USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=7 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 158:sc= 0.444 USER MOD Set 1.2: A 207 CYS SG : rot -60:sc= -0.825 USER MOD Set 1.3: A 219 HIS : no HD1:sc= -0.147 X(o=-0.53,f=-0.59) USER MOD Set 1.4: A 223 CYS SG : rot 86:sc=-0.000572 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 : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 214 SER OG : rot 180:sc= 0.0234 USER MOD Single : A 215 HIS :FLIP no HD1:sc= 0 F(o=-1.1,f=0) USER MOD Single : A 217 ASN : amide:sc= 0 K(o=0,f=-1.5) USER MOD Single : A 218 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 222 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 78 N THR A 200 -8.246 6.365 -3.892 1.00 0.00 N ATOM 79 CA THR A 200 -9.193 6.873 -2.890 1.00 0.00 C ATOM 80 C THR A 200 -10.021 5.706 -2.342 1.00 0.00 C ATOM 81 O THR A 200 -10.348 4.773 -3.076 1.00 0.00 O ATOM 82 CB THR A 200 -10.116 7.997 -3.476 1.00 0.00 C ATOM 83 OG1 THR A 200 -10.967 8.540 -2.442 1.00 0.00 O ATOM 84 CG2 THR A 200 -10.978 7.513 -4.659 1.00 0.00 C ATOM 0 HA THR A 200 -8.628 7.328 -2.076 1.00 0.00 H new ATOM 0 HB THR A 200 -9.453 8.773 -3.858 1.00 0.00 H new ATOM 0 HG1 THR A 200 -11.536 9.242 -2.822 1.00 0.00 H new ATOM 0 HG21 THR A 200 -11.595 8.336 -5.021 1.00 0.00 H new ATOM 0 HG22 THR A 200 -10.330 7.165 -5.463 1.00 0.00 H new ATOM 0 HG23 THR A 200 -11.620 6.696 -4.331 1.00 0.00 H new ATOM 92 N LYS A 201 -10.323 5.735 -1.035 1.00 0.00 N ATOM 93 CA LYS A 201 -11.126 4.695 -0.369 1.00 0.00 C ATOM 94 C LYS A 201 -12.347 5.332 0.285 1.00 0.00 C ATOM 95 O LYS A 201 -12.226 6.396 0.905 1.00 0.00 O ATOM 96 CB LYS A 201 -10.301 3.955 0.711 1.00 0.00 C ATOM 97 CG LYS A 201 -9.037 3.244 0.197 1.00 0.00 C ATOM 98 CD LYS A 201 -8.475 2.252 1.231 1.00 0.00 C ATOM 99 CE LYS A 201 -7.396 1.333 0.647 1.00 0.00 C ATOM 100 NZ LYS A 201 -6.963 0.298 1.625 1.00 0.00 N ATOM 0 H LYS A 201 -10.018 6.480 -0.409 1.00 0.00 H new ATOM 0 HA LYS A 201 -11.436 3.973 -1.124 1.00 0.00 H new ATOM 0 HB2 LYS A 201 -10.008 4.673 1.477 1.00 0.00 H new ATOM 0 HB3 LYS A 201 -10.942 3.218 1.193 1.00 0.00 H new ATOM 0 HG2 LYS A 201 -9.269 2.713 -0.726 1.00 0.00 H new ATOM 0 HG3 LYS A 201 -8.276 3.986 -0.045 1.00 0.00 H new ATOM 0 HD2 LYS A 201 -8.057 2.807 2.071 1.00 0.00 H new ATOM 0 HD3 LYS A 201 -9.290 1.644 1.625 1.00 0.00 H new ATOM 0 HE2 LYS A 201 -7.779 0.847 -0.251 1.00 0.00 H new ATOM 0 HE3 LYS A 201 -6.535 1.930 0.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 201 -6.233 -0.304 1.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 201 -6.574 0.761 2.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 201 -7.779 -0.288 1.895 1.00 0.00 H new ATOM 114 N VAL A 202 -13.515 4.672 0.178 1.00 0.00 N ATOM 115 CA VAL A 202 -14.784 5.185 0.742 1.00 0.00 C ATOM 116 C VAL A 202 -15.610 4.037 1.336 1.00 0.00 C ATOM 117 O VAL A 202 -15.326 2.858 1.083 1.00 0.00 O ATOM 118 CB VAL A 202 -15.656 5.992 -0.309 1.00 0.00 C ATOM 119 CG1 VAL A 202 -14.975 7.319 -0.721 1.00 0.00 C ATOM 120 CG2 VAL A 202 -15.989 5.133 -1.551 1.00 0.00 C ATOM 0 H VAL A 202 -13.609 3.775 -0.298 1.00 0.00 H new ATOM 0 HA VAL A 202 -14.507 5.887 1.528 1.00 0.00 H new ATOM 0 HB VAL A 202 -16.595 6.243 0.184 1.00 0.00 H new ATOM 0 HG11 VAL A 202 -15.604 7.842 -1.442 1.00 0.00 H new ATOM 0 HG12 VAL A 202 -14.835 7.945 0.160 1.00 0.00 H new ATOM 0 HG13 VAL A 202 -14.006 7.106 -1.172 1.00 0.00 H new ATOM 0 HG21 VAL A 202 -16.587 5.719 -2.249 1.00 0.00 H new ATOM 0 HG22 VAL A 202 -15.064 4.823 -2.037 1.00 0.00 H new ATOM 0 HG23 VAL A 202 -16.551 4.251 -1.243 1.00 0.00 H new ATOM 130 N ASP A 203 -16.618 4.410 2.133 1.00 0.00 N ATOM 131 CA ASP A 203 -17.515 3.479 2.846 1.00 0.00 C ATOM 132 C ASP A 203 -18.603 2.925 1.903 1.00 0.00 C ATOM 133 O ASP A 203 -19.024 3.599 0.956 1.00 0.00 O ATOM 134 CB ASP A 203 -18.164 4.181 4.065 1.00 0.00 C ATOM 135 CG ASP A 203 -19.002 5.410 3.668 1.00 0.00 C ATOM 136 OD1 ASP A 203 -18.410 6.482 3.412 1.00 0.00 O ATOM 137 OD2 ASP A 203 -20.250 5.317 3.616 1.00 0.00 O ATOM 0 H ASP A 203 -16.842 5.390 2.307 1.00 0.00 H new ATOM 0 HA ASP A 203 -16.917 2.640 3.202 1.00 0.00 H new ATOM 0 HB2 ASP A 203 -18.799 3.469 4.593 1.00 0.00 H new ATOM 0 HB3 ASP A 203 -17.383 4.489 4.760 1.00 0.00 H new ATOM 142 N CYS A 204 -19.012 1.676 2.165 1.00 0.00 N ATOM 143 CA CYS A 204 -20.043 0.967 1.380 1.00 0.00 C ATOM 144 C CYS A 204 -21.427 1.411 1.856 1.00 0.00 C ATOM 145 O CYS A 204 -21.802 1.100 2.985 1.00 0.00 O ATOM 146 CB CYS A 204 -19.841 -0.564 1.547 1.00 0.00 C ATOM 147 SG CYS A 204 -20.631 -1.667 0.326 1.00 0.00 S ATOM 0 H CYS A 204 -18.636 1.121 2.934 1.00 0.00 H new ATOM 0 HA CYS A 204 -19.957 1.207 0.320 1.00 0.00 H new ATOM 0 HB2 CYS A 204 -18.769 -0.763 1.534 1.00 0.00 H new ATOM 0 HB3 CYS A 204 -20.205 -0.844 2.536 1.00 0.00 H new ATOM 0 HG CYS A 204 -20.008 -2.808 0.305 1.00 0.00 H new ATOM 152 N PRO A 205 -22.217 2.142 1.001 1.00 0.00 N ATOM 153 CA PRO A 205 -23.534 2.725 1.402 1.00 0.00 C ATOM 154 C PRO A 205 -24.521 1.673 1.960 1.00 0.00 C ATOM 155 O PRO A 205 -25.442 2.009 2.715 1.00 0.00 O ATOM 156 CB PRO A 205 -24.065 3.361 0.085 1.00 0.00 C ATOM 157 CG PRO A 205 -23.280 2.703 -1.008 1.00 0.00 C ATOM 158 CD PRO A 205 -21.910 2.470 -0.419 1.00 0.00 C ATOM 0 HA PRO A 205 -23.427 3.440 2.217 1.00 0.00 H new ATOM 0 HB2 PRO A 205 -25.134 3.184 -0.036 1.00 0.00 H new ATOM 0 HB3 PRO A 205 -23.918 4.441 0.081 1.00 0.00 H new ATOM 0 HG2 PRO A 205 -23.742 1.765 -1.316 1.00 0.00 H new ATOM 0 HG3 PRO A 205 -23.227 3.338 -1.893 1.00 0.00 H new ATOM 0 HD2 PRO A 205 -21.387 1.655 -0.919 1.00 0.00 H new ATOM 0 HD3 PRO A 205 -21.277 3.354 -0.503 1.00 0.00 H new ATOM 166 N VAL A 206 -24.319 0.408 1.560 1.00 0.00 N ATOM 167 CA VAL A 206 -25.151 -0.713 2.009 1.00 0.00 C ATOM 168 C VAL A 206 -24.662 -1.298 3.368 1.00 0.00 C ATOM 169 O VAL A 206 -25.422 -1.330 4.332 1.00 0.00 O ATOM 170 CB VAL A 206 -25.180 -1.856 0.931 1.00 0.00 C ATOM 171 CG1 VAL A 206 -26.227 -2.943 1.288 1.00 0.00 C ATOM 172 CG2 VAL A 206 -25.416 -1.296 -0.502 1.00 0.00 C ATOM 0 H VAL A 206 -23.575 0.136 0.917 1.00 0.00 H new ATOM 0 HA VAL A 206 -26.157 -0.318 2.149 1.00 0.00 H new ATOM 0 HB VAL A 206 -24.197 -2.326 0.936 1.00 0.00 H new ATOM 0 HG11 VAL A 206 -26.222 -3.719 0.522 1.00 0.00 H new ATOM 0 HG12 VAL A 206 -25.979 -3.384 2.253 1.00 0.00 H new ATOM 0 HG13 VAL A 206 -27.218 -2.491 1.340 1.00 0.00 H new ATOM 0 HG21 VAL A 206 -25.429 -2.119 -1.217 1.00 0.00 H new ATOM 0 HG22 VAL A 206 -26.371 -0.772 -0.535 1.00 0.00 H new ATOM 0 HG23 VAL A 206 -24.613 -0.605 -0.759 1.00 0.00 H new ATOM 182 N CYS A 207 -23.378 -1.750 3.439 1.00 0.00 N ATOM 183 CA CYS A 207 -22.886 -2.572 4.596 1.00 0.00 C ATOM 184 C CYS A 207 -21.862 -1.829 5.489 1.00 0.00 C ATOM 185 O CYS A 207 -21.624 -2.246 6.623 1.00 0.00 O ATOM 186 CB CYS A 207 -22.315 -3.933 4.114 1.00 0.00 C ATOM 187 SG CYS A 207 -20.655 -3.869 3.356 1.00 0.00 S ATOM 0 H CYS A 207 -22.672 -1.566 2.726 1.00 0.00 H new ATOM 0 HA CYS A 207 -23.758 -2.759 5.223 1.00 0.00 H new ATOM 0 HB2 CYS A 207 -22.280 -4.614 4.965 1.00 0.00 H new ATOM 0 HB3 CYS A 207 -23.009 -4.362 3.391 1.00 0.00 H new ATOM 0 HG CYS A 207 -20.685 -3.099 2.309 1.00 0.00 H new ATOM 192 N GLY A 208 -21.233 -0.754 4.968 1.00 0.00 N ATOM 193 CA GLY A 208 -20.455 0.192 5.795 1.00 0.00 C ATOM 194 C GLY A 208 -18.959 0.225 5.490 1.00 0.00 C ATOM 195 O GLY A 208 -18.322 1.263 5.660 1.00 0.00 O ATOM 0 H GLY A 208 -21.249 -0.520 3.975 1.00 0.00 H new ATOM 0 HA2 GLY A 208 -20.862 1.194 5.657 1.00 0.00 H new ATOM 0 HA3 GLY A 208 -20.592 -0.066 6.845 1.00 0.00 H new ATOM 199 N VAL A 209 -18.405 -0.908 5.028 1.00 0.00 N ATOM 200 CA VAL A 209 -16.933 -1.124 4.943 1.00 0.00 C ATOM 201 C VAL A 209 -16.191 -0.133 3.998 1.00 0.00 C ATOM 202 O VAL A 209 -16.678 0.183 2.909 1.00 0.00 O ATOM 203 CB VAL A 209 -16.596 -2.607 4.535 1.00 0.00 C ATOM 204 CG1 VAL A 209 -17.092 -3.607 5.608 1.00 0.00 C ATOM 205 CG2 VAL A 209 -17.183 -2.961 3.151 1.00 0.00 C ATOM 0 H VAL A 209 -18.954 -1.703 4.702 1.00 0.00 H new ATOM 0 HA VAL A 209 -16.563 -0.924 5.949 1.00 0.00 H new ATOM 0 HB VAL A 209 -15.511 -2.686 4.469 1.00 0.00 H new ATOM 0 HG11 VAL A 209 -16.846 -4.623 5.300 1.00 0.00 H new ATOM 0 HG12 VAL A 209 -16.608 -3.389 6.560 1.00 0.00 H new ATOM 0 HG13 VAL A 209 -18.172 -3.514 5.721 1.00 0.00 H new ATOM 0 HG21 VAL A 209 -16.931 -3.992 2.902 1.00 0.00 H new ATOM 0 HG22 VAL A 209 -18.267 -2.848 3.176 1.00 0.00 H new ATOM 0 HG23 VAL A 209 -16.766 -2.293 2.397 1.00 0.00 H new ATOM 215 N ASN A 210 -15.010 0.340 4.457 1.00 0.00 N ATOM 216 CA ASN A 210 -14.134 1.268 3.709 1.00 0.00 C ATOM 217 C ASN A 210 -13.130 0.479 2.863 1.00 0.00 C ATOM 218 O ASN A 210 -12.357 -0.319 3.401 1.00 0.00 O ATOM 219 CB ASN A 210 -13.368 2.195 4.678 1.00 0.00 C ATOM 220 CG ASN A 210 -12.489 3.248 3.988 1.00 0.00 C ATOM 221 OD1 ASN A 210 -11.297 3.024 3.737 1.00 0.00 O ATOM 222 ND2 ASN A 210 -13.064 4.402 3.685 1.00 0.00 N ATOM 0 H ASN A 210 -14.634 0.084 5.370 1.00 0.00 H new ATOM 0 HA ASN A 210 -14.761 1.876 3.057 1.00 0.00 H new ATOM 0 HB2 ASN A 210 -14.088 2.704 5.319 1.00 0.00 H new ATOM 0 HB3 ASN A 210 -12.740 1.584 5.326 1.00 0.00 H new ATOM 0 HD21 ASN A 210 -12.523 5.138 3.231 1.00 0.00 H new ATOM 0 HD22 ASN A 210 -14.048 4.555 3.905 1.00 0.00 H new ATOM 229 N ILE A 211 -13.141 0.717 1.543 1.00 0.00 N ATOM 230 CA ILE A 211 -12.295 -0.014 0.571 1.00 0.00 C ATOM 231 C ILE A 211 -11.989 0.881 -0.647 1.00 0.00 C ATOM 232 O ILE A 211 -12.713 1.855 -0.878 1.00 0.00 O ATOM 233 CB ILE A 211 -12.944 -1.393 0.112 1.00 0.00 C ATOM 234 CG1 ILE A 211 -14.453 -1.475 0.462 1.00 0.00 C ATOM 235 CG2 ILE A 211 -12.174 -2.603 0.698 1.00 0.00 C ATOM 236 CD1 ILE A 211 -15.128 -2.758 0.057 1.00 0.00 C ATOM 0 H ILE A 211 -13.737 1.423 1.112 1.00 0.00 H new ATOM 0 HA ILE A 211 -11.361 -0.262 1.076 1.00 0.00 H new ATOM 0 HB ILE A 211 -12.861 -1.433 -0.974 1.00 0.00 H new ATOM 0 HG12 ILE A 211 -14.569 -1.344 1.538 1.00 0.00 H new ATOM 0 HG13 ILE A 211 -14.968 -0.643 -0.018 1.00 0.00 H new ATOM 0 HG21 ILE A 211 -12.643 -3.529 0.365 1.00 0.00 H new ATOM 0 HG22 ILE A 211 -11.140 -2.577 0.355 1.00 0.00 H new ATOM 0 HG23 ILE A 211 -12.197 -2.556 1.787 1.00 0.00 H new ATOM 0 HD11 ILE A 211 -16.179 -2.722 0.343 1.00 0.00 H new ATOM 0 HD12 ILE A 211 -15.050 -2.885 -1.023 1.00 0.00 H new ATOM 0 HD13 ILE A 211 -14.645 -3.597 0.557 1.00 0.00 H new ATOM 248 N PRO A 212 -10.894 0.580 -1.454 1.00 0.00 N ATOM 249 CA PRO A 212 -10.480 1.428 -2.602 1.00 0.00 C ATOM 250 C PRO A 212 -11.549 1.537 -3.695 1.00 0.00 C ATOM 251 O PRO A 212 -12.363 0.639 -3.848 1.00 0.00 O ATOM 252 CB PRO A 212 -9.194 0.736 -3.131 1.00 0.00 C ATOM 253 CG PRO A 212 -9.309 -0.674 -2.664 1.00 0.00 C ATOM 254 CD PRO A 212 -9.972 -0.586 -1.312 1.00 0.00 C ATOM 0 HA PRO A 212 -10.318 2.461 -2.295 1.00 0.00 H new ATOM 0 HB2 PRO A 212 -9.133 0.790 -4.218 1.00 0.00 H new ATOM 0 HB3 PRO A 212 -8.296 1.212 -2.737 1.00 0.00 H new ATOM 0 HG2 PRO A 212 -9.902 -1.272 -3.356 1.00 0.00 H new ATOM 0 HG3 PRO A 212 -8.330 -1.147 -2.593 1.00 0.00 H new ATOM 0 HD2 PRO A 212 -10.514 -1.500 -1.070 1.00 0.00 H new ATOM 0 HD3 PRO A 212 -9.244 -0.428 -0.517 1.00 0.00 H new ATOM 262 N GLU A 213 -11.456 2.630 -4.472 1.00 0.00 N ATOM 263 CA GLU A 213 -12.475 3.098 -5.442 1.00 0.00 C ATOM 264 C GLU A 213 -13.086 1.981 -6.322 1.00 0.00 C ATOM 265 O GLU A 213 -14.309 1.938 -6.535 1.00 0.00 O ATOM 266 CB GLU A 213 -11.845 4.227 -6.296 1.00 0.00 C ATOM 267 CG GLU A 213 -10.522 3.846 -7.002 1.00 0.00 C ATOM 268 CD GLU A 213 -9.794 5.052 -7.618 1.00 0.00 C ATOM 269 OE1 GLU A 213 -10.134 5.452 -8.752 1.00 0.00 O ATOM 270 OE2 GLU A 213 -8.875 5.608 -6.966 1.00 0.00 O ATOM 0 H GLU A 213 -10.638 3.239 -4.444 1.00 0.00 H new ATOM 0 HA GLU A 213 -13.327 3.474 -4.875 1.00 0.00 H new ATOM 0 HB2 GLU A 213 -12.567 4.538 -7.051 1.00 0.00 H new ATOM 0 HB3 GLU A 213 -11.663 5.090 -5.655 1.00 0.00 H new ATOM 0 HG2 GLU A 213 -9.862 3.359 -6.284 1.00 0.00 H new ATOM 0 HG3 GLU A 213 -10.733 3.118 -7.786 1.00 0.00 H new ATOM 277 N SER A 214 -12.245 1.055 -6.771 1.00 0.00 N ATOM 278 CA SER A 214 -12.674 -0.068 -7.606 1.00 0.00 C ATOM 279 C SER A 214 -13.380 -1.165 -6.770 1.00 0.00 C ATOM 280 O SER A 214 -14.466 -1.628 -7.146 1.00 0.00 O ATOM 281 CB SER A 214 -11.447 -0.619 -8.362 1.00 0.00 C ATOM 282 OG SER A 214 -10.348 -0.801 -7.489 1.00 0.00 O ATOM 0 H SER A 214 -11.245 1.060 -6.568 1.00 0.00 H new ATOM 0 HA SER A 214 -13.412 0.279 -8.329 1.00 0.00 H new ATOM 0 HB2 SER A 214 -11.702 -1.569 -8.832 1.00 0.00 H new ATOM 0 HB3 SER A 214 -11.170 0.068 -9.161 1.00 0.00 H new ATOM 0 HG SER A 214 -9.585 -1.152 -7.993 1.00 0.00 H new ATOM 288 N HIS A 215 -12.787 -1.549 -5.616 1.00 0.00 N ATOM 289 CA HIS A 215 -13.299 -2.668 -4.797 1.00 0.00 C ATOM 290 C HIS A 215 -14.567 -2.261 -4.020 1.00 0.00 C ATOM 291 O HIS A 215 -15.370 -3.123 -3.641 1.00 0.00 O ATOM 292 CB HIS A 215 -12.195 -3.173 -3.830 1.00 0.00 C ATOM 293 CG HIS A 215 -12.457 -4.530 -3.219 1.00 0.00 C ATOM 294 ND1 HIS A 215 -12.904 -4.894 -1.996 1.00 0.00 N flip ATOM 295 CD2 HIS A 215 -12.243 -5.712 -3.900 1.00 0.00 C flip ATOM 296 CE1 HIS A 215 -12.943 -6.262 -1.959 1.00 0.00 C flip ATOM 297 NE2 HIS A 215 -12.543 -6.729 -3.121 1.00 0.00 N flip ATOM 0 H HIS A 215 -11.955 -1.100 -5.233 1.00 0.00 H new ATOM 0 HA HIS A 215 -13.574 -3.482 -5.468 1.00 0.00 H new ATOM 0 HB2 HIS A 215 -11.249 -3.210 -4.370 1.00 0.00 H new ATOM 0 HB3 HIS A 215 -12.075 -2.446 -3.027 1.00 0.00 H new ATOM 0 HD2 HIS A 215 -11.885 -5.790 -4.916 1.00 0.00 H new ATOM 0 HE1 HIS A 215 -13.252 -6.859 -1.114 1.00 0.00 H new ATOM 0 HE2 HIS A 215 -12.476 -7.714 -3.376 1.00 0.00 H new ATOM 306 N ILE A 216 -14.740 -0.944 -3.786 1.00 0.00 N ATOM 307 CA ILE A 216 -15.915 -0.404 -3.090 1.00 0.00 C ATOM 308 C ILE A 216 -17.113 -0.329 -4.033 1.00 0.00 C ATOM 309 O ILE A 216 -18.232 -0.684 -3.636 1.00 0.00 O ATOM 310 CB ILE A 216 -15.639 1.001 -2.436 1.00 0.00 C ATOM 311 CG1 ILE A 216 -16.849 1.475 -1.588 1.00 0.00 C ATOM 312 CG2 ILE A 216 -15.254 2.077 -3.467 1.00 0.00 C ATOM 313 CD1 ILE A 216 -17.157 0.574 -0.431 1.00 0.00 C ATOM 0 H ILE A 216 -14.070 -0.232 -4.075 1.00 0.00 H new ATOM 0 HA ILE A 216 -16.144 -1.094 -2.278 1.00 0.00 H new ATOM 0 HB ILE A 216 -14.780 0.864 -1.779 1.00 0.00 H new ATOM 0 HG12 ILE A 216 -16.649 2.479 -1.213 1.00 0.00 H new ATOM 0 HG13 ILE A 216 -17.728 1.543 -2.229 1.00 0.00 H new ATOM 0 HG21 ILE A 216 -15.076 3.023 -2.956 1.00 0.00 H new ATOM 0 HG22 ILE A 216 -14.348 1.771 -3.991 1.00 0.00 H new ATOM 0 HG23 ILE A 216 -16.065 2.199 -4.185 1.00 0.00 H new ATOM 0 HD11 ILE A 216 -18.014 0.966 0.117 1.00 0.00 H new ATOM 0 HD12 ILE A 216 -17.388 -0.425 -0.800 1.00 0.00 H new ATOM 0 HD13 ILE A 216 -16.293 0.525 0.232 1.00 0.00 H new ATOM 325 N ASN A 217 -16.877 0.110 -5.288 1.00 0.00 N ATOM 326 CA ASN A 217 -17.920 0.120 -6.329 1.00 0.00 C ATOM 327 C ASN A 217 -18.440 -1.303 -6.581 1.00 0.00 C ATOM 328 O ASN A 217 -19.652 -1.519 -6.750 1.00 0.00 O ATOM 329 CB ASN A 217 -17.380 0.755 -7.635 1.00 0.00 C ATOM 330 CG ASN A 217 -17.314 2.284 -7.584 1.00 0.00 C ATOM 331 OD1 ASN A 217 -17.231 2.887 -6.513 1.00 0.00 O ATOM 332 ND2 ASN A 217 -17.342 2.916 -8.742 1.00 0.00 N ATOM 0 H ASN A 217 -15.972 0.462 -5.602 1.00 0.00 H new ATOM 0 HA ASN A 217 -18.754 0.728 -5.980 1.00 0.00 H new ATOM 0 HB2 ASN A 217 -16.384 0.362 -7.837 1.00 0.00 H new ATOM 0 HB3 ASN A 217 -18.016 0.453 -8.467 1.00 0.00 H new ATOM 0 HD21 ASN A 217 -17.294 3.935 -8.768 1.00 0.00 H new ATOM 0 HD22 ASN A 217 -17.411 2.386 -9.611 1.00 0.00 H new ATOM 339 N LYS A 218 -17.498 -2.256 -6.561 1.00 0.00 N ATOM 340 CA LYS A 218 -17.795 -3.687 -6.669 1.00 0.00 C ATOM 341 C LYS A 218 -18.626 -4.149 -5.453 1.00 0.00 C ATOM 342 O LYS A 218 -19.629 -4.855 -5.622 1.00 0.00 O ATOM 343 CB LYS A 218 -16.455 -4.493 -6.789 1.00 0.00 C ATOM 344 CG LYS A 218 -16.599 -5.983 -7.218 1.00 0.00 C ATOM 345 CD LYS A 218 -17.072 -6.947 -6.091 1.00 0.00 C ATOM 346 CE LYS A 218 -17.461 -8.341 -6.617 1.00 0.00 C ATOM 347 NZ LYS A 218 -16.307 -9.086 -7.190 1.00 0.00 N ATOM 0 H LYS A 218 -16.503 -2.052 -6.469 1.00 0.00 H new ATOM 0 HA LYS A 218 -18.387 -3.873 -7.565 1.00 0.00 H new ATOM 0 HB2 LYS A 218 -15.812 -3.987 -7.509 1.00 0.00 H new ATOM 0 HB3 LYS A 218 -15.945 -4.459 -5.827 1.00 0.00 H new ATOM 0 HG2 LYS A 218 -17.306 -6.041 -8.046 1.00 0.00 H new ATOM 0 HG3 LYS A 218 -15.638 -6.332 -7.595 1.00 0.00 H new ATOM 0 HD2 LYS A 218 -16.277 -7.052 -5.353 1.00 0.00 H new ATOM 0 HD3 LYS A 218 -17.927 -6.506 -5.578 1.00 0.00 H new ATOM 0 HE2 LYS A 218 -17.895 -8.923 -5.804 1.00 0.00 H new ATOM 0 HE3 LYS A 218 -18.233 -8.234 -7.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 218 -16.627 -10.016 -7.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 218 -15.907 -8.548 -7.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 218 -15.579 -9.215 -6.458 1.00 0.00 H new ATOM 361 N HIS A 219 -18.202 -3.738 -4.235 1.00 0.00 N ATOM 362 CA HIS A 219 -18.815 -4.213 -2.976 1.00 0.00 C ATOM 363 C HIS A 219 -20.262 -3.761 -2.876 1.00 0.00 C ATOM 364 O HIS A 219 -21.127 -4.560 -2.570 1.00 0.00 O ATOM 365 CB HIS A 219 -18.029 -3.728 -1.720 1.00 0.00 C ATOM 366 CG HIS A 219 -17.915 -4.779 -0.635 1.00 0.00 C ATOM 367 ND1 HIS A 219 -18.601 -4.740 0.584 1.00 0.00 N ATOM 368 CD2 HIS A 219 -17.092 -5.855 -0.638 1.00 0.00 C ATOM 369 CE1 HIS A 219 -18.137 -5.789 1.249 1.00 0.00 C ATOM 370 NE2 HIS A 219 -17.238 -6.476 0.556 1.00 0.00 N ATOM 0 H HIS A 219 -17.437 -3.078 -4.099 1.00 0.00 H new ATOM 0 HA HIS A 219 -18.776 -5.302 -2.999 1.00 0.00 H new ATOM 0 HB2 HIS A 219 -17.028 -3.421 -2.024 1.00 0.00 H new ATOM 0 HB3 HIS A 219 -18.522 -2.847 -1.310 1.00 0.00 H new ATOM 0 HD2 HIS A 219 -16.440 -6.161 -1.443 1.00 0.00 H new ATOM 0 HE1 HIS A 219 -18.456 -6.055 2.246 1.00 0.00 H new ATOM 0 HE2 HIS A 219 -16.748 -7.316 0.865 1.00 0.00 H new ATOM 378 N LEU A 220 -20.501 -2.470 -3.145 1.00 0.00 N ATOM 379 CA LEU A 220 -21.830 -1.862 -3.010 1.00 0.00 C ATOM 380 C LEU A 220 -22.794 -2.395 -4.090 1.00 0.00 C ATOM 381 O LEU A 220 -23.999 -2.426 -3.872 1.00 0.00 O ATOM 382 CB LEU A 220 -21.720 -0.302 -2.995 1.00 0.00 C ATOM 383 CG LEU A 220 -21.353 0.440 -4.332 1.00 0.00 C ATOM 384 CD1 LEU A 220 -22.590 0.686 -5.219 1.00 0.00 C ATOM 385 CD2 LEU A 220 -20.590 1.763 -4.062 1.00 0.00 C ATOM 0 H LEU A 220 -19.781 -1.821 -3.461 1.00 0.00 H new ATOM 0 HA LEU A 220 -22.260 -2.153 -2.052 1.00 0.00 H new ATOM 0 HB2 LEU A 220 -22.675 0.094 -2.648 1.00 0.00 H new ATOM 0 HB3 LEU A 220 -20.973 -0.030 -2.250 1.00 0.00 H new ATOM 0 HG LEU A 220 -20.686 -0.223 -4.883 1.00 0.00 H new ATOM 0 HD11 LEU A 220 -22.287 1.201 -6.131 1.00 0.00 H new ATOM 0 HD12 LEU A 220 -23.049 -0.269 -5.476 1.00 0.00 H new ATOM 0 HD13 LEU A 220 -23.310 1.300 -4.678 1.00 0.00 H new ATOM 0 HD21 LEU A 220 -20.354 2.247 -5.010 1.00 0.00 H new ATOM 0 HD22 LEU A 220 -21.213 2.426 -3.461 1.00 0.00 H new ATOM 0 HD23 LEU A 220 -19.666 1.547 -3.525 1.00 0.00 H new ATOM 397 N ASP A 221 -22.222 -2.796 -5.246 1.00 0.00 N ATOM 398 CA ASP A 221 -22.956 -3.426 -6.367 1.00 0.00 C ATOM 399 C ASP A 221 -23.469 -4.825 -5.967 1.00 0.00 C ATOM 400 O ASP A 221 -24.651 -5.155 -6.140 1.00 0.00 O ATOM 401 CB ASP A 221 -22.013 -3.528 -7.596 1.00 0.00 C ATOM 402 CG ASP A 221 -22.704 -4.075 -8.867 1.00 0.00 C ATOM 403 OD1 ASP A 221 -23.326 -3.282 -9.602 1.00 0.00 O ATOM 404 OD2 ASP A 221 -22.638 -5.299 -9.128 1.00 0.00 O ATOM 0 H ASP A 221 -21.224 -2.690 -5.430 1.00 0.00 H new ATOM 0 HA ASP A 221 -23.821 -2.812 -6.619 1.00 0.00 H new ATOM 0 HB2 ASP A 221 -21.604 -2.541 -7.812 1.00 0.00 H new ATOM 0 HB3 ASP A 221 -21.172 -4.174 -7.344 1.00 0.00 H new ATOM 409 N SER A 222 -22.545 -5.636 -5.431 1.00 0.00 N ATOM 410 CA SER A 222 -22.831 -6.991 -4.920 1.00 0.00 C ATOM 411 C SER A 222 -23.738 -6.922 -3.671 1.00 0.00 C ATOM 412 O SER A 222 -24.566 -7.804 -3.432 1.00 0.00 O ATOM 413 CB SER A 222 -21.490 -7.687 -4.586 1.00 0.00 C ATOM 414 OG SER A 222 -21.675 -9.008 -4.096 1.00 0.00 O ATOM 0 H SER A 222 -21.565 -5.369 -5.338 1.00 0.00 H new ATOM 0 HA SER A 222 -23.361 -7.565 -5.680 1.00 0.00 H new ATOM 0 HB2 SER A 222 -20.867 -7.717 -5.480 1.00 0.00 H new ATOM 0 HB3 SER A 222 -20.953 -7.098 -3.843 1.00 0.00 H new ATOM 0 HG SER A 222 -20.803 -9.409 -3.900 1.00 0.00 H new ATOM 420 N CYS A 223 -23.577 -5.834 -2.903 1.00 0.00 N ATOM 421 CA CYS A 223 -24.343 -5.568 -1.676 1.00 0.00 C ATOM 422 C CYS A 223 -25.748 -5.026 -2.006 1.00 0.00 C ATOM 423 O CYS A 223 -26.684 -5.188 -1.215 1.00 0.00 O ATOM 424 CB CYS A 223 -23.565 -4.590 -0.779 1.00 0.00 C ATOM 425 SG CYS A 223 -22.142 -5.338 0.087 1.00 0.00 S ATOM 0 H CYS A 223 -22.900 -5.103 -3.120 1.00 0.00 H new ATOM 0 HA CYS A 223 -24.477 -6.505 -1.135 1.00 0.00 H new ATOM 0 HB2 CYS A 223 -23.209 -3.760 -1.389 1.00 0.00 H new ATOM 0 HB3 CYS A 223 -24.247 -4.172 -0.039 1.00 0.00 H new ATOM 0 HG CYS A 223 -21.097 -5.302 -0.685 1.00 0.00 H new ATOM 430 N LEU A 224 -25.877 -4.376 -3.182 1.00 0.00 N ATOM 431 CA LEU A 224 -27.178 -3.939 -3.736 1.00 0.00 C ATOM 432 C LEU A 224 -27.990 -5.173 -4.167 1.00 0.00 C ATOM 433 O LEU A 224 -29.225 -5.170 -4.143 1.00 0.00 O ATOM 434 CB LEU A 224 -26.924 -2.950 -4.920 1.00 0.00 C ATOM 435 CG LEU A 224 -28.163 -2.235 -5.587 1.00 0.00 C ATOM 436 CD1 LEU A 224 -27.756 -0.860 -6.171 1.00 0.00 C ATOM 437 CD2 LEU A 224 -28.819 -3.104 -6.694 1.00 0.00 C ATOM 0 H LEU A 224 -25.082 -4.139 -3.775 1.00 0.00 H new ATOM 0 HA LEU A 224 -27.762 -3.411 -2.982 1.00 0.00 H new ATOM 0 HB2 LEU A 224 -26.247 -2.174 -4.563 1.00 0.00 H new ATOM 0 HB3 LEU A 224 -26.398 -3.498 -5.702 1.00 0.00 H new ATOM 0 HG LEU A 224 -28.901 -2.088 -4.799 1.00 0.00 H new ATOM 0 HD11 LEU A 224 -28.626 -0.386 -6.625 1.00 0.00 H new ATOM 0 HD12 LEU A 224 -27.372 -0.225 -5.373 1.00 0.00 H new ATOM 0 HD13 LEU A 224 -26.983 -1.000 -6.927 1.00 0.00 H new ATOM 0 HD21 LEU A 224 -29.666 -2.569 -7.122 1.00 0.00 H new ATOM 0 HD22 LEU A 224 -28.088 -3.311 -7.476 1.00 0.00 H new ATOM 0 HD23 LEU A 224 -29.164 -4.044 -6.262 1.00 0.00 H new