USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 281 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 436 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 450 ASN : amide:sc= 0.183 X(o=0.18,f=0) USER MOD Set 2.1: A 449 ASN : amide:sc= -2.45! C(o=-7.5!,f=-13!) USER MOD Set 2.2: A 452 THR OG1 : rot -176:sc= -5.09! USER MOD Single : A 430 THR OG1 : rot 180:sc= 0 USER MOD Single : A 433 SER OG : rot -35:sc= 0.33 USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ -161:sc= -1.18! (180deg=-2.34!) USER MOD Single : A 440 THR OG1 : rot 128:sc= -1.07! USER MOD Single : A 444 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0707) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0.0213 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 40:sc= 1.3 USER MOD Single : A 455 SER OG : rot 180:sc= 0 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0.205 USER MOD Single : A 459 LYS NZ :NH3+ -134:sc= -1.53 (180deg=-2.88!) USER MOD Single : A 461 GLN : amide:sc= 0.48 K(o=0.48,f=-4.3!) USER MOD Single : A 464 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0386) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 428 -5.460 13.352 -7.952 1.00 15.00 N ATOM 2 CA GLY A 428 -5.304 13.856 -6.567 1.00 15.00 C ATOM 3 C GLY A 428 -6.070 13.019 -5.566 1.00 15.00 C ATOM 4 O GLY A 428 -6.798 13.552 -4.729 1.00 15.00 O ATOM 0 HA2 GLY A 428 -4.247 13.861 -6.301 1.00 15.00 H new ATOM 0 HA3 GLY A 428 -5.651 14.888 -6.516 1.00 15.00 H new ATOM 10 N ALA A 429 -5.917 11.705 -5.654 1.00 15.00 N ATOM 11 CA ALA A 429 -6.600 10.798 -4.744 1.00 15.00 C ATOM 12 C ALA A 429 -5.610 10.205 -3.748 1.00 15.00 C ATOM 13 O ALA A 429 -4.449 9.971 -4.086 1.00 15.00 O ATOM 14 CB ALA A 429 -7.312 9.707 -5.527 1.00 15.00 C ATOM 0 H ALA A 429 -5.326 11.244 -6.346 1.00 15.00 H new ATOM 0 HA ALA A 429 -7.350 11.355 -4.182 1.00 15.00 H new ATOM 0 HB1 ALA A 429 -7.819 9.035 -4.835 1.00 15.00 H new ATOM 0 HB2 ALA A 429 -8.044 10.158 -6.197 1.00 15.00 H new ATOM 0 HB3 ALA A 429 -6.584 9.144 -6.111 1.00 15.00 H new ATOM 20 N THR A 430 -6.061 9.972 -2.523 1.00 15.00 N ATOM 21 CA THR A 430 -5.172 9.510 -1.463 1.00 15.00 C ATOM 22 C THR A 430 -5.673 8.199 -0.836 1.00 15.00 C ATOM 23 O THR A 430 -5.477 7.959 0.360 1.00 15.00 O ATOM 24 CB THR A 430 -5.038 10.595 -0.369 1.00 15.00 C ATOM 25 OG1 THR A 430 -4.979 11.895 -0.978 1.00 15.00 O ATOM 26 CG2 THR A 430 -3.783 10.387 0.468 1.00 15.00 C ATOM 0 H THR A 430 -7.033 10.094 -2.238 1.00 15.00 H new ATOM 0 HA THR A 430 -4.196 9.320 -1.910 1.00 15.00 H new ATOM 0 HB THR A 430 -5.909 10.520 0.282 1.00 15.00 H new ATOM 0 HG1 THR A 430 -4.896 12.579 -0.281 1.00 15.00 H new ATOM 0 HG21 THR A 430 -3.719 11.166 1.227 1.00 15.00 H new ATOM 0 HG22 THR A 430 -3.826 9.411 0.952 1.00 15.00 H new ATOM 0 HG23 THR A 430 -2.905 10.434 -0.176 1.00 15.00 H new ATOM 34 N ALA A 431 -6.309 7.351 -1.656 1.00 15.00 N ATOM 35 CA ALA A 431 -6.788 6.042 -1.224 1.00 15.00 C ATOM 36 C ALA A 431 -7.994 6.166 -0.302 1.00 15.00 C ATOM 37 O ALA A 431 -7.983 6.900 0.690 1.00 15.00 O ATOM 38 CB ALA A 431 -5.680 5.225 -0.568 1.00 15.00 C ATOM 0 H ALA A 431 -6.503 7.558 -2.636 1.00 15.00 H new ATOM 0 HA ALA A 431 -7.106 5.507 -2.119 1.00 15.00 H new ATOM 0 HB1 ALA A 431 -6.075 4.257 -0.260 1.00 15.00 H new ATOM 0 HB2 ALA A 431 -4.868 5.075 -1.280 1.00 15.00 H new ATOM 0 HB3 ALA A 431 -5.303 5.758 0.305 1.00 15.00 H new ATOM 44 N VAL A 432 -9.031 5.433 -0.642 1.00 15.00 N ATOM 45 CA VAL A 432 -10.282 5.468 0.103 1.00 15.00 C ATOM 46 C VAL A 432 -10.242 4.543 1.320 1.00 15.00 C ATOM 47 O VAL A 432 -11.083 3.660 1.486 1.00 15.00 O ATOM 48 CB VAL A 432 -11.492 5.123 -0.796 1.00 15.00 C ATOM 49 CG1 VAL A 432 -11.758 6.253 -1.781 1.00 15.00 C ATOM 50 CG2 VAL A 432 -11.267 3.812 -1.542 1.00 15.00 C ATOM 0 H VAL A 432 -9.037 4.796 -1.439 1.00 15.00 H new ATOM 0 HA VAL A 432 -10.405 6.491 0.459 1.00 15.00 H new ATOM 0 HB VAL A 432 -12.365 5.001 -0.155 1.00 15.00 H new ATOM 0 HG11 VAL A 432 -12.612 5.996 -2.407 1.00 15.00 H new ATOM 0 HG12 VAL A 432 -11.972 7.170 -1.233 1.00 15.00 H new ATOM 0 HG13 VAL A 432 -10.880 6.402 -2.409 1.00 15.00 H new ATOM 0 HG21 VAL A 432 -12.134 3.595 -2.166 1.00 15.00 H new ATOM 0 HG22 VAL A 432 -10.380 3.898 -2.170 1.00 15.00 H new ATOM 0 HG23 VAL A 432 -11.126 3.004 -0.824 1.00 15.00 H new ATOM 60 N SER A 433 -9.245 4.774 2.170 1.00 15.00 N ATOM 61 CA SER A 433 -9.049 4.012 3.406 1.00 15.00 C ATOM 62 C SER A 433 -8.716 2.554 3.102 1.00 15.00 C ATOM 63 O SER A 433 -8.787 1.680 3.970 1.00 15.00 O ATOM 64 CB SER A 433 -10.292 4.114 4.302 1.00 15.00 C ATOM 65 OG SER A 433 -10.030 3.628 5.610 1.00 15.00 O ATOM 0 H SER A 433 -8.544 5.500 2.022 1.00 15.00 H new ATOM 0 HA SER A 433 -8.203 4.442 3.942 1.00 15.00 H new ATOM 0 HB2 SER A 433 -10.618 5.153 4.357 1.00 15.00 H new ATOM 0 HB3 SER A 433 -11.110 3.546 3.858 1.00 15.00 H new ATOM 0 HG SER A 433 -9.413 2.869 5.559 1.00 15.00 H new ATOM 71 N GLU A 434 -8.321 2.323 1.872 1.00 15.00 N ATOM 72 CA GLU A 434 -7.938 1.000 1.408 1.00 15.00 C ATOM 73 C GLU A 434 -6.450 0.761 1.619 1.00 15.00 C ATOM 74 O GLU A 434 -6.045 0.040 2.533 1.00 15.00 O ATOM 75 CB GLU A 434 -8.288 0.846 -0.069 1.00 15.00 C ATOM 76 CG GLU A 434 -9.771 0.669 -0.337 1.00 15.00 C ATOM 77 CD GLU A 434 -10.286 -0.667 0.150 1.00 15.00 C ATOM 78 OE1 GLU A 434 -10.137 -1.669 -0.584 1.00 15.00 O ATOM 79 OE2 GLU A 434 -10.844 -0.723 1.265 1.00 15.00 O ATOM 0 H GLU A 434 -8.254 3.048 1.157 1.00 15.00 H new ATOM 0 HA GLU A 434 -8.489 0.259 1.987 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -7.934 1.724 -0.609 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -7.752 -0.013 -0.471 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -10.325 1.470 0.153 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -9.958 0.760 -1.407 1.00 15.00 H new ATOM 86 N TRP A 435 -5.643 1.401 0.785 1.00 15.00 N ATOM 87 CA TRP A 435 -4.199 1.224 0.814 1.00 15.00 C ATOM 88 C TRP A 435 -3.556 2.244 1.746 1.00 15.00 C ATOM 89 O TRP A 435 -3.739 3.450 1.584 1.00 15.00 O ATOM 90 CB TRP A 435 -3.622 1.370 -0.597 1.00 15.00 C ATOM 91 CG TRP A 435 -4.270 0.466 -1.603 1.00 15.00 C ATOM 92 CD1 TRP A 435 -5.437 0.697 -2.270 1.00 15.00 C ATOM 93 CD2 TRP A 435 -3.788 -0.803 -2.064 1.00 15.00 C ATOM 94 NE1 TRP A 435 -5.718 -0.354 -3.106 1.00 15.00 N ATOM 95 CE2 TRP A 435 -4.720 -1.285 -3.003 1.00 15.00 C ATOM 96 CE3 TRP A 435 -2.665 -1.579 -1.774 1.00 15.00 C ATOM 97 CZ2 TRP A 435 -4.560 -2.508 -3.651 1.00 15.00 C ATOM 98 CZ3 TRP A 435 -2.508 -2.792 -2.418 1.00 15.00 C ATOM 99 CH2 TRP A 435 -3.451 -3.245 -3.347 1.00 15.00 C ATOM 0 H TRP A 435 -5.969 2.054 0.073 1.00 15.00 H new ATOM 0 HA TRP A 435 -3.980 0.223 1.186 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -3.736 2.404 -0.923 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -2.553 1.161 -0.567 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -6.050 1.579 -2.157 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -6.538 -0.429 -3.707 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.931 -1.238 -1.059 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -5.287 -2.861 -4.368 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -1.643 -3.400 -2.200 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -3.299 -4.197 -3.834 1.00 15.00 H new ATOM 110 N THR A 436 -2.818 1.750 2.725 1.00 15.00 N ATOM 111 CA THR A 436 -2.106 2.606 3.664 1.00 15.00 C ATOM 112 C THR A 436 -0.602 2.438 3.474 1.00 15.00 C ATOM 113 O THR A 436 -0.138 1.351 3.144 1.00 15.00 O ATOM 114 CB THR A 436 -2.485 2.242 5.110 1.00 15.00 C ATOM 115 OG1 THR A 436 -3.888 1.948 5.167 1.00 15.00 O ATOM 116 CG2 THR A 436 -2.163 3.379 6.071 1.00 15.00 C ATOM 0 H THR A 436 -2.694 0.752 2.893 1.00 15.00 H new ATOM 0 HA THR A 436 -2.384 3.643 3.475 1.00 15.00 H new ATOM 0 HB THR A 436 -1.903 1.371 5.411 1.00 15.00 H new ATOM 0 HG1 THR A 436 -4.136 1.713 6.086 1.00 15.00 H new ATOM 0 HG21 THR A 436 -2.443 3.090 7.084 1.00 15.00 H new ATOM 0 HG22 THR A 436 -1.095 3.593 6.037 1.00 15.00 H new ATOM 0 HG23 THR A 436 -2.721 4.269 5.781 1.00 15.00 H new ATOM 124 N GLU A 437 0.160 3.498 3.675 1.00 15.00 N ATOM 125 CA GLU A 437 1.601 3.433 3.483 1.00 15.00 C ATOM 126 C GLU A 437 2.284 3.032 4.780 1.00 15.00 C ATOM 127 O GLU A 437 2.237 3.753 5.779 1.00 15.00 O ATOM 128 CB GLU A 437 2.144 4.773 2.963 1.00 15.00 C ATOM 129 CG GLU A 437 3.639 4.798 2.692 1.00 15.00 C ATOM 130 CD GLU A 437 4.457 5.208 3.902 1.00 15.00 C ATOM 131 OE1 GLU A 437 4.257 6.331 4.405 1.00 15.00 O ATOM 132 OE2 GLU A 437 5.312 4.414 4.349 1.00 15.00 O ATOM 0 H GLU A 437 -0.190 4.410 3.969 1.00 15.00 H new ATOM 0 HA GLU A 437 1.819 2.674 2.731 1.00 15.00 H new ATOM 0 HB2 GLU A 437 1.619 5.028 2.043 1.00 15.00 H new ATOM 0 HB3 GLU A 437 1.909 5.550 3.690 1.00 15.00 H new ATOM 0 HG2 GLU A 437 3.959 3.809 2.363 1.00 15.00 H new ATOM 0 HG3 GLU A 437 3.842 5.488 1.873 1.00 15.00 H new ATOM 139 N TYR A 438 2.880 1.858 4.754 1.00 15.00 N ATOM 140 CA TYR A 438 3.659 1.361 5.872 1.00 15.00 C ATOM 141 C TYR A 438 5.125 1.339 5.480 1.00 15.00 C ATOM 142 O TYR A 438 5.453 1.123 4.314 1.00 15.00 O ATOM 143 CB TYR A 438 3.189 -0.038 6.274 1.00 15.00 C ATOM 144 CG TYR A 438 1.827 -0.056 6.932 1.00 15.00 C ATOM 145 CD1 TYR A 438 1.684 0.269 8.274 1.00 15.00 C ATOM 146 CD2 TYR A 438 0.687 -0.397 6.215 1.00 15.00 C ATOM 147 CE1 TYR A 438 0.445 0.253 8.885 1.00 15.00 C ATOM 148 CE2 TYR A 438 -0.557 -0.416 6.818 1.00 15.00 C ATOM 149 CZ TYR A 438 -0.673 -0.090 8.154 1.00 15.00 C ATOM 150 OH TYR A 438 -1.910 -0.105 8.763 1.00 15.00 O ATOM 0 H TYR A 438 2.839 1.221 3.958 1.00 15.00 H new ATOM 0 HA TYR A 438 3.523 2.018 6.731 1.00 15.00 H new ATOM 0 HB2 TYR A 438 3.163 -0.672 5.387 1.00 15.00 H new ATOM 0 HB3 TYR A 438 3.918 -0.475 6.956 1.00 15.00 H new ATOM 0 HD1 TYR A 438 2.556 0.539 8.850 1.00 15.00 H new ATOM 0 HD2 TYR A 438 0.774 -0.652 5.169 1.00 15.00 H new ATOM 0 HE1 TYR A 438 0.352 0.508 9.930 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -1.433 -0.685 6.247 1.00 15.00 H new ATOM 0 HH TYR A 438 -2.593 -0.366 8.110 1.00 15.00 H new ATOM 160 N LYS A 439 6.003 1.556 6.442 1.00 15.00 N ATOM 161 CA LYS A 439 7.420 1.622 6.151 1.00 15.00 C ATOM 162 C LYS A 439 8.126 0.345 6.581 1.00 15.00 C ATOM 163 O LYS A 439 7.859 -0.204 7.654 1.00 15.00 O ATOM 164 CB LYS A 439 8.056 2.823 6.851 1.00 15.00 C ATOM 165 CG LYS A 439 9.475 3.106 6.382 1.00 15.00 C ATOM 166 CD LYS A 439 9.520 3.514 4.911 1.00 15.00 C ATOM 167 CE LYS A 439 9.150 4.977 4.693 1.00 15.00 C ATOM 168 NZ LYS A 439 7.757 5.301 5.115 1.00 15.00 N ATOM 0 H LYS A 439 5.761 1.688 7.424 1.00 15.00 H new ATOM 0 HA LYS A 439 7.533 1.736 5.073 1.00 15.00 H new ATOM 0 HB2 LYS A 439 7.440 3.705 6.677 1.00 15.00 H new ATOM 0 HB3 LYS A 439 8.064 2.647 7.927 1.00 15.00 H new ATOM 0 HG2 LYS A 439 9.907 3.899 6.992 1.00 15.00 H new ATOM 0 HG3 LYS A 439 10.090 2.219 6.531 1.00 15.00 H new ATOM 0 HD2 LYS A 439 10.521 3.335 4.519 1.00 15.00 H new ATOM 0 HD3 LYS A 439 8.837 2.883 4.342 1.00 15.00 H new ATOM 0 HE2 LYS A 439 9.846 5.607 5.247 1.00 15.00 H new ATOM 0 HE3 LYS A 439 9.269 5.222 3.637 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 7.455 6.188 4.663 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 7.119 4.531 4.828 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 7.724 5.410 6.149 1.00 15.00 H new ATOM 182 N THR A 440 9.039 -0.105 5.742 1.00 15.00 N ATOM 183 CA THR A 440 9.900 -1.222 6.068 1.00 15.00 C ATOM 184 C THR A 440 11.162 -0.704 6.750 1.00 15.00 C ATOM 185 O THR A 440 11.577 0.434 6.509 1.00 15.00 O ATOM 186 CB THR A 440 10.282 -2.010 4.807 1.00 15.00 C ATOM 187 OG1 THR A 440 10.784 -1.108 3.820 1.00 15.00 O ATOM 188 CG2 THR A 440 9.090 -2.772 4.248 1.00 15.00 C ATOM 0 H THR A 440 9.203 0.293 4.818 1.00 15.00 H new ATOM 0 HA THR A 440 9.361 -1.891 6.739 1.00 15.00 H new ATOM 0 HB THR A 440 11.050 -2.736 5.074 1.00 15.00 H new ATOM 0 HG1 THR A 440 11.657 -1.422 3.504 1.00 15.00 H new ATOM 0 HG21 THR A 440 9.394 -3.319 3.356 1.00 15.00 H new ATOM 0 HG22 THR A 440 8.723 -3.474 4.997 1.00 15.00 H new ATOM 0 HG23 THR A 440 8.297 -2.069 3.990 1.00 15.00 H new ATOM 196 N ALA A 441 11.743 -1.521 7.623 1.00 15.00 N ATOM 197 CA ALA A 441 12.901 -1.123 8.427 1.00 15.00 C ATOM 198 C ALA A 441 14.061 -0.593 7.576 1.00 15.00 C ATOM 199 O ALA A 441 14.900 0.165 8.066 1.00 15.00 O ATOM 200 CB ALA A 441 13.374 -2.294 9.277 1.00 15.00 C ATOM 0 H ALA A 441 11.428 -2.476 7.795 1.00 15.00 H new ATOM 0 HA ALA A 441 12.575 -0.305 9.069 1.00 15.00 H new ATOM 0 HB1 ALA A 441 14.235 -1.988 9.871 1.00 15.00 H new ATOM 0 HB2 ALA A 441 12.569 -2.610 9.941 1.00 15.00 H new ATOM 0 HB3 ALA A 441 13.657 -3.123 8.629 1.00 15.00 H new ATOM 206 N ASP A 442 14.104 -0.985 6.306 1.00 15.00 N ATOM 207 CA ASP A 442 15.168 -0.545 5.402 1.00 15.00 C ATOM 208 C ASP A 442 14.888 0.855 4.854 1.00 15.00 C ATOM 209 O ASP A 442 15.688 1.407 4.096 1.00 15.00 O ATOM 210 CB ASP A 442 15.347 -1.538 4.247 1.00 15.00 C ATOM 211 CG ASP A 442 14.136 -1.626 3.342 1.00 15.00 C ATOM 212 OD1 ASP A 442 13.135 -2.246 3.749 1.00 15.00 O ATOM 213 OD2 ASP A 442 14.189 -1.094 2.215 1.00 15.00 O ATOM 0 H ASP A 442 13.417 -1.605 5.878 1.00 15.00 H new ATOM 0 HA ASP A 442 16.093 -0.507 5.978 1.00 15.00 H new ATOM 0 HB2 ASP A 442 16.214 -1.244 3.655 1.00 15.00 H new ATOM 0 HB3 ASP A 442 15.560 -2.526 4.656 1.00 15.00 H new ATOM 218 N GLY A 443 13.760 1.432 5.250 1.00 15.00 N ATOM 219 CA GLY A 443 13.442 2.795 4.869 1.00 15.00 C ATOM 220 C GLY A 443 12.697 2.874 3.555 1.00 15.00 C ATOM 221 O GLY A 443 13.126 3.562 2.630 1.00 15.00 O ATOM 0 H GLY A 443 13.056 0.977 5.832 1.00 15.00 H new ATOM 0 HA2 GLY A 443 12.840 3.256 5.652 1.00 15.00 H new ATOM 0 HA3 GLY A 443 14.364 3.372 4.795 1.00 15.00 H new ATOM 225 N LYS A 444 11.574 2.175 3.470 1.00 15.00 N ATOM 226 CA LYS A 444 10.785 2.139 2.245 1.00 15.00 C ATOM 227 C LYS A 444 9.270 2.176 2.405 1.00 15.00 C ATOM 228 O LYS A 444 8.699 1.483 3.250 1.00 15.00 O ATOM 229 CB LYS A 444 11.032 0.890 1.521 1.00 15.00 C ATOM 230 CG LYS A 444 12.160 0.944 0.507 1.00 15.00 C ATOM 231 CD LYS A 444 12.042 2.187 -0.359 1.00 15.00 C ATOM 232 CE LYS A 444 12.971 2.144 -1.557 1.00 15.00 C ATOM 233 NZ LYS A 444 12.518 1.166 -2.582 1.00 15.00 N ATOM 0 H LYS A 444 11.187 1.624 4.236 1.00 15.00 H new ATOM 0 HA LYS A 444 11.106 3.047 1.735 1.00 15.00 H new ATOM 0 HB2 LYS A 444 11.253 0.106 2.245 1.00 15.00 H new ATOM 0 HB3 LYS A 444 10.116 0.599 1.007 1.00 15.00 H new ATOM 0 HG2 LYS A 444 13.120 0.943 1.023 1.00 15.00 H new ATOM 0 HG3 LYS A 444 12.135 0.053 -0.121 1.00 15.00 H new ATOM 0 HD2 LYS A 444 11.013 2.291 -0.703 1.00 15.00 H new ATOM 0 HD3 LYS A 444 12.268 3.068 0.241 1.00 15.00 H new ATOM 0 HE2 LYS A 444 13.031 3.136 -2.005 1.00 15.00 H new ATOM 0 HE3 LYS A 444 13.976 1.883 -1.226 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 13.067 1.299 -3.455 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 12.662 0.199 -2.227 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 11.508 1.315 -2.782 1.00 15.00 H new ATOM 247 N THR A 445 8.627 2.879 1.484 1.00 15.00 N ATOM 248 CA THR A 445 7.181 3.002 1.475 1.00 15.00 C ATOM 249 C THR A 445 6.549 1.879 0.658 1.00 15.00 C ATOM 250 O THR A 445 7.069 1.498 -0.394 1.00 15.00 O ATOM 251 CB THR A 445 6.757 4.346 0.848 1.00 15.00 C ATOM 252 OG1 THR A 445 7.450 4.544 -0.395 1.00 15.00 O ATOM 253 CG2 THR A 445 7.042 5.513 1.778 1.00 15.00 C ATOM 0 H THR A 445 9.093 3.377 0.726 1.00 15.00 H new ATOM 0 HA THR A 445 6.841 2.946 2.509 1.00 15.00 H new ATOM 0 HB THR A 445 5.682 4.307 0.673 1.00 15.00 H new ATOM 0 HG1 THR A 445 7.176 5.398 -0.790 1.00 15.00 H new ATOM 0 HG21 THR A 445 6.730 6.442 1.302 1.00 15.00 H new ATOM 0 HG22 THR A 445 6.491 5.379 2.709 1.00 15.00 H new ATOM 0 HG23 THR A 445 8.110 5.556 1.992 1.00 15.00 H new ATOM 261 N TYR A 446 5.443 1.344 1.150 1.00 15.00 N ATOM 262 CA TYR A 446 4.672 0.370 0.396 1.00 15.00 C ATOM 263 C TYR A 446 3.209 0.484 0.778 1.00 15.00 C ATOM 264 O TYR A 446 2.877 0.760 1.934 1.00 15.00 O ATOM 265 CB TYR A 446 5.190 -1.069 0.600 1.00 15.00 C ATOM 266 CG TYR A 446 4.976 -1.660 1.980 1.00 15.00 C ATOM 267 CD1 TYR A 446 5.927 -1.515 2.979 1.00 15.00 C ATOM 268 CD2 TYR A 446 3.830 -2.388 2.269 1.00 15.00 C ATOM 269 CE1 TYR A 446 5.739 -2.075 4.231 1.00 15.00 C ATOM 270 CE2 TYR A 446 3.633 -2.948 3.517 1.00 15.00 C ATOM 271 CZ TYR A 446 4.592 -2.792 4.494 1.00 15.00 C ATOM 272 OH TYR A 446 4.403 -3.358 5.737 1.00 15.00 O ATOM 0 H TYR A 446 5.060 1.568 2.068 1.00 15.00 H new ATOM 0 HA TYR A 446 4.788 0.590 -0.665 1.00 15.00 H new ATOM 0 HB2 TYR A 446 4.705 -1.716 -0.131 1.00 15.00 H new ATOM 0 HB3 TYR A 446 6.258 -1.085 0.381 1.00 15.00 H new ATOM 0 HD1 TYR A 446 6.829 -0.956 2.777 1.00 15.00 H new ATOM 0 HD2 TYR A 446 3.079 -2.519 1.505 1.00 15.00 H new ATOM 0 HE1 TYR A 446 6.488 -1.950 4.999 1.00 15.00 H new ATOM 0 HE2 TYR A 446 2.732 -3.505 3.726 1.00 15.00 H new ATOM 0 HH TYR A 446 3.543 -3.828 5.755 1.00 15.00 H new ATOM 282 N TYR A 447 2.339 0.267 -0.187 1.00 15.00 N ATOM 283 CA TYR A 447 0.923 0.487 0.012 1.00 15.00 C ATOM 284 C TYR A 447 0.215 -0.823 0.314 1.00 15.00 C ATOM 285 O TYR A 447 0.164 -1.729 -0.515 1.00 15.00 O ATOM 286 CB TYR A 447 0.333 1.184 -1.211 1.00 15.00 C ATOM 287 CG TYR A 447 1.046 2.481 -1.524 1.00 15.00 C ATOM 288 CD1 TYR A 447 0.901 3.588 -0.699 1.00 15.00 C ATOM 289 CD2 TYR A 447 1.887 2.589 -2.626 1.00 15.00 C ATOM 290 CE1 TYR A 447 1.566 4.767 -0.964 1.00 15.00 C ATOM 291 CE2 TYR A 447 2.561 3.765 -2.896 1.00 15.00 C ATOM 292 CZ TYR A 447 2.397 4.852 -2.061 1.00 15.00 C ATOM 293 OH TYR A 447 3.058 6.030 -2.329 1.00 15.00 O ATOM 0 H TYR A 447 2.590 -0.062 -1.119 1.00 15.00 H new ATOM 0 HA TYR A 447 0.776 1.137 0.875 1.00 15.00 H new ATOM 0 HB2 TYR A 447 0.396 0.519 -2.072 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.725 1.384 -1.039 1.00 15.00 H new ATOM 0 HD1 TYR A 447 0.256 3.525 0.165 1.00 15.00 H new ATOM 0 HD2 TYR A 447 2.016 1.740 -3.281 1.00 15.00 H new ATOM 0 HE1 TYR A 447 1.436 5.620 -0.315 1.00 15.00 H new ATOM 0 HE2 TYR A 447 3.212 3.833 -3.755 1.00 15.00 H new ATOM 0 HH TYR A 447 3.604 5.923 -3.136 1.00 15.00 H new ATOM 303 N TYR A 448 -0.303 -0.910 1.521 1.00 15.00 N ATOM 304 CA TYR A 448 -0.928 -2.116 2.028 1.00 15.00 C ATOM 305 C TYR A 448 -2.438 -1.945 2.064 1.00 15.00 C ATOM 306 O TYR A 448 -2.951 -1.049 2.740 1.00 15.00 O ATOM 307 CB TYR A 448 -0.386 -2.384 3.434 1.00 15.00 C ATOM 308 CG TYR A 448 -0.793 -3.699 4.068 1.00 15.00 C ATOM 309 CD1 TYR A 448 -2.001 -3.837 4.741 1.00 15.00 C ATOM 310 CD2 TYR A 448 0.065 -4.790 4.034 1.00 15.00 C ATOM 311 CE1 TYR A 448 -2.340 -5.028 5.360 1.00 15.00 C ATOM 312 CE2 TYR A 448 -0.270 -5.981 4.640 1.00 15.00 C ATOM 313 CZ TYR A 448 -1.469 -6.096 5.305 1.00 15.00 C ATOM 314 OH TYR A 448 -1.781 -7.281 5.933 1.00 15.00 O ATOM 0 H TYR A 448 -0.303 -0.137 2.186 1.00 15.00 H new ATOM 0 HA TYR A 448 -0.700 -2.960 1.378 1.00 15.00 H new ATOM 0 HB2 TYR A 448 0.703 -2.345 3.395 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -0.711 -1.574 4.087 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -2.686 -3.003 4.782 1.00 15.00 H new ATOM 0 HD2 TYR A 448 1.013 -4.703 3.523 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -3.281 -5.120 5.883 1.00 15.00 H new ATOM 0 HE2 TYR A 448 0.406 -6.822 4.593 1.00 15.00 H new ATOM 0 HH TYR A 448 -2.735 -7.472 5.816 1.00 15.00 H new ATOM 324 N ASN A 449 -3.144 -2.785 1.333 1.00 15.00 N ATOM 325 CA ASN A 449 -4.597 -2.765 1.355 1.00 15.00 C ATOM 326 C ASN A 449 -5.079 -3.695 2.446 1.00 15.00 C ATOM 327 O ASN A 449 -4.614 -4.831 2.548 1.00 15.00 O ATOM 328 CB ASN A 449 -5.199 -3.207 0.028 1.00 15.00 C ATOM 329 CG ASN A 449 -6.713 -3.054 0.014 1.00 15.00 C ATOM 330 OD1 ASN A 449 -7.437 -3.836 0.635 1.00 15.00 O ATOM 331 ND2 ASN A 449 -7.206 -2.065 -0.707 1.00 15.00 N ATOM 0 H ASN A 449 -2.738 -3.489 0.717 1.00 15.00 H new ATOM 0 HA ASN A 449 -4.916 -1.739 1.539 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -4.767 -2.618 -0.781 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -4.937 -4.248 -0.161 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -8.215 -1.929 -0.763 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -6.578 -1.437 -1.208 1.00 15.00 H new ATOM 338 N ASN A 450 -6.032 -3.228 3.222 1.00 15.00 N ATOM 339 CA ASN A 450 -6.463 -3.937 4.410 1.00 15.00 C ATOM 340 C ASN A 450 -7.359 -5.130 4.102 1.00 15.00 C ATOM 341 O ASN A 450 -7.074 -6.233 4.563 1.00 15.00 O ATOM 342 CB ASN A 450 -7.169 -2.981 5.372 1.00 15.00 C ATOM 343 CG ASN A 450 -6.225 -1.991 6.031 1.00 15.00 C ATOM 344 OD1 ASN A 450 -5.671 -2.264 7.095 1.00 15.00 O ATOM 345 ND2 ASN A 450 -6.043 -0.828 5.417 1.00 15.00 N ATOM 0 H ASN A 450 -6.528 -2.353 3.051 1.00 15.00 H new ATOM 0 HA ASN A 450 -5.563 -4.333 4.880 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -7.939 -2.433 4.829 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -7.675 -3.561 6.144 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -5.427 -0.126 5.827 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -6.519 -0.637 4.536 1.00 15.00 H new ATOM 352 N ARG A 451 -8.438 -4.950 3.340 1.00 15.00 N ATOM 353 CA ARG A 451 -9.380 -6.059 3.205 1.00 15.00 C ATOM 354 C ARG A 451 -9.047 -6.963 2.036 1.00 15.00 C ATOM 355 O ARG A 451 -9.719 -7.972 1.815 1.00 15.00 O ATOM 356 CB ARG A 451 -10.788 -5.517 2.988 1.00 15.00 C ATOM 357 CG ARG A 451 -11.541 -5.253 4.267 1.00 15.00 C ATOM 358 CD ARG A 451 -10.965 -4.079 5.050 1.00 15.00 C ATOM 359 NE ARG A 451 -10.942 -2.852 4.257 1.00 15.00 N ATOM 360 CZ ARG A 451 -10.434 -1.694 4.675 1.00 15.00 C ATOM 361 NH1 ARG A 451 -9.990 -1.560 5.919 1.00 15.00 N ATOM 362 NH2 ARG A 451 -10.378 -0.665 3.845 1.00 15.00 N ATOM 0 H ARG A 451 -8.674 -4.097 2.833 1.00 15.00 H new ATOM 0 HA ARG A 451 -9.314 -6.639 4.126 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -10.727 -4.592 2.415 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -11.352 -6.228 2.385 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -12.587 -5.053 4.035 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -11.518 -6.147 4.890 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -11.558 -3.918 5.950 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -9.953 -4.321 5.374 1.00 15.00 H new ATOM 0 HE ARG A 451 -11.342 -2.885 3.319 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -10.036 -2.348 6.565 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -9.603 -0.669 6.229 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -10.723 -0.761 2.890 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -9.990 0.224 4.160 1.00 15.00 H new ATOM 376 N THR A 452 -8.019 -6.624 1.302 1.00 15.00 N ATOM 377 CA THR A 452 -7.358 -7.568 0.438 1.00 15.00 C ATOM 378 C THR A 452 -6.214 -8.228 1.191 1.00 15.00 C ATOM 379 O THR A 452 -5.867 -9.388 0.952 1.00 15.00 O ATOM 380 CB THR A 452 -6.922 -6.886 -0.854 1.00 15.00 C ATOM 381 OG1 THR A 452 -5.828 -6.001 -0.613 1.00 15.00 O ATOM 382 CG2 THR A 452 -8.112 -6.108 -1.395 1.00 15.00 C ATOM 0 H THR A 452 -7.617 -5.687 1.286 1.00 15.00 H new ATOM 0 HA THR A 452 -8.045 -8.361 0.144 1.00 15.00 H new ATOM 0 HB THR A 452 -6.592 -7.633 -1.576 1.00 15.00 H new ATOM 0 HG1 THR A 452 -5.603 -5.526 -1.440 1.00 15.00 H new ATOM 0 HG21 THR A 452 -7.829 -5.608 -2.321 1.00 15.00 H new ATOM 0 HG22 THR A 452 -8.937 -6.794 -1.590 1.00 15.00 H new ATOM 0 HG23 THR A 452 -8.424 -5.364 -0.662 1.00 15.00 H new ATOM 390 N ASP A 453 -5.632 -7.426 2.098 1.00 15.00 N ATOM 391 CA ASP A 453 -4.537 -7.841 2.974 1.00 15.00 C ATOM 392 C ASP A 453 -3.254 -8.042 2.165 1.00 15.00 C ATOM 393 O ASP A 453 -2.376 -8.827 2.523 1.00 15.00 O ATOM 394 CB ASP A 453 -4.942 -9.101 3.743 1.00 15.00 C ATOM 395 CG ASP A 453 -3.952 -9.496 4.821 1.00 15.00 C ATOM 396 OD1 ASP A 453 -3.882 -8.789 5.844 1.00 15.00 O ATOM 397 OD2 ASP A 453 -3.266 -10.531 4.666 1.00 15.00 O ATOM 0 H ASP A 453 -5.917 -6.457 2.241 1.00 15.00 H new ATOM 0 HA ASP A 453 -4.333 -7.058 3.704 1.00 15.00 H new ATOM 0 HB2 ASP A 453 -5.919 -8.940 4.199 1.00 15.00 H new ATOM 0 HB3 ASP A 453 -5.050 -9.927 3.040 1.00 15.00 H new ATOM 402 N GLU A 454 -3.115 -7.258 1.104 1.00 15.00 N ATOM 403 CA GLU A 454 -1.961 -7.380 0.219 1.00 15.00 C ATOM 404 C GLU A 454 -1.206 -6.055 0.140 1.00 15.00 C ATOM 405 O GLU A 454 -1.802 -4.980 0.239 1.00 15.00 O ATOM 406 CB GLU A 454 -2.405 -7.828 -1.178 1.00 15.00 C ATOM 407 CG GLU A 454 -3.179 -6.776 -1.956 1.00 15.00 C ATOM 408 CD GLU A 454 -3.747 -7.316 -3.249 1.00 15.00 C ATOM 409 OE1 GLU A 454 -2.960 -7.626 -4.165 1.00 15.00 O ATOM 410 OE2 GLU A 454 -4.984 -7.445 -3.348 1.00 15.00 O ATOM 0 H GLU A 454 -3.782 -6.535 0.835 1.00 15.00 H new ATOM 0 HA GLU A 454 -1.290 -8.135 0.628 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -1.524 -8.113 -1.753 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -3.024 -8.720 -1.081 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -3.991 -6.395 -1.337 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -2.523 -5.934 -2.175 1.00 15.00 H new ATOM 417 N SER A 455 0.101 -6.136 -0.052 1.00 15.00 N ATOM 418 CA SER A 455 0.942 -4.954 -0.110 1.00 15.00 C ATOM 419 C SER A 455 1.604 -4.818 -1.482 1.00 15.00 C ATOM 420 O SER A 455 2.189 -5.769 -1.999 1.00 15.00 O ATOM 421 CB SER A 455 1.998 -5.032 0.994 1.00 15.00 C ATOM 422 OG SER A 455 2.564 -6.330 1.067 1.00 15.00 O ATOM 0 H SER A 455 0.604 -7.015 -0.171 1.00 15.00 H new ATOM 0 HA SER A 455 0.323 -4.070 0.044 1.00 15.00 H new ATOM 0 HB2 SER A 455 2.783 -4.300 0.804 1.00 15.00 H new ATOM 0 HB3 SER A 455 1.547 -4.774 1.952 1.00 15.00 H new ATOM 0 HG SER A 455 3.237 -6.354 1.779 1.00 15.00 H new ATOM 428 N THR A 456 1.504 -3.630 -2.063 1.00 15.00 N ATOM 429 CA THR A 456 2.099 -3.351 -3.359 1.00 15.00 C ATOM 430 C THR A 456 3.119 -2.224 -3.246 1.00 15.00 C ATOM 431 O THR A 456 3.003 -1.348 -2.385 1.00 15.00 O ATOM 432 CB THR A 456 1.030 -2.978 -4.413 1.00 15.00 C ATOM 433 OG1 THR A 456 1.643 -2.780 -5.693 1.00 15.00 O ATOM 434 CG2 THR A 456 0.274 -1.719 -4.016 1.00 15.00 C ATOM 0 H THR A 456 1.011 -2.838 -1.651 1.00 15.00 H new ATOM 0 HA THR A 456 2.598 -4.263 -3.688 1.00 15.00 H new ATOM 0 HB THR A 456 0.321 -3.804 -4.469 1.00 15.00 H new ATOM 0 HG1 THR A 456 0.956 -2.546 -6.352 1.00 15.00 H new ATOM 0 HG21 THR A 456 -0.469 -1.485 -4.778 1.00 15.00 H new ATOM 0 HG22 THR A 456 -0.225 -1.880 -3.060 1.00 15.00 H new ATOM 0 HG23 THR A 456 0.974 -0.888 -3.925 1.00 15.00 H new ATOM 442 N TRP A 457 4.130 -2.263 -4.102 1.00 15.00 N ATOM 443 CA TRP A 457 5.153 -1.228 -4.128 1.00 15.00 C ATOM 444 C TRP A 457 4.825 -0.193 -5.202 1.00 15.00 C ATOM 445 O TRP A 457 5.574 0.760 -5.415 1.00 15.00 O ATOM 446 CB TRP A 457 6.530 -1.847 -4.390 1.00 15.00 C ATOM 447 CG TRP A 457 6.934 -2.853 -3.351 1.00 15.00 C ATOM 448 CD1 TRP A 457 6.683 -4.196 -3.370 1.00 15.00 C ATOM 449 CD2 TRP A 457 7.650 -2.596 -2.136 1.00 15.00 C ATOM 450 NE1 TRP A 457 7.203 -4.788 -2.246 1.00 15.00 N ATOM 451 CE2 TRP A 457 7.801 -3.828 -1.473 1.00 15.00 C ATOM 452 CE3 TRP A 457 8.183 -1.446 -1.545 1.00 15.00 C ATOM 453 CZ2 TRP A 457 8.458 -3.941 -0.251 1.00 15.00 C ATOM 454 CZ3 TRP A 457 8.834 -1.559 -0.332 1.00 15.00 C ATOM 455 CH2 TRP A 457 8.965 -2.800 0.304 1.00 15.00 C ATOM 0 H TRP A 457 4.264 -3.004 -4.790 1.00 15.00 H new ATOM 0 HA TRP A 457 5.175 -0.732 -3.157 1.00 15.00 H new ATOM 0 HB2 TRP A 457 6.525 -2.327 -5.369 1.00 15.00 H new ATOM 0 HB3 TRP A 457 7.277 -1.054 -4.428 1.00 15.00 H new ATOM 0 HD1 TRP A 457 6.153 -4.716 -4.155 1.00 15.00 H new ATOM 0 HE1 TRP A 457 7.152 -5.782 -2.022 1.00 15.00 H new ATOM 0 HE3 TRP A 457 8.087 -0.485 -2.029 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 8.563 -4.897 0.241 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 9.248 -0.677 0.133 1.00 15.00 H new ATOM 0 HH2 TRP A 457 9.477 -2.856 1.253 1.00 15.00 H new ATOM 466 N GLU A 458 3.691 -0.384 -5.863 1.00 15.00 N ATOM 467 CA GLU A 458 3.255 0.510 -6.925 1.00 15.00 C ATOM 468 C GLU A 458 2.056 1.325 -6.448 1.00 15.00 C ATOM 469 O GLU A 458 1.289 0.864 -5.604 1.00 15.00 O ATOM 470 CB GLU A 458 2.888 -0.305 -8.172 1.00 15.00 C ATOM 471 CG GLU A 458 2.555 0.542 -9.391 1.00 15.00 C ATOM 472 CD GLU A 458 3.655 1.526 -9.732 1.00 15.00 C ATOM 473 OE1 GLU A 458 4.685 1.099 -10.296 1.00 15.00 O ATOM 474 OE2 GLU A 458 3.495 2.726 -9.426 1.00 15.00 O ATOM 0 H GLU A 458 3.052 -1.158 -5.679 1.00 15.00 H new ATOM 0 HA GLU A 458 4.065 1.193 -7.181 1.00 15.00 H new ATOM 0 HB2 GLU A 458 3.719 -0.966 -8.418 1.00 15.00 H new ATOM 0 HB3 GLU A 458 2.033 -0.940 -7.939 1.00 15.00 H new ATOM 0 HG2 GLU A 458 2.378 -0.111 -10.246 1.00 15.00 H new ATOM 0 HG3 GLU A 458 1.628 1.087 -9.209 1.00 15.00 H new ATOM 481 N LYS A 459 1.889 2.524 -6.990 1.00 15.00 N ATOM 482 CA LYS A 459 0.802 3.398 -6.572 1.00 15.00 C ATOM 483 C LYS A 459 -0.545 2.897 -7.086 1.00 15.00 C ATOM 484 O LYS A 459 -0.767 2.791 -8.292 1.00 15.00 O ATOM 485 CB LYS A 459 1.043 4.836 -7.037 1.00 15.00 C ATOM 486 CG LYS A 459 2.228 5.492 -6.350 1.00 15.00 C ATOM 487 CD LYS A 459 2.490 6.908 -6.858 1.00 15.00 C ATOM 488 CE LYS A 459 1.459 7.913 -6.349 1.00 15.00 C ATOM 489 NZ LYS A 459 0.140 7.768 -7.020 1.00 15.00 N ATOM 0 H LYS A 459 2.490 2.912 -7.717 1.00 15.00 H new ATOM 0 HA LYS A 459 0.777 3.385 -5.482 1.00 15.00 H new ATOM 0 HB2 LYS A 459 1.207 4.841 -8.115 1.00 15.00 H new ATOM 0 HB3 LYS A 459 0.147 5.428 -6.848 1.00 15.00 H new ATOM 0 HG2 LYS A 459 2.049 5.523 -5.275 1.00 15.00 H new ATOM 0 HG3 LYS A 459 3.118 4.883 -6.508 1.00 15.00 H new ATOM 0 HD2 LYS A 459 3.485 7.224 -6.546 1.00 15.00 H new ATOM 0 HD3 LYS A 459 2.483 6.906 -7.948 1.00 15.00 H new ATOM 0 HE2 LYS A 459 1.332 7.785 -5.274 1.00 15.00 H new ATOM 0 HE3 LYS A 459 1.834 8.924 -6.507 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -0.212 8.706 -7.299 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 0.244 7.172 -7.866 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -0.536 7.325 -6.365 1.00 15.00 H new ATOM 503 N PRO A 460 -1.454 2.577 -6.154 1.00 15.00 N ATOM 504 CA PRO A 460 -2.816 2.131 -6.465 1.00 15.00 C ATOM 505 C PRO A 460 -3.584 3.149 -7.304 1.00 15.00 C ATOM 506 O PRO A 460 -3.345 4.354 -7.209 1.00 15.00 O ATOM 507 CB PRO A 460 -3.480 1.963 -5.093 1.00 15.00 C ATOM 508 CG PRO A 460 -2.588 2.653 -4.120 1.00 15.00 C ATOM 509 CD PRO A 460 -1.209 2.620 -4.707 1.00 15.00 C ATOM 0 HA PRO A 460 -2.808 1.216 -7.057 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -4.478 2.401 -5.086 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -3.592 0.909 -4.840 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -2.915 3.680 -3.955 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -2.609 2.152 -3.152 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -0.631 3.500 -4.424 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -0.649 1.748 -4.368 1.00 15.00 H new ATOM 517 N GLN A 461 -4.506 2.654 -8.120 1.00 15.00 N ATOM 518 CA GLN A 461 -5.322 3.500 -8.991 1.00 15.00 C ATOM 519 C GLN A 461 -6.083 4.569 -8.205 1.00 15.00 C ATOM 520 O GLN A 461 -6.466 5.602 -8.744 1.00 15.00 O ATOM 521 CB GLN A 461 -6.322 2.658 -9.791 1.00 15.00 C ATOM 522 CG GLN A 461 -7.467 2.052 -8.974 1.00 15.00 C ATOM 523 CD GLN A 461 -7.018 1.065 -7.911 1.00 15.00 C ATOM 524 OE1 GLN A 461 -5.999 0.391 -8.055 1.00 15.00 O ATOM 525 NE2 GLN A 461 -7.777 0.981 -6.831 1.00 15.00 N ATOM 0 H GLN A 461 -4.711 1.658 -8.199 1.00 15.00 H new ATOM 0 HA GLN A 461 -4.634 3.998 -9.674 1.00 15.00 H new ATOM 0 HB2 GLN A 461 -6.748 3.280 -10.578 1.00 15.00 H new ATOM 0 HB3 GLN A 461 -5.780 1.850 -10.282 1.00 15.00 H new ATOM 0 HG2 GLN A 461 -8.022 2.858 -8.494 1.00 15.00 H new ATOM 0 HG3 GLN A 461 -8.156 1.550 -9.652 1.00 15.00 H new ATOM 0 HE21 GLN A 461 -8.615 1.558 -6.750 1.00 15.00 H new ATOM 0 HE22 GLN A 461 -7.525 0.340 -6.079 1.00 15.00 H new ATOM 534 N GLU A 462 -6.331 4.293 -6.943 1.00 15.00 N ATOM 535 CA GLU A 462 -7.040 5.224 -6.072 1.00 15.00 C ATOM 536 C GLU A 462 -6.077 6.180 -5.364 1.00 15.00 C ATOM 537 O GLU A 462 -6.482 6.955 -4.498 1.00 15.00 O ATOM 538 CB GLU A 462 -7.854 4.443 -5.047 1.00 15.00 C ATOM 539 CG GLU A 462 -7.015 3.526 -4.175 1.00 15.00 C ATOM 540 CD GLU A 462 -7.850 2.800 -3.149 1.00 15.00 C ATOM 541 OE1 GLU A 462 -8.356 1.704 -3.464 1.00 15.00 O ATOM 542 OE2 GLU A 462 -8.001 3.325 -2.028 1.00 15.00 O ATOM 0 H GLU A 462 -6.052 3.424 -6.488 1.00 15.00 H new ATOM 0 HA GLU A 462 -7.706 5.827 -6.689 1.00 15.00 H new ATOM 0 HB2 GLU A 462 -8.390 5.146 -4.410 1.00 15.00 H new ATOM 0 HB3 GLU A 462 -8.604 3.849 -5.568 1.00 15.00 H new ATOM 0 HG2 GLU A 462 -6.501 2.799 -4.804 1.00 15.00 H new ATOM 0 HG3 GLU A 462 -6.247 4.110 -3.669 1.00 15.00 H new ATOM 549 N LEU A 463 -4.807 6.134 -5.742 1.00 15.00 N ATOM 550 CA LEU A 463 -3.803 7.004 -5.143 1.00 15.00 C ATOM 551 C LEU A 463 -3.210 7.945 -6.193 1.00 15.00 C ATOM 552 O LEU A 463 -2.225 8.645 -5.940 1.00 15.00 O ATOM 553 CB LEU A 463 -2.693 6.168 -4.503 1.00 15.00 C ATOM 554 CG LEU A 463 -1.687 6.955 -3.663 1.00 15.00 C ATOM 555 CD1 LEU A 463 -2.354 7.542 -2.433 1.00 15.00 C ATOM 556 CD2 LEU A 463 -0.524 6.071 -3.264 1.00 15.00 C ATOM 0 H LEU A 463 -4.447 5.505 -6.460 1.00 15.00 H new ATOM 0 HA LEU A 463 -4.285 7.604 -4.371 1.00 15.00 H new ATOM 0 HB2 LEU A 463 -3.152 5.406 -3.872 1.00 15.00 H new ATOM 0 HB3 LEU A 463 -2.153 5.645 -5.292 1.00 15.00 H new ATOM 0 HG LEU A 463 -1.306 7.777 -4.269 1.00 15.00 H new ATOM 0 HD11 LEU A 463 -1.619 8.098 -1.851 1.00 15.00 H new ATOM 0 HD12 LEU A 463 -3.156 8.213 -2.740 1.00 15.00 H new ATOM 0 HD13 LEU A 463 -2.767 6.738 -1.824 1.00 15.00 H new ATOM 0 HD21 LEU A 463 0.183 6.647 -2.667 1.00 15.00 H new ATOM 0 HD22 LEU A 463 -0.892 5.228 -2.679 1.00 15.00 H new ATOM 0 HD23 LEU A 463 -0.025 5.701 -4.159 1.00 15.00 H new ATOM 568 N LYS A 464 -3.802 7.960 -7.377 1.00 15.00 N ATOM 569 CA LYS A 464 -3.369 8.881 -8.414 1.00 15.00 C ATOM 570 C LYS A 464 -4.312 10.082 -8.472 1.00 15.00 C ATOM 571 O LYS A 464 -4.023 11.094 -7.800 1.00 15.00 O ATOM 572 CB LYS A 464 -3.269 8.182 -9.782 1.00 15.00 C ATOM 573 CG LYS A 464 -4.511 7.403 -10.192 1.00 15.00 C ATOM 574 CD LYS A 464 -4.359 6.807 -11.581 1.00 15.00 C ATOM 575 CE LYS A 464 -5.543 5.927 -11.957 1.00 15.00 C ATOM 576 NZ LYS A 464 -6.818 6.690 -12.019 1.00 15.00 N ATOM 577 OXT LYS A 464 -5.341 10.012 -9.164 1.00 15.00 O ATOM 0 H LYS A 464 -4.576 7.351 -7.642 1.00 15.00 H new ATOM 0 HA LYS A 464 -2.369 9.236 -8.164 1.00 15.00 H new ATOM 0 HB2 LYS A 464 -3.060 8.933 -10.544 1.00 15.00 H new ATOM 0 HB3 LYS A 464 -2.419 7.500 -9.765 1.00 15.00 H new ATOM 0 HG2 LYS A 464 -4.697 6.607 -9.471 1.00 15.00 H new ATOM 0 HG3 LYS A 464 -5.379 8.062 -10.170 1.00 15.00 H new ATOM 0 HD2 LYS A 464 -4.258 7.610 -12.311 1.00 15.00 H new ATOM 0 HD3 LYS A 464 -3.442 6.219 -11.625 1.00 15.00 H new ATOM 0 HE2 LYS A 464 -5.354 5.461 -12.924 1.00 15.00 H new ATOM 0 HE3 LYS A 464 -5.640 5.122 -11.229 1.00 15.00 H new ATOM 0 HZ1 LYS A 464 -7.579 6.068 -12.360 1.00 15.00 H new ATOM 0 HZ2 LYS A 464 -7.058 7.042 -11.070 1.00 15.00 H new ATOM 0 HZ3 LYS A 464 -6.710 7.494 -12.670 1.00 15.00 H new TER 591 LYS A 464