USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 184 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 204 CYS SG : rot 166:sc= 0.561 USER MOD Set 1.2: A 207 CYS SG : rot -63:sc= -1.54! USER MOD Set 1.3: A 219 HIS : no HD1:sc= 0.0873 K(o=-0.85,f=-1.4) USER MOD Set 1.4: A 223 CYS SG : rot 86:sc= 0.0411 USER MOD Single : A 200 THR OG1 : rot 180:sc= 0 USER MOD Single : A 201 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 210 ASN :FLIP amide:sc= 0 F(o=-0.67,f=0) USER MOD Single : A 214 SER OG : rot 180:sc= 0 USER MOD Single : A 215 HIS : no HD1:sc= -0.257 X(o=-0.26,f=-0.0025) USER MOD Single : A 217 ASN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 218 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0308) USER MOD Single : A 222 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 78 N THR A 200 -8.168 6.410 -3.794 1.00 0.00 N ATOM 79 CA THR A 200 -9.146 6.996 -2.863 1.00 0.00 C ATOM 80 C THR A 200 -10.029 5.876 -2.274 1.00 0.00 C ATOM 81 O THR A 200 -10.301 4.878 -2.947 1.00 0.00 O ATOM 82 CB THR A 200 -10.005 8.098 -3.573 1.00 0.00 C ATOM 83 OG1 THR A 200 -10.817 8.785 -2.611 1.00 0.00 O ATOM 84 CG2 THR A 200 -10.899 7.540 -4.704 1.00 0.00 C ATOM 0 HA THR A 200 -8.616 7.485 -2.045 1.00 0.00 H new ATOM 0 HB THR A 200 -9.301 8.789 -4.036 1.00 0.00 H new ATOM 0 HG1 THR A 200 -11.349 9.473 -3.063 1.00 0.00 H new ATOM 0 HG21 THR A 200 -11.467 8.354 -5.154 1.00 0.00 H new ATOM 0 HG22 THR A 200 -10.274 7.070 -5.464 1.00 0.00 H new ATOM 0 HG23 THR A 200 -11.587 6.801 -4.293 1.00 0.00 H new ATOM 92 N LYS A 201 -10.442 6.030 -1.003 1.00 0.00 N ATOM 93 CA LYS A 201 -11.254 5.021 -0.281 1.00 0.00 C ATOM 94 C LYS A 201 -12.525 5.666 0.277 1.00 0.00 C ATOM 95 O LYS A 201 -12.467 6.777 0.813 1.00 0.00 O ATOM 96 CB LYS A 201 -10.442 4.384 0.886 1.00 0.00 C ATOM 97 CG LYS A 201 -9.177 3.620 0.454 1.00 0.00 C ATOM 98 CD LYS A 201 -8.450 2.948 1.637 1.00 0.00 C ATOM 99 CE LYS A 201 -7.330 2.001 1.171 1.00 0.00 C ATOM 100 NZ LYS A 201 -6.601 1.396 2.311 1.00 0.00 N ATOM 0 H LYS A 201 -10.225 6.855 -0.444 1.00 0.00 H new ATOM 0 HA LYS A 201 -11.524 4.238 -0.989 1.00 0.00 H new ATOM 0 HB2 LYS A 201 -10.153 5.172 1.581 1.00 0.00 H new ATOM 0 HB3 LYS A 201 -11.093 3.701 1.432 1.00 0.00 H new ATOM 0 HG2 LYS A 201 -9.450 2.860 -0.278 1.00 0.00 H new ATOM 0 HG3 LYS A 201 -8.494 4.309 -0.042 1.00 0.00 H new ATOM 0 HD2 LYS A 201 -8.027 3.716 2.285 1.00 0.00 H new ATOM 0 HD3 LYS A 201 -9.171 2.389 2.234 1.00 0.00 H new ATOM 0 HE2 LYS A 201 -7.758 1.211 0.554 1.00 0.00 H new ATOM 0 HE3 LYS A 201 -6.629 2.551 0.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 201 -5.856 0.766 1.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 201 -6.171 2.148 2.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 201 -7.264 0.849 2.896 1.00 0.00 H new ATOM 114 N VAL A 202 -13.668 4.956 0.167 1.00 0.00 N ATOM 115 CA VAL A 202 -14.976 5.425 0.682 1.00 0.00 C ATOM 116 C VAL A 202 -15.734 4.248 1.332 1.00 0.00 C ATOM 117 O VAL A 202 -15.374 3.081 1.132 1.00 0.00 O ATOM 118 CB VAL A 202 -15.866 6.098 -0.444 1.00 0.00 C ATOM 119 CG1 VAL A 202 -15.260 7.428 -0.946 1.00 0.00 C ATOM 120 CG2 VAL A 202 -16.107 5.136 -1.626 1.00 0.00 C ATOM 0 H VAL A 202 -13.712 4.041 -0.281 1.00 0.00 H new ATOM 0 HA VAL A 202 -14.777 6.193 1.429 1.00 0.00 H new ATOM 0 HB VAL A 202 -16.828 6.324 0.015 1.00 0.00 H new ATOM 0 HG11 VAL A 202 -15.903 7.853 -1.716 1.00 0.00 H new ATOM 0 HG12 VAL A 202 -15.179 8.128 -0.114 1.00 0.00 H new ATOM 0 HG13 VAL A 202 -14.270 7.243 -1.362 1.00 0.00 H new ATOM 0 HG21 VAL A 202 -16.721 5.631 -2.379 1.00 0.00 H new ATOM 0 HG22 VAL A 202 -15.151 4.854 -2.066 1.00 0.00 H new ATOM 0 HG23 VAL A 202 -16.620 4.243 -1.269 1.00 0.00 H new ATOM 130 N ASP A 203 -16.775 4.578 2.118 1.00 0.00 N ATOM 131 CA ASP A 203 -17.598 3.586 2.849 1.00 0.00 C ATOM 132 C ASP A 203 -18.662 2.993 1.907 1.00 0.00 C ATOM 133 O ASP A 203 -19.156 3.671 0.990 1.00 0.00 O ATOM 134 CB ASP A 203 -18.247 4.206 4.154 1.00 0.00 C ATOM 135 CG ASP A 203 -19.792 4.363 4.130 1.00 0.00 C ATOM 136 OD1 ASP A 203 -20.288 5.414 3.661 1.00 0.00 O ATOM 137 OD2 ASP A 203 -20.508 3.431 4.570 1.00 0.00 O ATOM 0 H ASP A 203 -17.073 5.542 2.267 1.00 0.00 H new ATOM 0 HA ASP A 203 -16.947 2.779 3.185 1.00 0.00 H new ATOM 0 HB2 ASP A 203 -17.977 3.579 5.004 1.00 0.00 H new ATOM 0 HB3 ASP A 203 -17.803 5.187 4.327 1.00 0.00 H new ATOM 142 N CYS A 204 -18.990 1.713 2.149 1.00 0.00 N ATOM 143 CA CYS A 204 -20.002 0.966 1.397 1.00 0.00 C ATOM 144 C CYS A 204 -21.392 1.307 1.948 1.00 0.00 C ATOM 145 O CYS A 204 -21.711 0.882 3.048 1.00 0.00 O ATOM 146 CB CYS A 204 -19.679 -0.548 1.486 1.00 0.00 C ATOM 147 SG CYS A 204 -20.512 -1.648 0.286 1.00 0.00 S ATOM 0 H CYS A 204 -18.550 1.162 2.886 1.00 0.00 H new ATOM 0 HA CYS A 204 -19.994 1.243 0.343 1.00 0.00 H new ATOM 0 HB2 CYS A 204 -18.603 -0.672 1.368 1.00 0.00 H new ATOM 0 HB3 CYS A 204 -19.931 -0.889 2.490 1.00 0.00 H new ATOM 0 HG CYS A 204 -19.927 -2.809 0.283 1.00 0.00 H new ATOM 152 N PRO A 205 -22.251 2.059 1.180 1.00 0.00 N ATOM 153 CA PRO A 205 -23.532 2.633 1.705 1.00 0.00 C ATOM 154 C PRO A 205 -24.501 1.566 2.254 1.00 0.00 C ATOM 155 O PRO A 205 -25.385 1.868 3.061 1.00 0.00 O ATOM 156 CB PRO A 205 -24.134 3.353 0.461 1.00 0.00 C ATOM 157 CG PRO A 205 -23.479 2.687 -0.712 1.00 0.00 C ATOM 158 CD PRO A 205 -22.071 2.389 -0.260 1.00 0.00 C ATOM 0 HA PRO A 205 -23.360 3.291 2.557 1.00 0.00 H new ATOM 0 HB2 PRO A 205 -25.218 3.244 0.425 1.00 0.00 H new ATOM 0 HB3 PRO A 205 -23.922 4.422 0.480 1.00 0.00 H new ATOM 0 HG2 PRO A 205 -24.005 1.774 -0.991 1.00 0.00 H new ATOM 0 HG3 PRO A 205 -23.483 3.337 -1.587 1.00 0.00 H new ATOM 0 HD2 PRO A 205 -21.635 1.558 -0.814 1.00 0.00 H new ATOM 0 HD3 PRO A 205 -21.411 3.245 -0.400 1.00 0.00 H new ATOM 166 N VAL A 206 -24.326 0.325 1.774 1.00 0.00 N ATOM 167 CA VAL A 206 -25.187 -0.806 2.126 1.00 0.00 C ATOM 168 C VAL A 206 -24.711 -1.536 3.415 1.00 0.00 C ATOM 169 O VAL A 206 -25.541 -1.957 4.219 1.00 0.00 O ATOM 170 CB VAL A 206 -25.284 -1.820 0.929 1.00 0.00 C ATOM 171 CG1 VAL A 206 -26.408 -2.861 1.165 1.00 0.00 C ATOM 172 CG2 VAL A 206 -25.468 -1.094 -0.441 1.00 0.00 C ATOM 0 H VAL A 206 -23.577 0.080 1.126 1.00 0.00 H new ATOM 0 HA VAL A 206 -26.177 -0.399 2.332 1.00 0.00 H new ATOM 0 HB VAL A 206 -24.334 -2.353 0.885 1.00 0.00 H new ATOM 0 HG11 VAL A 206 -26.450 -3.548 0.320 1.00 0.00 H new ATOM 0 HG12 VAL A 206 -26.201 -3.420 2.078 1.00 0.00 H new ATOM 0 HG13 VAL A 206 -27.365 -2.348 1.263 1.00 0.00 H new ATOM 0 HG21 VAL A 206 -25.530 -1.834 -1.239 1.00 0.00 H new ATOM 0 HG22 VAL A 206 -26.385 -0.505 -0.420 1.00 0.00 H new ATOM 0 HG23 VAL A 206 -24.618 -0.436 -0.621 1.00 0.00 H new ATOM 182 N CYS A 207 -23.371 -1.683 3.621 1.00 0.00 N ATOM 183 CA CYS A 207 -22.834 -2.541 4.726 1.00 0.00 C ATOM 184 C CYS A 207 -21.846 -1.783 5.647 1.00 0.00 C ATOM 185 O CYS A 207 -21.721 -2.122 6.823 1.00 0.00 O ATOM 186 CB CYS A 207 -22.217 -3.859 4.176 1.00 0.00 C ATOM 187 SG CYS A 207 -20.590 -3.719 3.369 1.00 0.00 S ATOM 0 H CYS A 207 -22.655 -1.231 3.053 1.00 0.00 H new ATOM 0 HA CYS A 207 -23.685 -2.811 5.351 1.00 0.00 H new ATOM 0 HB2 CYS A 207 -22.129 -4.565 5.002 1.00 0.00 H new ATOM 0 HB3 CYS A 207 -22.917 -4.291 3.461 1.00 0.00 H new ATOM 0 HG CYS A 207 -20.694 -2.975 2.308 1.00 0.00 H new ATOM 192 N GLY A 208 -21.130 -0.779 5.106 1.00 0.00 N ATOM 193 CA GLY A 208 -20.396 0.210 5.931 1.00 0.00 C ATOM 194 C GLY A 208 -18.879 0.111 5.882 1.00 0.00 C ATOM 195 O GLY A 208 -18.193 0.965 6.455 1.00 0.00 O ATOM 0 H GLY A 208 -21.042 -0.628 4.101 1.00 0.00 H new ATOM 0 HA2 GLY A 208 -20.687 1.211 5.611 1.00 0.00 H new ATOM 0 HA3 GLY A 208 -20.716 0.101 6.967 1.00 0.00 H new ATOM 199 N VAL A 209 -18.350 -0.915 5.204 1.00 0.00 N ATOM 200 CA VAL A 209 -16.893 -1.152 5.125 1.00 0.00 C ATOM 201 C VAL A 209 -16.178 -0.065 4.279 1.00 0.00 C ATOM 202 O VAL A 209 -16.653 0.303 3.195 1.00 0.00 O ATOM 203 CB VAL A 209 -16.572 -2.594 4.562 1.00 0.00 C ATOM 204 CG1 VAL A 209 -17.021 -3.690 5.558 1.00 0.00 C ATOM 205 CG2 VAL A 209 -17.218 -2.825 3.176 1.00 0.00 C ATOM 0 H VAL A 209 -18.909 -1.601 4.697 1.00 0.00 H new ATOM 0 HA VAL A 209 -16.507 -1.090 6.142 1.00 0.00 H new ATOM 0 HB VAL A 209 -15.491 -2.659 4.439 1.00 0.00 H new ATOM 0 HG11 VAL A 209 -16.789 -4.672 5.147 1.00 0.00 H new ATOM 0 HG12 VAL A 209 -16.496 -3.559 6.504 1.00 0.00 H new ATOM 0 HG13 VAL A 209 -18.095 -3.611 5.726 1.00 0.00 H new ATOM 0 HG21 VAL A 209 -16.974 -3.827 2.823 1.00 0.00 H new ATOM 0 HG22 VAL A 209 -18.300 -2.722 3.257 1.00 0.00 H new ATOM 0 HG23 VAL A 209 -16.836 -2.089 2.469 1.00 0.00 H new ATOM 215 N ASN A 210 -15.057 0.463 4.817 1.00 0.00 N ATOM 216 CA ASN A 210 -14.190 1.425 4.113 1.00 0.00 C ATOM 217 C ASN A 210 -13.223 0.661 3.197 1.00 0.00 C ATOM 218 O ASN A 210 -12.480 -0.207 3.662 1.00 0.00 O ATOM 219 CB ASN A 210 -13.388 2.300 5.112 1.00 0.00 C ATOM 220 CG ASN A 210 -12.516 3.380 4.434 1.00 0.00 C ATOM 221 OD1 ASN A 210 -13.026 4.022 3.383 1.00 0.00 O flip ATOM 222 ND2 ASN A 210 -11.407 3.669 4.880 1.00 0.00 N flip ATOM 0 H ASN A 210 -14.730 0.231 5.755 1.00 0.00 H new ATOM 0 HA ASN A 210 -14.821 2.087 3.520 1.00 0.00 H new ATOM 0 HB2 ASN A 210 -14.084 2.785 5.796 1.00 0.00 H new ATOM 0 HB3 ASN A 210 -12.748 1.654 5.714 1.00 0.00 H new ATOM 0 HD21 ASN A 210 -11.034 3.166 5.685 1.00 0.00 H new ATOM 0 HD22 ASN A 210 -10.860 4.412 4.445 1.00 0.00 H new ATOM 229 N ILE A 211 -13.237 0.998 1.903 1.00 0.00 N ATOM 230 CA ILE A 211 -12.553 0.224 0.851 1.00 0.00 C ATOM 231 C ILE A 211 -12.126 1.138 -0.309 1.00 0.00 C ATOM 232 O ILE A 211 -12.779 2.157 -0.551 1.00 0.00 O ATOM 233 CB ILE A 211 -13.480 -0.944 0.306 1.00 0.00 C ATOM 234 CG1 ILE A 211 -14.991 -0.542 0.373 1.00 0.00 C ATOM 235 CG2 ILE A 211 -13.204 -2.275 1.044 1.00 0.00 C ATOM 236 CD1 ILE A 211 -15.965 -1.632 -0.014 1.00 0.00 C ATOM 0 H ILE A 211 -13.726 1.821 1.549 1.00 0.00 H new ATOM 0 HA ILE A 211 -11.662 -0.220 1.296 1.00 0.00 H new ATOM 0 HB ILE A 211 -13.233 -1.105 -0.743 1.00 0.00 H new ATOM 0 HG12 ILE A 211 -15.219 -0.217 1.388 1.00 0.00 H new ATOM 0 HG13 ILE A 211 -15.152 0.315 -0.280 1.00 0.00 H new ATOM 0 HG21 ILE A 211 -13.855 -3.053 0.646 1.00 0.00 H new ATOM 0 HG22 ILE A 211 -12.163 -2.563 0.897 1.00 0.00 H new ATOM 0 HG23 ILE A 211 -13.399 -2.148 2.109 1.00 0.00 H new ATOM 0 HD11 ILE A 211 -16.984 -1.254 0.065 1.00 0.00 H new ATOM 0 HD12 ILE A 211 -15.773 -1.944 -1.040 1.00 0.00 H new ATOM 0 HD13 ILE A 211 -15.841 -2.484 0.654 1.00 0.00 H new ATOM 248 N PRO A 212 -11.017 0.779 -1.049 1.00 0.00 N ATOM 249 CA PRO A 212 -10.534 1.564 -2.210 1.00 0.00 C ATOM 250 C PRO A 212 -11.544 1.603 -3.362 1.00 0.00 C ATOM 251 O PRO A 212 -12.412 0.736 -3.457 1.00 0.00 O ATOM 252 CB PRO A 212 -9.216 0.849 -2.620 1.00 0.00 C ATOM 253 CG PRO A 212 -9.368 -0.539 -2.094 1.00 0.00 C ATOM 254 CD PRO A 212 -10.135 -0.399 -0.801 1.00 0.00 C ATOM 0 HA PRO A 212 -10.385 2.614 -1.957 1.00 0.00 H new ATOM 0 HB2 PRO A 212 -9.082 0.852 -3.702 1.00 0.00 H new ATOM 0 HB3 PRO A 212 -8.345 1.344 -2.190 1.00 0.00 H new ATOM 0 HG2 PRO A 212 -9.905 -1.170 -2.802 1.00 0.00 H new ATOM 0 HG3 PRO A 212 -8.396 -1.003 -1.926 1.00 0.00 H new ATOM 0 HD2 PRO A 212 -10.714 -1.295 -0.578 1.00 0.00 H new ATOM 0 HD3 PRO A 212 -9.469 -0.231 0.045 1.00 0.00 H new ATOM 262 N GLU A 213 -11.356 2.596 -4.245 1.00 0.00 N ATOM 263 CA GLU A 213 -12.283 2.954 -5.340 1.00 0.00 C ATOM 264 C GLU A 213 -12.721 1.741 -6.212 1.00 0.00 C ATOM 265 O GLU A 213 -13.899 1.634 -6.613 1.00 0.00 O ATOM 266 CB GLU A 213 -11.619 4.068 -6.184 1.00 0.00 C ATOM 267 CG GLU A 213 -10.235 3.693 -6.754 1.00 0.00 C ATOM 268 CD GLU A 213 -9.529 4.861 -7.455 1.00 0.00 C ATOM 269 OE1 GLU A 213 -8.788 5.614 -6.780 1.00 0.00 O ATOM 270 OE2 GLU A 213 -9.713 5.035 -8.681 1.00 0.00 O ATOM 0 H GLU A 213 -10.530 3.193 -4.219 1.00 0.00 H new ATOM 0 HA GLU A 213 -13.213 3.316 -4.902 1.00 0.00 H new ATOM 0 HB2 GLU A 213 -12.282 4.325 -7.010 1.00 0.00 H new ATOM 0 HB3 GLU A 213 -11.515 4.961 -5.568 1.00 0.00 H new ATOM 0 HG2 GLU A 213 -9.603 3.329 -5.944 1.00 0.00 H new ATOM 0 HG3 GLU A 213 -10.352 2.871 -7.461 1.00 0.00 H new ATOM 277 N SER A 214 -11.783 0.817 -6.449 1.00 0.00 N ATOM 278 CA SER A 214 -12.041 -0.425 -7.193 1.00 0.00 C ATOM 279 C SER A 214 -12.982 -1.361 -6.396 1.00 0.00 C ATOM 280 O SER A 214 -14.033 -1.814 -6.909 1.00 0.00 O ATOM 281 CB SER A 214 -10.693 -1.128 -7.482 1.00 0.00 C ATOM 282 OG SER A 214 -9.784 -0.245 -8.125 1.00 0.00 O ATOM 0 H SER A 214 -10.819 0.908 -6.129 1.00 0.00 H new ATOM 0 HA SER A 214 -12.536 -0.183 -8.134 1.00 0.00 H new ATOM 0 HB2 SER A 214 -10.258 -1.486 -6.549 1.00 0.00 H new ATOM 0 HB3 SER A 214 -10.862 -2.002 -8.111 1.00 0.00 H new ATOM 0 HG SER A 214 -8.939 -0.712 -8.295 1.00 0.00 H new ATOM 288 N HIS A 215 -12.616 -1.601 -5.119 1.00 0.00 N ATOM 289 CA HIS A 215 -13.282 -2.590 -4.260 1.00 0.00 C ATOM 290 C HIS A 215 -14.685 -2.111 -3.852 1.00 0.00 C ATOM 291 O HIS A 215 -15.582 -2.932 -3.668 1.00 0.00 O ATOM 292 CB HIS A 215 -12.404 -2.884 -3.008 1.00 0.00 C ATOM 293 CG HIS A 215 -12.732 -4.175 -2.276 1.00 0.00 C ATOM 294 ND1 HIS A 215 -11.845 -5.230 -2.185 1.00 0.00 N ATOM 295 CD2 HIS A 215 -13.838 -4.576 -1.593 1.00 0.00 C ATOM 296 CE1 HIS A 215 -12.387 -6.207 -1.486 1.00 0.00 C ATOM 297 NE2 HIS A 215 -13.596 -5.837 -1.115 1.00 0.00 N ATOM 0 H HIS A 215 -11.849 -1.111 -4.659 1.00 0.00 H new ATOM 0 HA HIS A 215 -13.404 -3.515 -4.824 1.00 0.00 H new ATOM 0 HB2 HIS A 215 -11.359 -2.915 -3.316 1.00 0.00 H new ATOM 0 HB3 HIS A 215 -12.506 -2.053 -2.310 1.00 0.00 H new ATOM 0 HD2 HIS A 215 -14.743 -4.004 -1.453 1.00 0.00 H new ATOM 0 HE1 HIS A 215 -11.919 -7.153 -1.256 1.00 0.00 H new ATOM 0 HE2 HIS A 215 -14.245 -6.397 -0.563 1.00 0.00 H new ATOM 306 N ILE A 216 -14.862 -0.777 -3.704 1.00 0.00 N ATOM 307 CA ILE A 216 -16.161 -0.188 -3.317 1.00 0.00 C ATOM 308 C ILE A 216 -17.177 -0.296 -4.453 1.00 0.00 C ATOM 309 O ILE A 216 -18.319 -0.696 -4.198 1.00 0.00 O ATOM 310 CB ILE A 216 -16.059 1.304 -2.804 1.00 0.00 C ATOM 311 CG1 ILE A 216 -17.465 1.902 -2.488 1.00 0.00 C ATOM 312 CG2 ILE A 216 -15.318 2.206 -3.794 1.00 0.00 C ATOM 313 CD1 ILE A 216 -18.241 1.156 -1.444 1.00 0.00 C ATOM 0 H ILE A 216 -14.121 -0.091 -3.847 1.00 0.00 H new ATOM 0 HA ILE A 216 -16.508 -0.779 -2.469 1.00 0.00 H new ATOM 0 HB ILE A 216 -15.481 1.269 -1.881 1.00 0.00 H new ATOM 0 HG12 ILE A 216 -17.341 2.934 -2.161 1.00 0.00 H new ATOM 0 HG13 ILE A 216 -18.050 1.927 -3.408 1.00 0.00 H new ATOM 0 HG21 ILE A 216 -15.273 3.221 -3.398 1.00 0.00 H new ATOM 0 HG22 ILE A 216 -14.306 1.829 -3.942 1.00 0.00 H new ATOM 0 HG23 ILE A 216 -15.847 2.211 -4.747 1.00 0.00 H new ATOM 0 HD11 ILE A 216 -19.204 1.643 -1.290 1.00 0.00 H new ATOM 0 HD12 ILE A 216 -18.402 0.130 -1.774 1.00 0.00 H new ATOM 0 HD13 ILE A 216 -17.682 1.153 -0.508 1.00 0.00 H new ATOM 325 N ASN A 217 -16.757 0.034 -5.695 1.00 0.00 N ATOM 326 CA ASN A 217 -17.637 -0.062 -6.878 1.00 0.00 C ATOM 327 C ASN A 217 -18.244 -1.483 -6.969 1.00 0.00 C ATOM 328 O ASN A 217 -19.469 -1.659 -7.111 1.00 0.00 O ATOM 329 CB ASN A 217 -16.844 0.298 -8.160 1.00 0.00 C ATOM 330 CG ASN A 217 -17.702 0.361 -9.433 1.00 0.00 C ATOM 331 OD1 ASN A 217 -18.892 0.675 -9.386 1.00 0.00 O ATOM 332 ND2 ASN A 217 -17.097 0.075 -10.579 1.00 0.00 N ATOM 0 H ASN A 217 -15.816 0.368 -5.902 1.00 0.00 H new ATOM 0 HA ASN A 217 -18.457 0.650 -6.780 1.00 0.00 H new ATOM 0 HB2 ASN A 217 -16.358 1.263 -8.014 1.00 0.00 H new ATOM 0 HB3 ASN A 217 -16.054 -0.439 -8.304 1.00 0.00 H new ATOM 0 HD21 ASN A 217 -17.619 0.112 -11.454 1.00 0.00 H new ATOM 0 HD22 ASN A 217 -16.110 -0.182 -10.584 1.00 0.00 H new ATOM 339 N LYS A 218 -17.357 -2.483 -6.780 1.00 0.00 N ATOM 340 CA LYS A 218 -17.729 -3.910 -6.774 1.00 0.00 C ATOM 341 C LYS A 218 -18.627 -4.253 -5.548 1.00 0.00 C ATOM 342 O LYS A 218 -19.670 -4.891 -5.709 1.00 0.00 O ATOM 343 CB LYS A 218 -16.423 -4.777 -6.792 1.00 0.00 C ATOM 344 CG LYS A 218 -16.569 -6.248 -7.291 1.00 0.00 C ATOM 345 CD LYS A 218 -17.432 -7.157 -6.381 1.00 0.00 C ATOM 346 CE LYS A 218 -17.547 -8.600 -6.888 1.00 0.00 C ATOM 347 NZ LYS A 218 -18.499 -9.398 -6.075 1.00 0.00 N ATOM 0 H LYS A 218 -16.362 -2.321 -6.627 1.00 0.00 H new ATOM 0 HA LYS A 218 -18.316 -4.134 -7.664 1.00 0.00 H new ATOM 0 HB2 LYS A 218 -15.689 -4.275 -7.422 1.00 0.00 H new ATOM 0 HB3 LYS A 218 -16.014 -4.799 -5.782 1.00 0.00 H new ATOM 0 HG2 LYS A 218 -17.006 -6.237 -8.290 1.00 0.00 H new ATOM 0 HG3 LYS A 218 -15.575 -6.687 -7.382 1.00 0.00 H new ATOM 0 HD2 LYS A 218 -17.003 -7.166 -5.379 1.00 0.00 H new ATOM 0 HD3 LYS A 218 -18.431 -6.729 -6.297 1.00 0.00 H new ATOM 0 HE2 LYS A 218 -17.874 -8.595 -7.928 1.00 0.00 H new ATOM 0 HE3 LYS A 218 -16.565 -9.072 -6.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 218 -18.460 -10.394 -6.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 218 -18.241 -9.327 -5.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 218 -19.463 -9.033 -6.212 1.00 0.00 H new ATOM 361 N HIS A 219 -18.209 -3.824 -4.334 1.00 0.00 N ATOM 362 CA HIS A 219 -18.826 -4.290 -3.063 1.00 0.00 C ATOM 363 C HIS A 219 -20.249 -3.773 -2.945 1.00 0.00 C ATOM 364 O HIS A 219 -21.151 -4.531 -2.626 1.00 0.00 O ATOM 365 CB HIS A 219 -18.018 -3.859 -1.793 1.00 0.00 C ATOM 366 CG HIS A 219 -17.974 -4.903 -0.684 1.00 0.00 C ATOM 367 ND1 HIS A 219 -18.615 -4.774 0.564 1.00 0.00 N ATOM 368 CD2 HIS A 219 -17.248 -6.053 -0.676 1.00 0.00 C ATOM 369 CE1 HIS A 219 -18.215 -5.838 1.243 1.00 0.00 C ATOM 370 NE2 HIS A 219 -17.405 -6.627 0.543 1.00 0.00 N ATOM 0 H HIS A 219 -17.448 -3.157 -4.205 1.00 0.00 H new ATOM 0 HA HIS A 219 -18.819 -5.379 -3.103 1.00 0.00 H new ATOM 0 HB2 HIS A 219 -16.997 -3.622 -2.091 1.00 0.00 H new ATOM 0 HB3 HIS A 219 -18.454 -2.943 -1.395 1.00 0.00 H new ATOM 0 HD2 HIS A 219 -16.655 -6.439 -1.492 1.00 0.00 H new ATOM 0 HE1 HIS A 219 -18.515 -6.044 2.260 1.00 0.00 H new ATOM 0 HE2 HIS A 219 -16.982 -7.499 0.862 1.00 0.00 H new ATOM 378 N LEU A 220 -20.427 -2.465 -3.214 1.00 0.00 N ATOM 379 CA LEU A 220 -21.734 -1.800 -3.101 1.00 0.00 C ATOM 380 C LEU A 220 -22.688 -2.349 -4.172 1.00 0.00 C ATOM 381 O LEU A 220 -23.878 -2.426 -3.927 1.00 0.00 O ATOM 382 CB LEU A 220 -21.593 -0.237 -3.164 1.00 0.00 C ATOM 383 CG LEU A 220 -21.584 0.462 -4.580 1.00 0.00 C ATOM 384 CD1 LEU A 220 -23.008 0.863 -5.053 1.00 0.00 C ATOM 385 CD2 LEU A 220 -20.631 1.683 -4.614 1.00 0.00 C ATOM 0 H LEU A 220 -19.673 -1.846 -3.513 1.00 0.00 H new ATOM 0 HA LEU A 220 -22.163 -2.023 -2.124 1.00 0.00 H new ATOM 0 HB2 LEU A 220 -22.412 0.193 -2.587 1.00 0.00 H new ATOM 0 HB3 LEU A 220 -20.668 0.033 -2.655 1.00 0.00 H new ATOM 0 HG LEU A 220 -21.206 -0.281 -5.282 1.00 0.00 H new ATOM 0 HD11 LEU A 220 -22.946 1.339 -6.031 1.00 0.00 H new ATOM 0 HD12 LEU A 220 -23.633 -0.028 -5.122 1.00 0.00 H new ATOM 0 HD13 LEU A 220 -23.446 1.559 -4.338 1.00 0.00 H new ATOM 0 HD21 LEU A 220 -20.654 2.135 -5.606 1.00 0.00 H new ATOM 0 HD22 LEU A 220 -20.952 2.416 -3.873 1.00 0.00 H new ATOM 0 HD23 LEU A 220 -19.616 1.358 -4.387 1.00 0.00 H new ATOM 397 N ASP A 221 -22.137 -2.726 -5.358 1.00 0.00 N ATOM 398 CA ASP A 221 -22.905 -3.388 -6.436 1.00 0.00 C ATOM 399 C ASP A 221 -23.514 -4.717 -5.936 1.00 0.00 C ATOM 400 O ASP A 221 -24.731 -4.904 -5.947 1.00 0.00 O ATOM 401 CB ASP A 221 -21.979 -3.658 -7.652 1.00 0.00 C ATOM 402 CG ASP A 221 -22.715 -4.303 -8.844 1.00 0.00 C ATOM 403 OD1 ASP A 221 -23.404 -3.578 -9.590 1.00 0.00 O ATOM 404 OD2 ASP A 221 -22.611 -5.537 -9.038 1.00 0.00 O ATOM 0 H ASP A 221 -21.154 -2.578 -5.588 1.00 0.00 H new ATOM 0 HA ASP A 221 -23.717 -2.727 -6.738 1.00 0.00 H new ATOM 0 HB2 ASP A 221 -21.531 -2.718 -7.975 1.00 0.00 H new ATOM 0 HB3 ASP A 221 -21.163 -4.310 -7.341 1.00 0.00 H new ATOM 409 N SER A 222 -22.629 -5.609 -5.460 1.00 0.00 N ATOM 410 CA SER A 222 -22.993 -6.939 -4.935 1.00 0.00 C ATOM 411 C SER A 222 -23.886 -6.824 -3.673 1.00 0.00 C ATOM 412 O SER A 222 -24.755 -7.671 -3.425 1.00 0.00 O ATOM 413 CB SER A 222 -21.699 -7.725 -4.621 1.00 0.00 C ATOM 414 OG SER A 222 -21.973 -9.029 -4.140 1.00 0.00 O ATOM 0 H SER A 222 -21.626 -5.425 -5.428 1.00 0.00 H new ATOM 0 HA SER A 222 -23.572 -7.472 -5.689 1.00 0.00 H new ATOM 0 HB2 SER A 222 -21.088 -7.792 -5.521 1.00 0.00 H new ATOM 0 HB3 SER A 222 -21.115 -7.180 -3.879 1.00 0.00 H new ATOM 0 HG SER A 222 -21.130 -9.493 -3.955 1.00 0.00 H new ATOM 420 N CYS A 223 -23.670 -5.743 -2.909 1.00 0.00 N ATOM 421 CA CYS A 223 -24.387 -5.463 -1.654 1.00 0.00 C ATOM 422 C CYS A 223 -25.789 -4.877 -1.914 1.00 0.00 C ATOM 423 O CYS A 223 -26.710 -5.135 -1.146 1.00 0.00 O ATOM 424 CB CYS A 223 -23.563 -4.490 -0.771 1.00 0.00 C ATOM 425 SG CYS A 223 -22.175 -5.249 0.114 1.00 0.00 S ATOM 0 H CYS A 223 -22.983 -5.028 -3.148 1.00 0.00 H new ATOM 0 HA CYS A 223 -24.513 -6.411 -1.130 1.00 0.00 H new ATOM 0 HB2 CYS A 223 -23.178 -3.689 -1.401 1.00 0.00 H new ATOM 0 HB3 CYS A 223 -24.231 -4.030 -0.043 1.00 0.00 H new ATOM 0 HG CYS A 223 -21.131 -5.280 -0.660 1.00 0.00 H new ATOM 430 N LEU A 224 -25.937 -4.108 -3.012 1.00 0.00 N ATOM 431 CA LEU A 224 -27.155 -3.305 -3.292 1.00 0.00 C ATOM 432 C LEU A 224 -28.392 -4.203 -3.509 1.00 0.00 C ATOM 433 O LEU A 224 -29.525 -3.801 -3.229 1.00 0.00 O ATOM 434 CB LEU A 224 -26.923 -2.396 -4.536 1.00 0.00 C ATOM 435 CG LEU A 224 -27.998 -1.294 -4.810 1.00 0.00 C ATOM 436 CD1 LEU A 224 -28.095 -0.297 -3.633 1.00 0.00 C ATOM 437 CD2 LEU A 224 -27.718 -0.556 -6.141 1.00 0.00 C ATOM 0 H LEU A 224 -25.219 -4.023 -3.732 1.00 0.00 H new ATOM 0 HA LEU A 224 -27.350 -2.680 -2.421 1.00 0.00 H new ATOM 0 HB2 LEU A 224 -25.955 -1.907 -4.425 1.00 0.00 H new ATOM 0 HB3 LEU A 224 -26.858 -3.035 -5.417 1.00 0.00 H new ATOM 0 HG LEU A 224 -28.962 -1.793 -4.902 1.00 0.00 H new ATOM 0 HD11 LEU A 224 -28.851 0.456 -3.855 1.00 0.00 H new ATOM 0 HD12 LEU A 224 -28.372 -0.832 -2.725 1.00 0.00 H new ATOM 0 HD13 LEU A 224 -27.130 0.189 -3.488 1.00 0.00 H new ATOM 0 HD21 LEU A 224 -28.482 0.204 -6.303 1.00 0.00 H new ATOM 0 HD22 LEU A 224 -26.738 -0.081 -6.094 1.00 0.00 H new ATOM 0 HD23 LEU A 224 -27.736 -1.270 -6.964 1.00 0.00 H new