USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 217 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 452 THR OG1 : rot -160:sc= -0.322 USER MOD Set 1.2: A 454 TYR OH : rot 180:sc= 0.472 USER MOD Set 2.1: A 436 THR OG1 : rot 112:sc= 1.24 USER MOD Set 2.2: A 450 ASN :FLIP amide:sc= 1.04 F(o=-0.85,f=2.3) USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 440 THR OG1 : rot 104:sc= -2.63! USER MOD Single : A 444 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 445 THR OG1 : rot 180:sc= -0.39 USER MOD Single : A 446 TYR OH : rot 180:sc= 0 USER MOD Single : A 447 TYR OH : rot 180:sc= 0 USER MOD Single : A 448 TYR OH : rot 180:sc= -0.0923 USER MOD Single : A 449 ASN : amide:sc= -5.81! C(o=-5.8!,f=-24!) USER MOD Single : A 455 SER OG : rot 49:sc= 0.00939 USER MOD Single : A 456 THR OG1 : rot -100:sc= 0.884 USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 434 -9.259 0.028 -0.607 1.00 15.00 N ATOM 72 CA GLU A 434 -8.747 -0.223 -1.946 1.00 15.00 C ATOM 73 C GLU A 434 -7.265 -0.517 -1.905 1.00 15.00 C ATOM 74 O GLU A 434 -6.761 -1.322 -2.681 1.00 15.00 O ATOM 75 CB GLU A 434 -9.005 0.984 -2.844 1.00 15.00 C ATOM 76 CG GLU A 434 -8.470 2.284 -2.271 1.00 15.00 C ATOM 77 CD GLU A 434 -9.140 3.511 -2.851 1.00 15.00 C ATOM 78 OE1 GLU A 434 -10.377 3.623 -2.734 1.00 15.00 O ATOM 79 OE2 GLU A 434 -8.429 4.374 -3.405 1.00 15.00 O ATOM 0 HA GLU A 434 -9.266 -1.091 -2.351 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -8.547 0.808 -3.817 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -10.078 1.082 -3.010 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -8.606 2.280 -1.190 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -7.397 2.341 -2.457 1.00 15.00 H new ATOM 86 N TRP A 435 -6.579 0.124 -0.981 1.00 15.00 N ATOM 87 CA TRP A 435 -5.142 0.015 -0.890 1.00 15.00 C ATOM 88 C TRP A 435 -4.783 -1.137 0.003 1.00 15.00 C ATOM 89 O TRP A 435 -5.426 -1.355 1.028 1.00 15.00 O ATOM 90 CB TRP A 435 -4.543 1.304 -0.336 1.00 15.00 C ATOM 91 CG TRP A 435 -4.321 2.349 -1.383 1.00 15.00 C ATOM 92 CD1 TRP A 435 -5.218 3.277 -1.828 1.00 15.00 C ATOM 93 CD2 TRP A 435 -3.117 2.565 -2.123 1.00 15.00 C ATOM 94 NE1 TRP A 435 -4.645 4.046 -2.812 1.00 15.00 N ATOM 95 CE2 TRP A 435 -3.354 3.634 -3.004 1.00 15.00 C ATOM 96 CE3 TRP A 435 -1.859 1.954 -2.125 1.00 15.00 C ATOM 97 CZ2 TRP A 435 -2.380 4.106 -3.879 1.00 15.00 C ATOM 98 CZ3 TRP A 435 -0.894 2.425 -2.992 1.00 15.00 C ATOM 99 CH2 TRP A 435 -1.159 3.493 -3.858 1.00 15.00 C ATOM 0 H TRP A 435 -7.001 0.731 -0.278 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.737 -0.156 -1.888 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -5.205 1.704 0.432 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -3.593 1.077 0.148 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -6.228 3.390 -1.461 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -5.107 4.802 -3.318 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.647 1.129 -1.461 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -2.582 4.927 -4.551 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 0.082 1.962 -3.003 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -0.382 3.839 -4.523 1.00 15.00 H new ATOM 110 N THR A 436 -3.747 -1.862 -0.357 1.00 15.00 N ATOM 111 CA THR A 436 -3.375 -2.984 0.419 1.00 15.00 C ATOM 112 C THR A 436 -1.922 -2.847 0.824 1.00 15.00 C ATOM 113 O THR A 436 -1.120 -2.315 0.069 1.00 15.00 O ATOM 114 CB THR A 436 -3.640 -4.343 -0.279 1.00 15.00 C ATOM 115 OG1 THR A 436 -4.956 -4.796 0.039 1.00 15.00 O ATOM 116 CG2 THR A 436 -2.643 -5.409 0.147 1.00 15.00 C ATOM 0 H THR A 436 -3.164 -1.684 -1.175 1.00 15.00 H new ATOM 0 HA THR A 436 -4.011 -2.993 1.304 1.00 15.00 H new ATOM 0 HB THR A 436 -3.533 -4.183 -1.352 1.00 15.00 H new ATOM 0 HG1 THR A 436 -5.514 -4.771 -0.766 1.00 15.00 H new ATOM 0 HG21 THR A 436 -2.868 -6.343 -0.367 1.00 15.00 H new ATOM 0 HG22 THR A 436 -1.634 -5.087 -0.110 1.00 15.00 H new ATOM 0 HG23 THR A 436 -2.712 -5.562 1.224 1.00 15.00 H new ATOM 124 N GLU A 437 -1.585 -3.251 2.022 1.00 15.00 N ATOM 125 CA GLU A 437 -0.182 -3.289 2.399 1.00 15.00 C ATOM 126 C GLU A 437 0.293 -4.731 2.538 1.00 15.00 C ATOM 127 O GLU A 437 -0.350 -5.555 3.186 1.00 15.00 O ATOM 128 CB GLU A 437 0.103 -2.484 3.675 1.00 15.00 C ATOM 129 CG GLU A 437 -0.475 -3.065 4.948 1.00 15.00 C ATOM 130 CD GLU A 437 -1.971 -2.883 5.074 1.00 15.00 C ATOM 131 OE1 GLU A 437 -2.725 -3.761 4.606 1.00 15.00 O ATOM 132 OE2 GLU A 437 -2.399 -1.869 5.665 1.00 15.00 O ATOM 0 H GLU A 437 -2.240 -3.553 2.743 1.00 15.00 H new ATOM 0 HA GLU A 437 0.383 -2.812 1.599 1.00 15.00 H new ATOM 0 HB2 GLU A 437 1.183 -2.393 3.794 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -0.290 -1.476 3.544 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -0.242 -4.129 4.990 1.00 15.00 H new ATOM 0 HG3 GLU A 437 0.012 -2.598 5.804 1.00 15.00 H new ATOM 139 N TYR A 438 1.422 -5.021 1.914 1.00 15.00 N ATOM 140 CA TYR A 438 2.017 -6.354 1.947 1.00 15.00 C ATOM 141 C TYR A 438 3.460 -6.272 2.384 1.00 15.00 C ATOM 142 O TYR A 438 4.145 -5.280 2.133 1.00 15.00 O ATOM 143 CB TYR A 438 1.978 -7.043 0.582 1.00 15.00 C ATOM 144 CG TYR A 438 0.635 -7.614 0.183 1.00 15.00 C ATOM 145 CD1 TYR A 438 -0.099 -8.400 1.064 1.00 15.00 C ATOM 146 CD2 TYR A 438 0.124 -7.399 -1.090 1.00 15.00 C ATOM 147 CE1 TYR A 438 -1.310 -8.950 0.688 1.00 15.00 C ATOM 148 CE2 TYR A 438 -1.088 -7.942 -1.471 1.00 15.00 C ATOM 149 CZ TYR A 438 -1.799 -8.719 -0.582 1.00 15.00 C ATOM 150 OH TYR A 438 -3.004 -9.265 -0.962 1.00 15.00 O ATOM 0 H TYR A 438 1.955 -4.342 1.370 1.00 15.00 H new ATOM 0 HA TYR A 438 1.427 -6.938 2.654 1.00 15.00 H new ATOM 0 HB2 TYR A 438 2.289 -6.326 -0.177 1.00 15.00 H new ATOM 0 HB3 TYR A 438 2.712 -7.849 0.579 1.00 15.00 H new ATOM 0 HD1 TYR A 438 0.283 -8.584 2.057 1.00 15.00 H new ATOM 0 HD2 TYR A 438 0.682 -6.798 -1.793 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -1.870 -9.557 1.384 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -1.477 -7.758 -2.462 1.00 15.00 H new ATOM 0 HH TYR A 438 -3.204 -9.005 -1.886 1.00 15.00 H new ATOM 160 N LYS A 439 3.919 -7.326 3.024 1.00 15.00 N ATOM 161 CA LYS A 439 5.310 -7.419 3.421 1.00 15.00 C ATOM 162 C LYS A 439 5.980 -8.627 2.813 1.00 15.00 C ATOM 163 O LYS A 439 5.401 -9.711 2.717 1.00 15.00 O ATOM 164 CB LYS A 439 5.486 -7.486 4.937 1.00 15.00 C ATOM 165 CG LYS A 439 5.636 -6.132 5.589 1.00 15.00 C ATOM 166 CD LYS A 439 4.333 -5.358 5.581 1.00 15.00 C ATOM 167 CE LYS A 439 3.239 -6.076 6.365 1.00 15.00 C ATOM 168 NZ LYS A 439 3.450 -5.994 7.835 1.00 15.00 N ATOM 0 H LYS A 439 3.350 -8.132 3.281 1.00 15.00 H new ATOM 0 HA LYS A 439 5.778 -6.507 3.052 1.00 15.00 H new ATOM 0 HB2 LYS A 439 4.626 -7.996 5.372 1.00 15.00 H new ATOM 0 HB3 LYS A 439 6.364 -8.090 5.166 1.00 15.00 H new ATOM 0 HG2 LYS A 439 5.978 -6.259 6.616 1.00 15.00 H new ATOM 0 HG3 LYS A 439 6.402 -5.560 5.067 1.00 15.00 H new ATOM 0 HD2 LYS A 439 4.496 -4.369 6.008 1.00 15.00 H new ATOM 0 HD3 LYS A 439 4.005 -5.211 4.552 1.00 15.00 H new ATOM 0 HE2 LYS A 439 2.271 -5.642 6.115 1.00 15.00 H new ATOM 0 HE3 LYS A 439 3.206 -7.123 6.063 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 2.682 -6.496 8.325 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 4.361 -6.432 8.080 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 3.455 -4.997 8.130 1.00 15.00 H new ATOM 182 N THR A 440 7.217 -8.421 2.442 1.00 15.00 N ATOM 183 CA THR A 440 8.111 -9.510 2.100 1.00 15.00 C ATOM 184 C THR A 440 8.820 -9.930 3.368 1.00 15.00 C ATOM 185 O THR A 440 8.933 -9.126 4.284 1.00 15.00 O ATOM 186 CB THR A 440 9.133 -9.125 1.020 1.00 15.00 C ATOM 187 OG1 THR A 440 9.646 -7.818 1.276 1.00 15.00 O ATOM 188 CG2 THR A 440 8.510 -9.185 -0.366 1.00 15.00 C ATOM 0 H THR A 440 7.638 -7.495 2.367 1.00 15.00 H new ATOM 0 HA THR A 440 7.526 -10.328 1.680 1.00 15.00 H new ATOM 0 HB THR A 440 9.953 -9.842 1.053 1.00 15.00 H new ATOM 0 HG1 THR A 440 10.548 -7.889 1.653 1.00 15.00 H new ATOM 0 HG21 THR A 440 9.255 -8.908 -1.112 1.00 15.00 H new ATOM 0 HG22 THR A 440 8.158 -10.198 -0.563 1.00 15.00 H new ATOM 0 HG23 THR A 440 7.670 -8.493 -0.418 1.00 15.00 H new ATOM 196 N ALA A 441 9.202 -11.195 3.464 1.00 15.00 N ATOM 197 CA ALA A 441 9.798 -11.752 4.688 1.00 15.00 C ATOM 198 C ALA A 441 10.883 -10.857 5.319 1.00 15.00 C ATOM 199 O ALA A 441 11.129 -10.941 6.522 1.00 15.00 O ATOM 200 CB ALA A 441 10.375 -13.130 4.399 1.00 15.00 C ATOM 0 H ALA A 441 9.112 -11.869 2.704 1.00 15.00 H new ATOM 0 HA ALA A 441 8.991 -11.816 5.418 1.00 15.00 H new ATOM 0 HB1 ALA A 441 10.815 -13.538 5.309 1.00 15.00 H new ATOM 0 HB2 ALA A 441 9.581 -13.791 4.052 1.00 15.00 H new ATOM 0 HB3 ALA A 441 11.142 -13.049 3.629 1.00 15.00 H new ATOM 206 N ASP A 442 11.528 -10.006 4.527 1.00 15.00 N ATOM 207 CA ASP A 442 12.570 -9.119 5.052 1.00 15.00 C ATOM 208 C ASP A 442 11.965 -7.848 5.661 1.00 15.00 C ATOM 209 O ASP A 442 12.679 -6.999 6.192 1.00 15.00 O ATOM 210 CB ASP A 442 13.567 -8.749 3.957 1.00 15.00 C ATOM 211 CG ASP A 442 12.982 -7.816 2.920 1.00 15.00 C ATOM 212 OD1 ASP A 442 12.001 -8.202 2.250 1.00 15.00 O ATOM 213 OD2 ASP A 442 13.509 -6.698 2.761 1.00 15.00 O ATOM 0 H ASP A 442 11.352 -9.909 3.527 1.00 15.00 H new ATOM 0 HA ASP A 442 13.095 -9.660 5.840 1.00 15.00 H new ATOM 0 HB2 ASP A 442 14.439 -8.279 4.411 1.00 15.00 H new ATOM 0 HB3 ASP A 442 13.914 -9.658 3.466 1.00 15.00 H new ATOM 218 N GLY A 443 10.651 -7.730 5.573 1.00 15.00 N ATOM 219 CA GLY A 443 9.931 -6.659 6.233 1.00 15.00 C ATOM 220 C GLY A 443 9.785 -5.439 5.364 1.00 15.00 C ATOM 221 O GLY A 443 9.714 -4.317 5.860 1.00 15.00 O ATOM 0 H GLY A 443 10.058 -8.370 5.045 1.00 15.00 H new ATOM 0 HA2 GLY A 443 8.942 -7.015 6.522 1.00 15.00 H new ATOM 0 HA3 GLY A 443 10.453 -6.387 7.151 1.00 15.00 H new ATOM 225 N LYS A 444 9.734 -5.662 4.063 1.00 15.00 N ATOM 226 CA LYS A 444 9.426 -4.595 3.135 1.00 15.00 C ATOM 227 C LYS A 444 7.951 -4.306 3.153 1.00 15.00 C ATOM 228 O LYS A 444 7.153 -5.102 2.661 1.00 15.00 O ATOM 229 CB LYS A 444 9.858 -4.950 1.719 1.00 15.00 C ATOM 230 CG LYS A 444 11.342 -4.853 1.545 1.00 15.00 C ATOM 231 CD LYS A 444 11.781 -5.056 0.107 1.00 15.00 C ATOM 232 CE LYS A 444 13.282 -4.881 -0.034 1.00 15.00 C ATOM 233 NZ LYS A 444 13.728 -4.964 -1.449 1.00 15.00 N ATOM 0 H LYS A 444 9.902 -6.570 3.629 1.00 15.00 H new ATOM 0 HA LYS A 444 9.978 -3.709 3.450 1.00 15.00 H new ATOM 0 HB2 LYS A 444 9.531 -5.963 1.483 1.00 15.00 H new ATOM 0 HB3 LYS A 444 9.366 -4.283 1.012 1.00 15.00 H new ATOM 0 HG2 LYS A 444 11.680 -3.875 1.889 1.00 15.00 H new ATOM 0 HG3 LYS A 444 11.826 -5.598 2.176 1.00 15.00 H new ATOM 0 HD2 LYS A 444 11.495 -6.053 -0.227 1.00 15.00 H new ATOM 0 HD3 LYS A 444 11.266 -4.344 -0.538 1.00 15.00 H new ATOM 0 HE2 LYS A 444 13.574 -3.916 0.381 1.00 15.00 H new ATOM 0 HE3 LYS A 444 13.792 -5.647 0.551 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 14.759 -4.839 -1.496 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 13.474 -5.894 -1.839 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 13.263 -4.217 -2.004 1.00 15.00 H new ATOM 247 N THR A 445 7.574 -3.194 3.750 1.00 15.00 N ATOM 248 CA THR A 445 6.195 -2.802 3.712 1.00 15.00 C ATOM 249 C THR A 445 5.963 -1.919 2.495 1.00 15.00 C ATOM 250 O THR A 445 6.117 -0.699 2.551 1.00 15.00 O ATOM 251 CB THR A 445 5.790 -2.042 4.990 1.00 15.00 C ATOM 252 OG1 THR A 445 6.225 -2.769 6.146 1.00 15.00 O ATOM 253 CG2 THR A 445 4.281 -1.840 5.048 1.00 15.00 C ATOM 0 H THR A 445 8.195 -2.562 4.256 1.00 15.00 H new ATOM 0 HA THR A 445 5.581 -3.701 3.649 1.00 15.00 H new ATOM 0 HB THR A 445 6.269 -1.063 4.973 1.00 15.00 H new ATOM 0 HG1 THR A 445 5.967 -2.281 6.956 1.00 15.00 H new ATOM 0 HG21 THR A 445 4.021 -1.301 5.959 1.00 15.00 H new ATOM 0 HG22 THR A 445 3.957 -1.264 4.181 1.00 15.00 H new ATOM 0 HG23 THR A 445 3.784 -2.810 5.045 1.00 15.00 H new ATOM 261 N TYR A 446 5.637 -2.554 1.391 1.00 15.00 N ATOM 262 CA TYR A 446 5.226 -1.841 0.193 1.00 15.00 C ATOM 263 C TYR A 446 3.722 -1.944 0.023 1.00 15.00 C ATOM 264 O TYR A 446 3.106 -2.938 0.415 1.00 15.00 O ATOM 265 CB TYR A 446 5.944 -2.385 -1.043 1.00 15.00 C ATOM 266 CG TYR A 446 5.689 -3.845 -1.326 1.00 15.00 C ATOM 267 CD1 TYR A 446 6.313 -4.831 -0.579 1.00 15.00 C ATOM 268 CD2 TYR A 446 4.837 -4.233 -2.349 1.00 15.00 C ATOM 269 CE1 TYR A 446 6.094 -6.166 -0.836 1.00 15.00 C ATOM 270 CE2 TYR A 446 4.612 -5.566 -2.619 1.00 15.00 C ATOM 271 CZ TYR A 446 5.241 -6.532 -1.860 1.00 15.00 C ATOM 272 OH TYR A 446 5.021 -7.863 -2.135 1.00 15.00 O ATOM 0 H TYR A 446 5.648 -3.569 1.294 1.00 15.00 H new ATOM 0 HA TYR A 446 5.500 -0.792 0.303 1.00 15.00 H new ATOM 0 HB2 TYR A 446 5.638 -1.801 -1.911 1.00 15.00 H new ATOM 0 HB3 TYR A 446 7.016 -2.234 -0.920 1.00 15.00 H new ATOM 0 HD1 TYR A 446 6.983 -4.548 0.219 1.00 15.00 H new ATOM 0 HD2 TYR A 446 4.342 -3.479 -2.943 1.00 15.00 H new ATOM 0 HE1 TYR A 446 6.585 -6.922 -0.241 1.00 15.00 H new ATOM 0 HE2 TYR A 446 3.947 -5.853 -3.420 1.00 15.00 H new ATOM 0 HH TYR A 446 4.394 -7.943 -2.884 1.00 15.00 H new ATOM 282 N TYR A 447 3.138 -0.931 -0.580 1.00 15.00 N ATOM 283 CA TYR A 447 1.697 -0.848 -0.671 1.00 15.00 C ATOM 284 C TYR A 447 1.198 -1.260 -2.045 1.00 15.00 C ATOM 285 O TYR A 447 1.351 -0.541 -3.034 1.00 15.00 O ATOM 286 CB TYR A 447 1.230 0.557 -0.290 1.00 15.00 C ATOM 287 CG TYR A 447 1.665 0.913 1.109 1.00 15.00 C ATOM 288 CD1 TYR A 447 1.007 0.383 2.208 1.00 15.00 C ATOM 289 CD2 TYR A 447 2.756 1.741 1.331 1.00 15.00 C ATOM 290 CE1 TYR A 447 1.419 0.665 3.493 1.00 15.00 C ATOM 291 CE2 TYR A 447 3.175 2.035 2.614 1.00 15.00 C ATOM 292 CZ TYR A 447 2.505 1.493 3.692 1.00 15.00 C ATOM 293 OH TYR A 447 2.922 1.773 4.973 1.00 15.00 O ATOM 0 H TYR A 447 3.638 -0.155 -1.014 1.00 15.00 H new ATOM 0 HA TYR A 447 1.264 -1.554 0.038 1.00 15.00 H new ATOM 0 HB2 TYR A 447 1.635 1.282 -0.996 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.144 0.615 -0.362 1.00 15.00 H new ATOM 0 HD1 TYR A 447 0.155 -0.263 2.055 1.00 15.00 H new ATOM 0 HD2 TYR A 447 3.285 2.162 0.489 1.00 15.00 H new ATOM 0 HE1 TYR A 447 0.896 0.241 4.337 1.00 15.00 H new ATOM 0 HE2 TYR A 447 4.022 2.686 2.773 1.00 15.00 H new ATOM 0 HH TYR A 447 3.699 2.369 4.941 1.00 15.00 H new ATOM 303 N TYR A 448 0.645 -2.457 -2.084 1.00 15.00 N ATOM 304 CA TYR A 448 0.029 -3.002 -3.272 1.00 15.00 C ATOM 305 C TYR A 448 -1.485 -2.860 -3.155 1.00 15.00 C ATOM 306 O TYR A 448 -2.102 -3.497 -2.325 1.00 15.00 O ATOM 307 CB TYR A 448 0.431 -4.475 -3.419 1.00 15.00 C ATOM 308 CG TYR A 448 0.042 -5.121 -4.733 1.00 15.00 C ATOM 309 CD1 TYR A 448 0.872 -5.024 -5.844 1.00 15.00 C ATOM 310 CD2 TYR A 448 -1.140 -5.842 -4.860 1.00 15.00 C ATOM 311 CE1 TYR A 448 0.534 -5.622 -7.042 1.00 15.00 C ATOM 312 CE2 TYR A 448 -1.482 -6.447 -6.055 1.00 15.00 C ATOM 313 CZ TYR A 448 -0.642 -6.334 -7.142 1.00 15.00 C ATOM 314 OH TYR A 448 -0.982 -6.932 -8.334 1.00 15.00 O ATOM 0 H TYR A 448 0.612 -3.084 -1.280 1.00 15.00 H new ATOM 0 HA TYR A 448 0.364 -2.462 -4.157 1.00 15.00 H new ATOM 0 HB2 TYR A 448 1.512 -4.554 -3.299 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -0.022 -5.042 -2.606 1.00 15.00 H new ATOM 0 HD1 TYR A 448 1.797 -4.472 -5.769 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -1.802 -5.931 -4.011 1.00 15.00 H new ATOM 0 HE1 TYR A 448 1.188 -5.532 -7.897 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -2.403 -7.005 -6.137 1.00 15.00 H new ATOM 0 HH TYR A 448 -1.840 -7.395 -8.235 1.00 15.00 H new ATOM 324 N ASN A 449 -2.077 -2.006 -3.964 1.00 15.00 N ATOM 325 CA ASN A 449 -3.524 -1.765 -3.893 1.00 15.00 C ATOM 326 C ASN A 449 -4.257 -2.709 -4.783 1.00 15.00 C ATOM 327 O ASN A 449 -3.743 -3.111 -5.797 1.00 15.00 O ATOM 328 CB ASN A 449 -3.797 -0.302 -4.117 1.00 15.00 C ATOM 329 CG ASN A 449 -5.231 0.078 -4.525 1.00 15.00 C ATOM 330 OD1 ASN A 449 -5.926 -0.648 -5.230 1.00 15.00 O ATOM 331 ND2 ASN A 449 -5.654 1.269 -4.148 1.00 15.00 N ATOM 0 H ASN A 449 -1.591 -1.464 -4.679 1.00 15.00 H new ATOM 0 HA ASN A 449 -3.914 -1.983 -2.899 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.550 0.234 -3.201 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.117 0.057 -4.890 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -6.573 1.601 -4.442 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -5.063 1.858 -3.562 1.00 15.00 H new ATOM 338 N ASN A 450 -5.463 -3.068 -4.374 1.00 15.00 N ATOM 339 CA ASN A 450 -6.088 -4.280 -4.858 1.00 15.00 C ATOM 340 C ASN A 450 -7.304 -4.013 -5.740 1.00 15.00 C ATOM 341 O ASN A 450 -7.978 -4.946 -6.168 1.00 15.00 O ATOM 342 CB ASN A 450 -6.446 -5.159 -3.658 1.00 15.00 C ATOM 343 CG ASN A 450 -7.341 -4.448 -2.631 1.00 15.00 C ATOM 344 OD1 ASN A 450 -6.779 -3.911 -1.531 1.00 15.00 O flip ATOM 345 ND2 ASN A 450 -8.560 -4.412 -2.802 1.00 15.00 N flip ATOM 0 H ASN A 450 -6.025 -2.536 -3.709 1.00 15.00 H new ATOM 0 HA ASN A 450 -5.377 -4.800 -5.500 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -6.953 -6.057 -4.012 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -5.528 -5.484 -3.167 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -8.970 -4.823 -3.641 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -9.160 -3.971 -2.105 1.00 15.00 H new ATOM 352 N ARG A 451 -7.577 -2.745 -6.024 1.00 15.00 N ATOM 353 CA ARG A 451 -8.598 -2.402 -7.010 1.00 15.00 C ATOM 354 C ARG A 451 -7.931 -2.056 -8.340 1.00 15.00 C ATOM 355 O ARG A 451 -8.487 -2.285 -9.414 1.00 15.00 O ATOM 356 CB ARG A 451 -9.451 -1.209 -6.557 1.00 15.00 C ATOM 357 CG ARG A 451 -8.637 0.056 -6.369 1.00 15.00 C ATOM 358 CD ARG A 451 -9.444 1.319 -6.610 1.00 15.00 C ATOM 359 NE ARG A 451 -8.551 2.449 -6.870 1.00 15.00 N ATOM 360 CZ ARG A 451 -8.813 3.713 -6.557 1.00 15.00 C ATOM 361 NH1 ARG A 451 -9.990 4.048 -6.038 1.00 15.00 N ATOM 362 NH2 ARG A 451 -7.893 4.647 -6.786 1.00 15.00 N ATOM 0 H ARG A 451 -7.113 -1.946 -5.593 1.00 15.00 H new ATOM 0 HA ARG A 451 -9.251 -3.267 -7.122 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -10.233 -1.026 -7.294 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -9.948 -1.459 -5.620 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -8.234 0.076 -5.356 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -7.786 0.039 -7.050 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -10.115 1.174 -7.457 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -10.068 1.532 -5.742 1.00 15.00 H new ATOM 0 HE ARG A 451 -7.660 2.251 -7.326 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -10.699 3.332 -5.878 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -10.184 5.021 -5.800 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -6.996 4.389 -7.198 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -8.085 5.620 -6.549 1.00 15.00 H new ATOM 376 N THR A 452 -6.740 -1.479 -8.242 1.00 15.00 N ATOM 377 CA THR A 452 -6.014 -0.984 -9.403 1.00 15.00 C ATOM 378 C THR A 452 -4.632 -1.631 -9.482 1.00 15.00 C ATOM 379 O THR A 452 -3.934 -1.524 -10.487 1.00 15.00 O ATOM 380 CB THR A 452 -5.864 0.545 -9.300 1.00 15.00 C ATOM 381 OG1 THR A 452 -7.121 1.134 -8.950 1.00 15.00 O ATOM 382 CG2 THR A 452 -5.372 1.158 -10.596 1.00 15.00 C ATOM 0 H THR A 452 -6.252 -1.342 -7.357 1.00 15.00 H new ATOM 0 HA THR A 452 -6.572 -1.239 -10.304 1.00 15.00 H new ATOM 0 HB THR A 452 -5.122 0.747 -8.528 1.00 15.00 H new ATOM 0 HG1 THR A 452 -7.115 2.084 -9.190 1.00 15.00 H new ATOM 0 HG21 THR A 452 -5.281 2.238 -10.476 1.00 15.00 H new ATOM 0 HG22 THR A 452 -4.399 0.738 -10.851 1.00 15.00 H new ATOM 0 HG23 THR A 452 -6.082 0.940 -11.394 1.00 15.00 H new ATOM 390 N LEU A 453 -4.265 -2.306 -8.395 1.00 15.00 N ATOM 391 CA LEU A 453 -2.989 -3.007 -8.253 1.00 15.00 C ATOM 392 C LEU A 453 -1.788 -2.117 -8.519 1.00 15.00 C ATOM 393 O LEU A 453 -1.266 -2.013 -9.630 1.00 15.00 O ATOM 394 CB LEU A 453 -2.930 -4.356 -8.985 1.00 15.00 C ATOM 395 CG LEU A 453 -3.346 -4.382 -10.460 1.00 15.00 C ATOM 396 CD1 LEU A 453 -2.493 -5.381 -11.226 1.00 15.00 C ATOM 397 CD2 LEU A 453 -4.820 -4.739 -10.596 1.00 15.00 C ATOM 0 H LEU A 453 -4.859 -2.383 -7.569 1.00 15.00 H new ATOM 0 HA LEU A 453 -2.929 -3.271 -7.197 1.00 15.00 H new ATOM 0 HB2 LEU A 453 -1.909 -4.730 -8.917 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -3.564 -5.059 -8.445 1.00 15.00 H new ATOM 0 HG LEU A 453 -3.192 -3.388 -10.880 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -2.797 -5.392 -12.273 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -1.444 -5.093 -11.155 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -2.626 -6.375 -10.800 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -5.095 -4.752 -11.651 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -4.998 -5.723 -10.162 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -5.424 -3.998 -10.073 1.00 15.00 H new ATOM 409 N TYR A 454 -1.389 -1.455 -7.440 1.00 15.00 N ATOM 410 CA TYR A 454 -0.241 -0.547 -7.426 1.00 15.00 C ATOM 411 C TYR A 454 0.908 -1.227 -6.732 1.00 15.00 C ATOM 412 O TYR A 454 0.694 -1.916 -5.741 1.00 15.00 O ATOM 413 CB TYR A 454 -0.548 0.714 -6.615 1.00 15.00 C ATOM 414 CG TYR A 454 -1.789 1.444 -7.002 1.00 15.00 C ATOM 415 CD1 TYR A 454 -2.957 0.983 -6.524 1.00 15.00 C ATOM 416 CD2 TYR A 454 -1.796 2.592 -7.779 1.00 15.00 C ATOM 417 CE1 TYR A 454 -4.137 1.590 -6.765 1.00 15.00 C ATOM 418 CE2 TYR A 454 -2.987 3.245 -8.045 1.00 15.00 C ATOM 419 CZ TYR A 454 -4.169 2.739 -7.530 1.00 15.00 C ATOM 420 OH TYR A 454 -5.366 3.374 -7.785 1.00 15.00 O ATOM 0 H TYR A 454 -1.857 -1.532 -6.537 1.00 15.00 H new ATOM 0 HA TYR A 454 -0.008 -0.286 -8.458 1.00 15.00 H new ATOM 0 HB2 TYR A 454 -0.624 0.438 -5.563 1.00 15.00 H new ATOM 0 HB3 TYR A 454 0.297 1.397 -6.706 1.00 15.00 H new ATOM 0 HD1 TYR A 454 -2.951 0.087 -5.921 1.00 15.00 H new ATOM 0 HD2 TYR A 454 -0.870 2.978 -8.178 1.00 15.00 H new ATOM 0 HE1 TYR A 454 -5.051 1.180 -6.362 1.00 15.00 H new ATOM 0 HE2 TYR A 454 -2.995 4.141 -8.648 1.00 15.00 H new ATOM 0 HH TYR A 454 -5.204 4.167 -8.338 1.00 15.00 H new ATOM 430 N SER A 455 2.110 -1.010 -7.211 1.00 15.00 N ATOM 431 CA SER A 455 3.284 -1.430 -6.480 1.00 15.00 C ATOM 432 C SER A 455 4.136 -0.220 -6.141 1.00 15.00 C ATOM 433 O SER A 455 4.878 0.290 -6.979 1.00 15.00 O ATOM 434 CB SER A 455 4.087 -2.463 -7.267 1.00 15.00 C ATOM 435 OG SER A 455 4.144 -2.127 -8.644 1.00 15.00 O ATOM 0 H SER A 455 2.301 -0.547 -8.100 1.00 15.00 H new ATOM 0 HA SER A 455 2.965 -1.907 -5.553 1.00 15.00 H new ATOM 0 HB2 SER A 455 5.097 -2.527 -6.863 1.00 15.00 H new ATOM 0 HB3 SER A 455 3.634 -3.447 -7.148 1.00 15.00 H new ATOM 0 HG SER A 455 4.407 -1.188 -8.741 1.00 15.00 H new ATOM 441 N THR A 456 3.966 0.281 -4.934 1.00 15.00 N ATOM 442 CA THR A 456 4.735 1.415 -4.479 1.00 15.00 C ATOM 443 C THR A 456 5.384 1.116 -3.132 1.00 15.00 C ATOM 444 O THR A 456 4.714 0.773 -2.158 1.00 15.00 O ATOM 445 CB THR A 456 3.879 2.705 -4.408 1.00 15.00 C ATOM 446 OG1 THR A 456 4.631 3.767 -3.803 1.00 15.00 O ATOM 447 CG2 THR A 456 2.578 2.485 -3.645 1.00 15.00 C ATOM 0 H THR A 456 3.300 -0.082 -4.252 1.00 15.00 H new ATOM 0 HA THR A 456 5.522 1.593 -5.212 1.00 15.00 H new ATOM 0 HB THR A 456 3.619 2.981 -5.430 1.00 15.00 H new ATOM 0 HG1 THR A 456 4.367 3.861 -2.864 1.00 15.00 H new ATOM 0 HG21 THR A 456 2.009 3.415 -3.620 1.00 15.00 H new ATOM 0 HG22 THR A 456 1.990 1.714 -4.143 1.00 15.00 H new ATOM 0 HG23 THR A 456 2.803 2.169 -2.626 1.00 15.00 H new ATOM 455 N TRP A 457 6.703 1.221 -3.106 1.00 15.00 N ATOM 456 CA TRP A 457 7.480 0.940 -1.907 1.00 15.00 C ATOM 457 C TRP A 457 7.451 2.121 -0.941 1.00 15.00 C ATOM 458 O TRP A 457 7.967 2.035 0.174 1.00 15.00 O ATOM 459 CB TRP A 457 8.926 0.609 -2.284 1.00 15.00 C ATOM 460 CG TRP A 457 9.042 -0.541 -3.237 1.00 15.00 C ATOM 461 CD1 TRP A 457 9.056 -0.481 -4.601 1.00 15.00 C ATOM 462 CD2 TRP A 457 9.157 -1.924 -2.895 1.00 15.00 C ATOM 463 NE1 TRP A 457 9.168 -1.746 -5.127 1.00 15.00 N ATOM 464 CE2 TRP A 457 9.233 -2.649 -4.099 1.00 15.00 C ATOM 465 CE3 TRP A 457 9.201 -2.617 -1.688 1.00 15.00 C ATOM 466 CZ2 TRP A 457 9.353 -4.037 -4.124 1.00 15.00 C ATOM 467 CZ3 TRP A 457 9.318 -3.991 -1.715 1.00 15.00 C ATOM 468 CH2 TRP A 457 9.395 -4.689 -2.923 1.00 15.00 C ATOM 0 H TRP A 457 7.264 1.502 -3.910 1.00 15.00 H new ATOM 0 HA TRP A 457 7.031 0.081 -1.407 1.00 15.00 H new ATOM 0 HB2 TRP A 457 9.388 1.489 -2.730 1.00 15.00 H new ATOM 0 HB3 TRP A 457 9.487 0.379 -1.378 1.00 15.00 H new ATOM 0 HD1 TRP A 457 8.989 0.427 -5.182 1.00 15.00 H new ATOM 0 HE1 TRP A 457 9.198 -1.975 -6.121 1.00 15.00 H new ATOM 0 HE3 TRP A 457 9.145 -2.088 -0.748 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 9.411 -4.578 -5.057 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 9.351 -4.538 -0.784 1.00 15.00 H new ATOM 0 HH2 TRP A 457 9.490 -5.765 -2.908 1.00 15.00 H new ATOM 479 N GLU A 458 6.851 3.220 -1.370 1.00 15.00 N ATOM 480 CA GLU A 458 6.750 4.400 -0.530 1.00 15.00 C ATOM 481 C GLU A 458 5.285 4.708 -0.244 1.00 15.00 C ATOM 482 O GLU A 458 4.428 4.566 -1.122 1.00 15.00 O ATOM 483 CB GLU A 458 7.447 5.590 -1.193 1.00 15.00 C ATOM 484 CG GLU A 458 7.653 6.767 -0.255 1.00 15.00 C ATOM 485 CD GLU A 458 8.682 7.747 -0.770 1.00 15.00 C ATOM 486 OE1 GLU A 458 9.883 7.399 -0.788 1.00 15.00 O ATOM 487 OE2 GLU A 458 8.306 8.874 -1.143 1.00 15.00 O ATOM 0 H GLU A 458 6.428 3.318 -2.293 1.00 15.00 H new ATOM 0 HA GLU A 458 7.252 4.208 0.418 1.00 15.00 H new ATOM 0 HB2 GLU A 458 8.415 5.267 -1.577 1.00 15.00 H new ATOM 0 HB3 GLU A 458 6.857 5.916 -2.049 1.00 15.00 H new ATOM 0 HG2 GLU A 458 6.704 7.284 -0.112 1.00 15.00 H new ATOM 0 HG3 GLU A 458 7.965 6.398 0.722 1.00 15.00 H new ATOM 494 N LYS A 459 5.017 5.136 0.983 1.00 15.00 N ATOM 495 CA LYS A 459 3.659 5.359 1.456 1.00 15.00 C ATOM 496 C LYS A 459 2.989 6.507 0.700 1.00 15.00 C ATOM 497 O LYS A 459 3.494 7.630 0.685 1.00 15.00 O ATOM 498 CB LYS A 459 3.685 5.651 2.959 1.00 15.00 C ATOM 499 CG LYS A 459 2.309 5.687 3.600 1.00 15.00 C ATOM 500 CD LYS A 459 2.397 5.876 5.108 1.00 15.00 C ATOM 501 CE LYS A 459 3.066 7.193 5.471 1.00 15.00 C ATOM 502 NZ LYS A 459 3.020 7.461 6.930 1.00 15.00 N ATOM 0 H LYS A 459 5.736 5.338 1.678 1.00 15.00 H new ATOM 0 HA LYS A 459 3.074 4.458 1.271 1.00 15.00 H new ATOM 0 HB2 LYS A 459 4.288 4.891 3.457 1.00 15.00 H new ATOM 0 HB3 LYS A 459 4.178 6.609 3.125 1.00 15.00 H new ATOM 0 HG2 LYS A 459 1.726 6.498 3.165 1.00 15.00 H new ATOM 0 HG3 LYS A 459 1.780 4.760 3.379 1.00 15.00 H new ATOM 0 HD2 LYS A 459 1.396 5.846 5.538 1.00 15.00 H new ATOM 0 HD3 LYS A 459 2.957 5.050 5.546 1.00 15.00 H new ATOM 0 HE2 LYS A 459 4.104 7.175 5.139 1.00 15.00 H new ATOM 0 HE3 LYS A 459 2.575 8.007 4.938 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 3.487 8.368 7.131 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 2.029 7.505 7.244 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 3.511 6.698 7.439 1.00 15.00 H new ATOM 516 N PRO A 460 1.836 6.232 0.070 1.00 15.00 N ATOM 517 CA PRO A 460 1.103 7.219 -0.728 1.00 15.00 C ATOM 518 C PRO A 460 0.315 8.198 0.132 1.00 15.00 C ATOM 519 O PRO A 460 0.105 7.975 1.325 1.00 15.00 O ATOM 520 CB PRO A 460 0.167 6.351 -1.565 1.00 15.00 C ATOM 521 CG PRO A 460 -0.100 5.161 -0.715 1.00 15.00 C ATOM 522 CD PRO A 460 1.148 4.928 0.094 1.00 15.00 C ATOM 0 HA PRO A 460 1.767 7.850 -1.319 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -0.755 6.880 -1.807 1.00 15.00 H new ATOM 0 HB3 PRO A 460 0.629 6.067 -2.511 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -0.958 5.333 -0.065 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -0.334 4.290 -1.328 1.00 15.00 H new ATOM 0 HD2 PRO A 460 0.912 4.620 1.112 1.00 15.00 H new ATOM 0 HD3 PRO A 460 1.766 4.143 -0.342 1.00 15.00 H new