USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 358 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 49 CYS SG : rot 158:sc= -2.04 USER MOD Set 1.2: A 51 HIS :FLIP no HE2:sc= -1.31 F(o=-9.7,f=-8.4) USER MOD Set 1.3: A 52 CYS SG : rot -60:sc= -0.395 USER MOD Set 1.4: A 74 HIS : +bothHN:sc= -2.12! C(o=-8.4!,f=-11!) USER MOD Set 1.5: A 77 CYS SG : rot -169:sc= -2.51 USER MOD Set 2.1: A 36 HIS : +bothHN:sc= 0.863 K(o=-6.1,f=-12!) USER MOD Set 2.2: A 66 CYS SG : rot -151:sc= -2.46 USER MOD Set 2.3: A 69 CYS SG : rot 160:sc= -1.2! USER MOD Set 2.4: A 85 CYS SG : rot 53:sc= -3.3 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -169:sc=-0.00267 (180deg=-0.0993) USER MOD Single : A 45 GLN : amide:sc= -1.14 X(o=-1.1,f=-0.7) USER MOD Single : A 47 THR OG1 : rot -163:sc= 0.138 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 62:sc= 0.211 USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 78 HIS : no HD1:sc= -4.21! C(o=-4.2!,f=-8.3!) USER MOD Single : A 82 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 35 0.343 -6.963 -8.465 1.00 0.00 N ATOM 60 CA GLY A 35 0.212 -6.106 -7.302 1.00 0.00 C ATOM 61 C GLY A 35 -0.502 -6.792 -6.154 1.00 0.00 C ATOM 62 O GLY A 35 -0.935 -7.938 -6.278 1.00 0.00 O ATOM 0 HA2 GLY A 35 1.202 -5.791 -6.973 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.334 -5.204 -7.579 1.00 0.00 H new ATOM 66 N HIS A 36 -0.623 -6.090 -5.031 1.00 0.00 N ATOM 67 CA HIS A 36 -1.288 -6.640 -3.855 1.00 0.00 C ATOM 68 C HIS A 36 -2.748 -6.965 -4.158 1.00 0.00 C ATOM 69 O HIS A 36 -3.223 -6.755 -5.274 1.00 0.00 O ATOM 70 CB HIS A 36 -1.205 -5.654 -2.689 1.00 0.00 C ATOM 71 CG HIS A 36 0.177 -5.499 -2.133 1.00 0.00 C ATOM 72 ND1 HIS A 36 0.493 -5.766 -0.818 1.00 0.00 N ATOM 73 CD2 HIS A 36 1.329 -5.103 -2.723 1.00 0.00 C ATOM 74 CE1 HIS A 36 1.780 -5.540 -0.622 1.00 0.00 C ATOM 75 NE2 HIS A 36 2.310 -5.137 -1.763 1.00 0.00 N ATOM 0 H HIS A 36 -0.270 -5.141 -4.911 1.00 0.00 H new ATOM 0 HA HIS A 36 -0.778 -7.563 -3.578 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -1.566 -4.680 -3.021 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -1.872 -5.987 -1.894 1.00 0.00 H new ATOM 0 HD1 HIS A 36 -0.164 -6.088 -0.107 1.00 0.00 H new ATOM 0 HD2 HIS A 36 1.453 -4.814 -3.756 1.00 0.00 H new ATOM 0 HE1 HIS A 36 2.308 -5.664 0.312 1.00 0.00 H new ATOM 0 HE2 HIS A 36 3.289 -4.891 -1.907 1.00 0.00 H new ATOM 83 N LYS A 37 -3.454 -7.480 -3.158 1.00 0.00 N ATOM 84 CA LYS A 37 -4.860 -7.835 -3.316 1.00 0.00 C ATOM 85 C LYS A 37 -5.764 -6.721 -2.796 1.00 0.00 C ATOM 86 O LYS A 37 -6.653 -6.961 -1.980 1.00 0.00 O ATOM 87 CB LYS A 37 -5.164 -9.140 -2.578 1.00 0.00 C ATOM 88 CG LYS A 37 -4.528 -10.363 -3.217 1.00 0.00 C ATOM 89 CD LYS A 37 -4.896 -11.635 -2.473 1.00 0.00 C ATOM 90 CE LYS A 37 -6.340 -12.036 -2.733 1.00 0.00 C ATOM 91 NZ LYS A 37 -6.475 -12.847 -3.975 1.00 0.00 N ATOM 0 H LYS A 37 -3.076 -7.661 -2.228 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.057 -7.972 -4.379 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.815 -9.055 -1.549 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.244 -9.282 -2.538 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -4.850 -10.441 -4.255 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -3.444 -10.247 -3.228 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -4.232 -12.443 -2.781 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -4.745 -11.489 -1.403 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -6.717 -12.606 -1.884 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -6.956 -11.141 -2.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -7.474 -13.100 -4.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -6.139 -12.294 -4.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -5.907 -13.714 -3.887 1.00 0.00 H new ATOM 105 N PHE A 38 -5.531 -5.504 -3.275 1.00 0.00 N ATOM 106 CA PHE A 38 -6.324 -4.354 -2.858 1.00 0.00 C ATOM 107 C PHE A 38 -7.802 -4.570 -3.173 1.00 0.00 C ATOM 108 O PHE A 38 -8.163 -5.476 -3.926 1.00 0.00 O ATOM 109 CB PHE A 38 -5.824 -3.084 -3.550 1.00 0.00 C ATOM 110 CG PHE A 38 -4.361 -2.822 -3.337 1.00 0.00 C ATOM 111 CD1 PHE A 38 -3.888 -2.426 -2.096 1.00 0.00 C ATOM 112 CD2 PHE A 38 -3.458 -2.970 -4.377 1.00 0.00 C ATOM 113 CE1 PHE A 38 -2.542 -2.185 -1.895 1.00 0.00 C ATOM 114 CE2 PHE A 38 -2.110 -2.730 -4.182 1.00 0.00 C ATOM 115 CZ PHE A 38 -1.652 -2.336 -2.940 1.00 0.00 C ATOM 0 H PHE A 38 -4.799 -5.289 -3.952 1.00 0.00 H new ATOM 0 HA PHE A 38 -6.213 -4.239 -1.780 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.019 -3.162 -4.620 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.395 -2.231 -3.183 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.580 -2.304 -1.276 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -3.811 -3.276 -5.351 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.187 -1.879 -0.922 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.416 -2.851 -5.001 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.600 -2.146 -2.786 1.00 0.00 H new ATOM 125 N THR A 39 -8.654 -3.731 -2.591 1.00 0.00 N ATOM 126 CA THR A 39 -10.092 -3.830 -2.808 1.00 0.00 C ATOM 127 C THR A 39 -10.787 -2.510 -2.494 1.00 0.00 C ATOM 128 O THR A 39 -10.955 -2.148 -1.330 1.00 0.00 O ATOM 129 CB THR A 39 -10.714 -4.943 -1.944 1.00 0.00 C ATOM 130 OG1 THR A 39 -12.142 -4.888 -2.029 1.00 0.00 O ATOM 131 CG2 THR A 39 -10.282 -4.808 -0.492 1.00 0.00 C ATOM 0 H THR A 39 -8.373 -2.976 -1.966 1.00 0.00 H new ATOM 0 HA THR A 39 -10.238 -4.073 -3.861 1.00 0.00 H new ATOM 0 HB THR A 39 -10.364 -5.904 -2.322 1.00 0.00 H new ATOM 0 HG1 THR A 39 -12.530 -5.600 -1.478 1.00 0.00 H new ATOM 0 HG21 THR A 39 -10.734 -5.605 0.098 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.196 -4.880 -0.427 1.00 0.00 H new ATOM 0 HG23 THR A 39 -10.605 -3.842 -0.104 1.00 0.00 H new ATOM 139 N ALA A 40 -11.190 -1.796 -3.539 1.00 0.00 N ATOM 140 CA ALA A 40 -11.870 -0.517 -3.374 1.00 0.00 C ATOM 141 C ALA A 40 -12.939 -0.600 -2.290 1.00 0.00 C ATOM 142 O ALA A 40 -13.955 -1.275 -2.458 1.00 0.00 O ATOM 143 CB ALA A 40 -12.485 -0.073 -4.693 1.00 0.00 C ATOM 0 H ALA A 40 -11.058 -2.081 -4.509 1.00 0.00 H new ATOM 0 HA ALA A 40 -11.132 0.222 -3.063 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -12.990 0.883 -4.556 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -11.701 0.035 -5.442 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -13.206 -0.819 -5.028 1.00 0.00 H new ATOM 149 N ARG A 41 -12.704 0.090 -1.180 1.00 0.00 N ATOM 150 CA ARG A 41 -13.646 0.093 -0.067 1.00 0.00 C ATOM 151 C ARG A 41 -13.809 1.499 0.504 1.00 0.00 C ATOM 152 O ARG A 41 -12.829 2.217 0.701 1.00 0.00 O ATOM 153 CB ARG A 41 -13.176 -0.864 1.030 1.00 0.00 C ATOM 154 CG ARG A 41 -11.885 -0.430 1.704 1.00 0.00 C ATOM 155 CD ARG A 41 -11.334 -1.522 2.608 1.00 0.00 C ATOM 156 NE ARG A 41 -11.940 -1.489 3.936 1.00 0.00 N ATOM 157 CZ ARG A 41 -12.015 -2.547 4.736 1.00 0.00 C ATOM 158 NH1 ARG A 41 -11.524 -3.715 4.344 1.00 0.00 N ATOM 159 NH2 ARG A 41 -12.581 -2.438 5.931 1.00 0.00 N ATOM 0 H ARG A 41 -11.869 0.655 -1.027 1.00 0.00 H new ATOM 0 HA ARG A 41 -14.613 -0.242 -0.442 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -13.958 -0.951 1.784 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -13.036 -1.856 0.600 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -11.145 -0.176 0.945 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -12.064 0.472 2.289 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -11.513 -2.495 2.152 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -10.254 -1.407 2.699 1.00 0.00 H new ATOM 0 HE ARG A 41 -12.327 -0.605 4.268 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -11.087 -3.803 3.426 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -11.583 -4.526 4.960 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -12.959 -1.541 6.236 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -12.638 -3.251 6.544 1.00 0.00 H new ATOM 173 N PHE A 42 -15.053 1.884 0.768 1.00 0.00 N ATOM 174 CA PHE A 42 -15.345 3.204 1.315 1.00 0.00 C ATOM 175 C PHE A 42 -14.452 3.504 2.515 1.00 0.00 C ATOM 176 O PHE A 42 -14.040 2.598 3.239 1.00 0.00 O ATOM 177 CB PHE A 42 -16.817 3.296 1.723 1.00 0.00 C ATOM 178 CG PHE A 42 -17.762 2.775 0.680 1.00 0.00 C ATOM 179 CD1 PHE A 42 -18.070 3.535 -0.437 1.00 0.00 C ATOM 180 CD2 PHE A 42 -18.344 1.524 0.815 1.00 0.00 C ATOM 181 CE1 PHE A 42 -18.940 3.057 -1.399 1.00 0.00 C ATOM 182 CE2 PHE A 42 -19.215 1.042 -0.143 1.00 0.00 C ATOM 183 CZ PHE A 42 -19.513 1.809 -1.252 1.00 0.00 C ATOM 0 H PHE A 42 -15.875 1.301 0.612 1.00 0.00 H new ATOM 0 HA PHE A 42 -15.144 3.944 0.541 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -16.965 2.737 2.647 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -17.062 4.336 1.937 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -17.625 4.512 -0.557 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -18.114 0.919 1.679 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -19.172 3.659 -2.265 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -19.662 0.066 -0.025 1.00 0.00 H new ATOM 0 HZ PHE A 42 -20.193 1.434 -2.003 1.00 0.00 H new ATOM 193 N PHE A 43 -14.157 4.784 2.720 1.00 0.00 N ATOM 194 CA PHE A 43 -13.312 5.205 3.831 1.00 0.00 C ATOM 195 C PHE A 43 -14.002 6.285 4.660 1.00 0.00 C ATOM 196 O PHE A 43 -13.880 7.476 4.374 1.00 0.00 O ATOM 197 CB PHE A 43 -11.970 5.725 3.311 1.00 0.00 C ATOM 198 CG PHE A 43 -10.912 4.664 3.216 1.00 0.00 C ATOM 199 CD1 PHE A 43 -10.663 3.817 4.284 1.00 0.00 C ATOM 200 CD2 PHE A 43 -10.166 4.512 2.058 1.00 0.00 C ATOM 201 CE1 PHE A 43 -9.690 2.839 4.200 1.00 0.00 C ATOM 202 CE2 PHE A 43 -9.192 3.536 1.968 1.00 0.00 C ATOM 203 CZ PHE A 43 -8.953 2.699 3.041 1.00 0.00 C ATOM 0 H PHE A 43 -14.491 5.547 2.131 1.00 0.00 H new ATOM 0 HA PHE A 43 -13.135 4.339 4.469 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -12.118 6.168 2.326 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -11.618 6.520 3.969 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -11.236 3.922 5.193 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -10.348 5.164 1.216 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -9.506 2.185 5.040 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -8.618 3.427 1.060 1.00 0.00 H new ATOM 0 HZ PHE A 43 -8.191 1.937 2.973 1.00 0.00 H new ATOM 213 N LYS A 44 -14.726 5.859 5.689 1.00 0.00 N ATOM 214 CA LYS A 44 -15.436 6.787 6.561 1.00 0.00 C ATOM 215 C LYS A 44 -14.463 7.742 7.246 1.00 0.00 C ATOM 216 O LYS A 44 -14.825 8.866 7.594 1.00 0.00 O ATOM 217 CB LYS A 44 -16.238 6.018 7.614 1.00 0.00 C ATOM 218 CG LYS A 44 -17.569 5.495 7.102 1.00 0.00 C ATOM 219 CD LYS A 44 -18.192 4.509 8.076 1.00 0.00 C ATOM 220 CE LYS A 44 -19.548 4.025 7.588 1.00 0.00 C ATOM 221 NZ LYS A 44 -20.569 5.109 7.621 1.00 0.00 N ATOM 0 H LYS A 44 -14.837 4.877 5.940 1.00 0.00 H new ATOM 0 HA LYS A 44 -16.121 7.372 5.947 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -15.641 5.179 7.972 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -16.418 6.670 8.469 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -18.251 6.330 6.941 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -17.424 5.011 6.136 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -17.526 3.656 8.208 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -18.303 4.981 9.052 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -19.454 3.646 6.570 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -19.881 3.193 8.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -21.513 4.702 7.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -20.546 5.579 8.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -20.362 5.804 6.875 1.00 0.00 H new ATOM 235 N GLN A 45 -13.229 7.288 7.434 1.00 0.00 N ATOM 236 CA GLN A 45 -12.205 8.104 8.076 1.00 0.00 C ATOM 237 C GLN A 45 -11.008 8.302 7.151 1.00 0.00 C ATOM 238 O GLN A 45 -10.772 7.525 6.226 1.00 0.00 O ATOM 239 CB GLN A 45 -11.751 7.454 9.384 1.00 0.00 C ATOM 240 CG GLN A 45 -12.688 7.718 10.551 1.00 0.00 C ATOM 241 CD GLN A 45 -12.756 9.185 10.926 1.00 0.00 C ATOM 242 OE1 GLN A 45 -13.718 9.879 10.594 1.00 0.00 O ATOM 243 NE2 GLN A 45 -11.731 9.667 11.620 1.00 0.00 N ATOM 0 H GLN A 45 -12.914 6.360 7.151 1.00 0.00 H new ATOM 0 HA GLN A 45 -12.638 9.080 8.295 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -11.665 6.378 9.234 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -10.757 7.822 9.637 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -13.687 7.366 10.296 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -12.357 7.141 11.415 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -10.955 9.056 11.874 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -11.720 10.648 11.899 1.00 0.00 H new ATOM 252 N PRO A 46 -10.234 9.368 7.405 1.00 0.00 N ATOM 253 CA PRO A 46 -9.049 9.694 6.606 1.00 0.00 C ATOM 254 C PRO A 46 -7.915 8.697 6.819 1.00 0.00 C ATOM 255 O PRO A 46 -7.565 8.371 7.954 1.00 0.00 O ATOM 256 CB PRO A 46 -8.646 11.079 7.118 1.00 0.00 C ATOM 257 CG PRO A 46 -9.187 11.143 8.504 1.00 0.00 C ATOM 258 CD PRO A 46 -10.456 10.337 8.491 1.00 0.00 C ATOM 0 HA PRO A 46 -9.257 9.664 5.537 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -7.563 11.204 7.110 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -9.063 11.869 6.493 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -8.474 10.736 9.221 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -9.382 12.174 8.799 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -10.625 9.839 9.446 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -11.328 10.963 8.299 1.00 0.00 H new ATOM 266 N THR A 47 -7.342 8.215 5.720 1.00 0.00 N ATOM 267 CA THR A 47 -6.248 7.254 5.786 1.00 0.00 C ATOM 268 C THR A 47 -4.944 7.872 5.295 1.00 0.00 C ATOM 269 O THR A 47 -4.926 9.002 4.808 1.00 0.00 O ATOM 270 CB THR A 47 -6.553 5.996 4.951 1.00 0.00 C ATOM 271 OG1 THR A 47 -7.958 5.720 4.978 1.00 0.00 O ATOM 272 CG2 THR A 47 -5.785 4.795 5.482 1.00 0.00 C ATOM 0 H THR A 47 -7.618 8.475 4.773 1.00 0.00 H new ATOM 0 HA THR A 47 -6.141 6.969 6.833 1.00 0.00 H new ATOM 0 HB THR A 47 -6.239 6.183 3.924 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.115 4.795 4.694 1.00 0.00 H new ATOM 0 HG21 THR A 47 -6.016 3.919 4.877 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.715 4.997 5.434 1.00 0.00 H new ATOM 0 HG23 THR A 47 -6.073 4.608 6.517 1.00 0.00 H new ATOM 280 N PHE A 48 -3.854 7.124 5.427 1.00 0.00 N ATOM 281 CA PHE A 48 -2.544 7.598 4.997 1.00 0.00 C ATOM 282 C PHE A 48 -1.924 6.640 3.983 1.00 0.00 C ATOM 283 O PHE A 48 -2.005 5.421 4.135 1.00 0.00 O ATOM 284 CB PHE A 48 -1.614 7.756 6.201 1.00 0.00 C ATOM 285 CG PHE A 48 -0.360 8.524 5.894 1.00 0.00 C ATOM 286 CD1 PHE A 48 -0.414 9.878 5.604 1.00 0.00 C ATOM 287 CD2 PHE A 48 0.873 7.892 5.896 1.00 0.00 C ATOM 288 CE1 PHE A 48 0.738 10.586 5.320 1.00 0.00 C ATOM 289 CE2 PHE A 48 2.029 8.595 5.614 1.00 0.00 C ATOM 290 CZ PHE A 48 1.961 9.944 5.326 1.00 0.00 C ATOM 0 H PHE A 48 -3.852 6.186 5.829 1.00 0.00 H new ATOM 0 HA PHE A 48 -2.676 8.569 4.519 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -2.153 8.262 7.002 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -1.343 6.768 6.573 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -1.367 10.386 5.600 1.00 0.00 H new ATOM 0 HD2 PHE A 48 0.931 6.837 6.121 1.00 0.00 H new ATOM 0 HE1 PHE A 48 0.682 11.641 5.094 1.00 0.00 H new ATOM 0 HE2 PHE A 48 2.984 8.090 5.619 1.00 0.00 H new ATOM 0 HZ PHE A 48 2.863 10.496 5.106 1.00 0.00 H new ATOM 300 N CYS A 49 -1.305 7.201 2.950 1.00 0.00 N ATOM 301 CA CYS A 49 -0.672 6.399 1.910 1.00 0.00 C ATOM 302 C CYS A 49 0.728 5.965 2.335 1.00 0.00 C ATOM 303 O CYS A 49 1.630 6.790 2.472 1.00 0.00 O ATOM 304 CB CYS A 49 -0.598 7.188 0.602 1.00 0.00 C ATOM 305 SG CYS A 49 -0.209 6.172 -0.859 1.00 0.00 S ATOM 0 H CYS A 49 -1.228 8.209 2.811 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.279 5.507 1.754 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.552 7.690 0.439 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.159 7.966 0.702 1.00 0.00 H new ATOM 0 HG CYS A 49 -0.617 6.781 -1.932 1.00 0.00 H new ATOM 310 N SER A 50 0.900 4.663 2.542 1.00 0.00 N ATOM 311 CA SER A 50 2.189 4.119 2.955 1.00 0.00 C ATOM 312 C SER A 50 3.149 4.038 1.772 1.00 0.00 C ATOM 313 O SER A 50 4.227 3.452 1.871 1.00 0.00 O ATOM 314 CB SER A 50 2.006 2.731 3.573 1.00 0.00 C ATOM 315 OG SER A 50 1.169 2.788 4.715 1.00 0.00 O ATOM 0 H SER A 50 0.164 3.966 2.431 1.00 0.00 H new ATOM 0 HA SER A 50 2.616 4.789 3.702 1.00 0.00 H new ATOM 0 HB2 SER A 50 1.574 2.055 2.835 1.00 0.00 H new ATOM 0 HB3 SER A 50 2.978 2.322 3.850 1.00 0.00 H new ATOM 0 HG SER A 50 1.066 1.889 5.091 1.00 0.00 H new ATOM 321 N HIS A 51 2.748 4.631 0.651 1.00 0.00 N ATOM 322 CA HIS A 51 3.572 4.628 -0.552 1.00 0.00 C ATOM 323 C HIS A 51 4.192 6.001 -0.790 1.00 0.00 C ATOM 324 O HIS A 51 5.408 6.129 -0.933 1.00 0.00 O ATOM 325 CB HIS A 51 2.739 4.214 -1.765 1.00 0.00 C ATOM 326 CG HIS A 51 3.458 4.373 -3.069 1.00 0.00 C ATOM 327 ND1 HIS A 51 3.532 5.425 -3.917 1.00 0.00 N flip ATOM 328 CD2 HIS A 51 4.216 3.370 -3.637 1.00 0.00 C flip ATOM 329 CE1 HIS A 51 4.325 5.043 -4.971 1.00 0.00 C flip ATOM 330 NE2 HIS A 51 4.725 3.800 -4.778 1.00 0.00 N flip ATOM 0 H HIS A 51 1.858 5.119 0.551 1.00 0.00 H new ATOM 0 HA HIS A 51 4.376 3.906 -0.410 1.00 0.00 H new ATOM 0 HB2 HIS A 51 2.438 3.173 -1.650 1.00 0.00 H new ATOM 0 HB3 HIS A 51 1.826 4.809 -1.788 1.00 0.00 H new ATOM 0 HD1 HIS A 51 3.083 6.333 -3.796 1.00 0.00 H new ATOM 0 HD2 HIS A 51 4.369 2.388 -3.215 1.00 0.00 H new ATOM 0 HE1 HIS A 51 4.580 5.660 -5.820 1.00 0.00 H new ATOM 338 N CYS A 52 3.347 7.027 -0.833 1.00 0.00 N ATOM 339 CA CYS A 52 3.811 8.391 -1.055 1.00 0.00 C ATOM 340 C CYS A 52 3.709 9.215 0.225 1.00 0.00 C ATOM 341 O CYS A 52 3.644 10.444 0.183 1.00 0.00 O ATOM 342 CB CYS A 52 2.996 9.054 -2.168 1.00 0.00 C ATOM 343 SG CYS A 52 1.238 9.299 -1.756 1.00 0.00 S ATOM 0 H CYS A 52 2.337 6.939 -0.717 1.00 0.00 H new ATOM 0 HA CYS A 52 4.858 8.348 -1.356 1.00 0.00 H new ATOM 0 HB2 CYS A 52 3.441 10.021 -2.403 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.066 8.443 -3.068 1.00 0.00 H new ATOM 0 HG CYS A 52 0.685 8.148 -1.511 1.00 0.00 H new ATOM 348 N THR A 53 3.697 8.530 1.364 1.00 0.00 N ATOM 349 CA THR A 53 3.602 9.197 2.656 1.00 0.00 C ATOM 350 C THR A 53 2.753 10.459 2.563 1.00 0.00 C ATOM 351 O THR A 53 3.195 11.545 2.938 1.00 0.00 O ATOM 352 CB THR A 53 4.995 9.568 3.200 1.00 0.00 C ATOM 353 OG1 THR A 53 5.667 10.432 2.277 1.00 0.00 O ATOM 354 CG2 THR A 53 5.834 8.321 3.437 1.00 0.00 C ATOM 0 H THR A 53 3.752 7.513 1.418 1.00 0.00 H new ATOM 0 HA THR A 53 3.128 8.494 3.340 1.00 0.00 H new ATOM 0 HB THR A 53 4.863 10.084 4.151 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.157 11.263 2.176 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.813 8.609 3.821 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.334 7.679 4.162 1.00 0.00 H new ATOM 0 HG23 THR A 53 5.957 7.781 2.498 1.00 0.00 H new ATOM 362 N ASP A 54 1.532 10.309 2.061 1.00 0.00 N ATOM 363 CA ASP A 54 0.620 11.438 1.920 1.00 0.00 C ATOM 364 C ASP A 54 -0.752 11.103 2.498 1.00 0.00 C ATOM 365 O ASP A 54 -1.142 9.937 2.563 1.00 0.00 O ATOM 366 CB ASP A 54 0.485 11.831 0.448 1.00 0.00 C ATOM 367 CG ASP A 54 -0.489 12.975 0.242 1.00 0.00 C ATOM 368 OD1 ASP A 54 -1.712 12.726 0.277 1.00 0.00 O ATOM 369 OD2 ASP A 54 -0.027 14.119 0.044 1.00 0.00 O ATOM 0 H ASP A 54 1.151 9.417 1.745 1.00 0.00 H new ATOM 0 HA ASP A 54 1.033 12.279 2.476 1.00 0.00 H new ATOM 0 HB2 ASP A 54 1.463 12.116 0.060 1.00 0.00 H new ATOM 0 HB3 ASP A 54 0.153 10.967 -0.127 1.00 0.00 H new ATOM 374 N PHE A 55 -1.480 12.133 2.917 1.00 0.00 N ATOM 375 CA PHE A 55 -2.807 11.948 3.491 1.00 0.00 C ATOM 376 C PHE A 55 -3.776 11.389 2.453 1.00 0.00 C ATOM 377 O PHE A 55 -3.594 11.584 1.250 1.00 0.00 O ATOM 378 CB PHE A 55 -3.338 13.274 4.039 1.00 0.00 C ATOM 379 CG PHE A 55 -4.246 13.112 5.224 1.00 0.00 C ATOM 380 CD1 PHE A 55 -3.824 12.420 6.348 1.00 0.00 C ATOM 381 CD2 PHE A 55 -5.523 13.651 5.215 1.00 0.00 C ATOM 382 CE1 PHE A 55 -4.657 12.270 7.441 1.00 0.00 C ATOM 383 CE2 PHE A 55 -6.360 13.505 6.305 1.00 0.00 C ATOM 384 CZ PHE A 55 -5.927 12.812 7.419 1.00 0.00 C ATOM 0 H PHE A 55 -1.173 13.104 2.870 1.00 0.00 H new ATOM 0 HA PHE A 55 -2.725 11.232 4.308 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -2.495 13.905 4.321 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -3.876 13.796 3.248 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -2.832 11.993 6.370 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -5.868 14.191 4.346 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -4.315 11.730 8.311 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -7.352 13.932 6.286 1.00 0.00 H new ATOM 0 HZ PHE A 55 -6.580 12.694 8.271 1.00 0.00 H new ATOM 394 N ILE A 56 -4.805 10.694 2.926 1.00 0.00 N ATOM 395 CA ILE A 56 -5.802 10.108 2.039 1.00 0.00 C ATOM 396 C ILE A 56 -7.213 10.507 2.459 1.00 0.00 C ATOM 397 O ILE A 56 -7.906 9.752 3.141 1.00 0.00 O ATOM 398 CB ILE A 56 -5.701 8.571 2.017 1.00 0.00 C ATOM 399 CG1 ILE A 56 -4.294 8.137 1.601 1.00 0.00 C ATOM 400 CG2 ILE A 56 -6.742 7.986 1.074 1.00 0.00 C ATOM 401 CD1 ILE A 56 -4.045 6.654 1.769 1.00 0.00 C ATOM 0 H ILE A 56 -4.970 10.523 3.918 1.00 0.00 H new ATOM 0 HA ILE A 56 -5.600 10.492 1.039 1.00 0.00 H new ATOM 0 HB ILE A 56 -5.895 8.194 3.021 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -4.132 8.409 0.558 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -3.563 8.689 2.191 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -6.658 6.899 1.069 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -7.739 8.272 1.410 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -6.576 8.367 0.067 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -3.028 6.418 1.455 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -4.174 6.380 2.816 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -4.753 6.095 1.157 1.00 0.00 H new ATOM 509 N GLY A 63 -8.726 4.990 -2.582 1.00 0.00 N ATOM 510 CA GLY A 63 -7.891 4.292 -1.622 1.00 0.00 C ATOM 511 C GLY A 63 -7.931 2.787 -1.804 1.00 0.00 C ATOM 512 O GLY A 63 -9.005 2.184 -1.814 1.00 0.00 O ATOM 0 HA2 GLY A 63 -6.862 4.639 -1.720 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -8.217 4.542 -0.612 1.00 0.00 H new ATOM 516 N LEU A 64 -6.759 2.179 -1.951 1.00 0.00 N ATOM 517 CA LEU A 64 -6.664 0.736 -2.136 1.00 0.00 C ATOM 518 C LEU A 64 -6.032 0.071 -0.917 1.00 0.00 C ATOM 519 O LEU A 64 -4.809 0.028 -0.788 1.00 0.00 O ATOM 520 CB LEU A 64 -5.846 0.415 -3.388 1.00 0.00 C ATOM 521 CG LEU A 64 -6.614 0.415 -4.710 1.00 0.00 C ATOM 522 CD1 LEU A 64 -7.526 -0.798 -4.798 1.00 0.00 C ATOM 523 CD2 LEU A 64 -7.415 1.700 -4.861 1.00 0.00 C ATOM 0 H LEU A 64 -5.861 2.663 -1.946 1.00 0.00 H new ATOM 0 HA LEU A 64 -7.673 0.343 -2.259 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -5.034 1.139 -3.463 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -5.388 -0.565 -3.257 1.00 0.00 H new ATOM 0 HG LEU A 64 -5.894 0.361 -5.527 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -8.064 -0.781 -5.746 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -6.929 -1.708 -4.737 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -8.240 -0.777 -3.975 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -7.955 1.683 -5.808 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -8.126 1.784 -4.039 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -6.738 2.554 -4.845 1.00 0.00 H new ATOM 535 N GLN A 65 -6.873 -0.447 -0.029 1.00 0.00 N ATOM 536 CA GLN A 65 -6.396 -1.111 1.178 1.00 0.00 C ATOM 537 C GLN A 65 -6.258 -2.613 0.955 1.00 0.00 C ATOM 538 O GLN A 65 -7.252 -3.322 0.799 1.00 0.00 O ATOM 539 CB GLN A 65 -7.349 -0.842 2.344 1.00 0.00 C ATOM 540 CG GLN A 65 -7.097 -1.728 3.553 1.00 0.00 C ATOM 541 CD GLN A 65 -7.521 -1.076 4.854 1.00 0.00 C ATOM 542 OE1 GLN A 65 -8.676 -1.183 5.268 1.00 0.00 O ATOM 543 NE2 GLN A 65 -6.587 -0.395 5.508 1.00 0.00 N ATOM 0 H GLN A 65 -7.888 -0.420 -0.122 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.413 -0.707 1.420 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -7.257 0.202 2.644 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -8.375 -0.987 2.005 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -7.637 -2.667 3.429 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -6.036 -1.974 3.603 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -5.642 -0.332 5.129 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -6.814 0.065 6.390 1.00 0.00 H new ATOM 552 N CYS A 66 -5.019 -3.092 0.940 1.00 0.00 N ATOM 553 CA CYS A 66 -4.749 -4.510 0.735 1.00 0.00 C ATOM 554 C CYS A 66 -5.347 -5.346 1.863 1.00 0.00 C ATOM 555 O CYS A 66 -5.174 -5.032 3.040 1.00 0.00 O ATOM 556 CB CYS A 66 -3.242 -4.757 0.647 1.00 0.00 C ATOM 557 SG CYS A 66 -2.777 -6.518 0.614 1.00 0.00 S ATOM 0 H CYS A 66 -4.185 -2.518 1.067 1.00 0.00 H new ATOM 0 HA CYS A 66 -5.215 -4.811 -0.203 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -2.857 -4.274 -0.251 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -2.756 -4.280 1.498 1.00 0.00 H new ATOM 0 HG CYS A 66 -1.594 -6.664 1.133 1.00 0.00 H new ATOM 562 N GLN A 67 -6.050 -6.412 1.494 1.00 0.00 N ATOM 563 CA GLN A 67 -6.674 -7.293 2.474 1.00 0.00 C ATOM 564 C GLN A 67 -5.689 -8.352 2.959 1.00 0.00 C ATOM 565 O GLN A 67 -6.083 -9.458 3.327 1.00 0.00 O ATOM 566 CB GLN A 67 -7.910 -7.965 1.874 1.00 0.00 C ATOM 567 CG GLN A 67 -7.839 -8.132 0.365 1.00 0.00 C ATOM 568 CD GLN A 67 -8.703 -9.272 -0.138 1.00 0.00 C ATOM 569 OE1 GLN A 67 -8.359 -10.443 0.021 1.00 0.00 O ATOM 570 NE2 GLN A 67 -9.833 -8.934 -0.748 1.00 0.00 N ATOM 0 H GLN A 67 -6.202 -6.686 0.523 1.00 0.00 H new ATOM 0 HA GLN A 67 -6.978 -6.687 3.328 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -8.040 -8.945 2.334 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -8.792 -7.375 2.125 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -8.153 -7.205 -0.114 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -6.804 -8.309 0.071 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -10.079 -7.950 -0.858 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -10.455 -9.658 -1.107 1.00 0.00 H new ATOM 579 N VAL A 68 -4.406 -8.005 2.956 1.00 0.00 N ATOM 580 CA VAL A 68 -3.364 -8.925 3.396 1.00 0.00 C ATOM 581 C VAL A 68 -2.457 -8.273 4.433 1.00 0.00 C ATOM 582 O VAL A 68 -2.475 -8.640 5.608 1.00 0.00 O ATOM 583 CB VAL A 68 -2.507 -9.410 2.212 1.00 0.00 C ATOM 584 CG1 VAL A 68 -1.596 -10.550 2.643 1.00 0.00 C ATOM 585 CG2 VAL A 68 -3.394 -9.835 1.051 1.00 0.00 C ATOM 0 H VAL A 68 -4.063 -7.093 2.654 1.00 0.00 H new ATOM 0 HA VAL A 68 -3.867 -9.781 3.845 1.00 0.00 H new ATOM 0 HB VAL A 68 -1.881 -8.583 1.877 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -0.998 -10.879 1.793 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -0.936 -10.207 3.440 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -2.200 -11.382 3.005 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -2.772 -10.175 0.223 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -4.048 -10.647 1.371 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -3.999 -8.988 0.726 1.00 0.00 H new ATOM 595 N CYS A 69 -1.664 -7.303 3.991 1.00 0.00 N ATOM 596 CA CYS A 69 -0.748 -6.598 4.880 1.00 0.00 C ATOM 597 C CYS A 69 -1.352 -5.276 5.345 1.00 0.00 C ATOM 598 O CYS A 69 -0.695 -4.486 6.023 1.00 0.00 O ATOM 599 CB CYS A 69 0.585 -6.343 4.174 1.00 0.00 C ATOM 600 SG CYS A 69 0.418 -5.673 2.488 1.00 0.00 S ATOM 0 H CYS A 69 -1.637 -6.987 3.022 1.00 0.00 H new ATOM 0 HA CYS A 69 -0.574 -7.225 5.754 1.00 0.00 H new ATOM 0 HB2 CYS A 69 1.174 -5.648 4.773 1.00 0.00 H new ATOM 0 HB3 CYS A 69 1.144 -7.278 4.128 1.00 0.00 H new ATOM 0 HG CYS A 69 1.531 -5.102 2.136 1.00 0.00 H new ATOM 605 N SER A 70 -2.607 -5.042 4.975 1.00 0.00 N ATOM 606 CA SER A 70 -3.298 -3.815 5.351 1.00 0.00 C ATOM 607 C SER A 70 -2.626 -2.598 4.722 1.00 0.00 C ATOM 608 O SER A 70 -2.642 -1.504 5.287 1.00 0.00 O ATOM 609 CB SER A 70 -3.327 -3.666 6.873 1.00 0.00 C ATOM 610 OG SER A 70 -4.039 -4.732 7.477 1.00 0.00 O ATOM 0 H SER A 70 -3.166 -5.686 4.415 1.00 0.00 H new ATOM 0 HA SER A 70 -4.321 -3.876 4.980 1.00 0.00 H new ATOM 0 HB2 SER A 70 -2.308 -3.641 7.258 1.00 0.00 H new ATOM 0 HB3 SER A 70 -3.792 -2.717 7.140 1.00 0.00 H new ATOM 0 HG SER A 70 -4.041 -4.614 8.450 1.00 0.00 H new ATOM 616 N PHE A 71 -2.035 -2.797 3.549 1.00 0.00 N ATOM 617 CA PHE A 71 -1.355 -1.718 2.842 1.00 0.00 C ATOM 618 C PHE A 71 -2.353 -0.864 2.064 1.00 0.00 C ATOM 619 O PHE A 71 -2.916 -1.305 1.062 1.00 0.00 O ATOM 620 CB PHE A 71 -0.303 -2.287 1.889 1.00 0.00 C ATOM 621 CG PHE A 71 0.785 -1.310 1.544 1.00 0.00 C ATOM 622 CD1 PHE A 71 1.624 -0.812 2.527 1.00 0.00 C ATOM 623 CD2 PHE A 71 0.968 -0.891 0.236 1.00 0.00 C ATOM 624 CE1 PHE A 71 2.625 0.088 2.212 1.00 0.00 C ATOM 625 CE2 PHE A 71 1.967 0.009 -0.085 1.00 0.00 C ATOM 626 CZ PHE A 71 2.797 0.498 0.904 1.00 0.00 C ATOM 0 H PHE A 71 -2.013 -3.696 3.067 1.00 0.00 H new ATOM 0 HA PHE A 71 -0.862 -1.087 3.582 1.00 0.00 H new ATOM 0 HB2 PHE A 71 0.145 -3.172 2.341 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -0.793 -2.611 0.971 1.00 0.00 H new ATOM 0 HD1 PHE A 71 1.495 -1.130 3.551 1.00 0.00 H new ATOM 0 HD2 PHE A 71 0.323 -1.272 -0.542 1.00 0.00 H new ATOM 0 HE1 PHE A 71 3.272 0.470 2.988 1.00 0.00 H new ATOM 0 HE2 PHE A 71 2.098 0.329 -1.108 1.00 0.00 H new ATOM 0 HZ PHE A 71 3.579 1.200 0.656 1.00 0.00 H new ATOM 636 N VAL A 72 -2.567 0.361 2.535 1.00 0.00 N ATOM 637 CA VAL A 72 -3.496 1.277 1.885 1.00 0.00 C ATOM 638 C VAL A 72 -2.751 2.400 1.171 1.00 0.00 C ATOM 639 O VAL A 72 -2.023 3.172 1.795 1.00 0.00 O ATOM 640 CB VAL A 72 -4.479 1.892 2.898 1.00 0.00 C ATOM 641 CG1 VAL A 72 -3.728 2.677 3.963 1.00 0.00 C ATOM 642 CG2 VAL A 72 -5.492 2.777 2.187 1.00 0.00 C ATOM 0 H VAL A 72 -2.110 0.741 3.364 1.00 0.00 H new ATOM 0 HA VAL A 72 -4.056 0.694 1.154 1.00 0.00 H new ATOM 0 HB VAL A 72 -5.019 1.083 3.390 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -4.440 3.104 4.670 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -3.046 2.012 4.492 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -3.160 3.479 3.491 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -6.179 3.203 2.918 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -4.971 3.581 1.667 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -6.053 2.182 1.466 1.00 0.00 H new ATOM 652 N VAL A 73 -2.937 2.485 -0.143 1.00 0.00 N ATOM 653 CA VAL A 73 -2.284 3.515 -0.942 1.00 0.00 C ATOM 654 C VAL A 73 -3.197 4.001 -2.063 1.00 0.00 C ATOM 655 O VAL A 73 -3.983 3.232 -2.616 1.00 0.00 O ATOM 656 CB VAL A 73 -0.968 2.999 -1.554 1.00 0.00 C ATOM 657 CG1 VAL A 73 -0.037 2.488 -0.465 1.00 0.00 C ATOM 658 CG2 VAL A 73 -1.248 1.912 -2.581 1.00 0.00 C ATOM 0 H VAL A 73 -3.534 1.853 -0.676 1.00 0.00 H new ATOM 0 HA VAL A 73 -2.063 4.345 -0.271 1.00 0.00 H new ATOM 0 HB VAL A 73 -0.474 3.828 -2.062 1.00 0.00 H new ATOM 0 HG11 VAL A 73 0.887 2.128 -0.916 1.00 0.00 H new ATOM 0 HG12 VAL A 73 0.190 3.297 0.229 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -0.520 1.673 0.073 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -0.307 1.559 -3.003 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -1.764 1.081 -2.100 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -1.874 2.316 -3.377 1.00 0.00 H new ATOM 668 N HIS A 74 -3.086 5.284 -2.394 1.00 0.00 N ATOM 669 CA HIS A 74 -3.901 5.874 -3.450 1.00 0.00 C ATOM 670 C HIS A 74 -4.046 4.912 -4.626 1.00 0.00 C ATOM 671 O HIS A 74 -3.234 4.003 -4.800 1.00 0.00 O ATOM 672 CB HIS A 74 -3.283 7.189 -3.925 1.00 0.00 C ATOM 673 CG HIS A 74 -3.181 8.226 -2.850 1.00 0.00 C ATOM 674 ND1 HIS A 74 -1.994 8.836 -2.502 1.00 0.00 N ATOM 675 CD2 HIS A 74 -4.128 8.762 -2.045 1.00 0.00 C ATOM 676 CE1 HIS A 74 -2.215 9.701 -1.528 1.00 0.00 C ATOM 677 NE2 HIS A 74 -3.502 9.676 -1.232 1.00 0.00 N ATOM 0 H HIS A 74 -2.440 5.934 -1.946 1.00 0.00 H new ATOM 0 HA HIS A 74 -4.892 6.073 -3.042 1.00 0.00 H new ATOM 0 HB2 HIS A 74 -2.288 6.990 -4.322 1.00 0.00 H new ATOM 0 HB3 HIS A 74 -3.880 7.586 -4.746 1.00 0.00 H new ATOM 0 HD1 HIS A 74 -1.087 8.649 -2.930 1.00 0.00 H new ATOM 0 HD2 HIS A 74 -5.180 8.517 -2.042 1.00 0.00 H new ATOM 0 HE1 HIS A 74 -1.470 10.323 -1.054 1.00 0.00 H new ATOM 0 HE2 HIS A 74 -3.957 10.243 -0.516 1.00 0.00 H new ATOM 685 N ARG A 75 -5.084 5.119 -5.428 1.00 0.00 N ATOM 686 CA ARG A 75 -5.337 4.269 -6.586 1.00 0.00 C ATOM 687 C ARG A 75 -4.239 4.436 -7.633 1.00 0.00 C ATOM 688 O ARG A 75 -3.918 3.500 -8.365 1.00 0.00 O ATOM 689 CB ARG A 75 -6.698 4.599 -7.201 1.00 0.00 C ATOM 690 CG ARG A 75 -7.426 3.386 -7.755 1.00 0.00 C ATOM 691 CD ARG A 75 -7.049 3.124 -9.205 1.00 0.00 C ATOM 692 NE ARG A 75 -7.608 4.128 -10.106 1.00 0.00 N ATOM 693 CZ ARG A 75 -7.432 4.114 -11.422 1.00 0.00 C ATOM 694 NH1 ARG A 75 -6.717 3.152 -11.988 1.00 0.00 N ATOM 695 NH2 ARG A 75 -7.973 5.063 -12.175 1.00 0.00 N ATOM 0 H ARG A 75 -5.764 5.868 -5.298 1.00 0.00 H new ATOM 0 HA ARG A 75 -5.340 3.232 -6.250 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -7.323 5.074 -6.445 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -6.559 5.326 -8.001 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -7.187 2.510 -7.152 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -8.502 3.541 -7.680 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -5.963 3.115 -9.301 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -7.403 2.136 -9.499 1.00 0.00 H new ATOM 0 HE ARG A 75 -8.164 4.882 -9.702 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -6.301 2.420 -11.412 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -6.583 3.144 -12.999 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -8.525 5.804 -11.743 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -7.837 5.051 -13.186 1.00 0.00 H new ATOM 709 N ARG A 76 -3.669 5.635 -7.698 1.00 0.00 N ATOM 710 CA ARG A 76 -2.609 5.926 -8.656 1.00 0.00 C ATOM 711 C ARG A 76 -1.273 5.367 -8.175 1.00 0.00 C ATOM 712 O ARG A 76 -0.338 5.202 -8.959 1.00 0.00 O ATOM 713 CB ARG A 76 -2.492 7.435 -8.877 1.00 0.00 C ATOM 714 CG ARG A 76 -2.023 8.196 -7.648 1.00 0.00 C ATOM 715 CD ARG A 76 -1.339 9.500 -8.028 1.00 0.00 C ATOM 716 NE ARG A 76 0.103 9.334 -8.194 1.00 0.00 N ATOM 717 CZ ARG A 76 0.972 9.414 -7.193 1.00 0.00 C ATOM 718 NH1 ARG A 76 0.547 9.655 -5.960 1.00 0.00 N ATOM 719 NH2 ARG A 76 2.268 9.251 -7.423 1.00 0.00 N ATOM 0 H ARG A 76 -3.923 6.420 -7.099 1.00 0.00 H new ATOM 0 HA ARG A 76 -2.866 5.446 -9.600 1.00 0.00 H new ATOM 0 HB2 ARG A 76 -1.797 7.621 -9.696 1.00 0.00 H new ATOM 0 HB3 ARG A 76 -3.462 7.825 -9.187 1.00 0.00 H new ATOM 0 HG2 ARG A 76 -2.875 8.406 -7.001 1.00 0.00 H new ATOM 0 HG3 ARG A 76 -1.334 7.575 -7.076 1.00 0.00 H new ATOM 0 HD2 ARG A 76 -1.769 9.878 -8.955 1.00 0.00 H new ATOM 0 HD3 ARG A 76 -1.532 10.248 -7.259 1.00 0.00 H new ATOM 0 HE ARG A 76 0.462 9.146 -9.130 1.00 0.00 H new ATOM 0 HH11 ARG A 76 -0.449 9.779 -5.779 1.00 0.00 H new ATOM 0 HH12 ARG A 76 1.216 9.716 -5.193 1.00 0.00 H new ATOM 0 HH21 ARG A 76 2.598 9.064 -8.370 1.00 0.00 H new ATOM 0 HH22 ARG A 76 2.934 9.313 -6.653 1.00 0.00 H new ATOM 733 N CYS A 77 -1.190 5.077 -6.881 1.00 0.00 N ATOM 734 CA CYS A 77 0.031 4.538 -6.294 1.00 0.00 C ATOM 735 C CYS A 77 0.006 3.012 -6.294 1.00 0.00 C ATOM 736 O CYS A 77 1.049 2.363 -6.384 1.00 0.00 O ATOM 737 CB CYS A 77 0.207 5.056 -4.865 1.00 0.00 C ATOM 738 SG CYS A 77 0.261 6.872 -4.734 1.00 0.00 S ATOM 0 H CYS A 77 -1.955 5.206 -6.218 1.00 0.00 H new ATOM 0 HA CYS A 77 0.874 4.871 -6.900 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -0.612 4.682 -4.251 1.00 0.00 H new ATOM 0 HB3 CYS A 77 1.128 4.645 -4.452 1.00 0.00 H new ATOM 0 HG CYS A 77 0.647 7.210 -3.539 1.00 0.00 H new ATOM 743 N HIS A 78 -1.192 2.445 -6.194 1.00 0.00 N ATOM 744 CA HIS A 78 -1.353 0.995 -6.183 1.00 0.00 C ATOM 745 C HIS A 78 -0.313 0.327 -7.077 1.00 0.00 C ATOM 746 O HIS A 78 0.535 -0.428 -6.601 1.00 0.00 O ATOM 747 CB HIS A 78 -2.760 0.614 -6.644 1.00 0.00 C ATOM 748 CG HIS A 78 -2.845 -0.761 -7.233 1.00 0.00 C ATOM 749 ND1 HIS A 78 -1.933 -1.757 -6.955 1.00 0.00 N ATOM 750 CD2 HIS A 78 -3.743 -1.303 -8.089 1.00 0.00 C ATOM 751 CE1 HIS A 78 -2.265 -2.852 -7.615 1.00 0.00 C ATOM 752 NE2 HIS A 78 -3.360 -2.603 -8.311 1.00 0.00 N ATOM 0 H HIS A 78 -2.065 2.967 -6.119 1.00 0.00 H new ATOM 0 HA HIS A 78 -1.207 0.645 -5.161 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -3.442 0.680 -5.796 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -3.100 1.339 -7.384 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -4.601 -0.806 -8.517 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -1.732 -3.791 -7.590 1.00 0.00 H new ATOM 0 HE2 HIS A 78 -3.843 -3.268 -8.915 1.00 0.00 H new ATOM 760 N GLU A 79 -0.385 0.608 -8.374 1.00 0.00 N ATOM 761 CA GLU A 79 0.549 0.032 -9.334 1.00 0.00 C ATOM 762 C GLU A 79 1.991 0.353 -8.949 1.00 0.00 C ATOM 763 O GLU A 79 2.828 -0.542 -8.835 1.00 0.00 O ATOM 764 CB GLU A 79 0.257 0.556 -10.742 1.00 0.00 C ATOM 765 CG GLU A 79 0.462 2.054 -10.888 1.00 0.00 C ATOM 766 CD GLU A 79 -0.198 2.614 -12.133 1.00 0.00 C ATOM 767 OE1 GLU A 79 0.332 2.385 -13.241 1.00 0.00 O ATOM 768 OE2 GLU A 79 -1.244 3.282 -12.000 1.00 0.00 O ATOM 0 H GLU A 79 -1.081 1.231 -8.784 1.00 0.00 H new ATOM 0 HA GLU A 79 0.420 -1.050 -9.323 1.00 0.00 H new ATOM 0 HB2 GLU A 79 0.900 0.039 -11.454 1.00 0.00 H new ATOM 0 HB3 GLU A 79 -0.772 0.311 -11.006 1.00 0.00 H new ATOM 0 HG2 GLU A 79 0.060 2.559 -10.010 1.00 0.00 H new ATOM 0 HG3 GLU A 79 1.530 2.270 -10.919 1.00 0.00 H new ATOM 775 N PHE A 80 2.273 1.636 -8.751 1.00 0.00 N ATOM 776 CA PHE A 80 3.612 2.077 -8.381 1.00 0.00 C ATOM 777 C PHE A 80 4.220 1.148 -7.334 1.00 0.00 C ATOM 778 O PHE A 80 5.351 0.685 -7.480 1.00 0.00 O ATOM 779 CB PHE A 80 3.572 3.510 -7.846 1.00 0.00 C ATOM 780 CG PHE A 80 3.510 4.551 -8.926 1.00 0.00 C ATOM 781 CD1 PHE A 80 2.355 4.728 -9.671 1.00 0.00 C ATOM 782 CD2 PHE A 80 4.606 5.354 -9.197 1.00 0.00 C ATOM 783 CE1 PHE A 80 2.296 5.685 -10.666 1.00 0.00 C ATOM 784 CE2 PHE A 80 4.553 6.313 -10.190 1.00 0.00 C ATOM 785 CZ PHE A 80 3.396 6.480 -10.925 1.00 0.00 C ATOM 0 H PHE A 80 1.591 2.389 -8.841 1.00 0.00 H new ATOM 0 HA PHE A 80 4.236 2.048 -9.274 1.00 0.00 H new ATOM 0 HB2 PHE A 80 2.706 3.622 -7.194 1.00 0.00 H new ATOM 0 HB3 PHE A 80 4.456 3.686 -7.233 1.00 0.00 H new ATOM 0 HD1 PHE A 80 1.491 4.111 -9.472 1.00 0.00 H new ATOM 0 HD2 PHE A 80 5.513 5.229 -8.625 1.00 0.00 H new ATOM 0 HE1 PHE A 80 1.391 5.812 -11.241 1.00 0.00 H new ATOM 0 HE2 PHE A 80 5.415 6.931 -10.391 1.00 0.00 H new ATOM 0 HZ PHE A 80 3.351 7.230 -11.701 1.00 0.00 H new ATOM 795 N VAL A 81 3.461 0.881 -6.276 1.00 0.00 N ATOM 796 CA VAL A 81 3.923 0.007 -5.204 1.00 0.00 C ATOM 797 C VAL A 81 4.835 -1.089 -5.743 1.00 0.00 C ATOM 798 O VAL A 81 4.619 -1.610 -6.838 1.00 0.00 O ATOM 799 CB VAL A 81 2.740 -0.643 -4.461 1.00 0.00 C ATOM 800 CG1 VAL A 81 3.242 -1.524 -3.327 1.00 0.00 C ATOM 801 CG2 VAL A 81 1.789 0.423 -3.938 1.00 0.00 C ATOM 0 H VAL A 81 2.523 1.258 -6.138 1.00 0.00 H new ATOM 0 HA VAL A 81 4.482 0.630 -4.506 1.00 0.00 H new ATOM 0 HB VAL A 81 2.193 -1.272 -5.163 1.00 0.00 H new ATOM 0 HG11 VAL A 81 2.393 -1.975 -2.813 1.00 0.00 H new ATOM 0 HG12 VAL A 81 3.880 -2.310 -3.732 1.00 0.00 H new ATOM 0 HG13 VAL A 81 3.813 -0.920 -2.622 1.00 0.00 H new ATOM 0 HG21 VAL A 81 0.959 -0.054 -3.416 1.00 0.00 H new ATOM 0 HG22 VAL A 81 2.321 1.080 -3.250 1.00 0.00 H new ATOM 0 HG23 VAL A 81 1.404 1.008 -4.773 1.00 0.00 H new ATOM 811 N THR A 82 5.856 -1.437 -4.966 1.00 0.00 N ATOM 812 CA THR A 82 6.802 -2.471 -5.365 1.00 0.00 C ATOM 813 C THR A 82 6.991 -3.500 -4.257 1.00 0.00 C ATOM 814 O THR A 82 7.188 -4.686 -4.524 1.00 0.00 O ATOM 815 CB THR A 82 8.172 -1.869 -5.730 1.00 0.00 C ATOM 816 OG1 THR A 82 8.684 -1.112 -4.627 1.00 0.00 O ATOM 817 CG2 THR A 82 8.061 -0.976 -6.956 1.00 0.00 C ATOM 0 H THR A 82 6.049 -1.017 -4.056 1.00 0.00 H new ATOM 0 HA THR A 82 6.383 -2.960 -6.244 1.00 0.00 H new ATOM 0 HB THR A 82 8.855 -2.688 -5.957 1.00 0.00 H new ATOM 0 HG1 THR A 82 9.556 -0.734 -4.866 1.00 0.00 H new ATOM 0 HG21 THR A 82 9.041 -0.562 -7.195 1.00 0.00 H new ATOM 0 HG22 THR A 82 7.699 -1.562 -7.801 1.00 0.00 H new ATOM 0 HG23 THR A 82 7.364 -0.163 -6.752 1.00 0.00 H new ATOM 825 N PHE A 83 6.930 -3.040 -3.011 1.00 0.00 N ATOM 826 CA PHE A 83 7.095 -3.922 -1.861 1.00 0.00 C ATOM 827 C PHE A 83 6.268 -5.193 -2.028 1.00 0.00 C ATOM 828 O PHE A 83 5.066 -5.134 -2.286 1.00 0.00 O ATOM 829 CB PHE A 83 6.687 -3.199 -0.576 1.00 0.00 C ATOM 830 CG PHE A 83 6.385 -4.129 0.564 1.00 0.00 C ATOM 831 CD1 PHE A 83 7.405 -4.634 1.354 1.00 0.00 C ATOM 832 CD2 PHE A 83 5.079 -4.500 0.846 1.00 0.00 C ATOM 833 CE1 PHE A 83 7.131 -5.490 2.404 1.00 0.00 C ATOM 834 CE2 PHE A 83 4.799 -5.355 1.895 1.00 0.00 C ATOM 835 CZ PHE A 83 5.826 -5.851 2.674 1.00 0.00 C ATOM 0 H PHE A 83 6.768 -2.062 -2.772 1.00 0.00 H new ATOM 0 HA PHE A 83 8.147 -4.200 -1.795 1.00 0.00 H new ATOM 0 HB2 PHE A 83 7.488 -2.522 -0.280 1.00 0.00 H new ATOM 0 HB3 PHE A 83 5.809 -2.586 -0.777 1.00 0.00 H new ATOM 0 HD1 PHE A 83 8.428 -4.355 1.147 1.00 0.00 H new ATOM 0 HD2 PHE A 83 4.272 -4.117 0.239 1.00 0.00 H new ATOM 0 HE1 PHE A 83 7.936 -5.876 3.012 1.00 0.00 H new ATOM 0 HE2 PHE A 83 3.777 -5.635 2.106 1.00 0.00 H new ATOM 0 HZ PHE A 83 5.609 -6.520 3.493 1.00 0.00 H new ATOM 845 N GLU A 84 6.922 -6.341 -1.880 1.00 0.00 N ATOM 846 CA GLU A 84 6.248 -7.627 -2.015 1.00 0.00 C ATOM 847 C GLU A 84 5.349 -7.899 -0.813 1.00 0.00 C ATOM 848 O GLU A 84 5.758 -7.724 0.335 1.00 0.00 O ATOM 849 CB GLU A 84 7.273 -8.752 -2.164 1.00 0.00 C ATOM 850 CG GLU A 84 6.742 -9.965 -2.910 1.00 0.00 C ATOM 851 CD GLU A 84 7.838 -10.746 -3.609 1.00 0.00 C ATOM 852 OE1 GLU A 84 8.984 -10.735 -3.113 1.00 0.00 O ATOM 853 OE2 GLU A 84 7.548 -11.370 -4.651 1.00 0.00 O ATOM 0 H GLU A 84 7.917 -6.407 -1.667 1.00 0.00 H new ATOM 0 HA GLU A 84 5.627 -7.590 -2.910 1.00 0.00 H new ATOM 0 HB2 GLU A 84 8.148 -8.368 -2.689 1.00 0.00 H new ATOM 0 HB3 GLU A 84 7.606 -9.062 -1.174 1.00 0.00 H new ATOM 0 HG2 GLU A 84 6.225 -10.620 -2.209 1.00 0.00 H new ATOM 0 HG3 GLU A 84 6.006 -9.641 -3.646 1.00 0.00 H new ATOM 860 N CYS A 85 4.120 -8.327 -1.085 1.00 0.00 N ATOM 861 CA CYS A 85 3.162 -8.623 -0.027 1.00 0.00 C ATOM 862 C CYS A 85 3.631 -9.804 0.818 1.00 0.00 C ATOM 863 O CYS A 85 4.060 -10.837 0.303 1.00 0.00 O ATOM 864 CB CYS A 85 1.787 -8.925 -0.627 1.00 0.00 C ATOM 865 SG CYS A 85 0.415 -8.816 0.567 1.00 0.00 S ATOM 0 H CYS A 85 3.765 -8.476 -2.029 1.00 0.00 H new ATOM 0 HA CYS A 85 3.087 -7.747 0.617 1.00 0.00 H new ATOM 0 HB2 CYS A 85 1.599 -8.230 -1.445 1.00 0.00 H new ATOM 0 HB3 CYS A 85 1.802 -9.927 -1.057 1.00 0.00 H new ATOM 0 HG CYS A 85 0.459 -7.668 1.175 1.00 0.00 H new ATOM 870 N PRO A 86 3.548 -9.649 2.148 1.00 0.00 N ATOM 871 CA PRO A 86 3.959 -10.692 3.093 1.00 0.00 C ATOM 872 C PRO A 86 3.019 -11.893 3.075 1.00 0.00 C ATOM 873 O PRO A 86 3.459 -13.039 3.157 1.00 0.00 O ATOM 874 CB PRO A 86 3.898 -9.985 4.449 1.00 0.00 C ATOM 875 CG PRO A 86 2.907 -8.889 4.261 1.00 0.00 C ATOM 876 CD PRO A 86 3.047 -8.445 2.831 1.00 0.00 C ATOM 0 HA PRO A 86 4.942 -11.097 2.852 1.00 0.00 H new ATOM 0 HB2 PRO A 86 3.587 -10.669 5.238 1.00 0.00 H new ATOM 0 HB3 PRO A 86 4.874 -9.592 4.735 1.00 0.00 H new ATOM 0 HG2 PRO A 86 1.895 -9.239 4.464 1.00 0.00 H new ATOM 0 HG3 PRO A 86 3.102 -8.064 4.947 1.00 0.00 H new ATOM 0 HD2 PRO A 86 2.094 -8.116 2.417 1.00 0.00 H new ATOM 0 HD3 PRO A 86 3.742 -7.610 2.735 1.00 0.00 H new ATOM 884 N GLY A 87 1.722 -11.622 2.967 1.00 0.00 N ATOM 885 CA GLY A 87 0.740 -12.691 2.941 1.00 0.00 C ATOM 886 C GLY A 87 0.394 -13.125 1.530 1.00 0.00 C ATOM 887 O GLY A 87 0.478 -14.307 1.199 1.00 0.00 O ATOM 0 H GLY A 87 1.333 -10.681 2.897 1.00 0.00 H new ATOM 0 HA2 GLY A 87 1.123 -13.546 3.497 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -0.166 -12.361 3.449 1.00 0.00 H new ATOM 891 N ALA A 88 0.001 -12.166 0.698 1.00 0.00 N ATOM 892 CA ALA A 88 -0.359 -12.456 -0.685 1.00 0.00 C ATOM 893 C ALA A 88 0.856 -12.912 -1.485 1.00 0.00 C ATOM 894 O ALA A 88 1.988 -12.537 -1.181 1.00 0.00 O ATOM 895 CB ALA A 88 -0.991 -11.232 -1.332 1.00 0.00 C ATOM 0 H ALA A 88 -0.076 -11.182 0.957 1.00 0.00 H new ATOM 0 HA ALA A 88 -1.085 -13.269 -0.683 1.00 0.00 H new ATOM 0 HB1 ALA A 88 -1.255 -11.462 -2.364 1.00 0.00 H new ATOM 0 HB2 ALA A 88 -1.889 -10.952 -0.781 1.00 0.00 H new ATOM 0 HB3 ALA A 88 -0.282 -10.404 -1.315 1.00 0.00 H new