USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 212 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 447 TYR OH : rot 30:sc= 0.642 USER MOD Set 1.2: A 459 LYS NZ :NH3+ -120:sc= 0.596 (180deg=-0.15) USER MOD Set 2.1: A 440 THR OG1 : rot 18:sc= 0.303 USER MOD Set 2.2: A 444 LYS NZ :NH3+ -169:sc= 0.74 (180deg=-0.204) USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ 161:sc= 1.17 (180deg=0.848) USER MOD Single : A 445 THR OG1 : rot 180:sc=-0.00584 USER MOD Single : A 446 TYR OH : rot 150:sc= 0 USER MOD Single : A 448 TYR OH : rot 77:sc= 0.394 USER MOD Single : A 449 ASN : amide:sc= 0.396 K(o=0.4,f=-8.6!) USER MOD Single : A 450 ASN : amide:sc= -0.0283 X(o=-0.028,f=-0.2) USER MOD Single : A 452 THR OG1 : rot 146:sc= 0.614 USER MOD Single : A 455 SER OG : rot 42:sc= 0.163 USER MOD Single : A 456 THR OG1 : rot 158:sc= 0.383 USER MOD ----------------------------------------------------------------- ATOM 12 N GLU A 434 -8.693 3.861 3.896 1.00 15.00 N ATOM 13 CA GLU A 434 -8.572 4.339 2.524 1.00 15.00 C ATOM 14 C GLU A 434 -7.293 3.813 1.884 1.00 15.00 C ATOM 15 O GLU A 434 -7.113 3.892 0.670 1.00 15.00 O ATOM 16 CB GLU A 434 -8.606 5.874 2.465 1.00 15.00 C ATOM 17 CG GLU A 434 -7.578 6.566 3.357 1.00 15.00 C ATOM 18 CD GLU A 434 -7.929 6.489 4.830 1.00 15.00 C ATOM 19 OE1 GLU A 434 -8.745 7.307 5.292 1.00 15.00 O1- ATOM 20 OE2 GLU A 434 -7.402 5.598 5.531 1.00 15.00 O ATOM 0 HA GLU A 434 -9.426 3.960 1.963 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -8.444 6.189 1.434 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -9.602 6.214 2.749 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -6.601 6.111 3.197 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -7.494 7.612 3.063 1.00 15.00 H new ATOM 27 N TRP A 435 -6.405 3.282 2.714 1.00 15.00 N ATOM 28 CA TRP A 435 -5.168 2.693 2.233 1.00 15.00 C ATOM 29 C TRP A 435 -5.389 1.210 1.975 1.00 15.00 C ATOM 30 O TRP A 435 -5.804 0.475 2.871 1.00 15.00 O ATOM 31 CB TRP A 435 -4.042 2.887 3.258 1.00 15.00 C ATOM 32 CG TRP A 435 -3.820 4.322 3.635 1.00 15.00 C ATOM 33 CD1 TRP A 435 -4.437 5.002 4.643 1.00 15.00 C ATOM 34 CD2 TRP A 435 -2.924 5.253 3.012 1.00 15.00 C ATOM 35 NE1 TRP A 435 -3.994 6.301 4.677 1.00 15.00 N ATOM 36 CE2 TRP A 435 -3.064 6.481 3.689 1.00 15.00 C ATOM 37 CE3 TRP A 435 -2.022 5.172 1.950 1.00 15.00 C ATOM 38 CZ2 TRP A 435 -2.336 7.615 3.333 1.00 15.00 C ATOM 39 CZ3 TRP A 435 -1.301 6.298 1.598 1.00 15.00 C ATOM 40 CH2 TRP A 435 -1.462 7.505 2.286 1.00 15.00 C ATOM 0 H TRP A 435 -6.521 3.248 3.727 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.874 3.187 1.307 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -4.276 2.315 4.156 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -3.117 2.478 2.852 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -5.168 4.580 5.317 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -4.307 7.017 5.333 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.889 4.245 1.412 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -2.457 8.547 3.865 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -0.601 6.245 0.777 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -0.885 8.367 1.985 1.00 15.00 H new ATOM 51 N THR A 436 -5.098 0.768 0.765 1.00 15.00 N ATOM 52 CA THR A 436 -5.321 -0.620 0.406 1.00 15.00 C ATOM 53 C THR A 436 -4.090 -1.445 0.715 1.00 15.00 C ATOM 54 O THR A 436 -3.012 -1.175 0.208 1.00 15.00 O ATOM 55 CB THR A 436 -5.644 -0.779 -1.095 1.00 15.00 C ATOM 56 OG1 THR A 436 -6.844 -0.064 -1.419 1.00 15.00 O ATOM 57 CG2 THR A 436 -5.797 -2.253 -1.471 1.00 15.00 C ATOM 0 H THR A 436 -4.710 1.345 0.019 1.00 15.00 H new ATOM 0 HA THR A 436 -6.173 -0.967 0.991 1.00 15.00 H new ATOM 0 HB THR A 436 -4.813 -0.365 -1.666 1.00 15.00 H new ATOM 0 HG1 THR A 436 -7.040 -0.169 -2.373 1.00 15.00 H new ATOM 0 HG21 THR A 436 -6.024 -2.336 -2.534 1.00 15.00 H new ATOM 0 HG22 THR A 436 -4.868 -2.782 -1.256 1.00 15.00 H new ATOM 0 HG23 THR A 436 -6.608 -2.694 -0.891 1.00 15.00 H new ATOM 65 N GLU A 437 -4.265 -2.467 1.524 1.00 15.00 N ATOM 66 CA GLU A 437 -3.173 -3.354 1.855 1.00 15.00 C ATOM 67 C GLU A 437 -3.134 -4.480 0.834 1.00 15.00 C ATOM 68 O GLU A 437 -3.897 -5.446 0.916 1.00 15.00 O ATOM 69 CB GLU A 437 -3.342 -3.899 3.277 1.00 15.00 C ATOM 70 CG GLU A 437 -4.754 -4.381 3.581 1.00 15.00 C ATOM 71 CD GLU A 437 -4.836 -5.162 4.871 1.00 15.00 C ATOM 72 OE1 GLU A 437 -4.462 -6.353 4.866 1.00 15.00 O ATOM 73 OE2 GLU A 437 -5.290 -4.602 5.888 1.00 15.00 O1- ATOM 0 H GLU A 437 -5.154 -2.704 1.965 1.00 15.00 H new ATOM 0 HA GLU A 437 -2.228 -2.811 1.824 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -2.645 -4.724 3.426 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -3.071 -3.120 3.990 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -5.423 -3.522 3.637 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -5.106 -5.005 2.760 1.00 15.00 H new ATOM 80 N ARG A 438 -2.265 -4.325 -0.156 1.00 15.00 N ATOM 81 CA ARG A 438 -2.282 -5.201 -1.306 1.00 15.00 C ATOM 82 C ARG A 438 -1.373 -6.382 -1.064 1.00 15.00 C ATOM 83 O ARG A 438 -0.150 -6.268 -1.127 1.00 15.00 O ATOM 84 CB ARG A 438 -1.897 -4.448 -2.587 1.00 15.00 C ATOM 85 CG ARG A 438 -2.960 -3.452 -3.028 1.00 15.00 C ATOM 86 CD ARG A 438 -2.631 -2.810 -4.364 1.00 15.00 C ATOM 87 NE ARG A 438 -3.623 -1.805 -4.751 1.00 15.00 N ATOM 88 CZ ARG A 438 -3.614 -1.149 -5.914 1.00 15.00 C ATOM 89 NH1 ARG A 438 -2.739 -1.468 -6.859 1.00 15.00 N1+ ATOM 90 NH2 ARG A 438 -4.505 -0.194 -6.140 1.00 15.00 N ATOM 0 H ARG A 438 -1.545 -3.603 -0.181 1.00 15.00 H new ATOM 0 HA ARG A 438 -3.298 -5.570 -1.448 1.00 15.00 H new ATOM 0 HB2 ARG A 438 -0.957 -3.921 -2.424 1.00 15.00 H new ATOM 0 HB3 ARG A 438 -1.725 -5.167 -3.388 1.00 15.00 H new ATOM 0 HG2 ARG A 438 -3.922 -3.959 -3.098 1.00 15.00 H new ATOM 0 HG3 ARG A 438 -3.063 -2.675 -2.270 1.00 15.00 H new ATOM 0 HD2 ARG A 438 -1.647 -2.345 -4.310 1.00 15.00 H new ATOM 0 HD3 ARG A 438 -2.577 -3.581 -5.133 1.00 15.00 H new ATOM 0 HE ARG A 438 -4.369 -1.592 -4.089 1.00 15.00 H new ATOM 0 HH11 ARG A 438 -2.067 -2.219 -6.700 1.00 15.00 H new ATOM 0 HH12 ARG A 438 -2.738 -0.962 -7.745 1.00 15.00 H new ATOM 0 HH21 ARG A 438 -5.196 0.038 -5.426 1.00 15.00 H new ATOM 0 HH22 ARG A 438 -4.500 0.308 -7.028 1.00 15.00 H new ATOM 104 N LYS A 439 -1.990 -7.499 -0.735 1.00 15.00 N ATOM 105 CA LYS A 439 -1.265 -8.704 -0.403 1.00 15.00 C ATOM 106 C LYS A 439 -1.124 -9.585 -1.632 1.00 15.00 C ATOM 107 O LYS A 439 -2.044 -10.300 -2.028 1.00 15.00 O ATOM 108 CB LYS A 439 -1.950 -9.448 0.753 1.00 15.00 C ATOM 109 CG LYS A 439 -3.459 -9.599 0.590 1.00 15.00 C ATOM 110 CD LYS A 439 -4.104 -10.189 1.835 1.00 15.00 C ATOM 111 CE LYS A 439 -3.984 -9.251 3.027 1.00 15.00 C ATOM 112 NZ LYS A 439 -4.694 -7.960 2.808 1.00 15.00 N1+ ATOM 0 H LYS A 439 -3.005 -7.595 -0.691 1.00 15.00 H new ATOM 0 HA LYS A 439 -0.264 -8.434 -0.068 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -1.505 -10.438 0.848 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -1.747 -8.917 1.683 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -3.901 -8.626 0.378 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -3.670 -10.239 -0.267 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -5.156 -10.394 1.638 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -3.632 -11.142 2.073 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -4.390 -9.740 3.913 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -2.931 -9.054 3.226 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -4.864 -7.497 3.724 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -4.111 -7.340 2.210 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -5.604 -8.140 2.337 1.00 15.00 H new ATOM 126 N THR A 440 0.026 -9.479 -2.259 1.00 15.00 N ATOM 127 CA THR A 440 0.312 -10.236 -3.464 1.00 15.00 C ATOM 128 C THR A 440 0.946 -11.583 -3.124 1.00 15.00 C ATOM 129 O THR A 440 1.655 -11.710 -2.118 1.00 15.00 O ATOM 130 CB THR A 440 1.252 -9.450 -4.403 1.00 15.00 C ATOM 131 OG1 THR A 440 2.465 -9.108 -3.715 1.00 15.00 O ATOM 132 CG2 THR A 440 0.577 -8.183 -4.906 1.00 15.00 C ATOM 0 H THR A 440 0.786 -8.871 -1.954 1.00 15.00 H new ATOM 0 HA THR A 440 -0.636 -10.406 -3.974 1.00 15.00 H new ATOM 0 HB THR A 440 1.487 -10.085 -5.258 1.00 15.00 H new ATOM 0 HG1 THR A 440 2.561 -9.674 -2.920 1.00 15.00 H new ATOM 0 HG21 THR A 440 1.258 -7.645 -5.566 1.00 15.00 H new ATOM 0 HG22 THR A 440 -0.328 -8.446 -5.454 1.00 15.00 H new ATOM 0 HG23 THR A 440 0.316 -7.549 -4.059 1.00 15.00 H new ATOM 140 N ALA A 441 0.695 -12.574 -3.982 1.00 15.00 N ATOM 141 CA ALA A 441 1.182 -13.940 -3.780 1.00 15.00 C ATOM 142 C ALA A 441 2.704 -14.002 -3.833 1.00 15.00 C ATOM 143 O ALA A 441 3.308 -15.024 -3.508 1.00 15.00 O ATOM 144 CB ALA A 441 0.582 -14.872 -4.820 1.00 15.00 C ATOM 0 H ALA A 441 0.149 -12.452 -4.835 1.00 15.00 H new ATOM 0 HA ALA A 441 0.868 -14.263 -2.788 1.00 15.00 H new ATOM 0 HB1 ALA A 441 0.952 -15.884 -4.658 1.00 15.00 H new ATOM 0 HB2 ALA A 441 -0.504 -14.865 -4.732 1.00 15.00 H new ATOM 0 HB3 ALA A 441 0.867 -14.536 -5.817 1.00 15.00 H new ATOM 150 N ASP A 442 3.314 -12.897 -4.246 1.00 15.00 N ATOM 151 CA ASP A 442 4.766 -12.756 -4.254 1.00 15.00 C ATOM 152 C ASP A 442 5.294 -12.665 -2.817 1.00 15.00 C ATOM 153 O ASP A 442 6.499 -12.723 -2.570 1.00 15.00 O ATOM 154 CB ASP A 442 5.148 -11.509 -5.068 1.00 15.00 C ATOM 155 CG ASP A 442 6.632 -11.183 -5.052 1.00 15.00 C ATOM 156 OD1 ASP A 442 7.443 -12.032 -5.472 1.00 15.00 O ATOM 157 OD2 ASP A 442 6.980 -10.047 -4.661 1.00 15.00 O1- ATOM 0 H ASP A 442 2.816 -12.074 -4.585 1.00 15.00 H new ATOM 0 HA ASP A 442 5.221 -13.630 -4.720 1.00 15.00 H new ATOM 0 HB2 ASP A 442 4.830 -11.652 -6.101 1.00 15.00 H new ATOM 0 HB3 ASP A 442 4.596 -10.653 -4.680 1.00 15.00 H new ATOM 162 N GLY A 443 4.371 -12.527 -1.872 1.00 15.00 N ATOM 163 CA GLY A 443 4.736 -12.501 -0.471 1.00 15.00 C ATOM 164 C GLY A 443 5.018 -11.100 0.022 1.00 15.00 C ATOM 165 O GLY A 443 5.968 -10.884 0.773 1.00 15.00 O ATOM 0 H GLY A 443 3.372 -12.432 -2.054 1.00 15.00 H new ATOM 0 HA2 GLY A 443 3.931 -12.937 0.120 1.00 15.00 H new ATOM 0 HA3 GLY A 443 5.618 -13.123 -0.316 1.00 15.00 H new ATOM 169 N LYS A 444 4.209 -10.142 -0.406 1.00 15.00 N ATOM 170 CA LYS A 444 4.390 -8.765 0.030 1.00 15.00 C ATOM 171 C LYS A 444 3.058 -8.023 0.060 1.00 15.00 C ATOM 172 O LYS A 444 2.260 -8.106 -0.881 1.00 15.00 O ATOM 173 CB LYS A 444 5.386 -8.028 -0.874 1.00 15.00 C ATOM 174 CG LYS A 444 4.908 -7.862 -2.304 1.00 15.00 C ATOM 175 CD LYS A 444 5.923 -7.129 -3.160 1.00 15.00 C ATOM 176 CE LYS A 444 5.412 -6.963 -4.578 1.00 15.00 C ATOM 177 NZ LYS A 444 4.947 -8.258 -5.139 1.00 15.00 N1+ ATOM 0 H LYS A 444 3.430 -10.289 -1.047 1.00 15.00 H new ATOM 0 HA LYS A 444 4.795 -8.790 1.042 1.00 15.00 H new ATOM 0 HB2 LYS A 444 5.586 -7.044 -0.451 1.00 15.00 H new ATOM 0 HB3 LYS A 444 6.331 -8.572 -0.877 1.00 15.00 H new ATOM 0 HG2 LYS A 444 4.710 -8.843 -2.736 1.00 15.00 H new ATOM 0 HG3 LYS A 444 3.965 -7.315 -2.310 1.00 15.00 H new ATOM 0 HD2 LYS A 444 6.132 -6.151 -2.727 1.00 15.00 H new ATOM 0 HD3 LYS A 444 6.863 -7.680 -3.170 1.00 15.00 H new ATOM 0 HE2 LYS A 444 4.593 -6.244 -4.590 1.00 15.00 H new ATOM 0 HE3 LYS A 444 6.203 -6.555 -5.207 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 4.780 -8.154 -6.160 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 5.672 -8.986 -4.979 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 4.063 -8.542 -4.671 1.00 15.00 H new ATOM 191 N THR A 445 2.843 -7.303 1.145 1.00 15.00 N ATOM 192 CA THR A 445 1.673 -6.456 1.305 1.00 15.00 C ATOM 193 C THR A 445 2.099 -4.988 1.324 1.00 15.00 C ATOM 194 O THR A 445 3.091 -4.638 1.971 1.00 15.00 O ATOM 195 CB THR A 445 0.936 -6.808 2.614 1.00 15.00 C ATOM 196 OG1 THR A 445 0.517 -8.179 2.581 1.00 15.00 O ATOM 197 CG2 THR A 445 -0.277 -5.917 2.831 1.00 15.00 C ATOM 0 H THR A 445 3.477 -7.288 1.944 1.00 15.00 H new ATOM 0 HA THR A 445 0.996 -6.623 0.467 1.00 15.00 H new ATOM 0 HB THR A 445 1.629 -6.647 3.439 1.00 15.00 H new ATOM 0 HG1 THR A 445 0.051 -8.399 3.415 1.00 15.00 H new ATOM 0 HG21 THR A 445 -0.770 -6.195 3.762 1.00 15.00 H new ATOM 0 HG22 THR A 445 0.041 -4.876 2.885 1.00 15.00 H new ATOM 0 HG23 THR A 445 -0.973 -6.041 2.001 1.00 15.00 H new ATOM 205 N TYR A 446 1.368 -4.130 0.611 1.00 15.00 N ATOM 206 CA TYR A 446 1.737 -2.723 0.515 1.00 15.00 C ATOM 207 C TYR A 446 0.499 -1.846 0.448 1.00 15.00 C ATOM 208 O TYR A 446 -0.467 -2.180 -0.234 1.00 15.00 O ATOM 209 CB TYR A 446 2.655 -2.473 -0.687 1.00 15.00 C ATOM 210 CG TYR A 446 2.267 -3.176 -1.975 1.00 15.00 C ATOM 211 CD1 TYR A 446 1.407 -2.584 -2.891 1.00 15.00 C ATOM 212 CD2 TYR A 446 2.801 -4.420 -2.292 1.00 15.00 C ATOM 213 CE1 TYR A 446 1.094 -3.208 -4.082 1.00 15.00 C ATOM 214 CE2 TYR A 446 2.484 -5.053 -3.477 1.00 15.00 C ATOM 215 CZ TYR A 446 1.630 -4.443 -4.368 1.00 15.00 C ATOM 216 OH TYR A 446 1.322 -5.058 -5.562 1.00 15.00 O ATOM 0 H TYR A 446 0.525 -4.385 0.097 1.00 15.00 H new ATOM 0 HA TYR A 446 2.291 -2.458 1.415 1.00 15.00 H new ATOM 0 HB2 TYR A 446 2.688 -1.400 -0.877 1.00 15.00 H new ATOM 0 HB3 TYR A 446 3.666 -2.781 -0.418 1.00 15.00 H new ATOM 0 HD1 TYR A 446 0.976 -1.619 -2.668 1.00 15.00 H new ATOM 0 HD2 TYR A 446 3.476 -4.900 -1.599 1.00 15.00 H new ATOM 0 HE1 TYR A 446 0.431 -2.729 -4.787 1.00 15.00 H new ATOM 0 HE2 TYR A 446 2.904 -6.022 -3.704 1.00 15.00 H new ATOM 0 HH TYR A 446 2.073 -5.622 -5.843 1.00 15.00 H new ATOM 226 N TYR A 447 0.546 -0.719 1.147 1.00 15.00 N ATOM 227 CA TYR A 447 -0.621 0.138 1.297 1.00 15.00 C ATOM 228 C TYR A 447 -0.677 1.172 0.175 1.00 15.00 C ATOM 229 O TYR A 447 -0.013 2.199 0.224 1.00 15.00 O ATOM 230 CB TYR A 447 -0.603 0.824 2.669 1.00 15.00 C ATOM 231 CG TYR A 447 -0.035 -0.059 3.763 1.00 15.00 C ATOM 232 CD1 TYR A 447 -0.634 -1.268 4.098 1.00 15.00 C ATOM 233 CD2 TYR A 447 1.117 0.312 4.445 1.00 15.00 C ATOM 234 CE1 TYR A 447 -0.096 -2.082 5.080 1.00 15.00 C ATOM 235 CE2 TYR A 447 1.655 -0.494 5.430 1.00 15.00 C ATOM 236 CZ TYR A 447 1.046 -1.689 5.742 1.00 15.00 C ATOM 237 OH TYR A 447 1.582 -2.500 6.714 1.00 15.00 O ATOM 0 H TYR A 447 1.383 -0.377 1.620 1.00 15.00 H new ATOM 0 HA TYR A 447 -1.517 -0.480 1.232 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -0.013 1.739 2.605 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -1.618 1.117 2.936 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -1.533 -1.577 3.584 1.00 15.00 H new ATOM 0 HD2 TYR A 447 1.600 1.246 4.201 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -0.570 -3.021 5.326 1.00 15.00 H new ATOM 0 HE2 TYR A 447 2.549 -0.188 5.953 1.00 15.00 H new ATOM 0 HH TYR A 447 1.381 -3.436 6.506 1.00 15.00 H new ATOM 247 N TYR A 448 -1.442 0.867 -0.854 1.00 15.00 N ATOM 248 CA TYR A 448 -1.545 1.725 -2.021 1.00 15.00 C ATOM 249 C TYR A 448 -2.764 2.633 -1.897 1.00 15.00 C ATOM 250 O TYR A 448 -3.861 2.168 -1.584 1.00 15.00 O ATOM 251 CB TYR A 448 -1.658 0.862 -3.280 1.00 15.00 C ATOM 252 CG TYR A 448 -1.172 1.538 -4.544 1.00 15.00 C ATOM 253 CD1 TYR A 448 -1.927 2.519 -5.178 1.00 15.00 C ATOM 254 CD2 TYR A 448 0.047 1.185 -5.104 1.00 15.00 C ATOM 255 CE1 TYR A 448 -1.477 3.127 -6.335 1.00 15.00 C ATOM 256 CE2 TYR A 448 0.504 1.788 -6.258 1.00 15.00 C ATOM 257 CZ TYR A 448 -0.260 2.758 -6.869 1.00 15.00 C ATOM 258 OH TYR A 448 0.192 3.356 -8.022 1.00 15.00 O ATOM 0 H TYR A 448 -2.009 0.021 -0.907 1.00 15.00 H new ATOM 0 HA TYR A 448 -0.653 2.347 -2.090 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -1.088 -0.055 -3.130 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -2.700 0.571 -3.415 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -2.879 2.810 -4.760 1.00 15.00 H new ATOM 0 HD2 TYR A 448 0.649 0.425 -4.628 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -2.075 3.886 -6.818 1.00 15.00 H new ATOM 0 HE2 TYR A 448 1.456 1.501 -6.680 1.00 15.00 H new ATOM 0 HH TYR A 448 0.536 4.250 -7.814 1.00 15.00 H new ATOM 268 N ASN A 449 -2.572 3.923 -2.142 1.00 15.00 N ATOM 269 CA ASN A 449 -3.673 4.879 -2.103 1.00 15.00 C ATOM 270 C ASN A 449 -3.560 5.849 -3.273 1.00 15.00 C ATOM 271 O ASN A 449 -2.484 6.399 -3.537 1.00 15.00 O ATOM 272 CB ASN A 449 -3.669 5.645 -0.776 1.00 15.00 C ATOM 273 CG ASN A 449 -4.949 6.431 -0.520 1.00 15.00 C ATOM 274 OD1 ASN A 449 -5.624 6.881 -1.445 1.00 15.00 O ATOM 275 ND2 ASN A 449 -5.292 6.604 0.747 1.00 15.00 N ATOM 0 H ASN A 449 -1.666 4.332 -2.370 1.00 15.00 H new ATOM 0 HA ASN A 449 -4.614 4.335 -2.184 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.517 4.939 0.041 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -2.823 6.332 -0.765 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -6.138 7.124 0.980 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -4.710 6.218 1.490 1.00 15.00 H new ATOM 282 N ASN A 450 -4.681 6.073 -3.951 1.00 15.00 N ATOM 283 CA ASN A 450 -4.727 6.946 -5.120 1.00 15.00 C ATOM 284 C ASN A 450 -4.646 8.420 -4.726 1.00 15.00 C ATOM 285 O ASN A 450 -4.665 9.294 -5.591 1.00 15.00 O ATOM 286 CB ASN A 450 -6.008 6.689 -5.921 1.00 15.00 C ATOM 287 CG ASN A 450 -7.262 7.099 -5.170 1.00 15.00 C ATOM 288 OD1 ASN A 450 -7.803 6.329 -4.375 1.00 15.00 O ATOM 289 ND2 ASN A 450 -7.743 8.304 -5.430 1.00 15.00 N ATOM 0 H ASN A 450 -5.580 5.657 -3.708 1.00 15.00 H new ATOM 0 HA ASN A 450 -3.860 6.716 -5.739 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -5.958 7.236 -6.863 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -6.069 5.630 -6.170 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -8.592 8.625 -4.965 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -7.265 8.911 -6.095 1.00 15.00 H new ATOM 296 N ARG A 451 -4.565 8.690 -3.421 1.00 15.00 N ATOM 297 CA ARG A 451 -4.376 10.053 -2.922 1.00 15.00 C ATOM 298 C ARG A 451 -3.170 10.701 -3.593 1.00 15.00 C ATOM 299 O ARG A 451 -3.242 11.828 -4.085 1.00 15.00 O ATOM 300 CB ARG A 451 -4.192 10.050 -1.399 1.00 15.00 C ATOM 301 CG ARG A 451 -3.825 11.411 -0.819 1.00 15.00 C ATOM 302 CD ARG A 451 -3.763 11.370 0.698 1.00 15.00 C ATOM 303 NE ARG A 451 -3.296 12.634 1.267 1.00 15.00 N ATOM 304 CZ ARG A 451 -3.854 13.230 2.324 1.00 15.00 C ATOM 305 NH1 ARG A 451 -4.982 12.755 2.844 1.00 15.00 N1+ ATOM 306 NH2 ARG A 451 -3.303 14.324 2.829 1.00 15.00 N ATOM 0 H ARG A 451 -4.628 7.981 -2.690 1.00 15.00 H new ATOM 0 HA ARG A 451 -5.267 10.632 -3.163 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -5.114 9.704 -0.932 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -3.414 9.333 -1.138 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -2.861 11.729 -1.215 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -4.559 12.152 -1.134 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -4.752 11.139 1.094 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -3.098 10.565 1.011 1.00 15.00 H new ATOM 0 HE ARG A 451 -2.494 13.088 0.829 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -5.425 11.932 2.436 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -5.404 13.214 3.651 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -2.456 14.708 2.411 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -3.726 14.782 3.636 1.00 15.00 H new ATOM 320 N THR A 452 -2.054 9.995 -3.570 1.00 15.00 N ATOM 321 CA THR A 452 -0.864 10.413 -4.286 1.00 15.00 C ATOM 322 C THR A 452 -0.455 9.360 -5.313 1.00 15.00 C ATOM 323 O THR A 452 0.532 9.530 -6.031 1.00 15.00 O ATOM 324 CB THR A 452 0.296 10.682 -3.313 1.00 15.00 C ATOM 325 OG1 THR A 452 0.406 9.601 -2.375 1.00 15.00 O ATOM 326 CG2 THR A 452 0.091 11.990 -2.566 1.00 15.00 C ATOM 0 H THR A 452 -1.948 9.120 -3.057 1.00 15.00 H new ATOM 0 HA THR A 452 -1.097 11.340 -4.810 1.00 15.00 H new ATOM 0 HB THR A 452 1.216 10.758 -3.893 1.00 15.00 H new ATOM 0 HG1 THR A 452 1.349 9.458 -2.149 1.00 15.00 H new ATOM 0 HG21 THR A 452 0.926 12.155 -1.885 1.00 15.00 H new ATOM 0 HG22 THR A 452 0.037 12.812 -3.280 1.00 15.00 H new ATOM 0 HG23 THR A 452 -0.837 11.942 -1.997 1.00 15.00 H new ATOM 334 N ALA A 453 -1.236 8.272 -5.369 1.00 15.00 N ATOM 335 CA ALA A 453 -0.962 7.136 -6.251 1.00 15.00 C ATOM 336 C ALA A 453 0.346 6.454 -5.865 1.00 15.00 C ATOM 337 O ALA A 453 1.055 5.911 -6.713 1.00 15.00 O ATOM 338 CB ALA A 453 -0.941 7.572 -7.712 1.00 15.00 C ATOM 0 H ALA A 453 -2.076 8.158 -4.802 1.00 15.00 H new ATOM 0 HA ALA A 453 -1.768 6.412 -6.130 1.00 15.00 H new ATOM 0 HB1 ALA A 453 -0.735 6.710 -8.346 1.00 15.00 H new ATOM 0 HB2 ALA A 453 -1.909 7.996 -7.979 1.00 15.00 H new ATOM 0 HB3 ALA A 453 -0.164 8.322 -7.857 1.00 15.00 H new ATOM 344 N GLU A 454 0.634 6.444 -4.572 1.00 15.00 N ATOM 345 CA GLU A 454 1.894 5.913 -4.073 1.00 15.00 C ATOM 346 C GLU A 454 1.681 4.623 -3.297 1.00 15.00 C ATOM 347 O GLU A 454 0.636 4.423 -2.671 1.00 15.00 O ATOM 348 CB GLU A 454 2.590 6.933 -3.170 1.00 15.00 C ATOM 349 CG GLU A 454 3.082 8.169 -3.900 1.00 15.00 C ATOM 350 CD GLU A 454 3.833 9.116 -2.987 1.00 15.00 C ATOM 351 OE1 GLU A 454 5.056 8.932 -2.805 1.00 15.00 O1- ATOM 352 OE2 GLU A 454 3.204 10.051 -2.446 1.00 15.00 O ATOM 0 H GLU A 454 0.010 6.799 -3.847 1.00 15.00 H new ATOM 0 HA GLU A 454 2.523 5.704 -4.938 1.00 15.00 H new ATOM 0 HB2 GLU A 454 1.899 7.239 -2.384 1.00 15.00 H new ATOM 0 HB3 GLU A 454 3.437 6.452 -2.680 1.00 15.00 H new ATOM 0 HG2 GLU A 454 3.732 7.868 -4.722 1.00 15.00 H new ATOM 0 HG3 GLU A 454 2.232 8.690 -4.341 1.00 15.00 H new ATOM 359 N SER A 455 2.682 3.760 -3.332 1.00 15.00 N ATOM 360 CA SER A 455 2.680 2.552 -2.532 1.00 15.00 C ATOM 361 C SER A 455 3.422 2.806 -1.224 1.00 15.00 C ATOM 362 O SER A 455 4.621 3.083 -1.221 1.00 15.00 O ATOM 363 CB SER A 455 3.319 1.398 -3.308 1.00 15.00 C ATOM 364 OG SER A 455 4.569 1.779 -3.868 1.00 15.00 O ATOM 0 H SER A 455 3.513 3.877 -3.912 1.00 15.00 H new ATOM 0 HA SER A 455 1.652 2.272 -2.303 1.00 15.00 H new ATOM 0 HB2 SER A 455 3.461 0.545 -2.644 1.00 15.00 H new ATOM 0 HB3 SER A 455 2.646 1.075 -4.102 1.00 15.00 H new ATOM 0 HG SER A 455 5.069 2.316 -3.218 1.00 15.00 H new ATOM 370 N THR A 456 2.698 2.738 -0.122 1.00 15.00 N ATOM 371 CA THR A 456 3.261 3.026 1.181 1.00 15.00 C ATOM 372 C THR A 456 3.822 1.758 1.822 1.00 15.00 C ATOM 373 O THR A 456 3.089 0.800 2.079 1.00 15.00 O ATOM 374 CB THR A 456 2.196 3.646 2.104 1.00 15.00 C ATOM 375 OG1 THR A 456 1.510 4.695 1.408 1.00 15.00 O ATOM 376 CG2 THR A 456 2.831 4.213 3.361 1.00 15.00 C ATOM 0 H THR A 456 1.710 2.483 -0.106 1.00 15.00 H new ATOM 0 HA THR A 456 4.074 3.740 1.045 1.00 15.00 H new ATOM 0 HB THR A 456 1.493 2.864 2.390 1.00 15.00 H new ATOM 0 HG1 THR A 456 0.637 4.848 1.826 1.00 15.00 H new ATOM 0 HG21 THR A 456 2.058 4.645 3.996 1.00 15.00 H new ATOM 0 HG22 THR A 456 3.342 3.416 3.902 1.00 15.00 H new ATOM 0 HG23 THR A 456 3.550 4.985 3.089 1.00 15.00 H new ATOM 384 N TRP A 457 5.130 1.753 2.027 1.00 15.00 N ATOM 385 CA TRP A 457 5.798 0.650 2.708 1.00 15.00 C ATOM 386 C TRP A 457 6.178 1.070 4.128 1.00 15.00 C ATOM 387 O TRP A 457 6.319 0.232 5.024 1.00 15.00 O ATOM 388 CB TRP A 457 7.049 0.214 1.935 1.00 15.00 C ATOM 389 CG TRP A 457 6.797 -0.034 0.476 1.00 15.00 C ATOM 390 CD1 TRP A 457 6.779 0.903 -0.517 1.00 15.00 C ATOM 391 CD2 TRP A 457 6.534 -1.294 -0.158 1.00 15.00 C ATOM 392 NE1 TRP A 457 6.513 0.309 -1.725 1.00 15.00 N ATOM 393 CE2 TRP A 457 6.363 -1.038 -1.534 1.00 15.00 C ATOM 394 CE3 TRP A 457 6.429 -2.612 0.298 1.00 15.00 C ATOM 395 CZ2 TRP A 457 6.088 -2.051 -2.451 1.00 15.00 C ATOM 396 CZ3 TRP A 457 6.157 -3.614 -0.616 1.00 15.00 C ATOM 397 CH2 TRP A 457 5.990 -3.327 -1.977 1.00 15.00 C ATOM 0 H TRP A 457 5.754 2.503 1.731 1.00 15.00 H new ATOM 0 HA TRP A 457 5.112 -0.196 2.756 1.00 15.00 H new ATOM 0 HB2 TRP A 457 7.815 0.982 2.037 1.00 15.00 H new ATOM 0 HB3 TRP A 457 7.446 -0.695 2.386 1.00 15.00 H new ATOM 0 HD1 TRP A 457 6.950 1.960 -0.372 1.00 15.00 H new ATOM 0 HE1 TRP A 457 6.439 0.793 -2.620 1.00 15.00 H new ATOM 0 HE3 TRP A 457 6.558 -2.843 1.345 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 5.957 -1.834 -3.501 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 6.072 -4.635 -0.275 1.00 15.00 H new ATOM 0 HH2 TRP A 457 5.779 -4.132 -2.665 1.00 15.00 H new ATOM 408 N GLU A 458 6.357 2.376 4.314 1.00 15.00 N ATOM 409 CA GLU A 458 6.664 2.943 5.621 1.00 15.00 C ATOM 410 C GLU A 458 5.386 3.109 6.429 1.00 15.00 C ATOM 411 O GLU A 458 4.402 3.648 5.929 1.00 15.00 O ATOM 412 CB GLU A 458 7.330 4.315 5.463 1.00 15.00 C ATOM 413 CG GLU A 458 8.774 4.375 5.942 1.00 15.00 C ATOM 414 CD GLU A 458 9.732 3.651 5.022 1.00 15.00 C ATOM 415 OE1 GLU A 458 9.933 4.118 3.882 1.00 15.00 O ATOM 416 OE2 GLU A 458 10.310 2.626 5.439 1.00 15.00 O1- ATOM 0 H GLU A 458 6.293 3.066 3.566 1.00 15.00 H new ATOM 0 HA GLU A 458 7.344 2.265 6.138 1.00 15.00 H new ATOM 0 HB2 GLU A 458 7.297 4.602 4.412 1.00 15.00 H new ATOM 0 HB3 GLU A 458 6.747 5.053 6.013 1.00 15.00 H new ATOM 0 HG2 GLU A 458 9.080 5.418 6.028 1.00 15.00 H new ATOM 0 HG3 GLU A 458 8.839 3.941 6.940 1.00 15.00 H new ATOM 423 N LYS A 459 5.402 2.660 7.675 1.00 15.00 N ATOM 424 CA LYS A 459 4.276 2.866 8.571 1.00 15.00 C ATOM 425 C LYS A 459 4.037 4.357 8.797 1.00 15.00 C ATOM 426 O LYS A 459 4.936 5.070 9.252 1.00 15.00 O ATOM 427 CB LYS A 459 4.513 2.157 9.907 1.00 15.00 C ATOM 428 CG LYS A 459 4.402 0.644 9.817 1.00 15.00 C ATOM 429 CD LYS A 459 3.013 0.221 9.365 1.00 15.00 C ATOM 430 CE LYS A 459 2.877 -1.291 9.294 1.00 15.00 C ATOM 431 NZ LYS A 459 3.822 -1.895 8.319 1.00 15.00 N1+ ATOM 0 H LYS A 459 6.183 2.150 8.088 1.00 15.00 H new ATOM 0 HA LYS A 459 3.387 2.439 8.106 1.00 15.00 H new ATOM 0 HB2 LYS A 459 5.504 2.419 10.278 1.00 15.00 H new ATOM 0 HB3 LYS A 459 3.792 2.524 10.637 1.00 15.00 H new ATOM 0 HG2 LYS A 459 5.147 0.263 9.118 1.00 15.00 H new ATOM 0 HG3 LYS A 459 4.621 0.202 10.789 1.00 15.00 H new ATOM 0 HD2 LYS A 459 2.269 0.621 10.055 1.00 15.00 H new ATOM 0 HD3 LYS A 459 2.803 0.651 8.386 1.00 15.00 H new ATOM 0 HE2 LYS A 459 3.055 -1.717 10.281 1.00 15.00 H new ATOM 0 HE3 LYS A 459 1.855 -1.549 9.015 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 3.287 -2.400 7.584 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 4.392 -1.145 7.878 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 4.449 -2.563 8.811 1.00 15.00 H new ATOM 445 N PRO A 460 2.827 4.843 8.461 1.00 15.00 N ATOM 446 CA PRO A 460 2.455 6.256 8.602 1.00 15.00 C ATOM 447 C PRO A 460 2.832 6.832 9.962 1.00 15.00 C ATOM 448 O PRO A 460 2.292 6.355 10.981 1.00 15.00 O ATOM 449 CB PRO A 460 0.938 6.242 8.433 1.00 15.00 C ATOM 450 CG PRO A 460 0.668 5.065 7.562 1.00 15.00 C ATOM 451 CD PRO A 460 1.718 4.040 7.903 1.00 15.00 C ATOM 0 HA PRO A 460 2.976 6.883 7.878 1.00 15.00 H new ATOM 0 HB2 PRO A 460 0.433 6.148 9.394 1.00 15.00 H new ATOM 0 HB3 PRO A 460 0.582 7.164 7.975 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -0.333 4.671 7.739 1.00 15.00 H new ATOM 0 HG3 PRO A 460 0.720 5.340 6.509 1.00 15.00 H new ATOM 0 HD2 PRO A 460 1.347 3.313 8.626 1.00 15.00 H new ATOM 0 HD3 PRO A 460 2.033 3.481 7.022 1.00 15.00 H new