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 153:sc= -0.72 USER MOD Set 1.2: A 454 TYR OH : rot 180:sc= 0.0346 USER MOD Set 2.1: A 436 THR OG1 : rot 180:sc= -0.115 USER MOD Set 2.2: A 450 ASN : amide:sc= 0.422 K(o=0.31,f=2) USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ 170:sc= 1.26 (180deg=1) USER MOD Single : A 440 THR OG1 : rot 88:sc= -1.86! 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 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= -0.0102 USER MOD Single : A 449 ASN : amide:sc= -5.05! C(o=-5.1!,f=-20!) USER MOD Single : A 455 SER OG : rot 48:sc= 0.0393 USER MOD Single : A 456 THR OG1 : rot -101:sc= 0.124 USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 434 -9.131 0.369 -0.299 1.00 15.00 N ATOM 72 CA GLU A 434 -8.764 -0.240 -1.576 1.00 15.00 C ATOM 73 C GLU A 434 -7.299 -0.603 -1.608 1.00 15.00 C ATOM 74 O GLU A 434 -6.863 -1.421 -2.417 1.00 15.00 O ATOM 75 CB GLU A 434 -9.062 0.706 -2.733 1.00 15.00 C ATOM 76 CG GLU A 434 -8.568 2.125 -2.519 1.00 15.00 C ATOM 77 CD GLU A 434 -8.979 3.053 -3.641 1.00 15.00 C ATOM 78 OE1 GLU A 434 -10.181 3.072 -3.989 1.00 15.00 O ATOM 79 OE2 GLU A 434 -8.111 3.764 -4.176 1.00 15.00 O ATOM 0 HA GLU A 434 -9.360 -1.147 -1.682 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -8.607 0.308 -3.640 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -10.139 0.729 -2.900 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -8.959 2.505 -1.575 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -7.481 2.120 -2.435 1.00 15.00 H new ATOM 86 N TRP A 435 -6.547 -0.005 -0.715 1.00 15.00 N ATOM 87 CA TRP A 435 -5.119 -0.171 -0.706 1.00 15.00 C ATOM 88 C TRP A 435 -4.756 -1.351 0.151 1.00 15.00 C ATOM 89 O TRP A 435 -5.268 -1.506 1.260 1.00 15.00 O ATOM 90 CB TRP A 435 -4.455 1.095 -0.180 1.00 15.00 C ATOM 91 CG TRP A 435 -4.296 2.141 -1.233 1.00 15.00 C ATOM 92 CD1 TRP A 435 -5.246 3.003 -1.704 1.00 15.00 C ATOM 93 CD2 TRP A 435 -3.099 2.417 -1.955 1.00 15.00 C ATOM 94 NE1 TRP A 435 -4.701 3.805 -2.680 1.00 15.00 N ATOM 95 CE2 TRP A 435 -3.377 3.466 -2.847 1.00 15.00 C ATOM 96 CE3 TRP A 435 -1.813 1.874 -1.925 1.00 15.00 C ATOM 97 CZ2 TRP A 435 -2.406 3.983 -3.707 1.00 15.00 C ATOM 98 CZ3 TRP A 435 -0.856 2.384 -2.771 1.00 15.00 C ATOM 99 CH2 TRP A 435 -1.152 3.427 -3.652 1.00 15.00 C ATOM 0 H TRP A 435 -6.907 0.605 0.019 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.766 -0.351 -1.721 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -5.049 1.498 0.640 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -3.476 0.844 0.228 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -6.269 3.048 -1.362 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -5.197 4.532 -3.196 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.574 1.067 -1.249 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -2.633 4.789 -4.389 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 0.142 1.971 -2.754 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -0.378 3.804 -4.304 1.00 15.00 H new ATOM 110 N THR A 436 -3.851 -2.167 -0.345 1.00 15.00 N ATOM 111 CA THR A 436 -3.547 -3.381 0.315 1.00 15.00 C ATOM 112 C THR A 436 -2.113 -3.319 0.781 1.00 15.00 C ATOM 113 O THR A 436 -1.287 -2.674 0.146 1.00 15.00 O ATOM 114 CB THR A 436 -3.806 -4.643 -0.548 1.00 15.00 C ATOM 115 OG1 THR A 436 -5.142 -5.086 -0.351 1.00 15.00 O ATOM 116 CG2 THR A 436 -2.863 -5.785 -0.204 1.00 15.00 C ATOM 0 H THR A 436 -3.324 -1.997 -1.201 1.00 15.00 H new ATOM 0 HA THR A 436 -4.223 -3.482 1.164 1.00 15.00 H new ATOM 0 HB THR A 436 -3.634 -4.362 -1.587 1.00 15.00 H new ATOM 0 HG1 THR A 436 -5.306 -5.883 -0.898 1.00 15.00 H new ATOM 0 HG21 THR A 436 -3.086 -6.644 -0.836 1.00 15.00 H new ATOM 0 HG22 THR A 436 -1.833 -5.469 -0.371 1.00 15.00 H new ATOM 0 HG23 THR A 436 -2.993 -6.061 0.842 1.00 15.00 H new ATOM 124 N GLU A 437 -1.816 -3.906 1.904 1.00 15.00 N ATOM 125 CA GLU A 437 -0.425 -3.995 2.309 1.00 15.00 C ATOM 126 C GLU A 437 0.092 -5.420 2.365 1.00 15.00 C ATOM 127 O GLU A 437 -0.650 -6.379 2.574 1.00 15.00 O ATOM 128 CB GLU A 437 -0.058 -3.195 3.563 1.00 15.00 C ATOM 129 CG GLU A 437 -0.691 -3.576 4.888 1.00 15.00 C ATOM 130 CD GLU A 437 -1.128 -5.019 5.044 1.00 15.00 C ATOM 131 OE1 GLU A 437 -0.287 -5.861 5.431 1.00 15.00 O ATOM 132 OE2 GLU A 437 -2.319 -5.310 4.819 1.00 15.00 O ATOM 0 H GLU A 437 -2.490 -4.323 2.547 1.00 15.00 H new ATOM 0 HA GLU A 437 0.106 -3.495 1.499 1.00 15.00 H new ATOM 0 HB2 GLU A 437 1.023 -3.253 3.686 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -0.301 -2.150 3.370 1.00 15.00 H new ATOM 0 HG2 GLU A 437 0.020 -3.348 5.683 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -1.561 -2.938 5.045 1.00 15.00 H new ATOM 139 N TYR A 438 1.376 -5.523 2.126 1.00 15.00 N ATOM 140 CA TYR A 438 2.070 -6.796 1.989 1.00 15.00 C ATOM 141 C TYR A 438 3.499 -6.641 2.460 1.00 15.00 C ATOM 142 O TYR A 438 4.091 -5.561 2.350 1.00 15.00 O ATOM 143 CB TYR A 438 2.113 -7.292 0.540 1.00 15.00 C ATOM 144 CG TYR A 438 0.822 -7.861 -0.007 1.00 15.00 C ATOM 145 CD1 TYR A 438 0.116 -8.840 0.684 1.00 15.00 C ATOM 146 CD2 TYR A 438 0.332 -7.446 -1.236 1.00 15.00 C ATOM 147 CE1 TYR A 438 -1.045 -9.383 0.163 1.00 15.00 C ATOM 148 CE2 TYR A 438 -0.828 -7.980 -1.761 1.00 15.00 C ATOM 149 CZ TYR A 438 -1.512 -8.947 -1.059 1.00 15.00 C ATOM 150 OH TYR A 438 -2.667 -9.482 -1.583 1.00 15.00 O ATOM 0 H TYR A 438 1.987 -4.713 2.018 1.00 15.00 H new ATOM 0 HA TYR A 438 1.519 -7.521 2.589 1.00 15.00 H new ATOM 0 HB2 TYR A 438 2.420 -6.463 -0.098 1.00 15.00 H new ATOM 0 HB3 TYR A 438 2.885 -8.057 0.462 1.00 15.00 H new ATOM 0 HD1 TYR A 438 0.480 -9.182 1.642 1.00 15.00 H new ATOM 0 HD2 TYR A 438 0.868 -6.691 -1.793 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -1.582 -10.144 0.710 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -1.197 -7.641 -2.718 1.00 15.00 H new ATOM 0 HH TYR A 438 -2.857 -9.065 -2.449 1.00 15.00 H new ATOM 160 N LYS A 439 4.055 -7.716 2.973 1.00 15.00 N ATOM 161 CA LYS A 439 5.449 -7.721 3.359 1.00 15.00 C ATOM 162 C LYS A 439 6.246 -8.712 2.555 1.00 15.00 C ATOM 163 O LYS A 439 5.776 -9.795 2.206 1.00 15.00 O ATOM 164 CB LYS A 439 5.660 -8.020 4.844 1.00 15.00 C ATOM 165 CG LYS A 439 5.739 -6.772 5.691 1.00 15.00 C ATOM 166 CD LYS A 439 4.507 -6.566 6.568 1.00 15.00 C ATOM 167 CE LYS A 439 3.233 -6.389 5.757 1.00 15.00 C ATOM 168 NZ LYS A 439 2.039 -6.215 6.625 1.00 15.00 N ATOM 0 H LYS A 439 3.565 -8.596 3.132 1.00 15.00 H new ATOM 0 HA LYS A 439 5.801 -6.709 3.157 1.00 15.00 H new ATOM 0 HB2 LYS A 439 4.842 -8.645 5.203 1.00 15.00 H new ATOM 0 HB3 LYS A 439 6.578 -8.595 4.967 1.00 15.00 H new ATOM 0 HG2 LYS A 439 6.624 -6.825 6.325 1.00 15.00 H new ATOM 0 HG3 LYS A 439 5.864 -5.906 5.041 1.00 15.00 H new ATOM 0 HD2 LYS A 439 4.393 -7.421 7.234 1.00 15.00 H new ATOM 0 HD3 LYS A 439 4.657 -5.689 7.198 1.00 15.00 H new ATOM 0 HE2 LYS A 439 3.336 -5.522 5.105 1.00 15.00 H new ATOM 0 HE3 LYS A 439 3.090 -7.257 5.113 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 1.225 -5.930 6.043 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 1.825 -7.113 7.105 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 2.230 -5.480 7.336 1.00 15.00 H new ATOM 182 N THR A 440 7.462 -8.322 2.291 1.00 15.00 N ATOM 183 CA THR A 440 8.457 -9.227 1.752 1.00 15.00 C ATOM 184 C THR A 440 9.335 -9.696 2.898 1.00 15.00 C ATOM 185 O THR A 440 9.485 -8.978 3.885 1.00 15.00 O ATOM 186 CB THR A 440 9.313 -8.584 0.649 1.00 15.00 C ATOM 187 OG1 THR A 440 9.544 -7.209 0.953 1.00 15.00 O ATOM 188 CG2 THR A 440 8.646 -8.711 -0.711 1.00 15.00 C ATOM 0 H THR A 440 7.798 -7.371 2.441 1.00 15.00 H new ATOM 0 HA THR A 440 7.944 -10.067 1.284 1.00 15.00 H new ATOM 0 HB THR A 440 10.266 -9.112 0.608 1.00 15.00 H new ATOM 0 HG1 THR A 440 10.344 -7.128 1.513 1.00 15.00 H new ATOM 0 HG21 THR A 440 9.276 -8.247 -1.470 1.00 15.00 H new ATOM 0 HG22 THR A 440 8.506 -9.765 -0.951 1.00 15.00 H new ATOM 0 HG23 THR A 440 7.677 -8.212 -0.689 1.00 15.00 H new ATOM 196 N ALA A 441 9.872 -10.902 2.795 1.00 15.00 N ATOM 197 CA ALA A 441 10.588 -11.526 3.907 1.00 15.00 C ATOM 198 C ALA A 441 11.813 -10.720 4.363 1.00 15.00 C ATOM 199 O ALA A 441 12.425 -11.046 5.381 1.00 15.00 O ATOM 200 CB ALA A 441 10.997 -12.939 3.532 1.00 15.00 C ATOM 0 H ALA A 441 9.827 -11.473 1.951 1.00 15.00 H new ATOM 0 HA ALA A 441 9.901 -11.551 4.753 1.00 15.00 H new ATOM 0 HB1 ALA A 441 11.530 -13.397 4.365 1.00 15.00 H new ATOM 0 HB2 ALA A 441 10.108 -13.526 3.303 1.00 15.00 H new ATOM 0 HB3 ALA A 441 11.647 -12.910 2.658 1.00 15.00 H new ATOM 206 N ASP A 442 12.168 -9.678 3.618 1.00 15.00 N ATOM 207 CA ASP A 442 13.270 -8.801 4.006 1.00 15.00 C ATOM 208 C ASP A 442 12.758 -7.670 4.898 1.00 15.00 C ATOM 209 O ASP A 442 13.528 -6.843 5.377 1.00 15.00 O ATOM 210 CB ASP A 442 13.970 -8.221 2.773 1.00 15.00 C ATOM 211 CG ASP A 442 13.145 -7.166 2.070 1.00 15.00 C ATOM 212 OD1 ASP A 442 11.958 -7.424 1.787 1.00 15.00 O ATOM 213 OD2 ASP A 442 13.685 -6.078 1.781 1.00 15.00 O ATOM 0 H ASP A 442 11.710 -9.420 2.744 1.00 15.00 H new ATOM 0 HA ASP A 442 13.994 -9.395 4.564 1.00 15.00 H new ATOM 0 HB2 ASP A 442 14.924 -7.788 3.073 1.00 15.00 H new ATOM 0 HB3 ASP A 442 14.191 -9.028 2.074 1.00 15.00 H new ATOM 218 N GLY A 443 11.447 -7.655 5.122 1.00 15.00 N ATOM 219 CA GLY A 443 10.851 -6.731 6.065 1.00 15.00 C ATOM 220 C GLY A 443 10.439 -5.431 5.423 1.00 15.00 C ATOM 221 O GLY A 443 10.442 -4.377 6.061 1.00 15.00 O ATOM 0 H GLY A 443 10.782 -8.275 4.660 1.00 15.00 H new ATOM 0 HA2 GLY A 443 9.979 -7.198 6.523 1.00 15.00 H new ATOM 0 HA3 GLY A 443 11.561 -6.527 6.866 1.00 15.00 H new ATOM 225 N LYS A 444 10.089 -5.504 4.151 1.00 15.00 N ATOM 226 CA LYS A 444 9.463 -4.383 3.480 1.00 15.00 C ATOM 227 C LYS A 444 7.984 -4.405 3.712 1.00 15.00 C ATOM 228 O LYS A 444 7.336 -5.425 3.492 1.00 15.00 O ATOM 229 CB LYS A 444 9.643 -4.444 1.974 1.00 15.00 C ATOM 230 CG LYS A 444 11.048 -4.269 1.475 1.00 15.00 C ATOM 231 CD LYS A 444 11.655 -2.925 1.856 1.00 15.00 C ATOM 232 CE LYS A 444 12.268 -2.947 3.243 1.00 15.00 C ATOM 233 NZ LYS A 444 12.877 -1.641 3.598 1.00 15.00 N ATOM 0 H LYS A 444 10.228 -6.327 3.565 1.00 15.00 H new ATOM 0 HA LYS A 444 9.935 -3.488 3.884 1.00 15.00 H new ATOM 0 HB2 LYS A 444 9.270 -5.405 1.621 1.00 15.00 H new ATOM 0 HB3 LYS A 444 9.018 -3.674 1.521 1.00 15.00 H new ATOM 0 HG2 LYS A 444 11.671 -5.069 1.875 1.00 15.00 H new ATOM 0 HG3 LYS A 444 11.057 -4.370 0.390 1.00 15.00 H new ATOM 0 HD2 LYS A 444 12.419 -2.653 1.127 1.00 15.00 H new ATOM 0 HD3 LYS A 444 10.885 -2.155 1.813 1.00 15.00 H new ATOM 0 HE2 LYS A 444 11.501 -3.201 3.975 1.00 15.00 H new ATOM 0 HE3 LYS A 444 13.027 -3.727 3.292 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 13.285 -1.696 4.553 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 13.626 -1.410 2.914 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 12.147 -0.900 3.576 1.00 15.00 H new ATOM 247 N THR A 445 7.436 -3.295 4.115 1.00 15.00 N ATOM 248 CA THR A 445 6.016 -3.139 4.018 1.00 15.00 C ATOM 249 C THR A 445 5.733 -2.258 2.814 1.00 15.00 C ATOM 250 O THR A 445 5.702 -1.032 2.911 1.00 15.00 O ATOM 251 CB THR A 445 5.426 -2.513 5.294 1.00 15.00 C ATOM 252 OG1 THR A 445 5.797 -3.310 6.429 1.00 15.00 O ATOM 253 CG2 THR A 445 3.907 -2.415 5.212 1.00 15.00 C ATOM 0 H THR A 445 7.940 -2.499 4.506 1.00 15.00 H new ATOM 0 HA THR A 445 5.547 -4.116 3.902 1.00 15.00 H new ATOM 0 HB THR A 445 5.825 -1.504 5.398 1.00 15.00 H new ATOM 0 HG1 THR A 445 5.424 -2.913 7.244 1.00 15.00 H new ATOM 0 HG21 THR A 445 3.521 -1.969 6.129 1.00 15.00 H new ATOM 0 HG22 THR A 445 3.628 -1.794 4.361 1.00 15.00 H new ATOM 0 HG23 THR A 445 3.484 -3.412 5.088 1.00 15.00 H new ATOM 261 N TYR A 446 5.586 -2.897 1.666 1.00 15.00 N ATOM 262 CA TYR A 446 5.206 -2.187 0.450 1.00 15.00 C ATOM 263 C TYR A 446 3.700 -2.252 0.248 1.00 15.00 C ATOM 264 O TYR A 446 3.052 -3.236 0.611 1.00 15.00 O ATOM 265 CB TYR A 446 5.941 -2.755 -0.769 1.00 15.00 C ATOM 266 CG TYR A 446 5.605 -4.192 -1.088 1.00 15.00 C ATOM 267 CD1 TYR A 446 6.051 -5.227 -0.278 1.00 15.00 C ATOM 268 CD2 TYR A 446 4.848 -4.511 -2.209 1.00 15.00 C ATOM 269 CE1 TYR A 446 5.750 -6.540 -0.569 1.00 15.00 C ATOM 270 CE2 TYR A 446 4.544 -5.823 -2.508 1.00 15.00 C ATOM 271 CZ TYR A 446 4.996 -6.835 -1.686 1.00 15.00 C ATOM 272 OH TYR A 446 4.691 -8.144 -1.980 1.00 15.00 O ATOM 0 H TYR A 446 5.722 -3.901 1.547 1.00 15.00 H new ATOM 0 HA TYR A 446 5.496 -1.142 0.560 1.00 15.00 H new ATOM 0 HB2 TYR A 446 5.708 -2.139 -1.638 1.00 15.00 H new ATOM 0 HB3 TYR A 446 7.015 -2.675 -0.600 1.00 15.00 H new ATOM 0 HD1 TYR A 446 6.644 -5.000 0.595 1.00 15.00 H new ATOM 0 HD2 TYR A 446 4.493 -3.721 -2.855 1.00 15.00 H new ATOM 0 HE1 TYR A 446 6.102 -7.333 0.074 1.00 15.00 H new ATOM 0 HE2 TYR A 446 3.954 -6.057 -3.382 1.00 15.00 H new ATOM 0 HH TYR A 446 4.153 -8.179 -2.798 1.00 15.00 H new ATOM 282 N TYR A 447 3.152 -1.210 -0.346 1.00 15.00 N ATOM 283 CA TYR A 447 1.717 -1.100 -0.506 1.00 15.00 C ATOM 284 C TYR A 447 1.295 -1.505 -1.909 1.00 15.00 C ATOM 285 O TYR A 447 1.673 -0.878 -2.901 1.00 15.00 O ATOM 286 CB TYR A 447 1.258 0.325 -0.187 1.00 15.00 C ATOM 287 CG TYR A 447 1.710 0.781 1.184 1.00 15.00 C ATOM 288 CD1 TYR A 447 0.922 0.567 2.311 1.00 15.00 C ATOM 289 CD2 TYR A 447 2.937 1.408 1.353 1.00 15.00 C ATOM 290 CE1 TYR A 447 1.346 0.971 3.563 1.00 15.00 C ATOM 291 CE2 TYR A 447 3.367 1.813 2.599 1.00 15.00 C ATOM 292 CZ TYR A 447 2.570 1.593 3.701 1.00 15.00 C ATOM 293 OH TYR A 447 2.997 2.002 4.945 1.00 15.00 O ATOM 0 H TYR A 447 3.682 -0.426 -0.727 1.00 15.00 H new ATOM 0 HA TYR A 447 1.237 -1.783 0.195 1.00 15.00 H new ATOM 0 HB2 TYR A 447 1.649 1.008 -0.942 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.171 0.375 -0.244 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -0.035 0.078 2.206 1.00 15.00 H new ATOM 0 HD2 TYR A 447 3.566 1.582 0.493 1.00 15.00 H new ATOM 0 HE1 TYR A 447 0.723 0.801 4.428 1.00 15.00 H new ATOM 0 HE2 TYR A 447 4.324 2.300 2.711 1.00 15.00 H new ATOM 0 HH TYR A 447 3.880 2.421 4.867 1.00 15.00 H new ATOM 303 N TYR A 448 0.524 -2.572 -1.965 1.00 15.00 N ATOM 304 CA TYR A 448 -0.011 -3.096 -3.201 1.00 15.00 C ATOM 305 C TYR A 448 -1.530 -3.021 -3.151 1.00 15.00 C ATOM 306 O TYR A 448 -2.147 -3.716 -2.382 1.00 15.00 O ATOM 307 CB TYR A 448 0.451 -4.548 -3.387 1.00 15.00 C ATOM 308 CG TYR A 448 0.111 -5.164 -4.729 1.00 15.00 C ATOM 309 CD1 TYR A 448 -1.111 -5.789 -4.946 1.00 15.00 C ATOM 310 CD2 TYR A 448 1.029 -5.144 -5.771 1.00 15.00 C ATOM 311 CE1 TYR A 448 -1.409 -6.373 -6.162 1.00 15.00 C ATOM 312 CE2 TYR A 448 0.737 -5.721 -6.992 1.00 15.00 C ATOM 313 CZ TYR A 448 -0.482 -6.336 -7.183 1.00 15.00 C ATOM 314 OH TYR A 448 -0.769 -6.923 -8.395 1.00 15.00 O ATOM 0 H TYR A 448 0.249 -3.106 -1.140 1.00 15.00 H new ATOM 0 HA TYR A 448 0.349 -2.508 -4.045 1.00 15.00 H new ATOM 0 HB2 TYR A 448 1.531 -4.590 -3.249 1.00 15.00 H new ATOM 0 HB3 TYR A 448 0.005 -5.158 -2.601 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -1.840 -5.819 -4.150 1.00 15.00 H new ATOM 0 HD2 TYR A 448 1.988 -4.669 -5.624 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -2.363 -6.856 -6.313 1.00 15.00 H new ATOM 0 HE2 TYR A 448 1.461 -5.690 -7.793 1.00 15.00 H new ATOM 0 HH TYR A 448 -0.010 -6.806 -9.003 1.00 15.00 H new ATOM 324 N ASN A 449 -2.129 -2.163 -3.949 1.00 15.00 N ATOM 325 CA ASN A 449 -3.591 -1.971 -3.901 1.00 15.00 C ATOM 326 C ASN A 449 -4.283 -2.911 -4.836 1.00 15.00 C ATOM 327 O ASN A 449 -3.736 -3.283 -5.844 1.00 15.00 O ATOM 328 CB ASN A 449 -3.906 -0.502 -4.072 1.00 15.00 C ATOM 329 CG ASN A 449 -5.356 -0.133 -4.444 1.00 15.00 C ATOM 330 OD1 ASN A 449 -6.083 -0.887 -5.085 1.00 15.00 O ATOM 331 ND2 ASN A 449 -5.755 1.084 -4.114 1.00 15.00 N ATOM 0 H ASN A 449 -1.646 -1.586 -4.637 1.00 15.00 H new ATOM 0 HA ASN A 449 -3.996 -2.240 -2.925 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.655 0.008 -3.142 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.247 -0.102 -4.843 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -6.680 1.410 -4.392 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -5.137 1.696 -3.581 1.00 15.00 H new ATOM 338 N ASN A 450 -5.483 -3.322 -4.463 1.00 15.00 N ATOM 339 CA ASN A 450 -6.055 -4.539 -5.006 1.00 15.00 C ATOM 340 C ASN A 450 -7.190 -4.290 -5.991 1.00 15.00 C ATOM 341 O ASN A 450 -7.688 -5.230 -6.610 1.00 15.00 O ATOM 342 CB ASN A 450 -6.516 -5.432 -3.858 1.00 15.00 C ATOM 343 CG ASN A 450 -7.505 -4.735 -2.917 1.00 15.00 C ATOM 344 OD1 ASN A 450 -8.699 -4.671 -3.217 1.00 15.00 O ATOM 345 ND2 ASN A 450 -7.054 -4.235 -1.753 1.00 15.00 N ATOM 0 H ASN A 450 -6.075 -2.834 -3.791 1.00 15.00 H new ATOM 0 HA ASN A 450 -5.274 -5.038 -5.580 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -6.982 -6.328 -4.267 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -5.647 -5.757 -3.286 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -7.703 -3.794 -1.102 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -6.063 -4.297 -1.521 1.00 15.00 H new ATOM 352 N ARG A 451 -7.604 -3.043 -6.156 1.00 15.00 N ATOM 353 CA ARG A 451 -8.632 -2.738 -7.147 1.00 15.00 C ATOM 354 C ARG A 451 -8.003 -2.206 -8.424 1.00 15.00 C ATOM 355 O ARG A 451 -8.618 -2.219 -9.489 1.00 15.00 O ATOM 356 CB ARG A 451 -9.649 -1.727 -6.621 1.00 15.00 C ATOM 357 CG ARG A 451 -9.054 -0.378 -6.263 1.00 15.00 C ATOM 358 CD ARG A 451 -10.137 0.654 -6.010 1.00 15.00 C ATOM 359 NE ARG A 451 -10.893 0.978 -7.220 1.00 15.00 N ATOM 360 CZ ARG A 451 -11.406 2.183 -7.464 1.00 15.00 C ATOM 361 NH1 ARG A 451 -11.237 3.168 -6.586 1.00 15.00 N ATOM 362 NH2 ARG A 451 -12.088 2.407 -8.581 1.00 15.00 N ATOM 0 H ARG A 451 -7.256 -2.240 -5.632 1.00 15.00 H new ATOM 0 HA ARG A 451 -9.157 -3.670 -7.359 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -10.424 -1.582 -7.374 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -10.136 -2.143 -5.739 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -8.430 -0.478 -5.375 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -8.407 -0.038 -7.071 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -10.820 0.280 -5.247 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -9.684 1.563 -5.614 1.00 15.00 H new ATOM 0 HE ARG A 451 -11.035 0.243 -7.913 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -10.715 3.001 -5.726 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -11.630 4.091 -6.773 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -12.221 1.655 -9.257 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -12.479 3.331 -8.763 1.00 15.00 H new ATOM 376 N THR A 452 -6.786 -1.715 -8.298 1.00 15.00 N ATOM 377 CA THR A 452 -6.078 -1.137 -9.426 1.00 15.00 C ATOM 378 C THR A 452 -4.655 -1.691 -9.498 1.00 15.00 C ATOM 379 O THR A 452 -3.940 -1.488 -10.478 1.00 15.00 O ATOM 380 CB THR A 452 -6.041 0.394 -9.291 1.00 15.00 C ATOM 381 OG1 THR A 452 -7.319 0.874 -8.854 1.00 15.00 O ATOM 382 CG2 THR A 452 -5.685 1.058 -10.605 1.00 15.00 C ATOM 0 H THR A 452 -6.264 -1.704 -7.422 1.00 15.00 H new ATOM 0 HA THR A 452 -6.603 -1.401 -10.344 1.00 15.00 H new ATOM 0 HB THR A 452 -5.274 0.645 -8.558 1.00 15.00 H new ATOM 0 HG1 THR A 452 -7.203 1.716 -8.366 1.00 15.00 H new ATOM 0 HG21 THR A 452 -5.668 2.140 -10.473 1.00 15.00 H new ATOM 0 HG22 THR A 452 -4.702 0.717 -10.931 1.00 15.00 H new ATOM 0 HG23 THR A 452 -6.428 0.796 -11.358 1.00 15.00 H new ATOM 390 N LEU A 453 -4.271 -2.386 -8.427 1.00 15.00 N ATOM 391 CA LEU A 453 -2.987 -3.078 -8.301 1.00 15.00 C ATOM 392 C LEU A 453 -1.782 -2.178 -8.537 1.00 15.00 C ATOM 393 O LEU A 453 -1.318 -1.950 -9.654 1.00 15.00 O ATOM 394 CB LEU A 453 -2.956 -4.414 -9.058 1.00 15.00 C ATOM 395 CG LEU A 453 -3.477 -4.411 -10.499 1.00 15.00 C ATOM 396 CD1 LEU A 453 -2.331 -4.287 -11.495 1.00 15.00 C ATOM 397 CD2 LEU A 453 -4.295 -5.663 -10.768 1.00 15.00 C ATOM 0 H LEU A 453 -4.860 -2.486 -7.600 1.00 15.00 H new ATOM 0 HA LEU A 453 -2.894 -3.355 -7.251 1.00 15.00 H new ATOM 0 HB2 LEU A 453 -1.926 -4.772 -9.071 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -3.538 -5.139 -8.489 1.00 15.00 H new ATOM 0 HG LEU A 453 -4.123 -3.543 -10.627 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -2.729 -4.287 -12.510 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -1.793 -3.356 -11.317 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -1.650 -5.129 -11.372 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -4.658 -5.646 -11.796 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -3.671 -6.544 -10.618 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -5.143 -5.698 -10.084 1.00 15.00 H new ATOM 409 N TYR A 454 -1.318 -1.650 -7.411 1.00 15.00 N ATOM 410 CA TYR A 454 -0.197 -0.713 -7.344 1.00 15.00 C ATOM 411 C TYR A 454 0.942 -1.366 -6.610 1.00 15.00 C ATOM 412 O TYR A 454 0.711 -1.980 -5.579 1.00 15.00 O ATOM 413 CB TYR A 454 -0.577 0.516 -6.513 1.00 15.00 C ATOM 414 CG TYR A 454 -1.830 1.208 -6.921 1.00 15.00 C ATOM 415 CD1 TYR A 454 -3.009 0.669 -6.537 1.00 15.00 C ATOM 416 CD2 TYR A 454 -1.841 2.404 -7.619 1.00 15.00 C ATOM 417 CE1 TYR A 454 -4.196 1.254 -6.805 1.00 15.00 C ATOM 418 CE2 TYR A 454 -3.039 3.025 -7.920 1.00 15.00 C ATOM 419 CZ TYR A 454 -4.226 2.445 -7.506 1.00 15.00 C ATOM 420 OH TYR A 454 -5.427 3.057 -7.783 1.00 15.00 O ATOM 0 H TYR A 454 -1.718 -1.864 -6.497 1.00 15.00 H new ATOM 0 HA TYR A 454 0.069 -0.431 -8.363 1.00 15.00 H new ATOM 0 HB2 TYR A 454 -0.675 0.211 -5.471 1.00 15.00 H new ATOM 0 HB3 TYR A 454 0.244 1.232 -6.560 1.00 15.00 H new ATOM 0 HD1 TYR A 454 -3.001 -0.265 -5.995 1.00 15.00 H new ATOM 0 HD2 TYR A 454 -0.910 2.854 -7.930 1.00 15.00 H new ATOM 0 HE1 TYR A 454 -5.116 0.795 -6.474 1.00 15.00 H new ATOM 0 HE2 TYR A 454 -3.049 3.953 -8.472 1.00 15.00 H new ATOM 0 HH TYR A 454 -5.265 3.885 -8.282 1.00 15.00 H new ATOM 430 N SER A 455 2.152 -1.219 -7.103 1.00 15.00 N ATOM 431 CA SER A 455 3.316 -1.583 -6.322 1.00 15.00 C ATOM 432 C SER A 455 4.089 -0.334 -5.942 1.00 15.00 C ATOM 433 O SER A 455 4.792 0.245 -6.769 1.00 15.00 O ATOM 434 CB SER A 455 4.216 -2.552 -7.082 1.00 15.00 C ATOM 435 OG SER A 455 4.325 -2.180 -8.448 1.00 15.00 O ATOM 0 H SER A 455 2.356 -0.853 -8.033 1.00 15.00 H new ATOM 0 HA SER A 455 2.976 -2.088 -5.418 1.00 15.00 H new ATOM 0 HB2 SER A 455 5.206 -2.569 -6.626 1.00 15.00 H new ATOM 0 HB3 SER A 455 3.814 -3.562 -7.007 1.00 15.00 H new ATOM 0 HG SER A 455 4.524 -1.223 -8.511 1.00 15.00 H new ATOM 441 N THR A 456 3.923 0.114 -4.713 1.00 15.00 N ATOM 442 CA THR A 456 4.643 1.278 -4.249 1.00 15.00 C ATOM 443 C THR A 456 5.214 1.049 -2.852 1.00 15.00 C ATOM 444 O THR A 456 4.507 0.669 -1.917 1.00 15.00 O ATOM 445 CB THR A 456 3.769 2.557 -4.293 1.00 15.00 C ATOM 446 OG1 THR A 456 4.512 3.680 -3.800 1.00 15.00 O ATOM 447 CG2 THR A 456 2.479 2.395 -3.499 1.00 15.00 C ATOM 0 H THR A 456 3.300 -0.308 -4.024 1.00 15.00 H new ATOM 0 HA THR A 456 5.476 1.436 -4.934 1.00 15.00 H new ATOM 0 HB THR A 456 3.495 2.730 -5.334 1.00 15.00 H new ATOM 0 HG1 THR A 456 4.250 3.864 -2.874 1.00 15.00 H new ATOM 0 HG21 THR A 456 1.898 3.315 -3.557 1.00 15.00 H new ATOM 0 HG22 THR A 456 1.897 1.572 -3.914 1.00 15.00 H new ATOM 0 HG23 THR A 456 2.717 2.182 -2.457 1.00 15.00 H new ATOM 455 N TRP A 457 6.520 1.242 -2.745 1.00 15.00 N ATOM 456 CA TRP A 457 7.232 1.091 -1.479 1.00 15.00 C ATOM 457 C TRP A 457 7.016 2.312 -0.579 1.00 15.00 C ATOM 458 O TRP A 457 7.446 2.332 0.574 1.00 15.00 O ATOM 459 CB TRP A 457 8.730 0.900 -1.735 1.00 15.00 C ATOM 460 CG TRP A 457 9.034 -0.112 -2.799 1.00 15.00 C ATOM 461 CD1 TRP A 457 9.175 0.127 -4.137 1.00 15.00 C ATOM 462 CD2 TRP A 457 9.240 -1.519 -2.621 1.00 15.00 C ATOM 463 NE1 TRP A 457 9.447 -1.041 -4.800 1.00 15.00 N ATOM 464 CE2 TRP A 457 9.495 -2.066 -3.893 1.00 15.00 C ATOM 465 CE3 TRP A 457 9.235 -2.370 -1.513 1.00 15.00 C ATOM 466 CZ2 TRP A 457 9.741 -3.425 -4.084 1.00 15.00 C ATOM 467 CZ3 TRP A 457 9.479 -3.716 -1.705 1.00 15.00 C ATOM 468 CH2 TRP A 457 9.728 -4.233 -2.982 1.00 15.00 C ATOM 0 H TRP A 457 7.117 1.507 -3.529 1.00 15.00 H new ATOM 0 HA TRP A 457 6.836 0.211 -0.972 1.00 15.00 H new ATOM 0 HB2 TRP A 457 9.166 1.857 -2.021 1.00 15.00 H new ATOM 0 HB3 TRP A 457 9.213 0.595 -0.807 1.00 15.00 H new ATOM 0 HD1 TRP A 457 9.085 1.096 -4.604 1.00 15.00 H new ATOM 0 HE1 TRP A 457 9.590 -1.132 -5.806 1.00 15.00 H new ATOM 0 HE3 TRP A 457 9.044 -1.982 -0.523 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 9.935 -3.825 -5.068 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 9.478 -4.382 -0.855 1.00 15.00 H new ATOM 0 HH2 TRP A 457 9.913 -5.291 -3.098 1.00 15.00 H new ATOM 479 N GLU A 458 6.372 3.335 -1.125 1.00 15.00 N ATOM 480 CA GLU A 458 6.076 4.549 -0.376 1.00 15.00 C ATOM 481 C GLU A 458 4.612 4.554 0.047 1.00 15.00 C ATOM 482 O GLU A 458 3.729 4.207 -0.737 1.00 15.00 O ATOM 483 CB GLU A 458 6.394 5.789 -1.224 1.00 15.00 C ATOM 484 CG GLU A 458 5.978 7.111 -0.586 1.00 15.00 C ATOM 485 CD GLU A 458 6.698 7.406 0.718 1.00 15.00 C ATOM 486 OE1 GLU A 458 6.311 6.838 1.763 1.00 15.00 O ATOM 487 OE2 GLU A 458 7.634 8.228 0.712 1.00 15.00 O ATOM 0 H GLU A 458 6.043 3.348 -2.090 1.00 15.00 H new ATOM 0 HA GLU A 458 6.700 4.574 0.518 1.00 15.00 H new ATOM 0 HB2 GLU A 458 7.466 5.815 -1.420 1.00 15.00 H new ATOM 0 HB3 GLU A 458 5.896 5.692 -2.189 1.00 15.00 H new ATOM 0 HG2 GLU A 458 6.170 7.921 -1.289 1.00 15.00 H new ATOM 0 HG3 GLU A 458 4.904 7.095 -0.403 1.00 15.00 H new ATOM 494 N LYS A 459 4.367 4.973 1.280 1.00 15.00 N ATOM 495 CA LYS A 459 3.026 4.992 1.836 1.00 15.00 C ATOM 496 C LYS A 459 2.194 6.086 1.178 1.00 15.00 C ATOM 497 O LYS A 459 2.564 7.260 1.218 1.00 15.00 O ATOM 498 CB LYS A 459 3.095 5.222 3.347 1.00 15.00 C ATOM 499 CG LYS A 459 1.780 4.984 4.077 1.00 15.00 C ATOM 500 CD LYS A 459 1.941 5.194 5.574 1.00 15.00 C ATOM 501 CE LYS A 459 0.748 4.660 6.348 1.00 15.00 C ATOM 502 NZ LYS A 459 0.685 5.213 7.728 1.00 15.00 N ATOM 0 H LYS A 459 5.089 5.307 1.918 1.00 15.00 H new ATOM 0 HA LYS A 459 2.551 4.031 1.642 1.00 15.00 H new ATOM 0 HB2 LYS A 459 3.855 4.565 3.769 1.00 15.00 H new ATOM 0 HB3 LYS A 459 3.420 6.246 3.533 1.00 15.00 H new ATOM 0 HG2 LYS A 459 1.018 5.661 3.691 1.00 15.00 H new ATOM 0 HG3 LYS A 459 1.432 3.969 3.884 1.00 15.00 H new ATOM 0 HD2 LYS A 459 2.849 4.696 5.916 1.00 15.00 H new ATOM 0 HD3 LYS A 459 2.063 6.257 5.781 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -0.170 4.909 5.816 1.00 15.00 H new ATOM 0 HE3 LYS A 459 0.804 3.572 6.396 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -0.143 4.823 8.221 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 1.549 4.954 8.245 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 0.605 6.249 7.684 1.00 15.00 H new ATOM 516 N PRO A 460 1.070 5.705 0.552 1.00 15.00 N ATOM 517 CA PRO A 460 0.139 6.652 -0.072 1.00 15.00 C ATOM 518 C PRO A 460 -0.294 7.732 0.911 1.00 15.00 C ATOM 519 O PRO A 460 -0.506 7.449 2.088 1.00 15.00 O ATOM 520 CB PRO A 460 -1.060 5.771 -0.469 1.00 15.00 C ATOM 521 CG PRO A 460 -0.870 4.489 0.266 1.00 15.00 C ATOM 522 CD PRO A 460 0.609 4.320 0.410 1.00 15.00 C ATOM 0 HA PRO A 460 0.584 7.180 -0.916 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -2.003 6.245 -0.196 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -1.087 5.606 -1.546 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -1.357 4.521 1.241 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -1.308 3.655 -0.282 1.00 15.00 H new ATOM 0 HD2 PRO A 460 0.866 3.715 1.279 1.00 15.00 H new ATOM 0 HD3 PRO A 460 1.049 3.832 -0.460 1.00 15.00 H new