USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 308 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 18 CYS SG : rot 173:sc= -1.86! USER MOD Set 1.2: A 22 SER OG : rot 180:sc= 0.0107 USER MOD Set 1.3: A 23 SER OG : rot 109:sc= 0.29 USER MOD Set 1.4: A 37 CYS SG : rot 176:sc= -0.573! USER MOD Set 2.1: A 4 CYS SG : rot 99:sc= 0.649 USER MOD Set 2.2: A 5 HIS : no HD1:sc= -0.468 K(o=6.1,f=6.6) USER MOD Set 2.3: A 11 CYS SG : rot -43:sc= 0.932 USER MOD Set 2.4: A 30 CYS SG : rot 177:sc= 2.68 USER MOD Set 2.5: A 36 CYS SG : rot 74:sc= 2.29 USER MOD Single : A 1 TYR N :NH3+ 172:sc= 1.03 (180deg=0.926) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= -0.003 K(o=-0.003,f=-1.5) USER MOD Single : A 6 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00641) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc=-0.000607 X(o=-0.00061,f=-0.23) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -171:sc=-0.00742 (180deg=-0.145) USER MOD Single : A 27 LYS NZ :NH3+ 151:sc= 0 (180deg=-0.0445) USER MOD Single : A 28 MET CE :methyl 142:sc= -0.921 (180deg=-1.18) USER MOD Single : A 35 LYS NZ :NH3+ -141:sc= -0.371 (180deg=-3.62!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -10.299 -4.239 -5.216 1.00 0.00 N ATOM 2 CA TYR A 1 -9.098 -4.861 -4.636 1.00 0.00 C ATOM 3 C TYR A 1 -8.050 -5.223 -5.701 1.00 0.00 C ATOM 4 O TYR A 1 -6.854 -5.026 -5.470 1.00 0.00 O ATOM 5 CB TYR A 1 -9.471 -6.053 -3.750 1.00 0.00 C ATOM 6 CG TYR A 1 -10.210 -7.151 -4.488 1.00 0.00 C ATOM 7 CD1 TYR A 1 -11.613 -7.104 -4.618 1.00 0.00 C ATOM 8 CD2 TYR A 1 -9.487 -8.196 -5.091 1.00 0.00 C ATOM 9 CE1 TYR A 1 -12.286 -8.087 -5.362 1.00 0.00 C ATOM 10 CE2 TYR A 1 -10.153 -9.179 -5.838 1.00 0.00 C ATOM 11 CZ TYR A 1 -11.556 -9.124 -5.981 1.00 0.00 C ATOM 12 OH TYR A 1 -12.200 -10.025 -6.764 1.00 0.00 O ATOM 0 H1 TYR A 1 -11.027 -4.138 -4.480 1.00 0.00 H new ATOM 0 H2 TYR A 1 -10.056 -3.301 -5.594 1.00 0.00 H new ATOM 0 H3 TYR A 1 -10.664 -4.838 -5.984 1.00 0.00 H new ATOM 0 HA TYR A 1 -8.622 -4.117 -3.997 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -8.563 -6.468 -3.313 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -10.090 -5.702 -2.925 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -12.172 -6.310 -4.144 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -8.414 -8.242 -4.978 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -13.361 -8.049 -5.460 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -9.593 -9.977 -6.303 1.00 0.00 H new ATOM 0 HH TYR A 1 -11.554 -10.673 -7.116 1.00 0.00 H new ATOM 22 N LYS A 2 -8.435 -5.780 -6.860 1.00 0.00 N ATOM 23 CA LYS A 2 -7.524 -6.474 -7.777 1.00 0.00 C ATOM 24 C LYS A 2 -6.393 -5.594 -8.313 1.00 0.00 C ATOM 25 O LYS A 2 -5.325 -6.136 -8.574 1.00 0.00 O ATOM 26 CB LYS A 2 -8.315 -7.126 -8.934 1.00 0.00 C ATOM 27 CG LYS A 2 -8.004 -8.617 -9.156 1.00 0.00 C ATOM 28 CD LYS A 2 -6.636 -8.928 -9.789 1.00 0.00 C ATOM 29 CE LYS A 2 -6.561 -10.428 -10.114 1.00 0.00 C ATOM 30 NZ LYS A 2 -5.331 -10.856 -10.809 1.00 0.00 N ATOM 0 H LYS A 2 -9.400 -5.759 -7.189 1.00 0.00 H new ATOM 0 HA LYS A 2 -7.036 -7.251 -7.189 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -9.381 -7.015 -8.737 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -8.103 -6.582 -9.855 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -8.063 -9.128 -8.195 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -8.782 -9.041 -9.791 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -6.499 -8.340 -10.696 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -5.834 -8.651 -9.105 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.649 -10.990 -9.185 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.420 -10.694 -10.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -5.371 -11.880 -10.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -5.251 -10.351 -11.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -4.504 -10.639 -10.217 1.00 0.00 H new ATOM 44 N GLN A 3 -6.577 -4.279 -8.474 1.00 0.00 N ATOM 45 CA GLN A 3 -5.493 -3.389 -8.905 1.00 0.00 C ATOM 46 C GLN A 3 -4.383 -3.368 -7.855 1.00 0.00 C ATOM 47 O GLN A 3 -3.199 -3.450 -8.171 1.00 0.00 O ATOM 48 CB GLN A 3 -6.030 -1.969 -9.130 1.00 0.00 C ATOM 49 CG GLN A 3 -4.936 -1.002 -9.609 1.00 0.00 C ATOM 50 CD GLN A 3 -5.403 0.451 -9.672 1.00 0.00 C ATOM 51 OE1 GLN A 3 -5.532 1.107 -8.647 1.00 0.00 O ATOM 52 NE2 GLN A 3 -5.627 1.004 -10.852 1.00 0.00 N ATOM 0 H GLN A 3 -7.467 -3.807 -8.312 1.00 0.00 H new ATOM 0 HA GLN A 3 -5.085 -3.763 -9.844 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -6.833 -1.999 -9.866 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -6.462 -1.595 -8.202 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -4.079 -1.073 -8.939 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -4.595 -1.310 -10.597 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -5.518 0.452 -11.703 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -5.909 1.982 -10.911 1.00 0.00 H new ATOM 61 N CYS A 4 -4.774 -3.234 -6.590 1.00 0.00 N ATOM 62 CA CYS A 4 -3.870 -3.222 -5.457 1.00 0.00 C ATOM 63 C CYS A 4 -3.127 -4.560 -5.404 1.00 0.00 C ATOM 64 O CYS A 4 -1.893 -4.567 -5.412 1.00 0.00 O ATOM 65 CB CYS A 4 -4.691 -2.864 -4.207 1.00 0.00 C ATOM 66 SG CYS A 4 -4.466 -3.814 -2.706 1.00 0.00 S ATOM 0 H CYS A 4 -5.753 -3.129 -6.325 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.088 -2.467 -5.534 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.485 -1.821 -3.968 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.745 -2.926 -4.479 1.00 0.00 H new ATOM 0 HG CYS A 4 -3.675 -3.170 -1.899 1.00 0.00 H new ATOM 71 N HIS A 5 -3.869 -5.674 -5.464 1.00 0.00 N ATOM 72 CA HIS A 5 -3.297 -7.021 -5.483 1.00 0.00 C ATOM 73 C HIS A 5 -2.379 -7.220 -6.702 1.00 0.00 C ATOM 74 O HIS A 5 -1.401 -7.961 -6.605 1.00 0.00 O ATOM 75 CB HIS A 5 -4.407 -8.094 -5.411 1.00 0.00 C ATOM 76 CG HIS A 5 -5.255 -8.107 -4.146 1.00 0.00 C ATOM 77 ND1 HIS A 5 -6.230 -9.037 -3.831 1.00 0.00 N ATOM 78 CD2 HIS A 5 -5.190 -7.231 -3.093 1.00 0.00 C ATOM 79 CE1 HIS A 5 -6.750 -8.714 -2.633 1.00 0.00 C ATOM 80 NE2 HIS A 5 -6.154 -7.608 -2.152 1.00 0.00 N ATOM 0 H HIS A 5 -4.888 -5.663 -5.501 1.00 0.00 H new ATOM 0 HA HIS A 5 -2.676 -7.138 -4.595 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -5.070 -7.958 -6.265 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -3.943 -9.074 -5.521 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -4.512 -6.395 -3.005 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -7.532 -9.263 -2.130 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -6.364 -7.136 -1.272 1.00 0.00 H new ATOM 88 N LYS A 6 -2.624 -6.522 -7.823 1.00 0.00 N ATOM 89 CA LYS A 6 -1.805 -6.597 -9.034 1.00 0.00 C ATOM 90 C LYS A 6 -0.345 -6.272 -8.734 1.00 0.00 C ATOM 91 O LYS A 6 0.514 -7.079 -9.081 1.00 0.00 O ATOM 92 CB LYS A 6 -2.354 -5.703 -10.171 1.00 0.00 C ATOM 93 CG LYS A 6 -2.471 -6.457 -11.506 1.00 0.00 C ATOM 94 CD LYS A 6 -3.796 -7.234 -11.609 1.00 0.00 C ATOM 95 CE LYS A 6 -4.964 -6.360 -12.094 1.00 0.00 C ATOM 96 NZ LYS A 6 -4.887 -6.062 -13.537 1.00 0.00 N ATOM 0 H LYS A 6 -3.412 -5.880 -7.910 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.857 -7.627 -9.387 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.334 -5.319 -9.887 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.699 -4.841 -10.300 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.400 -5.748 -12.331 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.635 -7.149 -11.607 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.668 -8.073 -12.293 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.043 -7.653 -10.634 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.905 -6.867 -11.881 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.971 -5.425 -11.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.723 -5.514 -13.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.027 -5.510 -13.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.856 -6.952 -14.074 1.00 0.00 H new ATOM 110 N LYS A 7 -0.028 -5.155 -8.057 1.00 0.00 N ATOM 111 CA LYS A 7 1.365 -4.849 -7.715 1.00 0.00 C ATOM 112 C LYS A 7 1.835 -5.586 -6.457 1.00 0.00 C ATOM 113 O LYS A 7 2.836 -5.177 -5.862 1.00 0.00 O ATOM 114 CB LYS A 7 1.627 -3.328 -7.643 1.00 0.00 C ATOM 115 CG LYS A 7 2.871 -3.050 -8.529 1.00 0.00 C ATOM 116 CD LYS A 7 3.785 -1.855 -8.276 1.00 0.00 C ATOM 117 CE LYS A 7 3.388 -0.533 -8.942 1.00 0.00 C ATOM 118 NZ LYS A 7 4.572 0.310 -9.240 1.00 0.00 N ATOM 0 H LYS A 7 -0.707 -4.462 -7.742 1.00 0.00 H new ATOM 0 HA LYS A 7 1.976 -5.229 -8.534 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.763 -2.769 -8.002 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.806 -3.014 -6.615 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.497 -3.941 -8.483 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.515 -2.963 -9.555 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.841 -1.691 -7.200 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.789 -2.117 -8.611 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.847 -0.739 -9.865 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.708 0.013 -8.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.263 1.195 -9.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.075 0.528 -8.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.209 -0.201 -9.883 1.00 0.00 H new ATOM 132 N GLY A 8 1.118 -6.616 -6.006 1.00 0.00 N ATOM 133 CA GLY A 8 1.401 -7.322 -4.768 1.00 0.00 C ATOM 134 C GLY A 8 0.963 -6.537 -3.535 1.00 0.00 C ATOM 135 O GLY A 8 1.251 -6.975 -2.422 1.00 0.00 O ATOM 0 H GLY A 8 0.309 -6.986 -6.505 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.894 -8.287 -4.780 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.470 -7.524 -4.705 1.00 0.00 H new ATOM 139 N GLY A 9 0.318 -5.376 -3.687 1.00 0.00 N ATOM 140 CA GLY A 9 -0.178 -4.617 -2.551 1.00 0.00 C ATOM 141 C GLY A 9 -1.284 -5.379 -1.837 1.00 0.00 C ATOM 142 O GLY A 9 -2.092 -6.035 -2.486 1.00 0.00 O ATOM 0 H GLY A 9 0.130 -4.946 -4.593 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.638 -4.416 -1.857 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.554 -3.651 -2.889 1.00 0.00 H new ATOM 146 N HIS A 10 -1.325 -5.252 -0.510 1.00 0.00 N ATOM 147 CA HIS A 10 -2.340 -5.878 0.323 1.00 0.00 C ATOM 148 C HIS A 10 -3.356 -4.837 0.801 1.00 0.00 C ATOM 149 O HIS A 10 -4.469 -4.852 0.291 1.00 0.00 O ATOM 150 CB HIS A 10 -1.692 -6.693 1.445 1.00 0.00 C ATOM 151 CG HIS A 10 -2.302 -8.064 1.544 1.00 0.00 C ATOM 152 ND1 HIS A 10 -2.313 -9.028 0.562 1.00 0.00 N ATOM 153 CD2 HIS A 10 -3.048 -8.529 2.583 1.00 0.00 C ATOM 154 CE1 HIS A 10 -3.047 -10.058 1.002 1.00 0.00 C ATOM 155 NE2 HIS A 10 -3.507 -9.807 2.239 1.00 0.00 N ATOM 0 H HIS A 10 -0.645 -4.705 0.018 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.910 -6.597 -0.265 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -0.621 -6.781 1.262 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.811 -6.170 2.394 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.250 -8.007 3.507 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.241 -10.961 0.443 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.078 -10.426 2.815 1.00 0.00 H new ATOM 163 N CYS A 11 -2.976 -3.940 1.726 1.00 0.00 N ATOM 164 CA CYS A 11 -3.742 -2.839 2.330 1.00 0.00 C ATOM 165 C CYS A 11 -3.130 -2.551 3.702 1.00 0.00 C ATOM 166 O CYS A 11 -3.479 -3.271 4.639 1.00 0.00 O ATOM 167 CB CYS A 11 -5.245 -3.144 2.527 1.00 0.00 C ATOM 168 SG CYS A 11 -6.394 -2.702 1.201 1.00 0.00 S ATOM 0 H CYS A 11 -2.030 -3.972 2.107 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.685 -1.993 1.645 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.345 -4.214 2.710 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.571 -2.633 3.433 1.00 0.00 H new ATOM 0 HG CYS A 11 -6.102 -1.518 0.751 1.00 0.00 H new ATOM 173 N PHE A 12 -2.228 -1.560 3.844 1.00 0.00 N ATOM 174 CA PHE A 12 -1.560 -1.350 5.138 1.00 0.00 C ATOM 175 C PHE A 12 -1.426 0.097 5.550 1.00 0.00 C ATOM 176 O PHE A 12 -0.881 0.828 4.718 1.00 0.00 O ATOM 177 CB PHE A 12 -0.114 -1.866 5.136 1.00 0.00 C ATOM 178 CG PHE A 12 0.122 -3.233 4.611 1.00 0.00 C ATOM 179 CD1 PHE A 12 -0.626 -4.275 5.140 1.00 0.00 C ATOM 180 CD2 PHE A 12 1.101 -3.455 3.634 1.00 0.00 C ATOM 181 CE1 PHE A 12 -0.463 -5.558 4.637 1.00 0.00 C ATOM 182 CE2 PHE A 12 1.270 -4.751 3.120 1.00 0.00 C ATOM 183 CZ PHE A 12 0.495 -5.812 3.635 1.00 0.00 C ATOM 0 H PHE A 12 -1.953 -0.913 3.104 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.211 -1.891 5.825 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.491 -1.172 4.552 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.258 -1.829 6.160 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.330 -4.089 5.938 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.717 -2.641 3.281 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.073 -6.365 5.015 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.989 -4.935 2.335 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.636 -6.816 3.262 1.00 0.00 H new ATOM 193 N PRO A 13 -1.845 0.504 6.775 1.00 0.00 N ATOM 194 CA PRO A 13 -2.139 1.886 7.190 1.00 0.00 C ATOM 195 C PRO A 13 -0.956 2.796 6.860 1.00 0.00 C ATOM 196 O PRO A 13 0.192 2.381 6.917 1.00 0.00 O ATOM 197 CB PRO A 13 -2.488 1.816 8.670 1.00 0.00 C ATOM 198 CG PRO A 13 -1.864 0.534 9.191 1.00 0.00 C ATOM 199 CD PRO A 13 -1.795 -0.360 7.952 1.00 0.00 C ATOM 0 HA PRO A 13 -2.980 2.326 6.654 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -2.099 2.683 9.203 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.568 1.811 8.816 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.875 0.712 9.613 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.470 0.084 9.977 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.877 -0.948 7.956 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.626 -1.066 7.943 1.00 0.00 H new ATOM 207 N LYS A 14 -1.216 4.035 6.455 1.00 0.00 N ATOM 208 CA LYS A 14 -0.206 5.047 6.146 1.00 0.00 C ATOM 209 C LYS A 14 0.831 5.089 7.270 1.00 0.00 C ATOM 210 O LYS A 14 2.025 5.119 6.970 1.00 0.00 O ATOM 211 CB LYS A 14 -0.983 6.358 5.877 1.00 0.00 C ATOM 212 CG LYS A 14 -0.253 7.688 6.093 1.00 0.00 C ATOM 213 CD LYS A 14 0.398 8.304 4.848 1.00 0.00 C ATOM 214 CE LYS A 14 1.386 7.374 4.134 1.00 0.00 C ATOM 215 NZ LYS A 14 2.204 8.129 3.159 1.00 0.00 N ATOM 0 H LYS A 14 -2.169 4.376 6.328 1.00 0.00 H new ATOM 0 HA LYS A 14 0.387 4.836 5.256 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.331 6.333 4.845 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.869 6.357 6.512 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.962 8.407 6.502 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.520 7.538 6.847 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.385 8.592 4.147 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.919 9.217 5.137 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.035 6.894 4.866 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.841 6.581 3.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.866 7.481 2.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.582 8.567 2.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.739 8.870 3.655 1.00 0.00 H new ATOM 229 N GLU A 15 0.388 4.965 8.517 1.00 0.00 N ATOM 230 CA GLU A 15 1.227 4.895 9.720 1.00 0.00 C ATOM 231 C GLU A 15 2.131 3.663 9.828 1.00 0.00 C ATOM 232 O GLU A 15 3.127 3.713 10.547 1.00 0.00 O ATOM 233 CB GLU A 15 0.359 5.017 10.968 1.00 0.00 C ATOM 234 CG GLU A 15 -0.768 3.996 10.979 1.00 0.00 C ATOM 235 CD GLU A 15 -1.398 3.764 12.346 1.00 0.00 C ATOM 236 OE1 GLU A 15 -2.366 4.477 12.691 1.00 0.00 O ATOM 237 OE2 GLU A 15 -0.994 2.801 13.038 1.00 0.00 O ATOM 0 H GLU A 15 -0.608 4.908 8.732 1.00 0.00 H new ATOM 0 HA GLU A 15 1.913 5.738 9.633 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.978 4.883 11.855 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.061 6.021 11.021 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.544 4.323 10.286 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.385 3.047 10.604 1.00 0.00 H new ATOM 244 N LYS A 16 1.838 2.575 9.107 1.00 0.00 N ATOM 245 CA LYS A 16 2.699 1.390 9.053 1.00 0.00 C ATOM 246 C LYS A 16 4.060 1.744 8.497 1.00 0.00 C ATOM 247 O LYS A 16 5.032 1.088 8.840 1.00 0.00 O ATOM 248 CB LYS A 16 2.030 0.236 8.249 1.00 0.00 C ATOM 249 CG LYS A 16 2.204 0.298 6.722 1.00 0.00 C ATOM 250 CD LYS A 16 3.398 -0.492 6.200 1.00 0.00 C ATOM 251 CE LYS A 16 3.274 -2.001 5.968 1.00 0.00 C ATOM 252 NZ LYS A 16 3.257 -2.841 7.183 1.00 0.00 N ATOM 0 H LYS A 16 0.993 2.492 8.542 1.00 0.00 H new ATOM 0 HA LYS A 16 2.840 1.027 10.071 1.00 0.00 H new ATOM 0 HB2 LYS A 16 2.435 -0.712 8.604 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.964 0.231 8.475 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.297 -0.078 6.248 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.312 1.340 6.421 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.696 -0.042 5.253 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.220 -0.338 6.899 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.359 -2.189 5.407 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.105 -2.322 5.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.324 -3.843 6.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.064 -2.591 7.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.371 -2.681 7.703 1.00 0.00 H new ATOM 266 N ILE A 17 4.075 2.755 7.623 1.00 0.00 N ATOM 267 CA ILE A 17 5.163 3.273 6.827 1.00 0.00 C ATOM 268 C ILE A 17 5.991 2.080 6.293 1.00 0.00 C ATOM 269 O ILE A 17 6.920 1.610 6.955 1.00 0.00 O ATOM 270 CB ILE A 17 5.944 4.284 7.707 1.00 0.00 C ATOM 271 CG1 ILE A 17 5.406 5.716 7.480 1.00 0.00 C ATOM 272 CG2 ILE A 17 7.449 4.382 7.354 1.00 0.00 C ATOM 273 CD1 ILE A 17 5.467 6.510 8.791 1.00 0.00 C ATOM 0 H ILE A 17 3.220 3.282 7.445 1.00 0.00 H new ATOM 0 HA ILE A 17 4.837 3.820 5.942 1.00 0.00 H new ATOM 0 HB ILE A 17 5.814 3.919 8.726 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.995 6.218 6.713 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.379 5.675 7.117 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.930 5.108 8.010 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.918 3.407 7.486 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.560 4.701 6.317 1.00 0.00 H new ATOM 0 HD11 ILE A 17 5.087 7.518 8.624 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.858 6.013 9.546 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.500 6.564 9.136 1.00 0.00 H new ATOM 285 N CYS A 18 5.640 1.518 5.130 1.00 0.00 N ATOM 286 CA CYS A 18 6.505 0.474 4.593 1.00 0.00 C ATOM 287 C CYS A 18 7.772 1.170 4.088 1.00 0.00 C ATOM 288 O CYS A 18 7.675 2.283 3.562 1.00 0.00 O ATOM 289 CB CYS A 18 5.863 -0.363 3.500 1.00 0.00 C ATOM 290 SG CYS A 18 6.012 -2.121 3.926 1.00 0.00 S ATOM 0 H CYS A 18 4.816 1.752 4.576 1.00 0.00 H new ATOM 0 HA CYS A 18 6.724 -0.244 5.383 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.813 -0.092 3.388 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.347 -0.166 2.543 1.00 0.00 H new ATOM 0 HG CYS A 18 5.329 -2.832 3.079 1.00 0.00 H new ATOM 295 N LEU A 19 8.933 0.545 4.262 1.00 0.00 N ATOM 296 CA LEU A 19 10.231 1.131 3.946 1.00 0.00 C ATOM 297 C LEU A 19 11.150 -0.014 3.502 1.00 0.00 C ATOM 298 O LEU A 19 10.979 -1.130 3.997 1.00 0.00 O ATOM 299 CB LEU A 19 10.736 1.909 5.187 1.00 0.00 C ATOM 300 CG LEU A 19 11.195 3.362 4.925 1.00 0.00 C ATOM 301 CD1 LEU A 19 10.196 4.241 4.152 1.00 0.00 C ATOM 302 CD2 LEU A 19 11.485 4.046 6.265 1.00 0.00 C ATOM 0 H LEU A 19 8.999 -0.402 4.634 1.00 0.00 H new ATOM 0 HA LEU A 19 10.191 1.854 3.131 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.939 1.927 5.931 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.568 1.358 5.625 1.00 0.00 H new ATOM 0 HG LEU A 19 12.078 3.271 4.293 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.614 5.239 4.022 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.002 3.798 3.175 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.263 4.309 4.711 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.809 5.071 6.087 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.581 4.052 6.874 1.00 0.00 H new ATOM 0 HD23 LEU A 19 12.271 3.502 6.788 1.00 0.00 H new ATOM 314 N PRO A 20 12.110 0.199 2.592 1.00 0.00 N ATOM 315 CA PRO A 20 12.340 1.451 1.888 1.00 0.00 C ATOM 316 C PRO A 20 11.209 1.789 0.908 1.00 0.00 C ATOM 317 O PRO A 20 10.411 0.908 0.574 1.00 0.00 O ATOM 318 CB PRO A 20 13.672 1.255 1.194 1.00 0.00 C ATOM 319 CG PRO A 20 13.725 -0.237 0.899 1.00 0.00 C ATOM 320 CD PRO A 20 13.013 -0.837 2.109 1.00 0.00 C ATOM 0 HA PRO A 20 12.358 2.304 2.567 1.00 0.00 H new ATOM 0 HB2 PRO A 20 13.735 1.844 0.279 1.00 0.00 H new ATOM 0 HB3 PRO A 20 14.501 1.565 1.830 1.00 0.00 H new ATOM 0 HG2 PRO A 20 13.219 -0.485 -0.034 1.00 0.00 H new ATOM 0 HG3 PRO A 20 14.750 -0.597 0.811 1.00 0.00 H new ATOM 0 HD2 PRO A 20 12.464 -1.737 1.833 1.00 0.00 H new ATOM 0 HD3 PRO A 20 13.727 -1.124 2.881 1.00 0.00 H new ATOM 328 N PRO A 21 11.080 3.061 0.502 1.00 0.00 N ATOM 329 CA PRO A 21 9.973 3.523 -0.319 1.00 0.00 C ATOM 330 C PRO A 21 10.188 3.107 -1.780 1.00 0.00 C ATOM 331 O PRO A 21 10.569 3.914 -2.627 1.00 0.00 O ATOM 332 CB PRO A 21 9.914 5.036 -0.090 1.00 0.00 C ATOM 333 CG PRO A 21 11.372 5.408 0.183 1.00 0.00 C ATOM 334 CD PRO A 21 11.951 4.172 0.868 1.00 0.00 C ATOM 0 HA PRO A 21 9.013 3.079 -0.054 1.00 0.00 H new ATOM 0 HB2 PRO A 21 9.522 5.560 -0.962 1.00 0.00 H new ATOM 0 HB3 PRO A 21 9.270 5.291 0.751 1.00 0.00 H new ATOM 0 HG2 PRO A 21 11.904 5.638 -0.740 1.00 0.00 H new ATOM 0 HG3 PRO A 21 11.446 6.289 0.821 1.00 0.00 H new ATOM 0 HD2 PRO A 21 12.975 3.989 0.541 1.00 0.00 H new ATOM 0 HD3 PRO A 21 11.981 4.304 1.950 1.00 0.00 H new ATOM 342 N SER A 22 9.945 1.831 -2.072 1.00 0.00 N ATOM 343 CA SER A 22 10.027 1.235 -3.398 1.00 0.00 C ATOM 344 C SER A 22 8.745 0.460 -3.693 1.00 0.00 C ATOM 345 O SER A 22 8.065 0.688 -4.702 1.00 0.00 O ATOM 346 CB SER A 22 11.281 0.356 -3.480 1.00 0.00 C ATOM 347 OG SER A 22 11.346 -0.578 -2.415 1.00 0.00 O ATOM 0 H SER A 22 9.674 1.157 -1.357 1.00 0.00 H new ATOM 0 HA SER A 22 10.117 2.007 -4.162 1.00 0.00 H new ATOM 0 HB2 SER A 22 11.288 -0.177 -4.431 1.00 0.00 H new ATOM 0 HB3 SER A 22 12.169 0.988 -3.462 1.00 0.00 H new ATOM 0 HG SER A 22 12.158 -1.120 -2.504 1.00 0.00 H new ATOM 353 N SER A 23 8.411 -0.499 -2.830 1.00 0.00 N ATOM 354 CA SER A 23 7.177 -1.245 -2.841 1.00 0.00 C ATOM 355 C SER A 23 6.023 -0.419 -2.291 1.00 0.00 C ATOM 356 O SER A 23 4.889 -0.764 -2.590 1.00 0.00 O ATOM 357 CB SER A 23 7.369 -2.506 -1.995 1.00 0.00 C ATOM 358 OG SER A 23 8.356 -2.417 -0.975 1.00 0.00 O ATOM 0 H SER A 23 9.032 -0.782 -2.072 1.00 0.00 H new ATOM 0 HA SER A 23 6.928 -1.508 -3.869 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.415 -2.760 -1.532 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.631 -3.330 -2.658 1.00 0.00 H new ATOM 0 HG SER A 23 7.919 -2.400 -0.098 1.00 0.00 H new ATOM 364 N ASP A 24 6.253 0.642 -1.515 1.00 0.00 N ATOM 365 CA ASP A 24 5.226 1.457 -0.845 1.00 0.00 C ATOM 366 C ASP A 24 4.667 2.503 -1.830 1.00 0.00 C ATOM 367 O ASP A 24 4.683 3.706 -1.561 1.00 0.00 O ATOM 368 CB ASP A 24 5.858 2.084 0.413 1.00 0.00 C ATOM 369 CG ASP A 24 4.837 2.700 1.371 1.00 0.00 C ATOM 370 OD1 ASP A 24 4.021 1.959 1.980 1.00 0.00 O ATOM 371 OD2 ASP A 24 4.890 3.927 1.624 1.00 0.00 O ATOM 0 H ASP A 24 7.198 0.974 -1.325 1.00 0.00 H new ATOM 0 HA ASP A 24 4.377 0.851 -0.529 1.00 0.00 H new ATOM 0 HB2 ASP A 24 6.426 1.319 0.943 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.567 2.853 0.108 1.00 0.00 H new ATOM 376 N PHE A 25 4.289 2.046 -3.033 1.00 0.00 N ATOM 377 CA PHE A 25 4.290 2.810 -4.284 1.00 0.00 C ATOM 378 C PHE A 25 3.688 4.206 -4.138 1.00 0.00 C ATOM 379 O PHE A 25 4.357 5.197 -4.413 1.00 0.00 O ATOM 380 CB PHE A 25 3.636 2.030 -5.450 1.00 0.00 C ATOM 381 CG PHE A 25 2.846 0.797 -5.086 1.00 0.00 C ATOM 382 CD1 PHE A 25 1.497 0.904 -4.709 1.00 0.00 C ATOM 383 CD2 PHE A 25 3.468 -0.460 -5.089 1.00 0.00 C ATOM 384 CE1 PHE A 25 0.787 -0.236 -4.297 1.00 0.00 C ATOM 385 CE2 PHE A 25 2.792 -1.595 -4.618 1.00 0.00 C ATOM 386 CZ PHE A 25 1.440 -1.488 -4.234 1.00 0.00 C ATOM 0 H PHE A 25 3.960 1.090 -3.163 1.00 0.00 H new ATOM 0 HA PHE A 25 5.341 2.953 -4.536 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.975 2.711 -5.986 1.00 0.00 H new ATOM 0 HB3 PHE A 25 4.422 1.736 -6.145 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.005 1.865 -4.736 1.00 0.00 H new ATOM 0 HD2 PHE A 25 4.479 -0.555 -5.458 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.256 -0.156 -4.029 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.303 -2.544 -4.550 1.00 0.00 H new ATOM 0 HZ PHE A 25 0.904 -2.361 -3.892 1.00 0.00 H new ATOM 396 N GLY A 26 2.402 4.283 -3.802 1.00 0.00 N ATOM 397 CA GLY A 26 1.675 5.535 -3.720 1.00 0.00 C ATOM 398 C GLY A 26 0.184 5.300 -3.714 1.00 0.00 C ATOM 399 O GLY A 26 -0.511 6.014 -4.430 1.00 0.00 O ATOM 0 H GLY A 26 1.835 3.465 -3.578 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.965 6.069 -2.815 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.942 6.170 -4.565 1.00 0.00 H new ATOM 403 N LYS A 27 -0.304 4.300 -2.960 1.00 0.00 N ATOM 404 CA LYS A 27 -1.652 3.750 -3.092 1.00 0.00 C ATOM 405 C LYS A 27 -1.896 3.258 -4.526 1.00 0.00 C ATOM 406 O LYS A 27 -1.070 3.404 -5.432 1.00 0.00 O ATOM 407 CB LYS A 27 -2.653 4.805 -2.563 1.00 0.00 C ATOM 408 CG LYS A 27 -4.120 4.407 -2.347 1.00 0.00 C ATOM 409 CD LYS A 27 -4.924 5.464 -1.581 1.00 0.00 C ATOM 410 CE LYS A 27 -5.470 6.624 -2.432 1.00 0.00 C ATOM 411 NZ LYS A 27 -4.534 7.771 -2.501 1.00 0.00 N ATOM 0 H LYS A 27 0.244 3.847 -2.229 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.793 2.856 -2.484 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -2.270 5.172 -1.611 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.640 5.645 -3.257 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.589 4.234 -3.315 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.158 3.464 -1.801 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.762 4.972 -1.088 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.292 5.878 -0.796 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -5.674 6.265 -3.441 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.420 6.960 -2.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.668 8.275 -3.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.721 8.420 -1.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.555 7.425 -2.441 1.00 0.00 H new ATOM 425 N MET A 28 -2.998 2.539 -4.650 1.00 0.00 N ATOM 426 CA MET A 28 -3.557 1.957 -5.839 1.00 0.00 C ATOM 427 C MET A 28 -5.059 2.175 -5.734 1.00 0.00 C ATOM 428 O MET A 28 -5.611 3.088 -6.339 1.00 0.00 O ATOM 429 CB MET A 28 -3.187 0.466 -5.901 1.00 0.00 C ATOM 430 CG MET A 28 -1.762 0.260 -6.393 1.00 0.00 C ATOM 431 SD MET A 28 -1.590 0.248 -8.189 1.00 0.00 S ATOM 432 CE MET A 28 0.191 0.496 -8.336 1.00 0.00 C ATOM 0 H MET A 28 -3.574 2.333 -3.834 1.00 0.00 H new ATOM 0 HA MET A 28 -3.174 2.408 -6.755 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.298 0.022 -4.912 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.879 -0.054 -6.563 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.132 1.050 -5.985 1.00 0.00 H new ATOM 0 HG3 MET A 28 -1.387 -0.684 -5.998 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.575 -0.105 -9.160 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.397 1.549 -8.528 1.00 0.00 H new ATOM 0 HE3 MET A 28 0.678 0.195 -7.409 1.00 0.00 H new ATOM 442 N ASP A 29 -5.701 1.383 -4.878 1.00 0.00 N ATOM 443 CA ASP A 29 -7.112 1.015 -5.002 1.00 0.00 C ATOM 444 C ASP A 29 -7.801 0.885 -3.636 1.00 0.00 C ATOM 445 O ASP A 29 -8.987 0.560 -3.575 1.00 0.00 O ATOM 446 CB ASP A 29 -7.128 -0.305 -5.771 1.00 0.00 C ATOM 447 CG ASP A 29 -8.509 -0.875 -6.069 1.00 0.00 C ATOM 448 OD1 ASP A 29 -9.350 -0.197 -6.702 1.00 0.00 O ATOM 449 OD2 ASP A 29 -8.725 -2.061 -5.738 1.00 0.00 O ATOM 0 H ASP A 29 -5.247 0.971 -4.063 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.673 1.789 -5.525 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.602 -0.162 -6.715 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -6.565 -1.044 -5.201 1.00 0.00 H new ATOM 454 N CYS A 30 -7.057 1.123 -2.547 1.00 0.00 N ATOM 455 CA CYS A 30 -7.563 1.120 -1.175 1.00 0.00 C ATOM 456 C CYS A 30 -8.580 2.233 -0.949 1.00 0.00 C ATOM 457 O CYS A 30 -8.661 3.179 -1.739 1.00 0.00 O ATOM 458 CB CYS A 30 -6.410 1.392 -0.193 1.00 0.00 C ATOM 459 SG CYS A 30 -5.166 0.116 0.034 1.00 0.00 S ATOM 0 H CYS A 30 -6.059 1.328 -2.602 1.00 0.00 H new ATOM 0 HA CYS A 30 -8.022 0.145 -1.012 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.901 2.298 -0.521 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -6.847 1.607 0.782 1.00 0.00 H new ATOM 0 HG CYS A 30 -4.247 0.545 0.848 1.00 0.00 H new ATOM 464 N ARG A 31 -9.162 2.205 0.257 1.00 0.00 N ATOM 465 CA ARG A 31 -9.553 3.403 0.998 1.00 0.00 C ATOM 466 C ARG A 31 -8.513 4.474 0.749 1.00 0.00 C ATOM 467 O ARG A 31 -7.309 4.217 0.816 1.00 0.00 O ATOM 468 CB ARG A 31 -9.633 3.182 2.531 1.00 0.00 C ATOM 469 CG ARG A 31 -9.673 1.715 2.944 1.00 0.00 C ATOM 470 CD ARG A 31 -9.999 1.477 4.415 1.00 0.00 C ATOM 471 NE ARG A 31 -10.169 0.035 4.662 1.00 0.00 N ATOM 472 CZ ARG A 31 -11.195 -0.566 5.277 1.00 0.00 C ATOM 473 NH1 ARG A 31 -12.137 0.132 5.898 1.00 0.00 N ATOM 474 NH2 ARG A 31 -11.272 -1.889 5.257 1.00 0.00 N ATOM 0 H ARG A 31 -9.376 1.337 0.748 1.00 0.00 H new ATOM 0 HA ARG A 31 -10.547 3.683 0.649 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.773 3.658 3.002 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.523 3.681 2.914 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.414 1.200 2.333 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.707 1.262 2.722 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -9.199 1.871 5.042 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.909 2.011 4.686 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.422 -0.573 4.327 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -12.090 1.151 5.914 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -12.909 -0.350 6.359 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -10.556 -2.434 4.778 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.048 -2.362 5.721 1.00 0.00 H new ATOM 488 N TRP A 32 -8.991 5.695 0.645 1.00 0.00 N ATOM 489 CA TRP A 32 -8.171 6.859 0.364 1.00 0.00 C ATOM 490 C TRP A 32 -7.191 7.108 1.500 1.00 0.00 C ATOM 491 O TRP A 32 -6.031 7.453 1.260 1.00 0.00 O ATOM 492 CB TRP A 32 -9.140 8.026 0.118 1.00 0.00 C ATOM 493 CG TRP A 32 -8.616 9.408 -0.101 1.00 0.00 C ATOM 494 CD1 TRP A 32 -7.370 9.760 -0.482 1.00 0.00 C ATOM 495 CD2 TRP A 32 -9.357 10.654 0.053 1.00 0.00 C ATOM 496 NE1 TRP A 32 -7.298 11.132 -0.599 1.00 0.00 N ATOM 497 CE2 TRP A 32 -8.492 11.736 -0.273 1.00 0.00 C ATOM 498 CE3 TRP A 32 -10.673 10.971 0.449 1.00 0.00 C ATOM 499 CZ2 TRP A 32 -8.920 13.072 -0.223 1.00 0.00 C ATOM 500 CZ3 TRP A 32 -11.111 12.307 0.503 1.00 0.00 C ATOM 501 CH2 TRP A 32 -10.243 13.355 0.158 1.00 0.00 C ATOM 0 H TRP A 32 -9.981 5.913 0.755 1.00 0.00 H new ATOM 0 HA TRP A 32 -7.547 6.722 -0.519 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -9.742 7.767 -0.753 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -9.817 8.069 0.972 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -6.556 9.074 -0.666 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -6.462 11.638 -0.891 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -11.355 10.177 0.715 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -8.241 13.873 -0.474 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -12.122 12.528 0.812 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -10.591 14.377 0.185 1.00 0.00 H new ATOM 512 N ARG A 33 -7.621 6.858 2.734 1.00 0.00 N ATOM 513 CA ARG A 33 -6.779 7.042 3.899 1.00 0.00 C ATOM 514 C ARG A 33 -5.741 5.935 4.067 1.00 0.00 C ATOM 515 O ARG A 33 -4.800 6.112 4.845 1.00 0.00 O ATOM 516 CB ARG A 33 -7.714 7.142 5.109 1.00 0.00 C ATOM 517 CG ARG A 33 -7.038 7.562 6.428 1.00 0.00 C ATOM 518 CD ARG A 33 -6.833 6.409 7.425 1.00 0.00 C ATOM 519 NE ARG A 33 -6.942 6.861 8.825 1.00 0.00 N ATOM 520 CZ ARG A 33 -6.492 6.211 9.907 1.00 0.00 C ATOM 521 NH1 ARG A 33 -5.841 5.051 9.791 1.00 0.00 N ATOM 522 NH2 ARG A 33 -6.673 6.719 11.118 1.00 0.00 N ATOM 0 H ARG A 33 -8.561 6.524 2.948 1.00 0.00 H new ATOM 0 HA ARG A 33 -6.188 7.951 3.788 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -8.503 7.858 4.880 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -8.194 6.175 5.258 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.070 8.008 6.201 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -7.642 8.335 6.903 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.573 5.631 7.237 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -5.852 5.961 7.264 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.405 7.756 8.985 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.680 4.647 8.869 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -5.505 4.569 10.625 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.157 7.610 11.230 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.328 6.219 11.938 1.00 0.00 H new ATOM 536 N TRP A 34 -5.903 4.793 3.395 1.00 0.00 N ATOM 537 CA TRP A 34 -4.941 3.702 3.474 1.00 0.00 C ATOM 538 C TRP A 34 -4.123 3.738 2.147 1.00 0.00 C ATOM 539 O TRP A 34 -4.431 4.480 1.220 1.00 0.00 O ATOM 540 CB TRP A 34 -5.613 2.360 3.867 1.00 0.00 C ATOM 541 CG TRP A 34 -6.150 2.375 5.268 1.00 0.00 C ATOM 542 CD1 TRP A 34 -6.985 3.284 5.823 1.00 0.00 C ATOM 543 CD2 TRP A 34 -5.887 1.406 6.315 1.00 0.00 C ATOM 544 NE1 TRP A 34 -7.244 2.940 7.132 1.00 0.00 N ATOM 545 CE2 TRP A 34 -6.563 1.801 7.502 1.00 0.00 C ATOM 546 CE3 TRP A 34 -5.134 0.222 6.356 1.00 0.00 C ATOM 547 CZ2 TRP A 34 -6.469 1.060 8.690 1.00 0.00 C ATOM 548 CZ3 TRP A 34 -5.108 -0.576 7.513 1.00 0.00 C ATOM 549 CH2 TRP A 34 -5.745 -0.146 8.689 1.00 0.00 C ATOM 0 H TRP A 34 -6.699 4.603 2.787 1.00 0.00 H new ATOM 0 HA TRP A 34 -4.228 3.818 4.291 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -6.425 2.147 3.172 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -4.888 1.552 3.768 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -7.388 4.149 5.316 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -7.863 3.464 7.750 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -4.567 -0.080 5.487 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -6.946 1.411 9.593 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -4.595 -1.526 7.498 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -5.679 -0.739 9.589 1.00 0.00 H new ATOM 560 N LYS A 35 -3.037 2.987 2.035 1.00 0.00 N ATOM 561 CA LYS A 35 -2.039 2.850 0.998 1.00 0.00 C ATOM 562 C LYS A 35 -1.768 1.355 0.869 1.00 0.00 C ATOM 563 O LYS A 35 -2.365 0.526 1.564 1.00 0.00 O ATOM 564 CB LYS A 35 -0.744 3.608 1.374 1.00 0.00 C ATOM 565 CG LYS A 35 -0.033 3.051 2.622 1.00 0.00 C ATOM 566 CD LYS A 35 1.331 3.703 2.733 1.00 0.00 C ATOM 567 CE LYS A 35 2.129 3.322 3.988 1.00 0.00 C ATOM 568 NZ LYS A 35 3.410 4.048 3.911 1.00 0.00 N ATOM 0 H LYS A 35 -2.806 2.358 2.804 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.388 3.275 0.057 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.056 3.572 0.530 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.985 4.657 1.544 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.623 3.254 3.516 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.070 1.968 2.547 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.917 3.438 1.853 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.203 4.785 2.716 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.583 3.594 4.891 1.00 0.00 H new ATOM 0 HE3 LYS A 35 2.296 2.246 4.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.178 3.434 4.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.596 4.321 2.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.361 4.902 4.503 1.00 0.00 H new ATOM 582 N CYS A 36 -0.799 1.014 0.033 1.00 0.00 N ATOM 583 CA CYS A 36 -0.392 -0.357 -0.199 1.00 0.00 C ATOM 584 C CYS A 36 1.114 -0.445 -0.361 1.00 0.00 C ATOM 585 O CYS A 36 1.736 0.528 -0.782 1.00 0.00 O ATOM 586 CB CYS A 36 -1.100 -0.857 -1.455 1.00 0.00 C ATOM 587 SG CYS A 36 -2.548 -1.837 -1.069 1.00 0.00 S ATOM 0 H CYS A 36 -0.268 1.695 -0.510 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.666 -0.978 0.654 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.393 -0.005 -2.069 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.407 -1.454 -2.048 1.00 0.00 H new ATOM 0 HG CYS A 36 -3.503 -1.057 -0.657 1.00 0.00 H new ATOM 592 N CYS A 37 1.631 -1.643 -0.094 1.00 0.00 N ATOM 593 CA CYS A 37 2.988 -2.065 -0.343 1.00 0.00 C ATOM 594 C CYS A 37 2.976 -3.543 -0.725 1.00 0.00 C ATOM 595 O CYS A 37 2.111 -4.262 -0.217 1.00 0.00 O ATOM 596 CB CYS A 37 3.799 -1.883 0.927 1.00 0.00 C ATOM 597 SG CYS A 37 5.485 -2.482 0.798 1.00 0.00 S ATOM 0 H CYS A 37 1.070 -2.383 0.328 1.00 0.00 H new ATOM 0 HA CYS A 37 3.427 -1.476 -1.148 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.818 -0.825 1.187 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.299 -2.403 1.744 1.00 0.00 H new ATOM 0 HG CYS A 37 6.126 -2.214 1.897 1.00 0.00 H new ATOM 602 N LYS A 38 3.938 -3.997 -1.550 1.00 0.00 N ATOM 603 CA LYS A 38 4.043 -5.362 -2.108 1.00 0.00 C ATOM 604 C LYS A 38 4.321 -6.495 -1.098 1.00 0.00 C ATOM 605 O LYS A 38 5.035 -7.448 -1.408 1.00 0.00 O ATOM 606 CB LYS A 38 4.840 -5.413 -3.416 1.00 0.00 C ATOM 607 CG LYS A 38 6.317 -5.472 -3.196 1.00 0.00 C ATOM 608 CD LYS A 38 7.113 -6.751 -3.555 1.00 0.00 C ATOM 609 CE LYS A 38 8.130 -6.460 -4.680 1.00 0.00 C ATOM 610 NZ LYS A 38 9.344 -7.314 -4.652 1.00 0.00 N ATOM 0 H LYS A 38 4.700 -3.395 -1.862 1.00 0.00 H new ATOM 0 HA LYS A 38 3.023 -5.615 -2.397 1.00 0.00 H new ATOM 0 HB2 LYS A 38 4.529 -6.285 -3.991 1.00 0.00 H new ATOM 0 HB3 LYS A 38 4.602 -4.534 -4.015 1.00 0.00 H new ATOM 0 HG2 LYS A 38 6.759 -4.649 -3.758 1.00 0.00 H new ATOM 0 HG3 LYS A 38 6.494 -5.269 -2.140 1.00 0.00 H new ATOM 0 HD2 LYS A 38 7.635 -7.121 -2.672 1.00 0.00 H new ATOM 0 HD3 LYS A 38 6.427 -7.536 -3.872 1.00 0.00 H new ATOM 0 HE2 LYS A 38 7.634 -6.588 -5.642 1.00 0.00 H new ATOM 0 HE3 LYS A 38 8.435 -5.416 -4.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 9.971 -7.052 -5.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 9.844 -7.177 -3.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 9.068 -8.312 -4.746 1.00 0.00 H new