USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 462 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 48 GLN : amide:sc= 1.05 K(o=2.3,f=-5.3!) USER MOD Set 1.2: A 49 THR OG1 : rot -82:sc= 1.2 USER MOD Set 2.1: A 19 GLN : amide:sc= 0.15 X(o=1.6,f=1.2) USER MOD Set 2.2: A 38 SER OG : rot 80:sc= 1.47 USER MOD Single : A 1 TRP N :NH3+ 133:sc= 0.0304 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 168:sc= -0.698 (180deg=-0.958) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 130:sc= 0.982 USER MOD Single : A 24 TYR OH : rot 30:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 152:sc=-0.00637 (180deg=-0.402) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.0178 USER MOD Single : A 30 LYS NZ :NH3+ -165:sc=-0.00695 (180deg=-0.132) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 CYS SG : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= 0.971 K(o=0.97,f=-13!) USER MOD Single : A 45 ASN : amide:sc= -0.505 K(o=-0.5,f=0.076) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ -126:sc= -0.0135 (180deg=-0.521) USER MOD Single : A 60 LYS NZ :NH3+ 150:sc= -0.263 (180deg=-0.75) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 10.806 -13.394 3.292 1.00 0.00 N ATOM 2 CA TRP A 1 10.678 -12.242 2.445 1.00 0.00 C ATOM 3 C TRP A 1 11.990 -11.451 2.445 1.00 0.00 C ATOM 4 O TRP A 1 12.702 -11.346 3.441 1.00 0.00 O ATOM 5 CB TRP A 1 9.375 -11.405 2.810 1.00 0.00 C ATOM 6 CG TRP A 1 9.239 -10.009 2.214 1.00 0.00 C ATOM 7 CD1 TRP A 1 8.539 -9.585 1.118 1.00 0.00 C ATOM 8 CD2 TRP A 1 9.887 -8.838 2.750 1.00 0.00 C ATOM 9 NE1 TRP A 1 8.722 -8.256 0.919 1.00 0.00 N ATOM 10 CE2 TRP A 1 9.546 -7.769 1.906 1.00 0.00 C ATOM 11 CE3 TRP A 1 10.704 -8.637 3.869 1.00 0.00 C ATOM 12 CZ2 TRP A 1 9.991 -6.487 2.177 1.00 0.00 C ATOM 13 CZ3 TRP A 1 11.173 -7.336 4.124 1.00 0.00 C ATOM 14 CH2 TRP A 1 10.806 -6.268 3.288 1.00 0.00 C ATOM 0 H1 TRP A 1 9.975 -13.462 3.914 1.00 0.00 H new ATOM 0 H2 TRP A 1 10.870 -14.251 2.706 1.00 0.00 H new ATOM 0 H3 TRP A 1 11.665 -13.305 3.871 1.00 0.00 H new ATOM 0 HA TRP A 1 10.518 -12.545 1.410 1.00 0.00 H new ATOM 0 HB2 TRP A 1 8.506 -11.987 2.503 1.00 0.00 H new ATOM 0 HB3 TRP A 1 9.329 -11.312 3.895 1.00 0.00 H new ATOM 0 HD1 TRP A 1 7.925 -10.221 0.497 1.00 0.00 H new ATOM 0 HE1 TRP A 1 8.315 -7.708 0.161 1.00 0.00 H new ATOM 0 HE3 TRP A 1 10.967 -9.459 4.519 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 9.710 -5.665 1.535 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 11.821 -7.156 4.969 1.00 0.00 H new ATOM 0 HH2 TRP A 1 11.157 -5.270 3.507 1.00 0.00 H new ATOM 25 N GLN A 2 12.281 -10.803 1.286 1.00 0.00 N ATOM 26 CA GLN A 2 13.317 -9.814 1.033 1.00 0.00 C ATOM 27 C GLN A 2 12.539 -8.837 0.157 1.00 0.00 C ATOM 28 O GLN A 2 11.675 -9.353 -0.557 1.00 0.00 O ATOM 29 CB GLN A 2 14.556 -10.348 0.259 1.00 0.00 C ATOM 30 CG GLN A 2 15.399 -11.356 1.069 1.00 0.00 C ATOM 31 CD GLN A 2 16.691 -11.692 0.341 1.00 0.00 C ATOM 32 OE1 GLN A 2 17.779 -11.325 0.763 1.00 0.00 O ATOM 33 NE2 GLN A 2 16.623 -12.412 -0.793 1.00 0.00 N ATOM 0 H GLN A 2 11.738 -10.989 0.442 1.00 0.00 H new ATOM 0 HA GLN A 2 13.753 -9.422 1.952 1.00 0.00 H new ATOM 0 HB2 GLN A 2 14.222 -10.824 -0.663 1.00 0.00 H new ATOM 0 HB3 GLN A 2 15.186 -9.506 -0.027 1.00 0.00 H new ATOM 0 HG2 GLN A 2 15.627 -10.939 2.050 1.00 0.00 H new ATOM 0 HG3 GLN A 2 14.823 -12.267 1.235 1.00 0.00 H new ATOM 0 HE21 GLN A 2 15.718 -12.720 -1.148 1.00 0.00 H new ATOM 0 HE22 GLN A 2 17.477 -12.650 -1.298 1.00 0.00 H new ATOM 42 N PRO A 3 12.726 -7.494 0.115 1.00 0.00 N ATOM 43 CA PRO A 3 11.821 -6.575 -0.578 1.00 0.00 C ATOM 44 C PRO A 3 11.897 -6.584 -2.129 1.00 0.00 C ATOM 45 O PRO A 3 12.998 -6.422 -2.654 1.00 0.00 O ATOM 46 CB PRO A 3 12.113 -5.166 -0.003 1.00 0.00 C ATOM 47 CG PRO A 3 13.353 -5.306 0.902 1.00 0.00 C ATOM 48 CD PRO A 3 13.710 -6.802 0.935 1.00 0.00 C ATOM 0 HA PRO A 3 10.799 -6.905 -0.393 1.00 0.00 H new ATOM 0 HB2 PRO A 3 12.298 -4.451 -0.805 1.00 0.00 H new ATOM 0 HB3 PRO A 3 11.260 -4.795 0.564 1.00 0.00 H new ATOM 0 HG2 PRO A 3 14.184 -4.718 0.513 1.00 0.00 H new ATOM 0 HG3 PRO A 3 13.143 -4.936 1.906 1.00 0.00 H new ATOM 0 HD2 PRO A 3 14.716 -6.967 0.550 1.00 0.00 H new ATOM 0 HD3 PRO A 3 13.694 -7.180 1.957 1.00 0.00 H new ATOM 56 N PRO A 4 10.781 -6.830 -2.851 1.00 0.00 N ATOM 57 CA PRO A 4 10.681 -6.866 -4.318 1.00 0.00 C ATOM 58 C PRO A 4 10.240 -5.485 -4.862 1.00 0.00 C ATOM 59 O PRO A 4 10.987 -4.531 -4.675 1.00 0.00 O ATOM 60 CB PRO A 4 9.612 -7.958 -4.523 1.00 0.00 C ATOM 61 CG PRO A 4 8.688 -7.740 -3.344 1.00 0.00 C ATOM 62 CD PRO A 4 9.562 -7.305 -2.210 1.00 0.00 C ATOM 0 HA PRO A 4 11.612 -7.079 -4.843 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.091 -7.842 -5.473 1.00 0.00 H new ATOM 0 HB3 PRO A 4 10.047 -8.957 -4.518 1.00 0.00 H new ATOM 0 HG2 PRO A 4 7.938 -6.983 -3.571 1.00 0.00 H new ATOM 0 HG3 PRO A 4 8.151 -8.655 -3.094 1.00 0.00 H new ATOM 0 HD2 PRO A 4 9.089 -6.517 -1.624 1.00 0.00 H new ATOM 0 HD3 PRO A 4 9.768 -8.130 -1.528 1.00 0.00 H new ATOM 70 N TRP A 5 9.036 -5.364 -5.534 1.00 0.00 N ATOM 71 CA TRP A 5 8.408 -4.137 -6.056 1.00 0.00 C ATOM 72 C TRP A 5 7.537 -3.384 -5.066 1.00 0.00 C ATOM 73 O TRP A 5 7.763 -2.205 -4.820 1.00 0.00 O ATOM 74 CB TRP A 5 7.612 -4.249 -7.415 1.00 0.00 C ATOM 75 CG TRP A 5 6.451 -5.237 -7.654 1.00 0.00 C ATOM 76 CD1 TRP A 5 6.606 -6.442 -8.268 1.00 0.00 C ATOM 77 CD2 TRP A 5 5.015 -4.990 -7.633 1.00 0.00 C ATOM 78 NE1 TRP A 5 5.377 -6.960 -8.650 1.00 0.00 N ATOM 79 CE2 TRP A 5 4.391 -6.066 -8.300 1.00 0.00 C ATOM 80 CE3 TRP A 5 4.227 -3.983 -7.076 1.00 0.00 C ATOM 81 CZ2 TRP A 5 2.998 -6.127 -8.434 1.00 0.00 C ATOM 82 CZ3 TRP A 5 2.843 -4.001 -7.244 1.00 0.00 C ATOM 83 CH2 TRP A 5 2.229 -5.064 -7.924 1.00 0.00 C ATOM 0 H TRP A 5 8.462 -6.185 -5.725 1.00 0.00 H new ATOM 0 HA TRP A 5 9.316 -3.569 -6.259 1.00 0.00 H new ATOM 0 HB2 TRP A 5 7.213 -3.255 -7.617 1.00 0.00 H new ATOM 0 HB3 TRP A 5 8.353 -4.458 -8.186 1.00 0.00 H new ATOM 0 HD1 TRP A 5 7.556 -6.928 -8.435 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.229 -7.856 -9.114 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.690 -3.187 -6.513 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 2.525 -6.969 -8.917 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 2.242 -3.195 -6.850 1.00 0.00 H new ATOM 0 HH2 TRP A 5 1.157 -5.067 -8.057 1.00 0.00 H new ATOM 94 N TYR A 6 6.495 -4.039 -4.481 1.00 0.00 N ATOM 95 CA TYR A 6 5.415 -3.584 -3.574 1.00 0.00 C ATOM 96 C TYR A 6 5.731 -2.756 -2.362 1.00 0.00 C ATOM 97 O TYR A 6 4.849 -2.307 -1.633 1.00 0.00 O ATOM 98 CB TYR A 6 4.585 -4.786 -3.019 1.00 0.00 C ATOM 99 CG TYR A 6 4.789 -6.043 -3.803 1.00 0.00 C ATOM 100 CD1 TYR A 6 4.101 -6.350 -4.983 1.00 0.00 C ATOM 101 CD2 TYR A 6 5.613 -7.005 -3.234 1.00 0.00 C ATOM 102 CE1 TYR A 6 4.240 -7.606 -5.590 1.00 0.00 C ATOM 103 CE2 TYR A 6 5.702 -8.298 -3.805 1.00 0.00 C ATOM 104 CZ TYR A 6 5.070 -8.560 -5.018 1.00 0.00 C ATOM 105 OH TYR A 6 5.238 -9.798 -5.656 1.00 0.00 O ATOM 0 H TYR A 6 6.384 -5.036 -4.664 1.00 0.00 H new ATOM 0 HA TYR A 6 4.900 -2.921 -4.269 1.00 0.00 H new ATOM 0 HB2 TYR A 6 4.861 -4.963 -1.979 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.527 -4.526 -3.028 1.00 0.00 H new ATOM 0 HD1 TYR A 6 3.455 -5.610 -5.431 1.00 0.00 H new ATOM 0 HD2 TYR A 6 6.189 -6.766 -2.352 1.00 0.00 H new ATOM 0 HE1 TYR A 6 3.703 -7.830 -6.500 1.00 0.00 H new ATOM 0 HE2 TYR A 6 6.257 -9.076 -3.303 1.00 0.00 H new ATOM 0 HH TYR A 6 5.850 -10.356 -5.132 1.00 0.00 H new ATOM 115 N CYS A 7 7.027 -2.590 -2.058 1.00 0.00 N ATOM 116 CA CYS A 7 7.454 -1.864 -0.888 1.00 0.00 C ATOM 117 C CYS A 7 7.921 -0.501 -1.363 1.00 0.00 C ATOM 118 O CYS A 7 7.777 0.504 -0.679 1.00 0.00 O ATOM 119 CB CYS A 7 8.503 -2.649 -0.044 1.00 0.00 C ATOM 120 SG CYS A 7 8.011 -4.398 0.003 1.00 0.00 S ATOM 0 H CYS A 7 7.792 -2.959 -2.623 1.00 0.00 H new ATOM 0 HA CYS A 7 6.630 -1.733 -0.186 1.00 0.00 H new ATOM 0 HB2 CYS A 7 9.496 -2.546 -0.482 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.557 -2.243 0.966 1.00 0.00 H new ATOM 125 N LYS A 8 8.472 -0.485 -2.611 1.00 0.00 N ATOM 126 CA LYS A 8 9.097 0.619 -3.318 1.00 0.00 C ATOM 127 C LYS A 8 8.152 1.313 -4.316 1.00 0.00 C ATOM 128 O LYS A 8 8.604 1.976 -5.251 1.00 0.00 O ATOM 129 CB LYS A 8 10.334 0.070 -4.127 1.00 0.00 C ATOM 130 CG LYS A 8 11.265 -0.884 -3.300 1.00 0.00 C ATOM 131 CD LYS A 8 12.574 -1.268 -4.032 1.00 0.00 C ATOM 132 CE LYS A 8 12.417 -1.616 -5.523 1.00 0.00 C ATOM 133 NZ LYS A 8 13.702 -2.078 -6.090 1.00 0.00 N ATOM 0 H LYS A 8 8.479 -1.332 -3.179 1.00 0.00 H new ATOM 0 HA LYS A 8 9.387 1.353 -2.566 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.972 -0.464 -5.006 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.923 0.914 -4.487 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.516 -0.402 -2.355 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.715 -1.793 -3.058 1.00 0.00 H new ATOM 0 HD2 LYS A 8 13.278 -0.440 -3.941 1.00 0.00 H new ATOM 0 HD3 LYS A 8 13.019 -2.122 -3.522 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.661 -2.392 -5.643 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.066 -0.742 -6.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.575 -2.308 -7.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 14.414 -1.326 -5.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.022 -2.926 -5.579 1.00 0.00 H new ATOM 147 N GLU A 9 6.805 1.176 -4.168 1.00 0.00 N ATOM 148 CA GLU A 9 5.851 1.745 -5.111 1.00 0.00 C ATOM 149 C GLU A 9 5.204 2.995 -4.464 1.00 0.00 C ATOM 150 O GLU A 9 4.704 2.821 -3.346 1.00 0.00 O ATOM 151 CB GLU A 9 4.848 0.660 -5.568 1.00 0.00 C ATOM 152 CG GLU A 9 4.480 0.714 -7.074 1.00 0.00 C ATOM 153 CD GLU A 9 5.237 -0.320 -7.926 1.00 0.00 C ATOM 154 OE1 GLU A 9 6.495 -0.295 -7.918 1.00 0.00 O ATOM 155 OE2 GLU A 9 4.551 -1.134 -8.603 1.00 0.00 O ATOM 0 H GLU A 9 6.372 0.671 -3.395 1.00 0.00 H new ATOM 0 HA GLU A 9 6.340 2.084 -6.025 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.267 -0.321 -5.345 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.935 0.757 -4.981 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.408 0.550 -7.185 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.691 1.713 -7.456 1.00 0.00 H new ATOM 162 N PRO A 10 5.185 4.228 -5.069 1.00 0.00 N ATOM 163 CA PRO A 10 4.831 5.494 -4.406 1.00 0.00 C ATOM 164 C PRO A 10 3.312 5.684 -4.202 1.00 0.00 C ATOM 165 O PRO A 10 2.561 5.100 -4.982 1.00 0.00 O ATOM 166 CB PRO A 10 5.444 6.590 -5.338 1.00 0.00 C ATOM 167 CG PRO A 10 6.474 5.837 -6.166 1.00 0.00 C ATOM 168 CD PRO A 10 5.781 4.498 -6.367 1.00 0.00 C ATOM 0 HA PRO A 10 5.222 5.534 -3.389 1.00 0.00 H new ATOM 0 HB2 PRO A 10 4.683 7.048 -5.969 1.00 0.00 H new ATOM 0 HB3 PRO A 10 5.905 7.392 -4.761 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.684 6.336 -7.112 1.00 0.00 H new ATOM 0 HG3 PRO A 10 7.424 5.733 -5.642 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.027 4.550 -7.152 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.487 3.719 -6.654 1.00 0.00 H new ATOM 176 N VAL A 11 2.816 6.503 -3.222 1.00 0.00 N ATOM 177 CA VAL A 11 1.377 6.742 -3.012 1.00 0.00 C ATOM 178 C VAL A 11 0.625 7.626 -4.049 1.00 0.00 C ATOM 179 O VAL A 11 1.052 8.698 -4.469 1.00 0.00 O ATOM 180 CB VAL A 11 1.114 7.186 -1.570 1.00 0.00 C ATOM 181 CG1 VAL A 11 1.579 8.635 -1.265 1.00 0.00 C ATOM 182 CG2 VAL A 11 -0.357 6.943 -1.170 1.00 0.00 C ATOM 0 H VAL A 11 3.412 7.007 -2.566 1.00 0.00 H new ATOM 0 HA VAL A 11 0.926 5.767 -3.198 1.00 0.00 H new ATOM 0 HB VAL A 11 1.739 6.554 -0.939 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.359 8.876 -0.225 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.652 8.717 -1.437 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.053 9.331 -1.918 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -0.513 7.268 -0.141 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -1.012 7.508 -1.832 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -0.586 5.881 -1.253 1.00 0.00 H new ATOM 192 N ARG A 12 -0.568 7.142 -4.473 1.00 0.00 N ATOM 193 CA ARG A 12 -1.519 7.729 -5.416 1.00 0.00 C ATOM 194 C ARG A 12 -2.742 8.277 -4.650 1.00 0.00 C ATOM 195 O ARG A 12 -2.853 8.148 -3.433 1.00 0.00 O ATOM 196 CB ARG A 12 -2.143 6.672 -6.438 1.00 0.00 C ATOM 197 CG ARG A 12 -1.237 5.672 -7.198 1.00 0.00 C ATOM 198 CD ARG A 12 -0.347 4.780 -6.356 1.00 0.00 C ATOM 199 NE ARG A 12 -1.219 4.279 -5.234 1.00 0.00 N ATOM 200 CZ ARG A 12 -0.757 3.551 -4.244 1.00 0.00 C ATOM 201 NH1 ARG A 12 0.105 2.613 -4.557 1.00 0.00 N ATOM 202 NH2 ARG A 12 -1.250 3.761 -3.036 1.00 0.00 N ATOM 0 H ARG A 12 -0.909 6.247 -4.124 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.949 8.487 -5.953 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.874 6.084 -5.883 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.694 7.239 -7.189 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.874 5.035 -7.811 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.603 6.239 -7.880 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.048 3.952 -6.945 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.509 5.333 -5.970 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.211 4.516 -5.244 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.383 2.480 -5.529 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.497 2.017 -3.828 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.968 4.472 -2.895 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.913 3.212 -2.245 1.00 0.00 H new ATOM 216 N ILE A 13 -3.727 8.785 -5.429 1.00 0.00 N ATOM 217 CA ILE A 13 -5.093 9.039 -5.021 1.00 0.00 C ATOM 218 C ILE A 13 -6.068 9.034 -6.183 1.00 0.00 C ATOM 219 O ILE A 13 -7.064 8.314 -6.126 1.00 0.00 O ATOM 220 CB ILE A 13 -5.342 10.111 -3.958 1.00 0.00 C ATOM 221 CG1 ILE A 13 -6.221 9.417 -2.909 1.00 0.00 C ATOM 222 CG2 ILE A 13 -6.035 11.415 -4.432 1.00 0.00 C ATOM 223 CD1 ILE A 13 -6.653 10.214 -1.672 1.00 0.00 C ATOM 0 H ILE A 13 -3.562 9.035 -6.404 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.326 8.157 -4.424 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.375 10.463 -3.600 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -7.124 9.069 -3.411 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -5.688 8.532 -2.563 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -6.154 12.092 -3.586 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -5.424 11.894 -5.197 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -7.015 11.177 -4.846 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -7.268 9.584 -1.030 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.770 10.540 -1.122 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.229 11.086 -1.984 1.00 0.00 H new ATOM 235 N GLY A 14 -5.851 9.863 -7.247 1.00 0.00 N ATOM 236 CA GLY A 14 -6.802 10.027 -8.370 1.00 0.00 C ATOM 237 C GLY A 14 -8.012 10.909 -8.046 1.00 0.00 C ATOM 238 O GLY A 14 -7.956 11.778 -7.179 1.00 0.00 O ATOM 0 H GLY A 14 -5.010 10.432 -7.342 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.272 10.456 -9.220 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.156 9.043 -8.678 1.00 0.00 H new ATOM 285 N LYS A 18 -15.370 8.285 -4.860 1.00 0.00 N ATOM 286 CA LYS A 18 -15.397 8.777 -3.508 1.00 0.00 C ATOM 287 C LYS A 18 -14.070 8.246 -3.035 1.00 0.00 C ATOM 288 O LYS A 18 -13.506 7.381 -3.711 1.00 0.00 O ATOM 289 CB LYS A 18 -16.619 8.155 -2.750 1.00 0.00 C ATOM 290 CG LYS A 18 -16.694 8.327 -1.215 1.00 0.00 C ATOM 291 CD LYS A 18 -16.956 9.786 -0.791 1.00 0.00 C ATOM 292 CE LYS A 18 -16.419 10.168 0.596 1.00 0.00 C ATOM 293 NZ LYS A 18 -14.936 10.208 0.582 1.00 0.00 N ATOM 0 HA LYS A 18 -15.515 9.852 -3.369 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -17.527 8.581 -3.177 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -16.636 7.087 -2.966 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -17.486 7.691 -0.821 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -15.760 7.986 -0.769 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -16.509 10.449 -1.532 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -18.031 9.966 -0.809 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -16.813 11.141 0.890 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -16.763 9.447 1.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -14.593 10.659 1.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -14.563 9.239 0.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -14.611 10.754 -0.241 1.00 0.00 H new ATOM 307 N GLN A 19 -13.537 8.703 -1.875 1.00 0.00 N ATOM 308 CA GLN A 19 -12.278 8.223 -1.313 1.00 0.00 C ATOM 309 C GLN A 19 -12.618 7.091 -0.339 1.00 0.00 C ATOM 310 O GLN A 19 -13.368 7.288 0.617 1.00 0.00 O ATOM 311 CB GLN A 19 -11.418 9.349 -0.609 1.00 0.00 C ATOM 312 CG GLN A 19 -11.592 10.805 -1.120 1.00 0.00 C ATOM 313 CD GLN A 19 -11.299 10.985 -2.614 1.00 0.00 C ATOM 314 OE1 GLN A 19 -12.145 11.312 -3.438 1.00 0.00 O ATOM 315 NE2 GLN A 19 -10.038 10.751 -3.018 1.00 0.00 N ATOM 0 H GLN A 19 -13.984 9.423 -1.307 1.00 0.00 H new ATOM 0 HA GLN A 19 -11.645 7.870 -2.127 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -11.652 9.335 0.456 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -10.366 9.081 -0.708 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -12.613 11.129 -0.920 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -10.932 11.460 -0.550 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -9.327 10.478 -2.339 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -9.792 10.846 -4.003 1.00 0.00 H new ATOM 324 N PHE A 20 -12.095 5.864 -0.575 1.00 0.00 N ATOM 325 CA PHE A 20 -12.354 4.688 0.262 1.00 0.00 C ATOM 326 C PHE A 20 -11.071 4.349 1.023 1.00 0.00 C ATOM 327 O PHE A 20 -10.020 4.284 0.386 1.00 0.00 O ATOM 328 CB PHE A 20 -12.785 3.459 -0.608 1.00 0.00 C ATOM 329 CG PHE A 20 -13.859 3.833 -1.612 1.00 0.00 C ATOM 330 CD1 PHE A 20 -15.140 4.257 -1.190 1.00 0.00 C ATOM 331 CD2 PHE A 20 -13.602 3.771 -3.003 1.00 0.00 C ATOM 332 CE1 PHE A 20 -16.138 4.568 -2.124 1.00 0.00 C ATOM 333 CE2 PHE A 20 -14.602 4.081 -3.937 1.00 0.00 C ATOM 334 CZ PHE A 20 -15.877 4.465 -3.497 1.00 0.00 C ATOM 0 H PHE A 20 -11.476 5.670 -1.362 1.00 0.00 H new ATOM 0 HA PHE A 20 -13.167 4.912 0.953 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -11.917 3.063 -1.134 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.154 2.665 0.041 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -15.352 4.342 -0.135 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -12.621 3.481 -3.350 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -17.112 4.888 -1.784 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -14.390 4.024 -4.994 1.00 0.00 H new ATOM 0 HZ PHE A 20 -16.655 4.681 -4.214 1.00 0.00 H new ATOM 344 N SER A 21 -11.098 4.122 2.379 1.00 0.00 N ATOM 345 CA SER A 21 -9.914 3.851 3.234 1.00 0.00 C ATOM 346 C SER A 21 -9.225 2.514 2.981 1.00 0.00 C ATOM 347 O SER A 21 -9.839 1.451 2.955 1.00 0.00 O ATOM 348 CB SER A 21 -10.176 4.033 4.774 1.00 0.00 C ATOM 349 OG SER A 21 -8.965 4.103 5.545 1.00 0.00 O ATOM 0 H SER A 21 -11.970 4.125 2.909 1.00 0.00 H new ATOM 0 HA SER A 21 -9.224 4.631 2.913 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.755 4.943 4.933 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.782 3.202 5.135 1.00 0.00 H new ATOM 0 HG SER A 21 -9.187 4.218 6.493 1.00 0.00 H new ATOM 355 N SER A 22 -7.899 2.600 2.757 1.00 0.00 N ATOM 356 CA SER A 22 -7.011 1.497 2.420 1.00 0.00 C ATOM 357 C SER A 22 -5.819 1.394 3.374 1.00 0.00 C ATOM 358 O SER A 22 -5.826 1.935 4.475 1.00 0.00 O ATOM 359 CB SER A 22 -6.482 1.723 0.970 1.00 0.00 C ATOM 360 OG SER A 22 -5.667 2.886 0.896 1.00 0.00 O ATOM 0 H SER A 22 -7.405 3.490 2.812 1.00 0.00 H new ATOM 0 HA SER A 22 -7.576 0.568 2.503 1.00 0.00 H new ATOM 0 HB2 SER A 22 -5.909 0.853 0.649 1.00 0.00 H new ATOM 0 HB3 SER A 22 -7.323 1.821 0.284 1.00 0.00 H new ATOM 0 HG SER A 22 -4.825 2.667 0.446 1.00 0.00 H new ATOM 366 N PHE A 23 -4.751 0.697 2.885 1.00 0.00 N ATOM 367 CA PHE A 23 -3.447 0.460 3.481 1.00 0.00 C ATOM 368 C PHE A 23 -2.410 0.400 2.359 1.00 0.00 C ATOM 369 O PHE A 23 -2.630 -0.339 1.403 1.00 0.00 O ATOM 370 CB PHE A 23 -3.365 -0.927 4.220 1.00 0.00 C ATOM 371 CG PHE A 23 -4.291 -0.939 5.410 1.00 0.00 C ATOM 372 CD1 PHE A 23 -3.931 -0.348 6.637 1.00 0.00 C ATOM 373 CD2 PHE A 23 -5.579 -1.493 5.287 1.00 0.00 C ATOM 374 CE1 PHE A 23 -4.842 -0.311 7.714 1.00 0.00 C ATOM 375 CE2 PHE A 23 -6.489 -1.465 6.353 1.00 0.00 C ATOM 376 CZ PHE A 23 -6.118 -0.869 7.564 1.00 0.00 C ATOM 0 H PHE A 23 -4.813 0.252 1.969 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.270 1.263 4.196 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.633 -1.730 3.533 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.341 -1.114 4.545 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.947 0.081 6.755 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.872 -1.949 4.353 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -4.557 0.146 8.650 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.471 -1.901 6.241 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.818 -0.839 8.386 1.00 0.00 H new ATOM 386 N TYR A 24 -1.245 1.102 2.450 1.00 0.00 N ATOM 387 CA TYR A 24 -0.100 0.944 1.535 1.00 0.00 C ATOM 388 C TYR A 24 1.164 0.759 2.393 1.00 0.00 C ATOM 389 O TYR A 24 1.196 1.211 3.532 1.00 0.00 O ATOM 390 CB TYR A 24 0.014 2.036 0.401 1.00 0.00 C ATOM 391 CG TYR A 24 0.661 3.332 0.820 1.00 0.00 C ATOM 392 CD1 TYR A 24 -0.037 4.231 1.640 1.00 0.00 C ATOM 393 CD2 TYR A 24 2.003 3.599 0.479 1.00 0.00 C ATOM 394 CE1 TYR A 24 0.576 5.397 2.115 1.00 0.00 C ATOM 395 CE2 TYR A 24 2.622 4.768 0.976 1.00 0.00 C ATOM 396 CZ TYR A 24 1.907 5.672 1.780 1.00 0.00 C ATOM 397 OH TYR A 24 2.528 6.838 2.280 1.00 0.00 O ATOM 0 H TYR A 24 -1.083 1.801 3.175 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.254 0.051 0.930 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.582 1.617 -0.429 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.986 2.253 0.026 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.062 4.021 1.909 1.00 0.00 H new ATOM 0 HD2 TYR A 24 2.551 2.918 -0.155 1.00 0.00 H new ATOM 0 HE1 TYR A 24 0.023 6.083 2.739 1.00 0.00 H new ATOM 0 HE2 TYR A 24 3.656 4.969 0.735 1.00 0.00 H new ATOM 0 HH TYR A 24 2.138 7.070 3.149 1.00 0.00 H new ATOM 407 N PHE A 25 2.240 0.099 1.887 1.00 0.00 N ATOM 408 CA PHE A 25 3.489 -0.145 2.598 1.00 0.00 C ATOM 409 C PHE A 25 4.477 0.857 2.043 1.00 0.00 C ATOM 410 O PHE A 25 4.639 0.988 0.831 1.00 0.00 O ATOM 411 CB PHE A 25 3.975 -1.619 2.403 1.00 0.00 C ATOM 412 CG PHE A 25 4.941 -2.083 3.470 1.00 0.00 C ATOM 413 CD1 PHE A 25 6.283 -1.666 3.509 1.00 0.00 C ATOM 414 CD2 PHE A 25 4.524 -3.021 4.434 1.00 0.00 C ATOM 415 CE1 PHE A 25 7.122 -2.114 4.541 1.00 0.00 C ATOM 416 CE2 PHE A 25 5.311 -3.437 5.492 1.00 0.00 C ATOM 417 CZ PHE A 25 6.625 -2.953 5.549 1.00 0.00 C ATOM 0 H PHE A 25 2.245 -0.283 0.941 1.00 0.00 H new ATOM 0 HA PHE A 25 3.371 -0.021 3.675 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.109 -2.281 2.396 1.00 0.00 H new ATOM 0 HB3 PHE A 25 4.453 -1.709 1.428 1.00 0.00 H new ATOM 0 HD1 PHE A 25 6.667 -1.003 2.748 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.533 -3.439 4.342 1.00 0.00 H new ATOM 0 HE1 PHE A 25 8.158 -1.810 4.559 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.928 -4.109 6.246 1.00 0.00 H new ATOM 0 HZ PHE A 25 7.261 -3.229 6.377 1.00 0.00 H new ATOM 427 N LYS A 26 5.140 1.631 2.913 1.00 0.00 N ATOM 428 CA LYS A 26 6.071 2.645 2.524 1.00 0.00 C ATOM 429 C LYS A 26 7.487 2.217 2.872 1.00 0.00 C ATOM 430 O LYS A 26 7.855 2.145 4.049 1.00 0.00 O ATOM 431 CB LYS A 26 5.591 3.861 3.312 1.00 0.00 C ATOM 432 CG LYS A 26 6.379 5.137 3.288 1.00 0.00 C ATOM 433 CD LYS A 26 6.551 5.877 1.970 1.00 0.00 C ATOM 434 CE LYS A 26 6.351 7.352 2.233 1.00 0.00 C ATOM 435 NZ LYS A 26 7.329 7.853 3.229 1.00 0.00 N ATOM 0 H LYS A 26 5.026 1.551 3.923 1.00 0.00 H new ATOM 0 HA LYS A 26 6.106 2.849 1.454 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.586 4.096 2.962 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.503 3.556 4.355 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.911 5.825 3.992 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.375 4.915 3.672 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.543 5.695 1.557 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.829 5.520 1.235 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.458 7.909 1.302 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.337 7.526 2.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.510 8.863 3.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.945 7.725 4.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.219 7.322 3.139 1.00 0.00 H new ATOM 449 N TRP A 27 8.333 1.934 1.833 1.00 0.00 N ATOM 450 CA TRP A 27 9.755 1.568 1.852 1.00 0.00 C ATOM 451 C TRP A 27 10.697 2.156 2.913 1.00 0.00 C ATOM 452 O TRP A 27 11.323 1.426 3.680 1.00 0.00 O ATOM 453 CB TRP A 27 10.256 1.933 0.423 1.00 0.00 C ATOM 454 CG TRP A 27 11.710 1.908 0.035 1.00 0.00 C ATOM 455 CD1 TRP A 27 12.439 2.906 -0.516 1.00 0.00 C ATOM 456 CD2 TRP A 27 12.566 0.773 0.154 1.00 0.00 C ATOM 457 NE1 TRP A 27 13.726 2.477 -0.727 1.00 0.00 N ATOM 458 CE2 TRP A 27 13.828 1.161 -0.329 1.00 0.00 C ATOM 459 CE3 TRP A 27 12.323 -0.500 0.626 1.00 0.00 C ATOM 460 CZ2 TRP A 27 14.892 0.263 -0.351 1.00 0.00 C ATOM 461 CZ3 TRP A 27 13.392 -1.407 0.635 1.00 0.00 C ATOM 462 CH2 TRP A 27 14.661 -1.038 0.141 1.00 0.00 C ATOM 0 H TRP A 27 7.985 1.964 0.875 1.00 0.00 H new ATOM 0 HA TRP A 27 9.795 0.518 2.142 1.00 0.00 H new ATOM 0 HB2 TRP A 27 9.740 1.265 -0.266 1.00 0.00 H new ATOM 0 HB3 TRP A 27 9.898 2.942 0.217 1.00 0.00 H new ATOM 0 HD1 TRP A 27 12.065 3.891 -0.754 1.00 0.00 H new ATOM 0 HE1 TRP A 27 14.483 3.040 -1.115 1.00 0.00 H new ATOM 0 HE3 TRP A 27 11.343 -0.788 0.977 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 15.860 0.553 -0.732 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 13.242 -2.403 1.026 1.00 0.00 H new ATOM 0 HH2 TRP A 27 15.464 -1.760 0.140 1.00 0.00 H new ATOM 473 N THR A 28 10.800 3.514 2.967 1.00 0.00 N ATOM 474 CA THR A 28 11.637 4.288 3.884 1.00 0.00 C ATOM 475 C THR A 28 11.035 4.457 5.276 1.00 0.00 C ATOM 476 O THR A 28 11.698 4.962 6.176 1.00 0.00 O ATOM 477 CB THR A 28 12.055 5.660 3.321 1.00 0.00 C ATOM 478 OG1 THR A 28 11.006 6.270 2.573 1.00 0.00 O ATOM 479 CG2 THR A 28 13.235 5.447 2.361 1.00 0.00 C ATOM 0 H THR A 28 10.269 4.113 2.335 1.00 0.00 H new ATOM 0 HA THR A 28 12.535 3.678 3.987 1.00 0.00 H new ATOM 0 HB THR A 28 12.311 6.305 4.162 1.00 0.00 H new ATOM 0 HG1 THR A 28 11.308 7.138 2.234 1.00 0.00 H new ATOM 0 HG21 THR A 28 13.548 6.407 1.950 1.00 0.00 H new ATOM 0 HG22 THR A 28 14.067 4.995 2.902 1.00 0.00 H new ATOM 0 HG23 THR A 28 12.929 4.787 1.549 1.00 0.00 H new ATOM 487 N ALA A 29 9.769 4.003 5.500 1.00 0.00 N ATOM 488 CA ALA A 29 9.112 3.981 6.807 1.00 0.00 C ATOM 489 C ALA A 29 9.291 2.613 7.456 1.00 0.00 C ATOM 490 O ALA A 29 9.494 2.507 8.666 1.00 0.00 O ATOM 491 CB ALA A 29 7.597 4.317 6.706 1.00 0.00 C ATOM 0 H ALA A 29 9.179 3.639 4.752 1.00 0.00 H new ATOM 0 HA ALA A 29 9.582 4.749 7.421 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.151 4.289 7.700 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.473 5.313 6.281 1.00 0.00 H new ATOM 0 HB3 ALA A 29 7.104 3.585 6.066 1.00 0.00 H new ATOM 497 N LYS A 30 9.189 1.533 6.614 1.00 0.00 N ATOM 498 CA LYS A 30 9.331 0.105 6.937 1.00 0.00 C ATOM 499 C LYS A 30 8.078 -0.465 7.606 1.00 0.00 C ATOM 500 O LYS A 30 8.073 -1.514 8.243 1.00 0.00 O ATOM 501 CB LYS A 30 10.649 -0.216 7.692 1.00 0.00 C ATOM 502 CG LYS A 30 11.125 -1.677 7.657 1.00 0.00 C ATOM 503 CD LYS A 30 11.304 -2.275 6.249 1.00 0.00 C ATOM 504 CE LYS A 30 12.363 -3.384 6.185 1.00 0.00 C ATOM 505 NZ LYS A 30 13.724 -2.808 6.336 1.00 0.00 N ATOM 0 H LYS A 30 8.990 1.668 5.623 1.00 0.00 H new ATOM 0 HA LYS A 30 9.420 -0.423 5.988 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.440 0.410 7.278 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.524 0.077 8.735 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.075 -1.746 8.187 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.409 -2.289 8.206 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.349 -2.675 5.909 1.00 0.00 H new ATOM 0 HD3 LYS A 30 11.580 -1.479 5.557 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.181 -4.115 6.972 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.288 -3.913 5.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 14.433 -3.510 6.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 13.810 -1.959 5.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 13.884 -2.551 7.331 1.00 0.00 H new ATOM 519 N LYS A 31 6.964 0.287 7.441 1.00 0.00 N ATOM 520 CA LYS A 31 5.647 0.084 8.010 1.00 0.00 C ATOM 521 C LYS A 31 4.564 0.350 6.968 1.00 0.00 C ATOM 522 O LYS A 31 4.812 0.931 5.909 1.00 0.00 O ATOM 523 CB LYS A 31 5.435 1.086 9.192 1.00 0.00 C ATOM 524 CG LYS A 31 6.302 0.821 10.431 1.00 0.00 C ATOM 525 CD LYS A 31 6.014 1.808 11.569 1.00 0.00 C ATOM 526 CE LYS A 31 6.532 3.232 11.315 1.00 0.00 C ATOM 527 NZ LYS A 31 6.229 4.100 12.474 1.00 0.00 N ATOM 0 H LYS A 31 6.986 1.119 6.852 1.00 0.00 H new ATOM 0 HA LYS A 31 5.578 -0.948 8.355 1.00 0.00 H new ATOM 0 HB2 LYS A 31 5.639 2.095 8.834 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.386 1.058 9.488 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.127 -0.196 10.783 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.354 0.886 10.155 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.938 1.849 11.735 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.464 1.428 12.486 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.608 3.210 11.139 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.071 3.640 10.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.584 5.060 12.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.200 4.134 12.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.690 3.717 13.324 1.00 0.00 H new ATOM 541 N CYS A 32 3.309 -0.067 7.305 1.00 0.00 N ATOM 542 CA CYS A 32 2.057 0.041 6.552 1.00 0.00 C ATOM 543 C CYS A 32 1.294 1.297 6.929 1.00 0.00 C ATOM 544 O CYS A 32 0.907 1.450 8.084 1.00 0.00 O ATOM 545 CB CYS A 32 1.124 -1.149 6.949 1.00 0.00 C ATOM 546 SG CYS A 32 1.923 -2.642 6.414 1.00 0.00 S ATOM 0 H CYS A 32 3.151 -0.530 8.200 1.00 0.00 H new ATOM 0 HA CYS A 32 2.312 0.048 5.492 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.959 -1.166 8.026 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.146 -1.045 6.478 1.00 0.00 H new ATOM 551 N LEU A 33 1.024 2.236 5.998 1.00 0.00 N ATOM 552 CA LEU A 33 0.299 3.468 6.285 1.00 0.00 C ATOM 553 C LEU A 33 -1.081 3.426 5.617 1.00 0.00 C ATOM 554 O LEU A 33 -1.182 2.939 4.489 1.00 0.00 O ATOM 555 CB LEU A 33 1.090 4.725 5.832 1.00 0.00 C ATOM 556 CG LEU A 33 2.543 4.797 6.362 1.00 0.00 C ATOM 557 CD1 LEU A 33 3.252 6.035 5.810 1.00 0.00 C ATOM 558 CD2 LEU A 33 2.607 4.803 7.899 1.00 0.00 C ATOM 0 H LEU A 33 1.310 2.149 5.023 1.00 0.00 H new ATOM 0 HA LEU A 33 0.174 3.541 7.365 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.113 4.751 4.743 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.553 5.614 6.161 1.00 0.00 H new ATOM 0 HG LEU A 33 3.051 3.898 6.015 1.00 0.00 H new ATOM 0 HD11 LEU A 33 4.272 6.071 6.192 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.274 5.987 4.721 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.716 6.931 6.123 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.648 4.854 8.220 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.066 5.668 8.282 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.153 3.891 8.286 1.00 0.00 H new ATOM 570 N PRO A 34 -2.180 3.881 6.238 1.00 0.00 N ATOM 571 CA PRO A 34 -3.523 3.846 5.661 1.00 0.00 C ATOM 572 C PRO A 34 -3.821 5.083 4.829 1.00 0.00 C ATOM 573 O PRO A 34 -4.113 6.148 5.360 1.00 0.00 O ATOM 574 CB PRO A 34 -4.364 3.703 6.940 1.00 0.00 C ATOM 575 CG PRO A 34 -3.660 4.569 7.994 1.00 0.00 C ATOM 576 CD PRO A 34 -2.182 4.368 7.619 1.00 0.00 C ATOM 0 HA PRO A 34 -3.710 3.053 4.937 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -5.388 4.040 6.776 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.418 2.662 7.260 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -3.960 5.615 7.932 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -3.875 4.235 9.009 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.627 5.302 7.704 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.704 3.651 8.286 1.00 0.00 H new ATOM 584 N PHE A 35 -3.801 4.951 3.477 1.00 0.00 N ATOM 585 CA PHE A 35 -4.202 6.037 2.571 1.00 0.00 C ATOM 586 C PHE A 35 -5.650 5.759 2.141 1.00 0.00 C ATOM 587 O PHE A 35 -6.247 4.773 2.567 1.00 0.00 O ATOM 588 CB PHE A 35 -3.169 6.317 1.416 1.00 0.00 C ATOM 589 CG PHE A 35 -3.340 5.550 0.121 1.00 0.00 C ATOM 590 CD1 PHE A 35 -3.234 4.151 0.092 1.00 0.00 C ATOM 591 CD2 PHE A 35 -3.751 6.219 -1.056 1.00 0.00 C ATOM 592 CE1 PHE A 35 -3.600 3.431 -1.042 1.00 0.00 C ATOM 593 CE2 PHE A 35 -4.111 5.481 -2.198 1.00 0.00 C ATOM 594 CZ PHE A 35 -4.079 4.083 -2.176 1.00 0.00 C ATOM 0 H PHE A 35 -3.510 4.098 2.999 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.184 6.998 3.085 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.205 7.381 1.183 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -2.171 6.109 1.800 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -2.864 3.626 0.960 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -3.788 7.298 -1.078 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -3.512 2.355 -1.043 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -4.414 5.997 -3.097 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.422 3.515 -3.028 1.00 0.00 H new ATOM 604 N LEU A 36 -6.269 6.577 1.270 1.00 0.00 N ATOM 605 CA LEU A 36 -7.604 6.352 0.743 1.00 0.00 C ATOM 606 C LEU A 36 -7.441 6.214 -0.749 1.00 0.00 C ATOM 607 O LEU A 36 -6.605 6.881 -1.330 1.00 0.00 O ATOM 608 CB LEU A 36 -8.612 7.509 1.043 1.00 0.00 C ATOM 609 CG LEU A 36 -9.097 7.561 2.500 1.00 0.00 C ATOM 610 CD1 LEU A 36 -8.128 8.205 3.466 1.00 0.00 C ATOM 611 CD2 LEU A 36 -10.481 8.196 2.677 1.00 0.00 C ATOM 0 H LEU A 36 -5.835 7.428 0.913 1.00 0.00 H new ATOM 0 HA LEU A 36 -8.025 5.468 1.222 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -8.140 8.460 0.795 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -9.476 7.401 0.388 1.00 0.00 H new ATOM 0 HG LEU A 36 -9.167 6.503 2.754 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -8.555 8.197 4.469 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -7.191 7.649 3.466 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -7.939 9.234 3.160 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -10.750 8.194 3.733 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -10.460 9.222 2.309 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -11.219 7.624 2.114 1.00 0.00 H new ATOM 623 N PHE A 37 -8.234 5.362 -1.416 1.00 0.00 N ATOM 624 CA PHE A 37 -8.244 5.134 -2.871 1.00 0.00 C ATOM 625 C PHE A 37 -9.506 5.770 -3.502 1.00 0.00 C ATOM 626 O PHE A 37 -10.588 5.650 -2.928 1.00 0.00 O ATOM 627 CB PHE A 37 -8.139 3.576 -3.061 1.00 0.00 C ATOM 628 CG PHE A 37 -8.542 2.966 -4.394 1.00 0.00 C ATOM 629 CD1 PHE A 37 -7.724 2.956 -5.552 1.00 0.00 C ATOM 630 CD2 PHE A 37 -9.796 2.331 -4.455 1.00 0.00 C ATOM 631 CE1 PHE A 37 -8.125 2.244 -6.692 1.00 0.00 C ATOM 632 CE2 PHE A 37 -10.216 1.655 -5.601 1.00 0.00 C ATOM 633 CZ PHE A 37 -9.359 1.575 -6.708 1.00 0.00 C ATOM 0 H PHE A 37 -8.921 4.784 -0.932 1.00 0.00 H new ATOM 0 HA PHE A 37 -7.411 5.611 -3.387 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -7.105 3.290 -2.868 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -8.749 3.109 -2.288 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -6.790 3.498 -5.556 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -10.448 2.368 -3.595 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -7.483 2.210 -7.560 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -11.193 1.197 -5.635 1.00 0.00 H new ATOM 0 HZ PHE A 37 -9.649 0.998 -7.574 1.00 0.00 H new ATOM 643 N SER A 38 -9.418 6.444 -4.698 1.00 0.00 N ATOM 644 CA SER A 38 -10.571 7.046 -5.394 1.00 0.00 C ATOM 645 C SER A 38 -11.267 6.174 -6.441 1.00 0.00 C ATOM 646 O SER A 38 -12.249 6.622 -7.033 1.00 0.00 O ATOM 647 CB SER A 38 -10.234 8.370 -6.149 1.00 0.00 C ATOM 648 OG SER A 38 -9.376 9.200 -5.378 1.00 0.00 O ATOM 0 H SER A 38 -8.536 6.575 -5.193 1.00 0.00 H new ATOM 0 HA SER A 38 -11.234 7.205 -4.543 1.00 0.00 H new ATOM 0 HB2 SER A 38 -9.758 8.137 -7.102 1.00 0.00 H new ATOM 0 HB3 SER A 38 -11.155 8.907 -6.376 1.00 0.00 H new ATOM 0 HG SER A 38 -8.452 8.886 -5.465 1.00 0.00 H new ATOM 654 N GLY A 39 -10.756 4.951 -6.773 1.00 0.00 N ATOM 655 CA GLY A 39 -11.318 4.076 -7.815 1.00 0.00 C ATOM 656 C GLY A 39 -10.527 4.000 -9.108 1.00 0.00 C ATOM 657 O GLY A 39 -10.101 2.931 -9.536 1.00 0.00 O ATOM 0 H GLY A 39 -9.936 4.554 -6.314 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.410 3.069 -7.407 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -12.326 4.419 -8.047 1.00 0.00 H new ATOM 661 N CYS A 40 -10.314 5.164 -9.766 1.00 0.00 N ATOM 662 CA CYS A 40 -9.591 5.362 -11.019 1.00 0.00 C ATOM 663 C CYS A 40 -8.404 6.221 -10.635 1.00 0.00 C ATOM 664 O CYS A 40 -8.590 7.169 -9.873 1.00 0.00 O ATOM 665 CB CYS A 40 -10.449 6.124 -12.093 1.00 0.00 C ATOM 666 SG CYS A 40 -12.214 5.651 -12.067 1.00 0.00 S ATOM 0 H CYS A 40 -10.674 6.045 -9.399 1.00 0.00 H new ATOM 0 HA CYS A 40 -9.322 4.405 -11.466 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -10.364 7.197 -11.923 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -10.040 5.925 -13.084 1.00 0.00 H new ATOM 0 HG CYS A 40 -12.856 6.321 -12.977 1.00 0.00 H new ATOM 671 N GLY A 41 -7.156 5.923 -11.092 1.00 0.00 N ATOM 672 CA GLY A 41 -5.985 6.701 -10.612 1.00 0.00 C ATOM 673 C GLY A 41 -5.041 5.871 -9.779 1.00 0.00 C ATOM 674 O GLY A 41 -3.908 6.265 -9.510 1.00 0.00 O ATOM 0 H GLY A 41 -6.942 5.184 -11.762 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -5.447 7.107 -11.469 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -6.333 7.549 -10.023 1.00 0.00 H new ATOM 678 N GLY A 42 -5.480 4.640 -9.400 1.00 0.00 N ATOM 679 CA GLY A 42 -4.664 3.587 -8.802 1.00 0.00 C ATOM 680 C GLY A 42 -4.020 2.739 -9.890 1.00 0.00 C ATOM 681 O GLY A 42 -4.703 2.245 -10.782 1.00 0.00 O ATOM 0 H GLY A 42 -6.454 4.359 -9.514 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -3.893 4.029 -8.171 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.281 2.959 -8.159 1.00 0.00 H new ATOM 685 N ASN A 43 -2.676 2.578 -9.833 1.00 0.00 N ATOM 686 CA ASN A 43 -1.834 1.823 -10.761 1.00 0.00 C ATOM 687 C ASN A 43 -1.654 0.324 -10.421 1.00 0.00 C ATOM 688 O ASN A 43 -2.310 -0.516 -11.020 1.00 0.00 O ATOM 689 CB ASN A 43 -0.492 2.588 -11.019 1.00 0.00 C ATOM 690 CG ASN A 43 0.284 2.915 -9.749 1.00 0.00 C ATOM 691 OD1 ASN A 43 -0.011 2.433 -8.662 1.00 0.00 O ATOM 692 ND2 ASN A 43 1.329 3.753 -9.826 1.00 0.00 N ATOM 0 H ASN A 43 -2.127 3.003 -9.086 1.00 0.00 H new ATOM 0 HA ASN A 43 -2.378 1.774 -11.704 1.00 0.00 H new ATOM 0 HB2 ASN A 43 0.138 1.986 -11.674 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -0.709 3.515 -11.550 1.00 0.00 H new ATOM 0 HD21 ASN A 43 1.864 3.980 -8.988 1.00 0.00 H new ATOM 0 HD22 ASN A 43 1.589 4.163 -10.723 1.00 0.00 H new ATOM 699 N ALA A 44 -0.783 -0.062 -9.447 1.00 0.00 N ATOM 700 CA ALA A 44 -0.516 -1.467 -9.144 1.00 0.00 C ATOM 701 C ALA A 44 -0.443 -1.872 -7.667 1.00 0.00 C ATOM 702 O ALA A 44 -0.669 -3.034 -7.357 1.00 0.00 O ATOM 703 CB ALA A 44 0.806 -1.904 -9.860 1.00 0.00 C ATOM 0 H ALA A 44 -0.261 0.594 -8.866 1.00 0.00 H new ATOM 0 HA ALA A 44 -1.399 -1.987 -9.516 1.00 0.00 H new ATOM 0 HB1 ALA A 44 1.011 -2.951 -9.638 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.696 -1.776 -10.937 1.00 0.00 H new ATOM 0 HB3 ALA A 44 1.633 -1.289 -9.504 1.00 0.00 H new ATOM 709 N ASN A 45 -0.077 -0.980 -6.713 1.00 0.00 N ATOM 710 CA ASN A 45 0.208 -1.331 -5.312 1.00 0.00 C ATOM 711 C ASN A 45 -0.804 -0.878 -4.229 1.00 0.00 C ATOM 712 O ASN A 45 -0.470 0.058 -3.508 1.00 0.00 O ATOM 713 CB ASN A 45 1.589 -0.647 -4.966 1.00 0.00 C ATOM 714 CG ASN A 45 2.246 -0.988 -3.620 1.00 0.00 C ATOM 715 OD1 ASN A 45 2.465 -2.153 -3.319 1.00 0.00 O ATOM 716 ND2 ASN A 45 2.650 0.084 -2.884 1.00 0.00 N ATOM 0 H ASN A 45 0.028 0.016 -6.905 1.00 0.00 H new ATOM 0 HA ASN A 45 0.177 -2.420 -5.274 1.00 0.00 H new ATOM 0 HB2 ASN A 45 2.295 -0.902 -5.756 1.00 0.00 H new ATOM 0 HB3 ASN A 45 1.445 0.433 -5.003 1.00 0.00 H new ATOM 0 HD21 ASN A 45 3.172 -0.059 -2.019 1.00 0.00 H new ATOM 0 HD22 ASN A 45 2.431 1.030 -3.197 1.00 0.00 H new ATOM 723 N ARG A 46 -1.989 -1.511 -3.981 1.00 0.00 N ATOM 724 CA ARG A 46 -2.771 -1.186 -2.771 1.00 0.00 C ATOM 725 C ARG A 46 -3.520 -2.398 -2.209 1.00 0.00 C ATOM 726 O ARG A 46 -3.882 -3.328 -2.926 1.00 0.00 O ATOM 727 CB ARG A 46 -3.561 0.167 -2.748 1.00 0.00 C ATOM 728 CG ARG A 46 -4.875 0.307 -3.553 1.00 0.00 C ATOM 729 CD ARG A 46 -4.734 0.237 -5.077 1.00 0.00 C ATOM 730 NE ARG A 46 -3.772 1.311 -5.548 1.00 0.00 N ATOM 731 CZ ARG A 46 -3.038 1.226 -6.653 1.00 0.00 C ATOM 732 NH1 ARG A 46 -3.305 0.351 -7.603 1.00 0.00 N ATOM 733 NH2 ARG A 46 -2.004 2.045 -6.827 1.00 0.00 N ATOM 0 H ARG A 46 -2.403 -2.222 -4.584 1.00 0.00 H new ATOM 0 HA ARG A 46 -1.999 -0.940 -2.042 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -3.793 0.390 -1.707 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -2.882 0.945 -3.097 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -5.560 -0.479 -3.234 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.338 1.259 -3.293 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.371 -0.747 -5.374 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -5.707 0.373 -5.549 1.00 0.00 H new ATOM 0 HE ARG A 46 -3.682 2.153 -4.980 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -4.095 -0.286 -7.502 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -2.722 0.312 -8.439 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -1.776 2.737 -6.113 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -1.440 1.981 -7.674 1.00 0.00 H new ATOM 747 N PHE A 47 -3.679 -2.418 -0.850 1.00 0.00 N ATOM 748 CA PHE A 47 -4.132 -3.529 -0.030 1.00 0.00 C ATOM 749 C PHE A 47 -5.542 -3.314 0.514 1.00 0.00 C ATOM 750 O PHE A 47 -5.885 -2.209 0.935 1.00 0.00 O ATOM 751 CB PHE A 47 -3.079 -3.722 1.134 1.00 0.00 C ATOM 752 CG PHE A 47 -1.645 -3.668 0.595 1.00 0.00 C ATOM 753 CD1 PHE A 47 -1.233 -4.336 -0.591 1.00 0.00 C ATOM 754 CD2 PHE A 47 -0.684 -2.865 1.243 1.00 0.00 C ATOM 755 CE1 PHE A 47 0.047 -4.134 -1.138 1.00 0.00 C ATOM 756 CE2 PHE A 47 0.613 -2.737 0.730 1.00 0.00 C ATOM 757 CZ PHE A 47 0.981 -3.346 -0.467 1.00 0.00 C ATOM 0 H PHE A 47 -3.474 -1.593 -0.286 1.00 0.00 H new ATOM 0 HA PHE A 47 -4.194 -4.431 -0.638 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -3.218 -2.946 1.886 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -3.249 -4.679 1.628 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -1.917 -5.012 -1.082 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -0.952 -2.341 2.148 1.00 0.00 H new ATOM 0 HE1 PHE A 47 0.307 -4.591 -2.081 1.00 0.00 H new ATOM 0 HE2 PHE A 47 1.342 -2.154 1.274 1.00 0.00 H new ATOM 0 HZ PHE A 47 1.974 -3.210 -0.869 1.00 0.00 H new ATOM 767 N GLN A 48 -6.391 -4.394 0.519 1.00 0.00 N ATOM 768 CA GLN A 48 -7.783 -4.404 0.988 1.00 0.00 C ATOM 769 C GLN A 48 -7.964 -4.550 2.499 1.00 0.00 C ATOM 770 O GLN A 48 -8.976 -4.137 3.059 1.00 0.00 O ATOM 771 CB GLN A 48 -8.659 -5.418 0.155 1.00 0.00 C ATOM 772 CG GLN A 48 -8.850 -6.894 0.629 1.00 0.00 C ATOM 773 CD GLN A 48 -7.562 -7.638 0.952 1.00 0.00 C ATOM 774 OE1 GLN A 48 -7.263 -7.899 2.110 1.00 0.00 O ATOM 775 NE2 GLN A 48 -6.730 -8.030 -0.026 1.00 0.00 N ATOM 0 H GLN A 48 -6.093 -5.308 0.179 1.00 0.00 H new ATOM 0 HA GLN A 48 -8.159 -3.400 0.794 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -9.653 -4.981 0.064 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -8.235 -5.457 -0.848 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -9.485 -6.896 1.515 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -9.384 -7.443 -0.147 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -6.955 -7.825 -1.000 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -5.873 -8.532 0.205 1.00 0.00 H new ATOM 784 N THR A 49 -6.965 -5.151 3.199 1.00 0.00 N ATOM 785 CA THR A 49 -6.912 -5.322 4.648 1.00 0.00 C ATOM 786 C THR A 49 -5.470 -5.049 5.039 1.00 0.00 C ATOM 787 O THR A 49 -4.581 -5.091 4.185 1.00 0.00 O ATOM 788 CB THR A 49 -7.350 -6.708 5.175 1.00 0.00 C ATOM 789 OG1 THR A 49 -6.621 -7.801 4.617 1.00 0.00 O ATOM 790 CG2 THR A 49 -8.835 -6.923 4.850 1.00 0.00 C ATOM 0 H THR A 49 -6.146 -5.541 2.734 1.00 0.00 H new ATOM 0 HA THR A 49 -7.631 -4.638 5.098 1.00 0.00 H new ATOM 0 HB THR A 49 -7.153 -6.697 6.247 1.00 0.00 H new ATOM 0 HG1 THR A 49 -6.999 -8.035 3.744 1.00 0.00 H new ATOM 0 HG21 THR A 49 -9.151 -7.899 5.219 1.00 0.00 H new ATOM 0 HG22 THR A 49 -9.429 -6.145 5.329 1.00 0.00 H new ATOM 0 HG23 THR A 49 -8.981 -6.878 3.771 1.00 0.00 H new ATOM 798 N ILE A 50 -5.184 -4.808 6.354 1.00 0.00 N ATOM 799 CA ILE A 50 -3.860 -4.535 6.932 1.00 0.00 C ATOM 800 C ILE A 50 -2.836 -5.676 6.849 1.00 0.00 C ATOM 801 O ILE A 50 -1.628 -5.451 6.891 1.00 0.00 O ATOM 802 CB ILE A 50 -4.014 -4.007 8.366 1.00 0.00 C ATOM 803 CG1 ILE A 50 -2.762 -3.243 8.880 1.00 0.00 C ATOM 804 CG2 ILE A 50 -4.505 -5.113 9.340 1.00 0.00 C ATOM 805 CD1 ILE A 50 -3.016 -2.448 10.166 1.00 0.00 C ATOM 0 H ILE A 50 -5.918 -4.802 7.063 1.00 0.00 H new ATOM 0 HA ILE A 50 -3.422 -3.768 6.294 1.00 0.00 H new ATOM 0 HB ILE A 50 -4.801 -3.254 8.334 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -1.958 -3.957 9.057 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -2.418 -2.561 8.103 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -4.601 -4.698 10.343 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -5.474 -5.486 9.008 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -3.786 -5.932 9.353 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -2.100 -1.940 10.467 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -3.798 -1.710 9.989 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -3.331 -3.128 10.958 1.00 0.00 H new ATOM 817 N GLY A 51 -3.318 -6.942 6.684 1.00 0.00 N ATOM 818 CA GLY A 51 -2.516 -8.163 6.582 1.00 0.00 C ATOM 819 C GLY A 51 -1.999 -8.462 5.195 1.00 0.00 C ATOM 820 O GLY A 51 -1.077 -9.251 5.031 1.00 0.00 O ATOM 0 H GLY A 51 -4.318 -7.129 6.618 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -1.668 -8.083 7.262 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -3.118 -9.006 6.921 1.00 0.00 H new ATOM 824 N GLU A 52 -2.526 -7.772 4.140 1.00 0.00 N ATOM 825 CA GLU A 52 -2.045 -7.874 2.760 1.00 0.00 C ATOM 826 C GLU A 52 -0.815 -6.965 2.516 1.00 0.00 C ATOM 827 O GLU A 52 -0.073 -7.099 1.544 1.00 0.00 O ATOM 828 CB GLU A 52 -3.241 -7.585 1.807 1.00 0.00 C ATOM 829 CG GLU A 52 -3.008 -7.745 0.278 1.00 0.00 C ATOM 830 CD GLU A 52 -2.870 -9.226 -0.080 1.00 0.00 C ATOM 831 OE1 GLU A 52 -3.930 -9.907 -0.002 1.00 0.00 O ATOM 832 OE2 GLU A 52 -1.738 -9.687 -0.395 1.00 0.00 O ATOM 0 H GLU A 52 -3.307 -7.125 4.244 1.00 0.00 H new ATOM 0 HA GLU A 52 -1.683 -8.881 2.554 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -4.062 -8.244 2.091 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -3.575 -6.563 1.989 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -3.840 -7.306 -0.273 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -2.109 -7.206 -0.019 1.00 0.00 H new ATOM 839 N CYS A 53 -0.539 -6.042 3.478 1.00 0.00 N ATOM 840 CA CYS A 53 0.572 -5.099 3.514 1.00 0.00 C ATOM 841 C CYS A 53 1.918 -5.777 3.820 1.00 0.00 C ATOM 842 O CYS A 53 2.918 -5.628 3.129 1.00 0.00 O ATOM 843 CB CYS A 53 0.194 -4.028 4.577 1.00 0.00 C ATOM 844 SG CYS A 53 1.230 -2.573 4.526 1.00 0.00 S ATOM 0 H CYS A 53 -1.139 -5.945 4.297 1.00 0.00 H new ATOM 0 HA CYS A 53 0.720 -4.643 2.535 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -0.844 -3.730 4.428 1.00 0.00 H new ATOM 0 HB3 CYS A 53 0.258 -4.475 5.569 1.00 0.00 H new ATOM 849 N ARG A 54 1.872 -6.615 4.872 1.00 0.00 N ATOM 850 CA ARG A 54 2.843 -7.544 5.443 1.00 0.00 C ATOM 851 C ARG A 54 3.102 -8.762 4.551 1.00 0.00 C ATOM 852 O ARG A 54 4.225 -9.273 4.474 1.00 0.00 O ATOM 853 CB ARG A 54 2.221 -8.020 6.759 1.00 0.00 C ATOM 854 CG ARG A 54 2.301 -6.964 7.870 1.00 0.00 C ATOM 855 CD ARG A 54 1.078 -7.008 8.759 1.00 0.00 C ATOM 856 NE ARG A 54 0.838 -8.448 9.145 1.00 0.00 N ATOM 857 CZ ARG A 54 0.179 -8.851 10.224 1.00 0.00 C ATOM 858 NH1 ARG A 54 -0.605 -8.076 10.946 1.00 0.00 N ATOM 859 NH2 ARG A 54 0.355 -10.121 10.561 1.00 0.00 N ATOM 0 H ARG A 54 1.012 -6.653 5.420 1.00 0.00 H new ATOM 0 HA ARG A 54 3.804 -7.044 5.565 1.00 0.00 H new ATOM 0 HB2 ARG A 54 1.177 -8.283 6.588 1.00 0.00 H new ATOM 0 HB3 ARG A 54 2.728 -8.927 7.088 1.00 0.00 H new ATOM 0 HG2 ARG A 54 3.196 -7.131 8.470 1.00 0.00 H new ATOM 0 HG3 ARG A 54 2.395 -5.973 7.426 1.00 0.00 H new ATOM 0 HD2 ARG A 54 1.230 -6.395 9.647 1.00 0.00 H new ATOM 0 HD3 ARG A 54 0.211 -6.603 8.236 1.00 0.00 H new ATOM 0 HE ARG A 54 1.212 -9.168 8.527 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -0.735 -7.098 10.686 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -1.082 -8.454 11.765 1.00 0.00 H new ATOM 0 HH21 ARG A 54 0.965 -10.717 10.002 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -0.120 -10.502 11.379 1.00 0.00 H new ATOM 873 N LYS A 55 2.039 -9.211 3.815 1.00 0.00 N ATOM 874 CA LYS A 55 2.034 -10.334 2.875 1.00 0.00 C ATOM 875 C LYS A 55 2.834 -10.057 1.600 1.00 0.00 C ATOM 876 O LYS A 55 3.539 -10.937 1.115 1.00 0.00 O ATOM 877 CB LYS A 55 0.569 -10.736 2.504 1.00 0.00 C ATOM 878 CG LYS A 55 0.370 -12.140 1.902 1.00 0.00 C ATOM 879 CD LYS A 55 -1.094 -12.483 1.551 1.00 0.00 C ATOM 880 CE LYS A 55 -2.118 -12.259 2.679 1.00 0.00 C ATOM 881 NZ LYS A 55 -3.483 -12.596 2.210 1.00 0.00 N ATOM 0 H LYS A 55 1.125 -8.763 3.879 1.00 0.00 H new ATOM 0 HA LYS A 55 2.526 -11.161 3.388 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -0.043 -10.661 3.403 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.184 -10.003 1.795 1.00 0.00 H new ATOM 0 HG2 LYS A 55 0.976 -12.224 1.000 1.00 0.00 H new ATOM 0 HG3 LYS A 55 0.745 -12.881 2.608 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.392 -11.885 0.690 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -1.140 -13.528 1.245 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -1.860 -12.875 3.541 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -2.085 -11.220 3.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -4.163 -12.440 2.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -3.732 -11.991 1.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -3.513 -13.594 1.918 1.00 0.00 H new ATOM 895 N LYS A 56 2.792 -8.793 1.080 1.00 0.00 N ATOM 896 CA LYS A 56 3.608 -8.320 -0.039 1.00 0.00 C ATOM 897 C LYS A 56 4.963 -7.741 0.438 1.00 0.00 C ATOM 898 O LYS A 56 5.964 -7.825 -0.277 1.00 0.00 O ATOM 899 CB LYS A 56 2.796 -7.338 -0.979 1.00 0.00 C ATOM 900 CG LYS A 56 2.434 -7.983 -2.346 1.00 0.00 C ATOM 901 CD LYS A 56 1.614 -7.150 -3.376 1.00 0.00 C ATOM 902 CE LYS A 56 0.106 -7.160 -3.074 1.00 0.00 C ATOM 903 NZ LYS A 56 -0.453 -8.541 -3.160 1.00 0.00 N ATOM 0 H LYS A 56 2.170 -8.073 1.448 1.00 0.00 H new ATOM 0 HA LYS A 56 3.860 -9.183 -0.655 1.00 0.00 H new ATOM 0 HB2 LYS A 56 1.881 -7.030 -0.473 1.00 0.00 H new ATOM 0 HB3 LYS A 56 3.384 -6.436 -1.151 1.00 0.00 H new ATOM 0 HG2 LYS A 56 3.366 -8.279 -2.828 1.00 0.00 H new ATOM 0 HG3 LYS A 56 1.876 -8.897 -2.142 1.00 0.00 H new ATOM 0 HD2 LYS A 56 1.975 -6.121 -3.376 1.00 0.00 H new ATOM 0 HD3 LYS A 56 1.784 -7.547 -4.377 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -0.071 -6.755 -2.078 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -0.413 -6.510 -3.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.260 -8.549 -3.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 0.281 -9.192 -3.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -0.770 -8.847 -2.218 1.00 0.00 H new ATOM 917 N CYS A 57 5.037 -7.126 1.654 1.00 0.00 N ATOM 918 CA CYS A 57 6.236 -6.430 2.130 1.00 0.00 C ATOM 919 C CYS A 57 6.860 -6.750 3.485 1.00 0.00 C ATOM 920 O CYS A 57 7.778 -6.017 3.825 1.00 0.00 O ATOM 921 CB CYS A 57 5.980 -4.913 2.143 1.00 0.00 C ATOM 922 SG CYS A 57 6.034 -4.332 0.470 1.00 0.00 S ATOM 0 H CYS A 57 4.262 -7.108 2.317 1.00 0.00 H new ATOM 0 HA CYS A 57 6.961 -6.810 1.410 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.011 -4.694 2.591 1.00 0.00 H new ATOM 0 HB3 CYS A 57 6.732 -4.405 2.747 1.00 0.00 H new ATOM 927 N LEU A 58 6.530 -7.774 4.316 1.00 0.00 N ATOM 928 CA LEU A 58 7.407 -8.055 5.470 1.00 0.00 C ATOM 929 C LEU A 58 7.703 -9.526 5.716 1.00 0.00 C ATOM 930 O LEU A 58 8.771 -9.847 6.233 1.00 0.00 O ATOM 931 CB LEU A 58 6.988 -7.367 6.801 1.00 0.00 C ATOM 932 CG LEU A 58 7.545 -5.950 6.991 1.00 0.00 C ATOM 933 CD1 LEU A 58 7.025 -5.330 8.294 1.00 0.00 C ATOM 934 CD2 LEU A 58 9.085 -5.866 6.982 1.00 0.00 C ATOM 0 H LEU A 58 5.716 -8.381 4.216 1.00 0.00 H new ATOM 0 HA LEU A 58 8.337 -7.589 5.142 1.00 0.00 H new ATOM 0 HB2 LEU A 58 5.900 -7.324 6.846 1.00 0.00 H new ATOM 0 HB3 LEU A 58 7.317 -7.987 7.635 1.00 0.00 H new ATOM 0 HG LEU A 58 7.189 -5.391 6.126 1.00 0.00 H new ATOM 0 HD11 LEU A 58 7.433 -4.326 8.407 1.00 0.00 H new ATOM 0 HD12 LEU A 58 5.937 -5.278 8.263 1.00 0.00 H new ATOM 0 HD13 LEU A 58 7.335 -5.945 9.139 1.00 0.00 H new ATOM 0 HD21 LEU A 58 9.394 -4.830 7.122 1.00 0.00 H new ATOM 0 HD22 LEU A 58 9.487 -6.477 7.790 1.00 0.00 H new ATOM 0 HD23 LEU A 58 9.464 -6.231 6.027 1.00 0.00 H new ATOM 946 N GLY A 59 6.762 -10.459 5.415 1.00 0.00 N ATOM 947 CA GLY A 59 6.838 -11.879 5.804 1.00 0.00 C ATOM 948 C GLY A 59 6.272 -12.127 7.191 1.00 0.00 C ATOM 949 O GLY A 59 6.938 -12.663 8.074 1.00 0.00 O ATOM 0 H GLY A 59 5.919 -10.235 4.887 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.293 -12.482 5.078 1.00 0.00 H new ATOM 0 HA3 GLY A 59 7.877 -12.207 5.774 1.00 0.00 H new ATOM 953 N LYS A 60 5.018 -11.711 7.392 1.00 0.00 N ATOM 954 CA LYS A 60 4.291 -11.769 8.628 1.00 0.00 C ATOM 955 C LYS A 60 2.828 -11.574 8.187 1.00 0.00 C ATOM 956 O LYS A 60 1.941 -11.561 9.079 1.00 0.00 O ATOM 957 CB LYS A 60 4.683 -10.635 9.628 1.00 0.00 C ATOM 958 CG LYS A 60 5.117 -9.320 8.955 1.00 0.00 C ATOM 959 CD LYS A 60 5.137 -8.088 9.861 1.00 0.00 C ATOM 960 CE LYS A 60 6.141 -8.084 11.016 1.00 0.00 C ATOM 961 NZ LYS A 60 7.547 -8.305 10.579 1.00 0.00 N ATOM 962 OXT LYS A 60 2.582 -11.415 6.958 1.00 0.00 O ATOM 0 H LYS A 60 4.465 -11.302 6.639 1.00 0.00 H new ATOM 0 HA LYS A 60 4.491 -12.701 9.157 1.00 0.00 H new ATOM 0 HB2 LYS A 60 3.834 -10.433 10.281 1.00 0.00 H new ATOM 0 HB3 LYS A 60 5.495 -10.990 10.262 1.00 0.00 H new ATOM 0 HG2 LYS A 60 6.115 -9.458 8.538 1.00 0.00 H new ATOM 0 HG3 LYS A 60 4.447 -9.123 8.118 1.00 0.00 H new ATOM 0 HD2 LYS A 60 5.334 -7.215 9.239 1.00 0.00 H new ATOM 0 HD3 LYS A 60 4.139 -7.961 10.281 1.00 0.00 H new ATOM 0 HE2 LYS A 60 6.077 -7.130 11.540 1.00 0.00 H new ATOM 0 HE3 LYS A 60 5.864 -8.859 11.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 8.194 -7.816 11.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 7.756 -9.324 10.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 7.675 -7.930 9.617 1.00 0.00 H new