USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 250 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 19 SER OG : rot -141:sc= -0.651 USER MOD Set 1.2: A 32 TYR OH : rot 180:sc= 0.437 USER MOD Single : A 1 ALA N :NH3+ -112:sc= 0.0797 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.813 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -169:sc= -0.0372 (180deg=-0.23) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN :FLIP amide:sc= -0.165 F(o=-0.76,f=-0.16) USER MOD Single : A 25 ASN : amide:sc= -3.55! C(o=-3.6!,f=-3.3!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 4:sc= -3.22! USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.236 5.456 10.473 1.00 0.00 N ATOM 2 CA ALA A 1 -11.315 4.915 9.091 1.00 0.00 C ATOM 3 C ALA A 1 -10.878 3.455 9.049 1.00 0.00 C ATOM 4 O ALA A 1 -10.320 2.935 10.015 1.00 0.00 O ATOM 5 CB ALA A 1 -10.458 5.749 8.150 1.00 0.00 C ATOM 0 H1 ALA A 1 -12.195 5.647 10.827 1.00 0.00 H new ATOM 0 H2 ALA A 1 -10.771 4.761 11.092 1.00 0.00 H new ATOM 0 H3 ALA A 1 -10.687 6.339 10.469 1.00 0.00 H new ATOM 0 HA ALA A 1 -12.354 4.967 8.764 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -10.524 5.342 7.141 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -10.814 6.779 8.150 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -9.421 5.724 8.484 1.00 0.00 H new ATOM 13 N VAL A 2 -11.134 2.798 7.921 1.00 0.00 N ATOM 14 CA VAL A 2 -10.767 1.397 7.751 1.00 0.00 C ATOM 15 C VAL A 2 -9.681 1.244 6.689 1.00 0.00 C ATOM 16 O VAL A 2 -9.571 2.064 5.778 1.00 0.00 O ATOM 17 CB VAL A 2 -11.982 0.524 7.359 1.00 0.00 C ATOM 18 CG1 VAL A 2 -12.370 -0.398 8.505 1.00 0.00 C ATOM 19 CG2 VAL A 2 -13.167 1.385 6.938 1.00 0.00 C ATOM 0 H VAL A 2 -11.594 3.214 7.111 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.390 1.054 8.715 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.693 -0.088 6.505 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -13.227 -1.004 8.210 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -11.531 -1.050 8.748 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -12.631 0.198 9.379 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -14.006 0.743 6.668 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -13.458 2.033 7.765 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.887 1.995 6.080 1.00 0.00 H new ATOM 29 N CYS A 3 -8.883 0.189 6.814 1.00 0.00 N ATOM 30 CA CYS A 3 -7.807 -0.070 5.865 1.00 0.00 C ATOM 31 C CYS A 3 -8.366 -0.475 4.505 1.00 0.00 C ATOM 32 O CYS A 3 -9.059 -1.485 4.383 1.00 0.00 O ATOM 33 CB CYS A 3 -6.883 -1.168 6.395 1.00 0.00 C ATOM 34 SG CYS A 3 -5.364 -1.400 5.415 1.00 0.00 S ATOM 0 H CYS A 3 -8.961 -0.500 7.562 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.235 0.850 5.744 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.607 -0.931 7.422 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.433 -2.109 6.422 1.00 0.00 H new ATOM 39 N VAL A 4 -8.060 0.320 3.484 1.00 0.00 N ATOM 40 CA VAL A 4 -8.532 0.044 2.133 1.00 0.00 C ATOM 41 C VAL A 4 -7.381 -0.379 1.226 1.00 0.00 C ATOM 42 O VAL A 4 -6.275 0.152 1.322 1.00 0.00 O ATOM 43 CB VAL A 4 -9.228 1.273 1.519 1.00 0.00 C ATOM 44 CG1 VAL A 4 -9.892 0.909 0.200 1.00 0.00 C ATOM 45 CG2 VAL A 4 -10.243 1.854 2.491 1.00 0.00 C ATOM 0 H VAL A 4 -7.487 1.160 3.567 1.00 0.00 H new ATOM 0 HA VAL A 4 -9.251 -0.771 2.209 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.472 2.033 1.321 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -10.378 1.790 -0.218 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -9.139 0.545 -0.498 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -10.636 0.131 0.370 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -10.724 2.721 2.039 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -10.996 1.101 2.724 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -9.737 2.156 3.408 1.00 0.00 H new ATOM 55 N TYR A 5 -7.650 -1.338 0.347 1.00 0.00 N ATOM 56 CA TYR A 5 -6.636 -1.833 -0.577 1.00 0.00 C ATOM 57 C TYR A 5 -6.263 -0.768 -1.603 1.00 0.00 C ATOM 58 O TYR A 5 -5.086 -0.563 -1.899 1.00 0.00 O ATOM 59 CB TYR A 5 -7.135 -3.087 -1.287 1.00 0.00 C ATOM 60 CG TYR A 5 -6.092 -3.744 -2.164 1.00 0.00 C ATOM 61 CD1 TYR A 5 -4.992 -4.385 -1.607 1.00 0.00 C ATOM 62 CD2 TYR A 5 -6.209 -3.723 -3.548 1.00 0.00 C ATOM 63 CE1 TYR A 5 -4.037 -4.985 -2.406 1.00 0.00 C ATOM 64 CE2 TYR A 5 -5.259 -4.322 -4.353 1.00 0.00 C ATOM 65 CZ TYR A 5 -4.175 -4.951 -3.777 1.00 0.00 C ATOM 66 OH TYR A 5 -3.227 -5.548 -4.576 1.00 0.00 O ATOM 0 H TYR A 5 -8.561 -1.788 0.255 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.745 -2.080 0.001 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.475 -3.805 -0.541 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -8.000 -2.828 -1.898 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.882 -4.415 -0.533 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -7.056 -3.231 -4.002 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.187 -5.478 -1.958 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -5.365 -4.298 -5.428 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.474 -5.435 -5.517 1.00 0.00 H new ATOM 76 N ARG A 6 -7.273 -0.096 -2.145 1.00 0.00 N ATOM 77 CA ARG A 6 -7.054 0.945 -3.138 1.00 0.00 C ATOM 78 C ARG A 6 -6.374 2.161 -2.516 1.00 0.00 C ATOM 79 O ARG A 6 -5.492 2.772 -3.124 1.00 0.00 O ATOM 80 CB ARG A 6 -8.381 1.354 -3.769 1.00 0.00 C ATOM 81 CG ARG A 6 -8.273 1.700 -5.245 1.00 0.00 C ATOM 82 CD ARG A 6 -8.411 0.463 -6.117 1.00 0.00 C ATOM 83 NE ARG A 6 -7.928 0.694 -7.477 1.00 0.00 N ATOM 84 CZ ARG A 6 -8.636 1.312 -8.420 1.00 0.00 C ATOM 85 NH1 ARG A 6 -9.856 1.763 -8.156 1.00 0.00 N ATOM 86 NH2 ARG A 6 -8.121 1.479 -9.631 1.00 0.00 N ATOM 0 H ARG A 6 -8.253 -0.255 -1.911 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.397 0.545 -3.911 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.097 0.542 -3.647 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.779 2.214 -3.231 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.047 2.421 -5.509 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.313 2.178 -5.439 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.854 -0.360 -5.669 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.457 0.158 -6.151 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.994 0.362 -7.718 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.256 1.637 -7.226 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.393 2.236 -8.883 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -7.184 1.134 -9.839 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -8.662 1.952 -10.355 1.00 0.00 H new ATOM 100 N THR A 7 -6.780 2.501 -1.296 1.00 0.00 N ATOM 101 CA THR A 7 -6.202 3.635 -0.592 1.00 0.00 C ATOM 102 C THR A 7 -4.779 3.309 -0.176 1.00 0.00 C ATOM 103 O THR A 7 -3.880 4.145 -0.268 1.00 0.00 O ATOM 104 CB THR A 7 -7.041 3.987 0.637 1.00 0.00 C ATOM 105 OG1 THR A 7 -8.420 4.011 0.312 1.00 0.00 O ATOM 106 CG2 THR A 7 -6.687 5.329 1.239 1.00 0.00 C ATOM 0 H THR A 7 -7.506 2.007 -0.777 1.00 0.00 H new ATOM 0 HA THR A 7 -6.192 4.496 -1.261 1.00 0.00 H new ATOM 0 HB THR A 7 -6.821 3.210 1.369 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.941 4.236 1.111 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.319 5.517 2.107 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.641 5.326 1.546 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.845 6.113 0.499 1.00 0.00 H new ATOM 114 N CYS A 8 -4.585 2.074 0.264 1.00 0.00 N ATOM 115 CA CYS A 8 -3.270 1.609 0.684 1.00 0.00 C ATOM 116 C CYS A 8 -2.343 1.505 -0.520 1.00 0.00 C ATOM 117 O CYS A 8 -1.148 1.787 -0.426 1.00 0.00 O ATOM 118 CB CYS A 8 -3.381 0.252 1.381 1.00 0.00 C ATOM 119 SG CYS A 8 -1.784 -0.440 1.922 1.00 0.00 S ATOM 0 H CYS A 8 -5.323 1.374 0.340 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.855 2.329 1.389 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.033 0.353 2.248 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.860 -0.454 0.703 1.00 0.00 H new ATOM 124 N ASP A 9 -2.909 1.106 -1.655 1.00 0.00 N ATOM 125 CA ASP A 9 -2.143 0.971 -2.885 1.00 0.00 C ATOM 126 C ASP A 9 -1.642 2.331 -3.353 1.00 0.00 C ATOM 127 O ASP A 9 -0.455 2.503 -3.631 1.00 0.00 O ATOM 128 CB ASP A 9 -2.998 0.323 -3.976 1.00 0.00 C ATOM 129 CG ASP A 9 -2.165 -0.188 -5.135 1.00 0.00 C ATOM 130 OD1 ASP A 9 -1.653 -1.323 -5.043 1.00 0.00 O ATOM 131 OD2 ASP A 9 -2.024 0.548 -6.135 1.00 0.00 O ATOM 0 H ASP A 9 -3.897 0.871 -1.746 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.283 0.332 -2.686 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.565 -0.503 -3.547 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -3.723 1.049 -4.345 1.00 0.00 H new ATOM 136 N LYS A 10 -2.552 3.298 -3.434 1.00 0.00 N ATOM 137 CA LYS A 10 -2.191 4.643 -3.864 1.00 0.00 C ATOM 138 C LYS A 10 -1.203 5.274 -2.889 1.00 0.00 C ATOM 139 O LYS A 10 -0.250 5.939 -3.297 1.00 0.00 O ATOM 140 CB LYS A 10 -3.437 5.522 -3.989 1.00 0.00 C ATOM 141 CG LYS A 10 -4.208 5.680 -2.689 1.00 0.00 C ATOM 142 CD LYS A 10 -5.282 6.750 -2.804 1.00 0.00 C ATOM 143 CE LYS A 10 -6.583 6.182 -3.351 1.00 0.00 C ATOM 144 NZ LYS A 10 -6.865 6.668 -4.730 1.00 0.00 N ATOM 0 H LYS A 10 -3.539 3.175 -3.209 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.716 4.568 -4.842 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.140 6.508 -4.347 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.098 5.095 -4.743 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.668 4.729 -2.420 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.519 5.940 -1.885 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.461 7.193 -1.824 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.931 7.550 -3.456 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.531 5.093 -3.353 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.406 6.460 -2.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.760 6.258 -5.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.940 7.705 -4.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.093 6.380 -5.364 1.00 0.00 H new ATOM 158 N ASP A 11 -1.433 5.055 -1.597 1.00 0.00 N ATOM 159 CA ASP A 11 -0.560 5.597 -0.564 1.00 0.00 C ATOM 160 C ASP A 11 0.867 5.099 -0.750 1.00 0.00 C ATOM 161 O ASP A 11 1.810 5.888 -0.803 1.00 0.00 O ATOM 162 CB ASP A 11 -1.069 5.203 0.820 1.00 0.00 C ATOM 163 CG ASP A 11 -0.901 6.315 1.837 1.00 0.00 C ATOM 164 OD1 ASP A 11 0.239 6.527 2.301 1.00 0.00 O ATOM 165 OD2 ASP A 11 -1.909 6.973 2.169 1.00 0.00 O ATOM 0 H ASP A 11 -2.216 4.506 -1.242 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.565 6.684 -0.650 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.123 4.932 0.753 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.533 4.318 1.162 1.00 0.00 H new ATOM 170 N CYS A 12 1.017 3.783 -0.853 1.00 0.00 N ATOM 171 CA CYS A 12 2.329 3.178 -1.037 1.00 0.00 C ATOM 172 C CYS A 12 2.938 3.605 -2.367 1.00 0.00 C ATOM 173 O CYS A 12 4.125 3.923 -2.444 1.00 0.00 O ATOM 174 CB CYS A 12 2.224 1.654 -0.977 1.00 0.00 C ATOM 175 SG CYS A 12 3.819 0.813 -0.722 1.00 0.00 S ATOM 0 H CYS A 12 0.246 3.116 -0.812 1.00 0.00 H new ATOM 0 HA CYS A 12 2.978 3.521 -0.231 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.546 1.378 -0.169 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.779 1.294 -1.904 1.00 0.00 H new ATOM 180 N LYS A 13 2.118 3.613 -3.413 1.00 0.00 N ATOM 181 CA LYS A 13 2.576 4.005 -4.741 1.00 0.00 C ATOM 182 C LYS A 13 3.156 5.416 -4.716 1.00 0.00 C ATOM 183 O LYS A 13 4.142 5.706 -5.393 1.00 0.00 O ATOM 184 CB LYS A 13 1.424 3.927 -5.746 1.00 0.00 C ATOM 185 CG LYS A 13 1.581 2.811 -6.766 1.00 0.00 C ATOM 186 CD LYS A 13 1.219 1.459 -6.173 1.00 0.00 C ATOM 187 CE LYS A 13 1.439 0.335 -7.172 1.00 0.00 C ATOM 188 NZ LYS A 13 0.639 0.528 -8.413 1.00 0.00 N ATOM 0 H LYS A 13 1.133 3.352 -3.367 1.00 0.00 H new ATOM 0 HA LYS A 13 3.360 3.314 -5.050 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.489 3.784 -5.204 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.346 4.879 -6.271 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.946 3.013 -7.628 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.610 2.788 -7.126 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.821 1.278 -5.282 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.176 1.467 -5.857 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.497 0.279 -7.428 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.171 -0.616 -6.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.670 -0.340 -8.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.347 0.742 -8.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.035 1.318 -8.962 1.00 0.00 H new ATOM 202 N ARG A 14 2.537 6.289 -3.927 1.00 0.00 N ATOM 203 CA ARG A 14 2.991 7.668 -3.810 1.00 0.00 C ATOM 204 C ARG A 14 3.844 7.859 -2.558 1.00 0.00 C ATOM 205 O ARG A 14 3.959 8.969 -2.038 1.00 0.00 O ATOM 206 CB ARG A 14 1.794 8.620 -3.774 1.00 0.00 C ATOM 207 CG ARG A 14 0.942 8.573 -5.032 1.00 0.00 C ATOM 208 CD ARG A 14 1.279 9.716 -5.976 1.00 0.00 C ATOM 209 NE ARG A 14 0.549 9.618 -7.237 1.00 0.00 N ATOM 210 CZ ARG A 14 0.411 10.627 -8.094 1.00 0.00 C ATOM 211 NH1 ARG A 14 0.950 11.811 -7.829 1.00 0.00 N ATOM 212 NH2 ARG A 14 -0.267 10.452 -9.220 1.00 0.00 N ATOM 0 H ARG A 14 1.720 6.065 -3.360 1.00 0.00 H new ATOM 0 HA ARG A 14 3.603 7.896 -4.683 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.171 8.375 -2.914 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.154 9.638 -3.627 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.096 7.622 -5.541 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.113 8.623 -4.761 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.044 10.665 -5.494 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.350 9.717 -6.177 1.00 0.00 H new ATOM 0 HE ARG A 14 0.120 8.724 -7.475 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.473 11.951 -6.965 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.841 12.580 -8.490 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -0.683 9.544 -9.429 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.373 11.225 -9.877 1.00 0.00 H new ATOM 226 N ARG A 15 4.441 6.771 -2.079 1.00 0.00 N ATOM 227 CA ARG A 15 5.282 6.821 -0.890 1.00 0.00 C ATOM 228 C ARG A 15 6.685 6.302 -1.194 1.00 0.00 C ATOM 229 O ARG A 15 7.359 5.758 -0.319 1.00 0.00 O ATOM 230 CB ARG A 15 4.650 6.006 0.242 1.00 0.00 C ATOM 231 CG ARG A 15 4.010 6.861 1.323 1.00 0.00 C ATOM 232 CD ARG A 15 5.009 7.831 1.934 1.00 0.00 C ATOM 233 NE ARG A 15 5.018 7.762 3.393 1.00 0.00 N ATOM 234 CZ ARG A 15 4.107 8.344 4.169 1.00 0.00 C ATOM 235 NH1 ARG A 15 3.112 9.039 3.631 1.00 0.00 N ATOM 236 NH2 ARG A 15 4.190 8.230 5.488 1.00 0.00 N ATOM 0 H ARG A 15 4.357 5.844 -2.497 1.00 0.00 H new ATOM 0 HA ARG A 15 5.363 7.861 -0.574 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.895 5.341 -0.178 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.415 5.375 0.695 1.00 0.00 H new ATOM 0 HG2 ARG A 15 3.174 7.418 0.900 1.00 0.00 H new ATOM 0 HG3 ARG A 15 3.603 6.218 2.103 1.00 0.00 H new ATOM 0 HD2 ARG A 15 6.007 7.610 1.555 1.00 0.00 H new ATOM 0 HD3 ARG A 15 4.766 8.846 1.621 1.00 0.00 H new ATOM 0 HE ARG A 15 5.767 7.237 3.844 1.00 0.00 H new ATOM 0 HH11 ARG A 15 3.043 9.129 2.617 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.417 9.483 4.231 1.00 0.00 H new ATOM 0 HH21 ARG A 15 4.952 7.696 5.907 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.492 8.676 6.083 1.00 0.00 H new ATOM 250 N GLY A 16 7.118 6.475 -2.439 1.00 0.00 N ATOM 251 CA GLY A 16 8.437 6.022 -2.836 1.00 0.00 C ATOM 252 C GLY A 16 8.601 4.520 -2.710 1.00 0.00 C ATOM 253 O GLY A 16 9.644 4.038 -2.268 1.00 0.00 O ATOM 0 H GLY A 16 6.578 6.921 -3.180 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.623 6.319 -3.868 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.188 6.518 -2.221 1.00 0.00 H new ATOM 257 N TYR A 17 7.569 3.778 -3.100 1.00 0.00 N ATOM 258 CA TYR A 17 7.606 2.322 -3.029 1.00 0.00 C ATOM 259 C TYR A 17 7.223 1.702 -4.369 1.00 0.00 C ATOM 260 O TYR A 17 6.835 2.407 -5.301 1.00 0.00 O ATOM 261 CB TYR A 17 6.668 1.819 -1.930 1.00 0.00 C ATOM 262 CG TYR A 17 7.245 1.945 -0.538 1.00 0.00 C ATOM 263 CD1 TYR A 17 8.123 0.990 -0.041 1.00 0.00 C ATOM 264 CD2 TYR A 17 6.913 3.019 0.277 1.00 0.00 C ATOM 265 CE1 TYR A 17 8.653 1.102 1.231 1.00 0.00 C ATOM 266 CE2 TYR A 17 7.439 3.138 1.550 1.00 0.00 C ATOM 267 CZ TYR A 17 8.308 2.177 2.022 1.00 0.00 C ATOM 268 OH TYR A 17 8.833 2.292 3.288 1.00 0.00 O ATOM 0 H TYR A 17 6.698 4.161 -3.468 1.00 0.00 H new ATOM 0 HA TYR A 17 8.626 2.020 -2.790 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.733 2.377 -1.979 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.426 0.773 -2.121 1.00 0.00 H new ATOM 0 HD1 TYR A 17 8.396 0.147 -0.658 1.00 0.00 H new ATOM 0 HD2 TYR A 17 6.233 3.774 -0.089 1.00 0.00 H new ATOM 0 HE1 TYR A 17 9.334 0.351 1.603 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.171 3.979 2.172 1.00 0.00 H new ATOM 0 HH TYR A 17 8.490 3.106 3.712 1.00 0.00 H new ATOM 278 N ARG A 18 7.336 0.380 -4.460 1.00 0.00 N ATOM 279 CA ARG A 18 7.004 -0.330 -5.689 1.00 0.00 C ATOM 280 C ARG A 18 5.574 -0.862 -5.647 1.00 0.00 C ATOM 281 O ARG A 18 4.832 -0.746 -6.623 1.00 0.00 O ATOM 282 CB ARG A 18 7.988 -1.479 -5.921 1.00 0.00 C ATOM 283 CG ARG A 18 9.068 -1.152 -6.940 1.00 0.00 C ATOM 284 CD ARG A 18 8.566 -1.341 -8.363 1.00 0.00 C ATOM 285 NE ARG A 18 7.982 -0.116 -8.904 1.00 0.00 N ATOM 286 CZ ARG A 18 7.169 -0.084 -9.958 1.00 0.00 C ATOM 287 NH1 ARG A 18 6.842 -1.206 -10.587 1.00 0.00 N ATOM 288 NH2 ARG A 18 6.682 1.073 -10.383 1.00 0.00 N ATOM 0 H ARG A 18 7.654 -0.219 -3.699 1.00 0.00 H new ATOM 0 HA ARG A 18 7.080 0.375 -6.517 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.460 -1.741 -4.974 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.437 -2.358 -6.256 1.00 0.00 H new ATOM 0 HG2 ARG A 18 9.399 -0.123 -6.803 1.00 0.00 H new ATOM 0 HG3 ARG A 18 9.935 -1.791 -6.771 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.391 -1.661 -8.999 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.822 -2.137 -8.382 1.00 0.00 H new ATOM 0 HE ARG A 18 8.211 0.767 -8.447 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.214 -2.099 -10.264 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.219 -1.175 -11.394 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.930 1.938 -9.903 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.059 1.098 -11.190 1.00 0.00 H new ATOM 302 N SER A 19 5.191 -1.443 -4.515 1.00 0.00 N ATOM 303 CA SER A 19 3.846 -1.987 -4.356 1.00 0.00 C ATOM 304 C SER A 19 3.434 -2.012 -2.888 1.00 0.00 C ATOM 305 O SER A 19 4.264 -2.214 -2.004 1.00 0.00 O ATOM 306 CB SER A 19 3.771 -3.398 -4.944 1.00 0.00 C ATOM 307 OG SER A 19 4.336 -4.351 -4.060 1.00 0.00 O ATOM 0 H SER A 19 5.790 -1.549 -3.696 1.00 0.00 H new ATOM 0 HA SER A 19 3.155 -1.338 -4.895 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.731 -3.656 -5.146 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.297 -3.426 -5.898 1.00 0.00 H new ATOM 0 HG SER A 19 4.835 -5.019 -4.575 1.00 0.00 H new ATOM 313 N GLY A 20 2.145 -1.805 -2.637 1.00 0.00 N ATOM 314 CA GLY A 20 1.644 -1.808 -1.274 1.00 0.00 C ATOM 315 C GLY A 20 0.542 -2.828 -1.065 1.00 0.00 C ATOM 316 O GLY A 20 -0.080 -3.284 -2.024 1.00 0.00 O ATOM 0 H GLY A 20 1.438 -1.635 -3.353 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.465 -2.019 -0.589 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.268 -0.815 -1.026 1.00 0.00 H new ATOM 320 N LYS A 21 0.301 -3.186 0.191 1.00 0.00 N ATOM 321 CA LYS A 21 -0.733 -4.160 0.522 1.00 0.00 C ATOM 322 C LYS A 21 -1.160 -4.026 1.980 1.00 0.00 C ATOM 323 O LYS A 21 -0.326 -3.850 2.868 1.00 0.00 O ATOM 324 CB LYS A 21 -0.229 -5.579 0.254 1.00 0.00 C ATOM 325 CG LYS A 21 -1.338 -6.617 0.195 1.00 0.00 C ATOM 326 CD LYS A 21 -0.914 -7.840 -0.603 1.00 0.00 C ATOM 327 CE LYS A 21 -1.416 -9.124 0.037 1.00 0.00 C ATOM 328 NZ LYS A 21 -0.390 -10.203 -0.005 1.00 0.00 N ATOM 0 H LYS A 21 0.807 -2.817 0.996 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.599 -3.964 -0.110 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.318 -5.589 -0.689 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.478 -5.858 1.035 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.611 -6.918 1.207 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.227 -6.176 -0.257 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.300 -7.764 -1.620 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.173 -7.869 -0.676 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.695 -8.929 1.072 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -2.316 -9.459 -0.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.771 -11.062 0.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.142 -10.408 -0.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.460 -9.894 0.509 1.00 0.00 H new ATOM 342 N CYS A 22 -2.465 -4.112 2.219 1.00 0.00 N ATOM 343 CA CYS A 22 -3.003 -4.000 3.570 1.00 0.00 C ATOM 344 C CYS A 22 -2.844 -5.313 4.331 1.00 0.00 C ATOM 345 O CYS A 22 -3.547 -6.287 4.062 1.00 0.00 O ATOM 346 CB CYS A 22 -4.479 -3.600 3.522 1.00 0.00 C ATOM 347 SG CYS A 22 -5.252 -3.411 5.161 1.00 0.00 S ATOM 0 H CYS A 22 -3.169 -4.259 1.495 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.441 -3.227 4.095 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.572 -2.660 2.978 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.030 -4.352 2.957 1.00 0.00 H new ATOM 352 N ILE A 23 -1.916 -5.330 5.282 1.00 0.00 N ATOM 353 CA ILE A 23 -1.664 -6.519 6.084 1.00 0.00 C ATOM 354 C ILE A 23 -1.703 -6.191 7.573 1.00 0.00 C ATOM 355 O ILE A 23 -1.243 -5.130 7.997 1.00 0.00 O ATOM 356 CB ILE A 23 -0.300 -7.152 5.743 1.00 0.00 C ATOM 357 CG1 ILE A 23 -0.165 -7.351 4.232 1.00 0.00 C ATOM 358 CG2 ILE A 23 -0.133 -8.477 6.473 1.00 0.00 C ATOM 359 CD1 ILE A 23 1.215 -7.029 3.702 1.00 0.00 C ATOM 0 H ILE A 23 -1.326 -4.532 5.516 1.00 0.00 H new ATOM 0 HA ILE A 23 -2.453 -7.233 5.849 1.00 0.00 H new ATOM 0 HB ILE A 23 0.488 -6.475 6.072 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -0.408 -8.385 3.987 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.896 -6.723 3.724 1.00 0.00 H new ATOM 0 HG21 ILE A 23 0.835 -8.911 6.222 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -0.187 -8.309 7.549 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -0.927 -9.161 6.172 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.238 -7.192 2.625 1.00 0.00 H new ATOM 0 HD12 ILE A 23 1.453 -5.987 3.916 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.949 -7.675 4.183 1.00 0.00 H new ATOM 371 N ASN A 24 -2.257 -7.106 8.365 1.00 0.00 N ATOM 372 CA ASN A 24 -2.357 -6.911 9.809 1.00 0.00 C ATOM 373 C ASN A 24 -2.969 -5.553 10.134 1.00 0.00 C ATOM 374 O ASN A 24 -2.397 -4.761 10.883 1.00 0.00 O ATOM 375 CB ASN A 24 -0.980 -7.020 10.452 1.00 0.00 C ATOM 376 CG ASN A 24 -0.431 -8.432 10.415 1.00 0.00 C ATOM 377 OD1 ASN A 24 0.725 -8.600 9.785 1.00 0.00 O flip ATOM 378 ND2 ASN A 24 -1.039 -9.361 10.948 1.00 0.00 N flip ATOM 0 H ASN A 24 -2.643 -7.989 8.031 1.00 0.00 H new ATOM 0 HA ASN A 24 -3.005 -7.690 10.210 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -0.289 -6.352 9.938 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -1.039 -6.684 11.487 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -1.925 -9.185 11.422 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -0.656 -10.306 10.916 1.00 0.00 H new ATOM 385 N ASN A 25 -4.131 -5.295 9.554 1.00 0.00 N ATOM 386 CA ASN A 25 -4.843 -4.035 9.759 1.00 0.00 C ATOM 387 C ASN A 25 -3.899 -2.840 9.631 1.00 0.00 C ATOM 388 O ASN A 25 -4.109 -1.801 10.257 1.00 0.00 O ATOM 389 CB ASN A 25 -5.531 -4.023 11.129 1.00 0.00 C ATOM 390 CG ASN A 25 -4.545 -3.994 12.281 1.00 0.00 C ATOM 391 OD1 ASN A 25 -3.751 -3.062 12.411 1.00 0.00 O ATOM 392 ND2 ASN A 25 -4.590 -5.019 13.125 1.00 0.00 N ATOM 0 H ASN A 25 -4.608 -5.946 8.931 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.604 -3.951 8.983 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -6.185 -3.154 11.194 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -6.164 -4.906 11.220 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.950 -5.055 13.919 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.264 -5.770 12.979 1.00 0.00 H new ATOM 399 N ALA A 26 -2.862 -2.998 8.814 1.00 0.00 N ATOM 400 CA ALA A 26 -1.888 -1.935 8.601 1.00 0.00 C ATOM 401 C ALA A 26 -1.406 -1.917 7.155 1.00 0.00 C ATOM 402 O ALA A 26 -0.995 -2.944 6.614 1.00 0.00 O ATOM 403 CB ALA A 26 -0.710 -2.100 9.550 1.00 0.00 C ATOM 0 H ALA A 26 -2.675 -3.852 8.289 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.375 -0.982 8.807 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.009 -1.299 9.380 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.064 -2.057 10.580 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.231 -3.062 9.371 1.00 0.00 H new ATOM 409 N CYS A 27 -1.460 -0.744 6.532 1.00 0.00 N ATOM 410 CA CYS A 27 -1.029 -0.594 5.147 1.00 0.00 C ATOM 411 C CYS A 27 0.462 -0.884 5.007 1.00 0.00 C ATOM 412 O CYS A 27 1.302 -0.082 5.414 1.00 0.00 O ATOM 413 CB CYS A 27 -1.335 0.819 4.646 1.00 0.00 C ATOM 414 SG CYS A 27 -0.895 1.100 2.901 1.00 0.00 S ATOM 0 H CYS A 27 -1.798 0.116 6.964 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.579 -1.314 4.541 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.399 1.017 4.778 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.798 1.537 5.265 1.00 0.00 H new ATOM 419 N LYS A 28 0.783 -2.038 4.429 1.00 0.00 N ATOM 420 CA LYS A 28 2.173 -2.435 4.235 1.00 0.00 C ATOM 421 C LYS A 28 2.705 -1.914 2.904 1.00 0.00 C ATOM 422 O LYS A 28 1.934 -1.538 2.021 1.00 0.00 O ATOM 423 CB LYS A 28 2.301 -3.960 4.294 1.00 0.00 C ATOM 424 CG LYS A 28 3.160 -4.453 5.447 1.00 0.00 C ATOM 425 CD LYS A 28 4.576 -4.767 4.993 1.00 0.00 C ATOM 426 CE LYS A 28 5.518 -4.935 6.175 1.00 0.00 C ATOM 427 NZ LYS A 28 6.798 -4.201 5.974 1.00 0.00 N ATOM 0 H LYS A 28 0.100 -2.714 4.087 1.00 0.00 H new ATOM 0 HA LYS A 28 2.768 -1.998 5.037 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.306 -4.397 4.380 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.726 -4.317 3.356 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.188 -3.696 6.231 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.710 -5.346 5.882 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.574 -5.679 4.396 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.938 -3.966 4.349 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.031 -4.574 7.081 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.727 -5.994 6.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.412 -4.341 6.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.275 -4.562 5.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.602 -3.187 5.856 1.00 0.00 H new ATOM 441 N CYS A 29 4.027 -1.892 2.767 1.00 0.00 N ATOM 442 CA CYS A 29 4.658 -1.414 1.542 1.00 0.00 C ATOM 443 C CYS A 29 5.693 -2.411 1.030 1.00 0.00 C ATOM 444 O CYS A 29 6.132 -3.298 1.762 1.00 0.00 O ATOM 445 CB CYS A 29 5.312 -0.057 1.782 1.00 0.00 C ATOM 446 SG CYS A 29 4.351 1.361 1.159 1.00 0.00 S ATOM 0 H CYS A 29 4.681 -2.199 3.487 1.00 0.00 H new ATOM 0 HA CYS A 29 3.883 -1.309 0.782 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.473 0.071 2.852 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.294 -0.051 1.309 1.00 0.00 H new ATOM 451 N TYR A 30 6.077 -2.259 -0.234 1.00 0.00 N ATOM 452 CA TYR A 30 7.059 -3.146 -0.847 1.00 0.00 C ATOM 453 C TYR A 30 7.989 -2.369 -1.781 1.00 0.00 C ATOM 454 O TYR A 30 7.571 -1.916 -2.847 1.00 0.00 O ATOM 455 CB TYR A 30 6.354 -4.260 -1.622 1.00 0.00 C ATOM 456 CG TYR A 30 5.435 -5.103 -0.767 1.00 0.00 C ATOM 457 CD1 TYR A 30 5.912 -5.753 0.365 1.00 0.00 C ATOM 458 CD2 TYR A 30 4.092 -5.250 -1.090 1.00 0.00 C ATOM 459 CE1 TYR A 30 5.077 -6.525 1.149 1.00 0.00 C ATOM 460 CE2 TYR A 30 3.251 -6.020 -0.311 1.00 0.00 C ATOM 461 CZ TYR A 30 3.748 -6.655 0.807 1.00 0.00 C ATOM 462 OH TYR A 30 2.913 -7.423 1.586 1.00 0.00 O ATOM 0 H TYR A 30 5.723 -1.530 -0.853 1.00 0.00 H new ATOM 0 HA TYR A 30 7.660 -3.588 -0.052 1.00 0.00 H new ATOM 0 HB2 TYR A 30 5.777 -3.817 -2.434 1.00 0.00 H new ATOM 0 HB3 TYR A 30 7.105 -4.905 -2.079 1.00 0.00 H new ATOM 0 HD1 TYR A 30 6.953 -5.653 0.636 1.00 0.00 H new ATOM 0 HD2 TYR A 30 3.699 -4.754 -1.965 1.00 0.00 H new ATOM 0 HE1 TYR A 30 5.463 -7.024 2.025 1.00 0.00 H new ATOM 0 HE2 TYR A 30 2.209 -6.124 -0.576 1.00 0.00 H new ATOM 0 HH TYR A 30 3.404 -7.749 2.369 1.00 0.00 H new ATOM 472 N PRO A 31 9.268 -2.202 -1.390 1.00 0.00 N ATOM 473 CA PRO A 31 10.253 -1.475 -2.197 1.00 0.00 C ATOM 474 C PRO A 31 10.760 -2.295 -3.375 1.00 0.00 C ATOM 475 O PRO A 31 10.857 -1.795 -4.496 1.00 0.00 O ATOM 476 CB PRO A 31 11.389 -1.220 -1.209 1.00 0.00 C ATOM 477 CG PRO A 31 11.308 -2.344 -0.236 1.00 0.00 C ATOM 478 CD PRO A 31 9.851 -2.707 -0.130 1.00 0.00 C ATOM 0 HA PRO A 31 9.831 -0.572 -2.638 1.00 0.00 H new ATOM 0 HB2 PRO A 31 12.355 -1.203 -1.713 1.00 0.00 H new ATOM 0 HB3 PRO A 31 11.272 -0.257 -0.712 1.00 0.00 H new ATOM 0 HG2 PRO A 31 11.897 -3.196 -0.576 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.706 -2.048 0.734 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.714 -3.784 -0.029 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.386 -2.243 0.740 1.00 0.00 H new ATOM 486 N TYR A 32 11.086 -3.555 -3.094 1.00 0.00 N ATOM 487 CA TYR A 32 11.596 -4.499 -4.092 1.00 0.00 C ATOM 488 C TYR A 32 11.326 -4.043 -5.529 1.00 0.00 C ATOM 489 O TYR A 32 10.148 -3.793 -5.858 1.00 0.00 O ATOM 490 CB TYR A 32 10.973 -5.877 -3.855 1.00 0.00 C ATOM 491 CG TYR A 32 9.558 -6.008 -4.377 1.00 0.00 C ATOM 492 CD1 TYR A 32 8.585 -5.076 -4.039 1.00 0.00 C ATOM 493 CD2 TYR A 32 9.198 -7.060 -5.210 1.00 0.00 C ATOM 494 CE1 TYR A 32 7.293 -5.188 -4.517 1.00 0.00 C ATOM 495 CE2 TYR A 32 7.908 -7.179 -5.692 1.00 0.00 C ATOM 496 CZ TYR A 32 6.959 -6.240 -5.342 1.00 0.00 C ATOM 497 OH TYR A 32 5.674 -6.355 -5.819 1.00 0.00 O ATOM 498 OXT TYR A 32 12.297 -3.941 -6.308 1.00 0.00 O ATOM 0 H TYR A 32 11.004 -3.955 -2.159 1.00 0.00 H new ATOM 0 HA TYR A 32 12.678 -4.547 -3.973 1.00 0.00 H new ATOM 0 HB2 TYR A 32 11.597 -6.634 -4.331 1.00 0.00 H new ATOM 0 HB3 TYR A 32 10.976 -6.087 -2.786 1.00 0.00 H new ATOM 0 HD1 TYR A 32 8.842 -4.250 -3.392 1.00 0.00 H new ATOM 0 HD2 TYR A 32 9.938 -7.797 -5.485 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.549 -4.454 -4.245 1.00 0.00 H new ATOM 0 HE2 TYR A 32 7.644 -8.002 -6.339 1.00 0.00 H new ATOM 0 HH TYR A 32 5.606 -7.151 -6.387 1.00 0.00 H new TER 508 TYR A 32