USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 153 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 18 ASN : amide:sc= -0.845 K(o=-0.85,f=-1.7) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HE2:sc= -3.31 K(o=-3.3,f=-5.9!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot -32:sc= 0.0746 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 18 1.004 0.496 -0.429 1.00 32.23 N ATOM 2 CA ASN A 18 1.377 1.064 -1.719 1.00 71.01 C ATOM 3 C ASN A 18 2.372 2.207 -1.543 1.00 14.31 C ATOM 4 O ASN A 18 2.038 3.256 -0.991 1.00 15.03 O ATOM 5 CB ASN A 18 0.134 1.564 -2.458 1.00 71.22 C ATOM 6 CG ASN A 18 -0.973 0.528 -2.494 1.00 30.10 C ATOM 7 OD1 ASN A 18 -2.037 0.719 -1.905 1.00 2.43 O ATOM 8 ND2 ASN A 18 -0.727 -0.577 -3.188 1.00 24.44 N ATOM 0 HA ASN A 18 1.852 0.280 -2.309 1.00 71.01 H new ATOM 0 HB2 ASN A 18 -0.234 2.468 -1.974 1.00 71.22 H new ATOM 0 HB3 ASN A 18 0.406 1.837 -3.478 1.00 71.22 H new ATOM 0 HD21 ASN A 18 -1.434 -1.309 -3.248 1.00 24.44 H new ATOM 0 HD22 ASN A 18 0.169 -0.693 -3.661 1.00 24.44 H new ATOM 15 N CYS A 19 3.595 1.998 -2.016 1.00 63.35 N ATOM 16 CA CYS A 19 4.640 3.009 -1.912 1.00 52.53 C ATOM 17 C CYS A 19 5.670 2.845 -3.026 1.00 74.23 C ATOM 18 O CYS A 19 6.801 3.318 -2.915 1.00 32.21 O ATOM 19 CB CYS A 19 5.329 2.923 -0.549 1.00 73.10 C ATOM 20 SG CYS A 19 5.437 4.514 0.332 1.00 74.21 S ATOM 0 H CYS A 19 3.888 1.136 -2.476 1.00 63.35 H new ATOM 0 HA CYS A 19 4.173 3.989 -2.015 1.00 52.53 H new ATOM 0 HB2 CYS A 19 4.789 2.211 0.075 1.00 73.10 H new ATOM 0 HB3 CYS A 19 6.335 2.527 -0.687 1.00 73.10 H new ATOM 25 N ASP A 20 5.270 2.172 -4.099 1.00 75.53 N ATOM 26 CA ASP A 20 6.156 1.945 -5.235 1.00 4.24 C ATOM 27 C ASP A 20 5.676 2.714 -6.461 1.00 50.42 C ATOM 28 O ASP A 20 6.386 2.811 -7.462 1.00 74.25 O ATOM 29 CB ASP A 20 6.240 0.452 -5.554 1.00 73.21 C ATOM 30 CG ASP A 20 7.533 -0.173 -5.069 1.00 0.12 C ATOM 31 OD1 ASP A 20 8.060 0.284 -4.033 1.00 33.32 O ATOM 32 OD2 ASP A 20 8.019 -1.118 -5.725 1.00 50.23 O ATOM 0 H ASP A 20 4.337 1.774 -4.206 1.00 75.53 H new ATOM 0 HA ASP A 20 7.149 2.307 -4.967 1.00 4.24 H new ATOM 0 HB2 ASP A 20 5.396 -0.063 -5.094 1.00 73.21 H new ATOM 0 HB3 ASP A 20 6.152 0.308 -6.631 1.00 73.21 H new ATOM 37 N TRP A 21 4.468 3.259 -6.376 1.00 34.33 N ATOM 38 CA TRP A 21 3.892 4.019 -7.480 1.00 20.44 C ATOM 39 C TRP A 21 3.142 5.242 -6.965 1.00 50.34 C ATOM 40 O TRP A 21 2.620 5.238 -5.851 1.00 13.45 O ATOM 41 CB TRP A 21 2.950 3.134 -8.298 1.00 12.20 C ATOM 42 CG TRP A 21 2.036 2.299 -7.453 1.00 55.33 C ATOM 43 CD1 TRP A 21 1.117 2.749 -6.549 1.00 13.52 C ATOM 44 CD2 TRP A 21 1.954 0.870 -7.434 1.00 0.13 C ATOM 45 NE1 TRP A 21 0.469 1.686 -5.968 1.00 72.00 N ATOM 46 CE2 TRP A 21 0.964 0.522 -6.494 1.00 54.24 C ATOM 47 CE3 TRP A 21 2.619 -0.150 -8.120 1.00 5.55 C ATOM 48 CZ2 TRP A 21 0.626 -0.801 -6.225 1.00 31.42 C ATOM 49 CZ3 TRP A 21 2.283 -1.463 -7.851 1.00 4.44 C ATOM 50 CH2 TRP A 21 1.294 -1.779 -6.911 1.00 34.33 C ATOM 0 H TRP A 21 3.868 3.189 -5.554 1.00 34.33 H new ATOM 0 HA TRP A 21 4.707 4.359 -8.120 1.00 20.44 H new ATOM 0 HB2 TRP A 21 2.351 3.764 -8.955 1.00 12.20 H new ATOM 0 HB3 TRP A 21 3.542 2.479 -8.937 1.00 12.20 H new ATOM 0 HD1 TRP A 21 0.927 3.788 -6.324 1.00 13.52 H new ATOM 0 HE1 TRP A 21 -0.262 1.753 -5.260 1.00 72.00 H new ATOM 0 HE3 TRP A 21 3.382 0.084 -8.848 1.00 5.55 H new ATOM 0 HZ2 TRP A 21 -0.136 -1.047 -5.501 1.00 31.42 H new ATOM 0 HZ3 TRP A 21 2.792 -2.259 -8.374 1.00 4.44 H new ATOM 0 HH2 TRP A 21 1.054 -2.815 -6.724 1.00 34.33 H new ATOM 61 N ASP A 22 3.092 6.287 -7.784 1.00 2.41 N ATOM 62 CA ASP A 22 2.404 7.518 -7.411 1.00 42.15 C ATOM 63 C ASP A 22 1.967 8.293 -8.651 1.00 23.21 C ATOM 64 O ASP A 22 2.655 8.291 -9.672 1.00 72.43 O ATOM 65 CB ASP A 22 3.311 8.391 -6.542 1.00 54.33 C ATOM 66 CG ASP A 22 4.782 8.159 -6.825 1.00 11.32 C ATOM 67 OD1 ASP A 22 5.219 8.436 -7.962 1.00 1.35 O ATOM 68 OD2 ASP A 22 5.496 7.702 -5.909 1.00 24.52 O ATOM 0 H ASP A 22 3.519 6.306 -8.710 1.00 2.41 H new ATOM 0 HA ASP A 22 1.515 7.250 -6.840 1.00 42.15 H new ATOM 0 HB2 ASP A 22 3.072 9.441 -6.713 1.00 54.33 H new ATOM 0 HB3 ASP A 22 3.109 8.185 -5.491 1.00 54.33 H new ATOM 73 N LYS A 23 0.819 8.954 -8.555 1.00 11.24 N ATOM 74 CA LYS A 23 0.289 9.734 -9.667 1.00 32.12 C ATOM 75 C LYS A 23 0.325 8.929 -10.962 1.00 20.42 C ATOM 76 O LYS A 23 0.897 9.366 -11.960 1.00 24.10 O ATOM 77 CB LYS A 23 1.088 11.028 -9.836 1.00 60.01 C ATOM 78 CG LYS A 23 1.216 11.836 -8.556 1.00 60.41 C ATOM 79 CD LYS A 23 0.358 13.089 -8.600 1.00 4.24 C ATOM 80 CE LYS A 23 1.171 14.306 -9.015 1.00 11.11 C ATOM 81 NZ LYS A 23 1.441 14.319 -10.479 1.00 45.02 N ATOM 0 H LYS A 23 0.237 8.965 -7.717 1.00 11.24 H new ATOM 0 HA LYS A 23 -0.748 9.982 -9.442 1.00 32.12 H new ATOM 0 HB2 LYS A 23 2.085 10.784 -10.203 1.00 60.01 H new ATOM 0 HB3 LYS A 23 0.610 11.644 -10.598 1.00 60.01 H new ATOM 0 HG2 LYS A 23 0.921 11.221 -7.706 1.00 60.41 H new ATOM 0 HG3 LYS A 23 2.259 12.113 -8.402 1.00 60.41 H new ATOM 0 HD2 LYS A 23 -0.465 12.944 -9.300 1.00 4.24 H new ATOM 0 HD3 LYS A 23 -0.085 13.263 -7.619 1.00 4.24 H new ATOM 0 HE2 LYS A 23 0.635 15.213 -8.736 1.00 11.11 H new ATOM 0 HE3 LYS A 23 2.116 14.314 -8.471 1.00 11.11 H new ATOM 0 HZ1 LYS A 23 1.997 15.164 -10.722 1.00 45.02 H new ATOM 0 HZ2 LYS A 23 1.975 13.466 -10.741 1.00 45.02 H new ATOM 0 HZ3 LYS A 23 0.540 14.337 -10.998 1.00 45.02 H new ATOM 95 N SER A 24 -0.291 7.751 -10.938 1.00 62.14 N ATOM 96 CA SER A 24 -0.327 6.884 -12.110 1.00 62.32 C ATOM 97 C SER A 24 -1.078 5.591 -11.806 1.00 64.24 C ATOM 98 O SER A 24 -1.718 5.010 -12.684 1.00 1.24 O ATOM 99 CB SER A 24 1.094 6.564 -12.578 1.00 23.31 C ATOM 100 OG SER A 24 1.289 6.957 -13.925 1.00 54.33 O ATOM 0 H SER A 24 -0.772 7.376 -10.120 1.00 62.14 H new ATOM 0 HA SER A 24 -0.854 7.411 -12.906 1.00 62.32 H new ATOM 0 HB2 SER A 24 1.814 7.075 -11.939 1.00 23.31 H new ATOM 0 HB3 SER A 24 1.281 5.495 -12.477 1.00 23.31 H new ATOM 0 HG SER A 24 2.205 6.743 -14.199 1.00 54.33 H new ATOM 106 N HIS A 25 -0.994 5.145 -10.557 1.00 12.02 N ATOM 107 CA HIS A 25 -1.666 3.921 -10.135 1.00 61.24 C ATOM 108 C HIS A 25 -3.181 4.077 -10.217 1.00 74.24 C ATOM 109 O HIS A 25 -3.706 5.186 -10.124 1.00 62.02 O ATOM 110 CB HIS A 25 -1.256 3.554 -8.709 1.00 3.11 C ATOM 111 CG HIS A 25 -1.770 2.221 -8.262 1.00 32.52 C ATOM 112 ND1 HIS A 25 -1.766 1.103 -9.069 1.00 63.23 N ATOM 113 CD2 HIS A 25 -2.306 1.828 -7.082 1.00 40.52 C ATOM 114 CE1 HIS A 25 -2.278 0.081 -8.406 1.00 40.44 C ATOM 115 NE2 HIS A 25 -2.613 0.495 -7.198 1.00 14.13 N ATOM 0 H HIS A 25 -0.467 5.613 -9.819 1.00 12.02 H new ATOM 0 HA HIS A 25 -1.364 3.120 -10.809 1.00 61.24 H new ATOM 0 HB2 HIS A 25 -0.168 3.556 -8.641 1.00 3.11 H new ATOM 0 HB3 HIS A 25 -1.620 4.322 -8.026 1.00 3.11 H new ATOM 0 HD1 HIS A 25 -1.421 1.070 -10.028 1.00 63.23 H new ATOM 0 HD2 HIS A 25 -2.463 2.448 -6.212 1.00 40.52 H new ATOM 0 HE1 HIS A 25 -2.401 -0.922 -8.787 1.00 40.44 H new ATOM 123 N GLU A 26 -3.878 2.958 -10.393 1.00 50.31 N ATOM 124 CA GLU A 26 -5.333 2.972 -10.489 1.00 40.52 C ATOM 125 C GLU A 26 -5.963 3.338 -9.148 1.00 73.23 C ATOM 126 O GLU A 26 -7.019 3.970 -9.097 1.00 24.13 O ATOM 127 CB GLU A 26 -5.849 1.609 -10.953 1.00 60.30 C ATOM 128 CG GLU A 26 -5.853 0.555 -9.858 1.00 61.03 C ATOM 129 CD GLU A 26 -6.351 -0.792 -10.347 1.00 4.44 C ATOM 130 OE1 GLU A 26 -7.241 -0.814 -11.222 1.00 20.04 O ATOM 131 OE2 GLU A 26 -5.849 -1.823 -9.853 1.00 63.30 O ATOM 0 H GLU A 26 -3.459 2.032 -10.472 1.00 50.31 H new ATOM 0 HA GLU A 26 -5.616 3.728 -11.222 1.00 40.52 H new ATOM 0 HB2 GLU A 26 -6.862 1.725 -11.338 1.00 60.30 H new ATOM 0 HB3 GLU A 26 -5.232 1.259 -11.781 1.00 60.30 H new ATOM 0 HG2 GLU A 26 -4.843 0.443 -9.463 1.00 61.03 H new ATOM 0 HG3 GLU A 26 -6.482 0.894 -9.035 1.00 61.03 H new ATOM 138 N LYS A 27 -5.309 2.935 -8.064 1.00 60.24 N ATOM 139 CA LYS A 27 -5.803 3.219 -6.722 1.00 63.02 C ATOM 140 C LYS A 27 -5.163 4.486 -6.164 1.00 53.53 C ATOM 141 O LYS A 27 -5.525 4.952 -5.084 1.00 15.14 O ATOM 142 CB LYS A 27 -5.517 2.039 -5.791 1.00 31.40 C ATOM 143 CG LYS A 27 -6.231 0.760 -6.194 1.00 22.34 C ATOM 144 CD LYS A 27 -5.983 -0.356 -5.192 1.00 55.11 C ATOM 145 CE LYS A 27 -4.732 -1.148 -5.537 1.00 45.45 C ATOM 146 NZ LYS A 27 -4.880 -2.592 -5.207 1.00 71.12 N ATOM 0 H LYS A 27 -4.435 2.410 -8.089 1.00 60.24 H new ATOM 0 HA LYS A 27 -6.880 3.373 -6.783 1.00 63.02 H new ATOM 0 HB2 LYS A 27 -4.443 1.855 -5.771 1.00 31.40 H new ATOM 0 HB3 LYS A 27 -5.814 2.307 -4.777 1.00 31.40 H new ATOM 0 HG2 LYS A 27 -7.302 0.949 -6.272 1.00 22.34 H new ATOM 0 HG3 LYS A 27 -5.890 0.447 -7.181 1.00 22.34 H new ATOM 0 HD2 LYS A 27 -5.883 0.067 -4.192 1.00 55.11 H new ATOM 0 HD3 LYS A 27 -6.844 -1.025 -5.170 1.00 55.11 H new ATOM 0 HE2 LYS A 27 -4.515 -1.039 -6.600 1.00 45.45 H new ATOM 0 HE3 LYS A 27 -3.881 -0.737 -4.994 1.00 45.45 H new ATOM 0 HZ1 LYS A 27 -4.006 -3.097 -5.457 1.00 71.12 H new ATOM 0 HZ2 LYS A 27 -5.062 -2.698 -4.189 1.00 71.12 H new ATOM 0 HZ3 LYS A 27 -5.676 -2.991 -5.744 1.00 71.12 H new ATOM 160 N TYR A 28 -4.213 5.041 -6.908 1.00 65.42 N ATOM 161 CA TYR A 28 -3.522 6.254 -6.487 1.00 74.01 C ATOM 162 C TYR A 28 -4.515 7.382 -6.224 1.00 33.03 C ATOM 163 O TYR A 28 -5.544 7.487 -6.891 1.00 74.32 O ATOM 164 CB TYR A 28 -2.512 6.687 -7.551 1.00 73.31 C ATOM 165 CG TYR A 28 -2.753 8.082 -8.082 1.00 64.23 C ATOM 166 CD1 TYR A 28 -2.367 9.200 -7.353 1.00 20.10 C ATOM 167 CD2 TYR A 28 -3.366 8.282 -9.313 1.00 11.03 C ATOM 168 CE1 TYR A 28 -2.585 10.477 -7.834 1.00 31.51 C ATOM 169 CE2 TYR A 28 -3.587 9.555 -9.802 1.00 62.21 C ATOM 170 CZ TYR A 28 -3.195 10.649 -9.059 1.00 62.20 C ATOM 171 OH TYR A 28 -3.414 11.918 -9.542 1.00 53.34 O ATOM 0 H TYR A 28 -3.904 4.670 -7.806 1.00 65.42 H new ATOM 0 HA TYR A 28 -2.992 6.036 -5.560 1.00 74.01 H new ATOM 0 HB2 TYR A 28 -1.508 6.636 -7.129 1.00 73.31 H new ATOM 0 HB3 TYR A 28 -2.545 5.981 -8.381 1.00 73.31 H new ATOM 0 HD1 TYR A 28 -1.888 9.069 -6.394 1.00 20.10 H new ATOM 0 HD2 TYR A 28 -3.675 7.428 -9.897 1.00 11.03 H new ATOM 0 HE1 TYR A 28 -2.280 11.335 -7.254 1.00 31.51 H new ATOM 0 HE2 TYR A 28 -4.064 9.693 -10.761 1.00 62.21 H new ATOM 0 HH TYR A 28 -3.577 12.529 -8.794 1.00 53.34 H new ATOM 181 N ASP A 29 -4.198 8.224 -5.246 1.00 71.04 N ATOM 182 CA ASP A 29 -5.060 9.346 -4.894 1.00 52.23 C ATOM 183 C ASP A 29 -4.267 10.648 -4.851 1.00 43.45 C ATOM 184 O ASP A 29 -3.198 10.716 -4.244 1.00 61.44 O ATOM 185 CB ASP A 29 -5.730 9.098 -3.542 1.00 22.12 C ATOM 186 CG ASP A 29 -7.060 8.383 -3.677 1.00 23.41 C ATOM 187 OD1 ASP A 29 -8.047 9.035 -4.077 1.00 2.11 O ATOM 188 OD2 ASP A 29 -7.113 7.170 -3.383 1.00 52.24 O ATOM 0 H ASP A 29 -3.350 8.151 -4.683 1.00 71.04 H new ATOM 0 HA ASP A 29 -5.829 9.435 -5.661 1.00 52.23 H new ATOM 0 HB2 ASP A 29 -5.065 8.506 -2.913 1.00 22.12 H new ATOM 0 HB3 ASP A 29 -5.883 10.051 -3.035 1.00 22.12 H new ATOM 193 N TRP A 30 -4.796 11.679 -5.500 1.00 52.21 N ATOM 194 CA TRP A 30 -4.136 12.979 -5.537 1.00 14.41 C ATOM 195 C TRP A 30 -3.912 13.516 -4.128 1.00 10.14 C ATOM 196 O TRP A 30 -2.773 13.667 -3.686 1.00 54.21 O ATOM 197 CB TRP A 30 -4.969 13.974 -6.348 1.00 63.21 C ATOM 198 CG TRP A 30 -4.137 14.946 -7.129 1.00 74.15 C ATOM 199 CD1 TRP A 30 -4.084 15.072 -8.488 1.00 71.43 C ATOM 200 CD2 TRP A 30 -3.239 15.926 -6.598 1.00 54.22 C ATOM 201 NE1 TRP A 30 -3.207 16.071 -8.834 1.00 1.32 N ATOM 202 CE2 TRP A 30 -2.676 16.612 -7.692 1.00 73.35 C ATOM 203 CE3 TRP A 30 -2.858 16.293 -5.305 1.00 43.20 C ATOM 204 CZ2 TRP A 30 -1.752 17.641 -7.530 1.00 73.53 C ATOM 205 CZ3 TRP A 30 -1.940 17.314 -5.146 1.00 13.32 C ATOM 206 CH2 TRP A 30 -1.397 17.979 -6.253 1.00 65.01 C ATOM 0 H TRP A 30 -5.680 11.640 -6.008 1.00 52.21 H new ATOM 0 HA TRP A 30 -3.165 12.852 -6.016 1.00 14.41 H new ATOM 0 HB2 TRP A 30 -5.613 13.424 -7.034 1.00 63.21 H new ATOM 0 HB3 TRP A 30 -5.622 14.526 -5.672 1.00 63.21 H new ATOM 0 HD1 TRP A 30 -4.649 14.474 -9.188 1.00 71.43 H new ATOM 0 HE1 TRP A 30 -2.987 16.363 -9.786 1.00 1.32 H new ATOM 0 HE3 TRP A 30 -3.273 15.788 -4.445 1.00 43.20 H new ATOM 0 HZ2 TRP A 30 -1.331 18.154 -8.382 1.00 73.53 H new ATOM 0 HZ3 TRP A 30 -1.636 17.604 -4.151 1.00 13.32 H new ATOM 0 HH2 TRP A 30 -0.684 18.774 -6.095 1.00 65.01 H new ATOM 217 N GLU A 31 -5.005 13.802 -3.427 1.00 22.24 N ATOM 218 CA GLU A 31 -4.925 14.322 -2.067 1.00 1.42 C ATOM 219 C GLU A 31 -4.436 13.247 -1.101 1.00 2.34 C ATOM 220 O GLU A 31 -3.500 13.468 -0.331 1.00 21.34 O ATOM 221 CB GLU A 31 -6.290 14.845 -1.616 1.00 54.52 C ATOM 222 CG GLU A 31 -6.596 16.251 -2.106 1.00 62.13 C ATOM 223 CD GLU A 31 -7.639 16.951 -1.257 1.00 43.21 C ATOM 224 OE1 GLU A 31 -8.056 16.373 -0.232 1.00 22.10 O ATOM 225 OE2 GLU A 31 -8.038 18.078 -1.618 1.00 45.41 O ATOM 0 H GLU A 31 -5.955 13.682 -3.778 1.00 22.24 H new ATOM 0 HA GLU A 31 -4.209 15.144 -2.062 1.00 1.42 H new ATOM 0 HB2 GLU A 31 -7.065 14.168 -1.974 1.00 54.52 H new ATOM 0 HB3 GLU A 31 -6.333 14.832 -0.527 1.00 54.52 H new ATOM 0 HG2 GLU A 31 -5.678 16.839 -2.106 1.00 62.13 H new ATOM 0 HG3 GLU A 31 -6.945 16.204 -3.138 1.00 62.13 H new ATOM 232 N LEU A 32 -5.075 12.084 -1.146 1.00 75.03 N ATOM 233 CA LEU A 32 -4.707 10.973 -0.275 1.00 41.41 C ATOM 234 C LEU A 32 -3.241 10.595 -0.465 1.00 54.41 C ATOM 235 O LEU A 32 -2.651 9.920 0.377 1.00 25.51 O ATOM 236 CB LEU A 32 -5.598 9.762 -0.555 1.00 53.31 C ATOM 237 CG LEU A 32 -6.197 9.072 0.671 1.00 71.21 C ATOM 238 CD1 LEU A 32 -7.013 10.057 1.493 1.00 3.33 C ATOM 239 CD2 LEU A 32 -7.055 7.887 0.250 1.00 3.31 C ATOM 0 H LEU A 32 -5.851 11.885 -1.777 1.00 75.03 H new ATOM 0 HA LEU A 32 -4.851 11.290 0.758 1.00 41.41 H new ATOM 0 HB2 LEU A 32 -6.414 10.079 -1.204 1.00 53.31 H new ATOM 0 HB3 LEU A 32 -5.015 9.028 -1.112 1.00 53.31 H new ATOM 0 HG LEU A 32 -5.380 8.702 1.291 1.00 71.21 H new ATOM 0 HD11 LEU A 32 -7.431 9.548 2.361 1.00 3.33 H new ATOM 0 HD12 LEU A 32 -6.371 10.873 1.825 1.00 3.33 H new ATOM 0 HD13 LEU A 32 -7.822 10.458 0.883 1.00 3.33 H new ATOM 0 HD21 LEU A 32 -7.473 7.408 1.135 1.00 3.31 H new ATOM 0 HD22 LEU A 32 -7.865 8.234 -0.392 1.00 3.31 H new ATOM 0 HD23 LEU A 32 -6.442 7.170 -0.295 1.00 3.31 H new ATOM 251 N TRP A 33 -2.661 11.037 -1.575 1.00 12.52 N ATOM 252 CA TRP A 33 -1.264 10.747 -1.874 1.00 45.11 C ATOM 253 C TRP A 33 -0.396 10.908 -0.631 1.00 21.43 C ATOM 254 O TRP A 33 0.569 10.168 -0.436 1.00 72.00 O ATOM 255 CB TRP A 33 -0.757 11.667 -2.987 1.00 32.44 C ATOM 256 CG TRP A 33 0.735 11.669 -3.122 1.00 65.32 C ATOM 257 CD1 TRP A 33 1.479 10.942 -4.008 1.00 30.35 C ATOM 258 CD2 TRP A 33 1.665 12.433 -2.347 1.00 23.22 C ATOM 259 NE1 TRP A 33 2.815 11.208 -3.829 1.00 62.21 N ATOM 260 CE2 TRP A 33 2.956 12.120 -2.817 1.00 12.00 C ATOM 261 CE3 TRP A 33 1.533 13.352 -1.303 1.00 5.23 C ATOM 262 CZ2 TRP A 33 4.104 12.694 -2.277 1.00 32.20 C ATOM 263 CZ3 TRP A 33 2.674 13.920 -0.768 1.00 12.53 C ATOM 264 CH2 TRP A 33 3.945 13.591 -1.256 1.00 22.54 C ATOM 0 H TRP A 33 -3.136 11.597 -2.282 1.00 12.52 H new ATOM 0 HA TRP A 33 -1.198 9.712 -2.209 1.00 45.11 H new ATOM 0 HB2 TRP A 33 -1.200 11.358 -3.934 1.00 32.44 H new ATOM 0 HB3 TRP A 33 -1.098 12.684 -2.792 1.00 32.44 H new ATOM 0 HD1 TRP A 33 1.076 10.259 -4.741 1.00 30.35 H new ATOM 0 HE1 TRP A 33 3.578 10.793 -4.363 1.00 62.21 H new ATOM 0 HE3 TRP A 33 0.557 13.614 -0.921 1.00 5.23 H new ATOM 0 HZ2 TRP A 33 5.085 12.440 -2.651 1.00 32.20 H new ATOM 0 HZ3 TRP A 33 2.584 14.630 0.041 1.00 12.53 H new ATOM 0 HH2 TRP A 33 4.817 14.054 -0.818 1.00 22.54 H new ATOM 275 N ASP A 34 -0.745 11.877 0.208 1.00 42.23 N ATOM 276 CA ASP A 34 0.002 12.133 1.434 1.00 42.53 C ATOM 277 C ASP A 34 0.307 10.831 2.166 1.00 22.35 C ATOM 278 O ASP A 34 1.399 10.650 2.705 1.00 23.24 O ATOM 279 CB ASP A 34 -0.784 13.075 2.347 1.00 5.25 C ATOM 280 CG ASP A 34 -0.226 13.113 3.757 1.00 41.33 C ATOM 281 OD1 ASP A 34 -0.505 12.174 4.530 1.00 15.05 O ATOM 282 OD2 ASP A 34 0.489 14.083 4.086 1.00 23.22 O ATOM 0 H ASP A 34 -1.541 12.498 0.062 1.00 42.23 H new ATOM 0 HA ASP A 34 0.946 12.606 1.164 1.00 42.53 H new ATOM 0 HB2 ASP A 34 -0.769 14.080 1.926 1.00 5.25 H new ATOM 0 HB3 ASP A 34 -1.826 12.758 2.380 1.00 5.25 H new ATOM 287 N LYS A 35 -0.665 9.926 2.183 1.00 34.35 N ATOM 288 CA LYS A 35 -0.502 8.639 2.850 1.00 54.04 C ATOM 289 C LYS A 35 -0.275 7.525 1.833 1.00 74.12 C ATOM 290 O LYS A 35 0.224 6.453 2.174 1.00 24.13 O ATOM 291 CB LYS A 35 -1.734 8.323 3.702 1.00 44.11 C ATOM 292 CG LYS A 35 -3.049 8.544 2.975 1.00 31.34 C ATOM 293 CD LYS A 35 -4.160 7.690 3.562 1.00 34.34 C ATOM 294 CE LYS A 35 -4.004 6.228 3.174 1.00 71.52 C ATOM 295 NZ LYS A 35 -4.159 5.322 4.346 1.00 0.41 N ATOM 0 H LYS A 35 -1.575 10.060 1.742 1.00 34.35 H new ATOM 0 HA LYS A 35 0.373 8.701 3.497 1.00 54.04 H new ATOM 0 HB2 LYS A 35 -1.681 7.286 4.032 1.00 44.11 H new ATOM 0 HB3 LYS A 35 -1.715 8.944 4.598 1.00 44.11 H new ATOM 0 HG2 LYS A 35 -3.327 9.596 3.035 1.00 31.34 H new ATOM 0 HG3 LYS A 35 -2.926 8.307 1.918 1.00 31.34 H new ATOM 0 HD2 LYS A 35 -4.155 7.782 4.648 1.00 34.34 H new ATOM 0 HD3 LYS A 35 -5.125 8.058 3.215 1.00 34.34 H new ATOM 0 HE2 LYS A 35 -4.746 5.972 2.417 1.00 71.52 H new ATOM 0 HE3 LYS A 35 -3.023 6.075 2.724 1.00 71.52 H new ATOM 0 HZ1 LYS A 35 -4.046 4.335 4.039 1.00 0.41 H new ATOM 0 HZ2 LYS A 35 -3.435 5.548 5.058 1.00 0.41 H new ATOM 0 HZ3 LYS A 35 -5.104 5.449 4.761 1.00 0.41 H new ATOM 309 N TRP A 36 -0.644 7.786 0.584 1.00 11.01 N ATOM 310 CA TRP A 36 -0.479 6.805 -0.482 1.00 62.15 C ATOM 311 C TRP A 36 0.879 6.960 -1.159 1.00 74.11 C ATOM 312 O TRP A 36 1.125 6.382 -2.218 1.00 23.41 O ATOM 313 CB TRP A 36 -1.597 6.951 -1.516 1.00 12.14 C ATOM 314 CG TRP A 36 -2.836 6.184 -1.163 1.00 64.10 C ATOM 315 CD1 TRP A 36 -3.770 6.522 -0.227 1.00 13.15 C ATOM 316 CD2 TRP A 36 -3.272 4.949 -1.741 1.00 32.11 C ATOM 317 NE1 TRP A 36 -4.762 5.572 -0.187 1.00 63.54 N ATOM 318 CE2 TRP A 36 -4.480 4.597 -1.107 1.00 60.53 C ATOM 319 CE3 TRP A 36 -2.762 4.108 -2.733 1.00 62.41 C ATOM 320 CZ2 TRP A 36 -5.182 3.439 -1.434 1.00 44.23 C ATOM 321 CZ3 TRP A 36 -3.459 2.959 -3.056 1.00 52.22 C ATOM 322 CH2 TRP A 36 -4.659 2.634 -2.409 1.00 62.22 C ATOM 0 H TRP A 36 -1.059 8.668 0.285 1.00 11.01 H new ATOM 0 HA TRP A 36 -0.532 5.811 -0.038 1.00 62.15 H new ATOM 0 HB2 TRP A 36 -1.849 8.006 -1.622 1.00 12.14 H new ATOM 0 HB3 TRP A 36 -1.232 6.612 -2.486 1.00 12.14 H new ATOM 0 HD1 TRP A 36 -3.735 7.407 0.392 1.00 13.15 H new ATOM 0 HE1 TRP A 36 -5.576 5.590 0.428 1.00 63.54 H new ATOM 0 HE3 TRP A 36 -1.839 4.351 -3.239 1.00 62.41 H new ATOM 0 HZ2 TRP A 36 -6.106 3.186 -0.936 1.00 44.23 H new ATOM 0 HZ3 TRP A 36 -3.072 2.301 -3.820 1.00 52.22 H new ATOM 0 HH2 TRP A 36 -5.181 1.730 -2.686 1.00 62.22 H new ATOM 333 N CYS A 37 1.757 7.743 -0.542 1.00 14.50 N ATOM 334 CA CYS A 37 3.090 7.975 -1.085 1.00 32.23 C ATOM 335 C CYS A 37 3.013 8.699 -2.426 1.00 30.41 C ATOM 336 O CYS A 37 3.943 8.636 -3.230 1.00 60.30 O ATOM 337 CB CYS A 37 3.833 6.648 -1.251 1.00 20.14 C ATOM 338 SG CYS A 37 3.734 5.553 0.202 1.00 14.32 S ATOM 0 H CYS A 37 1.569 8.228 0.335 1.00 14.50 H new ATOM 0 HA CYS A 37 3.637 8.605 -0.383 1.00 32.23 H new ATOM 0 HB2 CYS A 37 3.428 6.123 -2.116 1.00 20.14 H new ATOM 0 HB3 CYS A 37 4.881 6.855 -1.466 1.00 20.14 H new TER 343 CYS A 37