USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 217 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 436 THR OG1 : rot 180:sc= -0.214 USER MOD Set 1.2: A 450 ASN : amide:sc= -0.238 K(o=-0.45,f=2.1) USER MOD Set 2.1: A 449 ASN : amide:sc= -4.04! C(o=-1.2!,f=-19!) USER MOD Set 2.2: A 452 THR OG1 : rot 135:sc= 1.98 USER MOD Set 2.3: A 454 TYR OH : rot 180:sc= 0.834 USER MOD Set 3.1: A 447 TYR OH : rot 150:sc= 0.778 USER MOD Set 3.2: A 459 LYS NZ :NH3+ -134:sc= 0.822 (180deg=-0.104) USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 440 THR OG1 : rot 124:sc= -1.55! USER MOD Single : A 444 LYS NZ :NH3+ -151:sc= 1.26 (180deg=0.729) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 446 TYR OH : rot 180:sc= 0 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 455 SER OG : rot 48:sc= 0.117 USER MOD Single : A 456 THR OG1 : rot -97:sc= 0.999 USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 434 -9.206 0.144 -0.669 1.00 15.00 N ATOM 72 CA GLU A 434 -8.733 -0.264 -1.978 1.00 15.00 C ATOM 73 C GLU A 434 -7.252 -0.569 -1.929 1.00 15.00 C ATOM 74 O GLU A 434 -6.741 -1.356 -2.717 1.00 15.00 O ATOM 75 CB GLU A 434 -8.981 0.826 -3.014 1.00 15.00 C ATOM 76 CG GLU A 434 -8.392 2.172 -2.654 1.00 15.00 C ATOM 77 CD GLU A 434 -8.473 3.143 -3.808 1.00 15.00 C ATOM 78 OE1 GLU A 434 -7.575 3.110 -4.672 1.00 15.00 O ATOM 79 OE2 GLU A 434 -9.442 3.923 -3.866 1.00 15.00 O ATOM 0 HA GLU A 434 -9.285 -1.159 -2.265 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -8.566 0.504 -3.969 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -10.056 0.939 -3.155 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -8.922 2.583 -1.795 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -7.351 2.046 -2.357 1.00 15.00 H new ATOM 86 N TRP A 435 -6.574 0.053 -0.984 1.00 15.00 N ATOM 87 CA TRP A 435 -5.135 -0.045 -0.891 1.00 15.00 C ATOM 88 C TRP A 435 -4.758 -1.213 -0.021 1.00 15.00 C ATOM 89 O TRP A 435 -5.399 -1.466 0.998 1.00 15.00 O ATOM 90 CB TRP A 435 -4.561 1.245 -0.306 1.00 15.00 C ATOM 91 CG TRP A 435 -4.371 2.312 -1.332 1.00 15.00 C ATOM 92 CD1 TRP A 435 -5.294 3.217 -1.772 1.00 15.00 C ATOM 93 CD2 TRP A 435 -3.170 2.571 -2.058 1.00 15.00 C ATOM 94 NE1 TRP A 435 -4.735 4.022 -2.736 1.00 15.00 N ATOM 95 CE2 TRP A 435 -3.428 3.648 -2.925 1.00 15.00 C ATOM 96 CE3 TRP A 435 -1.899 1.991 -2.056 1.00 15.00 C ATOM 97 CZ2 TRP A 435 -2.456 4.156 -3.783 1.00 15.00 C ATOM 98 CZ3 TRP A 435 -0.938 2.496 -2.905 1.00 15.00 C ATOM 99 CH2 TRP A 435 -1.218 3.568 -3.759 1.00 15.00 C ATOM 0 H TRP A 435 -7.003 0.636 -0.265 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.724 -0.196 -1.889 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -5.227 1.612 0.474 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -3.604 1.029 0.168 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -6.311 3.290 -1.416 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -5.214 4.775 -3.230 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.674 1.162 -1.401 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -2.670 4.983 -4.443 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 0.048 2.056 -2.911 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -0.443 3.940 -4.413 1.00 15.00 H new ATOM 110 N THR A 436 -3.706 -1.915 -0.395 1.00 15.00 N ATOM 111 CA THR A 436 -3.316 -3.050 0.359 1.00 15.00 C ATOM 112 C THR A 436 -1.849 -2.926 0.733 1.00 15.00 C ATOM 113 O THR A 436 -1.058 -2.391 -0.034 1.00 15.00 O ATOM 114 CB THR A 436 -3.615 -4.401 -0.343 1.00 15.00 C ATOM 115 OG1 THR A 436 -4.922 -4.848 0.014 1.00 15.00 O ATOM 116 CG2 THR A 436 -2.614 -5.482 0.041 1.00 15.00 C ATOM 0 H THR A 436 -3.125 -1.709 -1.207 1.00 15.00 H new ATOM 0 HA THR A 436 -3.925 -3.064 1.263 1.00 15.00 H new ATOM 0 HB THR A 436 -3.541 -4.229 -1.417 1.00 15.00 H new ATOM 0 HG1 THR A 436 -5.109 -5.700 -0.432 1.00 15.00 H new ATOM 0 HG21 THR A 436 -2.864 -6.409 -0.475 1.00 15.00 H new ATOM 0 HG22 THR A 436 -1.611 -5.167 -0.245 1.00 15.00 H new ATOM 0 HG23 THR A 436 -2.650 -5.645 1.118 1.00 15.00 H new ATOM 124 N GLU A 437 -1.491 -3.353 1.921 1.00 15.00 N ATOM 125 CA GLU A 437 -0.084 -3.387 2.290 1.00 15.00 C ATOM 126 C GLU A 437 0.398 -4.821 2.477 1.00 15.00 C ATOM 127 O GLU A 437 -0.213 -5.620 3.189 1.00 15.00 O ATOM 128 CB GLU A 437 0.209 -2.548 3.542 1.00 15.00 C ATOM 129 CG GLU A 437 -0.339 -3.110 4.839 1.00 15.00 C ATOM 130 CD GLU A 437 -1.845 -3.003 4.955 1.00 15.00 C ATOM 131 OE1 GLU A 437 -2.551 -3.909 4.468 1.00 15.00 O ATOM 132 OE2 GLU A 437 -2.325 -2.019 5.549 1.00 15.00 O ATOM 0 H GLU A 437 -2.136 -3.678 2.641 1.00 15.00 H new ATOM 0 HA GLU A 437 0.470 -2.940 1.465 1.00 15.00 H new ATOM 0 HB2 GLU A 437 1.289 -2.437 3.641 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -0.202 -1.549 3.395 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -0.050 -4.158 4.923 1.00 15.00 H new ATOM 0 HG3 GLU A 437 0.120 -2.584 5.676 1.00 15.00 H new ATOM 139 N TYR A 438 1.505 -5.133 1.833 1.00 15.00 N ATOM 140 CA TYR A 438 2.112 -6.453 1.923 1.00 15.00 C ATOM 141 C TYR A 438 3.545 -6.337 2.392 1.00 15.00 C ATOM 142 O TYR A 438 4.219 -5.339 2.126 1.00 15.00 O ATOM 143 CB TYR A 438 2.118 -7.179 0.577 1.00 15.00 C ATOM 144 CG TYR A 438 0.777 -7.683 0.101 1.00 15.00 C ATOM 145 CD1 TYR A 438 -0.040 -8.436 0.931 1.00 15.00 C ATOM 146 CD2 TYR A 438 0.349 -7.436 -1.197 1.00 15.00 C ATOM 147 CE1 TYR A 438 -1.250 -8.930 0.481 1.00 15.00 C ATOM 148 CE2 TYR A 438 -0.862 -7.920 -1.652 1.00 15.00 C ATOM 149 CZ TYR A 438 -1.657 -8.667 -0.810 1.00 15.00 C ATOM 150 OH TYR A 438 -2.856 -9.164 -1.265 1.00 15.00 O ATOM 0 H TYR A 438 2.011 -4.482 1.232 1.00 15.00 H new ATOM 0 HA TYR A 438 1.512 -7.024 2.632 1.00 15.00 H new ATOM 0 HB2 TYR A 438 2.521 -6.504 -0.178 1.00 15.00 H new ATOM 0 HB3 TYR A 438 2.801 -8.026 0.644 1.00 15.00 H new ATOM 0 HD1 TYR A 438 0.274 -8.639 1.944 1.00 15.00 H new ATOM 0 HD2 TYR A 438 0.973 -6.856 -1.861 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -1.874 -9.519 1.137 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -1.184 -7.714 -2.662 1.00 15.00 H new ATOM 0 HH TYR A 438 -2.994 -8.886 -2.195 1.00 15.00 H new ATOM 160 N LYS A 439 4.006 -7.358 3.079 1.00 15.00 N ATOM 161 CA LYS A 439 5.402 -7.440 3.454 1.00 15.00 C ATOM 162 C LYS A 439 6.039 -8.705 2.936 1.00 15.00 C ATOM 163 O LYS A 439 5.404 -9.756 2.826 1.00 15.00 O ATOM 164 CB LYS A 439 5.617 -7.384 4.967 1.00 15.00 C ATOM 165 CG LYS A 439 5.738 -5.981 5.517 1.00 15.00 C ATOM 166 CD LYS A 439 4.383 -5.319 5.664 1.00 15.00 C ATOM 167 CE LYS A 439 3.477 -6.124 6.586 1.00 15.00 C ATOM 168 NZ LYS A 439 2.164 -5.465 6.817 1.00 15.00 N ATOM 0 H LYS A 439 3.435 -8.144 3.390 1.00 15.00 H new ATOM 0 HA LYS A 439 5.872 -6.567 3.001 1.00 15.00 H new ATOM 0 HB2 LYS A 439 4.786 -7.887 5.461 1.00 15.00 H new ATOM 0 HB3 LYS A 439 6.520 -7.941 5.217 1.00 15.00 H new ATOM 0 HG2 LYS A 439 6.235 -6.012 6.486 1.00 15.00 H new ATOM 0 HG3 LYS A 439 6.365 -5.383 4.856 1.00 15.00 H new ATOM 0 HD2 LYS A 439 4.508 -4.312 6.061 1.00 15.00 H new ATOM 0 HD3 LYS A 439 3.915 -5.220 4.685 1.00 15.00 H new ATOM 0 HE2 LYS A 439 3.313 -7.112 6.156 1.00 15.00 H new ATOM 0 HE3 LYS A 439 3.978 -6.272 7.543 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 1.587 -6.054 7.451 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 2.315 -4.533 7.253 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 1.671 -5.347 5.909 1.00 15.00 H new ATOM 182 N THR A 440 7.304 -8.576 2.640 1.00 15.00 N ATOM 183 CA THR A 440 8.160 -9.714 2.396 1.00 15.00 C ATOM 184 C THR A 440 8.857 -10.043 3.702 1.00 15.00 C ATOM 185 O THR A 440 9.007 -9.157 4.532 1.00 15.00 O ATOM 186 CB THR A 440 9.194 -9.442 1.293 1.00 15.00 C ATOM 187 OG1 THR A 440 9.822 -8.182 1.520 1.00 15.00 O ATOM 188 CG2 THR A 440 8.544 -9.456 -0.081 1.00 15.00 C ATOM 0 H THR A 440 7.776 -7.675 2.560 1.00 15.00 H new ATOM 0 HA THR A 440 7.555 -10.551 2.047 1.00 15.00 H new ATOM 0 HB THR A 440 9.943 -10.233 1.323 1.00 15.00 H new ATOM 0 HG1 THR A 440 10.793 -8.306 1.576 1.00 15.00 H new ATOM 0 HG21 THR A 440 9.299 -9.261 -0.843 1.00 15.00 H new ATOM 0 HG22 THR A 440 8.092 -10.432 -0.260 1.00 15.00 H new ATOM 0 HG23 THR A 440 7.774 -8.686 -0.127 1.00 15.00 H new ATOM 196 N ALA A 441 9.194 -11.309 3.917 1.00 15.00 N ATOM 197 CA ALA A 441 9.802 -11.773 5.175 1.00 15.00 C ATOM 198 C ALA A 441 10.823 -10.790 5.785 1.00 15.00 C ATOM 199 O ALA A 441 10.922 -10.688 7.008 1.00 15.00 O ATOM 200 CB ALA A 441 10.454 -13.130 4.966 1.00 15.00 C ATOM 0 H ALA A 441 9.057 -12.049 3.229 1.00 15.00 H new ATOM 0 HA ALA A 441 8.986 -11.845 5.894 1.00 15.00 H new ATOM 0 HB1 ALA A 441 10.902 -13.467 5.901 1.00 15.00 H new ATOM 0 HB2 ALA A 441 9.701 -13.850 4.644 1.00 15.00 H new ATOM 0 HB3 ALA A 441 11.227 -13.048 4.202 1.00 15.00 H new ATOM 206 N ASP A 442 11.569 -10.063 4.949 1.00 15.00 N ATOM 207 CA ASP A 442 12.593 -9.132 5.443 1.00 15.00 C ATOM 208 C ASP A 442 11.971 -7.822 5.949 1.00 15.00 C ATOM 209 O ASP A 442 12.672 -6.957 6.475 1.00 15.00 O ATOM 210 CB ASP A 442 13.635 -8.837 4.356 1.00 15.00 C ATOM 211 CG ASP A 442 13.087 -7.997 3.219 1.00 15.00 C ATOM 212 OD1 ASP A 442 12.166 -8.467 2.520 1.00 15.00 O ATOM 213 OD2 ASP A 442 13.585 -6.870 3.015 1.00 15.00 O ATOM 0 H ASP A 442 11.486 -10.099 3.933 1.00 15.00 H new ATOM 0 HA ASP A 442 13.090 -9.616 6.284 1.00 15.00 H new ATOM 0 HB2 ASP A 442 14.483 -8.321 4.805 1.00 15.00 H new ATOM 0 HB3 ASP A 442 14.010 -9.779 3.956 1.00 15.00 H new ATOM 218 N GLY A 443 10.659 -7.695 5.796 1.00 15.00 N ATOM 219 CA GLY A 443 9.926 -6.567 6.343 1.00 15.00 C ATOM 220 C GLY A 443 9.830 -5.414 5.381 1.00 15.00 C ATOM 221 O GLY A 443 9.757 -4.254 5.789 1.00 15.00 O ATOM 0 H GLY A 443 10.079 -8.367 5.293 1.00 15.00 H new ATOM 0 HA2 GLY A 443 8.922 -6.890 6.617 1.00 15.00 H new ATOM 0 HA3 GLY A 443 10.414 -6.231 7.258 1.00 15.00 H new ATOM 225 N LYS A 444 9.825 -5.730 4.098 1.00 15.00 N ATOM 226 CA LYS A 444 9.552 -4.734 3.080 1.00 15.00 C ATOM 227 C LYS A 444 8.093 -4.370 3.097 1.00 15.00 C ATOM 228 O LYS A 444 7.248 -5.185 2.738 1.00 15.00 O ATOM 229 CB LYS A 444 9.894 -5.250 1.690 1.00 15.00 C ATOM 230 CG LYS A 444 11.369 -5.340 1.435 1.00 15.00 C ATOM 231 CD LYS A 444 11.666 -5.760 0.005 1.00 15.00 C ATOM 232 CE LYS A 444 13.033 -6.413 -0.120 1.00 15.00 C ATOM 233 NZ LYS A 444 14.079 -5.688 0.647 1.00 15.00 N ATOM 0 H LYS A 444 10.007 -6.667 3.738 1.00 15.00 H new ATOM 0 HA LYS A 444 10.170 -3.864 3.302 1.00 15.00 H new ATOM 0 HB2 LYS A 444 9.449 -6.236 1.557 1.00 15.00 H new ATOM 0 HB3 LYS A 444 9.443 -4.594 0.946 1.00 15.00 H new ATOM 0 HG2 LYS A 444 11.833 -4.374 1.635 1.00 15.00 H new ATOM 0 HG3 LYS A 444 11.815 -6.056 2.125 1.00 15.00 H new ATOM 0 HD2 LYS A 444 10.899 -6.455 -0.336 1.00 15.00 H new ATOM 0 HD3 LYS A 444 11.619 -4.888 -0.647 1.00 15.00 H new ATOM 0 HE2 LYS A 444 12.975 -7.442 0.234 1.00 15.00 H new ATOM 0 HE3 LYS A 444 13.319 -6.453 -1.171 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 15.002 -5.821 0.187 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 13.849 -4.674 0.675 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 14.119 -6.061 1.617 1.00 15.00 H new ATOM 247 N THR A 445 7.778 -3.168 3.517 1.00 15.00 N ATOM 248 CA THR A 445 6.409 -2.745 3.457 1.00 15.00 C ATOM 249 C THR A 445 6.178 -1.996 2.152 1.00 15.00 C ATOM 250 O THR A 445 6.376 -0.782 2.070 1.00 15.00 O ATOM 251 CB THR A 445 6.040 -1.844 4.648 1.00 15.00 C ATOM 252 OG1 THR A 445 6.472 -2.457 5.871 1.00 15.00 O ATOM 253 CG2 THR A 445 4.538 -1.601 4.706 1.00 15.00 C ATOM 0 H THR A 445 8.435 -2.485 3.894 1.00 15.00 H new ATOM 0 HA THR A 445 5.773 -3.629 3.504 1.00 15.00 H new ATOM 0 HB THR A 445 6.541 -0.885 4.517 1.00 15.00 H new ATOM 0 HG1 THR A 445 6.237 -1.880 6.627 1.00 15.00 H new ATOM 0 HG21 THR A 445 4.306 -0.961 5.557 1.00 15.00 H new ATOM 0 HG22 THR A 445 4.212 -1.114 3.787 1.00 15.00 H new ATOM 0 HG23 THR A 445 4.019 -2.553 4.816 1.00 15.00 H new ATOM 261 N TYR A 446 5.815 -2.737 1.123 1.00 15.00 N ATOM 262 CA TYR A 446 5.385 -2.138 -0.129 1.00 15.00 C ATOM 263 C TYR A 446 3.876 -2.195 -0.242 1.00 15.00 C ATOM 264 O TYR A 446 3.244 -3.186 0.140 1.00 15.00 O ATOM 265 CB TYR A 446 6.039 -2.823 -1.333 1.00 15.00 C ATOM 266 CG TYR A 446 5.773 -4.311 -1.449 1.00 15.00 C ATOM 267 CD1 TYR A 446 6.288 -5.211 -0.522 1.00 15.00 C ATOM 268 CD2 TYR A 446 5.010 -4.815 -2.493 1.00 15.00 C ATOM 269 CE1 TYR A 446 6.048 -6.567 -0.632 1.00 15.00 C ATOM 270 CE2 TYR A 446 4.767 -6.169 -2.613 1.00 15.00 C ATOM 271 CZ TYR A 446 5.288 -7.043 -1.679 1.00 15.00 C ATOM 272 OH TYR A 446 5.046 -8.394 -1.790 1.00 15.00 O ATOM 0 H TYR A 446 5.809 -3.757 1.128 1.00 15.00 H new ATOM 0 HA TYR A 446 5.703 -1.095 -0.130 1.00 15.00 H new ATOM 0 HB2 TYR A 446 5.690 -2.335 -2.243 1.00 15.00 H new ATOM 0 HB3 TYR A 446 7.116 -2.665 -1.280 1.00 15.00 H new ATOM 0 HD1 TYR A 446 6.886 -4.843 0.298 1.00 15.00 H new ATOM 0 HD2 TYR A 446 4.599 -4.136 -3.225 1.00 15.00 H new ATOM 0 HE1 TYR A 446 6.454 -7.251 0.099 1.00 15.00 H new ATOM 0 HE2 TYR A 446 4.172 -6.543 -3.433 1.00 15.00 H new ATOM 0 HH TYR A 446 4.494 -8.563 -2.582 1.00 15.00 H new ATOM 282 N TYR A 447 3.302 -1.141 -0.777 1.00 15.00 N ATOM 283 CA TYR A 447 1.862 -1.039 -0.853 1.00 15.00 C ATOM 284 C TYR A 447 1.352 -1.487 -2.209 1.00 15.00 C ATOM 285 O TYR A 447 1.581 -0.839 -3.232 1.00 15.00 O ATOM 286 CB TYR A 447 1.395 0.380 -0.531 1.00 15.00 C ATOM 287 CG TYR A 447 1.805 0.826 0.853 1.00 15.00 C ATOM 288 CD1 TYR A 447 1.253 0.229 1.978 1.00 15.00 C ATOM 289 CD2 TYR A 447 2.742 1.832 1.035 1.00 15.00 C ATOM 290 CE1 TYR A 447 1.621 0.622 3.248 1.00 15.00 C ATOM 291 CE2 TYR A 447 3.117 2.232 2.304 1.00 15.00 C ATOM 292 CZ TYR A 447 2.552 1.624 3.407 1.00 15.00 C ATOM 293 OH TYR A 447 2.919 2.025 4.671 1.00 15.00 O ATOM 0 H TYR A 447 3.808 -0.345 -1.165 1.00 15.00 H new ATOM 0 HA TYR A 447 1.441 -1.708 -0.103 1.00 15.00 H new ATOM 0 HB2 TYR A 447 1.806 1.070 -1.268 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.310 0.430 -0.618 1.00 15.00 H new ATOM 0 HD1 TYR A 447 0.522 -0.557 1.857 1.00 15.00 H new ATOM 0 HD2 TYR A 447 3.185 2.310 0.173 1.00 15.00 H new ATOM 0 HE1 TYR A 447 1.182 0.147 4.112 1.00 15.00 H new ATOM 0 HE2 TYR A 447 3.848 3.016 2.432 1.00 15.00 H new ATOM 0 HH TYR A 447 3.845 2.345 4.657 1.00 15.00 H new ATOM 303 N TYR A 448 0.693 -2.626 -2.194 1.00 15.00 N ATOM 304 CA TYR A 448 0.037 -3.162 -3.362 1.00 15.00 C ATOM 305 C TYR A 448 -1.463 -2.957 -3.214 1.00 15.00 C ATOM 306 O TYR A 448 -2.082 -3.539 -2.353 1.00 15.00 O ATOM 307 CB TYR A 448 0.368 -4.655 -3.510 1.00 15.00 C ATOM 308 CG TYR A 448 -0.185 -5.307 -4.763 1.00 15.00 C ATOM 309 CD1 TYR A 448 -1.464 -5.854 -4.784 1.00 15.00 C ATOM 310 CD2 TYR A 448 0.580 -5.388 -5.922 1.00 15.00 C ATOM 311 CE1 TYR A 448 -1.965 -6.459 -5.924 1.00 15.00 C ATOM 312 CE2 TYR A 448 0.086 -5.993 -7.064 1.00 15.00 C ATOM 313 CZ TYR A 448 -1.185 -6.525 -7.059 1.00 15.00 C ATOM 314 OH TYR A 448 -1.675 -7.134 -8.194 1.00 15.00 O ATOM 0 H TYR A 448 0.598 -3.209 -1.362 1.00 15.00 H new ATOM 0 HA TYR A 448 0.386 -2.648 -4.257 1.00 15.00 H new ATOM 0 HB2 TYR A 448 1.451 -4.775 -3.502 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -0.018 -5.186 -2.640 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -2.077 -5.806 -3.896 1.00 15.00 H new ATOM 0 HD2 TYR A 448 1.576 -4.972 -5.931 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -2.961 -6.877 -5.924 1.00 15.00 H new ATOM 0 HE2 TYR A 448 0.694 -6.048 -7.955 1.00 15.00 H new ATOM 0 HH TYR A 448 -1.000 -7.094 -8.904 1.00 15.00 H new ATOM 324 N ASN A 449 -2.045 -2.116 -4.035 1.00 15.00 N ATOM 325 CA ASN A 449 -3.478 -1.848 -3.938 1.00 15.00 C ATOM 326 C ASN A 449 -4.248 -2.808 -4.788 1.00 15.00 C ATOM 327 O ASN A 449 -3.753 -3.280 -5.789 1.00 15.00 O ATOM 328 CB ASN A 449 -3.729 -0.382 -4.174 1.00 15.00 C ATOM 329 CG ASN A 449 -5.158 0.017 -4.582 1.00 15.00 C ATOM 330 OD1 ASN A 449 -5.848 -0.693 -5.301 1.00 15.00 O ATOM 331 ND2 ASN A 449 -5.585 1.199 -4.175 1.00 15.00 N ATOM 0 H ASN A 449 -1.563 -1.605 -4.774 1.00 15.00 H new ATOM 0 HA ASN A 449 -3.858 -2.036 -2.934 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.472 0.158 -3.263 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.045 -0.040 -4.951 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -6.505 1.535 -4.460 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -4.995 1.776 -3.576 1.00 15.00 H new ATOM 338 N ASN A 450 -5.439 -3.144 -4.330 1.00 15.00 N ATOM 339 CA ASN A 450 -6.151 -4.302 -4.824 1.00 15.00 C ATOM 340 C ASN A 450 -7.367 -3.903 -5.648 1.00 15.00 C ATOM 341 O ASN A 450 -8.049 -4.747 -6.229 1.00 15.00 O ATOM 342 CB ASN A 450 -6.539 -5.185 -3.637 1.00 15.00 C ATOM 343 CG ASN A 450 -7.386 -4.448 -2.590 1.00 15.00 C ATOM 344 OD1 ASN A 450 -8.601 -4.345 -2.753 1.00 15.00 O ATOM 345 ND2 ASN A 450 -6.790 -3.952 -1.489 1.00 15.00 N ATOM 0 H ASN A 450 -5.937 -2.623 -3.608 1.00 15.00 H new ATOM 0 HA ASN A 450 -5.501 -4.866 -5.493 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -7.094 -6.050 -4.001 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -5.634 -5.564 -3.162 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -7.347 -3.483 -0.775 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -5.781 -4.046 -1.369 1.00 15.00 H new ATOM 352 N ARG A 451 -7.617 -2.608 -5.704 1.00 15.00 N ATOM 353 CA ARG A 451 -8.672 -2.058 -6.538 1.00 15.00 C ATOM 354 C ARG A 451 -8.131 -1.766 -7.928 1.00 15.00 C ATOM 355 O ARG A 451 -8.744 -2.101 -8.940 1.00 15.00 O ATOM 356 CB ARG A 451 -9.206 -0.765 -5.919 1.00 15.00 C ATOM 357 CG ARG A 451 -10.101 0.040 -6.844 1.00 15.00 C ATOM 358 CD ARG A 451 -10.498 1.371 -6.227 1.00 15.00 C ATOM 359 NE ARG A 451 -11.362 2.139 -7.118 1.00 15.00 N ATOM 360 CZ ARG A 451 -11.601 3.443 -6.999 1.00 15.00 C ATOM 361 NH1 ARG A 451 -11.039 4.157 -6.029 1.00 15.00 N ATOM 362 NH2 ARG A 451 -12.405 4.039 -7.868 1.00 15.00 N ATOM 0 H ARG A 451 -7.097 -1.909 -5.175 1.00 15.00 H new ATOM 0 HA ARG A 451 -9.481 -2.785 -6.609 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -9.763 -1.010 -5.015 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -8.363 -0.144 -5.616 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -9.584 0.216 -7.787 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -10.997 -0.536 -7.074 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -11.012 1.196 -5.282 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -9.602 1.949 -6.000 1.00 15.00 H new ATOM 0 HE ARG A 451 -11.814 1.642 -7.885 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -10.413 3.707 -5.361 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -11.233 5.155 -5.953 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -12.834 3.499 -8.619 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -12.595 5.038 -7.785 1.00 15.00 H new ATOM 376 N THR A 452 -6.980 -1.124 -7.951 1.00 15.00 N ATOM 377 CA THR A 452 -6.365 -0.678 -9.185 1.00 15.00 C ATOM 378 C THR A 452 -4.996 -1.324 -9.373 1.00 15.00 C ATOM 379 O THR A 452 -4.326 -1.106 -10.382 1.00 15.00 O ATOM 380 CB THR A 452 -6.222 0.846 -9.147 1.00 15.00 C ATOM 381 OG1 THR A 452 -6.765 1.337 -7.913 1.00 15.00 O ATOM 382 CG2 THR A 452 -6.954 1.498 -10.298 1.00 15.00 C ATOM 0 H THR A 452 -6.444 -0.897 -7.113 1.00 15.00 H new ATOM 0 HA THR A 452 -6.996 -0.972 -10.024 1.00 15.00 H new ATOM 0 HB THR A 452 -5.163 1.092 -9.229 1.00 15.00 H new ATOM 0 HG1 THR A 452 -6.152 1.995 -7.525 1.00 15.00 H new ATOM 0 HG21 THR A 452 -6.832 2.580 -10.241 1.00 15.00 H new ATOM 0 HG22 THR A 452 -6.545 1.136 -11.241 1.00 15.00 H new ATOM 0 HG23 THR A 452 -8.014 1.249 -10.243 1.00 15.00 H new ATOM 390 N LEU A 453 -4.620 -2.125 -8.375 1.00 15.00 N ATOM 391 CA LEU A 453 -3.355 -2.867 -8.328 1.00 15.00 C ATOM 392 C LEU A 453 -2.120 -2.024 -8.633 1.00 15.00 C ATOM 393 O LEU A 453 -1.764 -1.752 -9.779 1.00 15.00 O ATOM 394 CB LEU A 453 -3.391 -4.193 -9.105 1.00 15.00 C ATOM 395 CG LEU A 453 -4.041 -4.178 -10.493 1.00 15.00 C ATOM 396 CD1 LEU A 453 -3.374 -5.205 -11.396 1.00 15.00 C ATOM 397 CD2 LEU A 453 -5.532 -4.468 -10.384 1.00 15.00 C ATOM 0 H LEU A 453 -5.203 -2.281 -7.552 1.00 15.00 H new ATOM 0 HA LEU A 453 -3.247 -3.145 -7.280 1.00 15.00 H new ATOM 0 HB2 LEU A 453 -2.366 -4.546 -9.217 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -3.917 -4.927 -8.495 1.00 15.00 H new ATOM 0 HG LEU A 453 -3.909 -3.187 -10.927 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -3.844 -5.185 -12.379 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -2.315 -4.968 -11.496 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -3.485 -6.198 -10.961 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -5.979 -4.454 -11.378 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -5.680 -5.450 -9.934 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -6.006 -3.708 -9.762 1.00 15.00 H new ATOM 409 N TYR A 454 -1.478 -1.626 -7.541 1.00 15.00 N ATOM 410 CA TYR A 454 -0.273 -0.793 -7.563 1.00 15.00 C ATOM 411 C TYR A 454 0.851 -1.531 -6.875 1.00 15.00 C ATOM 412 O TYR A 454 0.598 -2.283 -5.943 1.00 15.00 O ATOM 413 CB TYR A 454 -0.496 0.485 -6.752 1.00 15.00 C ATOM 414 CG TYR A 454 -1.689 1.289 -7.124 1.00 15.00 C ATOM 415 CD1 TYR A 454 -2.843 0.989 -6.510 1.00 15.00 C ATOM 416 CD2 TYR A 454 -1.665 2.351 -8.015 1.00 15.00 C ATOM 417 CE1 TYR A 454 -3.984 1.668 -6.714 1.00 15.00 C ATOM 418 CE2 TYR A 454 -2.823 3.073 -8.265 1.00 15.00 C ATOM 419 CZ TYR A 454 -3.991 2.731 -7.601 1.00 15.00 C ATOM 420 OH TYR A 454 -5.144 3.446 -7.828 1.00 15.00 O ATOM 0 H TYR A 454 -1.781 -1.875 -6.599 1.00 15.00 H new ATOM 0 HA TYR A 454 -0.040 -0.562 -8.603 1.00 15.00 H new ATOM 0 HB2 TYR A 454 -0.578 0.215 -5.699 1.00 15.00 H new ATOM 0 HB3 TYR A 454 0.388 1.115 -6.852 1.00 15.00 H new ATOM 0 HD1 TYR A 454 -2.856 0.161 -5.817 1.00 15.00 H new ATOM 0 HD2 TYR A 454 -0.745 2.616 -8.514 1.00 15.00 H new ATOM 0 HE1 TYR A 454 -4.887 1.388 -6.191 1.00 15.00 H new ATOM 0 HE2 TYR A 454 -2.815 3.892 -8.969 1.00 15.00 H new ATOM 0 HH TYR A 454 -4.965 4.157 -8.479 1.00 15.00 H new ATOM 430 N SER A 455 2.077 -1.296 -7.292 1.00 15.00 N ATOM 431 CA SER A 455 3.220 -1.691 -6.495 1.00 15.00 C ATOM 432 C SER A 455 4.078 -0.476 -6.197 1.00 15.00 C ATOM 433 O SER A 455 4.893 -0.050 -7.015 1.00 15.00 O ATOM 434 CB SER A 455 4.037 -2.782 -7.176 1.00 15.00 C ATOM 435 OG SER A 455 4.273 -2.473 -8.538 1.00 15.00 O ATOM 0 H SER A 455 2.308 -0.836 -8.173 1.00 15.00 H new ATOM 0 HA SER A 455 2.854 -2.110 -5.558 1.00 15.00 H new ATOM 0 HB2 SER A 455 4.988 -2.904 -6.658 1.00 15.00 H new ATOM 0 HB3 SER A 455 3.510 -3.733 -7.103 1.00 15.00 H new ATOM 0 HG SER A 455 4.591 -1.549 -8.614 1.00 15.00 H new ATOM 441 N THR A 456 3.846 0.114 -5.045 1.00 15.00 N ATOM 442 CA THR A 456 4.570 1.306 -4.652 1.00 15.00 C ATOM 443 C THR A 456 5.304 1.083 -3.338 1.00 15.00 C ATOM 444 O THR A 456 4.707 0.733 -2.318 1.00 15.00 O ATOM 445 CB THR A 456 3.640 2.545 -4.559 1.00 15.00 C ATOM 446 OG1 THR A 456 4.361 3.680 -4.057 1.00 15.00 O ATOM 447 CG2 THR A 456 2.441 2.279 -3.667 1.00 15.00 C ATOM 0 H THR A 456 3.161 -0.211 -4.362 1.00 15.00 H new ATOM 0 HA THR A 456 5.305 1.510 -5.430 1.00 15.00 H new ATOM 0 HB THR A 456 3.282 2.755 -5.567 1.00 15.00 H new ATOM 0 HG1 THR A 456 4.199 3.771 -3.095 1.00 15.00 H new ATOM 0 HG21 THR A 456 1.813 3.169 -3.626 1.00 15.00 H new ATOM 0 HG22 THR A 456 1.865 1.447 -4.071 1.00 15.00 H new ATOM 0 HG23 THR A 456 2.783 2.030 -2.662 1.00 15.00 H new ATOM 455 N TRP A 457 6.612 1.252 -3.382 1.00 15.00 N ATOM 456 CA TRP A 457 7.442 1.137 -2.193 1.00 15.00 C ATOM 457 C TRP A 457 7.392 2.437 -1.399 1.00 15.00 C ATOM 458 O TRP A 457 7.953 2.539 -0.305 1.00 15.00 O ATOM 459 CB TRP A 457 8.886 0.809 -2.583 1.00 15.00 C ATOM 460 CG TRP A 457 9.001 -0.399 -3.464 1.00 15.00 C ATOM 461 CD1 TRP A 457 8.925 -0.425 -4.826 1.00 15.00 C ATOM 462 CD2 TRP A 457 9.209 -1.754 -3.048 1.00 15.00 C ATOM 463 NE1 TRP A 457 9.064 -1.711 -5.282 1.00 15.00 N ATOM 464 CE2 TRP A 457 9.243 -2.546 -4.213 1.00 15.00 C ATOM 465 CE3 TRP A 457 9.372 -2.376 -1.808 1.00 15.00 C ATOM 466 CZ2 TRP A 457 9.432 -3.924 -4.172 1.00 15.00 C ATOM 467 CZ3 TRP A 457 9.557 -3.745 -1.770 1.00 15.00 C ATOM 468 CH2 TRP A 457 9.586 -4.506 -2.945 1.00 15.00 C ATOM 0 H TRP A 457 7.128 1.471 -4.234 1.00 15.00 H new ATOM 0 HA TRP A 457 7.059 0.328 -1.572 1.00 15.00 H new ATOM 0 HB2 TRP A 457 9.321 1.667 -3.096 1.00 15.00 H new ATOM 0 HB3 TRP A 457 9.472 0.648 -1.678 1.00 15.00 H new ATOM 0 HD1 TRP A 457 8.777 0.441 -5.454 1.00 15.00 H new ATOM 0 HE1 TRP A 457 9.038 -1.999 -6.260 1.00 15.00 H new ATOM 0 HE3 TRP A 457 9.354 -1.798 -0.896 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 9.456 -4.512 -5.077 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 9.681 -4.237 -0.817 1.00 15.00 H new ATOM 0 HH2 TRP A 457 9.733 -5.574 -2.880 1.00 15.00 H new ATOM 479 N GLU A 458 6.717 3.429 -1.965 1.00 15.00 N ATOM 480 CA GLU A 458 6.563 4.723 -1.326 1.00 15.00 C ATOM 481 C GLU A 458 5.161 4.846 -0.736 1.00 15.00 C ATOM 482 O GLU A 458 4.186 4.387 -1.336 1.00 15.00 O ATOM 483 CB GLU A 458 6.807 5.841 -2.342 1.00 15.00 C ATOM 484 CG GLU A 458 6.964 7.212 -1.708 1.00 15.00 C ATOM 485 CD GLU A 458 8.187 7.302 -0.818 1.00 15.00 C ATOM 486 OE1 GLU A 458 8.133 6.806 0.326 1.00 15.00 O ATOM 487 OE2 GLU A 458 9.210 7.866 -1.264 1.00 15.00 O ATOM 0 H GLU A 458 6.264 3.357 -2.876 1.00 15.00 H new ATOM 0 HA GLU A 458 7.294 4.813 -0.523 1.00 15.00 H new ATOM 0 HB2 GLU A 458 7.704 5.610 -2.916 1.00 15.00 H new ATOM 0 HB3 GLU A 458 5.976 5.868 -3.047 1.00 15.00 H new ATOM 0 HG2 GLU A 458 7.033 7.966 -2.492 1.00 15.00 H new ATOM 0 HG3 GLU A 458 6.074 7.442 -1.122 1.00 15.00 H new ATOM 494 N LYS A 459 5.069 5.487 0.421 1.00 15.00 N ATOM 495 CA LYS A 459 3.804 5.632 1.136 1.00 15.00 C ATOM 496 C LYS A 459 2.976 6.775 0.546 1.00 15.00 C ATOM 497 O LYS A 459 3.420 7.925 0.513 1.00 15.00 O ATOM 498 CB LYS A 459 4.087 5.893 2.619 1.00 15.00 C ATOM 499 CG LYS A 459 2.887 5.698 3.533 1.00 15.00 C ATOM 500 CD LYS A 459 3.227 6.072 4.968 1.00 15.00 C ATOM 501 CE LYS A 459 2.112 5.687 5.927 1.00 15.00 C ATOM 502 NZ LYS A 459 2.008 4.214 6.103 1.00 15.00 N ATOM 0 H LYS A 459 5.864 5.920 0.891 1.00 15.00 H new ATOM 0 HA LYS A 459 3.230 4.711 1.032 1.00 15.00 H new ATOM 0 HB2 LYS A 459 4.888 5.230 2.945 1.00 15.00 H new ATOM 0 HB3 LYS A 459 4.452 6.914 2.732 1.00 15.00 H new ATOM 0 HG2 LYS A 459 2.055 6.309 3.182 1.00 15.00 H new ATOM 0 HG3 LYS A 459 2.559 4.659 3.492 1.00 15.00 H new ATOM 0 HD2 LYS A 459 4.151 5.575 5.265 1.00 15.00 H new ATOM 0 HD3 LYS A 459 3.408 7.145 5.032 1.00 15.00 H new ATOM 0 HE2 LYS A 459 2.289 6.155 6.895 1.00 15.00 H new ATOM 0 HE3 LYS A 459 1.164 6.075 5.554 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 1.011 3.926 6.035 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 2.558 3.736 5.361 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 2.383 3.949 7.036 1.00 15.00 H new ATOM 516 N PRO A 460 1.763 6.470 0.066 1.00 15.00 N ATOM 517 CA PRO A 460 0.862 7.475 -0.494 1.00 15.00 C ATOM 518 C PRO A 460 0.199 8.315 0.598 1.00 15.00 C ATOM 519 O PRO A 460 0.070 7.874 1.746 1.00 15.00 O ATOM 520 CB PRO A 460 -0.165 6.638 -1.252 1.00 15.00 C ATOM 521 CG PRO A 460 -0.200 5.333 -0.539 1.00 15.00 C ATOM 522 CD PRO A 460 1.179 5.119 0.031 1.00 15.00 C ATOM 0 HA PRO A 460 1.378 8.198 -1.126 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -1.144 7.116 -1.248 1.00 15.00 H new ATOM 0 HB3 PRO A 460 0.123 6.510 -2.295 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -0.949 5.343 0.252 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -0.467 4.526 -1.221 1.00 15.00 H new ATOM 0 HD2 PRO A 460 1.135 4.677 1.026 1.00 15.00 H new ATOM 0 HD3 PRO A 460 1.768 4.445 -0.591 1.00 15.00 H new