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#     Model     Gr.Name     Method Ligand Molprobity suite wwPDB report (Mogul) Strain Energy Pharmacore
    ab-initio/
    optimized		     auto/
    man.		     modif.
    map.		      fit Molprobity Cablam RNA UnDowser Chain-average on Ligands     MM     NNP     PH4
    MP score     Clash
score		     Rota
out,%		     Rama
out,%		     Rama
fv,%		     Conf
out,%		     Cα
out,%		     Suite
out,%		     Pucker
out,%		     HOH
clash,%		     Lig     Angl
rmsz		     Bond
rmsz		     Angl
out		     Bond
out		     Chirl
out		     Ring
out		     Tors
out		     Clash     Complete     Composite
Score
1 T0201EM001_1 kihara abinit+opt auto+man no refit 1.55 2.81 0.80 1.28 92.15 4.00 0.98 - - 1.25 PTQ 1.70 2.08 5.00 8.00 0.00 0.00 4.00 0.00 1.00 0.17 2.60 3.90 53.30
2 T0201EM001_2 kihara optim auto+man no optimized 1.35 3.05 0.11 0.00 96.27 2.30 0.69 - - 1.03 PTQ 1.43 1.29 5.00 2.00 0.00 0.00 4.00 2.00 1.00 0.34 6.30 8.20 58.87
3 T0201EM001_3 kihara optim auto+man no refit 1.35 3.62 0.11 0.10 96.76 2.30 0.79 - - 1.08 PTQ 1.60 1.80 7.00 4.00 0.00 0.00 3.00 2.00 1.00 0.23 2.40 4.10 56.00
4 T0201EM002_1 si abinit+opt auto no refit 3.03 31.67 3.40 4.25 86.05 6.80 1.60 - - 40.15 PTQ 2.75 2.10 9.50 7.25 0.00 0.00 6.00 1.25 1.00 0.08 18.30 11.30 71.74
5 T0201EM002_2 si not_optim auto no refit 1.67 6.32 0.34 0.00 95.44 1.90 0.76 - - 20.10 PTQ 2.49 2.38 9.25 6.00 0.00 0.00 4.00 2.00 1.00 0.08 11.70 10.60 73.19
6 T0201EM002_3 si abinit+opt auto no refit 3.00 58.85 0.29 8.68 78.37 10.20 1.27 - - 52.49 PTQ 2.24 2.02 8.25 3.25 0.00 0.00 2.50 2.75 1.00 0.12 18.80 14.10 61.06
7 T0201EM003_1 dimaio optim auto+man no refit 1.60 10.60 0.00 0.00 97.74 1.30 0.59 - - 0.21 PTQ 1.82 2.77 4.00 6.00 0.00 0.00 3.00 0.00 1.00 0.10 8.70 7.00 57.98
8 T0201EM003_2 dimaio optim auto+man no refit 1.58 11.72 0.00 0.00 98.04 1.20 0.59 - - 0.60 PTQ 1.90 2.82 4.00 6.00 0.00 0.00 3.00 0.00 1.00 0.09 8.10 10.70 57.19
9 T0201EM003_3 dimaio optim auto+man no refit 1.62 11.72 0.00 0.10 97.84 1.20 0.59 - - 0.73 PTQ 1.84 1.48 6.00 5.00 0.00 0.00 4.00 0.00 1.00 0.24 3.50 3.60 44.52
10 T0201EM004_1 cheng abinit+opt auto+man no refit 3.61 260.68 0.20 5.64 79.46 5.20 0.72 - - - PTQ 1.67 2.39 4.00 4.00 0.00 0.00 5.00 13.50 1.00 0.14 8.80 9.50 52.59
11 T0201EM004_2 cheng abinit+opt auto+man no refit 3.17 109.51 0.63 3.43 84.31 3.40 0.99 - - - PTQ 1.67 2.39 4.00 4.25 0.00 0.00 5.00 0.00 1.00 0.14 8.90 8.90 50.39
12 T0201EM005_1 chiu not_optim auto+man no refit 1.30 3.86 0.00 0.00 97.30 2.40 0.79 - - 2.12 PTQ 1.36 1.83 2.00 5.75 0.00 0.00 6.00 4.00 1.00 0.26 9.40 10.20 53.37
13 T0201EM005_2 chiu not_optim auto+man no refit 1.29 3.67 0.00 0.00 97.30 2.40 0.79 - - 2.12 PTQ 1.34 1.32 2.00 3.75 0.00 0.00 5.25 1.00 1.00 0.36 6.00 6.90 66.59
14 T0201EM006_1 mattbaker abinit+opt auto+man no refit 1.72 5.78 1.35 0.10 95.61 2.90 0.79 - - 2.49 PTQ 1.14 1.05 3.00 0.00 0.00 0.00 5.00 0.00 1.00 0.45 4.90 3.30 65.15
15 T0201EM007_1 perez optim auto+man no optimized 1.38 1.56 1.17 0.22 93.52 2.30 0.71 - - 0.00 PTQ 1.59 1.79 3.75 6.00 0.00 0.00 1.75 0.75 0.99 0.23 4.40 4.20 57.70
16 T0201EM008_1 emsley optim auto+man no refit 0.70 0.56 1.03 0.20 98.33 1.90 0.59 - - 0.53 PTQ 0.73 0.23 1.00 0.00 0.00 0.00 3.00 0.00 1.00 0.75 6.10 2.30 78.37
17 T0201EM009_1 phenix optim auto+man no refit 1.40 5.88 0.91 0.00 97.64 2.00 0.79 - - 5.21 PTQ 1.27 1.32 2.00 2.00 0.00 0.00 2.00 0.50 1.00 0.37 5.60 5.30 63.72
18 T0201EM010_1 chojnowski abinit+opt auto+man no refit 1.27 2.70 1.38 0.00 97.45 1.40 0.69 - - 3.05 PTQ 0.54 0.18 0.00 0.00 0.00 0.00 5.00 0.50 1.00 0.86 8.10 8.30 48.22
19 T0201EM011_1 igaev abinit+opt auto+man yes optimized 2.37 16.83 2.25 0.22 94.55 2.40 0.79 - - - PTQ 1.45 1.47 3.50 3.00 0.00 0.00 5.00 0.00 1.00 0.31 6.60 7.80 61.59
20 T0201EM012_1 palmer optim auto+man no refit 1.25 3.17 0.57 0.10 97.25 1.80 0.69 - - 1.64 PTQ 1.06 0.48 2.00 0.00 0.00 0.00 4.00 0.00 1.00 0.59 7.40 6.10 74.26
21 T0201EM013_1 singharoy optim auto+man no optimized 1.27 3.37 0.00 0.10 97.25 2.20 0.79 - - 2.73 PTQ 1.58 1.61 4.00 2.00 0.00 0.00 4.00 2.00 1.00 0.26 7.70 8.40 51.67
22 T0201EM014_1 kao optim manual no refit 1.07 2.80 0.11 0.00 98.23 1.80 0.79 - - 16.52 PTQ 0.31 0.13 0.00 0.00 0.00 0.00 3.00 1.00 1.00 0.94 4.20 3.80 78.72
23 T0201EM015_1 schroeder optim auto+man yes refit 2.45 15.85 3.42 0.76 95.09 3.00 1.11 - - 0.83 PTQ 0.91 0.84 1.25 0.75 0.00 0.00 2.50 0.00 1.00 0.55 5.30 4.40 81.04
24 T0201EM6cvm - reference - - - 1.28 3.63 0.00 0.00 97.30 2.40 0.79 - - 6.44 PTQ 1.67 2.39 4.00 4.00 0.00 0.00 5.00 1.50 1.00 0.14 - - -
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