USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 270 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 Single : A 1 GLY N :NH3+ -126:sc= 0.822 (180deg=-0.0593) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -1.95 X(o=-2,f=-1.9) USER MOD Single : A 16 HIS : no HD1:sc= -1.65 K(o=-1.6,f=-2.6!) USER MOD Single : A 17 ASN : amide:sc= -0.218 K(o=-0.22,f=-2.4!) USER MOD Single : A 18 HIS : no HD1:sc= -0.424 K(o=-0.42,f=-1.3) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0562) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -160:sc= -0.0233 (180deg=-0.153) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -117:sc= -0.232 (180deg=-1.21) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 TYR OH : rot 84:sc= 0.195 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.844 -0.395 -6.339 1.00 0.00 N ATOM 2 CA GLY A 1 5.202 0.663 -5.355 1.00 0.00 C ATOM 3 C GLY A 1 3.983 1.294 -4.711 1.00 0.00 C ATOM 4 O GLY A 1 3.445 0.766 -3.738 1.00 0.00 O ATOM 0 H1 GLY A 1 5.343 -1.276 -6.099 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.818 -0.560 -6.313 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.122 -0.090 -7.294 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.837 0.234 -4.580 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.786 1.436 -5.854 1.00 0.00 H new ATOM 10 N PHE A 2 3.548 2.425 -5.255 1.00 0.00 N ATOM 11 CA PHE A 2 2.386 3.129 -4.727 1.00 0.00 C ATOM 12 C PHE A 2 2.606 3.530 -3.271 1.00 0.00 C ATOM 13 O PHE A 2 1.664 3.589 -2.483 1.00 0.00 O ATOM 14 CB PHE A 2 1.137 2.253 -4.843 1.00 0.00 C ATOM 15 CG PHE A 2 0.564 2.206 -6.231 1.00 0.00 C ATOM 16 CD1 PHE A 2 -0.139 3.285 -6.740 1.00 0.00 C ATOM 17 CD2 PHE A 2 0.731 1.083 -7.025 1.00 0.00 C ATOM 18 CE1 PHE A 2 -0.667 3.245 -8.017 1.00 0.00 C ATOM 19 CE2 PHE A 2 0.205 1.037 -8.302 1.00 0.00 C ATOM 20 CZ PHE A 2 -0.495 2.120 -8.800 1.00 0.00 C ATOM 0 H PHE A 2 3.983 2.874 -6.061 1.00 0.00 H new ATOM 0 HA PHE A 2 2.243 4.035 -5.316 1.00 0.00 H new ATOM 0 HB2 PHE A 2 1.383 1.240 -4.526 1.00 0.00 H new ATOM 0 HB3 PHE A 2 0.376 2.626 -4.157 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -0.276 4.167 -6.133 1.00 0.00 H new ATOM 0 HD2 PHE A 2 1.278 0.234 -6.642 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -1.214 4.093 -8.402 1.00 0.00 H new ATOM 0 HE2 PHE A 2 0.341 0.155 -8.911 1.00 0.00 H new ATOM 0 HZ PHE A 2 -0.906 2.087 -9.798 1.00 0.00 H new ATOM 30 N GLY A 3 3.859 3.805 -2.924 1.00 0.00 N ATOM 31 CA GLY A 3 4.182 4.197 -1.564 1.00 0.00 C ATOM 32 C GLY A 3 5.414 3.491 -1.033 1.00 0.00 C ATOM 33 O GLY A 3 6.189 4.068 -0.272 1.00 0.00 O ATOM 0 H GLY A 3 4.656 3.764 -3.559 1.00 0.00 H new ATOM 0 HA2 GLY A 3 4.341 5.275 -1.528 1.00 0.00 H new ATOM 0 HA3 GLY A 3 3.334 3.978 -0.915 1.00 0.00 H new ATOM 37 N CYS A 4 5.594 2.237 -1.437 1.00 0.00 N ATOM 38 CA CYS A 4 6.741 1.451 -0.996 1.00 0.00 C ATOM 39 C CYS A 4 7.826 1.425 -2.069 1.00 0.00 C ATOM 40 O CYS A 4 7.743 0.664 -3.033 1.00 0.00 O ATOM 41 CB CYS A 4 6.305 0.024 -0.654 1.00 0.00 C ATOM 42 SG CYS A 4 6.739 -0.499 1.037 1.00 0.00 S ATOM 0 H CYS A 4 4.962 1.744 -2.068 1.00 0.00 H new ATOM 0 HA CYS A 4 7.153 1.920 -0.102 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.225 -0.056 -0.782 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.762 -0.665 -1.365 1.00 0.00 H new ATOM 47 N ASN A 5 8.844 2.262 -1.892 1.00 0.00 N ATOM 48 CA ASN A 5 9.946 2.336 -2.844 1.00 0.00 C ATOM 49 C ASN A 5 11.224 1.757 -2.246 1.00 0.00 C ATOM 50 O ASN A 5 11.992 2.464 -1.594 1.00 0.00 O ATOM 51 CB ASN A 5 10.181 3.787 -3.271 1.00 0.00 C ATOM 52 CG ASN A 5 8.899 4.485 -3.676 1.00 0.00 C ATOM 53 OD1 ASN A 5 8.450 5.419 -3.010 1.00 0.00 O ATOM 54 ND2 ASN A 5 8.301 4.035 -4.772 1.00 0.00 N ATOM 0 H ASN A 5 8.928 2.898 -1.099 1.00 0.00 H new ATOM 0 HA ASN A 5 9.677 1.745 -3.719 1.00 0.00 H new ATOM 0 HB2 ASN A 5 10.645 4.334 -2.450 1.00 0.00 H new ATOM 0 HB3 ASN A 5 10.882 3.808 -4.105 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.434 4.466 -5.093 1.00 0.00 H new ATOM 0 HD22 ASN A 5 8.708 3.259 -5.293 1.00 0.00 H new ATOM 61 N GLY A 6 11.445 0.466 -2.473 1.00 0.00 N ATOM 62 CA GLY A 6 12.630 -0.187 -1.949 1.00 0.00 C ATOM 63 C GLY A 6 12.679 -0.175 -0.433 1.00 0.00 C ATOM 64 O GLY A 6 12.121 0.721 0.200 1.00 0.00 O ATOM 0 H GLY A 6 10.824 -0.139 -3.010 1.00 0.00 H new ATOM 0 HA2 GLY A 6 12.659 -1.218 -2.302 1.00 0.00 H new ATOM 0 HA3 GLY A 6 13.518 0.309 -2.342 1.00 0.00 H new ATOM 68 N PRO A 7 13.347 -1.165 0.183 1.00 0.00 N ATOM 69 CA PRO A 7 13.461 -1.253 1.643 1.00 0.00 C ATOM 70 C PRO A 7 13.965 0.045 2.266 1.00 0.00 C ATOM 71 O PRO A 7 13.689 0.335 3.429 1.00 0.00 O ATOM 72 CB PRO A 7 14.477 -2.378 1.854 1.00 0.00 C ATOM 73 CG PRO A 7 14.366 -3.220 0.631 1.00 0.00 C ATOM 74 CD PRO A 7 14.045 -2.275 -0.493 1.00 0.00 C ATOM 0 HA PRO A 7 12.496 -1.438 2.115 1.00 0.00 H new ATOM 0 HB2 PRO A 7 15.486 -1.983 1.973 1.00 0.00 H new ATOM 0 HB3 PRO A 7 14.251 -2.952 2.752 1.00 0.00 H new ATOM 0 HG2 PRO A 7 15.297 -3.754 0.439 1.00 0.00 H new ATOM 0 HG3 PRO A 7 13.585 -3.972 0.744 1.00 0.00 H new ATOM 0 HD2 PRO A 7 14.947 -1.933 -1.000 1.00 0.00 H new ATOM 0 HD3 PRO A 7 13.415 -2.747 -1.247 1.00 0.00 H new ATOM 82 N TRP A 8 14.708 0.821 1.483 1.00 0.00 N ATOM 83 CA TRP A 8 15.251 2.088 1.959 1.00 0.00 C ATOM 84 C TRP A 8 14.142 3.114 2.170 1.00 0.00 C ATOM 85 O TRP A 8 14.216 3.944 3.075 1.00 0.00 O ATOM 86 CB TRP A 8 16.282 2.629 0.967 1.00 0.00 C ATOM 87 CG TRP A 8 15.740 2.804 -0.419 1.00 0.00 C ATOM 88 CD1 TRP A 8 14.885 3.778 -0.848 1.00 0.00 C ATOM 89 CD2 TRP A 8 16.016 1.981 -1.558 1.00 0.00 C ATOM 90 NE1 TRP A 8 14.612 3.611 -2.184 1.00 0.00 N ATOM 91 CE2 TRP A 8 15.295 2.515 -2.643 1.00 0.00 C ATOM 92 CE3 TRP A 8 16.803 0.845 -1.767 1.00 0.00 C ATOM 93 CZ2 TRP A 8 15.338 1.952 -3.916 1.00 0.00 C ATOM 94 CZ3 TRP A 8 16.846 0.286 -3.031 1.00 0.00 C ATOM 95 CH2 TRP A 8 16.117 0.841 -4.092 1.00 0.00 C ATOM 0 H TRP A 8 14.947 0.595 0.518 1.00 0.00 H new ATOM 0 HA TRP A 8 15.738 1.908 2.917 1.00 0.00 H new ATOM 0 HB2 TRP A 8 16.654 3.588 1.328 1.00 0.00 H new ATOM 0 HB3 TRP A 8 17.134 1.950 0.933 1.00 0.00 H new ATOM 0 HD1 TRP A 8 14.482 4.565 -0.228 1.00 0.00 H new ATOM 0 HE1 TRP A 8 14.001 4.206 -2.743 1.00 0.00 H new ATOM 0 HE3 TRP A 8 17.368 0.411 -0.955 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 14.777 2.377 -4.735 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 17.451 -0.592 -3.204 1.00 0.00 H new ATOM 0 HH2 TRP A 8 16.171 0.382 -5.068 1.00 0.00 H new ATOM 106 N ASP A 9 13.115 3.053 1.328 1.00 0.00 N ATOM 107 CA ASP A 9 11.992 3.978 1.424 1.00 0.00 C ATOM 108 C ASP A 9 10.663 3.234 1.352 1.00 0.00 C ATOM 109 O ASP A 9 10.398 2.506 0.395 1.00 0.00 O ATOM 110 CB ASP A 9 12.067 5.021 0.307 1.00 0.00 C ATOM 111 CG ASP A 9 12.882 6.236 0.703 1.00 0.00 C ATOM 112 OD1 ASP A 9 12.730 6.703 1.852 1.00 0.00 O ATOM 113 OD2 ASP A 9 13.671 6.720 -0.135 1.00 0.00 O ATOM 0 H ASP A 9 13.038 2.373 0.572 1.00 0.00 H new ATOM 0 HA ASP A 9 12.052 4.482 2.389 1.00 0.00 H new ATOM 0 HB2 ASP A 9 12.506 4.567 -0.581 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.058 5.335 0.039 1.00 0.00 H new ATOM 118 N GLU A 10 9.829 3.423 2.370 1.00 0.00 N ATOM 119 CA GLU A 10 8.525 2.772 2.422 1.00 0.00 C ATOM 120 C GLU A 10 7.558 3.558 3.301 1.00 0.00 C ATOM 121 O GLU A 10 7.955 4.144 4.309 1.00 0.00 O ATOM 122 CB GLU A 10 8.665 1.342 2.949 1.00 0.00 C ATOM 123 CG GLU A 10 9.525 1.235 4.198 1.00 0.00 C ATOM 124 CD GLU A 10 8.949 0.278 5.223 1.00 0.00 C ATOM 125 OE1 GLU A 10 8.189 -0.629 4.825 1.00 0.00 O ATOM 126 OE2 GLU A 10 9.257 0.435 6.423 1.00 0.00 O ATOM 0 H GLU A 10 10.033 4.022 3.170 1.00 0.00 H new ATOM 0 HA GLU A 10 8.123 2.741 1.409 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.673 0.945 3.166 1.00 0.00 H new ATOM 0 HB3 GLU A 10 9.095 0.716 2.167 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.525 0.903 3.919 1.00 0.00 H new ATOM 0 HG3 GLU A 10 9.631 2.222 4.647 1.00 0.00 H new ATOM 133 N ASP A 11 6.287 3.565 2.914 1.00 0.00 N ATOM 134 CA ASP A 11 5.261 4.278 3.667 1.00 0.00 C ATOM 135 C ASP A 11 4.093 3.355 4.001 1.00 0.00 C ATOM 136 O ASP A 11 3.780 2.436 3.245 1.00 0.00 O ATOM 137 CB ASP A 11 4.762 5.486 2.871 1.00 0.00 C ATOM 138 CG ASP A 11 4.492 6.689 3.754 1.00 0.00 C ATOM 139 OD1 ASP A 11 3.356 6.812 4.258 1.00 0.00 O ATOM 140 OD2 ASP A 11 5.417 7.506 3.942 1.00 0.00 O ATOM 0 H ASP A 11 5.942 3.085 2.083 1.00 0.00 H new ATOM 0 HA ASP A 11 5.704 4.625 4.600 1.00 0.00 H new ATOM 0 HB2 ASP A 11 5.503 5.751 2.117 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.849 5.216 2.340 1.00 0.00 H new ATOM 145 N ASP A 12 3.454 3.604 5.140 1.00 0.00 N ATOM 146 CA ASP A 12 2.323 2.792 5.574 1.00 0.00 C ATOM 147 C ASP A 12 0.999 3.484 5.263 1.00 0.00 C ATOM 148 O ASP A 12 0.062 2.858 4.768 1.00 0.00 O ATOM 149 CB ASP A 12 2.421 2.507 7.074 1.00 0.00 C ATOM 150 CG ASP A 12 2.454 3.775 7.903 1.00 0.00 C ATOM 151 OD1 ASP A 12 3.470 4.501 7.837 1.00 0.00 O ATOM 152 OD2 ASP A 12 1.466 4.044 8.618 1.00 0.00 O ATOM 0 H ASP A 12 3.700 4.361 5.778 1.00 0.00 H new ATOM 0 HA ASP A 12 2.355 1.850 5.026 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.571 1.897 7.381 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.320 1.923 7.272 1.00 0.00 H new ATOM 157 N MET A 13 0.926 4.777 5.560 1.00 0.00 N ATOM 158 CA MET A 13 -0.286 5.552 5.315 1.00 0.00 C ATOM 159 C MET A 13 -0.453 5.854 3.829 1.00 0.00 C ATOM 160 O MET A 13 -1.572 5.889 3.316 1.00 0.00 O ATOM 161 CB MET A 13 -0.254 6.856 6.113 1.00 0.00 C ATOM 162 CG MET A 13 -0.899 6.744 7.485 1.00 0.00 C ATOM 163 SD MET A 13 -2.650 6.327 7.396 1.00 0.00 S ATOM 164 CE MET A 13 -3.360 7.629 8.401 1.00 0.00 C ATOM 0 H MET A 13 1.692 5.311 5.971 1.00 0.00 H new ATOM 0 HA MET A 13 -1.138 4.955 5.641 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.782 7.174 6.232 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.763 7.634 5.544 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.377 5.984 8.067 1.00 0.00 H new ATOM 0 HG3 MET A 13 -0.781 7.688 8.016 1.00 0.00 H new ATOM 0 HE1 MET A 13 -4.442 7.507 8.442 1.00 0.00 H new ATOM 0 HE2 MET A 13 -2.950 7.575 9.409 1.00 0.00 H new ATOM 0 HE3 MET A 13 -3.120 8.598 7.963 1.00 0.00 H new ATOM 174 N GLN A 14 0.663 6.073 3.143 1.00 0.00 N ATOM 175 CA GLN A 14 0.635 6.374 1.715 1.00 0.00 C ATOM 176 C GLN A 14 -0.060 5.262 0.937 1.00 0.00 C ATOM 177 O GLN A 14 -0.744 5.518 -0.054 1.00 0.00 O ATOM 178 CB GLN A 14 2.057 6.574 1.186 1.00 0.00 C ATOM 179 CG GLN A 14 2.171 7.684 0.153 1.00 0.00 C ATOM 180 CD GLN A 14 3.212 7.388 -0.908 1.00 0.00 C ATOM 181 OE1 GLN A 14 2.880 7.065 -2.048 1.00 0.00 O ATOM 182 NE2 GLN A 14 4.483 7.498 -0.536 1.00 0.00 N ATOM 0 H GLN A 14 1.597 6.048 3.551 1.00 0.00 H new ATOM 0 HA GLN A 14 0.071 7.296 1.575 1.00 0.00 H new ATOM 0 HB2 GLN A 14 2.719 6.798 2.023 1.00 0.00 H new ATOM 0 HB3 GLN A 14 2.406 5.641 0.744 1.00 0.00 H new ATOM 0 HG2 GLN A 14 1.202 7.832 -0.325 1.00 0.00 H new ATOM 0 HG3 GLN A 14 2.424 8.618 0.655 1.00 0.00 H new ATOM 0 HE21 GLN A 14 4.713 7.769 0.420 1.00 0.00 H new ATOM 0 HE22 GLN A 14 5.229 7.312 -1.207 1.00 0.00 H new ATOM 191 N CYS A 15 0.117 4.026 1.394 1.00 0.00 N ATOM 192 CA CYS A 15 -0.496 2.874 0.743 1.00 0.00 C ATOM 193 C CYS A 15 -1.882 2.600 1.316 1.00 0.00 C ATOM 194 O CYS A 15 -2.752 2.059 0.633 1.00 0.00 O ATOM 195 CB CYS A 15 0.391 1.637 0.905 1.00 0.00 C ATOM 196 SG CYS A 15 1.578 1.389 -0.456 1.00 0.00 S ATOM 0 H CYS A 15 0.680 3.797 2.213 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.600 3.100 -0.318 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.941 1.718 1.842 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.245 0.755 0.984 1.00 0.00 H new ATOM 201 N HIS A 16 -2.082 2.977 2.576 1.00 0.00 N ATOM 202 CA HIS A 16 -3.362 2.771 3.246 1.00 0.00 C ATOM 203 C HIS A 16 -4.400 3.776 2.755 1.00 0.00 C ATOM 204 O HIS A 16 -5.528 3.408 2.427 1.00 0.00 O ATOM 205 CB HIS A 16 -3.189 2.894 4.761 1.00 0.00 C ATOM 206 CG HIS A 16 -4.465 2.729 5.529 1.00 0.00 C ATOM 207 ND1 HIS A 16 -4.833 1.546 6.133 1.00 0.00 N ATOM 208 CD2 HIS A 16 -5.460 3.609 5.791 1.00 0.00 C ATOM 209 CE1 HIS A 16 -6.000 1.704 6.733 1.00 0.00 C ATOM 210 NE2 HIS A 16 -6.402 2.947 6.541 1.00 0.00 N ATOM 0 H HIS A 16 -1.373 3.427 3.154 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.715 1.768 3.007 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -2.473 2.144 5.098 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -2.761 3.870 4.991 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -5.505 4.639 5.470 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -6.534 0.946 7.286 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -7.271 3.350 6.892 1.00 0.00 H new ATOM 219 N ASN A 17 -4.013 5.047 2.710 1.00 0.00 N ATOM 220 CA ASN A 17 -4.911 6.106 2.263 1.00 0.00 C ATOM 221 C ASN A 17 -5.262 5.940 0.787 1.00 0.00 C ATOM 222 O ASN A 17 -6.413 6.121 0.389 1.00 0.00 O ATOM 223 CB ASN A 17 -4.272 7.476 2.495 1.00 0.00 C ATOM 224 CG ASN A 17 -4.608 8.047 3.859 1.00 0.00 C ATOM 225 OD1 ASN A 17 -5.525 7.577 4.532 1.00 0.00 O ATOM 226 ND2 ASN A 17 -3.865 9.066 4.274 1.00 0.00 N ATOM 0 H ASN A 17 -3.083 5.369 2.978 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.830 6.036 2.845 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.190 7.391 2.396 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.609 8.167 1.722 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.045 9.491 5.184 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.115 9.424 3.683 1.00 0.00 H new ATOM 233 N HIS A 18 -4.263 5.599 -0.020 1.00 0.00 N ATOM 234 CA HIS A 18 -4.467 5.414 -1.452 1.00 0.00 C ATOM 235 C HIS A 18 -5.516 4.339 -1.723 1.00 0.00 C ATOM 236 O HIS A 18 -6.448 4.550 -2.499 1.00 0.00 O ATOM 237 CB HIS A 18 -3.148 5.036 -2.132 1.00 0.00 C ATOM 238 CG HIS A 18 -3.263 4.885 -3.616 1.00 0.00 C ATOM 239 ND1 HIS A 18 -3.891 3.813 -4.217 1.00 0.00 N ATOM 240 CD2 HIS A 18 -2.825 5.676 -4.625 1.00 0.00 C ATOM 241 CE1 HIS A 18 -3.834 3.952 -5.530 1.00 0.00 C ATOM 242 NE2 HIS A 18 -3.194 5.074 -5.803 1.00 0.00 N ATOM 0 H HIS A 18 -3.304 5.445 0.293 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.826 6.357 -1.864 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.402 5.799 -1.909 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -2.784 4.101 -1.707 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -2.286 6.606 -4.522 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -4.242 3.265 -6.256 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -3.004 5.435 -6.738 1.00 0.00 H new ATOM 251 N CYS A 19 -5.357 3.187 -1.080 1.00 0.00 N ATOM 252 CA CYS A 19 -6.292 2.081 -1.254 1.00 0.00 C ATOM 253 C CYS A 19 -7.707 2.492 -0.859 1.00 0.00 C ATOM 254 O CYS A 19 -8.676 2.132 -1.525 1.00 0.00 O ATOM 255 CB CYS A 19 -5.847 0.873 -0.423 1.00 0.00 C ATOM 256 SG CYS A 19 -4.294 0.109 -0.993 1.00 0.00 S ATOM 0 H CYS A 19 -4.591 2.995 -0.435 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.296 1.807 -2.309 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.727 1.184 0.615 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.637 0.122 -0.441 1.00 0.00 H new ATOM 261 N LYS A 20 -7.818 3.246 0.231 1.00 0.00 N ATOM 262 CA LYS A 20 -9.115 3.707 0.717 1.00 0.00 C ATOM 263 C LYS A 20 -9.908 4.399 -0.390 1.00 0.00 C ATOM 264 O LYS A 20 -11.138 4.396 -0.380 1.00 0.00 O ATOM 265 CB LYS A 20 -8.930 4.660 1.901 1.00 0.00 C ATOM 266 CG LYS A 20 -9.121 3.993 3.254 1.00 0.00 C ATOM 267 CD LYS A 20 -9.816 4.919 4.241 1.00 0.00 C ATOM 268 CE LYS A 20 -8.889 5.329 5.375 1.00 0.00 C ATOM 269 NZ LYS A 20 -9.041 6.768 5.723 1.00 0.00 N ATOM 0 H LYS A 20 -7.025 3.551 0.795 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.679 2.833 1.044 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.930 5.092 1.856 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -9.638 5.484 1.808 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.709 3.083 3.132 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.152 3.695 3.654 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -10.169 5.809 3.719 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -10.695 4.421 4.651 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -9.098 4.719 6.254 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.856 5.132 5.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.392 7.008 6.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.817 7.352 4.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.020 6.952 6.021 1.00 0.00 H new ATOM 283 N SER A 21 -9.194 4.991 -1.342 1.00 0.00 N ATOM 284 CA SER A 21 -9.832 5.686 -2.455 1.00 0.00 C ATOM 285 C SER A 21 -10.450 4.701 -3.447 1.00 0.00 C ATOM 286 O SER A 21 -11.191 5.100 -4.346 1.00 0.00 O ATOM 287 CB SER A 21 -8.817 6.578 -3.173 1.00 0.00 C ATOM 288 OG SER A 21 -9.422 7.776 -3.628 1.00 0.00 O ATOM 0 H SER A 21 -8.174 5.004 -1.365 1.00 0.00 H new ATOM 0 HA SER A 21 -10.632 6.304 -2.047 1.00 0.00 H new ATOM 0 HB2 SER A 21 -7.995 6.816 -2.497 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.389 6.039 -4.018 1.00 0.00 H new ATOM 0 HG SER A 21 -8.752 8.329 -4.082 1.00 0.00 H new ATOM 294 N ILE A 22 -10.143 3.416 -3.284 1.00 0.00 N ATOM 295 CA ILE A 22 -10.673 2.388 -4.173 1.00 0.00 C ATOM 296 C ILE A 22 -12.011 1.856 -3.660 1.00 0.00 C ATOM 297 O ILE A 22 -12.383 2.096 -2.512 1.00 0.00 O ATOM 298 CB ILE A 22 -9.678 1.217 -4.337 1.00 0.00 C ATOM 299 CG1 ILE A 22 -8.243 1.740 -4.440 1.00 0.00 C ATOM 300 CG2 ILE A 22 -10.027 0.391 -5.566 1.00 0.00 C ATOM 301 CD1 ILE A 22 -7.195 0.651 -4.358 1.00 0.00 C ATOM 0 H ILE A 22 -9.532 3.064 -2.547 1.00 0.00 H new ATOM 0 HA ILE A 22 -10.826 2.854 -5.147 1.00 0.00 H new ATOM 0 HB ILE A 22 -9.752 0.579 -3.456 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -8.127 2.275 -5.383 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -8.069 2.461 -3.641 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -9.316 -0.429 -5.667 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -11.034 -0.012 -5.459 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -9.981 1.022 -6.454 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.202 1.094 -4.438 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.284 0.131 -3.404 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.342 -0.058 -5.173 1.00 0.00 H new ATOM 313 N LYS A 23 -12.734 1.150 -4.528 1.00 0.00 N ATOM 314 CA LYS A 23 -14.047 0.589 -4.194 1.00 0.00 C ATOM 315 C LYS A 23 -14.094 -0.011 -2.786 1.00 0.00 C ATOM 316 O LYS A 23 -13.859 -1.204 -2.599 1.00 0.00 O ATOM 317 CB LYS A 23 -14.435 -0.478 -5.219 1.00 0.00 C ATOM 318 CG LYS A 23 -15.915 -0.823 -5.206 1.00 0.00 C ATOM 319 CD LYS A 23 -16.453 -1.027 -6.613 1.00 0.00 C ATOM 320 CE LYS A 23 -17.972 -0.975 -6.643 1.00 0.00 C ATOM 321 NZ LYS A 23 -18.482 0.418 -6.510 1.00 0.00 N ATOM 0 H LYS A 23 -12.429 0.950 -5.481 1.00 0.00 H new ATOM 0 HA LYS A 23 -14.760 1.413 -4.219 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -14.160 -0.131 -6.215 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -13.858 -1.382 -5.026 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -16.073 -1.729 -4.620 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -16.471 -0.024 -4.715 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -16.049 -0.259 -7.273 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -16.113 -1.989 -6.997 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -18.332 -1.406 -7.577 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -18.372 -1.587 -5.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -19.507 0.431 -6.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -18.292 0.767 -5.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -18.004 1.030 -7.201 1.00 0.00 H new ATOM 335 N GLY A 24 -14.429 0.827 -1.806 1.00 0.00 N ATOM 336 CA GLY A 24 -14.536 0.381 -0.424 1.00 0.00 C ATOM 337 C GLY A 24 -13.408 -0.535 0.021 1.00 0.00 C ATOM 338 O GLY A 24 -13.610 -1.736 0.195 1.00 0.00 O ATOM 0 H GLY A 24 -14.630 1.817 -1.947 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -14.559 1.254 0.228 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -15.485 -0.139 -0.294 1.00 0.00 H new ATOM 342 N TYR A 25 -12.222 0.034 0.218 1.00 0.00 N ATOM 343 CA TYR A 25 -11.067 -0.740 0.660 1.00 0.00 C ATOM 344 C TYR A 25 -10.786 -0.500 2.140 1.00 0.00 C ATOM 345 O TYR A 25 -11.281 0.462 2.728 1.00 0.00 O ATOM 346 CB TYR A 25 -9.834 -0.380 -0.168 1.00 0.00 C ATOM 347 CG TYR A 25 -9.796 -1.073 -1.509 1.00 0.00 C ATOM 348 CD1 TYR A 25 -10.944 -1.189 -2.276 1.00 0.00 C ATOM 349 CD2 TYR A 25 -8.616 -1.613 -2.002 1.00 0.00 C ATOM 350 CE1 TYR A 25 -10.921 -1.826 -3.502 1.00 0.00 C ATOM 351 CE2 TYR A 25 -8.583 -2.252 -3.226 1.00 0.00 C ATOM 352 CZ TYR A 25 -9.738 -2.356 -3.973 1.00 0.00 C ATOM 353 OH TYR A 25 -9.711 -2.992 -5.193 1.00 0.00 O ATOM 0 H TYR A 25 -12.036 1.027 0.079 1.00 0.00 H new ATOM 0 HA TYR A 25 -11.295 -1.796 0.517 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -9.810 0.699 -0.323 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.938 -0.641 0.394 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -11.872 -0.775 -1.910 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -7.710 -1.532 -1.420 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -11.824 -1.908 -4.088 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -7.658 -2.668 -3.596 1.00 0.00 H new ATOM 0 HH TYR A 25 -8.801 -3.307 -5.378 1.00 0.00 H new ATOM 363 N LYS A 26 -9.989 -1.381 2.737 1.00 0.00 N ATOM 364 CA LYS A 26 -9.642 -1.263 4.149 1.00 0.00 C ATOM 365 C LYS A 26 -8.129 -1.178 4.334 1.00 0.00 C ATOM 366 O LYS A 26 -7.565 -1.817 5.222 1.00 0.00 O ATOM 367 CB LYS A 26 -10.198 -2.455 4.931 1.00 0.00 C ATOM 368 CG LYS A 26 -11.712 -2.437 5.072 1.00 0.00 C ATOM 369 CD LYS A 26 -12.245 -3.776 5.558 1.00 0.00 C ATOM 370 CE LYS A 26 -13.223 -3.604 6.709 1.00 0.00 C ATOM 371 NZ LYS A 26 -12.552 -3.093 7.936 1.00 0.00 N ATOM 0 H LYS A 26 -9.572 -2.184 2.265 1.00 0.00 H new ATOM 0 HA LYS A 26 -10.087 -0.345 4.532 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -9.899 -3.377 4.433 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -9.749 -2.469 5.924 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -12.004 -1.653 5.771 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -12.165 -2.192 4.111 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -12.738 -4.293 4.735 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -11.414 -4.405 5.877 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -14.014 -2.914 6.414 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -13.699 -4.560 6.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -13.141 -3.304 8.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.626 -3.554 8.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -12.420 -2.064 7.857 1.00 0.00 H new ATOM 385 N GLY A 27 -7.479 -0.384 3.490 1.00 0.00 N ATOM 386 CA GLY A 27 -6.039 -0.228 3.578 1.00 0.00 C ATOM 387 C GLY A 27 -5.295 -1.503 3.234 1.00 0.00 C ATOM 388 O GLY A 27 -5.894 -2.474 2.771 1.00 0.00 O ATOM 0 H GLY A 27 -7.924 0.154 2.746 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -5.721 0.567 2.904 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -5.772 0.084 4.588 1.00 0.00 H new ATOM 392 N GLY A 28 -3.984 -1.501 3.458 1.00 0.00 N ATOM 393 CA GLY A 28 -3.181 -2.673 3.163 1.00 0.00 C ATOM 394 C GLY A 28 -1.782 -2.581 3.742 1.00 0.00 C ATOM 395 O GLY A 28 -1.594 -2.086 4.853 1.00 0.00 O ATOM 0 H GLY A 28 -3.465 -0.710 3.838 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.677 -3.558 3.560 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -3.116 -2.802 2.083 1.00 0.00 H new ATOM 399 N TYR A 29 -0.800 -3.061 2.986 1.00 0.00 N ATOM 400 CA TYR A 29 0.589 -3.034 3.429 1.00 0.00 C ATOM 401 C TYR A 29 1.541 -3.190 2.245 1.00 0.00 C ATOM 402 O TYR A 29 1.136 -3.064 1.090 1.00 0.00 O ATOM 403 CB TYR A 29 0.839 -4.137 4.464 1.00 0.00 C ATOM 404 CG TYR A 29 0.969 -5.525 3.871 1.00 0.00 C ATOM 405 CD1 TYR A 29 0.057 -5.991 2.931 1.00 0.00 C ATOM 406 CD2 TYR A 29 2.006 -6.368 4.252 1.00 0.00 C ATOM 407 CE1 TYR A 29 0.174 -7.257 2.390 1.00 0.00 C ATOM 408 CE2 TYR A 29 2.131 -7.635 3.713 1.00 0.00 C ATOM 409 CZ TYR A 29 1.213 -8.074 2.783 1.00 0.00 C ATOM 410 OH TYR A 29 1.334 -9.335 2.246 1.00 0.00 O ATOM 0 H TYR A 29 -0.941 -3.473 2.064 1.00 0.00 H new ATOM 0 HA TYR A 29 0.780 -2.067 3.894 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.749 -3.903 5.016 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.021 -4.137 5.184 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.756 -5.353 2.618 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.726 -6.028 4.981 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.545 -7.605 1.663 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.944 -8.277 4.019 1.00 0.00 H new ATOM 0 HH TYR A 29 2.119 -9.779 2.628 1.00 0.00 H new ATOM 420 N CYS A 30 2.807 -3.468 2.542 1.00 0.00 N ATOM 421 CA CYS A 30 3.814 -3.642 1.502 1.00 0.00 C ATOM 422 C CYS A 30 4.107 -5.122 1.271 1.00 0.00 C ATOM 423 O CYS A 30 4.586 -5.817 2.166 1.00 0.00 O ATOM 424 CB CYS A 30 5.102 -2.910 1.882 1.00 0.00 C ATOM 425 SG CYS A 30 4.967 -1.093 1.830 1.00 0.00 S ATOM 0 H CYS A 30 3.159 -3.577 3.493 1.00 0.00 H new ATOM 0 HA CYS A 30 3.422 -3.218 0.577 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.397 -3.213 2.887 1.00 0.00 H new ATOM 0 HB3 CYS A 30 5.899 -3.224 1.207 1.00 0.00 H new ATOM 430 N ALA A 31 3.817 -5.596 0.063 1.00 0.00 N ATOM 431 CA ALA A 31 4.050 -6.992 -0.286 1.00 0.00 C ATOM 432 C ALA A 31 5.445 -7.185 -0.870 1.00 0.00 C ATOM 433 O ALA A 31 6.024 -6.260 -1.439 1.00 0.00 O ATOM 434 CB ALA A 31 2.993 -7.474 -1.267 1.00 0.00 C ATOM 0 H ALA A 31 3.420 -5.034 -0.690 1.00 0.00 H new ATOM 0 HA ALA A 31 3.981 -7.586 0.625 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.179 -8.518 -1.519 1.00 0.00 H new ATOM 0 HB2 ALA A 31 2.006 -7.381 -0.814 1.00 0.00 H new ATOM 0 HB3 ALA A 31 3.035 -6.869 -2.173 1.00 0.00 H new ATOM 440 N LYS A 32 5.981 -8.393 -0.725 1.00 0.00 N ATOM 441 CA LYS A 32 7.308 -8.707 -1.238 1.00 0.00 C ATOM 442 C LYS A 32 8.360 -7.786 -0.628 1.00 0.00 C ATOM 443 O LYS A 32 9.304 -7.372 -1.300 1.00 0.00 O ATOM 444 CB LYS A 32 7.331 -8.586 -2.763 1.00 0.00 C ATOM 445 CG LYS A 32 6.918 -9.861 -3.481 1.00 0.00 C ATOM 446 CD LYS A 32 6.932 -9.681 -4.990 1.00 0.00 C ATOM 447 CE LYS A 32 8.337 -9.413 -5.505 1.00 0.00 C ATOM 448 NZ LYS A 32 8.624 -7.955 -5.606 1.00 0.00 N ATOM 0 H LYS A 32 5.516 -9.170 -0.256 1.00 0.00 H new ATOM 0 HA LYS A 32 7.544 -9.734 -0.958 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.666 -7.777 -3.065 1.00 0.00 H new ATOM 0 HB3 LYS A 32 8.336 -8.308 -3.082 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.593 -10.671 -3.204 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.919 -10.154 -3.158 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.532 -10.575 -5.468 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.278 -8.853 -5.265 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.063 -9.880 -4.839 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.459 -9.875 -6.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.799 -7.704 -6.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.809 -7.415 -5.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.465 -7.727 -5.038 1.00 0.00 H new ATOM 462 N GLY A 33 8.189 -7.468 0.651 1.00 0.00 N ATOM 463 CA GLY A 33 9.129 -6.596 1.332 1.00 0.00 C ATOM 464 C GLY A 33 8.716 -5.140 1.271 1.00 0.00 C ATOM 465 O GLY A 33 8.131 -4.614 2.218 1.00 0.00 O ATOM 0 H GLY A 33 7.416 -7.799 1.229 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.215 -6.903 2.374 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.116 -6.710 0.884 1.00 0.00 H new ATOM 469 N GLY A 34 9.018 -4.487 0.154 1.00 0.00 N ATOM 470 CA GLY A 34 8.664 -3.089 -0.006 1.00 0.00 C ATOM 471 C GLY A 34 8.614 -2.665 -1.461 1.00 0.00 C ATOM 472 O GLY A 34 8.808 -1.492 -1.780 1.00 0.00 O ATOM 0 H GLY A 34 9.501 -4.901 -0.643 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.693 -2.908 0.455 1.00 0.00 H new ATOM 0 HA3 GLY A 34 9.389 -2.471 0.524 1.00 0.00 H new ATOM 476 N PHE A 35 8.353 -3.621 -2.347 1.00 0.00 N ATOM 477 CA PHE A 35 8.279 -3.340 -3.776 1.00 0.00 C ATOM 478 C PHE A 35 6.829 -3.215 -4.236 1.00 0.00 C ATOM 479 O PHE A 35 6.505 -2.376 -5.076 1.00 0.00 O ATOM 480 CB PHE A 35 8.986 -4.439 -4.570 1.00 0.00 C ATOM 481 CG PHE A 35 10.436 -4.148 -4.837 1.00 0.00 C ATOM 482 CD1 PHE A 35 11.260 -3.681 -3.826 1.00 0.00 C ATOM 483 CD2 PHE A 35 10.973 -4.339 -6.101 1.00 0.00 C ATOM 484 CE1 PHE A 35 12.593 -3.412 -4.069 1.00 0.00 C ATOM 485 CE2 PHE A 35 12.305 -4.071 -6.350 1.00 0.00 C ATOM 486 CZ PHE A 35 13.117 -3.608 -5.333 1.00 0.00 C ATOM 0 H PHE A 35 8.189 -4.597 -2.100 1.00 0.00 H new ATOM 0 HA PHE A 35 8.780 -2.389 -3.959 1.00 0.00 H new ATOM 0 HB2 PHE A 35 8.907 -5.379 -4.024 1.00 0.00 H new ATOM 0 HB3 PHE A 35 8.471 -4.578 -5.520 1.00 0.00 H new ATOM 0 HD1 PHE A 35 10.856 -3.525 -2.837 1.00 0.00 H new ATOM 0 HD2 PHE A 35 10.343 -4.701 -6.900 1.00 0.00 H new ATOM 0 HE1 PHE A 35 13.225 -3.049 -3.272 1.00 0.00 H new ATOM 0 HE2 PHE A 35 12.711 -4.223 -7.339 1.00 0.00 H new ATOM 0 HZ PHE A 35 14.159 -3.400 -5.525 1.00 0.00 H new ATOM 496 N VAL A 36 5.962 -4.058 -3.683 1.00 0.00 N ATOM 497 CA VAL A 36 4.547 -4.043 -4.042 1.00 0.00 C ATOM 498 C VAL A 36 3.680 -3.626 -2.858 1.00 0.00 C ATOM 499 O VAL A 36 4.102 -3.709 -1.705 1.00 0.00 O ATOM 500 CB VAL A 36 4.079 -5.424 -4.542 1.00 0.00 C ATOM 501 CG1 VAL A 36 2.697 -5.326 -5.166 1.00 0.00 C ATOM 502 CG2 VAL A 36 5.079 -6.003 -5.531 1.00 0.00 C ATOM 0 H VAL A 36 6.213 -4.759 -2.986 1.00 0.00 H new ATOM 0 HA VAL A 36 4.435 -3.315 -4.845 1.00 0.00 H new ATOM 0 HB VAL A 36 4.019 -6.097 -3.687 1.00 0.00 H new ATOM 0 HG11 VAL A 36 2.384 -6.311 -5.513 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.988 -4.960 -4.424 1.00 0.00 H new ATOM 0 HG13 VAL A 36 2.727 -4.637 -6.010 1.00 0.00 H new ATOM 0 HG21 VAL A 36 4.731 -6.978 -5.872 1.00 0.00 H new ATOM 0 HG22 VAL A 36 5.176 -5.333 -6.385 1.00 0.00 H new ATOM 0 HG23 VAL A 36 6.049 -6.114 -5.045 1.00 0.00 H new ATOM 512 N CYS A 37 2.464 -3.177 -3.154 1.00 0.00 N ATOM 513 CA CYS A 37 1.531 -2.747 -2.117 1.00 0.00 C ATOM 514 C CYS A 37 0.121 -3.252 -2.414 1.00 0.00 C ATOM 515 O CYS A 37 -0.508 -2.831 -3.384 1.00 0.00 O ATOM 516 CB CYS A 37 1.528 -1.219 -2.006 1.00 0.00 C ATOM 517 SG CYS A 37 2.013 -0.592 -0.365 1.00 0.00 S ATOM 0 H CYS A 37 2.101 -3.101 -4.104 1.00 0.00 H new ATOM 0 HA CYS A 37 1.857 -3.171 -1.168 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.206 -0.810 -2.755 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.530 -0.850 -2.244 1.00 0.00 H new ATOM 522 N LYS A 38 -0.367 -4.159 -1.573 1.00 0.00 N ATOM 523 CA LYS A 38 -1.701 -4.722 -1.747 1.00 0.00 C ATOM 524 C LYS A 38 -2.619 -4.316 -0.599 1.00 0.00 C ATOM 525 O LYS A 38 -2.157 -4.026 0.504 1.00 0.00 O ATOM 526 CB LYS A 38 -1.627 -6.248 -1.838 1.00 0.00 C ATOM 527 CG LYS A 38 -0.479 -6.753 -2.700 1.00 0.00 C ATOM 528 CD LYS A 38 -0.951 -7.782 -3.714 1.00 0.00 C ATOM 529 CE LYS A 38 0.047 -8.919 -3.861 1.00 0.00 C ATOM 530 NZ LYS A 38 -0.631 -10.234 -4.038 1.00 0.00 N ATOM 0 H LYS A 38 0.141 -4.519 -0.765 1.00 0.00 H new ATOM 0 HA LYS A 38 -2.114 -4.328 -2.676 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.524 -6.659 -0.834 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.567 -6.625 -2.242 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.018 -5.914 -3.220 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.288 -7.194 -2.063 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.917 -8.182 -3.405 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -1.100 -7.300 -4.680 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.694 -8.726 -4.717 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.687 -8.956 -2.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.084 -10.983 -4.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -1.229 -10.431 -3.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -1.222 -10.207 -4.893 1.00 0.00 H new ATOM 544 N CYS A 39 -3.921 -4.298 -0.867 1.00 0.00 N ATOM 545 CA CYS A 39 -4.906 -3.927 0.145 1.00 0.00 C ATOM 546 C CYS A 39 -6.017 -4.970 0.225 1.00 0.00 C ATOM 547 O CYS A 39 -5.921 -6.042 -0.372 1.00 0.00 O ATOM 548 CB CYS A 39 -5.508 -2.543 -0.149 1.00 0.00 C ATOM 549 SG CYS A 39 -4.866 -1.725 -1.648 1.00 0.00 S ATOM 0 H CYS A 39 -4.319 -4.536 -1.776 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.392 -3.884 1.105 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.589 -2.647 -0.245 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.324 -1.894 0.707 1.00 0.00 H new ATOM 554 N TYR A 40 -7.073 -4.647 0.966 1.00 0.00 N ATOM 555 CA TYR A 40 -8.204 -5.555 1.123 1.00 0.00 C ATOM 556 C TYR A 40 -9.504 -4.777 1.303 1.00 0.00 C ATOM 557 O TYR A 40 -10.158 -4.477 0.282 1.00 0.00 O ATOM 558 CB TYR A 40 -7.980 -6.481 2.320 1.00 0.00 C ATOM 559 CG TYR A 40 -7.629 -5.749 3.596 1.00 0.00 C ATOM 560 CD1 TYR A 40 -6.385 -5.151 3.756 1.00 0.00 C ATOM 561 CD2 TYR A 40 -8.541 -5.656 4.640 1.00 0.00 C ATOM 562 CE1 TYR A 40 -6.060 -4.482 4.921 1.00 0.00 C ATOM 563 CE2 TYR A 40 -8.223 -4.989 5.808 1.00 0.00 C ATOM 564 CZ TYR A 40 -6.982 -4.404 5.943 1.00 0.00 C ATOM 565 OH TYR A 40 -6.661 -3.739 7.104 1.00 0.00 O ATOM 566 OXT TYR A 40 -9.856 -4.477 2.462 1.00 0.00 O ATOM 0 H TYR A 40 -7.169 -3.764 1.467 1.00 0.00 H new ATOM 0 HA TYR A 40 -8.283 -6.157 0.218 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -8.882 -7.071 2.486 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -7.180 -7.182 2.082 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -5.660 -5.210 2.957 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -9.514 -6.112 4.537 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -5.089 -4.023 5.030 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -8.943 -4.926 6.611 1.00 0.00 H new ATOM 0 HH TYR A 40 -6.823 -2.780 6.987 1.00 0.00 H new TER 576 TYR A 40