USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 393 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 6 THR OG1 : rot 180:sc= 0.15 USER MOD Single : A 7 LYS NZ :NH3+ 147:sc= -0.226 (180deg=-1.4!) USER MOD Single : A 9 ASN : amide:sc= -5.05! C(o=-5!,f=-5.2!) USER MOD Single : A 11 GLN : amide:sc= -0.0488 X(o=-0.049,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.316 USER MOD Single : A 14 LYS NZ :NH3+ -134:sc= -2.69! (180deg=-5!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.599 USER MOD Single : A 24 GLN : amide:sc= -1.72! K(o=-1.7!,f=-0.013) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.264 USER MOD Single : A 34 LYS NZ :NH3+ 158:sc= -1.11 (180deg=-1.78) USER MOD Single : A 43 SER OG : rot 37:sc= 0.944 USER MOD Single : A 51 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 53 ASN : amide:sc= -4.1! K(o=-4.1!,f=-1.7) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 65 N CYS A 5 -7.334 9.799 0.657 1.00 0.00 N ATOM 66 CA CYS A 5 -6.655 9.955 1.977 1.00 0.00 C ATOM 67 C CYS A 5 -5.907 11.291 2.031 1.00 0.00 C ATOM 68 O CYS A 5 -6.153 12.175 1.235 1.00 0.00 O ATOM 69 CB CYS A 5 -5.666 8.808 2.176 1.00 0.00 C ATOM 70 SG CYS A 5 -6.154 7.171 1.568 1.00 0.00 S ATOM 0 HA CYS A 5 -7.404 9.937 2.768 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.730 9.082 1.690 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.459 8.723 3.243 1.00 0.00 H new ATOM 75 N THR A 6 -5.011 11.405 2.966 1.00 0.00 N ATOM 76 CA THR A 6 -4.242 12.677 3.094 1.00 0.00 C ATOM 77 C THR A 6 -2.912 12.594 2.333 1.00 0.00 C ATOM 78 O THR A 6 -2.804 13.049 1.212 1.00 0.00 O ATOM 79 CB THR A 6 -3.964 12.939 4.575 1.00 0.00 C ATOM 80 OG1 THR A 6 -3.882 11.643 5.162 1.00 0.00 O ATOM 81 CG2 THR A 6 -5.150 13.617 5.257 1.00 0.00 C ATOM 0 H THR A 6 -4.776 10.680 3.644 1.00 0.00 H new ATOM 0 HA THR A 6 -4.831 13.489 2.667 1.00 0.00 H new ATOM 0 HB THR A 6 -3.078 13.565 4.683 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.702 11.729 6.121 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.917 13.788 6.308 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.353 14.571 4.771 1.00 0.00 H new ATOM 0 HG23 THR A 6 -6.029 12.977 5.180 1.00 0.00 H new ATOM 89 N LYS A 7 -1.928 12.011 2.962 1.00 0.00 N ATOM 90 CA LYS A 7 -0.589 11.900 2.303 1.00 0.00 C ATOM 91 C LYS A 7 -0.660 10.907 1.108 1.00 0.00 C ATOM 92 O LYS A 7 -1.438 9.973 1.135 1.00 0.00 O ATOM 93 CB LYS A 7 0.413 11.385 3.344 1.00 0.00 C ATOM 94 CG LYS A 7 0.172 12.114 4.671 1.00 0.00 C ATOM 95 CD LYS A 7 1.500 12.262 5.422 1.00 0.00 C ATOM 96 CE LYS A 7 2.196 13.549 4.968 1.00 0.00 C ATOM 97 NZ LYS A 7 1.339 14.733 5.259 1.00 0.00 N ATOM 0 H LYS A 7 -1.989 11.608 3.897 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.278 12.874 1.924 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.297 10.310 3.479 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.433 11.555 3.001 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.264 13.096 4.485 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.542 11.558 5.279 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.322 12.291 6.497 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.139 11.401 5.227 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.154 13.651 5.478 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.407 13.499 3.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.941 15.549 5.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.758 14.954 4.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.719 14.523 6.067 1.00 0.00 H new ATOM 111 N PRO A 8 0.161 11.127 0.071 1.00 0.00 N ATOM 112 CA PRO A 8 0.172 10.232 -1.098 1.00 0.00 C ATOM 113 C PRO A 8 0.385 8.773 -0.669 1.00 0.00 C ATOM 114 O PRO A 8 0.399 8.469 0.506 1.00 0.00 O ATOM 115 CB PRO A 8 1.336 10.712 -1.971 1.00 0.00 C ATOM 116 CG PRO A 8 1.943 11.973 -1.285 1.00 0.00 C ATOM 117 CD PRO A 8 1.117 12.249 -0.015 1.00 0.00 C ATOM 0 HA PRO A 8 -0.777 10.263 -1.634 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.089 9.930 -2.071 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.989 10.951 -2.976 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.990 11.806 -1.033 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.910 12.830 -1.958 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.754 12.293 0.868 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.598 13.205 -0.082 1.00 0.00 H new ATOM 125 N ASN A 9 0.544 7.907 -1.636 1.00 0.00 N ATOM 126 CA ASN A 9 0.746 6.461 -1.308 1.00 0.00 C ATOM 127 C ASN A 9 -0.512 5.911 -0.636 1.00 0.00 C ATOM 128 O ASN A 9 -1.280 5.198 -1.253 1.00 0.00 O ATOM 129 CB ASN A 9 1.960 6.309 -0.376 1.00 0.00 C ATOM 130 CG ASN A 9 3.057 7.298 -0.791 1.00 0.00 C ATOM 131 OD1 ASN A 9 3.963 6.966 -1.531 1.00 0.00 O ATOM 132 ND2 ASN A 9 3.016 8.519 -0.332 1.00 0.00 N ATOM 0 H ASN A 9 0.543 8.134 -2.630 1.00 0.00 H new ATOM 0 HA ASN A 9 0.933 5.899 -2.223 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.663 6.492 0.657 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.340 5.289 -0.422 1.00 0.00 H new ATOM 0 HD21 ASN A 9 3.741 9.187 -0.594 1.00 0.00 H new ATOM 0 HD22 ASN A 9 2.259 8.805 0.289 1.00 0.00 H new ATOM 139 N GLU A 10 -0.704 6.243 0.608 1.00 0.00 N ATOM 140 CA GLU A 10 -1.929 5.757 1.296 1.00 0.00 C ATOM 141 C GLU A 10 -3.148 6.217 0.497 1.00 0.00 C ATOM 142 O GLU A 10 -3.576 7.346 0.621 1.00 0.00 O ATOM 143 CB GLU A 10 -1.984 6.346 2.705 1.00 0.00 C ATOM 144 CG GLU A 10 -0.955 5.635 3.587 1.00 0.00 C ATOM 145 CD GLU A 10 -1.070 6.159 5.020 1.00 0.00 C ATOM 146 OE1 GLU A 10 -1.793 7.129 5.186 1.00 0.00 O ATOM 147 OE2 GLU A 10 -0.428 5.562 5.867 1.00 0.00 O ATOM 0 H GLU A 10 -0.078 6.820 1.170 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.919 4.669 1.364 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.777 7.416 2.673 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.984 6.227 3.123 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.123 4.558 3.567 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.051 5.808 3.204 1.00 0.00 H new ATOM 154 N GLN A 11 -3.677 5.331 -0.313 1.00 0.00 N ATOM 155 CA GLN A 11 -4.855 5.708 -1.154 1.00 0.00 C ATOM 156 C GLN A 11 -6.006 4.738 -0.921 1.00 0.00 C ATOM 157 O GLN A 11 -5.842 3.706 -0.310 1.00 0.00 O ATOM 158 CB GLN A 11 -4.450 5.673 -2.625 1.00 0.00 C ATOM 159 CG GLN A 11 -5.099 6.854 -3.350 1.00 0.00 C ATOM 160 CD GLN A 11 -4.995 6.637 -4.861 1.00 0.00 C ATOM 161 OE1 GLN A 11 -4.405 7.425 -5.574 1.00 0.00 O ATOM 162 NE2 GLN A 11 -5.552 5.581 -5.390 1.00 0.00 N ATOM 0 H GLN A 11 -3.347 4.373 -0.427 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.182 6.711 -0.880 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.365 5.725 -2.718 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.765 4.734 -3.080 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.144 6.947 -3.055 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.605 7.784 -3.069 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.049 4.916 -4.798 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.490 5.422 -6.396 1.00 0.00 H new ATOM 171 N TRP A 12 -7.144 5.091 -1.430 1.00 0.00 N ATOM 172 CA TRP A 12 -8.330 4.217 -1.242 1.00 0.00 C ATOM 173 C TRP A 12 -8.167 2.892 -1.973 1.00 0.00 C ATOM 174 O TRP A 12 -7.624 2.839 -3.059 1.00 0.00 O ATOM 175 CB TRP A 12 -9.552 4.924 -1.797 1.00 0.00 C ATOM 176 CG TRP A 12 -10.740 3.963 -1.772 1.00 0.00 C ATOM 177 CD1 TRP A 12 -11.177 3.273 -2.824 1.00 0.00 C ATOM 178 CD2 TRP A 12 -11.496 3.745 -0.723 1.00 0.00 C ATOM 179 NE1 TRP A 12 -12.259 2.631 -2.350 1.00 0.00 N ATOM 180 CE2 TRP A 12 -12.530 2.880 -1.024 1.00 0.00 C ATOM 181 CE3 TRP A 12 -11.360 4.243 0.555 1.00 0.00 C ATOM 182 CZ2 TRP A 12 -13.433 2.525 -0.049 1.00 0.00 C ATOM 183 CZ3 TRP A 12 -12.260 3.884 1.533 1.00 0.00 C ATOM 184 CH2 TRP A 12 -13.300 3.026 1.232 1.00 0.00 C ATOM 0 H TRP A 12 -7.307 5.943 -1.967 1.00 0.00 H new ATOM 0 HA TRP A 12 -8.440 4.015 -0.176 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -9.774 5.812 -1.205 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -9.361 5.260 -2.816 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -10.761 3.238 -3.820 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -12.831 2.012 -2.925 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -10.547 4.915 0.789 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -14.246 1.855 -0.285 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -12.153 4.273 2.535 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -14.009 2.747 1.998 1.00 0.00 H new ATOM 195 N THR A 13 -8.643 1.845 -1.358 1.00 0.00 N ATOM 196 CA THR A 13 -8.564 0.517 -2.015 1.00 0.00 C ATOM 197 C THR A 13 -9.823 -0.294 -1.690 1.00 0.00 C ATOM 198 O THR A 13 -10.187 -0.450 -0.541 1.00 0.00 O ATOM 199 CB THR A 13 -7.318 -0.233 -1.525 1.00 0.00 C ATOM 200 OG1 THR A 13 -7.593 -1.604 -1.794 1.00 0.00 O ATOM 201 CG2 THR A 13 -7.157 -0.142 -0.009 1.00 0.00 C ATOM 0 H THR A 13 -9.079 1.854 -0.436 1.00 0.00 H new ATOM 0 HA THR A 13 -8.494 0.653 -3.094 1.00 0.00 H new ATOM 0 HB THR A 13 -6.429 0.177 -2.004 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.834 -2.153 -1.506 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.263 -0.686 0.295 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.063 0.903 0.285 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.030 -0.578 0.476 1.00 0.00 H new ATOM 209 N LYS A 14 -10.471 -0.785 -2.706 1.00 0.00 N ATOM 210 CA LYS A 14 -11.708 -1.580 -2.462 1.00 0.00 C ATOM 211 C LYS A 14 -11.342 -2.976 -1.937 1.00 0.00 C ATOM 212 O LYS A 14 -12.203 -3.741 -1.548 1.00 0.00 O ATOM 213 CB LYS A 14 -12.491 -1.703 -3.769 1.00 0.00 C ATOM 214 CG LYS A 14 -13.677 -0.732 -3.741 1.00 0.00 C ATOM 215 CD LYS A 14 -14.192 -0.532 -5.167 1.00 0.00 C ATOM 216 CE LYS A 14 -14.644 -1.880 -5.732 1.00 0.00 C ATOM 217 NZ LYS A 14 -13.474 -2.658 -6.229 1.00 0.00 N ATOM 0 H LYS A 14 -10.204 -0.674 -3.684 1.00 0.00 H new ATOM 0 HA LYS A 14 -12.322 -1.077 -1.715 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.843 -1.480 -4.617 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -12.846 -2.725 -3.899 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -14.471 -1.126 -3.106 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -13.371 0.223 -3.314 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -15.022 0.174 -5.171 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -13.408 -0.106 -5.793 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -15.164 -2.448 -4.961 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -15.354 -1.721 -6.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.693 -3.054 -7.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.647 -2.032 -6.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.265 -3.432 -5.566 1.00 0.00 H new ATOM 231 N CYS A 15 -10.069 -3.274 -1.941 1.00 0.00 N ATOM 232 CA CYS A 15 -9.619 -4.606 -1.434 1.00 0.00 C ATOM 233 C CYS A 15 -8.313 -4.455 -0.646 1.00 0.00 C ATOM 234 O CYS A 15 -7.236 -4.547 -1.201 1.00 0.00 O ATOM 235 CB CYS A 15 -9.388 -5.541 -2.618 1.00 0.00 C ATOM 236 SG CYS A 15 -8.089 -6.792 -2.446 1.00 0.00 S ATOM 0 H CYS A 15 -9.326 -2.658 -2.271 1.00 0.00 H new ATOM 0 HA CYS A 15 -10.386 -5.018 -0.778 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -10.326 -6.055 -2.830 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -9.155 -4.930 -3.490 1.00 0.00 H new ATOM 241 N GLY A 16 -8.436 -4.224 0.633 1.00 0.00 N ATOM 242 CA GLY A 16 -7.213 -4.064 1.471 1.00 0.00 C ATOM 243 C GLY A 16 -6.544 -5.421 1.704 1.00 0.00 C ATOM 244 O GLY A 16 -6.841 -6.383 1.025 1.00 0.00 O ATOM 0 H GLY A 16 -9.322 -4.140 1.131 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -6.514 -3.387 0.980 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -7.476 -3.612 2.427 1.00 0.00 H new ATOM 248 N GLY A 17 -5.653 -5.463 2.664 1.00 0.00 N ATOM 249 CA GLY A 17 -4.945 -6.744 2.969 1.00 0.00 C ATOM 250 C GLY A 17 -3.433 -6.521 3.005 1.00 0.00 C ATOM 251 O GLY A 17 -2.881 -6.161 4.026 1.00 0.00 O ATOM 0 H GLY A 17 -5.387 -4.669 3.247 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.284 -7.135 3.928 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.191 -7.492 2.215 1.00 0.00 H new ATOM 255 N CYS A 18 -2.798 -6.744 1.883 1.00 0.00 N ATOM 256 CA CYS A 18 -1.318 -6.550 1.815 1.00 0.00 C ATOM 257 C CYS A 18 -0.958 -5.731 0.575 1.00 0.00 C ATOM 258 O CYS A 18 -1.818 -5.153 -0.060 1.00 0.00 O ATOM 259 CB CYS A 18 -0.640 -7.916 1.742 1.00 0.00 C ATOM 260 SG CYS A 18 -1.162 -9.162 2.944 1.00 0.00 S ATOM 0 H CYS A 18 -3.237 -7.050 1.015 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.979 -6.016 2.703 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.803 -8.321 0.743 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.434 -7.767 1.855 1.00 0.00 H new ATOM 265 N GLU A 19 0.304 -5.695 0.255 1.00 0.00 N ATOM 266 CA GLU A 19 0.724 -4.910 -0.940 1.00 0.00 C ATOM 267 C GLU A 19 2.145 -5.310 -1.374 1.00 0.00 C ATOM 268 O GLU A 19 2.514 -6.461 -1.278 1.00 0.00 O ATOM 269 CB GLU A 19 0.663 -3.416 -0.594 1.00 0.00 C ATOM 270 CG GLU A 19 1.529 -3.136 0.641 1.00 0.00 C ATOM 271 CD GLU A 19 0.626 -2.962 1.863 1.00 0.00 C ATOM 272 OE1 GLU A 19 0.022 -3.953 2.235 1.00 0.00 O ATOM 273 OE2 GLU A 19 0.592 -1.849 2.357 1.00 0.00 O ATOM 0 H GLU A 19 1.054 -6.167 0.760 1.00 0.00 H new ATOM 0 HA GLU A 19 0.052 -5.119 -1.772 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.014 -2.823 -1.438 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.368 -3.119 -0.402 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.227 -3.958 0.804 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.126 -2.237 0.485 1.00 0.00 H new ATOM 280 N GLY A 20 2.904 -4.350 -1.848 1.00 0.00 N ATOM 281 CA GLY A 20 4.298 -4.655 -2.293 1.00 0.00 C ATOM 282 C GLY A 20 5.316 -4.044 -1.333 1.00 0.00 C ATOM 283 O GLY A 20 4.983 -3.198 -0.527 1.00 0.00 O ATOM 0 H GLY A 20 2.619 -3.375 -1.945 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.441 -5.734 -2.344 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.458 -4.264 -3.298 1.00 0.00 H new ATOM 287 N THR A 21 6.540 -4.493 -1.441 1.00 0.00 N ATOM 288 CA THR A 21 7.609 -3.948 -0.558 1.00 0.00 C ATOM 289 C THR A 21 8.859 -3.669 -1.388 1.00 0.00 C ATOM 290 O THR A 21 8.901 -3.968 -2.565 1.00 0.00 O ATOM 291 CB THR A 21 7.935 -4.973 0.532 1.00 0.00 C ATOM 292 OG1 THR A 21 8.627 -6.017 -0.146 1.00 0.00 O ATOM 293 CG2 THR A 21 6.671 -5.620 1.089 1.00 0.00 C ATOM 0 H THR A 21 6.843 -5.210 -2.100 1.00 0.00 H new ATOM 0 HA THR A 21 7.267 -3.022 -0.096 1.00 0.00 H new ATOM 0 HB THR A 21 8.483 -4.492 1.343 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.872 -6.717 0.495 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.941 -6.342 1.860 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.029 -4.852 1.520 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.139 -6.129 0.286 1.00 0.00 H new ATOM 301 N CYS A 22 9.853 -3.107 -0.765 1.00 0.00 N ATOM 302 CA CYS A 22 11.097 -2.806 -1.521 1.00 0.00 C ATOM 303 C CYS A 22 11.841 -4.105 -1.816 1.00 0.00 C ATOM 304 O CYS A 22 12.969 -4.093 -2.270 1.00 0.00 O ATOM 305 CB CYS A 22 11.981 -1.882 -0.689 1.00 0.00 C ATOM 306 SG CYS A 22 13.120 -0.802 -1.579 1.00 0.00 S ATOM 0 H CYS A 22 9.860 -2.846 0.221 1.00 0.00 H new ATOM 0 HA CYS A 22 10.845 -2.316 -2.462 1.00 0.00 H new ATOM 0 HB2 CYS A 22 11.332 -1.256 -0.077 1.00 0.00 H new ATOM 0 HB3 CYS A 22 12.565 -2.499 -0.006 1.00 0.00 H new ATOM 311 N ALA A 23 11.183 -5.201 -1.550 1.00 0.00 N ATOM 312 CA ALA A 23 11.818 -6.524 -1.802 1.00 0.00 C ATOM 313 C ALA A 23 10.799 -7.509 -2.398 1.00 0.00 C ATOM 314 O ALA A 23 11.174 -8.521 -2.959 1.00 0.00 O ATOM 315 CB ALA A 23 12.341 -7.073 -0.478 1.00 0.00 C ATOM 0 H ALA A 23 10.237 -5.237 -1.171 1.00 0.00 H new ATOM 0 HA ALA A 23 12.635 -6.401 -2.513 1.00 0.00 H new ATOM 0 HB1 ALA A 23 12.809 -8.043 -0.646 1.00 0.00 H new ATOM 0 HB2 ALA A 23 13.075 -6.383 -0.062 1.00 0.00 H new ATOM 0 HB3 ALA A 23 11.513 -7.186 0.221 1.00 0.00 H new ATOM 321 N GLN A 24 9.532 -7.195 -2.273 1.00 0.00 N ATOM 322 CA GLN A 24 8.493 -8.115 -2.824 1.00 0.00 C ATOM 323 C GLN A 24 7.301 -7.311 -3.350 1.00 0.00 C ATOM 324 O GLN A 24 6.338 -7.092 -2.643 1.00 0.00 O ATOM 325 CB GLN A 24 8.017 -9.059 -1.717 1.00 0.00 C ATOM 326 CG GLN A 24 9.227 -9.566 -0.927 1.00 0.00 C ATOM 327 CD GLN A 24 8.767 -10.626 0.076 1.00 0.00 C ATOM 328 OE1 GLN A 24 9.530 -11.090 0.899 1.00 0.00 O ATOM 329 NE2 GLN A 24 7.529 -11.036 0.041 1.00 0.00 N ATOM 0 H GLN A 24 9.178 -6.353 -1.819 1.00 0.00 H new ATOM 0 HA GLN A 24 8.924 -8.690 -3.644 1.00 0.00 H new ATOM 0 HB2 GLN A 24 7.327 -8.539 -1.053 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.473 -9.899 -2.149 1.00 0.00 H new ATOM 0 HG2 GLN A 24 9.968 -9.988 -1.606 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.708 -8.739 -0.405 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.883 -10.650 -0.648 1.00 0.00 H new ATOM 0 HE22 GLN A 24 7.207 -11.742 0.703 1.00 0.00 H new ATOM 338 N LYS A 25 7.395 -6.884 -4.581 1.00 0.00 N ATOM 339 CA LYS A 25 6.273 -6.093 -5.172 1.00 0.00 C ATOM 340 C LYS A 25 4.923 -6.733 -4.810 1.00 0.00 C ATOM 341 O LYS A 25 3.935 -6.046 -4.650 1.00 0.00 O ATOM 342 CB LYS A 25 6.442 -6.055 -6.696 1.00 0.00 C ATOM 343 CG LYS A 25 5.361 -5.157 -7.325 1.00 0.00 C ATOM 344 CD LYS A 25 5.541 -3.708 -6.850 1.00 0.00 C ATOM 345 CE LYS A 25 4.990 -2.757 -7.914 1.00 0.00 C ATOM 346 NZ LYS A 25 6.056 -2.379 -8.882 1.00 0.00 N ATOM 0 H LYS A 25 8.191 -7.046 -5.199 1.00 0.00 H new ATOM 0 HA LYS A 25 6.292 -5.079 -4.773 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.433 -5.678 -6.951 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.370 -7.064 -7.103 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.426 -5.203 -8.412 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.370 -5.519 -7.049 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.021 -3.555 -5.904 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.596 -3.500 -6.671 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.164 -3.233 -8.442 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.590 -1.862 -7.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.663 -1.733 -9.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.832 -1.905 -8.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.419 -3.234 -9.350 1.00 0.00 H new ATOM 360 N ILE A 26 4.909 -8.038 -4.704 1.00 0.00 N ATOM 361 CA ILE A 26 3.636 -8.737 -4.340 1.00 0.00 C ATOM 362 C ILE A 26 3.915 -9.848 -3.322 1.00 0.00 C ATOM 363 O ILE A 26 4.299 -10.944 -3.681 1.00 0.00 O ATOM 364 CB ILE A 26 3.012 -9.342 -5.598 1.00 0.00 C ATOM 365 CG1 ILE A 26 2.445 -8.208 -6.461 1.00 0.00 C ATOM 366 CG2 ILE A 26 1.878 -10.291 -5.189 1.00 0.00 C ATOM 367 CD1 ILE A 26 2.014 -8.752 -7.827 1.00 0.00 C ATOM 0 H ILE A 26 5.715 -8.646 -4.852 1.00 0.00 H new ATOM 0 HA ILE A 26 2.948 -8.017 -3.897 1.00 0.00 H new ATOM 0 HB ILE A 26 3.763 -9.895 -6.162 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.594 -7.749 -5.959 1.00 0.00 H new ATOM 0 HG13 ILE A 26 3.196 -7.429 -6.591 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.428 -10.726 -6.081 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.278 -11.086 -4.560 1.00 0.00 H new ATOM 0 HG23 ILE A 26 1.121 -9.736 -4.635 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.613 -7.939 -8.432 1.00 0.00 H new ATOM 0 HD12 ILE A 26 2.875 -9.190 -8.332 1.00 0.00 H new ATOM 0 HD13 ILE A 26 1.247 -9.515 -7.690 1.00 0.00 H new ATOM 379 N VAL A 27 3.714 -9.536 -2.072 1.00 0.00 N ATOM 380 CA VAL A 27 3.954 -10.557 -1.010 1.00 0.00 C ATOM 381 C VAL A 27 2.685 -11.451 -0.844 1.00 0.00 C ATOM 382 O VAL A 27 1.594 -10.932 -0.731 1.00 0.00 O ATOM 383 CB VAL A 27 4.252 -9.818 0.309 1.00 0.00 C ATOM 384 CG1 VAL A 27 3.543 -8.464 0.301 1.00 0.00 C ATOM 385 CG2 VAL A 27 3.737 -10.630 1.502 1.00 0.00 C ATOM 0 H VAL A 27 3.396 -8.625 -1.740 1.00 0.00 H new ATOM 0 HA VAL A 27 4.796 -11.194 -1.281 1.00 0.00 H new ATOM 0 HB VAL A 27 5.330 -9.684 0.399 1.00 0.00 H new ATOM 0 HG11 VAL A 27 3.752 -7.938 1.233 1.00 0.00 H new ATOM 0 HG12 VAL A 27 3.903 -7.870 -0.539 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.468 -8.617 0.203 1.00 0.00 H new ATOM 0 HG21 VAL A 27 3.955 -10.096 2.427 1.00 0.00 H new ATOM 0 HG22 VAL A 27 2.660 -10.771 1.409 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.230 -11.602 1.520 1.00 0.00 H new ATOM 395 N PRO A 28 2.841 -12.787 -0.830 1.00 0.00 N ATOM 396 CA PRO A 28 1.680 -13.675 -0.670 1.00 0.00 C ATOM 397 C PRO A 28 0.941 -13.362 0.634 1.00 0.00 C ATOM 398 O PRO A 28 1.499 -12.779 1.542 1.00 0.00 O ATOM 399 CB PRO A 28 2.252 -15.097 -0.631 1.00 0.00 C ATOM 400 CG PRO A 28 3.796 -14.984 -0.795 1.00 0.00 C ATOM 401 CD PRO A 28 4.135 -13.491 -0.965 1.00 0.00 C ATOM 0 HA PRO A 28 0.962 -13.549 -1.481 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.001 -15.586 0.310 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.825 -15.704 -1.429 1.00 0.00 H new ATOM 0 HG2 PRO A 28 4.305 -15.396 0.076 1.00 0.00 H new ATOM 0 HG3 PRO A 28 4.133 -15.555 -1.661 1.00 0.00 H new ATOM 0 HD2 PRO A 28 4.846 -13.159 -0.208 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.590 -13.298 -1.936 1.00 0.00 H new ATOM 409 N CYS A 29 -0.300 -13.758 0.702 1.00 0.00 N ATOM 410 CA CYS A 29 -1.085 -13.483 1.940 1.00 0.00 C ATOM 411 C CYS A 29 -2.355 -14.336 1.965 1.00 0.00 C ATOM 412 O CYS A 29 -3.132 -14.330 1.031 1.00 0.00 O ATOM 413 CB CYS A 29 -1.463 -12.005 1.968 1.00 0.00 C ATOM 414 SG CYS A 29 -0.160 -10.826 2.400 1.00 0.00 S ATOM 0 H CYS A 29 -0.800 -14.254 -0.036 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.480 -13.732 2.812 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.849 -11.736 0.985 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.281 -11.879 2.677 1.00 0.00 H new ATOM 419 N THR A 30 -2.539 -15.053 3.041 1.00 0.00 N ATOM 420 CA THR A 30 -3.755 -15.909 3.149 1.00 0.00 C ATOM 421 C THR A 30 -5.011 -15.035 3.156 1.00 0.00 C ATOM 422 O THR A 30 -6.110 -15.518 2.963 1.00 0.00 O ATOM 423 CB THR A 30 -3.683 -16.717 4.447 1.00 0.00 C ATOM 424 OG1 THR A 30 -4.124 -15.818 5.461 1.00 0.00 O ATOM 425 CG2 THR A 30 -2.242 -17.062 4.811 1.00 0.00 C ATOM 0 H THR A 30 -1.908 -15.083 3.842 1.00 0.00 H new ATOM 0 HA THR A 30 -3.801 -16.585 2.295 1.00 0.00 H new ATOM 0 HB THR A 30 -4.262 -17.635 4.346 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.106 -16.271 6.330 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.228 -17.636 5.738 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.796 -17.654 4.011 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.671 -16.143 4.944 1.00 0.00 H new ATOM 433 N ARG A 31 -4.821 -13.762 3.378 1.00 0.00 N ATOM 434 CA ARG A 31 -5.994 -12.837 3.397 1.00 0.00 C ATOM 435 C ARG A 31 -6.515 -12.620 1.974 1.00 0.00 C ATOM 436 O ARG A 31 -5.746 -12.541 1.035 1.00 0.00 O ATOM 437 CB ARG A 31 -5.568 -11.495 3.995 1.00 0.00 C ATOM 438 CG ARG A 31 -5.062 -11.714 5.426 1.00 0.00 C ATOM 439 CD ARG A 31 -3.535 -11.607 5.443 1.00 0.00 C ATOM 440 NE ARG A 31 -3.052 -11.806 6.838 1.00 0.00 N ATOM 441 CZ ARG A 31 -2.084 -12.652 7.066 1.00 0.00 C ATOM 442 NH1 ARG A 31 -2.178 -13.861 6.587 1.00 0.00 N ATOM 443 NH2 ARG A 31 -1.055 -12.257 7.766 1.00 0.00 N ATOM 0 H ARG A 31 -3.915 -13.325 3.546 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.788 -13.276 4.002 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.785 -11.045 3.385 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.409 -10.802 3.997 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -5.498 -10.973 6.096 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -5.374 -12.694 5.789 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.097 -12.356 4.782 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.221 -10.631 5.071 1.00 0.00 H new ATOM 0 HE ARG A 31 -3.473 -11.286 7.608 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -2.998 -14.132 6.044 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.432 -14.536 6.755 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.018 -11.303 8.124 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -0.289 -12.903 7.955 1.00 0.00 H new ATOM 457 N GLU A 32 -7.810 -12.525 1.843 1.00 0.00 N ATOM 458 CA GLU A 32 -8.396 -12.312 0.487 1.00 0.00 C ATOM 459 C GLU A 32 -8.400 -10.822 0.142 1.00 0.00 C ATOM 460 O GLU A 32 -7.727 -10.390 -0.773 1.00 0.00 O ATOM 461 CB GLU A 32 -9.827 -12.843 0.473 1.00 0.00 C ATOM 462 CG GLU A 32 -9.794 -14.370 0.388 1.00 0.00 C ATOM 463 CD GLU A 32 -11.074 -14.940 1.005 1.00 0.00 C ATOM 464 OE1 GLU A 32 -11.075 -15.080 2.216 1.00 0.00 O ATOM 465 OE2 GLU A 32 -11.978 -15.202 0.229 1.00 0.00 O ATOM 0 H GLU A 32 -8.483 -12.585 2.607 1.00 0.00 H new ATOM 0 HA GLU A 32 -7.796 -12.842 -0.252 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -10.354 -12.528 1.374 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -10.373 -12.431 -0.376 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -9.706 -14.686 -0.652 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -8.920 -14.756 0.913 1.00 0.00 H new ATOM 472 N CYS A 33 -9.161 -10.067 0.882 1.00 0.00 N ATOM 473 CA CYS A 33 -9.224 -8.602 0.612 1.00 0.00 C ATOM 474 C CYS A 33 -9.938 -7.877 1.759 1.00 0.00 C ATOM 475 O CYS A 33 -11.146 -7.755 1.756 1.00 0.00 O ATOM 476 CB CYS A 33 -9.995 -8.364 -0.689 1.00 0.00 C ATOM 477 SG CYS A 33 -9.087 -8.539 -2.246 1.00 0.00 S ATOM 0 H CYS A 33 -9.738 -10.396 1.656 1.00 0.00 H new ATOM 0 HA CYS A 33 -8.209 -8.214 0.525 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.837 -9.056 -0.712 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -10.410 -7.357 -0.654 1.00 0.00 H new ATOM 482 N LYS A 34 -9.174 -7.417 2.720 1.00 0.00 N ATOM 483 CA LYS A 34 -9.793 -6.689 3.862 1.00 0.00 C ATOM 484 C LYS A 34 -10.847 -5.697 3.321 1.00 0.00 C ATOM 485 O LYS A 34 -10.801 -5.322 2.168 1.00 0.00 O ATOM 486 CB LYS A 34 -8.686 -5.927 4.600 1.00 0.00 C ATOM 487 CG LYS A 34 -8.260 -6.701 5.858 1.00 0.00 C ATOM 488 CD LYS A 34 -7.564 -8.008 5.457 1.00 0.00 C ATOM 489 CE LYS A 34 -8.214 -9.175 6.204 1.00 0.00 C ATOM 490 NZ LYS A 34 -9.631 -9.348 5.776 1.00 0.00 N ATOM 0 H LYS A 34 -8.159 -7.514 2.760 1.00 0.00 H new ATOM 0 HA LYS A 34 -10.281 -7.386 4.543 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -7.829 -5.788 3.942 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -9.040 -4.934 4.877 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -7.587 -6.091 6.460 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -9.132 -6.918 6.475 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -7.643 -8.161 4.381 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -6.501 -7.956 5.694 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -7.656 -10.092 6.013 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -8.172 -8.995 7.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -9.940 -10.319 5.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -10.234 -8.675 6.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -9.709 -9.171 4.754 1.00 0.00 H new ATOM 504 N PRO A 35 -11.784 -5.289 4.165 1.00 0.00 N ATOM 505 CA PRO A 35 -12.831 -4.356 3.736 1.00 0.00 C ATOM 506 C PRO A 35 -12.212 -3.077 3.117 1.00 0.00 C ATOM 507 O PRO A 35 -11.043 -2.802 3.300 1.00 0.00 O ATOM 508 CB PRO A 35 -13.617 -4.014 5.008 1.00 0.00 C ATOM 509 CG PRO A 35 -12.999 -4.847 6.174 1.00 0.00 C ATOM 510 CD PRO A 35 -11.867 -5.703 5.578 1.00 0.00 C ATOM 0 HA PRO A 35 -13.469 -4.794 2.969 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -13.555 -2.947 5.223 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -14.673 -4.253 4.883 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -12.614 -4.189 6.953 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -13.756 -5.480 6.637 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -10.924 -5.529 6.097 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -12.088 -6.767 5.666 1.00 0.00 H new ATOM 518 N PRO A 36 -13.026 -2.321 2.393 1.00 0.00 N ATOM 519 CA PRO A 36 -12.570 -1.072 1.753 1.00 0.00 C ATOM 520 C PRO A 36 -12.008 -0.083 2.784 1.00 0.00 C ATOM 521 O PRO A 36 -12.614 0.159 3.810 1.00 0.00 O ATOM 522 CB PRO A 36 -13.823 -0.480 1.103 1.00 0.00 C ATOM 523 CG PRO A 36 -15.007 -1.446 1.388 1.00 0.00 C ATOM 524 CD PRO A 36 -14.445 -2.651 2.157 1.00 0.00 C ATOM 0 HA PRO A 36 -11.770 -1.266 1.038 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -14.032 0.510 1.508 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.677 -0.361 0.029 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -15.779 -0.945 1.972 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -15.471 -1.769 0.456 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -14.977 -2.804 3.096 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -14.546 -3.570 1.580 1.00 0.00 H new ATOM 532 N ARG A 37 -10.863 0.476 2.478 1.00 0.00 N ATOM 533 CA ARG A 37 -10.240 1.465 3.418 1.00 0.00 C ATOM 534 C ARG A 37 -8.958 2.042 2.801 1.00 0.00 C ATOM 535 O ARG A 37 -8.447 1.519 1.831 1.00 0.00 O ATOM 536 CB ARG A 37 -9.882 0.769 4.738 1.00 0.00 C ATOM 537 CG ARG A 37 -9.972 1.783 5.879 1.00 0.00 C ATOM 538 CD ARG A 37 -9.525 1.113 7.182 1.00 0.00 C ATOM 539 NE ARG A 37 -9.233 2.167 8.193 1.00 0.00 N ATOM 540 CZ ARG A 37 -10.161 3.030 8.504 1.00 0.00 C ATOM 541 NH1 ARG A 37 -10.531 3.910 7.614 1.00 0.00 N ATOM 542 NH2 ARG A 37 -10.691 2.982 9.696 1.00 0.00 N ATOM 0 H ARG A 37 -10.334 0.294 1.625 1.00 0.00 H new ATOM 0 HA ARG A 37 -10.952 2.269 3.602 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -10.561 -0.064 4.920 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -8.876 0.353 4.683 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -9.342 2.647 5.665 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -10.994 2.150 5.976 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -10.304 0.445 7.549 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -8.639 0.503 7.007 1.00 0.00 H new ATOM 0 HE ARG A 37 -8.316 2.214 8.638 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -10.096 3.916 6.691 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -11.255 4.592 7.841 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -10.378 2.279 10.365 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -11.418 3.648 9.958 1.00 0.00 H new ATOM 556 N CYS A 38 -8.478 3.121 3.363 1.00 0.00 N ATOM 557 CA CYS A 38 -7.208 3.718 2.836 1.00 0.00 C ATOM 558 C CYS A 38 -6.052 2.737 3.063 1.00 0.00 C ATOM 559 O CYS A 38 -5.974 2.104 4.097 1.00 0.00 O ATOM 560 CB CYS A 38 -6.917 5.028 3.572 1.00 0.00 C ATOM 561 SG CYS A 38 -7.584 6.557 2.861 1.00 0.00 S ATOM 0 H CYS A 38 -8.900 3.611 4.152 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.313 3.916 1.769 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.301 4.935 4.588 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.835 5.137 3.648 1.00 0.00 H new ATOM 566 N GLU A 39 -5.177 2.625 2.097 1.00 0.00 N ATOM 567 CA GLU A 39 -4.035 1.672 2.268 1.00 0.00 C ATOM 568 C GLU A 39 -2.998 1.846 1.153 1.00 0.00 C ATOM 569 O GLU A 39 -3.018 2.816 0.423 1.00 0.00 O ATOM 570 CB GLU A 39 -4.573 0.244 2.240 1.00 0.00 C ATOM 571 CG GLU A 39 -3.993 -0.534 3.424 1.00 0.00 C ATOM 572 CD GLU A 39 -4.293 -2.024 3.245 1.00 0.00 C ATOM 573 OE1 GLU A 39 -5.371 -2.305 2.748 1.00 0.00 O ATOM 574 OE2 GLU A 39 -3.427 -2.799 3.617 1.00 0.00 O ATOM 0 H GLU A 39 -5.199 3.138 1.216 1.00 0.00 H new ATOM 0 HA GLU A 39 -3.549 1.878 3.222 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -5.662 0.251 2.292 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -4.302 -0.241 1.302 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -2.917 -0.373 3.488 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -4.425 -0.174 4.358 1.00 0.00 H new ATOM 581 N CYS A 40 -2.114 0.889 1.051 1.00 0.00 N ATOM 582 CA CYS A 40 -1.053 0.967 -0.001 1.00 0.00 C ATOM 583 C CYS A 40 -1.536 0.318 -1.304 1.00 0.00 C ATOM 584 O CYS A 40 -2.518 -0.399 -1.317 1.00 0.00 O ATOM 585 CB CYS A 40 0.191 0.238 0.500 1.00 0.00 C ATOM 586 SG CYS A 40 1.790 0.790 -0.140 1.00 0.00 S ATOM 0 H CYS A 40 -2.079 0.061 1.645 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.823 2.014 -0.201 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.216 0.321 1.587 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.080 -0.820 0.263 1.00 0.00 H new ATOM 591 N ILE A 41 -0.824 0.584 -2.372 1.00 0.00 N ATOM 592 CA ILE A 41 -1.219 0.003 -3.695 1.00 0.00 C ATOM 593 C ILE A 41 0.025 -0.507 -4.442 1.00 0.00 C ATOM 594 O ILE A 41 0.817 0.271 -4.937 1.00 0.00 O ATOM 595 CB ILE A 41 -1.902 1.090 -4.531 1.00 0.00 C ATOM 596 CG1 ILE A 41 -3.060 1.698 -3.732 1.00 0.00 C ATOM 597 CG2 ILE A 41 -2.442 0.473 -5.821 1.00 0.00 C ATOM 598 CD1 ILE A 41 -2.578 2.983 -3.046 1.00 0.00 C ATOM 0 H ILE A 41 0.008 1.174 -2.386 1.00 0.00 H new ATOM 0 HA ILE A 41 -1.902 -0.831 -3.534 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.180 1.870 -4.774 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -3.899 1.917 -4.393 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -3.418 0.986 -2.988 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.929 1.245 -6.418 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.619 0.040 -6.389 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -3.164 -0.306 -5.577 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.398 3.420 -2.476 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -1.753 2.749 -2.374 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.241 3.694 -3.800 1.00 0.00 H new ATOM 610 N ALA A 42 0.165 -1.805 -4.518 1.00 0.00 N ATOM 611 CA ALA A 42 1.354 -2.379 -5.223 1.00 0.00 C ATOM 612 C ALA A 42 1.200 -2.249 -6.745 1.00 0.00 C ATOM 613 O ALA A 42 2.138 -1.911 -7.439 1.00 0.00 O ATOM 614 CB ALA A 42 1.485 -3.860 -4.859 1.00 0.00 C ATOM 0 H ALA A 42 -0.484 -2.488 -4.127 1.00 0.00 H new ATOM 0 HA ALA A 42 2.243 -1.830 -4.913 1.00 0.00 H new ATOM 0 HB1 ALA A 42 2.349 -4.285 -5.369 1.00 0.00 H new ATOM 0 HB2 ALA A 42 1.614 -3.960 -3.781 1.00 0.00 H new ATOM 0 HB3 ALA A 42 0.585 -4.391 -5.167 1.00 0.00 H new ATOM 620 N SER A 43 0.019 -2.518 -7.225 1.00 0.00 N ATOM 621 CA SER A 43 -0.214 -2.437 -8.697 1.00 0.00 C ATOM 622 C SER A 43 0.069 -1.023 -9.217 1.00 0.00 C ATOM 623 O SER A 43 -0.003 -0.777 -10.406 1.00 0.00 O ATOM 624 CB SER A 43 -1.668 -2.802 -8.990 1.00 0.00 C ATOM 625 OG SER A 43 -2.002 -2.017 -10.126 1.00 0.00 O ATOM 0 H SER A 43 -0.791 -2.789 -6.668 1.00 0.00 H new ATOM 0 HA SER A 43 0.460 -3.131 -9.199 1.00 0.00 H new ATOM 0 HB2 SER A 43 -1.778 -3.867 -9.195 1.00 0.00 H new ATOM 0 HB3 SER A 43 -2.315 -2.572 -8.143 1.00 0.00 H new ATOM 0 HG SER A 43 -1.226 -1.957 -10.721 1.00 0.00 H new ATOM 631 N ALA A 44 0.389 -0.127 -8.319 1.00 0.00 N ATOM 632 CA ALA A 44 0.674 1.279 -8.753 1.00 0.00 C ATOM 633 C ALA A 44 2.180 1.561 -8.728 1.00 0.00 C ATOM 634 O ALA A 44 2.704 2.200 -9.620 1.00 0.00 O ATOM 635 CB ALA A 44 -0.034 2.240 -7.809 1.00 0.00 C ATOM 0 H ALA A 44 0.465 -0.301 -7.317 1.00 0.00 H new ATOM 0 HA ALA A 44 0.314 1.414 -9.773 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.167 3.266 -8.116 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -1.108 2.056 -7.840 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.331 2.087 -6.793 1.00 0.00 H new ATOM 641 N GLY A 45 2.845 1.079 -7.707 1.00 0.00 N ATOM 642 CA GLY A 45 4.321 1.316 -7.607 1.00 0.00 C ATOM 643 C GLY A 45 4.721 1.723 -6.184 1.00 0.00 C ATOM 644 O GLY A 45 5.825 2.178 -5.958 1.00 0.00 O ATOM 0 H GLY A 45 2.436 0.537 -6.945 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.858 0.412 -7.894 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.615 2.097 -8.308 1.00 0.00 H new ATOM 648 N PHE A 46 3.821 1.553 -5.252 1.00 0.00 N ATOM 649 CA PHE A 46 4.154 1.924 -3.842 1.00 0.00 C ATOM 650 C PHE A 46 4.664 0.693 -3.082 1.00 0.00 C ATOM 651 O PHE A 46 4.268 -0.420 -3.369 1.00 0.00 O ATOM 652 CB PHE A 46 2.901 2.463 -3.152 1.00 0.00 C ATOM 653 CG PHE A 46 2.438 3.747 -3.849 1.00 0.00 C ATOM 654 CD1 PHE A 46 3.030 4.964 -3.556 1.00 0.00 C ATOM 655 CD2 PHE A 46 1.417 3.707 -4.781 1.00 0.00 C ATOM 656 CE1 PHE A 46 2.605 6.118 -4.187 1.00 0.00 C ATOM 657 CE2 PHE A 46 0.996 4.862 -5.409 1.00 0.00 C ATOM 658 CZ PHE A 46 1.590 6.064 -5.112 1.00 0.00 C ATOM 0 H PHE A 46 2.883 1.179 -5.400 1.00 0.00 H new ATOM 0 HA PHE A 46 4.931 2.688 -3.846 1.00 0.00 H new ATOM 0 HB2 PHE A 46 2.108 1.716 -3.182 1.00 0.00 H new ATOM 0 HB3 PHE A 46 3.111 2.664 -2.101 1.00 0.00 H new ATOM 0 HD1 PHE A 46 3.828 5.012 -2.830 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.945 2.765 -5.019 1.00 0.00 H new ATOM 0 HE1 PHE A 46 3.071 7.064 -3.953 1.00 0.00 H new ATOM 0 HE2 PHE A 46 0.198 4.820 -6.135 1.00 0.00 H new ATOM 0 HZ PHE A 46 1.260 6.966 -5.605 1.00 0.00 H new ATOM 668 N VAL A 47 5.536 0.922 -2.131 1.00 0.00 N ATOM 669 CA VAL A 47 6.086 -0.228 -1.338 1.00 0.00 C ATOM 670 C VAL A 47 6.121 0.114 0.151 1.00 0.00 C ATOM 671 O VAL A 47 6.241 1.262 0.526 1.00 0.00 O ATOM 672 CB VAL A 47 7.504 -0.533 -1.812 1.00 0.00 C ATOM 673 CG1 VAL A 47 7.446 -1.439 -3.037 1.00 0.00 C ATOM 674 CG2 VAL A 47 8.206 0.773 -2.184 1.00 0.00 C ATOM 0 H VAL A 47 5.889 1.843 -1.870 1.00 0.00 H new ATOM 0 HA VAL A 47 5.443 -1.095 -1.487 1.00 0.00 H new ATOM 0 HB VAL A 47 8.055 -1.032 -1.014 1.00 0.00 H new ATOM 0 HG11 VAL A 47 8.459 -1.657 -3.376 1.00 0.00 H new ATOM 0 HG12 VAL A 47 6.942 -2.370 -2.778 1.00 0.00 H new ATOM 0 HG13 VAL A 47 6.896 -0.938 -3.834 1.00 0.00 H new ATOM 0 HG21 VAL A 47 9.219 0.558 -2.523 1.00 0.00 H new ATOM 0 HG22 VAL A 47 7.654 1.268 -2.983 1.00 0.00 H new ATOM 0 HG23 VAL A 47 8.246 1.426 -1.312 1.00 0.00 H new ATOM 684 N ARG A 48 6.018 -0.896 0.972 1.00 0.00 N ATOM 685 CA ARG A 48 6.049 -0.652 2.440 1.00 0.00 C ATOM 686 C ARG A 48 7.493 -0.583 2.943 1.00 0.00 C ATOM 687 O ARG A 48 8.277 -1.483 2.715 1.00 0.00 O ATOM 688 CB ARG A 48 5.324 -1.790 3.148 1.00 0.00 C ATOM 689 CG ARG A 48 3.842 -1.437 3.280 1.00 0.00 C ATOM 690 CD ARG A 48 3.078 -2.675 3.747 1.00 0.00 C ATOM 691 NE ARG A 48 3.825 -3.308 4.871 1.00 0.00 N ATOM 692 CZ ARG A 48 3.271 -3.382 6.049 1.00 0.00 C ATOM 693 NH1 ARG A 48 2.006 -3.696 6.133 1.00 0.00 N ATOM 694 NH2 ARG A 48 3.998 -3.139 7.105 1.00 0.00 N ATOM 0 H ARG A 48 5.915 -1.871 0.692 1.00 0.00 H new ATOM 0 HA ARG A 48 5.559 0.298 2.652 1.00 0.00 H new ATOM 0 HB2 ARG A 48 5.441 -2.717 2.586 1.00 0.00 H new ATOM 0 HB3 ARG A 48 5.759 -1.957 4.133 1.00 0.00 H new ATOM 0 HG2 ARG A 48 3.711 -0.622 3.992 1.00 0.00 H new ATOM 0 HG3 ARG A 48 3.450 -1.091 2.324 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.074 -2.399 4.070 1.00 0.00 H new ATOM 0 HD3 ARG A 48 2.965 -3.381 2.924 1.00 0.00 H new ATOM 0 HE ARG A 48 4.762 -3.680 4.720 1.00 0.00 H new ATOM 0 HH11 ARG A 48 1.468 -3.879 5.286 1.00 0.00 H new ATOM 0 HH12 ARG A 48 1.556 -3.759 7.046 1.00 0.00 H new ATOM 0 HH21 ARG A 48 4.983 -2.896 7.001 1.00 0.00 H new ATOM 0 HH22 ARG A 48 3.581 -3.192 8.034 1.00 0.00 H new ATOM 708 N ASP A 49 7.813 0.486 3.616 1.00 0.00 N ATOM 709 CA ASP A 49 9.194 0.627 4.152 1.00 0.00 C ATOM 710 C ASP A 49 9.321 -0.170 5.448 1.00 0.00 C ATOM 711 O ASP A 49 8.333 -0.431 6.110 1.00 0.00 O ATOM 712 CB ASP A 49 9.482 2.099 4.429 1.00 0.00 C ATOM 713 CG ASP A 49 10.991 2.299 4.573 1.00 0.00 C ATOM 714 OD1 ASP A 49 11.474 2.009 5.657 1.00 0.00 O ATOM 715 OD2 ASP A 49 11.576 2.731 3.595 1.00 0.00 O ATOM 0 H ASP A 49 7.183 1.263 3.817 1.00 0.00 H new ATOM 0 HA ASP A 49 9.909 0.248 3.422 1.00 0.00 H new ATOM 0 HB2 ASP A 49 9.097 2.716 3.617 1.00 0.00 H new ATOM 0 HB3 ASP A 49 8.973 2.416 5.339 1.00 0.00 H new ATOM 720 N ALA A 50 10.534 -0.525 5.787 1.00 0.00 N ATOM 721 CA ALA A 50 10.758 -1.320 7.032 1.00 0.00 C ATOM 722 C ALA A 50 9.895 -0.779 8.166 1.00 0.00 C ATOM 723 O ALA A 50 9.549 -1.494 9.087 1.00 0.00 O ATOM 724 CB ALA A 50 12.230 -1.227 7.426 1.00 0.00 C ATOM 0 H ALA A 50 11.376 -0.300 5.258 1.00 0.00 H new ATOM 0 HA ALA A 50 10.486 -2.359 6.847 1.00 0.00 H new ATOM 0 HB1 ALA A 50 12.401 -1.805 8.334 1.00 0.00 H new ATOM 0 HB2 ALA A 50 12.848 -1.625 6.621 1.00 0.00 H new ATOM 0 HB3 ALA A 50 12.494 -0.185 7.605 1.00 0.00 H new ATOM 730 N GLN A 51 9.566 0.475 8.076 1.00 0.00 N ATOM 731 CA GLN A 51 8.720 1.084 9.142 1.00 0.00 C ATOM 732 C GLN A 51 7.239 0.912 8.792 1.00 0.00 C ATOM 733 O GLN A 51 6.407 1.703 9.190 1.00 0.00 O ATOM 734 CB GLN A 51 9.047 2.573 9.254 1.00 0.00 C ATOM 735 CG GLN A 51 10.369 2.740 10.009 1.00 0.00 C ATOM 736 CD GLN A 51 10.664 4.231 10.184 1.00 0.00 C ATOM 737 OE1 GLN A 51 9.771 5.033 10.369 1.00 0.00 O ATOM 738 NE2 GLN A 51 11.901 4.641 10.135 1.00 0.00 N ATOM 0 H GLN A 51 9.841 1.102 7.320 1.00 0.00 H new ATOM 0 HA GLN A 51 8.923 0.589 10.092 1.00 0.00 H new ATOM 0 HB2 GLN A 51 9.122 3.017 8.261 1.00 0.00 H new ATOM 0 HB3 GLN A 51 8.246 3.096 9.777 1.00 0.00 H new ATOM 0 HG2 GLN A 51 10.310 2.252 10.982 1.00 0.00 H new ATOM 0 HG3 GLN A 51 11.178 2.259 9.460 1.00 0.00 H new ATOM 0 HE21 GLN A 51 12.654 3.971 9.980 1.00 0.00 H new ATOM 0 HE22 GLN A 51 12.115 5.631 10.252 1.00 0.00 H new ATOM 747 N GLY A 52 6.942 -0.124 8.054 1.00 0.00 N ATOM 748 CA GLY A 52 5.527 -0.360 7.665 1.00 0.00 C ATOM 749 C GLY A 52 4.928 0.920 7.097 1.00 0.00 C ATOM 750 O GLY A 52 3.766 1.211 7.306 1.00 0.00 O ATOM 0 H GLY A 52 7.613 -0.810 7.708 1.00 0.00 H new ATOM 0 HA2 GLY A 52 5.472 -1.158 6.924 1.00 0.00 H new ATOM 0 HA3 GLY A 52 4.952 -0.688 8.531 1.00 0.00 H new ATOM 754 N ASN A 53 5.743 1.662 6.385 1.00 0.00 N ATOM 755 CA ASN A 53 5.247 2.951 5.793 1.00 0.00 C ATOM 756 C ASN A 53 5.149 2.848 4.266 1.00 0.00 C ATOM 757 O ASN A 53 6.131 2.618 3.593 1.00 0.00 O ATOM 758 CB ASN A 53 6.214 4.071 6.161 1.00 0.00 C ATOM 759 CG ASN A 53 5.858 4.612 7.547 1.00 0.00 C ATOM 760 OD1 ASN A 53 5.094 5.545 7.684 1.00 0.00 O ATOM 761 ND2 ASN A 53 6.388 4.053 8.598 1.00 0.00 N ATOM 0 H ASN A 53 6.718 1.437 6.188 1.00 0.00 H new ATOM 0 HA ASN A 53 4.254 3.161 6.190 1.00 0.00 H new ATOM 0 HB2 ASN A 53 7.238 3.699 6.156 1.00 0.00 H new ATOM 0 HB3 ASN A 53 6.161 4.870 5.422 1.00 0.00 H new ATOM 0 HD21 ASN A 53 6.160 4.400 9.530 1.00 0.00 H new ATOM 0 HD22 ASN A 53 7.031 3.269 8.489 1.00 0.00 H new ATOM 768 N CYS A 54 3.965 3.038 3.756 1.00 0.00 N ATOM 769 CA CYS A 54 3.778 2.949 2.277 1.00 0.00 C ATOM 770 C CYS A 54 4.409 4.161 1.582 1.00 0.00 C ATOM 771 O CYS A 54 3.980 5.283 1.773 1.00 0.00 O ATOM 772 CB CYS A 54 2.283 2.904 1.966 1.00 0.00 C ATOM 773 SG CYS A 54 1.802 2.773 0.226 1.00 0.00 S ATOM 0 H CYS A 54 3.123 3.250 4.292 1.00 0.00 H new ATOM 0 HA CYS A 54 4.264 2.045 1.910 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.853 2.057 2.500 1.00 0.00 H new ATOM 0 HB3 CYS A 54 1.826 3.805 2.376 1.00 0.00 H new ATOM 778 N ILE A 55 5.415 3.905 0.788 1.00 0.00 N ATOM 779 CA ILE A 55 6.085 5.026 0.065 1.00 0.00 C ATOM 780 C ILE A 55 6.485 4.578 -1.345 1.00 0.00 C ATOM 781 O ILE A 55 6.678 3.406 -1.597 1.00 0.00 O ATOM 782 CB ILE A 55 7.334 5.460 0.842 1.00 0.00 C ATOM 783 CG1 ILE A 55 8.294 4.269 0.983 1.00 0.00 C ATOM 784 CG2 ILE A 55 6.921 5.937 2.236 1.00 0.00 C ATOM 785 CD1 ILE A 55 9.535 4.715 1.758 1.00 0.00 C ATOM 0 H ILE A 55 5.799 2.977 0.610 1.00 0.00 H new ATOM 0 HA ILE A 55 5.394 5.865 -0.013 1.00 0.00 H new ATOM 0 HB ILE A 55 7.831 6.268 0.305 1.00 0.00 H new ATOM 0 HG12 ILE A 55 7.801 3.448 1.503 1.00 0.00 H new ATOM 0 HG13 ILE A 55 8.579 3.897 -0.001 1.00 0.00 H new ATOM 0 HG21 ILE A 55 7.806 6.246 2.792 1.00 0.00 H new ATOM 0 HG22 ILE A 55 6.237 6.781 2.144 1.00 0.00 H new ATOM 0 HG23 ILE A 55 6.425 5.124 2.767 1.00 0.00 H new ATOM 0 HD11 ILE A 55 10.221 3.874 1.862 1.00 0.00 H new ATOM 0 HD12 ILE A 55 10.030 5.523 1.219 1.00 0.00 H new ATOM 0 HD13 ILE A 55 9.240 5.066 2.747 1.00 0.00 H new ATOM 797 N LYS A 56 6.600 5.523 -2.234 1.00 0.00 N ATOM 798 CA LYS A 56 6.981 5.174 -3.637 1.00 0.00 C ATOM 799 C LYS A 56 8.240 4.300 -3.653 1.00 0.00 C ATOM 800 O LYS A 56 8.992 4.265 -2.699 1.00 0.00 O ATOM 801 CB LYS A 56 7.258 6.457 -4.427 1.00 0.00 C ATOM 802 CG LYS A 56 6.089 7.429 -4.261 1.00 0.00 C ATOM 803 CD LYS A 56 6.610 8.741 -3.666 1.00 0.00 C ATOM 804 CE LYS A 56 7.596 9.395 -4.642 1.00 0.00 C ATOM 805 NZ LYS A 56 7.342 10.862 -4.733 1.00 0.00 N ATOM 0 H LYS A 56 6.449 6.516 -2.056 1.00 0.00 H new ATOM 0 HA LYS A 56 6.158 4.623 -4.091 1.00 0.00 H new ATOM 0 HB2 LYS A 56 8.180 6.920 -4.076 1.00 0.00 H new ATOM 0 HB3 LYS A 56 7.401 6.222 -5.482 1.00 0.00 H new ATOM 0 HG2 LYS A 56 5.615 7.615 -5.225 1.00 0.00 H new ATOM 0 HG3 LYS A 56 5.329 6.996 -3.610 1.00 0.00 H new ATOM 0 HD2 LYS A 56 5.778 9.417 -3.467 1.00 0.00 H new ATOM 0 HD3 LYS A 56 7.101 8.549 -2.712 1.00 0.00 H new ATOM 0 HE2 LYS A 56 8.619 9.217 -4.310 1.00 0.00 H new ATOM 0 HE3 LYS A 56 7.497 8.941 -5.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 8.017 11.291 -5.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 6.372 11.026 -5.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 7.459 11.293 -3.794 1.00 0.00 H new ATOM 819 N PHE A 57 8.438 3.612 -4.746 1.00 0.00 N ATOM 820 CA PHE A 57 9.645 2.742 -4.868 1.00 0.00 C ATOM 821 C PHE A 57 10.887 3.612 -5.099 1.00 0.00 C ATOM 822 O PHE A 57 11.968 3.298 -4.644 1.00 0.00 O ATOM 823 CB PHE A 57 9.456 1.806 -6.065 1.00 0.00 C ATOM 824 CG PHE A 57 9.879 0.381 -5.698 1.00 0.00 C ATOM 825 CD1 PHE A 57 11.055 0.145 -5.009 1.00 0.00 C ATOM 826 CD2 PHE A 57 9.083 -0.696 -6.056 1.00 0.00 C ATOM 827 CE1 PHE A 57 11.427 -1.144 -4.685 1.00 0.00 C ATOM 828 CE2 PHE A 57 9.460 -1.984 -5.731 1.00 0.00 C ATOM 829 CZ PHE A 57 10.631 -2.205 -5.046 1.00 0.00 C ATOM 0 H PHE A 57 7.819 3.614 -5.557 1.00 0.00 H new ATOM 0 HA PHE A 57 9.776 2.163 -3.954 1.00 0.00 H new ATOM 0 HB2 PHE A 57 8.412 1.813 -6.379 1.00 0.00 H new ATOM 0 HB3 PHE A 57 10.046 2.161 -6.910 1.00 0.00 H new ATOM 0 HD1 PHE A 57 11.686 0.974 -4.723 1.00 0.00 H new ATOM 0 HD2 PHE A 57 8.161 -0.526 -6.593 1.00 0.00 H new ATOM 0 HE1 PHE A 57 12.346 -1.320 -4.146 1.00 0.00 H new ATOM 0 HE2 PHE A 57 8.835 -2.818 -6.015 1.00 0.00 H new ATOM 0 HZ PHE A 57 10.926 -3.212 -4.791 1.00 0.00 H new ATOM 839 N GLU A 58 10.694 4.699 -5.798 1.00 0.00 N ATOM 840 CA GLU A 58 11.846 5.606 -6.086 1.00 0.00 C ATOM 841 C GLU A 58 12.307 6.312 -4.808 1.00 0.00 C ATOM 842 O GLU A 58 13.221 7.113 -4.837 1.00 0.00 O ATOM 843 CB GLU A 58 11.415 6.647 -7.118 1.00 0.00 C ATOM 844 CG GLU A 58 10.457 5.996 -8.117 1.00 0.00 C ATOM 845 CD GLU A 58 11.019 4.639 -8.549 1.00 0.00 C ATOM 846 OE1 GLU A 58 12.218 4.594 -8.763 1.00 0.00 O ATOM 847 OE2 GLU A 58 10.215 3.726 -8.641 1.00 0.00 O ATOM 0 H GLU A 58 9.796 4.997 -6.180 1.00 0.00 H new ATOM 0 HA GLU A 58 12.676 5.015 -6.474 1.00 0.00 H new ATOM 0 HB2 GLU A 58 10.928 7.487 -6.623 1.00 0.00 H new ATOM 0 HB3 GLU A 58 12.287 7.045 -7.638 1.00 0.00 H new ATOM 0 HG2 GLU A 58 9.474 5.868 -7.664 1.00 0.00 H new ATOM 0 HG3 GLU A 58 10.326 6.641 -8.986 1.00 0.00 H new ATOM 854 N ASP A 59 11.662 5.997 -3.713 1.00 0.00 N ATOM 855 CA ASP A 59 12.042 6.632 -2.409 1.00 0.00 C ATOM 856 C ASP A 59 12.548 5.563 -1.436 1.00 0.00 C ATOM 857 O ASP A 59 12.336 5.656 -0.244 1.00 0.00 O ATOM 858 CB ASP A 59 10.815 7.323 -1.815 1.00 0.00 C ATOM 859 CG ASP A 59 10.505 8.585 -2.625 1.00 0.00 C ATOM 860 OD1 ASP A 59 11.080 8.696 -3.694 1.00 0.00 O ATOM 861 OD2 ASP A 59 9.711 9.366 -2.126 1.00 0.00 O ATOM 0 H ASP A 59 10.891 5.331 -3.663 1.00 0.00 H new ATOM 0 HA ASP A 59 12.834 7.362 -2.577 1.00 0.00 H new ATOM 0 HB2 ASP A 59 9.960 6.648 -1.830 1.00 0.00 H new ATOM 0 HB3 ASP A 59 10.998 7.582 -0.772 1.00 0.00 H new ATOM 866 N CYS A 60 13.205 4.571 -1.969 1.00 0.00 N ATOM 867 CA CYS A 60 13.728 3.482 -1.092 1.00 0.00 C ATOM 868 C CYS A 60 15.205 3.755 -0.732 1.00 0.00 C ATOM 869 O CYS A 60 15.871 4.522 -1.400 1.00 0.00 O ATOM 870 CB CYS A 60 13.623 2.161 -1.846 1.00 0.00 C ATOM 871 SG CYS A 60 12.308 1.029 -1.349 1.00 0.00 S ATOM 0 H CYS A 60 13.402 4.466 -2.964 1.00 0.00 H new ATOM 0 HA CYS A 60 13.146 3.439 -0.172 1.00 0.00 H new ATOM 0 HB2 CYS A 60 13.493 2.386 -2.905 1.00 0.00 H new ATOM 0 HB3 CYS A 60 14.574 1.638 -1.746 1.00 0.00 H new