USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 210 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 439 LYS NZ :NH3+ 175:sc= 1.32 (180deg=-0.0426) USER MOD Set 1.2: A 447 TYR OH : rot 180:sc= 1.03 USER MOD Single : A 436 THR OG1 : rot 80:sc= 0.836 USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 440 THR OG1 : rot 180:sc= -0.364 USER MOD Single : A 444 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 449 ASN : amide:sc= -2.26! C(o=-2.3!,f=-4.9!) USER MOD Single : A 450 ASN : amide:sc= -0.239 X(o=-0.24,f=-0.1) USER MOD Single : A 452 THR OG1 : rot -85:sc= -1.64! USER MOD Single : A 455 SER OG : rot 180:sc= -0.0576 USER MOD Single : A 456 THR OG1 : rot -130:sc= -0.983 USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N TRP A 435 -2.444 4.985 -0.229 1.00 15.00 N ATOM 54 CA TRP A 435 -2.283 3.557 -0.050 1.00 15.00 C ATOM 55 C TRP A 435 -2.524 3.211 1.411 1.00 15.00 C ATOM 56 O TRP A 435 -2.085 3.942 2.302 1.00 15.00 O ATOM 57 CB TRP A 435 -0.863 3.168 -0.506 1.00 15.00 C ATOM 58 CG TRP A 435 -0.458 3.924 -1.747 1.00 15.00 C ATOM 59 CD1 TRP A 435 0.157 5.146 -1.797 1.00 15.00 C ATOM 60 CD2 TRP A 435 -0.681 3.537 -3.111 1.00 15.00 C ATOM 61 NE1 TRP A 435 0.286 5.558 -3.096 1.00 15.00 N ATOM 62 CE2 TRP A 435 -0.208 4.586 -3.923 1.00 15.00 C ATOM 63 CE3 TRP A 435 -1.241 2.415 -3.726 1.00 15.00 C ATOM 64 CZ2 TRP A 435 -0.287 4.547 -5.315 1.00 15.00 C ATOM 65 CZ3 TRP A 435 -1.323 2.381 -5.108 1.00 15.00 C ATOM 66 CH2 TRP A 435 -0.849 3.440 -5.886 1.00 15.00 C ATOM 0 HA TRP A 435 -3.003 2.998 -0.648 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -0.153 3.373 0.295 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -0.822 2.096 -0.701 1.00 15.00 H new ATOM 0 HD1 TRP A 435 0.492 5.705 -0.936 1.00 15.00 H new ATOM 0 HE1 TRP A 435 0.686 6.446 -3.399 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.604 1.588 -3.134 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 0.083 5.362 -5.920 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -1.761 1.521 -5.593 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -0.928 3.383 -6.962 1.00 15.00 H new ATOM 77 N THR A 436 -3.204 2.103 1.665 1.00 15.00 N ATOM 78 CA THR A 436 -3.542 1.730 3.013 1.00 15.00 C ATOM 79 C THR A 436 -2.422 0.884 3.571 1.00 15.00 C ATOM 80 O THR A 436 -2.017 -0.102 2.936 1.00 15.00 O ATOM 81 CB THR A 436 -4.872 0.938 3.044 1.00 15.00 C ATOM 82 OG1 THR A 436 -5.919 1.720 2.454 1.00 15.00 O ATOM 83 CG2 THR A 436 -5.266 0.538 4.462 1.00 15.00 C ATOM 0 H THR A 436 -3.529 1.453 0.949 1.00 15.00 H new ATOM 0 HA THR A 436 -3.672 2.628 3.618 1.00 15.00 H new ATOM 0 HB THR A 436 -4.723 0.023 2.470 1.00 15.00 H new ATOM 0 HG1 THR A 436 -5.859 1.664 1.477 1.00 15.00 H new ATOM 0 HG21 THR A 436 -6.205 -0.015 4.436 1.00 15.00 H new ATOM 0 HG22 THR A 436 -4.486 -0.090 4.893 1.00 15.00 H new ATOM 0 HG23 THR A 436 -5.389 1.433 5.072 1.00 15.00 H new ATOM 91 N GLU A 437 -1.965 1.265 4.766 1.00 15.00 N ATOM 92 CA GLU A 437 -0.818 0.644 5.400 1.00 15.00 C ATOM 93 C GLU A 437 -1.300 -0.513 6.219 1.00 15.00 C ATOM 94 O GLU A 437 -1.957 -0.351 7.249 1.00 15.00 O ATOM 95 CB GLU A 437 -0.072 1.638 6.299 1.00 15.00 C ATOM 96 CG GLU A 437 1.019 2.412 5.587 1.00 15.00 C ATOM 97 CD GLU A 437 2.193 1.523 5.213 1.00 15.00 C ATOM 98 OE1 GLU A 437 1.983 0.507 4.522 1.00 15.00 O ATOM 99 OE2 GLU A 437 3.332 1.825 5.629 1.00 15.00 O1- ATOM 0 H GLU A 437 -2.386 2.014 5.315 1.00 15.00 H new ATOM 0 HA GLU A 437 -0.124 0.308 4.629 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -0.790 2.343 6.718 1.00 15.00 H new ATOM 0 HB3 GLU A 437 0.368 1.096 7.136 1.00 15.00 H new ATOM 0 HG2 GLU A 437 0.610 2.871 4.687 1.00 15.00 H new ATOM 0 HG3 GLU A 437 1.367 3.222 6.228 1.00 15.00 H new ATOM 106 N TYR A 438 -1.002 -1.684 5.723 1.00 15.00 N ATOM 107 CA TYR A 438 -1.692 -2.859 6.152 1.00 15.00 C ATOM 108 C TYR A 438 -0.653 -3.951 6.350 1.00 15.00 C ATOM 109 O TYR A 438 -0.279 -4.654 5.411 1.00 15.00 O ATOM 110 CB TYR A 438 -2.672 -3.159 5.023 1.00 15.00 C ATOM 111 CG TYR A 438 -3.971 -3.818 5.378 1.00 15.00 C ATOM 112 CD1 TYR A 438 -4.137 -4.681 6.452 1.00 15.00 C ATOM 113 CD2 TYR A 438 -5.066 -3.524 4.590 1.00 15.00 C ATOM 114 CE1 TYR A 438 -5.382 -5.234 6.716 1.00 15.00 C ATOM 115 CE2 TYR A 438 -6.297 -4.052 4.842 1.00 15.00 C ATOM 116 CZ TYR A 438 -6.461 -4.913 5.908 1.00 15.00 C ATOM 117 OH TYR A 438 -7.704 -5.453 6.168 1.00 15.00 O ATOM 0 H TYR A 438 -0.282 -1.844 5.019 1.00 15.00 H new ATOM 0 HA TYR A 438 -2.233 -2.763 7.093 1.00 15.00 H new ATOM 0 HB2 TYR A 438 -2.900 -2.219 4.520 1.00 15.00 H new ATOM 0 HB3 TYR A 438 -2.162 -3.793 4.298 1.00 15.00 H new ATOM 0 HD1 TYR A 438 -3.295 -4.923 7.084 1.00 15.00 H new ATOM 0 HD2 TYR A 438 -4.944 -2.857 3.750 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -5.509 -5.911 7.547 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -7.137 -3.799 4.213 1.00 15.00 H new ATOM 0 HH TYR A 438 -8.348 -5.124 5.507 1.00 15.00 H new ATOM 127 N LYS A 439 -0.123 -4.025 7.561 1.00 15.00 N ATOM 128 CA LYS A 439 1.013 -4.885 7.836 1.00 15.00 C ATOM 129 C LYS A 439 0.822 -5.640 9.157 1.00 15.00 C ATOM 130 O LYS A 439 0.773 -5.016 10.220 1.00 15.00 O ATOM 131 CB LYS A 439 2.313 -4.070 7.909 1.00 15.00 C ATOM 132 CG LYS A 439 2.718 -3.414 6.597 1.00 15.00 C ATOM 133 CD LYS A 439 4.167 -2.944 6.640 1.00 15.00 C ATOM 134 CE LYS A 439 4.597 -2.299 5.328 1.00 15.00 C ATOM 135 NZ LYS A 439 4.065 -0.925 5.172 1.00 15.00 N1+ ATOM 0 H LYS A 439 -0.462 -3.500 8.367 1.00 15.00 H new ATOM 0 HA LYS A 439 1.082 -5.602 7.018 1.00 15.00 H new ATOM 0 HB2 LYS A 439 2.200 -3.296 8.668 1.00 15.00 H new ATOM 0 HB3 LYS A 439 3.120 -4.725 8.238 1.00 15.00 H new ATOM 0 HG2 LYS A 439 2.586 -4.121 5.778 1.00 15.00 H new ATOM 0 HG3 LYS A 439 2.064 -2.566 6.394 1.00 15.00 H new ATOM 0 HD2 LYS A 439 4.292 -2.229 7.453 1.00 15.00 H new ATOM 0 HD3 LYS A 439 4.817 -3.792 6.857 1.00 15.00 H new ATOM 0 HE2 LYS A 439 5.686 -2.272 5.280 1.00 15.00 H new ATOM 0 HE3 LYS A 439 4.256 -2.914 4.495 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 4.453 -0.499 4.306 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 3.028 -0.960 5.106 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 4.340 -0.351 5.994 1.00 15.00 H new ATOM 149 N THR A 440 0.695 -6.964 9.101 1.00 15.00 N ATOM 150 CA THR A 440 0.637 -7.772 10.304 1.00 15.00 C ATOM 151 C THR A 440 1.802 -8.750 10.320 1.00 15.00 C ATOM 152 O THR A 440 2.294 -9.151 9.260 1.00 15.00 O ATOM 153 CB THR A 440 -0.695 -8.538 10.420 1.00 15.00 C ATOM 154 OG1 THR A 440 -0.931 -9.306 9.233 1.00 15.00 O ATOM 155 CG2 THR A 440 -1.855 -7.578 10.649 1.00 15.00 C ATOM 0 H THR A 440 0.631 -7.495 8.232 1.00 15.00 H new ATOM 0 HA THR A 440 0.704 -7.101 11.160 1.00 15.00 H new ATOM 0 HB THR A 440 -0.625 -9.210 11.275 1.00 15.00 H new ATOM 0 HG1 THR A 440 -1.779 -9.789 9.319 1.00 15.00 H new ATOM 0 HG21 THR A 440 -2.784 -8.142 10.728 1.00 15.00 H new ATOM 0 HG22 THR A 440 -1.690 -7.021 11.571 1.00 15.00 H new ATOM 0 HG23 THR A 440 -1.922 -6.883 9.812 1.00 15.00 H new ATOM 163 N ALA A 441 2.259 -9.110 11.515 1.00 15.00 N ATOM 164 CA ALA A 441 3.394 -10.022 11.678 1.00 15.00 C ATOM 165 C ALA A 441 3.078 -11.444 11.193 1.00 15.00 C ATOM 166 O ALA A 441 3.807 -12.389 11.492 1.00 15.00 O ATOM 167 CB ALA A 441 3.828 -10.050 13.135 1.00 15.00 C ATOM 0 H ALA A 441 1.859 -8.782 12.394 1.00 15.00 H new ATOM 0 HA ALA A 441 4.207 -9.645 11.057 1.00 15.00 H new ATOM 0 HB1 ALA A 441 4.672 -10.730 13.250 1.00 15.00 H new ATOM 0 HB2 ALA A 441 4.124 -9.048 13.446 1.00 15.00 H new ATOM 0 HB3 ALA A 441 2.999 -10.392 13.755 1.00 15.00 H new ATOM 173 N ASP A 442 2.001 -11.585 10.432 1.00 15.00 N ATOM 174 CA ASP A 442 1.630 -12.858 9.833 1.00 15.00 C ATOM 175 C ASP A 442 2.134 -12.904 8.386 1.00 15.00 C ATOM 176 O ASP A 442 1.832 -13.826 7.627 1.00 15.00 O ATOM 177 CB ASP A 442 0.108 -13.028 9.886 1.00 15.00 C ATOM 178 CG ASP A 442 -0.353 -14.418 9.489 1.00 15.00 C ATOM 179 OD1 ASP A 442 0.037 -15.396 10.163 1.00 15.00 O ATOM 180 OD2 ASP A 442 -1.136 -14.537 8.526 1.00 15.00 O1- ATOM 0 H ASP A 442 1.362 -10.821 10.213 1.00 15.00 H new ATOM 0 HA ASP A 442 2.087 -13.677 10.388 1.00 15.00 H new ATOM 0 HB2 ASP A 442 -0.240 -12.812 10.896 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -0.356 -12.296 9.225 1.00 15.00 H new ATOM 185 N GLY A 443 2.939 -11.910 8.025 1.00 15.00 N ATOM 186 CA GLY A 443 3.491 -11.839 6.683 1.00 15.00 C ATOM 187 C GLY A 443 2.607 -11.056 5.734 1.00 15.00 C ATOM 188 O GLY A 443 2.515 -11.378 4.546 1.00 15.00 O ATOM 0 H GLY A 443 3.221 -11.148 8.641 1.00 15.00 H new ATOM 0 HA2 GLY A 443 4.477 -11.375 6.723 1.00 15.00 H new ATOM 0 HA3 GLY A 443 3.629 -12.849 6.296 1.00 15.00 H new ATOM 192 N LYS A 444 1.959 -10.026 6.255 1.00 15.00 N ATOM 193 CA LYS A 444 1.080 -9.197 5.448 1.00 15.00 C ATOM 194 C LYS A 444 1.721 -7.840 5.181 1.00 15.00 C ATOM 195 O LYS A 444 1.849 -7.020 6.087 1.00 15.00 O ATOM 196 CB LYS A 444 -0.280 -9.022 6.141 1.00 15.00 C ATOM 197 CG LYS A 444 -1.263 -8.148 5.372 1.00 15.00 C ATOM 198 CD LYS A 444 -2.660 -8.203 5.970 1.00 15.00 C ATOM 199 CE LYS A 444 -3.210 -9.622 5.942 1.00 15.00 C ATOM 200 NZ LYS A 444 -4.616 -9.688 6.419 1.00 15.00 N1+ ATOM 0 H LYS A 444 2.026 -9.745 7.233 1.00 15.00 H new ATOM 0 HA LYS A 444 0.919 -9.696 4.492 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -0.727 -10.004 6.294 1.00 15.00 H new ATOM 0 HB3 LYS A 444 -0.120 -8.588 7.128 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -0.909 -7.117 5.372 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -1.300 -8.472 4.332 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -2.634 -7.839 6.997 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -3.324 -7.541 5.414 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -3.154 -10.012 4.926 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -2.586 -10.264 6.564 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -4.949 -10.673 6.383 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -4.667 -9.341 7.398 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -5.217 -9.097 5.810 1.00 15.00 H new ATOM 214 N THR A 445 2.168 -7.639 3.950 1.00 15.00 N ATOM 215 CA THR A 445 2.665 -6.344 3.506 1.00 15.00 C ATOM 216 C THR A 445 1.777 -5.830 2.381 1.00 15.00 C ATOM 217 O THR A 445 2.010 -6.118 1.209 1.00 15.00 O ATOM 218 CB THR A 445 4.125 -6.436 3.013 1.00 15.00 C ATOM 219 OG1 THR A 445 4.946 -7.027 4.029 1.00 15.00 O ATOM 220 CG2 THR A 445 4.676 -5.061 2.649 1.00 15.00 C ATOM 0 H THR A 445 2.197 -8.365 3.234 1.00 15.00 H new ATOM 0 HA THR A 445 2.641 -5.657 4.352 1.00 15.00 H new ATOM 0 HB THR A 445 4.138 -7.058 2.118 1.00 15.00 H new ATOM 0 HG1 THR A 445 5.871 -7.084 3.710 1.00 15.00 H new ATOM 0 HG21 THR A 445 5.706 -5.161 2.306 1.00 15.00 H new ATOM 0 HG22 THR A 445 4.070 -4.624 1.855 1.00 15.00 H new ATOM 0 HG23 THR A 445 4.647 -4.414 3.525 1.00 15.00 H new ATOM 228 N LEU A 446 0.742 -5.095 2.746 1.00 15.00 N ATOM 229 CA LEU A 446 -0.297 -4.722 1.803 1.00 15.00 C ATOM 230 C LEU A 446 -0.476 -3.218 1.727 1.00 15.00 C ATOM 231 O LEU A 446 -0.638 -2.546 2.743 1.00 15.00 O ATOM 232 CB LEU A 446 -1.597 -5.425 2.210 1.00 15.00 C ATOM 233 CG LEU A 446 -2.910 -4.906 1.604 1.00 15.00 C ATOM 234 CD1 LEU A 446 -2.848 -4.714 0.097 1.00 15.00 C ATOM 235 CD2 LEU A 446 -4.092 -5.782 2.004 1.00 15.00 C ATOM 0 H LEU A 446 0.598 -4.743 3.693 1.00 15.00 H new ATOM 0 HA LEU A 446 -0.007 -5.042 0.802 1.00 15.00 H new ATOM 0 HB2 LEU A 446 -1.503 -6.480 1.952 1.00 15.00 H new ATOM 0 HB3 LEU A 446 -1.683 -5.369 3.295 1.00 15.00 H new ATOM 0 HG LEU A 446 -3.062 -3.913 2.026 1.00 15.00 H new ATOM 0 HD11 LEU A 446 -3.809 -4.346 -0.263 1.00 15.00 H new ATOM 0 HD12 LEU A 446 -2.069 -3.992 -0.146 1.00 15.00 H new ATOM 0 HD13 LEU A 446 -2.622 -5.667 -0.382 1.00 15.00 H new ATOM 0 HD21 LEU A 446 -5.005 -5.387 1.559 1.00 15.00 H new ATOM 0 HD22 LEU A 446 -3.927 -6.800 1.650 1.00 15.00 H new ATOM 0 HD23 LEU A 446 -4.191 -5.787 3.090 1.00 15.00 H new ATOM 247 N TYR A 447 -0.412 -2.708 0.506 1.00 15.00 N ATOM 248 CA TYR A 447 -0.758 -1.329 0.224 1.00 15.00 C ATOM 249 C TYR A 447 -2.012 -1.290 -0.644 1.00 15.00 C ATOM 250 O TYR A 447 -1.932 -1.363 -1.870 1.00 15.00 O ATOM 251 CB TYR A 447 0.395 -0.603 -0.479 1.00 15.00 C ATOM 252 CG TYR A 447 1.615 -0.387 0.389 1.00 15.00 C ATOM 253 CD1 TYR A 447 2.382 -1.456 0.839 1.00 15.00 C ATOM 254 CD2 TYR A 447 1.990 0.892 0.767 1.00 15.00 C ATOM 255 CE1 TYR A 447 3.487 -1.252 1.639 1.00 15.00 C ATOM 256 CE2 TYR A 447 3.094 1.103 1.570 1.00 15.00 C ATOM 257 CZ TYR A 447 3.837 0.031 2.001 1.00 15.00 C ATOM 258 OH TYR A 447 4.930 0.250 2.811 1.00 15.00 O ATOM 0 H TYR A 447 -0.119 -3.240 -0.314 1.00 15.00 H new ATOM 0 HA TYR A 447 -0.949 -0.817 1.167 1.00 15.00 H new ATOM 0 HB2 TYR A 447 0.687 -1.176 -1.359 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.038 0.365 -0.832 1.00 15.00 H new ATOM 0 HD1 TYR A 447 2.108 -2.462 0.558 1.00 15.00 H new ATOM 0 HD2 TYR A 447 1.410 1.738 0.428 1.00 15.00 H new ATOM 0 HE1 TYR A 447 4.074 -2.092 1.979 1.00 15.00 H new ATOM 0 HE2 TYR A 447 3.372 2.106 1.858 1.00 15.00 H new ATOM 0 HH TYR A 447 5.034 1.212 2.967 1.00 15.00 H new ATOM 268 N TYR A 448 -3.171 -1.241 0.003 1.00 15.00 N ATOM 269 CA TYR A 448 -4.453 -1.210 -0.723 1.00 15.00 C ATOM 270 C TYR A 448 -4.885 0.229 -1.028 1.00 15.00 C ATOM 271 O TYR A 448 -5.064 1.040 -0.124 1.00 15.00 O ATOM 272 CB TYR A 448 -5.538 -1.943 0.090 1.00 15.00 C ATOM 273 CG TYR A 448 -6.967 -1.551 -0.250 1.00 15.00 C ATOM 274 CD1 TYR A 448 -7.638 -2.093 -1.348 1.00 15.00 C ATOM 275 CD2 TYR A 448 -7.648 -0.639 0.546 1.00 15.00 C ATOM 276 CE1 TYR A 448 -8.946 -1.724 -1.638 1.00 15.00 C ATOM 277 CE2 TYR A 448 -8.945 -0.271 0.263 1.00 15.00 C ATOM 278 CZ TYR A 448 -9.589 -0.812 -0.825 1.00 15.00 C ATOM 279 OH TYR A 448 -10.883 -0.435 -1.099 1.00 15.00 O ATOM 0 H TYR A 448 -3.259 -1.222 1.019 1.00 15.00 H new ATOM 0 HA TYR A 448 -4.319 -1.723 -1.675 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -5.424 -3.016 -0.065 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -5.367 -1.754 1.150 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -7.134 -2.809 -1.980 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -7.151 -0.210 1.404 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -9.455 -2.147 -2.492 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -9.455 0.441 0.895 1.00 15.00 H new ATOM 0 HH TYR A 448 -11.184 0.212 -0.428 1.00 15.00 H new ATOM 289 N ASN A 449 -5.060 0.532 -2.309 1.00 15.00 N ATOM 290 CA ASN A 449 -5.398 1.886 -2.744 1.00 15.00 C ATOM 291 C ASN A 449 -6.541 1.883 -3.745 1.00 15.00 C ATOM 292 O ASN A 449 -6.685 0.966 -4.547 1.00 15.00 O ATOM 293 CB ASN A 449 -4.189 2.588 -3.339 1.00 15.00 C ATOM 294 CG ASN A 449 -4.487 4.008 -3.788 1.00 15.00 C ATOM 295 OD1 ASN A 449 -5.342 4.688 -3.228 1.00 15.00 O ATOM 296 ND2 ASN A 449 -3.774 4.473 -4.792 1.00 15.00 N ATOM 0 H ASN A 449 -4.973 -0.143 -3.069 1.00 15.00 H new ATOM 0 HA ASN A 449 -5.721 2.434 -1.859 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.387 2.607 -2.601 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.825 2.013 -4.190 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -3.924 5.425 -5.127 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -3.071 3.882 -5.235 1.00 15.00 H new ATOM 303 N ASN A 450 -7.298 2.966 -3.734 1.00 15.00 N ATOM 304 CA ASN A 450 -8.566 3.045 -4.423 1.00 15.00 C ATOM 305 C ASN A 450 -8.372 3.539 -5.844 1.00 15.00 C ATOM 306 O ASN A 450 -9.347 3.742 -6.561 1.00 15.00 O ATOM 307 CB ASN A 450 -9.528 3.968 -3.666 1.00 15.00 C ATOM 308 CG ASN A 450 -9.017 5.396 -3.557 1.00 15.00 C ATOM 309 OD1 ASN A 450 -9.268 6.226 -4.429 1.00 15.00 O ATOM 310 ND2 ASN A 450 -8.309 5.697 -2.477 1.00 15.00 N ATOM 0 H ASN A 450 -7.044 3.822 -3.240 1.00 15.00 H new ATOM 0 HA ASN A 450 -8.999 2.045 -4.462 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -10.494 3.971 -4.172 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -9.693 3.569 -2.665 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -7.952 6.644 -2.348 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -8.121 4.982 -1.775 1.00 15.00 H new ATOM 317 N ARG A 451 -7.102 3.741 -6.229 1.00 15.00 N ATOM 318 CA ARG A 451 -6.752 4.028 -7.640 1.00 15.00 C ATOM 319 C ARG A 451 -7.641 3.252 -8.609 1.00 15.00 C ATOM 320 O ARG A 451 -8.511 3.820 -9.263 1.00 15.00 O ATOM 321 CB ARG A 451 -5.278 3.746 -7.943 1.00 15.00 C ATOM 322 CG ARG A 451 -4.392 4.960 -7.727 1.00 15.00 C ATOM 323 CD ARG A 451 -2.913 4.651 -7.908 1.00 15.00 C ATOM 324 NE ARG A 451 -2.628 3.707 -8.994 1.00 15.00 N ATOM 325 CZ ARG A 451 -1.565 3.801 -9.798 1.00 15.00 C ATOM 326 NH1 ARG A 451 -0.802 4.888 -9.777 1.00 15.00 N1+ ATOM 327 NH2 ARG A 451 -1.274 2.814 -10.635 1.00 15.00 N ATOM 0 H ARG A 451 -6.304 3.713 -5.595 1.00 15.00 H new ATOM 0 HA ARG A 451 -6.926 5.094 -7.784 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -4.931 2.930 -7.309 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -5.181 3.410 -8.975 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -4.683 5.745 -8.425 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -4.557 5.350 -6.723 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -2.379 5.582 -8.100 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -2.521 4.245 -6.976 1.00 15.00 H new ATOM 0 HE ARG A 451 -3.278 2.935 -9.144 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -1.026 5.656 -9.145 1.00 15.00 H new ATOM 0 HH12 ARG A 451 0.008 4.954 -10.393 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -1.862 1.981 -10.666 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -0.462 2.888 -11.248 1.00 15.00 H new ATOM 341 N THR A 452 -7.402 1.963 -8.694 1.00 15.00 N ATOM 342 CA THR A 452 -8.276 1.045 -9.404 1.00 15.00 C ATOM 343 C THR A 452 -8.788 0.004 -8.420 1.00 15.00 C ATOM 344 O THR A 452 -9.556 -0.891 -8.772 1.00 15.00 O ATOM 345 CB THR A 452 -7.532 0.356 -10.561 1.00 15.00 C ATOM 346 OG1 THR A 452 -6.276 -0.148 -10.092 1.00 15.00 O ATOM 347 CG2 THR A 452 -7.299 1.319 -11.714 1.00 15.00 C ATOM 0 H THR A 452 -6.590 1.514 -8.270 1.00 15.00 H new ATOM 0 HA THR A 452 -9.110 1.602 -9.831 1.00 15.00 H new ATOM 0 HB THR A 452 -8.148 -0.467 -10.923 1.00 15.00 H new ATOM 0 HG1 THR A 452 -5.603 0.563 -10.130 1.00 15.00 H new ATOM 0 HG21 THR A 452 -6.771 0.804 -12.517 1.00 15.00 H new ATOM 0 HG22 THR A 452 -8.258 1.682 -12.084 1.00 15.00 H new ATOM 0 HG23 THR A 452 -6.701 2.162 -11.369 1.00 15.00 H new ATOM 355 N LEU A 453 -8.339 0.177 -7.172 1.00 15.00 N ATOM 356 CA LEU A 453 -8.316 -0.860 -6.144 1.00 15.00 C ATOM 357 C LEU A 453 -7.095 -1.717 -6.382 1.00 15.00 C ATOM 358 O LEU A 453 -7.110 -2.937 -6.231 1.00 15.00 O ATOM 359 CB LEU A 453 -9.590 -1.710 -6.068 1.00 15.00 C ATOM 360 CG LEU A 453 -10.808 -1.018 -5.448 1.00 15.00 C ATOM 361 CD1 LEU A 453 -11.692 -2.044 -4.760 1.00 15.00 C ATOM 362 CD2 LEU A 453 -10.390 0.069 -4.469 1.00 15.00 C ATOM 0 H LEU A 453 -7.972 1.070 -6.843 1.00 15.00 H new ATOM 0 HA LEU A 453 -8.270 -0.368 -5.173 1.00 15.00 H new ATOM 0 HB2 LEU A 453 -9.851 -2.033 -7.076 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -9.372 -2.609 -5.492 1.00 15.00 H new ATOM 0 HG LEU A 453 -11.373 -0.540 -6.249 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -12.556 -1.544 -4.322 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -12.030 -2.780 -5.489 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -11.125 -2.545 -3.975 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -11.278 0.540 -4.047 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -9.797 -0.372 -3.667 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -9.795 0.819 -4.990 1.00 15.00 H new ATOM 374 N GLU A 454 -6.019 -1.023 -6.718 1.00 15.00 N ATOM 375 CA GLU A 454 -4.742 -1.639 -6.995 1.00 15.00 C ATOM 376 C GLU A 454 -3.952 -1.738 -5.704 1.00 15.00 C ATOM 377 O GLU A 454 -3.662 -0.726 -5.060 1.00 15.00 O ATOM 378 CB GLU A 454 -3.987 -0.807 -8.035 1.00 15.00 C ATOM 379 CG GLU A 454 -2.608 -1.336 -8.389 1.00 15.00 C ATOM 380 CD GLU A 454 -2.000 -0.601 -9.568 1.00 15.00 C ATOM 381 OE1 GLU A 454 -2.477 0.511 -9.896 1.00 15.00 O1- ATOM 382 OE2 GLU A 454 -1.067 -1.143 -10.192 1.00 15.00 O ATOM 0 H GLU A 454 -6.013 -0.007 -6.805 1.00 15.00 H new ATOM 0 HA GLU A 454 -4.886 -2.641 -7.398 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -4.586 -0.755 -8.944 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -3.886 0.212 -7.662 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -1.951 -1.240 -7.525 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -2.677 -2.399 -8.621 1.00 15.00 H new ATOM 389 N SER A 455 -3.651 -2.955 -5.308 1.00 15.00 N ATOM 390 CA SER A 455 -2.948 -3.195 -4.071 1.00 15.00 C ATOM 391 C SER A 455 -1.523 -3.660 -4.348 1.00 15.00 C ATOM 392 O SER A 455 -1.307 -4.722 -4.932 1.00 15.00 O ATOM 393 CB SER A 455 -3.712 -4.231 -3.254 1.00 15.00 C ATOM 394 OG SER A 455 -5.012 -3.759 -2.930 1.00 15.00 O ATOM 0 H SER A 455 -3.885 -3.799 -5.831 1.00 15.00 H new ATOM 0 HA SER A 455 -2.887 -2.268 -3.501 1.00 15.00 H new ATOM 0 HB2 SER A 455 -3.788 -5.161 -3.817 1.00 15.00 H new ATOM 0 HB3 SER A 455 -3.163 -4.456 -2.339 1.00 15.00 H new ATOM 0 HG SER A 455 -5.486 -4.439 -2.407 1.00 15.00 H new ATOM 400 N THR A 456 -0.558 -2.846 -3.954 1.00 15.00 N ATOM 401 CA THR A 456 0.840 -3.174 -4.153 1.00 15.00 C ATOM 402 C THR A 456 1.401 -3.905 -2.939 1.00 15.00 C ATOM 403 O THR A 456 1.402 -3.376 -1.826 1.00 15.00 O ATOM 404 CB THR A 456 1.669 -1.907 -4.436 1.00 15.00 C ATOM 405 OG1 THR A 456 1.363 -0.896 -3.469 1.00 15.00 O ATOM 406 CG2 THR A 456 1.391 -1.378 -5.835 1.00 15.00 C ATOM 0 H THR A 456 -0.720 -1.951 -3.493 1.00 15.00 H new ATOM 0 HA THR A 456 0.907 -3.832 -5.020 1.00 15.00 H new ATOM 0 HB THR A 456 2.725 -2.168 -4.367 1.00 15.00 H new ATOM 0 HG1 THR A 456 1.165 -0.053 -3.928 1.00 15.00 H new ATOM 0 HG21 THR A 456 1.988 -0.483 -6.011 1.00 15.00 H new ATOM 0 HG22 THR A 456 1.652 -2.139 -6.570 1.00 15.00 H new ATOM 0 HG23 THR A 456 0.333 -1.132 -5.927 1.00 15.00 H new ATOM 414 N TRP A 457 1.857 -5.128 -3.162 1.00 15.00 N ATOM 415 CA TRP A 457 2.415 -5.955 -2.099 1.00 15.00 C ATOM 416 C TRP A 457 3.929 -5.891 -2.152 1.00 15.00 C ATOM 417 O TRP A 457 4.639 -6.539 -1.382 1.00 15.00 O ATOM 418 CB TRP A 457 1.863 -7.384 -2.206 1.00 15.00 C ATOM 419 CG TRP A 457 0.387 -7.372 -1.966 1.00 15.00 C ATOM 420 CD1 TRP A 457 -0.568 -6.927 -2.828 1.00 15.00 C ATOM 421 CD2 TRP A 457 -0.304 -7.762 -0.772 1.00 15.00 C ATOM 422 NE1 TRP A 457 -1.799 -6.975 -2.234 1.00 15.00 N ATOM 423 CE2 TRP A 457 -1.664 -7.488 -0.977 1.00 15.00 C ATOM 424 CE3 TRP A 457 0.091 -8.307 0.450 1.00 15.00 C ATOM 425 CZ2 TRP A 457 -2.626 -7.722 0.000 1.00 15.00 C ATOM 426 CZ3 TRP A 457 -0.877 -8.552 1.407 1.00 15.00 C ATOM 427 CH2 TRP A 457 -2.213 -8.248 1.183 1.00 15.00 C ATOM 0 H TRP A 457 1.852 -5.575 -4.079 1.00 15.00 H new ATOM 0 HA TRP A 457 2.114 -5.578 -1.121 1.00 15.00 H new ATOM 0 HB2 TRP A 457 2.078 -7.794 -3.193 1.00 15.00 H new ATOM 0 HB3 TRP A 457 2.355 -8.030 -1.478 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -0.381 -6.585 -3.835 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -2.676 -6.676 -2.661 1.00 15.00 H new ATOM 0 HE3 TRP A 457 1.129 -8.532 0.644 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 -3.667 -7.493 -0.176 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -0.587 -8.990 2.351 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -2.937 -8.433 1.963 1.00 15.00 H new ATOM 438 N GLU A 458 4.402 -5.082 -3.082 1.00 15.00 N ATOM 439 CA GLU A 458 5.762 -4.597 -3.072 1.00 15.00 C ATOM 440 C GLU A 458 5.707 -3.109 -2.756 1.00 15.00 C ATOM 441 O GLU A 458 4.914 -2.378 -3.352 1.00 15.00 O ATOM 442 CB GLU A 458 6.442 -4.841 -4.417 1.00 15.00 C ATOM 443 CG GLU A 458 7.902 -4.425 -4.431 1.00 15.00 C ATOM 444 CD GLU A 458 8.569 -4.682 -5.763 1.00 15.00 C ATOM 445 OE1 GLU A 458 8.409 -3.856 -6.686 1.00 15.00 O ATOM 446 OE2 GLU A 458 9.264 -5.711 -5.897 1.00 15.00 O1- ATOM 0 H GLU A 458 3.847 -4.743 -3.868 1.00 15.00 H new ATOM 0 HA GLU A 458 6.349 -5.128 -2.322 1.00 15.00 H new ATOM 0 HB2 GLU A 458 6.370 -5.899 -4.667 1.00 15.00 H new ATOM 0 HB3 GLU A 458 5.907 -4.293 -5.193 1.00 15.00 H new ATOM 0 HG2 GLU A 458 7.976 -3.364 -4.191 1.00 15.00 H new ATOM 0 HG3 GLU A 458 8.437 -4.966 -3.651 1.00 15.00 H new ATOM 453 N LYS A 459 6.534 -2.670 -1.824 1.00 15.00 N ATOM 454 CA LYS A 459 6.428 -1.324 -1.272 1.00 15.00 C ATOM 455 C LYS A 459 6.758 -0.244 -2.305 1.00 15.00 C ATOM 456 O LYS A 459 7.873 -0.179 -2.822 1.00 15.00 O ATOM 457 CB LYS A 459 7.326 -1.202 -0.043 1.00 15.00 C ATOM 458 CG LYS A 459 7.081 -2.314 0.965 1.00 15.00 C ATOM 459 CD LYS A 459 7.790 -2.066 2.282 1.00 15.00 C ATOM 460 CE LYS A 459 9.301 -2.058 2.121 1.00 15.00 C ATOM 461 NZ LYS A 459 9.999 -1.931 3.429 1.00 15.00 N1+ ATOM 0 H LYS A 459 7.292 -3.227 -1.429 1.00 15.00 H new ATOM 0 HA LYS A 459 5.391 -1.162 -0.978 1.00 15.00 H new ATOM 0 HB2 LYS A 459 8.370 -1.222 -0.356 1.00 15.00 H new ATOM 0 HB3 LYS A 459 7.155 -0.237 0.435 1.00 15.00 H new ATOM 0 HG2 LYS A 459 6.010 -2.409 1.144 1.00 15.00 H new ATOM 0 HG3 LYS A 459 7.419 -3.262 0.546 1.00 15.00 H new ATOM 0 HD2 LYS A 459 7.464 -1.111 2.695 1.00 15.00 H new ATOM 0 HD3 LYS A 459 7.506 -2.837 2.998 1.00 15.00 H new ATOM 0 HE2 LYS A 459 9.618 -2.977 1.628 1.00 15.00 H new ATOM 0 HE3 LYS A 459 9.592 -1.232 1.473 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 11.028 -1.930 3.275 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 9.716 -1.042 3.888 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 9.742 -2.733 4.039 1.00 15.00 H new ATOM 475 N PRO A 460 5.767 0.611 -2.613 1.00 15.00 N ATOM 476 CA PRO A 460 5.904 1.694 -3.586 1.00 15.00 C ATOM 477 C PRO A 460 6.490 2.968 -2.974 1.00 15.00 C ATOM 478 O PRO A 460 6.453 3.162 -1.758 1.00 15.00 O ATOM 479 CB PRO A 460 4.458 1.934 -4.016 1.00 15.00 C ATOM 480 CG PRO A 460 3.651 1.627 -2.802 1.00 15.00 C ATOM 481 CD PRO A 460 4.410 0.572 -2.033 1.00 15.00 C ATOM 0 HA PRO A 460 6.584 1.436 -4.397 1.00 15.00 H new ATOM 0 HB2 PRO A 460 4.307 2.963 -4.343 1.00 15.00 H new ATOM 0 HB3 PRO A 460 4.180 1.290 -4.850 1.00 15.00 H new ATOM 0 HG2 PRO A 460 3.509 2.521 -2.195 1.00 15.00 H new ATOM 0 HG3 PRO A 460 2.659 1.267 -3.077 1.00 15.00 H new ATOM 0 HD2 PRO A 460 4.426 0.791 -0.965 1.00 15.00 H new ATOM 0 HD3 PRO A 460 3.955 -0.411 -2.150 1.00 15.00 H new