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 -37:sc= -21.4! USER MOD Set 1.2: A 36 CYS SG : rot -73:sc= -18.6! USER MOD Single : A 6 ASN : amide:sc= -2.17! C(o=-2.2!,f=-5.1!) USER MOD Single : A 9 THR OG1 : rot -85:sc= 1.06 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0643 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -5.41 K(o=-5.4,f=-12!) USER MOD Single : A 35 TYR OH : rot -97:sc= -5.14! USER MOD ----------------------------------------------------------------- HETATM 1 C 4LT A 1 1.697 -1.115 -2.909 1.00 42.41 C HETATM 2 O 4LT A 1 1.949 -2.303 -2.715 1.00 74.24 O HETATM 3 CA 4LT A 1 2.850 -0.145 -2.820 1.00 62.22 C HETATM 4 CB 4LT A 1 2.964 0.382 -1.396 1.00 34.12 C HETATM 5 F 4LT A 1 4.031 -0.796 -3.169 1.00 11.40 F ATOM 10 N GLY A 2 0.475 -0.670 -3.187 1.00 3.34 N ATOM 11 CA GLY A 2 -0.646 -1.587 -3.276 1.00 43.00 C ATOM 12 C GLY A 2 -1.180 -1.714 -4.689 1.00 2.21 C ATOM 13 O GLY A 2 -0.480 -1.408 -5.655 1.00 70.50 O ATOM 0 H GLY A 2 0.242 0.309 -3.352 1.00 3.34 H new ATOM 0 HA2 GLY A 2 -0.337 -2.569 -2.918 1.00 43.00 H new ATOM 0 HA3 GLY A 2 -1.445 -1.244 -2.618 1.00 43.00 H new ATOM 17 N CYS A 3 -2.423 -2.167 -4.811 1.00 62.24 N ATOM 18 CA CYS A 3 -3.051 -2.336 -6.116 1.00 64.42 C ATOM 19 C CYS A 3 -4.175 -1.324 -6.314 1.00 74.41 C ATOM 20 O CYS A 3 -5.245 -1.661 -6.824 1.00 24.34 O ATOM 21 CB CYS A 3 -3.597 -3.758 -6.262 1.00 12.00 C ATOM 22 SG CYS A 3 -2.317 -5.021 -6.552 1.00 2.11 S ATOM 0 H CYS A 3 -3.016 -2.424 -4.022 1.00 62.24 H new ATOM 0 HA CYS A 3 -2.294 -2.165 -6.881 1.00 64.42 H new ATOM 0 HB2 CYS A 3 -4.150 -4.018 -5.359 1.00 12.00 H new ATOM 0 HB3 CYS A 3 -4.307 -3.780 -7.089 1.00 12.00 H new ATOM 27 N ILE A 4 -3.926 -0.084 -5.908 1.00 21.11 N ATOM 28 CA ILE A 4 -4.916 0.977 -6.042 1.00 35.23 C ATOM 29 C ILE A 4 -6.271 0.537 -5.496 1.00 64.40 C ATOM 30 O ILE A 4 -7.195 0.247 -6.257 1.00 41.32 O ATOM 31 CB ILE A 4 -5.083 1.409 -7.510 1.00 54.14 C ATOM 32 CG1 ILE A 4 -3.722 1.740 -8.125 1.00 61.34 C ATOM 33 CG2 ILE A 4 -6.019 2.605 -7.607 1.00 61.05 C ATOM 34 CD1 ILE A 4 -3.791 2.086 -9.596 1.00 53.03 C ATOM 0 H ILE A 4 -3.047 0.211 -5.483 1.00 21.11 H new ATOM 0 HA ILE A 4 -4.551 1.824 -5.462 1.00 35.23 H new ATOM 0 HB ILE A 4 -5.522 0.582 -8.069 1.00 54.14 H new ATOM 0 HG12 ILE A 4 -3.282 2.577 -7.583 1.00 61.34 H new ATOM 0 HG13 ILE A 4 -3.055 0.888 -7.991 1.00 61.34 H new ATOM 0 HG21 ILE A 4 -6.127 2.899 -8.651 1.00 61.05 H new ATOM 0 HG22 ILE A 4 -6.995 2.337 -7.203 1.00 61.05 H new ATOM 0 HG23 ILE A 4 -5.606 3.437 -7.037 1.00 61.05 H new ATOM 0 HD11 ILE A 4 -2.790 2.309 -9.965 1.00 53.03 H new ATOM 0 HD12 ILE A 4 -4.202 1.242 -10.150 1.00 53.03 H new ATOM 0 HD13 ILE A 4 -4.431 2.957 -9.735 1.00 53.03 H new ATOM 46 N LEU A 5 -6.382 0.490 -4.173 1.00 72.52 N ATOM 47 CA LEU A 5 -7.625 0.086 -3.524 1.00 2.51 C ATOM 48 C LEU A 5 -7.916 -1.390 -3.774 1.00 51.35 C ATOM 49 O LEU A 5 -7.540 -1.940 -4.809 1.00 11.25 O ATOM 50 CB LEU A 5 -8.788 0.941 -4.030 1.00 73.34 C ATOM 51 CG LEU A 5 -9.880 1.261 -3.009 1.00 1.51 C ATOM 52 CD1 LEU A 5 -9.582 2.576 -2.304 1.00 71.23 C ATOM 53 CD2 LEU A 5 -11.243 1.313 -3.683 1.00 71.34 C ATOM 0 H LEU A 5 -5.627 0.726 -3.529 1.00 72.52 H new ATOM 0 HA LEU A 5 -7.511 0.237 -2.450 1.00 2.51 H new ATOM 0 HB2 LEU A 5 -8.385 1.881 -4.407 1.00 73.34 H new ATOM 0 HB3 LEU A 5 -9.248 0.429 -4.876 1.00 73.34 H new ATOM 0 HG LEU A 5 -9.896 0.467 -2.263 1.00 1.51 H new ATOM 0 HD11 LEU A 5 -10.370 2.788 -1.581 1.00 71.23 H new ATOM 0 HD12 LEU A 5 -8.625 2.503 -1.787 1.00 71.23 H new ATOM 0 HD13 LEU A 5 -9.538 3.380 -3.038 1.00 71.23 H new ATOM 0 HD21 LEU A 5 -12.008 1.542 -2.941 1.00 71.34 H new ATOM 0 HD22 LEU A 5 -11.240 2.086 -4.451 1.00 71.34 H new ATOM 0 HD23 LEU A 5 -11.459 0.348 -4.141 1.00 71.34 H new ATOM 65 N ASN A 6 -8.590 -2.025 -2.821 1.00 55.52 N ATOM 66 CA ASN A 6 -8.934 -3.437 -2.939 1.00 51.03 C ATOM 67 C ASN A 6 -7.680 -4.306 -2.916 1.00 11.34 C ATOM 68 O ASN A 6 -7.004 -4.465 -3.931 1.00 24.44 O ATOM 69 CB ASN A 6 -9.717 -3.687 -4.230 1.00 42.40 C ATOM 70 CG ASN A 6 -11.022 -4.417 -3.982 1.00 73.54 C ATOM 71 OD1 ASN A 6 -11.345 -5.386 -4.671 1.00 3.22 O ATOM 72 ND2 ASN A 6 -11.781 -3.955 -2.995 1.00 62.42 N ATOM 0 H ASN A 6 -8.909 -1.584 -1.958 1.00 55.52 H new ATOM 0 HA ASN A 6 -9.557 -3.706 -2.086 1.00 51.03 H new ATOM 0 HB2 ASN A 6 -9.924 -2.734 -4.717 1.00 42.40 H new ATOM 0 HB3 ASN A 6 -9.103 -4.269 -4.917 1.00 42.40 H new ATOM 0 HD21 ASN A 6 -12.671 -4.406 -2.782 1.00 62.42 H new ATOM 0 HD22 ASN A 6 -11.474 -3.149 -2.450 1.00 62.42 H new ATOM 79 N GLY A 7 -7.377 -4.866 -1.748 1.00 44.25 N ATOM 80 CA GLY A 7 -6.205 -5.712 -1.614 1.00 52.10 C ATOM 81 C GLY A 7 -4.911 -4.926 -1.684 1.00 11.33 C ATOM 82 O GLY A 7 -4.794 -3.978 -2.461 1.00 63.31 O ATOM 0 H GLY A 7 -7.922 -4.749 -0.894 1.00 44.25 H new ATOM 0 HA2 GLY A 7 -6.252 -6.245 -0.664 1.00 52.10 H new ATOM 0 HA3 GLY A 7 -6.212 -6.465 -2.402 1.00 52.10 H new ATOM 86 N ARG A 8 -3.938 -5.318 -0.868 1.00 43.32 N ATOM 87 CA ARG A 8 -2.647 -4.641 -0.839 1.00 2.13 C ATOM 88 C ARG A 8 -1.597 -5.438 -1.608 1.00 12.02 C ATOM 89 O ARG A 8 -0.407 -5.379 -1.299 1.00 5.50 O ATOM 90 CB ARG A 8 -2.188 -4.434 0.606 1.00 32.41 C ATOM 91 CG ARG A 8 -3.013 -3.408 1.366 1.00 24.20 C ATOM 92 CD ARG A 8 -2.879 -3.590 2.870 1.00 40.51 C ATOM 93 NE ARG A 8 -3.754 -2.684 3.610 1.00 5.12 N ATOM 94 CZ ARG A 8 -4.063 -2.845 4.892 1.00 24.10 C ATOM 95 NH1 ARG A 8 -3.570 -3.871 5.572 1.00 34.31 N ATOM 96 NH2 ARG A 8 -4.865 -1.978 5.496 1.00 33.32 N ATOM 0 H ARG A 8 -4.019 -6.100 -0.219 1.00 43.32 H new ATOM 0 HA ARG A 8 -2.764 -3.669 -1.319 1.00 2.13 H new ATOM 0 HB2 ARG A 8 -2.234 -5.387 1.133 1.00 32.41 H new ATOM 0 HB3 ARG A 8 -1.144 -4.120 0.605 1.00 32.41 H new ATOM 0 HG2 ARG A 8 -2.691 -2.404 1.090 1.00 24.20 H new ATOM 0 HG3 ARG A 8 -4.061 -3.497 1.079 1.00 24.20 H new ATOM 0 HD2 ARG A 8 -3.118 -4.620 3.133 1.00 40.51 H new ATOM 0 HD3 ARG A 8 -1.844 -3.417 3.166 1.00 40.51 H new ATOM 0 HE ARG A 8 -4.149 -1.884 3.115 1.00 5.12 H new ATOM 0 HH11 ARG A 8 -2.952 -4.539 5.111 1.00 34.31 H new ATOM 0 HH12 ARG A 8 -3.809 -3.992 6.556 1.00 34.31 H new ATOM 0 HH21 ARG A 8 -5.245 -1.187 4.976 1.00 33.32 H new ATOM 0 HH22 ARG A 8 -5.102 -2.102 6.480 1.00 33.32 H new ATOM 110 N THR A 9 -2.047 -6.185 -2.612 1.00 1.25 N ATOM 111 CA THR A 9 -1.148 -6.995 -3.424 1.00 31.13 C ATOM 112 C THR A 9 -0.532 -8.123 -2.604 1.00 10.35 C ATOM 113 O THR A 9 -0.045 -7.902 -1.495 1.00 31.05 O ATOM 114 CB THR A 9 -0.019 -6.142 -4.033 1.00 20.53 C ATOM 115 OG1 THR A 9 -0.432 -4.775 -4.123 1.00 55.54 O ATOM 116 CG2 THR A 9 0.362 -6.655 -5.414 1.00 35.15 C ATOM 0 H THR A 9 -3.029 -6.245 -2.882 1.00 1.25 H new ATOM 0 HA THR A 9 -1.747 -7.420 -4.229 1.00 31.13 H new ATOM 0 HB THR A 9 0.853 -6.215 -3.383 1.00 20.53 H new ATOM 0 HG1 THR A 9 -0.939 -4.640 -4.951 1.00 55.54 H new ATOM 0 HG21 THR A 9 1.161 -6.037 -5.824 1.00 35.15 H new ATOM 0 HG22 THR A 9 0.704 -7.687 -5.337 1.00 35.15 H new ATOM 0 HG23 THR A 9 -0.506 -6.609 -6.072 1.00 35.15 H new ATOM 124 N ASP A 10 -0.556 -9.331 -3.156 1.00 0.33 N ATOM 125 CA ASP A 10 0.002 -10.494 -2.475 1.00 43.54 C ATOM 126 C ASP A 10 -0.478 -10.559 -1.029 1.00 23.31 C ATOM 127 O ASP A 10 0.184 -10.055 -0.120 1.00 71.14 O ATOM 128 CB ASP A 10 1.531 -10.450 -2.517 1.00 74.41 C ATOM 129 CG ASP A 10 2.162 -11.661 -1.858 1.00 2.33 C ATOM 130 OD1 ASP A 10 1.985 -11.830 -0.633 1.00 15.31 O ATOM 131 OD2 ASP A 10 2.833 -12.439 -2.566 1.00 63.34 O ATOM 0 H ASP A 10 -0.956 -9.531 -4.073 1.00 0.33 H new ATOM 0 HA ASP A 10 -0.343 -11.389 -2.993 1.00 43.54 H new ATOM 0 HB2 ASP A 10 1.862 -10.390 -3.554 1.00 74.41 H new ATOM 0 HB3 ASP A 10 1.880 -9.545 -2.019 1.00 74.41 H new ATOM 136 N LEU A 11 -1.633 -11.182 -0.822 1.00 65.51 N ATOM 137 CA LEU A 11 -2.203 -11.314 0.514 1.00 4.54 C ATOM 138 C LEU A 11 -2.226 -12.773 0.956 1.00 64.42 C ATOM 139 O LEU A 11 -1.358 -13.220 1.705 1.00 41.21 O ATOM 140 CB LEU A 11 -3.619 -10.737 0.545 1.00 72.23 C ATOM 141 CG LEU A 11 -3.729 -9.243 0.849 1.00 55.32 C ATOM 142 CD1 LEU A 11 -5.060 -8.695 0.358 1.00 53.25 C ATOM 143 CD2 LEU A 11 -3.564 -8.988 2.340 1.00 64.21 C ATOM 0 H LEU A 11 -2.193 -11.604 -1.563 1.00 65.51 H new ATOM 0 HA LEU A 11 -1.574 -10.755 1.207 1.00 4.54 H new ATOM 0 HB2 LEU A 11 -4.088 -10.926 -0.421 1.00 72.23 H new ATOM 0 HB3 LEU A 11 -4.196 -11.283 1.292 1.00 72.23 H new ATOM 0 HG LEU A 11 -2.928 -8.725 0.321 1.00 55.32 H new ATOM 0 HD11 LEU A 11 -5.120 -7.630 0.583 1.00 53.25 H new ATOM 0 HD12 LEU A 11 -5.140 -8.843 -0.719 1.00 53.25 H new ATOM 0 HD13 LEU A 11 -5.875 -9.218 0.857 1.00 53.25 H new ATOM 0 HD21 LEU A 11 -3.645 -7.919 2.537 1.00 64.21 H new ATOM 0 HD22 LEU A 11 -4.343 -9.519 2.888 1.00 64.21 H new ATOM 0 HD23 LEU A 11 -2.586 -9.343 2.664 1.00 64.21 H new ATOM 155 N GLY A 12 -3.224 -13.513 0.484 1.00 75.51 N ATOM 156 CA GLY A 12 -3.341 -14.916 0.839 1.00 43.20 C ATOM 157 C GLY A 12 -2.635 -15.824 -0.148 1.00 73.24 C ATOM 158 O GLY A 12 -1.487 -15.578 -0.520 1.00 31.50 O ATOM 0 H GLY A 12 -3.954 -13.166 -0.138 1.00 75.51 H new ATOM 0 HA2 GLY A 12 -2.924 -15.072 1.834 1.00 43.20 H new ATOM 0 HA3 GLY A 12 -4.395 -15.188 0.889 1.00 43.20 H new ATOM 162 N THR A 13 -3.322 -16.880 -0.575 1.00 14.44 N ATOM 163 CA THR A 13 -2.754 -17.830 -1.522 1.00 40.34 C ATOM 164 C THR A 13 -2.424 -17.153 -2.848 1.00 22.30 C ATOM 165 O THR A 13 -1.669 -17.691 -3.660 1.00 13.51 O ATOM 166 CB THR A 13 -3.715 -19.005 -1.784 1.00 64.10 C ATOM 167 OG1 THR A 13 -4.571 -19.199 -0.653 1.00 23.22 O ATOM 168 CG2 THR A 13 -2.941 -20.284 -2.066 1.00 44.12 C ATOM 0 H THR A 13 -4.273 -17.098 -0.279 1.00 14.44 H new ATOM 0 HA THR A 13 -1.837 -18.213 -1.074 1.00 40.34 H new ATOM 0 HB THR A 13 -4.319 -18.764 -2.659 1.00 64.10 H new ATOM 0 HG1 THR A 13 -5.180 -19.947 -0.828 1.00 23.22 H new ATOM 0 HG21 THR A 13 -3.640 -21.100 -2.248 1.00 44.12 H new ATOM 0 HG22 THR A 13 -2.312 -20.142 -2.945 1.00 44.12 H new ATOM 0 HG23 THR A 13 -2.315 -20.527 -1.207 1.00 44.12 H new ATOM 176 N LEU A 14 -2.992 -15.972 -3.062 1.00 13.25 N ATOM 177 CA LEU A 14 -2.757 -15.221 -4.290 1.00 15.42 C ATOM 178 C LEU A 14 -1.329 -14.686 -4.337 1.00 35.42 C ATOM 179 O LEU A 14 -0.890 -14.146 -5.353 1.00 34.01 O ATOM 180 CB LEU A 14 -3.751 -14.063 -4.401 1.00 11.23 C ATOM 181 CG LEU A 14 -3.666 -13.225 -5.677 1.00 5.21 C ATOM 182 CD1 LEU A 14 -2.660 -12.096 -5.508 1.00 32.30 C ATOM 183 CD2 LEU A 14 -3.294 -14.099 -6.865 1.00 64.53 C ATOM 0 H LEU A 14 -3.619 -15.513 -2.401 1.00 13.25 H new ATOM 0 HA LEU A 14 -2.900 -15.897 -5.133 1.00 15.42 H new ATOM 0 HB2 LEU A 14 -4.760 -14.468 -4.323 1.00 11.23 H new ATOM 0 HB3 LEU A 14 -3.606 -13.403 -3.546 1.00 11.23 H new ATOM 0 HG LEU A 14 -4.646 -12.786 -5.867 1.00 5.21 H new ATOM 0 HD11 LEU A 14 -2.613 -11.510 -6.426 1.00 32.30 H new ATOM 0 HD12 LEU A 14 -2.969 -11.454 -4.683 1.00 32.30 H new ATOM 0 HD13 LEU A 14 -1.676 -12.514 -5.294 1.00 32.30 H new ATOM 0 HD21 LEU A 14 -3.238 -13.486 -7.764 1.00 64.53 H new ATOM 0 HD22 LEU A 14 -2.326 -14.567 -6.684 1.00 64.53 H new ATOM 0 HD23 LEU A 14 -4.051 -14.872 -6.999 1.00 64.53 H new ATOM 195 N LEU A 15 -0.608 -14.843 -3.232 1.00 54.22 N ATOM 196 CA LEU A 15 0.772 -14.378 -3.147 1.00 70.34 C ATOM 197 C LEU A 15 1.544 -14.732 -4.414 1.00 42.35 C ATOM 198 O LEU A 15 2.460 -14.014 -4.817 1.00 13.43 O ATOM 199 CB LEU A 15 1.463 -14.991 -1.928 1.00 11.31 C ATOM 200 CG LEU A 15 1.299 -16.501 -1.751 1.00 51.34 C ATOM 201 CD1 LEU A 15 2.359 -17.249 -2.545 1.00 35.10 C ATOM 202 CD2 LEU A 15 1.369 -16.876 -0.278 1.00 71.23 C ATOM 0 H LEU A 15 -0.956 -15.289 -2.383 1.00 54.22 H new ATOM 0 HA LEU A 15 0.758 -13.293 -3.042 1.00 70.34 H new ATOM 0 HB2 LEU A 15 2.528 -14.766 -1.988 1.00 11.31 H new ATOM 0 HB3 LEU A 15 1.083 -14.497 -1.034 1.00 11.31 H new ATOM 0 HG LEU A 15 0.319 -16.788 -2.132 1.00 51.34 H new ATOM 0 HD11 LEU A 15 2.227 -18.322 -2.407 1.00 35.10 H new ATOM 0 HD12 LEU A 15 2.262 -17.004 -3.603 1.00 35.10 H new ATOM 0 HD13 LEU A 15 3.349 -16.957 -2.195 1.00 35.10 H new ATOM 0 HD21 LEU A 15 1.250 -17.954 -0.171 1.00 71.23 H new ATOM 0 HD22 LEU A 15 2.335 -16.575 0.129 1.00 71.23 H new ATOM 0 HD23 LEU A 15 0.572 -16.368 0.265 1.00 71.23 H new ATOM 214 N PHE A 16 1.167 -15.842 -5.041 1.00 4.34 N ATOM 215 CA PHE A 16 1.824 -16.290 -6.263 1.00 74.03 C ATOM 216 C PHE A 16 0.956 -17.301 -7.007 1.00 53.10 C ATOM 217 O PHE A 16 -0.121 -17.673 -6.540 1.00 53.44 O ATOM 218 CB PHE A 16 3.184 -16.910 -5.939 1.00 63.11 C ATOM 219 CG PHE A 16 4.257 -15.894 -5.668 1.00 72.10 C ATOM 220 CD1 PHE A 16 4.540 -14.902 -6.593 1.00 73.34 C ATOM 221 CD2 PHE A 16 4.982 -15.930 -4.488 1.00 34.33 C ATOM 222 CE1 PHE A 16 5.527 -13.967 -6.347 1.00 14.23 C ATOM 223 CE2 PHE A 16 5.969 -14.997 -4.235 1.00 64.03 C ATOM 224 CZ PHE A 16 6.241 -14.013 -5.166 1.00 25.42 C ATOM 0 H PHE A 16 0.410 -16.447 -4.723 1.00 4.34 H new ATOM 0 HA PHE A 16 1.973 -15.422 -6.905 1.00 74.03 H new ATOM 0 HB2 PHE A 16 3.081 -17.558 -5.069 1.00 63.11 H new ATOM 0 HB3 PHE A 16 3.494 -17.541 -6.772 1.00 63.11 H new ATOM 0 HD1 PHE A 16 3.983 -14.859 -7.517 1.00 73.34 H new ATOM 0 HD2 PHE A 16 4.773 -16.697 -3.757 1.00 34.33 H new ATOM 0 HE1 PHE A 16 5.740 -13.201 -7.078 1.00 14.23 H new ATOM 0 HE2 PHE A 16 6.527 -15.037 -3.311 1.00 64.03 H new ATOM 0 HZ PHE A 16 7.011 -13.281 -4.970 1.00 25.42 H new ATOM 234 N ARG A 17 1.432 -17.741 -8.167 1.00 25.01 N ATOM 235 CA ARG A 17 0.700 -18.707 -8.977 1.00 22.12 C ATOM 236 C ARG A 17 -0.773 -18.322 -9.083 1.00 65.12 C ATOM 237 O ARG A 17 -1.641 -19.182 -9.233 1.00 20.24 O ATOM 238 CB ARG A 17 0.830 -20.109 -8.378 1.00 51.11 C ATOM 239 CG ARG A 17 0.258 -21.204 -9.263 1.00 33.41 C ATOM 240 CD ARG A 17 -0.756 -22.054 -8.513 1.00 15.53 C ATOM 241 NE ARG A 17 -0.955 -23.355 -9.145 1.00 54.21 N ATOM 242 CZ ARG A 17 -0.151 -24.395 -8.955 1.00 53.10 C ATOM 243 NH1 ARG A 17 0.900 -24.287 -8.155 1.00 1.45 N ATOM 244 NH2 ARG A 17 -0.398 -25.547 -9.566 1.00 15.50 N ATOM 0 H ARG A 17 2.322 -17.444 -8.567 1.00 25.01 H new ATOM 0 HA ARG A 17 1.131 -18.705 -9.978 1.00 22.12 H new ATOM 0 HB2 ARG A 17 1.883 -20.318 -8.190 1.00 51.11 H new ATOM 0 HB3 ARG A 17 0.323 -20.131 -7.413 1.00 51.11 H new ATOM 0 HG2 ARG A 17 -0.216 -20.757 -10.137 1.00 33.41 H new ATOM 0 HG3 ARG A 17 1.066 -21.838 -9.628 1.00 33.41 H new ATOM 0 HD2 ARG A 17 -0.420 -22.198 -7.486 1.00 15.53 H new ATOM 0 HD3 ARG A 17 -1.708 -21.525 -8.465 1.00 15.53 H new ATOM 0 HE ARG A 17 -1.755 -23.472 -9.767 1.00 54.21 H new ATOM 0 HH11 ARG A 17 1.093 -23.404 -7.683 1.00 1.45 H new ATOM 0 HH12 ARG A 17 1.516 -25.087 -8.011 1.00 1.45 H new ATOM 0 HH21 ARG A 17 -1.206 -25.634 -10.182 1.00 15.50 H new ATOM 0 HH22 ARG A 17 0.220 -26.345 -9.419 1.00 15.50 H new ATOM 258 N CYS A 18 -1.047 -17.024 -9.005 1.00 25.24 N ATOM 259 CA CYS A 18 -2.413 -16.524 -9.091 1.00 32.11 C ATOM 260 C CYS A 18 -3.339 -17.574 -9.699 1.00 12.15 C ATOM 261 O CYS A 18 -3.145 -18.004 -10.835 1.00 60.34 O ATOM 262 CB CYS A 18 -2.458 -15.243 -9.927 1.00 31.43 C ATOM 263 SG CYS A 18 -1.754 -15.421 -11.597 1.00 41.14 S ATOM 0 H CYS A 18 -0.340 -16.299 -8.882 1.00 25.24 H new ATOM 0 HA CYS A 18 -2.757 -16.303 -8.081 1.00 32.11 H new ATOM 0 HB2 CYS A 18 -3.494 -14.915 -10.014 1.00 31.43 H new ATOM 0 HB3 CYS A 18 -1.918 -14.458 -9.398 1.00 31.43 H new ATOM 268 N ARG A 19 -4.346 -17.981 -8.933 1.00 12.13 N ATOM 269 CA ARG A 19 -5.302 -18.980 -9.395 1.00 22.44 C ATOM 270 C ARG A 19 -6.257 -18.384 -10.424 1.00 60.34 C ATOM 271 O ARG A 19 -6.961 -19.111 -11.126 1.00 43.34 O ATOM 272 CB ARG A 19 -6.095 -19.543 -8.213 1.00 64.15 C ATOM 273 CG ARG A 19 -5.600 -19.057 -6.861 1.00 21.10 C ATOM 274 CD ARG A 19 -4.192 -19.554 -6.571 1.00 74.51 C ATOM 275 NE ARG A 19 -3.815 -20.666 -7.440 1.00 42.10 N ATOM 276 CZ ARG A 19 -4.106 -21.935 -7.178 1.00 73.24 C ATOM 277 NH1 ARG A 19 -4.776 -22.252 -6.079 1.00 2.02 N ATOM 278 NH2 ARG A 19 -3.728 -22.891 -8.018 1.00 54.41 N ATOM 0 H ARG A 19 -4.521 -17.634 -7.990 1.00 12.13 H new ATOM 0 HA ARG A 19 -4.744 -19.788 -9.868 1.00 22.44 H new ATOM 0 HB2 ARG A 19 -7.144 -19.269 -8.326 1.00 64.15 H new ATOM 0 HB3 ARG A 19 -6.046 -20.632 -8.239 1.00 64.15 H new ATOM 0 HG2 ARG A 19 -5.614 -17.967 -6.837 1.00 21.10 H new ATOM 0 HG3 ARG A 19 -6.277 -19.402 -6.079 1.00 21.10 H new ATOM 0 HD2 ARG A 19 -3.484 -18.735 -6.702 1.00 74.51 H new ATOM 0 HD3 ARG A 19 -4.126 -19.869 -5.530 1.00 74.51 H new ATOM 0 HE ARG A 19 -3.300 -20.456 -8.295 1.00 42.10 H new ATOM 0 HH11 ARG A 19 -5.070 -21.520 -5.432 1.00 2.02 H new ATOM 0 HH12 ARG A 19 -4.998 -23.228 -5.881 1.00 2.02 H new ATOM 0 HH21 ARG A 19 -3.214 -22.651 -8.865 1.00 54.41 H new ATOM 0 HH22 ARG A 19 -3.952 -23.865 -7.816 1.00 54.41 H new ATOM 292 N ARG A 20 -6.276 -17.058 -10.508 1.00 71.11 N ATOM 293 CA ARG A 20 -7.146 -16.364 -11.450 1.00 61.54 C ATOM 294 C ARG A 20 -7.232 -14.878 -11.118 1.00 13.25 C ATOM 295 O ARG A 20 -7.092 -14.481 -9.960 1.00 74.54 O ATOM 296 CB ARG A 20 -8.545 -16.983 -11.437 1.00 22.35 C ATOM 297 CG ARG A 20 -9.544 -16.249 -12.315 1.00 73.13 C ATOM 298 CD ARG A 20 -10.445 -17.219 -13.064 1.00 14.31 C ATOM 299 NE ARG A 20 -11.100 -16.587 -14.206 1.00 53.41 N ATOM 300 CZ ARG A 20 -11.700 -17.266 -15.178 1.00 1.43 C ATOM 301 NH1 ARG A 20 -11.727 -18.591 -15.146 1.00 15.24 N ATOM 302 NH2 ARG A 20 -12.274 -16.619 -16.184 1.00 41.21 N ATOM 0 H ARG A 20 -5.699 -16.442 -9.935 1.00 71.11 H new ATOM 0 HA ARG A 20 -6.718 -16.471 -12.447 1.00 61.54 H new ATOM 0 HB2 ARG A 20 -8.477 -18.020 -11.767 1.00 22.35 H new ATOM 0 HB3 ARG A 20 -8.917 -16.998 -10.413 1.00 22.35 H new ATOM 0 HG2 ARG A 20 -10.153 -15.586 -11.700 1.00 73.13 H new ATOM 0 HG3 ARG A 20 -9.011 -15.621 -13.029 1.00 73.13 H new ATOM 0 HD2 ARG A 20 -9.856 -18.069 -13.409 1.00 14.31 H new ATOM 0 HD3 ARG A 20 -11.201 -17.611 -12.384 1.00 14.31 H new ATOM 0 HE ARG A 20 -11.097 -15.568 -14.261 1.00 53.41 H new ATOM 0 HH11 ARG A 20 -11.287 -19.092 -14.374 1.00 15.24 H new ATOM 0 HH12 ARG A 20 -12.188 -19.110 -15.893 1.00 15.24 H new ATOM 0 HH21 ARG A 20 -12.255 -15.600 -16.212 1.00 41.21 H new ATOM 0 HH22 ARG A 20 -12.734 -17.141 -16.930 1.00 41.21 H new ATOM 316 N ASP A 21 -7.463 -14.061 -12.139 1.00 41.32 N ATOM 317 CA ASP A 21 -7.568 -12.618 -11.956 1.00 15.15 C ATOM 318 C ASP A 21 -8.502 -12.285 -10.796 1.00 2.42 C ATOM 319 O ASP A 21 -8.387 -11.226 -10.178 1.00 51.02 O ATOM 320 CB ASP A 21 -8.072 -11.954 -13.238 1.00 62.44 C ATOM 321 CG ASP A 21 -7.302 -12.406 -14.464 1.00 51.20 C ATOM 322 OD1 ASP A 21 -7.455 -13.580 -14.862 1.00 51.32 O ATOM 323 OD2 ASP A 21 -6.547 -11.585 -15.026 1.00 14.23 O ATOM 0 H ASP A 21 -7.581 -14.373 -13.103 1.00 41.32 H new ATOM 0 HA ASP A 21 -6.575 -12.233 -11.723 1.00 15.15 H new ATOM 0 HB2 ASP A 21 -9.129 -12.183 -13.371 1.00 62.44 H new ATOM 0 HB3 ASP A 21 -7.990 -10.872 -13.140 1.00 62.44 H new ATOM 328 N SER A 22 -9.426 -13.195 -10.506 1.00 52.23 N ATOM 329 CA SER A 22 -10.383 -12.995 -9.424 1.00 22.40 C ATOM 330 C SER A 22 -9.663 -12.751 -8.101 1.00 31.40 C ATOM 331 O SER A 22 -10.168 -12.045 -7.228 1.00 32.30 O ATOM 332 CB SER A 22 -11.305 -14.210 -9.300 1.00 2.14 C ATOM 333 OG SER A 22 -12.384 -14.127 -10.214 1.00 51.40 O ATOM 0 H SER A 22 -9.532 -14.078 -11.005 1.00 52.23 H new ATOM 0 HA SER A 22 -10.982 -12.115 -9.659 1.00 22.40 H new ATOM 0 HB2 SER A 22 -10.737 -15.122 -9.485 1.00 2.14 H new ATOM 0 HB3 SER A 22 -11.690 -14.276 -8.283 1.00 2.14 H new ATOM 0 HG SER A 22 -12.957 -14.916 -10.116 1.00 51.40 H new ATOM 339 N ASP A 23 -8.481 -13.341 -7.961 1.00 1.44 N ATOM 340 CA ASP A 23 -7.690 -13.187 -6.745 1.00 63.42 C ATOM 341 C ASP A 23 -7.075 -11.793 -6.669 1.00 62.42 C ATOM 342 O ASP A 23 -6.465 -11.426 -5.664 1.00 62.25 O ATOM 343 CB ASP A 23 -6.589 -14.248 -6.691 1.00 2.32 C ATOM 344 CG ASP A 23 -7.103 -15.634 -7.026 1.00 42.25 C ATOM 345 OD1 ASP A 23 -8.033 -16.105 -6.338 1.00 42.14 O ATOM 346 OD2 ASP A 23 -6.576 -16.247 -7.978 1.00 21.32 O ATOM 0 H ASP A 23 -8.050 -13.930 -8.674 1.00 1.44 H new ATOM 0 HA ASP A 23 -8.353 -13.318 -5.890 1.00 63.42 H new ATOM 0 HB2 ASP A 23 -5.796 -13.980 -7.388 1.00 2.32 H new ATOM 0 HB3 ASP A 23 -6.147 -14.259 -5.695 1.00 2.32 H new ATOM 351 N CYS A 24 -7.238 -11.021 -7.738 1.00 73.11 N ATOM 352 CA CYS A 24 -6.699 -9.668 -7.794 1.00 45.02 C ATOM 353 C CYS A 24 -7.809 -8.633 -7.639 1.00 42.44 C ATOM 354 O CYS A 24 -8.484 -8.261 -8.600 1.00 20.44 O ATOM 355 CB CYS A 24 -5.959 -9.446 -9.115 1.00 55.33 C ATOM 356 SG CYS A 24 -4.894 -10.837 -9.614 1.00 51.44 S ATOM 0 H CYS A 24 -7.740 -11.310 -8.578 1.00 73.11 H new ATOM 0 HA CYS A 24 -5.998 -9.548 -6.968 1.00 45.02 H new ATOM 0 HB2 CYS A 24 -6.690 -9.262 -9.902 1.00 55.33 H new ATOM 0 HB3 CYS A 24 -5.348 -8.547 -9.030 1.00 55.33 H new ATOM 0 HG CYS A 24 -4.335 -11.355 -8.561 1.00 51.44 H new ATOM 361 N PRO A 25 -8.003 -8.154 -6.401 1.00 70.24 N ATOM 362 CA PRO A 25 -9.029 -7.155 -6.091 1.00 55.31 C ATOM 363 C PRO A 25 -8.700 -5.785 -6.674 1.00 40.15 C ATOM 364 O PRO A 25 -9.523 -5.176 -7.357 1.00 65.12 O ATOM 365 CB PRO A 25 -9.021 -7.101 -4.561 1.00 43.43 C ATOM 366 CG PRO A 25 -7.652 -7.544 -4.174 1.00 51.24 C ATOM 367 CD PRO A 25 -7.235 -8.552 -5.209 1.00 52.35 C ATOM 0 HA PRO A 25 -9.997 -7.420 -6.517 1.00 55.31 H new ATOM 0 HB2 PRO A 25 -9.228 -6.094 -4.199 1.00 43.43 H new ATOM 0 HB3 PRO A 25 -9.783 -7.755 -4.138 1.00 43.43 H new ATOM 0 HG2 PRO A 25 -6.961 -6.701 -4.150 1.00 51.24 H new ATOM 0 HG3 PRO A 25 -7.652 -7.985 -3.177 1.00 51.24 H new ATOM 0 HD2 PRO A 25 -6.161 -8.518 -5.393 1.00 52.35 H new ATOM 0 HD3 PRO A 25 -7.473 -9.569 -4.898 1.00 52.35 H new ATOM 375 N GLY A 26 -7.490 -5.305 -6.401 1.00 33.50 N ATOM 376 CA GLY A 26 -7.074 -4.011 -6.907 1.00 3.31 C ATOM 377 C GLY A 26 -6.921 -3.999 -8.415 1.00 25.50 C ATOM 378 O GLY A 26 -7.680 -4.656 -9.127 1.00 44.55 O ATOM 0 H GLY A 26 -6.791 -5.790 -5.838 1.00 33.50 H new ATOM 0 HA2 GLY A 26 -7.805 -3.258 -6.613 1.00 3.31 H new ATOM 0 HA3 GLY A 26 -6.126 -3.732 -6.447 1.00 3.31 H new ATOM 382 N ALA A 27 -5.937 -3.251 -8.903 1.00 1.43 N ATOM 383 CA ALA A 27 -5.687 -3.157 -10.336 1.00 3.14 C ATOM 384 C ALA A 27 -4.932 -4.381 -10.842 1.00 70.24 C ATOM 385 O ALA A 27 -5.141 -4.829 -11.970 1.00 71.31 O ATOM 386 CB ALA A 27 -4.911 -1.887 -10.654 1.00 20.21 C ATOM 0 H ALA A 27 -5.300 -2.701 -8.327 1.00 1.43 H new ATOM 0 HA ALA A 27 -6.649 -3.119 -10.846 1.00 3.14 H new ATOM 0 HB1 ALA A 27 -4.731 -1.830 -11.728 1.00 20.21 H new ATOM 0 HB2 ALA A 27 -5.488 -1.019 -10.336 1.00 20.21 H new ATOM 0 HB3 ALA A 27 -3.957 -1.902 -10.127 1.00 20.21 H new ATOM 392 N CYS A 28 -4.053 -4.918 -10.003 1.00 31.22 N ATOM 393 CA CYS A 28 -3.266 -6.090 -10.365 1.00 62.35 C ATOM 394 C CYS A 28 -4.139 -7.144 -11.042 1.00 5.24 C ATOM 395 O CYS A 28 -5.360 -7.146 -10.886 1.00 0.35 O ATOM 396 CB CYS A 28 -2.598 -6.686 -9.125 1.00 5.44 C ATOM 397 SG CYS A 28 -3.590 -6.540 -7.604 1.00 22.52 S ATOM 0 H CYS A 28 -3.868 -4.559 -9.066 1.00 31.22 H new ATOM 0 HA CYS A 28 -2.495 -5.775 -11.068 1.00 62.35 H new ATOM 0 HB2 CYS A 28 -2.388 -7.740 -9.309 1.00 5.44 H new ATOM 0 HB3 CYS A 28 -1.639 -6.192 -8.969 1.00 5.44 H new ATOM 402 N ILE A 29 -3.503 -8.037 -11.792 1.00 71.41 N ATOM 403 CA ILE A 29 -4.221 -9.096 -12.490 1.00 61.45 C ATOM 404 C ILE A 29 -3.356 -10.344 -12.636 1.00 4.33 C ATOM 405 O ILE A 29 -2.133 -10.255 -12.747 1.00 45.31 O ATOM 406 CB ILE A 29 -4.680 -8.639 -13.887 1.00 55.43 C ATOM 407 CG1 ILE A 29 -3.491 -8.111 -14.692 1.00 62.42 C ATOM 408 CG2 ILE A 29 -5.760 -7.573 -13.767 1.00 4.00 C ATOM 409 CD1 ILE A 29 -3.833 -7.778 -16.128 1.00 25.04 C ATOM 0 H ILE A 29 -2.493 -8.048 -11.932 1.00 71.41 H new ATOM 0 HA ILE A 29 -5.098 -9.332 -11.887 1.00 61.45 H new ATOM 0 HB ILE A 29 -5.099 -9.496 -14.414 1.00 55.43 H new ATOM 0 HG12 ILE A 29 -3.100 -7.218 -14.204 1.00 62.42 H new ATOM 0 HG13 ILE A 29 -2.695 -8.856 -14.680 1.00 62.42 H new ATOM 0 HG21 ILE A 29 -6.074 -7.260 -14.763 1.00 4.00 H new ATOM 0 HG22 ILE A 29 -6.615 -7.981 -13.228 1.00 4.00 H new ATOM 0 HG23 ILE A 29 -5.365 -6.714 -13.224 1.00 4.00 H new ATOM 0 HD11 ILE A 29 -2.943 -7.410 -16.638 1.00 25.04 H new ATOM 0 HD12 ILE A 29 -4.196 -8.673 -16.633 1.00 25.04 H new ATOM 0 HD13 ILE A 29 -4.607 -7.011 -16.149 1.00 25.04 H new ATOM 421 N CYS A 30 -3.999 -11.506 -12.636 1.00 22.54 N ATOM 422 CA CYS A 30 -3.290 -12.773 -12.769 1.00 25.23 C ATOM 423 C CYS A 30 -2.833 -12.993 -14.208 1.00 54.53 C ATOM 424 O CYS A 30 -3.653 -13.168 -15.110 1.00 61.50 O ATOM 425 CB CYS A 30 -4.184 -13.932 -12.323 1.00 50.25 C ATOM 426 SG CYS A 30 -3.577 -15.575 -12.824 1.00 4.25 S ATOM 0 H CYS A 30 -5.011 -11.597 -12.545 1.00 22.54 H new ATOM 0 HA CYS A 30 -2.409 -12.736 -12.128 1.00 25.23 H new ATOM 0 HB2 CYS A 30 -4.278 -13.907 -11.237 1.00 50.25 H new ATOM 0 HB3 CYS A 30 -5.183 -13.785 -12.733 1.00 50.25 H new ATOM 431 N ARG A 31 -1.521 -12.981 -14.415 1.00 43.25 N ATOM 432 CA ARG A 31 -0.955 -13.177 -15.745 1.00 32.42 C ATOM 433 C ARG A 31 -0.015 -14.379 -15.763 1.00 60.05 C ATOM 434 O ARG A 31 0.210 -15.020 -14.738 1.00 33.31 O ATOM 435 CB ARG A 31 -0.205 -11.922 -16.194 1.00 22.12 C ATOM 436 CG ARG A 31 0.998 -11.588 -15.326 1.00 73.42 C ATOM 437 CD ARG A 31 0.628 -10.626 -14.209 1.00 3.43 C ATOM 438 NE ARG A 31 0.107 -9.363 -14.724 1.00 42.53 N ATOM 439 CZ ARG A 31 0.855 -8.459 -15.347 1.00 40.43 C ATOM 440 NH1 ARG A 31 2.150 -8.677 -15.531 1.00 73.43 N ATOM 441 NH2 ARG A 31 0.308 -7.333 -15.788 1.00 52.02 N ATOM 0 H ARG A 31 -0.829 -12.838 -13.679 1.00 43.25 H new ATOM 0 HA ARG A 31 -1.775 -13.368 -16.437 1.00 32.42 H new ATOM 0 HB2 ARG A 31 0.127 -12.056 -17.224 1.00 22.12 H new ATOM 0 HB3 ARG A 31 -0.893 -11.076 -16.188 1.00 22.12 H new ATOM 0 HG2 ARG A 31 1.405 -12.504 -14.899 1.00 73.42 H new ATOM 0 HG3 ARG A 31 1.782 -11.148 -15.942 1.00 73.42 H new ATOM 0 HD2 ARG A 31 -0.118 -11.090 -13.564 1.00 3.43 H new ATOM 0 HD3 ARG A 31 1.506 -10.432 -13.593 1.00 3.43 H new ATOM 0 HE ARG A 31 -0.885 -9.164 -14.599 1.00 42.53 H new ATOM 0 HH11 ARG A 31 2.575 -9.541 -15.194 1.00 73.43 H new ATOM 0 HH12 ARG A 31 2.721 -7.981 -16.010 1.00 73.43 H new ATOM 0 HH21 ARG A 31 -0.688 -7.161 -15.649 1.00 52.02 H new ATOM 0 HH22 ARG A 31 0.883 -6.640 -16.266 1.00 52.02 H new ATOM 455 N GLY A 32 0.532 -14.678 -16.938 1.00 75.41 N ATOM 456 CA GLY A 32 1.440 -15.802 -17.069 1.00 22.45 C ATOM 457 C GLY A 32 2.635 -15.693 -16.142 1.00 34.04 C ATOM 458 O GLY A 32 3.291 -16.690 -15.844 1.00 51.01 O ATOM 0 H GLY A 32 0.362 -14.162 -17.801 1.00 75.41 H new ATOM 0 HA2 GLY A 32 0.902 -16.726 -16.857 1.00 22.45 H new ATOM 0 HA3 GLY A 32 1.788 -15.866 -18.100 1.00 22.45 H new ATOM 462 N ASN A 33 2.918 -14.477 -15.685 1.00 61.32 N ATOM 463 CA ASN A 33 4.043 -14.241 -14.788 1.00 45.12 C ATOM 464 C ASN A 33 3.981 -15.171 -13.580 1.00 50.23 C ATOM 465 O ASN A 33 4.975 -15.367 -12.883 1.00 22.32 O ATOM 466 CB ASN A 33 4.055 -12.783 -14.324 1.00 32.22 C ATOM 467 CG ASN A 33 3.527 -12.622 -12.911 1.00 64.41 C ATOM 468 OD1 ASN A 33 2.371 -12.253 -12.707 1.00 31.04 O ATOM 469 ND2 ASN A 33 4.376 -12.900 -11.928 1.00 12.42 N ATOM 0 H ASN A 33 2.384 -13.641 -15.921 1.00 61.32 H new ATOM 0 HA ASN A 33 4.962 -14.448 -15.336 1.00 45.12 H new ATOM 0 HB2 ASN A 33 5.073 -12.397 -14.375 1.00 32.22 H new ATOM 0 HB3 ASN A 33 3.452 -12.183 -15.005 1.00 32.22 H new ATOM 0 HD21 ASN A 33 4.078 -12.811 -10.957 1.00 12.42 H new ATOM 0 HD22 ASN A 33 5.326 -13.203 -12.145 1.00 12.42 H new ATOM 476 N GLY A 34 2.804 -15.741 -13.340 1.00 23.44 N ATOM 477 CA GLY A 34 2.634 -16.644 -12.216 1.00 74.12 C ATOM 478 C GLY A 34 2.172 -15.928 -10.962 1.00 64.21 C ATOM 479 O GLY A 34 2.529 -16.318 -9.850 1.00 33.01 O ATOM 0 H GLY A 34 1.966 -15.594 -13.903 1.00 23.44 H new ATOM 0 HA2 GLY A 34 1.909 -17.414 -12.479 1.00 74.12 H new ATOM 0 HA3 GLY A 34 3.578 -17.150 -12.015 1.00 74.12 H new ATOM 483 N TYR A 35 1.379 -14.878 -11.140 1.00 44.44 N ATOM 484 CA TYR A 35 0.872 -14.103 -10.014 1.00 43.11 C ATOM 485 C TYR A 35 0.079 -12.893 -10.498 1.00 74.33 C ATOM 486 O TYR A 35 0.158 -12.510 -11.666 1.00 24.02 O ATOM 487 CB TYR A 35 2.027 -13.645 -9.122 1.00 22.23 C ATOM 488 CG TYR A 35 1.653 -12.531 -8.170 1.00 75.42 C ATOM 489 CD1 TYR A 35 1.045 -12.807 -6.952 1.00 12.14 C ATOM 490 CD2 TYR A 35 1.907 -11.203 -8.490 1.00 23.33 C ATOM 491 CE1 TYR A 35 0.700 -11.792 -6.080 1.00 22.43 C ATOM 492 CE2 TYR A 35 1.567 -10.182 -7.623 1.00 65.43 C ATOM 493 CZ TYR A 35 0.964 -10.482 -6.420 1.00 13.11 C ATOM 494 OH TYR A 35 0.623 -9.469 -5.553 1.00 42.55 O ATOM 0 H TYR A 35 1.073 -14.544 -12.054 1.00 44.44 H new ATOM 0 HA TYR A 35 0.206 -14.744 -9.436 1.00 43.11 H new ATOM 0 HB2 TYR A 35 2.390 -14.497 -8.547 1.00 22.23 H new ATOM 0 HB3 TYR A 35 2.851 -13.311 -9.752 1.00 22.23 H new ATOM 0 HD1 TYR A 35 0.838 -13.832 -6.682 1.00 12.14 H new ATOM 0 HD2 TYR A 35 2.378 -10.965 -9.432 1.00 23.33 H new ATOM 0 HE1 TYR A 35 0.226 -12.023 -5.137 1.00 22.43 H new ATOM 0 HE2 TYR A 35 1.772 -9.155 -7.886 1.00 65.43 H new ATOM 0 HH TYR A 35 -0.241 -9.089 -5.818 1.00 42.55 H new ATOM 504 N CYS A 36 -0.687 -12.295 -9.592 1.00 32.21 N ATOM 505 CA CYS A 36 -1.496 -11.129 -9.924 1.00 14.35 C ATOM 506 C CYS A 36 -0.615 -9.908 -10.173 1.00 21.23 C ATOM 507 O CYS A 36 -0.596 -8.970 -9.377 1.00 54.24 O ATOM 508 CB CYS A 36 -2.489 -10.833 -8.797 1.00 63.41 C ATOM 509 SG CYS A 36 -4.180 -11.429 -9.121 1.00 3.32 S ATOM 0 H CYS A 36 -0.764 -12.599 -8.621 1.00 32.21 H new ATOM 0 HA CYS A 36 -2.048 -11.350 -10.838 1.00 14.35 H new ATOM 0 HB2 CYS A 36 -2.124 -11.289 -7.877 1.00 63.41 H new ATOM 0 HB3 CYS A 36 -2.521 -9.757 -8.628 1.00 63.41 H new ATOM 0 HG CYS A 36 -4.743 -10.672 -10.015 1.00 3.32 H new ATOM 514 N GLY A 37 0.115 -9.929 -11.284 1.00 30.00 N ATOM 515 CA GLY A 37 0.988 -8.819 -11.619 1.00 24.44 C ATOM 516 C GLY A 37 0.261 -7.709 -12.350 1.00 13.22 C ATOM 517 O GLY A 37 -0.916 -7.844 -12.684 1.00 14.25 O ATOM 0 H GLY A 37 0.117 -10.695 -11.958 1.00 30.00 H new ATOM 0 HA2 GLY A 37 1.430 -8.420 -10.706 1.00 24.44 H new ATOM 0 HA3 GLY A 37 1.809 -9.181 -12.238 1.00 24.44 H new TER 521 GLY A 37