USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 434 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 59 TYR OH : rot 30:sc= 0.00789 USER MOD Set 1.2: A 99 LYS NZ :NH3+ -110:sc= -0.034 (180deg=-0.194) USER MOD Single : A 62 LYS NZ :NH3+ -164:sc= -0.0859 (180deg=-0.417) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot 180:sc= -1.51! USER MOD Single : A 79 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 LYS NZ :NH3+ -160:sc= -0.214 (180deg=-0.754) USER MOD Single : A 83 TYR OH : rot -6:sc= 0.728 USER MOD Single : A 84 ASN : amide:sc= -0.776 X(o=-0.78,f=-0.59) USER MOD Single : A 85 THR OG1 : rot 180:sc= 0 USER MOD Single : A 86 SER OG : rot 180:sc= 0.00533 USER MOD Single : A 92 THR OG1 : rot -8:sc= 0.975 USER MOD Single : A 94 TYR OH : rot 180:sc= 0 USER MOD Single : A 95 ASN : amide:sc= -0.106 K(o=-0.11,f=-0.98) USER MOD Single : A 98 GLN :FLIP amide:sc= -0.151 F(o=-1,f=-0.15) USER MOD Single : A 100 ASN : amide:sc= 0.127 K(o=0.13,f=-0.69) USER MOD Single : A 103 ASN : amide:sc= -0.503 K(o=-0.5,f=-4.7!) USER MOD Single : A 105 MET CE :methyl -162:sc= -0.101 (180deg=-0.547) USER MOD Single : A 109 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 112 LYS NZ :NH3+ -105:sc= 0.0163 (180deg=-0.216) USER MOD Single : A 117 ASN :FLIP amide:sc= 0 F(o=-0.53,f=0) USER MOD Single : A 118 THR OG1 : rot 180:sc= 0.0195 USER MOD ----------------------------------------------------------------- ATOM 115 N VAL A 57 -6.976 7.286 -0.084 1.00 0.00 N ATOM 116 CA VAL A 57 -5.886 7.750 0.764 1.00 0.00 C ATOM 117 C VAL A 57 -4.998 8.731 0.012 1.00 0.00 C ATOM 118 O VAL A 57 -4.642 8.490 -1.141 1.00 0.00 O ATOM 119 CB VAL A 57 -5.015 6.577 1.252 1.00 0.00 C ATOM 120 CG1 VAL A 57 -4.058 7.023 2.343 1.00 0.00 C ATOM 121 CG2 VAL A 57 -5.872 5.412 1.715 1.00 0.00 C ATOM 0 HA VAL A 57 -6.340 8.243 1.624 1.00 0.00 H new ATOM 0 HB VAL A 57 -4.418 6.233 0.407 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -3.456 6.174 2.668 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -3.404 7.805 1.956 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -4.626 7.410 3.189 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -5.229 4.599 2.054 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -6.512 5.735 2.536 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -6.491 5.064 0.888 1.00 0.00 H new ATOM 131 N LEU A 58 -4.647 9.827 0.665 1.00 0.00 N ATOM 132 CA LEU A 58 -3.763 10.818 0.079 1.00 0.00 C ATOM 133 C LEU A 58 -2.341 10.628 0.592 1.00 0.00 C ATOM 134 O LEU A 58 -2.092 10.688 1.798 1.00 0.00 O ATOM 135 CB LEU A 58 -4.247 12.231 0.416 1.00 0.00 C ATOM 136 CG LEU A 58 -3.399 13.364 -0.166 1.00 0.00 C ATOM 137 CD1 LEU A 58 -3.860 13.682 -1.573 1.00 0.00 C ATOM 138 CD2 LEU A 58 -3.468 14.600 0.714 1.00 0.00 C ATOM 0 H LEU A 58 -4.964 10.053 1.608 1.00 0.00 H new ATOM 0 HA LEU A 58 -3.772 10.688 -1.003 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -5.270 12.343 0.057 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -4.276 12.340 1.500 1.00 0.00 H new ATOM 0 HG LEU A 58 -2.359 13.038 -0.201 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -3.252 14.489 -1.981 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -3.755 12.796 -2.199 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -4.905 13.990 -1.553 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -2.857 15.391 0.279 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -4.502 14.938 0.786 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -3.095 14.359 1.709 1.00 0.00 H new ATOM 150 N TYR A 59 -1.413 10.391 -0.319 1.00 0.00 N ATOM 151 CA TYR A 59 -0.016 10.274 0.040 1.00 0.00 C ATOM 152 C TYR A 59 0.805 11.281 -0.765 1.00 0.00 C ATOM 153 O TYR A 59 0.794 11.274 -1.998 1.00 0.00 O ATOM 154 CB TYR A 59 0.481 8.825 -0.162 1.00 0.00 C ATOM 155 CG TYR A 59 1.235 8.572 -1.453 1.00 0.00 C ATOM 156 CD1 TYR A 59 0.568 8.430 -2.666 1.00 0.00 C ATOM 157 CD2 TYR A 59 2.622 8.494 -1.453 1.00 0.00 C ATOM 158 CE1 TYR A 59 1.267 8.216 -3.843 1.00 0.00 C ATOM 159 CE2 TYR A 59 3.325 8.278 -2.621 1.00 0.00 C ATOM 160 CZ TYR A 59 2.648 8.141 -3.812 1.00 0.00 C ATOM 161 OH TYR A 59 3.356 7.924 -4.973 1.00 0.00 O ATOM 0 H TYR A 59 -1.605 10.276 -1.314 1.00 0.00 H new ATOM 0 HA TYR A 59 0.108 10.505 1.098 1.00 0.00 H new ATOM 0 HB2 TYR A 59 1.127 8.560 0.675 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -0.378 8.155 -0.125 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -0.510 8.487 -2.690 1.00 0.00 H new ATOM 0 HD2 TYR A 59 3.160 8.604 -0.523 1.00 0.00 H new ATOM 0 HE1 TYR A 59 0.737 8.108 -4.778 1.00 0.00 H new ATOM 0 HE2 TYR A 59 4.403 8.217 -2.601 1.00 0.00 H new ATOM 0 HH TYR A 59 2.865 8.304 -5.731 1.00 0.00 H new ATOM 171 N GLU A 60 1.445 12.200 -0.050 1.00 0.00 N ATOM 172 CA GLU A 60 2.348 13.195 -0.642 1.00 0.00 C ATOM 173 C GLU A 60 1.671 14.022 -1.743 1.00 0.00 C ATOM 174 O GLU A 60 2.341 14.657 -2.561 1.00 0.00 O ATOM 175 CB GLU A 60 3.594 12.511 -1.186 1.00 0.00 C ATOM 176 CG GLU A 60 4.240 11.582 -0.178 1.00 0.00 C ATOM 177 CD GLU A 60 4.746 12.296 1.060 1.00 0.00 C ATOM 178 OE1 GLU A 60 3.973 12.422 2.034 1.00 0.00 O ATOM 179 OE2 GLU A 60 5.922 12.724 1.074 1.00 0.00 O ATOM 0 H GLU A 60 1.355 12.281 0.963 1.00 0.00 H new ATOM 0 HA GLU A 60 2.628 13.889 0.151 1.00 0.00 H new ATOM 0 HB2 GLU A 60 3.331 11.945 -2.079 1.00 0.00 H new ATOM 0 HB3 GLU A 60 4.316 13.269 -1.490 1.00 0.00 H new ATOM 0 HG2 GLU A 60 3.518 10.822 0.120 1.00 0.00 H new ATOM 0 HG3 GLU A 60 5.071 11.063 -0.654 1.00 0.00 H new ATOM 186 N GLY A 61 0.347 13.999 -1.768 1.00 0.00 N ATOM 187 CA GLY A 61 -0.392 14.804 -2.723 1.00 0.00 C ATOM 188 C GLY A 61 -1.220 13.982 -3.700 1.00 0.00 C ATOM 189 O GLY A 61 -2.140 14.507 -4.328 1.00 0.00 O ATOM 0 H GLY A 61 -0.231 13.437 -1.144 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -1.052 15.482 -2.181 1.00 0.00 H new ATOM 0 HA3 GLY A 61 0.309 15.422 -3.284 1.00 0.00 H new ATOM 193 N LYS A 62 -0.906 12.699 -3.834 1.00 0.00 N ATOM 194 CA LYS A 62 -1.652 11.830 -4.742 1.00 0.00 C ATOM 195 C LYS A 62 -2.679 11.018 -3.966 1.00 0.00 C ATOM 196 O LYS A 62 -2.483 10.729 -2.793 1.00 0.00 O ATOM 197 CB LYS A 62 -0.713 10.882 -5.486 1.00 0.00 C ATOM 198 CG LYS A 62 -1.363 10.194 -6.674 1.00 0.00 C ATOM 199 CD LYS A 62 -0.362 9.368 -7.466 1.00 0.00 C ATOM 200 CE LYS A 62 0.689 10.249 -8.129 1.00 0.00 C ATOM 201 NZ LYS A 62 0.075 11.271 -9.019 1.00 0.00 N ATOM 0 H LYS A 62 -0.147 12.238 -3.331 1.00 0.00 H new ATOM 0 HA LYS A 62 -2.161 12.462 -5.470 1.00 0.00 H new ATOM 0 HB2 LYS A 62 0.156 11.441 -5.831 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -0.349 10.124 -4.792 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -2.170 9.550 -6.324 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -1.813 10.943 -7.326 1.00 0.00 H new ATOM 0 HD2 LYS A 62 0.126 8.653 -6.804 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -0.887 8.790 -8.227 1.00 0.00 H new ATOM 0 HE2 LYS A 62 1.283 10.746 -7.362 1.00 0.00 H new ATOM 0 HE3 LYS A 62 1.372 9.627 -8.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 0.802 11.664 -9.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -0.675 10.830 -9.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -0.332 12.034 -8.442 1.00 0.00 H new ATOM 215 N GLU A 63 -3.762 10.647 -4.624 1.00 0.00 N ATOM 216 CA GLU A 63 -4.810 9.870 -3.977 1.00 0.00 C ATOM 217 C GLU A 63 -4.906 8.474 -4.576 1.00 0.00 C ATOM 218 O GLU A 63 -4.846 8.296 -5.795 1.00 0.00 O ATOM 219 CB GLU A 63 -6.162 10.581 -4.074 1.00 0.00 C ATOM 220 CG GLU A 63 -6.262 11.802 -3.175 1.00 0.00 C ATOM 221 CD GLU A 63 -7.625 12.459 -3.216 1.00 0.00 C ATOM 222 OE1 GLU A 63 -7.828 13.354 -4.062 1.00 0.00 O ATOM 223 OE2 GLU A 63 -8.493 12.100 -2.393 1.00 0.00 O ATOM 0 H GLU A 63 -3.941 10.869 -5.603 1.00 0.00 H new ATOM 0 HA GLU A 63 -4.545 9.775 -2.924 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -6.333 10.884 -5.107 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -6.954 9.879 -3.812 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -6.037 11.510 -2.149 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -5.506 12.528 -3.473 1.00 0.00 H new ATOM 230 N PHE A 64 -5.047 7.490 -3.704 1.00 0.00 N ATOM 231 CA PHE A 64 -5.156 6.099 -4.102 1.00 0.00 C ATOM 232 C PHE A 64 -6.231 5.409 -3.278 1.00 0.00 C ATOM 233 O PHE A 64 -6.778 6.013 -2.367 1.00 0.00 O ATOM 234 CB PHE A 64 -3.814 5.391 -3.913 1.00 0.00 C ATOM 235 CG PHE A 64 -3.156 5.006 -5.205 1.00 0.00 C ATOM 236 CD1 PHE A 64 -3.567 3.882 -5.903 1.00 0.00 C ATOM 237 CD2 PHE A 64 -2.125 5.772 -5.725 1.00 0.00 C ATOM 238 CE1 PHE A 64 -2.962 3.531 -7.094 1.00 0.00 C ATOM 239 CE2 PHE A 64 -1.516 5.426 -6.914 1.00 0.00 C ATOM 240 CZ PHE A 64 -1.936 4.304 -7.601 1.00 0.00 C ATOM 0 H PHE A 64 -5.089 7.636 -2.695 1.00 0.00 H new ATOM 0 HA PHE A 64 -5.431 6.052 -5.156 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -3.144 6.043 -3.353 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -3.966 4.496 -3.310 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -4.369 3.274 -5.512 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -1.794 6.651 -5.193 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -3.291 2.652 -7.629 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -0.712 6.031 -7.307 1.00 0.00 H new ATOM 0 HZ PHE A 64 -1.463 4.032 -8.533 1.00 0.00 H new ATOM 250 N ASP A 65 -6.546 4.160 -3.604 1.00 0.00 N ATOM 251 CA ASP A 65 -7.551 3.406 -2.854 1.00 0.00 C ATOM 252 C ASP A 65 -7.116 3.251 -1.407 1.00 0.00 C ATOM 253 O ASP A 65 -7.669 3.878 -0.508 1.00 0.00 O ATOM 254 CB ASP A 65 -7.775 2.019 -3.477 1.00 0.00 C ATOM 255 CG ASP A 65 -8.638 2.063 -4.714 1.00 0.00 C ATOM 256 OD1 ASP A 65 -9.847 2.332 -4.586 1.00 0.00 O ATOM 257 OD2 ASP A 65 -8.117 1.841 -5.820 1.00 0.00 O ATOM 0 H ASP A 65 -6.124 3.648 -4.378 1.00 0.00 H new ATOM 0 HA ASP A 65 -8.489 3.960 -2.893 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -6.810 1.579 -3.729 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -8.240 1.366 -2.739 1.00 0.00 H new ATOM 262 N TYR A 66 -6.105 2.430 -1.198 1.00 0.00 N ATOM 263 CA TYR A 66 -5.548 2.220 0.124 1.00 0.00 C ATOM 264 C TYR A 66 -4.038 2.335 0.065 1.00 0.00 C ATOM 265 O TYR A 66 -3.390 1.550 -0.615 1.00 0.00 O ATOM 266 CB TYR A 66 -5.909 0.828 0.657 1.00 0.00 C ATOM 267 CG TYR A 66 -7.384 0.601 0.897 1.00 0.00 C ATOM 268 CD1 TYR A 66 -7.964 0.940 2.111 1.00 0.00 C ATOM 269 CD2 TYR A 66 -8.192 0.038 -0.083 1.00 0.00 C ATOM 270 CE1 TYR A 66 -9.308 0.720 2.344 1.00 0.00 C ATOM 271 CE2 TYR A 66 -9.536 -0.182 0.141 1.00 0.00 C ATOM 272 CZ TYR A 66 -10.087 0.162 1.355 1.00 0.00 C ATOM 273 OH TYR A 66 -11.425 -0.057 1.585 1.00 0.00 O ATOM 0 H TYR A 66 -5.649 1.893 -1.935 1.00 0.00 H new ATOM 0 HA TYR A 66 -5.963 2.977 0.789 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -5.552 0.080 -0.051 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -5.374 0.663 1.592 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -7.356 1.383 2.886 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -7.761 -0.232 -1.036 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -9.745 0.984 3.296 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -10.151 -0.621 -0.631 1.00 0.00 H new ATOM 0 HH TYR A 66 -11.833 -0.455 0.788 1.00 0.00 H new ATOM 283 N VAL A 67 -3.467 3.313 0.745 1.00 0.00 N ATOM 284 CA VAL A 67 -2.028 3.354 0.867 1.00 0.00 C ATOM 285 C VAL A 67 -1.635 2.961 2.283 1.00 0.00 C ATOM 286 O VAL A 67 -2.326 3.288 3.251 1.00 0.00 O ATOM 287 CB VAL A 67 -1.391 4.721 0.481 1.00 0.00 C ATOM 288 CG1 VAL A 67 -2.233 5.450 -0.559 1.00 0.00 C ATOM 289 CG2 VAL A 67 -1.124 5.597 1.697 1.00 0.00 C ATOM 0 H VAL A 67 -3.967 4.071 1.210 1.00 0.00 H new ATOM 0 HA VAL A 67 -1.632 2.640 0.145 1.00 0.00 H new ATOM 0 HB VAL A 67 -0.422 4.504 0.032 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -1.761 6.401 -0.807 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -2.311 4.838 -1.458 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -3.229 5.633 -0.157 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -0.680 6.539 1.376 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -2.062 5.796 2.215 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -0.439 5.084 2.372 1.00 0.00 H new ATOM 299 N PHE A 68 -0.555 2.220 2.381 1.00 0.00 N ATOM 300 CA PHE A 68 -0.046 1.761 3.655 1.00 0.00 C ATOM 301 C PHE A 68 0.994 2.743 4.171 1.00 0.00 C ATOM 302 O PHE A 68 1.644 3.437 3.394 1.00 0.00 O ATOM 303 CB PHE A 68 0.556 0.363 3.485 1.00 0.00 C ATOM 304 CG PHE A 68 1.171 -0.218 4.725 1.00 0.00 C ATOM 305 CD1 PHE A 68 0.475 -0.250 5.922 1.00 0.00 C ATOM 306 CD2 PHE A 68 2.454 -0.734 4.684 1.00 0.00 C ATOM 307 CE1 PHE A 68 1.050 -0.788 7.059 1.00 0.00 C ATOM 308 CE2 PHE A 68 3.034 -1.274 5.815 1.00 0.00 C ATOM 309 CZ PHE A 68 2.332 -1.301 7.005 1.00 0.00 C ATOM 0 H PHE A 68 -0.003 1.917 1.578 1.00 0.00 H new ATOM 0 HA PHE A 68 -0.855 1.705 4.383 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -0.225 -0.312 3.134 1.00 0.00 H new ATOM 0 HB3 PHE A 68 1.316 0.404 2.705 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -0.527 0.149 5.968 1.00 0.00 H new ATOM 0 HD2 PHE A 68 3.008 -0.714 3.757 1.00 0.00 H new ATOM 0 HE1 PHE A 68 0.498 -0.807 7.987 1.00 0.00 H new ATOM 0 HE2 PHE A 68 4.036 -1.675 5.769 1.00 0.00 H new ATOM 0 HZ PHE A 68 2.784 -1.722 7.891 1.00 0.00 H new ATOM 319 N SER A 69 1.136 2.813 5.471 1.00 0.00 N ATOM 320 CA SER A 69 2.100 3.706 6.073 1.00 0.00 C ATOM 321 C SER A 69 3.334 2.920 6.483 1.00 0.00 C ATOM 322 O SER A 69 3.241 1.954 7.239 1.00 0.00 O ATOM 323 CB SER A 69 1.483 4.410 7.274 1.00 0.00 C ATOM 324 OG SER A 69 0.256 5.029 6.928 1.00 0.00 O ATOM 0 H SER A 69 0.595 2.261 6.137 1.00 0.00 H new ATOM 0 HA SER A 69 2.393 4.465 5.348 1.00 0.00 H new ATOM 0 HB2 SER A 69 1.317 3.690 8.076 1.00 0.00 H new ATOM 0 HB3 SER A 69 2.177 5.159 7.656 1.00 0.00 H new ATOM 0 HG SER A 69 -0.121 5.472 7.717 1.00 0.00 H new ATOM 330 N ILE A 70 4.484 3.322 5.964 1.00 0.00 N ATOM 331 CA ILE A 70 5.720 2.591 6.181 1.00 0.00 C ATOM 332 C ILE A 70 6.767 3.489 6.831 1.00 0.00 C ATOM 333 O ILE A 70 7.220 4.467 6.237 1.00 0.00 O ATOM 334 CB ILE A 70 6.259 2.058 4.835 1.00 0.00 C ATOM 335 CG1 ILE A 70 5.205 1.174 4.162 1.00 0.00 C ATOM 336 CG2 ILE A 70 7.568 1.309 5.025 1.00 0.00 C ATOM 337 CD1 ILE A 70 5.605 0.664 2.797 1.00 0.00 C ATOM 0 H ILE A 70 4.586 4.156 5.386 1.00 0.00 H new ATOM 0 HA ILE A 70 5.513 1.753 6.847 1.00 0.00 H new ATOM 0 HB ILE A 70 6.465 2.907 4.183 1.00 0.00 H new ATOM 0 HG12 ILE A 70 4.995 0.322 4.809 1.00 0.00 H new ATOM 0 HG13 ILE A 70 4.278 1.740 4.069 1.00 0.00 H new ATOM 0 HG21 ILE A 70 7.923 0.946 4.060 1.00 0.00 H new ATOM 0 HG22 ILE A 70 8.312 1.979 5.456 1.00 0.00 H new ATOM 0 HG23 ILE A 70 7.410 0.464 5.695 1.00 0.00 H new ATOM 0 HD11 ILE A 70 4.804 0.047 2.390 1.00 0.00 H new ATOM 0 HD12 ILE A 70 5.786 1.508 2.132 1.00 0.00 H new ATOM 0 HD13 ILE A 70 6.514 0.069 2.883 1.00 0.00 H new ATOM 445 N TYR A 79 7.798 6.398 4.320 1.00 0.00 N ATOM 446 CA TYR A 79 7.327 5.789 3.089 1.00 0.00 C ATOM 447 C TYR A 79 5.832 5.525 3.171 1.00 0.00 C ATOM 448 O TYR A 79 5.297 5.299 4.251 1.00 0.00 O ATOM 449 CB TYR A 79 8.060 4.468 2.847 1.00 0.00 C ATOM 450 CG TYR A 79 9.569 4.591 2.808 1.00 0.00 C ATOM 451 CD1 TYR A 79 10.199 5.356 1.835 1.00 0.00 C ATOM 452 CD2 TYR A 79 10.365 3.937 3.742 1.00 0.00 C ATOM 453 CE1 TYR A 79 11.574 5.465 1.792 1.00 0.00 C ATOM 454 CE2 TYR A 79 11.742 4.039 3.703 1.00 0.00 C ATOM 455 CZ TYR A 79 12.341 4.804 2.726 1.00 0.00 C ATOM 456 OH TYR A 79 13.712 4.907 2.678 1.00 0.00 O ATOM 0 HA TYR A 79 7.526 6.474 2.265 1.00 0.00 H new ATOM 0 HB2 TYR A 79 7.785 3.764 3.632 1.00 0.00 H new ATOM 0 HB3 TYR A 79 7.717 4.043 1.904 1.00 0.00 H new ATOM 0 HD1 TYR A 79 9.602 5.875 1.099 1.00 0.00 H new ATOM 0 HD2 TYR A 79 9.899 3.339 4.511 1.00 0.00 H new ATOM 0 HE1 TYR A 79 12.047 6.066 1.029 1.00 0.00 H new ATOM 0 HE2 TYR A 79 12.346 3.522 4.434 1.00 0.00 H new ATOM 0 HH TYR A 79 14.105 4.383 3.407 1.00 0.00 H new ATOM 466 N LYS A 80 5.163 5.561 2.032 1.00 0.00 N ATOM 467 CA LYS A 80 3.744 5.230 1.960 1.00 0.00 C ATOM 468 C LYS A 80 3.507 4.351 0.736 1.00 0.00 C ATOM 469 O LYS A 80 4.042 4.631 -0.333 1.00 0.00 O ATOM 470 CB LYS A 80 2.872 6.492 1.871 1.00 0.00 C ATOM 471 CG LYS A 80 3.106 7.488 2.997 1.00 0.00 C ATOM 472 CD LYS A 80 2.811 6.893 4.369 1.00 0.00 C ATOM 473 CE LYS A 80 1.324 6.813 4.665 1.00 0.00 C ATOM 474 NZ LYS A 80 0.628 8.109 4.429 1.00 0.00 N ATOM 0 H LYS A 80 5.580 5.817 1.137 1.00 0.00 H new ATOM 0 HA LYS A 80 3.464 4.700 2.870 1.00 0.00 H new ATOM 0 HB2 LYS A 80 3.062 6.986 0.918 1.00 0.00 H new ATOM 0 HB3 LYS A 80 1.823 6.197 1.873 1.00 0.00 H new ATOM 0 HG2 LYS A 80 4.141 7.830 2.967 1.00 0.00 H new ATOM 0 HG3 LYS A 80 2.476 8.364 2.841 1.00 0.00 H new ATOM 0 HD2 LYS A 80 3.243 5.894 4.428 1.00 0.00 H new ATOM 0 HD3 LYS A 80 3.298 7.497 5.135 1.00 0.00 H new ATOM 0 HE2 LYS A 80 0.873 6.042 4.040 1.00 0.00 H new ATOM 0 HE3 LYS A 80 1.178 6.509 5.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 80 -0.274 8.118 4.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 80 1.227 8.891 4.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 80 0.445 8.225 3.412 1.00 0.00 H new ATOM 488 N LEU A 81 2.703 3.310 0.885 1.00 0.00 N ATOM 489 CA LEU A 81 2.515 2.323 -0.181 1.00 0.00 C ATOM 490 C LEU A 81 1.107 2.419 -0.767 1.00 0.00 C ATOM 491 O LEU A 81 0.176 1.814 -0.241 1.00 0.00 O ATOM 492 CB LEU A 81 2.728 0.907 0.370 1.00 0.00 C ATOM 493 CG LEU A 81 3.141 -0.177 -0.637 1.00 0.00 C ATOM 494 CD1 LEU A 81 2.455 -1.478 -0.298 1.00 0.00 C ATOM 495 CD2 LEU A 81 2.825 0.212 -2.072 1.00 0.00 C ATOM 0 H LEU A 81 2.167 3.122 1.732 1.00 0.00 H new ATOM 0 HA LEU A 81 3.244 2.531 -0.965 1.00 0.00 H new ATOM 0 HB2 LEU A 81 3.491 0.957 1.147 1.00 0.00 H new ATOM 0 HB3 LEU A 81 1.804 0.588 0.851 1.00 0.00 H new ATOM 0 HG LEU A 81 4.222 -0.293 -0.563 1.00 0.00 H new ATOM 0 HD11 LEU A 81 2.751 -2.243 -1.015 1.00 0.00 H new ATOM 0 HD12 LEU A 81 2.743 -1.790 0.706 1.00 0.00 H new ATOM 0 HD13 LEU A 81 1.374 -1.341 -0.339 1.00 0.00 H new ATOM 0 HD21 LEU A 81 3.137 -0.588 -2.743 1.00 0.00 H new ATOM 0 HD22 LEU A 81 1.753 0.376 -2.177 1.00 0.00 H new ATOM 0 HD23 LEU A 81 3.359 1.128 -2.327 1.00 0.00 H new ATOM 507 N PRO A 82 0.935 3.162 -1.863 1.00 0.00 N ATOM 508 CA PRO A 82 -0.360 3.298 -2.535 1.00 0.00 C ATOM 509 C PRO A 82 -0.790 2.017 -3.234 1.00 0.00 C ATOM 510 O PRO A 82 0.001 1.396 -3.939 1.00 0.00 O ATOM 511 CB PRO A 82 -0.112 4.389 -3.576 1.00 0.00 C ATOM 512 CG PRO A 82 1.164 5.032 -3.167 1.00 0.00 C ATOM 513 CD PRO A 82 1.973 3.941 -2.543 1.00 0.00 C ATOM 0 HA PRO A 82 -1.155 3.528 -1.825 1.00 0.00 H new ATOM 0 HB2 PRO A 82 -0.037 3.968 -4.578 1.00 0.00 H new ATOM 0 HB3 PRO A 82 -0.929 5.110 -3.593 1.00 0.00 H new ATOM 0 HG2 PRO A 82 1.680 5.463 -4.025 1.00 0.00 H new ATOM 0 HG3 PRO A 82 0.987 5.843 -2.461 1.00 0.00 H new ATOM 0 HD2 PRO A 82 2.508 3.351 -3.286 1.00 0.00 H new ATOM 0 HD3 PRO A 82 2.717 4.328 -1.847 1.00 0.00 H new ATOM 521 N TYR A 83 -2.046 1.643 -3.055 1.00 0.00 N ATOM 522 CA TYR A 83 -2.581 0.437 -3.655 1.00 0.00 C ATOM 523 C TYR A 83 -3.969 0.692 -4.219 1.00 0.00 C ATOM 524 O TYR A 83 -4.824 1.271 -3.549 1.00 0.00 O ATOM 525 CB TYR A 83 -2.637 -0.694 -2.618 1.00 0.00 C ATOM 526 CG TYR A 83 -3.404 -1.915 -3.083 1.00 0.00 C ATOM 527 CD1 TYR A 83 -3.034 -2.579 -4.241 1.00 0.00 C ATOM 528 CD2 TYR A 83 -4.495 -2.400 -2.370 1.00 0.00 C ATOM 529 CE1 TYR A 83 -3.723 -3.687 -4.683 1.00 0.00 C ATOM 530 CE2 TYR A 83 -5.192 -3.513 -2.804 1.00 0.00 C ATOM 531 CZ TYR A 83 -4.802 -4.150 -3.965 1.00 0.00 C ATOM 532 OH TYR A 83 -5.488 -5.258 -4.409 1.00 0.00 O ATOM 0 H TYR A 83 -2.718 2.165 -2.493 1.00 0.00 H new ATOM 0 HA TYR A 83 -1.922 0.138 -4.470 1.00 0.00 H new ATOM 0 HB2 TYR A 83 -1.620 -0.991 -2.363 1.00 0.00 H new ATOM 0 HB3 TYR A 83 -3.096 -0.314 -1.705 1.00 0.00 H new ATOM 0 HD1 TYR A 83 -2.188 -2.221 -4.809 1.00 0.00 H new ATOM 0 HD2 TYR A 83 -4.803 -1.900 -1.464 1.00 0.00 H new ATOM 0 HE1 TYR A 83 -3.418 -4.190 -5.589 1.00 0.00 H new ATOM 0 HE2 TYR A 83 -6.035 -3.881 -2.239 1.00 0.00 H new ATOM 0 HH TYR A 83 -5.143 -5.527 -5.286 1.00 0.00 H new ATOM 542 N ASN A 84 -4.172 0.286 -5.461 1.00 0.00 N ATOM 543 CA ASN A 84 -5.495 0.265 -6.050 1.00 0.00 C ATOM 544 C ASN A 84 -5.953 -1.180 -6.131 1.00 0.00 C ATOM 545 O ASN A 84 -5.218 -2.041 -6.607 1.00 0.00 O ATOM 546 CB ASN A 84 -5.490 0.928 -7.437 1.00 0.00 C ATOM 547 CG ASN A 84 -4.671 0.177 -8.476 1.00 0.00 C ATOM 548 OD1 ASN A 84 -3.450 0.334 -8.553 1.00 0.00 O ATOM 549 ND2 ASN A 84 -5.341 -0.613 -9.302 1.00 0.00 N ATOM 0 H ASN A 84 -3.430 -0.035 -6.083 1.00 0.00 H new ATOM 0 HA ASN A 84 -6.188 0.835 -5.431 1.00 0.00 H new ATOM 0 HB2 ASN A 84 -6.517 1.014 -7.791 1.00 0.00 H new ATOM 0 HB3 ASN A 84 -5.099 1.941 -7.343 1.00 0.00 H new ATOM 0 HD21 ASN A 84 -4.847 -1.120 -10.036 1.00 0.00 H new ATOM 0 HD22 ASN A 84 -6.351 -0.715 -9.203 1.00 0.00 H new ATOM 556 N THR A 85 -7.162 -1.443 -5.664 1.00 0.00 N ATOM 557 CA THR A 85 -7.625 -2.812 -5.450 1.00 0.00 C ATOM 558 C THR A 85 -7.731 -3.608 -6.752 1.00 0.00 C ATOM 559 O THR A 85 -7.903 -4.828 -6.738 1.00 0.00 O ATOM 560 CB THR A 85 -8.981 -2.812 -4.727 1.00 0.00 C ATOM 561 OG1 THR A 85 -9.927 -2.034 -5.471 1.00 0.00 O ATOM 562 CG2 THR A 85 -8.830 -2.223 -3.337 1.00 0.00 C ATOM 0 H THR A 85 -7.846 -0.726 -5.424 1.00 0.00 H new ATOM 0 HA THR A 85 -6.876 -3.303 -4.828 1.00 0.00 H new ATOM 0 HB THR A 85 -9.336 -3.839 -4.646 1.00 0.00 H new ATOM 0 HG1 THR A 85 -10.790 -2.038 -5.007 1.00 0.00 H new ATOM 0 HG21 THR A 85 -9.796 -2.227 -2.833 1.00 0.00 H new ATOM 0 HG22 THR A 85 -8.119 -2.819 -2.764 1.00 0.00 H new ATOM 0 HG23 THR A 85 -8.466 -1.199 -3.414 1.00 0.00 H new ATOM 570 N SER A 86 -7.628 -2.909 -7.869 1.00 0.00 N ATOM 571 CA SER A 86 -7.693 -3.534 -9.181 1.00 0.00 C ATOM 572 C SER A 86 -6.386 -4.260 -9.522 1.00 0.00 C ATOM 573 O SER A 86 -6.330 -5.034 -10.480 1.00 0.00 O ATOM 574 CB SER A 86 -7.971 -2.462 -10.232 1.00 0.00 C ATOM 575 OG SER A 86 -8.866 -1.483 -9.730 1.00 0.00 O ATOM 0 H SER A 86 -7.498 -1.898 -7.894 1.00 0.00 H new ATOM 0 HA SER A 86 -8.495 -4.272 -9.171 1.00 0.00 H new ATOM 0 HB2 SER A 86 -7.036 -1.987 -10.530 1.00 0.00 H new ATOM 0 HB3 SER A 86 -8.393 -2.923 -11.125 1.00 0.00 H new ATOM 0 HG SER A 86 -9.029 -0.805 -10.419 1.00 0.00 H new ATOM 581 N ASP A 87 -5.338 -4.008 -8.741 1.00 0.00 N ATOM 582 CA ASP A 87 -4.021 -4.575 -9.026 1.00 0.00 C ATOM 583 C ASP A 87 -3.657 -5.653 -8.003 1.00 0.00 C ATOM 584 O ASP A 87 -4.343 -5.830 -6.993 1.00 0.00 O ATOM 585 CB ASP A 87 -2.959 -3.466 -9.036 1.00 0.00 C ATOM 586 CG ASP A 87 -1.601 -3.948 -9.521 1.00 0.00 C ATOM 587 OD1 ASP A 87 -1.559 -4.759 -10.475 1.00 0.00 O ATOM 588 OD2 ASP A 87 -0.572 -3.515 -8.963 1.00 0.00 O ATOM 0 H ASP A 87 -5.374 -3.418 -7.910 1.00 0.00 H new ATOM 0 HA ASP A 87 -4.054 -5.041 -10.011 1.00 0.00 H new ATOM 0 HB2 ASP A 87 -3.299 -2.651 -9.675 1.00 0.00 H new ATOM 0 HB3 ASP A 87 -2.856 -3.060 -8.030 1.00 0.00 H new ATOM 593 N ASP A 88 -2.589 -6.387 -8.286 1.00 0.00 N ATOM 594 CA ASP A 88 -2.104 -7.435 -7.398 1.00 0.00 C ATOM 595 C ASP A 88 -1.161 -6.849 -6.365 1.00 0.00 C ATOM 596 O ASP A 88 -0.416 -5.919 -6.662 1.00 0.00 O ATOM 597 CB ASP A 88 -1.383 -8.533 -8.189 1.00 0.00 C ATOM 598 CG ASP A 88 -2.320 -9.305 -9.094 1.00 0.00 C ATOM 599 OD1 ASP A 88 -3.264 -9.938 -8.575 1.00 0.00 O ATOM 600 OD2 ASP A 88 -2.113 -9.292 -10.327 1.00 0.00 O ATOM 0 H ASP A 88 -2.036 -6.273 -9.135 1.00 0.00 H new ATOM 0 HA ASP A 88 -2.964 -7.877 -6.895 1.00 0.00 H new ATOM 0 HB2 ASP A 88 -0.591 -8.084 -8.789 1.00 0.00 H new ATOM 0 HB3 ASP A 88 -0.904 -9.223 -7.494 1.00 0.00 H new ATOM 605 N PRO A 89 -1.154 -7.398 -5.144 1.00 0.00 N ATOM 606 CA PRO A 89 -0.336 -6.872 -4.056 1.00 0.00 C ATOM 607 C PRO A 89 1.134 -6.971 -4.366 1.00 0.00 C ATOM 608 O PRO A 89 1.886 -6.028 -4.153 1.00 0.00 O ATOM 609 CB PRO A 89 -0.684 -7.761 -2.864 1.00 0.00 C ATOM 610 CG PRO A 89 -1.962 -8.424 -3.233 1.00 0.00 C ATOM 611 CD PRO A 89 -1.922 -8.576 -4.724 1.00 0.00 C ATOM 0 HA PRO A 89 -0.533 -5.815 -3.877 1.00 0.00 H new ATOM 0 HB2 PRO A 89 0.101 -8.494 -2.677 1.00 0.00 H new ATOM 0 HB3 PRO A 89 -0.794 -7.173 -1.953 1.00 0.00 H new ATOM 0 HG2 PRO A 89 -2.057 -9.393 -2.743 1.00 0.00 H new ATOM 0 HG3 PRO A 89 -2.818 -7.825 -2.923 1.00 0.00 H new ATOM 0 HD2 PRO A 89 -1.437 -9.505 -5.024 1.00 0.00 H new ATOM 0 HD3 PRO A 89 -2.922 -8.584 -5.158 1.00 0.00 H new ATOM 619 N TRP A 90 1.529 -8.117 -4.887 1.00 0.00 N ATOM 620 CA TRP A 90 2.909 -8.347 -5.263 1.00 0.00 C ATOM 621 C TRP A 90 3.343 -7.328 -6.310 1.00 0.00 C ATOM 622 O TRP A 90 4.454 -6.812 -6.259 1.00 0.00 O ATOM 623 CB TRP A 90 3.063 -9.781 -5.773 1.00 0.00 C ATOM 624 CG TRP A 90 4.369 -10.078 -6.447 1.00 0.00 C ATOM 625 CD1 TRP A 90 5.611 -10.047 -5.885 1.00 0.00 C ATOM 626 CD2 TRP A 90 4.554 -10.478 -7.810 1.00 0.00 C ATOM 627 NE1 TRP A 90 6.559 -10.387 -6.821 1.00 0.00 N ATOM 628 CE2 TRP A 90 5.935 -10.660 -8.008 1.00 0.00 C ATOM 629 CE3 TRP A 90 3.685 -10.698 -8.884 1.00 0.00 C ATOM 630 CZ2 TRP A 90 6.465 -11.048 -9.236 1.00 0.00 C ATOM 631 CZ3 TRP A 90 4.213 -11.085 -10.100 1.00 0.00 C ATOM 632 CH2 TRP A 90 5.592 -11.257 -10.269 1.00 0.00 C ATOM 0 H TRP A 90 0.908 -8.908 -5.060 1.00 0.00 H new ATOM 0 HA TRP A 90 3.556 -8.221 -4.395 1.00 0.00 H new ATOM 0 HB2 TRP A 90 2.942 -10.464 -4.933 1.00 0.00 H new ATOM 0 HB3 TRP A 90 2.254 -9.990 -6.473 1.00 0.00 H new ATOM 0 HD1 TRP A 90 5.819 -9.793 -4.856 1.00 0.00 H new ATOM 0 HE1 TRP A 90 7.565 -10.429 -6.657 1.00 0.00 H new ATOM 0 HE3 TRP A 90 2.620 -10.567 -8.764 1.00 0.00 H new ATOM 0 HZ2 TRP A 90 7.529 -11.179 -9.369 1.00 0.00 H new ATOM 0 HZ3 TRP A 90 3.550 -11.258 -10.935 1.00 0.00 H new ATOM 0 HH2 TRP A 90 5.974 -11.560 -11.233 1.00 0.00 H new ATOM 643 N LEU A 91 2.445 -7.009 -7.235 1.00 0.00 N ATOM 644 CA LEU A 91 2.741 -6.032 -8.275 1.00 0.00 C ATOM 645 C LEU A 91 2.771 -4.613 -7.714 1.00 0.00 C ATOM 646 O LEU A 91 3.708 -3.865 -7.966 1.00 0.00 O ATOM 647 CB LEU A 91 1.702 -6.122 -9.391 1.00 0.00 C ATOM 648 CG LEU A 91 1.695 -7.431 -10.174 1.00 0.00 C ATOM 649 CD1 LEU A 91 0.644 -7.389 -11.270 1.00 0.00 C ATOM 650 CD2 LEU A 91 3.069 -7.690 -10.761 1.00 0.00 C ATOM 0 H LEU A 91 1.509 -7.411 -7.286 1.00 0.00 H new ATOM 0 HA LEU A 91 3.728 -6.261 -8.676 1.00 0.00 H new ATOM 0 HB2 LEU A 91 0.713 -5.973 -8.957 1.00 0.00 H new ATOM 0 HB3 LEU A 91 1.871 -5.302 -10.089 1.00 0.00 H new ATOM 0 HG LEU A 91 1.445 -8.246 -9.495 1.00 0.00 H new ATOM 0 HD11 LEU A 91 0.653 -8.331 -11.819 1.00 0.00 H new ATOM 0 HD12 LEU A 91 -0.340 -7.237 -10.825 1.00 0.00 H new ATOM 0 HD13 LEU A 91 0.864 -6.569 -11.953 1.00 0.00 H new ATOM 0 HD21 LEU A 91 3.056 -8.626 -11.319 1.00 0.00 H new ATOM 0 HD22 LEU A 91 3.339 -6.873 -11.430 1.00 0.00 H new ATOM 0 HD23 LEU A 91 3.802 -7.757 -9.957 1.00 0.00 H new ATOM 662 N THR A 92 1.759 -4.262 -6.926 1.00 0.00 N ATOM 663 CA THR A 92 1.672 -2.936 -6.318 1.00 0.00 C ATOM 664 C THR A 92 2.861 -2.674 -5.403 1.00 0.00 C ATOM 665 O THR A 92 3.508 -1.626 -5.481 1.00 0.00 O ATOM 666 CB THR A 92 0.367 -2.790 -5.515 1.00 0.00 C ATOM 667 OG1 THR A 92 -0.764 -2.876 -6.391 1.00 0.00 O ATOM 668 CG2 THR A 92 0.324 -1.473 -4.757 1.00 0.00 C ATOM 0 H THR A 92 0.983 -4.881 -6.692 1.00 0.00 H new ATOM 0 HA THR A 92 1.681 -2.204 -7.125 1.00 0.00 H new ATOM 0 HB THR A 92 0.332 -3.603 -4.790 1.00 0.00 H new ATOM 0 HG1 THR A 92 -0.457 -2.885 -7.322 1.00 0.00 H new ATOM 0 HG21 THR A 92 -0.611 -1.403 -4.201 1.00 0.00 H new ATOM 0 HG22 THR A 92 1.163 -1.425 -4.063 1.00 0.00 H new ATOM 0 HG23 THR A 92 0.389 -0.645 -5.463 1.00 0.00 H new ATOM 676 N ALA A 93 3.147 -3.642 -4.550 1.00 0.00 N ATOM 677 CA ALA A 93 4.263 -3.563 -3.636 1.00 0.00 C ATOM 678 C ALA A 93 5.573 -3.441 -4.403 1.00 0.00 C ATOM 679 O ALA A 93 6.450 -2.663 -4.035 1.00 0.00 O ATOM 680 CB ALA A 93 4.271 -4.797 -2.759 1.00 0.00 C ATOM 0 H ALA A 93 2.608 -4.505 -4.475 1.00 0.00 H new ATOM 0 HA ALA A 93 4.159 -2.676 -3.011 1.00 0.00 H new ATOM 0 HB1 ALA A 93 5.111 -4.745 -2.066 1.00 0.00 H new ATOM 0 HB2 ALA A 93 3.339 -4.850 -2.197 1.00 0.00 H new ATOM 0 HB3 ALA A 93 4.369 -5.686 -3.382 1.00 0.00 H new ATOM 686 N TYR A 94 5.685 -4.207 -5.482 1.00 0.00 N ATOM 687 CA TYR A 94 6.875 -4.198 -6.319 1.00 0.00 C ATOM 688 C TYR A 94 7.036 -2.829 -6.974 1.00 0.00 C ATOM 689 O TYR A 94 8.136 -2.282 -7.035 1.00 0.00 O ATOM 690 CB TYR A 94 6.757 -5.295 -7.378 1.00 0.00 C ATOM 691 CG TYR A 94 8.068 -5.677 -8.017 1.00 0.00 C ATOM 692 CD1 TYR A 94 8.606 -4.901 -9.024 1.00 0.00 C ATOM 693 CD2 TYR A 94 8.762 -6.812 -7.619 1.00 0.00 C ATOM 694 CE1 TYR A 94 9.803 -5.240 -9.625 1.00 0.00 C ATOM 695 CE2 TYR A 94 9.961 -7.159 -8.212 1.00 0.00 C ATOM 696 CZ TYR A 94 10.477 -6.368 -9.215 1.00 0.00 C ATOM 697 OH TYR A 94 11.674 -6.704 -9.808 1.00 0.00 O ATOM 0 H TYR A 94 4.957 -4.848 -5.799 1.00 0.00 H new ATOM 0 HA TYR A 94 7.757 -4.392 -5.709 1.00 0.00 H new ATOM 0 HB2 TYR A 94 6.316 -6.181 -6.921 1.00 0.00 H new ATOM 0 HB3 TYR A 94 6.069 -4.962 -8.156 1.00 0.00 H new ATOM 0 HD1 TYR A 94 8.082 -4.014 -9.348 1.00 0.00 H new ATOM 0 HD2 TYR A 94 8.358 -7.434 -6.833 1.00 0.00 H new ATOM 0 HE1 TYR A 94 10.208 -4.623 -10.413 1.00 0.00 H new ATOM 0 HE2 TYR A 94 10.490 -8.044 -7.891 1.00 0.00 H new ATOM 0 HH TYR A 94 12.020 -7.527 -9.403 1.00 0.00 H new ATOM 707 N ASN A 95 5.920 -2.276 -7.438 1.00 0.00 N ATOM 708 CA ASN A 95 5.906 -0.952 -8.059 1.00 0.00 C ATOM 709 C ASN A 95 6.447 0.110 -7.112 1.00 0.00 C ATOM 710 O ASN A 95 7.289 0.916 -7.501 1.00 0.00 O ATOM 711 CB ASN A 95 4.488 -0.570 -8.490 1.00 0.00 C ATOM 712 CG ASN A 95 3.991 -1.389 -9.665 1.00 0.00 C ATOM 713 OD1 ASN A 95 4.770 -1.799 -10.528 1.00 0.00 O ATOM 714 ND2 ASN A 95 2.689 -1.624 -9.710 1.00 0.00 N ATOM 0 H ASN A 95 5.006 -2.727 -7.396 1.00 0.00 H new ATOM 0 HA ASN A 95 6.550 -1.000 -8.937 1.00 0.00 H new ATOM 0 HB2 ASN A 95 3.809 -0.702 -7.648 1.00 0.00 H new ATOM 0 HB3 ASN A 95 4.466 0.487 -8.754 1.00 0.00 H new ATOM 0 HD21 ASN A 95 2.294 -2.164 -10.481 1.00 0.00 H new ATOM 0 HD22 ASN A 95 2.080 -1.266 -8.974 1.00 0.00 H new ATOM 721 N PHE A 96 5.971 0.099 -5.867 1.00 0.00 N ATOM 722 CA PHE A 96 6.437 1.050 -4.862 1.00 0.00 C ATOM 723 C PHE A 96 7.883 0.769 -4.486 1.00 0.00 C ATOM 724 O PHE A 96 8.682 1.694 -4.324 1.00 0.00 O ATOM 725 CB PHE A 96 5.550 1.002 -3.616 1.00 0.00 C ATOM 726 CG PHE A 96 6.080 1.813 -2.467 1.00 0.00 C ATOM 727 CD1 PHE A 96 6.211 3.187 -2.581 1.00 0.00 C ATOM 728 CD2 PHE A 96 6.460 1.201 -1.278 1.00 0.00 C ATOM 729 CE1 PHE A 96 6.708 3.938 -1.534 1.00 0.00 C ATOM 730 CE2 PHE A 96 6.958 1.951 -0.230 1.00 0.00 C ATOM 731 CZ PHE A 96 7.081 3.320 -0.359 1.00 0.00 C ATOM 0 H PHE A 96 5.265 -0.557 -5.532 1.00 0.00 H new ATOM 0 HA PHE A 96 6.377 2.050 -5.292 1.00 0.00 H new ATOM 0 HB2 PHE A 96 4.554 1.362 -3.875 1.00 0.00 H new ATOM 0 HB3 PHE A 96 5.441 -0.035 -3.298 1.00 0.00 H new ATOM 0 HD1 PHE A 96 5.921 3.677 -3.499 1.00 0.00 H new ATOM 0 HD2 PHE A 96 6.365 0.130 -1.173 1.00 0.00 H new ATOM 0 HE1 PHE A 96 6.805 5.009 -1.635 1.00 0.00 H new ATOM 0 HE2 PHE A 96 7.251 1.467 0.690 1.00 0.00 H new ATOM 0 HZ PHE A 96 7.469 3.907 0.460 1.00 0.00 H new ATOM 741 N LEU A 97 8.215 -0.505 -4.363 1.00 0.00 N ATOM 742 CA LEU A 97 9.565 -0.913 -4.017 1.00 0.00 C ATOM 743 C LEU A 97 10.560 -0.383 -5.042 1.00 0.00 C ATOM 744 O LEU A 97 11.592 0.170 -4.683 1.00 0.00 O ATOM 745 CB LEU A 97 9.646 -2.433 -3.936 1.00 0.00 C ATOM 746 CG LEU A 97 10.274 -2.979 -2.664 1.00 0.00 C ATOM 747 CD1 LEU A 97 9.415 -2.617 -1.467 1.00 0.00 C ATOM 748 CD2 LEU A 97 10.436 -4.482 -2.760 1.00 0.00 C ATOM 0 H LEU A 97 7.564 -1.278 -4.499 1.00 0.00 H new ATOM 0 HA LEU A 97 9.819 -0.495 -3.043 1.00 0.00 H new ATOM 0 HB2 LEU A 97 8.639 -2.840 -4.029 1.00 0.00 H new ATOM 0 HB3 LEU A 97 10.218 -2.797 -4.790 1.00 0.00 H new ATOM 0 HG LEU A 97 11.261 -2.533 -2.538 1.00 0.00 H new ATOM 0 HD11 LEU A 97 9.871 -3.012 -0.559 1.00 0.00 H new ATOM 0 HD12 LEU A 97 9.335 -1.533 -1.391 1.00 0.00 H new ATOM 0 HD13 LEU A 97 8.421 -3.046 -1.590 1.00 0.00 H new ATOM 0 HD21 LEU A 97 10.887 -4.859 -1.842 1.00 0.00 H new ATOM 0 HD22 LEU A 97 9.459 -4.945 -2.901 1.00 0.00 H new ATOM 0 HD23 LEU A 97 11.079 -4.725 -3.606 1.00 0.00 H new ATOM 760 N GLN A 98 10.234 -0.535 -6.314 1.00 0.00 N ATOM 761 CA GLN A 98 11.073 -0.004 -7.382 1.00 0.00 C ATOM 762 C GLN A 98 11.012 1.521 -7.417 1.00 0.00 C ATOM 763 O GLN A 98 12.018 2.186 -7.663 1.00 0.00 O ATOM 764 CB GLN A 98 10.653 -0.575 -8.732 1.00 0.00 C ATOM 765 CG GLN A 98 10.699 -2.090 -8.780 1.00 0.00 C ATOM 766 CD GLN A 98 12.052 -2.660 -8.401 1.00 0.00 C ATOM 767 OE1 GLN A 98 13.117 -1.959 -8.750 1.00 0.00 O flip ATOM 768 NE2 GLN A 98 12.141 -3.746 -7.834 1.00 0.00 N flip ATOM 0 H GLN A 98 9.396 -1.020 -6.635 1.00 0.00 H new ATOM 0 HA GLN A 98 12.101 -0.304 -7.179 1.00 0.00 H new ATOM 0 HB2 GLN A 98 9.641 -0.241 -8.961 1.00 0.00 H new ATOM 0 HB3 GLN A 98 11.305 -0.173 -9.508 1.00 0.00 H new ATOM 0 HG2 GLN A 98 9.942 -2.491 -8.107 1.00 0.00 H new ATOM 0 HG3 GLN A 98 10.441 -2.423 -9.785 1.00 0.00 H new ATOM 0 HE21 GLN A 98 11.297 -4.259 -7.579 1.00 0.00 H new ATOM 0 HE22 GLN A 98 13.059 -4.135 -7.618 1.00 0.00 H new ATOM 777 N LYS A 99 9.828 2.061 -7.159 1.00 0.00 N ATOM 778 CA LYS A 99 9.595 3.500 -7.223 1.00 0.00 C ATOM 779 C LYS A 99 10.444 4.246 -6.199 1.00 0.00 C ATOM 780 O LYS A 99 11.068 5.262 -6.514 1.00 0.00 O ATOM 781 CB LYS A 99 8.100 3.777 -6.985 1.00 0.00 C ATOM 782 CG LYS A 99 7.696 5.250 -7.024 1.00 0.00 C ATOM 783 CD LYS A 99 7.953 5.941 -5.693 1.00 0.00 C ATOM 784 CE LYS A 99 7.498 7.395 -5.702 1.00 0.00 C ATOM 785 NZ LYS A 99 6.041 7.537 -5.968 1.00 0.00 N ATOM 0 H LYS A 99 9.005 1.517 -6.900 1.00 0.00 H new ATOM 0 HA LYS A 99 9.884 3.860 -8.210 1.00 0.00 H new ATOM 0 HB2 LYS A 99 7.523 3.239 -7.737 1.00 0.00 H new ATOM 0 HB3 LYS A 99 7.821 3.366 -6.015 1.00 0.00 H new ATOM 0 HG2 LYS A 99 8.252 5.759 -7.811 1.00 0.00 H new ATOM 0 HG3 LYS A 99 6.639 5.331 -7.277 1.00 0.00 H new ATOM 0 HD2 LYS A 99 7.432 5.404 -4.900 1.00 0.00 H new ATOM 0 HD3 LYS A 99 9.017 5.897 -5.462 1.00 0.00 H new ATOM 0 HE2 LYS A 99 7.734 7.852 -4.741 1.00 0.00 H new ATOM 0 HE3 LYS A 99 8.057 7.942 -6.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 99 5.899 7.951 -6.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 99 5.588 6.602 -5.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 99 5.616 8.158 -5.250 1.00 0.00 H new ATOM 799 N ASN A 100 10.478 3.734 -4.981 1.00 0.00 N ATOM 800 CA ASN A 100 11.171 4.412 -3.898 1.00 0.00 C ATOM 801 C ASN A 100 12.560 3.819 -3.710 1.00 0.00 C ATOM 802 O ASN A 100 13.359 4.295 -2.901 1.00 0.00 O ATOM 803 CB ASN A 100 10.366 4.307 -2.601 1.00 0.00 C ATOM 804 CG ASN A 100 10.451 5.565 -1.751 1.00 0.00 C ATOM 805 OD1 ASN A 100 9.473 5.966 -1.123 1.00 0.00 O ATOM 806 ND2 ASN A 100 11.621 6.186 -1.706 1.00 0.00 N ATOM 0 H ASN A 100 10.035 2.854 -4.717 1.00 0.00 H new ATOM 0 HA ASN A 100 11.274 5.466 -4.156 1.00 0.00 H new ATOM 0 HB2 ASN A 100 9.322 4.107 -2.842 1.00 0.00 H new ATOM 0 HB3 ASN A 100 10.728 3.458 -2.022 1.00 0.00 H new ATOM 0 HD21 ASN A 100 11.731 7.025 -1.137 1.00 0.00 H new ATOM 0 HD22 ASN A 100 12.411 5.825 -2.240 1.00 0.00 H new ATOM 813 N ASP A 101 12.812 2.761 -4.474 1.00 0.00 N ATOM 814 CA ASP A 101 14.063 2.008 -4.428 1.00 0.00 C ATOM 815 C ASP A 101 14.257 1.358 -3.061 1.00 0.00 C ATOM 816 O ASP A 101 15.267 1.555 -2.390 1.00 0.00 O ATOM 817 CB ASP A 101 15.270 2.881 -4.789 1.00 0.00 C ATOM 818 CG ASP A 101 16.538 2.060 -4.938 1.00 0.00 C ATOM 819 OD1 ASP A 101 16.540 1.113 -5.753 1.00 0.00 O ATOM 820 OD2 ASP A 101 17.529 2.341 -4.228 1.00 0.00 O ATOM 0 H ASP A 101 12.144 2.396 -5.153 1.00 0.00 H new ATOM 0 HA ASP A 101 13.993 1.221 -5.179 1.00 0.00 H new ATOM 0 HB2 ASP A 101 15.069 3.411 -5.720 1.00 0.00 H new ATOM 0 HB3 ASP A 101 15.415 3.637 -4.017 1.00 0.00 H new ATOM 825 N LEU A 102 13.266 0.590 -2.644 1.00 0.00 N ATOM 826 CA LEU A 102 13.367 -0.175 -1.415 1.00 0.00 C ATOM 827 C LEU A 102 14.005 -1.526 -1.712 1.00 0.00 C ATOM 828 O LEU A 102 14.287 -1.849 -2.867 1.00 0.00 O ATOM 829 CB LEU A 102 11.986 -0.381 -0.771 1.00 0.00 C ATOM 830 CG LEU A 102 11.212 0.880 -0.380 1.00 0.00 C ATOM 831 CD1 LEU A 102 12.132 2.066 -0.178 1.00 0.00 C ATOM 832 CD2 LEU A 102 10.158 1.178 -1.418 1.00 0.00 C ATOM 0 H LEU A 102 12.381 0.480 -3.139 1.00 0.00 H new ATOM 0 HA LEU A 102 13.986 0.382 -0.712 1.00 0.00 H new ATOM 0 HB2 LEU A 102 11.371 -0.956 -1.463 1.00 0.00 H new ATOM 0 HB3 LEU A 102 12.116 -0.991 0.123 1.00 0.00 H new ATOM 0 HG LEU A 102 10.722 0.695 0.576 1.00 0.00 H new ATOM 0 HD11 LEU A 102 11.543 2.940 0.098 1.00 0.00 H new ATOM 0 HD12 LEU A 102 12.845 1.843 0.616 1.00 0.00 H new ATOM 0 HD13 LEU A 102 12.672 2.270 -1.103 1.00 0.00 H new ATOM 0 HD21 LEU A 102 9.611 2.077 -1.133 1.00 0.00 H new ATOM 0 HD22 LEU A 102 10.634 1.334 -2.386 1.00 0.00 H new ATOM 0 HD23 LEU A 102 9.466 0.338 -1.486 1.00 0.00 H new ATOM 844 N ASN A 103 14.226 -2.308 -0.673 1.00 0.00 N ATOM 845 CA ASN A 103 14.824 -3.624 -0.823 1.00 0.00 C ATOM 846 C ASN A 103 13.736 -4.649 -1.119 1.00 0.00 C ATOM 847 O ASN A 103 12.657 -4.596 -0.533 1.00 0.00 O ATOM 848 CB ASN A 103 15.564 -4.006 0.458 1.00 0.00 C ATOM 849 CG ASN A 103 16.500 -5.181 0.262 1.00 0.00 C ATOM 850 OD1 ASN A 103 16.113 -6.337 0.448 1.00 0.00 O ATOM 851 ND2 ASN A 103 17.731 -4.894 -0.124 1.00 0.00 N ATOM 0 H ASN A 103 14.000 -2.055 0.289 1.00 0.00 H new ATOM 0 HA ASN A 103 15.534 -3.605 -1.650 1.00 0.00 H new ATOM 0 HB2 ASN A 103 16.134 -3.148 0.814 1.00 0.00 H new ATOM 0 HB3 ASN A 103 14.838 -4.250 1.234 1.00 0.00 H new ATOM 0 HD21 ASN A 103 18.404 -5.644 -0.280 1.00 0.00 H new ATOM 0 HD22 ASN A 103 18.008 -3.923 -0.266 1.00 0.00 H new ATOM 858 N PRO A 104 14.015 -5.597 -2.036 1.00 0.00 N ATOM 859 CA PRO A 104 13.056 -6.636 -2.454 1.00 0.00 C ATOM 860 C PRO A 104 12.553 -7.485 -1.290 1.00 0.00 C ATOM 861 O PRO A 104 11.562 -8.204 -1.418 1.00 0.00 O ATOM 862 CB PRO A 104 13.861 -7.494 -3.434 1.00 0.00 C ATOM 863 CG PRO A 104 14.950 -6.598 -3.917 1.00 0.00 C ATOM 864 CD PRO A 104 15.296 -5.723 -2.748 1.00 0.00 C ATOM 0 HA PRO A 104 12.156 -6.198 -2.886 1.00 0.00 H new ATOM 0 HB2 PRO A 104 14.265 -8.380 -2.945 1.00 0.00 H new ATOM 0 HB3 PRO A 104 13.239 -7.841 -4.259 1.00 0.00 H new ATOM 0 HG2 PRO A 104 15.815 -7.174 -4.246 1.00 0.00 H new ATOM 0 HG3 PRO A 104 14.620 -6.003 -4.769 1.00 0.00 H new ATOM 0 HD2 PRO A 104 16.064 -6.174 -2.120 1.00 0.00 H new ATOM 0 HD3 PRO A 104 15.676 -4.753 -3.069 1.00 0.00 H new ATOM 872 N MET A 105 13.234 -7.388 -0.154 1.00 0.00 N ATOM 873 CA MET A 105 12.833 -8.096 1.055 1.00 0.00 C ATOM 874 C MET A 105 11.562 -7.479 1.641 1.00 0.00 C ATOM 875 O MET A 105 10.840 -8.118 2.405 1.00 0.00 O ATOM 876 CB MET A 105 13.962 -8.047 2.089 1.00 0.00 C ATOM 877 CG MET A 105 13.653 -8.779 3.384 1.00 0.00 C ATOM 878 SD MET A 105 14.966 -8.602 4.610 1.00 0.00 S ATOM 879 CE MET A 105 16.338 -9.376 3.757 1.00 0.00 C ATOM 0 H MET A 105 14.074 -6.820 -0.045 1.00 0.00 H new ATOM 0 HA MET A 105 12.629 -9.135 0.797 1.00 0.00 H new ATOM 0 HB2 MET A 105 14.862 -8.476 1.648 1.00 0.00 H new ATOM 0 HB3 MET A 105 14.185 -7.005 2.318 1.00 0.00 H new ATOM 0 HG2 MET A 105 12.720 -8.398 3.799 1.00 0.00 H new ATOM 0 HG3 MET A 105 13.499 -9.837 3.172 1.00 0.00 H new ATOM 0 HE1 MET A 105 17.115 -9.634 4.477 1.00 0.00 H new ATOM 0 HE2 MET A 105 15.992 -10.281 3.257 1.00 0.00 H new ATOM 0 HE3 MET A 105 16.743 -8.685 3.017 1.00 0.00 H new ATOM 889 N PHE A 106 11.276 -6.238 1.258 1.00 0.00 N ATOM 890 CA PHE A 106 10.129 -5.525 1.799 1.00 0.00 C ATOM 891 C PHE A 106 8.874 -5.894 1.031 1.00 0.00 C ATOM 892 O PHE A 106 7.763 -5.721 1.527 1.00 0.00 O ATOM 893 CB PHE A 106 10.346 -4.011 1.736 1.00 0.00 C ATOM 894 CG PHE A 106 11.423 -3.507 2.655 1.00 0.00 C ATOM 895 CD1 PHE A 106 11.298 -3.646 4.029 1.00 0.00 C ATOM 896 CD2 PHE A 106 12.557 -2.892 2.147 1.00 0.00 C ATOM 897 CE1 PHE A 106 12.285 -3.183 4.878 1.00 0.00 C ATOM 898 CE2 PHE A 106 13.545 -2.426 2.992 1.00 0.00 C ATOM 899 CZ PHE A 106 13.410 -2.572 4.359 1.00 0.00 C ATOM 0 H PHE A 106 11.822 -5.709 0.578 1.00 0.00 H new ATOM 0 HA PHE A 106 10.012 -5.815 2.843 1.00 0.00 H new ATOM 0 HB2 PHE A 106 10.597 -3.733 0.712 1.00 0.00 H new ATOM 0 HB3 PHE A 106 9.410 -3.510 1.982 1.00 0.00 H new ATOM 0 HD1 PHE A 106 10.420 -4.121 4.440 1.00 0.00 H new ATOM 0 HD2 PHE A 106 12.669 -2.776 1.079 1.00 0.00 H new ATOM 0 HE1 PHE A 106 12.177 -3.299 5.946 1.00 0.00 H new ATOM 0 HE2 PHE A 106 14.423 -1.947 2.584 1.00 0.00 H new ATOM 0 HZ PHE A 106 14.183 -2.209 5.021 1.00 0.00 H new ATOM 909 N LEU A 107 9.078 -6.436 -0.165 1.00 0.00 N ATOM 910 CA LEU A 107 7.996 -6.749 -1.092 1.00 0.00 C ATOM 911 C LEU A 107 6.937 -7.638 -0.452 1.00 0.00 C ATOM 912 O LEU A 107 5.744 -7.370 -0.577 1.00 0.00 O ATOM 913 CB LEU A 107 8.579 -7.414 -2.341 1.00 0.00 C ATOM 914 CG LEU A 107 7.576 -7.955 -3.355 1.00 0.00 C ATOM 915 CD1 LEU A 107 6.637 -6.858 -3.801 1.00 0.00 C ATOM 916 CD2 LEU A 107 8.314 -8.521 -4.553 1.00 0.00 C ATOM 0 H LEU A 107 10.004 -6.672 -0.521 1.00 0.00 H new ATOM 0 HA LEU A 107 7.501 -5.818 -1.369 1.00 0.00 H new ATOM 0 HB2 LEU A 107 9.218 -6.690 -2.846 1.00 0.00 H new ATOM 0 HB3 LEU A 107 9.219 -8.237 -2.022 1.00 0.00 H new ATOM 0 HG LEU A 107 6.991 -8.746 -2.885 1.00 0.00 H new ATOM 0 HD11 LEU A 107 5.927 -7.259 -4.524 1.00 0.00 H new ATOM 0 HD12 LEU A 107 6.096 -6.469 -2.938 1.00 0.00 H new ATOM 0 HD13 LEU A 107 7.210 -6.054 -4.262 1.00 0.00 H new ATOM 0 HD21 LEU A 107 7.594 -8.906 -5.275 1.00 0.00 H new ATOM 0 HD22 LEU A 107 8.909 -7.735 -5.018 1.00 0.00 H new ATOM 0 HD23 LEU A 107 8.970 -9.329 -4.228 1.00 0.00 H new ATOM 928 N ASP A 108 7.366 -8.679 0.243 1.00 0.00 N ATOM 929 CA ASP A 108 6.423 -9.588 0.881 1.00 0.00 C ATOM 930 C ASP A 108 5.655 -8.864 1.980 1.00 0.00 C ATOM 931 O ASP A 108 4.444 -8.988 2.079 1.00 0.00 O ATOM 932 CB ASP A 108 7.143 -10.814 1.458 1.00 0.00 C ATOM 933 CG ASP A 108 6.183 -11.901 1.914 1.00 0.00 C ATOM 934 OD1 ASP A 108 5.746 -11.878 3.082 1.00 0.00 O ATOM 935 OD2 ASP A 108 5.871 -12.801 1.106 1.00 0.00 O ATOM 0 H ASP A 108 8.349 -8.915 0.380 1.00 0.00 H new ATOM 0 HA ASP A 108 5.719 -9.933 0.123 1.00 0.00 H new ATOM 0 HB2 ASP A 108 7.816 -11.223 0.704 1.00 0.00 H new ATOM 0 HB3 ASP A 108 7.760 -10.504 2.301 1.00 0.00 H new ATOM 940 N GLN A 109 6.364 -8.064 2.768 1.00 0.00 N ATOM 941 CA GLN A 109 5.764 -7.339 3.879 1.00 0.00 C ATOM 942 C GLN A 109 4.662 -6.394 3.399 1.00 0.00 C ATOM 943 O GLN A 109 3.549 -6.402 3.931 1.00 0.00 O ATOM 944 CB GLN A 109 6.858 -6.559 4.618 1.00 0.00 C ATOM 945 CG GLN A 109 6.347 -5.393 5.448 1.00 0.00 C ATOM 946 CD GLN A 109 7.459 -4.676 6.194 1.00 0.00 C ATOM 947 OE1 GLN A 109 8.461 -5.281 6.571 1.00 0.00 O ATOM 948 NE2 GLN A 109 7.292 -3.380 6.412 1.00 0.00 N ATOM 0 H GLN A 109 7.365 -7.901 2.655 1.00 0.00 H new ATOM 0 HA GLN A 109 5.302 -8.056 4.558 1.00 0.00 H new ATOM 0 HB2 GLN A 109 7.398 -7.245 5.271 1.00 0.00 H new ATOM 0 HB3 GLN A 109 7.575 -6.183 3.888 1.00 0.00 H new ATOM 0 HG2 GLN A 109 5.836 -4.684 4.796 1.00 0.00 H new ATOM 0 HG3 GLN A 109 5.610 -5.757 6.164 1.00 0.00 H new ATOM 0 HE21 GLN A 109 6.447 -2.912 6.084 1.00 0.00 H new ATOM 0 HE22 GLN A 109 8.009 -2.850 6.908 1.00 0.00 H new ATOM 957 N VAL A 110 4.961 -5.605 2.378 1.00 0.00 N ATOM 958 CA VAL A 110 3.989 -4.669 1.842 1.00 0.00 C ATOM 959 C VAL A 110 2.855 -5.396 1.126 1.00 0.00 C ATOM 960 O VAL A 110 1.683 -5.091 1.341 1.00 0.00 O ATOM 961 CB VAL A 110 4.640 -3.640 0.892 1.00 0.00 C ATOM 962 CG1 VAL A 110 5.276 -2.523 1.678 1.00 0.00 C ATOM 963 CG2 VAL A 110 5.698 -4.281 0.022 1.00 0.00 C ATOM 0 H VAL A 110 5.866 -5.595 1.907 1.00 0.00 H new ATOM 0 HA VAL A 110 3.575 -4.128 2.693 1.00 0.00 H new ATOM 0 HB VAL A 110 3.847 -3.245 0.256 1.00 0.00 H new ATOM 0 HG11 VAL A 110 5.730 -1.808 0.992 1.00 0.00 H new ATOM 0 HG12 VAL A 110 4.516 -2.020 2.276 1.00 0.00 H new ATOM 0 HG13 VAL A 110 6.043 -2.932 2.335 1.00 0.00 H new ATOM 0 HG21 VAL A 110 6.135 -3.528 -0.634 1.00 0.00 H new ATOM 0 HG22 VAL A 110 6.477 -4.709 0.653 1.00 0.00 H new ATOM 0 HG23 VAL A 110 5.245 -5.068 -0.581 1.00 0.00 H new ATOM 973 N ALA A 111 3.204 -6.378 0.300 1.00 0.00 N ATOM 974 CA ALA A 111 2.212 -7.129 -0.465 1.00 0.00 C ATOM 975 C ALA A 111 1.272 -7.907 0.447 1.00 0.00 C ATOM 976 O ALA A 111 0.093 -8.030 0.152 1.00 0.00 O ATOM 977 CB ALA A 111 2.881 -8.071 -1.455 1.00 0.00 C ATOM 0 H ALA A 111 4.168 -6.673 0.143 1.00 0.00 H new ATOM 0 HA ALA A 111 1.620 -6.403 -1.022 1.00 0.00 H new ATOM 0 HB1 ALA A 111 2.118 -8.617 -2.010 1.00 0.00 H new ATOM 0 HB2 ALA A 111 3.493 -7.495 -2.149 1.00 0.00 H new ATOM 0 HB3 ALA A 111 3.512 -8.777 -0.916 1.00 0.00 H new ATOM 983 N LYS A 112 1.790 -8.445 1.542 1.00 0.00 N ATOM 984 CA LYS A 112 0.964 -9.200 2.477 1.00 0.00 C ATOM 985 C LYS A 112 -0.046 -8.304 3.174 1.00 0.00 C ATOM 986 O LYS A 112 -1.179 -8.721 3.427 1.00 0.00 O ATOM 987 CB LYS A 112 1.831 -9.924 3.498 1.00 0.00 C ATOM 988 CG LYS A 112 2.575 -11.105 2.904 1.00 0.00 C ATOM 989 CD LYS A 112 1.621 -12.199 2.462 1.00 0.00 C ATOM 990 CE LYS A 112 2.354 -13.312 1.733 1.00 0.00 C ATOM 991 NZ LYS A 112 3.522 -13.812 2.510 1.00 0.00 N ATOM 0 H LYS A 112 2.773 -8.374 1.805 1.00 0.00 H new ATOM 0 HA LYS A 112 0.410 -9.943 1.903 1.00 0.00 H new ATOM 0 HB2 LYS A 112 2.550 -9.222 3.920 1.00 0.00 H new ATOM 0 HB3 LYS A 112 1.204 -10.271 4.320 1.00 0.00 H new ATOM 0 HG2 LYS A 112 3.168 -10.772 2.052 1.00 0.00 H new ATOM 0 HG3 LYS A 112 3.272 -11.505 3.640 1.00 0.00 H new ATOM 0 HD2 LYS A 112 1.107 -12.608 3.331 1.00 0.00 H new ATOM 0 HD3 LYS A 112 0.857 -11.776 1.810 1.00 0.00 H new ATOM 0 HE2 LYS A 112 1.666 -14.135 1.542 1.00 0.00 H new ATOM 0 HE3 LYS A 112 2.693 -12.949 0.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 112 4.401 -13.453 2.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 112 3.452 -13.481 3.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 112 3.530 -14.852 2.495 1.00 0.00 H new ATOM 1005 N PHE A 113 0.355 -7.077 3.479 1.00 0.00 N ATOM 1006 CA PHE A 113 -0.574 -6.110 4.046 1.00 0.00 C ATOM 1007 C PHE A 113 -1.642 -5.770 3.008 1.00 0.00 C ATOM 1008 O PHE A 113 -2.837 -5.716 3.319 1.00 0.00 O ATOM 1009 CB PHE A 113 0.157 -4.844 4.503 1.00 0.00 C ATOM 1010 CG PHE A 113 -0.648 -4.041 5.487 1.00 0.00 C ATOM 1011 CD1 PHE A 113 -1.676 -3.223 5.055 1.00 0.00 C ATOM 1012 CD2 PHE A 113 -0.385 -4.121 6.848 1.00 0.00 C ATOM 1013 CE1 PHE A 113 -2.430 -2.496 5.957 1.00 0.00 C ATOM 1014 CE2 PHE A 113 -1.133 -3.394 7.755 1.00 0.00 C ATOM 1015 CZ PHE A 113 -2.158 -2.582 7.310 1.00 0.00 C ATOM 0 H PHE A 113 1.305 -6.731 3.345 1.00 0.00 H new ATOM 0 HA PHE A 113 -1.048 -6.549 4.924 1.00 0.00 H new ATOM 0 HB2 PHE A 113 1.109 -5.121 4.956 1.00 0.00 H new ATOM 0 HB3 PHE A 113 0.386 -4.226 3.635 1.00 0.00 H new ATOM 0 HD1 PHE A 113 -1.892 -3.151 3.999 1.00 0.00 H new ATOM 0 HD2 PHE A 113 0.412 -4.758 7.202 1.00 0.00 H new ATOM 0 HE1 PHE A 113 -3.230 -1.862 5.606 1.00 0.00 H new ATOM 0 HE2 PHE A 113 -0.916 -3.461 8.811 1.00 0.00 H new ATOM 0 HZ PHE A 113 -2.746 -2.016 8.017 1.00 0.00 H new ATOM 1025 N ILE A 114 -1.200 -5.570 1.768 1.00 0.00 N ATOM 1026 CA ILE A 114 -2.098 -5.335 0.648 1.00 0.00 C ATOM 1027 C ILE A 114 -3.087 -6.486 0.497 1.00 0.00 C ATOM 1028 O ILE A 114 -4.289 -6.272 0.333 1.00 0.00 O ATOM 1029 CB ILE A 114 -1.305 -5.220 -0.653 1.00 0.00 C ATOM 1030 CG1 ILE A 114 -0.368 -4.018 -0.626 1.00 0.00 C ATOM 1031 CG2 ILE A 114 -2.246 -5.129 -1.835 1.00 0.00 C ATOM 1032 CD1 ILE A 114 0.734 -4.124 -1.651 1.00 0.00 C ATOM 0 H ILE A 114 -0.212 -5.567 1.516 1.00 0.00 H new ATOM 0 HA ILE A 114 -2.636 -4.408 0.847 1.00 0.00 H new ATOM 0 HB ILE A 114 -0.695 -6.117 -0.755 1.00 0.00 H new ATOM 0 HG12 ILE A 114 -0.942 -3.109 -0.807 1.00 0.00 H new ATOM 0 HG13 ILE A 114 0.071 -3.925 0.367 1.00 0.00 H new ATOM 0 HG21 ILE A 114 -1.667 -5.047 -2.755 1.00 0.00 H new ATOM 0 HG22 ILE A 114 -2.867 -6.024 -1.875 1.00 0.00 H new ATOM 0 HG23 ILE A 114 -2.882 -4.250 -1.727 1.00 0.00 H new ATOM 0 HD11 ILE A 114 1.373 -3.243 -1.590 1.00 0.00 H new ATOM 0 HD12 ILE A 114 1.328 -5.017 -1.456 1.00 0.00 H new ATOM 0 HD13 ILE A 114 0.298 -4.188 -2.648 1.00 0.00 H new ATOM 1044 N ILE A 115 -2.563 -7.707 0.561 1.00 0.00 N ATOM 1045 CA ILE A 115 -3.380 -8.897 0.416 1.00 0.00 C ATOM 1046 C ILE A 115 -4.443 -8.940 1.489 1.00 0.00 C ATOM 1047 O ILE A 115 -5.606 -9.139 1.194 1.00 0.00 O ATOM 1048 CB ILE A 115 -2.550 -10.199 0.493 1.00 0.00 C ATOM 1049 CG1 ILE A 115 -1.852 -10.447 -0.838 1.00 0.00 C ATOM 1050 CG2 ILE A 115 -3.459 -11.376 0.841 1.00 0.00 C ATOM 1051 CD1 ILE A 115 -0.643 -11.341 -0.750 1.00 0.00 C ATOM 0 H ILE A 115 -1.572 -7.893 0.713 1.00 0.00 H new ATOM 0 HA ILE A 115 -3.836 -8.839 -0.572 1.00 0.00 H new ATOM 0 HB ILE A 115 -1.795 -10.097 1.273 1.00 0.00 H new ATOM 0 HG12 ILE A 115 -2.566 -10.890 -1.532 1.00 0.00 H new ATOM 0 HG13 ILE A 115 -1.550 -9.488 -1.260 1.00 0.00 H new ATOM 0 HG21 ILE A 115 -2.867 -12.290 0.893 1.00 0.00 H new ATOM 0 HG22 ILE A 115 -3.935 -11.196 1.805 1.00 0.00 H new ATOM 0 HG23 ILE A 115 -4.225 -11.484 0.073 1.00 0.00 H new ATOM 0 HD11 ILE A 115 -0.208 -11.464 -1.742 1.00 0.00 H new ATOM 0 HD12 ILE A 115 0.094 -10.892 -0.084 1.00 0.00 H new ATOM 0 HD13 ILE A 115 -0.938 -12.315 -0.360 1.00 0.00 H new ATOM 1063 N ASP A 116 -4.032 -8.731 2.729 1.00 0.00 N ATOM 1064 CA ASP A 116 -4.934 -8.837 3.868 1.00 0.00 C ATOM 1065 C ASP A 116 -6.149 -7.926 3.696 1.00 0.00 C ATOM 1066 O ASP A 116 -7.266 -8.279 4.100 1.00 0.00 O ATOM 1067 CB ASP A 116 -4.194 -8.507 5.161 1.00 0.00 C ATOM 1068 CG ASP A 116 -4.909 -9.049 6.381 1.00 0.00 C ATOM 1069 OD1 ASP A 116 -4.990 -10.287 6.522 1.00 0.00 O ATOM 1070 OD2 ASP A 116 -5.373 -8.240 7.211 1.00 0.00 O ATOM 0 H ASP A 116 -3.073 -8.485 2.975 1.00 0.00 H new ATOM 0 HA ASP A 116 -5.293 -9.865 3.923 1.00 0.00 H new ATOM 0 HB2 ASP A 116 -3.187 -8.922 5.118 1.00 0.00 H new ATOM 0 HB3 ASP A 116 -4.090 -7.426 5.253 1.00 0.00 H new ATOM 1075 N ASN A 117 -5.924 -6.760 3.088 1.00 0.00 N ATOM 1076 CA ASN A 117 -6.993 -5.796 2.818 1.00 0.00 C ATOM 1077 C ASN A 117 -8.062 -6.373 1.882 1.00 0.00 C ATOM 1078 O ASN A 117 -9.257 -6.263 2.157 1.00 0.00 O ATOM 1079 CB ASN A 117 -6.401 -4.518 2.206 1.00 0.00 C ATOM 1080 CG ASN A 117 -7.461 -3.530 1.746 1.00 0.00 C ATOM 1081 OD1 ASN A 117 -7.808 -3.585 0.464 1.00 0.00 O flip ATOM 1082 ND2 ASN A 117 -7.943 -2.709 2.525 1.00 0.00 N flip ATOM 0 H ASN A 117 -5.003 -6.458 2.771 1.00 0.00 H new ATOM 0 HA ASN A 117 -7.475 -5.563 3.768 1.00 0.00 H new ATOM 0 HB2 ASN A 117 -5.757 -4.035 2.941 1.00 0.00 H new ATOM 0 HB3 ASN A 117 -5.771 -4.787 1.358 1.00 0.00 H new ATOM 0 HD21 ASN A 117 -7.650 -2.700 3.502 1.00 0.00 H new ATOM 0 HD22 ASN A 117 -8.636 -2.038 2.194 1.00 0.00 H new ATOM 1089 N THR A 118 -7.633 -7.006 0.793 1.00 0.00 N ATOM 1090 CA THR A 118 -8.567 -7.568 -0.179 1.00 0.00 C ATOM 1091 C THR A 118 -8.985 -8.978 0.221 1.00 0.00 C ATOM 1092 O THR A 118 -10.075 -9.440 -0.125 1.00 0.00 O ATOM 1093 CB THR A 118 -7.952 -7.586 -1.590 1.00 0.00 C ATOM 1094 OG1 THR A 118 -6.579 -7.996 -1.518 1.00 0.00 O ATOM 1095 CG2 THR A 118 -8.053 -6.214 -2.245 1.00 0.00 C ATOM 0 H THR A 118 -6.649 -7.142 0.562 1.00 0.00 H new ATOM 0 HA THR A 118 -9.451 -6.930 -0.192 1.00 0.00 H new ATOM 0 HB THR A 118 -8.510 -8.297 -2.200 1.00 0.00 H new ATOM 0 HG1 THR A 118 -6.193 -8.007 -2.419 1.00 0.00 H new ATOM 0 HG21 THR A 118 -7.612 -6.253 -3.241 1.00 0.00 H new ATOM 0 HG22 THR A 118 -9.101 -5.925 -2.324 1.00 0.00 H new ATOM 0 HG23 THR A 118 -7.519 -5.482 -1.640 1.00 0.00 H new