USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 168 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 11 SER OG : rot 180:sc= -0.0639 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -52:sc= 0.709 USER MOD Single : A 17 GLN : amide:sc= -0.0134 X(o=-0.013,f=-0.079) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -174:sc= 2.32 (180deg=2.17) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 -4.092 4.580 -1.016 1.00 0.00 N ATOM 43 CA CYS A 4 -4.495 3.798 0.155 1.00 0.00 C ATOM 44 C CYS A 4 -5.858 4.244 0.672 1.00 0.00 C ATOM 45 O CYS A 4 -6.306 5.365 0.440 1.00 0.00 O ATOM 46 CB CYS A 4 -3.477 3.914 1.298 1.00 0.00 C ATOM 47 SG CYS A 4 -1.764 3.634 0.816 1.00 0.00 S ATOM 0 HA CYS A 4 -4.546 2.760 -0.172 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.558 4.908 1.738 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.742 3.198 2.076 1.00 0.00 H new ATOM 52 N VAL A 5 -6.494 3.365 1.437 1.00 0.00 N ATOM 53 CA VAL A 5 -7.766 3.592 2.096 1.00 0.00 C ATOM 54 C VAL A 5 -7.449 3.956 3.546 1.00 0.00 C ATOM 55 O VAL A 5 -7.165 3.086 4.366 1.00 0.00 O ATOM 56 CB VAL A 5 -8.648 2.338 1.970 1.00 0.00 C ATOM 57 CG1 VAL A 5 -10.032 2.605 2.571 1.00 0.00 C ATOM 58 CG2 VAL A 5 -8.802 1.935 0.496 1.00 0.00 C ATOM 0 H VAL A 5 -6.117 2.435 1.620 1.00 0.00 H new ATOM 0 HA VAL A 5 -8.332 4.404 1.639 1.00 0.00 H new ATOM 0 HB VAL A 5 -8.167 1.525 2.513 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -10.648 1.711 2.477 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -9.927 2.864 3.625 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -10.506 3.430 2.040 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -9.429 1.046 0.425 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -9.266 2.751 -0.058 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.821 1.721 0.073 1.00 0.00 H new ATOM 68 N ARG A 6 -7.434 5.258 3.843 1.00 0.00 N ATOM 69 CA ARG A 6 -7.036 5.789 5.145 1.00 0.00 C ATOM 70 C ARG A 6 -5.716 5.155 5.609 1.00 0.00 C ATOM 71 O ARG A 6 -5.577 4.731 6.753 1.00 0.00 O ATOM 72 CB ARG A 6 -8.170 5.624 6.170 1.00 0.00 C ATOM 73 CG ARG A 6 -9.452 6.337 5.715 1.00 0.00 C ATOM 74 CD ARG A 6 -10.515 6.303 6.822 1.00 0.00 C ATOM 75 NE ARG A 6 -11.753 7.000 6.422 1.00 0.00 N ATOM 76 CZ ARG A 6 -12.726 6.481 5.655 1.00 0.00 C ATOM 77 NH1 ARG A 6 -12.592 5.249 5.150 1.00 0.00 N ATOM 78 NH2 ARG A 6 -13.827 7.196 5.394 1.00 0.00 N ATOM 0 H ARG A 6 -7.702 5.981 3.175 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.853 6.859 5.051 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.376 4.564 6.318 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.852 6.025 7.133 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.226 7.371 5.453 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.841 5.858 4.816 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.746 5.267 7.071 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.114 6.765 7.724 1.00 0.00 H new ATOM 0 HE ARG A 6 -11.880 7.955 6.756 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -11.752 4.705 5.348 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -13.330 4.854 4.567 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -13.928 8.136 5.778 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -14.565 6.801 4.811 1.00 0.00 H new ATOM 92 N GLY A 7 -4.746 5.090 4.693 1.00 0.00 N ATOM 93 CA GLY A 7 -3.401 4.621 4.969 1.00 0.00 C ATOM 94 C GLY A 7 -3.286 3.115 5.219 1.00 0.00 C ATOM 95 O GLY A 7 -2.231 2.661 5.655 1.00 0.00 O ATOM 0 H GLY A 7 -4.885 5.369 3.722 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.759 4.886 4.129 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.018 5.150 5.842 1.00 0.00 H new ATOM 99 N ARG A 8 -4.321 2.326 4.910 1.00 0.00 N ATOM 100 CA ARG A 8 -4.338 0.889 4.890 1.00 0.00 C ATOM 101 C ARG A 8 -5.086 0.436 3.649 1.00 0.00 C ATOM 102 O ARG A 8 -5.623 1.232 2.888 1.00 0.00 O ATOM 103 CB ARG A 8 -5.022 0.340 6.135 1.00 0.00 C ATOM 104 CG ARG A 8 -4.029 0.522 7.272 1.00 0.00 C ATOM 105 CD ARG A 8 -3.994 -0.667 8.248 1.00 0.00 C ATOM 106 NE ARG A 8 -2.799 -1.509 8.028 1.00 0.00 N ATOM 107 CZ ARG A 8 -2.521 -2.262 6.947 1.00 0.00 C ATOM 108 NH1 ARG A 8 -3.467 -2.629 6.076 1.00 0.00 N ATOM 109 NH2 ARG A 8 -1.267 -2.658 6.716 1.00 0.00 N ATOM 0 H ARG A 8 -5.226 2.720 4.651 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.315 0.514 4.875 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.950 0.874 6.338 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.281 -0.711 6.007 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.033 0.670 6.855 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.281 1.428 7.823 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.998 -0.298 9.274 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.894 -1.269 8.123 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.108 -1.521 8.779 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.434 -2.338 6.220 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.222 -3.200 5.267 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.521 -2.390 7.358 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.055 -3.228 5.897 1.00 0.00 H new ATOM 123 N CYS A 9 -5.052 -0.865 3.430 1.00 0.00 N ATOM 124 CA CYS A 9 -5.901 -1.583 2.506 1.00 0.00 C ATOM 125 C CYS A 9 -6.329 -2.896 3.172 1.00 0.00 C ATOM 126 O CYS A 9 -5.754 -3.246 4.210 1.00 0.00 O ATOM 127 CB CYS A 9 -5.152 -1.799 1.202 1.00 0.00 C ATOM 128 SG CYS A 9 -5.640 -0.648 -0.097 1.00 0.00 S ATOM 0 H CYS A 9 -4.398 -1.477 3.917 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.802 -1.019 2.264 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.082 -1.699 1.384 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.322 -2.819 0.857 1.00 0.00 H new ATOM 133 N PRO A 10 -7.320 -3.607 2.604 1.00 0.00 N ATOM 134 CA PRO A 10 -7.843 -4.854 3.146 1.00 0.00 C ATOM 135 C PRO A 10 -6.798 -5.965 3.221 1.00 0.00 C ATOM 136 O PRO A 10 -5.689 -5.852 2.707 1.00 0.00 O ATOM 137 CB PRO A 10 -8.984 -5.274 2.210 1.00 0.00 C ATOM 138 CG PRO A 10 -9.402 -3.971 1.537 1.00 0.00 C ATOM 139 CD PRO A 10 -8.074 -3.229 1.417 1.00 0.00 C ATOM 0 HA PRO A 10 -8.173 -4.694 4.173 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.651 -6.012 1.480 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.810 -5.722 2.762 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.861 -4.145 0.564 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.125 -3.417 2.136 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -7.545 -3.512 0.507 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -8.227 -2.151 1.374 1.00 0.00 H new ATOM 147 N SER A 11 -7.197 -7.092 3.811 1.00 0.00 N ATOM 148 CA SER A 11 -6.464 -8.353 3.828 1.00 0.00 C ATOM 149 C SER A 11 -4.981 -8.216 4.163 1.00 0.00 C ATOM 150 O SER A 11 -4.102 -8.873 3.602 1.00 0.00 O ATOM 151 CB SER A 11 -6.729 -9.096 2.516 1.00 0.00 C ATOM 152 OG SER A 11 -6.305 -8.328 1.401 1.00 0.00 O ATOM 0 H SER A 11 -8.083 -7.151 4.313 1.00 0.00 H new ATOM 0 HA SER A 11 -6.842 -8.952 4.657 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.206 -10.052 2.523 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.793 -9.316 2.427 1.00 0.00 H new ATOM 0 HG SER A 11 -6.483 -8.824 0.575 1.00 0.00 H new ATOM 158 N GLY A 12 -4.733 -7.358 5.141 1.00 0.00 N ATOM 159 CA GLY A 12 -3.408 -6.973 5.588 1.00 0.00 C ATOM 160 C GLY A 12 -2.495 -6.607 4.416 1.00 0.00 C ATOM 161 O GLY A 12 -1.358 -7.078 4.358 1.00 0.00 O ATOM 0 H GLY A 12 -5.478 -6.895 5.662 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.486 -6.123 6.266 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.963 -7.792 6.153 1.00 0.00 H new ATOM 165 N MET A 13 -2.999 -5.816 3.466 1.00 0.00 N ATOM 166 CA MET A 13 -2.168 -5.184 2.446 1.00 0.00 C ATOM 167 C MET A 13 -1.319 -4.113 3.132 1.00 0.00 C ATOM 168 O MET A 13 -1.712 -3.605 4.190 1.00 0.00 O ATOM 169 CB MET A 13 -3.046 -4.550 1.364 1.00 0.00 C ATOM 170 CG MET A 13 -3.583 -5.576 0.358 1.00 0.00 C ATOM 171 SD MET A 13 -4.727 -4.911 -0.876 1.00 0.00 S ATOM 172 CE MET A 13 -5.251 -6.445 -1.672 1.00 0.00 C ATOM 0 H MET A 13 -3.992 -5.598 3.385 1.00 0.00 H new ATOM 0 HA MET A 13 -1.529 -5.925 1.967 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.884 -4.038 1.837 1.00 0.00 H new ATOM 0 HB3 MET A 13 -2.469 -3.793 0.832 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.739 -6.031 -0.160 1.00 0.00 H new ATOM 0 HG3 MET A 13 -4.087 -6.371 0.907 1.00 0.00 H new ATOM 0 HE1 MET A 13 -5.964 -6.218 -2.465 1.00 0.00 H new ATOM 0 HE2 MET A 13 -4.383 -6.949 -2.098 1.00 0.00 H new ATOM 0 HE3 MET A 13 -5.722 -7.095 -0.935 1.00 0.00 H new ATOM 182 N CYS A 14 -0.174 -3.750 2.546 1.00 0.00 N ATOM 183 CA CYS A 14 0.577 -2.589 2.999 1.00 0.00 C ATOM 184 C CYS A 14 0.104 -1.381 2.207 1.00 0.00 C ATOM 185 O CYS A 14 -0.317 -1.509 1.056 1.00 0.00 O ATOM 186 CB CYS A 14 2.085 -2.740 2.782 1.00 0.00 C ATOM 187 SG CYS A 14 2.969 -3.843 3.904 1.00 0.00 S ATOM 0 H CYS A 14 0.247 -4.245 1.760 1.00 0.00 H new ATOM 0 HA CYS A 14 0.404 -2.477 4.069 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.247 -3.093 1.763 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.538 -1.751 2.853 1.00 0.00 H new ATOM 192 N CYS A 15 0.204 -0.211 2.834 1.00 0.00 N ATOM 193 CA CYS A 15 0.066 1.073 2.178 1.00 0.00 C ATOM 194 C CYS A 15 1.489 1.480 1.802 1.00 0.00 C ATOM 195 O CYS A 15 2.340 1.585 2.683 1.00 0.00 O ATOM 196 CB CYS A 15 -0.581 2.067 3.140 1.00 0.00 C ATOM 197 SG CYS A 15 -0.607 3.764 2.532 1.00 0.00 S ATOM 0 H CYS A 15 0.387 -0.135 3.835 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.571 1.040 1.294 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.604 1.748 3.342 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.045 2.040 4.089 1.00 0.00 H new ATOM 202 N SER A 16 1.782 1.558 0.504 1.00 0.00 N ATOM 203 CA SER A 16 3.132 1.765 0.008 1.00 0.00 C ATOM 204 C SER A 16 3.718 3.073 0.538 1.00 0.00 C ATOM 205 O SER A 16 2.974 4.010 0.837 1.00 0.00 O ATOM 206 CB SER A 16 3.154 1.892 -1.521 1.00 0.00 C ATOM 207 OG SER A 16 2.310 2.932 -1.958 1.00 0.00 O ATOM 0 H SER A 16 1.081 1.478 -0.233 1.00 0.00 H new ATOM 0 HA SER A 16 3.708 0.902 0.342 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.173 2.081 -1.858 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.839 0.951 -1.971 1.00 0.00 H new ATOM 0 HG SER A 16 1.417 2.812 -1.572 1.00 0.00 H new ATOM 213 N GLN A 17 5.047 3.198 0.479 1.00 0.00 N ATOM 214 CA GLN A 17 5.684 4.494 0.691 1.00 0.00 C ATOM 215 C GLN A 17 5.132 5.557 -0.282 1.00 0.00 C ATOM 216 O GLN A 17 5.187 6.749 0.002 1.00 0.00 O ATOM 217 CB GLN A 17 7.210 4.367 0.658 1.00 0.00 C ATOM 218 CG GLN A 17 7.667 4.303 -0.790 1.00 0.00 C ATOM 219 CD GLN A 17 9.153 4.021 -0.937 1.00 0.00 C ATOM 220 OE1 GLN A 17 9.543 2.999 -1.505 1.00 0.00 O ATOM 221 NE2 GLN A 17 10.001 4.917 -0.447 1.00 0.00 N ATOM 0 H GLN A 17 5.691 2.430 0.289 1.00 0.00 H new ATOM 0 HA GLN A 17 5.431 4.848 1.690 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.670 5.217 1.161 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.525 3.471 1.193 1.00 0.00 H new ATOM 0 HG2 GLN A 17 7.104 3.527 -1.308 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.433 5.248 -1.280 1.00 0.00 H new ATOM 0 HE21 GLN A 17 9.647 5.753 0.018 1.00 0.00 H new ATOM 0 HE22 GLN A 17 11.006 4.769 -0.535 1.00 0.00 H new ATOM 230 N PHE A 18 4.604 5.125 -1.435 1.00 0.00 N ATOM 231 CA PHE A 18 4.130 5.911 -2.527 1.00 0.00 C ATOM 232 C PHE A 18 2.632 6.215 -2.418 1.00 0.00 C ATOM 233 O PHE A 18 2.057 6.785 -3.340 1.00 0.00 O ATOM 234 CB PHE A 18 4.379 5.040 -3.739 1.00 0.00 C ATOM 235 CG PHE A 18 5.739 4.379 -3.891 1.00 0.00 C ATOM 236 CD1 PHE A 18 6.907 5.164 -3.903 1.00 0.00 C ATOM 237 CD2 PHE A 18 5.822 3.005 -4.189 1.00 0.00 C ATOM 238 CE1 PHE A 18 8.156 4.570 -4.159 1.00 0.00 C ATOM 239 CE2 PHE A 18 7.067 2.418 -4.476 1.00 0.00 C ATOM 240 CZ PHE A 18 8.236 3.197 -4.447 1.00 0.00 C ATOM 0 H PHE A 18 4.499 4.127 -1.620 1.00 0.00 H new ATOM 0 HA PHE A 18 4.631 6.878 -2.564 1.00 0.00 H new ATOM 0 HB2 PHE A 18 3.626 4.252 -3.741 1.00 0.00 H new ATOM 0 HB3 PHE A 18 4.206 5.649 -4.626 1.00 0.00 H new ATOM 0 HD1 PHE A 18 6.844 6.226 -3.715 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.927 2.401 -4.197 1.00 0.00 H new ATOM 0 HE1 PHE A 18 9.054 5.169 -4.134 1.00 0.00 H new ATOM 0 HE2 PHE A 18 7.125 1.367 -4.719 1.00 0.00 H new ATOM 0 HZ PHE A 18 9.195 2.741 -4.646 1.00 0.00 H new ATOM 250 N GLY A 19 1.984 5.801 -1.326 1.00 0.00 N ATOM 251 CA GLY A 19 0.611 6.121 -1.038 1.00 0.00 C ATOM 252 C GLY A 19 -0.425 5.324 -1.838 1.00 0.00 C ATOM 253 O GLY A 19 -1.616 5.595 -1.702 1.00 0.00 O ATOM 0 H GLY A 19 2.422 5.221 -0.610 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.431 5.957 0.024 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.454 7.183 -1.227 1.00 0.00 H new ATOM 257 N TYR A 20 -0.006 4.329 -2.633 1.00 0.00 N ATOM 258 CA TYR A 20 -0.896 3.304 -3.188 1.00 0.00 C ATOM 259 C TYR A 20 -0.826 2.116 -2.234 1.00 0.00 C ATOM 260 O TYR A 20 -0.201 2.227 -1.186 1.00 0.00 O ATOM 261 CB TYR A 20 -0.441 2.859 -4.586 1.00 0.00 C ATOM 262 CG TYR A 20 -0.463 3.964 -5.617 1.00 0.00 C ATOM 263 CD1 TYR A 20 0.606 4.875 -5.690 1.00 0.00 C ATOM 264 CD2 TYR A 20 -1.581 4.130 -6.453 1.00 0.00 C ATOM 265 CE1 TYR A 20 0.539 5.971 -6.566 1.00 0.00 C ATOM 266 CE2 TYR A 20 -1.638 5.215 -7.344 1.00 0.00 C ATOM 267 CZ TYR A 20 -0.591 6.151 -7.378 1.00 0.00 C ATOM 268 OH TYR A 20 -0.665 7.234 -8.202 1.00 0.00 O ATOM 0 H TYR A 20 0.969 4.214 -2.910 1.00 0.00 H new ATOM 0 HA TYR A 20 -1.907 3.698 -3.288 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.571 2.459 -4.518 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.083 2.046 -4.925 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.480 4.732 -5.072 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.396 3.423 -6.410 1.00 0.00 H new ATOM 0 HE1 TYR A 20 1.357 6.675 -6.614 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.486 5.329 -8.002 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.510 7.211 -8.697 1.00 0.00 H new ATOM 278 N CYS A 21 -1.404 0.964 -2.572 1.00 0.00 N ATOM 279 CA CYS A 21 -1.484 -0.143 -1.625 1.00 0.00 C ATOM 280 C CYS A 21 -1.383 -1.494 -2.315 1.00 0.00 C ATOM 281 O CYS A 21 -1.772 -1.620 -3.476 1.00 0.00 O ATOM 282 CB CYS A 21 -2.780 -0.048 -0.821 1.00 0.00 C ATOM 283 SG CYS A 21 -4.177 -0.960 -1.520 1.00 0.00 S ATOM 0 H CYS A 21 -1.819 0.775 -3.484 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.632 -0.064 -0.949 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.593 -0.416 0.188 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.059 1.002 -0.731 1.00 0.00 H new ATOM 288 N GLY A 22 -0.854 -2.489 -1.600 1.00 0.00 N ATOM 289 CA GLY A 22 -0.659 -3.829 -2.083 1.00 0.00 C ATOM 290 C GLY A 22 0.109 -4.604 -1.018 1.00 0.00 C ATOM 291 O GLY A 22 0.813 -4.034 -0.185 1.00 0.00 O ATOM 0 H GLY A 22 -0.543 -2.364 -0.636 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.619 -4.305 -2.284 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.105 -3.819 -3.022 1.00 0.00 H new ATOM 295 N LYS A 23 -0.075 -5.916 -1.013 1.00 0.00 N ATOM 296 CA LYS A 23 0.548 -6.828 -0.067 1.00 0.00 C ATOM 297 C LYS A 23 1.906 -7.282 -0.606 1.00 0.00 C ATOM 298 O LYS A 23 2.074 -8.448 -0.954 1.00 0.00 O ATOM 299 CB LYS A 23 -0.407 -8.009 0.185 1.00 0.00 C ATOM 300 CG LYS A 23 -0.040 -8.798 1.446 1.00 0.00 C ATOM 301 CD LYS A 23 -1.014 -9.975 1.604 1.00 0.00 C ATOM 302 CE LYS A 23 -0.908 -10.626 2.988 1.00 0.00 C ATOM 303 NZ LYS A 23 -1.532 -9.793 4.036 1.00 0.00 N ATOM 0 H LYS A 23 -0.679 -6.388 -1.686 1.00 0.00 H new ATOM 0 HA LYS A 23 0.731 -6.332 0.886 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.427 -7.635 0.278 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.390 -8.677 -0.676 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.984 -9.164 1.375 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.087 -8.151 2.322 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.034 -9.625 1.445 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.809 -10.721 0.836 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.389 -11.604 2.967 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.141 -10.792 3.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.352 -10.216 4.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.127 -8.836 4.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.558 -9.740 3.873 1.00 0.00 H new ATOM 317 N GLY A 24 2.889 -6.379 -0.672 1.00 0.00 N ATOM 318 CA GLY A 24 4.214 -6.793 -1.093 1.00 0.00 C ATOM 319 C GLY A 24 5.277 -5.696 -1.052 1.00 0.00 C ATOM 320 O GLY A 24 4.972 -4.516 -0.846 1.00 0.00 O ATOM 0 H GLY A 24 2.791 -5.389 -0.446 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.539 -7.617 -0.458 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.151 -7.179 -2.110 1.00 0.00 H new ATOM 324 N PRO A 25 6.541 -6.100 -1.274 1.00 0.00 N ATOM 325 CA PRO A 25 7.725 -5.272 -1.103 1.00 0.00 C ATOM 326 C PRO A 25 7.815 -4.169 -2.157 1.00 0.00 C ATOM 327 O PRO A 25 8.513 -3.175 -1.952 1.00 0.00 O ATOM 328 CB PRO A 25 8.914 -6.234 -1.178 1.00 0.00 C ATOM 329 CG PRO A 25 8.396 -7.367 -2.062 1.00 0.00 C ATOM 330 CD PRO A 25 6.917 -7.445 -1.685 1.00 0.00 C ATOM 0 HA PRO A 25 7.701 -4.743 -0.150 1.00 0.00 H new ATOM 0 HB2 PRO A 25 9.792 -5.755 -1.612 1.00 0.00 H new ATOM 0 HB3 PRO A 25 9.203 -6.594 -0.191 1.00 0.00 H new ATOM 0 HG2 PRO A 25 8.532 -7.148 -3.121 1.00 0.00 H new ATOM 0 HG3 PRO A 25 8.914 -8.305 -1.862 1.00 0.00 H new ATOM 0 HD2 PRO A 25 6.315 -7.778 -2.530 1.00 0.00 H new ATOM 0 HD3 PRO A 25 6.756 -8.160 -0.878 1.00 0.00 H new ATOM 338 N LYS A 26 7.108 -4.313 -3.283 1.00 0.00 N ATOM 339 CA LYS A 26 6.949 -3.219 -4.229 1.00 0.00 C ATOM 340 C LYS A 26 6.402 -1.994 -3.491 1.00 0.00 C ATOM 341 O LYS A 26 6.917 -0.888 -3.655 1.00 0.00 O ATOM 342 CB LYS A 26 6.016 -3.630 -5.376 1.00 0.00 C ATOM 343 CG LYS A 26 6.652 -4.705 -6.269 1.00 0.00 C ATOM 344 CD LYS A 26 5.716 -5.157 -7.402 1.00 0.00 C ATOM 345 CE LYS A 26 5.411 -4.025 -8.397 1.00 0.00 C ATOM 346 NZ LYS A 26 4.664 -4.503 -9.580 1.00 0.00 N ATOM 0 H LYS A 26 6.640 -5.177 -3.555 1.00 0.00 H new ATOM 0 HA LYS A 26 7.917 -2.971 -4.664 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.079 -4.006 -4.966 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.772 -2.755 -5.978 1.00 0.00 H new ATOM 0 HG2 LYS A 26 7.576 -4.317 -6.698 1.00 0.00 H new ATOM 0 HG3 LYS A 26 6.922 -5.567 -5.659 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.171 -5.992 -7.934 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.782 -5.523 -6.974 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.834 -3.249 -7.895 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.346 -3.568 -8.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 4.482 -3.705 -10.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.225 -5.225 -10.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 3.759 -4.916 -9.276 1.00 0.00 H new ATOM 360 N TYR A 27 5.410 -2.201 -2.620 1.00 0.00 N ATOM 361 CA TYR A 27 4.702 -1.139 -1.950 1.00 0.00 C ATOM 362 C TYR A 27 5.402 -0.853 -0.628 1.00 0.00 C ATOM 363 O TYR A 27 5.914 0.246 -0.415 1.00 0.00 O ATOM 364 CB TYR A 27 3.264 -1.616 -1.686 1.00 0.00 C ATOM 365 CG TYR A 27 2.432 -1.879 -2.934 1.00 0.00 C ATOM 366 CD1 TYR A 27 2.605 -3.079 -3.648 1.00 0.00 C ATOM 367 CD2 TYR A 27 1.542 -0.906 -3.432 1.00 0.00 C ATOM 368 CE1 TYR A 27 1.982 -3.254 -4.896 1.00 0.00 C ATOM 369 CE2 TYR A 27 0.946 -1.065 -4.693 1.00 0.00 C ATOM 370 CZ TYR A 27 1.165 -2.241 -5.425 1.00 0.00 C ATOM 371 OH TYR A 27 0.591 -2.412 -6.649 1.00 0.00 O ATOM 0 H TYR A 27 5.081 -3.132 -2.366 1.00 0.00 H new ATOM 0 HA TYR A 27 4.685 -0.233 -2.556 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.304 -2.531 -1.095 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.755 -0.867 -1.080 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.218 -3.867 -3.236 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.317 -0.032 -2.839 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.132 -4.169 -5.449 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.320 -0.284 -5.098 1.00 0.00 H new ATOM 0 HH TYR A 27 0.055 -1.622 -6.872 1.00 0.00 H new ATOM 381 N CYS A 28 5.386 -1.867 0.239 1.00 0.00 N ATOM 382 CA CYS A 28 5.756 -1.769 1.644 1.00 0.00 C ATOM 383 C CYS A 28 7.221 -1.362 1.765 1.00 0.00 C ATOM 384 O CYS A 28 7.531 -0.251 2.188 1.00 0.00 O ATOM 385 CB CYS A 28 5.458 -3.104 2.350 1.00 0.00 C ATOM 386 SG CYS A 28 4.831 -2.912 4.031 1.00 0.00 S ATOM 0 H CYS A 28 5.105 -2.809 -0.031 1.00 0.00 H new ATOM 0 HA CYS A 28 5.164 -0.998 2.137 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.729 -3.661 1.761 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.369 -3.701 2.378 1.00 0.00 H new