USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 224 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 57 THR OG1 : rot -131:sc= -0.0137 USER MOD Set 1.2: A 59 THR OG1 : rot 180:sc= 0.0666 USER MOD Set 2.1: A 12 SER OG : rot 180:sc= 0.604 USER MOD Set 2.2: A 15 GLN : amide:sc= -0.828 K(o=-0.22,f=0.4) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 77:sc= 0.884 USER MOD Single : A 23 SER OG : rot 100:sc= 1.23 USER MOD Single : A 25 THR OG1 : rot -54:sc= 1.19 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 CYS SG : rot 13:sc= 0.267 USER MOD Single : A 48 ASN : amide:sc= -1.74! K(o=-1.7!,f=0.26) USER MOD Single : A 50 TYR OH : rot 180:sc=-0.00431 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 159:sc= 1.26 (180deg=1.08) USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 12 16.817 -0.895 -1.385 1.00 0.00 N ATOM 110 CA SER A 12 16.684 -1.559 -0.099 1.00 0.00 C ATOM 111 C SER A 12 15.482 -2.503 -0.143 1.00 0.00 C ATOM 112 O SER A 12 14.724 -2.468 -1.109 1.00 0.00 O ATOM 113 CB SER A 12 16.538 -0.492 0.990 1.00 0.00 C ATOM 114 OG SER A 12 15.179 -0.234 1.276 1.00 0.00 O ATOM 0 HA SER A 12 17.566 -2.158 0.127 1.00 0.00 H new ATOM 0 HB2 SER A 12 17.046 -0.822 1.896 1.00 0.00 H new ATOM 0 HB3 SER A 12 17.025 0.428 0.668 1.00 0.00 H new ATOM 0 HG SER A 12 15.116 0.450 1.975 1.00 0.00 H new ATOM 120 N PRO A 13 15.279 -3.349 0.874 1.00 0.00 N ATOM 121 CA PRO A 13 14.194 -4.319 0.890 1.00 0.00 C ATOM 122 C PRO A 13 12.865 -3.609 1.056 1.00 0.00 C ATOM 123 O PRO A 13 11.829 -4.085 0.597 1.00 0.00 O ATOM 124 CB PRO A 13 14.471 -5.176 2.122 1.00 0.00 C ATOM 125 CG PRO A 13 15.133 -4.170 3.068 1.00 0.00 C ATOM 126 CD PRO A 13 16.046 -3.421 2.102 1.00 0.00 C ATOM 0 HA PRO A 13 14.143 -4.901 -0.030 1.00 0.00 H new ATOM 0 HB2 PRO A 13 13.556 -5.592 2.544 1.00 0.00 H new ATOM 0 HB3 PRO A 13 15.128 -6.016 1.895 1.00 0.00 H new ATOM 0 HG2 PRO A 13 14.406 -3.511 3.544 1.00 0.00 H new ATOM 0 HG3 PRO A 13 15.690 -4.660 3.867 1.00 0.00 H new ATOM 0 HD2 PRO A 13 16.293 -2.428 2.476 1.00 0.00 H new ATOM 0 HD3 PRO A 13 16.988 -3.949 1.953 1.00 0.00 H new ATOM 134 N GLU A 14 12.908 -2.459 1.727 1.00 0.00 N ATOM 135 CA GLU A 14 11.749 -1.620 1.912 1.00 0.00 C ATOM 136 C GLU A 14 11.489 -0.867 0.611 1.00 0.00 C ATOM 137 O GLU A 14 10.338 -0.598 0.278 1.00 0.00 O ATOM 138 CB GLU A 14 12.027 -0.660 3.067 1.00 0.00 C ATOM 139 CG GLU A 14 12.059 -1.390 4.408 1.00 0.00 C ATOM 140 CD GLU A 14 12.430 -0.442 5.546 1.00 0.00 C ATOM 141 OE1 GLU A 14 11.672 0.530 5.767 1.00 0.00 O ATOM 142 OE2 GLU A 14 13.472 -0.696 6.191 1.00 0.00 O ATOM 0 H GLU A 14 13.757 -2.091 2.156 1.00 0.00 H new ATOM 0 HA GLU A 14 10.864 -2.207 2.156 1.00 0.00 H new ATOM 0 HB2 GLU A 14 12.980 -0.158 2.902 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.259 0.113 3.091 1.00 0.00 H new ATOM 0 HG2 GLU A 14 11.084 -1.835 4.606 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.779 -2.207 4.363 1.00 0.00 H new ATOM 149 N GLN A 15 12.549 -0.532 -0.128 1.00 0.00 N ATOM 150 CA GLN A 15 12.429 0.198 -1.382 1.00 0.00 C ATOM 151 C GLN A 15 11.798 -0.667 -2.455 1.00 0.00 C ATOM 152 O GLN A 15 11.150 -0.166 -3.372 1.00 0.00 O ATOM 153 CB GLN A 15 13.826 0.646 -1.818 1.00 0.00 C ATOM 154 CG GLN A 15 13.836 2.163 -1.987 1.00 0.00 C ATOM 155 CD GLN A 15 13.331 2.812 -0.706 1.00 0.00 C ATOM 156 OE1 GLN A 15 12.576 3.779 -0.741 1.00 0.00 O ATOM 157 NE2 GLN A 15 13.749 2.271 0.434 1.00 0.00 N ATOM 0 H GLN A 15 13.509 -0.760 0.129 1.00 0.00 H new ATOM 0 HA GLN A 15 11.785 1.065 -1.236 1.00 0.00 H new ATOM 0 HB2 GLN A 15 14.566 0.346 -1.076 1.00 0.00 H new ATOM 0 HB3 GLN A 15 14.100 0.162 -2.755 1.00 0.00 H new ATOM 0 HG2 GLN A 15 14.845 2.509 -2.211 1.00 0.00 H new ATOM 0 HG3 GLN A 15 13.206 2.451 -2.828 1.00 0.00 H new ATOM 0 HE21 GLN A 15 14.377 1.467 0.417 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.442 2.660 1.326 1.00 0.00 H new ATOM 166 N GLU A 16 11.987 -1.978 -2.337 1.00 0.00 N ATOM 167 CA GLU A 16 11.425 -2.906 -3.306 1.00 0.00 C ATOM 168 C GLU A 16 9.918 -3.051 -3.123 1.00 0.00 C ATOM 169 O GLU A 16 9.234 -3.570 -4.005 1.00 0.00 O ATOM 170 CB GLU A 16 12.107 -4.273 -3.195 1.00 0.00 C ATOM 171 CG GLU A 16 13.519 -4.193 -3.765 1.00 0.00 C ATOM 172 CD GLU A 16 14.167 -5.573 -3.831 1.00 0.00 C ATOM 173 OE1 GLU A 16 14.689 -6.021 -2.784 1.00 0.00 O ATOM 174 OE2 GLU A 16 14.139 -6.171 -4.929 1.00 0.00 O ATOM 0 H GLU A 16 12.520 -2.416 -1.586 1.00 0.00 H new ATOM 0 HA GLU A 16 11.607 -2.501 -4.301 1.00 0.00 H new ATOM 0 HB2 GLU A 16 12.143 -4.588 -2.152 1.00 0.00 H new ATOM 0 HB3 GLU A 16 11.529 -5.023 -3.735 1.00 0.00 H new ATOM 0 HG2 GLU A 16 13.487 -3.755 -4.763 1.00 0.00 H new ATOM 0 HG3 GLU A 16 14.127 -3.532 -3.147 1.00 0.00 H new ATOM 181 N ALA A 17 9.399 -2.588 -1.985 1.00 0.00 N ATOM 182 CA ALA A 17 7.968 -2.577 -1.726 1.00 0.00 C ATOM 183 C ALA A 17 7.412 -1.153 -1.735 1.00 0.00 C ATOM 184 O ALA A 17 6.235 -0.952 -2.031 1.00 0.00 O ATOM 185 CB ALA A 17 7.712 -3.264 -0.387 1.00 0.00 C ATOM 0 H ALA A 17 9.962 -2.212 -1.222 1.00 0.00 H new ATOM 0 HA ALA A 17 7.451 -3.119 -2.518 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.642 -3.265 -0.177 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.074 -4.291 -0.430 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.237 -2.727 0.403 1.00 0.00 H new ATOM 191 N ILE A 18 8.245 -0.160 -1.415 1.00 0.00 N ATOM 192 CA ILE A 18 7.813 1.229 -1.336 1.00 0.00 C ATOM 193 C ILE A 18 7.759 1.867 -2.722 1.00 0.00 C ATOM 194 O ILE A 18 6.914 2.728 -2.961 1.00 0.00 O ATOM 195 CB ILE A 18 8.745 1.995 -0.391 1.00 0.00 C ATOM 196 CG1 ILE A 18 8.458 1.572 1.056 1.00 0.00 C ATOM 197 CG2 ILE A 18 8.567 3.509 -0.542 1.00 0.00 C ATOM 198 CD1 ILE A 18 9.559 2.038 2.010 1.00 0.00 C ATOM 0 H ILE A 18 9.233 -0.300 -1.205 1.00 0.00 H new ATOM 0 HA ILE A 18 6.801 1.271 -0.934 1.00 0.00 H new ATOM 0 HB ILE A 18 9.776 1.754 -0.649 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.501 1.987 1.374 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.367 0.487 1.107 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.242 4.025 0.141 1.00 0.00 H new ATOM 0 HG22 ILE A 18 8.795 3.802 -1.567 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.537 3.779 -0.308 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.320 1.720 3.025 1.00 0.00 H new ATOM 0 HD12 ILE A 18 10.511 1.602 1.708 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.632 3.125 1.979 1.00 0.00 H new ATOM 210 N GLU A 19 8.634 1.470 -3.651 1.00 0.00 N ATOM 211 CA GLU A 19 8.605 2.084 -4.972 1.00 0.00 C ATOM 212 C GLU A 19 7.363 1.639 -5.740 1.00 0.00 C ATOM 213 O GLU A 19 6.852 2.399 -6.559 1.00 0.00 O ATOM 214 CB GLU A 19 9.882 1.750 -5.749 1.00 0.00 C ATOM 215 CG GLU A 19 11.070 2.539 -5.191 1.00 0.00 C ATOM 216 CD GLU A 19 12.317 2.353 -6.055 1.00 0.00 C ATOM 217 OE1 GLU A 19 12.302 2.852 -7.202 1.00 0.00 O ATOM 218 OE2 GLU A 19 13.276 1.717 -5.567 1.00 0.00 O ATOM 0 H GLU A 19 9.346 0.752 -3.517 1.00 0.00 H new ATOM 0 HA GLU A 19 8.558 3.166 -4.851 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.085 0.681 -5.685 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.745 1.985 -6.804 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.815 3.597 -5.141 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.279 2.213 -4.172 1.00 0.00 H new ATOM 225 N SER A 20 6.870 0.425 -5.483 1.00 0.00 N ATOM 226 CA SER A 20 5.685 -0.097 -6.142 1.00 0.00 C ATOM 227 C SER A 20 4.412 0.436 -5.496 1.00 0.00 C ATOM 228 O SER A 20 3.361 0.456 -6.130 1.00 0.00 O ATOM 229 CB SER A 20 5.725 -1.619 -6.040 1.00 0.00 C ATOM 230 OG SER A 20 6.849 -2.121 -6.735 1.00 0.00 O ATOM 0 H SER A 20 7.286 -0.219 -4.811 1.00 0.00 H new ATOM 0 HA SER A 20 5.678 0.221 -7.184 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.770 -1.920 -4.993 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.811 -2.044 -6.455 1.00 0.00 H new ATOM 0 HG SER A 20 6.868 -3.098 -6.663 1.00 0.00 H new ATOM 236 N PHE A 21 4.498 0.874 -4.237 1.00 0.00 N ATOM 237 CA PHE A 21 3.368 1.451 -3.526 1.00 0.00 C ATOM 238 C PHE A 21 3.101 2.852 -4.062 1.00 0.00 C ATOM 239 O PHE A 21 1.960 3.218 -4.327 1.00 0.00 O ATOM 240 CB PHE A 21 3.723 1.517 -2.040 1.00 0.00 C ATOM 241 CG PHE A 21 2.574 1.852 -1.111 1.00 0.00 C ATOM 242 CD1 PHE A 21 2.064 3.157 -1.055 1.00 0.00 C ATOM 243 CD2 PHE A 21 2.017 0.858 -0.290 1.00 0.00 C ATOM 244 CE1 PHE A 21 0.974 3.455 -0.223 1.00 0.00 C ATOM 245 CE2 PHE A 21 0.928 1.155 0.541 1.00 0.00 C ATOM 246 CZ PHE A 21 0.403 2.449 0.568 1.00 0.00 C ATOM 0 H PHE A 21 5.356 0.836 -3.687 1.00 0.00 H new ATOM 0 HA PHE A 21 2.474 0.844 -3.667 1.00 0.00 H new ATOM 0 HB2 PHE A 21 4.141 0.556 -1.741 1.00 0.00 H new ATOM 0 HB3 PHE A 21 4.507 2.262 -1.904 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.512 3.936 -1.655 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.430 -0.140 -0.299 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.576 4.458 -0.192 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.495 0.383 1.160 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.444 2.674 1.199 1.00 0.00 H new ATOM 256 N THR A 22 4.178 3.627 -4.221 1.00 0.00 N ATOM 257 CA THR A 22 4.124 4.991 -4.739 1.00 0.00 C ATOM 258 C THR A 22 3.907 4.986 -6.252 1.00 0.00 C ATOM 259 O THR A 22 3.706 6.041 -6.855 1.00 0.00 O ATOM 260 CB THR A 22 5.434 5.717 -4.432 1.00 0.00 C ATOM 261 OG1 THR A 22 5.990 5.275 -3.210 1.00 0.00 O ATOM 262 CG2 THR A 22 5.209 7.219 -4.299 1.00 0.00 C ATOM 0 H THR A 22 5.122 3.318 -3.990 1.00 0.00 H new ATOM 0 HA THR A 22 3.291 5.504 -4.258 1.00 0.00 H new ATOM 0 HB THR A 22 6.108 5.499 -5.260 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.411 4.399 -3.340 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.157 7.711 -4.081 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.804 7.610 -5.232 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.505 7.411 -3.489 1.00 0.00 H new ATOM 270 N SER A 23 3.949 3.806 -6.874 1.00 0.00 N ATOM 271 CA SER A 23 3.688 3.679 -8.299 1.00 0.00 C ATOM 272 C SER A 23 2.203 3.464 -8.564 1.00 0.00 C ATOM 273 O SER A 23 1.734 3.658 -9.685 1.00 0.00 O ATOM 274 CB SER A 23 4.457 2.498 -8.868 1.00 0.00 C ATOM 275 OG SER A 23 5.842 2.773 -8.897 1.00 0.00 O ATOM 0 H SER A 23 4.163 2.925 -6.406 1.00 0.00 H new ATOM 0 HA SER A 23 4.010 4.603 -8.779 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.270 1.610 -8.264 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.103 2.278 -9.875 1.00 0.00 H new ATOM 0 HG SER A 23 6.277 2.342 -8.132 1.00 0.00 H new ATOM 281 N LEU A 24 1.465 3.058 -7.527 1.00 0.00 N ATOM 282 CA LEU A 24 0.050 2.749 -7.622 1.00 0.00 C ATOM 283 C LEU A 24 -0.777 3.719 -6.782 1.00 0.00 C ATOM 284 O LEU A 24 -1.990 3.810 -6.959 1.00 0.00 O ATOM 285 CB LEU A 24 -0.160 1.309 -7.165 1.00 0.00 C ATOM 286 CG LEU A 24 0.470 0.297 -8.130 1.00 0.00 C ATOM 287 CD1 LEU A 24 0.339 -1.110 -7.555 1.00 0.00 C ATOM 288 CD2 LEU A 24 -0.220 0.328 -9.492 1.00 0.00 C ATOM 0 H LEU A 24 1.846 2.936 -6.589 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.283 2.857 -8.654 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.271 1.178 -6.172 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.228 1.109 -7.078 1.00 0.00 H new ATOM 0 HG LEU A 24 1.519 0.565 -8.256 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.787 -1.827 -8.243 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.851 -1.159 -6.594 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.715 -1.350 -7.417 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.249 -0.400 -10.154 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.275 0.082 -9.371 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.127 1.324 -9.924 1.00 0.00 H new ATOM 300 N THR A 25 -0.120 4.442 -5.873 1.00 0.00 N ATOM 301 CA THR A 25 -0.732 5.517 -5.113 1.00 0.00 C ATOM 302 C THR A 25 0.159 6.745 -5.241 1.00 0.00 C ATOM 303 O THR A 25 1.356 6.613 -5.490 1.00 0.00 O ATOM 304 CB THR A 25 -0.928 5.132 -3.643 1.00 0.00 C ATOM 305 OG1 THR A 25 0.321 4.963 -3.019 1.00 0.00 O ATOM 306 CG2 THR A 25 -1.742 3.849 -3.502 1.00 0.00 C ATOM 0 H THR A 25 0.863 4.290 -5.646 1.00 0.00 H new ATOM 0 HA THR A 25 -1.725 5.726 -5.511 1.00 0.00 H new ATOM 0 HB THR A 25 -1.478 5.940 -3.161 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.860 4.327 -3.534 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.860 3.607 -2.446 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.724 3.989 -3.954 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.224 3.032 -4.005 1.00 0.00 H new ATOM 314 N LYS A 26 -0.404 7.942 -5.078 1.00 0.00 N ATOM 315 CA LYS A 26 0.329 9.182 -5.305 1.00 0.00 C ATOM 316 C LYS A 26 0.674 9.885 -3.994 1.00 0.00 C ATOM 317 O LYS A 26 0.865 11.099 -3.967 1.00 0.00 O ATOM 318 CB LYS A 26 -0.416 10.074 -6.306 1.00 0.00 C ATOM 319 CG LYS A 26 -0.635 9.356 -7.645 1.00 0.00 C ATOM 320 CD LYS A 26 0.661 8.814 -8.258 1.00 0.00 C ATOM 321 CE LYS A 26 1.679 9.935 -8.469 1.00 0.00 C ATOM 322 NZ LYS A 26 2.927 9.414 -9.058 1.00 0.00 N ATOM 0 H LYS A 26 -1.372 8.077 -4.787 1.00 0.00 H new ATOM 0 HA LYS A 26 1.289 8.941 -5.760 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.379 10.367 -5.887 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.152 10.990 -6.472 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.332 8.531 -7.498 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.101 10.046 -8.348 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.085 8.051 -7.605 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.443 8.332 -9.211 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.255 10.697 -9.123 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.896 10.417 -7.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.601 10.195 -9.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.341 8.704 -8.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.720 8.975 -9.978 1.00 0.00 H new ATOM 336 N CYS A 27 0.753 9.116 -2.905 1.00 0.00 N ATOM 337 CA CYS A 27 1.188 9.628 -1.618 1.00 0.00 C ATOM 338 C CYS A 27 2.714 9.655 -1.583 1.00 0.00 C ATOM 339 O CYS A 27 3.373 9.389 -2.589 1.00 0.00 O ATOM 340 CB CYS A 27 0.608 8.748 -0.510 1.00 0.00 C ATOM 341 SG CYS A 27 0.741 9.579 1.093 1.00 0.00 S ATOM 0 H CYS A 27 0.516 8.124 -2.898 1.00 0.00 H new ATOM 0 HA CYS A 27 0.830 10.646 -1.463 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.437 8.524 -0.725 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.138 7.796 -0.478 1.00 0.00 H new ATOM 0 HG CYS A 27 1.043 10.830 0.910 1.00 0.00 H new ATOM 347 N ASP A 28 3.287 9.972 -0.426 1.00 0.00 N ATOM 348 CA ASP A 28 4.722 10.009 -0.246 1.00 0.00 C ATOM 349 C ASP A 28 5.260 8.603 0.024 1.00 0.00 C ATOM 350 O ASP A 28 4.548 7.772 0.586 1.00 0.00 O ATOM 351 CB ASP A 28 5.038 10.936 0.917 1.00 0.00 C ATOM 352 CG ASP A 28 4.645 12.376 0.603 1.00 0.00 C ATOM 353 OD1 ASP A 28 5.372 13.014 -0.190 1.00 0.00 O ATOM 354 OD2 ASP A 28 3.620 12.829 1.160 1.00 0.00 O ATOM 0 H ASP A 28 2.760 10.211 0.414 1.00 0.00 H new ATOM 0 HA ASP A 28 5.201 10.381 -1.152 1.00 0.00 H new ATOM 0 HB2 ASP A 28 4.508 10.599 1.808 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.103 10.889 1.143 1.00 0.00 H new ATOM 672 N ALA A 46 -1.264 -4.236 1.576 1.00 0.00 N ATOM 673 CA ALA A 46 -0.996 -2.906 2.098 1.00 0.00 C ATOM 674 C ALA A 46 -1.699 -1.820 1.289 1.00 0.00 C ATOM 675 O ALA A 46 -2.004 -0.757 1.822 1.00 0.00 O ATOM 676 CB ALA A 46 0.508 -2.682 2.059 1.00 0.00 C ATOM 0 HA ALA A 46 -1.379 -2.844 3.117 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.738 -1.689 2.446 1.00 0.00 H new ATOM 0 HB2 ALA A 46 1.004 -3.434 2.672 1.00 0.00 H new ATOM 0 HB3 ALA A 46 0.861 -2.761 1.031 1.00 0.00 H new ATOM 682 N LEU A 47 -1.959 -2.072 0.003 1.00 0.00 N ATOM 683 CA LEU A 47 -2.663 -1.098 -0.815 1.00 0.00 C ATOM 684 C LEU A 47 -4.128 -1.047 -0.393 1.00 0.00 C ATOM 685 O LEU A 47 -4.739 0.013 -0.420 1.00 0.00 O ATOM 686 CB LEU A 47 -2.531 -1.482 -2.292 1.00 0.00 C ATOM 687 CG LEU A 47 -1.121 -1.250 -2.836 1.00 0.00 C ATOM 688 CD1 LEU A 47 -1.062 -1.744 -4.279 1.00 0.00 C ATOM 689 CD2 LEU A 47 -0.741 0.229 -2.816 1.00 0.00 C ATOM 0 H LEU A 47 -1.695 -2.930 -0.482 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.228 -0.108 -0.676 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.796 -2.532 -2.416 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.243 -0.902 -2.879 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.422 -1.793 -2.201 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -0.060 -1.584 -4.678 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.299 -2.808 -4.309 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.785 -1.194 -4.882 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.268 0.351 -3.210 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.442 0.793 -3.431 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -0.777 0.600 -1.792 1.00 0.00 H new ATOM 701 N ASN A 48 -4.690 -2.196 -0.002 1.00 0.00 N ATOM 702 CA ASN A 48 -6.076 -2.271 0.438 1.00 0.00 C ATOM 703 C ASN A 48 -6.238 -1.496 1.738 1.00 0.00 C ATOM 704 O ASN A 48 -7.281 -0.894 1.977 1.00 0.00 O ATOM 705 CB ASN A 48 -6.463 -3.734 0.653 1.00 0.00 C ATOM 706 CG ASN A 48 -5.921 -4.605 -0.462 1.00 0.00 C ATOM 707 OD1 ASN A 48 -6.587 -4.868 -1.461 1.00 0.00 O ATOM 708 ND2 ASN A 48 -4.683 -5.049 -0.276 1.00 0.00 N ATOM 0 H ASN A 48 -4.197 -3.089 0.016 1.00 0.00 H new ATOM 0 HA ASN A 48 -6.726 -1.836 -0.322 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -6.076 -4.080 1.611 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -7.548 -3.825 0.696 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -4.241 -5.638 -0.982 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -4.174 -4.801 0.572 1.00 0.00 H new ATOM 715 N ASP A 49 -5.197 -1.520 2.575 1.00 0.00 N ATOM 716 CA ASP A 49 -5.196 -0.802 3.840 1.00 0.00 C ATOM 717 C ASP A 49 -5.236 0.702 3.590 1.00 0.00 C ATOM 718 O ASP A 49 -5.798 1.460 4.378 1.00 0.00 O ATOM 719 CB ASP A 49 -3.925 -1.194 4.600 1.00 0.00 C ATOM 720 CG ASP A 49 -3.960 -0.812 6.079 1.00 0.00 C ATOM 721 OD1 ASP A 49 -5.075 -0.594 6.604 1.00 0.00 O ATOM 722 OD2 ASP A 49 -2.862 -0.744 6.675 1.00 0.00 O ATOM 0 H ASP A 49 -4.337 -2.037 2.390 1.00 0.00 H new ATOM 0 HA ASP A 49 -6.076 -1.061 4.429 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -3.777 -2.270 4.514 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -3.067 -0.715 4.129 1.00 0.00 H new ATOM 727 N TYR A 50 -4.639 1.136 2.476 1.00 0.00 N ATOM 728 CA TYR A 50 -4.670 2.529 2.061 1.00 0.00 C ATOM 729 C TYR A 50 -5.996 2.841 1.368 1.00 0.00 C ATOM 730 O TYR A 50 -6.501 3.958 1.450 1.00 0.00 O ATOM 731 CB TYR A 50 -3.480 2.779 1.137 1.00 0.00 C ATOM 732 CG TYR A 50 -3.335 4.210 0.675 1.00 0.00 C ATOM 733 CD1 TYR A 50 -2.595 5.128 1.435 1.00 0.00 C ATOM 734 CD2 TYR A 50 -3.942 4.619 -0.521 1.00 0.00 C ATOM 735 CE1 TYR A 50 -2.463 6.456 1.002 1.00 0.00 C ATOM 736 CE2 TYR A 50 -3.817 5.944 -0.961 1.00 0.00 C ATOM 737 CZ TYR A 50 -3.079 6.871 -0.195 1.00 0.00 C ATOM 738 OH TYR A 50 -2.959 8.162 -0.613 1.00 0.00 O ATOM 0 H TYR A 50 -4.123 0.527 1.841 1.00 0.00 H new ATOM 0 HA TYR A 50 -4.595 3.189 2.925 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -2.567 2.483 1.653 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.574 2.136 0.262 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -2.126 4.812 2.355 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -4.509 3.910 -1.106 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -1.889 7.160 1.586 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.284 6.254 -1.884 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.443 8.279 -1.457 1.00 0.00 H new ATOM 748 N TYR A 51 -6.566 1.848 0.686 1.00 0.00 N ATOM 749 CA TYR A 51 -7.860 1.972 0.026 1.00 0.00 C ATOM 750 C TYR A 51 -9.010 1.833 1.026 1.00 0.00 C ATOM 751 O TYR A 51 -10.176 1.920 0.641 1.00 0.00 O ATOM 752 CB TYR A 51 -7.976 0.936 -1.093 1.00 0.00 C ATOM 753 CG TYR A 51 -6.907 1.054 -2.154 1.00 0.00 C ATOM 754 CD1 TYR A 51 -6.433 2.321 -2.527 1.00 0.00 C ATOM 755 CD2 TYR A 51 -6.386 -0.099 -2.761 1.00 0.00 C ATOM 756 CE1 TYR A 51 -5.438 2.441 -3.502 1.00 0.00 C ATOM 757 CE2 TYR A 51 -5.386 0.013 -3.740 1.00 0.00 C ATOM 758 CZ TYR A 51 -4.910 1.285 -4.116 1.00 0.00 C ATOM 759 OH TYR A 51 -3.942 1.401 -5.068 1.00 0.00 O ATOM 0 H TYR A 51 -6.137 0.929 0.577 1.00 0.00 H new ATOM 0 HA TYR A 51 -7.930 2.968 -0.411 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -7.931 -0.062 -0.656 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -8.954 1.034 -1.565 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -6.838 3.206 -2.059 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -6.755 -1.073 -2.475 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.074 3.418 -3.785 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -4.982 -0.874 -4.204 1.00 0.00 H new ATOM 0 HH TYR A 51 -3.689 0.510 -5.387 1.00 0.00 H new ATOM 769 N ASP A 52 -8.689 1.618 2.303 1.00 0.00 N ATOM 770 CA ASP A 52 -9.670 1.544 3.368 1.00 0.00 C ATOM 771 C ASP A 52 -9.663 2.819 4.203 1.00 0.00 C ATOM 772 O ASP A 52 -10.693 3.214 4.743 1.00 0.00 O ATOM 773 CB ASP A 52 -9.305 0.374 4.281 1.00 0.00 C ATOM 774 CG ASP A 52 -9.629 -0.992 3.677 1.00 0.00 C ATOM 775 OD1 ASP A 52 -10.474 -1.048 2.756 1.00 0.00 O ATOM 776 OD2 ASP A 52 -9.026 -1.983 4.147 1.00 0.00 O ATOM 0 H ASP A 52 -7.729 1.490 2.622 1.00 0.00 H new ATOM 0 HA ASP A 52 -10.658 1.413 2.927 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -8.240 0.419 4.508 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -9.838 0.481 5.226 1.00 0.00 H new ATOM 781 N LYS A 53 -8.492 3.458 4.312 1.00 0.00 N ATOM 782 CA LYS A 53 -8.289 4.561 5.240 1.00 0.00 C ATOM 783 C LYS A 53 -7.901 5.881 4.568 1.00 0.00 C ATOM 784 O LYS A 53 -7.903 6.914 5.230 1.00 0.00 O ATOM 785 CB LYS A 53 -7.225 4.119 6.238 1.00 0.00 C ATOM 786 CG LYS A 53 -7.700 2.895 7.021 1.00 0.00 C ATOM 787 CD LYS A 53 -6.596 2.478 7.986 1.00 0.00 C ATOM 788 CE LYS A 53 -7.038 1.300 8.859 1.00 0.00 C ATOM 789 NZ LYS A 53 -7.298 0.097 8.049 1.00 0.00 N ATOM 0 H LYS A 53 -7.667 3.222 3.760 1.00 0.00 H new ATOM 0 HA LYS A 53 -9.237 4.778 5.732 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -6.300 3.885 5.712 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -7.003 4.934 6.926 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -8.614 3.127 7.568 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -7.936 2.078 6.339 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -5.703 2.203 7.424 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -6.326 3.322 8.620 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -6.266 1.083 9.598 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -7.939 1.571 9.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -7.244 -0.747 8.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -8.246 0.161 7.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -6.587 0.027 7.293 1.00 0.00 H new ATOM 803 N GLU A 54 -7.570 5.863 3.274 1.00 0.00 N ATOM 804 CA GLU A 54 -7.150 7.058 2.547 1.00 0.00 C ATOM 805 C GLU A 54 -7.808 7.136 1.168 1.00 0.00 C ATOM 806 O GLU A 54 -7.410 7.958 0.342 1.00 0.00 O ATOM 807 CB GLU A 54 -5.628 7.071 2.387 1.00 0.00 C ATOM 808 CG GLU A 54 -4.896 7.113 3.730 1.00 0.00 C ATOM 809 CD GLU A 54 -5.171 8.407 4.501 1.00 0.00 C ATOM 810 OE1 GLU A 54 -5.471 9.434 3.848 1.00 0.00 O ATOM 811 OE2 GLU A 54 -5.080 8.369 5.750 1.00 0.00 O ATOM 0 H GLU A 54 -7.587 5.018 2.703 1.00 0.00 H new ATOM 0 HA GLU A 54 -7.466 7.925 3.127 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -5.317 6.184 1.835 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -5.336 7.936 1.791 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -5.203 6.260 4.335 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -3.824 7.015 3.560 1.00 0.00 H new ATOM 818 N ILE A 55 -8.808 6.291 0.908 1.00 0.00 N ATOM 819 CA ILE A 55 -9.460 6.245 -0.390 1.00 0.00 C ATOM 820 C ILE A 55 -10.256 7.528 -0.645 1.00 0.00 C ATOM 821 O ILE A 55 -10.738 8.163 0.292 1.00 0.00 O ATOM 822 CB ILE A 55 -10.331 4.989 -0.483 1.00 0.00 C ATOM 823 CG1 ILE A 55 -10.883 4.844 -1.907 1.00 0.00 C ATOM 824 CG2 ILE A 55 -11.464 5.023 0.545 1.00 0.00 C ATOM 825 CD1 ILE A 55 -11.581 3.502 -2.116 1.00 0.00 C ATOM 0 H ILE A 55 -9.181 5.628 1.588 1.00 0.00 H new ATOM 0 HA ILE A 55 -8.706 6.187 -1.175 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.714 4.120 -0.256 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -11.585 5.653 -2.108 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -10.068 4.944 -2.624 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -12.065 4.118 0.454 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -11.043 5.080 1.549 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -12.092 5.895 0.365 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.956 3.442 -3.138 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -10.872 2.692 -1.942 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -12.413 3.412 -1.418 1.00 0.00 H new ATOM 837 N GLY A 56 -10.393 7.906 -1.919 1.00 0.00 N ATOM 838 CA GLY A 56 -11.166 9.062 -2.333 1.00 0.00 C ATOM 839 C GLY A 56 -12.635 8.689 -2.506 1.00 0.00 C ATOM 840 O GLY A 56 -13.243 8.080 -1.625 1.00 0.00 O ATOM 0 H GLY A 56 -9.961 7.406 -2.696 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -11.071 9.855 -1.591 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -10.771 9.454 -3.270 1.00 0.00 H new ATOM 844 N THR A 57 -13.202 9.058 -3.654 1.00 0.00 N ATOM 845 CA THR A 57 -14.596 8.785 -3.983 1.00 0.00 C ATOM 846 C THR A 57 -14.765 8.586 -5.489 1.00 0.00 C ATOM 847 O THR A 57 -13.874 8.919 -6.267 1.00 0.00 O ATOM 848 CB THR A 57 -15.484 9.925 -3.476 1.00 0.00 C ATOM 849 OG1 THR A 57 -16.834 9.593 -3.696 1.00 0.00 O ATOM 850 CG2 THR A 57 -15.174 11.242 -4.189 1.00 0.00 C ATOM 0 H THR A 57 -12.700 9.559 -4.387 1.00 0.00 H new ATOM 0 HA THR A 57 -14.902 7.862 -3.490 1.00 0.00 H new ATOM 0 HB THR A 57 -15.287 10.058 -2.412 1.00 0.00 H new ATOM 0 HG1 THR A 57 -17.289 10.345 -4.129 1.00 0.00 H new ATOM 0 HG21 THR A 57 -15.824 12.027 -3.802 1.00 0.00 H new ATOM 0 HG22 THR A 57 -14.133 11.514 -4.014 1.00 0.00 H new ATOM 0 HG23 THR A 57 -15.344 11.125 -5.259 1.00 0.00 H new ATOM 858 N PHE A 58 -15.915 8.038 -5.892 1.00 0.00 N ATOM 859 CA PHE A 58 -16.229 7.757 -7.283 1.00 0.00 C ATOM 860 C PHE A 58 -17.428 8.575 -7.759 1.00 0.00 C ATOM 861 O PHE A 58 -17.855 8.454 -8.906 1.00 0.00 O ATOM 862 CB PHE A 58 -16.480 6.262 -7.431 1.00 0.00 C ATOM 863 CG PHE A 58 -15.282 5.459 -6.994 1.00 0.00 C ATOM 864 CD1 PHE A 58 -14.179 5.344 -7.847 1.00 0.00 C ATOM 865 CD2 PHE A 58 -15.267 4.855 -5.730 1.00 0.00 C ATOM 866 CE1 PHE A 58 -13.052 4.623 -7.433 1.00 0.00 C ATOM 867 CE2 PHE A 58 -14.142 4.126 -5.321 1.00 0.00 C ATOM 868 CZ PHE A 58 -13.035 4.011 -6.172 1.00 0.00 C ATOM 0 H PHE A 58 -16.660 7.776 -5.247 1.00 0.00 H new ATOM 0 HA PHE A 58 -15.387 8.047 -7.912 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -17.348 5.976 -6.837 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -16.715 6.032 -8.470 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -14.197 5.810 -8.821 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -16.119 4.951 -5.073 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -12.196 4.538 -8.086 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -14.128 3.653 -4.350 1.00 0.00 H new ATOM 0 HZ PHE A 58 -12.168 3.450 -5.856 1.00 0.00 H new ATOM 878 N THR A 59 -17.965 9.408 -6.865 1.00 0.00 N ATOM 879 CA THR A 59 -19.107 10.265 -7.147 1.00 0.00 C ATOM 880 C THR A 59 -18.653 11.660 -7.566 1.00 0.00 C ATOM 881 O THR A 59 -17.481 12.012 -7.427 1.00 0.00 O ATOM 882 CB THR A 59 -20.038 10.333 -5.933 1.00 0.00 C ATOM 883 OG1 THR A 59 -19.362 10.903 -4.834 1.00 0.00 O ATOM 884 CG2 THR A 59 -20.525 8.938 -5.546 1.00 0.00 C ATOM 0 H THR A 59 -17.610 9.504 -5.913 1.00 0.00 H new ATOM 0 HA THR A 59 -19.662 9.832 -7.980 1.00 0.00 H new ATOM 0 HB THR A 59 -20.895 10.951 -6.201 1.00 0.00 H new ATOM 0 HG1 THR A 59 -19.966 10.943 -4.063 1.00 0.00 H new ATOM 0 HG21 THR A 59 -21.185 9.010 -4.681 1.00 0.00 H new ATOM 0 HG22 THR A 59 -21.069 8.498 -6.382 1.00 0.00 H new ATOM 0 HG23 THR A 59 -19.669 8.310 -5.298 1.00 0.00 H new