USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 265 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 148:sc= 0.0222 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.13 X(o=-0.13,f=-0.13) USER MOD Single : A 7 GLN : amide:sc= -1.74 X(o=-1.7,f=-2.2) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 21 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00178) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0.123 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -34:sc= 1.14 USER MOD Single : A 38 GLN : amide:sc= -0.0605 X(o=-0.06,f=-0.075) USER MOD Single : A 39 SER OG : rot 180:sc= -0.436 USER MOD Single : A 40 GLN : amide:sc= -0.454 K(o=-0.45,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.981 6.077 7.491 1.00 35.34 N ATOM 2 CA ALA A 1 -4.747 4.836 6.761 1.00 65.31 C ATOM 3 C ALA A 1 -5.705 4.702 5.583 1.00 60.31 C ATOM 4 O ALA A 1 -6.854 5.134 5.656 1.00 53.45 O ATOM 5 CB ALA A 1 -4.883 3.642 7.693 1.00 4.15 C ATOM 0 H1 ALA A 1 -4.767 5.933 8.498 1.00 35.34 H new ATOM 0 H2 ALA A 1 -4.367 6.825 7.110 1.00 35.34 H new ATOM 0 H3 ALA A 1 -5.976 6.359 7.386 1.00 35.34 H new ATOM 0 HA ALA A 1 -3.731 4.862 6.367 1.00 65.31 H new ATOM 0 HB1 ALA A 1 -4.706 2.723 7.135 1.00 4.15 H new ATOM 0 HB2 ALA A 1 -4.153 3.724 8.498 1.00 4.15 H new ATOM 0 HB3 ALA A 1 -5.888 3.622 8.115 1.00 4.15 H new ATOM 11 N GLN A 2 -5.223 4.102 4.499 1.00 63.21 N ATOM 12 CA GLN A 2 -6.038 3.914 3.304 1.00 4.35 C ATOM 13 C GLN A 2 -5.843 2.516 2.728 1.00 71.23 C ATOM 14 O GLN A 2 -4.756 1.943 2.818 1.00 55.31 O ATOM 15 CB GLN A 2 -5.688 4.967 2.252 1.00 2.13 C ATOM 16 CG GLN A 2 -4.193 5.153 2.051 1.00 72.00 C ATOM 17 CD GLN A 2 -3.678 6.438 2.668 1.00 24.01 C ATOM 18 OE1 GLN A 2 -3.831 7.519 2.099 1.00 72.22 O ATOM 19 NE2 GLN A 2 -3.061 6.328 3.840 1.00 32.53 N ATOM 0 H GLN A 2 -4.273 3.738 4.424 1.00 63.21 H new ATOM 0 HA GLN A 2 -7.085 4.028 3.586 1.00 4.35 H new ATOM 0 HB2 GLN A 2 -6.141 4.684 1.302 1.00 2.13 H new ATOM 0 HB3 GLN A 2 -6.128 5.920 2.544 1.00 2.13 H new ATOM 0 HG2 GLN A 2 -3.663 4.307 2.488 1.00 72.00 H new ATOM 0 HG3 GLN A 2 -3.971 5.152 0.984 1.00 72.00 H new ATOM 0 HE21 GLN A 2 -2.956 5.412 4.277 1.00 32.53 H new ATOM 0 HE22 GLN A 2 -2.693 7.159 4.303 1.00 32.53 H new ATOM 28 N ARG A 3 -6.902 1.973 2.135 1.00 22.53 N ATOM 29 CA ARG A 3 -6.846 0.641 1.545 1.00 70.31 C ATOM 30 C ARG A 3 -6.600 0.723 0.041 1.00 74.11 C ATOM 31 O ARG A 3 -7.092 1.630 -0.631 1.00 11.03 O ATOM 32 CB ARG A 3 -8.147 -0.116 1.819 1.00 22.44 C ATOM 33 CG ARG A 3 -8.468 -0.258 3.298 1.00 54.23 C ATOM 34 CD ARG A 3 -8.532 -1.719 3.717 1.00 63.21 C ATOM 35 NE ARG A 3 -9.597 -2.440 3.027 1.00 22.11 N ATOM 36 CZ ARG A 3 -9.974 -3.674 3.344 1.00 3.20 C ATOM 37 NH1 ARG A 3 -9.376 -4.319 4.336 1.00 25.24 N ATOM 38 NH2 ARG A 3 -10.952 -4.265 2.669 1.00 43.53 N ATOM 0 H ARG A 3 -7.808 2.435 2.051 1.00 22.53 H new ATOM 0 HA ARG A 3 -6.016 0.102 2.003 1.00 70.31 H new ATOM 0 HB2 ARG A 3 -8.970 0.401 1.325 1.00 22.44 H new ATOM 0 HB3 ARG A 3 -8.081 -1.108 1.373 1.00 22.44 H new ATOM 0 HG2 ARG A 3 -7.710 0.258 3.887 1.00 54.23 H new ATOM 0 HG3 ARG A 3 -9.421 0.225 3.513 1.00 54.23 H new ATOM 0 HD2 ARG A 3 -7.576 -2.198 3.508 1.00 63.21 H new ATOM 0 HD3 ARG A 3 -8.691 -1.781 4.794 1.00 63.21 H new ATOM 0 HE ARG A 3 -10.078 -1.971 2.260 1.00 22.11 H new ATOM 0 HH11 ARG A 3 -8.625 -3.868 4.858 1.00 25.24 H new ATOM 0 HH12 ARG A 3 -9.667 -5.266 4.577 1.00 25.24 H new ATOM 0 HH21 ARG A 3 -11.415 -3.772 1.906 1.00 43.53 H new ATOM 0 HH22 ARG A 3 -11.240 -5.212 2.913 1.00 43.53 H new ATOM 52 N CYS A 4 -5.836 -0.231 -0.481 1.00 31.30 N ATOM 53 CA CYS A 4 -5.523 -0.267 -1.904 1.00 54.11 C ATOM 54 C CYS A 4 -5.530 -1.701 -2.427 1.00 40.22 C ATOM 55 O CYS A 4 -5.879 -2.634 -1.704 1.00 63.41 O ATOM 56 CB CYS A 4 -4.160 0.376 -2.165 1.00 20.25 C ATOM 57 SG CYS A 4 -2.854 -0.157 -1.012 1.00 43.42 S ATOM 0 H CYS A 4 -5.422 -0.990 0.061 1.00 31.30 H new ATOM 0 HA CYS A 4 -6.291 0.298 -2.433 1.00 54.11 H new ATOM 0 HB2 CYS A 4 -3.849 0.142 -3.183 1.00 20.25 H new ATOM 0 HB3 CYS A 4 -4.264 1.459 -2.104 1.00 20.25 H new ATOM 62 N GLY A 5 -5.144 -1.868 -3.688 1.00 23.54 N ATOM 63 CA GLY A 5 -5.111 -3.191 -4.285 1.00 42.54 C ATOM 64 C GLY A 5 -6.490 -3.809 -4.396 1.00 14.50 C ATOM 65 O GLY A 5 -7.485 -3.101 -4.559 1.00 73.50 O ATOM 0 H GLY A 5 -4.854 -1.111 -4.307 1.00 23.54 H new ATOM 0 HA2 GLY A 5 -4.663 -3.128 -5.277 1.00 42.54 H new ATOM 0 HA3 GLY A 5 -4.472 -3.841 -3.687 1.00 42.54 H new ATOM 69 N ASP A 6 -6.552 -5.134 -4.309 1.00 71.15 N ATOM 70 CA ASP A 6 -7.820 -5.848 -4.402 1.00 72.41 C ATOM 71 C ASP A 6 -8.784 -5.387 -3.314 1.00 1.11 C ATOM 72 O ASP A 6 -9.997 -5.551 -3.437 1.00 11.01 O ATOM 73 CB ASP A 6 -7.589 -7.355 -4.292 1.00 1.34 C ATOM 74 CG ASP A 6 -8.887 -8.137 -4.227 1.00 22.21 C ATOM 75 OD1 ASP A 6 -9.629 -8.139 -5.231 1.00 61.11 O ATOM 76 OD2 ASP A 6 -9.160 -8.747 -3.172 1.00 73.54 O ATOM 0 H ASP A 6 -5.739 -5.735 -4.174 1.00 71.15 H new ATOM 0 HA ASP A 6 -8.264 -5.626 -5.372 1.00 72.41 H new ATOM 0 HB2 ASP A 6 -7.007 -7.694 -5.149 1.00 1.34 H new ATOM 0 HB3 ASP A 6 -6.997 -7.565 -3.401 1.00 1.34 H new ATOM 82 N GLN A 7 -8.235 -4.812 -2.249 1.00 64.55 N ATOM 83 CA GLN A 7 -9.048 -4.329 -1.138 1.00 65.42 C ATOM 84 C GLN A 7 -9.657 -2.968 -1.460 1.00 24.10 C ATOM 85 O GLN A 7 -10.398 -2.403 -0.656 1.00 43.13 O ATOM 86 CB GLN A 7 -8.204 -4.235 0.135 1.00 51.14 C ATOM 87 CG GLN A 7 -8.018 -5.567 0.840 1.00 4.52 C ATOM 88 CD GLN A 7 -7.492 -6.649 -0.082 1.00 13.33 C ATOM 89 OE1 GLN A 7 -8.236 -7.207 -0.890 1.00 61.31 O ATOM 90 NE2 GLN A 7 -6.204 -6.951 0.032 1.00 32.01 N ATOM 0 H GLN A 7 -7.232 -4.669 -2.132 1.00 64.55 H new ATOM 0 HA GLN A 7 -9.858 -5.040 -0.977 1.00 65.42 H new ATOM 0 HB2 GLN A 7 -7.225 -3.827 -0.117 1.00 51.14 H new ATOM 0 HB3 GLN A 7 -8.675 -3.532 0.822 1.00 51.14 H new ATOM 0 HG2 GLN A 7 -7.328 -5.439 1.674 1.00 4.52 H new ATOM 0 HG3 GLN A 7 -8.971 -5.886 1.262 1.00 4.52 H new ATOM 0 HE21 GLN A 7 -5.624 -6.463 0.715 1.00 32.01 H new ATOM 0 HE22 GLN A 7 -5.794 -7.671 -0.564 1.00 32.01 H new ATOM 99 N ALA A 8 -9.339 -2.447 -2.641 1.00 24.24 N ATOM 100 CA ALA A 8 -9.857 -1.154 -3.070 1.00 23.23 C ATOM 101 C ALA A 8 -10.271 -1.187 -4.537 1.00 43.11 C ATOM 102 O ALA A 8 -10.138 -0.194 -5.251 1.00 75.42 O ATOM 103 CB ALA A 8 -8.819 -0.066 -2.837 1.00 24.11 C ATOM 0 H ALA A 8 -8.725 -2.901 -3.317 1.00 24.24 H new ATOM 0 HA ALA A 8 -10.742 -0.930 -2.475 1.00 23.23 H new ATOM 0 HB1 ALA A 8 -9.219 0.894 -3.162 1.00 24.11 H new ATOM 0 HB2 ALA A 8 -8.575 -0.017 -1.776 1.00 24.11 H new ATOM 0 HB3 ALA A 8 -7.918 -0.295 -3.406 1.00 24.11 H new ATOM 109 N ARG A 9 -10.772 -2.336 -4.980 1.00 43.13 N ATOM 110 CA ARG A 9 -11.203 -2.498 -6.363 1.00 2.25 C ATOM 111 C ARG A 9 -10.049 -2.236 -7.327 1.00 11.33 C ATOM 112 O ARG A 9 -10.257 -1.778 -8.450 1.00 12.40 O ATOM 113 CB ARG A 9 -12.366 -1.553 -6.672 1.00 22.14 C ATOM 114 CG ARG A 9 -13.151 -1.939 -7.913 1.00 73.04 C ATOM 115 CD ARG A 9 -14.309 -2.866 -7.575 1.00 2.41 C ATOM 116 NE ARG A 9 -14.757 -3.629 -8.736 1.00 30.33 N ATOM 117 CZ ARG A 9 -15.516 -3.121 -9.701 1.00 44.12 C ATOM 118 NH1 ARG A 9 -15.909 -1.856 -9.643 1.00 61.45 N ATOM 119 NH2 ARG A 9 -15.884 -3.878 -10.726 1.00 20.33 N ATOM 0 H ARG A 9 -10.889 -3.168 -4.401 1.00 43.13 H new ATOM 0 HA ARG A 9 -11.536 -3.527 -6.495 1.00 2.25 H new ATOM 0 HB2 ARG A 9 -13.042 -1.531 -5.817 1.00 22.14 H new ATOM 0 HB3 ARG A 9 -11.978 -0.542 -6.798 1.00 22.14 H new ATOM 0 HG2 ARG A 9 -13.533 -1.040 -8.397 1.00 73.04 H new ATOM 0 HG3 ARG A 9 -12.488 -2.429 -8.626 1.00 73.04 H new ATOM 0 HD2 ARG A 9 -14.005 -3.553 -6.785 1.00 2.41 H new ATOM 0 HD3 ARG A 9 -15.140 -2.279 -7.184 1.00 2.41 H new ATOM 0 HE ARG A 9 -14.472 -4.605 -8.811 1.00 30.33 H new ATOM 0 HH11 ARG A 9 -15.629 -1.270 -8.856 1.00 61.45 H new ATOM 0 HH12 ARG A 9 -16.492 -1.468 -10.385 1.00 61.45 H new ATOM 0 HH21 ARG A 9 -15.584 -4.852 -10.774 1.00 20.33 H new ATOM 0 HH22 ARG A 9 -16.467 -3.486 -11.466 1.00 20.33 H new ATOM 133 N GLY A 10 -8.832 -2.529 -6.878 1.00 54.43 N ATOM 134 CA GLY A 10 -7.664 -2.317 -7.713 1.00 51.40 C ATOM 135 C GLY A 10 -7.215 -0.869 -7.725 1.00 35.13 C ATOM 136 O GLY A 10 -6.565 -0.422 -8.669 1.00 23.31 O ATOM 0 H GLY A 10 -8.634 -2.909 -5.952 1.00 54.43 H new ATOM 0 HA2 GLY A 10 -6.847 -2.944 -7.356 1.00 51.40 H new ATOM 0 HA3 GLY A 10 -7.887 -2.633 -8.732 1.00 51.40 H new ATOM 140 N ALA A 11 -7.564 -0.134 -6.674 1.00 25.34 N ATOM 141 CA ALA A 11 -7.192 1.271 -6.568 1.00 4.53 C ATOM 142 C ALA A 11 -5.734 1.423 -6.146 1.00 1.35 C ATOM 143 O ALA A 11 -5.242 0.680 -5.295 1.00 75.53 O ATOM 144 CB ALA A 11 -8.105 1.986 -5.582 1.00 15.44 C ATOM 0 H ALA A 11 -8.104 -0.488 -5.884 1.00 25.34 H new ATOM 0 HA ALA A 11 -7.308 1.727 -7.551 1.00 4.53 H new ATOM 0 HB1 ALA A 11 -7.816 3.035 -5.513 1.00 15.44 H new ATOM 0 HB2 ALA A 11 -9.137 1.916 -5.925 1.00 15.44 H new ATOM 0 HB3 ALA A 11 -8.017 1.520 -4.601 1.00 15.44 H new ATOM 150 N LYS A 12 -5.047 2.389 -6.746 1.00 12.33 N ATOM 151 CA LYS A 12 -3.645 2.639 -6.433 1.00 61.24 C ATOM 152 C LYS A 12 -3.503 3.817 -5.474 1.00 41.04 C ATOM 153 O LYS A 12 -4.411 4.640 -5.348 1.00 30.31 O ATOM 154 CB LYS A 12 -2.856 2.913 -7.715 1.00 62.34 C ATOM 155 CG LYS A 12 -2.831 1.739 -8.677 1.00 12.44 C ATOM 156 CD LYS A 12 -2.843 2.202 -10.124 1.00 41.41 C ATOM 157 CE LYS A 12 -2.716 1.031 -11.086 1.00 12.35 C ATOM 158 NZ LYS A 12 -4.046 0.554 -11.558 1.00 62.43 N ATOM 0 H LYS A 12 -5.439 3.012 -7.452 1.00 12.33 H new ATOM 0 HA LYS A 12 -3.242 1.749 -5.949 1.00 61.24 H new ATOM 0 HB2 LYS A 12 -3.289 3.777 -8.220 1.00 62.34 H new ATOM 0 HB3 LYS A 12 -1.832 3.178 -7.452 1.00 62.34 H new ATOM 0 HG2 LYS A 12 -1.941 1.137 -8.494 1.00 12.44 H new ATOM 0 HG3 LYS A 12 -3.693 1.098 -8.492 1.00 12.44 H new ATOM 0 HD2 LYS A 12 -3.768 2.742 -10.327 1.00 41.41 H new ATOM 0 HD3 LYS A 12 -2.023 2.901 -10.290 1.00 41.41 H new ATOM 0 HE2 LYS A 12 -2.112 1.329 -11.943 1.00 12.35 H new ATOM 0 HE3 LYS A 12 -2.190 0.213 -10.594 1.00 12.35 H new ATOM 0 HZ1 LYS A 12 -3.917 -0.245 -12.212 1.00 62.43 H new ATOM 0 HZ2 LYS A 12 -4.614 0.246 -10.743 1.00 62.43 H new ATOM 0 HZ3 LYS A 12 -4.538 1.327 -12.050 1.00 62.43 H new ATOM 172 N CYS A 13 -2.360 3.892 -4.802 1.00 45.10 N ATOM 173 CA CYS A 13 -2.099 4.970 -3.855 1.00 70.33 C ATOM 174 C CYS A 13 -1.110 5.976 -4.437 1.00 45.42 C ATOM 175 O CYS A 13 -0.348 5.677 -5.356 1.00 11.44 O ATOM 176 CB CYS A 13 -1.554 4.403 -2.543 1.00 64.22 C ATOM 177 SG CYS A 13 -2.835 3.738 -1.432 1.00 44.21 S ATOM 0 H CYS A 13 -1.599 3.219 -4.895 1.00 45.10 H new ATOM 0 HA CYS A 13 -3.040 5.484 -3.658 1.00 70.33 H new ATOM 0 HB2 CYS A 13 -0.839 3.612 -2.770 1.00 64.22 H new ATOM 0 HB3 CYS A 13 -1.006 5.187 -2.020 1.00 64.22 H new ATOM 182 N PRO A 14 -1.121 7.201 -3.888 1.00 55.30 N ATOM 183 CA PRO A 14 -0.232 8.277 -4.336 1.00 4.35 C ATOM 184 C PRO A 14 1.224 8.017 -3.964 1.00 71.10 C ATOM 185 O PRO A 14 1.558 6.963 -3.424 1.00 71.41 O ATOM 186 CB PRO A 14 -0.762 9.507 -3.594 1.00 21.22 C ATOM 187 CG PRO A 14 -1.431 8.959 -2.381 1.00 75.50 C ATOM 188 CD PRO A 14 -2.004 7.629 -2.790 1.00 24.35 C ATOM 0 HA PRO A 14 -0.234 8.383 -5.421 1.00 4.35 H new ATOM 0 HB2 PRO A 14 0.047 10.187 -3.327 1.00 21.22 H new ATOM 0 HB3 PRO A 14 -1.462 10.071 -4.211 1.00 21.22 H new ATOM 0 HG2 PRO A 14 -0.721 8.843 -1.562 1.00 75.50 H new ATOM 0 HG3 PRO A 14 -2.215 9.631 -2.030 1.00 75.50 H new ATOM 0 HD2 PRO A 14 -1.994 6.916 -1.965 1.00 24.35 H new ATOM 0 HD3 PRO A 14 -3.039 7.721 -3.119 1.00 24.35 H new ATOM 196 N ASN A 15 2.087 8.985 -4.257 1.00 71.02 N ATOM 197 CA ASN A 15 3.507 8.861 -3.954 1.00 23.32 C ATOM 198 C ASN A 15 3.775 9.139 -2.477 1.00 13.03 C ATOM 199 O ASN A 15 2.886 9.576 -1.746 1.00 24.33 O ATOM 200 CB ASN A 15 4.322 9.823 -4.821 1.00 23.12 C ATOM 201 CG ASN A 15 4.132 9.566 -6.303 1.00 23.41 C ATOM 202 OD1 ASN A 15 3.733 8.474 -6.710 1.00 64.32 O ATOM 203 ND2 ASN A 15 4.419 10.574 -7.119 1.00 54.15 N ATOM 0 H ASN A 15 1.827 9.864 -4.704 1.00 71.02 H new ATOM 0 HA ASN A 15 3.811 7.838 -4.174 1.00 23.32 H new ATOM 0 HB2 ASN A 15 4.032 10.849 -4.593 1.00 23.12 H new ATOM 0 HB3 ASN A 15 5.379 9.727 -4.571 1.00 23.12 H new ATOM 0 HD21 ASN A 15 4.312 10.461 -8.127 1.00 54.15 H new ATOM 0 HD22 ASN A 15 4.747 11.461 -6.738 1.00 54.15 H new ATOM 210 N CYS A 16 5.005 8.882 -2.046 1.00 65.15 N ATOM 211 CA CYS A 16 5.392 9.105 -0.658 1.00 11.33 C ATOM 212 C CYS A 16 4.643 8.155 0.273 1.00 32.44 C ATOM 213 O CYS A 16 4.655 8.326 1.493 1.00 23.34 O ATOM 214 CB CYS A 16 5.114 10.554 -0.255 1.00 21.51 C ATOM 215 SG CYS A 16 6.008 11.095 1.237 1.00 61.20 S ATOM 0 H CYS A 16 5.752 8.519 -2.638 1.00 65.15 H new ATOM 0 HA CYS A 16 6.460 8.909 -0.569 1.00 11.33 H new ATOM 0 HB2 CYS A 16 5.383 11.208 -1.084 1.00 21.51 H new ATOM 0 HB3 CYS A 16 4.044 10.675 -0.088 1.00 21.51 H new ATOM 220 N LEU A 17 3.994 7.153 -0.309 1.00 74.43 N ATOM 221 CA LEU A 17 3.240 6.175 0.466 1.00 44.34 C ATOM 222 C LEU A 17 3.552 4.756 0.003 1.00 10.52 C ATOM 223 O LEU A 17 4.037 4.546 -1.109 1.00 2.22 O ATOM 224 CB LEU A 17 1.740 6.445 0.346 1.00 74.11 C ATOM 225 CG LEU A 17 0.860 5.852 1.447 1.00 61.11 C ATOM 226 CD1 LEU A 17 1.103 6.566 2.767 1.00 13.11 C ATOM 227 CD2 LEU A 17 -0.609 5.932 1.058 1.00 74.14 C ATOM 0 H LEU A 17 3.975 6.997 -1.317 1.00 74.43 H new ATOM 0 HA LEU A 17 3.537 6.270 1.511 1.00 44.34 H new ATOM 0 HB2 LEU A 17 1.586 7.524 0.327 1.00 74.11 H new ATOM 0 HB3 LEU A 17 1.397 6.057 -0.613 1.00 74.11 H new ATOM 0 HG LEU A 17 1.125 4.802 1.571 1.00 61.11 H new ATOM 0 HD11 LEU A 17 0.468 6.130 3.539 1.00 13.11 H new ATOM 0 HD12 LEU A 17 2.149 6.456 3.053 1.00 13.11 H new ATOM 0 HD13 LEU A 17 0.866 7.624 2.657 1.00 13.11 H new ATOM 0 HD21 LEU A 17 -1.220 5.505 1.854 1.00 74.14 H new ATOM 0 HD22 LEU A 17 -0.889 6.974 0.905 1.00 74.14 H new ATOM 0 HD23 LEU A 17 -0.772 5.374 0.136 1.00 74.14 H new ATOM 239 N CYS A 18 3.267 3.783 0.863 1.00 23.33 N ATOM 240 CA CYS A 18 3.515 2.382 0.542 1.00 44.43 C ATOM 241 C CYS A 18 2.225 1.571 0.615 1.00 12.01 C ATOM 242 O CYS A 18 1.439 1.715 1.553 1.00 61.23 O ATOM 243 CB CYS A 18 4.554 1.794 1.500 1.00 61.22 C ATOM 244 SG CYS A 18 6.146 2.680 1.505 1.00 74.31 S ATOM 0 H CYS A 18 2.864 3.939 1.787 1.00 23.33 H new ATOM 0 HA CYS A 18 3.899 2.331 -0.477 1.00 44.43 H new ATOM 0 HB2 CYS A 18 4.145 1.798 2.510 1.00 61.22 H new ATOM 0 HB3 CYS A 18 4.731 0.752 1.232 1.00 61.22 H new ATOM 249 N CYS A 19 2.012 0.717 -0.380 1.00 72.35 N ATOM 250 CA CYS A 19 0.818 -0.116 -0.432 1.00 14.03 C ATOM 251 C CYS A 19 1.133 -1.545 0.004 1.00 62.11 C ATOM 252 O CYS A 19 1.794 -2.292 -0.715 1.00 20.03 O ATOM 253 CB CYS A 19 0.232 -0.121 -1.845 1.00 62.34 C ATOM 254 SG CYS A 19 -1.360 -0.994 -1.989 1.00 44.52 S ATOM 0 H CYS A 19 2.653 0.584 -1.163 1.00 72.35 H new ATOM 0 HA CYS A 19 0.084 0.303 0.256 1.00 14.03 H new ATOM 0 HB2 CYS A 19 0.100 0.909 -2.175 1.00 62.34 H new ATOM 0 HB3 CYS A 19 0.950 -0.583 -2.522 1.00 62.34 H new ATOM 259 N GLY A 20 0.653 -1.916 1.187 1.00 22.33 N ATOM 260 CA GLY A 20 0.894 -3.254 1.698 1.00 42.35 C ATOM 261 C GLY A 20 0.218 -4.323 0.865 1.00 34.04 C ATOM 262 O GLY A 20 -0.929 -4.162 0.444 1.00 24.02 O ATOM 0 H GLY A 20 0.102 -1.315 1.800 1.00 22.33 H new ATOM 0 HA2 GLY A 20 1.967 -3.442 1.723 1.00 42.35 H new ATOM 0 HA3 GLY A 20 0.535 -3.317 2.725 1.00 42.35 H new ATOM 266 N LYS A 21 0.928 -5.420 0.624 1.00 52.23 N ATOM 267 CA LYS A 21 0.390 -6.522 -0.166 1.00 61.20 C ATOM 268 C LYS A 21 -1.035 -6.854 0.264 1.00 54.12 C ATOM 269 O LYS A 21 -1.849 -7.301 -0.545 1.00 1.42 O ATOM 270 CB LYS A 21 1.279 -7.760 -0.023 1.00 63.11 C ATOM 271 CG LYS A 21 0.875 -8.907 -0.933 1.00 41.01 C ATOM 272 CD LYS A 21 0.174 -10.011 -0.160 1.00 34.40 C ATOM 273 CE LYS A 21 -0.716 -10.847 -1.066 1.00 52.14 C ATOM 274 NZ LYS A 21 0.072 -11.589 -2.088 1.00 60.41 N ATOM 0 H LYS A 21 1.878 -5.570 0.964 1.00 52.23 H new ATOM 0 HA LYS A 21 0.373 -6.213 -1.211 1.00 61.20 H new ATOM 0 HB2 LYS A 21 2.311 -7.483 -0.238 1.00 63.11 H new ATOM 0 HB3 LYS A 21 1.250 -8.101 1.012 1.00 63.11 H new ATOM 0 HG2 LYS A 21 0.216 -8.536 -1.717 1.00 41.01 H new ATOM 0 HG3 LYS A 21 1.760 -9.311 -1.425 1.00 41.01 H new ATOM 0 HD2 LYS A 21 0.917 -10.652 0.315 1.00 34.40 H new ATOM 0 HD3 LYS A 21 -0.426 -9.573 0.638 1.00 34.40 H new ATOM 0 HE2 LYS A 21 -1.285 -11.554 -0.463 1.00 52.14 H new ATOM 0 HE3 LYS A 21 -1.438 -10.199 -1.564 1.00 52.14 H new ATOM 0 HZ1 LYS A 21 -0.570 -12.160 -2.674 1.00 60.41 H new ATOM 0 HZ2 LYS A 21 0.583 -10.913 -2.691 1.00 60.41 H new ATOM 0 HZ3 LYS A 21 0.755 -12.214 -1.614 1.00 60.41 H new ATOM 288 N TYR A 22 -1.330 -6.633 1.540 1.00 52.55 N ATOM 289 CA TYR A 22 -2.657 -6.910 2.076 1.00 52.23 C ATOM 290 C TYR A 22 -3.610 -5.749 1.802 1.00 32.54 C ATOM 291 O TYR A 22 -4.446 -5.406 2.636 1.00 20.44 O ATOM 292 CB TYR A 22 -2.578 -7.172 3.581 1.00 65.11 C ATOM 293 CG TYR A 22 -1.894 -8.475 3.933 1.00 55.14 C ATOM 294 CD1 TYR A 22 -2.477 -9.695 3.616 1.00 74.33 C ATOM 295 CD2 TYR A 22 -0.667 -8.484 4.584 1.00 12.23 C ATOM 296 CE1 TYR A 22 -1.858 -10.888 3.935 1.00 63.02 C ATOM 297 CE2 TYR A 22 -0.039 -9.672 4.906 1.00 41.32 C ATOM 298 CZ TYR A 22 -0.638 -10.871 4.580 1.00 53.21 C ATOM 299 OH TYR A 22 -0.017 -12.056 4.901 1.00 72.31 O ATOM 0 H TYR A 22 -0.668 -6.263 2.222 1.00 52.55 H new ATOM 0 HA TYR A 22 -3.043 -7.799 1.578 1.00 52.23 H new ATOM 0 HB2 TYR A 22 -2.043 -6.350 4.057 1.00 65.11 H new ATOM 0 HB3 TYR A 22 -3.587 -7.177 3.994 1.00 65.11 H new ATOM 0 HD1 TYR A 22 -3.432 -9.711 3.111 1.00 74.33 H new ATOM 0 HD2 TYR A 22 -0.196 -7.547 4.843 1.00 12.23 H new ATOM 0 HE1 TYR A 22 -2.326 -11.828 3.681 1.00 63.02 H new ATOM 0 HE2 TYR A 22 0.916 -9.662 5.410 1.00 41.32 H new ATOM 0 HH TYR A 22 0.833 -11.868 5.350 1.00 72.31 H new ATOM 309 N GLY A 23 -3.475 -5.149 0.622 1.00 11.33 N ATOM 310 CA GLY A 23 -4.329 -4.034 0.256 1.00 13.34 C ATOM 311 C GLY A 23 -4.443 -3.003 1.362 1.00 13.23 C ATOM 312 O GLY A 23 -5.533 -2.505 1.646 1.00 24.24 O ATOM 0 H GLY A 23 -2.790 -5.415 -0.086 1.00 11.33 H new ATOM 0 HA2 GLY A 23 -3.934 -3.557 -0.641 1.00 13.34 H new ATOM 0 HA3 GLY A 23 -5.323 -4.407 0.008 1.00 13.34 H new ATOM 316 N PHE A 24 -3.316 -2.684 1.989 1.00 54.24 N ATOM 317 CA PHE A 24 -3.294 -1.708 3.071 1.00 51.44 C ATOM 318 C PHE A 24 -2.200 -0.669 2.845 1.00 5.03 C ATOM 319 O PHE A 24 -1.014 -0.951 3.027 1.00 64.35 O ATOM 320 CB PHE A 24 -3.079 -2.409 4.415 1.00 60.35 C ATOM 321 CG PHE A 24 -3.484 -1.576 5.597 1.00 31.21 C ATOM 322 CD1 PHE A 24 -2.720 -0.489 5.990 1.00 12.30 C ATOM 323 CD2 PHE A 24 -4.628 -1.881 6.316 1.00 12.22 C ATOM 324 CE1 PHE A 24 -3.090 0.280 7.078 1.00 34.14 C ATOM 325 CE2 PHE A 24 -5.004 -1.116 7.404 1.00 4.04 C ATOM 326 CZ PHE A 24 -4.233 -0.035 7.786 1.00 12.12 C ATOM 0 H PHE A 24 -2.406 -3.087 1.766 1.00 54.24 H new ATOM 0 HA PHE A 24 -4.257 -1.198 3.086 1.00 51.44 H new ATOM 0 HB2 PHE A 24 -3.646 -3.340 4.425 1.00 60.35 H new ATOM 0 HB3 PHE A 24 -2.027 -2.676 4.512 1.00 60.35 H new ATOM 0 HD1 PHE A 24 -1.825 -0.239 5.440 1.00 12.30 H new ATOM 0 HD2 PHE A 24 -5.233 -2.726 6.023 1.00 12.22 H new ATOM 0 HE1 PHE A 24 -2.486 1.125 7.373 1.00 34.14 H new ATOM 0 HE2 PHE A 24 -5.899 -1.363 7.955 1.00 4.04 H new ATOM 0 HZ PHE A 24 -4.524 0.563 8.637 1.00 12.12 H new ATOM 336 N CYS A 25 -2.604 0.532 2.447 1.00 2.12 N ATOM 337 CA CYS A 25 -1.660 1.614 2.195 1.00 31.03 C ATOM 338 C CYS A 25 -1.375 2.396 3.473 1.00 23.13 C ATOM 339 O CYS A 25 -2.289 2.914 4.114 1.00 24.03 O ATOM 340 CB CYS A 25 -2.204 2.554 1.119 1.00 51.15 C ATOM 341 SG CYS A 25 -1.967 1.953 -0.584 1.00 21.31 S ATOM 0 H CYS A 25 -3.581 0.781 2.292 1.00 2.12 H new ATOM 0 HA CYS A 25 -0.727 1.173 1.844 1.00 31.03 H new ATOM 0 HB2 CYS A 25 -3.269 2.710 1.293 1.00 51.15 H new ATOM 0 HB3 CYS A 25 -1.719 3.525 1.221 1.00 51.15 H new ATOM 346 N GLY A 26 -0.099 2.479 3.839 1.00 22.12 N ATOM 347 CA GLY A 26 0.284 3.199 5.038 1.00 4.21 C ATOM 348 C GLY A 26 1.653 3.839 4.918 1.00 21.10 C ATOM 349 O GLY A 26 2.142 4.072 3.812 1.00 2.51 O ATOM 0 H GLY A 26 0.676 2.060 3.325 1.00 22.12 H new ATOM 0 HA2 GLY A 26 -0.457 3.970 5.247 1.00 4.21 H new ATOM 0 HA3 GLY A 26 0.280 2.514 5.886 1.00 4.21 H new ATOM 353 N SER A 27 2.273 4.125 6.058 1.00 45.13 N ATOM 354 CA SER A 27 3.592 4.747 6.076 1.00 2.41 C ATOM 355 C SER A 27 4.514 4.040 7.065 1.00 11.54 C ATOM 356 O SER A 27 4.149 3.019 7.649 1.00 65.41 O ATOM 357 CB SER A 27 3.477 6.229 6.440 1.00 54.44 C ATOM 358 OG SER A 27 4.683 6.918 6.163 1.00 72.03 O ATOM 0 H SER A 27 1.883 3.936 6.981 1.00 45.13 H new ATOM 0 HA SER A 27 4.021 4.657 5.078 1.00 2.41 H new ATOM 0 HB2 SER A 27 2.659 6.682 5.879 1.00 54.44 H new ATOM 0 HB3 SER A 27 3.232 6.329 7.497 1.00 54.44 H new ATOM 0 HG SER A 27 4.582 7.863 6.403 1.00 72.03 H new ATOM 364 N GLY A 28 5.710 4.591 7.249 1.00 50.40 N ATOM 365 CA GLY A 28 6.665 4.000 8.168 1.00 40.20 C ATOM 366 C GLY A 28 7.282 2.727 7.624 1.00 63.33 C ATOM 367 O GLY A 28 6.719 2.088 6.735 1.00 32.13 O ATOM 0 H GLY A 28 6.034 5.436 6.778 1.00 50.40 H new ATOM 0 HA2 GLY A 28 7.455 4.721 8.380 1.00 40.20 H new ATOM 0 HA3 GLY A 28 6.168 3.784 9.114 1.00 40.20 H new ATOM 371 N ASP A 29 8.441 2.359 8.157 1.00 4.24 N ATOM 372 CA ASP A 29 9.136 1.153 7.719 1.00 61.34 C ATOM 373 C ASP A 29 8.308 -0.092 8.022 1.00 65.44 C ATOM 374 O ASP A 29 8.550 -1.160 7.462 1.00 51.22 O ATOM 375 CB ASP A 29 10.503 1.051 8.399 1.00 14.53 C ATOM 376 CG ASP A 29 11.257 2.365 8.385 1.00 40.42 C ATOM 377 OD1 ASP A 29 11.781 2.760 9.448 1.00 21.00 O ATOM 378 OD2 ASP A 29 11.323 3.000 7.312 1.00 31.14 O ATOM 0 H ASP A 29 8.920 2.878 8.893 1.00 4.24 H new ATOM 0 HA ASP A 29 9.280 1.217 6.640 1.00 61.34 H new ATOM 0 HB2 ASP A 29 10.369 0.724 9.430 1.00 14.53 H new ATOM 0 HB3 ASP A 29 11.099 0.288 7.897 1.00 14.53 H new ATOM 384 N ALA A 30 7.332 0.056 8.911 1.00 15.23 N ATOM 385 CA ALA A 30 6.467 -1.056 9.288 1.00 23.42 C ATOM 386 C ALA A 30 5.705 -1.592 8.080 1.00 42.43 C ATOM 387 O ALA A 30 5.410 -2.784 8.000 1.00 12.21 O ATOM 388 CB ALA A 30 5.498 -0.625 10.378 1.00 3.13 C ATOM 0 H ALA A 30 7.120 0.935 9.384 1.00 15.23 H new ATOM 0 HA ALA A 30 7.095 -1.859 9.674 1.00 23.42 H new ATOM 0 HB1 ALA A 30 4.859 -1.465 10.649 1.00 3.13 H new ATOM 0 HB2 ALA A 30 6.058 -0.297 11.254 1.00 3.13 H new ATOM 0 HB3 ALA A 30 4.882 0.197 10.013 1.00 3.13 H new ATOM 394 N TYR A 31 5.388 -0.703 7.146 1.00 72.35 N ATOM 395 CA TYR A 31 4.656 -1.086 5.944 1.00 63.33 C ATOM 396 C TYR A 31 5.481 -0.806 4.691 1.00 2.52 C ATOM 397 O TYR A 31 5.201 -1.337 3.617 1.00 55.31 O ATOM 398 CB TYR A 31 3.325 -0.335 5.871 1.00 24.31 C ATOM 399 CG TYR A 31 2.391 -0.647 7.018 1.00 52.45 C ATOM 400 CD1 TYR A 31 1.527 -1.734 6.961 1.00 44.13 C ATOM 401 CD2 TYR A 31 2.371 0.146 8.158 1.00 65.40 C ATOM 402 CE1 TYR A 31 0.671 -2.020 8.006 1.00 34.15 C ATOM 403 CE2 TYR A 31 1.519 -0.134 9.209 1.00 33.03 C ATOM 404 CZ TYR A 31 0.671 -1.219 9.128 1.00 42.02 C ATOM 405 OH TYR A 31 -0.179 -1.503 10.173 1.00 74.34 O ATOM 0 H TYR A 31 5.626 0.287 7.197 1.00 72.35 H new ATOM 0 HA TYR A 31 4.459 -2.157 5.995 1.00 63.33 H new ATOM 0 HB2 TYR A 31 3.522 0.737 5.855 1.00 24.31 H new ATOM 0 HB3 TYR A 31 2.829 -0.582 4.932 1.00 24.31 H new ATOM 0 HD1 TYR A 31 1.525 -2.365 6.085 1.00 44.13 H new ATOM 0 HD2 TYR A 31 3.033 0.997 8.224 1.00 65.40 H new ATOM 0 HE1 TYR A 31 0.004 -2.868 7.945 1.00 34.15 H new ATOM 0 HE2 TYR A 31 1.517 0.493 10.089 1.00 33.03 H new ATOM 0 HH TYR A 31 -0.053 -0.843 10.886 1.00 74.34 H new ATOM 415 N CYS A 32 6.501 0.034 4.838 1.00 32.12 N ATOM 416 CA CYS A 32 7.368 0.386 3.721 1.00 63.02 C ATOM 417 C CYS A 32 8.544 -0.581 3.619 1.00 3.11 C ATOM 418 O CYS A 32 9.122 -0.760 2.548 1.00 24.34 O ATOM 419 CB CYS A 32 7.883 1.818 3.881 1.00 70.30 C ATOM 420 SG CYS A 32 6.696 3.098 3.362 1.00 42.40 S ATOM 0 H CYS A 32 6.747 0.483 5.720 1.00 32.12 H new ATOM 0 HA CYS A 32 6.784 0.317 2.803 1.00 63.02 H new ATOM 0 HB2 CYS A 32 8.146 1.984 4.926 1.00 70.30 H new ATOM 0 HB3 CYS A 32 8.799 1.930 3.301 1.00 70.30 H new ATOM 425 N GLY A 33 8.891 -1.203 4.742 1.00 72.41 N ATOM 426 CA GLY A 33 9.995 -2.144 4.757 1.00 4.31 C ATOM 427 C GLY A 33 9.788 -3.298 3.796 1.00 61.43 C ATOM 428 O GLY A 33 8.674 -3.533 3.330 1.00 14.20 O ATOM 0 H GLY A 33 8.427 -1.072 5.641 1.00 72.41 H new ATOM 0 HA2 GLY A 33 10.917 -1.622 4.499 1.00 4.31 H new ATOM 0 HA3 GLY A 33 10.121 -2.535 5.767 1.00 4.31 H new ATOM 432 N ALA A 34 10.864 -4.017 3.496 1.00 24.31 N ATOM 433 CA ALA A 34 10.795 -5.152 2.584 1.00 60.32 C ATOM 434 C ALA A 34 10.249 -6.390 3.288 1.00 44.23 C ATOM 435 O ALA A 34 10.881 -6.930 4.195 1.00 64.34 O ATOM 436 CB ALA A 34 12.168 -5.440 1.996 1.00 34.51 C ATOM 0 H ALA A 34 11.795 -3.834 3.871 1.00 24.31 H new ATOM 0 HA ALA A 34 10.111 -4.895 1.775 1.00 60.32 H new ATOM 0 HB1 ALA A 34 12.102 -6.290 1.317 1.00 34.51 H new ATOM 0 HB2 ALA A 34 12.521 -4.565 1.449 1.00 34.51 H new ATOM 0 HB3 ALA A 34 12.867 -5.671 2.800 1.00 34.51 H new ATOM 442 N GLY A 35 9.070 -6.834 2.864 1.00 52.33 N ATOM 443 CA GLY A 35 8.458 -8.005 3.466 1.00 72.23 C ATOM 444 C GLY A 35 6.946 -7.991 3.354 1.00 5.22 C ATOM 445 O GLY A 35 6.304 -9.039 3.406 1.00 10.33 O ATOM 0 H GLY A 35 8.528 -6.404 2.115 1.00 52.33 H new ATOM 0 HA2 GLY A 35 8.847 -8.902 2.985 1.00 72.23 H new ATOM 0 HA3 GLY A 35 8.741 -8.059 4.517 1.00 72.23 H new ATOM 449 N SER A 36 6.377 -6.799 3.204 1.00 52.01 N ATOM 450 CA SER A 36 4.930 -6.653 3.092 1.00 74.32 C ATOM 451 C SER A 36 4.571 -5.600 2.048 1.00 70.31 C ATOM 452 O SER A 36 3.421 -5.171 1.952 1.00 62.14 O ATOM 453 CB SER A 36 4.328 -6.271 4.445 1.00 61.02 C ATOM 454 OG SER A 36 2.925 -6.096 4.348 1.00 32.52 O ATOM 0 H SER A 36 6.895 -5.922 3.157 1.00 52.01 H new ATOM 0 HA SER A 36 4.516 -7.611 2.776 1.00 74.32 H new ATOM 0 HB2 SER A 36 4.551 -7.047 5.178 1.00 61.02 H new ATOM 0 HB3 SER A 36 4.788 -5.351 4.805 1.00 61.02 H new ATOM 0 HG SER A 36 2.702 -5.717 3.472 1.00 32.52 H new ATOM 460 N CYS A 37 5.563 -5.188 1.265 1.00 65.21 N ATOM 461 CA CYS A 37 5.354 -4.186 0.228 1.00 72.30 C ATOM 462 C CYS A 37 4.966 -4.843 -1.093 1.00 12.54 C ATOM 463 O CYS A 37 5.562 -5.838 -1.501 1.00 61.51 O ATOM 464 CB CYS A 37 6.619 -3.346 0.039 1.00 61.13 C ATOM 465 SG CYS A 37 6.353 -1.797 -0.882 1.00 45.54 S ATOM 0 H CYS A 37 6.520 -5.534 1.330 1.00 65.21 H new ATOM 0 HA CYS A 37 4.538 -3.537 0.545 1.00 72.30 H new ATOM 0 HB2 CYS A 37 7.033 -3.107 1.019 1.00 61.13 H new ATOM 0 HB3 CYS A 37 7.364 -3.944 -0.485 1.00 61.13 H new ATOM 470 N GLN A 38 3.961 -4.278 -1.755 1.00 12.12 N ATOM 471 CA GLN A 38 3.492 -4.810 -3.029 1.00 53.12 C ATOM 472 C GLN A 38 3.417 -3.710 -4.083 1.00 51.43 C ATOM 473 O GLN A 38 3.950 -3.852 -5.183 1.00 20.22 O ATOM 474 CB GLN A 38 2.120 -5.465 -2.859 1.00 72.22 C ATOM 475 CG GLN A 38 1.431 -5.784 -4.176 1.00 4.35 C ATOM 476 CD GLN A 38 0.067 -6.416 -3.982 1.00 11.22 C ATOM 477 OE1 GLN A 38 -0.115 -7.612 -4.213 1.00 31.04 O ATOM 478 NE2 GLN A 38 -0.902 -5.615 -3.557 1.00 45.42 N ATOM 0 H GLN A 38 3.457 -3.453 -1.431 1.00 12.12 H new ATOM 0 HA GLN A 38 4.206 -5.562 -3.365 1.00 53.12 H new ATOM 0 HB2 GLN A 38 2.234 -6.385 -2.286 1.00 72.22 H new ATOM 0 HB3 GLN A 38 1.481 -4.803 -2.275 1.00 72.22 H new ATOM 0 HG2 GLN A 38 1.324 -4.868 -4.757 1.00 4.35 H new ATOM 0 HG3 GLN A 38 2.060 -6.458 -4.757 1.00 4.35 H new ATOM 0 HE21 GLN A 38 -0.708 -4.630 -3.378 1.00 45.42 H new ATOM 0 HE22 GLN A 38 -1.841 -5.984 -3.410 1.00 45.42 H new ATOM 487 N SER A 39 2.748 -2.613 -3.740 1.00 62.32 N ATOM 488 CA SER A 39 2.599 -1.490 -4.658 1.00 25.53 C ATOM 489 C SER A 39 3.097 -0.197 -4.020 1.00 32.00 C ATOM 490 O SER A 39 3.151 -0.077 -2.796 1.00 21.53 O ATOM 491 CB SER A 39 1.135 -1.336 -5.075 1.00 31.24 C ATOM 492 OG SER A 39 0.880 -0.032 -5.567 1.00 53.01 O ATOM 0 H SER A 39 2.301 -2.479 -2.833 1.00 62.32 H new ATOM 0 HA SER A 39 3.202 -1.693 -5.543 1.00 25.53 H new ATOM 0 HB2 SER A 39 0.893 -2.071 -5.842 1.00 31.24 H new ATOM 0 HB3 SER A 39 0.487 -1.540 -4.222 1.00 31.24 H new ATOM 0 HG SER A 39 -0.062 0.041 -5.828 1.00 53.01 H new ATOM 498 N GLN A 40 3.458 0.769 -4.859 1.00 62.11 N ATOM 499 CA GLN A 40 3.952 2.054 -4.378 1.00 11.44 C ATOM 500 C GLN A 40 5.117 1.862 -3.412 1.00 31.11 C ATOM 501 O GLN A 40 5.152 2.461 -2.337 1.00 54.12 O ATOM 502 CB GLN A 40 2.828 2.830 -3.691 1.00 45.43 C ATOM 503 CG GLN A 40 1.659 3.148 -4.608 1.00 71.05 C ATOM 504 CD GLN A 40 2.087 3.871 -5.870 1.00 70.21 C ATOM 505 OE1 GLN A 40 3.114 4.551 -5.892 1.00 53.24 O ATOM 506 NE2 GLN A 40 1.303 3.726 -6.932 1.00 40.40 N ATOM 0 H GLN A 40 3.418 0.686 -5.875 1.00 62.11 H new ATOM 0 HA GLN A 40 4.306 2.624 -5.237 1.00 11.44 H new ATOM 0 HB2 GLN A 40 2.465 2.252 -2.841 1.00 45.43 H new ATOM 0 HB3 GLN A 40 3.231 3.762 -3.294 1.00 45.43 H new ATOM 0 HG2 GLN A 40 1.152 2.222 -4.879 1.00 71.05 H new ATOM 0 HG3 GLN A 40 0.936 3.761 -4.070 1.00 71.05 H new ATOM 0 HE21 GLN A 40 0.461 3.153 -6.870 1.00 40.40 H new ATOM 0 HE22 GLN A 40 1.543 4.187 -7.810 1.00 40.40 H new ATOM 515 N CYS A 41 6.070 1.022 -3.802 1.00 72.21 N ATOM 516 CA CYS A 41 7.238 0.749 -2.972 1.00 54.34 C ATOM 517 C CYS A 41 8.281 1.853 -3.122 1.00 23.11 C ATOM 518 O CYS A 41 9.380 1.617 -3.624 1.00 11.40 O ATOM 519 CB CYS A 41 7.850 -0.602 -3.345 1.00 24.33 C ATOM 520 SG CYS A 41 6.884 -2.039 -2.779 1.00 60.54 S ATOM 0 H CYS A 41 6.056 0.518 -4.689 1.00 72.21 H new ATOM 0 HA CYS A 41 6.915 0.718 -1.931 1.00 54.34 H new ATOM 0 HB2 CYS A 41 7.957 -0.654 -4.429 1.00 24.33 H new ATOM 0 HB3 CYS A 41 8.853 -0.663 -2.923 1.00 24.33 H new ATOM 525 N ARG A 42 7.929 3.056 -2.683 1.00 52.53 N ATOM 526 CA ARG A 42 8.833 4.197 -2.770 1.00 4.14 C ATOM 527 C ARG A 42 8.342 5.348 -1.897 1.00 52.33 C ATOM 528 O ARG A 42 8.644 6.511 -2.159 1.00 43.22 O ATOM 529 CB ARG A 42 8.965 4.662 -4.220 1.00 32.44 C ATOM 530 CG ARG A 42 10.176 5.545 -4.469 1.00 70.53 C ATOM 531 CD ARG A 42 10.690 5.400 -5.893 1.00 3.44 C ATOM 532 NE ARG A 42 11.203 4.057 -6.154 1.00 71.33 N ATOM 533 CZ ARG A 42 12.366 3.612 -5.690 1.00 75.40 C ATOM 534 NH1 ARG A 42 13.131 4.397 -4.945 1.00 62.35 N ATOM 535 NH2 ARG A 42 12.764 2.378 -5.971 1.00 73.41 N ATOM 0 H ARG A 42 7.024 3.267 -2.263 1.00 52.53 H new ATOM 0 HA ARG A 42 9.811 3.881 -2.408 1.00 4.14 H new ATOM 0 HB2 ARG A 42 9.024 3.788 -4.869 1.00 32.44 H new ATOM 0 HB3 ARG A 42 8.064 5.208 -4.501 1.00 32.44 H new ATOM 0 HG2 ARG A 42 9.913 6.586 -4.280 1.00 70.53 H new ATOM 0 HG3 ARG A 42 10.968 5.284 -3.767 1.00 70.53 H new ATOM 0 HD2 ARG A 42 9.886 5.624 -6.594 1.00 3.44 H new ATOM 0 HD3 ARG A 42 11.479 6.131 -6.070 1.00 3.44 H new ATOM 0 HE ARG A 42 10.638 3.427 -6.723 1.00 71.33 H new ATOM 0 HH11 ARG A 42 12.828 5.346 -4.726 1.00 62.35 H new ATOM 0 HH12 ARG A 42 14.023 4.052 -4.590 1.00 62.35 H new ATOM 0 HH21 ARG A 42 12.177 1.771 -6.543 1.00 73.41 H new ATOM 0 HH22 ARG A 42 13.657 2.037 -5.615 1.00 73.41 H new ATOM 549 N GLY A 43 7.580 5.014 -0.860 1.00 45.31 N ATOM 550 CA GLY A 43 7.058 6.031 0.034 1.00 51.44 C ATOM 551 C GLY A 43 8.141 6.675 0.877 1.00 74.34 C ATOM 552 O GLY A 43 9.312 6.305 0.784 1.00 3.14 O ATOM 0 H GLY A 43 7.315 4.058 -0.623 1.00 45.31 H new ATOM 0 HA2 GLY A 43 6.552 6.799 -0.551 1.00 51.44 H new ATOM 0 HA3 GLY A 43 6.310 5.585 0.689 1.00 51.44 H new ATOM 556 N CYS A 44 7.752 7.642 1.701 1.00 15.14 N ATOM 557 CA CYS A 44 8.699 8.340 2.562 1.00 12.50 C ATOM 558 C CYS A 44 8.745 7.703 3.948 1.00 61.02 C ATOM 559 O CYS A 44 9.544 8.099 4.798 1.00 75.51 O ATOM 560 CB CYS A 44 8.319 9.818 2.681 1.00 54.10 C ATOM 561 SG CYS A 44 7.927 10.614 1.090 1.00 53.53 S ATOM 0 H CYS A 44 6.787 7.960 1.791 1.00 15.14 H new ATOM 0 HA CYS A 44 9.688 8.261 2.111 1.00 12.50 H new ATOM 0 HB2 CYS A 44 7.458 9.909 3.343 1.00 54.10 H new ATOM 0 HB3 CYS A 44 9.141 10.357 3.152 1.00 54.10 H new