PDB LIG mode RSCC RSR RSZ LLDF 1rob C2P afitt 0.981 0.078 -0.06 -0.58 1rob C2P no_afitt 0.982 0.077 -0.16 -0.90 2mcp PC afitt 0.986 0.084 -0.42 0.15 2mcp PC no_afitt 0.987 0.084 -0.41 0.18 1s19 MC9 afitt 0.969 0.114 0.16 1.37 1s19 MC9 no_afitt 0.972 0.104 -0.03 0.88 1ywr LI9 afitt 0.913 0.136 -0.38 -0.09 1ywr LI9 no_afitt 0.938 0.128 -0.49 -0.25 1yqy 915 afitt 0.960 0.217 1.00 0.51 1yqy 915 no_afitt 0.963 0.207 0.82 0.37 1ydt IQB afitt 0.973 0.104 -0.16 0.10 1ydt IQB no_afitt 0.977 0.093 -0.43 -0.42 4ts1 TYT afitt 0.973 0.130 0.30 0.53 4ts1 TYT afitt 0.980 0.107 -0.18 0.65 4ts1 TYT no_afitt 0.975 0.121 0.10 0.30 4ts1 TYT no_afitt 0.979 0.103 -0.27 0.56 1lpz CMB afitt 0.906 0.189 0.94 1.30 1lpz CMB no_afitt 0.901 0.194 0.99 1.37 1pgp 6PG afitt 0.981 0.109 0.25 1.33 1pgp 6PG no_afitt 0.982 0.105 0.02 0.97 1cbs REA afitt 0.962 0.097 0.14 1.23 1cbs REA no_afitt 0.960 0.097 0.08 1.08 1w1p GIO afitt 0.949 0.124 0.24 1.25 1w1p GIO no_afitt 0.945 0.126 0.28 1.88 2bsm BSM afitt 0.984 0.087 -0.39 0.07 2bsm BSM no_afitt 0.986 0.085 -0.51 -0.19 1uou CMU afitt 0.973 0.155 0.73 -0.21 1uou CMU no_afitt 0.972 0.147 0.56 -0.42 1p62 GEO afitt 0.982 0.072 -0.72 -0.61 1p62 GEO no_afitt 0.983 0.068 -0.80 -0.81 1azm AZM afitt 0.989 0.077 -0.45 0.31 1azm AZM no_afitt 0.988 0.076 -0.53 0.03 1jla TNK afitt 0.957 0.134 -0.29 0.16 1jla TNK no_afitt 0.965 0.118 -0.55 -0.62 1ygc 905 afitt 0.974 0.087 -0.38 -0.25 1ygc 905 no_afitt 0.972 0.085 -0.41 -0.31 1hq2 PH2 afitt 0.985 0.053 -0.05 0.97 1hq2 PH2 no_afitt 0.984 0.054 -0.04 0.93 1l7f BCZ afitt 0.955 0.080 0.05 0.21 1l7f BCZ no_afitt 0.940 0.088 0.21 0.52 2br1 PFP afitt 0.947 0.125 -0.07 0.25 2br1 PFP no_afitt 0.951 0.115 -0.17 -0.02 1dib L34 afitt 0.902 0.187 1.67 2.67 1dib L34 no_afitt 0.920 0.170 1.20 1.90 1lqd CMI afitt 0.978 0.105 0.46 0.55 1lqd CMI no_afitt 0.979 0.102 0.31 0.38 1aj7 NPE afitt 0.903 0.218 1.19 0.38 1aj7 NPE no_afitt 0.920 0.202 0.89 0.18 1c5c TK4 afitt 0.982 0.083 -0.36 -0.29 1c5c TK4 no_afitt 0.983 0.079 -0.43 -0.35 1fvt 106 afitt 0.906 0.200 -0.02 0.35 1fvt 106 no_afitt 0.900 0.206 -0.01 0.31 1b9v RA2 afitt 0.961 0.092 -0.21 -0.26 1b9v RA2 no_afitt 0.962 0.090 -0.26 -0.36 1sln INH afitt 0.948 0.113 0.14 0.37 1sln INH no_afitt 0.953 0.109 0.05 0.25 1jd0 AZM afitt 0.980 0.083 0.01 0.59 1jd0 AZM afitt 0.986 0.065 -0.39 -0.20 1jd0 AZM no_afitt 0.983 0.076 -0.22 0.17 1jd0 AZM no_afitt 0.988 0.063 -0.51 -0.50 1c5p BAM afitt 0.974 0.117 0.69 1.11 1c5p BAM no_afitt 0.979 0.106 0.47 0.71 1w2g THM afitt 0.951 0.113 0.05 0.29 1w2g THM no_afitt 0.960 0.101 -0.19 -0.17 1mrg ADN afitt 0.974 0.109 0.09 -0.08 1mrg ADN no_afitt 0.976 0.097 -0.16 -0.18 1lyl LYT afitt 0.969 0.113 -0.03 999.00 1lyl LYT afitt 0.974 0.133 0.34 999.00 1lyl LYT afitt 0.958 0.129 0.26 999.00 1lyl LYT no_afitt 0.976 0.103 -0.22 999.00 1lyl LYT no_afitt 0.977 0.124 0.18 999.00 1lyl LYT no_afitt 0.965 0.117 0.04 999.00 1mbi IMD afitt 0.917 0.120 0.86 4.36 1mbi IMD no_afitt 0.912 0.122 0.87 4.08 2ada HPR afitt 0.990 0.055 -0.71 -0.35 2ada HPR no_afitt 0.992 0.048 -0.87 -0.88 1owe 675 afitt 0.883 0.117 0.70 3.62 1owe 675 no_afitt 0.885 0.116 0.65 3.46 1pbd PAB afitt 0.990 0.081 -0.27 0.39 1pbd PAB no_afitt 0.989 0.075 -0.43 0.15 1r55 097 afitt 0.955 0.083 -0.30 -0.25 1r55 097 no_afitt 0.955 0.080 -0.37 -0.46 1xoz CIA afitt 0.972 0.051 -0.41 -0.08 1xoz CIA no_afitt 0.973 0.050 -0.42 -0.11 1ukz AMQ afitt 0.987 0.081 -0.47 -0.23 1ukz AMQ no_afitt 0.989 0.075 -0.62 -0.48 1hp0 AD3 afitt 0.953 0.132 0.35 0.34 1hp0 AD3 afitt 0.933 0.171 1.09 0.57 1hp0 AD3 no_afitt 0.956 0.132 0.34 0.33 1hp0 AD3 no_afitt 0.942 0.161 0.88 0.39 1ezq RPR afitt 0.926 0.108 -0.11 -0.23 1ezq RPR no_afitt 0.929 0.110 -0.08 -0.20 1r58 AO5 afitt 0.952 0.117 0.03 1.75 1r58 AO5 no_afitt 0.960 0.107 -0.11 1.21 1xoq ROF afitt 0.987 0.063 -0.66 -0.91 1xoq ROF afitt 0.986 0.064 -0.63 -0.32 1xoq ROF no_afitt 0.985 0.064 -0.67 -0.86 1xoq ROF no_afitt 0.988 0.062 -0.72 -0.55 1b6k PI5 afitt 0.959 0.103 1.06 1.30 1b6k PI5 no_afitt 0.968 0.088 0.38 0.35 1b6j PI1 afitt 0.943 0.095 0.87 2.16 1b6j PI1 no_afitt 0.943 0.091 0.65 1.89 1b6m PI6 afitt 0.956 0.083 0.23 0.67 1b6m PI6 no_afitt 0.964 0.072 -0.20 -0.07 1b6l PI4 afitt 0.937 0.121 1.91 2.30 1b6l PI4 no_afitt 0.943 0.108 1.33 1.64 1a4k FRA afitt 0.865 0.187 0.34 999.00 1a4k FRA afitt 0.853 0.189 0.36 999.00 1a4k FRA no_afitt 0.865 0.182 0.23 999.00 1a4k FRA no_afitt 0.867 0.176 0.16 999.00 1hbv GAN afitt 0.869 0.193 3.26 4.99 1hbv GAN no_afitt 0.870 0.179 2.61 4.23 1mq5 XLC afitt 0.921 0.144 0.40 0.41 1mq5 XLC no_afitt 0.928 0.142 0.32 0.38 1mq6 XLD afitt 0.958 0.101 -0.35 -0.25 1mq6 XLD no_afitt 0.961 0.099 -0.43 -0.36 1u1c BAU afitt 0.968 0.124 -0.10 -0.25 1u1c BAU afitt 0.938 0.197 0.92 0.26 1u1c BAU afitt 0.962 0.123 -0.12 -0.10 1u1c BAU afitt 0.974 0.114 -0.24 -0.36 1u1c BAU afitt 0.977 0.107 -0.34 -0.37 1u1c BAU afitt 0.980 0.126 -0.07 0.59 1u1c BAU no_afitt 0.965 0.120 -0.14 -0.27 1u1c BAU no_afitt 0.941 0.197 1.03 0.24 1u1c BAU no_afitt 0.956 0.122 -0.11 -0.13 1u1c BAU no_afitt 0.971 0.114 -0.23 -0.26 1u1c BAU no_afitt 0.976 0.104 -0.39 -0.38 1u1c BAU no_afitt 0.979 0.119 -0.16 0.36 1ke5 LS1 afitt 0.978 0.091 -0.56 -0.67 1ke5 LS1 no_afitt 0.974 0.091 -0.56 -0.68 1qh7 XYP afitt 0.724 0.393 9.00 17.07 1qh7 XYP afitt 0.738 0.384 8.74 10.07 1qh7 XYP no_afitt 0.849 0.287 6.72 11.79 1qh7 XYP no_afitt 0.837 0.296 7.01 7.57 1ia1 TQ3 afitt 0.982 0.066 -0.31 0.31 1ia1 TQ3 afitt 0.983 0.074 -0.09 0.50 1ia1 TQ3 no_afitt 0.973 0.074 -0.19 0.64 1ia1 TQ3 no_afitt 0.977 0.072 -0.24 0.27 1qhi BPG afitt 0.945 0.127 -0.59 0.07 1qhi BPG afitt 0.913 0.165 -0.06 0.25 1qhi BPG no_afitt 0.941 0.131 -0.54 0.15 1qhi BPG no_afitt 0.914 0.177 0.05 0.40 1ivc ST2 afitt 0.870 0.249 3.95 13.25 1ivc ST2 no_afitt 0.860 0.253 3.93 12.37 1eve E20 afitt 0.974 0.102 -0.17 0.13 1eve E20 no_afitt 0.973 0.093 -0.38 -0.27 1jje BYS afitt 0.937 0.124 0.18 0.95 1jje BYS no_afitt 0.937 0.121 0.24 1.06 1fm6 BRL afitt 0.957 0.096 -0.82 -1.44 1fm6 BRL afitt 0.945 0.119 -0.61 -0.73 1fm6 BRL no_afitt 0.956 0.092 -0.75 -1.47 1fm6 BRL no_afitt 0.947 0.110 -0.61 -0.97 1fm9 570 afitt 0.959 0.118 -0.50 -0.64 1fm9 570 no_afitt 0.962 0.118 -0.48 -0.53 1v48 HA1 afitt 0.981 0.066 -0.82 -0.55 1v48 HA1 no_afitt 0.984 0.061 -0.95 -0.65 1yv3 BIT afitt 0.968 0.091 -0.53 0.08 1yv3 BIT no_afitt 0.967 0.091 -0.53 0.07 2pcp 1PC afitt 0.876 0.152 0.95 2.41 2pcp 1PC afitt 0.898 0.166 1.32 3.33 2pcp 1PC no_afitt 0.889 0.143 0.67 2.02 2pcp 1PC no_afitt 0.910 0.139 0.57 2.20 1cdg MAM afitt 0.925 0.150 1.72 4.67 1cdg MAM afitt 0.889 0.290 5.41 8.16 1cdg MAM afitt 0.731 0.376 7.68 5.51 1cdg MAM no_afitt 0.942 0.142 1.69 3.93 1cdg MAM no_afitt 0.899 0.282 5.79 8.39 1cdg MAM no_afitt 0.775 0.362 8.14 5.47 1of1 SCT afitt 0.969 0.122 -0.12 -0.23 1of1 SCT no_afitt 0.973 0.114 -0.22 -0.37 1of6 DTZ afitt 0.969 0.137 0.35 1.15 1of6 DTZ no_afitt 0.970 0.134 0.28 1.03 1mrk FMC afitt 0.763 0.223 2.81 10.62 1mrk FMC no_afitt 0.802 0.209 2.46 8.77 1tt1 KAJ afitt 0.984 0.115 0.32 0.55 1tt1 KAJ afitt 0.982 0.133 0.68 1.29 1tt1 KAJ no_afitt 0.977 0.116 0.31 0.54 1tt1 KAJ no_afitt 0.978 0.135 0.67 1.38 1hnn SKF afitt 0.987 0.119 0.02 0.48 1hnn SKF afitt 0.983 0.098 -0.36 -0.11 1hnn SKF no_afitt 0.988 0.108 -0.20 -0.08 1hnn SKF no_afitt 0.983 0.092 -0.49 -0.33 1snc THP afitt 0.960 0.073 -0.49 -0.24 1snc THP no_afitt 0.962 0.070 -0.55 -0.39 1m48 FRG afitt 0.941 0.119 -0.08 0.24 1m48 FRG afitt 0.950 0.112 -0.19 0.18 1m48 FRG no_afitt 0.943 0.112 -0.21 0.01 1m48 FRG no_afitt 0.959 0.095 -0.48 -0.21 1kel AAH afitt 0.951 0.101 -0.12 0.26 1kel AAH no_afitt 0.944 0.098 -0.21 0.15 1rnt 2GP afitt 0.955 0.103 0.79 0.66 1rnt 2GP no_afitt 0.959 0.101 0.65 0.48 1yvf PH7 afitt 0.909 0.132 -0.30 0.05 1yvf PH7 no_afitt 0.978 0.090 -0.85 -0.95 1ctr TFP afitt 0.900 0.177 2.38 3.67 1ctr TFP no_afitt 0.873 0.204 1.55 2.80 1ctt DHZ afitt 0.979 0.125 0.77 2.25 1ctt DHZ no_afitt 0.981 0.113 0.29 1.16 1r9o FLP afitt 0.851 0.158 0.57 1.06 1r9o FLP no_afitt 0.842 0.158 0.48 1.07 13gs SAS afitt 0.747 0.201 1.71 1.02 13gs SAS afitt 0.804 0.215 1.95 0.65 13gs SAS no_afitt 0.773 0.195 1.51 0.73 13gs SAS no_afitt 0.810 0.207 1.71 0.48 2bm2 PM2 afitt 0.952 0.101 -0.45 0.27 2bm2 PM2 no_afitt 0.949 0.095 -0.58 0.04 1v4s MRK afitt 0.957 0.084 -0.91 -0.76 1v4s MRK no_afitt 0.958 0.083 -0.92 -0.83 1exa 394 afitt 0.964 0.059 -0.73 -0.38 1exa 394 no_afitt 0.958 0.057 -0.81 -0.56 1fl3 SPB afitt 0.908 0.166 0.08 0.42 1fl3 SPB afitt 0.943 0.164 0.06 0.52 1fl3 SPB no_afitt 0.933 0.139 -0.25 -0.15 1fl3 SPB no_afitt 0.969 0.131 -0.35 -0.30 2tmn LEP afitt 0.978 0.053 -0.46 -0.75 2tmn LEP no_afitt 0.984 0.049 -0.60 -1.02 1i7z COC afitt 0.964 0.146 0.34 0.42 1i7z COC afitt 0.974 0.104 -0.36 -0.51 1i7z COC no_afitt 0.970 0.130 0.07 0.02 1i7z COC no_afitt 0.975 0.093 -0.55 -0.77 1iy7 CXA afitt 0.989 0.077 -0.17 -0.39 1iy7 CXA no_afitt 0.988 0.078 -0.16 -0.44 1gsp SGP afitt 0.914 0.147 3.17 2.69 1gsp SGP no_afitt 0.912 0.143 2.88 2.47 1f0s PR2 afitt 0.918 0.129 -0.04 -0.15 1f0s PR2 no_afitt 0.918 0.128 -0.08 -0.04 1f0u RPR afitt 0.958 0.086 0.15 0.24 1f0u RPR no_afitt 0.952 0.093 0.29 0.37 1f0t PR1 afitt 0.974 0.077 -0.21 -0.13 1f0t PR1 no_afitt 0.976 0.077 -0.22 -0.14 1k7f IAV afitt 0.884 0.164 0.34 -0.08 1k7f IAV no_afitt 0.891 0.161 0.30 -0.12 1hdy PYZ afitt 0.994 0.101 -0.42 -1.86 1hdy PYZ no_afitt 0.995 0.102 -0.40 -1.79 1lrh NLA afitt 0.900 0.164 1.52 3.31 1lrh NLA afitt 0.907 0.151 1.21 2.98 1lrh NLA afitt 0.910 0.132 0.77 2.73 1lrh NLA afitt 0.943 0.095 -0.11 0.93 1lrh NLA no_afitt 0.875 0.176 1.75 3.66 1lrh NLA no_afitt 0.907 0.148 1.10 2.90 1lrh NLA no_afitt 0.904 0.143 0.98 3.35 1lrh NLA no_afitt 0.949 0.086 -0.34 0.40 1vcj IBA afitt 0.964 0.094 0.01 0.56 1vcj IBA no_afitt 0.964 0.095 0.01 0.50 1x8x TYT afitt 0.976 0.091 -0.13 1.47 1x8x TYT no_afitt 0.978 0.091 -0.17 1.39 1ai5 MNP afitt 0.978 0.082 -0.25 -0.10 1ai5 MNP no_afitt 0.978 0.073 -0.50 -0.48 1br6 PT1 afitt 0.926 0.186 0.63 5.55 1br6 PT1 no_afitt 0.922 0.184 0.59 5.51 1c2t NHS afitt 0.850 0.191 1.14 0.58 1c2t NHS no_afitt 0.849 0.189 1.01 0.49 1mtw DX9 afitt 0.972 0.073 0.22 0.47 1mtw DX9 no_afitt 0.967 0.076 0.29 0.56 1mts BX3 afitt 0.909 0.120 0.86 1.73 1mts BX3 no_afitt 0.908 0.121 0.49 1.83 1fbl HTA afitt 0.965 0.105 0.05 1.49 1fbl HTA no_afitt 0.970 0.101 -0.08 1.18 1opk P16 afitt 0.955 0.115 0.11 0.79 1opk P16 no_afitt 0.959 0.110 -0.01 0.44 1q1g MTI afitt 0.946 0.104 -0.50 0.04 1q1g MTI afitt 0.918 0.130 -0.04 0.06 1q1g MTI afitt 0.930 0.129 -0.06 -0.14 1q1g MTI afitt 0.949 0.168 0.62 0.60 1q1g MTI afitt 0.950 0.104 -0.50 -0.11 1q1g MTI afitt 0.944 0.150 0.30 1.30 1q1g MTI no_afitt 0.952 0.100 -0.57 -0.13 1q1g MTI no_afitt 0.934 0.114 -0.32 -0.23 1q1g MTI no_afitt 0.947 0.111 -0.38 -0.51 1q1g MTI no_afitt 0.955 0.157 0.44 0.40 1q1g MTI no_afitt 0.955 0.101 -0.55 -0.19 1q1g MTI no_afitt 0.967 0.128 -0.08 0.54 1fjs Z34 afitt 0.845 0.168 1.16 1.77 1fjs Z34 no_afitt 0.840 0.183 1.32 1.99 1gm8 SOX afitt 0.909 0.139 1.65 2.63 1gm8 SOX no_afitt 0.910 0.140 1.66 2.59 1nav IH5 afitt 0.966 0.180 0.10 0.38 1nav IH5 no_afitt 0.963 0.172 0.00 0.25 1frp FDP afitt 0.972 0.089 -0.29 -0.41 1frp FDP afitt 0.985 0.074 -0.54 -0.71 1frp FDP no_afitt 0.985 0.074 -0.65 -0.52 1frp FDP no_afitt 0.990 0.065 -0.82 -0.65 1z95 198 afitt 0.969 0.121 0.31 0.92 1z95 198 no_afitt 0.971 0.115 0.17 0.72 1ydr IQP afitt 0.972 0.082 -0.54 -0.35 1ydr IQP no_afitt 0.969 0.082 -0.56 -0.33 1yds IQS afitt 0.967 0.081 -0.50 -0.33 1yds IQS no_afitt 0.969 0.079 -0.56 -0.41 1n46 PFA afitt 0.975 0.146 0.40 1.30 1n46 PFA afitt 0.961 0.176 0.94 1.07 1n46 PFA no_afitt 0.978 0.136 0.21 0.89 1n46 PFA no_afitt 0.966 0.165 0.74 0.72 1ulb GUN afitt 0.989 0.191 0.83 0.81 1ulb GUN no_afitt 0.986 0.179 0.41 0.45 1y6b AAX afitt 0.962 0.130 -0.26 -0.48 1y6b AAX no_afitt 0.965 0.121 -0.41 -0.69 1avd BTN afitt 0.965 0.154 -0.08 1.05 1avd BTN afitt 0.959 0.153 -0.09 1.18 1avd BTN no_afitt 0.978 0.119 -0.51 -0.56 1avd BTN no_afitt 0.971 0.123 -0.46 -0.53 1bkm 1C5 afitt 0.952 0.104 -0.26 0.06 1bkm 1C5 no_afitt 0.951 0.106 -0.29 -0.06 1sq5 PAU afitt 0.933 0.172 1.18 2.27 1sq5 PAU afitt 0.879 0.169 1.12 2.07 1sq5 PAU afitt 0.826 0.176 1.27 2.32 1sq5 PAU afitt 0.865 0.218 2.17 4.04 1sq5 PAU no_afitt 0.939 0.151 0.72 1.39 1sq5 PAU no_afitt 0.920 0.153 0.76 1.57 1sq5 PAU no_afitt 0.867 0.154 0.78 1.61 1sq5 PAU no_afitt 0.905 0.180 1.34 2.45 1c1b GCA afitt 0.970 0.165 0.19 0.84 1c1b GCA no_afitt 0.975 0.154 0.03 0.55 1n2j PAF afitt 0.942 0.187 0.97 0.96 1n2j PAF afitt 0.933 0.216 1.44 1.51 1n2j PAF no_afitt 0.947 0.187 0.98 0.95 1n2j PAF no_afitt 0.934 0.212 1.39 1.44 1fcx 184 afitt 0.950 0.081 -0.09 0.57 1fcx 184 no_afitt 0.933 0.082 -0.10 0.49 1fcz 156 afitt 0.946 0.098 0.28 1.54 1fcz 156 no_afitt 0.941 0.097 0.23 1.48 1a28 STR afitt 0.939 0.142 0.08 0.78 1a28 STR no_afitt 0.945 0.132 -0.08 0.50 1r1h BIR afitt 0.974 0.081 -0.74 -0.57 1r1h BIR no_afitt 0.973 0.078 -0.81 -0.78 1g9v RQ3 afitt 0.933 0.097 0.43 1.84 1g9v RQ3 afitt 0.958 0.083 -0.02 0.50 1g9v RQ3 no_afitt 0.940 0.091 0.20 1.19 1g9v RQ3 no_afitt 0.951 0.074 -0.34 -0.30 1tow CRZ afitt 0.957 0.078 -0.09 0.74 1tow CRZ no_afitt 0.926 0.095 -0.07 1.13 1k1j FD2 afitt 0.954 0.103 0.08 -0.04 1k1j FD2 no_afitt 0.958 0.092 -0.18 -0.26 1m2z DEX afitt 0.934 0.290 0.99 3.57 1m2z DEX afitt 0.949 0.224 0.37 1.12 1m2z DEX no_afitt 0.948 0.257 0.65 2.49 1m2z DEX no_afitt 0.960 0.194 0.07 0.62 1ivd ST1 afitt 0.919 0.101 -0.47 -0.86 1ivd ST1 no_afitt 0.932 0.088 -0.90 -1.46 1ive ST3 afitt 0.978 0.139 1.75 5.62 1ive ST3 no_afitt 0.977 0.141 1.78 5.65 1ivf DAN afitt 0.981 0.091 0.17 0.74 1ivf DAN no_afitt 0.984 0.078 -0.31 -0.17 1p2y NCT afitt 0.963 0.252 3.17 1.68 1p2y NCT no_afitt 0.963 0.241 2.92 1.43 1ivb ST1 afitt 0.844 0.230 -9.99 -459.16 1ivb ST1 no_afitt 0.866 0.267 -9.99 -434.66 1cet CLQ afitt 0.940 0.205 3.09 5.31 1cet CLQ no_afitt 0.940 0.206 2.98 5.03 1dd7 1PM afitt 0.944 0.110 -0.08 1.14 1dd7 1PM no_afitt 0.952 0.098 -0.27 0.63 1v0p PVB afitt 0.865 0.196 0.90 0.66 1v0p PVB no_afitt 0.871 0.186 0.71 0.40 1igj DGX afitt 0.848 0.229 2.17 5.37 1igj DGX afitt 0.854 0.226 2.11 4.12 1igj DGX no_afitt 0.867 0.216 1.65 4.88 1igj DGX no_afitt 0.864 0.221 1.75 3.58 1t40 ID5 afitt 0.980 0.062 -0.45 -0.42 1t40 ID5 no_afitt 0.978 0.062 -0.50 -0.50 1eoc 4NC afitt 0.974 0.078 -0.34 0.12 1eoc 4NC no_afitt 0.976 0.075 -0.42 -0.11 1s3v TQD afitt 0.953 0.109 0.00 0.60 1s3v TQD no_afitt 0.946 0.111 0.02 0.71 1ibg OBN afitt 0.913 0.145 0.06 0.27 1ibg OBN no_afitt 0.916 0.133 -0.16 -0.10 2ctc HFA afitt 0.962 0.075 0.01 0.35 2ctc HFA no_afitt 0.962 0.066 -0.23 -0.09 4cox IMN afitt 0.954 0.135 -0.44 -0.06 4cox IMN no_afitt 0.957 0.128 -0.61 -0.23 1t9b 1CS afitt 0.956 0.111 0.47 3.71 1t9b 1CS afitt 0.976 0.076 -0.32 1.03 1t9b 1CS no_afitt 0.953 0.109 0.43 3.51 1t9b 1CS no_afitt 0.977 0.073 -0.39 0.80 1cx2 S58 afitt 0.963 0.133 -0.45 -0.46 1cx2 S58 no_afitt 0.978 0.108 -1.02 -1.31 1tz8 DES afitt 0.910 0.157 1.06 1.70 1tz8 DES afitt 0.915 0.197 1.91 3.08 1tz8 DES afitt 0.969 0.102 -0.12 -0.44 1tz8 DES no_afitt 0.905 0.156 1.05 1.78 1tz8 DES no_afitt 0.923 0.184 1.66 3.35 1tz8 DES no_afitt 0.968 0.105 -0.07 -0.18 1cqp 803 afitt 0.925 0.135 0.31 0.99 1cqp 803 afitt 0.920 0.147 0.51 0.55 1cqp 803 no_afitt 0.917 0.139 0.33 0.95 1cqp 803 no_afitt 0.918 0.151 0.54 0.55 1kzk JE2 afitt 0.973 0.076 0.15 0.98 1kzk JE2 no_afitt 0.970 0.079 0.24 1.05 1nhv 154 afitt 0.865 0.241 0.77 1.90 1nhv 154 afitt 0.884 0.298 1.44 3.47 1nhv 154 no_afitt 0.877 0.222 0.49 1.44 1nhv 154 no_afitt 0.900 0.284 1.20 2.49 1pmn 984 afitt 0.921 0.135 -0.11 0.21 1pmn 984 no_afitt 0.943 0.113 -0.45 -0.26 1mzc BNE afitt 0.971 0.158 1.36 1.71 1mzc BNE no_afitt 0.972 0.149 1.15 1.39 1hvy D16 afitt 0.928 0.123 0.49 0.13 1hvy D16 afitt 0.917 0.129 0.62 0.05 1hvy D16 afitt 0.932 0.110 0.20 0.02 1hvy D16 afitt 0.938 0.108 0.16 -0.02 1hvy D16 no_afitt 0.933 0.113 0.25 -0.02 1hvy D16 no_afitt 0.919 0.120 0.41 -0.07 1hvy D16 no_afitt 0.940 0.107 0.12 -0.05 1hvy D16 no_afitt 0.933 0.113 0.25 0.03 1sj0 E4D afitt 0.949 0.080 -0.46 -0.45 1sj0 E4D no_afitt 0.954 0.072 -0.61 -0.64 1gpk HUP afitt 0.972 0.086 -0.21 0.35 1gpk HUP no_afitt 0.963 0.087 -0.21 0.31 1hgj AMN afitt 0.930 0.140 -0.07 0.13 1hgj AMN afitt 0.940 0.145 -0.03 -0.18 1hgj AMN afitt 0.938 0.129 -0.16 0.78 1hgj AMN no_afitt 0.940 0.128 -0.17 -0.16 1hgj AMN no_afitt 0.958 0.119 -0.25 -0.16 1hgj AMN no_afitt 0.950 0.118 -0.26 0.42 1hgh MNA afitt 0.975 0.090 -0.44 -0.67 1hgh MNA afitt 0.916 0.189 0.47 1.95 1hgh MNA afitt 0.952 0.116 -0.20 -0.37 1hgh MNA afitt 0.920 0.156 0.17 1.19 1hgh MNA afitt 0.976 0.079 -0.54 -1.44 1hgh MNA afitt 0.954 0.139 0.01 0.78 1hgh MNA no_afitt 0.977 0.084 -0.50 -0.77 1hgh MNA no_afitt 0.932 0.166 0.24 1.38 1hgh MNA no_afitt 0.959 0.106 -0.31 -0.63 1hgh MNA no_afitt 0.936 0.131 -0.08 0.33 1hgh MNA no_afitt 0.977 0.085 -0.50 -1.19 1hgh MNA no_afitt 0.961 0.143 0.03 0.82 1hgi ANA afitt 0.934 0.137 0.00 0.71 1hgi ANA afitt 0.924 0.160 0.23 0.70 1hgi ANA afitt 0.935 0.135 -0.02 0.13 1hgi ANA no_afitt 0.942 0.124 -0.14 0.27 1hgi ANA no_afitt 0.955 0.129 -0.09 -0.07 1hgi ANA no_afitt 0.948 0.118 -0.19 -0.10 1meh MOA afitt 0.924 0.124 -0.07 -0.05 1meh MOA no_afitt 0.922 0.121 -0.11 -0.08 1u4d DBQ afitt 0.935 0.180 0.99 1.00 1u4d DBQ afitt 0.953 0.106 -0.50 0.04 1u4d DBQ no_afitt 0.909 0.167 0.71 0.81 1u4d DBQ no_afitt 0.946 0.111 -0.41 0.16 1xm6 5RM afitt 0.947 0.136 0.05 0.17 1xm6 5RM afitt 0.964 0.130 -0.04 0.39 1xm6 5RM no_afitt 0.954 0.127 -0.10 -0.01 1xm6 5RM no_afitt 0.971 0.114 -0.29 -0.07 1ml1 PGA afitt 0.988 0.071 -1.00 -0.92 1ml1 PGA no_afitt 0.990 0.066 -1.13 -1.21 1oq5 CEL afitt 0.965 0.098 0.36 0.76 1oq5 CEL no_afitt 0.975 0.084 -0.04 0.11 1coy AND afitt 0.830 0.171 2.05 4.06 1coy AND no_afitt 0.840 0.163 1.86 3.67 1q41 IXM afitt 0.963 0.129 -0.34 0.01 1q41 IXM afitt 0.932 0.131 -0.32 0.24 1q41 IXM no_afitt 0.964 0.114 -0.51 -0.46 1q41 IXM no_afitt 0.934 0.116 -0.48 -0.45 1c3i TR1 afitt 0.953 0.104 0.44 0.20 1c3i TR1 no_afitt 0.962 0.093 0.11 -0.11 1mmv 3AR afitt 0.946 0.170 0.28 0.66 1mmv 3AR afitt 0.943 0.239 1.28 3.16 1mmv 3AR no_afitt 0.965 0.152 0.01 0.29 1mmv 3AR no_afitt 0.965 0.219 0.99 2.55 1oyt FSN afitt 0.924 0.102 0.80 1.25 1oyt FSN no_afitt 0.918 0.108 0.92 1.63 1l2s STC afitt 0.967 0.081 -0.28 -0.19 1l2s STC afitt 0.941 0.110 0.40 0.70 1l2s STC afitt 0.883 0.123 0.70 1.21 1l2s STC no_afitt 0.977 0.074 -0.47 -0.35 1l2s STC no_afitt 0.950 0.110 0.39 0.70 1l2s STC no_afitt 0.886 0.117 0.56 1.08 1k3u IAD afitt 0.946 0.083 0.06 -0.32 1k3u IAD no_afitt 0.939 0.094 0.29 0.10 1hww SWA afitt 0.984 0.094 0.09 4.54 1hww SWA no_afitt 0.984 0.086 -0.09 3.21 1j3j CP6 afitt 0.951 0.139 -0.17 0.23 1j3j CP6 afitt 0.928 0.117 -0.37 -0.92 1j3j CP6 no_afitt 0.953 0.130 -0.26 0.08 1j3j CP6 no_afitt 0.922 0.117 -0.37 -0.88 1eta T44 afitt 0.960 0.172 0.95 999.00 1eta T44 afitt 0.953 0.183 1.07 999.00 1eta T44 no_afitt 0.962 0.171 0.83 999.00 1eta T44 no_afitt 0.954 0.183 0.96 999.00 1k7e IAG afitt 0.955 0.157 0.96 0.19 1k7e IAG no_afitt 0.954 0.153 0.86 0.03 1nhu 153 afitt 0.784 0.255 3.31 2.59 1nhu 153 afitt 0.837 0.224 2.57 3.91 1nhu 153 no_afitt 0.826 0.247 3.03 2.22 1nhu 153 no_afitt 0.862 0.208 2.12 3.37 1d3h A26 afitt 0.954 0.102 -0.02 -0.02 1d3h A26 no_afitt 0.965 0.090 -0.19 -0.11 1n2v BDI afitt 0.960 0.114 0.10 0.13 1n2v BDI no_afitt 0.958 0.112 0.06 0.05 1c5x ESI afitt 0.997 0.062 -0.35 -0.20 1c5x ESI no_afitt 0.997 0.059 -0.43 -0.40 1uml FR4 afitt 0.958 0.156 0.43 0.77 1uml FR4 no_afitt 0.963 0.143 0.19 0.52 3ptb BEN afitt 0.964 0.070 -0.36 -0.28 3ptb BEN no_afitt 0.970 0.062 -0.58 -0.62 1sqn NDR afitt 0.940 0.080 -0.35 -0.25 1sqn NDR afitt 0.943 0.095 -0.10 0.51 1sqn NDR no_afitt 0.943 0.078 -0.39 -0.35 1sqn NDR no_afitt 0.945 0.086 -0.25 0.12 1gwx 433 afitt 0.954 0.105 -0.73 -0.41 1gwx 433 afitt 0.944 0.112 -0.64 -0.74 1gwx 433 no_afitt 0.958 0.101 -0.81 -0.56 1gwx 433 no_afitt 0.956 0.101 -0.81 -1.20 1hwi 115 afitt 0.933 0.104 -0.63 -0.94 1hwi 115 afitt 0.898 0.135 -0.14 0.46 1hwi 115 afitt 0.907 0.121 -0.36 -0.60 1hwi 115 afitt 0.907 0.128 -0.25 -0.04 1hwi 115 no_afitt 0.941 0.102 -0.67 -0.93 1hwi 115 no_afitt 0.900 0.129 -0.24 0.23 1hwi 115 no_afitt 0.921 0.110 -0.54 -0.77 1hwi 115 no_afitt 0.920 0.115 -0.46 -0.50