USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 275 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 34 THR OG1 : rot 180:sc= -0.839 USER MOD Set 1.2: A 36 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 30 SER OG : rot -170:sc= 0.0559 USER MOD Set 2.2: A 32 GLN : amide:sc= 0.0516 X(o=0.11,f=0.068) USER MOD Set 3.1: A 25 TYR OH : rot 180:sc= 0.0148 USER MOD Set 3.2: A 26 ASN : amide:sc= -3.82! C(o=-8.1!,f=-13!) USER MOD Set 3.3: A 28 GLN :FLIP amide:sc= -4.31! C(o=-12!,f=-8.1!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -124:sc= -0.0881 (180deg=-0.701) USER MOD Single : A 6 ASN :FLIP amide:sc= -3.04 F(o=-5.4,f=-3) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl -130:sc= -12.7! (180deg=-18.4!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 29:sc= 0.586 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 148:sc= -1.88 (180deg=-3.01!) USER MOD ----------------------------------------------------------------- ATOM 13 N ALA A 2 5.191 -0.213 -1.529 1.00 1.00 N ATOM 14 CA ALA A 2 6.422 0.564 -1.449 1.00 1.00 C ATOM 15 C ALA A 2 6.698 1.253 -2.778 1.00 1.00 C ATOM 16 O ALA A 2 5.876 1.208 -3.693 1.00 1.00 O ATOM 17 CB ALA A 2 7.590 -0.347 -1.084 1.00 1.00 C ATOM 0 HA ALA A 2 6.307 1.324 -0.676 1.00 1.00 H new ATOM 0 HB1 ALA A 2 8.506 0.241 -1.026 1.00 1.00 H new ATOM 0 HB2 ALA A 2 7.398 -0.816 -0.119 1.00 1.00 H new ATOM 0 HB3 ALA A 2 7.702 -1.118 -1.846 1.00 1.00 H new ATOM 23 N LYS A 3 7.858 1.892 -2.877 1.00 1.00 N ATOM 24 CA LYS A 3 8.245 2.590 -4.097 1.00 1.00 C ATOM 25 C LYS A 3 9.348 1.821 -4.814 1.00 1.00 C ATOM 26 O LYS A 3 9.693 0.706 -4.424 1.00 1.00 O ATOM 27 CB LYS A 3 8.728 3.999 -3.761 1.00 1.00 C ATOM 28 CG LYS A 3 7.553 4.946 -3.540 1.00 1.00 C ATOM 29 CD LYS A 3 7.128 4.967 -2.074 1.00 1.00 C ATOM 30 CE LYS A 3 5.615 5.111 -1.940 1.00 1.00 C ATOM 31 NZ LYS A 3 5.258 6.058 -0.846 1.00 1.00 N ATOM 0 H LYS A 3 8.547 1.941 -2.127 1.00 1.00 H new ATOM 0 HA LYS A 3 7.378 2.658 -4.754 1.00 1.00 H new ATOM 0 HB2 LYS A 3 9.349 3.970 -2.865 1.00 1.00 H new ATOM 0 HB3 LYS A 3 9.354 4.375 -4.570 1.00 1.00 H new ATOM 0 HG2 LYS A 3 7.829 5.952 -3.856 1.00 1.00 H new ATOM 0 HG3 LYS A 3 6.712 4.637 -4.161 1.00 1.00 H new ATOM 0 HD2 LYS A 3 7.453 4.049 -1.585 1.00 1.00 H new ATOM 0 HD3 LYS A 3 7.621 5.793 -1.561 1.00 1.00 H new ATOM 0 HE2 LYS A 3 5.196 5.465 -2.882 1.00 1.00 H new ATOM 0 HE3 LYS A 3 5.171 4.136 -1.740 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 4.223 6.136 -0.778 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 5.638 5.706 0.056 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 5.663 6.994 -1.051 1.00 1.00 H new ATOM 45 N LYS A 4 9.900 2.422 -5.863 1.00 1.00 N ATOM 46 CA LYS A 4 10.967 1.790 -6.631 1.00 1.00 C ATOM 47 C LYS A 4 12.241 1.720 -5.801 1.00 1.00 C ATOM 48 O LYS A 4 12.498 2.586 -4.965 1.00 1.00 O ATOM 49 CB LYS A 4 11.225 2.577 -7.913 1.00 1.00 C ATOM 50 CG LYS A 4 9.979 2.622 -8.793 1.00 1.00 C ATOM 51 CD LYS A 4 10.267 3.307 -10.126 1.00 1.00 C ATOM 52 CE LYS A 4 9.612 2.559 -11.283 1.00 1.00 C ATOM 53 NZ LYS A 4 8.195 2.981 -11.468 1.00 1.00 N ATOM 0 H LYS A 4 9.627 3.345 -6.201 1.00 1.00 H new ATOM 0 HA LYS A 4 10.659 0.777 -6.891 1.00 1.00 H new ATOM 0 HB2 LYS A 4 11.534 3.592 -7.664 1.00 1.00 H new ATOM 0 HB3 LYS A 4 12.047 2.120 -8.464 1.00 1.00 H new ATOM 0 HG2 LYS A 4 9.621 1.608 -8.972 1.00 1.00 H new ATOM 0 HG3 LYS A 4 9.183 3.154 -8.273 1.00 1.00 H new ATOM 0 HD2 LYS A 4 9.899 4.333 -10.098 1.00 1.00 H new ATOM 0 HD3 LYS A 4 11.344 3.359 -10.286 1.00 1.00 H new ATOM 0 HE2 LYS A 4 10.171 2.743 -12.200 1.00 1.00 H new ATOM 0 HE3 LYS A 4 9.652 1.486 -11.095 1.00 1.00 H new ATOM 0 HZ1 LYS A 4 7.575 2.147 -11.418 1.00 1.00 H new ATOM 0 HZ2 LYS A 4 7.932 3.653 -10.719 1.00 1.00 H new ATOM 0 HZ3 LYS A 4 8.087 3.437 -12.396 1.00 1.00 H new ATOM 67 N ARG A 5 13.038 0.681 -6.032 1.00 1.00 N ATOM 68 CA ARG A 5 14.286 0.496 -5.299 1.00 1.00 C ATOM 69 C ARG A 5 14.008 -0.042 -3.901 1.00 1.00 C ATOM 70 O ARG A 5 14.917 -0.159 -3.079 1.00 1.00 O ATOM 71 CB ARG A 5 15.037 1.822 -5.202 1.00 1.00 C ATOM 72 CG ARG A 5 15.016 2.570 -6.532 1.00 1.00 C ATOM 73 CD ARG A 5 14.250 3.884 -6.415 1.00 1.00 C ATOM 74 NE ARG A 5 14.921 4.930 -7.180 1.00 1.00 N ATOM 75 CZ ARG A 5 15.886 5.677 -6.649 1.00 1.00 C ATOM 76 NH1 ARG A 5 16.319 5.432 -5.419 1.00 1.00 N ATOM 77 NH2 ARG A 5 16.419 6.668 -7.350 1.00 1.00 N ATOM 0 H ARG A 5 12.842 -0.045 -6.721 1.00 1.00 H new ATOM 0 HA ARG A 5 14.900 -0.226 -5.837 1.00 1.00 H new ATOM 0 HB2 ARG A 5 14.586 2.442 -4.427 1.00 1.00 H new ATOM 0 HB3 ARG A 5 16.069 1.637 -4.903 1.00 1.00 H new ATOM 0 HG2 ARG A 5 16.037 2.769 -6.856 1.00 1.00 H new ATOM 0 HG3 ARG A 5 14.555 1.944 -7.297 1.00 1.00 H new ATOM 0 HD2 ARG A 5 13.231 3.753 -6.780 1.00 1.00 H new ATOM 0 HD3 ARG A 5 14.178 4.179 -5.368 1.00 1.00 H new ATOM 0 HE ARG A 5 14.643 5.093 -8.148 1.00 1.00 H new ATOM 0 HH11 ARG A 5 15.912 4.669 -4.878 1.00 1.00 H new ATOM 0 HH12 ARG A 5 17.059 6.006 -5.015 1.00 1.00 H new ATOM 0 HH21 ARG A 5 16.089 6.858 -8.296 1.00 1.00 H new ATOM 0 HH22 ARG A 5 17.159 7.240 -6.943 1.00 1.00 H new ATOM 91 N ASN A 6 12.746 -0.370 -3.634 1.00 1.00 N ATOM 92 CA ASN A 6 12.348 -0.896 -2.337 1.00 1.00 C ATOM 93 C ASN A 6 12.457 -2.414 -2.330 1.00 1.00 C ATOM 94 O ASN A 6 12.748 -3.028 -3.356 1.00 1.00 O ATOM 95 CB ASN A 6 10.914 -0.477 -2.035 1.00 1.00 C ATOM 96 CG ASN A 6 10.858 1.003 -1.684 1.00 1.00 C ATOM 97 OD1 ASN A 6 11.197 1.852 -2.648 1.00 1.00 O flip ATOM 98 ND2 ASN A 6 10.513 1.374 -0.563 1.00 1.00 N flip ATOM 0 H ASN A 6 11.982 -0.279 -4.303 1.00 1.00 H new ATOM 0 HA ASN A 6 13.011 -0.494 -1.571 1.00 1.00 H new ATOM 0 HB2 ASN A 6 10.280 -0.677 -2.899 1.00 1.00 H new ATOM 0 HB3 ASN A 6 10.522 -1.069 -1.208 1.00 1.00 H new ATOM 0 HD21 ASN A 6 10.261 0.686 0.147 1.00 1.00 H new ATOM 0 HD22 ASN A 6 10.479 2.369 -0.343 1.00 1.00 H new ATOM 105 N TRP A 7 12.221 -3.017 -1.170 1.00 1.00 N ATOM 106 CA TRP A 7 12.291 -4.468 -1.038 1.00 1.00 C ATOM 107 C TRP A 7 10.907 -5.082 -1.194 1.00 1.00 C ATOM 108 O TRP A 7 9.899 -4.462 -0.854 1.00 1.00 O ATOM 109 CB TRP A 7 12.883 -4.846 0.311 1.00 1.00 C ATOM 110 CG TRP A 7 14.371 -5.005 0.252 1.00 1.00 C ATOM 111 CD1 TRP A 7 15.119 -5.358 -0.838 1.00 1.00 C ATOM 112 CD2 TRP A 7 15.298 -4.812 1.335 1.00 1.00 C ATOM 113 NE1 TRP A 7 16.437 -5.389 -0.474 1.00 1.00 N ATOM 114 CE2 TRP A 7 16.583 -5.062 0.839 1.00 1.00 C ATOM 115 CE3 TRP A 7 15.161 -4.452 2.671 1.00 1.00 C ATOM 116 CZ2 TRP A 7 17.711 -4.963 1.637 1.00 1.00 C ATOM 117 CZ3 TRP A 7 16.284 -4.349 3.480 1.00 1.00 C ATOM 118 CH2 TRP A 7 17.550 -4.603 2.966 1.00 1.00 C ATOM 0 H TRP A 7 11.980 -2.525 -0.309 1.00 1.00 H new ATOM 0 HA TRP A 7 12.936 -4.857 -1.826 1.00 1.00 H new ATOM 0 HB2 TRP A 7 12.630 -4.080 1.044 1.00 1.00 H new ATOM 0 HB3 TRP A 7 12.433 -5.777 0.655 1.00 1.00 H new ATOM 0 HD1 TRP A 7 14.733 -5.576 -1.823 1.00 1.00 H new ATOM 0 HE1 TRP A 7 17.206 -5.625 -1.101 1.00 1.00 H new ATOM 0 HE3 TRP A 7 14.181 -4.253 3.079 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 18.693 -5.162 1.233 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 16.173 -4.069 4.517 1.00 1.00 H new ATOM 0 HH2 TRP A 7 18.415 -4.519 3.607 1.00 1.00 H new ATOM 129 N CYS A 8 10.866 -6.302 -1.716 1.00 1.00 N ATOM 130 CA CYS A 8 9.606 -7.007 -1.929 1.00 1.00 C ATOM 131 C CYS A 8 9.458 -8.148 -0.929 1.00 1.00 C ATOM 132 O CYS A 8 9.920 -9.263 -1.171 1.00 1.00 O ATOM 133 CB CYS A 8 9.562 -7.545 -3.357 1.00 1.00 C ATOM 134 SG CYS A 8 8.300 -8.808 -3.587 1.00 1.00 S ATOM 0 H CYS A 8 11.694 -6.826 -2.001 1.00 1.00 H new ATOM 0 HA CYS A 8 8.778 -6.314 -1.779 1.00 1.00 H new ATOM 0 HB2 CYS A 8 9.375 -6.721 -4.045 1.00 1.00 H new ATOM 0 HB3 CYS A 8 10.536 -7.960 -3.614 1.00 1.00 H new ATOM 209 N CYS A 14 3.860 -4.550 -4.711 1.00 1.00 N ATOM 210 CA CYS A 14 4.439 -3.234 -4.962 1.00 1.00 C ATOM 211 C CYS A 14 3.382 -2.306 -5.536 1.00 1.00 C ATOM 212 O CYS A 14 2.240 -2.709 -5.754 1.00 1.00 O ATOM 213 CB CYS A 14 5.612 -3.345 -5.932 1.00 1.00 C ATOM 214 SG CYS A 14 6.939 -4.385 -5.298 1.00 1.00 S ATOM 0 HA CYS A 14 4.802 -2.826 -4.019 1.00 1.00 H new ATOM 0 HB2 CYS A 14 5.258 -3.751 -6.879 1.00 1.00 H new ATOM 0 HB3 CYS A 14 6.003 -2.349 -6.139 1.00 1.00 H new ATOM 219 N CYS A 15 3.765 -1.058 -5.767 1.00 1.00 N ATOM 220 CA CYS A 15 2.843 -0.065 -6.303 1.00 1.00 C ATOM 221 C CYS A 15 2.996 0.023 -7.816 1.00 1.00 C ATOM 222 O CYS A 15 3.941 0.628 -8.325 1.00 1.00 O ATOM 223 CB CYS A 15 3.108 1.290 -5.650 1.00 1.00 C ATOM 224 SG CYS A 15 2.495 1.368 -3.953 1.00 1.00 S ATOM 0 H CYS A 15 4.707 -0.709 -5.592 1.00 1.00 H new ATOM 0 HA CYS A 15 1.819 -0.363 -6.079 1.00 1.00 H new ATOM 0 HB2 CYS A 15 4.180 1.490 -5.656 1.00 1.00 H new ATOM 0 HB3 CYS A 15 2.634 2.074 -6.241 1.00 1.00 H new ATOM 0 HG CYS A 15 2.751 2.540 -3.452 1.00 1.00 H new ATOM 229 N CYS A 16 2.065 -0.601 -8.531 1.00 1.00 N ATOM 230 CA CYS A 16 2.096 -0.614 -9.989 1.00 1.00 C ATOM 231 C CYS A 16 2.587 0.722 -10.532 1.00 1.00 C ATOM 232 O CYS A 16 2.376 1.772 -9.926 1.00 1.00 O ATOM 233 CB CYS A 16 0.711 -0.941 -10.548 1.00 1.00 C ATOM 234 SG CYS A 16 -0.600 0.079 -9.841 1.00 1.00 S ATOM 0 H CYS A 16 1.278 -1.105 -8.123 1.00 1.00 H new ATOM 0 HA CYS A 16 2.793 -1.388 -10.309 1.00 1.00 H new ATOM 0 HB2 CYS A 16 0.722 -0.808 -11.630 1.00 1.00 H new ATOM 0 HB3 CYS A 16 0.488 -1.991 -10.358 1.00 1.00 H new ATOM 239 N PRO A 17 3.253 0.685 -11.695 1.00 1.00 N ATOM 240 CA PRO A 17 3.508 -0.565 -12.420 1.00 1.00 C ATOM 241 C PRO A 17 4.652 -1.357 -11.800 1.00 1.00 C ATOM 242 O PRO A 17 5.078 -2.379 -12.339 1.00 1.00 O ATOM 243 CB PRO A 17 3.867 -0.109 -13.826 1.00 1.00 C ATOM 244 CG PRO A 17 4.387 1.284 -13.677 1.00 1.00 C ATOM 245 CD PRO A 17 3.812 1.850 -12.396 1.00 1.00 C ATOM 0 HA PRO A 17 2.647 -1.234 -12.395 1.00 1.00 H new ATOM 0 HB2 PRO A 17 4.618 -0.762 -14.270 1.00 1.00 H new ATOM 0 HB3 PRO A 17 2.996 -0.134 -14.481 1.00 1.00 H new ATOM 0 HG2 PRO A 17 5.476 1.285 -13.641 1.00 1.00 H new ATOM 0 HG3 PRO A 17 4.096 1.895 -14.531 1.00 1.00 H new ATOM 0 HD2 PRO A 17 4.581 2.341 -11.799 1.00 1.00 H new ATOM 0 HD3 PRO A 17 3.044 2.595 -12.601 1.00 1.00 H new ATOM 253 N MET A 18 5.147 -0.878 -10.662 1.00 1.00 N ATOM 254 CA MET A 18 6.239 -1.537 -9.964 1.00 1.00 C ATOM 255 C MET A 18 5.900 -2.997 -9.709 1.00 1.00 C ATOM 256 O MET A 18 4.921 -3.308 -9.030 1.00 1.00 O ATOM 257 CB MET A 18 6.506 -0.827 -8.644 1.00 1.00 C ATOM 258 CG MET A 18 7.027 0.588 -8.872 1.00 1.00 C ATOM 259 SD MET A 18 7.712 1.313 -7.374 1.00 1.00 S ATOM 260 CE MET A 18 6.389 0.983 -6.200 1.00 1.00 C ATOM 0 H MET A 18 4.805 -0.033 -10.205 1.00 1.00 H new ATOM 0 HA MET A 18 7.133 -1.491 -10.585 1.00 1.00 H new ATOM 0 HB2 MET A 18 5.588 -0.789 -8.057 1.00 1.00 H new ATOM 0 HB3 MET A 18 7.233 -1.395 -8.063 1.00 1.00 H new ATOM 0 HG2 MET A 18 7.793 0.570 -9.647 1.00 1.00 H new ATOM 0 HG3 MET A 18 6.216 1.217 -9.239 1.00 1.00 H new ATOM 0 HE1 MET A 18 6.138 1.900 -5.667 1.00 1.00 H new ATOM 0 HE2 MET A 18 5.510 0.622 -6.734 1.00 1.00 H new ATOM 0 HE3 MET A 18 6.716 0.227 -5.486 1.00 1.00 H new ATOM 270 N LYS A 19 6.714 -3.891 -10.256 1.00 1.00 N ATOM 271 CA LYS A 19 6.501 -5.322 -10.087 1.00 1.00 C ATOM 272 C LYS A 19 7.599 -5.918 -9.220 1.00 1.00 C ATOM 273 O LYS A 19 8.774 -5.576 -9.365 1.00 1.00 O ATOM 274 CB LYS A 19 6.483 -6.009 -11.448 1.00 1.00 C ATOM 275 CG LYS A 19 5.114 -6.612 -11.744 1.00 1.00 C ATOM 276 CD LYS A 19 5.020 -8.046 -11.232 1.00 1.00 C ATOM 277 CE LYS A 19 4.122 -8.135 -10.000 1.00 1.00 C ATOM 278 NZ LYS A 19 4.239 -9.464 -9.338 1.00 1.00 N ATOM 0 H LYS A 19 7.528 -3.650 -10.821 1.00 1.00 H new ATOM 0 HA LYS A 19 5.541 -5.479 -9.595 1.00 1.00 H new ATOM 0 HB2 LYS A 19 6.742 -5.290 -12.225 1.00 1.00 H new ATOM 0 HB3 LYS A 19 7.241 -6.792 -11.473 1.00 1.00 H new ATOM 0 HG2 LYS A 19 4.338 -6.005 -11.278 1.00 1.00 H new ATOM 0 HG3 LYS A 19 4.930 -6.594 -12.818 1.00 1.00 H new ATOM 0 HD2 LYS A 19 4.628 -8.691 -12.018 1.00 1.00 H new ATOM 0 HD3 LYS A 19 6.016 -8.413 -10.986 1.00 1.00 H new ATOM 0 HE2 LYS A 19 4.392 -7.350 -9.294 1.00 1.00 H new ATOM 0 HE3 LYS A 19 3.086 -7.961 -10.290 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 3.617 -9.493 -8.505 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 3.958 -10.210 -10.006 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 5.224 -9.618 -9.040 1.00 1.00 H new ATOM 292 N CYS A 20 7.214 -6.815 -8.320 1.00 1.00 N ATOM 293 CA CYS A 20 8.171 -7.465 -7.435 1.00 1.00 C ATOM 294 C CYS A 20 9.156 -8.282 -8.262 1.00 1.00 C ATOM 295 O CYS A 20 8.820 -9.356 -8.763 1.00 1.00 O ATOM 296 CB CYS A 20 7.436 -8.368 -6.446 1.00 1.00 C ATOM 297 SG CYS A 20 8.559 -9.410 -5.499 1.00 1.00 S ATOM 0 H CYS A 20 6.246 -7.108 -8.184 1.00 1.00 H new ATOM 0 HA CYS A 20 8.718 -6.707 -6.875 1.00 1.00 H new ATOM 0 HB2 CYS A 20 6.852 -7.753 -5.762 1.00 1.00 H new ATOM 0 HB3 CYS A 20 6.731 -8.998 -6.989 1.00 1.00 H new ATOM 302 N VAL A 21 10.369 -7.763 -8.411 1.00 1.00 N ATOM 303 CA VAL A 21 11.401 -8.436 -9.190 1.00 1.00 C ATOM 304 C VAL A 21 12.423 -9.087 -8.267 1.00 1.00 C ATOM 305 O VAL A 21 12.476 -8.787 -7.075 1.00 1.00 O ATOM 306 CB VAL A 21 12.082 -7.429 -10.115 1.00 1.00 C ATOM 307 CG1 VAL A 21 12.938 -8.141 -11.158 1.00 1.00 C ATOM 308 CG2 VAL A 21 11.037 -6.549 -10.800 1.00 1.00 C ATOM 0 H VAL A 21 10.662 -6.876 -8.001 1.00 1.00 H new ATOM 0 HA VAL A 21 10.940 -9.218 -9.793 1.00 1.00 H new ATOM 0 HB VAL A 21 12.734 -6.798 -9.511 1.00 1.00 H new ATOM 0 HG11 VAL A 21 13.412 -7.403 -11.805 1.00 1.00 H new ATOM 0 HG12 VAL A 21 13.705 -8.731 -10.657 1.00 1.00 H new ATOM 0 HG13 VAL A 21 12.309 -8.798 -11.758 1.00 1.00 H new ATOM 0 HG21 VAL A 21 11.536 -5.836 -11.456 1.00 1.00 H new ATOM 0 HG22 VAL A 21 10.364 -7.174 -11.387 1.00 1.00 H new ATOM 0 HG23 VAL A 21 10.465 -6.009 -10.045 1.00 1.00 H new ATOM 318 N TYR A 22 13.229 -9.988 -8.823 1.00 1.00 N ATOM 319 CA TYR A 22 14.245 -10.694 -8.054 1.00 1.00 C ATOM 320 C TYR A 22 15.616 -10.101 -8.330 1.00 1.00 C ATOM 321 O TYR A 22 15.822 -9.432 -9.342 1.00 1.00 O ATOM 322 CB TYR A 22 14.235 -12.174 -8.427 1.00 1.00 C ATOM 323 CG TYR A 22 15.096 -13.015 -7.519 1.00 1.00 C ATOM 324 CD1 TYR A 22 16.473 -13.004 -7.661 1.00 1.00 C ATOM 325 CD2 TYR A 22 14.511 -13.801 -6.542 1.00 1.00 C ATOM 326 CE1 TYR A 22 17.263 -13.775 -6.826 1.00 1.00 C ATOM 327 CE2 TYR A 22 15.302 -14.573 -5.708 1.00 1.00 C ATOM 328 CZ TYR A 22 16.673 -14.556 -5.853 1.00 1.00 C ATOM 329 OH TYR A 22 17.458 -15.323 -5.023 1.00 1.00 O ATOM 0 H TYR A 22 13.196 -10.246 -9.809 1.00 1.00 H new ATOM 0 HA TYR A 22 14.024 -10.589 -6.992 1.00 1.00 H new ATOM 0 HB2 TYR A 22 13.211 -12.545 -8.393 1.00 1.00 H new ATOM 0 HB3 TYR A 22 14.581 -12.287 -9.454 1.00 1.00 H new ATOM 0 HD1 TYR A 22 16.931 -12.393 -8.424 1.00 1.00 H new ATOM 0 HD2 TYR A 22 13.437 -13.812 -6.430 1.00 1.00 H new ATOM 0 HE1 TYR A 22 18.337 -13.765 -6.935 1.00 1.00 H new ATOM 0 HE2 TYR A 22 14.846 -15.187 -4.946 1.00 1.00 H new ATOM 0 HH TYR A 22 18.333 -14.896 -4.914 1.00 1.00 H new ATOM 339 N ALA A 23 16.556 -10.353 -7.429 1.00 1.00 N ATOM 340 CA ALA A 23 17.911 -9.845 -7.583 1.00 1.00 C ATOM 341 C ALA A 23 18.899 -11.005 -7.683 1.00 1.00 C ATOM 342 O ALA A 23 19.045 -11.613 -8.744 1.00 1.00 O ATOM 343 CB ALA A 23 18.263 -8.941 -6.403 1.00 1.00 C ATOM 0 H ALA A 23 16.405 -10.906 -6.585 1.00 1.00 H new ATOM 0 HA ALA A 23 17.972 -9.261 -8.501 1.00 1.00 H new ATOM 0 HB1 ALA A 23 19.278 -8.564 -6.524 1.00 1.00 H new ATOM 0 HB2 ALA A 23 17.567 -8.103 -6.366 1.00 1.00 H new ATOM 0 HB3 ALA A 23 18.195 -9.510 -5.476 1.00 1.00 H new ATOM 349 N TRP A 24 19.570 -11.317 -6.576 1.00 1.00 N ATOM 350 CA TRP A 24 20.534 -12.412 -6.543 1.00 1.00 C ATOM 351 C TRP A 24 20.665 -12.941 -5.122 1.00 1.00 C ATOM 352 O TRP A 24 20.077 -13.964 -4.772 1.00 1.00 O ATOM 353 CB TRP A 24 21.894 -11.946 -7.059 1.00 1.00 C ATOM 354 CG TRP A 24 22.113 -10.470 -6.897 1.00 1.00 C ATOM 355 CD1 TRP A 24 21.444 -9.463 -7.537 1.00 1.00 C ATOM 356 CD2 TRP A 24 23.083 -9.830 -6.040 1.00 1.00 C ATOM 357 NE1 TRP A 24 21.946 -8.263 -7.115 1.00 1.00 N ATOM 358 CE2 TRP A 24 22.941 -8.448 -6.207 1.00 1.00 C ATOM 359 CE3 TRP A 24 24.052 -10.295 -5.147 1.00 1.00 C ATOM 360 CZ2 TRP A 24 23.729 -7.538 -5.520 1.00 1.00 C ATOM 361 CZ3 TRP A 24 24.845 -9.389 -4.456 1.00 1.00 C ATOM 362 CH2 TRP A 24 24.683 -8.022 -4.641 1.00 1.00 C ATOM 0 H TRP A 24 19.463 -10.825 -5.689 1.00 1.00 H new ATOM 0 HA TRP A 24 20.177 -13.212 -7.191 1.00 1.00 H new ATOM 0 HB2 TRP A 24 22.680 -12.484 -6.529 1.00 1.00 H new ATOM 0 HB3 TRP A 24 21.984 -12.207 -8.114 1.00 1.00 H new ATOM 0 HD1 TRP A 24 20.650 -9.594 -8.257 1.00 1.00 H new ATOM 0 HE1 TRP A 24 21.618 -7.353 -7.438 1.00 1.00 H new ATOM 0 HE3 TRP A 24 24.184 -11.356 -4.995 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 23.602 -6.476 -5.667 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 25.595 -9.751 -3.768 1.00 1.00 H new ATOM 0 HH2 TRP A 24 25.307 -7.330 -4.094 1.00 1.00 H new ATOM 373 N TYR A 25 21.432 -12.231 -4.302 1.00 1.00 N ATOM 374 CA TYR A 25 21.635 -12.616 -2.917 1.00 1.00 C ATOM 375 C TYR A 25 20.519 -12.052 -2.042 1.00 1.00 C ATOM 376 O TYR A 25 20.620 -12.047 -0.815 1.00 1.00 O ATOM 377 CB TYR A 25 22.993 -12.108 -2.437 1.00 1.00 C ATOM 378 CG TYR A 25 22.933 -10.721 -1.841 1.00 1.00 C ATOM 379 CD1 TYR A 25 22.563 -9.643 -2.626 1.00 1.00 C ATOM 380 CD2 TYR A 25 23.247 -10.527 -0.507 1.00 1.00 C ATOM 381 CE1 TYR A 25 22.505 -8.374 -2.077 1.00 1.00 C ATOM 382 CE2 TYR A 25 23.190 -9.256 0.040 1.00 1.00 C ATOM 383 CZ TYR A 25 22.820 -8.185 -0.748 1.00 1.00 C ATOM 384 OH TYR A 25 22.763 -6.923 -0.204 1.00 1.00 O ATOM 0 H TYR A 25 21.924 -11.381 -4.578 1.00 1.00 H new ATOM 0 HA TYR A 25 21.615 -13.703 -2.842 1.00 1.00 H new ATOM 0 HB2 TYR A 25 23.390 -12.799 -1.693 1.00 1.00 H new ATOM 0 HB3 TYR A 25 23.690 -12.106 -3.275 1.00 1.00 H new ATOM 0 HD1 TYR A 25 22.319 -9.792 -3.668 1.00 1.00 H new ATOM 0 HD2 TYR A 25 23.536 -11.367 0.107 1.00 1.00 H new ATOM 0 HE1 TYR A 25 22.213 -7.533 -2.689 1.00 1.00 H new ATOM 0 HE2 TYR A 25 23.435 -9.103 1.081 1.00 1.00 H new ATOM 0 HH TYR A 25 23.014 -6.963 0.743 1.00 1.00 H new ATOM 394 N ASN A 26 19.460 -11.568 -2.683 1.00 1.00 N ATOM 395 CA ASN A 26 18.327 -10.993 -1.972 1.00 1.00 C ATOM 396 C ASN A 26 17.026 -11.483 -2.586 1.00 1.00 C ATOM 397 O ASN A 26 16.450 -10.824 -3.451 1.00 1.00 O ATOM 398 CB ASN A 26 18.388 -9.471 -2.039 1.00 1.00 C ATOM 399 CG ASN A 26 19.100 -8.915 -0.813 1.00 1.00 C ATOM 400 OD1 ASN A 26 18.791 -9.288 0.319 1.00 1.00 O ATOM 401 ND2 ASN A 26 20.056 -8.021 -1.038 1.00 1.00 N ATOM 0 H ASN A 26 19.364 -11.563 -3.698 1.00 1.00 H new ATOM 0 HA ASN A 26 18.369 -11.306 -0.929 1.00 1.00 H new ATOM 0 HB2 ASN A 26 18.911 -9.161 -2.943 1.00 1.00 H new ATOM 0 HB3 ASN A 26 17.379 -9.062 -2.098 1.00 1.00 H new ATOM 0 HD21 ASN A 26 20.568 -7.614 -0.255 1.00 1.00 H new ATOM 0 HD22 ASN A 26 20.278 -7.742 -1.993 1.00 1.00 H new ATOM 408 N GLU A 27 16.572 -12.646 -2.141 1.00 1.00 N ATOM 409 CA GLU A 27 15.337 -13.232 -2.648 1.00 1.00 C ATOM 410 C GLU A 27 14.163 -12.294 -2.403 1.00 1.00 C ATOM 411 O GLU A 27 13.147 -12.363 -3.095 1.00 1.00 O ATOM 412 CB GLU A 27 15.072 -14.574 -1.974 1.00 1.00 C ATOM 413 CG GLU A 27 13.706 -15.125 -2.371 1.00 1.00 C ATOM 414 CD GLU A 27 13.298 -16.253 -1.432 1.00 1.00 C ATOM 415 OE1 GLU A 27 14.189 -17.008 -0.988 1.00 1.00 O ATOM 416 OE2 GLU A 27 12.090 -16.381 -1.144 1.00 1.00 O ATOM 0 H GLU A 27 17.041 -13.205 -1.428 1.00 1.00 H new ATOM 0 HA GLU A 27 15.447 -13.388 -3.721 1.00 1.00 H new ATOM 0 HB2 GLU A 27 15.850 -15.285 -2.253 1.00 1.00 H new ATOM 0 HB3 GLU A 27 15.120 -14.457 -0.891 1.00 1.00 H new ATOM 0 HG2 GLU A 27 12.962 -14.329 -2.339 1.00 1.00 H new ATOM 0 HG3 GLU A 27 13.738 -15.491 -3.397 1.00 1.00 H new ATOM 423 N GLN A 28 14.308 -11.413 -1.417 1.00 1.00 N ATOM 424 CA GLN A 28 13.260 -10.459 -1.086 1.00 1.00 C ATOM 425 C GLN A 28 12.947 -9.581 -2.292 1.00 1.00 C ATOM 426 O GLN A 28 11.919 -8.905 -2.329 1.00 1.00 O ATOM 427 CB GLN A 28 13.698 -9.597 0.093 1.00 1.00 C ATOM 428 CG GLN A 28 14.951 -8.787 -0.238 1.00 1.00 C ATOM 429 CD GLN A 28 15.438 -8.045 0.999 1.00 1.00 C ATOM 430 OE1 GLN A 28 14.526 -7.358 1.677 1.00 1.00 O flip ATOM 431 NE2 GLN A 28 16.622 -8.091 1.337 1.00 1.00 N flip ATOM 0 H GLN A 28 15.142 -11.342 -0.835 1.00 1.00 H new ATOM 0 HA GLN A 28 12.358 -11.005 -0.810 1.00 1.00 H new ATOM 0 HB2 GLN A 28 12.889 -8.921 0.370 1.00 1.00 H new ATOM 0 HB3 GLN A 28 13.892 -10.233 0.957 1.00 1.00 H new ATOM 0 HG2 GLN A 28 15.735 -9.449 -0.606 1.00 1.00 H new ATOM 0 HG3 GLN A 28 14.734 -8.076 -1.035 1.00 1.00 H new ATOM 0 HE21 GLN A 28 17.289 -8.632 0.786 1.00 1.00 H new ATOM 0 HE22 GLN A 28 16.935 -7.589 2.168 1.00 1.00 H new ATOM 440 N GLY A 29 13.838 -9.599 -3.278 1.00 1.00 N ATOM 441 CA GLY A 29 13.660 -8.810 -4.490 1.00 1.00 C ATOM 442 C GLY A 29 13.353 -7.359 -4.151 1.00 1.00 C ATOM 443 O GLY A 29 13.398 -6.959 -2.988 1.00 1.00 O ATOM 0 H GLY A 29 14.694 -10.154 -3.260 1.00 1.00 H new ATOM 0 HA2 GLY A 29 14.562 -8.863 -5.099 1.00 1.00 H new ATOM 0 HA3 GLY A 29 12.849 -9.228 -5.086 1.00 1.00 H new ATOM 447 N SER A 30 13.042 -6.574 -5.176 1.00 1.00 N ATOM 448 CA SER A 30 12.723 -5.164 -4.993 1.00 1.00 C ATOM 449 C SER A 30 11.625 -4.739 -5.953 1.00 1.00 C ATOM 450 O SER A 30 11.367 -5.405 -6.955 1.00 1.00 O ATOM 451 CB SER A 30 13.963 -4.310 -5.220 1.00 1.00 C ATOM 452 OG SER A 30 14.722 -4.818 -6.309 1.00 1.00 O ATOM 0 H SER A 30 13.004 -6.892 -6.145 1.00 1.00 H new ATOM 0 HA SER A 30 12.373 -5.021 -3.971 1.00 1.00 H new ATOM 0 HB2 SER A 30 13.671 -3.279 -5.422 1.00 1.00 H new ATOM 0 HB3 SER A 30 14.574 -4.297 -4.317 1.00 1.00 H new ATOM 0 HG SER A 30 15.588 -4.361 -6.345 1.00 1.00 H new ATOM 458 N CYS A 31 10.982 -3.623 -5.641 1.00 1.00 N ATOM 459 CA CYS A 31 9.910 -3.097 -6.471 1.00 1.00 C ATOM 460 C CYS A 31 10.490 -2.305 -7.636 1.00 1.00 C ATOM 461 O CYS A 31 11.125 -1.268 -7.436 1.00 1.00 O ATOM 462 CB CYS A 31 9.008 -2.199 -5.633 1.00 1.00 C ATOM 463 SG CYS A 31 8.158 -3.099 -4.323 1.00 1.00 S ATOM 0 H CYS A 31 11.186 -3.062 -4.814 1.00 1.00 H new ATOM 0 HA CYS A 31 9.325 -3.928 -6.867 1.00 1.00 H new ATOM 0 HB2 CYS A 31 9.605 -1.401 -5.192 1.00 1.00 H new ATOM 0 HB3 CYS A 31 8.271 -1.725 -6.281 1.00 1.00 H new ATOM 468 N GLN A 32 10.274 -2.796 -8.850 1.00 1.00 N ATOM 469 CA GLN A 32 10.781 -2.129 -10.045 1.00 1.00 C ATOM 470 C GLN A 32 9.840 -2.352 -11.221 1.00 1.00 C ATOM 471 O GLN A 32 9.519 -3.489 -11.565 1.00 1.00 O ATOM 472 CB GLN A 32 12.173 -2.661 -10.385 1.00 1.00 C ATOM 473 CG GLN A 32 13.233 -2.080 -9.452 1.00 1.00 C ATOM 474 CD GLN A 32 14.625 -2.506 -9.905 1.00 1.00 C ATOM 475 OE1 GLN A 32 15.058 -2.172 -11.008 1.00 1.00 O ATOM 476 NE2 GLN A 32 15.326 -3.246 -9.054 1.00 1.00 N ATOM 0 H GLN A 32 9.752 -3.653 -9.034 1.00 1.00 H new ATOM 0 HA GLN A 32 10.843 -1.059 -9.847 1.00 1.00 H new ATOM 0 HB2 GLN A 32 12.177 -3.748 -10.311 1.00 1.00 H new ATOM 0 HB3 GLN A 32 12.418 -2.411 -11.417 1.00 1.00 H new ATOM 0 HG2 GLN A 32 13.163 -0.992 -9.443 1.00 1.00 H new ATOM 0 HG3 GLN A 32 13.055 -2.420 -8.432 1.00 1.00 H new ATOM 0 HE21 GLN A 32 14.927 -3.499 -8.150 1.00 1.00 H new ATOM 0 HE22 GLN A 32 16.263 -3.561 -9.304 1.00 1.00 H new ATOM 485 N SER A 33 9.401 -1.259 -11.839 1.00 1.00 N ATOM 486 CA SER A 33 8.501 -1.336 -12.981 1.00 1.00 C ATOM 487 C SER A 33 8.993 -2.396 -13.959 1.00 1.00 C ATOM 488 O SER A 33 10.154 -2.803 -13.913 1.00 1.00 O ATOM 489 CB SER A 33 8.425 0.019 -13.677 1.00 1.00 C ATOM 490 OG SER A 33 9.564 0.215 -14.503 1.00 1.00 O ATOM 0 H SER A 33 9.655 -0.310 -11.566 1.00 1.00 H new ATOM 0 HA SER A 33 7.506 -1.610 -12.631 1.00 1.00 H new ATOM 0 HB2 SER A 33 7.518 0.076 -14.278 1.00 1.00 H new ATOM 0 HB3 SER A 33 8.365 0.814 -12.934 1.00 1.00 H new ATOM 0 HG SER A 33 9.501 1.088 -14.945 1.00 1.00 H new ATOM 496 N THR A 34 8.105 -2.846 -14.837 1.00 1.00 N ATOM 497 CA THR A 34 8.451 -3.863 -15.818 1.00 1.00 C ATOM 498 C THR A 34 7.764 -3.578 -17.145 1.00 1.00 C ATOM 499 O THR A 34 6.746 -2.888 -17.194 1.00 1.00 O ATOM 500 CB THR A 34 8.039 -5.238 -15.304 1.00 1.00 C ATOM 501 OG1 THR A 34 6.633 -5.278 -15.116 1.00 1.00 O ATOM 502 CG2 THR A 34 8.749 -5.566 -13.993 1.00 1.00 C ATOM 0 H THR A 34 7.139 -2.521 -14.888 1.00 1.00 H new ATOM 0 HA THR A 34 9.530 -3.846 -15.974 1.00 1.00 H new ATOM 0 HB THR A 34 8.328 -5.984 -16.044 1.00 1.00 H new ATOM 0 HG1 THR A 34 6.372 -6.164 -14.787 1.00 1.00 H new ATOM 0 HG21 THR A 34 8.438 -6.552 -13.647 1.00 1.00 H new ATOM 0 HG22 THR A 34 9.827 -5.561 -14.152 1.00 1.00 H new ATOM 0 HG23 THR A 34 8.489 -4.820 -13.242 1.00 1.00 H new ATOM 510 N ILE A 35 8.330 -4.112 -18.222 1.00 1.00 N ATOM 511 CA ILE A 35 7.776 -3.919 -19.553 1.00 1.00 C ATOM 512 C ILE A 35 6.366 -4.487 -19.625 1.00 1.00 C ATOM 513 O ILE A 35 5.471 -3.872 -20.205 1.00 1.00 O ATOM 514 CB ILE A 35 8.676 -4.590 -20.579 1.00 1.00 C ATOM 515 CG1 ILE A 35 9.936 -3.760 -20.775 1.00 1.00 C ATOM 516 CG2 ILE A 35 7.946 -4.776 -21.905 1.00 1.00 C ATOM 517 CD1 ILE A 35 9.627 -2.479 -21.541 1.00 1.00 C ATOM 0 H ILE A 35 9.175 -4.683 -18.197 1.00 1.00 H new ATOM 0 HA ILE A 35 7.724 -2.852 -19.771 1.00 1.00 H new ATOM 0 HB ILE A 35 8.953 -5.577 -20.209 1.00 1.00 H new ATOM 0 HG12 ILE A 35 10.369 -3.514 -19.806 1.00 1.00 H new ATOM 0 HG13 ILE A 35 10.680 -4.343 -21.318 1.00 1.00 H new ATOM 0 HG21 ILE A 35 8.611 -5.258 -22.622 1.00 1.00 H new ATOM 0 HG22 ILE A 35 7.065 -5.399 -21.751 1.00 1.00 H new ATOM 0 HG23 ILE A 35 7.639 -3.804 -22.291 1.00 1.00 H new ATOM 0 HD11 ILE A 35 10.543 -1.902 -21.669 1.00 1.00 H new ATOM 0 HD12 ILE A 35 9.216 -2.730 -22.519 1.00 1.00 H new ATOM 0 HD13 ILE A 35 8.901 -1.888 -20.983 1.00 1.00 H new ATOM 529 N SER A 36 6.170 -5.654 -19.023 1.00 1.00 N ATOM 530 CA SER A 36 4.862 -6.291 -19.011 1.00 1.00 C ATOM 531 C SER A 36 3.890 -5.418 -18.233 1.00 1.00 C ATOM 532 O SER A 36 2.676 -5.482 -18.432 1.00 1.00 O ATOM 533 CB SER A 36 4.961 -7.668 -18.367 1.00 1.00 C ATOM 534 OG SER A 36 4.969 -7.550 -16.951 1.00 1.00 O ATOM 0 H SER A 36 6.900 -6.176 -18.538 1.00 1.00 H new ATOM 0 HA SER A 36 4.503 -6.410 -20.033 1.00 1.00 H new ATOM 0 HB2 SER A 36 4.120 -8.286 -18.683 1.00 1.00 H new ATOM 0 HB3 SER A 36 5.869 -8.169 -18.702 1.00 1.00 H new ATOM 0 HG SER A 36 5.031 -8.441 -16.549 1.00 1.00 H new ATOM 540 N ALA A 37 4.442 -4.593 -17.350 1.00 1.00 N ATOM 541 CA ALA A 37 3.645 -3.688 -16.534 1.00 1.00 C ATOM 542 C ALA A 37 2.929 -2.682 -17.426 1.00 1.00 C ATOM 543 O ALA A 37 1.966 -2.039 -17.008 1.00 1.00 O ATOM 544 CB ALA A 37 4.544 -2.965 -15.534 1.00 1.00 C ATOM 0 H ALA A 37 5.446 -4.533 -17.181 1.00 1.00 H new ATOM 0 HA ALA A 37 2.899 -4.262 -15.984 1.00 1.00 H new ATOM 0 HB1 ALA A 37 3.942 -2.289 -14.926 1.00 1.00 H new ATOM 0 HB2 ALA A 37 5.032 -3.696 -14.889 1.00 1.00 H new ATOM 0 HB3 ALA A 37 5.300 -2.393 -16.072 1.00 1.00 H new ATOM 550 N LEU A 38 3.404 -2.557 -18.662 1.00 1.00 N ATOM 551 CA LEU A 38 2.813 -1.640 -19.626 1.00 1.00 C ATOM 552 C LEU A 38 1.371 -2.038 -19.903 1.00 1.00 C ATOM 553 O LEU A 38 0.495 -1.184 -20.038 1.00 1.00 O ATOM 554 CB LEU A 38 3.617 -1.666 -20.921 1.00 1.00 C ATOM 555 CG LEU A 38 4.982 -1.012 -20.740 1.00 1.00 C ATOM 556 CD1 LEU A 38 5.797 -1.104 -22.026 1.00 1.00 C ATOM 557 CD2 LEU A 38 4.823 0.446 -20.314 1.00 1.00 C ATOM 0 H LEU A 38 4.201 -3.084 -19.019 1.00 1.00 H new ATOM 0 HA LEU A 38 2.829 -0.630 -19.216 1.00 1.00 H new ATOM 0 HB2 LEU A 38 3.746 -2.697 -21.250 1.00 1.00 H new ATOM 0 HB3 LEU A 38 3.064 -1.148 -21.705 1.00 1.00 H new ATOM 0 HG LEU A 38 5.517 -1.547 -19.955 1.00 1.00 H new ATOM 0 HD11 LEU A 38 6.768 -0.632 -21.876 1.00 1.00 H new ATOM 0 HD12 LEU A 38 5.940 -2.151 -22.292 1.00 1.00 H new ATOM 0 HD13 LEU A 38 5.266 -0.595 -22.830 1.00 1.00 H new ATOM 0 HD21 LEU A 38 5.807 0.898 -20.189 1.00 1.00 H new ATOM 0 HD22 LEU A 38 4.268 0.990 -21.078 1.00 1.00 H new ATOM 0 HD23 LEU A 38 4.280 0.492 -19.370 1.00 1.00 H new ATOM 569 N TRP A 39 1.132 -3.342 -19.981 1.00 1.00 N ATOM 570 CA TRP A 39 -0.206 -3.861 -20.233 1.00 1.00 C ATOM 571 C TRP A 39 -1.150 -3.395 -19.134 1.00 1.00 C ATOM 572 O TRP A 39 -2.367 -3.353 -19.316 1.00 1.00 O ATOM 573 CB TRP A 39 -0.176 -5.385 -20.291 1.00 1.00 C ATOM 574 CG TRP A 39 1.102 -5.914 -20.870 1.00 1.00 C ATOM 575 CD1 TRP A 39 1.709 -7.103 -20.571 1.00 1.00 C ATOM 576 CD2 TRP A 39 1.938 -5.268 -21.853 1.00 1.00 C ATOM 577 NE1 TRP A 39 2.855 -7.210 -21.310 1.00 1.00 N ATOM 578 CE2 TRP A 39 3.026 -6.114 -22.100 1.00 1.00 C ATOM 579 CE3 TRP A 39 1.870 -4.056 -22.545 1.00 1.00 C ATOM 580 CZ2 TRP A 39 4.025 -5.787 -23.001 1.00 1.00 C ATOM 581 CZ3 TRP A 39 2.868 -3.722 -23.451 1.00 1.00 C ATOM 582 CH2 TRP A 39 3.936 -4.580 -23.676 1.00 1.00 C ATOM 0 H TRP A 39 1.849 -4.060 -19.873 1.00 1.00 H new ATOM 0 HA TRP A 39 -0.561 -3.484 -21.192 1.00 1.00 H new ATOM 0 HB2 TRP A 39 -0.309 -5.786 -19.286 1.00 1.00 H new ATOM 0 HB3 TRP A 39 -1.016 -5.739 -20.889 1.00 1.00 H new ATOM 0 HD1 TRP A 39 1.344 -7.836 -19.867 1.00 1.00 H new ATOM 0 HE1 TRP A 39 3.495 -8.003 -21.274 1.00 1.00 H new ATOM 0 HE3 TRP A 39 1.044 -3.381 -22.376 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 4.854 -6.457 -23.174 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 2.813 -2.785 -23.986 1.00 1.00 H new ATOM 0 HH2 TRP A 39 4.704 -4.304 -24.383 1.00 1.00 H new ATOM 593 N LYS A 40 -0.571 -3.038 -17.993 1.00 1.00 N ATOM 594 CA LYS A 40 -1.338 -2.561 -16.849 1.00 1.00 C ATOM 595 C LYS A 40 -0.716 -1.280 -16.311 1.00 1.00 C ATOM 596 O LYS A 40 -0.601 -1.092 -15.100 1.00 1.00 O ATOM 597 CB LYS A 40 -1.369 -3.627 -15.758 1.00 1.00 C ATOM 598 CG LYS A 40 0.028 -4.180 -15.485 1.00 1.00 C ATOM 599 CD LYS A 40 -0.038 -5.604 -14.938 1.00 1.00 C ATOM 600 CE LYS A 40 1.127 -6.446 -15.449 1.00 1.00 C ATOM 601 NZ LYS A 40 0.650 -7.558 -16.319 1.00 1.00 N ATOM 0 H LYS A 40 0.436 -3.071 -17.836 1.00 1.00 H new ATOM 0 HA LYS A 40 -2.360 -2.355 -17.166 1.00 1.00 H new ATOM 0 HB2 LYS A 40 -1.780 -3.202 -14.842 1.00 1.00 H new ATOM 0 HB3 LYS A 40 -2.032 -4.439 -16.058 1.00 1.00 H new ATOM 0 HG2 LYS A 40 0.613 -4.168 -16.405 1.00 1.00 H new ATOM 0 HG3 LYS A 40 0.543 -3.537 -14.771 1.00 1.00 H new ATOM 0 HD2 LYS A 40 -0.022 -5.579 -13.848 1.00 1.00 H new ATOM 0 HD3 LYS A 40 -0.980 -6.066 -15.232 1.00 1.00 H new ATOM 0 HE2 LYS A 40 1.817 -5.814 -16.008 1.00 1.00 H new ATOM 0 HE3 LYS A 40 1.682 -6.854 -14.604 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 1.465 -8.113 -16.651 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 0.010 -8.173 -15.777 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 0.142 -7.165 -17.137 1.00 1.00 H new ATOM 615 N LYS A 41 -0.305 -0.404 -17.224 1.00 1.00 N ATOM 616 CA LYS A 41 0.318 0.862 -16.854 1.00 1.00 C ATOM 617 C LYS A 41 -0.426 1.508 -15.693 1.00 1.00 C ATOM 618 O LYS A 41 -1.414 2.215 -15.888 1.00 1.00 O ATOM 619 CB LYS A 41 0.332 1.807 -18.052 1.00 1.00 C ATOM 620 CG LYS A 41 0.711 3.225 -17.632 1.00 1.00 C ATOM 621 CD LYS A 41 1.975 3.233 -16.777 1.00 1.00 C ATOM 622 CE LYS A 41 3.208 2.884 -17.607 1.00 1.00 C ATOM 623 NZ LYS A 41 3.987 1.779 -16.978 1.00 1.00 N ATOM 0 H LYS A 41 -0.393 -0.550 -18.230 1.00 1.00 H new ATOM 0 HA LYS A 41 1.343 0.663 -16.542 1.00 1.00 H new ATOM 0 HB2 LYS A 41 1.040 1.444 -18.797 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -0.651 1.815 -18.524 1.00 1.00 H new ATOM 0 HG2 LYS A 41 0.866 3.840 -18.519 1.00 1.00 H new ATOM 0 HG3 LYS A 41 -0.111 3.673 -17.073 1.00 1.00 H new ATOM 0 HD2 LYS A 41 2.105 4.216 -16.325 1.00 1.00 H new ATOM 0 HD3 LYS A 41 1.869 2.518 -15.961 1.00 1.00 H new ATOM 0 HE2 LYS A 41 2.902 2.591 -18.611 1.00 1.00 H new ATOM 0 HE3 LYS A 41 3.841 3.765 -17.711 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 4.442 1.209 -17.720 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 4.716 2.180 -16.354 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 3.348 1.176 -16.422 1.00 1.00 H new ATOM 637 N CYS A 42 0.064 1.262 -14.484 1.00 1.00 N ATOM 638 CA CYS A 42 -0.538 1.817 -13.277 1.00 1.00 C ATOM 639 C CYS A 42 -0.989 3.253 -13.519 1.00 1.00 C ATOM 640 O CYS A 42 -0.205 4.034 -14.099 1.00 0.00 O ATOM 641 CB CYS A 42 0.479 1.776 -12.144 1.00 1.00 C ATOM 642 SG CYS A 42 -0.279 1.961 -10.519 1.00 1.00 S ATOM 643 OXT CYS A 42 -2.124 3.595 -13.127 1.00 0.00 O ATOM 0 H CYS A 42 0.882 0.678 -14.313 1.00 1.00 H new ATOM 0 HA CYS A 42 -1.411 1.222 -13.007 1.00 1.00 H new ATOM 0 HB2 CYS A 42 1.021 0.831 -12.182 1.00 1.00 H new ATOM 0 HB3 CYS A 42 1.212 2.569 -12.291 1.00 1.00 H new