USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 253 hydrogens (4 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 24 CYS SG : rot -73:sc= -26.5! USER MOD Set 1.2: A 36 CYS SG : rot -166:sc= -21.8! USER MOD Single : A 6 ASN : amide:sc=-0.00199 X(o=-0.002,f=-0.084) USER MOD Single : A 9 THR OG1 : rot 30:sc= 0.889 USER MOD Single : A 13 THR OG1 : rot -73:sc= 0.123 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -5.57! C(o=-5.6!,f=-12!) USER MOD Single : A 35 TYR OH : rot 180:sc= -0.624 USER MOD ----------------------------------------------------------------- HETATM 1 C 4LT A 1 2.726 0.943 -5.388 1.00 61.50 C HETATM 2 O 4LT A 1 3.522 1.391 -6.212 1.00 25.33 O HETATM 3 CA 4LT A 1 3.082 1.104 -3.930 1.00 71.45 C HETATM 4 CB 4LT A 1 3.874 -0.110 -3.463 1.00 33.44 C HETATM 5 F 4LT A 1 3.853 2.251 -3.765 1.00 54.32 F ATOM 10 N GLY A 2 1.593 0.338 -5.732 1.00 62.43 N ATOM 11 CA GLY A 2 1.234 0.174 -7.129 1.00 25.51 C ATOM 12 C GLY A 2 -0.253 -0.040 -7.324 1.00 74.21 C ATOM 13 O GLY A 2 -0.970 0.872 -7.738 1.00 33.42 O ATOM 0 H GLY A 2 0.918 -0.041 -5.069 1.00 62.43 H new ATOM 0 HA2 GLY A 2 1.547 1.056 -7.687 1.00 25.51 H new ATOM 0 HA3 GLY A 2 1.778 -0.675 -7.543 1.00 25.51 H new ATOM 17 N CYS A 3 -0.720 -1.248 -7.027 1.00 60.55 N ATOM 18 CA CYS A 3 -2.132 -1.581 -7.174 1.00 42.04 C ATOM 19 C CYS A 3 -2.767 -1.867 -5.817 1.00 15.31 C ATOM 20 O CYS A 3 -2.106 -2.356 -4.901 1.00 62.41 O ATOM 21 CB CYS A 3 -2.299 -2.793 -8.093 1.00 40.23 C ATOM 22 SG CYS A 3 -1.818 -4.376 -7.331 1.00 12.11 S ATOM 0 H CYS A 3 -0.140 -2.013 -6.683 1.00 60.55 H new ATOM 0 HA CYS A 3 -2.637 -0.724 -7.619 1.00 42.04 H new ATOM 0 HB2 CYS A 3 -3.340 -2.856 -8.408 1.00 40.23 H new ATOM 0 HB3 CYS A 3 -1.702 -2.639 -8.992 1.00 40.23 H new ATOM 27 N ILE A 4 -4.054 -1.558 -5.696 1.00 10.45 N ATOM 28 CA ILE A 4 -4.779 -1.782 -4.451 1.00 71.32 C ATOM 29 C ILE A 4 -6.188 -1.204 -4.524 1.00 73.40 C ATOM 30 O ILE A 4 -6.373 0.013 -4.526 1.00 5.51 O ATOM 31 CB ILE A 4 -4.043 -1.160 -3.250 1.00 64.02 C ATOM 32 CG1 ILE A 4 -4.936 -1.183 -2.008 1.00 52.15 C ATOM 33 CG2 ILE A 4 -3.611 0.263 -3.573 1.00 32.22 C ATOM 34 CD1 ILE A 4 -4.164 -1.254 -0.710 1.00 32.44 C ATOM 0 H ILE A 4 -4.616 -1.152 -6.444 1.00 10.45 H new ATOM 0 HA ILE A 4 -4.838 -2.861 -4.311 1.00 71.32 H new ATOM 0 HB ILE A 4 -3.151 -1.752 -3.043 1.00 64.02 H new ATOM 0 HG12 ILE A 4 -5.559 -0.289 -2.002 1.00 52.15 H new ATOM 0 HG13 ILE A 4 -5.608 -2.039 -2.069 1.00 52.15 H new ATOM 0 HG21 ILE A 4 -3.092 0.689 -2.715 1.00 32.22 H new ATOM 0 HG22 ILE A 4 -2.942 0.254 -4.433 1.00 32.22 H new ATOM 0 HG23 ILE A 4 -4.489 0.867 -3.803 1.00 32.22 H new ATOM 0 HD11 ILE A 4 -4.861 -1.267 0.128 1.00 32.44 H new ATOM 0 HD12 ILE A 4 -3.561 -2.162 -0.694 1.00 32.44 H new ATOM 0 HD13 ILE A 4 -3.512 -0.384 -0.626 1.00 32.44 H new ATOM 46 N LEU A 5 -7.181 -2.086 -4.582 1.00 43.42 N ATOM 47 CA LEU A 5 -8.575 -1.664 -4.653 1.00 54.30 C ATOM 48 C LEU A 5 -9.456 -2.542 -3.769 1.00 45.32 C ATOM 49 O LEU A 5 -10.682 -2.466 -3.828 1.00 20.32 O ATOM 50 CB LEU A 5 -9.072 -1.716 -6.099 1.00 43.10 C ATOM 51 CG LEU A 5 -9.228 -0.368 -6.804 1.00 71.11 C ATOM 52 CD1 LEU A 5 -10.169 0.536 -6.024 1.00 12.52 C ATOM 53 CD2 LEU A 5 -7.873 0.299 -6.986 1.00 4.11 C ATOM 0 H LEU A 5 -7.046 -3.097 -4.581 1.00 43.42 H new ATOM 0 HA LEU A 5 -8.636 -0.638 -4.291 1.00 54.30 H new ATOM 0 HB2 LEU A 5 -8.381 -2.328 -6.678 1.00 43.10 H new ATOM 0 HB3 LEU A 5 -10.036 -2.224 -6.113 1.00 43.10 H new ATOM 0 HG LEU A 5 -9.659 -0.543 -7.790 1.00 71.11 H new ATOM 0 HD11 LEU A 5 -10.268 1.491 -6.541 1.00 12.52 H new ATOM 0 HD12 LEU A 5 -11.148 0.062 -5.946 1.00 12.52 H new ATOM 0 HD13 LEU A 5 -9.767 0.704 -5.025 1.00 12.52 H new ATOM 0 HD21 LEU A 5 -8.004 1.257 -7.489 1.00 4.11 H new ATOM 0 HD22 LEU A 5 -7.413 0.461 -6.011 1.00 4.11 H new ATOM 0 HD23 LEU A 5 -7.230 -0.342 -7.588 1.00 4.11 H new ATOM 65 N ASN A 6 -8.820 -3.373 -2.949 1.00 40.44 N ATOM 66 CA ASN A 6 -9.545 -4.264 -2.052 1.00 33.14 C ATOM 67 C ASN A 6 -8.580 -5.130 -1.247 1.00 40.53 C ATOM 68 O ASN A 6 -8.876 -6.282 -0.934 1.00 15.54 O ATOM 69 CB ASN A 6 -10.504 -5.153 -2.847 1.00 23.15 C ATOM 70 CG ASN A 6 -11.893 -5.192 -2.241 1.00 15.43 C ATOM 71 OD1 ASN A 6 -12.508 -4.152 -2.004 1.00 14.23 O ATOM 72 ND2 ASN A 6 -12.395 -6.395 -1.987 1.00 1.21 N ATOM 0 H ASN A 6 -7.805 -3.447 -2.888 1.00 40.44 H new ATOM 0 HA ASN A 6 -10.120 -3.651 -1.358 1.00 33.14 H new ATOM 0 HB2 ASN A 6 -10.568 -4.788 -3.872 1.00 23.15 H new ATOM 0 HB3 ASN A 6 -10.102 -6.165 -2.894 1.00 23.15 H new ATOM 0 HD21 ASN A 6 -13.326 -6.484 -1.579 1.00 1.21 H new ATOM 0 HD22 ASN A 6 -11.850 -7.230 -2.200 1.00 1.21 H new ATOM 79 N GLY A 7 -7.423 -4.565 -0.916 1.00 44.22 N ATOM 80 CA GLY A 7 -6.431 -5.298 -0.151 1.00 73.31 C ATOM 81 C GLY A 7 -5.621 -6.248 -1.011 1.00 54.02 C ATOM 82 O GLY A 7 -5.102 -5.859 -2.057 1.00 43.21 O ATOM 0 H GLY A 7 -7.155 -3.613 -1.164 1.00 44.22 H new ATOM 0 HA2 GLY A 7 -5.759 -4.592 0.337 1.00 73.31 H new ATOM 0 HA3 GLY A 7 -6.929 -5.862 0.638 1.00 73.31 H new ATOM 86 N ARG A 8 -5.512 -7.497 -0.570 1.00 11.34 N ATOM 87 CA ARG A 8 -4.757 -8.504 -1.305 1.00 41.21 C ATOM 88 C ARG A 8 -3.306 -8.068 -1.490 1.00 31.24 C ATOM 89 O ARG A 8 -2.495 -8.164 -0.568 1.00 12.13 O ATOM 90 CB ARG A 8 -5.401 -8.760 -2.669 1.00 10.12 C ATOM 91 CG ARG A 8 -6.659 -9.611 -2.598 1.00 44.32 C ATOM 92 CD ARG A 8 -6.325 -11.086 -2.440 1.00 40.14 C ATOM 93 NE ARG A 8 -7.526 -11.910 -2.333 1.00 22.15 N ATOM 94 CZ ARG A 8 -8.237 -12.030 -1.217 1.00 52.31 C ATOM 95 NH1 ARG A 8 -7.871 -11.381 -0.120 1.00 65.43 N ATOM 96 NH2 ARG A 8 -9.318 -12.799 -1.198 1.00 13.14 N ATOM 0 H ARG A 8 -5.937 -7.836 0.293 1.00 11.34 H new ATOM 0 HA ARG A 8 -4.770 -9.427 -0.725 1.00 41.21 H new ATOM 0 HB2 ARG A 8 -5.645 -7.804 -3.131 1.00 10.12 H new ATOM 0 HB3 ARG A 8 -4.676 -9.252 -3.317 1.00 10.12 H new ATOM 0 HG2 ARG A 8 -7.274 -9.284 -1.759 1.00 44.32 H new ATOM 0 HG3 ARG A 8 -7.250 -9.465 -3.502 1.00 44.32 H new ATOM 0 HD2 ARG A 8 -5.733 -11.417 -3.293 1.00 40.14 H new ATOM 0 HD3 ARG A 8 -5.709 -11.225 -1.551 1.00 40.14 H new ATOM 0 HE ARG A 8 -7.836 -12.421 -3.160 1.00 22.15 H new ATOM 0 HH11 ARG A 8 -7.041 -10.788 -0.131 1.00 65.43 H new ATOM 0 HH12 ARG A 8 -8.419 -11.475 0.735 1.00 65.43 H new ATOM 0 HH21 ARG A 8 -9.604 -13.298 -2.040 1.00 13.14 H new ATOM 0 HH22 ARG A 8 -9.864 -12.891 -0.341 1.00 13.14 H new ATOM 110 N THR A 9 -2.985 -7.590 -2.688 1.00 10.44 N ATOM 111 CA THR A 9 -1.633 -7.141 -2.994 1.00 63.01 C ATOM 112 C THR A 9 -0.592 -8.060 -2.364 1.00 75.32 C ATOM 113 O THR A 9 -0.028 -7.748 -1.315 1.00 73.33 O ATOM 114 CB THR A 9 -1.393 -5.701 -2.502 1.00 55.04 C ATOM 115 OG1 THR A 9 -1.636 -5.618 -1.094 1.00 2.34 O ATOM 116 CG2 THR A 9 -2.297 -4.722 -3.236 1.00 41.53 C ATOM 0 H THR A 9 -3.643 -7.504 -3.462 1.00 10.44 H new ATOM 0 HA THR A 9 -1.530 -7.169 -4.079 1.00 63.01 H new ATOM 0 HB THR A 9 -0.355 -5.438 -2.707 1.00 55.04 H new ATOM 0 HG1 THR A 9 -1.429 -6.479 -0.675 1.00 2.34 H new ATOM 0 HG21 THR A 9 -2.110 -3.712 -2.872 1.00 41.53 H new ATOM 0 HG22 THR A 9 -2.090 -4.767 -4.305 1.00 41.53 H new ATOM 0 HG23 THR A 9 -3.340 -4.985 -3.057 1.00 41.53 H new ATOM 124 N ASP A 10 -0.343 -9.194 -3.010 1.00 42.35 N ATOM 125 CA ASP A 10 0.632 -10.158 -2.514 1.00 31.20 C ATOM 126 C ASP A 10 0.552 -10.279 -0.995 1.00 41.33 C ATOM 127 O ASP A 10 1.360 -9.695 -0.272 1.00 44.32 O ATOM 128 CB ASP A 10 2.045 -9.749 -2.932 1.00 50.30 C ATOM 129 CG ASP A 10 2.377 -8.325 -2.532 1.00 42.41 C ATOM 130 OD1 ASP A 10 1.971 -7.395 -3.259 1.00 54.51 O ATOM 131 OD2 ASP A 10 3.045 -8.140 -1.493 1.00 33.34 O ATOM 0 H ASP A 10 -0.803 -9.468 -3.878 1.00 42.35 H new ATOM 0 HA ASP A 10 0.400 -11.129 -2.951 1.00 31.20 H new ATOM 0 HB2 ASP A 10 2.766 -10.429 -2.478 1.00 50.30 H new ATOM 0 HB3 ASP A 10 2.146 -9.853 -4.012 1.00 50.30 H new ATOM 136 N LEU A 11 -0.427 -11.038 -0.518 1.00 75.50 N ATOM 137 CA LEU A 11 -0.614 -11.235 0.915 1.00 30.14 C ATOM 138 C LEU A 11 -0.743 -12.718 1.250 1.00 45.25 C ATOM 139 O LEU A 11 0.199 -13.337 1.743 1.00 32.22 O ATOM 140 CB LEU A 11 -1.856 -10.483 1.396 1.00 53.21 C ATOM 141 CG LEU A 11 -1.606 -9.311 2.345 1.00 3.43 C ATOM 142 CD1 LEU A 11 -1.191 -9.815 3.719 1.00 61.24 C ATOM 143 CD2 LEU A 11 -0.546 -8.379 1.775 1.00 71.33 C ATOM 0 H LEU A 11 -1.104 -11.528 -1.103 1.00 75.50 H new ATOM 0 HA LEU A 11 0.264 -10.841 1.427 1.00 30.14 H new ATOM 0 HB2 LEU A 11 -2.391 -10.109 0.523 1.00 53.21 H new ATOM 0 HB3 LEU A 11 -2.516 -11.193 1.894 1.00 53.21 H new ATOM 0 HG LEU A 11 -2.535 -8.751 2.451 1.00 3.43 H new ATOM 0 HD11 LEU A 11 -1.017 -8.966 4.381 1.00 61.24 H new ATOM 0 HD12 LEU A 11 -1.983 -10.441 4.131 1.00 61.24 H new ATOM 0 HD13 LEU A 11 -0.275 -10.400 3.631 1.00 61.24 H new ATOM 0 HD21 LEU A 11 -0.381 -7.551 2.464 1.00 71.33 H new ATOM 0 HD22 LEU A 11 0.386 -8.928 1.638 1.00 71.33 H new ATOM 0 HD23 LEU A 11 -0.882 -7.990 0.814 1.00 71.33 H new ATOM 155 N GLY A 12 -1.915 -13.282 0.974 1.00 2.15 N ATOM 156 CA GLY A 12 -2.144 -14.688 1.250 1.00 33.14 C ATOM 157 C GLY A 12 -1.778 -15.576 0.078 1.00 21.31 C ATOM 158 O GLY A 12 -0.649 -15.537 -0.412 1.00 41.12 O ATOM 0 H GLY A 12 -2.709 -12.790 0.564 1.00 2.15 H new ATOM 0 HA2 GLY A 12 -1.560 -14.984 2.122 1.00 33.14 H new ATOM 0 HA3 GLY A 12 -3.193 -14.839 1.503 1.00 33.14 H new ATOM 162 N THR A 13 -2.734 -16.383 -0.373 1.00 41.52 N ATOM 163 CA THR A 13 -2.506 -17.287 -1.493 1.00 44.32 C ATOM 164 C THR A 13 -2.235 -16.513 -2.778 1.00 54.24 C ATOM 165 O THR A 13 -1.627 -17.035 -3.714 1.00 32.14 O ATOM 166 CB THR A 13 -3.709 -18.222 -1.714 1.00 71.32 C ATOM 167 OG1 THR A 13 -4.787 -17.846 -0.850 1.00 54.14 O ATOM 168 CG2 THR A 13 -3.324 -19.670 -1.452 1.00 32.44 C ATOM 0 H THR A 13 -3.674 -16.428 0.021 1.00 41.52 H new ATOM 0 HA THR A 13 -1.631 -17.887 -1.242 1.00 44.32 H new ATOM 0 HB THR A 13 -4.027 -18.129 -2.752 1.00 71.32 H new ATOM 0 HG1 THR A 13 -4.574 -18.106 0.071 1.00 54.14 H new ATOM 0 HG21 THR A 13 -4.190 -20.312 -1.614 1.00 32.44 H new ATOM 0 HG22 THR A 13 -2.523 -19.962 -2.131 1.00 32.44 H new ATOM 0 HG23 THR A 13 -2.983 -19.775 -0.422 1.00 32.44 H new ATOM 176 N LEU A 14 -2.690 -15.265 -2.819 1.00 21.22 N ATOM 177 CA LEU A 14 -2.496 -14.418 -3.990 1.00 52.14 C ATOM 178 C LEU A 14 -1.026 -14.046 -4.157 1.00 33.24 C ATOM 179 O LEU A 14 -0.610 -13.573 -5.215 1.00 13.10 O ATOM 180 CB LEU A 14 -3.345 -13.150 -3.873 1.00 65.44 C ATOM 181 CG LEU A 14 -3.229 -12.156 -5.029 1.00 62.24 C ATOM 182 CD1 LEU A 14 -2.053 -11.217 -4.810 1.00 50.00 C ATOM 183 CD2 LEU A 14 -3.086 -12.892 -6.354 1.00 20.34 C ATOM 0 H LEU A 14 -3.196 -14.818 -2.054 1.00 21.22 H new ATOM 0 HA LEU A 14 -2.811 -14.979 -4.870 1.00 52.14 H new ATOM 0 HB2 LEU A 14 -4.390 -13.444 -3.777 1.00 65.44 H new ATOM 0 HB3 LEU A 14 -3.072 -12.638 -2.951 1.00 65.44 H new ATOM 0 HG LEU A 14 -4.142 -11.561 -5.063 1.00 62.24 H new ATOM 0 HD11 LEU A 14 -1.986 -10.517 -5.643 1.00 50.00 H new ATOM 0 HD12 LEU A 14 -2.197 -10.664 -3.882 1.00 50.00 H new ATOM 0 HD13 LEU A 14 -1.132 -11.796 -4.748 1.00 50.00 H new ATOM 0 HD21 LEU A 14 -3.005 -12.168 -7.165 1.00 20.34 H new ATOM 0 HD22 LEU A 14 -2.190 -13.513 -6.331 1.00 20.34 H new ATOM 0 HD23 LEU A 14 -3.960 -13.522 -6.516 1.00 20.34 H new ATOM 195 N LEU A 15 -0.244 -14.265 -3.106 1.00 23.42 N ATOM 196 CA LEU A 15 1.182 -13.956 -3.136 1.00 14.35 C ATOM 197 C LEU A 15 1.815 -14.430 -4.440 1.00 13.51 C ATOM 198 O LEU A 15 2.776 -13.834 -4.928 1.00 33.31 O ATOM 199 CB LEU A 15 1.890 -14.606 -1.946 1.00 32.12 C ATOM 200 CG LEU A 15 3.028 -13.800 -1.319 1.00 53.52 C ATOM 201 CD1 LEU A 15 3.976 -13.291 -2.394 1.00 24.23 C ATOM 202 CD2 LEU A 15 2.474 -12.641 -0.503 1.00 14.11 C ATOM 0 H LEU A 15 -0.573 -14.655 -2.223 1.00 23.42 H new ATOM 0 HA LEU A 15 1.295 -12.874 -3.071 1.00 14.35 H new ATOM 0 HB2 LEU A 15 1.148 -14.809 -1.174 1.00 32.12 H new ATOM 0 HB3 LEU A 15 2.288 -15.569 -2.267 1.00 32.12 H new ATOM 0 HG LEU A 15 3.586 -14.455 -0.650 1.00 53.52 H new ATOM 0 HD11 LEU A 15 4.780 -12.720 -1.930 1.00 24.23 H new ATOM 0 HD12 LEU A 15 4.399 -14.137 -2.936 1.00 24.23 H new ATOM 0 HD13 LEU A 15 3.430 -12.651 -3.087 1.00 24.23 H new ATOM 0 HD21 LEU A 15 3.298 -12.078 -0.064 1.00 14.11 H new ATOM 0 HD22 LEU A 15 1.891 -11.986 -1.151 1.00 14.11 H new ATOM 0 HD23 LEU A 15 1.835 -13.028 0.291 1.00 14.11 H new ATOM 214 N PHE A 16 1.268 -15.503 -5.001 1.00 24.21 N ATOM 215 CA PHE A 16 1.779 -16.056 -6.250 1.00 32.41 C ATOM 216 C PHE A 16 0.778 -17.032 -6.862 1.00 31.23 C ATOM 217 O PHE A 16 -0.294 -17.270 -6.304 1.00 42.43 O ATOM 218 CB PHE A 16 3.115 -16.762 -6.011 1.00 64.02 C ATOM 219 CG PHE A 16 4.299 -15.839 -6.069 1.00 61.43 C ATOM 220 CD1 PHE A 16 4.632 -15.192 -7.248 1.00 64.23 C ATOM 221 CD2 PHE A 16 5.078 -15.619 -4.945 1.00 42.20 C ATOM 222 CE1 PHE A 16 5.722 -14.343 -7.305 1.00 33.35 C ATOM 223 CE2 PHE A 16 6.168 -14.771 -4.995 1.00 44.41 C ATOM 224 CZ PHE A 16 6.490 -14.131 -6.176 1.00 72.33 C ATOM 0 H PHE A 16 0.471 -16.007 -4.611 1.00 24.21 H new ATOM 0 HA PHE A 16 1.931 -15.232 -6.948 1.00 32.41 H new ATOM 0 HB2 PHE A 16 3.091 -17.248 -5.036 1.00 64.02 H new ATOM 0 HB3 PHE A 16 3.240 -17.548 -6.756 1.00 64.02 H new ATOM 0 HD1 PHE A 16 4.033 -15.353 -8.133 1.00 64.23 H new ATOM 0 HD2 PHE A 16 4.831 -16.116 -4.019 1.00 42.20 H new ATOM 0 HE1 PHE A 16 5.973 -13.846 -8.231 1.00 33.35 H new ATOM 0 HE2 PHE A 16 6.768 -14.609 -4.111 1.00 44.41 H new ATOM 0 HZ PHE A 16 7.340 -13.466 -6.217 1.00 72.33 H new ATOM 234 N ARG A 17 1.136 -17.594 -8.012 1.00 14.02 N ATOM 235 CA ARG A 17 0.269 -18.542 -8.701 1.00 30.40 C ATOM 236 C ARG A 17 -1.157 -18.006 -8.796 1.00 25.51 C ATOM 237 O ARG A 17 -2.114 -18.774 -8.896 1.00 54.23 O ATOM 238 CB ARG A 17 0.272 -19.889 -7.975 1.00 53.00 C ATOM 239 CG ARG A 17 -0.461 -20.988 -8.727 1.00 40.13 C ATOM 240 CD ARG A 17 -1.562 -21.604 -7.879 1.00 74.52 C ATOM 241 NE ARG A 17 -2.683 -22.071 -8.692 1.00 24.01 N ATOM 242 CZ ARG A 17 -3.637 -22.875 -8.236 1.00 25.20 C ATOM 243 NH1 ARG A 17 -3.606 -23.299 -6.980 1.00 74.52 N ATOM 244 NH2 ARG A 17 -4.624 -23.256 -9.037 1.00 24.22 N ATOM 0 H ARG A 17 2.020 -17.409 -8.486 1.00 14.02 H new ATOM 0 HA ARG A 17 0.654 -18.680 -9.711 1.00 30.40 H new ATOM 0 HB2 ARG A 17 1.303 -20.200 -7.808 1.00 53.00 H new ATOM 0 HB3 ARG A 17 -0.186 -19.764 -6.994 1.00 53.00 H new ATOM 0 HG2 ARG A 17 -0.890 -20.580 -9.642 1.00 40.13 H new ATOM 0 HG3 ARG A 17 0.247 -21.762 -9.024 1.00 40.13 H new ATOM 0 HD2 ARG A 17 -1.156 -22.439 -7.308 1.00 74.52 H new ATOM 0 HD3 ARG A 17 -1.919 -20.868 -7.158 1.00 74.52 H new ATOM 0 HE ARG A 17 -2.736 -21.763 -9.663 1.00 24.01 H new ATOM 0 HH11 ARG A 17 -2.849 -23.008 -6.362 1.00 74.52 H new ATOM 0 HH12 ARG A 17 -4.340 -23.916 -6.632 1.00 74.52 H new ATOM 0 HH21 ARG A 17 -4.650 -22.931 -10.004 1.00 24.22 H new ATOM 0 HH22 ARG A 17 -5.356 -23.873 -8.686 1.00 24.22 H new ATOM 258 N CYS A 18 -1.290 -16.685 -8.763 1.00 4.21 N ATOM 259 CA CYS A 18 -2.597 -16.045 -8.844 1.00 71.11 C ATOM 260 C CYS A 18 -3.665 -17.043 -9.284 1.00 25.01 C ATOM 261 O CYS A 18 -3.708 -17.449 -10.445 1.00 74.13 O ATOM 262 CB CYS A 18 -2.552 -14.867 -9.819 1.00 51.12 C ATOM 263 SG CYS A 18 -1.862 -15.280 -11.454 1.00 30.44 S ATOM 0 H CYS A 18 -0.508 -16.036 -8.681 1.00 4.21 H new ATOM 0 HA CYS A 18 -2.855 -15.677 -7.851 1.00 71.11 H new ATOM 0 HB2 CYS A 18 -3.562 -14.479 -9.950 1.00 51.12 H new ATOM 0 HB3 CYS A 18 -1.958 -14.067 -9.378 1.00 51.12 H new ATOM 268 N ARG A 19 -4.523 -17.434 -8.348 1.00 12.53 N ATOM 269 CA ARG A 19 -5.590 -18.384 -8.638 1.00 22.21 C ATOM 270 C ARG A 19 -6.550 -17.822 -9.681 1.00 54.45 C ATOM 271 O ARG A 19 -7.338 -18.558 -10.276 1.00 21.23 O ATOM 272 CB ARG A 19 -6.355 -18.731 -7.359 1.00 43.13 C ATOM 273 CG ARG A 19 -6.269 -17.656 -6.288 1.00 73.00 C ATOM 274 CD ARG A 19 -5.152 -17.945 -5.297 1.00 54.32 C ATOM 275 NE ARG A 19 -5.130 -19.347 -4.891 1.00 33.24 N ATOM 276 CZ ARG A 19 -4.024 -19.994 -4.541 1.00 43.25 C ATOM 277 NH1 ARG A 19 -2.855 -19.367 -4.549 1.00 14.01 N ATOM 278 NH2 ARG A 19 -4.085 -21.270 -4.183 1.00 65.04 N ATOM 0 H ARG A 19 -4.500 -17.108 -7.382 1.00 12.53 H new ATOM 0 HA ARG A 19 -5.136 -19.290 -9.039 1.00 22.21 H new ATOM 0 HB2 ARG A 19 -7.403 -18.902 -7.607 1.00 43.13 H new ATOM 0 HB3 ARG A 19 -5.966 -19.666 -6.956 1.00 43.13 H new ATOM 0 HG2 ARG A 19 -6.099 -16.687 -6.757 1.00 73.00 H new ATOM 0 HG3 ARG A 19 -7.219 -17.592 -5.758 1.00 73.00 H new ATOM 0 HD2 ARG A 19 -4.193 -17.682 -5.744 1.00 54.32 H new ATOM 0 HD3 ARG A 19 -5.276 -17.315 -4.417 1.00 54.32 H new ATOM 0 HE ARG A 19 -6.013 -19.858 -4.875 1.00 33.24 H new ATOM 0 HH11 ARG A 19 -2.804 -18.386 -4.824 1.00 14.01 H new ATOM 0 HH12 ARG A 19 -2.007 -19.866 -4.280 1.00 14.01 H new ATOM 0 HH21 ARG A 19 -4.982 -21.755 -4.176 1.00 65.04 H new ATOM 0 HH22 ARG A 19 -3.235 -21.766 -3.915 1.00 65.04 H new ATOM 292 N ARG A 20 -6.480 -16.512 -9.898 1.00 63.44 N ATOM 293 CA ARG A 20 -7.344 -15.851 -10.869 1.00 0.15 C ATOM 294 C ARG A 20 -7.316 -14.337 -10.678 1.00 74.21 C ATOM 295 O ARG A 20 -7.158 -13.845 -9.561 1.00 4.11 O ATOM 296 CB ARG A 20 -8.779 -16.366 -10.740 1.00 2.23 C ATOM 297 CG ARG A 20 -9.775 -15.616 -11.608 1.00 53.23 C ATOM 298 CD ARG A 20 -10.737 -16.568 -12.302 1.00 11.23 C ATOM 299 NE ARG A 20 -11.440 -15.925 -13.409 1.00 32.41 N ATOM 300 CZ ARG A 20 -12.227 -16.578 -14.257 1.00 53.20 C ATOM 301 NH1 ARG A 20 -12.411 -17.884 -14.125 1.00 70.21 N ATOM 302 NH2 ARG A 20 -12.833 -15.923 -15.240 1.00 20.25 N ATOM 0 H ARG A 20 -5.834 -15.888 -9.415 1.00 63.44 H new ATOM 0 HA ARG A 20 -6.971 -16.081 -11.867 1.00 0.15 H new ATOM 0 HB2 ARG A 20 -8.802 -17.423 -11.006 1.00 2.23 H new ATOM 0 HB3 ARG A 20 -9.090 -16.292 -9.698 1.00 2.23 H new ATOM 0 HG2 ARG A 20 -10.337 -14.913 -10.994 1.00 53.23 H new ATOM 0 HG3 ARG A 20 -9.239 -15.030 -12.355 1.00 53.23 H new ATOM 0 HD2 ARG A 20 -10.186 -17.432 -12.675 1.00 11.23 H new ATOM 0 HD3 ARG A 20 -11.463 -16.941 -11.579 1.00 11.23 H new ATOM 0 HE ARG A 20 -11.320 -14.920 -13.538 1.00 32.41 H new ATOM 0 HH11 ARG A 20 -11.948 -18.391 -13.371 1.00 70.21 H new ATOM 0 HH12 ARG A 20 -13.016 -18.382 -14.778 1.00 70.21 H new ATOM 0 HH21 ARG A 20 -12.694 -14.918 -15.344 1.00 20.25 H new ATOM 0 HH22 ARG A 20 -13.437 -16.425 -15.891 1.00 20.25 H new ATOM 316 N ASP A 21 -7.471 -13.605 -11.776 1.00 34.32 N ATOM 317 CA ASP A 21 -7.465 -12.148 -11.730 1.00 41.31 C ATOM 318 C ASP A 21 -8.366 -11.635 -10.611 1.00 21.10 C ATOM 319 O ASP A 21 -8.186 -10.522 -10.116 1.00 71.34 O ATOM 320 CB ASP A 21 -7.920 -11.572 -13.072 1.00 62.11 C ATOM 321 CG ASP A 21 -7.235 -12.237 -14.250 1.00 24.34 C ATOM 322 OD1 ASP A 21 -7.736 -13.282 -14.715 1.00 12.14 O ATOM 323 OD2 ASP A 21 -6.196 -11.714 -14.705 1.00 52.15 O ATOM 0 H ASP A 21 -7.602 -13.997 -12.708 1.00 34.32 H new ATOM 0 HA ASP A 21 -6.445 -11.820 -11.530 1.00 41.31 H new ATOM 0 HB2 ASP A 21 -8.999 -11.692 -13.168 1.00 62.11 H new ATOM 0 HB3 ASP A 21 -7.715 -10.502 -13.093 1.00 62.11 H new ATOM 328 N SER A 22 -9.336 -12.454 -10.217 1.00 52.24 N ATOM 329 CA SER A 22 -10.269 -12.081 -9.160 1.00 62.30 C ATOM 330 C SER A 22 -9.523 -11.731 -7.876 1.00 44.33 C ATOM 331 O SER A 22 -9.997 -10.933 -7.067 1.00 74.23 O ATOM 332 CB SER A 22 -11.254 -13.221 -8.895 1.00 75.04 C ATOM 333 OG SER A 22 -11.815 -13.119 -7.598 1.00 31.51 O ATOM 0 H SER A 22 -9.496 -13.380 -10.614 1.00 52.24 H new ATOM 0 HA SER A 22 -10.822 -11.202 -9.491 1.00 62.30 H new ATOM 0 HB2 SER A 22 -12.049 -13.200 -9.641 1.00 75.04 H new ATOM 0 HB3 SER A 22 -10.744 -14.178 -9.000 1.00 75.04 H new ATOM 0 HG SER A 22 -12.442 -13.858 -7.454 1.00 31.51 H new ATOM 339 N ASP A 23 -8.352 -12.333 -7.697 1.00 11.51 N ATOM 340 CA ASP A 23 -7.538 -12.084 -6.513 1.00 32.35 C ATOM 341 C ASP A 23 -6.765 -10.776 -6.649 1.00 20.41 C ATOM 342 O ASP A 23 -5.984 -10.410 -5.770 1.00 50.12 O ATOM 343 CB ASP A 23 -6.567 -13.244 -6.282 1.00 54.55 C ATOM 344 CG ASP A 23 -5.734 -13.553 -7.510 1.00 45.32 C ATOM 345 OD1 ASP A 23 -5.412 -12.609 -8.263 1.00 12.13 O ATOM 346 OD2 ASP A 23 -5.401 -14.738 -7.718 1.00 74.22 O ATOM 0 H ASP A 23 -7.946 -12.997 -8.356 1.00 11.51 H new ATOM 0 HA ASP A 23 -8.205 -12.002 -5.655 1.00 32.35 H new ATOM 0 HB2 ASP A 23 -5.906 -13.001 -5.450 1.00 54.55 H new ATOM 0 HB3 ASP A 23 -7.129 -14.133 -5.994 1.00 54.55 H new ATOM 351 N CYS A 24 -6.987 -10.077 -7.757 1.00 4.34 N ATOM 352 CA CYS A 24 -6.310 -8.810 -8.010 1.00 72.30 C ATOM 353 C CYS A 24 -7.307 -7.655 -8.024 1.00 43.33 C ATOM 354 O CYS A 24 -7.923 -7.346 -9.044 1.00 73.44 O ATOM 355 CB CYS A 24 -5.559 -8.867 -9.342 1.00 10.13 C ATOM 356 SG CYS A 24 -3.747 -8.784 -9.177 1.00 64.50 S ATOM 0 H CYS A 24 -7.630 -10.366 -8.494 1.00 4.34 H new ATOM 0 HA CYS A 24 -5.595 -8.640 -7.205 1.00 72.30 H new ATOM 0 HB2 CYS A 24 -5.824 -9.790 -9.857 1.00 10.13 H new ATOM 0 HB3 CYS A 24 -5.894 -8.043 -9.972 1.00 10.13 H new ATOM 0 HG CYS A 24 -3.394 -7.571 -8.869 1.00 64.50 H new ATOM 361 N PRO A 25 -7.469 -6.999 -6.865 1.00 60.24 N ATOM 362 CA PRO A 25 -8.388 -5.867 -6.718 1.00 75.04 C ATOM 363 C PRO A 25 -7.906 -4.628 -7.465 1.00 13.12 C ATOM 364 O PRO A 25 -8.668 -3.996 -8.195 1.00 50.42 O ATOM 365 CB PRO A 25 -8.399 -5.612 -5.209 1.00 44.01 C ATOM 366 CG PRO A 25 -7.091 -6.139 -4.727 1.00 51.31 C ATOM 367 CD PRO A 25 -6.767 -7.312 -5.609 1.00 62.45 C ATOM 0 HA PRO A 25 -9.372 -6.084 -7.134 1.00 75.04 H new ATOM 0 HB2 PRO A 25 -8.504 -4.550 -4.988 1.00 44.01 H new ATOM 0 HB3 PRO A 25 -9.233 -6.122 -4.727 1.00 44.01 H new ATOM 0 HG2 PRO A 25 -6.315 -5.376 -4.792 1.00 51.31 H new ATOM 0 HG3 PRO A 25 -7.154 -6.442 -3.682 1.00 51.31 H new ATOM 0 HD2 PRO A 25 -5.693 -7.414 -5.764 1.00 62.45 H new ATOM 0 HD3 PRO A 25 -7.117 -8.249 -5.176 1.00 62.45 H new ATOM 375 N GLY A 26 -6.635 -4.286 -7.276 1.00 71.24 N ATOM 376 CA GLY A 26 -6.073 -3.124 -7.939 1.00 54.31 C ATOM 377 C GLY A 26 -5.874 -3.344 -9.426 1.00 11.34 C ATOM 378 O GLY A 26 -6.343 -4.337 -9.981 1.00 44.21 O ATOM 0 H GLY A 26 -5.985 -4.793 -6.676 1.00 71.24 H new ATOM 0 HA2 GLY A 26 -6.731 -2.269 -7.786 1.00 54.31 H new ATOM 0 HA3 GLY A 26 -5.116 -2.875 -7.480 1.00 54.31 H new ATOM 382 N ALA A 27 -5.178 -2.414 -10.072 1.00 31.03 N ATOM 383 CA ALA A 27 -4.918 -2.511 -11.503 1.00 23.34 C ATOM 384 C ALA A 27 -4.290 -3.855 -11.856 1.00 63.22 C ATOM 385 O ALA A 27 -4.622 -4.458 -12.878 1.00 3.35 O ATOM 386 CB ALA A 27 -4.018 -1.371 -11.954 1.00 5.21 C ATOM 0 H ALA A 27 -4.784 -1.585 -9.627 1.00 31.03 H new ATOM 0 HA ALA A 27 -5.871 -2.436 -12.027 1.00 23.34 H new ATOM 0 HB1 ALA A 27 -3.832 -1.456 -13.025 1.00 5.21 H new ATOM 0 HB2 ALA A 27 -4.505 -0.418 -11.745 1.00 5.21 H new ATOM 0 HB3 ALA A 27 -3.071 -1.420 -11.416 1.00 5.21 H new ATOM 392 N CYS A 28 -3.380 -4.320 -11.006 1.00 52.11 N ATOM 393 CA CYS A 28 -2.704 -5.592 -11.229 1.00 32.21 C ATOM 394 C CYS A 28 -3.703 -6.678 -11.618 1.00 72.11 C ATOM 395 O CYS A 28 -4.904 -6.545 -11.380 1.00 70.12 O ATOM 396 CB CYS A 28 -1.939 -6.014 -9.973 1.00 34.03 C ATOM 397 SG CYS A 28 -2.898 -5.858 -8.431 1.00 44.03 S ATOM 0 H CYS A 28 -3.094 -3.834 -10.156 1.00 52.11 H new ATOM 0 HA CYS A 28 -1.998 -5.461 -12.049 1.00 32.21 H new ATOM 0 HB2 CYS A 28 -1.619 -7.050 -10.086 1.00 34.03 H new ATOM 0 HB3 CYS A 28 -1.036 -5.409 -9.890 1.00 34.03 H new ATOM 402 N ILE A 29 -3.198 -7.751 -12.217 1.00 33.40 N ATOM 403 CA ILE A 29 -4.046 -8.860 -12.638 1.00 24.44 C ATOM 404 C ILE A 29 -3.251 -10.159 -12.720 1.00 64.02 C ATOM 405 O ILE A 29 -2.024 -10.143 -12.822 1.00 25.33 O ATOM 406 CB ILE A 29 -4.698 -8.583 -14.005 1.00 30.21 C ATOM 407 CG1 ILE A 29 -3.653 -8.072 -14.999 1.00 12.43 C ATOM 408 CG2 ILE A 29 -5.832 -7.580 -13.857 1.00 11.11 C ATOM 409 CD1 ILE A 29 -4.219 -7.773 -16.370 1.00 4.25 C ATOM 0 H ILE A 29 -2.207 -7.876 -12.422 1.00 33.40 H new ATOM 0 HA ILE A 29 -4.828 -8.962 -11.886 1.00 24.44 H new ATOM 0 HB ILE A 29 -5.112 -9.515 -14.390 1.00 30.21 H new ATOM 0 HG12 ILE A 29 -3.194 -7.168 -14.599 1.00 12.43 H new ATOM 0 HG13 ILE A 29 -2.861 -8.815 -15.096 1.00 12.43 H new ATOM 0 HG21 ILE A 29 -6.283 -7.394 -14.832 1.00 11.11 H new ATOM 0 HG22 ILE A 29 -6.586 -7.980 -13.179 1.00 11.11 H new ATOM 0 HG23 ILE A 29 -5.441 -6.646 -13.454 1.00 11.11 H new ATOM 0 HD11 ILE A 29 -3.422 -7.415 -17.022 1.00 4.25 H new ATOM 0 HD12 ILE A 29 -4.652 -8.680 -16.791 1.00 4.25 H new ATOM 0 HD13 ILE A 29 -4.991 -7.008 -16.286 1.00 4.25 H new ATOM 421 N CYS A 30 -3.958 -11.283 -12.678 1.00 31.12 N ATOM 422 CA CYS A 30 -3.320 -12.592 -12.749 1.00 50.11 C ATOM 423 C CYS A 30 -2.880 -12.905 -14.176 1.00 63.42 C ATOM 424 O CYS A 30 -3.697 -12.936 -15.096 1.00 71.23 O ATOM 425 CB CYS A 30 -4.276 -13.677 -12.249 1.00 11.52 C ATOM 426 SG CYS A 30 -3.762 -15.373 -12.670 1.00 1.33 S ATOM 0 H CYS A 30 -4.974 -11.314 -12.595 1.00 31.12 H new ATOM 0 HA CYS A 30 -2.437 -12.573 -12.110 1.00 50.11 H new ATOM 0 HB2 CYS A 30 -4.367 -13.595 -11.166 1.00 11.52 H new ATOM 0 HB3 CYS A 30 -5.266 -13.495 -12.667 1.00 11.52 H new ATOM 431 N ARG A 31 -1.583 -13.137 -14.352 1.00 20.40 N ATOM 432 CA ARG A 31 -1.034 -13.447 -15.666 1.00 64.53 C ATOM 433 C ARG A 31 -0.133 -14.677 -15.603 1.00 23.34 C ATOM 434 O ARG A 31 0.102 -15.233 -14.530 1.00 74.03 O ATOM 435 CB ARG A 31 -0.246 -12.253 -16.208 1.00 55.04 C ATOM 436 CG ARG A 31 0.946 -11.868 -15.348 1.00 13.04 C ATOM 437 CD ARG A 31 0.551 -10.883 -14.258 1.00 21.52 C ATOM 438 NE ARG A 31 -0.043 -9.668 -14.807 1.00 54.04 N ATOM 439 CZ ARG A 31 0.655 -8.726 -15.432 1.00 75.11 C ATOM 440 NH1 ARG A 31 1.965 -8.859 -15.586 1.00 74.30 N ATOM 441 NH2 ARG A 31 0.042 -7.648 -15.905 1.00 33.23 N ATOM 0 H ARG A 31 -0.893 -13.116 -13.601 1.00 20.40 H new ATOM 0 HA ARG A 31 -1.866 -13.661 -16.338 1.00 64.53 H new ATOM 0 HB2 ARG A 31 0.103 -12.486 -17.214 1.00 55.04 H new ATOM 0 HB3 ARG A 31 -0.914 -11.396 -16.292 1.00 55.04 H new ATOM 0 HG2 ARG A 31 1.373 -12.762 -14.894 1.00 13.04 H new ATOM 0 HG3 ARG A 31 1.721 -11.427 -15.975 1.00 13.04 H new ATOM 0 HD2 ARG A 31 -0.158 -11.358 -13.580 1.00 21.52 H new ATOM 0 HD3 ARG A 31 1.430 -10.622 -13.669 1.00 21.52 H new ATOM 0 HE ARG A 31 -1.049 -9.535 -14.705 1.00 54.04 H new ATOM 0 HH11 ARG A 31 2.440 -9.686 -15.224 1.00 74.30 H new ATOM 0 HH12 ARG A 31 2.498 -8.134 -16.066 1.00 74.30 H new ATOM 0 HH21 ARG A 31 -0.966 -7.542 -15.789 1.00 33.23 H new ATOM 0 HH22 ARG A 31 0.579 -6.925 -16.385 1.00 33.23 H new ATOM 455 N GLY A 32 0.370 -15.097 -16.760 1.00 34.51 N ATOM 456 CA GLY A 32 1.238 -16.259 -16.814 1.00 2.24 C ATOM 457 C GLY A 32 2.465 -16.106 -15.937 1.00 22.12 C ATOM 458 O GLY A 32 3.116 -17.091 -15.592 1.00 30.44 O ATOM 0 H GLY A 32 0.192 -14.653 -17.661 1.00 34.51 H new ATOM 0 HA2 GLY A 32 0.679 -17.141 -16.501 1.00 2.24 H new ATOM 0 HA3 GLY A 32 1.550 -16.428 -17.845 1.00 2.24 H new ATOM 462 N ASN A 33 2.783 -14.867 -15.577 1.00 11.22 N ATOM 463 CA ASN A 33 3.942 -14.588 -14.737 1.00 30.35 C ATOM 464 C ASN A 33 3.895 -15.413 -13.454 1.00 71.41 C ATOM 465 O ASN A 33 4.896 -15.547 -12.752 1.00 44.41 O ATOM 466 CB ASN A 33 4.004 -13.098 -14.395 1.00 65.15 C ATOM 467 CG ASN A 33 3.532 -12.808 -12.984 1.00 52.31 C ATOM 468 OD1 ASN A 33 2.391 -12.398 -12.772 1.00 15.41 O ATOM 469 ND2 ASN A 33 4.410 -13.019 -12.011 1.00 20.31 N ATOM 0 H ASN A 33 2.254 -14.040 -15.854 1.00 11.22 H new ATOM 0 HA ASN A 33 4.837 -14.864 -15.294 1.00 30.35 H new ATOM 0 HB2 ASN A 33 5.028 -12.744 -14.513 1.00 65.15 H new ATOM 0 HB3 ASN A 33 3.390 -12.540 -15.102 1.00 65.15 H new ATOM 0 HD21 ASN A 33 4.149 -12.841 -11.041 1.00 20.31 H new ATOM 0 HD22 ASN A 33 5.345 -13.360 -12.233 1.00 20.31 H new ATOM 476 N GLY A 34 2.723 -15.966 -13.155 1.00 22.30 N ATOM 477 CA GLY A 34 2.567 -16.772 -11.958 1.00 41.20 C ATOM 478 C GLY A 34 2.175 -15.945 -10.750 1.00 10.13 C ATOM 479 O GLY A 34 2.563 -16.256 -9.623 1.00 74.33 O ATOM 0 H GLY A 34 1.879 -15.870 -13.720 1.00 22.30 H new ATOM 0 HA2 GLY A 34 1.809 -17.535 -12.134 1.00 41.20 H new ATOM 0 HA3 GLY A 34 3.502 -17.293 -11.750 1.00 41.20 H new ATOM 483 N TYR A 35 1.406 -14.887 -10.983 1.00 72.41 N ATOM 484 CA TYR A 35 0.965 -14.010 -9.905 1.00 74.40 C ATOM 485 C TYR A 35 0.171 -12.829 -10.454 1.00 42.42 C ATOM 486 O TYR A 35 0.204 -12.546 -11.652 1.00 60.44 O ATOM 487 CB TYR A 35 2.167 -13.505 -9.106 1.00 50.32 C ATOM 488 CG TYR A 35 1.854 -12.312 -8.231 1.00 22.22 C ATOM 489 CD1 TYR A 35 1.301 -12.479 -6.967 1.00 50.13 C ATOM 490 CD2 TYR A 35 2.113 -11.019 -8.667 1.00 51.41 C ATOM 491 CE1 TYR A 35 1.013 -11.392 -6.165 1.00 31.24 C ATOM 492 CE2 TYR A 35 1.829 -9.926 -7.871 1.00 5.05 C ATOM 493 CZ TYR A 35 1.279 -10.118 -6.620 1.00 41.14 C ATOM 494 OH TYR A 35 0.995 -9.033 -5.823 1.00 51.13 O ATOM 0 H TYR A 35 1.075 -14.616 -11.909 1.00 72.41 H new ATOM 0 HA TYR A 35 0.315 -14.585 -9.245 1.00 74.40 H new ATOM 0 HB2 TYR A 35 2.543 -14.315 -8.481 1.00 50.32 H new ATOM 0 HB3 TYR A 35 2.966 -13.238 -9.797 1.00 50.32 H new ATOM 0 HD1 TYR A 35 1.093 -13.475 -6.606 1.00 50.13 H new ATOM 0 HD2 TYR A 35 2.544 -10.865 -9.645 1.00 51.41 H new ATOM 0 HE1 TYR A 35 0.581 -11.539 -5.186 1.00 31.24 H new ATOM 0 HE2 TYR A 35 2.036 -8.927 -8.226 1.00 5.05 H new ATOM 0 HH TYR A 35 1.243 -8.209 -6.292 1.00 51.13 H new ATOM 504 N CYS A 36 -0.541 -12.140 -9.569 1.00 33.22 N ATOM 505 CA CYS A 36 -1.344 -10.988 -9.962 1.00 22.32 C ATOM 506 C CYS A 36 -0.455 -9.790 -10.282 1.00 71.04 C ATOM 507 O CYS A 36 -0.381 -8.834 -9.511 1.00 73.42 O ATOM 508 CB CYS A 36 -2.329 -10.623 -8.850 1.00 31.43 C ATOM 509 SG CYS A 36 -3.244 -9.076 -9.145 1.00 75.44 S ATOM 0 H CYS A 36 -0.578 -12.360 -8.574 1.00 33.22 H new ATOM 0 HA CYS A 36 -1.902 -11.255 -10.859 1.00 22.32 H new ATOM 0 HB2 CYS A 36 -3.043 -11.438 -8.730 1.00 31.43 H new ATOM 0 HB3 CYS A 36 -1.784 -10.536 -7.910 1.00 31.43 H new ATOM 0 HG CYS A 36 -3.821 -8.697 -8.044 1.00 75.44 H new ATOM 514 N GLY A 37 0.219 -9.849 -11.427 1.00 74.14 N ATOM 515 CA GLY A 37 1.093 -8.763 -11.830 1.00 62.53 C ATOM 516 C GLY A 37 0.418 -7.410 -11.737 1.00 13.30 C ATOM 517 O GLY A 37 -0.464 -7.092 -12.535 1.00 63.13 O ATOM 0 H GLY A 37 0.175 -10.629 -12.082 1.00 74.14 H new ATOM 0 HA2 GLY A 37 1.983 -8.765 -11.201 1.00 62.53 H new ATOM 0 HA3 GLY A 37 1.426 -8.930 -12.854 1.00 62.53 H new TER 521 GLY A 37