USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 267 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 8 SER OG : rot -169:sc= 0.672 USER MOD Set 1.2: A 11 TYR OH : rot 180:sc= 0 USER MOD Set 1.3: A 12 GLN : amide:sc= 1.6 K(o=2.3,f=-6.4!) USER MOD Single : A 1 ARG N :NH3+ 154:sc= 0.828 (180deg=0.18) USER MOD Single : A 3 THR OG1 : rot -67:sc= 0.831 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0.475 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0336) USER MOD Single : A 24 THR OG1 : rot -104:sc= 0.122 USER MOD Single : A 25 ASN : amide:sc= -0.102 K(o=-0.1,f=-3.9!) USER MOD Single : A 30 ASN : amide:sc=-0.00671 K(o=-0.0067,f=-0.88) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -7.384 4.776 -1.716 1.00 0.00 N ATOM 2 CA ARG A 1 -7.516 4.390 -3.110 1.00 0.00 C ATOM 3 C ARG A 1 -6.657 3.158 -3.404 1.00 0.00 C ATOM 4 O ARG A 1 -5.637 2.940 -2.753 1.00 0.00 O ATOM 5 CB ARG A 1 -7.094 5.530 -4.039 1.00 0.00 C ATOM 6 CG ARG A 1 -5.637 5.926 -3.796 1.00 0.00 C ATOM 7 CD ARG A 1 -5.214 7.065 -4.726 1.00 0.00 C ATOM 8 NE ARG A 1 -3.787 7.392 -4.511 1.00 0.00 N ATOM 9 CZ ARG A 1 -3.124 8.340 -5.185 1.00 0.00 C ATOM 10 NH1 ARG A 1 -3.756 9.067 -6.117 1.00 0.00 N ATOM 11 NH2 ARG A 1 -1.828 8.564 -4.928 1.00 0.00 N ATOM 0 H1 ARG A 1 -7.579 5.793 -1.617 1.00 0.00 H new ATOM 0 H2 ARG A 1 -8.062 4.236 -1.141 1.00 0.00 H new ATOM 0 H3 ARG A 1 -6.417 4.576 -1.390 1.00 0.00 H new ATOM 0 HA ARG A 1 -8.565 4.157 -3.291 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -7.223 5.224 -5.077 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -7.740 6.393 -3.878 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -5.508 6.233 -2.758 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -4.991 5.063 -3.956 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -5.377 6.777 -5.765 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -5.829 7.945 -4.539 1.00 0.00 H new ATOM 0 HE ARG A 1 -3.276 6.862 -3.805 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -4.743 8.898 -6.313 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -3.250 9.789 -6.630 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -1.346 8.012 -4.218 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -1.324 9.286 -5.442 1.00 0.00 H new ATOM 27 N PRO A 2 -7.114 2.366 -4.410 1.00 0.00 N ATOM 28 CA PRO A 2 -6.294 1.294 -4.949 1.00 0.00 C ATOM 29 C PRO A 2 -5.184 1.850 -5.844 1.00 0.00 C ATOM 30 O PRO A 2 -5.276 2.978 -6.326 1.00 0.00 O ATOM 31 CB PRO A 2 -7.265 0.395 -5.697 1.00 0.00 C ATOM 32 CG PRO A 2 -8.507 1.235 -5.942 1.00 0.00 C ATOM 33 CD PRO A 2 -8.418 2.468 -5.059 1.00 0.00 C ATOM 0 HA PRO A 2 -5.770 0.735 -4.174 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.834 0.052 -6.637 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.504 -0.494 -5.113 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.573 1.521 -6.992 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.406 0.664 -5.710 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.497 3.383 -5.647 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.225 2.489 -4.326 1.00 0.00 H new ATOM 41 N THR A 3 -4.160 1.032 -6.038 1.00 0.00 N ATOM 42 CA THR A 3 -3.078 1.389 -6.941 1.00 0.00 C ATOM 43 C THR A 3 -2.759 0.222 -7.877 1.00 0.00 C ATOM 44 O THR A 3 -3.553 -0.707 -8.012 1.00 0.00 O ATOM 45 CB THR A 3 -1.883 1.834 -6.095 1.00 0.00 C ATOM 46 OG1 THR A 3 -1.383 0.621 -5.537 1.00 0.00 O ATOM 47 CG2 THR A 3 -2.304 2.659 -4.877 1.00 0.00 C ATOM 0 H THR A 3 -4.056 0.124 -5.586 1.00 0.00 H new ATOM 0 HA THR A 3 -3.361 2.218 -7.590 1.00 0.00 H new ATOM 0 HB THR A 3 -1.199 2.418 -6.710 1.00 0.00 H new ATOM 0 HG1 THR A 3 -2.042 0.252 -4.912 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.419 2.949 -4.311 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.833 3.553 -5.208 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.961 2.063 -4.243 1.00 0.00 H new ATOM 55 N ASP A 4 -1.593 0.309 -8.502 1.00 0.00 N ATOM 56 CA ASP A 4 -1.181 -0.702 -9.461 1.00 0.00 C ATOM 57 C ASP A 4 0.046 -1.440 -8.920 1.00 0.00 C ATOM 58 O ASP A 4 0.671 -2.220 -9.638 1.00 0.00 O ATOM 59 CB ASP A 4 -0.800 -0.068 -10.800 1.00 0.00 C ATOM 60 CG ASP A 4 0.422 0.851 -10.756 1.00 0.00 C ATOM 61 OD1 ASP A 4 0.849 1.296 -9.680 1.00 0.00 O ATOM 62 OD2 ASP A 4 0.949 1.112 -11.904 1.00 0.00 O ATOM 0 H ASP A 4 -0.921 1.064 -8.363 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.016 -1.386 -9.611 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.612 -0.864 -11.521 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.652 0.503 -11.170 1.00 0.00 H new ATOM 68 N ILE A 5 0.355 -1.167 -7.662 1.00 0.00 N ATOM 69 CA ILE A 5 1.509 -1.778 -7.024 1.00 0.00 C ATOM 70 C ILE A 5 1.117 -3.153 -6.480 1.00 0.00 C ATOM 71 O ILE A 5 0.237 -3.259 -5.627 1.00 0.00 O ATOM 72 CB ILE A 5 2.094 -0.842 -5.966 1.00 0.00 C ATOM 73 CG1 ILE A 5 2.520 0.490 -6.587 1.00 0.00 C ATOM 74 CG2 ILE A 5 3.243 -1.515 -5.214 1.00 0.00 C ATOM 75 CD1 ILE A 5 2.905 1.502 -5.506 1.00 0.00 C ATOM 0 H ILE A 5 -0.174 -0.530 -7.066 1.00 0.00 H new ATOM 0 HA ILE A 5 2.306 -1.938 -7.750 1.00 0.00 H new ATOM 0 HB ILE A 5 1.315 -0.623 -5.236 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.365 0.329 -7.257 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.706 0.890 -7.191 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.641 -0.828 -4.467 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.877 -2.415 -4.720 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.031 -1.783 -5.918 1.00 0.00 H new ATOM 0 HD11 ILE A 5 3.204 2.440 -5.975 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.051 1.679 -4.853 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.735 1.109 -4.919 1.00 0.00 H new ATOM 87 N LYS A 6 1.789 -4.171 -6.996 1.00 0.00 N ATOM 88 CA LYS A 6 1.483 -5.540 -6.614 1.00 0.00 C ATOM 89 C LYS A 6 2.102 -5.835 -5.247 1.00 0.00 C ATOM 90 O LYS A 6 3.119 -5.246 -4.882 1.00 0.00 O ATOM 91 CB LYS A 6 1.922 -6.513 -7.710 1.00 0.00 C ATOM 92 CG LYS A 6 1.069 -6.342 -8.969 1.00 0.00 C ATOM 93 CD LYS A 6 1.521 -7.301 -10.073 1.00 0.00 C ATOM 94 CE LYS A 6 0.965 -8.706 -9.840 1.00 0.00 C ATOM 95 NZ LYS A 6 1.333 -9.602 -10.960 1.00 0.00 N ATOM 0 H LYS A 6 2.544 -4.076 -7.675 1.00 0.00 H new ATOM 0 HA LYS A 6 0.406 -5.675 -6.512 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.971 -6.345 -7.952 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.839 -7.537 -7.347 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.021 -6.525 -8.730 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.140 -5.314 -9.324 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.186 -6.930 -11.042 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.610 -7.338 -10.105 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.353 -9.106 -8.904 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.120 -8.663 -9.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.947 -10.552 -10.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.942 -9.227 -11.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.369 -9.657 -11.035 1.00 0.00 H new ATOM 109 N CYS A 7 1.463 -6.745 -4.527 1.00 0.00 N ATOM 110 CA CYS A 7 1.924 -7.107 -3.197 1.00 0.00 C ATOM 111 C CYS A 7 1.352 -8.482 -2.848 1.00 0.00 C ATOM 112 O CYS A 7 0.345 -8.902 -3.415 1.00 0.00 O ATOM 113 CB CYS A 7 1.541 -6.049 -2.159 1.00 0.00 C ATOM 114 SG CYS A 7 -0.212 -5.526 -2.207 1.00 0.00 S ATOM 0 H CYS A 7 0.629 -7.243 -4.839 1.00 0.00 H new ATOM 0 HA CYS A 7 3.013 -7.155 -3.187 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.762 -6.438 -1.165 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.171 -5.172 -2.305 1.00 0.00 H new ATOM 119 N SER A 8 2.020 -9.146 -1.916 1.00 0.00 N ATOM 120 CA SER A 8 1.470 -10.349 -1.316 1.00 0.00 C ATOM 121 C SER A 8 0.800 -10.011 0.017 1.00 0.00 C ATOM 122 O SER A 8 -0.136 -10.691 0.435 1.00 0.00 O ATOM 123 CB SER A 8 2.557 -11.407 -1.110 1.00 0.00 C ATOM 124 OG SER A 8 3.537 -10.988 -0.164 1.00 0.00 O ATOM 0 H SER A 8 2.937 -8.873 -1.562 1.00 0.00 H new ATOM 0 HA SER A 8 0.724 -10.760 -1.996 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.099 -12.336 -0.770 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.041 -11.620 -2.063 1.00 0.00 H new ATOM 0 HG SER A 8 4.299 -11.604 -0.187 1.00 0.00 H new ATOM 130 N GLU A 9 1.305 -8.961 0.647 1.00 0.00 N ATOM 131 CA GLU A 9 1.026 -8.727 2.053 1.00 0.00 C ATOM 132 C GLU A 9 1.023 -7.227 2.352 1.00 0.00 C ATOM 133 O GLU A 9 1.569 -6.437 1.583 1.00 0.00 O ATOM 134 CB GLU A 9 2.033 -9.461 2.942 1.00 0.00 C ATOM 135 CG GLU A 9 1.653 -10.933 3.103 1.00 0.00 C ATOM 136 CD GLU A 9 0.362 -11.081 3.911 1.00 0.00 C ATOM 137 OE1 GLU A 9 -0.692 -11.401 3.343 1.00 0.00 O ATOM 138 OE2 GLU A 9 0.482 -10.852 5.175 1.00 0.00 O ATOM 0 H GLU A 9 1.906 -8.263 0.209 1.00 0.00 H new ATOM 0 HA GLU A 9 0.036 -9.124 2.277 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.030 -9.385 2.508 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.075 -8.984 3.921 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.526 -11.389 2.121 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.461 -11.469 3.601 1.00 0.00 H new ATOM 146 N SER A 10 0.402 -6.879 3.469 1.00 0.00 N ATOM 147 CA SER A 10 0.004 -5.502 3.706 1.00 0.00 C ATOM 148 C SER A 10 1.204 -4.685 4.187 1.00 0.00 C ATOM 149 O SER A 10 1.308 -3.496 3.891 1.00 0.00 O ATOM 150 CB SER A 10 -1.134 -5.426 4.728 1.00 0.00 C ATOM 151 OG SER A 10 -2.375 -5.864 4.178 1.00 0.00 O ATOM 0 H SER A 10 0.165 -7.527 4.220 1.00 0.00 H new ATOM 0 HA SER A 10 -0.358 -5.084 2.767 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.885 -6.039 5.594 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.236 -4.400 5.082 1.00 0.00 H new ATOM 0 HG SER A 10 -3.075 -5.802 4.861 1.00 0.00 H new ATOM 157 N TYR A 11 2.080 -5.355 4.922 1.00 0.00 N ATOM 158 CA TYR A 11 3.232 -4.690 5.504 1.00 0.00 C ATOM 159 C TYR A 11 4.241 -4.293 4.424 1.00 0.00 C ATOM 160 O TYR A 11 5.170 -3.532 4.688 1.00 0.00 O ATOM 161 CB TYR A 11 3.881 -5.712 6.440 1.00 0.00 C ATOM 162 CG TYR A 11 4.645 -6.822 5.715 1.00 0.00 C ATOM 163 CD1 TYR A 11 5.924 -6.589 5.252 1.00 0.00 C ATOM 164 CD2 TYR A 11 4.056 -8.055 5.523 1.00 0.00 C ATOM 165 CE1 TYR A 11 6.644 -7.633 4.569 1.00 0.00 C ATOM 166 CE2 TYR A 11 4.775 -9.099 4.841 1.00 0.00 C ATOM 167 CZ TYR A 11 6.034 -8.837 4.397 1.00 0.00 C ATOM 168 OH TYR A 11 6.713 -9.823 3.753 1.00 0.00 O ATOM 0 H TYR A 11 2.014 -6.352 5.127 1.00 0.00 H new ATOM 0 HA TYR A 11 2.928 -3.781 6.023 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.565 -5.192 7.111 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.107 -6.163 7.061 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.385 -5.624 5.402 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.055 -8.237 5.885 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.645 -7.464 4.202 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.325 -10.068 4.685 1.00 0.00 H new ATOM 0 HH TYR A 11 6.154 -10.627 3.704 1.00 0.00 H new ATOM 178 N GLN A 12 4.023 -4.827 3.232 1.00 0.00 N ATOM 179 CA GLN A 12 4.810 -4.427 2.078 1.00 0.00 C ATOM 180 C GLN A 12 4.381 -3.039 1.599 1.00 0.00 C ATOM 181 O GLN A 12 5.206 -2.262 1.117 1.00 0.00 O ATOM 182 CB GLN A 12 4.693 -5.456 0.952 1.00 0.00 C ATOM 183 CG GLN A 12 5.218 -6.822 1.400 1.00 0.00 C ATOM 184 CD GLN A 12 4.771 -7.924 0.436 1.00 0.00 C ATOM 185 OE1 GLN A 12 4.049 -7.694 -0.518 1.00 0.00 O ATOM 186 NE2 GLN A 12 5.241 -9.130 0.740 1.00 0.00 N ATOM 0 H GLN A 12 3.313 -5.533 3.040 1.00 0.00 H new ATOM 0 HA GLN A 12 5.858 -4.380 2.375 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.651 -5.546 0.644 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.254 -5.114 0.082 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.307 -6.798 1.451 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.856 -7.043 2.404 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.842 -9.253 1.555 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.000 -9.933 0.158 1.00 0.00 H new ATOM 195 N CYS A 13 3.093 -2.768 1.746 1.00 0.00 N ATOM 196 CA CYS A 13 2.501 -1.591 1.134 1.00 0.00 C ATOM 197 C CYS A 13 2.700 -0.406 2.081 1.00 0.00 C ATOM 198 O CYS A 13 2.897 0.723 1.634 1.00 0.00 O ATOM 199 CB CYS A 13 1.024 -1.811 0.798 1.00 0.00 C ATOM 200 SG CYS A 13 0.692 -3.228 -0.311 1.00 0.00 S ATOM 0 H CYS A 13 2.442 -3.344 2.280 1.00 0.00 H new ATOM 0 HA CYS A 13 2.995 -1.384 0.185 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.473 -1.958 1.727 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.633 -0.905 0.334 1.00 0.00 H new ATOM 205 N PHE A 14 2.642 -0.703 3.371 1.00 0.00 N ATOM 206 CA PHE A 14 2.429 0.331 4.368 1.00 0.00 C ATOM 207 C PHE A 14 3.521 1.400 4.292 1.00 0.00 C ATOM 208 O PHE A 14 3.229 2.595 4.339 1.00 0.00 O ATOM 209 CB PHE A 14 2.491 -0.348 5.738 1.00 0.00 C ATOM 210 CG PHE A 14 3.248 0.456 6.797 1.00 0.00 C ATOM 211 CD1 PHE A 14 2.837 1.711 7.120 1.00 0.00 C ATOM 212 CD2 PHE A 14 4.332 -0.085 7.416 1.00 0.00 C ATOM 213 CE1 PHE A 14 3.540 2.458 8.103 1.00 0.00 C ATOM 214 CE2 PHE A 14 5.034 0.661 8.399 1.00 0.00 C ATOM 215 CZ PHE A 14 4.623 1.917 8.722 1.00 0.00 C ATOM 0 H PHE A 14 2.739 -1.646 3.748 1.00 0.00 H new ATOM 0 HA PHE A 14 1.469 0.818 4.199 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.475 -0.527 6.090 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.966 -1.323 5.628 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.976 2.140 6.629 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.659 -1.082 7.160 1.00 0.00 H new ATOM 0 HE1 PHE A 14 3.214 3.455 8.359 1.00 0.00 H new ATOM 0 HE2 PHE A 14 5.894 0.231 8.890 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.157 2.484 9.470 1.00 0.00 H new ATOM 225 N PRO A 15 4.787 0.920 4.172 1.00 0.00 N ATOM 226 CA PRO A 15 5.923 1.821 4.067 1.00 0.00 C ATOM 227 C PRO A 15 5.994 2.454 2.676 1.00 0.00 C ATOM 228 O PRO A 15 6.407 3.604 2.534 1.00 0.00 O ATOM 229 CB PRO A 15 7.135 0.965 4.393 1.00 0.00 C ATOM 230 CG PRO A 15 6.689 -0.477 4.211 1.00 0.00 C ATOM 231 CD PRO A 15 5.171 -0.489 4.132 1.00 0.00 C ATOM 0 HA PRO A 15 5.854 2.667 4.751 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.969 1.202 3.733 1.00 0.00 H new ATOM 0 HB3 PRO A 15 7.475 1.143 5.413 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.122 -0.899 3.304 1.00 0.00 H new ATOM 0 HG3 PRO A 15 7.033 -1.091 5.043 1.00 0.00 H new ATOM 0 HD2 PRO A 15 4.826 -0.968 3.216 1.00 0.00 H new ATOM 0 HD3 PRO A 15 4.735 -1.042 4.964 1.00 0.00 H new ATOM 239 N VAL A 16 5.584 1.676 1.685 1.00 0.00 N ATOM 240 CA VAL A 16 5.541 2.166 0.318 1.00 0.00 C ATOM 241 C VAL A 16 4.600 3.370 0.242 1.00 0.00 C ATOM 242 O VAL A 16 4.889 4.345 -0.452 1.00 0.00 O ATOM 243 CB VAL A 16 5.141 1.035 -0.631 1.00 0.00 C ATOM 244 CG1 VAL A 16 4.142 1.525 -1.680 1.00 0.00 C ATOM 245 CG2 VAL A 16 6.373 0.415 -1.295 1.00 0.00 C ATOM 0 H VAL A 16 5.279 0.710 1.802 1.00 0.00 H new ATOM 0 HA VAL A 16 6.528 2.504 0.002 1.00 0.00 H new ATOM 0 HB VAL A 16 4.652 0.260 -0.040 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.875 0.701 -2.341 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.246 1.897 -1.183 1.00 0.00 H new ATOM 0 HG13 VAL A 16 4.592 2.327 -2.264 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.061 -0.386 -1.965 1.00 0.00 H new ATOM 0 HG22 VAL A 16 6.902 1.179 -1.865 1.00 0.00 H new ATOM 0 HG23 VAL A 16 7.035 0.011 -0.529 1.00 0.00 H new ATOM 255 N CYS A 17 3.494 3.264 0.963 1.00 0.00 N ATOM 256 CA CYS A 17 2.441 4.259 0.869 1.00 0.00 C ATOM 257 C CYS A 17 2.896 5.513 1.619 1.00 0.00 C ATOM 258 O CYS A 17 2.652 6.632 1.171 1.00 0.00 O ATOM 259 CB CYS A 17 1.110 3.727 1.403 1.00 0.00 C ATOM 260 SG CYS A 17 0.353 2.401 0.394 1.00 0.00 S ATOM 0 H CYS A 17 3.305 2.503 1.615 1.00 0.00 H new ATOM 0 HA CYS A 17 2.264 4.507 -0.178 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.265 3.351 2.414 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.406 4.556 1.475 1.00 0.00 H new ATOM 265 N LYS A 18 3.550 5.282 2.750 1.00 0.00 N ATOM 266 CA LYS A 18 4.002 6.379 3.589 1.00 0.00 C ATOM 267 C LYS A 18 5.144 7.115 2.888 1.00 0.00 C ATOM 268 O LYS A 18 5.275 8.331 3.018 1.00 0.00 O ATOM 269 CB LYS A 18 4.363 5.869 4.985 1.00 0.00 C ATOM 270 CG LYS A 18 4.713 7.030 5.919 1.00 0.00 C ATOM 271 CD LYS A 18 4.704 6.580 7.381 1.00 0.00 C ATOM 272 CE LYS A 18 5.830 5.578 7.654 1.00 0.00 C ATOM 273 NZ LYS A 18 5.958 5.326 9.106 1.00 0.00 N ATOM 0 H LYS A 18 3.777 4.353 3.104 1.00 0.00 H new ATOM 0 HA LYS A 18 3.200 7.103 3.736 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.527 5.305 5.398 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.208 5.184 4.919 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.696 7.424 5.662 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.998 7.841 5.780 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.818 7.446 8.033 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.742 6.126 7.619 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.627 4.642 7.133 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.771 5.963 7.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.726 4.645 9.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.174 6.218 9.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.065 4.938 9.471 1.00 0.00 H new ATOM 287 N SER A 19 5.941 6.348 2.160 1.00 0.00 N ATOM 288 CA SER A 19 7.092 6.906 1.470 1.00 0.00 C ATOM 289 C SER A 19 6.635 7.686 0.236 1.00 0.00 C ATOM 290 O SER A 19 7.025 8.837 0.045 1.00 0.00 O ATOM 291 CB SER A 19 8.080 5.808 1.069 1.00 0.00 C ATOM 292 OG SER A 19 9.196 6.330 0.353 1.00 0.00 O ATOM 0 H SER A 19 5.813 5.344 2.033 1.00 0.00 H new ATOM 0 HA SER A 19 7.603 7.585 2.152 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.432 5.293 1.963 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.569 5.067 0.454 1.00 0.00 H new ATOM 0 HG SER A 19 9.804 5.599 0.116 1.00 0.00 H new ATOM 298 N ARG A 20 5.815 7.028 -0.570 1.00 0.00 N ATOM 299 CA ARG A 20 5.553 7.500 -1.919 1.00 0.00 C ATOM 300 C ARG A 20 4.469 8.578 -1.903 1.00 0.00 C ATOM 301 O ARG A 20 4.712 9.714 -2.307 1.00 0.00 O ATOM 302 CB ARG A 20 5.109 6.352 -2.827 1.00 0.00 C ATOM 303 CG ARG A 20 4.966 6.823 -4.276 1.00 0.00 C ATOM 304 CD ARG A 20 6.333 7.134 -4.889 1.00 0.00 C ATOM 305 NE ARG A 20 6.202 7.318 -6.351 1.00 0.00 N ATOM 306 CZ ARG A 20 7.229 7.587 -7.170 1.00 0.00 C ATOM 307 NH1 ARG A 20 8.466 7.714 -6.672 1.00 0.00 N ATOM 308 NH2 ARG A 20 7.017 7.728 -8.485 1.00 0.00 N ATOM 0 H ARG A 20 5.323 6.172 -0.315 1.00 0.00 H new ATOM 0 HA ARG A 20 6.480 7.919 -2.310 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.835 5.540 -2.775 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.158 5.952 -2.475 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.466 6.054 -4.865 1.00 0.00 H new ATOM 0 HG3 ARG A 20 4.336 7.712 -4.313 1.00 0.00 H new ATOM 0 HD2 ARG A 20 6.747 8.035 -4.436 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.029 6.322 -4.677 1.00 0.00 H new ATOM 0 HE ARG A 20 5.272 7.235 -6.762 1.00 0.00 H new ATOM 0 HH11 ARG A 20 8.626 7.606 -5.670 1.00 0.00 H new ATOM 0 HH12 ARG A 20 9.248 7.919 -7.294 1.00 0.00 H new ATOM 0 HH21 ARG A 20 6.075 7.631 -8.863 1.00 0.00 H new ATOM 0 HH22 ARG A 20 7.798 7.933 -9.108 1.00 0.00 H new ATOM 322 N PHE A 21 3.295 8.185 -1.433 1.00 0.00 N ATOM 323 CA PHE A 21 2.112 9.016 -1.580 1.00 0.00 C ATOM 324 C PHE A 21 1.820 9.787 -0.292 1.00 0.00 C ATOM 325 O PHE A 21 1.026 10.727 -0.292 1.00 0.00 O ATOM 326 CB PHE A 21 0.940 8.080 -1.877 1.00 0.00 C ATOM 327 CG PHE A 21 1.182 7.135 -3.056 1.00 0.00 C ATOM 328 CD1 PHE A 21 1.408 7.641 -4.298 1.00 0.00 C ATOM 329 CD2 PHE A 21 1.170 5.788 -2.863 1.00 0.00 C ATOM 330 CE1 PHE A 21 1.632 6.764 -5.392 1.00 0.00 C ATOM 331 CE2 PHE A 21 1.394 4.911 -3.957 1.00 0.00 C ATOM 332 CZ PHE A 21 1.621 5.418 -5.198 1.00 0.00 C ATOM 0 H PHE A 21 3.137 7.301 -0.949 1.00 0.00 H new ATOM 0 HA PHE A 21 2.265 9.741 -2.379 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.727 7.487 -0.987 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.052 8.679 -2.081 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.417 8.710 -4.452 1.00 0.00 H new ATOM 0 HD2 PHE A 21 0.990 5.386 -1.877 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.811 7.166 -6.378 1.00 0.00 H new ATOM 0 HE2 PHE A 21 1.384 3.842 -3.803 1.00 0.00 H new ATOM 0 HZ PHE A 21 1.793 4.751 -6.030 1.00 0.00 H new ATOM 342 N GLY A 22 2.477 9.361 0.777 1.00 0.00 N ATOM 343 CA GLY A 22 2.375 10.061 2.046 1.00 0.00 C ATOM 344 C GLY A 22 1.062 9.724 2.755 1.00 0.00 C ATOM 345 O GLY A 22 0.399 10.608 3.294 1.00 0.00 O ATOM 0 H GLY A 22 3.082 8.540 0.790 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.216 9.790 2.683 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.436 11.136 1.878 1.00 0.00 H new ATOM 349 N LYS A 23 0.725 8.443 2.730 1.00 0.00 N ATOM 350 CA LYS A 23 -0.486 7.974 3.381 1.00 0.00 C ATOM 351 C LYS A 23 -0.123 7.321 4.716 1.00 0.00 C ATOM 352 O LYS A 23 1.025 6.932 4.929 1.00 0.00 O ATOM 353 CB LYS A 23 -1.279 7.060 2.444 1.00 0.00 C ATOM 354 CG LYS A 23 -2.456 7.809 1.815 1.00 0.00 C ATOM 355 CD LYS A 23 -1.969 9.002 0.992 1.00 0.00 C ATOM 356 CE LYS A 23 -2.996 9.388 -0.076 1.00 0.00 C ATOM 357 NZ LYS A 23 -4.246 9.865 0.557 1.00 0.00 N ATOM 0 H LYS A 23 1.270 7.715 2.269 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.146 8.812 3.605 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.624 6.680 1.660 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.647 6.196 2.998 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.025 7.131 1.178 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.132 8.154 2.597 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.786 9.852 1.650 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.019 8.757 0.517 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.586 10.167 -0.719 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.208 8.529 -0.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.913 10.171 -0.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.671 9.094 1.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.033 10.666 1.185 1.00 0.00 H new ATOM 371 N THR A 24 -1.122 7.220 5.580 1.00 0.00 N ATOM 372 CA THR A 24 -0.884 6.814 6.955 1.00 0.00 C ATOM 373 C THR A 24 -0.651 5.304 7.033 1.00 0.00 C ATOM 374 O THR A 24 0.163 4.838 7.829 1.00 0.00 O ATOM 375 CB THR A 24 -2.067 7.290 7.800 1.00 0.00 C ATOM 376 OG1 THR A 24 -3.210 6.964 7.014 1.00 0.00 O ATOM 377 CG2 THR A 24 -2.122 8.815 7.924 1.00 0.00 C ATOM 0 H THR A 24 -2.098 7.412 5.355 1.00 0.00 H new ATOM 0 HA THR A 24 0.022 7.272 7.351 1.00 0.00 H new ATOM 0 HB THR A 24 -2.004 6.847 8.794 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.564 7.778 6.599 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.980 9.100 8.533 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.207 9.175 8.395 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.218 9.257 6.932 1.00 0.00 H new ATOM 385 N ASN A 25 -1.380 4.581 6.195 1.00 0.00 N ATOM 386 CA ASN A 25 -1.306 3.130 6.198 1.00 0.00 C ATOM 387 C ASN A 25 -1.751 2.597 4.836 1.00 0.00 C ATOM 388 O ASN A 25 -2.456 3.284 4.097 1.00 0.00 O ATOM 389 CB ASN A 25 -2.227 2.534 7.265 1.00 0.00 C ATOM 390 CG ASN A 25 -1.934 1.047 7.475 1.00 0.00 C ATOM 391 OD1 ASN A 25 -0.867 0.548 7.157 1.00 0.00 O ATOM 392 ND2 ASN A 25 -2.937 0.370 8.026 1.00 0.00 N ATOM 0 H ASN A 25 -2.025 4.974 5.509 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.276 2.846 6.412 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.095 3.070 8.205 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.267 2.665 6.967 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.839 -0.629 8.207 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.804 0.850 8.268 1.00 0.00 H new ATOM 399 N GLY A 26 -1.323 1.378 4.543 1.00 0.00 N ATOM 400 CA GLY A 26 -1.720 0.721 3.309 1.00 0.00 C ATOM 401 C GLY A 26 -1.942 -0.776 3.533 1.00 0.00 C ATOM 402 O GLY A 26 -1.282 -1.386 4.373 1.00 0.00 O ATOM 0 H GLY A 26 -0.705 0.828 5.139 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.635 1.175 2.929 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.952 0.869 2.550 1.00 0.00 H new ATOM 406 N ARG A 27 -2.873 -1.325 2.766 1.00 0.00 N ATOM 407 CA ARG A 27 -3.227 -2.727 2.906 1.00 0.00 C ATOM 408 C ARG A 27 -3.335 -3.387 1.530 1.00 0.00 C ATOM 409 O ARG A 27 -3.684 -2.732 0.549 1.00 0.00 O ATOM 410 CB ARG A 27 -4.555 -2.889 3.648 1.00 0.00 C ATOM 411 CG ARG A 27 -4.409 -2.511 5.123 1.00 0.00 C ATOM 412 CD ARG A 27 -5.750 -2.622 5.852 1.00 0.00 C ATOM 413 NE ARG A 27 -5.595 -2.202 7.262 1.00 0.00 N ATOM 414 CZ ARG A 27 -6.609 -2.099 8.132 1.00 0.00 C ATOM 415 NH1 ARG A 27 -7.850 -2.441 7.758 1.00 0.00 N ATOM 416 NH2 ARG A 27 -6.384 -1.652 9.375 1.00 0.00 N ATOM 0 H ARG A 27 -3.393 -0.824 2.046 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.440 -3.211 3.484 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -5.315 -2.262 3.182 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -4.898 -3.920 3.566 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -3.677 -3.164 5.599 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -4.029 -1.493 5.205 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.495 -1.998 5.358 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -6.114 -3.649 5.807 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.657 -1.977 7.593 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -8.022 -2.780 6.811 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -8.622 -2.363 8.420 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.440 -1.390 9.660 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -7.156 -1.574 10.037 1.00 0.00 H new ATOM 430 N CYS A 28 -3.028 -4.676 1.501 1.00 0.00 N ATOM 431 CA CYS A 28 -2.940 -5.397 0.242 1.00 0.00 C ATOM 432 C CYS A 28 -4.329 -5.940 -0.098 1.00 0.00 C ATOM 433 O CYS A 28 -4.734 -6.983 0.414 1.00 0.00 O ATOM 434 CB CYS A 28 -1.890 -6.508 0.299 1.00 0.00 C ATOM 435 SG CYS A 28 -1.345 -7.132 -1.333 1.00 0.00 S ATOM 0 H CYS A 28 -2.837 -5.240 2.329 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.613 -4.719 -0.547 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.019 -6.138 0.840 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.293 -7.341 0.875 1.00 0.00 H new ATOM 440 N VAL A 29 -5.020 -5.210 -0.961 1.00 0.00 N ATOM 441 CA VAL A 29 -6.356 -5.605 -1.373 1.00 0.00 C ATOM 442 C VAL A 29 -6.269 -6.397 -2.679 1.00 0.00 C ATOM 443 O VAL A 29 -5.950 -5.839 -3.728 1.00 0.00 O ATOM 444 CB VAL A 29 -7.256 -4.372 -1.481 1.00 0.00 C ATOM 445 CG1 VAL A 29 -8.646 -4.751 -1.997 1.00 0.00 C ATOM 446 CG2 VAL A 29 -7.351 -3.642 -0.140 1.00 0.00 C ATOM 0 H VAL A 29 -4.680 -4.347 -1.386 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.809 -6.258 -0.626 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.804 -3.691 -2.202 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.265 -3.857 -2.064 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.556 -5.205 -2.984 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -9.108 -5.461 -1.311 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.996 -2.770 -0.245 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -7.768 -4.313 0.611 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.357 -3.322 0.171 1.00 0.00 H new ATOM 456 N ASN A 30 -6.557 -7.685 -2.572 1.00 0.00 N ATOM 457 CA ASN A 30 -6.684 -8.525 -3.751 1.00 0.00 C ATOM 458 C ASN A 30 -5.375 -8.484 -4.544 1.00 0.00 C ATOM 459 O ASN A 30 -5.390 -8.495 -5.774 1.00 0.00 O ATOM 460 CB ASN A 30 -7.805 -8.025 -4.665 1.00 0.00 C ATOM 461 CG ASN A 30 -9.122 -7.895 -3.896 1.00 0.00 C ATOM 462 OD1 ASN A 30 -9.311 -8.470 -2.836 1.00 0.00 O ATOM 463 ND2 ASN A 30 -10.017 -7.109 -4.487 1.00 0.00 N ATOM 0 H ASN A 30 -6.706 -8.168 -1.686 1.00 0.00 H new ATOM 0 HA ASN A 30 -6.912 -9.538 -3.420 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.530 -7.059 -5.089 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.933 -8.714 -5.500 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.927 -6.957 -4.053 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.793 -6.658 -5.374 1.00 0.00 H new ATOM 470 N GLY A 31 -4.276 -8.439 -3.807 1.00 0.00 N ATOM 471 CA GLY A 31 -2.964 -8.609 -4.409 1.00 0.00 C ATOM 472 C GLY A 31 -2.436 -7.282 -4.956 1.00 0.00 C ATOM 473 O GLY A 31 -1.439 -7.256 -5.676 1.00 0.00 O ATOM 0 H GLY A 31 -4.266 -8.287 -2.798 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.268 -9.004 -3.668 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -3.022 -9.341 -5.214 1.00 0.00 H new ATOM 477 N PHE A 32 -3.126 -6.212 -4.594 1.00 0.00 N ATOM 478 CA PHE A 32 -2.701 -4.878 -4.983 1.00 0.00 C ATOM 479 C PHE A 32 -2.833 -3.898 -3.815 1.00 0.00 C ATOM 480 O PHE A 32 -3.744 -4.018 -2.998 1.00 0.00 O ATOM 481 CB PHE A 32 -3.622 -4.428 -6.118 1.00 0.00 C ATOM 482 CG PHE A 32 -3.216 -4.955 -7.496 1.00 0.00 C ATOM 483 CD1 PHE A 32 -2.328 -4.260 -8.255 1.00 0.00 C ATOM 484 CD2 PHE A 32 -3.743 -6.120 -7.960 1.00 0.00 C ATOM 485 CE1 PHE A 32 -1.951 -4.751 -9.534 1.00 0.00 C ATOM 486 CE2 PHE A 32 -3.366 -6.610 -9.238 1.00 0.00 C ATOM 487 CZ PHE A 32 -2.478 -5.915 -9.998 1.00 0.00 C ATOM 0 H PHE A 32 -3.978 -6.241 -4.034 1.00 0.00 H new ATOM 0 HA PHE A 32 -1.656 -4.896 -5.291 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -4.638 -4.757 -5.900 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -3.639 -3.339 -6.148 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -1.909 -3.335 -7.886 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.448 -6.672 -7.356 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -1.246 -4.199 -10.138 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -3.785 -7.535 -9.607 1.00 0.00 H new ATOM 0 HZ PHE A 32 -2.191 -6.288 -10.970 1.00 0.00 H new ATOM 497 N CYS A 33 -1.909 -2.948 -3.774 1.00 0.00 N ATOM 498 CA CYS A 33 -1.804 -2.055 -2.633 1.00 0.00 C ATOM 499 C CYS A 33 -2.972 -1.068 -2.686 1.00 0.00 C ATOM 500 O CYS A 33 -3.322 -0.572 -3.755 1.00 0.00 O ATOM 501 CB CYS A 33 -0.452 -1.340 -2.597 1.00 0.00 C ATOM 502 SG CYS A 33 0.988 -2.433 -2.312 1.00 0.00 S ATOM 0 H CYS A 33 -1.227 -2.778 -4.513 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.860 -2.632 -1.710 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.310 -0.814 -3.541 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.477 -0.584 -1.812 1.00 0.00 H new ATOM 507 N ASP A 34 -3.542 -0.812 -1.517 1.00 0.00 N ATOM 508 CA ASP A 34 -4.522 0.252 -1.381 1.00 0.00 C ATOM 509 C ASP A 34 -4.103 1.182 -0.241 1.00 0.00 C ATOM 510 O ASP A 34 -3.937 0.743 0.895 1.00 0.00 O ATOM 511 CB ASP A 34 -5.904 -0.313 -1.046 1.00 0.00 C ATOM 512 CG ASP A 34 -7.045 0.706 -1.084 1.00 0.00 C ATOM 513 OD1 ASP A 34 -7.054 1.685 -0.322 1.00 0.00 O ATOM 514 OD2 ASP A 34 -7.968 0.459 -1.951 1.00 0.00 O ATOM 0 H ASP A 34 -3.344 -1.323 -0.657 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.571 0.789 -2.328 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -6.131 -1.117 -1.746 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -5.867 -0.758 -0.052 1.00 0.00 H new ATOM 520 N CYS A 35 -3.944 2.452 -0.586 1.00 0.00 N ATOM 521 CA CYS A 35 -3.314 3.399 0.319 1.00 0.00 C ATOM 522 C CYS A 35 -4.394 4.340 0.859 1.00 0.00 C ATOM 523 O CYS A 35 -5.283 4.758 0.119 1.00 0.00 O ATOM 524 CB CYS A 35 -2.179 4.166 -0.365 1.00 0.00 C ATOM 525 SG CYS A 35 -0.840 3.116 -1.035 1.00 0.00 S ATOM 0 H CYS A 35 -4.240 2.847 -1.479 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.854 2.862 1.148 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.598 4.759 -1.178 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.749 4.866 0.351 1.00 0.00 H new ATOM 530 N PHE A 36 -4.280 4.644 2.143 1.00 0.00 N ATOM 531 CA PHE A 36 -5.233 5.531 2.788 1.00 0.00 C ATOM 532 C PHE A 36 -4.644 6.132 4.067 1.00 0.00 C ATOM 533 O PHE A 36 -3.649 5.632 4.590 1.00 0.00 O ATOM 534 CB PHE A 36 -6.455 4.686 3.153 1.00 0.00 C ATOM 535 CG PHE A 36 -6.133 3.470 4.025 1.00 0.00 C ATOM 536 CD1 PHE A 36 -5.808 2.284 3.445 1.00 0.00 C ATOM 537 CD2 PHE A 36 -6.172 3.577 5.381 1.00 0.00 C ATOM 538 CE1 PHE A 36 -5.509 1.156 4.255 1.00 0.00 C ATOM 539 CE2 PHE A 36 -5.874 2.449 6.190 1.00 0.00 C ATOM 540 CZ PHE A 36 -5.549 1.263 5.610 1.00 0.00 C ATOM 541 OXT PHE A 36 -5.265 7.168 4.519 1.00 0.00 O ATOM 0 H PHE A 36 -3.543 4.292 2.754 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.490 6.351 2.117 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -7.176 5.315 3.676 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -6.936 4.346 2.236 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -5.777 2.200 2.369 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -6.429 4.519 5.841 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -5.250 0.214 3.795 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.905 2.533 7.266 1.00 0.00 H new ATOM 0 HZ PHE A 36 -5.322 0.405 6.226 1.00 0.00 H new TER 551 PHE A 36