USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 221 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 10 LYS NZ :NH3+ -152:sc= 0.0601 (180deg=-2.21!) USER MOD Set 1.2: A 11 ASN : amide:sc= 0.217 K(o=0.28,f=-15!) USER MOD Single : A 3 LYS NZ :NH3+ -173:sc= 1.27 (180deg=0.91) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.157 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -6.69! C(o=-6.7!,f=-13!) USER MOD Single : A 27 MET CE :methyl -107:sc= -0.502 (180deg=-3.33) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -8.788 0.164 -5.155 1.00 0.00 N ATOM 11 CA CYS A 2 -7.516 0.256 -4.369 1.00 0.00 C ATOM 12 C CYS A 2 -6.572 1.262 -5.033 1.00 0.00 C ATOM 13 O CYS A 2 -6.843 1.754 -6.115 1.00 0.00 O ATOM 14 CB CYS A 2 -6.911 -1.154 -4.394 1.00 0.00 C ATOM 15 SG CYS A 2 -6.739 -1.732 -6.105 1.00 0.00 S ATOM 0 HA CYS A 2 -7.686 0.595 -3.347 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.937 -1.148 -3.905 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.546 -1.840 -3.833 1.00 0.00 H new ATOM 20 N LYS A 3 -5.467 1.571 -4.409 1.00 0.00 N ATOM 21 CA LYS A 3 -4.512 2.542 -5.029 1.00 0.00 C ATOM 22 C LYS A 3 -3.176 1.848 -5.311 1.00 0.00 C ATOM 23 O LYS A 3 -2.939 0.740 -4.865 1.00 0.00 O ATOM 24 CB LYS A 3 -4.323 3.675 -4.013 1.00 0.00 C ATOM 25 CG LYS A 3 -5.681 4.175 -3.499 1.00 0.00 C ATOM 26 CD LYS A 3 -5.500 4.857 -2.135 1.00 0.00 C ATOM 27 CE LYS A 3 -6.649 5.848 -1.890 1.00 0.00 C ATOM 28 NZ LYS A 3 -7.623 5.114 -1.031 1.00 0.00 N ATOM 0 H LYS A 3 -5.183 1.198 -3.503 1.00 0.00 H new ATOM 0 HA LYS A 3 -4.891 2.927 -5.976 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.719 3.323 -3.177 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.778 4.498 -4.476 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.115 4.876 -4.212 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.376 3.340 -3.410 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.479 4.108 -1.344 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.544 5.380 -2.104 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -6.291 6.751 -1.396 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.108 6.159 -2.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -8.486 5.683 -0.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.862 4.205 -1.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -7.200 4.941 -0.097 1.00 0.00 H new ATOM 42 N LEU A 4 -2.309 2.494 -6.047 1.00 0.00 N ATOM 43 CA LEU A 4 -0.984 1.888 -6.371 1.00 0.00 C ATOM 44 C LEU A 4 0.007 2.148 -5.221 1.00 0.00 C ATOM 45 O LEU A 4 -0.341 2.005 -4.061 1.00 0.00 O ATOM 46 CB LEU A 4 -0.536 2.577 -7.673 1.00 0.00 C ATOM 47 CG LEU A 4 -1.321 2.030 -8.871 1.00 0.00 C ATOM 48 CD1 LEU A 4 -1.259 0.505 -8.881 1.00 0.00 C ATOM 49 CD2 LEU A 4 -2.780 2.474 -8.786 1.00 0.00 C ATOM 0 H LEU A 4 -2.464 3.422 -6.440 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.033 0.806 -6.496 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -0.688 3.653 -7.592 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.531 2.417 -7.827 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.877 2.418 -9.788 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.819 0.124 -9.735 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -0.220 0.184 -8.955 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.694 0.117 -7.960 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.330 2.081 -9.641 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.222 2.095 -7.865 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.830 3.563 -8.792 1.00 0.00 H new ATOM 61 N THR A 5 1.230 2.512 -5.518 1.00 0.00 N ATOM 62 CA THR A 5 2.229 2.753 -4.438 1.00 0.00 C ATOM 63 C THR A 5 2.148 4.206 -3.927 1.00 0.00 C ATOM 64 O THR A 5 1.675 4.465 -2.835 1.00 0.00 O ATOM 65 CB THR A 5 3.600 2.465 -5.089 1.00 0.00 C ATOM 66 OG1 THR A 5 3.424 1.977 -6.418 1.00 0.00 O ATOM 67 CG2 THR A 5 4.360 1.422 -4.267 1.00 0.00 C ATOM 0 H THR A 5 1.578 2.652 -6.466 1.00 0.00 H new ATOM 0 HA THR A 5 2.053 2.119 -3.569 1.00 0.00 H new ATOM 0 HB THR A 5 4.170 3.393 -5.119 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.300 1.800 -6.820 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.325 1.225 -4.733 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.515 1.798 -3.256 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.782 0.499 -4.226 1.00 0.00 H new ATOM 75 N PHE A 6 2.606 5.158 -4.699 1.00 0.00 N ATOM 76 CA PHE A 6 2.572 6.588 -4.246 1.00 0.00 C ATOM 77 C PHE A 6 1.149 7.166 -4.242 1.00 0.00 C ATOM 78 O PHE A 6 0.953 8.339 -4.492 1.00 0.00 O ATOM 79 CB PHE A 6 3.461 7.344 -5.240 1.00 0.00 C ATOM 80 CG PHE A 6 4.739 7.775 -4.551 1.00 0.00 C ATOM 81 CD1 PHE A 6 5.442 6.870 -3.738 1.00 0.00 C ATOM 82 CD2 PHE A 6 5.222 9.077 -4.716 1.00 0.00 C ATOM 83 CE1 PHE A 6 6.627 7.269 -3.104 1.00 0.00 C ATOM 84 CE2 PHE A 6 6.408 9.474 -4.082 1.00 0.00 C ATOM 85 CZ PHE A 6 7.108 8.571 -3.272 1.00 0.00 C ATOM 0 H PHE A 6 3.004 5.010 -5.626 1.00 0.00 H new ATOM 0 HA PHE A 6 2.923 6.679 -3.218 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.693 6.707 -6.094 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.932 8.215 -5.627 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.069 5.866 -3.601 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.680 9.778 -5.333 1.00 0.00 H new ATOM 0 HE1 PHE A 6 7.169 6.570 -2.485 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.782 10.478 -4.219 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.017 8.880 -2.778 1.00 0.00 H new ATOM 95 N TRP A 7 0.153 6.378 -3.921 1.00 0.00 N ATOM 96 CA TRP A 7 -1.229 6.923 -3.870 1.00 0.00 C ATOM 97 C TRP A 7 -1.609 7.141 -2.410 1.00 0.00 C ATOM 98 O TRP A 7 -1.558 6.216 -1.621 1.00 0.00 O ATOM 99 CB TRP A 7 -2.117 5.851 -4.498 1.00 0.00 C ATOM 100 CG TRP A 7 -1.900 5.809 -5.978 1.00 0.00 C ATOM 101 CD1 TRP A 7 -0.695 5.768 -6.594 1.00 0.00 C ATOM 102 CD2 TRP A 7 -2.898 5.805 -7.038 1.00 0.00 C ATOM 103 NE1 TRP A 7 -0.892 5.757 -7.959 1.00 0.00 N ATOM 104 CE2 TRP A 7 -2.232 5.768 -8.285 1.00 0.00 C ATOM 105 CE3 TRP A 7 -4.301 5.823 -7.034 1.00 0.00 C ATOM 106 CZ2 TRP A 7 -2.938 5.755 -9.489 1.00 0.00 C ATOM 107 CZ3 TRP A 7 -5.013 5.810 -8.245 1.00 0.00 C ATOM 108 CH2 TRP A 7 -4.333 5.776 -9.470 1.00 0.00 C ATOM 0 H TRP A 7 0.241 5.387 -3.694 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.331 7.873 -4.396 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.891 4.878 -4.061 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.164 6.062 -4.282 1.00 0.00 H new ATOM 0 HD1 TRP A 7 0.264 5.747 -6.098 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -0.137 5.742 -8.645 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.836 5.847 -6.096 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -2.408 5.729 -10.430 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.093 5.826 -8.232 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -4.887 5.766 -10.397 1.00 0.00 H new ATOM 119 N LYS A 8 -1.963 8.348 -2.034 1.00 0.00 N ATOM 120 CA LYS A 8 -2.332 8.626 -0.605 1.00 0.00 C ATOM 121 C LYS A 8 -3.271 7.530 -0.078 1.00 0.00 C ATOM 122 O LYS A 8 -4.454 7.517 -0.371 1.00 0.00 O ATOM 123 CB LYS A 8 -3.039 9.986 -0.617 1.00 0.00 C ATOM 124 CG LYS A 8 -2.113 11.056 -0.026 1.00 0.00 C ATOM 125 CD LYS A 8 -1.247 11.664 -1.135 1.00 0.00 C ATOM 126 CE LYS A 8 -0.578 12.948 -0.620 1.00 0.00 C ATOM 127 NZ LYS A 8 -0.864 13.990 -1.650 1.00 0.00 N ATOM 0 H LYS A 8 -2.013 9.155 -2.655 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.458 8.638 0.046 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.315 10.254 -1.637 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.962 9.932 -0.040 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.704 11.836 0.455 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.479 10.616 0.743 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.488 10.948 -1.452 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.860 11.886 -2.009 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.979 13.237 0.352 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.495 12.807 -0.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.435 14.892 -1.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.464 13.694 -2.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.893 14.111 -1.745 1.00 0.00 H new ATOM 141 N CYS A 9 -2.747 6.598 0.673 1.00 0.00 N ATOM 142 CA CYS A 9 -3.606 5.484 1.189 1.00 0.00 C ATOM 143 C CYS A 9 -3.861 5.615 2.697 1.00 0.00 C ATOM 144 O CYS A 9 -3.369 6.515 3.352 1.00 0.00 O ATOM 145 CB CYS A 9 -2.828 4.198 0.890 1.00 0.00 C ATOM 146 SG CYS A 9 -1.147 4.316 1.567 1.00 0.00 S ATOM 0 H CYS A 9 -1.767 6.557 0.952 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.587 5.495 0.714 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.344 3.342 1.324 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.784 4.032 -0.186 1.00 0.00 H new ATOM 151 N LYS A 10 -4.635 4.713 3.243 1.00 0.00 N ATOM 152 CA LYS A 10 -4.946 4.746 4.702 1.00 0.00 C ATOM 153 C LYS A 10 -4.303 3.532 5.391 1.00 0.00 C ATOM 154 O LYS A 10 -3.536 3.670 6.324 1.00 0.00 O ATOM 155 CB LYS A 10 -6.480 4.679 4.749 1.00 0.00 C ATOM 156 CG LYS A 10 -6.964 4.406 6.176 1.00 0.00 C ATOM 157 CD LYS A 10 -8.490 4.529 6.229 1.00 0.00 C ATOM 158 CE LYS A 10 -9.126 3.132 6.160 1.00 0.00 C ATOM 159 NZ LYS A 10 -8.915 2.649 4.760 1.00 0.00 N ATOM 0 H LYS A 10 -5.070 3.945 2.732 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.563 5.628 5.216 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.902 5.618 4.390 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.836 3.894 4.082 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.658 3.408 6.491 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.507 5.113 6.868 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.792 5.031 7.148 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.844 5.141 5.400 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.662 2.457 6.879 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -10.188 3.175 6.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -9.675 1.987 4.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.926 3.459 4.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.997 2.165 4.695 1.00 0.00 H new ATOM 173 N ASN A 11 -4.596 2.342 4.925 1.00 0.00 N ATOM 174 CA ASN A 11 -3.988 1.120 5.542 1.00 0.00 C ATOM 175 C ASN A 11 -3.175 0.357 4.487 1.00 0.00 C ATOM 176 O ASN A 11 -3.205 0.683 3.315 1.00 0.00 O ATOM 177 CB ASN A 11 -5.162 0.284 6.074 1.00 0.00 C ATOM 178 CG ASN A 11 -6.204 0.051 4.982 1.00 0.00 C ATOM 179 OD1 ASN A 11 -6.986 0.930 4.676 1.00 0.00 O ATOM 180 ND2 ASN A 11 -6.264 -1.104 4.390 1.00 0.00 N ATOM 0 H ASN A 11 -5.229 2.164 4.145 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.299 1.362 6.351 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -4.794 -0.674 6.442 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.623 0.794 6.920 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.966 -1.272 3.670 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -5.609 -1.843 4.645 1.00 0.00 H new ATOM 187 N LYS A 12 -2.420 -0.636 4.888 1.00 0.00 N ATOM 188 CA LYS A 12 -1.579 -1.389 3.901 1.00 0.00 C ATOM 189 C LYS A 12 -2.437 -2.233 2.933 1.00 0.00 C ATOM 190 O LYS A 12 -2.108 -2.369 1.773 1.00 0.00 O ATOM 191 CB LYS A 12 -0.647 -2.279 4.750 1.00 0.00 C ATOM 192 CG LYS A 12 -1.435 -3.410 5.433 1.00 0.00 C ATOM 193 CD LYS A 12 -0.459 -4.363 6.139 1.00 0.00 C ATOM 194 CE LYS A 12 -0.124 -5.538 5.209 1.00 0.00 C ATOM 195 NZ LYS A 12 1.082 -6.182 5.805 1.00 0.00 N ATOM 0 H LYS A 12 -2.348 -0.958 5.853 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.017 -0.708 3.263 1.00 0.00 H new ATOM 0 HB2 LYS A 12 0.131 -2.705 4.117 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.147 -1.672 5.505 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.138 -2.993 6.154 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.022 -3.956 4.694 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.452 -3.830 6.412 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.901 -4.733 7.064 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -0.955 -6.241 5.148 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.076 -5.192 4.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.367 -6.994 5.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.860 -5.493 5.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.861 -6.509 6.767 1.00 0.00 H new ATOM 209 N LYS A 13 -3.531 -2.788 3.394 1.00 0.00 N ATOM 210 CA LYS A 13 -4.401 -3.610 2.483 1.00 0.00 C ATOM 211 C LYS A 13 -5.195 -2.703 1.521 1.00 0.00 C ATOM 212 O LYS A 13 -5.916 -3.184 0.672 1.00 0.00 O ATOM 213 CB LYS A 13 -5.350 -4.380 3.408 1.00 0.00 C ATOM 214 CG LYS A 13 -5.983 -5.560 2.646 1.00 0.00 C ATOM 215 CD LYS A 13 -7.057 -6.233 3.518 1.00 0.00 C ATOM 216 CE LYS A 13 -8.365 -6.371 2.721 1.00 0.00 C ATOM 217 NZ LYS A 13 -8.620 -7.840 2.633 1.00 0.00 N ATOM 0 H LYS A 13 -3.862 -2.711 4.356 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.810 -4.282 1.861 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.805 -4.748 4.278 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.130 -3.715 3.778 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.427 -5.207 1.715 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.214 -6.285 2.377 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.712 -7.215 3.842 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.230 -5.643 4.418 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.187 -5.859 3.222 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.270 -5.928 1.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.498 -8.009 2.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.826 -8.302 2.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.714 -8.234 3.591 1.00 0.00 H new ATOM 231 N GLU A 14 -5.073 -1.404 1.646 1.00 0.00 N ATOM 232 CA GLU A 14 -5.818 -0.483 0.740 1.00 0.00 C ATOM 233 C GLU A 14 -5.131 -0.391 -0.640 1.00 0.00 C ATOM 234 O GLU A 14 -5.747 -0.038 -1.632 1.00 0.00 O ATOM 235 CB GLU A 14 -5.776 0.874 1.452 1.00 0.00 C ATOM 236 CG GLU A 14 -6.495 1.908 0.593 1.00 0.00 C ATOM 237 CD GLU A 14 -6.949 3.079 1.454 1.00 0.00 C ATOM 238 OE1 GLU A 14 -7.710 2.858 2.378 1.00 0.00 O ATOM 239 OE2 GLU A 14 -6.522 4.183 1.172 1.00 0.00 O ATOM 0 H GLU A 14 -4.486 -0.942 2.341 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.836 -0.826 0.553 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.252 0.801 2.430 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.743 1.178 1.622 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.831 2.262 -0.195 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.355 1.451 0.104 1.00 0.00 H new ATOM 246 N CYS A 15 -3.866 -0.702 -0.716 1.00 0.00 N ATOM 247 CA CYS A 15 -3.159 -0.620 -2.032 1.00 0.00 C ATOM 248 C CYS A 15 -3.561 -1.815 -2.900 1.00 0.00 C ATOM 249 O CYS A 15 -3.952 -2.850 -2.394 1.00 0.00 O ATOM 250 CB CYS A 15 -1.657 -0.665 -1.722 1.00 0.00 C ATOM 251 SG CYS A 15 -1.308 0.174 -0.148 1.00 0.00 S ATOM 0 H CYS A 15 -3.292 -1.008 0.069 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.416 0.290 -2.574 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.321 -1.701 -1.671 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.099 -0.188 -2.527 1.00 0.00 H new ATOM 256 N CYS A 16 -3.486 -1.677 -4.199 1.00 0.00 N ATOM 257 CA CYS A 16 -3.880 -2.806 -5.100 1.00 0.00 C ATOM 258 C CYS A 16 -2.932 -3.985 -4.909 1.00 0.00 C ATOM 259 O CYS A 16 -1.740 -3.808 -4.740 1.00 0.00 O ATOM 260 CB CYS A 16 -3.779 -2.251 -6.523 1.00 0.00 C ATOM 261 SG CYS A 16 -4.999 -0.930 -6.745 1.00 0.00 S ATOM 0 H CYS A 16 -3.169 -0.833 -4.676 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.885 -3.169 -4.886 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.775 -1.867 -6.705 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.952 -3.046 -7.248 1.00 0.00 H new ATOM 266 N GLY A 17 -3.455 -5.182 -4.918 1.00 0.00 N ATOM 267 CA GLY A 17 -2.592 -6.379 -4.713 1.00 0.00 C ATOM 268 C GLY A 17 -2.076 -6.348 -3.279 1.00 0.00 C ATOM 269 O GLY A 17 -2.729 -6.819 -2.369 1.00 0.00 O ATOM 0 H GLY A 17 -4.445 -5.382 -5.059 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.158 -7.293 -4.895 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.760 -6.374 -5.417 1.00 0.00 H new ATOM 273 N TRP A 18 -0.925 -5.769 -3.070 1.00 0.00 N ATOM 274 CA TRP A 18 -0.358 -5.673 -1.694 1.00 0.00 C ATOM 275 C TRP A 18 0.725 -4.591 -1.643 1.00 0.00 C ATOM 276 O TRP A 18 1.539 -4.463 -2.536 1.00 0.00 O ATOM 277 CB TRP A 18 0.235 -7.048 -1.392 1.00 0.00 C ATOM 278 CG TRP A 18 -0.750 -7.849 -0.606 1.00 0.00 C ATOM 279 CD1 TRP A 18 -1.556 -7.361 0.369 1.00 0.00 C ATOM 280 CD2 TRP A 18 -1.061 -9.260 -0.733 1.00 0.00 C ATOM 281 NE1 TRP A 18 -2.328 -8.398 0.862 1.00 0.00 N ATOM 282 CE2 TRP A 18 -2.059 -9.589 0.214 1.00 0.00 C ATOM 283 CE3 TRP A 18 -0.569 -10.279 -1.565 1.00 0.00 C ATOM 284 CZ2 TRP A 18 -2.556 -10.889 0.329 1.00 0.00 C ATOM 285 CZ3 TRP A 18 -1.064 -11.588 -1.454 1.00 0.00 C ATOM 286 CH2 TRP A 18 -2.055 -11.893 -0.506 1.00 0.00 C ATOM 0 H TRP A 18 -0.347 -5.354 -3.801 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.116 -5.399 -0.960 1.00 0.00 H new ATOM 0 HB2 TRP A 18 0.481 -7.563 -2.321 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.164 -6.941 -0.832 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -1.590 -6.335 0.705 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -3.012 -8.296 1.612 1.00 0.00 H new ATOM 0 HE3 TRP A 18 0.195 -10.054 -2.295 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -3.321 -11.117 1.057 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -0.681 -12.364 -2.100 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -2.430 -12.902 -0.422 1.00 0.00 H new ATOM 297 N ASN A 19 0.732 -3.826 -0.592 1.00 0.00 N ATOM 298 CA ASN A 19 1.741 -2.736 -0.431 1.00 0.00 C ATOM 299 C ASN A 19 1.722 -2.290 1.035 1.00 0.00 C ATOM 300 O ASN A 19 1.042 -2.886 1.854 1.00 0.00 O ATOM 301 CB ASN A 19 1.246 -1.610 -1.343 1.00 0.00 C ATOM 302 CG ASN A 19 2.402 -0.886 -2.048 1.00 0.00 C ATOM 303 OD1 ASN A 19 2.157 -0.107 -2.936 1.00 0.00 O ATOM 304 ND2 ASN A 19 3.646 -1.084 -1.702 1.00 0.00 N ATOM 0 H ASN A 19 0.070 -3.908 0.180 1.00 0.00 H new ATOM 0 HA ASN A 19 2.758 -3.035 -0.686 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.567 -2.021 -2.090 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.675 -0.892 -0.754 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.394 -0.583 -2.181 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.869 -1.740 -0.953 1.00 0.00 H new ATOM 311 N ALA A 20 2.433 -1.254 1.375 1.00 0.00 N ATOM 312 CA ALA A 20 2.419 -0.790 2.790 1.00 0.00 C ATOM 313 C ALA A 20 2.157 0.714 2.858 1.00 0.00 C ATOM 314 O ALA A 20 2.922 1.511 2.344 1.00 0.00 O ATOM 315 CB ALA A 20 3.804 -1.110 3.339 1.00 0.00 C ATOM 0 H ALA A 20 3.019 -0.711 0.741 1.00 0.00 H new ATOM 0 HA ALA A 20 1.632 -1.278 3.365 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.865 -0.794 4.380 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.982 -2.183 3.275 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.558 -0.582 2.755 1.00 0.00 H new ATOM 321 N CYS A 21 1.098 1.104 3.509 1.00 0.00 N ATOM 322 CA CYS A 21 0.794 2.555 3.645 1.00 0.00 C ATOM 323 C CYS A 21 1.690 3.104 4.757 1.00 0.00 C ATOM 324 O CYS A 21 1.345 3.059 5.921 1.00 0.00 O ATOM 325 CB CYS A 21 -0.690 2.616 4.026 1.00 0.00 C ATOM 326 SG CYS A 21 -1.375 4.227 3.573 1.00 0.00 S ATOM 0 H CYS A 21 0.427 0.478 3.955 1.00 0.00 H new ATOM 0 HA CYS A 21 0.975 3.142 2.745 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.238 1.822 3.518 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.807 2.449 5.097 1.00 0.00 H new ATOM 331 N ALA A 22 2.872 3.547 4.411 1.00 0.00 N ATOM 332 CA ALA A 22 3.834 4.024 5.456 1.00 0.00 C ATOM 333 C ALA A 22 4.063 5.536 5.408 1.00 0.00 C ATOM 334 O ALA A 22 3.666 6.257 6.302 1.00 0.00 O ATOM 335 CB ALA A 22 5.131 3.282 5.117 1.00 0.00 C ATOM 0 H ALA A 22 3.214 3.600 3.452 1.00 0.00 H new ATOM 0 HA ALA A 22 3.460 3.828 6.461 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.907 3.563 5.829 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.960 2.207 5.172 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.450 3.548 4.109 1.00 0.00 H new ATOM 341 N LEU A 23 4.725 6.019 4.388 1.00 0.00 N ATOM 342 CA LEU A 23 5.018 7.490 4.302 1.00 0.00 C ATOM 343 C LEU A 23 3.808 8.233 3.715 1.00 0.00 C ATOM 344 O LEU A 23 3.924 8.987 2.771 1.00 0.00 O ATOM 345 CB LEU A 23 6.255 7.647 3.385 1.00 0.00 C ATOM 346 CG LEU A 23 7.101 6.356 3.350 1.00 0.00 C ATOM 347 CD1 LEU A 23 6.875 5.632 2.022 1.00 0.00 C ATOM 348 CD2 LEU A 23 8.588 6.690 3.474 1.00 0.00 C ATOM 0 H LEU A 23 5.077 5.462 3.609 1.00 0.00 H new ATOM 0 HA LEU A 23 5.215 7.913 5.287 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.931 7.898 2.375 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.868 8.476 3.739 1.00 0.00 H new ATOM 0 HG LEU A 23 6.799 5.722 4.184 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.473 4.721 1.998 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.820 5.377 1.922 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.171 6.282 1.198 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.171 5.769 3.448 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.887 7.333 2.646 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.768 7.206 4.417 1.00 0.00 H new ATOM 360 N GLY A 24 2.639 8.011 4.264 1.00 0.00 N ATOM 361 CA GLY A 24 1.416 8.684 3.733 1.00 0.00 C ATOM 362 C GLY A 24 1.019 8.052 2.388 1.00 0.00 C ATOM 363 O GLY A 24 0.153 8.550 1.691 1.00 0.00 O ATOM 0 H GLY A 24 2.480 7.391 5.058 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.598 8.588 4.447 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.603 9.750 3.604 1.00 0.00 H new ATOM 367 N ILE A 25 1.650 6.961 2.009 1.00 0.00 N ATOM 368 CA ILE A 25 1.319 6.299 0.711 1.00 0.00 C ATOM 369 C ILE A 25 1.706 4.824 0.774 1.00 0.00 C ATOM 370 O ILE A 25 2.272 4.366 1.752 1.00 0.00 O ATOM 371 CB ILE A 25 2.156 6.989 -0.389 1.00 0.00 C ATOM 372 CG1 ILE A 25 3.145 8.003 0.199 1.00 0.00 C ATOM 373 CG2 ILE A 25 1.229 7.706 -1.354 1.00 0.00 C ATOM 374 CD1 ILE A 25 3.898 8.690 -0.934 1.00 0.00 C ATOM 0 H ILE A 25 2.383 6.502 2.549 1.00 0.00 H new ATOM 0 HA ILE A 25 0.252 6.380 0.503 1.00 0.00 H new ATOM 0 HB ILE A 25 2.726 6.217 -0.906 1.00 0.00 H new ATOM 0 HG12 ILE A 25 2.612 8.742 0.797 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.847 7.500 0.864 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.819 8.193 -2.131 1.00 0.00 H new ATOM 0 HG22 ILE A 25 0.552 6.985 -1.811 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.650 8.455 -0.814 1.00 0.00 H new ATOM 0 HD11 ILE A 25 4.602 9.411 -0.518 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.442 7.945 -1.514 1.00 0.00 H new ATOM 0 HD13 ILE A 25 3.189 9.206 -1.581 1.00 0.00 H new ATOM 386 N CYS A 26 1.442 4.096 -0.272 1.00 0.00 N ATOM 387 CA CYS A 26 1.819 2.654 -0.301 1.00 0.00 C ATOM 388 C CYS A 26 3.256 2.546 -0.816 1.00 0.00 C ATOM 389 O CYS A 26 3.520 2.863 -1.952 1.00 0.00 O ATOM 390 CB CYS A 26 0.844 2.001 -1.294 1.00 0.00 C ATOM 391 SG CYS A 26 -0.853 2.078 -0.654 1.00 0.00 S ATOM 0 H CYS A 26 0.979 4.438 -1.114 1.00 0.00 H new ATOM 0 HA CYS A 26 1.766 2.175 0.677 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.900 2.509 -2.257 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.129 0.963 -1.464 1.00 0.00 H new ATOM 396 N MET A 27 4.200 2.129 -0.011 1.00 0.00 N ATOM 397 CA MET A 27 5.603 2.050 -0.531 1.00 0.00 C ATOM 398 C MET A 27 6.413 0.896 0.103 1.00 0.00 C ATOM 399 O MET A 27 6.621 -0.111 -0.541 1.00 0.00 O ATOM 400 CB MET A 27 6.219 3.418 -0.212 1.00 0.00 C ATOM 401 CG MET A 27 6.219 4.295 -1.466 1.00 0.00 C ATOM 402 SD MET A 27 7.753 4.017 -2.388 1.00 0.00 S ATOM 403 CE MET A 27 7.001 3.709 -4.008 1.00 0.00 C ATOM 0 H MET A 27 4.069 1.846 0.960 1.00 0.00 H new ATOM 0 HA MET A 27 5.615 1.831 -1.599 1.00 0.00 H new ATOM 0 HB2 MET A 27 5.653 3.905 0.583 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.238 3.291 0.154 1.00 0.00 H new ATOM 0 HG2 MET A 27 5.358 4.058 -2.090 1.00 0.00 H new ATOM 0 HG3 MET A 27 6.132 5.346 -1.189 1.00 0.00 H new ATOM 0 HE1 MET A 27 7.073 2.648 -4.247 1.00 0.00 H new ATOM 0 HE2 MET A 27 5.952 4.006 -3.985 1.00 0.00 H new ATOM 0 HE3 MET A 27 7.525 4.288 -4.768 1.00 0.00 H new ATOM 413 N PRO A 28 6.871 1.077 1.328 1.00 0.00 N ATOM 414 CA PRO A 28 7.698 0.031 1.998 1.00 0.00 C ATOM 415 C PRO A 28 6.846 -1.194 2.356 1.00 0.00 C ATOM 416 O PRO A 28 6.536 -1.425 3.511 1.00 0.00 O ATOM 417 CB PRO A 28 8.213 0.741 3.257 1.00 0.00 C ATOM 418 CG PRO A 28 7.208 1.807 3.529 1.00 0.00 C ATOM 419 CD PRO A 28 6.661 2.238 2.196 1.00 0.00 C ATOM 0 HA PRO A 28 8.503 -0.349 1.369 1.00 0.00 H new ATOM 0 HB2 PRO A 28 8.294 0.050 4.096 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.205 1.164 3.095 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.411 1.432 4.171 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.667 2.648 4.049 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.605 2.498 2.264 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.182 3.117 1.817 1.00 0.00 H new ATOM 427 N ARG A 29 6.464 -1.964 1.368 1.00 0.00 N ATOM 428 CA ARG A 29 5.622 -3.184 1.613 1.00 0.00 C ATOM 429 C ARG A 29 6.280 -4.096 2.660 1.00 0.00 C ATOM 430 O ARG A 29 5.574 -4.555 3.540 1.00 0.00 O ATOM 431 CB ARG A 29 5.550 -3.902 0.257 1.00 0.00 C ATOM 432 CG ARG A 29 4.349 -4.851 0.237 1.00 0.00 C ATOM 433 CD ARG A 29 4.757 -6.200 0.845 1.00 0.00 C ATOM 434 NE ARG A 29 4.967 -7.118 -0.319 1.00 0.00 N ATOM 435 CZ ARG A 29 5.254 -8.387 -0.127 1.00 0.00 C ATOM 436 NH1 ARG A 29 5.375 -8.861 1.086 1.00 0.00 N ATOM 437 NH2 ARG A 29 5.418 -9.176 -1.154 1.00 0.00 N ATOM 438 OXT ARG A 29 7.475 -4.322 2.565 1.00 0.00 O ATOM 0 H ARG A 29 6.701 -1.800 0.389 1.00 0.00 H new ATOM 0 HA ARG A 29 4.635 -2.923 1.995 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.462 -3.172 -0.547 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.470 -4.460 0.081 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.522 -4.420 0.801 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.999 -4.991 -0.786 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.667 -6.104 1.438 1.00 0.00 H new ATOM 0 HD3 ARG A 29 3.982 -6.581 1.510 1.00 0.00 H new ATOM 0 HE ARG A 29 4.887 -6.756 -1.269 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.247 -8.246 1.889 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.598 -9.846 1.229 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.323 -8.808 -2.100 1.00 0.00 H new ATOM 0 HH22 ARG A 29 5.641 -10.161 -1.010 1.00 0.00 H new