=>> Init data Presuming executables of amber suite to be in /home/homeyer/Software/amber14_090314/bin =>> Reading input parameters Found VERBOSE => 0 Found PARALLEL => 0 Found PREFIX => snapshot Found PATH => ./ Found START => 1 Found STOP => 200 Found OFFSET => 1 Found COMPLEX => 1 Found RECEPTOR => 1 Found LIGAND => 1 Found COMPT => ./ras-raf.prmtop Found RECPT => ./ras.prmtop Found LIGPT => ./raf.prmtop Found GC => 0 Found AS => 0 Found DC => 0 Found MM => 1 Found GB => 1 Found PB => 1 Found MS => 1 Found NM => 0 Found PROC => 2 Found REFE => 0 Found INDI => 1.0 Found EXDI => 80.0 Found SCALE => 2 Found LINIT => 1000 Found ISTRNG => 0.0 Found RADIOPT => 0 Found ARCRES => 0.0625 Found INP => 1 Found SURFTEN => 0.005 Found SURFOFF => 0.00 Found IVCAP => 0 Found CUTCAP => -1.0 Found XCAP => 0.0 Found YCAP => 0.0 Found ZCAP => 0.0 Found DIELC => 1.0 Found IGB => 2 Found GBSA => 1 Found SALTCON => 0.00 Found EXTDIEL => 80.0 Found INTDIEL => 1.0 Found SURFTEN => 0.005 Found SURFOFF => 0.00 Found PROBE => 0.0 =>> Checking sanity Checking GENERAL Checking MM Checking PB Checking GB Checking MS =>> Creating input Sander input PBSA input =>> Calculating energy / entropy contributions Calc contrib for ./snapshot_com.crd.1 Checking atom numbers Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 1 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.2 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 2 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.3 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 3 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.4 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 4 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.5 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 5 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.6 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 6 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.7 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 7 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.8 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 8 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.9 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 9 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.10 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 10 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.11 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 11 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.12 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 12 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.13 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 13 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.14 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 14 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.15 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 15 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.16 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 16 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.17 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 17 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.18 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 18 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.19 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 19 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.20 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 20 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.21 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 21 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.22 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 22 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.23 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 23 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.24 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 24 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.25 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 25 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.26 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 26 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.27 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 27 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.28 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 28 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.29 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 29 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.30 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 30 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.31 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 31 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.32 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 32 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.33 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 33 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.34 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 34 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.35 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 35 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.36 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 36 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.37 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 37 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.38 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 38 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.39 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 39 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.40 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 40 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.41 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 41 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.42 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 42 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.43 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 43 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.44 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 44 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.45 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 45 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.46 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 46 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.47 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 47 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.48 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 48 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.49 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 49 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.50 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 50 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.51 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 51 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.52 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 52 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.53 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 53 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.54 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 54 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.55 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 55 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.56 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 56 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.57 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 57 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.58 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 58 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.59 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 59 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.60 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 60 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.61 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 61 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.62 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 62 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.63 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 63 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.64 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 64 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.65 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 65 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.66 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 66 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.67 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 67 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.68 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 68 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.69 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 69 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.70 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 70 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.71 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 71 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.72 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 72 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.73 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 73 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.74 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 74 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.75 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 75 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.76 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 76 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.77 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 77 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.78 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 78 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.79 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 79 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.80 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 80 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.81 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 81 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.82 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 82 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.83 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 83 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.84 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 84 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.85 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 85 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.86 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 86 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.87 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 87 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.88 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 88 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.89 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 89 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.90 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 90 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.91 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 91 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.92 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 92 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.93 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 93 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.94 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 94 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.95 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 95 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.96 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 96 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.97 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 97 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.98 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 98 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.99 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 99 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.100 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 100 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.101 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 101 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.102 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 102 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.103 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 103 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.104 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 104 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.105 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 105 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.106 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 106 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.107 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 107 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.108 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 108 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.109 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 109 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.110 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 110 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.111 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 111 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.112 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 112 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.113 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 113 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.114 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 114 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.115 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 115 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.116 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 116 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.117 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 117 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.118 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 118 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.119 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 119 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.120 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 120 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.121 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 121 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.122 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 122 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.123 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 123 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.124 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 124 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.125 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 125 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.126 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 126 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.127 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 127 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.128 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 128 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.129 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 129 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.130 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 130 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.131 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 131 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.132 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 132 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.133 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 133 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.134 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 134 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.135 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 135 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.136 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 136 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.137 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 137 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.138 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 138 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.139 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 139 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.140 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 140 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.141 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 141 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.142 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 142 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.143 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 143 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.144 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 144 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.145 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 145 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.146 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 146 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.147 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 147 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.148 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 148 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.149 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 149 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.150 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 150 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.151 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 151 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.152 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 152 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.153 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 153 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.154 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 154 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.155 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 155 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.156 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 156 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.157 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 157 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.158 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 158 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.159 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 159 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.160 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 160 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.161 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 161 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.162 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 162 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.163 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 163 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.164 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 164 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.165 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 165 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.166 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 166 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.167 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 167 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.168 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 168 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.169 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 169 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.170 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 170 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.171 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 171 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.172 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 172 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.173 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 173 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.174 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 174 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.175 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 175 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.176 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 176 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.177 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 177 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.178 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 178 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.179 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 179 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.180 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 180 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.181 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 181 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.182 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 182 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.183 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 183 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.184 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 184 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.185 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 185 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.186 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 186 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.187 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 187 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.188 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 188 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.189 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 189 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.190 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 190 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.191 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 191 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.192 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 192 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.193 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 193 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.194 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 194 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.195 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 195 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.196 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 196 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.197 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 197 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.198 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 198 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.199 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 199 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_com.crd.200 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 200 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.1 Checking atom numbers Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 1 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.2 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 2 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.3 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 3 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.4 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 4 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.5 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 5 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.6 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 6 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.7 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 7 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.8 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 8 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.9 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 9 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.10 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 10 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.11 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 11 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.12 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 12 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.13 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 13 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.14 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 14 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.15 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 15 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.16 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 16 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.17 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 17 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.18 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 18 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.19 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 19 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.20 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 20 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.21 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 21 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.22 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 22 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.23 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 23 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.24 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 24 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.25 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 25 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.26 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 26 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.27 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 27 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.28 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 28 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.29 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 29 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.30 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 30 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.31 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 31 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.32 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 32 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.33 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 33 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.34 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 34 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.35 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 35 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.36 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 36 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.37 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 37 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.38 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 38 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.39 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 39 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.40 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 40 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.41 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 41 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.42 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 42 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.43 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 43 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.44 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 44 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.45 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 45 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.46 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 46 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.47 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 47 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.48 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 48 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.49 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 49 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.50 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 50 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.51 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 51 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.52 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 52 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.53 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 53 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.54 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 54 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.55 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 55 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.56 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 56 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.57 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 57 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.58 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 58 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.59 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 59 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.60 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 60 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.61 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 61 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.62 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 62 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.63 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 63 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.64 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 64 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.65 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 65 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.66 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 66 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.67 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 67 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.68 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 68 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.69 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 69 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.70 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 70 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.71 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 71 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.72 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 72 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.73 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 73 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.74 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 74 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.75 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 75 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.76 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 76 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.77 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 77 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.78 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 78 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.79 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 79 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.80 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 80 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.81 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 81 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.82 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 82 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.83 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 83 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.84 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 84 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.85 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 85 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.86 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 86 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.87 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 87 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.88 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 88 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.89 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 89 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.90 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 90 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.91 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 91 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.92 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 92 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.93 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 93 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.94 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 94 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.95 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 95 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.96 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 96 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.97 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 97 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.98 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 98 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.99 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 99 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.100 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 100 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.101 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 101 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.102 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 102 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.103 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 103 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.104 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 104 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.105 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 105 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.106 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 106 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.107 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 107 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.108 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 108 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.109 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 109 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.110 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 110 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.111 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 111 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.112 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 112 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.113 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 113 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.114 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 114 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.115 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 115 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.116 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 116 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.117 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 117 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.118 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 118 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.119 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 119 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.120 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 120 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.121 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 121 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.122 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 122 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.123 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 123 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.124 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 124 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.125 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 125 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.126 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 126 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.127 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 127 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.128 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 128 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.129 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 129 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.130 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 130 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.131 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 131 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.132 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 132 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.133 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 133 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.134 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 134 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.135 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 135 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.136 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 136 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.137 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 137 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.138 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 138 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.139 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 139 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.140 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 140 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.141 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 141 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.142 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 142 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.143 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 143 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.144 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 144 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.145 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 145 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.146 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 146 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.147 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 147 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.148 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 148 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.149 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 149 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.150 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 150 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.151 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 151 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.152 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 152 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.153 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 153 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.154 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 154 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.155 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 155 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.156 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 156 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.157 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 157 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.158 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 158 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.159 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 159 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.160 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 160 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.161 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 161 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.162 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 162 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.163 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 163 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.164 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 164 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.165 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 165 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.166 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 166 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.167 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 167 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.168 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 168 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.169 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 169 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.170 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 170 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.171 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 171 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.172 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 172 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.173 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 173 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.174 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 174 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.175 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 175 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.176 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 176 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.177 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 177 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.178 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 178 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.179 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 179 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.180 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 180 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.181 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 181 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.182 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 182 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.183 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 183 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.184 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 184 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.185 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 185 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.186 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 186 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.187 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 187 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.188 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 188 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.189 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 189 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.190 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 190 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.191 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 191 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.192 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 192 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.193 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 193 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.194 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 194 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.195 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 195 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.196 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 196 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.197 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 197 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.198 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 198 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.199 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 199 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_rec.crd.200 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 200 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.1 Checking atom numbers Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 1 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.2 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 2 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.3 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 3 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.4 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 4 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.5 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 5 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.6 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 6 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.7 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 7 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.8 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 8 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.9 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 9 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.10 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 10 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.11 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 11 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.12 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 12 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.13 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 13 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.14 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 14 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.15 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 15 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.16 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 16 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.17 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 17 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.18 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 18 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.19 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 19 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.20 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 20 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.21 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 21 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.22 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 22 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.23 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 23 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.24 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 24 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.25 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 25 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.26 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 26 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.27 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 27 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.28 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 28 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.29 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 29 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.30 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 30 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.31 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 31 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.32 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 32 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.33 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 33 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.34 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 34 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.35 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 35 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.36 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 36 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.37 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 37 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.38 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 38 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.39 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 39 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.40 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 40 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.41 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 41 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.42 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 42 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.43 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 43 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.44 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 44 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.45 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 45 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.46 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 46 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.47 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 47 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.48 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 48 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.49 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 49 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.50 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 50 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.51 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 51 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.52 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 52 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.53 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 53 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.54 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 54 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.55 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 55 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.56 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 56 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.57 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 57 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.58 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 58 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.59 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 59 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.60 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 60 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.61 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 61 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.62 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 62 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.63 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 63 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.64 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 64 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.65 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 65 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.66 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 66 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.67 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 67 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.68 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 68 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.69 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 69 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.70 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 70 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.71 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 71 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.72 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 72 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.73 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 73 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.74 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 74 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.75 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 75 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.76 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 76 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.77 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 77 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.78 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 78 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.79 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 79 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.80 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 80 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.81 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 81 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.82 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 82 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.83 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 83 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.84 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 84 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.85 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 85 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.86 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 86 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.87 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 87 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.88 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 88 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.89 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 89 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.90 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 90 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.91 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 91 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.92 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 92 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.93 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 93 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.94 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 94 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.95 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 95 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.96 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 96 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.97 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 97 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.98 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 98 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.99 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 99 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.100 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 100 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.101 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 101 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.102 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 102 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.103 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 103 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.104 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 104 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.105 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 105 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.106 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 106 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.107 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 107 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.108 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 108 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.109 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 109 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.110 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 110 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.111 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 111 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.112 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 112 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.113 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 113 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.114 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 114 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.115 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 115 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.116 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 116 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.117 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 117 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.118 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 118 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.119 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 119 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.120 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 120 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.121 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 121 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.122 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 122 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.123 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 123 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.124 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 124 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.125 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 125 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.126 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 126 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.127 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 127 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.128 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 128 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.129 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 129 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.130 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 130 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.131 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 131 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.132 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 132 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.133 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 133 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.134 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 134 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.135 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 135 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.136 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 136 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.137 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 137 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.138 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 138 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.139 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 139 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.140 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 140 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.141 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 141 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.142 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 142 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.143 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 143 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.144 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 144 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.145 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 145 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.146 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 146 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.147 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 147 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.148 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 148 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.149 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 149 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.150 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 150 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.151 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 151 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.152 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 152 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.153 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 153 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.154 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 154 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.155 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 155 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.156 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 156 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.157 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 157 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.158 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 158 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.159 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 159 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.160 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 160 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.161 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 161 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.162 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 162 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.163 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 163 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.164 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 164 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.165 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 165 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.166 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 166 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.167 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 167 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.168 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 168 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.169 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 169 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.170 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 170 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.171 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 171 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.172 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 172 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.173 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 173 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.174 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 174 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.175 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 175 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.176 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 176 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.177 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 177 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.178 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 178 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.179 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 179 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.180 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 180 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.181 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 181 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.182 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 182 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.183 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 183 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.184 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 184 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.185 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 185 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.186 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 186 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.187 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 187 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.188 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 188 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.189 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 189 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.190 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 190 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.191 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 191 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.192 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 192 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.193 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 193 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.194 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 194 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.195 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 195 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.196 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 196 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.197 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 197 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.198 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 198 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.199 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 199 Ana MM/GB/SAS Ana PBSA Ana MS Calc contrib for ./snapshot_lig.crd.200 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Analyzing 200 Ana MM/GB/SAS Ana PBSA Ana MS =>> Doing statistics =>> Reading input =>> Reordering files Final order: 1. snapshot_com.all.out: - 2. snapshot_rec.all.out: - 3. snapshot_lig.all.out: - =>> Reading files Reading snapshot_com.all.out Reading snapshot_rec.all.out Checking consistency of CALC Checking consistency of DATA Reading snapshot_lig.all.out Checking consistency of CALC Checking consistency of DATA =>> Values of parameters TEMP = 300 R = 8.314 gammaP = 0.005 betaP = 0.00 gammaG = 0.005 betaG = 0.00 =>> Treat special parameters =>> Calc missing parameters Processing MM GAS Doing 1 MM ELE No values for MM_ELE existing -> Skipping For details see: http://ambermd.org/Questions/mm_pbsa.html#calc_missing_no_value_skipping Processing MM INT Doing 1 MM BOND Doing 1 MM ANGLE Doing 1 MM DIHED Doing 1 MM BOND Doing 1 MM ANGLE Doing 1 MM DIHED Doing 1 MM BOND Doing 1 MM ANGLE Doing 1 MM DIHED Processing MM ELE Doing 1 MM ELENB Doing 1 MM ELE14 Doing 1 MM ELENB Doing 1 MM ELE14 Doing 1 MM ELENB Doing 1 MM ELE14 Processing MM VDW Doing 1 MM VDWNB Doing 1 MM VDW14 Doing 1 MM VDWNB Doing 1 MM VDW14 Doing 1 MM VDWNB Doing 1 MM VDW14 Processing GB GBTOT Doing 1 GB GBSOL No values for GB_GBSOL existing -> Skipping For details see: http://ambermd.org/Questions/mm_pbsa.html#calc_missing_no_value_skipping Processing GB GBELE Doing 1 GB GB Doing 1 MM ELE Doing 1 GB GB Doing 1 MM ELE Doing 1 GB GB Doing 1 MM ELE Processing GB GBSOL Doing 1 GB GB Doing 1 GB GBSUR Doing 1 GB GB Doing 1 GB GBSUR Doing 1 GB GB Doing 1 GB GBSUR Processing PB PBSOL Doing 1 PB PBCAL Doing 1 PB PBSUR Doing 1 PB PBDIS Doing 1 PB PBCAL Doing 1 PB PBSUR Doing 1 PB PBDIS Doing 1 PB PBCAL Doing 1 PB PBSUR Doing 1 PB PBDIS Processing PB PBELE Doing 1 PB PBCAL Doing 1 MM ELE Doing 1 PB PBCAL Doing 1 MM ELE Doing 1 PB PBCAL Doing 1 MM ELE Processing PB PBTOT Doing 1 PB PBSOL Doing 1 MM GAS No values for MM_GAS existing -> Skipping For details see: http://ambermd.org/Questions/mm_pbsa.html#calc_missing_no_value_skipping Processing MM GAS Doing 1 MM ELE Doing 1 MM VDW Doing 1 MM INT Doing 1 MM ELE Doing 1 MM VDW Doing 1 MM INT Doing 1 MM ELE Doing 1 MM VDW Doing 1 MM INT Processing GB GBTOT Doing 1 GB GBSOL Doing 1 MM GAS Doing 1 GB GBSOL Doing 1 MM GAS Doing 1 GB GBSOL Doing 1 MM GAS Processing PB PBTOT Doing 1 PB PBSOL Doing 1 MM GAS Doing 1 PB PBSOL Doing 1 MM GAS Doing 1 PB PBSOL Doing 1 MM GAS =>> Calc delta from raw data =>> Calc average and stddev No skew or curtosis when zero variance in moment For details see: http://ambermd.org/Questions/mm_pbsa.html#calc_moments_skew No skew or curtosis when zero variance in moment For details see: http://ambermd.org/Questions/mm_pbsa.html#calc_moments_skew No skew or curtosis when zero variance in moment For details see: http://ambermd.org/Questions/mm_pbsa.html#calc_moments_skew No skew or curtosis when zero variance in moment For details see: http://ambermd.org/Questions/mm_pbsa.html#calc_moments_skew =>> Print output to snapshot_statistics.out =>> Print output (snap) to snapshot_statistics.out.snap