USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 197 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Set 1.1: A 22 SER OG : rot 90:sc= 1.04 USER MOD Set 1.2: A 27 LYS NZ :NH3+ 158:sc= 1.23 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.253 (180deg=-0.253) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.564 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.234 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -90:sc= -2.59! USER MOD Single : A 17 GLN : amide:sc= -0.0748 X(o=-0.075,f=-0.075) USER MOD Single : A 20 THR OG1 : rot -47:sc= 0.745 USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=-0.53) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.800 6.583 5.238 1.00 0.00 N ATOM 2 CA GLY A 1 3.238 7.757 4.599 1.00 0.00 C ATOM 3 C GLY A 1 3.704 7.928 3.161 1.00 0.00 C ATOM 4 O GLY A 1 3.521 8.990 2.569 1.00 0.00 O ATOM 0 H2 GLY A 1 3.448 6.517 6.215 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.150 7.689 4.618 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.512 8.643 5.172 1.00 0.00 H new ATOM 8 N LEU A 2 4.288 6.878 2.594 1.00 0.00 N ATOM 9 CA LEU A 2 4.771 6.915 1.220 1.00 0.00 C ATOM 10 C LEU A 2 4.294 5.682 0.458 1.00 0.00 C ATOM 11 O LEU A 2 4.482 4.552 0.905 1.00 0.00 O ATOM 12 CB LEU A 2 6.301 6.978 1.192 1.00 0.00 C ATOM 13 CG LEU A 2 6.922 8.227 1.823 1.00 0.00 C ATOM 14 CD1 LEU A 2 8.436 8.096 1.879 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.526 9.473 1.044 1.00 0.00 C ATOM 0 H LEU A 2 4.438 5.987 3.068 1.00 0.00 H new ATOM 0 HA LEU A 2 4.371 7.808 0.740 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.693 6.100 1.706 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.631 6.914 0.155 1.00 0.00 H new ATOM 0 HG LEU A 2 6.544 8.323 2.841 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.862 8.992 2.330 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.704 7.226 2.478 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.828 7.976 0.869 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.977 10.350 1.508 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.876 9.386 0.015 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.441 9.576 1.050 1.00 0.00 H new ATOM 27 N PRO A 3 3.665 5.879 -0.708 1.00 0.00 N ATOM 28 CA PRO A 3 3.155 4.786 -1.543 1.00 0.00 C ATOM 29 C PRO A 3 4.270 4.043 -2.281 1.00 0.00 C ATOM 30 O PRO A 3 4.196 3.833 -3.491 1.00 0.00 O ATOM 31 CB PRO A 3 2.234 5.495 -2.550 1.00 0.00 C ATOM 32 CG PRO A 3 2.146 6.918 -2.098 1.00 0.00 C ATOM 33 CD PRO A 3 3.395 7.185 -1.313 1.00 0.00 C ATOM 0 HA PRO A 3 2.652 4.027 -0.944 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.638 5.431 -3.560 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.248 5.031 -2.571 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.070 7.593 -2.950 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.259 7.078 -1.485 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.214 7.515 -1.951 1.00 0.00 H new ATOM 0 HD3 PRO A 3 3.245 7.959 -0.561 1.00 0.00 H new ATOM 41 N VAL A 4 5.306 3.656 -1.551 1.00 0.00 N ATOM 42 CA VAL A 4 6.438 2.956 -2.146 1.00 0.00 C ATOM 43 C VAL A 4 6.420 1.463 -1.840 1.00 0.00 C ATOM 44 O VAL A 4 7.448 0.860 -1.533 1.00 0.00 O ATOM 45 CB VAL A 4 7.779 3.551 -1.687 1.00 0.00 C ATOM 46 CG1 VAL A 4 8.028 4.893 -2.358 1.00 0.00 C ATOM 47 CG2 VAL A 4 7.825 3.696 -0.172 1.00 0.00 C ATOM 0 H VAL A 4 5.387 3.814 -0.547 1.00 0.00 H new ATOM 0 HA VAL A 4 6.338 3.089 -3.223 1.00 0.00 H new ATOM 0 HB VAL A 4 8.570 2.863 -1.985 1.00 0.00 H new ATOM 0 HG11 VAL A 4 8.982 5.297 -2.020 1.00 0.00 H new ATOM 0 HG12 VAL A 4 8.053 4.760 -3.440 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.227 5.585 -2.096 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.785 4.119 0.124 1.00 0.00 H new ATOM 0 HG22 VAL A 4 7.021 4.356 0.155 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.702 2.717 0.291 1.00 0.00 H new ATOM 57 N CYS A 5 5.249 0.871 -1.941 1.00 0.00 N ATOM 58 CA CYS A 5 5.096 -0.560 -1.700 1.00 0.00 C ATOM 59 C CYS A 5 5.060 -1.305 -3.028 1.00 0.00 C ATOM 60 O CYS A 5 5.569 -2.416 -3.146 1.00 0.00 O ATOM 61 CB CYS A 5 3.824 -0.851 -0.903 1.00 0.00 C ATOM 62 SG CYS A 5 3.610 0.210 0.563 1.00 0.00 S ATOM 0 H CYS A 5 4.385 1.353 -2.188 1.00 0.00 H new ATOM 0 HA CYS A 5 5.949 -0.902 -1.114 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.961 -0.728 -1.557 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.837 -1.894 -0.586 1.00 0.00 H new ATOM 67 N GLY A 6 4.458 -0.669 -4.028 1.00 0.00 N ATOM 68 CA GLY A 6 4.358 -1.266 -5.345 1.00 0.00 C ATOM 69 C GLY A 6 3.206 -2.244 -5.454 1.00 0.00 C ATOM 70 O GLY A 6 3.253 -3.181 -6.248 1.00 0.00 O ATOM 0 H GLY A 6 4.035 0.256 -3.947 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.233 -0.479 -6.088 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.290 -1.780 -5.579 1.00 0.00 H new ATOM 74 N GLU A 7 2.162 -2.014 -4.666 1.00 0.00 N ATOM 75 CA GLU A 7 0.985 -2.875 -4.685 1.00 0.00 C ATOM 76 C GLU A 7 -0.284 -2.053 -4.649 1.00 0.00 C ATOM 77 O GLU A 7 -0.325 -0.972 -4.051 1.00 0.00 O ATOM 78 CB GLU A 7 0.943 -3.813 -3.478 1.00 0.00 C ATOM 79 CG GLU A 7 2.167 -4.687 -3.300 1.00 0.00 C ATOM 80 CD GLU A 7 2.138 -5.427 -1.982 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.133 -6.109 -1.695 1.00 0.00 O ATOM 82 OE2 GLU A 7 3.111 -5.313 -1.218 1.00 0.00 O ATOM 0 H GLU A 7 2.106 -1.238 -4.006 1.00 0.00 H new ATOM 0 HA GLU A 7 1.051 -3.455 -5.606 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.809 -3.214 -2.577 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.067 -4.455 -3.567 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.224 -5.404 -4.119 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.065 -4.071 -3.352 1.00 0.00 H new ATOM 89 N THR A 8 -1.329 -2.605 -5.229 1.00 0.00 N ATOM 90 CA THR A 8 -2.626 -1.978 -5.202 1.00 0.00 C ATOM 91 C THR A 8 -3.410 -2.623 -4.077 1.00 0.00 C ATOM 92 O THR A 8 -3.262 -3.817 -3.823 1.00 0.00 O ATOM 93 CB THR A 8 -3.390 -2.128 -6.528 1.00 0.00 C ATOM 94 OG1 THR A 8 -3.389 -3.496 -6.952 1.00 0.00 O ATOM 95 CG2 THR A 8 -2.779 -1.253 -7.612 1.00 0.00 C ATOM 0 H THR A 8 -1.301 -3.494 -5.728 1.00 0.00 H new ATOM 0 HA THR A 8 -2.498 -0.907 -5.047 1.00 0.00 H new ATOM 0 HB THR A 8 -4.418 -1.805 -6.361 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.880 -3.577 -7.796 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.338 -1.378 -8.539 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.819 -0.209 -7.302 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.741 -1.544 -7.772 1.00 0.00 H new ATOM 103 N CYS A 9 -4.211 -1.858 -3.376 1.00 0.00 N ATOM 104 CA CYS A 9 -4.944 -2.431 -2.262 1.00 0.00 C ATOM 105 C CYS A 9 -6.448 -2.299 -2.447 1.00 0.00 C ATOM 106 O CYS A 9 -7.193 -2.149 -1.485 1.00 0.00 O ATOM 107 CB CYS A 9 -4.483 -1.803 -0.940 1.00 0.00 C ATOM 108 SG CYS A 9 -5.191 -0.161 -0.574 1.00 0.00 S ATOM 0 H CYS A 9 -4.373 -0.865 -3.545 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.724 -3.498 -2.229 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.738 -2.481 -0.125 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.396 -1.718 -0.956 1.00 0.00 H new ATOM 113 N THR A 10 -6.905 -2.399 -3.688 1.00 0.00 N ATOM 114 CA THR A 10 -8.332 -2.319 -3.967 1.00 0.00 C ATOM 115 C THR A 10 -9.055 -3.510 -3.336 1.00 0.00 C ATOM 116 O THR A 10 -10.238 -3.437 -3.019 1.00 0.00 O ATOM 117 CB THR A 10 -8.628 -2.239 -5.481 1.00 0.00 C ATOM 118 OG1 THR A 10 -10.021 -1.980 -5.697 1.00 0.00 O ATOM 119 CG2 THR A 10 -8.229 -3.518 -6.201 1.00 0.00 C ATOM 0 H THR A 10 -6.316 -2.534 -4.509 1.00 0.00 H new ATOM 0 HA THR A 10 -8.705 -1.396 -3.523 1.00 0.00 H new ATOM 0 HB THR A 10 -8.034 -1.422 -5.890 1.00 0.00 H new ATOM 0 HG1 THR A 10 -10.199 -1.929 -6.659 1.00 0.00 H new ATOM 0 HG21 THR A 10 -8.453 -3.422 -7.263 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.161 -3.692 -6.069 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.787 -4.358 -5.787 1.00 0.00 H new ATOM 127 N LEU A 11 -8.311 -4.595 -3.137 1.00 0.00 N ATOM 128 CA LEU A 11 -8.849 -5.801 -2.514 1.00 0.00 C ATOM 129 C LEU A 11 -8.876 -5.638 -0.996 1.00 0.00 C ATOM 130 O LEU A 11 -9.527 -6.404 -0.288 1.00 0.00 O ATOM 131 CB LEU A 11 -8.014 -7.042 -2.875 1.00 0.00 C ATOM 132 CG LEU A 11 -8.061 -7.495 -4.341 1.00 0.00 C ATOM 133 CD1 LEU A 11 -9.484 -7.453 -4.880 1.00 0.00 C ATOM 134 CD2 LEU A 11 -7.126 -6.659 -5.203 1.00 0.00 C ATOM 0 H LEU A 11 -7.328 -4.663 -3.400 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.862 -5.944 -2.891 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.975 -6.843 -2.612 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.347 -7.871 -2.251 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.717 -8.529 -4.382 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.489 -7.779 -5.920 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.116 -8.116 -4.289 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -9.867 -6.434 -4.817 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.180 -7.002 -6.236 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.424 -5.612 -5.152 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.104 -6.764 -4.839 1.00 0.00 H new ATOM 146 N GLY A 12 -8.151 -4.638 -0.508 1.00 0.00 N ATOM 147 CA GLY A 12 -8.083 -4.384 0.917 1.00 0.00 C ATOM 148 C GLY A 12 -6.999 -5.203 1.588 1.00 0.00 C ATOM 149 O GLY A 12 -7.207 -5.777 2.656 1.00 0.00 O ATOM 0 H GLY A 12 -7.605 -3.994 -1.080 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.895 -3.324 1.088 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.046 -4.614 1.373 1.00 0.00 H new ATOM 153 N THR A 13 -5.838 -5.264 0.953 1.00 0.00 N ATOM 154 CA THR A 13 -4.707 -6.021 1.480 1.00 0.00 C ATOM 155 C THR A 13 -3.393 -5.450 0.947 1.00 0.00 C ATOM 156 O THR A 13 -3.373 -4.809 -0.104 1.00 0.00 O ATOM 157 CB THR A 13 -4.795 -7.516 1.091 1.00 0.00 C ATOM 158 OG1 THR A 13 -6.153 -7.968 1.149 1.00 0.00 O ATOM 159 CG2 THR A 13 -3.946 -8.373 2.021 1.00 0.00 C ATOM 0 H THR A 13 -5.652 -4.796 0.066 1.00 0.00 H new ATOM 0 HA THR A 13 -4.738 -5.937 2.566 1.00 0.00 H new ATOM 0 HB THR A 13 -4.418 -7.615 0.073 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.194 -8.915 0.899 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.026 -9.419 1.726 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.905 -8.056 1.958 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.299 -8.257 3.046 1.00 0.00 H new ATOM 167 N CYS A 14 -2.311 -5.701 1.673 1.00 0.00 N ATOM 168 CA CYS A 14 -0.978 -5.246 1.303 1.00 0.00 C ATOM 169 C CYS A 14 0.036 -6.251 1.828 1.00 0.00 C ATOM 170 O CYS A 14 0.015 -6.597 3.009 1.00 0.00 O ATOM 171 CB CYS A 14 -0.679 -3.858 1.887 1.00 0.00 C ATOM 172 SG CYS A 14 -1.730 -2.514 1.241 1.00 0.00 S ATOM 0 H CYS A 14 -2.335 -6.232 2.544 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.918 -5.169 0.217 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.795 -3.902 2.970 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.364 -3.612 1.688 1.00 0.00 H new ATOM 177 N TYR A 15 0.890 -6.736 0.949 1.00 0.00 N ATOM 178 CA TYR A 15 1.895 -7.726 1.318 1.00 0.00 C ATOM 179 C TYR A 15 3.167 -7.069 1.845 1.00 0.00 C ATOM 180 O TYR A 15 3.956 -7.703 2.546 1.00 0.00 O ATOM 181 CB TYR A 15 2.235 -8.628 0.125 1.00 0.00 C ATOM 182 CG TYR A 15 1.106 -9.543 -0.310 1.00 0.00 C ATOM 183 CD1 TYR A 15 -0.132 -9.032 -0.689 1.00 0.00 C ATOM 184 CD2 TYR A 15 1.281 -10.920 -0.337 1.00 0.00 C ATOM 185 CE1 TYR A 15 -1.158 -9.866 -1.081 1.00 0.00 C ATOM 186 CE2 TYR A 15 0.257 -11.762 -0.730 1.00 0.00 C ATOM 187 CZ TYR A 15 -0.959 -11.230 -1.100 1.00 0.00 C ATOM 188 OH TYR A 15 -1.982 -12.065 -1.492 1.00 0.00 O ATOM 0 H TYR A 15 0.912 -6.462 -0.033 1.00 0.00 H new ATOM 0 HA TYR A 15 1.468 -8.333 2.116 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.524 -8.001 -0.718 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.102 -9.237 0.381 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.292 -7.964 -0.676 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.232 -11.340 -0.046 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.113 -9.453 -1.372 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.410 -12.831 -0.747 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.679 -12.996 -1.451 1.00 0.00 H new ATOM 198 N THR A 16 3.379 -5.810 1.487 1.00 0.00 N ATOM 199 CA THR A 16 4.567 -5.093 1.907 1.00 0.00 C ATOM 200 C THR A 16 4.556 -4.764 3.399 1.00 0.00 C ATOM 201 O THR A 16 3.510 -4.750 4.051 1.00 0.00 O ATOM 202 CB THR A 16 4.761 -3.819 1.098 1.00 0.00 C ATOM 203 OG1 THR A 16 3.522 -3.459 0.475 1.00 0.00 O ATOM 204 CG2 THR A 16 5.840 -4.004 0.040 1.00 0.00 C ATOM 0 H THR A 16 2.741 -5.267 0.906 1.00 0.00 H new ATOM 0 HA THR A 16 5.406 -5.763 1.721 1.00 0.00 H new ATOM 0 HB THR A 16 5.080 -3.023 1.771 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.465 -3.881 -0.408 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.959 -3.079 -0.524 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.783 -4.258 0.523 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.551 -4.808 -0.638 1.00 0.00 H new ATOM 212 N GLN A 17 5.743 -4.515 3.927 1.00 0.00 N ATOM 213 CA GLN A 17 5.915 -4.208 5.342 1.00 0.00 C ATOM 214 C GLN A 17 5.597 -2.754 5.657 1.00 0.00 C ATOM 215 O GLN A 17 6.082 -1.836 4.995 1.00 0.00 O ATOM 216 CB GLN A 17 7.342 -4.535 5.782 1.00 0.00 C ATOM 217 CG GLN A 17 7.612 -4.290 7.260 1.00 0.00 C ATOM 218 CD GLN A 17 6.702 -5.100 8.164 1.00 0.00 C ATOM 219 OE1 GLN A 17 6.636 -6.320 8.066 1.00 0.00 O ATOM 220 NE2 GLN A 17 5.998 -4.422 9.058 1.00 0.00 N ATOM 0 H GLN A 17 6.612 -4.519 3.392 1.00 0.00 H new ATOM 0 HA GLN A 17 5.209 -4.827 5.896 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.549 -5.581 5.555 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.038 -3.937 5.193 1.00 0.00 H new ATOM 0 HG2 GLN A 17 8.650 -4.537 7.481 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.483 -3.230 7.478 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.080 -3.407 9.108 1.00 0.00 H new ATOM 0 HE22 GLN A 17 5.374 -4.915 9.696 1.00 0.00 H new ATOM 229 N GLY A 18 4.794 -2.571 6.697 1.00 0.00 N ATOM 230 CA GLY A 18 4.405 -1.243 7.149 1.00 0.00 C ATOM 231 C GLY A 18 3.566 -0.493 6.137 1.00 0.00 C ATOM 232 O GLY A 18 3.444 0.729 6.206 1.00 0.00 O ATOM 0 H GLY A 18 4.397 -3.333 7.247 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.846 -1.332 8.081 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.302 -0.664 7.369 1.00 0.00 H new ATOM 236 N CYS A 19 2.986 -1.224 5.203 1.00 0.00 N ATOM 237 CA CYS A 19 2.155 -0.629 4.174 1.00 0.00 C ATOM 238 C CYS A 19 0.693 -0.631 4.597 1.00 0.00 C ATOM 239 O CYS A 19 0.179 -1.629 5.099 1.00 0.00 O ATOM 240 CB CYS A 19 2.368 -1.371 2.854 1.00 0.00 C ATOM 241 SG CYS A 19 4.000 -1.032 2.119 1.00 0.00 S ATOM 0 H CYS A 19 3.077 -2.238 5.136 1.00 0.00 H new ATOM 0 HA CYS A 19 2.443 0.412 4.030 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.265 -2.443 3.023 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.588 -1.083 2.149 1.00 0.00 H new ATOM 246 N THR A 20 0.037 0.501 4.404 1.00 0.00 N ATOM 247 CA THR A 20 -1.356 0.654 4.773 1.00 0.00 C ATOM 248 C THR A 20 -2.197 0.860 3.529 1.00 0.00 C ATOM 249 O THR A 20 -1.749 1.490 2.572 1.00 0.00 O ATOM 250 CB THR A 20 -1.555 1.841 5.739 1.00 0.00 C ATOM 251 OG1 THR A 20 -0.935 3.021 5.208 1.00 0.00 O ATOM 252 CG2 THR A 20 -0.971 1.530 7.109 1.00 0.00 C ATOM 0 H THR A 20 0.454 1.334 3.989 1.00 0.00 H new ATOM 0 HA THR A 20 -1.672 -0.255 5.284 1.00 0.00 H new ATOM 0 HB THR A 20 -2.626 2.012 5.847 1.00 0.00 H new ATOM 0 HG1 THR A 20 -0.032 2.804 4.895 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.124 2.382 7.772 1.00 0.00 H new ATOM 0 HG22 THR A 20 -1.467 0.653 7.525 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.097 1.332 7.013 1.00 0.00 H new ATOM 260 N CYS A 21 -3.399 0.320 3.528 1.00 0.00 N ATOM 261 CA CYS A 21 -4.261 0.454 2.375 1.00 0.00 C ATOM 262 C CYS A 21 -4.767 1.883 2.227 1.00 0.00 C ATOM 263 O CYS A 21 -5.408 2.437 3.119 1.00 0.00 O ATOM 264 CB CYS A 21 -5.441 -0.513 2.452 1.00 0.00 C ATOM 265 SG CYS A 21 -6.487 -0.517 0.957 1.00 0.00 S ATOM 0 H CYS A 21 -3.796 -0.210 4.304 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.666 0.205 1.496 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.062 -1.521 2.622 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.056 -0.254 3.314 1.00 0.00 H new ATOM 270 N SER A 22 -4.486 2.447 1.075 1.00 0.00 N ATOM 271 CA SER A 22 -4.904 3.780 0.714 1.00 0.00 C ATOM 272 C SER A 22 -5.430 3.697 -0.704 1.00 0.00 C ATOM 273 O SER A 22 -4.764 4.126 -1.648 1.00 0.00 O ATOM 274 CB SER A 22 -3.738 4.768 0.809 1.00 0.00 C ATOM 275 OG SER A 22 -3.262 4.872 2.144 1.00 0.00 O ATOM 0 H SER A 22 -3.947 1.979 0.346 1.00 0.00 H new ATOM 0 HA SER A 22 -5.673 4.144 1.395 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.928 4.443 0.155 1.00 0.00 H new ATOM 0 HB3 SER A 22 -4.059 5.748 0.457 1.00 0.00 H new ATOM 0 HG SER A 22 -2.558 4.207 2.293 1.00 0.00 H new ATOM 281 N TRP A 23 -6.598 3.056 -0.818 1.00 0.00 N ATOM 282 CA TRP A 23 -7.268 2.788 -2.090 1.00 0.00 C ATOM 283 C TRP A 23 -6.931 3.804 -3.174 1.00 0.00 C ATOM 284 O TRP A 23 -7.109 5.011 -3.004 1.00 0.00 O ATOM 285 CB TRP A 23 -8.784 2.735 -1.895 1.00 0.00 C ATOM 286 CG TRP A 23 -9.509 2.167 -3.079 1.00 0.00 C ATOM 287 CD1 TRP A 23 -9.499 0.868 -3.499 1.00 0.00 C ATOM 288 CD2 TRP A 23 -10.328 2.883 -4.011 1.00 0.00 C ATOM 289 NE1 TRP A 23 -10.270 0.730 -4.626 1.00 0.00 N ATOM 290 CE2 TRP A 23 -10.789 1.952 -4.961 1.00 0.00 C ATOM 291 CE3 TRP A 23 -10.719 4.220 -4.132 1.00 0.00 C ATOM 292 CZ2 TRP A 23 -11.622 2.317 -6.017 1.00 0.00 C ATOM 293 CZ3 TRP A 23 -11.545 4.580 -5.180 1.00 0.00 C ATOM 294 CH2 TRP A 23 -11.990 3.631 -6.109 1.00 0.00 C ATOM 0 H TRP A 23 -7.112 2.703 -0.011 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.898 1.820 -2.429 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -9.010 2.133 -1.015 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -9.155 3.741 -1.698 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.962 0.066 -3.015 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.430 -0.141 -5.132 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.382 4.958 -3.419 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -11.965 1.588 -6.737 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.852 5.610 -5.284 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -12.637 3.943 -6.915 1.00 0.00 H new ATOM 305 N PRO A 24 -6.422 3.304 -4.304 1.00 0.00 N ATOM 306 CA PRO A 24 -6.206 1.884 -4.523 1.00 0.00 C ATOM 307 C PRO A 24 -4.739 1.447 -4.391 1.00 0.00 C ATOM 308 O PRO A 24 -4.315 0.518 -5.073 1.00 0.00 O ATOM 309 CB PRO A 24 -6.657 1.757 -5.978 1.00 0.00 C ATOM 310 CG PRO A 24 -6.339 3.090 -6.609 1.00 0.00 C ATOM 311 CD PRO A 24 -6.033 4.062 -5.487 1.00 0.00 C ATOM 0 HA PRO A 24 -6.727 1.263 -3.794 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -6.132 0.947 -6.484 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.722 1.535 -6.042 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -5.487 3.002 -7.283 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.181 3.444 -7.204 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.979 4.338 -5.464 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.603 4.986 -5.583 1.00 0.00 H new ATOM 319 N ILE A 25 -3.958 2.109 -3.540 1.00 0.00 N ATOM 320 CA ILE A 25 -2.539 1.756 -3.395 1.00 0.00 C ATOM 321 C ILE A 25 -2.119 1.559 -1.940 1.00 0.00 C ATOM 322 O ILE A 25 -2.747 2.073 -1.018 1.00 0.00 O ATOM 323 CB ILE A 25 -1.625 2.847 -3.998 1.00 0.00 C ATOM 324 CG1 ILE A 25 -1.655 4.106 -3.117 1.00 0.00 C ATOM 325 CG2 ILE A 25 -2.038 3.169 -5.430 1.00 0.00 C ATOM 326 CD1 ILE A 25 -0.972 5.308 -3.734 1.00 0.00 C ATOM 0 H ILE A 25 -4.271 2.879 -2.949 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.424 0.813 -3.930 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.602 2.471 -4.026 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -2.693 4.362 -2.902 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -1.178 3.880 -2.163 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.381 3.939 -5.834 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.962 2.270 -6.042 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.067 3.528 -5.440 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.037 6.154 -3.050 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.076 5.074 -3.923 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.462 5.562 -4.674 1.00 0.00 H new ATOM 338 N CYS A 26 -1.025 0.833 -1.752 1.00 0.00 N ATOM 339 CA CYS A 26 -0.479 0.599 -0.424 1.00 0.00 C ATOM 340 C CYS A 26 0.520 1.707 -0.086 1.00 0.00 C ATOM 341 O CYS A 26 1.326 2.105 -0.930 1.00 0.00 O ATOM 342 CB CYS A 26 0.184 -0.775 -0.349 1.00 0.00 C ATOM 343 SG CYS A 26 -0.973 -2.158 -0.610 1.00 0.00 S ATOM 0 H CYS A 26 -0.497 0.395 -2.507 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.288 0.615 0.306 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.976 -0.828 -1.096 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.658 -0.888 0.626 1.00 0.00 H new ATOM 348 N LYS A 27 0.433 2.228 1.128 1.00 0.00 N ATOM 349 CA LYS A 27 1.292 3.322 1.567 1.00 0.00 C ATOM 350 C LYS A 27 2.046 2.968 2.849 1.00 0.00 C ATOM 351 O LYS A 27 1.436 2.753 3.895 1.00 0.00 O ATOM 352 CB LYS A 27 0.406 4.544 1.804 1.00 0.00 C ATOM 353 CG LYS A 27 1.140 5.793 2.252 1.00 0.00 C ATOM 354 CD LYS A 27 0.158 6.838 2.759 1.00 0.00 C ATOM 355 CE LYS A 27 -0.882 7.183 1.706 1.00 0.00 C ATOM 356 NZ LYS A 27 -2.217 7.438 2.311 1.00 0.00 N ATOM 0 H LYS A 27 -0.230 1.909 1.834 1.00 0.00 H new ATOM 0 HA LYS A 27 2.040 3.523 0.800 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.132 4.768 0.883 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.342 4.291 2.556 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.850 5.541 3.040 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.716 6.200 1.421 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.339 6.467 3.655 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.700 7.739 3.045 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.560 8.065 1.152 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.958 6.366 0.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.789 8.013 1.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.698 6.532 2.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.099 7.947 3.210 1.00 0.00 H new ATOM 370 N ARG A 28 3.369 2.936 2.771 1.00 0.00 N ATOM 371 CA ARG A 28 4.200 2.635 3.929 1.00 0.00 C ATOM 372 C ARG A 28 4.917 3.885 4.406 1.00 0.00 C ATOM 373 O ARG A 28 5.489 4.621 3.606 1.00 0.00 O ATOM 374 CB ARG A 28 5.226 1.547 3.612 1.00 0.00 C ATOM 375 CG ARG A 28 6.126 1.865 2.429 1.00 0.00 C ATOM 376 CD ARG A 28 7.148 0.767 2.195 1.00 0.00 C ATOM 377 NE ARG A 28 8.007 0.559 3.361 1.00 0.00 N ATOM 378 CZ ARG A 28 9.018 -0.307 3.398 1.00 0.00 C ATOM 379 NH1 ARG A 28 9.307 -1.041 2.327 1.00 0.00 N ATOM 380 NH2 ARG A 28 9.742 -0.434 4.506 1.00 0.00 N ATOM 0 H ARG A 28 3.892 3.116 1.914 1.00 0.00 H new ATOM 0 HA ARG A 28 3.543 2.270 4.718 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.847 1.381 4.492 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.699 0.614 3.413 1.00 0.00 H new ATOM 0 HG2 ARG A 28 5.519 1.995 1.533 1.00 0.00 H new ATOM 0 HG3 ARG A 28 6.640 2.810 2.605 1.00 0.00 H new ATOM 0 HD2 ARG A 28 6.632 -0.163 1.954 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.763 1.023 1.332 1.00 0.00 H new ATOM 0 HE ARG A 28 7.820 1.112 4.198 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.754 -0.941 1.476 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.082 -1.704 2.357 1.00 0.00 H new ATOM 0 HH21 ARG A 28 9.523 0.131 5.326 1.00 0.00 H new ATOM 0 HH22 ARG A 28 10.517 -1.097 4.536 1.00 0.00 H new ATOM 394 N ASN A 29 4.878 4.112 5.711 1.00 0.00 N ATOM 395 CA ASN A 29 5.525 5.275 6.328 1.00 0.00 C ATOM 396 C ASN A 29 5.054 6.574 5.677 1.00 0.00 C ATOM 397 O ASN A 29 5.807 7.539 5.574 1.00 0.00 O ATOM 398 CB ASN A 29 7.056 5.171 6.228 1.00 0.00 C ATOM 399 CG ASN A 29 7.624 3.974 6.969 1.00 0.00 C ATOM 400 OD1 ASN A 29 7.378 2.821 6.605 1.00 0.00 O ATOM 401 ND2 ASN A 29 8.392 4.237 8.017 1.00 0.00 N ATOM 0 H ASN A 29 4.401 3.502 6.375 1.00 0.00 H new ATOM 0 HA ASN A 29 5.241 5.287 7.380 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.342 5.109 5.178 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.502 6.082 6.627 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.802 3.473 8.553 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.572 5.204 8.287 1.00 0.00 H new TER 408 ASN A 29