USER MOD reduce.3.24.130724 H: found=0, std=0, add=484, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 484 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 52 THR OG1 : rot 105:sc= 0.973 USER MOD Set 1.2: A 56 THR OG1 : rot 58:sc= 0.712 USER MOD Single : A 1 ALA N :NH3+ -177:sc= -0.0996 (180deg=-0.166) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 49:sc= 0.44 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 140:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.144 X(o=-0.14,f=-0.035) USER MOD Single : A 40 HIS : no HD1:sc= -0.123 X(o=-0.12,f=-0.25) USER MOD Single : A 42 HIS : no HE2:sc= 0.712 K(o=0.71,f=-2.9!) USER MOD Single : A 49 THR OG1 : rot 63:sc= -2.55! USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0.06) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= -0.512 K(o=-0.51,f=0) USER MOD Single : A 60 LYS NZ :NH3+ -166:sc= -0.378 (180deg=-1.02) USER MOD Single : A 67 HIS : no HD1:sc= -0.191 X(o=-0.19,f=-0.59) USER MOD Single : A 68 HIS : no HD1:sc= -0.124 X(o=-0.12,f=-0.0082) USER MOD Single : A 69 HIS : no HD1:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 70 HIS : no HD1:sc= -0.035 X(o=-0.035,f=-0.22) USER MOD Single : A 71 HIS : no HD1:sc= -0.0171 X(o=-0.017,f=-0.018) USER MOD Single : A 72 HIS : no HE2:sc= 0.199 K(o=0.2,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 21.379 -4.698 -2.591 1.00 0.00 N ATOM 2 CA ALA A 1 20.568 -3.880 -1.652 1.00 0.00 C ATOM 3 C ALA A 1 20.103 -2.585 -2.311 1.00 0.00 C ATOM 4 O ALA A 1 19.256 -1.873 -1.770 1.00 0.00 O ATOM 5 CB ALA A 1 21.365 -3.574 -0.393 1.00 0.00 C ATOM 0 H1 ALA A 1 21.639 -5.595 -2.134 1.00 0.00 H new ATOM 0 H2 ALA A 1 20.824 -4.894 -3.449 1.00 0.00 H new ATOM 0 H3 ALA A 1 22.242 -4.178 -2.848 1.00 0.00 H new ATOM 0 HA ALA A 1 19.684 -4.457 -1.379 1.00 0.00 H new ATOM 0 HB1 ALA A 1 20.758 -2.974 0.285 1.00 0.00 H new ATOM 0 HB2 ALA A 1 21.643 -4.507 0.097 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.266 -3.021 -0.658 1.00 0.00 H new ATOM 13 N MET A 2 20.661 -2.285 -3.480 1.00 0.00 N ATOM 14 CA MET A 2 20.300 -1.076 -4.211 1.00 0.00 C ATOM 15 C MET A 2 19.705 -1.421 -5.573 1.00 0.00 C ATOM 16 O MET A 2 19.787 -0.633 -6.516 1.00 0.00 O ATOM 17 CB MET A 2 21.522 -0.170 -4.384 1.00 0.00 C ATOM 18 CG MET A 2 22.675 -0.830 -5.124 1.00 0.00 C ATOM 19 SD MET A 2 23.755 0.367 -5.931 1.00 0.00 S ATOM 20 CE MET A 2 24.899 -0.721 -6.777 1.00 0.00 C ATOM 0 H MET A 2 21.364 -2.862 -3.941 1.00 0.00 H new ATOM 0 HA MET A 2 19.546 -0.543 -3.631 1.00 0.00 H new ATOM 0 HB2 MET A 2 21.223 0.729 -4.924 1.00 0.00 H new ATOM 0 HB3 MET A 2 21.868 0.149 -3.401 1.00 0.00 H new ATOM 0 HG2 MET A 2 23.259 -1.426 -4.422 1.00 0.00 H new ATOM 0 HG3 MET A 2 22.277 -1.517 -5.871 1.00 0.00 H new ATOM 0 HE1 MET A 2 25.631 -0.126 -7.323 1.00 0.00 H new ATOM 0 HE2 MET A 2 25.412 -1.347 -6.048 1.00 0.00 H new ATOM 0 HE3 MET A 2 24.351 -1.353 -7.476 1.00 0.00 H new ATOM 30 N ASP A 3 19.105 -2.604 -5.667 1.00 0.00 N ATOM 31 CA ASP A 3 18.493 -3.056 -6.911 1.00 0.00 C ATOM 32 C ASP A 3 17.228 -2.260 -7.213 1.00 0.00 C ATOM 33 O ASP A 3 16.986 -1.871 -8.356 1.00 0.00 O ATOM 34 CB ASP A 3 18.165 -4.549 -6.827 1.00 0.00 C ATOM 35 CG ASP A 3 18.019 -5.189 -8.194 1.00 0.00 C ATOM 36 OD1 ASP A 3 18.651 -4.697 -9.153 1.00 0.00 O ATOM 37 OD2 ASP A 3 17.273 -6.185 -8.306 1.00 0.00 O ATOM 0 H ASP A 3 19.030 -3.267 -4.896 1.00 0.00 H new ATOM 0 HA ASP A 3 19.205 -2.893 -7.720 1.00 0.00 H new ATOM 0 HB2 ASP A 3 18.952 -5.060 -6.272 1.00 0.00 H new ATOM 0 HB3 ASP A 3 17.240 -4.684 -6.266 1.00 0.00 H new ATOM 42 N VAL A 4 16.425 -2.019 -6.180 1.00 0.00 N ATOM 43 CA VAL A 4 15.185 -1.266 -6.335 1.00 0.00 C ATOM 44 C VAL A 4 15.134 -0.086 -5.368 1.00 0.00 C ATOM 45 O VAL A 4 15.599 -0.182 -4.232 1.00 0.00 O ATOM 46 CB VAL A 4 13.948 -2.157 -6.103 1.00 0.00 C ATOM 47 CG1 VAL A 4 12.687 -1.455 -6.583 1.00 0.00 C ATOM 48 CG2 VAL A 4 14.116 -3.500 -6.799 1.00 0.00 C ATOM 0 H VAL A 4 16.611 -2.334 -5.228 1.00 0.00 H new ATOM 0 HA VAL A 4 15.169 -0.896 -7.360 1.00 0.00 H new ATOM 0 HB VAL A 4 13.851 -2.339 -5.033 1.00 0.00 H new ATOM 0 HG11 VAL A 4 11.824 -2.099 -6.411 1.00 0.00 H new ATOM 0 HG12 VAL A 4 12.559 -0.522 -6.034 1.00 0.00 H new ATOM 0 HG13 VAL A 4 12.773 -1.240 -7.648 1.00 0.00 H new ATOM 0 HG21 VAL A 4 13.233 -4.114 -6.623 1.00 0.00 H new ATOM 0 HG22 VAL A 4 14.240 -3.342 -7.870 1.00 0.00 H new ATOM 0 HG23 VAL A 4 14.995 -4.008 -6.403 1.00 0.00 H new ATOM 58 N LYS A 5 14.566 1.025 -5.829 1.00 0.00 N ATOM 59 CA LYS A 5 14.452 2.226 -5.009 1.00 0.00 C ATOM 60 C LYS A 5 13.178 2.993 -5.348 1.00 0.00 C ATOM 61 O LYS A 5 12.780 3.070 -6.510 1.00 0.00 O ATOM 62 CB LYS A 5 15.671 3.130 -5.215 1.00 0.00 C ATOM 63 CG LYS A 5 16.700 3.034 -4.100 1.00 0.00 C ATOM 64 CD LYS A 5 17.977 3.779 -4.457 1.00 0.00 C ATOM 65 CE LYS A 5 18.611 4.420 -3.233 1.00 0.00 C ATOM 66 NZ LYS A 5 19.774 3.636 -2.734 1.00 0.00 N ATOM 0 H LYS A 5 14.177 1.118 -6.767 1.00 0.00 H new ATOM 0 HA LYS A 5 14.408 1.919 -3.964 1.00 0.00 H new ATOM 0 HB2 LYS A 5 16.148 2.872 -6.160 1.00 0.00 H new ATOM 0 HB3 LYS A 5 15.335 4.164 -5.299 1.00 0.00 H new ATOM 0 HG2 LYS A 5 16.282 3.445 -3.181 1.00 0.00 H new ATOM 0 HG3 LYS A 5 16.931 1.987 -3.905 1.00 0.00 H new ATOM 0 HD2 LYS A 5 18.685 3.089 -4.915 1.00 0.00 H new ATOM 0 HD3 LYS A 5 17.756 4.548 -5.198 1.00 0.00 H new ATOM 0 HE2 LYS A 5 18.934 5.431 -3.479 1.00 0.00 H new ATOM 0 HE3 LYS A 5 17.866 4.507 -2.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 20.177 4.107 -1.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 19.462 2.679 -2.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 20.497 3.574 -3.479 1.00 0.00 H new ATOM 80 N CYS A 6 12.544 3.562 -4.327 1.00 0.00 N ATOM 81 CA CYS A 6 11.316 4.326 -4.520 1.00 0.00 C ATOM 82 C CYS A 6 11.621 5.816 -4.631 1.00 0.00 C ATOM 83 O CYS A 6 10.906 6.559 -5.304 1.00 0.00 O ATOM 84 CB CYS A 6 10.344 4.077 -3.365 1.00 0.00 C ATOM 85 SG CYS A 6 10.686 2.560 -2.415 1.00 0.00 S ATOM 0 H CYS A 6 12.860 3.509 -3.359 1.00 0.00 H new ATOM 0 HA CYS A 6 10.852 3.994 -5.449 1.00 0.00 H new ATOM 0 HB2 CYS A 6 10.375 4.931 -2.688 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.331 4.022 -3.763 1.00 0.00 H new ATOM 90 N ASP A 7 12.690 6.243 -3.967 1.00 0.00 N ATOM 91 CA ASP A 7 13.100 7.641 -3.989 1.00 0.00 C ATOM 92 C ASP A 7 14.577 7.776 -3.631 1.00 0.00 C ATOM 93 O ASP A 7 15.291 6.779 -3.524 1.00 0.00 O ATOM 94 CB ASP A 7 12.247 8.461 -3.018 1.00 0.00 C ATOM 95 CG ASP A 7 11.605 9.661 -3.686 1.00 0.00 C ATOM 96 OD1 ASP A 7 11.148 9.525 -4.841 1.00 0.00 O ATOM 97 OD2 ASP A 7 11.558 10.738 -3.054 1.00 0.00 O ATOM 0 H ASP A 7 13.289 5.638 -3.405 1.00 0.00 H new ATOM 0 HA ASP A 7 12.952 8.024 -4.999 1.00 0.00 H new ATOM 0 HB2 ASP A 7 11.470 7.825 -2.595 1.00 0.00 H new ATOM 0 HB3 ASP A 7 12.868 8.799 -2.189 1.00 0.00 H new ATOM 102 N MET A 8 15.029 9.013 -3.452 1.00 0.00 N ATOM 103 CA MET A 8 16.422 9.276 -3.111 1.00 0.00 C ATOM 104 C MET A 8 16.611 9.360 -1.599 1.00 0.00 C ATOM 105 O MET A 8 17.269 10.272 -1.096 1.00 0.00 O ATOM 106 CB MET A 8 16.893 10.573 -3.773 1.00 0.00 C ATOM 107 CG MET A 8 17.921 10.356 -4.872 1.00 0.00 C ATOM 108 SD MET A 8 18.261 11.856 -5.813 1.00 0.00 S ATOM 109 CE MET A 8 19.417 11.236 -7.032 1.00 0.00 C ATOM 0 H MET A 8 14.451 9.849 -3.537 1.00 0.00 H new ATOM 0 HA MET A 8 17.023 8.447 -3.483 1.00 0.00 H new ATOM 0 HB2 MET A 8 16.030 11.092 -4.191 1.00 0.00 H new ATOM 0 HB3 MET A 8 17.320 11.226 -3.012 1.00 0.00 H new ATOM 0 HG2 MET A 8 18.848 9.992 -4.430 1.00 0.00 H new ATOM 0 HG3 MET A 8 17.564 9.580 -5.549 1.00 0.00 H new ATOM 0 HE1 MET A 8 19.722 12.049 -7.691 1.00 0.00 H new ATOM 0 HE2 MET A 8 20.294 10.829 -6.528 1.00 0.00 H new ATOM 0 HE3 MET A 8 18.940 10.452 -7.620 1.00 0.00 H new ATOM 119 N GLU A 9 16.032 8.402 -0.878 1.00 0.00 N ATOM 120 CA GLU A 9 16.140 8.370 0.577 1.00 0.00 C ATOM 121 C GLU A 9 15.723 7.009 1.132 1.00 0.00 C ATOM 122 O GLU A 9 15.775 6.781 2.341 1.00 0.00 O ATOM 123 CB GLU A 9 15.279 9.473 1.197 1.00 0.00 C ATOM 124 CG GLU A 9 16.088 10.615 1.789 1.00 0.00 C ATOM 125 CD GLU A 9 15.798 11.942 1.116 1.00 0.00 C ATOM 126 OE1 GLU A 9 14.607 12.252 0.903 1.00 0.00 O ATOM 127 OE2 GLU A 9 16.761 12.672 0.802 1.00 0.00 O ATOM 0 H GLU A 9 15.485 7.640 -1.278 1.00 0.00 H new ATOM 0 HA GLU A 9 17.184 8.540 0.839 1.00 0.00 H new ATOM 0 HB2 GLU A 9 14.608 9.870 0.435 1.00 0.00 H new ATOM 0 HB3 GLU A 9 14.654 9.039 1.977 1.00 0.00 H new ATOM 0 HG2 GLU A 9 15.870 10.696 2.854 1.00 0.00 H new ATOM 0 HG3 GLU A 9 17.150 10.389 1.697 1.00 0.00 H new ATOM 134 N VAL A 10 15.311 6.108 0.243 1.00 0.00 N ATOM 135 CA VAL A 10 14.888 4.770 0.649 1.00 0.00 C ATOM 136 C VAL A 10 15.696 3.695 -0.072 1.00 0.00 C ATOM 137 O VAL A 10 16.389 3.979 -1.049 1.00 0.00 O ATOM 138 CB VAL A 10 13.389 4.541 0.371 1.00 0.00 C ATOM 139 CG1 VAL A 10 12.543 5.086 1.511 1.00 0.00 C ATOM 140 CG2 VAL A 10 12.984 5.175 -0.952 1.00 0.00 C ATOM 0 H VAL A 10 15.261 6.280 -0.761 1.00 0.00 H new ATOM 0 HA VAL A 10 15.065 4.698 1.722 1.00 0.00 H new ATOM 0 HB VAL A 10 13.215 3.467 0.300 1.00 0.00 H new ATOM 0 HG11 VAL A 10 11.488 4.915 1.296 1.00 0.00 H new ATOM 0 HG12 VAL A 10 12.811 4.579 2.438 1.00 0.00 H new ATOM 0 HG13 VAL A 10 12.722 6.156 1.618 1.00 0.00 H new ATOM 0 HG21 VAL A 10 11.922 5.002 -1.129 1.00 0.00 H new ATOM 0 HG22 VAL A 10 13.175 6.247 -0.915 1.00 0.00 H new ATOM 0 HG23 VAL A 10 13.564 4.731 -1.761 1.00 0.00 H new ATOM 150 N SER A 11 15.603 2.460 0.417 1.00 0.00 N ATOM 151 CA SER A 11 16.329 1.345 -0.182 1.00 0.00 C ATOM 152 C SER A 11 15.592 0.025 0.031 1.00 0.00 C ATOM 153 O SER A 11 15.831 -0.682 1.010 1.00 0.00 O ATOM 154 CB SER A 11 17.740 1.256 0.403 1.00 0.00 C ATOM 155 OG SER A 11 17.705 1.188 1.818 1.00 0.00 O ATOM 0 H SER A 11 15.033 2.208 1.224 1.00 0.00 H new ATOM 0 HA SER A 11 16.396 1.527 -1.255 1.00 0.00 H new ATOM 0 HB2 SER A 11 18.246 0.376 0.006 1.00 0.00 H new ATOM 0 HB3 SER A 11 18.321 2.125 0.092 1.00 0.00 H new ATOM 0 HG SER A 11 17.057 0.508 2.097 1.00 0.00 H new ATOM 161 N CYS A 12 14.702 -0.302 -0.901 1.00 0.00 N ATOM 162 CA CYS A 12 13.933 -1.540 -0.830 1.00 0.00 C ATOM 163 C CYS A 12 14.170 -2.380 -2.086 1.00 0.00 C ATOM 164 O CYS A 12 13.492 -2.202 -3.097 1.00 0.00 O ATOM 165 CB CYS A 12 12.442 -1.239 -0.674 1.00 0.00 C ATOM 166 SG CYS A 12 12.069 0.484 -0.210 1.00 0.00 S ATOM 0 H CYS A 12 14.495 0.275 -1.716 1.00 0.00 H new ATOM 0 HA CYS A 12 14.266 -2.103 0.042 1.00 0.00 H new ATOM 0 HB2 CYS A 12 11.937 -1.468 -1.613 1.00 0.00 H new ATOM 0 HB3 CYS A 12 12.026 -1.905 0.082 1.00 0.00 H new ATOM 171 N PRO A 13 15.152 -3.299 -2.039 1.00 0.00 N ATOM 172 CA PRO A 13 15.498 -4.160 -3.180 1.00 0.00 C ATOM 173 C PRO A 13 14.499 -5.291 -3.411 1.00 0.00 C ATOM 174 O PRO A 13 13.338 -5.206 -3.008 1.00 0.00 O ATOM 175 CB PRO A 13 16.854 -4.729 -2.768 1.00 0.00 C ATOM 176 CG PRO A 13 16.776 -4.794 -1.285 1.00 0.00 C ATOM 177 CD PRO A 13 16.019 -3.564 -0.872 1.00 0.00 C ATOM 0 HA PRO A 13 15.500 -3.606 -4.119 1.00 0.00 H new ATOM 0 HB2 PRO A 13 17.023 -5.714 -3.203 1.00 0.00 H new ATOM 0 HB3 PRO A 13 17.673 -4.090 -3.098 1.00 0.00 H new ATOM 0 HG2 PRO A 13 16.264 -5.699 -0.958 1.00 0.00 H new ATOM 0 HG3 PRO A 13 17.771 -4.811 -0.839 1.00 0.00 H new ATOM 0 HD2 PRO A 13 15.436 -3.734 0.033 1.00 0.00 H new ATOM 0 HD3 PRO A 13 16.688 -2.728 -0.668 1.00 0.00 H new ATOM 185 N ASP A 14 14.968 -6.353 -4.069 1.00 0.00 N ATOM 186 CA ASP A 14 14.130 -7.511 -4.366 1.00 0.00 C ATOM 187 C ASP A 14 13.452 -8.029 -3.106 1.00 0.00 C ATOM 188 O ASP A 14 14.053 -8.055 -2.031 1.00 0.00 O ATOM 189 CB ASP A 14 14.965 -8.623 -5.003 1.00 0.00 C ATOM 190 CG ASP A 14 16.270 -8.858 -4.269 1.00 0.00 C ATOM 191 OD1 ASP A 14 16.245 -9.518 -3.210 1.00 0.00 O ATOM 192 OD2 ASP A 14 17.318 -8.380 -4.753 1.00 0.00 O ATOM 0 H ASP A 14 15.927 -6.433 -4.406 1.00 0.00 H new ATOM 0 HA ASP A 14 13.359 -7.197 -5.069 1.00 0.00 H new ATOM 0 HB2 ASP A 14 14.386 -9.547 -5.015 1.00 0.00 H new ATOM 0 HB3 ASP A 14 15.176 -8.366 -6.041 1.00 0.00 H new ATOM 197 N GLY A 15 12.194 -8.430 -3.242 1.00 0.00 N ATOM 198 CA GLY A 15 11.451 -8.929 -2.103 1.00 0.00 C ATOM 199 C GLY A 15 10.790 -7.809 -1.334 1.00 0.00 C ATOM 200 O GLY A 15 9.948 -8.051 -0.469 1.00 0.00 O ATOM 0 H GLY A 15 11.676 -8.418 -4.121 1.00 0.00 H new ATOM 0 HA2 GLY A 15 10.693 -9.634 -2.444 1.00 0.00 H new ATOM 0 HA3 GLY A 15 12.122 -9.478 -1.442 1.00 0.00 H new ATOM 204 N TYR A 16 11.175 -6.577 -1.652 1.00 0.00 N ATOM 205 CA TYR A 16 10.617 -5.409 -0.988 1.00 0.00 C ATOM 206 C TYR A 16 9.630 -4.681 -1.891 1.00 0.00 C ATOM 207 O TYR A 16 9.709 -4.767 -3.117 1.00 0.00 O ATOM 208 CB TYR A 16 11.731 -4.451 -0.572 1.00 0.00 C ATOM 209 CG TYR A 16 12.675 -5.024 0.457 1.00 0.00 C ATOM 210 CD1 TYR A 16 13.726 -5.850 0.080 1.00 0.00 C ATOM 211 CD2 TYR A 16 12.514 -4.739 1.805 1.00 0.00 C ATOM 212 CE1 TYR A 16 14.589 -6.376 1.018 1.00 0.00 C ATOM 213 CE2 TYR A 16 13.373 -5.261 2.751 1.00 0.00 C ATOM 214 CZ TYR A 16 14.409 -6.080 2.354 1.00 0.00 C ATOM 215 OH TYR A 16 15.269 -6.602 3.293 1.00 0.00 O ATOM 0 H TYR A 16 11.872 -6.364 -2.366 1.00 0.00 H new ATOM 0 HA TYR A 16 10.086 -5.754 -0.101 1.00 0.00 H new ATOM 0 HB2 TYR A 16 12.302 -4.166 -1.456 1.00 0.00 H new ATOM 0 HB3 TYR A 16 11.284 -3.540 -0.174 1.00 0.00 H new ATOM 0 HD1 TYR A 16 13.870 -6.084 -0.965 1.00 0.00 H new ATOM 0 HD2 TYR A 16 11.703 -4.098 2.119 1.00 0.00 H new ATOM 0 HE1 TYR A 16 15.402 -7.016 0.709 1.00 0.00 H new ATOM 0 HE2 TYR A 16 13.234 -5.029 3.797 1.00 0.00 H new ATOM 0 HH TYR A 16 15.004 -6.296 4.185 1.00 0.00 H new ATOM 225 N THR A 17 8.706 -3.959 -1.271 1.00 0.00 N ATOM 226 CA THR A 17 7.700 -3.201 -2.002 1.00 0.00 C ATOM 227 C THR A 17 7.771 -1.723 -1.622 1.00 0.00 C ATOM 228 O THR A 17 8.132 -1.381 -0.497 1.00 0.00 O ATOM 229 CB THR A 17 6.282 -3.748 -1.724 1.00 0.00 C ATOM 230 OG1 THR A 17 6.098 -4.993 -2.408 1.00 0.00 O ATOM 231 CG2 THR A 17 5.204 -2.765 -2.162 1.00 0.00 C ATOM 0 H THR A 17 8.633 -3.882 -0.257 1.00 0.00 H new ATOM 0 HA THR A 17 7.907 -3.307 -3.067 1.00 0.00 H new ATOM 0 HB THR A 17 6.189 -3.896 -0.648 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.605 -5.613 -1.831 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.221 -3.185 -1.950 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.323 -1.828 -1.618 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.296 -2.577 -3.232 1.00 0.00 H new ATOM 239 N CYS A 18 7.429 -0.851 -2.565 1.00 0.00 N ATOM 240 CA CYS A 18 7.461 0.586 -2.320 1.00 0.00 C ATOM 241 C CYS A 18 6.053 1.132 -2.112 1.00 0.00 C ATOM 242 O CYS A 18 5.261 1.212 -3.052 1.00 0.00 O ATOM 243 CB CYS A 18 8.133 1.311 -3.488 1.00 0.00 C ATOM 244 SG CYS A 18 9.937 1.073 -3.578 1.00 0.00 S ATOM 0 H CYS A 18 7.127 -1.114 -3.503 1.00 0.00 H new ATOM 0 HA CYS A 18 8.039 0.761 -1.413 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.686 0.966 -4.420 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.922 2.377 -3.408 1.00 0.00 H new ATOM 249 N CYS A 19 5.748 1.506 -0.873 1.00 0.00 N ATOM 250 CA CYS A 19 4.436 2.045 -0.537 1.00 0.00 C ATOM 251 C CYS A 19 4.566 3.405 0.141 1.00 0.00 C ATOM 252 O CYS A 19 5.343 3.568 1.082 1.00 0.00 O ATOM 253 CB CYS A 19 3.680 1.075 0.372 1.00 0.00 C ATOM 254 SG CYS A 19 1.867 1.221 0.268 1.00 0.00 S ATOM 0 H CYS A 19 6.393 1.445 -0.085 1.00 0.00 H new ATOM 0 HA CYS A 19 3.874 2.174 -1.462 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.967 0.055 0.116 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.989 1.244 1.403 1.00 0.00 H new ATOM 259 N ARG A 20 3.805 4.379 -0.346 1.00 0.00 N ATOM 260 CA ARG A 20 3.837 5.727 0.209 1.00 0.00 C ATOM 261 C ARG A 20 3.095 5.794 1.539 1.00 0.00 C ATOM 262 O ARG A 20 2.093 5.109 1.739 1.00 0.00 O ATOM 263 CB ARG A 20 3.218 6.718 -0.777 1.00 0.00 C ATOM 264 CG ARG A 20 4.235 7.601 -1.481 1.00 0.00 C ATOM 265 CD ARG A 20 4.906 8.565 -0.516 1.00 0.00 C ATOM 266 NE ARG A 20 4.818 9.950 -0.972 1.00 0.00 N ATOM 267 CZ ARG A 20 5.774 10.854 -0.777 1.00 0.00 C ATOM 268 NH1 ARG A 20 6.883 10.523 -0.129 1.00 0.00 N ATOM 269 NH2 ARG A 20 5.621 12.092 -1.227 1.00 0.00 N ATOM 0 H ARG A 20 3.158 4.260 -1.125 1.00 0.00 H new ATOM 0 HA ARG A 20 4.880 5.992 0.384 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.651 6.165 -1.526 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.509 7.351 -0.244 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.991 6.977 -1.957 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.742 8.164 -2.273 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.441 8.477 0.466 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.954 8.289 -0.398 1.00 0.00 H new ATOM 0 HE ARG A 20 3.975 10.240 -1.468 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.005 9.573 0.221 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.614 11.219 0.019 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.769 12.352 -1.724 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.355 12.784 -1.076 1.00 0.00 H new ATOM 283 N LEU A 21 3.593 6.633 2.442 1.00 0.00 N ATOM 284 CA LEU A 21 2.979 6.804 3.754 1.00 0.00 C ATOM 285 C LEU A 21 2.900 8.283 4.115 1.00 0.00 C ATOM 286 O LEU A 21 3.359 9.139 3.357 1.00 0.00 O ATOM 287 CB LEU A 21 3.775 6.049 4.821 1.00 0.00 C ATOM 288 CG LEU A 21 4.053 4.579 4.504 1.00 0.00 C ATOM 289 CD1 LEU A 21 5.532 4.269 4.668 1.00 0.00 C ATOM 290 CD2 LEU A 21 3.214 3.675 5.396 1.00 0.00 C ATOM 0 H LEU A 21 4.422 7.206 2.288 1.00 0.00 H new ATOM 0 HA LEU A 21 1.969 6.396 3.715 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.727 6.559 4.970 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.232 6.105 5.764 1.00 0.00 H new ATOM 0 HG LEU A 21 3.777 4.391 3.467 1.00 0.00 H new ATOM 0 HD11 LEU A 21 5.711 3.219 4.438 1.00 0.00 H new ATOM 0 HD12 LEU A 21 6.112 4.893 3.988 1.00 0.00 H new ATOM 0 HD13 LEU A 21 5.835 4.473 5.695 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.424 2.632 5.158 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.460 3.865 6.441 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.156 3.880 5.229 1.00 0.00 H new ATOM 302 N GLN A 22 2.319 8.583 5.273 1.00 0.00 N ATOM 303 CA GLN A 22 2.192 9.967 5.718 1.00 0.00 C ATOM 304 C GLN A 22 3.453 10.434 6.424 1.00 0.00 C ATOM 305 O GLN A 22 3.573 11.607 6.782 1.00 0.00 O ATOM 306 CB GLN A 22 1.009 10.138 6.658 1.00 0.00 C ATOM 307 CG GLN A 22 0.839 8.994 7.645 1.00 0.00 C ATOM 308 CD GLN A 22 -0.339 9.198 8.578 1.00 0.00 C ATOM 309 OE1 GLN A 22 -1.459 9.456 8.136 1.00 0.00 O ATOM 310 NE2 GLN A 22 -0.092 9.083 9.877 1.00 0.00 N ATOM 0 H GLN A 22 1.931 7.892 5.916 1.00 0.00 H new ATOM 0 HA GLN A 22 2.032 10.573 4.826 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.129 11.069 7.212 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.098 10.234 6.067 1.00 0.00 H new ATOM 0 HG2 GLN A 22 0.705 8.062 7.096 1.00 0.00 H new ATOM 0 HG3 GLN A 22 1.750 8.889 8.234 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.851 8.868 10.200 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.846 9.210 10.553 1.00 0.00 H new ATOM 319 N SER A 23 4.394 9.520 6.620 1.00 0.00 N ATOM 320 CA SER A 23 5.649 9.853 7.279 1.00 0.00 C ATOM 321 C SER A 23 6.534 10.675 6.349 1.00 0.00 C ATOM 322 O SER A 23 7.759 10.670 6.476 1.00 0.00 O ATOM 323 CB SER A 23 6.381 8.580 7.710 1.00 0.00 C ATOM 324 OG SER A 23 6.310 8.400 9.114 1.00 0.00 O ATOM 0 H SER A 23 4.312 8.545 6.333 1.00 0.00 H new ATOM 0 HA SER A 23 5.425 10.445 8.166 1.00 0.00 H new ATOM 0 HB2 SER A 23 5.943 7.718 7.207 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.424 8.634 7.400 1.00 0.00 H new ATOM 0 HG SER A 23 6.784 7.579 9.363 1.00 0.00 H new ATOM 330 N GLY A 24 5.900 11.379 5.412 1.00 0.00 N ATOM 331 CA GLY A 24 6.640 12.198 4.467 1.00 0.00 C ATOM 332 C GLY A 24 7.748 11.428 3.771 1.00 0.00 C ATOM 333 O GLY A 24 8.792 11.992 3.444 1.00 0.00 O ATOM 0 H GLY A 24 4.887 11.396 5.291 1.00 0.00 H new ATOM 0 HA2 GLY A 24 5.953 12.595 3.719 1.00 0.00 H new ATOM 0 HA3 GLY A 24 7.069 13.052 4.990 1.00 0.00 H new ATOM 337 N ALA A 25 7.522 10.135 3.548 1.00 0.00 N ATOM 338 CA ALA A 25 8.512 9.288 2.891 1.00 0.00 C ATOM 339 C ALA A 25 7.876 8.009 2.352 1.00 0.00 C ATOM 340 O ALA A 25 6.655 7.853 2.375 1.00 0.00 O ATOM 341 CB ALA A 25 9.638 8.951 3.857 1.00 0.00 C ATOM 0 H ALA A 25 6.663 9.653 3.813 1.00 0.00 H new ATOM 0 HA ALA A 25 8.922 9.841 2.046 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.371 8.319 3.355 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.120 9.871 4.190 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.232 8.422 4.719 1.00 0.00 H new ATOM 347 N TRP A 26 8.716 7.096 1.867 1.00 0.00 N ATOM 348 CA TRP A 26 8.239 5.828 1.322 1.00 0.00 C ATOM 349 C TRP A 26 8.427 4.695 2.325 1.00 0.00 C ATOM 350 O TRP A 26 9.069 4.869 3.362 1.00 0.00 O ATOM 351 CB TRP A 26 8.980 5.489 0.027 1.00 0.00 C ATOM 352 CG TRP A 26 8.529 6.294 -1.152 1.00 0.00 C ATOM 353 CD1 TRP A 26 9.038 7.489 -1.572 1.00 0.00 C ATOM 354 CD2 TRP A 26 7.480 5.960 -2.066 1.00 0.00 C ATOM 355 NE1 TRP A 26 8.369 7.919 -2.693 1.00 0.00 N ATOM 356 CE2 TRP A 26 7.407 6.997 -3.015 1.00 0.00 C ATOM 357 CE3 TRP A 26 6.595 4.883 -2.174 1.00 0.00 C ATOM 358 CZ2 TRP A 26 6.485 6.988 -4.058 1.00 0.00 C ATOM 359 CZ3 TRP A 26 5.680 4.876 -3.209 1.00 0.00 C ATOM 360 CH2 TRP A 26 5.631 5.922 -4.140 1.00 0.00 C ATOM 0 H TRP A 26 9.729 7.211 1.841 1.00 0.00 H new ATOM 0 HA TRP A 26 7.175 5.938 1.112 1.00 0.00 H new ATOM 0 HB2 TRP A 26 10.048 5.648 0.177 1.00 0.00 H new ATOM 0 HB3 TRP A 26 8.843 4.430 -0.193 1.00 0.00 H new ATOM 0 HD1 TRP A 26 9.848 8.019 -1.093 1.00 0.00 H new ATOM 0 HE1 TRP A 26 8.557 8.783 -3.202 1.00 0.00 H new ATOM 0 HE3 TRP A 26 6.626 4.072 -1.462 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.445 7.793 -4.777 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 4.991 4.050 -3.302 1.00 0.00 H new ATOM 0 HH2 TRP A 26 4.905 5.886 -4.938 1.00 0.00 H new ATOM 371 N GLY A 27 7.864 3.534 2.005 1.00 0.00 N ATOM 372 CA GLY A 27 7.979 2.382 2.882 1.00 0.00 C ATOM 373 C GLY A 27 8.409 1.128 2.142 1.00 0.00 C ATOM 374 O GLY A 27 7.966 0.880 1.020 1.00 0.00 O ATOM 0 H GLY A 27 7.329 3.370 1.152 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.700 2.600 3.670 1.00 0.00 H new ATOM 0 HA3 GLY A 27 7.020 2.202 3.368 1.00 0.00 H new ATOM 378 N CYS A 28 9.273 0.336 2.774 1.00 0.00 N ATOM 379 CA CYS A 28 9.764 -0.900 2.170 1.00 0.00 C ATOM 380 C CYS A 28 9.094 -2.117 2.801 1.00 0.00 C ATOM 381 O CYS A 28 9.264 -2.385 3.991 1.00 0.00 O ATOM 382 CB CYS A 28 11.283 -1.005 2.326 1.00 0.00 C ATOM 383 SG CYS A 28 12.193 0.491 1.819 1.00 0.00 S ATOM 0 H CYS A 28 9.647 0.528 3.703 1.00 0.00 H new ATOM 0 HA CYS A 28 9.516 -0.877 1.109 1.00 0.00 H new ATOM 0 HB2 CYS A 28 11.516 -1.222 3.369 1.00 0.00 H new ATOM 0 HB3 CYS A 28 11.640 -1.850 1.737 1.00 0.00 H new ATOM 388 N CYS A 29 8.335 -2.850 1.993 1.00 0.00 N ATOM 389 CA CYS A 29 7.637 -4.042 2.462 1.00 0.00 C ATOM 390 C CYS A 29 8.334 -5.306 1.958 1.00 0.00 C ATOM 391 O CYS A 29 8.251 -5.636 0.776 1.00 0.00 O ATOM 392 CB CYS A 29 6.182 -4.021 1.987 1.00 0.00 C ATOM 393 SG CYS A 29 5.661 -2.432 1.262 1.00 0.00 S ATOM 0 H CYS A 29 8.187 -2.638 1.006 1.00 0.00 H new ATOM 0 HA CYS A 29 7.655 -4.047 3.552 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.041 -4.810 1.248 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.532 -4.254 2.830 1.00 0.00 H new ATOM 398 N PRO A 30 9.042 -6.027 2.850 1.00 0.00 N ATOM 399 CA PRO A 30 9.768 -7.253 2.491 1.00 0.00 C ATOM 400 C PRO A 30 8.855 -8.472 2.373 1.00 0.00 C ATOM 401 O PRO A 30 8.965 -9.419 3.153 1.00 0.00 O ATOM 402 CB PRO A 30 10.725 -7.426 3.666 1.00 0.00 C ATOM 403 CG PRO A 30 9.958 -6.888 4.819 1.00 0.00 C ATOM 404 CD PRO A 30 9.206 -5.701 4.283 1.00 0.00 C ATOM 0 HA PRO A 30 10.251 -7.173 1.517 1.00 0.00 H new ATOM 0 HB2 PRO A 30 10.993 -8.472 3.815 1.00 0.00 H new ATOM 0 HB3 PRO A 30 11.654 -6.878 3.511 1.00 0.00 H new ATOM 0 HG2 PRO A 30 9.275 -7.637 5.220 1.00 0.00 H new ATOM 0 HG3 PRO A 30 10.624 -6.597 5.631 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.244 -5.575 4.780 1.00 0.00 H new ATOM 0 HD3 PRO A 30 9.762 -4.774 4.425 1.00 0.00 H new ATOM 412 N PHE A 31 7.959 -8.444 1.395 1.00 0.00 N ATOM 413 CA PHE A 31 7.034 -9.551 1.178 1.00 0.00 C ATOM 414 C PHE A 31 6.535 -9.575 -0.266 1.00 0.00 C ATOM 415 O PHE A 31 6.819 -8.664 -1.045 1.00 0.00 O ATOM 416 CB PHE A 31 5.857 -9.453 2.155 1.00 0.00 C ATOM 417 CG PHE A 31 4.728 -8.581 1.678 1.00 0.00 C ATOM 418 CD1 PHE A 31 4.958 -7.272 1.281 1.00 0.00 C ATOM 419 CD2 PHE A 31 3.434 -9.072 1.634 1.00 0.00 C ATOM 420 CE1 PHE A 31 3.918 -6.473 0.848 1.00 0.00 C ATOM 421 CE2 PHE A 31 2.390 -8.278 1.203 1.00 0.00 C ATOM 422 CZ PHE A 31 2.632 -6.976 0.809 1.00 0.00 C ATOM 0 H PHE A 31 7.852 -7.669 0.740 1.00 0.00 H new ATOM 0 HA PHE A 31 7.566 -10.484 1.362 1.00 0.00 H new ATOM 0 HB2 PHE A 31 5.472 -10.455 2.343 1.00 0.00 H new ATOM 0 HB3 PHE A 31 6.221 -9.067 3.107 1.00 0.00 H new ATOM 0 HD1 PHE A 31 5.961 -6.873 1.311 1.00 0.00 H new ATOM 0 HD2 PHE A 31 3.239 -10.089 1.941 1.00 0.00 H new ATOM 0 HE1 PHE A 31 4.110 -5.456 0.540 1.00 0.00 H new ATOM 0 HE2 PHE A 31 1.386 -8.674 1.174 1.00 0.00 H new ATOM 0 HZ PHE A 31 1.817 -6.353 0.471 1.00 0.00 H new ATOM 432 N THR A 32 5.795 -10.623 -0.616 1.00 0.00 N ATOM 433 CA THR A 32 5.262 -10.767 -1.966 1.00 0.00 C ATOM 434 C THR A 32 3.782 -11.141 -1.944 1.00 0.00 C ATOM 435 O THR A 32 3.432 -12.321 -1.887 1.00 0.00 O ATOM 436 CB THR A 32 6.036 -11.834 -2.763 1.00 0.00 C ATOM 437 OG1 THR A 32 7.173 -12.277 -2.013 1.00 0.00 O ATOM 438 CG2 THR A 32 6.492 -11.283 -4.105 1.00 0.00 C ATOM 0 H THR A 32 5.551 -11.385 0.017 1.00 0.00 H new ATOM 0 HA THR A 32 5.379 -9.799 -2.454 1.00 0.00 H new ATOM 0 HB THR A 32 5.368 -12.677 -2.942 1.00 0.00 H new ATOM 0 HG1 THR A 32 7.659 -12.956 -2.526 1.00 0.00 H new ATOM 0 HG21 THR A 32 7.036 -12.055 -4.649 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.623 -10.974 -4.686 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.144 -10.425 -3.943 1.00 0.00 H new ATOM 446 N GLN A 33 2.920 -10.127 -1.992 1.00 0.00 N ATOM 447 CA GLN A 33 1.474 -10.338 -1.981 1.00 0.00 C ATOM 448 C GLN A 33 0.737 -9.006 -2.094 1.00 0.00 C ATOM 449 O GLN A 33 1.295 -8.022 -2.579 1.00 0.00 O ATOM 450 CB GLN A 33 1.049 -11.062 -0.702 1.00 0.00 C ATOM 451 CG GLN A 33 0.051 -12.183 -0.941 1.00 0.00 C ATOM 452 CD GLN A 33 0.551 -13.524 -0.442 1.00 0.00 C ATOM 453 OE1 GLN A 33 0.498 -14.524 -1.158 1.00 0.00 O ATOM 454 NE2 GLN A 33 1.043 -13.551 0.791 1.00 0.00 N ATOM 0 H GLN A 33 3.200 -9.147 -2.039 1.00 0.00 H new ATOM 0 HA GLN A 33 1.213 -10.957 -2.840 1.00 0.00 H new ATOM 0 HB2 GLN A 33 1.934 -11.472 -0.215 1.00 0.00 H new ATOM 0 HB3 GLN A 33 0.613 -10.339 -0.013 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -0.888 -11.941 -0.443 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -0.163 -12.253 -2.008 1.00 0.00 H new ATOM 0 HE21 GLN A 33 1.067 -12.698 1.349 1.00 0.00 H new ATOM 0 HE22 GLN A 33 1.397 -14.425 1.180 1.00 0.00 H new ATOM 463 N ALA A 34 -0.515 -8.978 -1.640 1.00 0.00 N ATOM 464 CA ALA A 34 -1.318 -7.760 -1.687 1.00 0.00 C ATOM 465 C ALA A 34 -0.630 -6.636 -0.920 1.00 0.00 C ATOM 466 O ALA A 34 -0.759 -6.532 0.300 1.00 0.00 O ATOM 467 CB ALA A 34 -2.707 -8.020 -1.124 1.00 0.00 C ATOM 0 H ALA A 34 -0.993 -9.784 -1.237 1.00 0.00 H new ATOM 0 HA ALA A 34 -1.419 -7.452 -2.728 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -3.294 -7.103 -1.166 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -3.200 -8.793 -1.714 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -2.624 -8.351 -0.089 1.00 0.00 H new ATOM 473 N VAL A 35 0.114 -5.807 -1.645 1.00 0.00 N ATOM 474 CA VAL A 35 0.841 -4.698 -1.040 1.00 0.00 C ATOM 475 C VAL A 35 -0.103 -3.628 -0.501 1.00 0.00 C ATOM 476 O VAL A 35 -1.045 -3.214 -1.178 1.00 0.00 O ATOM 477 CB VAL A 35 1.823 -4.063 -2.045 1.00 0.00 C ATOM 478 CG1 VAL A 35 2.800 -5.109 -2.558 1.00 0.00 C ATOM 479 CG2 VAL A 35 1.075 -3.415 -3.202 1.00 0.00 C ATOM 0 H VAL A 35 0.229 -5.883 -2.656 1.00 0.00 H new ATOM 0 HA VAL A 35 1.405 -5.111 -0.204 1.00 0.00 H new ATOM 0 HB VAL A 35 2.384 -3.284 -1.530 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.488 -4.648 -3.267 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.364 -5.522 -1.721 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.250 -5.908 -3.054 1.00 0.00 H new ATOM 0 HG21 VAL A 35 1.790 -2.975 -3.897 1.00 0.00 H new ATOM 0 HG22 VAL A 35 0.483 -4.169 -3.721 1.00 0.00 H new ATOM 0 HG23 VAL A 35 0.415 -2.637 -2.818 1.00 0.00 H new ATOM 489 N CYS A 36 0.164 -3.184 0.727 1.00 0.00 N ATOM 490 CA CYS A 36 -0.649 -2.158 1.374 1.00 0.00 C ATOM 491 C CYS A 36 -2.138 -2.469 1.248 1.00 0.00 C ATOM 492 O CYS A 36 -2.943 -1.585 0.953 1.00 0.00 O ATOM 493 CB CYS A 36 -0.350 -0.785 0.771 1.00 0.00 C ATOM 494 SG CYS A 36 1.251 -0.679 -0.091 1.00 0.00 S ATOM 0 H CYS A 36 0.941 -3.522 1.295 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.392 -2.148 2.433 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.145 -0.528 0.071 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.372 -0.039 1.566 1.00 0.00 H new ATOM 499 N CYS A 37 -2.499 -3.727 1.475 1.00 0.00 N ATOM 500 CA CYS A 37 -3.893 -4.148 1.388 1.00 0.00 C ATOM 501 C CYS A 37 -4.106 -5.482 2.095 1.00 0.00 C ATOM 502 O CYS A 37 -3.149 -6.202 2.384 1.00 0.00 O ATOM 503 CB CYS A 37 -4.329 -4.260 -0.075 1.00 0.00 C ATOM 504 SG CYS A 37 -6.132 -4.418 -0.300 1.00 0.00 S ATOM 0 H CYS A 37 -1.847 -4.472 1.720 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.502 -3.392 1.884 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.981 -3.380 -0.616 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.840 -5.124 -0.524 1.00 0.00 H new ATOM 509 N GLU A 38 -5.368 -5.803 2.367 1.00 0.00 N ATOM 510 CA GLU A 38 -5.721 -7.050 3.038 1.00 0.00 C ATOM 511 C GLU A 38 -5.019 -7.170 4.388 1.00 0.00 C ATOM 512 O GLU A 38 -4.446 -6.202 4.891 1.00 0.00 O ATOM 513 CB GLU A 38 -5.364 -8.248 2.154 1.00 0.00 C ATOM 514 CG GLU A 38 -6.575 -8.947 1.557 1.00 0.00 C ATOM 515 CD GLU A 38 -6.255 -10.343 1.060 1.00 0.00 C ATOM 516 OE1 GLU A 38 -5.727 -11.149 1.853 1.00 0.00 O ATOM 517 OE2 GLU A 38 -6.534 -10.630 -0.124 1.00 0.00 O ATOM 0 H GLU A 38 -6.166 -5.213 2.132 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.797 -7.042 3.214 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.714 -7.912 1.346 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.794 -8.967 2.743 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -7.364 -9.004 2.307 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.963 -8.351 0.731 1.00 0.00 H new ATOM 524 N ASP A 39 -5.070 -8.364 4.969 1.00 0.00 N ATOM 525 CA ASP A 39 -4.443 -8.618 6.261 1.00 0.00 C ATOM 526 C ASP A 39 -3.017 -9.140 6.077 1.00 0.00 C ATOM 527 O ASP A 39 -2.290 -8.675 5.198 1.00 0.00 O ATOM 528 CB ASP A 39 -5.281 -9.617 7.062 1.00 0.00 C ATOM 529 CG ASP A 39 -5.651 -9.092 8.435 1.00 0.00 C ATOM 530 OD1 ASP A 39 -4.793 -9.143 9.341 1.00 0.00 O ATOM 531 OD2 ASP A 39 -6.798 -8.629 8.604 1.00 0.00 O ATOM 0 H ASP A 39 -5.541 -9.173 4.564 1.00 0.00 H new ATOM 0 HA ASP A 39 -4.391 -7.680 6.813 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -6.190 -9.850 6.508 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -4.726 -10.549 7.170 1.00 0.00 H new ATOM 536 N HIS A 40 -2.624 -10.106 6.908 1.00 0.00 N ATOM 537 CA HIS A 40 -1.288 -10.690 6.836 1.00 0.00 C ATOM 538 C HIS A 40 -0.213 -9.643 7.126 1.00 0.00 C ATOM 539 O HIS A 40 0.111 -9.382 8.284 1.00 0.00 O ATOM 540 CB HIS A 40 -1.054 -11.326 5.462 1.00 0.00 C ATOM 541 CG HIS A 40 -0.834 -12.805 5.513 1.00 0.00 C ATOM 542 ND1 HIS A 40 -1.557 -13.648 6.332 1.00 0.00 N ATOM 543 CD2 HIS A 40 0.034 -13.595 4.837 1.00 0.00 C ATOM 544 CE1 HIS A 40 -1.144 -14.891 6.157 1.00 0.00 C ATOM 545 NE2 HIS A 40 -0.180 -14.885 5.255 1.00 0.00 N ATOM 0 H HIS A 40 -3.215 -10.500 7.640 1.00 0.00 H new ATOM 0 HA HIS A 40 -1.220 -11.466 7.598 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -1.913 -11.117 4.824 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -0.189 -10.855 4.996 1.00 0.00 H new ATOM 0 HD2 HIS A 40 0.759 -13.271 4.105 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -1.529 -15.763 6.665 1.00 0.00 H new ATOM 0 HE2 HIS A 40 0.325 -15.707 4.922 1.00 0.00 H new ATOM 554 N ILE A 41 0.337 -9.047 6.069 1.00 0.00 N ATOM 555 CA ILE A 41 1.373 -8.032 6.217 1.00 0.00 C ATOM 556 C ILE A 41 1.100 -6.841 5.307 1.00 0.00 C ATOM 557 O ILE A 41 1.305 -6.915 4.095 1.00 0.00 O ATOM 558 CB ILE A 41 2.776 -8.591 5.897 1.00 0.00 C ATOM 559 CG1 ILE A 41 2.828 -10.101 6.140 1.00 0.00 C ATOM 560 CG2 ILE A 41 3.831 -7.881 6.732 1.00 0.00 C ATOM 561 CD1 ILE A 41 2.883 -10.916 4.866 1.00 0.00 C ATOM 0 H ILE A 41 0.081 -9.251 5.103 1.00 0.00 H new ATOM 0 HA ILE A 41 1.351 -7.714 7.259 1.00 0.00 H new ATOM 0 HB ILE A 41 2.985 -8.409 4.843 1.00 0.00 H new ATOM 0 HG12 ILE A 41 3.702 -10.333 6.748 1.00 0.00 H new ATOM 0 HG13 ILE A 41 1.951 -10.399 6.715 1.00 0.00 H new ATOM 0 HG21 ILE A 41 4.815 -8.286 6.496 1.00 0.00 H new ATOM 0 HG22 ILE A 41 3.814 -6.814 6.509 1.00 0.00 H new ATOM 0 HG23 ILE A 41 3.621 -8.034 7.791 1.00 0.00 H new ATOM 0 HD11 ILE A 41 2.918 -11.977 5.114 1.00 0.00 H new ATOM 0 HD12 ILE A 41 1.996 -10.713 4.266 1.00 0.00 H new ATOM 0 HD13 ILE A 41 3.774 -10.646 4.300 1.00 0.00 H new ATOM 573 N HIS A 42 0.640 -5.744 5.897 1.00 0.00 N ATOM 574 CA HIS A 42 0.343 -4.538 5.134 1.00 0.00 C ATOM 575 C HIS A 42 1.415 -3.478 5.358 1.00 0.00 C ATOM 576 O HIS A 42 1.859 -3.261 6.486 1.00 0.00 O ATOM 577 CB HIS A 42 -1.030 -3.978 5.518 1.00 0.00 C ATOM 578 CG HIS A 42 -1.489 -4.374 6.888 1.00 0.00 C ATOM 579 ND1 HIS A 42 -0.662 -4.370 7.992 1.00 0.00 N ATOM 580 CD2 HIS A 42 -2.700 -4.789 7.329 1.00 0.00 C ATOM 581 CE1 HIS A 42 -1.345 -4.765 9.052 1.00 0.00 C ATOM 582 NE2 HIS A 42 -2.584 -5.024 8.677 1.00 0.00 N ATOM 0 H HIS A 42 0.465 -5.665 6.899 1.00 0.00 H new ATOM 0 HA HIS A 42 0.331 -4.806 4.078 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -0.997 -2.890 5.458 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -1.766 -4.316 4.788 1.00 0.00 H new ATOM 0 HD1 HIS A 42 0.323 -4.104 7.990 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -3.591 -4.912 6.732 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -0.956 -4.860 10.055 1.00 0.00 H new ATOM 591 N CYS A 43 1.826 -2.819 4.279 1.00 0.00 N ATOM 592 CA CYS A 43 2.847 -1.780 4.363 1.00 0.00 C ATOM 593 C CYS A 43 2.296 -0.533 5.048 1.00 0.00 C ATOM 594 O CYS A 43 3.011 0.450 5.243 1.00 0.00 O ATOM 595 CB CYS A 43 3.366 -1.424 2.971 1.00 0.00 C ATOM 596 SG CYS A 43 5.181 -1.295 2.872 1.00 0.00 S ATOM 0 H CYS A 43 1.469 -2.985 3.338 1.00 0.00 H new ATOM 0 HA CYS A 43 3.673 -2.168 4.959 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.026 -2.179 2.263 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.926 -0.476 2.661 1.00 0.00 H new ATOM 601 N CYS A 44 1.020 -0.588 5.412 1.00 0.00 N ATOM 602 CA CYS A 44 0.361 0.527 6.080 1.00 0.00 C ATOM 603 C CYS A 44 0.337 0.308 7.590 1.00 0.00 C ATOM 604 O CYS A 44 0.252 -0.830 8.054 1.00 0.00 O ATOM 605 CB CYS A 44 -1.068 0.681 5.557 1.00 0.00 C ATOM 606 SG CYS A 44 -1.562 -0.608 4.368 1.00 0.00 S ATOM 0 H CYS A 44 0.419 -1.397 5.255 1.00 0.00 H new ATOM 0 HA CYS A 44 0.922 1.437 5.867 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.757 0.666 6.401 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.167 1.657 5.082 1.00 0.00 H new ATOM 611 N PRO A 45 0.425 1.396 8.380 1.00 0.00 N ATOM 612 CA PRO A 45 0.416 1.322 9.848 1.00 0.00 C ATOM 613 C PRO A 45 -0.946 0.899 10.413 1.00 0.00 C ATOM 614 O PRO A 45 -1.349 1.355 11.484 1.00 0.00 O ATOM 615 CB PRO A 45 0.751 2.756 10.291 1.00 0.00 C ATOM 616 CG PRO A 45 1.240 3.453 9.064 1.00 0.00 C ATOM 617 CD PRO A 45 0.560 2.780 7.909 1.00 0.00 C ATOM 0 HA PRO A 45 1.120 0.573 10.211 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -0.127 3.255 10.701 1.00 0.00 H new ATOM 0 HB3 PRO A 45 1.512 2.757 11.072 1.00 0.00 H new ATOM 0 HG2 PRO A 45 0.997 4.515 9.095 1.00 0.00 H new ATOM 0 HG3 PRO A 45 2.324 3.377 8.977 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -0.408 3.230 7.690 1.00 0.00 H new ATOM 0 HD3 PRO A 45 1.154 2.842 6.997 1.00 0.00 H new ATOM 625 N ALA A 46 -1.643 0.023 9.687 1.00 0.00 N ATOM 626 CA ALA A 46 -2.953 -0.478 10.101 1.00 0.00 C ATOM 627 C ALA A 46 -4.009 0.620 10.104 1.00 0.00 C ATOM 628 O ALA A 46 -3.690 1.809 10.120 1.00 0.00 O ATOM 629 CB ALA A 46 -2.867 -1.138 11.470 1.00 0.00 C ATOM 0 H ALA A 46 -1.316 -0.357 8.799 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.260 -1.224 9.368 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.852 -1.504 11.760 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -2.167 -1.973 11.428 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.520 -0.410 12.204 1.00 0.00 H new ATOM 635 N GLY A 47 -5.274 0.205 10.087 1.00 0.00 N ATOM 636 CA GLY A 47 -6.371 1.154 10.085 1.00 0.00 C ATOM 637 C GLY A 47 -6.612 1.756 8.715 1.00 0.00 C ATOM 638 O GLY A 47 -7.482 2.611 8.550 1.00 0.00 O ATOM 0 H GLY A 47 -5.557 -0.775 10.075 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -7.279 0.656 10.425 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -6.159 1.952 10.797 1.00 0.00 H new ATOM 642 N PHE A 48 -5.832 1.314 7.733 1.00 0.00 N ATOM 643 CA PHE A 48 -5.952 1.819 6.371 1.00 0.00 C ATOM 644 C PHE A 48 -6.199 0.684 5.379 1.00 0.00 C ATOM 645 O PHE A 48 -5.614 -0.393 5.495 1.00 0.00 O ATOM 646 CB PHE A 48 -4.676 2.569 5.980 1.00 0.00 C ATOM 647 CG PHE A 48 -4.162 3.504 7.040 1.00 0.00 C ATOM 648 CD1 PHE A 48 -5.016 4.365 7.713 1.00 0.00 C ATOM 649 CD2 PHE A 48 -2.816 3.524 7.356 1.00 0.00 C ATOM 650 CE1 PHE A 48 -4.534 5.226 8.680 1.00 0.00 C ATOM 651 CE2 PHE A 48 -2.329 4.382 8.322 1.00 0.00 C ATOM 652 CZ PHE A 48 -3.188 5.235 8.985 1.00 0.00 C ATOM 0 H PHE A 48 -5.109 0.605 7.857 1.00 0.00 H new ATOM 0 HA PHE A 48 -6.805 2.497 6.338 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -3.899 1.842 5.744 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -4.867 3.138 5.070 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -6.070 4.362 7.478 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -2.137 2.860 6.841 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -5.210 5.891 9.197 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -1.275 4.386 8.559 1.00 0.00 H new ATOM 0 HZ PHE A 48 -2.808 5.907 9.740 1.00 0.00 H new ATOM 662 N THR A 49 -7.055 0.942 4.395 1.00 0.00 N ATOM 663 CA THR A 49 -7.365 -0.048 3.368 1.00 0.00 C ATOM 664 C THR A 49 -6.799 0.391 2.023 1.00 0.00 C ATOM 665 O THR A 49 -6.490 1.565 1.831 1.00 0.00 O ATOM 666 CB THR A 49 -8.882 -0.270 3.231 1.00 0.00 C ATOM 667 OG1 THR A 49 -9.560 0.254 4.376 1.00 0.00 O ATOM 668 CG2 THR A 49 -9.200 -1.750 3.084 1.00 0.00 C ATOM 0 H THR A 49 -7.547 1.829 4.287 1.00 0.00 H new ATOM 0 HA THR A 49 -6.906 -0.988 3.675 1.00 0.00 H new ATOM 0 HB THR A 49 -9.223 0.252 2.337 1.00 0.00 H new ATOM 0 HG1 THR A 49 -9.415 1.222 4.428 1.00 0.00 H new ATOM 0 HG21 THR A 49 -10.278 -1.883 2.989 1.00 0.00 H new ATOM 0 HG22 THR A 49 -8.706 -2.142 2.195 1.00 0.00 H new ATOM 0 HG23 THR A 49 -8.844 -2.288 3.963 1.00 0.00 H new ATOM 676 N CYS A 50 -6.660 -0.553 1.096 1.00 0.00 N ATOM 677 CA CYS A 50 -6.117 -0.245 -0.223 1.00 0.00 C ATOM 678 C CYS A 50 -7.195 0.304 -1.149 1.00 0.00 C ATOM 679 O CYS A 50 -8.266 -0.283 -1.298 1.00 0.00 O ATOM 680 CB CYS A 50 -5.473 -1.489 -0.839 1.00 0.00 C ATOM 681 SG CYS A 50 -6.658 -2.769 -1.369 1.00 0.00 S ATOM 0 H CYS A 50 -6.914 -1.531 1.233 1.00 0.00 H new ATOM 0 HA CYS A 50 -5.354 0.524 -0.100 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -4.876 -1.186 -1.699 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -4.787 -1.925 -0.113 1.00 0.00 H new ATOM 686 N ASP A 51 -6.897 1.444 -1.765 1.00 0.00 N ATOM 687 CA ASP A 51 -7.826 2.095 -2.677 1.00 0.00 C ATOM 688 C ASP A 51 -7.192 2.278 -4.050 1.00 0.00 C ATOM 689 O ASP A 51 -6.039 1.896 -4.267 1.00 0.00 O ATOM 690 CB ASP A 51 -8.248 3.456 -2.118 1.00 0.00 C ATOM 691 CG ASP A 51 -9.503 3.375 -1.272 1.00 0.00 C ATOM 692 OD1 ASP A 51 -9.731 2.319 -0.644 1.00 0.00 O ATOM 693 OD2 ASP A 51 -10.259 4.369 -1.237 1.00 0.00 O ATOM 0 H ASP A 51 -6.012 1.937 -1.646 1.00 0.00 H new ATOM 0 HA ASP A 51 -8.706 1.460 -2.779 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -7.436 3.866 -1.518 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -8.415 4.148 -2.944 1.00 0.00 H new ATOM 698 N THR A 52 -7.957 2.866 -4.969 1.00 0.00 N ATOM 699 CA THR A 52 -7.489 3.111 -6.329 1.00 0.00 C ATOM 700 C THR A 52 -7.192 1.803 -7.055 1.00 0.00 C ATOM 701 O THR A 52 -6.602 1.803 -8.136 1.00 0.00 O ATOM 702 CB THR A 52 -6.229 3.997 -6.344 1.00 0.00 C ATOM 703 OG1 THR A 52 -6.266 4.920 -5.249 1.00 0.00 O ATOM 704 CG2 THR A 52 -6.121 4.764 -7.654 1.00 0.00 C ATOM 0 H THR A 52 -8.910 3.183 -4.792 1.00 0.00 H new ATOM 0 HA THR A 52 -8.293 3.634 -6.847 1.00 0.00 H new ATOM 0 HB THR A 52 -5.357 3.350 -6.246 1.00 0.00 H new ATOM 0 HG1 THR A 52 -5.646 4.623 -4.550 1.00 0.00 H new ATOM 0 HG21 THR A 52 -5.224 5.382 -7.641 1.00 0.00 H new ATOM 0 HG22 THR A 52 -6.064 4.060 -8.484 1.00 0.00 H new ATOM 0 HG23 THR A 52 -6.998 5.400 -7.777 1.00 0.00 H new ATOM 712 N GLN A 53 -7.607 0.689 -6.453 1.00 0.00 N ATOM 713 CA GLN A 53 -7.390 -0.631 -7.039 1.00 0.00 C ATOM 714 C GLN A 53 -5.905 -0.882 -7.283 1.00 0.00 C ATOM 715 O GLN A 53 -5.530 -1.812 -7.998 1.00 0.00 O ATOM 716 CB GLN A 53 -8.161 -0.760 -8.353 1.00 0.00 C ATOM 717 CG GLN A 53 -8.466 -2.197 -8.742 1.00 0.00 C ATOM 718 CD GLN A 53 -9.761 -2.326 -9.519 1.00 0.00 C ATOM 719 OE1 GLN A 53 -10.820 -1.901 -9.057 1.00 0.00 O ATOM 720 NE2 GLN A 53 -9.682 -2.914 -10.707 1.00 0.00 N ATOM 0 H GLN A 53 -8.096 0.676 -5.558 1.00 0.00 H new ATOM 0 HA GLN A 53 -7.755 -1.378 -6.334 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -9.097 -0.208 -8.271 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -7.584 -0.291 -9.150 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -7.645 -2.589 -9.342 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -8.524 -2.809 -7.842 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -8.783 -3.251 -11.050 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -10.521 -3.028 -11.276 1.00 0.00 H new ATOM 729 N LYS A 54 -5.067 -0.045 -6.685 1.00 0.00 N ATOM 730 CA LYS A 54 -3.623 -0.170 -6.835 1.00 0.00 C ATOM 731 C LYS A 54 -2.985 -0.633 -5.532 1.00 0.00 C ATOM 732 O LYS A 54 -2.045 -1.428 -5.538 1.00 0.00 O ATOM 733 CB LYS A 54 -3.021 1.168 -7.266 1.00 0.00 C ATOM 734 CG LYS A 54 -1.589 1.059 -7.765 1.00 0.00 C ATOM 735 CD LYS A 54 -0.731 2.203 -7.248 1.00 0.00 C ATOM 736 CE LYS A 54 -1.023 3.499 -7.988 1.00 0.00 C ATOM 737 NZ LYS A 54 -0.339 4.663 -7.361 1.00 0.00 N ATOM 0 H LYS A 54 -5.363 0.729 -6.091 1.00 0.00 H new ATOM 0 HA LYS A 54 -3.420 -0.916 -7.604 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -3.640 1.598 -8.054 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -3.052 1.859 -6.423 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -1.162 0.109 -7.444 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -1.581 1.060 -8.855 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -0.913 2.343 -6.182 1.00 0.00 H new ATOM 0 HD3 LYS A 54 0.323 1.948 -7.361 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -0.702 3.405 -9.025 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -2.099 3.675 -8.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -0.564 5.527 -7.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -0.664 4.769 -6.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 0.689 4.508 -7.370 1.00 0.00 H new ATOM 751 N GLY A 55 -3.506 -0.132 -4.417 1.00 0.00 N ATOM 752 CA GLY A 55 -2.980 -0.507 -3.121 1.00 0.00 C ATOM 753 C GLY A 55 -2.641 0.690 -2.256 1.00 0.00 C ATOM 754 O GLY A 55 -1.619 0.695 -1.569 1.00 0.00 O ATOM 0 H GLY A 55 -4.284 0.527 -4.389 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -3.711 -1.128 -2.603 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -2.086 -1.115 -3.259 1.00 0.00 H new ATOM 758 N THR A 56 -3.498 1.709 -2.281 1.00 0.00 N ATOM 759 CA THR A 56 -3.272 2.909 -1.482 1.00 0.00 C ATOM 760 C THR A 56 -3.986 2.808 -0.138 1.00 0.00 C ATOM 761 O THR A 56 -5.215 2.794 -0.080 1.00 0.00 O ATOM 762 CB THR A 56 -3.752 4.176 -2.213 1.00 0.00 C ATOM 763 OG1 THR A 56 -4.409 3.818 -3.434 1.00 0.00 O ATOM 764 CG2 THR A 56 -2.584 5.102 -2.517 1.00 0.00 C ATOM 0 H THR A 56 -4.349 1.727 -2.842 1.00 0.00 H new ATOM 0 HA THR A 56 -2.197 2.984 -1.320 1.00 0.00 H new ATOM 0 HB THR A 56 -4.452 4.699 -1.562 1.00 0.00 H new ATOM 0 HG1 THR A 56 -5.162 3.222 -3.238 1.00 0.00 H new ATOM 0 HG21 THR A 56 -2.949 5.990 -3.034 1.00 0.00 H new ATOM 0 HG22 THR A 56 -2.101 5.397 -1.585 1.00 0.00 H new ATOM 0 HG23 THR A 56 -1.864 4.584 -3.150 1.00 0.00 H new ATOM 772 N CYS A 57 -3.211 2.732 0.942 1.00 0.00 N ATOM 773 CA CYS A 57 -3.784 2.624 2.280 1.00 0.00 C ATOM 774 C CYS A 57 -4.141 3.993 2.841 1.00 0.00 C ATOM 775 O CYS A 57 -3.267 4.830 3.069 1.00 0.00 O ATOM 776 CB CYS A 57 -2.820 1.908 3.227 1.00 0.00 C ATOM 777 SG CYS A 57 -3.223 0.151 3.490 1.00 0.00 S ATOM 0 H CYS A 57 -2.191 2.743 0.917 1.00 0.00 H new ATOM 0 HA CYS A 57 -4.699 2.038 2.197 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -1.809 1.984 2.828 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -2.822 2.420 4.189 1.00 0.00 H new ATOM 782 N GLU A 58 -5.433 4.211 3.065 1.00 0.00 N ATOM 783 CA GLU A 58 -5.910 5.479 3.605 1.00 0.00 C ATOM 784 C GLU A 58 -7.260 5.310 4.295 1.00 0.00 C ATOM 785 O GLU A 58 -8.310 5.584 3.711 1.00 0.00 O ATOM 786 CB GLU A 58 -6.012 6.529 2.496 1.00 0.00 C ATOM 787 CG GLU A 58 -6.291 5.941 1.122 1.00 0.00 C ATOM 788 CD GLU A 58 -6.094 6.947 0.004 1.00 0.00 C ATOM 789 OE1 GLU A 58 -5.364 7.938 0.218 1.00 0.00 O ATOM 790 OE2 GLU A 58 -6.670 6.744 -1.086 1.00 0.00 O ATOM 0 H GLU A 58 -6.167 3.527 2.881 1.00 0.00 H new ATOM 0 HA GLU A 58 -5.188 5.819 4.348 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -6.804 7.234 2.747 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -5.081 7.095 2.457 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -5.634 5.087 0.957 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -7.314 5.567 1.092 1.00 0.00 H new ATOM 797 N GLN A 59 -7.215 4.861 5.546 1.00 0.00 N ATOM 798 CA GLN A 59 -8.418 4.651 6.348 1.00 0.00 C ATOM 799 C GLN A 59 -9.315 3.576 5.741 1.00 0.00 C ATOM 800 O GLN A 59 -9.156 3.199 4.580 1.00 0.00 O ATOM 801 CB GLN A 59 -9.195 5.961 6.502 1.00 0.00 C ATOM 802 CG GLN A 59 -8.938 6.667 7.823 1.00 0.00 C ATOM 803 CD GLN A 59 -8.056 7.890 7.668 1.00 0.00 C ATOM 804 OE1 GLN A 59 -8.406 8.983 8.113 1.00 0.00 O ATOM 805 NE2 GLN A 59 -6.902 7.713 7.035 1.00 0.00 N ATOM 0 H GLN A 59 -6.347 4.633 6.032 1.00 0.00 H new ATOM 0 HA GLN A 59 -8.101 4.308 7.333 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -8.929 6.630 5.684 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -10.261 5.754 6.411 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -9.890 6.964 8.264 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -8.468 5.971 8.518 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -6.650 6.790 6.682 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -6.267 8.500 6.902 1.00 0.00 H new ATOM 814 N LYS A 60 -10.256 3.086 6.543 1.00 0.00 N ATOM 815 CA LYS A 60 -11.182 2.051 6.098 1.00 0.00 C ATOM 816 C LYS A 60 -12.021 2.537 4.920 1.00 0.00 C ATOM 817 O LYS A 60 -12.524 3.661 4.926 1.00 0.00 O ATOM 818 CB LYS A 60 -12.094 1.622 7.249 1.00 0.00 C ATOM 819 CG LYS A 60 -12.862 2.772 7.880 1.00 0.00 C ATOM 820 CD LYS A 60 -13.450 2.379 9.227 1.00 0.00 C ATOM 821 CE LYS A 60 -14.650 1.458 9.067 1.00 0.00 C ATOM 822 NZ LYS A 60 -15.528 1.877 7.939 1.00 0.00 N ATOM 0 H LYS A 60 -10.397 3.390 7.506 1.00 0.00 H new ATOM 0 HA LYS A 60 -10.595 1.193 5.770 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -12.804 0.881 6.882 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -11.492 1.134 8.016 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -12.198 3.627 8.007 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -13.663 3.087 7.211 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -12.687 1.883 9.827 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -13.749 3.276 9.770 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -14.304 0.438 8.898 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -15.227 1.450 9.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -16.440 1.383 8.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -15.686 2.904 7.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -15.071 1.638 7.036 1.00 0.00 H new ATOM 836 N LEU A 61 -12.166 1.683 3.911 1.00 0.00 N ATOM 837 CA LEU A 61 -12.944 2.024 2.726 1.00 0.00 C ATOM 838 C LEU A 61 -13.732 0.818 2.224 1.00 0.00 C ATOM 839 O LEU A 61 -14.919 0.677 2.518 1.00 0.00 O ATOM 840 CB LEU A 61 -12.025 2.550 1.618 1.00 0.00 C ATOM 841 CG LEU A 61 -12.448 3.884 0.995 1.00 0.00 C ATOM 842 CD1 LEU A 61 -13.838 3.775 0.386 1.00 0.00 C ATOM 843 CD2 LEU A 61 -12.404 4.997 2.032 1.00 0.00 C ATOM 0 H LEU A 61 -11.755 0.750 3.891 1.00 0.00 H new ATOM 0 HA LEU A 61 -13.652 2.806 3.001 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -11.020 2.660 2.024 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -11.969 1.801 0.828 1.00 0.00 H new ATOM 0 HG LEU A 61 -11.744 4.128 0.199 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -14.120 4.733 -0.051 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -13.837 3.009 -0.389 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -14.555 3.505 1.161 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -12.708 5.937 1.570 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -13.083 4.759 2.851 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -11.390 5.094 2.419 1.00 0.00 H new ATOM 855 N ALA A 62 -13.067 -0.049 1.464 1.00 0.00 N ATOM 856 CA ALA A 62 -13.712 -1.241 0.923 1.00 0.00 C ATOM 857 C ALA A 62 -12.686 -2.228 0.371 1.00 0.00 C ATOM 858 O ALA A 62 -13.024 -3.367 0.048 1.00 0.00 O ATOM 859 CB ALA A 62 -14.706 -0.855 -0.162 1.00 0.00 C ATOM 0 H ALA A 62 -12.084 0.052 1.210 1.00 0.00 H new ATOM 0 HA ALA A 62 -14.245 -1.732 1.737 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -15.180 -1.753 -0.557 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -15.467 -0.198 0.259 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -14.184 -0.337 -0.966 1.00 0.00 H new ATOM 865 N ALA A 63 -11.437 -1.779 0.261 1.00 0.00 N ATOM 866 CA ALA A 63 -10.356 -2.616 -0.256 1.00 0.00 C ATOM 867 C ALA A 63 -10.600 -2.987 -1.716 1.00 0.00 C ATOM 868 O ALA A 63 -11.494 -3.775 -2.026 1.00 0.00 O ATOM 869 CB ALA A 63 -10.197 -3.871 0.591 1.00 0.00 C ATOM 0 H ALA A 63 -11.148 -0.837 0.524 1.00 0.00 H new ATOM 0 HA ALA A 63 -9.432 -2.041 -0.202 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -9.387 -4.481 0.190 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -9.965 -3.590 1.618 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -11.125 -4.442 0.572 1.00 0.00 H new ATOM 875 N ALA A 64 -9.798 -2.411 -2.608 1.00 0.00 N ATOM 876 CA ALA A 64 -9.922 -2.675 -4.037 1.00 0.00 C ATOM 877 C ALA A 64 -11.334 -2.372 -4.527 1.00 0.00 C ATOM 878 O ALA A 64 -12.111 -3.282 -4.819 1.00 0.00 O ATOM 879 CB ALA A 64 -9.548 -4.117 -4.345 1.00 0.00 C ATOM 0 H ALA A 64 -9.054 -1.757 -2.365 1.00 0.00 H new ATOM 0 HA ALA A 64 -9.233 -2.017 -4.565 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -9.646 -4.298 -5.415 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -8.518 -4.299 -4.039 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -10.212 -4.789 -3.801 1.00 0.00 H new ATOM 885 N LEU A 65 -11.659 -1.085 -4.611 1.00 0.00 N ATOM 886 CA LEU A 65 -12.979 -0.657 -5.062 1.00 0.00 C ATOM 887 C LEU A 65 -13.100 -0.768 -6.578 1.00 0.00 C ATOM 888 O LEU A 65 -12.330 -0.157 -7.320 1.00 0.00 O ATOM 889 CB LEU A 65 -13.256 0.781 -4.619 1.00 0.00 C ATOM 890 CG LEU A 65 -12.141 1.783 -4.924 1.00 0.00 C ATOM 891 CD1 LEU A 65 -12.727 3.134 -5.305 1.00 0.00 C ATOM 892 CD2 LEU A 65 -11.209 1.923 -3.730 1.00 0.00 C ATOM 0 H LEU A 65 -11.027 -0.321 -4.373 1.00 0.00 H new ATOM 0 HA LEU A 65 -13.719 -1.316 -4.608 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -14.172 1.123 -5.101 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -13.441 0.784 -3.545 1.00 0.00 H new ATOM 0 HG LEU A 65 -11.564 1.408 -5.769 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -11.919 3.834 -5.518 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -13.354 3.022 -6.190 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -13.329 3.515 -4.480 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -10.422 2.640 -3.965 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -11.774 2.274 -2.867 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -10.762 0.955 -3.502 1.00 0.00 H new ATOM 904 N GLU A 66 -14.073 -1.552 -7.029 1.00 0.00 N ATOM 905 CA GLU A 66 -14.302 -1.748 -8.456 1.00 0.00 C ATOM 906 C GLU A 66 -15.702 -1.284 -8.846 1.00 0.00 C ATOM 907 O GLU A 66 -16.012 -1.135 -10.029 1.00 0.00 O ATOM 908 CB GLU A 66 -14.117 -3.222 -8.822 1.00 0.00 C ATOM 909 CG GLU A 66 -14.078 -3.480 -10.319 1.00 0.00 C ATOM 910 CD GLU A 66 -15.386 -4.036 -10.848 1.00 0.00 C ATOM 911 OE1 GLU A 66 -15.812 -5.109 -10.369 1.00 0.00 O ATOM 912 OE2 GLU A 66 -15.984 -3.400 -11.740 1.00 0.00 O ATOM 0 H GLU A 66 -14.717 -2.063 -6.426 1.00 0.00 H new ATOM 0 HA GLU A 66 -13.574 -1.151 -9.006 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -13.191 -3.584 -8.376 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -14.930 -3.801 -8.384 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -13.846 -2.550 -10.838 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -13.273 -4.180 -10.543 1.00 0.00 H new ATOM 919 N HIS A 67 -16.544 -1.057 -7.842 1.00 0.00 N ATOM 920 CA HIS A 67 -17.913 -0.610 -8.076 1.00 0.00 C ATOM 921 C HIS A 67 -18.042 0.893 -7.850 1.00 0.00 C ATOM 922 O HIS A 67 -17.061 1.571 -7.545 1.00 0.00 O ATOM 923 CB HIS A 67 -18.886 -1.359 -7.160 1.00 0.00 C ATOM 924 CG HIS A 67 -18.271 -1.818 -5.874 1.00 0.00 C ATOM 925 ND1 HIS A 67 -17.714 -0.954 -4.954 1.00 0.00 N ATOM 926 CD2 HIS A 67 -18.124 -3.061 -5.356 1.00 0.00 C ATOM 927 CE1 HIS A 67 -17.251 -1.645 -3.927 1.00 0.00 C ATOM 928 NE2 HIS A 67 -17.488 -2.925 -4.147 1.00 0.00 N ATOM 0 H HIS A 67 -16.302 -1.175 -6.858 1.00 0.00 H new ATOM 0 HA HIS A 67 -18.163 -0.828 -9.114 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -19.733 -0.710 -6.936 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -19.280 -2.224 -7.693 1.00 0.00 H new ATOM 0 HD2 HIS A 67 -18.447 -3.986 -5.810 1.00 0.00 H new ATOM 0 HE1 HIS A 67 -16.762 -1.233 -3.056 1.00 0.00 H new ATOM 0 HE2 HIS A 67 -17.239 -3.690 -3.520 1.00 0.00 H new ATOM 937 N HIS A 68 -19.259 1.406 -8.002 1.00 0.00 N ATOM 938 CA HIS A 68 -19.519 2.828 -7.815 1.00 0.00 C ATOM 939 C HIS A 68 -20.525 3.052 -6.691 1.00 0.00 C ATOM 940 O HIS A 68 -20.223 3.713 -5.697 1.00 0.00 O ATOM 941 CB HIS A 68 -20.039 3.448 -9.114 1.00 0.00 C ATOM 942 CG HIS A 68 -19.754 4.913 -9.236 1.00 0.00 C ATOM 943 ND1 HIS A 68 -20.630 5.804 -9.820 1.00 0.00 N ATOM 944 CD2 HIS A 68 -18.681 5.644 -8.848 1.00 0.00 C ATOM 945 CE1 HIS A 68 -20.109 7.018 -9.786 1.00 0.00 C ATOM 946 NE2 HIS A 68 -18.928 6.948 -9.202 1.00 0.00 N ATOM 0 H HIS A 68 -20.081 0.857 -8.254 1.00 0.00 H new ATOM 0 HA HIS A 68 -18.581 3.312 -7.541 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -19.590 2.928 -9.960 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -21.116 3.289 -9.177 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -17.797 5.271 -8.353 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -20.571 7.915 -10.171 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -18.300 7.735 -9.040 1.00 0.00 H new ATOM 955 N HIS A 69 -21.721 2.496 -6.854 1.00 0.00 N ATOM 956 CA HIS A 69 -22.771 2.632 -5.852 1.00 0.00 C ATOM 957 C HIS A 69 -22.671 1.522 -4.810 1.00 0.00 C ATOM 958 O HIS A 69 -22.388 0.370 -5.142 1.00 0.00 O ATOM 959 CB HIS A 69 -24.148 2.604 -6.519 1.00 0.00 C ATOM 960 CG HIS A 69 -24.379 3.745 -7.460 1.00 0.00 C ATOM 961 ND1 HIS A 69 -24.278 5.067 -7.080 1.00 0.00 N ATOM 962 CD2 HIS A 69 -24.706 3.758 -8.774 1.00 0.00 C ATOM 963 CE1 HIS A 69 -24.535 5.843 -8.119 1.00 0.00 C ATOM 964 NE2 HIS A 69 -24.797 5.073 -9.158 1.00 0.00 N ATOM 0 H HIS A 69 -21.987 1.947 -7.671 1.00 0.00 H new ATOM 0 HA HIS A 69 -22.641 3.590 -5.349 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -24.260 1.666 -7.063 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -24.917 2.619 -5.747 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -24.866 2.895 -9.403 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -24.531 6.923 -8.118 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -25.030 5.402 -10.095 1.00 0.00 H new ATOM 973 N HIS A 70 -22.902 1.875 -3.549 1.00 0.00 N ATOM 974 CA HIS A 70 -22.835 0.908 -2.459 1.00 0.00 C ATOM 975 C HIS A 70 -23.556 1.431 -1.221 1.00 0.00 C ATOM 976 O HIS A 70 -23.584 2.636 -0.969 1.00 0.00 O ATOM 977 CB HIS A 70 -21.378 0.596 -2.116 1.00 0.00 C ATOM 978 CG HIS A 70 -21.102 -0.866 -1.946 1.00 0.00 C ATOM 979 ND1 HIS A 70 -21.410 -1.808 -2.906 1.00 0.00 N ATOM 980 CD2 HIS A 70 -20.541 -1.548 -0.919 1.00 0.00 C ATOM 981 CE1 HIS A 70 -21.051 -3.005 -2.476 1.00 0.00 C ATOM 982 NE2 HIS A 70 -20.521 -2.874 -1.274 1.00 0.00 N ATOM 0 H HIS A 70 -23.137 2.824 -3.257 1.00 0.00 H new ATOM 0 HA HIS A 70 -23.330 -0.006 -2.788 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -20.736 0.989 -2.904 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -21.110 1.117 -1.197 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -20.177 -1.127 0.007 1.00 0.00 H new ATOM 0 HE1 HIS A 70 -21.171 -3.933 -3.016 1.00 0.00 H new ATOM 0 HE2 HIS A 70 -20.156 -3.635 -0.702 1.00 0.00 H new ATOM 991 N HIS A 71 -24.137 0.515 -0.452 1.00 0.00 N ATOM 992 CA HIS A 71 -24.859 0.880 0.762 1.00 0.00 C ATOM 993 C HIS A 71 -24.409 0.021 1.940 1.00 0.00 C ATOM 994 O HIS A 71 -24.680 -1.179 1.984 1.00 0.00 O ATOM 995 CB HIS A 71 -26.367 0.726 0.553 1.00 0.00 C ATOM 996 CG HIS A 71 -26.836 1.167 -0.799 1.00 0.00 C ATOM 997 ND1 HIS A 71 -27.231 0.286 -1.784 1.00 0.00 N ATOM 998 CD2 HIS A 71 -26.973 2.406 -1.329 1.00 0.00 C ATOM 999 CE1 HIS A 71 -27.589 0.963 -2.860 1.00 0.00 C ATOM 1000 NE2 HIS A 71 -27.443 2.251 -2.610 1.00 0.00 N ATOM 0 H HIS A 71 -24.122 -0.486 -0.648 1.00 0.00 H new ATOM 0 HA HIS A 71 -24.636 1.923 0.986 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -26.640 -0.319 0.699 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -26.891 1.302 1.315 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -26.753 3.341 -0.836 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -27.941 0.535 -3.787 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -27.646 3.008 -3.262 1.00 0.00 H new ATOM 1009 N HIS A 72 -23.721 0.643 2.892 1.00 0.00 N ATOM 1010 CA HIS A 72 -23.234 -0.064 4.071 1.00 0.00 C ATOM 1011 C HIS A 72 -23.699 0.627 5.350 1.00 0.00 C ATOM 1012 O HIS A 72 -24.020 -0.086 6.323 1.00 0.00 O ATOM 1013 CB HIS A 72 -21.706 -0.146 4.048 1.00 0.00 C ATOM 1014 CG HIS A 72 -21.186 -1.460 3.555 1.00 0.00 C ATOM 1015 ND1 HIS A 72 -21.836 -2.217 2.602 1.00 0.00 N ATOM 1016 CD2 HIS A 72 -20.069 -2.153 3.886 1.00 0.00 C ATOM 1017 CE1 HIS A 72 -21.143 -3.318 2.370 1.00 0.00 C ATOM 1018 NE2 HIS A 72 -20.068 -3.302 3.135 1.00 0.00 N ATOM 1019 OXT HIS A 72 -23.737 1.875 5.366 1.00 0.00 O ATOM 0 H HIS A 72 -23.488 1.636 2.870 1.00 0.00 H new ATOM 0 HA HIS A 72 -23.645 -1.073 4.054 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -21.317 0.651 3.414 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -21.325 0.032 5.054 1.00 0.00 H new ATOM 0 HD1 HIS A 72 -22.714 -1.966 2.148 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -19.320 -1.857 4.606 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -21.411 -4.098 1.673 1.00 0.00 H new TER 1028 HIS A 72