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 Single : A 436 THR OG1 : rot 89:sc= 0.463 USER MOD Single : A 439 LYS NZ :NH3+ -149:sc= -0.153 (180deg=-0.648) USER MOD Single : A 440 THR OG1 : rot -36:sc= -0.1 USER MOD Single : A 444 LYS NZ :NH3+ -166:sc= 1.21 (180deg=0.875) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 446 TYR OH : rot 180:sc= -1.31! USER MOD Single : A 447 TYR OH : rot -164:sc= 1.22 USER MOD Single : A 448 TYR OH : rot 180:sc= -0.159 USER MOD Single : A 449 ASN : amide:sc= -9.58! C(o=-9.6!,f=-16!) USER MOD Single : A 450 ASN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 452 THR OG1 : rot 118:sc= 1.29 USER MOD Single : A 455 SER OG : rot 180:sc= 0.973 USER MOD Single : A 456 THR OG1 : rot -86:sc= 0.529 USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 461 GLN : amide:sc= -2.31! C(o=-2.3!,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 27 N TRP A 435 0.581 6.730 -0.837 1.00 15.00 N ATOM 28 CA TRP A 435 0.132 5.347 -0.866 1.00 15.00 C ATOM 29 C TRP A 435 0.640 4.661 -2.125 1.00 15.00 C ATOM 30 O TRP A 435 0.217 4.991 -3.231 1.00 15.00 O ATOM 31 CB TRP A 435 -1.401 5.271 -0.800 1.00 15.00 C ATOM 32 CG TRP A 435 -1.979 6.076 0.325 1.00 15.00 C ATOM 33 CD1 TRP A 435 -2.791 7.170 0.224 1.00 15.00 C ATOM 34 CD2 TRP A 435 -1.754 5.874 1.722 1.00 15.00 C ATOM 35 NE1 TRP A 435 -3.085 7.654 1.476 1.00 15.00 N ATOM 36 CE2 TRP A 435 -2.457 6.880 2.409 1.00 15.00 C ATOM 37 CE3 TRP A 435 -1.024 4.942 2.458 1.00 15.00 C ATOM 38 CZ2 TRP A 435 -2.449 6.979 3.797 1.00 15.00 C ATOM 39 CZ3 TRP A 435 -1.010 5.046 3.833 1.00 15.00 C ATOM 40 CH2 TRP A 435 -1.714 6.060 4.491 1.00 15.00 C ATOM 0 HA TRP A 435 0.537 4.833 0.006 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -1.818 5.624 -1.743 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -1.703 4.230 -0.687 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -3.149 7.592 -0.703 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -3.676 8.461 1.676 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -0.479 4.153 1.961 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -3.003 7.753 4.307 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -0.445 4.331 4.413 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.676 6.118 5.569 1.00 15.00 H new ATOM 51 N THR A 436 1.563 3.729 -1.956 1.00 15.00 N ATOM 52 CA THR A 436 2.102 2.987 -3.081 1.00 15.00 C ATOM 53 C THR A 436 1.279 1.739 -3.332 1.00 15.00 C ATOM 54 O THR A 436 1.469 0.723 -2.663 1.00 15.00 O ATOM 55 CB THR A 436 3.566 2.562 -2.844 1.00 15.00 C ATOM 56 OG1 THR A 436 4.376 3.717 -2.580 1.00 15.00 O ATOM 57 CG2 THR A 436 4.119 1.796 -4.046 1.00 15.00 C ATOM 0 H THR A 436 1.954 3.469 -1.050 1.00 15.00 H new ATOM 0 HA THR A 436 2.063 3.652 -3.944 1.00 15.00 H new ATOM 0 HB THR A 436 3.592 1.899 -1.979 1.00 15.00 H new ATOM 0 HG1 THR A 436 4.372 3.906 -1.618 1.00 15.00 H new ATOM 0 HG21 THR A 436 5.152 1.509 -3.851 1.00 15.00 H new ATOM 0 HG22 THR A 436 3.520 0.901 -4.214 1.00 15.00 H new ATOM 0 HG23 THR A 436 4.080 2.431 -4.931 1.00 15.00 H new ATOM 65 N GLU A 437 0.345 1.831 -4.271 1.00 15.00 N ATOM 66 CA GLU A 437 -0.391 0.665 -4.711 1.00 15.00 C ATOM 67 C GLU A 437 0.352 0.037 -5.876 1.00 15.00 C ATOM 68 O GLU A 437 0.180 0.434 -7.030 1.00 15.00 O ATOM 69 CB GLU A 437 -1.825 1.012 -5.125 1.00 15.00 C ATOM 70 CG GLU A 437 -2.621 -0.199 -5.596 1.00 15.00 C ATOM 71 CD GLU A 437 -4.001 0.159 -6.102 1.00 15.00 C ATOM 72 OE1 GLU A 437 -4.127 0.517 -7.289 1.00 15.00 O ATOM 73 OE2 GLU A 437 -4.972 0.062 -5.318 1.00 15.00 O1- ATOM 0 H GLU A 437 0.084 2.700 -4.737 1.00 15.00 H new ATOM 0 HA GLU A 437 -0.462 -0.036 -3.879 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -2.339 1.471 -4.281 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -1.797 1.754 -5.923 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -2.069 -0.703 -6.389 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -2.715 -0.907 -4.773 1.00 15.00 H new ATOM 80 N ARG A 438 1.223 -0.894 -5.562 1.00 15.00 N ATOM 81 CA ARG A 438 2.033 -1.535 -6.571 1.00 15.00 C ATOM 82 C ARG A 438 1.793 -3.029 -6.526 1.00 15.00 C ATOM 83 O ARG A 438 2.070 -3.679 -5.516 1.00 15.00 O ATOM 84 CB ARG A 438 3.507 -1.219 -6.328 1.00 15.00 C ATOM 85 CG ARG A 438 4.430 -1.610 -7.467 1.00 15.00 C ATOM 86 CD ARG A 438 5.873 -1.329 -7.099 1.00 15.00 C ATOM 87 NE ARG A 438 6.799 -1.607 -8.191 1.00 15.00 N ATOM 88 CZ ARG A 438 7.992 -2.166 -8.017 1.00 15.00 C ATOM 89 NH1 ARG A 438 8.386 -2.516 -6.797 1.00 15.00 N1+ ATOM 90 NH2 ARG A 438 8.794 -2.353 -9.056 1.00 15.00 N ATOM 0 H ARG A 438 1.389 -1.225 -4.612 1.00 15.00 H new ATOM 0 HA ARG A 438 1.760 -1.161 -7.558 1.00 15.00 H new ATOM 0 HB2 ARG A 438 3.611 -0.150 -6.144 1.00 15.00 H new ATOM 0 HB3 ARG A 438 3.831 -1.732 -5.422 1.00 15.00 H new ATOM 0 HG2 ARG A 438 4.306 -2.668 -7.697 1.00 15.00 H new ATOM 0 HG3 ARG A 438 4.163 -1.055 -8.367 1.00 15.00 H new ATOM 0 HD2 ARG A 438 5.971 -0.285 -6.803 1.00 15.00 H new ATOM 0 HD3 ARG A 438 6.147 -1.933 -6.234 1.00 15.00 H new ATOM 0 HE ARG A 438 6.516 -1.359 -9.139 1.00 15.00 H new ATOM 0 HH11 ARG A 438 7.773 -2.355 -5.998 1.00 15.00 H new ATOM 0 HH12 ARG A 438 9.301 -2.945 -6.660 1.00 15.00 H new ATOM 0 HH21 ARG A 438 8.495 -2.068 -9.989 1.00 15.00 H new ATOM 0 HH22 ARG A 438 9.710 -2.782 -8.923 1.00 15.00 H new ATOM 104 N LYS A 439 1.254 -3.575 -7.597 1.00 15.00 N ATOM 105 CA LYS A 439 0.946 -4.985 -7.606 1.00 15.00 C ATOM 106 C LYS A 439 2.036 -5.766 -8.327 1.00 15.00 C ATOM 107 O LYS A 439 2.349 -5.522 -9.496 1.00 15.00 O ATOM 108 CB LYS A 439 -0.462 -5.262 -8.179 1.00 15.00 C ATOM 109 CG LYS A 439 -0.550 -5.447 -9.688 1.00 15.00 C ATOM 110 CD LYS A 439 -0.165 -4.197 -10.456 1.00 15.00 C ATOM 111 CE LYS A 439 -0.218 -4.445 -11.952 1.00 15.00 C ATOM 112 NZ LYS A 439 0.546 -5.661 -12.344 1.00 15.00 N1+ ATOM 0 H LYS A 439 1.025 -3.074 -8.455 1.00 15.00 H new ATOM 0 HA LYS A 439 0.924 -5.335 -6.574 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -0.856 -6.159 -7.700 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -1.115 -4.436 -7.896 1.00 15.00 H new ATOM 0 HG2 LYS A 439 0.102 -6.267 -9.988 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -1.567 -5.734 -9.956 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -0.839 -3.382 -10.194 1.00 15.00 H new ATOM 0 HD3 LYS A 439 0.839 -3.884 -10.170 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -1.257 -4.553 -12.265 1.00 15.00 H new ATOM 0 HE3 LYS A 439 0.185 -3.579 -12.477 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 0.933 -5.534 -13.301 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 1.325 -5.813 -11.672 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -0.086 -6.487 -12.333 1.00 15.00 H new ATOM 126 N THR A 440 2.645 -6.680 -7.601 1.00 15.00 N ATOM 127 CA THR A 440 3.643 -7.553 -8.180 1.00 15.00 C ATOM 128 C THR A 440 2.977 -8.809 -8.731 1.00 15.00 C ATOM 129 O THR A 440 2.062 -9.364 -8.109 1.00 15.00 O ATOM 130 CB THR A 440 4.722 -7.946 -7.145 1.00 15.00 C ATOM 131 OG1 THR A 440 4.120 -8.599 -6.015 1.00 15.00 O ATOM 132 CG2 THR A 440 5.490 -6.721 -6.666 1.00 15.00 C ATOM 0 H THR A 440 2.466 -6.837 -6.609 1.00 15.00 H new ATOM 0 HA THR A 440 4.133 -7.011 -8.989 1.00 15.00 H new ATOM 0 HB THR A 440 5.416 -8.630 -7.633 1.00 15.00 H new ATOM 0 HG1 THR A 440 3.248 -8.192 -5.828 1.00 15.00 H new ATOM 0 HG21 THR A 440 6.243 -7.025 -5.939 1.00 15.00 H new ATOM 0 HG22 THR A 440 5.978 -6.243 -7.515 1.00 15.00 H new ATOM 0 HG23 THR A 440 4.799 -6.018 -6.201 1.00 15.00 H new ATOM 140 N ALA A 441 3.437 -9.252 -9.902 1.00 15.00 N ATOM 141 CA ALA A 441 2.860 -10.412 -10.578 1.00 15.00 C ATOM 142 C ALA A 441 3.148 -11.700 -9.812 1.00 15.00 C ATOM 143 O ALA A 441 2.792 -12.793 -10.249 1.00 15.00 O ATOM 144 CB ALA A 441 3.383 -10.508 -12.002 1.00 15.00 C ATOM 0 H ALA A 441 4.213 -8.820 -10.404 1.00 15.00 H new ATOM 0 HA ALA A 441 1.779 -10.280 -10.610 1.00 15.00 H new ATOM 0 HB1 ALA A 441 2.944 -11.377 -12.493 1.00 15.00 H new ATOM 0 HB2 ALA A 441 3.112 -9.606 -12.551 1.00 15.00 H new ATOM 0 HB3 ALA A 441 4.468 -10.610 -11.985 1.00 15.00 H new ATOM 150 N ASP A 442 3.803 -11.556 -8.669 1.00 15.00 N ATOM 151 CA ASP A 442 3.998 -12.654 -7.737 1.00 15.00 C ATOM 152 C ASP A 442 2.668 -13.019 -7.071 1.00 15.00 C ATOM 153 O ASP A 442 2.558 -14.016 -6.360 1.00 15.00 O ATOM 154 CB ASP A 442 5.042 -12.261 -6.688 1.00 15.00 C ATOM 155 CG ASP A 442 5.301 -13.351 -5.671 1.00 15.00 C ATOM 156 OD1 ASP A 442 5.895 -14.386 -6.038 1.00 15.00 O1- ATOM 157 OD2 ASP A 442 4.921 -13.173 -4.499 1.00 15.00 O ATOM 0 H ASP A 442 4.214 -10.674 -8.363 1.00 15.00 H new ATOM 0 HA ASP A 442 4.360 -13.528 -8.278 1.00 15.00 H new ATOM 0 HB2 ASP A 442 5.977 -12.011 -7.190 1.00 15.00 H new ATOM 0 HB3 ASP A 442 4.708 -11.362 -6.171 1.00 15.00 H new ATOM 162 N GLY A 443 1.656 -12.199 -7.329 1.00 15.00 N ATOM 163 CA GLY A 443 0.332 -12.458 -6.803 1.00 15.00 C ATOM 164 C GLY A 443 0.109 -11.813 -5.455 1.00 15.00 C ATOM 165 O GLY A 443 -0.663 -12.318 -4.638 1.00 15.00 O ATOM 0 H GLY A 443 1.731 -11.355 -7.897 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -0.414 -12.089 -7.507 1.00 15.00 H new ATOM 0 HA3 GLY A 443 0.183 -13.534 -6.716 1.00 15.00 H new ATOM 169 N LYS A 444 0.776 -10.693 -5.220 1.00 15.00 N ATOM 170 CA LYS A 444 0.614 -9.968 -3.970 1.00 15.00 C ATOM 171 C LYS A 444 0.689 -8.462 -4.198 1.00 15.00 C ATOM 172 O LYS A 444 1.637 -7.956 -4.809 1.00 15.00 O ATOM 173 CB LYS A 444 1.656 -10.406 -2.929 1.00 15.00 C ATOM 174 CG LYS A 444 3.098 -10.395 -3.422 1.00 15.00 C ATOM 175 CD LYS A 444 4.081 -10.440 -2.254 1.00 15.00 C ATOM 176 CE LYS A 444 3.908 -11.691 -1.402 1.00 15.00 C ATOM 177 NZ LYS A 444 4.639 -12.860 -1.956 1.00 15.00 N1+ ATOM 0 H LYS A 444 1.432 -10.268 -5.876 1.00 15.00 H new ATOM 0 HA LYS A 444 -0.375 -10.208 -3.579 1.00 15.00 H new ATOM 0 HB2 LYS A 444 1.579 -9.751 -2.061 1.00 15.00 H new ATOM 0 HB3 LYS A 444 1.410 -11.413 -2.591 1.00 15.00 H new ATOM 0 HG2 LYS A 444 3.268 -11.250 -4.077 1.00 15.00 H new ATOM 0 HG3 LYS A 444 3.275 -9.498 -4.016 1.00 15.00 H new ATOM 0 HD2 LYS A 444 5.100 -10.403 -2.638 1.00 15.00 H new ATOM 0 HD3 LYS A 444 3.942 -9.556 -1.631 1.00 15.00 H new ATOM 0 HE2 LYS A 444 4.262 -11.490 -0.391 1.00 15.00 H new ATOM 0 HE3 LYS A 444 2.848 -11.932 -1.326 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 4.308 -13.729 -1.490 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 4.463 -12.927 -2.979 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 5.659 -12.744 -1.787 1.00 15.00 H new ATOM 191 N THR A 445 -0.320 -7.754 -3.711 1.00 15.00 N ATOM 192 CA THR A 445 -0.337 -6.305 -3.787 1.00 15.00 C ATOM 193 C THR A 445 0.172 -5.717 -2.489 1.00 15.00 C ATOM 194 O THR A 445 -0.296 -6.090 -1.412 1.00 15.00 O ATOM 195 CB THR A 445 -1.755 -5.764 -4.045 1.00 15.00 C ATOM 196 OG1 THR A 445 -2.449 -6.631 -4.954 1.00 15.00 O ATOM 197 CG2 THR A 445 -1.702 -4.358 -4.631 1.00 15.00 C ATOM 0 H THR A 445 -1.138 -8.163 -3.259 1.00 15.00 H new ATOM 0 HA THR A 445 0.305 -6.015 -4.619 1.00 15.00 H new ATOM 0 HB THR A 445 -2.284 -5.727 -3.093 1.00 15.00 H new ATOM 0 HG1 THR A 445 -3.351 -6.283 -5.113 1.00 15.00 H new ATOM 0 HG21 THR A 445 -2.716 -3.998 -4.804 1.00 15.00 H new ATOM 0 HG22 THR A 445 -1.195 -3.692 -3.933 1.00 15.00 H new ATOM 0 HG23 THR A 445 -1.157 -4.378 -5.575 1.00 15.00 H new ATOM 205 N TYR A 446 1.129 -4.812 -2.575 1.00 15.00 N ATOM 206 CA TYR A 446 1.623 -4.171 -1.379 1.00 15.00 C ATOM 207 C TYR A 446 1.410 -2.685 -1.436 1.00 15.00 C ATOM 208 O TYR A 446 1.638 -2.044 -2.464 1.00 15.00 O ATOM 209 CB TYR A 446 3.096 -4.477 -1.129 1.00 15.00 C ATOM 210 CG TYR A 446 4.104 -3.778 -2.015 1.00 15.00 C ATOM 211 CD1 TYR A 446 4.339 -4.188 -3.321 1.00 15.00 C ATOM 212 CD2 TYR A 446 4.854 -2.720 -1.515 1.00 15.00 C ATOM 213 CE1 TYR A 446 5.295 -3.561 -4.101 1.00 15.00 C ATOM 214 CE2 TYR A 446 5.801 -2.087 -2.289 1.00 15.00 C ATOM 215 CZ TYR A 446 6.020 -2.511 -3.579 1.00 15.00 C ATOM 216 OH TYR A 446 6.976 -1.891 -4.350 1.00 15.00 O ATOM 0 H TYR A 446 1.570 -4.511 -3.444 1.00 15.00 H new ATOM 0 HA TYR A 446 1.051 -4.580 -0.546 1.00 15.00 H new ATOM 0 HB2 TYR A 446 3.323 -4.225 -0.093 1.00 15.00 H new ATOM 0 HB3 TYR A 446 3.241 -5.552 -1.234 1.00 15.00 H new ATOM 0 HD1 TYR A 446 3.768 -5.007 -3.733 1.00 15.00 H new ATOM 0 HD2 TYR A 446 4.691 -2.388 -0.500 1.00 15.00 H new ATOM 0 HE1 TYR A 446 5.472 -3.893 -5.113 1.00 15.00 H new ATOM 0 HE2 TYR A 446 6.369 -1.262 -1.885 1.00 15.00 H new ATOM 0 HH TYR A 446 7.395 -1.170 -3.835 1.00 15.00 H new ATOM 226 N TYR A 447 0.969 -2.148 -0.325 1.00 15.00 N ATOM 227 CA TYR A 447 0.837 -0.729 -0.179 1.00 15.00 C ATOM 228 C TYR A 447 1.933 -0.213 0.742 1.00 15.00 C ATOM 229 O TYR A 447 1.854 -0.333 1.965 1.00 15.00 O ATOM 230 CB TYR A 447 -0.550 -0.365 0.358 1.00 15.00 C ATOM 231 CG TYR A 447 -1.693 -0.658 -0.597 1.00 15.00 C ATOM 232 CD1 TYR A 447 -2.070 -1.966 -0.904 1.00 15.00 C ATOM 233 CD2 TYR A 447 -2.410 0.381 -1.179 1.00 15.00 C ATOM 234 CE1 TYR A 447 -3.120 -2.221 -1.761 1.00 15.00 C ATOM 235 CE2 TYR A 447 -3.466 0.128 -2.032 1.00 15.00 C ATOM 236 CZ TYR A 447 -3.817 -1.172 -2.319 1.00 15.00 C ATOM 237 OH TYR A 447 -4.873 -1.423 -3.166 1.00 15.00 O ATOM 0 H TYR A 447 0.694 -2.684 0.498 1.00 15.00 H new ATOM 0 HA TYR A 447 0.944 -0.256 -1.155 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -0.721 -0.910 1.286 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.563 0.697 0.605 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -1.531 -2.792 -0.464 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -2.137 1.403 -0.960 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -3.395 -3.239 -1.994 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -4.015 0.947 -2.473 1.00 15.00 H new ATOM 0 HH TYR A 447 -5.092 -0.609 -3.666 1.00 15.00 H new ATOM 247 N TYR A 448 2.985 0.308 0.140 1.00 15.00 N ATOM 248 CA TYR A 448 4.049 0.952 0.896 1.00 15.00 C ATOM 249 C TYR A 448 3.737 2.437 1.076 1.00 15.00 C ATOM 250 O TYR A 448 3.600 3.199 0.117 1.00 15.00 O ATOM 251 CB TYR A 448 5.390 0.748 0.176 1.00 15.00 C ATOM 252 CG TYR A 448 6.528 1.626 0.663 1.00 15.00 C ATOM 253 CD1 TYR A 448 6.738 1.873 2.018 1.00 15.00 C ATOM 254 CD2 TYR A 448 7.401 2.205 -0.246 1.00 15.00 C ATOM 255 CE1 TYR A 448 7.787 2.672 2.443 1.00 15.00 C ATOM 256 CE2 TYR A 448 8.447 3.001 0.170 1.00 15.00 C ATOM 257 CZ TYR A 448 8.635 3.231 1.513 1.00 15.00 C ATOM 258 OH TYR A 448 9.683 4.021 1.924 1.00 15.00 O ATOM 0 H TYR A 448 3.128 0.299 -0.870 1.00 15.00 H new ATOM 0 HA TYR A 448 4.119 0.501 1.886 1.00 15.00 H new ATOM 0 HB2 TYR A 448 5.686 -0.295 0.284 1.00 15.00 H new ATOM 0 HB3 TYR A 448 5.243 0.929 -0.889 1.00 15.00 H new ATOM 0 HD1 TYR A 448 6.073 1.435 2.748 1.00 15.00 H new ATOM 0 HD2 TYR A 448 7.258 2.029 -1.302 1.00 15.00 H new ATOM 0 HE1 TYR A 448 7.939 2.855 3.496 1.00 15.00 H new ATOM 0 HE2 TYR A 448 9.115 3.442 -0.555 1.00 15.00 H new ATOM 0 HH TYR A 448 10.183 4.334 1.142 1.00 15.00 H new ATOM 268 N ASN A 449 3.602 2.810 2.337 1.00 15.00 N ATOM 269 CA ASN A 449 3.147 4.131 2.739 1.00 15.00 C ATOM 270 C ASN A 449 4.308 5.065 3.064 1.00 15.00 C ATOM 271 O ASN A 449 5.209 4.710 3.823 1.00 15.00 O ATOM 272 CB ASN A 449 2.238 3.984 3.961 1.00 15.00 C ATOM 273 CG ASN A 449 2.270 5.190 4.875 1.00 15.00 C ATOM 274 OD1 ASN A 449 3.042 5.246 5.830 1.00 15.00 O ATOM 275 ND2 ASN A 449 1.452 6.171 4.572 1.00 15.00 N ATOM 0 H ASN A 449 3.809 2.194 3.123 1.00 15.00 H new ATOM 0 HA ASN A 449 2.603 4.576 1.906 1.00 15.00 H new ATOM 0 HB2 ASN A 449 1.214 3.817 3.626 1.00 15.00 H new ATOM 0 HB3 ASN A 449 2.538 3.101 4.525 1.00 15.00 H new ATOM 0 HD21 ASN A 449 1.442 7.020 5.138 1.00 15.00 H new ATOM 0 HD22 ASN A 449 0.827 6.085 3.771 1.00 15.00 H new ATOM 282 N ASN A 450 4.230 6.285 2.537 1.00 15.00 N ATOM 283 CA ASN A 450 5.275 7.286 2.734 1.00 15.00 C ATOM 284 C ASN A 450 4.901 8.246 3.860 1.00 15.00 C ATOM 285 O ASN A 450 5.681 9.128 4.218 1.00 15.00 O ATOM 286 CB ASN A 450 5.519 8.086 1.449 1.00 15.00 C ATOM 287 CG ASN A 450 6.052 7.237 0.308 1.00 15.00 C ATOM 288 OD1 ASN A 450 6.713 6.224 0.528 1.00 15.00 O ATOM 289 ND2 ASN A 450 5.781 7.654 -0.921 1.00 15.00 N ATOM 0 H ASN A 450 3.448 6.605 1.966 1.00 15.00 H new ATOM 0 HA ASN A 450 6.189 6.755 3.002 1.00 15.00 H new ATOM 0 HB2 ASN A 450 4.586 8.556 1.139 1.00 15.00 H new ATOM 0 HB3 ASN A 450 6.226 8.889 1.657 1.00 15.00 H new ATOM 0 HD21 ASN A 450 6.125 7.129 -1.725 1.00 15.00 H new ATOM 0 HD22 ASN A 450 5.229 8.500 -1.062 1.00 15.00 H new ATOM 296 N ARG A 451 3.700 8.080 4.409 1.00 15.00 N ATOM 297 CA ARG A 451 3.245 8.937 5.505 1.00 15.00 C ATOM 298 C ARG A 451 3.997 8.640 6.795 1.00 15.00 C ATOM 299 O ARG A 451 4.500 9.548 7.452 1.00 15.00 O ATOM 300 CB ARG A 451 1.741 8.839 5.721 1.00 15.00 C ATOM 301 CG ARG A 451 0.961 9.758 4.800 1.00 15.00 C ATOM 302 CD ARG A 451 -0.531 9.508 4.875 1.00 15.00 C ATOM 303 NE ARG A 451 -1.049 9.561 6.241 1.00 15.00 N ATOM 304 CZ ARG A 451 -2.338 9.708 6.524 1.00 15.00 C ATOM 305 NH1 ARG A 451 -3.209 9.879 5.540 1.00 15.00 N1+ ATOM 306 NH2 ARG A 451 -2.756 9.695 7.786 1.00 15.00 N ATOM 0 H ARG A 451 3.029 7.369 4.118 1.00 15.00 H new ATOM 0 HA ARG A 451 3.467 9.963 5.213 1.00 15.00 H new ATOM 0 HB2 ARG A 451 1.420 7.810 5.559 1.00 15.00 H new ATOM 0 HB3 ARG A 451 1.509 9.086 6.757 1.00 15.00 H new ATOM 0 HG2 ARG A 451 1.168 10.795 5.063 1.00 15.00 H new ATOM 0 HG3 ARG A 451 1.301 9.616 3.774 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -1.049 10.249 4.266 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -0.753 8.531 4.445 1.00 15.00 H new ATOM 0 HE ARG A 451 -0.388 9.481 7.014 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -2.888 9.897 4.572 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -4.201 9.992 5.751 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -2.085 9.572 8.544 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -3.748 9.809 7.996 1.00 15.00 H new ATOM 320 N THR A 452 4.061 7.373 7.162 1.00 15.00 N ATOM 321 CA THR A 452 4.776 6.974 8.362 1.00 15.00 C ATOM 322 C THR A 452 5.905 5.998 8.024 1.00 15.00 C ATOM 323 O THR A 452 6.642 5.559 8.915 1.00 15.00 O ATOM 324 CB THR A 452 3.823 6.310 9.373 1.00 15.00 C ATOM 325 OG1 THR A 452 2.531 6.929 9.324 1.00 15.00 O ATOM 326 CG2 THR A 452 4.375 6.405 10.784 1.00 15.00 C ATOM 0 H THR A 452 3.629 6.605 6.649 1.00 15.00 H new ATOM 0 HA THR A 452 5.200 7.875 8.805 1.00 15.00 H new ATOM 0 HB THR A 452 3.731 5.258 9.102 1.00 15.00 H new ATOM 0 HG1 THR A 452 1.861 6.267 9.054 1.00 15.00 H new ATOM 0 HG21 THR A 452 3.683 5.929 11.478 1.00 15.00 H new ATOM 0 HG22 THR A 452 5.341 5.902 10.832 1.00 15.00 H new ATOM 0 HG23 THR A 452 4.498 7.453 11.057 1.00 15.00 H new ATOM 334 N LEU A 453 6.042 5.685 6.727 1.00 15.00 N ATOM 335 CA LEU A 453 6.965 4.642 6.251 1.00 15.00 C ATOM 336 C LEU A 453 6.402 3.268 6.595 1.00 15.00 C ATOM 337 O LEU A 453 7.141 2.315 6.858 1.00 15.00 O ATOM 338 CB LEU A 453 8.372 4.821 6.844 1.00 15.00 C ATOM 339 CG LEU A 453 9.339 5.696 6.036 1.00 15.00 C ATOM 340 CD1 LEU A 453 9.909 4.908 4.871 1.00 15.00 C ATOM 341 CD2 LEU A 453 8.642 6.942 5.519 1.00 15.00 C ATOM 0 H LEU A 453 5.519 6.145 5.981 1.00 15.00 H new ATOM 0 HA LEU A 453 7.059 4.730 5.169 1.00 15.00 H new ATOM 0 HB2 LEU A 453 8.272 5.251 7.841 1.00 15.00 H new ATOM 0 HB3 LEU A 453 8.821 3.835 6.965 1.00 15.00 H new ATOM 0 HG LEU A 453 10.150 6.002 6.697 1.00 15.00 H new ATOM 0 HD11 LEU A 453 10.594 5.539 4.305 1.00 15.00 H new ATOM 0 HD12 LEU A 453 10.446 4.038 5.248 1.00 15.00 H new ATOM 0 HD13 LEU A 453 9.097 4.580 4.222 1.00 15.00 H new ATOM 0 HD21 LEU A 453 9.349 7.545 4.950 1.00 15.00 H new ATOM 0 HD22 LEU A 453 7.811 6.653 4.875 1.00 15.00 H new ATOM 0 HD23 LEU A 453 8.265 7.523 6.360 1.00 15.00 H new ATOM 353 N GLU A 454 5.083 3.164 6.514 1.00 15.00 N ATOM 354 CA GLU A 454 4.372 1.961 6.933 1.00 15.00 C ATOM 355 C GLU A 454 4.158 1.024 5.759 1.00 15.00 C ATOM 356 O GLU A 454 3.581 1.411 4.750 1.00 15.00 O ATOM 357 CB GLU A 454 3.009 2.320 7.523 1.00 15.00 C ATOM 358 CG GLU A 454 3.080 3.209 8.745 1.00 15.00 C ATOM 359 CD GLU A 454 1.707 3.576 9.271 1.00 15.00 C ATOM 360 OE1 GLU A 454 1.125 2.768 10.024 1.00 15.00 O ATOM 361 OE2 GLU A 454 1.211 4.675 8.942 1.00 15.00 O1- ATOM 0 H GLU A 454 4.478 3.904 6.159 1.00 15.00 H new ATOM 0 HA GLU A 454 4.983 1.466 7.688 1.00 15.00 H new ATOM 0 HB2 GLU A 454 2.414 2.819 6.758 1.00 15.00 H new ATOM 0 HB3 GLU A 454 2.485 1.401 7.785 1.00 15.00 H new ATOM 0 HG2 GLU A 454 3.643 2.701 9.528 1.00 15.00 H new ATOM 0 HG3 GLU A 454 3.627 4.119 8.498 1.00 15.00 H new ATOM 368 N SER A 455 4.603 -0.205 5.886 1.00 15.00 N ATOM 369 CA SER A 455 4.298 -1.200 4.883 1.00 15.00 C ATOM 370 C SER A 455 3.004 -1.899 5.284 1.00 15.00 C ATOM 371 O SER A 455 2.943 -2.556 6.325 1.00 15.00 O ATOM 372 CB SER A 455 5.452 -2.201 4.753 1.00 15.00 C ATOM 373 OG SER A 455 5.403 -2.892 3.516 1.00 15.00 O ATOM 0 H SER A 455 5.171 -0.538 6.665 1.00 15.00 H new ATOM 0 HA SER A 455 4.170 -0.728 3.909 1.00 15.00 H new ATOM 0 HB2 SER A 455 6.403 -1.675 4.840 1.00 15.00 H new ATOM 0 HB3 SER A 455 5.408 -2.917 5.573 1.00 15.00 H new ATOM 0 HG SER A 455 6.152 -3.522 3.463 1.00 15.00 H new ATOM 379 N THR A 456 1.960 -1.723 4.486 1.00 15.00 N ATOM 380 CA THR A 456 0.663 -2.292 4.806 1.00 15.00 C ATOM 381 C THR A 456 0.144 -3.092 3.622 1.00 15.00 C ATOM 382 O THR A 456 0.063 -2.600 2.498 1.00 15.00 O ATOM 383 CB THR A 456 -0.368 -1.222 5.261 1.00 15.00 C ATOM 384 OG1 THR A 456 -1.674 -1.805 5.387 1.00 15.00 O ATOM 385 CG2 THR A 456 -0.422 -0.035 4.309 1.00 15.00 C ATOM 0 H THR A 456 1.988 -1.192 3.615 1.00 15.00 H new ATOM 0 HA THR A 456 0.797 -2.960 5.657 1.00 15.00 H new ATOM 0 HB THR A 456 -0.038 -0.853 6.232 1.00 15.00 H new ATOM 0 HG1 THR A 456 -2.122 -1.795 4.515 1.00 15.00 H new ATOM 0 HG21 THR A 456 -1.156 0.686 4.668 1.00 15.00 H new ATOM 0 HG22 THR A 456 0.559 0.438 4.262 1.00 15.00 H new ATOM 0 HG23 THR A 456 -0.707 -0.379 3.315 1.00 15.00 H new ATOM 393 N TRP A 457 -0.176 -4.343 3.884 1.00 15.00 N ATOM 394 CA TRP A 457 -0.502 -5.287 2.830 1.00 15.00 C ATOM 395 C TRP A 457 -1.984 -5.604 2.885 1.00 15.00 C ATOM 396 O TRP A 457 -2.489 -6.511 2.221 1.00 15.00 O ATOM 397 CB TRP A 457 0.424 -6.509 2.956 1.00 15.00 C ATOM 398 CG TRP A 457 1.848 -6.091 2.702 1.00 15.00 C ATOM 399 CD1 TRP A 457 2.553 -5.164 3.415 1.00 15.00 C ATOM 400 CD2 TRP A 457 2.731 -6.541 1.664 1.00 15.00 C ATOM 401 NE1 TRP A 457 3.779 -4.958 2.854 1.00 15.00 N ATOM 402 CE2 TRP A 457 3.924 -5.797 1.790 1.00 15.00 C ATOM 403 CE3 TRP A 457 2.633 -7.483 0.634 1.00 15.00 C ATOM 404 CZ2 TRP A 457 4.999 -5.951 0.927 1.00 15.00 C ATOM 405 CZ3 TRP A 457 3.711 -7.649 -0.218 1.00 15.00 C ATOM 406 CH2 TRP A 457 4.880 -6.882 -0.073 1.00 15.00 C ATOM 0 H TRP A 457 -0.218 -4.734 4.825 1.00 15.00 H new ATOM 0 HA TRP A 457 -0.325 -4.872 1.838 1.00 15.00 H new ATOM 0 HB2 TRP A 457 0.334 -6.945 3.951 1.00 15.00 H new ATOM 0 HB3 TRP A 457 0.127 -7.278 2.243 1.00 15.00 H new ATOM 0 HD1 TRP A 457 2.190 -4.663 4.300 1.00 15.00 H new ATOM 0 HE1 TRP A 457 4.474 -4.286 3.178 1.00 15.00 H new ATOM 0 HE3 TRP A 457 1.735 -8.069 0.506 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 5.896 -5.360 1.038 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 3.653 -8.382 -1.009 1.00 15.00 H new ATOM 0 HH2 TRP A 457 5.699 -7.028 -0.761 1.00 15.00 H new ATOM 417 N GLU A 458 -2.661 -4.795 3.689 1.00 15.00 N ATOM 418 CA GLU A 458 -4.104 -4.668 3.674 1.00 15.00 C ATOM 419 C GLU A 458 -4.437 -3.273 3.149 1.00 15.00 C ATOM 420 O GLU A 458 -3.806 -2.293 3.555 1.00 15.00 O ATOM 421 CB GLU A 458 -4.658 -4.870 5.087 1.00 15.00 C ATOM 422 CG GLU A 458 -6.156 -4.652 5.203 1.00 15.00 C ATOM 423 CD GLU A 458 -6.681 -4.973 6.586 1.00 15.00 C ATOM 424 OE1 GLU A 458 -6.203 -4.366 7.566 1.00 15.00 O ATOM 425 OE2 GLU A 458 -7.581 -5.833 6.701 1.00 15.00 O1- ATOM 0 H GLU A 458 -2.209 -4.199 4.382 1.00 15.00 H new ATOM 0 HA GLU A 458 -4.557 -5.423 3.032 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -4.422 -5.882 5.417 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -4.149 -4.187 5.766 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -6.389 -3.615 4.961 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -6.669 -5.274 4.469 1.00 15.00 H new ATOM 432 N LYS A 459 -5.410 -3.186 2.247 1.00 15.00 N ATOM 433 CA LYS A 459 -5.711 -1.932 1.556 1.00 15.00 C ATOM 434 C LYS A 459 -6.131 -0.830 2.531 1.00 15.00 C ATOM 435 O LYS A 459 -7.109 -0.983 3.267 1.00 15.00 O ATOM 436 CB LYS A 459 -6.808 -2.152 0.511 1.00 15.00 C ATOM 437 CG LYS A 459 -6.469 -3.235 -0.501 1.00 15.00 C ATOM 438 CD LYS A 459 -7.434 -3.229 -1.676 1.00 15.00 C ATOM 439 CE LYS A 459 -7.100 -4.326 -2.673 1.00 15.00 C ATOM 440 NZ LYS A 459 -7.894 -4.205 -3.924 1.00 15.00 N1+ ATOM 0 H LYS A 459 -6.005 -3.969 1.976 1.00 15.00 H new ATOM 0 HA LYS A 459 -4.797 -1.606 1.059 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -7.735 -2.417 1.019 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -6.990 -1.216 -0.017 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -5.452 -3.088 -0.865 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -6.495 -4.210 -0.014 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -8.453 -3.363 -1.313 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -7.398 -2.260 -2.173 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -6.038 -4.286 -2.913 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -7.287 -5.298 -2.218 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -7.634 -4.973 -4.576 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -8.907 -4.269 -3.700 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -7.696 -3.288 -4.373 1.00 15.00 H new ATOM 454 N PRO A 460 -5.388 0.298 2.534 1.00 15.00 N ATOM 455 CA PRO A 460 -5.649 1.442 3.418 1.00 15.00 C ATOM 456 C PRO A 460 -7.112 1.865 3.422 1.00 15.00 C ATOM 457 O PRO A 460 -7.693 2.170 2.378 1.00 15.00 O ATOM 458 CB PRO A 460 -4.778 2.550 2.830 1.00 15.00 C ATOM 459 CG PRO A 460 -3.647 1.830 2.188 1.00 15.00 C ATOM 460 CD PRO A 460 -4.219 0.537 1.671 1.00 15.00 C ATOM 0 HA PRO A 460 -5.424 1.205 4.458 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -5.331 3.148 2.105 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -4.427 3.232 3.604 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -3.219 2.419 1.377 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -2.846 1.644 2.904 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -4.506 0.618 0.623 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -3.497 -0.276 1.742 1.00 15.00 H new ATOM 468 N GLN A 461 -7.687 1.907 4.613 1.00 15.00 N ATOM 469 CA GLN A 461 -9.114 2.132 4.778 1.00 15.00 C ATOM 470 C GLN A 461 -9.505 3.576 4.486 1.00 15.00 C ATOM 471 O GLN A 461 -10.668 3.856 4.206 1.00 15.00 O ATOM 472 CB GLN A 461 -9.576 1.731 6.191 1.00 15.00 C ATOM 473 CG GLN A 461 -9.027 2.601 7.323 1.00 15.00 C ATOM 474 CD GLN A 461 -7.513 2.550 7.447 1.00 15.00 C ATOM 475 OE1 GLN A 461 -6.803 3.362 6.855 1.00 15.00 O ATOM 476 NE2 GLN A 461 -7.013 1.577 8.186 1.00 15.00 N ATOM 0 H GLN A 461 -7.180 1.787 5.490 1.00 15.00 H new ATOM 0 HA GLN A 461 -9.620 1.499 4.049 1.00 15.00 H new ATOM 0 HB2 GLN A 461 -10.665 1.764 6.224 1.00 15.00 H new ATOM 0 HB3 GLN A 461 -9.283 0.697 6.373 1.00 15.00 H new ATOM 0 HG2 GLN A 461 -9.336 3.634 7.159 1.00 15.00 H new ATOM 0 HG3 GLN A 461 -9.472 2.281 8.265 1.00 15.00 H new ATOM 0 HE21 GLN A 461 -7.637 0.925 8.660 1.00 15.00 H new ATOM 0 HE22 GLN A 461 -6.002 1.478 8.283 1.00 15.00 H new