USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 206 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 Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 134:sc= 0.158 (180deg=-0.997) USER MOD Single : A 10 HIS : no HD1:sc= -0.53 X(o=-0.53,f=-0.7) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.229 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N CYS A 4 -5.606 4.041 -3.336 1.00 0.00 N ATOM 49 CA CYS A 4 -4.427 3.245 -3.018 1.00 0.00 C ATOM 50 C CYS A 4 -4.004 2.408 -4.224 1.00 0.00 C ATOM 51 O CYS A 4 -4.595 2.510 -5.299 1.00 0.00 O ATOM 52 CB CYS A 4 -4.707 2.335 -1.820 1.00 0.00 C ATOM 53 SG CYS A 4 -5.664 3.126 -0.487 1.00 0.00 S ATOM 0 HA CYS A 4 -3.613 3.924 -2.762 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.247 1.454 -2.166 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.758 1.987 -1.413 1.00 0.00 H new ATOM 58 N TYR A 5 -2.979 1.581 -4.035 1.00 0.00 N ATOM 59 CA TYR A 5 -2.471 0.727 -5.105 1.00 0.00 C ATOM 60 C TYR A 5 -1.947 -0.591 -4.545 1.00 0.00 C ATOM 61 O TYR A 5 -1.817 -0.756 -3.332 1.00 0.00 O ATOM 62 CB TYR A 5 -1.355 1.440 -5.874 1.00 0.00 C ATOM 63 CG TYR A 5 -1.812 2.676 -6.616 1.00 0.00 C ATOM 64 CD1 TYR A 5 -2.491 2.574 -7.823 1.00 0.00 C ATOM 65 CD2 TYR A 5 -1.562 3.945 -6.109 1.00 0.00 C ATOM 66 CE1 TYR A 5 -2.908 3.702 -8.505 1.00 0.00 C ATOM 67 CE2 TYR A 5 -1.977 5.077 -6.785 1.00 0.00 C ATOM 68 CZ TYR A 5 -2.649 4.950 -7.981 1.00 0.00 C ATOM 69 OH TYR A 5 -3.062 6.076 -8.658 1.00 0.00 O ATOM 0 H TYR A 5 -2.483 1.484 -3.149 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.296 0.515 -5.786 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -0.567 1.719 -5.175 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -0.916 0.742 -6.587 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.697 1.597 -8.236 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.035 4.049 -5.172 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.434 3.606 -9.443 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -1.775 6.057 -6.377 1.00 0.00 H new ATOM 0 HH TYR A 5 -2.802 6.875 -8.153 1.00 0.00 H new ATOM 79 N CYS A 6 -1.650 -1.526 -5.440 1.00 0.00 N ATOM 80 CA CYS A 6 -1.133 -2.832 -5.046 1.00 0.00 C ATOM 81 C CYS A 6 0.388 -2.867 -5.149 1.00 0.00 C ATOM 82 O CYS A 6 0.957 -2.482 -6.170 1.00 0.00 O ATOM 83 CB CYS A 6 -1.740 -3.921 -5.933 1.00 0.00 C ATOM 84 SG CYS A 6 -1.060 -5.585 -5.645 1.00 0.00 S ATOM 0 H CYS A 6 -1.759 -1.404 -6.447 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.412 -3.014 -4.008 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.817 -3.948 -5.770 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.583 -3.652 -6.978 1.00 0.00 H new ATOM 89 N ARG A 7 1.040 -3.334 -4.088 1.00 0.00 N ATOM 90 CA ARG A 7 2.498 -3.413 -4.064 1.00 0.00 C ATOM 91 C ARG A 7 2.969 -4.779 -3.574 1.00 0.00 C ATOM 92 O ARG A 7 2.174 -5.589 -3.100 1.00 0.00 O ATOM 93 CB ARG A 7 3.074 -2.312 -3.172 1.00 0.00 C ATOM 94 CG ARG A 7 2.857 -0.911 -3.719 1.00 0.00 C ATOM 95 CD ARG A 7 3.642 -0.687 -5.001 1.00 0.00 C ATOM 96 NE ARG A 7 3.375 0.623 -5.588 1.00 0.00 N ATOM 97 CZ ARG A 7 3.244 0.829 -6.894 1.00 0.00 C ATOM 98 NH1 ARG A 7 3.336 -0.188 -7.740 1.00 0.00 N ATOM 99 NH2 ARG A 7 3.013 2.052 -7.355 1.00 0.00 N ATOM 0 H ARG A 7 0.584 -3.662 -3.237 1.00 0.00 H new ATOM 0 HA ARG A 7 2.858 -3.274 -5.084 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.620 -2.382 -2.184 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.143 -2.482 -3.044 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.795 -0.754 -3.909 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.160 -0.177 -2.973 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.708 -0.780 -4.794 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.388 -1.465 -5.721 1.00 0.00 H new ATOM 0 HE ARG A 7 3.284 1.423 -4.962 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.508 -1.130 -7.388 1.00 0.00 H new ATOM 0 HH12 ARG A 7 3.235 -0.028 -8.742 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.936 2.835 -6.706 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.913 2.208 -8.358 1.00 0.00 H new ATOM 113 N LYS A 8 4.271 -5.023 -3.696 1.00 0.00 N ATOM 114 CA LYS A 8 4.860 -6.288 -3.269 1.00 0.00 C ATOM 115 C LYS A 8 6.106 -6.047 -2.423 1.00 0.00 C ATOM 116 O LYS A 8 7.152 -5.653 -2.939 1.00 0.00 O ATOM 117 CB LYS A 8 5.215 -7.144 -4.487 1.00 0.00 C ATOM 118 CG LYS A 8 5.944 -8.432 -4.133 1.00 0.00 C ATOM 119 CD LYS A 8 6.376 -9.192 -5.378 1.00 0.00 C ATOM 120 CE LYS A 8 5.184 -9.766 -6.127 1.00 0.00 C ATOM 121 NZ LYS A 8 4.422 -10.736 -5.294 1.00 0.00 N ATOM 0 H LYS A 8 4.939 -4.360 -4.088 1.00 0.00 H new ATOM 0 HA LYS A 8 4.126 -6.818 -2.662 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.301 -7.390 -5.027 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.837 -6.558 -5.164 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.819 -8.200 -3.526 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.294 -9.064 -3.528 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.933 -8.526 -6.036 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.052 -9.999 -5.096 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.524 -8.955 -6.436 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.529 -10.260 -7.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.404 -10.537 -5.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.612 -11.703 -5.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.717 -10.647 -4.301 1.00 0.00 H new ATOM 135 N GLY A 9 5.986 -6.288 -1.122 1.00 0.00 N ATOM 136 CA GLY A 9 7.113 -6.096 -0.227 1.00 0.00 C ATOM 137 C GLY A 9 7.019 -4.812 0.571 1.00 0.00 C ATOM 138 O GLY A 9 6.511 -4.807 1.692 1.00 0.00 O ATOM 0 H GLY A 9 5.130 -6.612 -0.671 1.00 0.00 H new ATOM 0 HA2 GLY A 9 7.174 -6.941 0.459 1.00 0.00 H new ATOM 0 HA3 GLY A 9 8.035 -6.090 -0.808 1.00 0.00 H new ATOM 142 N HIS A 10 7.506 -3.718 -0.008 1.00 0.00 N ATOM 143 CA HIS A 10 7.481 -2.425 0.666 1.00 0.00 C ATOM 144 C HIS A 10 7.256 -1.290 -0.330 1.00 0.00 C ATOM 145 O HIS A 10 8.088 -1.045 -1.203 1.00 0.00 O ATOM 146 CB HIS A 10 8.795 -2.207 1.419 1.00 0.00 C ATOM 147 CG HIS A 10 8.725 -1.132 2.458 1.00 0.00 C ATOM 148 ND1 HIS A 10 8.325 -1.369 3.756 1.00 0.00 N ATOM 149 CD2 HIS A 10 9.014 0.189 2.390 1.00 0.00 C ATOM 150 CE1 HIS A 10 8.370 -0.240 4.441 1.00 0.00 C ATOM 151 NE2 HIS A 10 8.785 0.719 3.635 1.00 0.00 N ATOM 0 H HIS A 10 7.921 -3.702 -0.939 1.00 0.00 H new ATOM 0 HA HIS A 10 6.652 -2.424 1.374 1.00 0.00 H new ATOM 0 HB2 HIS A 10 9.089 -3.142 1.896 1.00 0.00 H new ATOM 0 HB3 HIS A 10 9.576 -1.956 0.702 1.00 0.00 H new ATOM 0 HD2 HIS A 10 9.360 0.725 1.519 1.00 0.00 H new ATOM 0 HE1 HIS A 10 8.111 -0.122 5.483 1.00 0.00 H new ATOM 0 HE2 HIS A 10 8.915 1.697 3.895 1.00 0.00 H new ATOM 160 N CYS A 11 6.126 -0.601 -0.190 1.00 0.00 N ATOM 161 CA CYS A 11 5.794 0.511 -1.077 1.00 0.00 C ATOM 162 C CYS A 11 6.713 1.700 -0.811 1.00 0.00 C ATOM 163 O CYS A 11 7.451 1.717 0.174 1.00 0.00 O ATOM 164 CB CYS A 11 4.331 0.920 -0.886 1.00 0.00 C ATOM 165 SG CYS A 11 3.739 2.158 -2.085 1.00 0.00 S ATOM 0 H CYS A 11 5.426 -0.792 0.527 1.00 0.00 H new ATOM 0 HA CYS A 11 5.937 0.187 -2.108 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.704 0.031 -0.959 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.205 1.317 0.121 1.00 0.00 H new ATOM 170 N LYS A 12 6.666 2.692 -1.696 1.00 0.00 N ATOM 171 CA LYS A 12 7.506 3.876 -1.560 1.00 0.00 C ATOM 172 C LYS A 12 6.742 5.051 -0.979 1.00 0.00 C ATOM 173 O LYS A 12 7.345 6.041 -0.563 1.00 0.00 O ATOM 174 CB LYS A 12 8.106 4.263 -2.915 1.00 0.00 C ATOM 175 CG LYS A 12 7.071 4.409 -4.022 1.00 0.00 C ATOM 176 CD LYS A 12 7.708 4.844 -5.333 1.00 0.00 C ATOM 177 CE LYS A 12 8.223 6.273 -5.260 1.00 0.00 C ATOM 178 NZ LYS A 12 8.823 6.717 -6.549 1.00 0.00 N ATOM 0 H LYS A 12 6.056 2.699 -2.513 1.00 0.00 H new ATOM 0 HA LYS A 12 8.308 3.625 -0.866 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.646 5.204 -2.808 1.00 0.00 H new ATOM 0 HB3 LYS A 12 8.835 3.508 -3.209 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.555 3.460 -4.165 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.319 5.139 -3.723 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.531 4.173 -5.578 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.978 4.761 -6.138 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.404 6.940 -4.993 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.968 6.350 -4.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.161 7.696 -6.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.621 6.097 -6.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.106 6.669 -7.301 1.00 0.00 H new ATOM 192 N ARG A 13 5.419 4.950 -0.940 1.00 0.00 N ATOM 193 CA ARG A 13 4.609 6.033 -0.406 1.00 0.00 C ATOM 194 C ARG A 13 3.327 5.522 0.250 1.00 0.00 C ATOM 195 O ARG A 13 2.291 5.401 -0.404 1.00 0.00 O ATOM 196 CB ARG A 13 4.256 7.027 -1.514 1.00 0.00 C ATOM 197 CG ARG A 13 5.445 7.501 -2.336 1.00 0.00 C ATOM 198 CD ARG A 13 5.014 8.455 -3.439 1.00 0.00 C ATOM 199 NE ARG A 13 4.351 9.644 -2.910 1.00 0.00 N ATOM 200 CZ ARG A 13 3.727 10.541 -3.667 1.00 0.00 C ATOM 201 NH1 ARG A 13 3.690 10.391 -4.985 1.00 0.00 N ATOM 202 NH2 ARG A 13 3.144 11.592 -3.108 1.00 0.00 N ATOM 0 H ARG A 13 4.892 4.140 -1.267 1.00 0.00 H new ATOM 0 HA ARG A 13 5.203 6.530 0.361 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.529 6.565 -2.182 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.771 7.894 -1.066 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.164 7.997 -1.685 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.952 6.641 -2.774 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.886 8.755 -4.019 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.340 7.938 -4.122 1.00 0.00 H new ATOM 0 HE ARG A 13 4.368 9.795 -1.901 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.141 9.586 -5.420 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.210 11.081 -5.564 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.174 11.713 -2.096 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.666 12.279 -3.690 1.00 0.00 H new ATOM 216 N GLY A 14 3.402 5.228 1.546 1.00 0.00 N ATOM 217 CA GLY A 14 2.233 4.760 2.274 1.00 0.00 C ATOM 218 C GLY A 14 2.106 3.250 2.315 1.00 0.00 C ATOM 219 O GLY A 14 1.192 2.683 1.714 1.00 0.00 O ATOM 0 H GLY A 14 4.251 5.305 2.105 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.275 5.140 3.295 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.338 5.179 1.814 1.00 0.00 H new ATOM 223 N GLU A 15 3.016 2.599 3.037 1.00 0.00 N ATOM 224 CA GLU A 15 2.993 1.146 3.170 1.00 0.00 C ATOM 225 C GLU A 15 2.017 0.736 4.268 1.00 0.00 C ATOM 226 O GLU A 15 2.249 1.016 5.445 1.00 0.00 O ATOM 227 CB GLU A 15 4.392 0.613 3.501 1.00 0.00 C ATOM 228 CG GLU A 15 5.482 1.101 2.562 1.00 0.00 C ATOM 229 CD GLU A 15 5.872 2.545 2.814 1.00 0.00 C ATOM 230 OE1 GLU A 15 6.598 2.800 3.797 1.00 0.00 O ATOM 231 OE2 GLU A 15 5.454 3.419 2.026 1.00 0.00 O ATOM 0 H GLU A 15 3.778 3.056 3.538 1.00 0.00 H new ATOM 0 HA GLU A 15 2.669 0.720 2.221 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.648 0.904 4.520 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.369 -0.476 3.478 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.362 0.467 2.673 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.142 0.996 1.532 1.00 0.00 H new ATOM 238 N ARG A 16 0.925 0.077 3.888 1.00 0.00 N ATOM 239 CA ARG A 16 -0.074 -0.347 4.864 1.00 0.00 C ATOM 240 C ARG A 16 -0.669 -1.710 4.521 1.00 0.00 C ATOM 241 O ARG A 16 -0.490 -2.232 3.417 1.00 0.00 O ATOM 242 CB ARG A 16 -1.192 0.695 4.961 1.00 0.00 C ATOM 243 CG ARG A 16 -0.718 2.051 5.458 1.00 0.00 C ATOM 244 CD ARG A 16 -1.862 3.046 5.542 1.00 0.00 C ATOM 245 NE ARG A 16 -1.415 4.355 6.010 1.00 0.00 N ATOM 246 CZ ARG A 16 -2.241 5.351 6.322 1.00 0.00 C ATOM 247 NH1 ARG A 16 -3.552 5.185 6.218 1.00 0.00 N ATOM 248 NH2 ARG A 16 -1.754 6.513 6.737 1.00 0.00 N ATOM 0 H ARG A 16 0.711 -0.173 2.922 1.00 0.00 H new ATOM 0 HA ARG A 16 0.431 -0.437 5.826 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.650 0.817 3.979 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.967 0.323 5.630 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.259 1.939 6.440 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.052 2.436 4.789 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.325 3.150 4.561 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.628 2.662 6.216 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.412 4.515 6.103 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -3.929 4.293 5.898 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -4.183 5.949 6.458 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -0.746 6.644 6.817 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.388 7.276 6.976 1.00 0.00 H new ATOM 262 N VAL A 17 -1.375 -2.280 5.491 1.00 0.00 N ATOM 263 CA VAL A 17 -2.016 -3.574 5.321 1.00 0.00 C ATOM 264 C VAL A 17 -3.476 -3.501 5.775 1.00 0.00 C ATOM 265 O VAL A 17 -3.982 -4.388 6.465 1.00 0.00 O ATOM 266 CB VAL A 17 -1.259 -4.674 6.101 1.00 0.00 C ATOM 267 CG1 VAL A 17 -1.335 -4.433 7.603 1.00 0.00 C ATOM 268 CG2 VAL A 17 -1.784 -6.058 5.741 1.00 0.00 C ATOM 0 H VAL A 17 -1.517 -1.860 6.410 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.989 -3.835 4.263 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.210 -4.628 5.810 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.794 -5.222 8.126 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.887 -3.468 7.840 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.378 -4.437 7.920 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -1.235 -6.813 6.303 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.844 -6.121 5.988 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.650 -6.232 4.673 1.00 0.00 H new ATOM 278 N ARG A 18 -4.151 -2.430 5.370 1.00 0.00 N ATOM 279 CA ARG A 18 -5.550 -2.228 5.727 1.00 0.00 C ATOM 280 C ARG A 18 -6.379 -3.368 5.164 1.00 0.00 C ATOM 281 O ARG A 18 -7.138 -4.022 5.881 1.00 0.00 O ATOM 282 CB ARG A 18 -6.051 -0.885 5.185 1.00 0.00 C ATOM 283 CG ARG A 18 -7.316 -0.379 5.862 1.00 0.00 C ATOM 284 CD ARG A 18 -8.566 -1.029 5.287 1.00 0.00 C ATOM 285 NE ARG A 18 -9.776 -0.595 5.982 1.00 0.00 N ATOM 286 CZ ARG A 18 -11.007 -0.800 5.522 1.00 0.00 C ATOM 287 NH1 ARG A 18 -11.193 -1.425 4.366 1.00 0.00 N ATOM 288 NH2 ARG A 18 -12.052 -0.377 6.219 1.00 0.00 N ATOM 0 H ARG A 18 -3.751 -1.689 4.794 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.647 -2.213 6.813 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.264 -0.140 5.304 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -6.238 -0.983 4.116 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -7.261 -0.581 6.932 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -7.383 0.703 5.745 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -8.648 -0.784 4.228 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -8.476 -2.113 5.357 1.00 0.00 H new ATOM 0 HE ARG A 18 -9.670 -0.107 6.871 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -10.390 -1.750 3.827 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -12.139 -1.580 4.017 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -11.912 0.105 7.107 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -12.997 -0.533 5.867 1.00 0.00 H new ATOM 302 N GLY A 19 -6.220 -3.595 3.868 1.00 0.00 N ATOM 303 CA GLY A 19 -6.923 -4.669 3.205 1.00 0.00 C ATOM 304 C GLY A 19 -5.953 -5.705 2.685 1.00 0.00 C ATOM 305 O GLY A 19 -5.262 -6.360 3.469 1.00 0.00 O ATOM 0 H GLY A 19 -5.610 -3.048 3.261 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.622 -5.135 3.899 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.512 -4.269 2.380 1.00 0.00 H new ATOM 309 N THR A 20 -5.892 -5.850 1.367 1.00 0.00 N ATOM 310 CA THR A 20 -4.983 -6.803 0.745 1.00 0.00 C ATOM 311 C THR A 20 -5.124 -6.786 -0.772 1.00 0.00 C ATOM 312 O THR A 20 -6.134 -6.328 -1.308 1.00 0.00 O ATOM 313 CB THR A 20 -5.220 -8.236 1.256 1.00 0.00 C ATOM 314 OG1 THR A 20 -4.356 -9.151 0.573 1.00 0.00 O ATOM 315 CG2 THR A 20 -6.669 -8.653 1.056 1.00 0.00 C ATOM 0 H THR A 20 -6.462 -5.319 0.708 1.00 0.00 H new ATOM 0 HA THR A 20 -3.974 -6.496 1.019 1.00 0.00 H new ATOM 0 HB THR A 20 -4.998 -8.256 2.323 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.513 -10.059 0.906 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.810 -9.669 1.425 1.00 0.00 H new ATOM 0 HG22 THR A 20 -7.322 -7.974 1.604 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.915 -8.615 -0.005 1.00 0.00 H new ATOM 323 N CYS A 21 -4.105 -7.289 -1.459 1.00 0.00 N ATOM 324 CA CYS A 21 -4.114 -7.338 -2.915 1.00 0.00 C ATOM 325 C CYS A 21 -3.977 -8.772 -3.413 1.00 0.00 C ATOM 326 O CYS A 21 -4.578 -9.152 -4.418 1.00 0.00 O ATOM 327 CB CYS A 21 -2.984 -6.480 -3.484 1.00 0.00 C ATOM 328 SG CYS A 21 -2.703 -6.712 -5.268 1.00 0.00 S ATOM 0 H CYS A 21 -3.261 -7.669 -1.030 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.070 -6.942 -3.259 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.209 -5.430 -3.296 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.063 -6.710 -2.949 1.00 0.00 H new ATOM 333 N GLY A 22 -3.179 -9.563 -2.701 1.00 0.00 N ATOM 334 CA GLY A 22 -2.974 -10.947 -3.082 1.00 0.00 C ATOM 335 C GLY A 22 -2.458 -11.794 -1.935 1.00 0.00 C ATOM 336 O GLY A 22 -2.879 -11.623 -0.790 1.00 0.00 O ATOM 0 H GLY A 22 -2.671 -9.269 -1.867 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.914 -11.364 -3.443 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.266 -10.992 -3.910 1.00 0.00 H new ATOM 340 N ILE A 23 -1.543 -12.707 -2.242 1.00 0.00 N ATOM 341 CA ILE A 23 -0.968 -13.585 -1.231 1.00 0.00 C ATOM 342 C ILE A 23 0.020 -12.831 -0.344 1.00 0.00 C ATOM 343 O ILE A 23 -0.214 -12.657 0.851 1.00 0.00 O ATOM 344 CB ILE A 23 -0.253 -14.789 -1.874 1.00 0.00 C ATOM 345 CG1 ILE A 23 -1.198 -15.509 -2.840 1.00 0.00 C ATOM 346 CG2 ILE A 23 0.248 -15.743 -0.798 1.00 0.00 C ATOM 347 CD1 ILE A 23 -0.534 -16.622 -3.623 1.00 0.00 C ATOM 0 H ILE A 23 -1.184 -12.858 -3.185 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.794 -13.948 -0.620 1.00 0.00 H new ATOM 0 HB ILE A 23 0.607 -14.428 -2.438 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -2.034 -15.922 -2.276 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -1.612 -14.782 -3.539 1.00 0.00 H new ATOM 0 HG21 ILE A 23 0.751 -16.589 -1.267 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.948 -15.221 -0.146 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -0.596 -16.103 -0.210 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -1.264 -17.086 -4.286 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.285 -16.212 -4.215 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -0.144 -17.370 -2.933 1.00 0.00 H new ATOM 359 N ARG A 24 1.124 -12.387 -0.938 1.00 0.00 N ATOM 360 CA ARG A 24 2.145 -11.650 -0.202 1.00 0.00 C ATOM 361 C ARG A 24 2.024 -10.152 -0.465 1.00 0.00 C ATOM 362 O ARG A 24 2.700 -9.344 0.173 1.00 0.00 O ATOM 363 CB ARG A 24 3.541 -12.139 -0.594 1.00 0.00 C ATOM 364 CG ARG A 24 3.861 -11.960 -2.070 1.00 0.00 C ATOM 365 CD ARG A 24 5.236 -12.513 -2.412 1.00 0.00 C ATOM 366 NE ARG A 24 6.300 -11.849 -1.663 1.00 0.00 N ATOM 367 CZ ARG A 24 7.453 -12.430 -1.346 1.00 0.00 C ATOM 368 NH1 ARG A 24 7.692 -13.681 -1.713 1.00 0.00 N ATOM 369 NH2 ARG A 24 8.369 -11.759 -0.660 1.00 0.00 N ATOM 0 H ARG A 24 1.334 -12.525 -1.927 1.00 0.00 H new ATOM 0 HA ARG A 24 1.993 -11.829 0.862 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.283 -11.602 -0.003 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.632 -13.194 -0.337 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.105 -12.464 -2.671 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.819 -10.902 -2.327 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.258 -13.582 -2.201 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.418 -12.395 -3.480 1.00 0.00 H new ATOM 0 HE ARG A 24 6.150 -10.885 -1.366 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.990 -14.201 -2.240 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.578 -14.124 -1.468 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.189 -10.796 -0.375 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.253 -12.206 -0.417 1.00 0.00 H new ATOM 383 N PHE A 25 1.159 -9.791 -1.406 1.00 0.00 N ATOM 384 CA PHE A 25 0.948 -8.391 -1.758 1.00 0.00 C ATOM 385 C PHE A 25 0.368 -7.613 -0.580 1.00 0.00 C ATOM 386 O PHE A 25 -0.121 -8.198 0.386 1.00 0.00 O ATOM 387 CB PHE A 25 0.009 -8.282 -2.961 1.00 0.00 C ATOM 388 CG PHE A 25 0.555 -8.903 -4.215 1.00 0.00 C ATOM 389 CD1 PHE A 25 0.315 -10.237 -4.504 1.00 0.00 C ATOM 390 CD2 PHE A 25 1.306 -8.153 -5.105 1.00 0.00 C ATOM 391 CE1 PHE A 25 0.814 -10.811 -5.658 1.00 0.00 C ATOM 392 CE2 PHE A 25 1.808 -8.721 -6.261 1.00 0.00 C ATOM 393 CZ PHE A 25 1.561 -10.051 -6.537 1.00 0.00 C ATOM 0 H PHE A 25 0.591 -10.449 -1.940 1.00 0.00 H new ATOM 0 HA PHE A 25 1.915 -7.960 -2.016 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -0.940 -8.759 -2.714 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -0.203 -7.230 -3.150 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.269 -10.835 -3.820 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.502 -7.112 -4.893 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.620 -11.852 -5.872 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.392 -8.126 -6.947 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.952 -10.497 -7.440 1.00 0.00 H new ATOM 403 N LEU A 26 0.430 -6.288 -0.672 1.00 0.00 N ATOM 404 CA LEU A 26 -0.089 -5.419 0.377 1.00 0.00 C ATOM 405 C LEU A 26 -0.791 -4.215 -0.227 1.00 0.00 C ATOM 406 O LEU A 26 -0.811 -4.045 -1.448 1.00 0.00 O ATOM 407 CB LEU A 26 1.033 -4.960 1.313 1.00 0.00 C ATOM 408 CG LEU A 26 2.165 -4.171 0.652 1.00 0.00 C ATOM 409 CD1 LEU A 26 2.904 -3.337 1.686 1.00 0.00 C ATOM 410 CD2 LEU A 26 3.131 -5.109 -0.057 1.00 0.00 C ATOM 0 H LEU A 26 0.836 -5.792 -1.465 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.811 -5.991 0.960 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.596 -4.344 2.099 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.461 -5.838 1.796 1.00 0.00 H new ATOM 0 HG LEU A 26 1.728 -3.502 -0.089 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.706 -2.782 1.200 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.210 -2.638 2.153 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.326 -3.992 2.448 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.928 -4.528 -0.520 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.561 -5.803 0.665 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.597 -5.669 -0.825 1.00 0.00 H new ATOM 422 N TYR A 27 -1.361 -3.375 0.631 1.00 0.00 N ATOM 423 CA TYR A 27 -2.077 -2.200 0.164 1.00 0.00 C ATOM 424 C TYR A 27 -1.320 -0.916 0.479 1.00 0.00 C ATOM 425 O TYR A 27 -1.082 -0.584 1.641 1.00 0.00 O ATOM 426 CB TYR A 27 -3.480 -2.165 0.770 1.00 0.00 C ATOM 427 CG TYR A 27 -4.554 -1.885 -0.251 1.00 0.00 C ATOM 428 CD1 TYR A 27 -4.657 -2.662 -1.396 1.00 0.00 C ATOM 429 CD2 TYR A 27 -5.456 -0.843 -0.078 1.00 0.00 C ATOM 430 CE1 TYR A 27 -5.630 -2.410 -2.343 1.00 0.00 C ATOM 431 CE2 TYR A 27 -6.432 -0.585 -1.019 1.00 0.00 C ATOM 432 CZ TYR A 27 -6.516 -1.370 -2.151 1.00 0.00 C ATOM 433 OH TYR A 27 -7.486 -1.115 -3.091 1.00 0.00 O ATOM 0 H TYR A 27 -1.340 -3.487 1.645 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.161 -2.267 -0.921 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.685 -3.120 1.253 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.516 -1.401 1.546 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -3.965 -3.477 -1.549 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.393 -0.226 0.806 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.697 -3.024 -3.229 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -7.127 0.228 -0.870 1.00 0.00 H new ATOM 0 HH TYR A 27 -8.027 -0.350 -2.803 1.00 0.00 H new ATOM 443 N CYS A 28 -0.952 -0.195 -0.573 1.00 0.00 N ATOM 444 CA CYS A 28 -0.218 1.056 -0.430 1.00 0.00 C ATOM 445 C CYS A 28 -1.109 2.243 -0.767 1.00 0.00 C ATOM 446 O CYS A 28 -1.474 2.446 -1.924 1.00 0.00 O ATOM 447 CB CYS A 28 1.014 1.054 -1.337 1.00 0.00 C ATOM 448 SG CYS A 28 1.893 2.647 -1.399 1.00 0.00 S ATOM 0 H CYS A 28 -1.151 -0.457 -1.539 1.00 0.00 H new ATOM 0 HA CYS A 28 0.105 1.147 0.607 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.704 0.284 -0.993 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.708 0.780 -2.347 1.00 0.00 H new ATOM 453 N CYS A 29 -1.450 3.033 0.244 1.00 0.00 N ATOM 454 CA CYS A 29 -2.314 4.190 0.043 1.00 0.00 C ATOM 455 C CYS A 29 -1.507 5.486 0.013 1.00 0.00 C ATOM 456 O CYS A 29 -0.473 5.597 0.673 1.00 0.00 O ATOM 457 CB CYS A 29 -3.376 4.259 1.142 1.00 0.00 C ATOM 458 SG CYS A 29 -4.515 2.839 1.163 1.00 0.00 S ATOM 0 H CYS A 29 -1.143 2.895 1.207 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.807 4.074 -0.922 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.879 4.327 2.110 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.955 5.174 1.016 1.00 0.00 H new