USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 220 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 449 ASN : amide:sc= -11.4! C(o=-11!,f=-13!) USER MOD Set 1.2: A 452 THR OG1 : rot 180:sc= -0.0705 USER MOD Set 2.1: A 439 LYS NZ :NH3+ 162:sc= -2.57! (180deg=-3.54!) USER MOD Set 2.2: A 445 THR OG1 : rot 150:sc= 0 USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 440 THR OG1 : rot -17:sc= 0.577 USER MOD Single : A 444 LYS NZ :NH3+ 173:sc= 1.18 (180deg=0.976) USER MOD Single : A 446 TYR OH : rot 180:sc= -2.41! USER MOD Single : A 447 TYR OH : rot -148:sc= 0.144 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 450 ASN : amide:sc= -0.0781 X(o=-0.078,f=-0.059) USER MOD Single : A 455 SER OG : rot -163:sc= 0.944 USER MOD Single : A 456 THR OG1 : rot 48:sc= 0.433 USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 461 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 27 N TRP A 435 0.208 6.486 -0.686 1.00 15.00 N ATOM 28 CA TRP A 435 0.137 5.040 -0.600 1.00 15.00 C ATOM 29 C TRP A 435 0.518 4.423 -1.938 1.00 15.00 C ATOM 30 O TRP A 435 -0.200 4.581 -2.926 1.00 15.00 O ATOM 31 CB TRP A 435 -1.283 4.618 -0.201 1.00 15.00 C ATOM 32 CG TRP A 435 -1.862 5.478 0.885 1.00 15.00 C ATOM 33 CD1 TRP A 435 -2.606 6.613 0.719 1.00 15.00 C ATOM 34 CD2 TRP A 435 -1.720 5.298 2.297 1.00 15.00 C ATOM 35 NE1 TRP A 435 -2.941 7.140 1.940 1.00 15.00 N ATOM 36 CE2 TRP A 435 -2.408 6.353 2.924 1.00 15.00 C ATOM 37 CE3 TRP A 435 -1.084 4.348 3.095 1.00 15.00 C ATOM 38 CZ2 TRP A 435 -2.473 6.481 4.307 1.00 15.00 C ATOM 39 CZ3 TRP A 435 -1.144 4.484 4.469 1.00 15.00 C ATOM 40 CH2 TRP A 435 -1.831 5.541 5.063 1.00 15.00 C ATOM 0 HA TRP A 435 0.836 4.686 0.158 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -1.930 4.662 -1.077 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -1.269 3.580 0.132 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -2.889 7.033 -0.235 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -3.497 7.982 2.090 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -0.554 3.520 2.647 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -3.012 7.295 4.768 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -0.649 3.757 5.095 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.856 5.619 6.140 1.00 15.00 H new ATOM 51 N THR A 436 1.660 3.751 -1.975 1.00 15.00 N ATOM 52 CA THR A 436 2.109 3.096 -3.190 1.00 15.00 C ATOM 53 C THR A 436 1.591 1.675 -3.245 1.00 15.00 C ATOM 54 O THR A 436 2.051 0.809 -2.499 1.00 15.00 O ATOM 55 CB THR A 436 3.648 3.064 -3.298 1.00 15.00 C ATOM 56 OG1 THR A 436 4.154 4.402 -3.409 1.00 15.00 O ATOM 57 CG2 THR A 436 4.098 2.227 -4.501 1.00 15.00 C ATOM 0 H THR A 436 2.289 3.647 -1.179 1.00 15.00 H new ATOM 0 HA THR A 436 1.714 3.676 -4.024 1.00 15.00 H new ATOM 0 HB THR A 436 4.048 2.600 -2.396 1.00 15.00 H new ATOM 0 HG1 THR A 436 5.131 4.378 -3.476 1.00 15.00 H new ATOM 0 HG21 THR A 436 5.187 2.221 -4.553 1.00 15.00 H new ATOM 0 HG22 THR A 436 3.735 1.205 -4.390 1.00 15.00 H new ATOM 0 HG23 THR A 436 3.693 2.658 -5.416 1.00 15.00 H new ATOM 65 N GLU A 437 0.623 1.442 -4.114 1.00 15.00 N ATOM 66 CA GLU A 437 0.167 0.096 -4.361 1.00 15.00 C ATOM 67 C GLU A 437 0.861 -0.464 -5.591 1.00 15.00 C ATOM 68 O GLU A 437 0.451 -0.223 -6.729 1.00 15.00 O ATOM 69 CB GLU A 437 -1.359 0.018 -4.505 1.00 15.00 C ATOM 70 CG GLU A 437 -1.961 0.939 -5.552 1.00 15.00 C ATOM 71 CD GLU A 437 -3.416 0.614 -5.820 1.00 15.00 C ATOM 72 OE1 GLU A 437 -3.682 -0.336 -6.586 1.00 15.00 O ATOM 73 OE2 GLU A 437 -4.298 1.296 -5.258 1.00 15.00 O1- ATOM 0 H GLU A 437 0.145 2.164 -4.653 1.00 15.00 H new ATOM 0 HA GLU A 437 0.429 -0.512 -3.495 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -1.632 -1.009 -4.748 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -1.811 0.248 -3.540 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -1.875 1.973 -5.218 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -1.394 0.855 -6.479 1.00 15.00 H new ATOM 80 N ARG A 438 1.961 -1.154 -5.364 1.00 15.00 N ATOM 81 CA ARG A 438 2.670 -1.796 -6.448 1.00 15.00 C ATOM 82 C ARG A 438 2.131 -3.200 -6.622 1.00 15.00 C ATOM 83 O ARG A 438 2.279 -4.050 -5.741 1.00 15.00 O ATOM 84 CB ARG A 438 4.178 -1.820 -6.189 1.00 15.00 C ATOM 85 CG ARG A 438 4.974 -2.500 -7.294 1.00 15.00 C ATOM 86 CD ARG A 438 6.466 -2.423 -7.025 1.00 15.00 C ATOM 87 NE ARG A 438 7.247 -3.216 -7.971 1.00 15.00 N ATOM 88 CZ ARG A 438 8.562 -3.409 -7.871 1.00 15.00 C ATOM 89 NH1 ARG A 438 9.250 -2.859 -6.878 1.00 15.00 N1+ ATOM 90 NH2 ARG A 438 9.190 -4.160 -8.763 1.00 15.00 N ATOM 0 H ARG A 438 2.380 -1.283 -4.443 1.00 15.00 H new ATOM 0 HA ARG A 438 2.512 -1.227 -7.364 1.00 15.00 H new ATOM 0 HB2 ARG A 438 4.535 -0.797 -6.072 1.00 15.00 H new ATOM 0 HB3 ARG A 438 4.368 -2.333 -5.246 1.00 15.00 H new ATOM 0 HG2 ARG A 438 4.670 -3.544 -7.375 1.00 15.00 H new ATOM 0 HG3 ARG A 438 4.750 -2.028 -8.250 1.00 15.00 H new ATOM 0 HD2 ARG A 438 6.788 -1.383 -7.075 1.00 15.00 H new ATOM 0 HD3 ARG A 438 6.668 -2.770 -6.012 1.00 15.00 H new ATOM 0 HE ARG A 438 6.757 -3.648 -8.755 1.00 15.00 H new ATOM 0 HH11 ARG A 438 8.773 -2.284 -6.184 1.00 15.00 H new ATOM 0 HH12 ARG A 438 10.256 -3.012 -6.809 1.00 15.00 H new ATOM 0 HH21 ARG A 438 8.667 -4.590 -9.526 1.00 15.00 H new ATOM 0 HH22 ARG A 438 10.196 -4.308 -8.687 1.00 15.00 H new ATOM 104 N LYS A 439 1.483 -3.436 -7.746 1.00 15.00 N ATOM 105 CA LYS A 439 0.879 -4.722 -7.995 1.00 15.00 C ATOM 106 C LYS A 439 1.877 -5.630 -8.686 1.00 15.00 C ATOM 107 O LYS A 439 2.097 -5.544 -9.893 1.00 15.00 O ATOM 108 CB LYS A 439 -0.403 -4.570 -8.819 1.00 15.00 C ATOM 109 CG LYS A 439 -1.161 -5.872 -9.028 1.00 15.00 C ATOM 110 CD LYS A 439 -2.543 -5.643 -9.633 1.00 15.00 C ATOM 111 CE LYS A 439 -3.568 -5.210 -8.585 1.00 15.00 C ATOM 112 NZ LYS A 439 -3.295 -3.858 -8.023 1.00 15.00 N1+ ATOM 0 H LYS A 439 1.364 -2.755 -8.496 1.00 15.00 H new ATOM 0 HA LYS A 439 0.601 -5.176 -7.044 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -1.059 -3.855 -8.323 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -0.150 -4.149 -9.792 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -0.584 -6.526 -9.682 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -1.265 -6.387 -8.073 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -2.476 -4.881 -10.410 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -2.883 -6.560 -10.114 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -4.562 -5.217 -9.033 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -3.579 -5.938 -7.774 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -4.154 -3.493 -7.565 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -2.529 -3.922 -7.322 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -3.011 -3.215 -8.789 1.00 15.00 H new ATOM 126 N THR A 440 2.534 -6.449 -7.884 1.00 15.00 N ATOM 127 CA THR A 440 3.497 -7.406 -8.397 1.00 15.00 C ATOM 128 C THR A 440 2.825 -8.733 -8.737 1.00 15.00 C ATOM 129 O THR A 440 1.880 -9.159 -8.056 1.00 15.00 O ATOM 130 CB THR A 440 4.633 -7.658 -7.382 1.00 15.00 C ATOM 131 OG1 THR A 440 4.092 -8.107 -6.130 1.00 15.00 O ATOM 132 CG2 THR A 440 5.457 -6.399 -7.160 1.00 15.00 C ATOM 0 H THR A 440 2.417 -6.470 -6.871 1.00 15.00 H new ATOM 0 HA THR A 440 3.921 -6.976 -9.304 1.00 15.00 H new ATOM 0 HB THR A 440 5.283 -8.431 -7.793 1.00 15.00 H new ATOM 0 HG1 THR A 440 3.133 -7.906 -6.097 1.00 15.00 H new ATOM 0 HG21 THR A 440 6.250 -6.605 -6.441 1.00 15.00 H new ATOM 0 HG22 THR A 440 5.898 -6.081 -8.105 1.00 15.00 H new ATOM 0 HG23 THR A 440 4.815 -5.607 -6.775 1.00 15.00 H new ATOM 140 N ALA A 441 3.337 -9.393 -9.776 1.00 15.00 N ATOM 141 CA ALA A 441 2.780 -10.656 -10.262 1.00 15.00 C ATOM 142 C ALA A 441 3.050 -11.795 -9.283 1.00 15.00 C ATOM 143 O ALA A 441 2.704 -12.950 -9.537 1.00 15.00 O ATOM 144 CB ALA A 441 3.346 -10.987 -11.633 1.00 15.00 C ATOM 0 H ALA A 441 4.147 -9.068 -10.303 1.00 15.00 H new ATOM 0 HA ALA A 441 1.700 -10.538 -10.345 1.00 15.00 H new ATOM 0 HB1 ALA A 441 2.924 -11.929 -11.983 1.00 15.00 H new ATOM 0 HB2 ALA A 441 3.091 -10.192 -12.334 1.00 15.00 H new ATOM 0 HB3 ALA A 441 4.430 -11.078 -11.567 1.00 15.00 H new ATOM 150 N ASP A 442 3.655 -11.449 -8.153 1.00 15.00 N ATOM 151 CA ASP A 442 3.888 -12.390 -7.062 1.00 15.00 C ATOM 152 C ASP A 442 2.567 -12.682 -6.348 1.00 15.00 C ATOM 153 O ASP A 442 2.518 -13.399 -5.346 1.00 15.00 O ATOM 154 CB ASP A 442 4.914 -11.796 -6.085 1.00 15.00 C ATOM 155 CG ASP A 442 5.456 -12.810 -5.097 1.00 15.00 C ATOM 156 OD1 ASP A 442 6.024 -13.827 -5.541 1.00 15.00 O1- ATOM 157 OD2 ASP A 442 5.334 -12.590 -3.875 1.00 15.00 O ATOM 0 H ASP A 442 3.999 -10.507 -7.966 1.00 15.00 H new ATOM 0 HA ASP A 442 4.284 -13.326 -7.457 1.00 15.00 H new ATOM 0 HB2 ASP A 442 5.743 -11.372 -6.652 1.00 15.00 H new ATOM 0 HB3 ASP A 442 4.451 -10.976 -5.536 1.00 15.00 H new ATOM 162 N GLY A 443 1.491 -12.105 -6.884 1.00 15.00 N ATOM 163 CA GLY A 443 0.165 -12.316 -6.345 1.00 15.00 C ATOM 164 C GLY A 443 -0.114 -11.396 -5.186 1.00 15.00 C ATOM 165 O GLY A 443 -1.039 -11.620 -4.407 1.00 15.00 O ATOM 0 H GLY A 443 1.522 -11.487 -7.695 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -0.577 -12.153 -7.127 1.00 15.00 H new ATOM 0 HA3 GLY A 443 0.064 -13.352 -6.021 1.00 15.00 H new ATOM 169 N LYS A 444 0.679 -10.342 -5.085 1.00 15.00 N ATOM 170 CA LYS A 444 0.622 -9.467 -3.929 1.00 15.00 C ATOM 171 C LYS A 444 0.695 -8.009 -4.354 1.00 15.00 C ATOM 172 O LYS A 444 1.603 -7.607 -5.084 1.00 15.00 O ATOM 173 CB LYS A 444 1.776 -9.786 -2.972 1.00 15.00 C ATOM 174 CG LYS A 444 1.831 -11.245 -2.541 1.00 15.00 C ATOM 175 CD LYS A 444 3.027 -11.527 -1.647 1.00 15.00 C ATOM 176 CE LYS A 444 3.155 -13.014 -1.346 1.00 15.00 C ATOM 177 NZ LYS A 444 3.415 -13.810 -2.577 1.00 15.00 N1+ ATOM 0 H LYS A 444 1.367 -10.073 -5.788 1.00 15.00 H new ATOM 0 HA LYS A 444 -0.327 -9.634 -3.419 1.00 15.00 H new ATOM 0 HB2 LYS A 444 2.718 -9.523 -3.453 1.00 15.00 H new ATOM 0 HB3 LYS A 444 1.685 -9.158 -2.086 1.00 15.00 H new ATOM 0 HG2 LYS A 444 0.913 -11.502 -2.012 1.00 15.00 H new ATOM 0 HG3 LYS A 444 1.879 -11.883 -3.424 1.00 15.00 H new ATOM 0 HD2 LYS A 444 3.937 -11.172 -2.131 1.00 15.00 H new ATOM 0 HD3 LYS A 444 2.925 -10.973 -0.714 1.00 15.00 H new ATOM 0 HE2 LYS A 444 3.965 -13.172 -0.634 1.00 15.00 H new ATOM 0 HE3 LYS A 444 2.240 -13.368 -0.871 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 3.613 -14.797 -2.317 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 2.580 -13.776 -3.195 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 4.234 -13.414 -3.080 1.00 15.00 H new ATOM 191 N THR A 445 -0.266 -7.223 -3.904 1.00 15.00 N ATOM 192 CA THR A 445 -0.222 -5.789 -4.108 1.00 15.00 C ATOM 193 C THR A 445 0.170 -5.117 -2.808 1.00 15.00 C ATOM 194 O THR A 445 -0.665 -4.944 -1.923 1.00 15.00 O ATOM 195 CB THR A 445 -1.580 -5.225 -4.563 1.00 15.00 C ATOM 196 OG1 THR A 445 -2.126 -6.037 -5.615 1.00 15.00 O ATOM 197 CG2 THR A 445 -1.430 -3.795 -5.056 1.00 15.00 C ATOM 0 H THR A 445 -1.086 -7.554 -3.395 1.00 15.00 H new ATOM 0 HA THR A 445 0.508 -5.589 -4.893 1.00 15.00 H new ATOM 0 HB THR A 445 -2.255 -5.235 -3.708 1.00 15.00 H new ATOM 0 HG1 THR A 445 -3.105 -6.008 -5.576 1.00 15.00 H new ATOM 0 HG21 THR A 445 -2.401 -3.416 -5.373 1.00 15.00 H new ATOM 0 HG22 THR A 445 -1.042 -3.171 -4.251 1.00 15.00 H new ATOM 0 HG23 THR A 445 -0.739 -3.771 -5.899 1.00 15.00 H new ATOM 205 N TYR A 446 1.434 -4.761 -2.674 1.00 15.00 N ATOM 206 CA TYR A 446 1.891 -4.199 -1.426 1.00 15.00 C ATOM 207 C TYR A 446 1.750 -2.704 -1.412 1.00 15.00 C ATOM 208 O TYR A 446 2.116 -2.014 -2.367 1.00 15.00 O ATOM 209 CB TYR A 446 3.326 -4.591 -1.104 1.00 15.00 C ATOM 210 CG TYR A 446 4.417 -4.015 -1.979 1.00 15.00 C ATOM 211 CD1 TYR A 446 4.804 -4.638 -3.159 1.00 15.00 C ATOM 212 CD2 TYR A 446 5.100 -2.872 -1.585 1.00 15.00 C ATOM 213 CE1 TYR A 446 5.843 -4.137 -3.919 1.00 15.00 C ATOM 214 CE2 TYR A 446 6.129 -2.359 -2.344 1.00 15.00 C ATOM 215 CZ TYR A 446 6.500 -2.995 -3.506 1.00 15.00 C ATOM 216 OH TYR A 446 7.545 -2.497 -4.250 1.00 15.00 O ATOM 0 H TYR A 446 2.146 -4.850 -3.399 1.00 15.00 H new ATOM 0 HA TYR A 446 1.250 -4.619 -0.651 1.00 15.00 H new ATOM 0 HB2 TYR A 446 3.532 -4.300 -0.074 1.00 15.00 H new ATOM 0 HB3 TYR A 446 3.397 -5.678 -1.149 1.00 15.00 H new ATOM 0 HD1 TYR A 446 4.285 -5.527 -3.487 1.00 15.00 H new ATOM 0 HD2 TYR A 446 4.820 -2.376 -0.667 1.00 15.00 H new ATOM 0 HE1 TYR A 446 6.139 -4.635 -4.830 1.00 15.00 H new ATOM 0 HE2 TYR A 446 6.642 -1.462 -2.028 1.00 15.00 H new ATOM 0 HH TYR A 446 7.896 -1.689 -3.821 1.00 15.00 H new ATOM 226 N TYR A 447 1.225 -2.220 -0.314 1.00 15.00 N ATOM 227 CA TYR A 447 1.119 -0.810 -0.089 1.00 15.00 C ATOM 228 C TYR A 447 2.236 -0.360 0.846 1.00 15.00 C ATOM 229 O TYR A 447 2.128 -0.464 2.066 1.00 15.00 O ATOM 230 CB TYR A 447 -0.256 -0.446 0.490 1.00 15.00 C ATOM 231 CG TYR A 447 -1.422 -0.588 -0.479 1.00 15.00 C ATOM 232 CD1 TYR A 447 -1.783 -1.824 -1.024 1.00 15.00 C ATOM 233 CD2 TYR A 447 -2.173 0.525 -0.841 1.00 15.00 C ATOM 234 CE1 TYR A 447 -2.851 -1.936 -1.895 1.00 15.00 C ATOM 235 CE2 TYR A 447 -3.244 0.416 -1.712 1.00 15.00 C ATOM 236 CZ TYR A 447 -3.580 -0.816 -2.234 1.00 15.00 C ATOM 237 OH TYR A 447 -4.639 -0.928 -3.110 1.00 15.00 O ATOM 0 H TYR A 447 0.861 -2.796 0.445 1.00 15.00 H new ATOM 0 HA TYR A 447 1.220 -0.292 -1.043 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -0.446 -1.077 1.358 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.222 0.584 0.846 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -1.218 -2.706 -0.760 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -1.916 1.492 -0.435 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -3.113 -2.898 -2.309 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -3.814 1.293 -1.982 1.00 15.00 H new ATOM 0 HH TYR A 447 -4.724 -0.100 -3.628 1.00 15.00 H new ATOM 247 N TYR A 448 3.334 0.091 0.267 1.00 15.00 N ATOM 248 CA TYR A 448 4.356 0.766 1.045 1.00 15.00 C ATOM 249 C TYR A 448 4.036 2.252 1.087 1.00 15.00 C ATOM 250 O TYR A 448 3.951 2.930 0.060 1.00 15.00 O ATOM 251 CB TYR A 448 5.751 0.534 0.444 1.00 15.00 C ATOM 252 CG TYR A 448 6.757 1.623 0.783 1.00 15.00 C ATOM 253 CD1 TYR A 448 7.128 1.888 2.099 1.00 15.00 C ATOM 254 CD2 TYR A 448 7.325 2.394 -0.224 1.00 15.00 C ATOM 255 CE1 TYR A 448 8.034 2.892 2.397 1.00 15.00 C ATOM 256 CE2 TYR A 448 8.231 3.394 0.065 1.00 15.00 C ATOM 257 CZ TYR A 448 8.582 3.640 1.375 1.00 15.00 C ATOM 258 OH TYR A 448 9.488 4.635 1.662 1.00 15.00 O ATOM 0 H TYR A 448 3.540 0.004 -0.728 1.00 15.00 H new ATOM 0 HA TYR A 448 4.364 0.360 2.057 1.00 15.00 H new ATOM 0 HB2 TYR A 448 6.134 -0.423 0.798 1.00 15.00 H new ATOM 0 HB3 TYR A 448 5.661 0.461 -0.640 1.00 15.00 H new ATOM 0 HD1 TYR A 448 6.702 1.301 2.900 1.00 15.00 H new ATOM 0 HD2 TYR A 448 7.052 2.207 -1.252 1.00 15.00 H new ATOM 0 HE1 TYR A 448 8.310 3.088 3.423 1.00 15.00 H new ATOM 0 HE2 TYR A 448 8.663 3.981 -0.732 1.00 15.00 H new ATOM 0 HH TYR A 448 9.777 5.064 0.830 1.00 15.00 H new ATOM 268 N ASN A 449 3.830 2.725 2.302 1.00 15.00 N ATOM 269 CA ASN A 449 3.303 4.050 2.550 1.00 15.00 C ATOM 270 C ASN A 449 4.358 4.996 3.099 1.00 15.00 C ATOM 271 O ASN A 449 5.165 4.619 3.954 1.00 15.00 O ATOM 272 CB ASN A 449 2.144 3.938 3.531 1.00 15.00 C ATOM 273 CG ASN A 449 1.910 5.222 4.292 1.00 15.00 C ATOM 274 OD1 ASN A 449 2.345 5.363 5.432 1.00 15.00 O ATOM 275 ND2 ASN A 449 1.269 6.184 3.647 1.00 15.00 N ATOM 0 H ASN A 449 4.026 2.194 3.151 1.00 15.00 H new ATOM 0 HA ASN A 449 2.965 4.467 1.601 1.00 15.00 H new ATOM 0 HB2 ASN A 449 1.237 3.669 2.989 1.00 15.00 H new ATOM 0 HB3 ASN A 449 2.345 3.132 4.236 1.00 15.00 H new ATOM 0 HD21 ASN A 449 1.119 7.087 4.096 1.00 15.00 H new ATOM 0 HD22 ASN A 449 0.925 6.022 2.701 1.00 15.00 H new ATOM 282 N ASN A 450 4.285 6.246 2.656 1.00 15.00 N ATOM 283 CA ASN A 450 5.259 7.258 3.029 1.00 15.00 C ATOM 284 C ASN A 450 4.770 8.062 4.235 1.00 15.00 C ATOM 285 O ASN A 450 5.520 8.847 4.807 1.00 15.00 O ATOM 286 CB ASN A 450 5.533 8.183 1.833 1.00 15.00 C ATOM 287 CG ASN A 450 6.673 9.159 2.074 1.00 15.00 C ATOM 288 OD1 ASN A 450 7.841 8.822 1.879 1.00 15.00 O ATOM 289 ND2 ASN A 450 6.344 10.381 2.474 1.00 15.00 N ATOM 0 H ASN A 450 3.552 6.583 2.032 1.00 15.00 H new ATOM 0 HA ASN A 450 6.189 6.764 3.312 1.00 15.00 H new ATOM 0 HB2 ASN A 450 5.764 7.575 0.958 1.00 15.00 H new ATOM 0 HB3 ASN A 450 4.627 8.744 1.602 1.00 15.00 H new ATOM 0 HD21 ASN A 450 7.071 11.079 2.631 1.00 15.00 H new ATOM 0 HD22 ASN A 450 5.364 10.622 2.625 1.00 15.00 H new ATOM 296 N ARG A 451 3.509 7.852 4.632 1.00 15.00 N ATOM 297 CA ARG A 451 2.960 8.551 5.805 1.00 15.00 C ATOM 298 C ARG A 451 3.764 8.209 7.049 1.00 15.00 C ATOM 299 O ARG A 451 4.228 9.093 7.773 1.00 15.00 O ATOM 300 CB ARG A 451 1.484 8.214 6.075 1.00 15.00 C ATOM 301 CG ARG A 451 0.497 8.929 5.167 1.00 15.00 C ATOM 302 CD ARG A 451 -0.677 9.509 5.955 1.00 15.00 C ATOM 303 NE ARG A 451 -1.295 8.530 6.859 1.00 15.00 N ATOM 304 CZ ARG A 451 -2.616 8.393 7.037 1.00 15.00 C ATOM 305 NH1 ARG A 451 -3.475 9.148 6.353 1.00 15.00 N1+ ATOM 306 NH2 ARG A 451 -3.072 7.500 7.911 1.00 15.00 N ATOM 0 H ARG A 451 2.858 7.217 4.170 1.00 15.00 H new ATOM 0 HA ARG A 451 3.027 9.615 5.577 1.00 15.00 H new ATOM 0 HB2 ARG A 451 1.344 7.138 5.966 1.00 15.00 H new ATOM 0 HB3 ARG A 451 1.251 8.463 7.110 1.00 15.00 H new ATOM 0 HG2 ARG A 451 1.008 9.730 4.633 1.00 15.00 H new ATOM 0 HG3 ARG A 451 0.123 8.233 4.416 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -0.332 10.365 6.535 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -1.429 9.879 5.258 1.00 15.00 H new ATOM 0 HE ARG A 451 -0.677 7.913 7.387 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -3.129 9.838 5.686 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -4.479 9.036 6.496 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -2.417 6.925 8.441 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -4.076 7.391 8.051 1.00 15.00 H new ATOM 320 N THR A 452 3.903 6.921 7.295 1.00 15.00 N ATOM 321 CA THR A 452 4.600 6.425 8.465 1.00 15.00 C ATOM 322 C THR A 452 5.801 5.557 8.090 1.00 15.00 C ATOM 323 O THR A 452 6.486 5.032 8.972 1.00 15.00 O ATOM 324 CB THR A 452 3.634 5.637 9.364 1.00 15.00 C ATOM 325 OG1 THR A 452 2.750 4.854 8.550 1.00 15.00 O ATOM 326 CG2 THR A 452 2.820 6.573 10.245 1.00 15.00 C ATOM 0 H THR A 452 3.535 6.188 6.688 1.00 15.00 H new ATOM 0 HA THR A 452 4.979 7.289 9.012 1.00 15.00 H new ATOM 0 HB THR A 452 4.222 4.983 10.008 1.00 15.00 H new ATOM 0 HG1 THR A 452 2.136 4.351 9.125 1.00 15.00 H new ATOM 0 HG21 THR A 452 2.145 5.989 10.870 1.00 15.00 H new ATOM 0 HG22 THR A 452 3.492 7.152 10.879 1.00 15.00 H new ATOM 0 HG23 THR A 452 2.239 7.250 9.618 1.00 15.00 H new ATOM 334 N LEU A 453 6.029 5.390 6.776 1.00 15.00 N ATOM 335 CA LEU A 453 7.098 4.520 6.259 1.00 15.00 C ATOM 336 C LEU A 453 6.741 3.062 6.505 1.00 15.00 C ATOM 337 O LEU A 453 7.614 2.201 6.642 1.00 15.00 O ATOM 338 CB LEU A 453 8.455 4.864 6.891 1.00 15.00 C ATOM 339 CG LEU A 453 9.296 5.915 6.150 1.00 15.00 C ATOM 340 CD1 LEU A 453 9.976 5.300 4.939 1.00 15.00 C ATOM 341 CD2 LEU A 453 8.433 7.084 5.708 1.00 15.00 C ATOM 0 H LEU A 453 5.482 5.850 6.048 1.00 15.00 H new ATOM 0 HA LEU A 453 7.188 4.687 5.186 1.00 15.00 H new ATOM 0 HB2 LEU A 453 8.281 5.218 7.907 1.00 15.00 H new ATOM 0 HB3 LEU A 453 9.040 3.948 6.968 1.00 15.00 H new ATOM 0 HG LEU A 453 10.057 6.279 6.841 1.00 15.00 H new ATOM 0 HD11 LEU A 453 10.567 6.060 4.428 1.00 15.00 H new ATOM 0 HD12 LEU A 453 10.629 4.489 5.261 1.00 15.00 H new ATOM 0 HD13 LEU A 453 9.221 4.908 4.257 1.00 15.00 H new ATOM 0 HD21 LEU A 453 9.050 7.815 5.186 1.00 15.00 H new ATOM 0 HD22 LEU A 453 7.650 6.726 5.039 1.00 15.00 H new ATOM 0 HD23 LEU A 453 7.978 7.551 6.581 1.00 15.00 H new ATOM 353 N GLU A 454 5.445 2.790 6.471 1.00 15.00 N ATOM 354 CA GLU A 454 4.918 1.475 6.808 1.00 15.00 C ATOM 355 C GLU A 454 4.677 0.644 5.562 1.00 15.00 C ATOM 356 O GLU A 454 4.122 1.128 4.576 1.00 15.00 O ATOM 357 CB GLU A 454 3.606 1.607 7.584 1.00 15.00 C ATOM 358 CG GLU A 454 3.783 2.048 9.024 1.00 15.00 C ATOM 359 CD GLU A 454 4.458 0.997 9.880 1.00 15.00 C ATOM 360 OE1 GLU A 454 3.747 0.130 10.433 1.00 15.00 O ATOM 361 OE2 GLU A 454 5.695 1.046 10.019 1.00 15.00 O1- ATOM 0 H GLU A 454 4.732 3.471 6.210 1.00 15.00 H new ATOM 0 HA GLU A 454 5.661 0.974 7.428 1.00 15.00 H new ATOM 0 HB2 GLU A 454 2.963 2.323 7.072 1.00 15.00 H new ATOM 0 HB3 GLU A 454 3.089 0.647 7.570 1.00 15.00 H new ATOM 0 HG2 GLU A 454 4.373 2.964 9.049 1.00 15.00 H new ATOM 0 HG3 GLU A 454 2.808 2.285 9.449 1.00 15.00 H new ATOM 368 N SER A 455 5.082 -0.608 5.620 1.00 15.00 N ATOM 369 CA SER A 455 4.775 -1.553 4.568 1.00 15.00 C ATOM 370 C SER A 455 3.534 -2.350 4.963 1.00 15.00 C ATOM 371 O SER A 455 3.605 -3.247 5.805 1.00 15.00 O ATOM 372 CB SER A 455 5.973 -2.480 4.329 1.00 15.00 C ATOM 373 OG SER A 455 5.761 -3.343 3.225 1.00 15.00 O ATOM 0 H SER A 455 5.628 -0.996 6.390 1.00 15.00 H new ATOM 0 HA SER A 455 4.573 -1.022 3.638 1.00 15.00 H new ATOM 0 HB2 SER A 455 6.867 -1.881 4.155 1.00 15.00 H new ATOM 0 HB3 SER A 455 6.157 -3.074 5.224 1.00 15.00 H new ATOM 0 HG SER A 455 6.400 -4.085 3.262 1.00 15.00 H new ATOM 379 N THR A 456 2.391 -1.993 4.392 1.00 15.00 N ATOM 380 CA THR A 456 1.140 -2.646 4.736 1.00 15.00 C ATOM 381 C THR A 456 0.573 -3.355 3.519 1.00 15.00 C ATOM 382 O THR A 456 0.604 -2.839 2.404 1.00 15.00 O ATOM 383 CB THR A 456 0.100 -1.662 5.336 1.00 15.00 C ATOM 384 OG1 THR A 456 -1.150 -2.331 5.563 1.00 15.00 O ATOM 385 CG2 THR A 456 -0.123 -0.456 4.435 1.00 15.00 C ATOM 0 H THR A 456 2.307 -1.257 3.691 1.00 15.00 H new ATOM 0 HA THR A 456 1.357 -3.380 5.512 1.00 15.00 H new ATOM 0 HB THR A 456 0.502 -1.307 6.285 1.00 15.00 H new ATOM 0 HG1 THR A 456 -0.987 -3.181 6.023 1.00 15.00 H new ATOM 0 HG21 THR A 456 -0.858 0.208 4.891 1.00 15.00 H new ATOM 0 HG22 THR A 456 0.818 0.079 4.304 1.00 15.00 H new ATOM 0 HG23 THR A 456 -0.489 -0.790 3.464 1.00 15.00 H new ATOM 393 N TRP A 457 0.093 -4.562 3.736 1.00 15.00 N ATOM 394 CA TRP A 457 -0.328 -5.422 2.649 1.00 15.00 C ATOM 395 C TRP A 457 -1.826 -5.639 2.757 1.00 15.00 C ATOM 396 O TRP A 457 -2.412 -6.540 2.150 1.00 15.00 O ATOM 397 CB TRP A 457 0.512 -6.713 2.696 1.00 15.00 C ATOM 398 CG TRP A 457 1.967 -6.390 2.472 1.00 15.00 C ATOM 399 CD1 TRP A 457 2.735 -5.568 3.247 1.00 15.00 C ATOM 400 CD2 TRP A 457 2.825 -6.844 1.414 1.00 15.00 C ATOM 401 NE1 TRP A 457 3.975 -5.419 2.704 1.00 15.00 N ATOM 402 CE2 TRP A 457 4.068 -6.199 1.595 1.00 15.00 C ATOM 403 CE3 TRP A 457 2.672 -7.710 0.327 1.00 15.00 C ATOM 404 CZ2 TRP A 457 5.139 -6.378 0.735 1.00 15.00 C ATOM 405 CZ3 TRP A 457 3.748 -7.901 -0.525 1.00 15.00 C ATOM 406 CH2 TRP A 457 4.965 -7.231 -0.322 1.00 15.00 C ATOM 0 H TRP A 457 -0.016 -4.972 4.663 1.00 15.00 H new ATOM 0 HA TRP A 457 -0.154 -4.977 1.669 1.00 15.00 H new ATOM 0 HB2 TRP A 457 0.384 -7.205 3.660 1.00 15.00 H new ATOM 0 HB3 TRP A 457 0.164 -7.411 1.934 1.00 15.00 H new ATOM 0 HD1 TRP A 457 2.405 -5.101 4.163 1.00 15.00 H new ATOM 0 HE1 TRP A 457 4.714 -4.819 3.070 1.00 15.00 H new ATOM 0 HE3 TRP A 457 1.735 -8.219 0.155 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 6.076 -5.864 0.892 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 3.649 -8.578 -1.361 1.00 15.00 H new ATOM 0 HH2 TRP A 457 5.780 -7.391 -1.013 1.00 15.00 H new ATOM 417 N GLU A 458 -2.428 -4.727 3.510 1.00 15.00 N ATOM 418 CA GLU A 458 -3.862 -4.638 3.680 1.00 15.00 C ATOM 419 C GLU A 458 -4.328 -3.326 3.049 1.00 15.00 C ATOM 420 O GLU A 458 -3.609 -2.329 3.106 1.00 15.00 O ATOM 421 CB GLU A 458 -4.225 -4.660 5.174 1.00 15.00 C ATOM 422 CG GLU A 458 -3.700 -5.868 5.950 1.00 15.00 C ATOM 423 CD GLU A 458 -2.202 -5.819 6.213 1.00 15.00 C ATOM 424 OE1 GLU A 458 -1.737 -4.871 6.881 1.00 15.00 O1- ATOM 425 OE2 GLU A 458 -1.480 -6.733 5.758 1.00 15.00 O ATOM 0 H GLU A 458 -1.915 -4.014 4.029 1.00 15.00 H new ATOM 0 HA GLU A 458 -4.350 -5.487 3.201 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -3.839 -3.753 5.639 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -5.310 -4.630 5.269 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -4.226 -5.934 6.903 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -3.933 -6.776 5.394 1.00 15.00 H new ATOM 432 N LYS A 459 -5.518 -3.317 2.463 1.00 15.00 N ATOM 433 CA LYS A 459 -6.009 -2.141 1.742 1.00 15.00 C ATOM 434 C LYS A 459 -6.415 -1.010 2.703 1.00 15.00 C ATOM 435 O LYS A 459 -7.399 -1.135 3.435 1.00 15.00 O ATOM 436 CB LYS A 459 -7.180 -2.539 0.840 1.00 15.00 C ATOM 437 CG LYS A 459 -6.777 -3.531 -0.241 1.00 15.00 C ATOM 438 CD LYS A 459 -7.972 -4.040 -1.029 1.00 15.00 C ATOM 439 CE LYS A 459 -7.536 -5.023 -2.105 1.00 15.00 C ATOM 440 NZ LYS A 459 -8.692 -5.635 -2.812 1.00 15.00 N1+ ATOM 0 H LYS A 459 -6.163 -4.107 2.470 1.00 15.00 H new ATOM 0 HA LYS A 459 -5.197 -1.757 1.124 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -7.972 -2.974 1.450 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -7.593 -1.645 0.372 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -6.071 -3.056 -0.922 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -6.260 -4.374 0.217 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -8.678 -4.524 -0.354 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -8.494 -3.200 -1.488 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -6.901 -4.510 -2.827 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -6.932 -5.809 -1.652 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -8.346 -6.297 -3.535 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -9.285 -6.148 -2.129 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -9.255 -4.889 -3.267 1.00 15.00 H new ATOM 454 N PRO A 460 -5.646 0.107 2.721 1.00 15.00 N ATOM 455 CA PRO A 460 -5.912 1.253 3.609 1.00 15.00 C ATOM 456 C PRO A 460 -7.205 1.998 3.275 1.00 15.00 C ATOM 457 O PRO A 460 -7.528 2.227 2.108 1.00 15.00 O ATOM 458 CB PRO A 460 -4.715 2.189 3.382 1.00 15.00 C ATOM 459 CG PRO A 460 -3.693 1.379 2.669 1.00 15.00 C ATOM 460 CD PRO A 460 -4.444 0.334 1.898 1.00 15.00 C ATOM 0 HA PRO A 460 -6.033 0.914 4.638 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -5.005 3.058 2.792 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -4.326 2.562 4.329 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -3.100 2.003 2.001 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -3.001 0.919 3.374 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -4.701 0.679 0.897 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -3.859 -0.578 1.780 1.00 15.00 H new ATOM 468 N GLN A 461 -7.908 2.420 4.322 1.00 15.00 N ATOM 469 CA GLN A 461 -9.147 3.188 4.187 1.00 15.00 C ATOM 470 C GLN A 461 -8.887 4.586 3.610 1.00 15.00 C ATOM 471 O GLN A 461 -9.795 5.237 3.091 1.00 15.00 O ATOM 472 CB GLN A 461 -9.823 3.313 5.560 1.00 15.00 C ATOM 473 CG GLN A 461 -11.045 4.216 5.583 1.00 15.00 C ATOM 474 CD GLN A 461 -11.502 4.532 6.993 1.00 15.00 C ATOM 475 OE1 GLN A 461 -12.331 3.827 7.565 1.00 15.00 O ATOM 476 NE2 GLN A 461 -10.947 5.585 7.574 1.00 15.00 N ATOM 0 H GLN A 461 -7.637 2.241 5.289 1.00 15.00 H new ATOM 0 HA GLN A 461 -9.800 2.657 3.494 1.00 15.00 H new ATOM 0 HB2 GLN A 461 -10.116 2.319 5.898 1.00 15.00 H new ATOM 0 HB3 GLN A 461 -9.094 3.692 6.276 1.00 15.00 H new ATOM 0 HG2 GLN A 461 -10.817 5.145 5.061 1.00 15.00 H new ATOM 0 HG3 GLN A 461 -11.859 3.736 5.039 1.00 15.00 H new ATOM 0 HE21 GLN A 461 -10.263 6.146 7.067 1.00 15.00 H new ATOM 0 HE22 GLN A 461 -11.204 5.835 8.529 1.00 15.00 H new