USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 270 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 7 SER OG : rot 170:sc= -0.096 USER MOD Set 1.2: A 32 LYS NZ :NH3+ -167:sc= 0.427 (180deg=-0.0935) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0676 USER MOD Single : A 10 THR OG1 : rot 172:sc= 0.0932 USER MOD Single : A 11 ASN : amide:sc= -0.836 K(o=-0.84,f=0.096) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 32:sc= 0.137 USER MOD Single : A 20 ASN : amide:sc= -1.11 K(o=-1.1,f=-8.4!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 78:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 2 -1.253 -8.099 -6.607 1.00 4.25 N ATOM 21 CA CYS A 2 -0.572 -6.877 -6.128 1.00 23.41 C ATOM 22 C CYS A 2 -1.550 -5.684 -5.994 1.00 4.42 C ATOM 23 O CYS A 2 -1.861 -5.014 -6.994 1.00 44.45 O ATOM 24 CB CYS A 2 0.644 -6.523 -7.020 1.00 55.02 C ATOM 25 SG CYS A 2 2.027 -7.719 -6.971 1.00 4.15 S ATOM 0 HA CYS A 2 -0.194 -7.089 -5.128 1.00 23.41 H new ATOM 0 HB2 CYS A 2 0.302 -6.431 -8.051 1.00 55.02 H new ATOM 0 HB3 CYS A 2 1.021 -5.545 -6.720 1.00 55.02 H new ATOM 30 N TYR A 3 -2.030 -5.451 -4.744 1.00 53.52 N ATOM 31 CA TYR A 3 -3.036 -4.412 -4.410 1.00 73.44 C ATOM 32 C TYR A 3 -2.606 -3.029 -4.931 1.00 44.11 C ATOM 33 O TYR A 3 -1.563 -2.518 -4.525 1.00 0.25 O ATOM 34 CB TYR A 3 -3.256 -4.357 -2.868 1.00 72.50 C ATOM 35 CG TYR A 3 -4.355 -3.373 -2.387 1.00 35.41 C ATOM 36 CD1 TYR A 3 -5.676 -3.472 -2.848 1.00 41.34 C ATOM 37 CD2 TYR A 3 -4.067 -2.344 -1.481 1.00 10.23 C ATOM 38 CE1 TYR A 3 -6.651 -2.581 -2.423 1.00 13.34 C ATOM 39 CE2 TYR A 3 -5.035 -1.456 -1.062 1.00 52.01 C ATOM 40 CZ TYR A 3 -6.323 -1.571 -1.532 1.00 20.02 C ATOM 41 OH TYR A 3 -7.283 -0.668 -1.120 1.00 22.11 O ATOM 0 H TYR A 3 -1.725 -5.987 -3.932 1.00 53.52 H new ATOM 0 HA TYR A 3 -3.973 -4.680 -4.899 1.00 73.44 H new ATOM 0 HB2 TYR A 3 -3.510 -5.358 -2.518 1.00 72.50 H new ATOM 0 HB3 TYR A 3 -2.314 -4.083 -2.393 1.00 72.50 H new ATOM 0 HD1 TYR A 3 -5.938 -4.254 -3.545 1.00 41.34 H new ATOM 0 HD2 TYR A 3 -3.061 -2.244 -1.101 1.00 10.23 H new ATOM 0 HE1 TYR A 3 -7.664 -2.674 -2.786 1.00 13.34 H new ATOM 0 HE2 TYR A 3 -4.782 -0.671 -0.365 1.00 52.01 H new ATOM 0 HH TYR A 3 -6.883 -0.028 -0.495 1.00 22.11 H new ATOM 51 N THR A 4 -3.409 -2.456 -5.840 1.00 4.32 N ATOM 52 CA THR A 4 -3.118 -1.174 -6.478 1.00 63.34 C ATOM 53 C THR A 4 -3.842 -0.036 -5.730 1.00 23.35 C ATOM 54 O THR A 4 -5.073 -0.024 -5.640 1.00 0.32 O ATOM 55 CB THR A 4 -3.530 -1.210 -7.985 1.00 3.44 C ATOM 56 OG1 THR A 4 -3.033 -2.430 -8.567 1.00 72.42 O ATOM 57 CG2 THR A 4 -2.964 -0.002 -8.761 1.00 1.24 C ATOM 0 H THR A 4 -4.284 -2.877 -6.152 1.00 4.32 H new ATOM 0 HA THR A 4 -2.045 -0.987 -6.429 1.00 63.34 H new ATOM 0 HB THR A 4 -4.617 -1.164 -8.049 1.00 3.44 H new ATOM 0 HG1 THR A 4 -3.286 -2.468 -9.513 1.00 72.42 H new ATOM 0 HG21 THR A 4 -3.272 -0.063 -9.805 1.00 1.24 H new ATOM 0 HG22 THR A 4 -3.344 0.922 -8.324 1.00 1.24 H new ATOM 0 HG23 THR A 4 -1.876 -0.010 -8.703 1.00 1.24 H new ATOM 65 N PHE A 5 -3.055 0.896 -5.173 1.00 2.52 N ATOM 66 CA PHE A 5 -3.549 2.071 -4.425 1.00 5.20 C ATOM 67 C PHE A 5 -2.705 3.292 -4.810 1.00 2.21 C ATOM 68 O PHE A 5 -1.488 3.185 -4.951 1.00 52.34 O ATOM 69 CB PHE A 5 -3.516 1.807 -2.884 1.00 2.15 C ATOM 70 CG PHE A 5 -2.201 1.233 -2.335 1.00 23.14 C ATOM 71 CD1 PHE A 5 -1.897 -0.108 -2.520 1.00 55.43 C ATOM 72 CD2 PHE A 5 -1.295 2.015 -1.621 1.00 52.32 C ATOM 73 CE1 PHE A 5 -0.750 -0.664 -2.023 1.00 21.12 C ATOM 74 CE2 PHE A 5 -0.137 1.459 -1.112 1.00 72.40 C ATOM 75 CZ PHE A 5 0.137 0.112 -1.316 1.00 52.14 C ATOM 0 H PHE A 5 -2.037 0.857 -5.228 1.00 2.52 H new ATOM 0 HA PHE A 5 -4.589 2.264 -4.687 1.00 5.20 H new ATOM 0 HB2 PHE A 5 -3.725 2.744 -2.369 1.00 2.15 H new ATOM 0 HB3 PHE A 5 -4.324 1.119 -2.634 1.00 2.15 H new ATOM 0 HD1 PHE A 5 -2.585 -0.731 -3.072 1.00 55.43 H new ATOM 0 HD2 PHE A 5 -1.500 3.064 -1.464 1.00 52.32 H new ATOM 0 HE1 PHE A 5 -0.542 -1.711 -2.186 1.00 21.12 H new ATOM 0 HE2 PHE A 5 0.556 2.072 -0.555 1.00 72.40 H new ATOM 0 HZ PHE A 5 1.043 -0.323 -0.921 1.00 52.14 H new ATOM 85 N ARG A 6 -3.351 4.453 -4.958 1.00 31.32 N ATOM 86 CA ARG A 6 -2.718 5.670 -5.492 1.00 24.24 C ATOM 87 C ARG A 6 -2.756 6.762 -4.431 1.00 62.52 C ATOM 88 O ARG A 6 -3.745 6.903 -3.712 1.00 10.42 O ATOM 89 CB ARG A 6 -3.443 6.103 -6.809 1.00 13.52 C ATOM 90 CG ARG A 6 -2.775 7.262 -7.603 1.00 33.13 C ATOM 91 CD ARG A 6 -3.171 8.669 -7.132 1.00 15.13 C ATOM 92 NE ARG A 6 -2.481 9.720 -7.887 1.00 73.54 N ATOM 93 CZ ARG A 6 -2.829 11.015 -7.900 1.00 11.33 C ATOM 94 NH1 ARG A 6 -3.877 11.450 -7.196 1.00 15.20 N ATOM 95 NH2 ARG A 6 -2.130 11.878 -8.626 1.00 73.44 N ATOM 0 H ARG A 6 -4.332 4.579 -4.710 1.00 31.32 H new ATOM 0 HA ARG A 6 -1.674 5.480 -5.739 1.00 24.24 H new ATOM 0 HB2 ARG A 6 -3.515 5.234 -7.464 1.00 13.52 H new ATOM 0 HB3 ARG A 6 -4.462 6.399 -6.559 1.00 13.52 H new ATOM 0 HG2 ARG A 6 -1.692 7.159 -7.529 1.00 33.13 H new ATOM 0 HG3 ARG A 6 -3.033 7.159 -8.657 1.00 33.13 H new ATOM 0 HD2 ARG A 6 -4.248 8.796 -7.237 1.00 15.13 H new ATOM 0 HD3 ARG A 6 -2.940 8.774 -6.072 1.00 15.13 H new ATOM 0 HE ARG A 6 -1.673 9.444 -8.446 1.00 73.54 H new ATOM 0 HH11 ARG A 6 -4.425 10.794 -6.639 1.00 15.20 H new ATOM 0 HH12 ARG A 6 -4.130 12.438 -7.216 1.00 15.20 H new ATOM 0 HH21 ARG A 6 -1.331 11.556 -9.172 1.00 73.44 H new ATOM 0 HH22 ARG A 6 -2.392 12.864 -8.638 1.00 73.44 H new ATOM 109 N SER A 7 -1.679 7.546 -4.366 1.00 25.03 N ATOM 110 CA SER A 7 -1.520 8.605 -3.379 1.00 34.13 C ATOM 111 C SER A 7 -1.133 9.916 -4.073 1.00 41.12 C ATOM 112 O SER A 7 -0.113 9.971 -4.752 1.00 63.43 O ATOM 113 CB SER A 7 -0.450 8.169 -2.356 1.00 63.21 C ATOM 114 OG SER A 7 -0.790 6.928 -1.766 1.00 13.34 O ATOM 0 H SER A 7 -0.888 7.460 -5.004 1.00 25.03 H new ATOM 0 HA SER A 7 -2.459 8.778 -2.854 1.00 34.13 H new ATOM 0 HB2 SER A 7 0.519 8.088 -2.849 1.00 63.21 H new ATOM 0 HB3 SER A 7 -0.351 8.929 -1.581 1.00 63.21 H new ATOM 0 HG SER A 7 -0.029 6.593 -1.247 1.00 13.34 H new ATOM 120 N GLU A 8 -1.965 10.960 -3.899 1.00 53.14 N ATOM 121 CA GLU A 8 -1.734 12.307 -4.460 1.00 10.14 C ATOM 122 C GLU A 8 -0.544 13.016 -3.776 1.00 4.13 C ATOM 123 O GLU A 8 0.053 13.926 -4.348 1.00 1.21 O ATOM 124 CB GLU A 8 -3.030 13.150 -4.325 1.00 43.04 C ATOM 125 CG GLU A 8 -3.011 14.533 -5.019 1.00 21.15 C ATOM 126 CD GLU A 8 -2.888 14.458 -6.556 1.00 13.11 C ATOM 127 OE1 GLU A 8 -1.751 14.436 -7.087 1.00 52.13 O ATOM 128 OE2 GLU A 8 -3.934 14.405 -7.241 1.00 42.01 O ATOM 0 H GLU A 8 -2.827 10.892 -3.358 1.00 53.14 H new ATOM 0 HA GLU A 8 -1.478 12.202 -5.514 1.00 10.14 H new ATOM 0 HB2 GLU A 8 -3.860 12.572 -4.731 1.00 43.04 H new ATOM 0 HB3 GLU A 8 -3.234 13.300 -3.265 1.00 43.04 H new ATOM 0 HG2 GLU A 8 -3.924 15.070 -4.763 1.00 21.15 H new ATOM 0 HG3 GLU A 8 -2.178 15.115 -4.625 1.00 21.15 H new ATOM 135 N CYS A 9 -0.172 12.561 -2.566 1.00 73.43 N ATOM 136 CA CYS A 9 0.959 13.125 -1.799 1.00 5.31 C ATOM 137 C CYS A 9 2.336 12.785 -2.435 1.00 51.02 C ATOM 138 O CYS A 9 3.376 13.264 -1.970 1.00 74.34 O ATOM 139 CB CYS A 9 0.900 12.602 -0.349 1.00 64.53 C ATOM 140 SG CYS A 9 -0.629 13.016 0.553 1.00 32.23 S ATOM 0 H CYS A 9 -0.645 11.793 -2.091 1.00 73.43 H new ATOM 0 HA CYS A 9 0.864 14.211 -1.813 1.00 5.31 H new ATOM 0 HB2 CYS A 9 1.014 11.518 -0.364 1.00 64.53 H new ATOM 0 HB3 CYS A 9 1.750 13.004 0.202 1.00 64.53 H new ATOM 145 N THR A 10 2.326 11.964 -3.497 1.00 30.42 N ATOM 146 CA THR A 10 3.532 11.520 -4.218 1.00 1.20 C ATOM 147 C THR A 10 3.216 11.374 -5.724 1.00 23.52 C ATOM 148 O THR A 10 4.132 11.233 -6.544 1.00 13.32 O ATOM 149 CB THR A 10 4.029 10.151 -3.633 1.00 4.34 C ATOM 150 OG1 THR A 10 5.211 9.688 -4.308 1.00 73.41 O ATOM 151 CG2 THR A 10 2.936 9.080 -3.725 1.00 72.30 C ATOM 0 H THR A 10 1.464 11.582 -3.887 1.00 30.42 H new ATOM 0 HA THR A 10 4.320 12.263 -4.093 1.00 1.20 H new ATOM 0 HB THR A 10 4.270 10.324 -2.584 1.00 4.34 H new ATOM 0 HG1 THR A 10 5.574 8.910 -3.836 1.00 73.41 H new ATOM 0 HG21 THR A 10 3.309 8.143 -3.312 1.00 72.30 H new ATOM 0 HG22 THR A 10 2.062 9.403 -3.160 1.00 72.30 H new ATOM 0 HG23 THR A 10 2.659 8.932 -4.769 1.00 72.30 H new ATOM 159 N ASN A 11 1.886 11.382 -6.046 1.00 31.12 N ATOM 160 CA ASN A 11 1.304 11.160 -7.397 1.00 1.12 C ATOM 161 C ASN A 11 1.317 9.661 -7.818 1.00 12.35 C ATOM 162 O ASN A 11 0.455 9.228 -8.595 1.00 1.20 O ATOM 163 CB ASN A 11 1.971 12.071 -8.464 1.00 32.01 C ATOM 164 CG ASN A 11 1.376 11.916 -9.873 1.00 50.12 C ATOM 165 OD1 ASN A 11 1.855 11.127 -10.689 1.00 4.21 O ATOM 166 ND2 ASN A 11 0.326 12.668 -10.170 1.00 74.21 N ATOM 0 H ASN A 11 1.168 11.550 -5.341 1.00 31.12 H new ATOM 0 HA ASN A 11 0.254 11.448 -7.335 1.00 1.12 H new ATOM 0 HB2 ASN A 11 1.875 13.111 -8.152 1.00 32.01 H new ATOM 0 HB3 ASN A 11 3.037 11.848 -8.504 1.00 32.01 H new ATOM 0 HD21 ASN A 11 -0.105 12.601 -11.092 1.00 74.21 H new ATOM 0 HD22 ASN A 11 -0.052 13.314 -9.476 1.00 74.21 H new ATOM 173 N LYS A 12 2.250 8.875 -7.254 1.00 2.41 N ATOM 174 CA LYS A 12 2.487 7.469 -7.647 1.00 34.11 C ATOM 175 C LYS A 12 1.372 6.504 -7.192 1.00 51.44 C ATOM 176 O LYS A 12 0.702 6.715 -6.172 1.00 51.45 O ATOM 177 CB LYS A 12 3.850 6.987 -7.072 1.00 61.32 C ATOM 178 CG LYS A 12 5.089 7.513 -7.825 1.00 53.54 C ATOM 179 CD LYS A 12 5.254 6.871 -9.234 1.00 40.30 C ATOM 180 CE LYS A 12 5.503 5.347 -9.178 1.00 64.40 C ATOM 181 NZ LYS A 12 5.683 4.756 -10.531 1.00 44.40 N ATOM 0 H LYS A 12 2.866 9.196 -6.508 1.00 2.41 H new ATOM 0 HA LYS A 12 2.495 7.451 -8.737 1.00 34.11 H new ATOM 0 HB2 LYS A 12 3.918 7.295 -6.029 1.00 61.32 H new ATOM 0 HB3 LYS A 12 3.869 5.897 -7.085 1.00 61.32 H new ATOM 0 HG2 LYS A 12 5.013 8.595 -7.930 1.00 53.54 H new ATOM 0 HG3 LYS A 12 5.981 7.312 -7.232 1.00 53.54 H new ATOM 0 HD2 LYS A 12 4.358 7.066 -9.823 1.00 40.30 H new ATOM 0 HD3 LYS A 12 6.085 7.351 -9.751 1.00 40.30 H new ATOM 0 HE2 LYS A 12 6.389 5.147 -8.576 1.00 64.40 H new ATOM 0 HE3 LYS A 12 4.663 4.862 -8.680 1.00 64.40 H new ATOM 0 HZ1 LYS A 12 5.847 3.733 -10.444 1.00 44.40 H new ATOM 0 HZ2 LYS A 12 4.828 4.922 -11.099 1.00 44.40 H new ATOM 0 HZ3 LYS A 12 6.500 5.199 -10.998 1.00 44.40 H new ATOM 195 N GLU A 13 1.210 5.442 -8.006 1.00 70.34 N ATOM 196 CA GLU A 13 0.427 4.238 -7.678 1.00 32.41 C ATOM 197 C GLU A 13 1.374 3.170 -7.111 1.00 20.22 C ATOM 198 O GLU A 13 2.562 3.154 -7.456 1.00 62.45 O ATOM 199 CB GLU A 13 -0.260 3.690 -8.955 1.00 75.33 C ATOM 200 CG GLU A 13 -1.163 4.707 -9.673 1.00 43.34 C ATOM 201 CD GLU A 13 -1.595 4.259 -11.078 1.00 35.11 C ATOM 202 OE1 GLU A 13 -0.817 4.475 -12.040 1.00 60.42 O ATOM 203 OE2 GLU A 13 -2.699 3.701 -11.234 1.00 60.33 O ATOM 0 H GLU A 13 1.632 5.399 -8.934 1.00 70.34 H new ATOM 0 HA GLU A 13 -0.338 4.489 -6.943 1.00 32.41 H new ATOM 0 HB2 GLU A 13 0.508 3.350 -9.649 1.00 75.33 H new ATOM 0 HB3 GLU A 13 -0.856 2.818 -8.687 1.00 75.33 H new ATOM 0 HG2 GLU A 13 -2.052 4.883 -9.067 1.00 43.34 H new ATOM 0 HG3 GLU A 13 -0.636 5.658 -9.750 1.00 43.34 H new ATOM 210 N PHE A 14 0.853 2.265 -6.270 1.00 3.34 N ATOM 211 CA PHE A 14 1.662 1.224 -5.601 1.00 61.21 C ATOM 212 C PHE A 14 0.957 -0.119 -5.713 1.00 53.43 C ATOM 213 O PHE A 14 -0.261 -0.186 -5.583 1.00 3.15 O ATOM 214 CB PHE A 14 1.884 1.569 -4.108 1.00 21.31 C ATOM 215 CG PHE A 14 2.344 2.988 -3.887 1.00 24.41 C ATOM 216 CD1 PHE A 14 3.670 3.348 -4.106 1.00 42.44 C ATOM 217 CD2 PHE A 14 1.436 3.972 -3.496 1.00 74.11 C ATOM 218 CE1 PHE A 14 4.069 4.644 -3.935 1.00 14.34 C ATOM 219 CE2 PHE A 14 1.839 5.261 -3.330 1.00 12.11 C ATOM 220 CZ PHE A 14 3.151 5.598 -3.546 1.00 23.21 C ATOM 0 H PHE A 14 -0.138 2.230 -6.032 1.00 3.34 H new ATOM 0 HA PHE A 14 2.634 1.175 -6.092 1.00 61.21 H new ATOM 0 HB2 PHE A 14 0.955 1.406 -3.562 1.00 21.31 H new ATOM 0 HB3 PHE A 14 2.623 0.885 -3.690 1.00 21.31 H new ATOM 0 HD1 PHE A 14 4.387 2.600 -4.412 1.00 42.44 H new ATOM 0 HD2 PHE A 14 0.403 3.708 -3.323 1.00 74.11 H new ATOM 0 HE1 PHE A 14 5.099 4.920 -4.104 1.00 14.34 H new ATOM 0 HE2 PHE A 14 1.128 6.016 -3.029 1.00 12.11 H new ATOM 0 HZ PHE A 14 3.469 6.621 -3.410 1.00 23.21 H new ATOM 230 N THR A 15 1.732 -1.176 -5.949 1.00 64.41 N ATOM 231 CA THR A 15 1.237 -2.546 -6.066 1.00 54.34 C ATOM 232 C THR A 15 2.005 -3.436 -5.073 1.00 14.31 C ATOM 233 O THR A 15 3.241 -3.470 -5.118 1.00 34.11 O ATOM 234 CB THR A 15 1.427 -3.042 -7.538 1.00 0.14 C ATOM 235 OG1 THR A 15 2.771 -2.776 -7.971 1.00 44.13 O ATOM 236 CG2 THR A 15 0.446 -2.374 -8.521 1.00 21.51 C ATOM 0 H THR A 15 2.743 -1.102 -6.067 1.00 64.41 H new ATOM 0 HA THR A 15 0.174 -2.593 -5.828 1.00 54.34 H new ATOM 0 HB THR A 15 1.224 -4.113 -7.540 1.00 0.14 H new ATOM 0 HG1 THR A 15 3.380 -2.839 -7.206 1.00 44.13 H new ATOM 0 HG21 THR A 15 0.623 -2.755 -9.527 1.00 21.51 H new ATOM 0 HG22 THR A 15 -0.578 -2.599 -8.222 1.00 21.51 H new ATOM 0 HG23 THR A 15 0.598 -1.295 -8.510 1.00 21.51 H new ATOM 244 N VAL A 16 1.288 -4.127 -4.151 1.00 43.33 N ATOM 245 CA VAL A 16 1.922 -5.001 -3.137 1.00 41.23 C ATOM 246 C VAL A 16 1.250 -6.401 -3.099 1.00 64.53 C ATOM 247 O VAL A 16 0.062 -6.542 -2.784 1.00 73.05 O ATOM 248 CB VAL A 16 1.938 -4.302 -1.717 1.00 61.11 C ATOM 249 CG1 VAL A 16 0.522 -3.996 -1.162 1.00 43.35 C ATOM 250 CG2 VAL A 16 2.766 -5.110 -0.693 1.00 40.15 C ATOM 0 H VAL A 16 0.270 -4.094 -4.091 1.00 43.33 H new ATOM 0 HA VAL A 16 2.961 -5.160 -3.426 1.00 41.23 H new ATOM 0 HB VAL A 16 2.424 -3.339 -1.872 1.00 61.11 H new ATOM 0 HG11 VAL A 16 0.609 -3.518 -0.186 1.00 43.35 H new ATOM 0 HG12 VAL A 16 -0.001 -3.330 -1.848 1.00 43.35 H new ATOM 0 HG13 VAL A 16 -0.038 -4.926 -1.061 1.00 43.35 H new ATOM 0 HG21 VAL A 16 2.754 -4.599 0.270 1.00 40.15 H new ATOM 0 HG22 VAL A 16 2.335 -6.105 -0.581 1.00 40.15 H new ATOM 0 HG23 VAL A 16 3.794 -5.197 -1.044 1.00 40.15 H new ATOM 260 N CYS A 17 2.023 -7.430 -3.496 1.00 1.24 N ATOM 261 CA CYS A 17 1.610 -8.847 -3.410 1.00 4.33 C ATOM 262 C CYS A 17 2.118 -9.449 -2.100 1.00 61.53 C ATOM 263 O CYS A 17 3.326 -9.554 -1.905 1.00 32.22 O ATOM 264 CB CYS A 17 2.139 -9.667 -4.616 1.00 12.13 C ATOM 265 SG CYS A 17 1.224 -9.397 -6.170 1.00 54.10 S ATOM 0 H CYS A 17 2.956 -7.303 -3.887 1.00 1.24 H new ATOM 0 HA CYS A 17 0.521 -8.888 -3.435 1.00 4.33 H new ATOM 0 HB2 CYS A 17 3.188 -9.417 -4.778 1.00 12.13 H new ATOM 0 HB3 CYS A 17 2.099 -10.727 -4.365 1.00 12.13 H new ATOM 270 N ARG A 18 1.189 -9.809 -1.202 1.00 25.44 N ATOM 271 CA ARG A 18 1.500 -10.448 0.093 1.00 2.12 C ATOM 272 C ARG A 18 0.819 -11.829 0.160 1.00 2.13 C ATOM 273 O ARG A 18 -0.265 -11.999 -0.419 1.00 41.41 O ATOM 274 CB ARG A 18 1.020 -9.543 1.260 1.00 64.24 C ATOM 275 CG ARG A 18 1.667 -8.129 1.337 1.00 54.21 C ATOM 276 CD ARG A 18 3.153 -8.135 1.759 1.00 4.10 C ATOM 277 NE ARG A 18 4.031 -8.707 0.720 1.00 24.23 N ATOM 278 CZ ARG A 18 5.049 -9.557 0.927 1.00 54.21 C ATOM 279 NH1 ARG A 18 5.365 -9.971 2.150 1.00 24.22 N ATOM 280 NH2 ARG A 18 5.703 -10.046 -0.114 1.00 64.23 N ATOM 0 H ARG A 18 0.190 -9.665 -1.352 1.00 25.44 H new ATOM 0 HA ARG A 18 2.578 -10.582 0.185 1.00 2.12 H new ATOM 0 HB2 ARG A 18 -0.060 -9.423 1.180 1.00 64.24 H new ATOM 0 HB3 ARG A 18 1.214 -10.061 2.199 1.00 64.24 H new ATOM 0 HG2 ARG A 18 1.579 -7.648 0.363 1.00 54.21 H new ATOM 0 HG3 ARG A 18 1.102 -7.521 2.044 1.00 54.21 H new ATOM 0 HD2 ARG A 18 3.470 -7.115 1.977 1.00 4.10 H new ATOM 0 HD3 ARG A 18 3.264 -8.707 2.680 1.00 4.10 H new ATOM 0 HE ARG A 18 3.847 -8.431 -0.245 1.00 24.23 H new ATOM 0 HH11 ARG A 18 4.830 -9.642 2.954 1.00 24.22 H new ATOM 0 HH12 ARG A 18 6.143 -10.617 2.285 1.00 24.22 H new ATOM 0 HH21 ARG A 18 5.432 -9.776 -1.059 1.00 64.23 H new ATOM 0 HH22 ARG A 18 6.479 -10.693 0.029 1.00 64.23 H new ATOM 294 N PRO A 19 1.440 -12.848 0.860 1.00 64.02 N ATOM 295 CA PRO A 19 0.881 -14.235 0.953 1.00 11.44 C ATOM 296 C PRO A 19 -0.497 -14.289 1.653 1.00 55.33 C ATOM 297 O PRO A 19 -1.228 -15.275 1.514 1.00 70.21 O ATOM 298 CB PRO A 19 1.969 -15.017 1.748 1.00 24.42 C ATOM 299 CG PRO A 19 2.720 -13.958 2.500 1.00 5.20 C ATOM 300 CD PRO A 19 2.734 -12.740 1.599 1.00 32.22 C ATOM 0 HA PRO A 19 0.684 -14.660 -0.031 1.00 11.44 H new ATOM 0 HB2 PRO A 19 1.520 -15.742 2.426 1.00 24.42 H new ATOM 0 HB3 PRO A 19 2.628 -15.571 1.079 1.00 24.42 H new ATOM 0 HG2 PRO A 19 2.235 -13.735 3.450 1.00 5.20 H new ATOM 0 HG3 PRO A 19 3.734 -14.286 2.729 1.00 5.20 H new ATOM 0 HD2 PRO A 19 2.794 -11.815 2.173 1.00 32.22 H new ATOM 0 HD3 PRO A 19 3.587 -12.750 0.921 1.00 32.22 H new ATOM 308 N ASN A 20 -0.816 -13.226 2.407 1.00 73.54 N ATOM 309 CA ASN A 20 -2.133 -13.020 3.036 1.00 63.52 C ATOM 310 C ASN A 20 -2.523 -11.529 2.913 1.00 44.22 C ATOM 311 O ASN A 20 -1.636 -10.657 2.958 1.00 10.52 O ATOM 312 CB ASN A 20 -2.116 -13.452 4.525 1.00 64.51 C ATOM 313 CG ASN A 20 -1.036 -12.756 5.348 1.00 32.21 C ATOM 314 OD1 ASN A 20 -1.227 -11.661 5.855 1.00 31.52 O ATOM 315 ND2 ASN A 20 0.089 -13.411 5.519 1.00 5.42 N ATOM 0 H ASN A 20 -0.157 -12.472 2.601 1.00 73.54 H new ATOM 0 HA ASN A 20 -2.870 -13.637 2.523 1.00 63.52 H new ATOM 0 HB2 ASN A 20 -3.090 -13.243 4.967 1.00 64.51 H new ATOM 0 HB3 ASN A 20 -1.966 -14.530 4.581 1.00 64.51 H new ATOM 0 HD21 ASN A 20 0.833 -13.007 6.088 1.00 5.42 H new ATOM 0 HD22 ASN A 20 0.219 -14.324 5.083 1.00 5.42 H new ATOM 322 N PRO A 21 -3.842 -11.199 2.726 1.00 1.01 N ATOM 323 CA PRO A 21 -4.306 -9.791 2.657 1.00 74.33 C ATOM 324 C PRO A 21 -4.113 -9.005 3.977 1.00 1.40 C ATOM 325 O PRO A 21 -4.228 -7.781 3.956 1.00 50.44 O ATOM 326 CB PRO A 21 -5.809 -9.917 2.264 1.00 52.02 C ATOM 327 CG PRO A 21 -6.203 -11.299 2.690 1.00 75.41 C ATOM 328 CD PRO A 21 -4.965 -12.158 2.509 1.00 32.42 C ATOM 0 HA PRO A 21 -3.722 -9.213 1.941 1.00 74.33 H new ATOM 0 HB2 PRO A 21 -6.413 -9.161 2.766 1.00 52.02 H new ATOM 0 HB3 PRO A 21 -5.950 -9.778 1.192 1.00 52.02 H new ATOM 0 HG2 PRO A 21 -6.536 -11.308 3.728 1.00 75.41 H new ATOM 0 HG3 PRO A 21 -7.030 -11.673 2.086 1.00 75.41 H new ATOM 0 HD2 PRO A 21 -4.937 -12.978 3.226 1.00 32.42 H new ATOM 0 HD3 PRO A 21 -4.927 -12.603 1.515 1.00 32.42 H new ATOM 336 N GLU A 22 -3.802 -9.701 5.106 1.00 15.15 N ATOM 337 CA GLU A 22 -3.546 -9.029 6.405 1.00 24.10 C ATOM 338 C GLU A 22 -2.311 -8.132 6.302 1.00 31.32 C ATOM 339 O GLU A 22 -2.318 -6.993 6.772 1.00 23.52 O ATOM 340 CB GLU A 22 -3.317 -10.032 7.565 1.00 4.00 C ATOM 341 CG GLU A 22 -3.267 -9.338 8.957 1.00 51.43 C ATOM 342 CD GLU A 22 -2.870 -10.263 10.112 1.00 33.51 C ATOM 343 OE1 GLU A 22 -1.656 -10.451 10.345 1.00 23.30 O ATOM 344 OE2 GLU A 22 -3.765 -10.790 10.802 1.00 3.04 O ATOM 0 H GLU A 22 -3.724 -10.717 5.140 1.00 15.15 H new ATOM 0 HA GLU A 22 -4.439 -8.444 6.626 1.00 24.10 H new ATOM 0 HB2 GLU A 22 -4.116 -10.774 7.562 1.00 4.00 H new ATOM 0 HB3 GLU A 22 -2.383 -10.568 7.397 1.00 4.00 H new ATOM 0 HG2 GLU A 22 -2.560 -8.510 8.911 1.00 51.43 H new ATOM 0 HG3 GLU A 22 -4.246 -8.909 9.171 1.00 51.43 H new ATOM 351 N GLU A 23 -1.245 -8.690 5.699 1.00 14.10 N ATOM 352 CA GLU A 23 0.001 -7.966 5.460 1.00 25.12 C ATOM 353 C GLU A 23 -0.253 -6.773 4.534 1.00 14.44 C ATOM 354 O GLU A 23 0.336 -5.725 4.736 1.00 72.55 O ATOM 355 CB GLU A 23 1.077 -8.900 4.863 1.00 54.23 C ATOM 356 CG GLU A 23 1.643 -9.965 5.826 1.00 52.34 C ATOM 357 CD GLU A 23 2.730 -10.840 5.178 1.00 74.20 C ATOM 358 OE1 GLU A 23 3.626 -10.281 4.502 1.00 73.13 O ATOM 359 OE2 GLU A 23 2.701 -12.080 5.333 1.00 43.45 O ATOM 0 H GLU A 23 -1.231 -9.654 5.367 1.00 14.10 H new ATOM 0 HA GLU A 23 0.373 -7.595 6.415 1.00 25.12 H new ATOM 0 HB2 GLU A 23 0.652 -9.408 3.997 1.00 54.23 H new ATOM 0 HB3 GLU A 23 1.903 -8.288 4.500 1.00 54.23 H new ATOM 0 HG2 GLU A 23 2.058 -9.470 6.704 1.00 52.34 H new ATOM 0 HG3 GLU A 23 0.830 -10.602 6.174 1.00 52.34 H new ATOM 366 N VAL A 24 -1.157 -6.939 3.535 1.00 30.32 N ATOM 367 CA VAL A 24 -1.547 -5.837 2.635 1.00 13.44 C ATOM 368 C VAL A 24 -2.183 -4.690 3.445 1.00 52.52 C ATOM 369 O VAL A 24 -1.926 -3.530 3.157 1.00 74.32 O ATOM 370 CB VAL A 24 -2.539 -6.290 1.499 1.00 43.12 C ATOM 371 CG1 VAL A 24 -2.944 -5.096 0.605 1.00 12.34 C ATOM 372 CG2 VAL A 24 -1.941 -7.415 0.626 1.00 72.42 C ATOM 0 H VAL A 24 -1.625 -7.824 3.338 1.00 30.32 H new ATOM 0 HA VAL A 24 -0.633 -5.496 2.149 1.00 13.44 H new ATOM 0 HB VAL A 24 -3.427 -6.680 1.996 1.00 43.12 H new ATOM 0 HG11 VAL A 24 -3.629 -5.438 -0.171 1.00 12.34 H new ATOM 0 HG12 VAL A 24 -3.435 -4.336 1.213 1.00 12.34 H new ATOM 0 HG13 VAL A 24 -2.054 -4.671 0.141 1.00 12.34 H new ATOM 0 HG21 VAL A 24 -2.658 -7.697 -0.145 1.00 72.42 H new ATOM 0 HG22 VAL A 24 -1.023 -7.062 0.156 1.00 72.42 H new ATOM 0 HG23 VAL A 24 -1.719 -8.281 1.250 1.00 72.42 H new ATOM 382 N GLU A 25 -2.994 -5.034 4.472 1.00 62.13 N ATOM 383 CA GLU A 25 -3.651 -4.036 5.345 1.00 73.31 C ATOM 384 C GLU A 25 -2.607 -3.137 6.022 1.00 52.14 C ATOM 385 O GLU A 25 -2.811 -1.928 6.141 1.00 32.34 O ATOM 386 CB GLU A 25 -4.546 -4.723 6.418 1.00 54.04 C ATOM 387 CG GLU A 25 -5.628 -5.674 5.864 1.00 24.42 C ATOM 388 CD GLU A 25 -6.668 -4.987 4.959 1.00 52.33 C ATOM 389 OE1 GLU A 25 -6.383 -4.740 3.764 1.00 74.12 O ATOM 390 OE2 GLU A 25 -7.784 -4.686 5.435 1.00 22.43 O ATOM 0 H GLU A 25 -3.209 -6.001 4.716 1.00 62.13 H new ATOM 0 HA GLU A 25 -4.291 -3.418 4.715 1.00 73.31 H new ATOM 0 HB2 GLU A 25 -3.904 -5.285 7.096 1.00 54.04 H new ATOM 0 HB3 GLU A 25 -5.035 -3.949 7.010 1.00 54.04 H new ATOM 0 HG2 GLU A 25 -5.142 -6.470 5.300 1.00 24.42 H new ATOM 0 HG3 GLU A 25 -6.145 -6.145 6.700 1.00 24.42 H new ATOM 397 N LYS A 26 -1.488 -3.752 6.436 1.00 42.14 N ATOM 398 CA LYS A 26 -0.391 -3.065 7.137 1.00 54.50 C ATOM 399 C LYS A 26 0.428 -2.217 6.142 1.00 30.32 C ATOM 400 O LYS A 26 0.526 -0.999 6.286 1.00 14.10 O ATOM 401 CB LYS A 26 0.533 -4.115 7.822 1.00 51.25 C ATOM 402 CG LYS A 26 -0.202 -5.228 8.600 1.00 31.20 C ATOM 403 CD LYS A 26 -1.084 -4.708 9.764 1.00 11.43 C ATOM 404 CE LYS A 26 -1.796 -5.848 10.515 1.00 23.22 C ATOM 405 NZ LYS A 26 -2.601 -5.347 11.660 1.00 61.44 N ATOM 0 H LYS A 26 -1.318 -4.747 6.293 1.00 42.14 H new ATOM 0 HA LYS A 26 -0.813 -2.406 7.896 1.00 54.50 H new ATOM 0 HB2 LYS A 26 1.158 -4.579 7.059 1.00 51.25 H new ATOM 0 HB3 LYS A 26 1.202 -3.595 8.508 1.00 51.25 H new ATOM 0 HG2 LYS A 26 -0.828 -5.789 7.906 1.00 31.20 H new ATOM 0 HG3 LYS A 26 0.535 -5.925 9.000 1.00 31.20 H new ATOM 0 HD2 LYS A 26 -0.464 -4.147 10.464 1.00 11.43 H new ATOM 0 HD3 LYS A 26 -1.828 -4.015 9.371 1.00 11.43 H new ATOM 0 HE2 LYS A 26 -2.445 -6.386 9.824 1.00 23.22 H new ATOM 0 HE3 LYS A 26 -1.055 -6.561 10.878 1.00 23.22 H new ATOM 0 HZ1 LYS A 26 -3.063 -6.148 12.137 1.00 61.44 H new ATOM 0 HZ2 LYS A 26 -1.979 -4.855 12.333 1.00 61.44 H new ATOM 0 HZ3 LYS A 26 -3.325 -4.687 11.312 1.00 61.44 H new ATOM 419 N GLU A 27 0.941 -2.896 5.091 1.00 53.03 N ATOM 420 CA GLU A 27 1.869 -2.325 4.101 1.00 11.51 C ATOM 421 C GLU A 27 1.228 -1.170 3.332 1.00 73.01 C ATOM 422 O GLU A 27 1.870 -0.148 3.134 1.00 63.41 O ATOM 423 CB GLU A 27 2.363 -3.410 3.090 1.00 53.43 C ATOM 424 CG GLU A 27 3.050 -4.654 3.707 1.00 12.03 C ATOM 425 CD GLU A 27 4.203 -4.327 4.669 1.00 61.33 C ATOM 426 OE1 GLU A 27 5.322 -4.009 4.193 1.00 61.41 O ATOM 427 OE2 GLU A 27 3.999 -4.369 5.902 1.00 31.25 O ATOM 0 H GLU A 27 0.715 -3.874 4.908 1.00 53.03 H new ATOM 0 HA GLU A 27 2.725 -1.944 4.658 1.00 11.51 H new ATOM 0 HB2 GLU A 27 1.508 -3.746 2.503 1.00 53.43 H new ATOM 0 HB3 GLU A 27 3.061 -2.941 2.397 1.00 53.43 H new ATOM 0 HG2 GLU A 27 2.302 -5.240 4.241 1.00 12.03 H new ATOM 0 HG3 GLU A 27 3.431 -5.281 2.901 1.00 12.03 H new ATOM 434 N ALA A 28 -0.041 -1.348 2.920 1.00 64.12 N ATOM 435 CA ALA A 28 -0.761 -0.367 2.100 1.00 53.22 C ATOM 436 C ALA A 28 -0.904 0.957 2.834 1.00 55.31 C ATOM 437 O ALA A 28 -0.444 1.981 2.337 1.00 42.40 O ATOM 438 CB ALA A 28 -2.138 -0.897 1.672 1.00 3.32 C ATOM 0 H ALA A 28 -0.592 -2.176 3.148 1.00 64.12 H new ATOM 0 HA ALA A 28 -0.171 -0.198 1.199 1.00 53.22 H new ATOM 0 HB1 ALA A 28 -2.645 -0.146 1.066 1.00 3.32 H new ATOM 0 HB2 ALA A 28 -2.012 -1.809 1.088 1.00 3.32 H new ATOM 0 HB3 ALA A 28 -2.736 -1.113 2.557 1.00 3.32 H new ATOM 444 N ARG A 29 -1.458 0.906 4.064 1.00 2.55 N ATOM 445 CA ARG A 29 -1.764 2.122 4.841 1.00 11.44 C ATOM 446 C ARG A 29 -0.486 2.793 5.380 1.00 65.13 C ATOM 447 O ARG A 29 -0.459 4.006 5.570 1.00 35.03 O ATOM 448 CB ARG A 29 -2.776 1.834 5.977 1.00 23.34 C ATOM 449 CG ARG A 29 -2.256 0.980 7.155 1.00 2.32 C ATOM 450 CD ARG A 29 -3.343 0.725 8.213 1.00 63.42 C ATOM 451 NE ARG A 29 -2.878 -0.143 9.306 1.00 62.02 N ATOM 452 CZ ARG A 29 -3.645 -1.026 9.985 1.00 13.34 C ATOM 453 NH1 ARG A 29 -4.930 -1.183 9.684 1.00 32.22 N ATOM 454 NH2 ARG A 29 -3.133 -1.727 10.982 1.00 4.05 N ATOM 0 H ARG A 29 -1.701 0.036 4.538 1.00 2.55 H new ATOM 0 HA ARG A 29 -2.235 2.828 4.157 1.00 11.44 H new ATOM 0 HB2 ARG A 29 -3.126 2.787 6.373 1.00 23.34 H new ATOM 0 HB3 ARG A 29 -3.641 1.331 5.545 1.00 23.34 H new ATOM 0 HG2 ARG A 29 -1.890 0.026 6.776 1.00 2.32 H new ATOM 0 HG3 ARG A 29 -1.409 1.484 7.621 1.00 2.32 H new ATOM 0 HD2 ARG A 29 -3.673 1.678 8.626 1.00 63.42 H new ATOM 0 HD3 ARG A 29 -4.210 0.268 7.735 1.00 63.42 H new ATOM 0 HE ARG A 29 -1.896 -0.073 9.574 1.00 62.02 H new ATOM 0 HH11 ARG A 29 -5.349 -0.634 8.933 1.00 32.22 H new ATOM 0 HH12 ARG A 29 -5.497 -1.852 10.204 1.00 32.22 H new ATOM 0 HH21 ARG A 29 -2.155 -1.603 11.243 1.00 4.05 H new ATOM 0 HH22 ARG A 29 -3.716 -2.392 11.491 1.00 4.05 H new ATOM 468 N ARG A 30 0.564 1.985 5.634 1.00 34.13 N ATOM 469 CA ARG A 30 1.882 2.493 6.042 1.00 61.25 C ATOM 470 C ARG A 30 2.539 3.247 4.884 1.00 53.54 C ATOM 471 O ARG A 30 3.098 4.307 5.101 1.00 10.12 O ATOM 472 CB ARG A 30 2.782 1.332 6.583 1.00 12.24 C ATOM 473 CG ARG A 30 2.822 1.159 8.127 1.00 45.23 C ATOM 474 CD ARG A 30 1.466 0.873 8.807 1.00 62.51 C ATOM 475 NE ARG A 30 0.530 2.026 8.808 1.00 42.11 N ATOM 476 CZ ARG A 30 0.088 2.683 9.893 1.00 63.45 C ATOM 477 NH1 ARG A 30 0.463 2.325 11.125 1.00 32.11 N ATOM 478 NH2 ARG A 30 -0.750 3.691 9.747 1.00 13.54 N ATOM 0 H ARG A 30 0.519 0.969 5.562 1.00 34.13 H new ATOM 0 HA ARG A 30 1.754 3.200 6.861 1.00 61.25 H new ATOM 0 HB2 ARG A 30 2.437 0.397 6.142 1.00 12.24 H new ATOM 0 HB3 ARG A 30 3.800 1.494 6.230 1.00 12.24 H new ATOM 0 HG2 ARG A 30 3.505 0.344 8.365 1.00 45.23 H new ATOM 0 HG3 ARG A 30 3.242 2.065 8.564 1.00 45.23 H new ATOM 0 HD2 ARG A 30 0.989 0.033 8.302 1.00 62.51 H new ATOM 0 HD3 ARG A 30 1.647 0.565 9.837 1.00 62.51 H new ATOM 0 HE ARG A 30 0.192 2.349 7.901 1.00 42.11 H new ATOM 0 HH11 ARG A 30 1.098 1.538 11.256 1.00 32.11 H new ATOM 0 HH12 ARG A 30 0.114 2.839 11.934 1.00 32.11 H new ATOM 0 HH21 ARG A 30 -1.058 3.967 8.815 1.00 13.54 H new ATOM 0 HH22 ARG A 30 -1.090 4.194 10.566 1.00 13.54 H new ATOM 492 N THR A 31 2.427 2.692 3.660 1.00 70.45 N ATOM 493 CA THR A 31 2.933 3.338 2.421 1.00 63.54 C ATOM 494 C THR A 31 2.154 4.630 2.129 1.00 34.31 C ATOM 495 O THR A 31 2.730 5.620 1.694 1.00 73.22 O ATOM 496 CB THR A 31 2.864 2.367 1.192 1.00 41.54 C ATOM 497 OG1 THR A 31 3.629 1.188 1.490 1.00 13.40 O ATOM 498 CG2 THR A 31 3.395 2.989 -0.122 1.00 23.44 C ATOM 0 H THR A 31 1.986 1.787 3.498 1.00 70.45 H new ATOM 0 HA THR A 31 3.981 3.589 2.586 1.00 63.54 H new ATOM 0 HB THR A 31 1.811 2.137 1.029 1.00 41.54 H new ATOM 0 HG1 THR A 31 3.113 0.605 2.085 1.00 13.40 H new ATOM 0 HG21 THR A 31 3.316 2.259 -0.928 1.00 23.44 H new ATOM 0 HG22 THR A 31 2.805 3.871 -0.372 1.00 23.44 H new ATOM 0 HG23 THR A 31 4.439 3.276 0.007 1.00 23.44 H new ATOM 506 N LYS A 32 0.838 4.608 2.410 1.00 61.14 N ATOM 507 CA LYS A 32 -0.049 5.765 2.234 1.00 52.12 C ATOM 508 C LYS A 32 0.430 6.964 3.083 1.00 42.21 C ATOM 509 O LYS A 32 0.536 8.087 2.580 1.00 21.33 O ATOM 510 CB LYS A 32 -1.508 5.366 2.598 1.00 41.20 C ATOM 511 CG LYS A 32 -2.196 4.406 1.589 1.00 13.42 C ATOM 512 CD LYS A 32 -2.454 5.057 0.213 1.00 54.55 C ATOM 513 CE LYS A 32 -3.479 6.194 0.300 1.00 23.22 C ATOM 514 NZ LYS A 32 -3.622 6.913 -0.984 1.00 33.35 N ATOM 0 H LYS A 32 0.361 3.780 2.767 1.00 61.14 H new ATOM 0 HA LYS A 32 -0.021 6.075 1.190 1.00 52.12 H new ATOM 0 HB2 LYS A 32 -1.506 4.895 3.581 1.00 41.20 H new ATOM 0 HB3 LYS A 32 -2.107 6.273 2.680 1.00 41.20 H new ATOM 0 HG2 LYS A 32 -1.573 3.522 1.455 1.00 13.42 H new ATOM 0 HG3 LYS A 32 -3.144 4.067 2.007 1.00 13.42 H new ATOM 0 HD2 LYS A 32 -1.517 5.443 -0.187 1.00 54.55 H new ATOM 0 HD3 LYS A 32 -2.810 4.300 -0.485 1.00 54.55 H new ATOM 0 HE2 LYS A 32 -4.446 5.788 0.597 1.00 23.22 H new ATOM 0 HE3 LYS A 32 -3.176 6.896 1.077 1.00 23.22 H new ATOM 0 HZ1 LYS A 32 -4.147 7.797 -0.830 1.00 33.35 H new ATOM 0 HZ2 LYS A 32 -2.680 7.132 -1.366 1.00 33.35 H new ATOM 0 HZ3 LYS A 32 -4.140 6.316 -1.660 1.00 33.35 H new ATOM 528 N GLU A 33 0.731 6.694 4.361 1.00 2.44 N ATOM 529 CA GLU A 33 1.225 7.701 5.313 1.00 13.44 C ATOM 530 C GLU A 33 2.713 8.054 5.071 1.00 63.40 C ATOM 531 O GLU A 33 3.126 9.184 5.318 1.00 63.21 O ATOM 532 CB GLU A 33 1.029 7.186 6.756 1.00 34.45 C ATOM 533 CG GLU A 33 -0.433 6.861 7.137 1.00 41.43 C ATOM 534 CD GLU A 33 -1.384 8.073 7.079 1.00 40.40 C ATOM 535 OE1 GLU A 33 -1.380 8.891 8.026 1.00 10.32 O ATOM 536 OE2 GLU A 33 -2.152 8.211 6.096 1.00 65.44 O ATOM 0 H GLU A 33 0.638 5.763 4.767 1.00 2.44 H new ATOM 0 HA GLU A 33 0.649 8.614 5.162 1.00 13.44 H new ATOM 0 HB2 GLU A 33 1.633 6.289 6.891 1.00 34.45 H new ATOM 0 HB3 GLU A 33 1.412 7.935 7.449 1.00 34.45 H new ATOM 0 HG2 GLU A 33 -0.808 6.087 6.468 1.00 41.43 H new ATOM 0 HG3 GLU A 33 -0.451 6.447 8.145 1.00 41.43 H new ATOM 543 N GLU A 34 3.499 7.074 4.592 1.00 73.31 N ATOM 544 CA GLU A 34 4.965 7.220 4.383 1.00 34.13 C ATOM 545 C GLU A 34 5.259 8.129 3.184 1.00 54.51 C ATOM 546 O GLU A 34 6.208 8.914 3.189 1.00 22.43 O ATOM 547 CB GLU A 34 5.597 5.818 4.181 1.00 12.34 C ATOM 548 CG GLU A 34 7.121 5.802 3.943 1.00 72.42 C ATOM 549 CD GLU A 34 7.707 4.385 3.826 1.00 22.22 C ATOM 550 OE1 GLU A 34 8.032 3.778 4.870 1.00 71.13 O ATOM 551 OE2 GLU A 34 7.837 3.864 2.701 1.00 52.53 O ATOM 0 H GLU A 34 3.142 6.153 4.336 1.00 73.31 H new ATOM 0 HA GLU A 34 5.406 7.687 5.264 1.00 34.13 H new ATOM 0 HB2 GLU A 34 5.378 5.211 5.059 1.00 12.34 H new ATOM 0 HB3 GLU A 34 5.110 5.338 3.332 1.00 12.34 H new ATOM 0 HG2 GLU A 34 7.344 6.356 3.031 1.00 72.42 H new ATOM 0 HG3 GLU A 34 7.615 6.325 4.762 1.00 72.42 H new ATOM 558 N GLU A 35 4.422 8.010 2.163 1.00 24.13 N ATOM 559 CA GLU A 35 4.498 8.831 0.954 1.00 74.53 C ATOM 560 C GLU A 35 3.845 10.202 1.167 1.00 1.43 C ATOM 561 O GLU A 35 4.020 11.108 0.350 1.00 53.30 O ATOM 562 CB GLU A 35 3.839 8.060 -0.209 1.00 15.34 C ATOM 563 CG GLU A 35 4.583 6.759 -0.577 1.00 1.41 C ATOM 564 CD GLU A 35 5.969 6.998 -1.202 1.00 65.31 C ATOM 565 OE1 GLU A 35 6.033 7.243 -2.423 1.00 24.31 O ATOM 566 OE2 GLU A 35 7.000 6.936 -0.487 1.00 5.11 O ATOM 0 H GLU A 35 3.660 7.333 2.147 1.00 24.13 H new ATOM 0 HA GLU A 35 5.543 9.023 0.710 1.00 74.53 H new ATOM 0 HB2 GLU A 35 2.811 7.819 0.060 1.00 15.34 H new ATOM 0 HB3 GLU A 35 3.795 8.706 -1.086 1.00 15.34 H new ATOM 0 HG2 GLU A 35 4.698 6.150 0.320 1.00 1.41 H new ATOM 0 HG3 GLU A 35 3.973 6.186 -1.275 1.00 1.41 H new ATOM 573 N CYS A 36 3.070 10.340 2.256 1.00 0.22 N ATOM 574 CA CYS A 36 2.404 11.600 2.619 1.00 41.35 C ATOM 575 C CYS A 36 2.969 12.174 3.940 1.00 51.01 C ATOM 576 O CYS A 36 2.353 13.063 4.539 1.00 1.22 O ATOM 577 CB CYS A 36 0.867 11.358 2.686 1.00 43.40 C ATOM 578 SG CYS A 36 -0.132 12.881 2.531 1.00 3.15 S ATOM 0 H CYS A 36 2.888 9.579 2.910 1.00 0.22 H new ATOM 0 HA CYS A 36 2.602 12.353 1.856 1.00 41.35 H new ATOM 0 HB2 CYS A 36 0.583 10.667 1.892 1.00 43.40 H new ATOM 0 HB3 CYS A 36 0.627 10.873 3.632 1.00 43.40 H new