USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 205 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 10 LYS NZ :NH3+ -156:sc= 1.03 (180deg=0.661) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 ASN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 21 THR OG1 : rot 120:sc= 0.0507 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0.079) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 83 N LEU A 6 4.545 -10.299 10.507 1.00 0.00 N ATOM 84 CA LEU A 6 3.241 -10.918 10.233 1.00 0.00 C ATOM 85 C LEU A 6 2.290 -9.924 9.535 1.00 0.00 C ATOM 86 O LEU A 6 1.533 -10.302 8.641 1.00 0.00 O ATOM 87 CB LEU A 6 2.657 -11.428 11.564 1.00 0.00 C ATOM 88 CG LEU A 6 3.531 -12.503 12.252 1.00 0.00 C ATOM 89 CD1 LEU A 6 3.214 -12.585 13.745 1.00 0.00 C ATOM 90 CD2 LEU A 6 3.324 -13.889 11.638 1.00 0.00 C ATOM 0 HA LEU A 6 3.365 -11.758 9.549 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.532 -10.585 12.243 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.665 -11.841 11.381 1.00 0.00 H new ATOM 0 HG LEU A 6 4.568 -12.201 12.103 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.840 -13.347 14.209 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.411 -11.620 14.212 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.164 -12.846 13.880 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.957 -14.613 12.151 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.279 -14.181 11.744 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.588 -13.862 10.581 1.00 0.00 H new ATOM 102 N GLU A 7 2.359 -8.642 9.906 1.00 0.00 N ATOM 103 CA GLU A 7 1.620 -7.521 9.299 1.00 0.00 C ATOM 104 C GLU A 7 2.199 -7.070 7.938 1.00 0.00 C ATOM 105 O GLU A 7 1.640 -6.166 7.320 1.00 0.00 O ATOM 106 CB GLU A 7 1.594 -6.333 10.282 1.00 0.00 C ATOM 107 CG GLU A 7 0.584 -6.489 11.430 1.00 0.00 C ATOM 108 CD GLU A 7 -0.823 -6.001 11.024 1.00 0.00 C ATOM 109 OE1 GLU A 7 -1.052 -4.764 10.984 1.00 0.00 O ATOM 110 OE2 GLU A 7 -1.707 -6.850 10.756 1.00 0.00 O ATOM 0 H GLU A 7 2.959 -8.339 10.673 1.00 0.00 H new ATOM 0 HA GLU A 7 0.609 -7.876 9.100 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.590 -6.203 10.704 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.361 -5.423 9.729 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.533 -7.536 11.730 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.929 -5.925 12.297 1.00 0.00 H new ATOM 117 N LEU A 8 3.278 -7.676 7.419 1.00 0.00 N ATOM 118 CA LEU A 8 3.870 -7.302 6.122 1.00 0.00 C ATOM 119 C LEU A 8 2.845 -7.297 4.976 1.00 0.00 C ATOM 120 O LEU A 8 2.940 -6.458 4.088 1.00 0.00 O ATOM 121 CB LEU A 8 5.039 -8.231 5.746 1.00 0.00 C ATOM 122 CG LEU A 8 6.250 -8.231 6.692 1.00 0.00 C ATOM 123 CD1 LEU A 8 7.342 -9.154 6.146 1.00 0.00 C ATOM 124 CD2 LEU A 8 6.868 -6.847 6.905 1.00 0.00 C ATOM 0 H LEU A 8 3.766 -8.440 7.886 1.00 0.00 H new ATOM 0 HA LEU A 8 4.238 -6.284 6.253 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.657 -9.250 5.682 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.385 -7.957 4.750 1.00 0.00 H new ATOM 0 HG LEU A 8 5.870 -8.578 7.653 1.00 0.00 H new ATOM 0 HD11 LEU A 8 8.196 -9.147 6.823 1.00 0.00 H new ATOM 0 HD12 LEU A 8 6.953 -10.169 6.063 1.00 0.00 H new ATOM 0 HD13 LEU A 8 7.656 -8.804 5.163 1.00 0.00 H new ATOM 0 HD21 LEU A 8 7.717 -6.928 7.584 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.205 -6.448 5.948 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.122 -6.178 7.335 1.00 0.00 H new ATOM 136 N ASP A 9 1.842 -8.180 5.002 1.00 0.00 N ATOM 137 CA ASP A 9 0.747 -8.212 4.022 1.00 0.00 C ATOM 138 C ASP A 9 -0.156 -6.958 4.086 1.00 0.00 C ATOM 139 O ASP A 9 -0.601 -6.449 3.054 1.00 0.00 O ATOM 140 CB ASP A 9 -0.065 -9.495 4.238 1.00 0.00 C ATOM 141 CG ASP A 9 -0.988 -9.788 3.044 1.00 0.00 C ATOM 142 OD1 ASP A 9 -0.493 -10.312 2.016 1.00 0.00 O ATOM 143 OD2 ASP A 9 -2.209 -9.521 3.137 1.00 0.00 O ATOM 0 H ASP A 9 1.765 -8.905 5.715 1.00 0.00 H new ATOM 0 HA ASP A 9 1.181 -8.207 3.022 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.613 -10.335 4.389 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.662 -9.400 5.145 1.00 0.00 H new ATOM 148 N LYS A 10 -0.396 -6.425 5.294 1.00 0.00 N ATOM 149 CA LYS A 10 -1.139 -5.179 5.552 1.00 0.00 C ATOM 150 C LYS A 10 -0.348 -3.985 5.005 1.00 0.00 C ATOM 151 O LYS A 10 -0.895 -3.160 4.271 1.00 0.00 O ATOM 152 CB LYS A 10 -1.457 -5.092 7.064 1.00 0.00 C ATOM 153 CG LYS A 10 -2.075 -3.787 7.593 1.00 0.00 C ATOM 154 CD LYS A 10 -1.037 -2.686 7.892 1.00 0.00 C ATOM 155 CE LYS A 10 -1.594 -1.664 8.894 1.00 0.00 C ATOM 156 NZ LYS A 10 -1.186 -1.986 10.288 1.00 0.00 N ATOM 0 H LYS A 10 -0.065 -6.866 6.152 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.095 -5.167 5.029 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.136 -5.908 7.311 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.532 -5.270 7.612 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.790 -3.411 6.861 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.635 -4.003 8.503 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.129 -3.136 8.293 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.761 -2.180 6.967 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.241 -0.667 8.632 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.682 -1.644 8.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.865 -1.566 10.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.169 -3.018 10.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.238 -1.599 10.470 1.00 0.00 H new ATOM 170 N TRP A 11 0.951 -3.915 5.311 1.00 0.00 N ATOM 171 CA TRP A 11 1.849 -2.867 4.806 1.00 0.00 C ATOM 172 C TRP A 11 2.137 -2.956 3.301 1.00 0.00 C ATOM 173 O TRP A 11 2.321 -1.925 2.653 1.00 0.00 O ATOM 174 CB TRP A 11 3.155 -2.872 5.599 1.00 0.00 C ATOM 175 CG TRP A 11 2.998 -2.469 7.033 1.00 0.00 C ATOM 176 CD1 TRP A 11 2.981 -3.300 8.099 1.00 0.00 C ATOM 177 CD2 TRP A 11 2.815 -1.125 7.569 1.00 0.00 C ATOM 178 NE1 TRP A 11 2.778 -2.567 9.255 1.00 0.00 N ATOM 179 CE2 TRP A 11 2.658 -1.220 8.984 1.00 0.00 C ATOM 180 CE3 TRP A 11 2.766 0.164 6.998 1.00 0.00 C ATOM 181 CZ2 TRP A 11 2.438 -0.093 9.791 1.00 0.00 C ATOM 182 CZ3 TRP A 11 2.566 1.304 7.803 1.00 0.00 C ATOM 183 CH2 TRP A 11 2.391 1.178 9.193 1.00 0.00 C ATOM 0 H TRP A 11 1.414 -4.589 5.921 1.00 0.00 H new ATOM 0 HA TRP A 11 1.323 -1.923 4.950 1.00 0.00 H new ATOM 0 HB2 TRP A 11 3.589 -3.871 5.558 1.00 0.00 H new ATOM 0 HB3 TRP A 11 3.863 -2.197 5.118 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.107 -4.372 8.055 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.724 -2.972 10.190 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.883 0.279 5.931 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 2.307 -0.201 10.858 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.547 2.283 7.348 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.221 2.056 9.799 1.00 0.00 H new ATOM 194 N ALA A 12 2.123 -4.159 2.723 1.00 0.00 N ATOM 195 CA ALA A 12 2.289 -4.386 1.287 1.00 0.00 C ATOM 196 C ALA A 12 1.242 -3.617 0.464 1.00 0.00 C ATOM 197 O ALA A 12 1.585 -2.992 -0.538 1.00 0.00 O ATOM 198 CB ALA A 12 2.272 -5.892 0.987 1.00 0.00 C ATOM 0 H ALA A 12 1.993 -5.021 3.253 1.00 0.00 H new ATOM 0 HA ALA A 12 3.260 -3.994 0.985 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.396 -6.051 -0.084 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.087 -6.379 1.523 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.321 -6.316 1.309 1.00 0.00 H new ATOM 204 N SER A 13 -0.022 -3.604 0.906 1.00 0.00 N ATOM 205 CA SER A 13 -1.080 -2.816 0.260 1.00 0.00 C ATOM 206 C SER A 13 -0.939 -1.304 0.509 1.00 0.00 C ATOM 207 O SER A 13 -1.262 -0.505 -0.372 1.00 0.00 O ATOM 208 CB SER A 13 -2.461 -3.304 0.711 1.00 0.00 C ATOM 209 OG SER A 13 -3.443 -2.885 -0.224 1.00 0.00 O ATOM 0 H SER A 13 -0.339 -4.136 1.717 1.00 0.00 H new ATOM 0 HA SER A 13 -0.973 -2.969 -0.814 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.464 -4.391 0.795 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.693 -2.908 1.699 1.00 0.00 H new ATOM 0 HG SER A 13 -4.325 -3.199 0.065 1.00 0.00 H new ATOM 215 N LEU A 14 -0.403 -0.886 1.668 1.00 0.00 N ATOM 216 CA LEU A 14 -0.186 0.523 2.011 1.00 0.00 C ATOM 217 C LEU A 14 0.804 1.198 1.056 1.00 0.00 C ATOM 218 O LEU A 14 0.451 2.203 0.442 1.00 0.00 O ATOM 219 CB LEU A 14 0.223 0.637 3.490 1.00 0.00 C ATOM 220 CG LEU A 14 0.643 2.060 3.927 1.00 0.00 C ATOM 221 CD1 LEU A 14 0.215 2.302 5.373 1.00 0.00 C ATOM 222 CD2 LEU A 14 2.159 2.270 3.795 1.00 0.00 C ATOM 0 H LEU A 14 -0.105 -1.530 2.401 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.121 1.069 1.884 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.611 0.310 4.111 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.050 -0.047 3.680 1.00 0.00 H new ATOM 0 HG LEU A 14 0.147 2.772 3.268 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.513 3.305 5.677 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.868 2.205 5.453 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.694 1.569 6.022 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.415 3.281 4.111 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.682 1.550 4.424 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.457 2.128 2.756 1.00 0.00 H new ATOM 234 N TRP A 15 2.026 0.674 0.900 1.00 0.00 N ATOM 235 CA TRP A 15 2.969 1.270 -0.055 1.00 0.00 C ATOM 236 C TRP A 15 2.510 1.069 -1.514 1.00 0.00 C ATOM 237 O TRP A 15 2.712 1.948 -2.350 1.00 0.00 O ATOM 238 CB TRP A 15 4.394 0.766 0.182 1.00 0.00 C ATOM 239 CG TRP A 15 4.699 -0.573 -0.402 1.00 0.00 C ATOM 240 CD1 TRP A 15 4.647 -1.753 0.249 1.00 0.00 C ATOM 241 CD2 TRP A 15 5.038 -0.882 -1.785 1.00 0.00 C ATOM 242 NE1 TRP A 15 4.951 -2.774 -0.636 1.00 0.00 N ATOM 243 CE2 TRP A 15 5.155 -2.295 -1.914 1.00 0.00 C ATOM 244 CE3 TRP A 15 5.207 -0.105 -2.951 1.00 0.00 C ATOM 245 CZ2 TRP A 15 5.416 -2.913 -3.146 1.00 0.00 C ATOM 246 CZ3 TRP A 15 5.473 -0.712 -4.192 1.00 0.00 C ATOM 247 CH2 TRP A 15 5.575 -2.113 -4.292 1.00 0.00 C ATOM 0 H TRP A 15 2.378 -0.138 1.407 1.00 0.00 H new ATOM 0 HA TRP A 15 2.979 2.346 0.120 1.00 0.00 H new ATOM 0 HB2 TRP A 15 5.093 1.493 -0.232 1.00 0.00 H new ATOM 0 HB3 TRP A 15 4.574 0.726 1.256 1.00 0.00 H new ATOM 0 HD1 TRP A 15 4.407 -1.881 1.294 1.00 0.00 H new ATOM 0 HE1 TRP A 15 5.016 -3.758 -0.375 1.00 0.00 H new ATOM 0 HE3 TRP A 15 5.131 0.971 -2.890 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 5.494 -3.988 -3.214 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 5.600 -0.100 -5.073 1.00 0.00 H new ATOM 0 HH2 TRP A 15 5.775 -2.573 -5.248 1.00 0.00 H new ATOM 258 N ASN A 16 1.838 -0.047 -1.828 1.00 0.00 N ATOM 259 CA ASN A 16 1.268 -0.284 -3.159 1.00 0.00 C ATOM 260 C ASN A 16 0.164 0.730 -3.534 1.00 0.00 C ATOM 261 O ASN A 16 0.030 1.063 -4.711 1.00 0.00 O ATOM 262 CB ASN A 16 0.763 -1.731 -3.245 1.00 0.00 C ATOM 263 CG ASN A 16 0.154 -2.059 -4.599 1.00 0.00 C ATOM 264 OD1 ASN A 16 0.847 -2.338 -5.569 1.00 0.00 O ATOM 265 ND2 ASN A 16 -1.156 -2.045 -4.710 1.00 0.00 N ATOM 0 H ASN A 16 1.675 -0.808 -1.168 1.00 0.00 H new ATOM 0 HA ASN A 16 2.059 -0.133 -3.894 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.590 -2.413 -3.048 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.019 -1.899 -2.466 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.594 -2.267 -5.604 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.734 -1.813 -3.902 1.00 0.00 H new ATOM 272 N TRP A 17 -0.591 1.274 -2.569 1.00 0.00 N ATOM 273 CA TRP A 17 -1.587 2.322 -2.837 1.00 0.00 C ATOM 274 C TRP A 17 -0.985 3.544 -3.543 1.00 0.00 C ATOM 275 O TRP A 17 -1.610 4.076 -4.454 1.00 0.00 O ATOM 276 CB TRP A 17 -2.366 2.727 -1.578 1.00 0.00 C ATOM 277 CG TRP A 17 -2.874 4.142 -1.566 1.00 0.00 C ATOM 278 CD1 TRP A 17 -3.793 4.682 -2.402 1.00 0.00 C ATOM 279 CD2 TRP A 17 -2.381 5.252 -0.760 1.00 0.00 C ATOM 280 NE1 TRP A 17 -3.962 6.022 -2.107 1.00 0.00 N ATOM 281 CE2 TRP A 17 -3.101 6.431 -1.113 1.00 0.00 C ATOM 282 CE3 TRP A 17 -1.355 5.385 0.195 1.00 0.00 C ATOM 283 CZ2 TRP A 17 -2.844 7.675 -0.517 1.00 0.00 C ATOM 284 CZ3 TRP A 17 -1.104 6.623 0.820 1.00 0.00 C ATOM 285 CH2 TRP A 17 -1.845 7.765 0.467 1.00 0.00 C ATOM 0 H TRP A 17 -0.530 1.003 -1.588 1.00 0.00 H new ATOM 0 HA TRP A 17 -2.304 1.879 -3.528 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -3.214 2.053 -1.463 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -1.723 2.582 -0.710 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -4.315 4.147 -3.181 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -4.639 6.631 -2.567 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -0.752 4.527 0.452 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -3.405 8.550 -0.810 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -0.336 6.695 1.576 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -1.647 8.710 0.951 1.00 0.00 H new ATOM 296 N PHE A 18 0.245 3.949 -3.218 1.00 0.00 N ATOM 297 CA PHE A 18 0.946 5.054 -3.894 1.00 0.00 C ATOM 298 C PHE A 18 1.091 4.835 -5.413 1.00 0.00 C ATOM 299 O PHE A 18 1.289 5.789 -6.165 1.00 0.00 O ATOM 300 CB PHE A 18 2.321 5.262 -3.254 1.00 0.00 C ATOM 301 CG PHE A 18 2.293 5.758 -1.823 1.00 0.00 C ATOM 302 CD1 PHE A 18 2.057 4.845 -0.783 1.00 0.00 C ATOM 303 CD2 PHE A 18 2.533 7.111 -1.520 1.00 0.00 C ATOM 304 CE1 PHE A 18 2.093 5.263 0.557 1.00 0.00 C ATOM 305 CE2 PHE A 18 2.560 7.537 -0.179 1.00 0.00 C ATOM 306 CZ PHE A 18 2.352 6.611 0.860 1.00 0.00 C ATOM 0 H PHE A 18 0.791 3.518 -2.472 1.00 0.00 H new ATOM 0 HA PHE A 18 0.336 5.948 -3.766 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.866 4.318 -3.285 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.882 5.974 -3.859 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.846 3.812 -1.016 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.696 7.822 -2.316 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.922 4.552 1.352 1.00 0.00 H new ATOM 0 HE2 PHE A 18 2.741 8.576 0.053 1.00 0.00 H new ATOM 0 HZ PHE A 18 2.391 6.936 1.889 1.00 0.00 H new ATOM 316 N ASN A 19 1.025 3.584 -5.875 1.00 0.00 N ATOM 317 CA ASN A 19 1.040 3.234 -7.292 1.00 0.00 C ATOM 318 C ASN A 19 -0.335 3.516 -7.950 1.00 0.00 C ATOM 319 O ASN A 19 -0.409 4.235 -8.947 1.00 0.00 O ATOM 320 CB ASN A 19 1.502 1.769 -7.407 1.00 0.00 C ATOM 321 CG ASN A 19 2.164 1.462 -8.743 1.00 0.00 C ATOM 322 OD1 ASN A 19 1.830 2.006 -9.787 1.00 0.00 O ATOM 323 ND2 ASN A 19 3.139 0.581 -8.758 1.00 0.00 N ATOM 0 H ASN A 19 0.958 2.773 -5.261 1.00 0.00 H new ATOM 0 HA ASN A 19 1.742 3.856 -7.847 1.00 0.00 H new ATOM 0 HB2 ASN A 19 2.202 1.549 -6.601 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.644 1.111 -7.272 1.00 0.00 H new ATOM 0 HD21 ASN A 19 3.610 0.356 -9.634 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.425 0.122 -7.893 1.00 0.00 H new ATOM 330 N ILE A 20 -1.440 3.026 -7.361 1.00 0.00 N ATOM 331 CA ILE A 20 -2.812 3.245 -7.869 1.00 0.00 C ATOM 332 C ILE A 20 -3.381 4.642 -7.561 1.00 0.00 C ATOM 333 O ILE A 20 -4.225 5.128 -8.309 1.00 0.00 O ATOM 334 CB ILE A 20 -3.773 2.110 -7.449 1.00 0.00 C ATOM 335 CG1 ILE A 20 -5.084 2.128 -8.278 1.00 0.00 C ATOM 336 CG2 ILE A 20 -4.093 2.153 -5.949 1.00 0.00 C ATOM 337 CD1 ILE A 20 -5.380 0.790 -8.965 1.00 0.00 C ATOM 0 H ILE A 20 -1.409 2.462 -6.512 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.727 3.212 -8.955 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.252 1.175 -7.656 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -5.917 2.386 -7.624 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.018 2.911 -9.034 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.771 1.338 -5.698 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.171 2.047 -5.377 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.564 3.105 -5.705 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.310 0.868 -9.529 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.564 0.541 -9.644 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.477 0.008 -8.212 1.00 0.00 H new ATOM 349 N THR A 21 -2.889 5.356 -6.542 1.00 0.00 N ATOM 350 CA THR A 21 -3.296 6.745 -6.235 1.00 0.00 C ATOM 351 C THR A 21 -3.103 7.672 -7.440 1.00 0.00 C ATOM 352 O THR A 21 -3.865 8.617 -7.640 1.00 0.00 O ATOM 353 CB THR A 21 -2.588 7.285 -4.980 1.00 0.00 C ATOM 354 OG1 THR A 21 -3.384 8.269 -4.360 1.00 0.00 O ATOM 355 CG2 THR A 21 -1.226 7.908 -5.256 1.00 0.00 C ATOM 0 H THR A 21 -2.190 4.988 -5.897 1.00 0.00 H new ATOM 0 HA THR A 21 -4.363 6.724 -6.014 1.00 0.00 H new ATOM 0 HB THR A 21 -2.438 6.416 -4.340 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.595 7.990 -3.445 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.793 8.264 -4.321 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.568 7.161 -5.700 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.342 8.745 -5.945 1.00 0.00 H new ATOM 363 N ASN A 22 -2.115 7.362 -8.291 1.00 0.00 N ATOM 364 CA ASN A 22 -1.865 8.073 -9.534 1.00 0.00 C ATOM 365 C ASN A 22 -3.016 7.874 -10.537 1.00 0.00 C ATOM 366 O ASN A 22 -3.384 8.829 -11.205 1.00 0.00 O ATOM 367 CB ASN A 22 -0.513 7.613 -10.106 1.00 0.00 C ATOM 368 CG ASN A 22 -0.171 8.293 -11.424 1.00 0.00 C ATOM 369 OD1 ASN A 22 -0.246 9.502 -11.572 1.00 0.00 O ATOM 370 ND2 ASN A 22 0.236 7.546 -12.425 1.00 0.00 N ATOM 0 H ASN A 22 -1.462 6.597 -8.124 1.00 0.00 H new ATOM 0 HA ASN A 22 -1.817 9.144 -9.338 1.00 0.00 H new ATOM 0 HB2 ASN A 22 0.273 7.820 -9.380 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -0.534 6.533 -10.254 1.00 0.00 H new ATOM 0 HD21 ASN A 22 0.486 7.978 -13.315 1.00 0.00 H new ATOM 0 HD22 ASN A 22 0.302 6.534 -12.312 1.00 0.00 H new ATOM 377 N TRP A 23 -3.614 6.676 -10.625 1.00 0.00 N ATOM 378 CA TRP A 23 -4.693 6.320 -11.558 1.00 0.00 C ATOM 379 C TRP A 23 -5.954 7.137 -11.303 1.00 0.00 C ATOM 380 O TRP A 23 -6.404 7.871 -12.181 1.00 0.00 O ATOM 381 CB TRP A 23 -5.032 4.826 -11.481 1.00 0.00 C ATOM 382 CG TRP A 23 -3.962 3.884 -11.932 1.00 0.00 C ATOM 383 CD1 TRP A 23 -2.718 3.787 -11.416 1.00 0.00 C ATOM 384 CD2 TRP A 23 -4.038 2.882 -12.984 1.00 0.00 C ATOM 385 NE1 TRP A 23 -2.004 2.822 -12.104 1.00 0.00 N ATOM 386 CE2 TRP A 23 -2.775 2.230 -13.085 1.00 0.00 C ATOM 387 CE3 TRP A 23 -5.061 2.458 -13.855 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -2.532 1.216 -14.025 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -4.835 1.432 -14.794 1.00 0.00 C ATOM 390 CH2 TRP A 23 -3.572 0.816 -14.883 1.00 0.00 C ATOM 0 H TRP A 23 -3.348 5.897 -10.023 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.324 6.550 -12.558 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -5.288 4.585 -10.449 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.924 4.645 -12.081 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.338 4.373 -10.592 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.032 2.579 -11.911 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -6.033 2.926 -13.802 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.560 0.750 -14.088 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -5.634 1.117 -15.448 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.402 0.036 -15.610 1.00 0.00 H new ATOM 401 N LEU A 24 -6.514 7.022 -10.094 1.00 0.00 N ATOM 402 CA LEU A 24 -7.675 7.802 -9.658 1.00 0.00 C ATOM 403 C LEU A 24 -7.442 9.315 -9.804 1.00 0.00 C ATOM 404 O LEU A 24 -8.247 9.985 -10.445 1.00 0.00 O ATOM 405 CB LEU A 24 -8.142 7.387 -8.253 1.00 0.00 C ATOM 406 CG LEU A 24 -7.036 7.250 -7.187 1.00 0.00 C ATOM 407 CD1 LEU A 24 -7.263 8.205 -6.017 1.00 0.00 C ATOM 408 CD2 LEU A 24 -6.964 5.802 -6.706 1.00 0.00 C ATOM 0 H LEU A 24 -6.169 6.377 -9.383 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.501 7.568 -10.330 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.869 8.120 -7.902 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -8.663 6.433 -8.332 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.083 7.522 -7.641 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.464 8.081 -5.286 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.265 9.232 -6.381 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -8.222 7.985 -5.548 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.182 5.707 -5.953 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.922 5.515 -6.273 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.737 5.149 -7.549 1.00 0.00 H new ATOM 420 N TRP A 25 -6.333 9.861 -9.295 1.00 0.00 N ATOM 421 CA TRP A 25 -5.992 11.278 -9.488 1.00 0.00 C ATOM 422 C TRP A 25 -5.843 11.680 -10.973 1.00 0.00 C ATOM 423 O TRP A 25 -6.267 12.772 -11.354 1.00 0.00 O ATOM 424 CB TRP A 25 -4.725 11.596 -8.690 1.00 0.00 C ATOM 425 CG TRP A 25 -4.077 12.904 -9.007 1.00 0.00 C ATOM 426 CD1 TRP A 25 -4.585 14.137 -8.774 1.00 0.00 C ATOM 427 CD2 TRP A 25 -2.801 13.111 -9.675 1.00 0.00 C ATOM 428 NE1 TRP A 25 -3.704 15.092 -9.254 1.00 0.00 N ATOM 429 CE2 TRP A 25 -2.584 14.513 -9.817 1.00 0.00 C ATOM 430 CE3 TRP A 25 -1.814 12.244 -10.184 1.00 0.00 C ATOM 431 CZ2 TRP A 25 -1.431 15.032 -10.426 1.00 0.00 C ATOM 432 CZ3 TRP A 25 -0.646 12.754 -10.786 1.00 0.00 C ATOM 433 CH2 TRP A 25 -0.453 14.142 -10.908 1.00 0.00 C ATOM 0 H TRP A 25 -5.651 9.341 -8.743 1.00 0.00 H new ATOM 0 HA TRP A 25 -6.825 11.875 -9.117 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -4.972 11.580 -7.628 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -4.000 10.800 -8.860 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -5.528 14.343 -8.290 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -3.863 16.098 -9.198 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -1.954 11.176 -10.112 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -1.296 16.099 -10.523 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.107 12.074 -11.156 1.00 0.00 H new ATOM 0 HH2 TRP A 25 0.445 14.524 -11.371 1.00 0.00 H new ATOM 444 N TYR A 26 -5.295 10.806 -11.827 1.00 0.00 N ATOM 445 CA TYR A 26 -5.166 11.017 -13.273 1.00 0.00 C ATOM 446 C TYR A 26 -6.534 11.186 -13.966 1.00 0.00 C ATOM 447 O TYR A 26 -6.713 12.135 -14.735 1.00 0.00 O ATOM 448 CB TYR A 26 -4.349 9.878 -13.913 1.00 0.00 C ATOM 449 CG TYR A 26 -4.673 9.564 -15.361 1.00 0.00 C ATOM 450 CD1 TYR A 26 -4.164 10.360 -16.404 1.00 0.00 C ATOM 451 CD2 TYR A 26 -5.521 8.477 -15.651 1.00 0.00 C ATOM 452 CE1 TYR A 26 -4.498 10.059 -17.740 1.00 0.00 C ATOM 453 CE2 TYR A 26 -5.845 8.164 -16.983 1.00 0.00 C ATOM 454 CZ TYR A 26 -5.331 8.957 -18.034 1.00 0.00 C ATOM 455 OH TYR A 26 -5.643 8.672 -19.330 1.00 0.00 O ATOM 0 H TYR A 26 -4.919 9.908 -11.522 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.628 11.953 -13.420 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -3.291 10.132 -13.844 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.498 8.974 -13.323 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -3.520 11.198 -16.182 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.924 7.881 -14.846 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.116 10.673 -18.542 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.484 7.321 -17.202 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.224 7.883 -19.361 1.00 0.00 H new ATOM 465 N ILE A 27 -7.496 10.280 -13.720 1.00 0.00 N ATOM 466 CA ILE A 27 -8.842 10.354 -14.326 1.00 0.00 C ATOM 467 C ILE A 27 -9.737 11.454 -13.715 1.00 0.00 C ATOM 468 O ILE A 27 -10.650 11.942 -14.390 1.00 0.00 O ATOM 469 CB ILE A 27 -9.582 8.994 -14.310 1.00 0.00 C ATOM 470 CG1 ILE A 27 -9.745 8.403 -12.895 1.00 0.00 C ATOM 471 CG2 ILE A 27 -8.910 7.977 -15.242 1.00 0.00 C ATOM 472 CD1 ILE A 27 -10.722 7.228 -12.811 1.00 0.00 C ATOM 0 H ILE A 27 -7.367 9.480 -13.100 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.655 10.629 -15.364 1.00 0.00 H new ATOM 0 HB ILE A 27 -10.586 9.202 -14.681 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.769 8.075 -12.536 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -10.084 9.191 -12.222 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -9.456 7.034 -15.206 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -8.915 8.360 -16.262 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.881 7.813 -14.921 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -10.777 6.873 -11.782 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -11.710 7.553 -13.136 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -10.376 6.420 -13.455 1.00 0.00 H new ATOM 484 N LYS A 28 -9.489 11.849 -12.458 1.00 0.00 N ATOM 485 CA LYS A 28 -10.132 12.977 -11.749 1.00 0.00 C ATOM 486 C LYS A 28 -9.751 14.369 -12.302 1.00 0.00 C ATOM 487 O LYS A 28 -10.390 15.360 -11.879 1.00 0.00 O ATOM 488 CB LYS A 28 -9.822 12.871 -10.241 1.00 0.00 C ATOM 489 CG LYS A 28 -10.667 11.796 -9.534 1.00 0.00 C ATOM 490 CD LYS A 28 -10.253 11.666 -8.060 1.00 0.00 C ATOM 491 CE LYS A 28 -10.955 10.477 -7.392 1.00 0.00 C ATOM 492 NZ LYS A 28 -10.785 10.497 -5.913 1.00 0.00 N ATOM 493 OXT LYS A 28 -8.848 14.488 -13.162 1.00 0.00 O ATOM 0 H LYS A 28 -8.802 11.371 -11.875 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.205 12.892 -11.920 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.765 12.642 -10.107 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -10.001 13.837 -9.769 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.724 12.055 -9.599 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.542 10.838 -10.038 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -9.173 11.539 -7.992 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.500 12.584 -7.527 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.017 10.497 -7.637 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.554 9.546 -7.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.273 9.678 -5.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.773 10.452 -5.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.191 11.374 -5.529 1.00 0.00 H new