USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=10 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= 0.101 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= -3.6 K(o=-3.6,f=-5.3!) USER MOD Single : A 11 GLN :FLIP amide:sc= -0.0378 F(o=-1.5!,f=-0.038) USER MOD Single : A 13 THR OG1 : rot 170:sc= 0.282 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.141 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 178:sc= 0.402 (180deg=0.373) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.0037 USER MOD Single : A 34 LYS NZ :NH3+ -152:sc= -0.036 (180deg=-0.348) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 ASN :FLIP amide:sc= -1.4 F(o=-5!,f=-1.4) USER MOD Single : A 56 LYS NZ :NH3+ 165:sc= 0.18 (180deg=0.122) USER MOD ----------------------------------------------------------------- ATOM 65 N CYS A 5 -8.172 9.279 -0.856 1.00 0.00 N ATOM 66 CA CYS A 5 -7.601 9.750 0.442 1.00 0.00 C ATOM 67 C CYS A 5 -6.872 11.085 0.246 1.00 0.00 C ATOM 68 O CYS A 5 -6.976 11.701 -0.796 1.00 0.00 O ATOM 69 CB CYS A 5 -6.627 8.698 0.970 1.00 0.00 C ATOM 70 SG CYS A 5 -7.201 6.982 0.983 1.00 0.00 S ATOM 0 HA CYS A 5 -8.407 9.897 1.160 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.718 8.747 0.371 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -6.352 8.971 1.989 1.00 0.00 H new ATOM 75 N THR A 6 -6.147 11.498 1.253 1.00 0.00 N ATOM 76 CA THR A 6 -5.414 12.795 1.153 1.00 0.00 C ATOM 77 C THR A 6 -3.920 12.564 0.903 1.00 0.00 C ATOM 78 O THR A 6 -3.463 12.593 -0.222 1.00 0.00 O ATOM 79 CB THR A 6 -5.592 13.565 2.463 1.00 0.00 C ATOM 80 OG1 THR A 6 -5.743 12.556 3.459 1.00 0.00 O ATOM 81 CG2 THR A 6 -6.900 14.349 2.482 1.00 0.00 C ATOM 0 H THR A 6 -6.031 10.998 2.134 1.00 0.00 H new ATOM 0 HA THR A 6 -5.819 13.363 0.316 1.00 0.00 H new ATOM 0 HB THR A 6 -4.757 14.251 2.606 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.861 12.977 4.336 1.00 0.00 H new ATOM 0 HG21 THR A 6 -6.991 14.883 3.428 1.00 0.00 H new ATOM 0 HG22 THR A 6 -6.907 15.064 1.660 1.00 0.00 H new ATOM 0 HG23 THR A 6 -7.738 13.661 2.372 1.00 0.00 H new ATOM 89 N LYS A 7 -3.193 12.340 1.965 1.00 0.00 N ATOM 90 CA LYS A 7 -1.720 12.122 1.824 1.00 0.00 C ATOM 91 C LYS A 7 -1.420 11.192 0.612 1.00 0.00 C ATOM 92 O LYS A 7 -2.210 10.324 0.299 1.00 0.00 O ATOM 93 CB LYS A 7 -1.204 11.466 3.103 1.00 0.00 C ATOM 94 CG LYS A 7 -1.427 12.420 4.283 1.00 0.00 C ATOM 95 CD LYS A 7 -0.158 13.243 4.528 1.00 0.00 C ATOM 96 CE LYS A 7 0.778 12.462 5.454 1.00 0.00 C ATOM 97 NZ LYS A 7 2.032 13.228 5.697 1.00 0.00 N ATOM 0 H LYS A 7 -3.551 12.298 2.919 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.226 13.079 1.657 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.723 10.524 3.278 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.144 11.232 3.004 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.267 13.082 4.074 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.683 11.853 5.178 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.341 13.455 3.582 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.414 14.203 4.976 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.278 12.262 6.402 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.016 11.496 5.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.655 12.683 6.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.516 13.397 4.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.801 14.139 6.142 1.00 0.00 H new ATOM 111 N PRO A 8 -0.273 11.392 -0.051 1.00 0.00 N ATOM 112 CA PRO A 8 0.099 10.549 -1.202 1.00 0.00 C ATOM 113 C PRO A 8 0.249 9.085 -0.768 1.00 0.00 C ATOM 114 O PRO A 8 -0.014 8.746 0.366 1.00 0.00 O ATOM 115 CB PRO A 8 1.446 11.097 -1.687 1.00 0.00 C ATOM 116 CG PRO A 8 1.889 12.198 -0.679 1.00 0.00 C ATOM 117 CD PRO A 8 0.712 12.443 0.280 1.00 0.00 C ATOM 0 HA PRO A 8 -0.659 10.575 -1.984 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.189 10.301 -1.737 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.353 11.510 -2.691 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.774 11.880 -0.128 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.154 13.116 -1.204 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.029 12.374 1.321 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.290 13.438 0.141 1.00 0.00 H new ATOM 125 N ASN A 9 0.679 8.251 -1.682 1.00 0.00 N ATOM 126 CA ASN A 9 0.849 6.802 -1.340 1.00 0.00 C ATOM 127 C ASN A 9 -0.453 6.243 -0.749 1.00 0.00 C ATOM 128 O ASN A 9 -1.245 5.647 -1.453 1.00 0.00 O ATOM 129 CB ASN A 9 1.995 6.648 -0.326 1.00 0.00 C ATOM 130 CG ASN A 9 3.247 7.367 -0.843 1.00 0.00 C ATOM 131 OD1 ASN A 9 4.086 6.785 -1.507 1.00 0.00 O ATOM 132 ND2 ASN A 9 3.421 8.625 -0.549 1.00 0.00 N ATOM 0 H ASN A 9 0.918 8.505 -2.641 1.00 0.00 H new ATOM 0 HA ASN A 9 1.089 6.244 -2.245 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.698 7.063 0.637 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.211 5.592 -0.166 1.00 0.00 H new ATOM 0 HD21 ASN A 9 4.255 9.114 -0.875 1.00 0.00 H new ATOM 0 HD22 ASN A 9 2.723 9.120 0.007 1.00 0.00 H new ATOM 139 N GLU A 10 -0.651 6.441 0.526 1.00 0.00 N ATOM 140 CA GLU A 10 -1.899 5.929 1.156 1.00 0.00 C ATOM 141 C GLU A 10 -3.113 6.399 0.352 1.00 0.00 C ATOM 142 O GLU A 10 -3.458 7.564 0.369 1.00 0.00 O ATOM 143 CB GLU A 10 -1.992 6.462 2.585 1.00 0.00 C ATOM 144 CG GLU A 10 -0.868 5.848 3.422 1.00 0.00 C ATOM 145 CD GLU A 10 -0.071 6.967 4.096 1.00 0.00 C ATOM 146 OE1 GLU A 10 0.865 7.423 3.460 1.00 0.00 O ATOM 147 OE2 GLU A 10 -0.442 7.299 5.211 1.00 0.00 O ATOM 0 H GLU A 10 -0.010 6.929 1.152 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.882 4.839 1.171 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.912 7.549 2.587 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.961 6.213 3.017 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.284 5.178 4.174 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.213 5.249 2.789 1.00 0.00 H new ATOM 154 N GLN A 11 -3.732 5.478 -0.338 1.00 0.00 N ATOM 155 CA GLN A 11 -4.921 5.838 -1.159 1.00 0.00 C ATOM 156 C GLN A 11 -6.034 4.818 -0.929 1.00 0.00 C ATOM 157 O GLN A 11 -5.802 3.752 -0.395 1.00 0.00 O ATOM 158 CB GLN A 11 -4.527 5.847 -2.634 1.00 0.00 C ATOM 159 CG GLN A 11 -5.356 6.901 -3.366 1.00 0.00 C ATOM 160 CD GLN A 11 -5.243 6.677 -4.875 1.00 0.00 C ATOM 161 OE1 GLN A 11 -4.412 5.773 -5.321 1.00 0.00 O flip ATOM 162 NE2 GLN A 11 -5.908 7.321 -5.662 1.00 0.00 N flip ATOM 0 H GLN A 11 -3.465 4.494 -0.368 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.279 6.826 -0.870 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.464 6.066 -2.738 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.695 4.864 -3.074 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.399 6.840 -3.055 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.004 7.900 -3.108 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.559 8.028 -5.321 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.815 7.154 -6.664 1.00 0.00 H new ATOM 171 N TRP A 12 -7.215 5.164 -1.338 1.00 0.00 N ATOM 172 CA TRP A 12 -8.355 4.231 -1.139 1.00 0.00 C ATOM 173 C TRP A 12 -8.103 2.898 -1.827 1.00 0.00 C ATOM 174 O TRP A 12 -7.598 2.851 -2.932 1.00 0.00 O ATOM 175 CB TRP A 12 -9.611 4.835 -1.735 1.00 0.00 C ATOM 176 CG TRP A 12 -10.732 3.793 -1.664 1.00 0.00 C ATOM 177 CD1 TRP A 12 -11.116 3.021 -2.681 1.00 0.00 C ATOM 178 CD2 TRP A 12 -11.462 3.559 -0.600 1.00 0.00 C ATOM 179 NE1 TRP A 12 -12.135 2.309 -2.166 1.00 0.00 N ATOM 180 CE2 TRP A 12 -12.418 2.596 -0.852 1.00 0.00 C ATOM 181 CE3 TRP A 12 -11.363 4.124 0.653 1.00 0.00 C ATOM 182 CZ2 TRP A 12 -13.281 2.207 0.146 1.00 0.00 C ATOM 183 CZ3 TRP A 12 -12.223 3.733 1.655 1.00 0.00 C ATOM 184 CH2 TRP A 12 -13.184 2.775 1.402 1.00 0.00 C ATOM 0 H TRP A 12 -7.443 6.045 -1.799 1.00 0.00 H new ATOM 0 HA TRP A 12 -8.469 4.067 -0.067 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -9.895 5.735 -1.189 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -9.435 5.132 -2.769 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -10.707 2.978 -3.680 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -12.653 1.615 -2.705 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -10.611 4.874 0.849 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -14.034 1.458 -0.052 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -12.146 4.175 2.637 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -13.861 2.469 2.186 1.00 0.00 H new ATOM 195 N THR A 13 -8.459 1.840 -1.154 1.00 0.00 N ATOM 196 CA THR A 13 -8.292 0.501 -1.768 1.00 0.00 C ATOM 197 C THR A 13 -9.488 -0.383 -1.392 1.00 0.00 C ATOM 198 O THR A 13 -9.840 -0.496 -0.236 1.00 0.00 O ATOM 199 CB THR A 13 -6.990 -0.145 -1.281 1.00 0.00 C ATOM 200 OG1 THR A 13 -7.164 -1.537 -1.527 1.00 0.00 O ATOM 201 CG2 THR A 13 -6.823 -0.025 0.231 1.00 0.00 C ATOM 0 H THR A 13 -8.855 1.847 -0.214 1.00 0.00 H new ATOM 0 HA THR A 13 -8.244 0.606 -2.852 1.00 0.00 H new ATOM 0 HB THR A 13 -6.140 0.326 -1.775 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.312 -2.002 -1.391 1.00 0.00 H new ATOM 0 HG21 THR A 13 -5.887 -0.496 0.532 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.806 1.028 0.513 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.656 -0.521 0.730 1.00 0.00 H new ATOM 209 N LYS A 14 -10.098 -0.976 -2.374 1.00 0.00 N ATOM 210 CA LYS A 14 -11.267 -1.845 -2.075 1.00 0.00 C ATOM 211 C LYS A 14 -10.797 -3.154 -1.435 1.00 0.00 C ATOM 212 O LYS A 14 -11.589 -3.915 -0.915 1.00 0.00 O ATOM 213 CB LYS A 14 -12.018 -2.127 -3.370 1.00 0.00 C ATOM 214 CG LYS A 14 -12.334 -0.798 -4.054 1.00 0.00 C ATOM 215 CD LYS A 14 -13.634 -0.935 -4.846 1.00 0.00 C ATOM 216 CE LYS A 14 -13.824 0.311 -5.714 1.00 0.00 C ATOM 217 NZ LYS A 14 -15.040 0.175 -6.566 1.00 0.00 N ATOM 0 H LYS A 14 -9.844 -0.900 -3.359 1.00 0.00 H new ATOM 0 HA LYS A 14 -11.932 -1.340 -1.374 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.416 -2.756 -4.026 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -12.938 -2.673 -3.162 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -12.429 -0.007 -3.311 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.518 -0.515 -4.719 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -13.602 -1.827 -5.471 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -14.478 -1.052 -4.166 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -13.914 1.193 -5.080 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.947 0.460 -6.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -15.153 1.029 -7.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -14.939 -0.655 -7.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -15.877 0.055 -5.960 1.00 0.00 H new ATOM 231 N CYS A 15 -9.513 -3.388 -1.489 1.00 0.00 N ATOM 232 CA CYS A 15 -8.962 -4.629 -0.879 1.00 0.00 C ATOM 233 C CYS A 15 -7.604 -4.338 -0.231 1.00 0.00 C ATOM 234 O CYS A 15 -6.597 -4.265 -0.905 1.00 0.00 O ATOM 235 CB CYS A 15 -8.782 -5.684 -1.963 1.00 0.00 C ATOM 236 SG CYS A 15 -7.365 -6.802 -1.799 1.00 0.00 S ATOM 0 H CYS A 15 -8.826 -2.775 -1.928 1.00 0.00 H new ATOM 0 HA CYS A 15 -9.653 -4.990 -0.117 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -9.688 -6.289 -2.000 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.701 -5.173 -2.922 1.00 0.00 H new ATOM 241 N GLY A 16 -7.608 -4.177 1.063 1.00 0.00 N ATOM 242 CA GLY A 16 -6.325 -3.891 1.766 1.00 0.00 C ATOM 243 C GLY A 16 -5.625 -5.196 2.155 1.00 0.00 C ATOM 244 O GLY A 16 -5.785 -6.206 1.498 1.00 0.00 O ATOM 0 H GLY A 16 -8.434 -4.230 1.659 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -5.674 -3.300 1.121 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.517 -3.294 2.658 1.00 0.00 H new ATOM 248 N GLY A 17 -4.865 -5.143 3.218 1.00 0.00 N ATOM 249 CA GLY A 17 -4.142 -6.367 3.672 1.00 0.00 C ATOM 250 C GLY A 17 -2.670 -6.293 3.270 1.00 0.00 C ATOM 251 O GLY A 17 -1.985 -5.338 3.582 1.00 0.00 O ATOM 0 H GLY A 17 -4.715 -4.311 3.788 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.226 -6.467 4.754 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.602 -7.253 3.234 1.00 0.00 H new ATOM 255 N CYS A 18 -2.211 -7.301 2.581 1.00 0.00 N ATOM 256 CA CYS A 18 -0.783 -7.300 2.149 1.00 0.00 C ATOM 257 C CYS A 18 -0.636 -6.517 0.841 1.00 0.00 C ATOM 258 O CYS A 18 -1.598 -6.314 0.125 1.00 0.00 O ATOM 259 CB CYS A 18 -0.324 -8.741 1.934 1.00 0.00 C ATOM 260 SG CYS A 18 -1.100 -10.021 2.950 1.00 0.00 S ATOM 0 H CYS A 18 -2.755 -8.117 2.300 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.172 -6.828 2.918 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.490 -8.995 0.887 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.752 -8.781 2.105 1.00 0.00 H new ATOM 265 N GLU A 19 0.563 -6.091 0.557 1.00 0.00 N ATOM 266 CA GLU A 19 0.782 -5.320 -0.700 1.00 0.00 C ATOM 267 C GLU A 19 2.196 -5.564 -1.237 1.00 0.00 C ATOM 268 O GLU A 19 2.780 -6.605 -1.007 1.00 0.00 O ATOM 269 CB GLU A 19 0.591 -3.829 -0.409 1.00 0.00 C ATOM 270 CG GLU A 19 -0.094 -3.168 -1.608 1.00 0.00 C ATOM 271 CD GLU A 19 -1.597 -3.443 -1.544 1.00 0.00 C ATOM 272 OE1 GLU A 19 -2.173 -3.070 -0.534 1.00 0.00 O ATOM 273 OE2 GLU A 19 -2.087 -4.007 -2.508 1.00 0.00 O ATOM 0 H GLU A 19 1.392 -6.240 1.132 1.00 0.00 H new ATOM 0 HA GLU A 19 0.064 -5.648 -1.452 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.012 -3.695 0.489 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.555 -3.357 -0.219 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.092 -2.094 -1.601 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.320 -3.557 -2.538 1.00 0.00 H new ATOM 280 N GLY A 20 2.717 -4.597 -1.944 1.00 0.00 N ATOM 281 CA GLY A 20 4.087 -4.761 -2.506 1.00 0.00 C ATOM 282 C GLY A 20 5.144 -4.344 -1.483 1.00 0.00 C ATOM 283 O GLY A 20 4.838 -3.698 -0.499 1.00 0.00 O ATOM 0 H GLY A 20 2.259 -3.710 -2.155 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.244 -5.800 -2.796 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.190 -4.159 -3.409 1.00 0.00 H new ATOM 287 N THR A 21 6.368 -4.727 -1.737 1.00 0.00 N ATOM 288 CA THR A 21 7.465 -4.358 -0.796 1.00 0.00 C ATOM 289 C THR A 21 8.717 -3.984 -1.585 1.00 0.00 C ATOM 290 O THR A 21 8.735 -4.061 -2.798 1.00 0.00 O ATOM 291 CB THR A 21 7.767 -5.548 0.118 1.00 0.00 C ATOM 292 OG1 THR A 21 8.035 -6.628 -0.770 1.00 0.00 O ATOM 293 CG2 THR A 21 6.533 -5.972 0.911 1.00 0.00 C ATOM 0 H THR A 21 6.653 -5.275 -2.549 1.00 0.00 H new ATOM 0 HA THR A 21 7.156 -3.504 -0.193 1.00 0.00 H new ATOM 0 HB THR A 21 8.571 -5.293 0.808 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.241 -7.434 -0.252 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.784 -6.819 1.549 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.194 -5.140 1.529 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.739 -6.260 0.222 1.00 0.00 H new ATOM 301 N CYS A 22 9.741 -3.587 -0.885 1.00 0.00 N ATOM 302 CA CYS A 22 10.990 -3.206 -1.591 1.00 0.00 C ATOM 303 C CYS A 22 11.688 -4.460 -2.110 1.00 0.00 C ATOM 304 O CYS A 22 12.814 -4.409 -2.567 1.00 0.00 O ATOM 305 CB CYS A 22 11.910 -2.465 -0.626 1.00 0.00 C ATOM 306 SG CYS A 22 13.026 -1.235 -1.329 1.00 0.00 S ATOM 0 H CYS A 22 9.767 -3.511 0.132 1.00 0.00 H new ATOM 0 HA CYS A 22 10.750 -2.557 -2.433 1.00 0.00 H new ATOM 0 HB2 CYS A 22 11.288 -1.970 0.120 1.00 0.00 H new ATOM 0 HB3 CYS A 22 12.512 -3.205 -0.098 1.00 0.00 H new ATOM 311 N ALA A 23 10.996 -5.565 -2.022 1.00 0.00 N ATOM 312 CA ALA A 23 11.588 -6.848 -2.497 1.00 0.00 C ATOM 313 C ALA A 23 10.542 -7.686 -3.250 1.00 0.00 C ATOM 314 O ALA A 23 10.879 -8.654 -3.902 1.00 0.00 O ATOM 315 CB ALA A 23 12.089 -7.631 -1.287 1.00 0.00 C ATOM 0 H ALA A 23 10.051 -5.634 -1.644 1.00 0.00 H new ATOM 0 HA ALA A 23 12.410 -6.631 -3.179 1.00 0.00 H new ATOM 0 HB1 ALA A 23 12.525 -8.573 -1.619 1.00 0.00 H new ATOM 0 HB2 ALA A 23 12.844 -7.046 -0.762 1.00 0.00 H new ATOM 0 HB3 ALA A 23 11.256 -7.834 -0.614 1.00 0.00 H new ATOM 321 N GLN A 24 9.296 -7.299 -3.148 1.00 0.00 N ATOM 322 CA GLN A 24 8.233 -8.075 -3.852 1.00 0.00 C ATOM 323 C GLN A 24 7.043 -7.167 -4.170 1.00 0.00 C ATOM 324 O GLN A 24 6.135 -7.037 -3.377 1.00 0.00 O ATOM 325 CB GLN A 24 7.763 -9.220 -2.949 1.00 0.00 C ATOM 326 CG GLN A 24 8.897 -10.237 -2.778 1.00 0.00 C ATOM 327 CD GLN A 24 8.326 -11.534 -2.203 1.00 0.00 C ATOM 328 OE1 GLN A 24 8.326 -11.748 -1.007 1.00 0.00 O ATOM 329 NE2 GLN A 24 7.831 -12.424 -3.019 1.00 0.00 N ATOM 0 H GLN A 24 8.972 -6.491 -2.616 1.00 0.00 H new ATOM 0 HA GLN A 24 8.639 -8.474 -4.782 1.00 0.00 H new ATOM 0 HB2 GLN A 24 7.461 -8.830 -1.977 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.889 -9.704 -3.384 1.00 0.00 H new ATOM 0 HG2 GLN A 24 9.376 -10.430 -3.738 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.663 -9.837 -2.114 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.829 -12.249 -4.024 1.00 0.00 H new ATOM 0 HE22 GLN A 24 7.446 -13.294 -2.652 1.00 0.00 H new ATOM 338 N LYS A 25 7.079 -6.555 -5.325 1.00 0.00 N ATOM 339 CA LYS A 25 5.950 -5.655 -5.714 1.00 0.00 C ATOM 340 C LYS A 25 4.610 -6.310 -5.357 1.00 0.00 C ATOM 341 O LYS A 25 3.631 -5.635 -5.111 1.00 0.00 O ATOM 342 CB LYS A 25 6.009 -5.403 -7.221 1.00 0.00 C ATOM 343 CG LYS A 25 5.075 -4.242 -7.578 1.00 0.00 C ATOM 344 CD LYS A 25 5.841 -2.921 -7.461 1.00 0.00 C ATOM 345 CE LYS A 25 6.511 -2.609 -8.801 1.00 0.00 C ATOM 346 NZ LYS A 25 7.429 -1.443 -8.666 1.00 0.00 N ATOM 0 H LYS A 25 7.831 -6.637 -6.009 1.00 0.00 H new ATOM 0 HA LYS A 25 6.038 -4.711 -5.176 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.030 -5.169 -7.522 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.715 -6.302 -7.763 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.693 -4.366 -8.592 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.213 -4.236 -6.911 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.161 -2.115 -7.184 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.591 -2.990 -6.673 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.068 -3.480 -9.147 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.752 -2.396 -9.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.901 -1.266 -9.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.884 -0.602 -8.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.144 -1.647 -7.939 1.00 0.00 H new ATOM 360 N ILE A 26 4.601 -7.616 -5.344 1.00 0.00 N ATOM 361 CA ILE A 26 3.347 -8.344 -5.000 1.00 0.00 C ATOM 362 C ILE A 26 3.673 -9.533 -4.088 1.00 0.00 C ATOM 363 O ILE A 26 4.234 -10.518 -4.526 1.00 0.00 O ATOM 364 CB ILE A 26 2.702 -8.846 -6.290 1.00 0.00 C ATOM 365 CG1 ILE A 26 2.531 -7.667 -7.256 1.00 0.00 C ATOM 366 CG2 ILE A 26 1.328 -9.450 -5.977 1.00 0.00 C ATOM 367 CD1 ILE A 26 1.824 -8.150 -8.523 1.00 0.00 C ATOM 0 H ILE A 26 5.404 -8.208 -5.556 1.00 0.00 H new ATOM 0 HA ILE A 26 2.662 -7.676 -4.478 1.00 0.00 H new ATOM 0 HB ILE A 26 3.336 -9.608 -6.744 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.952 -6.875 -6.782 1.00 0.00 H new ATOM 0 HG13 ILE A 26 3.504 -7.244 -7.507 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.869 -9.808 -6.899 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.446 -10.283 -5.284 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.691 -8.690 -5.526 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.701 -7.314 -9.212 1.00 0.00 H new ATOM 0 HD12 ILE A 26 2.421 -8.928 -8.999 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.845 -8.553 -8.262 1.00 0.00 H new ATOM 379 N VAL A 27 3.313 -9.413 -2.840 1.00 0.00 N ATOM 380 CA VAL A 27 3.599 -10.523 -1.886 1.00 0.00 C ATOM 381 C VAL A 27 2.336 -11.426 -1.719 1.00 0.00 C ATOM 382 O VAL A 27 1.281 -10.926 -1.383 1.00 0.00 O ATOM 383 CB VAL A 27 3.961 -9.913 -0.532 1.00 0.00 C ATOM 384 CG1 VAL A 27 2.715 -9.269 0.083 1.00 0.00 C ATOM 385 CG2 VAL A 27 4.464 -11.016 0.396 1.00 0.00 C ATOM 0 H VAL A 27 2.838 -8.603 -2.442 1.00 0.00 H new ATOM 0 HA VAL A 27 4.420 -11.131 -2.266 1.00 0.00 H new ATOM 0 HB VAL A 27 4.737 -9.159 -0.665 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.970 -8.833 1.049 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.344 -8.488 -0.581 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.943 -10.027 0.219 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.724 -10.587 1.364 1.00 0.00 H new ATOM 0 HG22 VAL A 27 3.683 -11.764 0.529 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.345 -11.486 -0.041 1.00 0.00 H new ATOM 395 N PRO A 28 2.451 -12.743 -1.956 1.00 0.00 N ATOM 396 CA PRO A 28 1.292 -13.635 -1.802 1.00 0.00 C ATOM 397 C PRO A 28 0.797 -13.631 -0.350 1.00 0.00 C ATOM 398 O PRO A 28 1.492 -13.188 0.543 1.00 0.00 O ATOM 399 CB PRO A 28 1.794 -15.032 -2.186 1.00 0.00 C ATOM 400 CG PRO A 28 3.309 -14.907 -2.521 1.00 0.00 C ATOM 401 CD PRO A 28 3.691 -13.422 -2.388 1.00 0.00 C ATOM 0 HA PRO A 28 0.456 -13.317 -2.425 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.639 -15.734 -1.367 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.242 -15.416 -3.044 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.904 -15.518 -1.842 1.00 0.00 H new ATOM 0 HG3 PRO A 28 3.509 -15.266 -3.531 1.00 0.00 H new ATOM 0 HD2 PRO A 28 4.490 -13.284 -1.660 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.051 -13.021 -3.336 1.00 0.00 H new ATOM 409 N CYS A 29 -0.395 -14.122 -0.145 1.00 0.00 N ATOM 410 CA CYS A 29 -0.944 -14.153 1.241 1.00 0.00 C ATOM 411 C CYS A 29 -2.160 -15.081 1.309 1.00 0.00 C ATOM 412 O CYS A 29 -3.107 -14.922 0.565 1.00 0.00 O ATOM 413 CB CYS A 29 -1.358 -12.740 1.648 1.00 0.00 C ATOM 414 SG CYS A 29 -0.109 -11.712 2.457 1.00 0.00 S ATOM 0 H CYS A 29 -1.007 -14.499 -0.869 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.178 -14.526 1.921 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.698 -12.217 0.754 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.215 -12.819 2.317 1.00 0.00 H new ATOM 419 N THR A 30 -2.108 -16.029 2.202 1.00 0.00 N ATOM 420 CA THR A 30 -3.254 -16.976 2.333 1.00 0.00 C ATOM 421 C THR A 30 -4.516 -16.220 2.762 1.00 0.00 C ATOM 422 O THR A 30 -5.611 -16.743 2.689 1.00 0.00 O ATOM 423 CB THR A 30 -2.912 -18.038 3.381 1.00 0.00 C ATOM 424 OG1 THR A 30 -2.523 -17.298 4.535 1.00 0.00 O ATOM 425 CG2 THR A 30 -1.677 -18.840 2.981 1.00 0.00 C ATOM 0 H THR A 30 -1.330 -16.190 2.842 1.00 0.00 H new ATOM 0 HA THR A 30 -3.438 -17.453 1.370 1.00 0.00 H new ATOM 0 HB THR A 30 -3.756 -18.714 3.516 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.288 -17.918 5.257 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.463 -19.585 3.747 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.860 -19.340 2.030 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.824 -18.169 2.879 1.00 0.00 H new ATOM 433 N ARG A 31 -4.335 -15.004 3.201 1.00 0.00 N ATOM 434 CA ARG A 31 -5.514 -14.201 3.636 1.00 0.00 C ATOM 435 C ARG A 31 -6.409 -13.894 2.432 1.00 0.00 C ATOM 436 O ARG A 31 -6.431 -14.637 1.472 1.00 0.00 O ATOM 437 CB ARG A 31 -5.024 -12.896 4.263 1.00 0.00 C ATOM 438 CG ARG A 31 -4.079 -13.222 5.419 1.00 0.00 C ATOM 439 CD ARG A 31 -4.060 -12.046 6.399 1.00 0.00 C ATOM 440 NE ARG A 31 -3.638 -10.815 5.670 1.00 0.00 N ATOM 441 CZ ARG A 31 -4.526 -10.115 5.013 1.00 0.00 C ATOM 442 NH1 ARG A 31 -5.725 -9.982 5.514 1.00 0.00 N ATOM 443 NH2 ARG A 31 -4.183 -9.567 3.879 1.00 0.00 N ATOM 0 H ARG A 31 -3.432 -14.536 3.277 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.091 -14.766 4.368 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.511 -12.290 3.517 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -5.870 -12.310 4.622 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -4.406 -14.129 5.927 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.075 -13.412 5.041 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -5.048 -11.904 6.837 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.374 -12.251 7.221 1.00 0.00 H new ATOM 0 HE ARG A 31 -2.662 -10.521 5.684 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.957 -10.421 6.405 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.429 -9.439 5.014 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -3.236 -9.688 3.520 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -4.862 -9.017 3.352 1.00 0.00 H new ATOM 457 N GLU A 32 -7.133 -12.803 2.512 1.00 0.00 N ATOM 458 CA GLU A 32 -8.036 -12.429 1.381 1.00 0.00 C ATOM 459 C GLU A 32 -7.850 -10.954 1.022 1.00 0.00 C ATOM 460 O GLU A 32 -7.154 -10.623 0.083 1.00 0.00 O ATOM 461 CB GLU A 32 -9.486 -12.667 1.803 1.00 0.00 C ATOM 462 CG GLU A 32 -9.681 -14.149 2.125 1.00 0.00 C ATOM 463 CD GLU A 32 -9.573 -14.964 0.836 1.00 0.00 C ATOM 464 OE1 GLU A 32 -10.565 -14.988 0.128 1.00 0.00 O ATOM 465 OE2 GLU A 32 -8.505 -15.518 0.633 1.00 0.00 O ATOM 0 H GLU A 32 -7.137 -12.161 3.305 1.00 0.00 H new ATOM 0 HA GLU A 32 -7.793 -13.038 0.511 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -9.728 -12.059 2.675 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -10.164 -12.364 1.005 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -8.929 -14.479 2.842 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -10.655 -14.307 2.589 1.00 0.00 H new ATOM 472 N CYS A 33 -8.470 -10.100 1.788 1.00 0.00 N ATOM 473 CA CYS A 33 -8.358 -8.635 1.510 1.00 0.00 C ATOM 474 C CYS A 33 -9.019 -7.838 2.640 1.00 0.00 C ATOM 475 O CYS A 33 -10.227 -7.845 2.777 1.00 0.00 O ATOM 476 CB CYS A 33 -9.079 -8.320 0.193 1.00 0.00 C ATOM 477 SG CYS A 33 -8.179 -8.596 -1.355 1.00 0.00 S ATOM 0 H CYS A 33 -9.047 -10.348 2.591 1.00 0.00 H new ATOM 0 HA CYS A 33 -7.305 -8.361 1.440 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -9.991 -8.916 0.160 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -9.383 -7.274 0.221 1.00 0.00 H new ATOM 482 N LYS A 34 -8.221 -7.166 3.430 1.00 0.00 N ATOM 483 CA LYS A 34 -8.817 -6.365 4.541 1.00 0.00 C ATOM 484 C LYS A 34 -9.989 -5.530 3.983 1.00 0.00 C ATOM 485 O LYS A 34 -10.043 -5.266 2.798 1.00 0.00 O ATOM 486 CB LYS A 34 -7.745 -5.434 5.113 1.00 0.00 C ATOM 487 CG LYS A 34 -7.155 -6.060 6.381 1.00 0.00 C ATOM 488 CD LYS A 34 -6.038 -5.158 6.911 1.00 0.00 C ATOM 489 CE LYS A 34 -6.312 -4.830 8.380 1.00 0.00 C ATOM 490 NZ LYS A 34 -7.558 -4.025 8.513 1.00 0.00 N ATOM 0 H LYS A 34 -7.204 -7.136 3.357 1.00 0.00 H new ATOM 0 HA LYS A 34 -9.183 -7.024 5.328 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -6.959 -5.269 4.376 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -8.177 -4.460 5.342 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -7.931 -6.181 7.137 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -6.764 -7.054 6.163 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -5.074 -5.656 6.811 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -5.986 -4.241 6.325 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -6.406 -5.753 8.953 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -5.470 -4.279 8.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -7.496 -3.428 9.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -7.673 -3.422 7.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -8.376 -4.662 8.597 1.00 0.00 H new ATOM 504 N PRO A 35 -10.916 -5.126 4.843 1.00 0.00 N ATOM 505 CA PRO A 35 -12.065 -4.331 4.391 1.00 0.00 C ATOM 506 C PRO A 35 -11.584 -3.052 3.663 1.00 0.00 C ATOM 507 O PRO A 35 -10.450 -2.645 3.809 1.00 0.00 O ATOM 508 CB PRO A 35 -12.831 -3.966 5.670 1.00 0.00 C ATOM 509 CG PRO A 35 -12.071 -4.613 6.869 1.00 0.00 C ATOM 510 CD PRO A 35 -10.890 -5.413 6.289 1.00 0.00 C ATOM 0 HA PRO A 35 -12.689 -4.880 3.686 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -12.886 -2.884 5.789 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -13.856 -4.334 5.622 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -11.714 -3.846 7.556 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -12.734 -5.265 7.437 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -9.945 -5.105 6.737 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -11.001 -6.480 6.483 1.00 0.00 H new ATOM 518 N PRO A 36 -12.471 -2.441 2.887 1.00 0.00 N ATOM 519 CA PRO A 36 -12.133 -1.212 2.148 1.00 0.00 C ATOM 520 C PRO A 36 -11.651 -0.107 3.098 1.00 0.00 C ATOM 521 O PRO A 36 -12.282 0.171 4.098 1.00 0.00 O ATOM 522 CB PRO A 36 -13.436 -0.783 1.470 1.00 0.00 C ATOM 523 CG PRO A 36 -14.521 -1.840 1.821 1.00 0.00 C ATOM 524 CD PRO A 36 -13.852 -2.918 2.688 1.00 0.00 C ATOM 0 HA PRO A 36 -11.327 -1.387 1.436 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.739 0.206 1.815 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.302 -0.717 0.390 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -15.349 -1.376 2.357 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -14.935 -2.280 0.914 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -14.370 -3.037 3.640 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -13.867 -3.889 2.193 1.00 0.00 H new ATOM 532 N ARG A 37 -10.548 0.504 2.751 1.00 0.00 N ATOM 533 CA ARG A 37 -10.000 1.599 3.612 1.00 0.00 C ATOM 534 C ARG A 37 -8.737 2.182 2.967 1.00 0.00 C ATOM 535 O ARG A 37 -8.171 1.595 2.069 1.00 0.00 O ATOM 536 CB ARG A 37 -9.652 1.030 4.992 1.00 0.00 C ATOM 537 CG ARG A 37 -8.852 2.069 5.783 1.00 0.00 C ATOM 538 CD ARG A 37 -8.859 1.685 7.264 1.00 0.00 C ATOM 539 NE ARG A 37 -10.045 2.302 7.918 1.00 0.00 N ATOM 540 CZ ARG A 37 -9.888 3.363 8.662 1.00 0.00 C ATOM 541 NH1 ARG A 37 -9.098 4.314 8.245 1.00 0.00 N ATOM 542 NH2 ARG A 37 -10.526 3.437 9.798 1.00 0.00 N ATOM 0 H ARG A 37 -10.004 0.295 1.914 1.00 0.00 H new ATOM 0 HA ARG A 37 -10.746 2.387 3.716 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -10.563 0.769 5.530 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -9.072 0.113 4.884 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.828 2.117 5.412 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -9.287 3.060 5.649 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -8.891 0.601 7.372 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -7.943 2.026 7.746 1.00 0.00 H new ATOM 0 HE ARG A 37 -10.973 1.899 7.786 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -8.615 4.221 7.351 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -8.963 5.151 8.813 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -11.135 2.673 10.091 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -10.415 4.258 10.392 1.00 0.00 H new ATOM 556 N CYS A 38 -8.336 3.339 3.419 1.00 0.00 N ATOM 557 CA CYS A 38 -7.094 3.955 2.857 1.00 0.00 C ATOM 558 C CYS A 38 -5.889 3.056 3.150 1.00 0.00 C ATOM 559 O CYS A 38 -5.701 2.612 4.265 1.00 0.00 O ATOM 560 CB CYS A 38 -6.882 5.327 3.495 1.00 0.00 C ATOM 561 SG CYS A 38 -7.885 6.695 2.863 1.00 0.00 S ATOM 0 H CYS A 38 -8.806 3.881 4.144 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.198 4.065 1.778 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.071 5.235 4.565 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.832 5.596 3.378 1.00 0.00 H new ATOM 566 N GLU A 39 -5.095 2.800 2.141 1.00 0.00 N ATOM 567 CA GLU A 39 -3.903 1.921 2.360 1.00 0.00 C ATOM 568 C GLU A 39 -2.907 2.052 1.201 1.00 0.00 C ATOM 569 O GLU A 39 -3.014 2.940 0.382 1.00 0.00 O ATOM 570 CB GLU A 39 -4.366 0.470 2.466 1.00 0.00 C ATOM 571 CG GLU A 39 -3.764 -0.158 3.726 1.00 0.00 C ATOM 572 CD GLU A 39 -4.119 -1.647 3.768 1.00 0.00 C ATOM 573 OE1 GLU A 39 -3.631 -2.344 2.893 1.00 0.00 O ATOM 574 OE2 GLU A 39 -4.857 -2.001 4.671 1.00 0.00 O ATOM 0 H GLU A 39 -5.215 3.153 1.192 1.00 0.00 H new ATOM 0 HA GLU A 39 -3.406 2.228 3.280 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -5.454 0.425 2.507 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -4.056 -0.089 1.583 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -2.682 -0.030 3.728 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -4.146 0.344 4.615 1.00 0.00 H new ATOM 581 N CYS A 40 -1.957 1.154 1.162 1.00 0.00 N ATOM 582 CA CYS A 40 -0.933 1.207 0.073 1.00 0.00 C ATOM 583 C CYS A 40 -1.486 0.593 -1.220 1.00 0.00 C ATOM 584 O CYS A 40 -2.494 -0.087 -1.206 1.00 0.00 O ATOM 585 CB CYS A 40 0.302 0.427 0.519 1.00 0.00 C ATOM 586 SG CYS A 40 1.909 1.010 -0.073 1.00 0.00 S ATOM 0 H CYS A 40 -1.845 0.392 1.830 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.673 2.247 -0.122 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.324 0.425 1.609 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.180 -0.608 0.201 1.00 0.00 H new ATOM 591 N ILE A 41 -0.804 0.847 -2.312 1.00 0.00 N ATOM 592 CA ILE A 41 -1.270 0.294 -3.626 1.00 0.00 C ATOM 593 C ILE A 41 -0.080 -0.248 -4.430 1.00 0.00 C ATOM 594 O ILE A 41 0.758 0.504 -4.883 1.00 0.00 O ATOM 595 CB ILE A 41 -1.944 1.412 -4.428 1.00 0.00 C ATOM 596 CG1 ILE A 41 -3.046 2.058 -3.579 1.00 0.00 C ATOM 597 CG2 ILE A 41 -2.560 0.819 -5.698 1.00 0.00 C ATOM 598 CD1 ILE A 41 -2.484 3.312 -2.896 1.00 0.00 C ATOM 0 H ILE A 41 0.047 1.408 -2.352 1.00 0.00 H new ATOM 0 HA ILE A 41 -1.973 -0.518 -3.440 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.205 2.167 -4.697 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -3.898 2.321 -4.206 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -3.407 1.352 -2.831 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -3.041 1.610 -6.273 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.778 0.357 -6.300 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -3.300 0.067 -5.426 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.262 3.776 -2.291 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -1.645 3.034 -2.258 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.144 4.018 -3.654 1.00 0.00 H new ATOM 610 N ALA A 42 -0.038 -1.541 -4.593 1.00 0.00 N ATOM 611 CA ALA A 42 1.087 -2.144 -5.371 1.00 0.00 C ATOM 612 C ALA A 42 0.873 -1.911 -6.869 1.00 0.00 C ATOM 613 O ALA A 42 1.811 -1.663 -7.603 1.00 0.00 O ATOM 614 CB ALA A 42 1.141 -3.646 -5.096 1.00 0.00 C ATOM 0 H ALA A 42 -0.724 -2.202 -4.227 1.00 0.00 H new ATOM 0 HA ALA A 42 2.024 -1.677 -5.067 1.00 0.00 H new ATOM 0 HB1 ALA A 42 1.960 -4.090 -5.661 1.00 0.00 H new ATOM 0 HB2 ALA A 42 1.301 -3.815 -4.031 1.00 0.00 H new ATOM 0 HB3 ALA A 42 0.200 -4.105 -5.399 1.00 0.00 H new ATOM 620 N SER A 43 -0.359 -1.992 -7.290 1.00 0.00 N ATOM 621 CA SER A 43 -0.659 -1.788 -8.738 1.00 0.00 C ATOM 622 C SER A 43 -0.144 -0.424 -9.205 1.00 0.00 C ATOM 623 O SER A 43 -0.087 -0.154 -10.389 1.00 0.00 O ATOM 624 CB SER A 43 -2.170 -1.858 -8.948 1.00 0.00 C ATOM 625 OG SER A 43 -2.560 -0.503 -9.106 1.00 0.00 O ATOM 0 H SER A 43 -1.167 -2.189 -6.700 1.00 0.00 H new ATOM 0 HA SER A 43 -0.162 -2.566 -9.317 1.00 0.00 H new ATOM 0 HB2 SER A 43 -2.423 -2.451 -9.827 1.00 0.00 H new ATOM 0 HB3 SER A 43 -2.670 -2.320 -8.097 1.00 0.00 H new ATOM 0 HG SER A 43 -3.528 -0.456 -9.249 1.00 0.00 H new ATOM 631 N ALA A 44 0.221 0.408 -8.266 1.00 0.00 N ATOM 632 CA ALA A 44 0.731 1.761 -8.644 1.00 0.00 C ATOM 633 C ALA A 44 2.260 1.768 -8.635 1.00 0.00 C ATOM 634 O ALA A 44 2.884 2.316 -9.522 1.00 0.00 O ATOM 635 CB ALA A 44 0.214 2.786 -7.640 1.00 0.00 C ATOM 0 H ALA A 44 0.189 0.214 -7.265 1.00 0.00 H new ATOM 0 HA ALA A 44 0.382 2.011 -9.646 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.582 3.776 -7.909 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -0.876 2.788 -7.651 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.566 2.527 -6.642 1.00 0.00 H new ATOM 641 N GLY A 45 2.826 1.155 -7.628 1.00 0.00 N ATOM 642 CA GLY A 45 4.318 1.109 -7.527 1.00 0.00 C ATOM 643 C GLY A 45 4.773 1.516 -6.123 1.00 0.00 C ATOM 644 O GLY A 45 5.916 1.877 -5.917 1.00 0.00 O ATOM 0 H GLY A 45 2.324 0.686 -6.874 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.673 0.104 -7.754 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.759 1.777 -8.267 1.00 0.00 H new ATOM 648 N PHE A 46 3.868 1.450 -5.185 1.00 0.00 N ATOM 649 CA PHE A 46 4.233 1.831 -3.789 1.00 0.00 C ATOM 650 C PHE A 46 4.737 0.606 -3.020 1.00 0.00 C ATOM 651 O PHE A 46 4.414 -0.518 -3.358 1.00 0.00 O ATOM 652 CB PHE A 46 3.001 2.394 -3.088 1.00 0.00 C ATOM 653 CG PHE A 46 2.616 3.729 -3.728 1.00 0.00 C ATOM 654 CD1 PHE A 46 3.336 4.874 -3.446 1.00 0.00 C ATOM 655 CD2 PHE A 46 1.543 3.808 -4.596 1.00 0.00 C ATOM 656 CE1 PHE A 46 2.986 6.080 -4.023 1.00 0.00 C ATOM 657 CE2 PHE A 46 1.194 5.015 -5.171 1.00 0.00 C ATOM 658 CZ PHE A 46 1.917 6.147 -4.884 1.00 0.00 C ATOM 0 H PHE A 46 2.902 1.152 -5.321 1.00 0.00 H new ATOM 0 HA PHE A 46 5.024 2.581 -3.818 1.00 0.00 H new ATOM 0 HB2 PHE A 46 2.173 1.690 -3.164 1.00 0.00 H new ATOM 0 HB3 PHE A 46 3.205 2.533 -2.026 1.00 0.00 H new ATOM 0 HD1 PHE A 46 4.177 4.826 -2.771 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.973 2.920 -4.826 1.00 0.00 H new ATOM 0 HE1 PHE A 46 3.553 6.971 -3.797 1.00 0.00 H new ATOM 0 HE2 PHE A 46 0.353 5.068 -5.846 1.00 0.00 H new ATOM 0 HZ PHE A 46 1.645 7.090 -5.335 1.00 0.00 H new ATOM 668 N VAL A 47 5.520 0.851 -2.001 1.00 0.00 N ATOM 669 CA VAL A 47 6.055 -0.286 -1.186 1.00 0.00 C ATOM 670 C VAL A 47 5.971 0.050 0.302 1.00 0.00 C ATOM 671 O VAL A 47 5.936 1.203 0.678 1.00 0.00 O ATOM 672 CB VAL A 47 7.512 -0.538 -1.570 1.00 0.00 C ATOM 673 CG1 VAL A 47 7.697 -0.238 -3.053 1.00 0.00 C ATOM 674 CG2 VAL A 47 8.429 0.379 -0.758 1.00 0.00 C ATOM 0 H VAL A 47 5.811 1.780 -1.698 1.00 0.00 H new ATOM 0 HA VAL A 47 5.461 -1.179 -1.382 1.00 0.00 H new ATOM 0 HB VAL A 47 7.764 -1.578 -1.363 1.00 0.00 H new ATOM 0 HG11 VAL A 47 8.735 -0.416 -3.333 1.00 0.00 H new ATOM 0 HG12 VAL A 47 7.046 -0.887 -3.639 1.00 0.00 H new ATOM 0 HG13 VAL A 47 7.442 0.804 -3.248 1.00 0.00 H new ATOM 0 HG21 VAL A 47 9.467 0.195 -1.036 1.00 0.00 H new ATOM 0 HG22 VAL A 47 8.178 1.420 -0.963 1.00 0.00 H new ATOM 0 HG23 VAL A 47 8.297 0.177 0.305 1.00 0.00 H new ATOM 684 N ARG A 48 5.944 -0.966 1.119 1.00 0.00 N ATOM 685 CA ARG A 48 5.863 -0.719 2.585 1.00 0.00 C ATOM 686 C ARG A 48 7.260 -0.757 3.211 1.00 0.00 C ATOM 687 O ARG A 48 7.914 -1.781 3.216 1.00 0.00 O ATOM 688 CB ARG A 48 4.985 -1.791 3.224 1.00 0.00 C ATOM 689 CG ARG A 48 3.639 -1.830 2.498 1.00 0.00 C ATOM 690 CD ARG A 48 2.617 -2.551 3.378 1.00 0.00 C ATOM 691 NE ARG A 48 2.044 -1.577 4.351 1.00 0.00 N ATOM 692 CZ ARG A 48 0.952 -1.883 4.995 1.00 0.00 C ATOM 693 NH1 ARG A 48 -0.048 -2.397 4.333 1.00 0.00 N ATOM 694 NH2 ARG A 48 0.895 -1.663 6.280 1.00 0.00 N ATOM 0 H ARG A 48 5.974 -1.946 0.839 1.00 0.00 H new ATOM 0 HA ARG A 48 5.431 0.267 2.758 1.00 0.00 H new ATOM 0 HB2 ARG A 48 5.474 -2.763 3.163 1.00 0.00 H new ATOM 0 HB3 ARG A 48 4.836 -1.574 4.282 1.00 0.00 H new ATOM 0 HG2 ARG A 48 3.300 -0.817 2.280 1.00 0.00 H new ATOM 0 HG3 ARG A 48 3.742 -2.344 1.542 1.00 0.00 H new ATOM 0 HD2 ARG A 48 1.825 -2.979 2.763 1.00 0.00 H new ATOM 0 HD3 ARG A 48 3.092 -3.377 3.907 1.00 0.00 H new ATOM 0 HE ARG A 48 2.502 -0.680 4.511 1.00 0.00 H new ATOM 0 HH11 ARG A 48 0.032 -2.553 3.328 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -0.910 -2.642 4.820 1.00 0.00 H new ATOM 0 HH21 ARG A 48 1.696 -1.258 6.764 1.00 0.00 H new ATOM 0 HH22 ARG A 48 0.049 -1.896 6.800 1.00 0.00 H new ATOM 708 N ASP A 49 7.688 0.363 3.726 1.00 0.00 N ATOM 709 CA ASP A 49 9.037 0.411 4.359 1.00 0.00 C ATOM 710 C ASP A 49 9.030 -0.394 5.657 1.00 0.00 C ATOM 711 O ASP A 49 8.009 -0.515 6.306 1.00 0.00 O ATOM 712 CB ASP A 49 9.396 1.860 4.665 1.00 0.00 C ATOM 713 CG ASP A 49 10.917 1.992 4.757 1.00 0.00 C ATOM 714 OD1 ASP A 49 11.434 1.598 5.790 1.00 0.00 O ATOM 715 OD2 ASP A 49 11.477 2.481 3.790 1.00 0.00 O ATOM 0 H ASP A 49 7.167 1.240 3.736 1.00 0.00 H new ATOM 0 HA ASP A 49 9.772 -0.016 3.676 1.00 0.00 H new ATOM 0 HB2 ASP A 49 9.008 2.516 3.885 1.00 0.00 H new ATOM 0 HB3 ASP A 49 8.934 2.172 5.602 1.00 0.00 H new ATOM 720 N ALA A 50 10.175 -0.912 6.011 1.00 0.00 N ATOM 721 CA ALA A 50 10.264 -1.721 7.258 1.00 0.00 C ATOM 722 C ALA A 50 9.521 -1.019 8.390 1.00 0.00 C ATOM 723 O ALA A 50 9.063 -1.648 9.323 1.00 0.00 O ATOM 724 CB ALA A 50 11.731 -1.895 7.641 1.00 0.00 C ATOM 0 H ALA A 50 11.048 -0.810 5.493 1.00 0.00 H new ATOM 0 HA ALA A 50 9.809 -2.697 7.087 1.00 0.00 H new ATOM 0 HB1 ALA A 50 11.801 -2.487 8.554 1.00 0.00 H new ATOM 0 HB2 ALA A 50 12.259 -2.406 6.836 1.00 0.00 H new ATOM 0 HB3 ALA A 50 12.182 -0.917 7.807 1.00 0.00 H new ATOM 730 N GLN A 51 9.415 0.274 8.282 1.00 0.00 N ATOM 731 CA GLN A 51 8.700 1.036 9.342 1.00 0.00 C ATOM 732 C GLN A 51 7.194 1.007 9.074 1.00 0.00 C ATOM 733 O GLN A 51 6.461 1.860 9.533 1.00 0.00 O ATOM 734 CB GLN A 51 9.191 2.484 9.338 1.00 0.00 C ATOM 735 CG GLN A 51 10.686 2.508 9.660 1.00 0.00 C ATOM 736 CD GLN A 51 11.118 3.947 9.953 1.00 0.00 C ATOM 737 OE1 GLN A 51 11.662 4.627 9.107 1.00 0.00 O ATOM 738 NE2 GLN A 51 10.892 4.447 11.138 1.00 0.00 N ATOM 0 H GLN A 51 9.788 0.832 7.514 1.00 0.00 H new ATOM 0 HA GLN A 51 8.899 0.582 10.313 1.00 0.00 H new ATOM 0 HB2 GLN A 51 9.009 2.940 8.365 1.00 0.00 H new ATOM 0 HB3 GLN A 51 8.639 3.070 10.073 1.00 0.00 H new ATOM 0 HG2 GLN A 51 10.895 1.871 10.520 1.00 0.00 H new ATOM 0 HG3 GLN A 51 11.257 2.108 8.822 1.00 0.00 H new ATOM 0 HE21 GLN A 51 10.435 3.880 11.852 1.00 0.00 H new ATOM 0 HE22 GLN A 51 11.172 5.405 11.349 1.00 0.00 H new ATOM 747 N GLY A 52 6.767 0.020 8.334 1.00 0.00 N ATOM 748 CA GLY A 52 5.318 -0.079 8.019 1.00 0.00 C ATOM 749 C GLY A 52 4.831 1.233 7.413 1.00 0.00 C ATOM 750 O GLY A 52 3.743 1.689 7.709 1.00 0.00 O ATOM 0 H GLY A 52 7.354 -0.714 7.938 1.00 0.00 H new ATOM 0 HA2 GLY A 52 5.143 -0.899 7.323 1.00 0.00 H new ATOM 0 HA3 GLY A 52 4.754 -0.304 8.924 1.00 0.00 H new ATOM 754 N ASN A 53 5.654 1.815 6.573 1.00 0.00 N ATOM 755 CA ASN A 53 5.268 3.118 5.932 1.00 0.00 C ATOM 756 C ASN A 53 5.176 2.966 4.411 1.00 0.00 C ATOM 757 O ASN A 53 6.146 2.645 3.757 1.00 0.00 O ATOM 758 CB ASN A 53 6.319 4.170 6.271 1.00 0.00 C ATOM 759 CG ASN A 53 6.069 4.699 7.684 1.00 0.00 C ATOM 760 OD1 ASN A 53 6.667 4.123 8.690 1.00 0.00 O flip ATOM 761 ND2 ASN A 53 5.327 5.640 7.885 1.00 0.00 N flip ATOM 0 H ASN A 53 6.568 1.451 6.304 1.00 0.00 H new ATOM 0 HA ASN A 53 4.293 3.423 6.311 1.00 0.00 H new ATOM 0 HB2 ASN A 53 7.317 3.738 6.204 1.00 0.00 H new ATOM 0 HB3 ASN A 53 6.277 4.988 5.552 1.00 0.00 H new ATOM 0 HD21 ASN A 53 4.856 6.095 7.103 1.00 0.00 H new ATOM 0 HD22 ASN A 53 5.175 5.975 8.836 1.00 0.00 H new ATOM 768 N CYS A 54 4.011 3.213 3.880 1.00 0.00 N ATOM 769 CA CYS A 54 3.837 3.086 2.403 1.00 0.00 C ATOM 770 C CYS A 54 4.529 4.246 1.683 1.00 0.00 C ATOM 771 O CYS A 54 4.162 5.392 1.850 1.00 0.00 O ATOM 772 CB CYS A 54 2.348 3.098 2.071 1.00 0.00 C ATOM 773 SG CYS A 54 1.888 2.989 0.324 1.00 0.00 S ATOM 0 H CYS A 54 3.178 3.495 4.397 1.00 0.00 H new ATOM 0 HA CYS A 54 4.285 2.150 2.071 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.878 2.266 2.596 1.00 0.00 H new ATOM 0 HB3 CYS A 54 1.919 4.014 2.477 1.00 0.00 H new ATOM 778 N ILE A 55 5.519 3.923 0.896 1.00 0.00 N ATOM 779 CA ILE A 55 6.247 4.993 0.155 1.00 0.00 C ATOM 780 C ILE A 55 6.667 4.489 -1.228 1.00 0.00 C ATOM 781 O ILE A 55 6.871 3.308 -1.429 1.00 0.00 O ATOM 782 CB ILE A 55 7.491 5.395 0.947 1.00 0.00 C ATOM 783 CG1 ILE A 55 8.374 4.161 1.158 1.00 0.00 C ATOM 784 CG2 ILE A 55 7.069 5.950 2.308 1.00 0.00 C ATOM 785 CD1 ILE A 55 9.557 4.536 2.054 1.00 0.00 C ATOM 0 H ILE A 55 5.853 2.973 0.735 1.00 0.00 H new ATOM 0 HA ILE A 55 5.589 5.853 0.033 1.00 0.00 H new ATOM 0 HB ILE A 55 8.045 6.156 0.397 1.00 0.00 H new ATOM 0 HG12 ILE A 55 7.795 3.359 1.616 1.00 0.00 H new ATOM 0 HG13 ILE A 55 8.733 3.787 0.199 1.00 0.00 H new ATOM 0 HG21 ILE A 55 7.955 6.237 2.874 1.00 0.00 H new ATOM 0 HG22 ILE A 55 6.432 6.823 2.163 1.00 0.00 H new ATOM 0 HG23 ILE A 55 6.519 5.186 2.858 1.00 0.00 H new ATOM 0 HD11 ILE A 55 10.189 3.661 2.207 1.00 0.00 H new ATOM 0 HD12 ILE A 55 10.139 5.325 1.577 1.00 0.00 H new ATOM 0 HD13 ILE A 55 9.187 4.890 3.016 1.00 0.00 H new ATOM 797 N LYS A 56 6.788 5.400 -2.152 1.00 0.00 N ATOM 798 CA LYS A 56 7.196 5.001 -3.533 1.00 0.00 C ATOM 799 C LYS A 56 8.443 4.108 -3.493 1.00 0.00 C ATOM 800 O LYS A 56 9.228 4.172 -2.568 1.00 0.00 O ATOM 801 CB LYS A 56 7.503 6.257 -4.347 1.00 0.00 C ATOM 802 CG LYS A 56 6.237 7.107 -4.460 1.00 0.00 C ATOM 803 CD LYS A 56 6.580 8.426 -5.156 1.00 0.00 C ATOM 804 CE LYS A 56 6.907 9.480 -4.097 1.00 0.00 C ATOM 805 NZ LYS A 56 7.688 10.599 -4.698 1.00 0.00 N ATOM 0 H LYS A 56 6.624 6.397 -2.015 1.00 0.00 H new ATOM 0 HA LYS A 56 6.380 4.443 -3.993 1.00 0.00 H new ATOM 0 HB2 LYS A 56 8.298 6.829 -3.869 1.00 0.00 H new ATOM 0 HB3 LYS A 56 7.861 5.983 -5.339 1.00 0.00 H new ATOM 0 HG2 LYS A 56 5.474 6.571 -5.024 1.00 0.00 H new ATOM 0 HG3 LYS A 56 5.824 7.300 -3.470 1.00 0.00 H new ATOM 0 HD2 LYS A 56 7.430 8.289 -5.825 1.00 0.00 H new ATOM 0 HD3 LYS A 56 5.742 8.757 -5.769 1.00 0.00 H new ATOM 0 HE2 LYS A 56 5.985 9.865 -3.662 1.00 0.00 H new ATOM 0 HE3 LYS A 56 7.477 9.025 -3.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 7.685 11.412 -4.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 8.668 10.290 -4.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 7.257 10.876 -5.603 1.00 0.00 H new ATOM 819 N PHE A 57 8.594 3.293 -4.504 1.00 0.00 N ATOM 820 CA PHE A 57 9.783 2.388 -4.557 1.00 0.00 C ATOM 821 C PHE A 57 11.081 3.208 -4.547 1.00 0.00 C ATOM 822 O PHE A 57 12.069 2.804 -3.968 1.00 0.00 O ATOM 823 CB PHE A 57 9.718 1.566 -5.844 1.00 0.00 C ATOM 824 CG PHE A 57 10.060 0.104 -5.548 1.00 0.00 C ATOM 825 CD1 PHE A 57 11.254 -0.227 -4.931 1.00 0.00 C ATOM 826 CD2 PHE A 57 9.180 -0.909 -5.896 1.00 0.00 C ATOM 827 CE1 PHE A 57 11.560 -1.545 -4.666 1.00 0.00 C ATOM 828 CE2 PHE A 57 9.491 -2.226 -5.629 1.00 0.00 C ATOM 829 CZ PHE A 57 10.679 -2.544 -5.015 1.00 0.00 C ATOM 0 H PHE A 57 7.950 3.214 -5.291 1.00 0.00 H new ATOM 0 HA PHE A 57 9.775 1.733 -3.686 1.00 0.00 H new ATOM 0 HB2 PHE A 57 8.721 1.634 -6.279 1.00 0.00 H new ATOM 0 HB3 PHE A 57 10.415 1.970 -6.579 1.00 0.00 H new ATOM 0 HD1 PHE A 57 11.950 0.552 -4.656 1.00 0.00 H new ATOM 0 HD2 PHE A 57 8.245 -0.666 -6.379 1.00 0.00 H new ATOM 0 HE1 PHE A 57 12.493 -1.795 -4.183 1.00 0.00 H new ATOM 0 HE2 PHE A 57 8.800 -3.009 -5.903 1.00 0.00 H new ATOM 0 HZ PHE A 57 10.921 -3.576 -4.807 1.00 0.00 H new ATOM 839 N GLU A 58 11.048 4.345 -5.190 1.00 0.00 N ATOM 840 CA GLU A 58 12.274 5.198 -5.239 1.00 0.00 C ATOM 841 C GLU A 58 12.568 5.805 -3.860 1.00 0.00 C ATOM 842 O GLU A 58 13.630 6.348 -3.634 1.00 0.00 O ATOM 843 CB GLU A 58 12.060 6.324 -6.250 1.00 0.00 C ATOM 844 CG GLU A 58 10.738 7.030 -5.942 1.00 0.00 C ATOM 845 CD GLU A 58 10.952 8.545 -5.987 1.00 0.00 C ATOM 846 OE1 GLU A 58 11.533 8.980 -6.965 1.00 0.00 O ATOM 847 OE2 GLU A 58 10.522 9.179 -5.037 1.00 0.00 O ATOM 0 H GLU A 58 10.235 4.718 -5.679 1.00 0.00 H new ATOM 0 HA GLU A 58 13.121 4.580 -5.536 1.00 0.00 H new ATOM 0 HB2 GLU A 58 12.885 7.034 -6.202 1.00 0.00 H new ATOM 0 HB3 GLU A 58 12.044 5.922 -7.263 1.00 0.00 H new ATOM 0 HG2 GLU A 58 9.978 6.737 -6.666 1.00 0.00 H new ATOM 0 HG3 GLU A 58 10.373 6.732 -4.959 1.00 0.00 H new ATOM 854 N ASP A 59 11.620 5.696 -2.969 1.00 0.00 N ATOM 855 CA ASP A 59 11.828 6.264 -1.603 1.00 0.00 C ATOM 856 C ASP A 59 12.269 5.161 -0.634 1.00 0.00 C ATOM 857 O ASP A 59 12.059 5.256 0.558 1.00 0.00 O ATOM 858 CB ASP A 59 10.518 6.877 -1.114 1.00 0.00 C ATOM 859 CG ASP A 59 10.364 8.278 -1.708 1.00 0.00 C ATOM 860 OD1 ASP A 59 10.924 9.184 -1.110 1.00 0.00 O ATOM 861 OD2 ASP A 59 9.694 8.364 -2.724 1.00 0.00 O ATOM 0 H ASP A 59 10.719 5.244 -3.124 1.00 0.00 H new ATOM 0 HA ASP A 59 12.604 7.028 -1.645 1.00 0.00 H new ATOM 0 HB2 ASP A 59 9.677 6.250 -1.409 1.00 0.00 H new ATOM 0 HB3 ASP A 59 10.511 6.928 -0.025 1.00 0.00 H new ATOM 866 N CYS A 60 12.875 4.138 -1.171 1.00 0.00 N ATOM 867 CA CYS A 60 13.332 3.017 -0.299 1.00 0.00 C ATOM 868 C CYS A 60 14.722 3.333 0.300 1.00 0.00 C ATOM 869 O CYS A 60 15.431 4.183 -0.201 1.00 0.00 O ATOM 870 CB CYS A 60 13.416 1.751 -1.144 1.00 0.00 C ATOM 871 SG CYS A 60 12.121 0.517 -0.909 1.00 0.00 S ATOM 0 H CYS A 60 13.073 4.029 -2.166 1.00 0.00 H new ATOM 0 HA CYS A 60 12.626 2.880 0.520 1.00 0.00 H new ATOM 0 HB2 CYS A 60 13.417 2.045 -2.194 1.00 0.00 H new ATOM 0 HB3 CYS A 60 14.376 1.275 -0.946 1.00 0.00 H new