USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) 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 X(o=0,f=-0.12) USER MOD Single : A 21 THR OG1 : rot 121:sc= 0.0761 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.038) 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 4.540 -10.475 10.364 1.00 0.00 N ATOM 84 CA LEU A 6 3.214 -11.045 10.090 1.00 0.00 C ATOM 85 C LEU A 6 2.277 -10.004 9.451 1.00 0.00 C ATOM 86 O LEU A 6 1.477 -10.334 8.576 1.00 0.00 O ATOM 87 CB LEU A 6 2.622 -11.594 11.403 1.00 0.00 C ATOM 88 CG LEU A 6 3.439 -12.742 12.030 1.00 0.00 C ATOM 89 CD1 LEU A 6 2.960 -13.000 13.458 1.00 0.00 C ATOM 90 CD2 LEU A 6 3.301 -14.042 11.234 1.00 0.00 C ATOM 0 HA LEU A 6 3.318 -11.859 9.373 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.547 -10.780 12.124 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.608 -11.946 11.213 1.00 0.00 H new ATOM 0 HG LEU A 6 4.485 -12.435 12.021 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.541 -13.812 13.896 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.092 -12.097 14.055 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.905 -13.275 13.444 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.892 -14.824 11.710 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.254 -14.343 11.208 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.659 -13.885 10.216 1.00 0.00 H new ATOM 102 N GLU A 7 2.403 -8.736 9.848 1.00 0.00 N ATOM 103 CA GLU A 7 1.679 -7.588 9.284 1.00 0.00 C ATOM 104 C GLU A 7 2.228 -7.143 7.909 1.00 0.00 C ATOM 105 O GLU A 7 1.689 -6.209 7.318 1.00 0.00 O ATOM 106 CB GLU A 7 1.709 -6.413 10.281 1.00 0.00 C ATOM 107 CG GLU A 7 1.010 -6.688 11.628 1.00 0.00 C ATOM 108 CD GLU A 7 -0.522 -6.863 11.535 1.00 0.00 C ATOM 109 OE1 GLU A 7 -1.161 -6.322 10.601 1.00 0.00 O ATOM 110 OE2 GLU A 7 -1.109 -7.525 12.428 1.00 0.00 O ATOM 0 H GLU A 7 3.037 -8.467 10.601 1.00 0.00 H new ATOM 0 HA GLU A 7 0.650 -7.907 9.117 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.748 -6.146 10.475 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.239 -5.547 9.814 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.439 -7.588 12.068 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.228 -5.866 12.310 1.00 0.00 H new ATOM 117 N LEU A 8 3.265 -7.788 7.352 1.00 0.00 N ATOM 118 CA LEU A 8 3.832 -7.444 6.037 1.00 0.00 C ATOM 119 C LEU A 8 2.769 -7.369 4.931 1.00 0.00 C ATOM 120 O LEU A 8 2.844 -6.489 4.083 1.00 0.00 O ATOM 121 CB LEU A 8 4.937 -8.435 5.619 1.00 0.00 C ATOM 122 CG LEU A 8 6.203 -8.465 6.489 1.00 0.00 C ATOM 123 CD1 LEU A 8 7.224 -9.434 5.893 1.00 0.00 C ATOM 124 CD2 LEU A 8 6.881 -7.098 6.631 1.00 0.00 C ATOM 0 H LEU A 8 3.738 -8.570 7.805 1.00 0.00 H new ATOM 0 HA LEU A 8 4.265 -6.451 6.155 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.508 -9.437 5.607 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.233 -8.203 4.596 1.00 0.00 H new ATOM 0 HG LEU A 8 5.875 -8.783 7.479 1.00 0.00 H new ATOM 0 HD11 LEU A 8 8.118 -9.449 6.516 1.00 0.00 H new ATOM 0 HD12 LEU A 8 6.794 -10.435 5.851 1.00 0.00 H new ATOM 0 HD13 LEU A 8 7.489 -9.110 4.886 1.00 0.00 H new ATOM 0 HD21 LEU A 8 7.767 -7.195 7.258 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.171 -6.732 5.646 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.187 -6.394 7.090 1.00 0.00 H new ATOM 136 N ASP A 9 1.754 -8.238 4.952 1.00 0.00 N ATOM 137 CA ASP A 9 0.616 -8.215 4.020 1.00 0.00 C ATOM 138 C ASP A 9 -0.227 -6.924 4.123 1.00 0.00 C ATOM 139 O ASP A 9 -0.677 -6.392 3.106 1.00 0.00 O ATOM 140 CB ASP A 9 -0.261 -9.453 4.264 1.00 0.00 C ATOM 141 CG ASP A 9 0.369 -10.723 3.667 1.00 0.00 C ATOM 142 OD1 ASP A 9 1.229 -11.352 4.331 1.00 0.00 O ATOM 143 OD2 ASP A 9 0.001 -11.101 2.529 1.00 0.00 O ATOM 0 H ASP A 9 1.697 -8.996 5.632 1.00 0.00 H new ATOM 0 HA ASP A 9 1.020 -8.232 3.008 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.409 -9.589 5.335 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.246 -9.294 3.824 1.00 0.00 H new ATOM 148 N LYS A 10 -0.420 -6.393 5.339 1.00 0.00 N ATOM 149 CA LYS A 10 -1.106 -5.117 5.614 1.00 0.00 C ATOM 150 C LYS A 10 -0.299 -3.951 5.035 1.00 0.00 C ATOM 151 O LYS A 10 -0.850 -3.101 4.332 1.00 0.00 O ATOM 152 CB LYS A 10 -1.365 -5.015 7.135 1.00 0.00 C ATOM 153 CG LYS A 10 -1.948 -3.699 7.676 1.00 0.00 C ATOM 154 CD LYS A 10 -0.893 -2.601 7.929 1.00 0.00 C ATOM 155 CE LYS A 10 -1.357 -1.635 9.030 1.00 0.00 C ATOM 156 NZ LYS A 10 -1.040 -2.149 10.392 1.00 0.00 N ATOM 0 H LYS A 10 -0.093 -6.854 6.188 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.077 -5.072 5.121 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.043 -5.822 7.414 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.421 -5.200 7.649 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.686 -3.323 6.968 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.475 -3.903 8.608 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.053 -3.060 8.218 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.711 -2.048 7.008 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.879 -0.666 8.888 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.432 -1.476 8.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.369 -1.468 11.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.517 -3.062 10.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.012 -2.277 10.484 1.00 0.00 H new ATOM 170 N TRP A 11 1.014 -3.936 5.273 1.00 0.00 N ATOM 171 CA TRP A 11 1.932 -2.929 4.723 1.00 0.00 C ATOM 172 C TRP A 11 2.159 -3.037 3.210 1.00 0.00 C ATOM 173 O TRP A 11 2.369 -2.017 2.553 1.00 0.00 O ATOM 174 CB TRP A 11 3.265 -2.985 5.468 1.00 0.00 C ATOM 175 CG TRP A 11 3.167 -2.574 6.904 1.00 0.00 C ATOM 176 CD1 TRP A 11 3.176 -3.401 7.972 1.00 0.00 C ATOM 177 CD2 TRP A 11 3.014 -1.226 7.437 1.00 0.00 C ATOM 178 NE1 TRP A 11 3.025 -2.660 9.131 1.00 0.00 N ATOM 179 CE2 TRP A 11 2.912 -1.312 8.858 1.00 0.00 C ATOM 180 CE3 TRP A 11 2.948 0.059 6.858 1.00 0.00 C ATOM 181 CZ2 TRP A 11 2.739 -0.178 9.666 1.00 0.00 C ATOM 182 CZ3 TRP A 11 2.795 1.206 7.663 1.00 0.00 C ATOM 183 CH2 TRP A 11 2.680 1.091 9.061 1.00 0.00 C ATOM 0 H TRP A 11 1.478 -4.630 5.860 1.00 0.00 H new ATOM 0 HA TRP A 11 1.450 -1.963 4.875 1.00 0.00 H new ATOM 0 HB2 TRP A 11 3.659 -4.000 5.415 1.00 0.00 H new ATOM 0 HB3 TRP A 11 3.982 -2.338 4.962 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.284 -4.475 7.928 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.000 -3.060 10.069 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.016 0.165 5.785 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 2.652 -0.278 10.738 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.766 2.182 7.203 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.547 1.974 9.668 1.00 0.00 H new ATOM 194 N ALA A 12 2.068 -4.240 2.636 1.00 0.00 N ATOM 195 CA ALA A 12 2.200 -4.478 1.199 1.00 0.00 C ATOM 196 C ALA A 12 1.178 -3.656 0.399 1.00 0.00 C ATOM 197 O ALA A 12 1.530 -3.017 -0.592 1.00 0.00 O ATOM 198 CB ALA A 12 2.084 -5.980 0.898 1.00 0.00 C ATOM 0 H ALA A 12 1.897 -5.092 3.170 1.00 0.00 H new ATOM 0 HA ALA A 12 3.189 -4.145 0.883 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.184 -6.145 -0.175 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.873 -6.518 1.423 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.112 -6.344 1.232 1.00 0.00 H new ATOM 204 N SER A 13 -0.078 -3.620 0.860 1.00 0.00 N ATOM 205 CA SER A 13 -1.131 -2.795 0.257 1.00 0.00 C ATOM 206 C SER A 13 -0.936 -1.291 0.519 1.00 0.00 C ATOM 207 O SER A 13 -1.264 -0.475 -0.343 1.00 0.00 O ATOM 208 CB SER A 13 -2.506 -3.258 0.749 1.00 0.00 C ATOM 209 OG SER A 13 -3.513 -2.811 -0.145 1.00 0.00 O ATOM 0 H SER A 13 -0.393 -4.164 1.664 1.00 0.00 H new ATOM 0 HA SER A 13 -1.067 -2.930 -0.823 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.529 -4.345 0.822 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.695 -2.867 1.749 1.00 0.00 H new ATOM 0 HG SER A 13 -4.390 -3.111 0.173 1.00 0.00 H new ATOM 215 N LEU A 14 -0.348 -0.901 1.663 1.00 0.00 N ATOM 216 CA LEU A 14 -0.070 0.498 2.004 1.00 0.00 C ATOM 217 C LEU A 14 0.904 1.145 1.010 1.00 0.00 C ATOM 218 O LEU A 14 0.567 2.171 0.421 1.00 0.00 O ATOM 219 CB LEU A 14 0.392 0.606 3.472 1.00 0.00 C ATOM 220 CG LEU A 14 0.823 2.039 3.861 1.00 0.00 C ATOM 221 CD1 LEU A 14 0.368 2.379 5.280 1.00 0.00 C ATOM 222 CD2 LEU A 14 2.344 2.227 3.766 1.00 0.00 C ATOM 0 H LEU A 14 -0.050 -1.559 2.383 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.993 1.071 1.916 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.417 0.285 4.127 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.226 -0.077 3.637 1.00 0.00 H new ATOM 0 HG LEU A 14 0.344 2.712 3.150 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.683 3.392 5.530 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.718 2.312 5.340 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.814 1.676 5.983 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.603 3.248 4.048 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.840 1.528 4.439 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.671 2.039 2.743 1.00 0.00 H new ATOM 234 N TRP A 15 2.094 0.573 0.791 1.00 0.00 N ATOM 235 CA TRP A 15 3.023 1.139 -0.195 1.00 0.00 C ATOM 236 C TRP A 15 2.516 0.943 -1.637 1.00 0.00 C ATOM 237 O TRP A 15 2.716 1.812 -2.484 1.00 0.00 O ATOM 238 CB TRP A 15 4.441 0.596 0.001 1.00 0.00 C ATOM 239 CG TRP A 15 4.692 -0.754 -0.579 1.00 0.00 C ATOM 240 CD1 TRP A 15 4.628 -1.928 0.084 1.00 0.00 C ATOM 241 CD2 TRP A 15 4.984 -1.086 -1.967 1.00 0.00 C ATOM 242 NE1 TRP A 15 4.880 -2.964 -0.798 1.00 0.00 N ATOM 243 CE2 TRP A 15 5.061 -2.503 -2.086 1.00 0.00 C ATOM 244 CE3 TRP A 15 5.139 -0.324 -3.145 1.00 0.00 C ATOM 245 CZ2 TRP A 15 5.274 -3.139 -3.317 1.00 0.00 C ATOM 246 CZ3 TRP A 15 5.359 -0.952 -4.386 1.00 0.00 C ATOM 247 CH2 TRP A 15 5.422 -2.355 -4.476 1.00 0.00 C ATOM 0 H TRP A 15 2.431 -0.262 1.270 1.00 0.00 H new ATOM 0 HA TRP A 15 3.067 2.215 -0.026 1.00 0.00 H new ATOM 0 HB2 TRP A 15 5.146 1.300 -0.441 1.00 0.00 H new ATOM 0 HB3 TRP A 15 4.654 0.560 1.069 1.00 0.00 H new ATOM 0 HD1 TRP A 15 4.414 -2.041 1.137 1.00 0.00 H new ATOM 0 HE1 TRP A 15 4.926 -3.947 -0.529 1.00 0.00 H new ATOM 0 HE3 TRP A 15 5.088 0.754 -3.094 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 5.324 -4.216 -3.375 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 5.480 -0.352 -5.276 1.00 0.00 H new ATOM 0 HH2 TRP A 15 5.584 -2.829 -5.433 1.00 0.00 H new ATOM 258 N ASN A 16 1.806 -0.155 -1.926 1.00 0.00 N ATOM 259 CA ASN A 16 1.189 -0.380 -3.239 1.00 0.00 C ATOM 260 C ASN A 16 0.113 0.671 -3.586 1.00 0.00 C ATOM 261 O ASN A 16 -0.057 0.992 -4.763 1.00 0.00 O ATOM 262 CB ASN A 16 0.646 -1.814 -3.304 1.00 0.00 C ATOM 263 CG ASN A 16 -0.008 -2.133 -4.638 1.00 0.00 C ATOM 264 OD1 ASN A 16 0.647 -2.367 -5.644 1.00 0.00 O ATOM 265 ND2 ASN A 16 -1.321 -2.159 -4.691 1.00 0.00 N ATOM 0 H ASN A 16 1.644 -0.909 -1.259 1.00 0.00 H new ATOM 0 HA ASN A 16 1.957 -0.258 -4.003 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.461 -2.515 -3.127 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.080 -1.960 -2.504 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.792 -2.374 -5.570 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.869 -1.964 -3.853 1.00 0.00 H new ATOM 272 N TRP A 17 -0.584 1.257 -2.601 1.00 0.00 N ATOM 273 CA TRP A 17 -1.569 2.318 -2.848 1.00 0.00 C ATOM 274 C TRP A 17 -0.958 3.514 -3.589 1.00 0.00 C ATOM 275 O TRP A 17 -1.592 4.047 -4.492 1.00 0.00 O ATOM 276 CB TRP A 17 -2.289 2.759 -1.567 1.00 0.00 C ATOM 277 CG TRP A 17 -2.756 4.189 -1.555 1.00 0.00 C ATOM 278 CD1 TRP A 17 -3.689 4.745 -2.365 1.00 0.00 C ATOM 279 CD2 TRP A 17 -2.207 5.292 -0.778 1.00 0.00 C ATOM 280 NE1 TRP A 17 -3.810 6.093 -2.077 1.00 0.00 N ATOM 281 CE2 TRP A 17 -2.906 6.487 -1.118 1.00 0.00 C ATOM 282 CE3 TRP A 17 -1.146 5.406 0.143 1.00 0.00 C ATOM 283 CZ2 TRP A 17 -2.596 7.729 -0.543 1.00 0.00 C ATOM 284 CZ3 TRP A 17 -0.840 6.642 0.745 1.00 0.00 C ATOM 285 CH2 TRP A 17 -1.561 7.802 0.405 1.00 0.00 C ATOM 0 H TRP A 17 -0.481 1.010 -1.617 1.00 0.00 H new ATOM 0 HA TRP A 17 -2.324 1.884 -3.503 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -3.151 2.111 -1.412 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -1.619 2.605 -0.721 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -4.252 4.217 -3.120 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -4.485 6.716 -2.520 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -0.560 4.533 0.390 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -3.145 8.616 -0.825 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -0.045 6.700 1.474 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -1.320 8.746 0.871 1.00 0.00 H new ATOM 296 N PHE A 18 0.292 3.889 -3.301 1.00 0.00 N ATOM 297 CA PHE A 18 1.008 4.961 -4.010 1.00 0.00 C ATOM 298 C PHE A 18 1.101 4.723 -5.529 1.00 0.00 C ATOM 299 O PHE A 18 1.299 5.665 -6.298 1.00 0.00 O ATOM 300 CB PHE A 18 2.411 5.129 -3.415 1.00 0.00 C ATOM 301 CG PHE A 18 2.445 5.640 -1.989 1.00 0.00 C ATOM 302 CD1 PHE A 18 2.214 4.744 -0.935 1.00 0.00 C ATOM 303 CD2 PHE A 18 2.739 6.987 -1.710 1.00 0.00 C ATOM 304 CE1 PHE A 18 2.306 5.174 0.400 1.00 0.00 C ATOM 305 CE2 PHE A 18 2.821 7.425 -0.374 1.00 0.00 C ATOM 306 CZ PHE A 18 2.616 6.517 0.680 1.00 0.00 C ATOM 0 H PHE A 18 0.844 3.454 -2.562 1.00 0.00 H new ATOM 0 HA PHE A 18 0.430 5.875 -3.873 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.923 4.167 -3.453 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.976 5.816 -4.045 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.964 3.716 -1.151 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.902 7.684 -2.519 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.139 4.476 1.207 1.00 0.00 H new ATOM 0 HE2 PHE A 18 3.042 8.460 -0.159 1.00 0.00 H new ATOM 0 HZ PHE A 18 2.697 6.851 1.704 1.00 0.00 H new ATOM 316 N ASN A 19 0.987 3.470 -5.977 1.00 0.00 N ATOM 317 CA ASN A 19 0.951 3.107 -7.389 1.00 0.00 C ATOM 318 C ASN A 19 -0.429 3.416 -8.016 1.00 0.00 C ATOM 319 O ASN A 19 -0.501 4.098 -9.040 1.00 0.00 O ATOM 320 CB ASN A 19 1.391 1.640 -7.516 1.00 0.00 C ATOM 321 CG ASN A 19 2.013 1.354 -8.876 1.00 0.00 C ATOM 322 OD1 ASN A 19 2.968 1.994 -9.295 1.00 0.00 O ATOM 323 ND2 ASN A 19 1.521 0.382 -9.610 1.00 0.00 N ATOM 0 H ASN A 19 0.916 2.666 -5.353 1.00 0.00 H new ATOM 0 HA ASN A 19 1.649 3.714 -7.966 1.00 0.00 H new ATOM 0 HB2 ASN A 19 2.110 1.407 -6.731 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.531 0.988 -7.365 1.00 0.00 H new ATOM 0 HD21 ASN A 19 1.935 0.169 -10.517 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.725 -0.159 -9.272 1.00 0.00 H new ATOM 330 N ILE A 20 -1.535 2.963 -7.397 1.00 0.00 N ATOM 331 CA ILE A 20 -2.913 3.228 -7.866 1.00 0.00 C ATOM 332 C ILE A 20 -3.430 4.644 -7.552 1.00 0.00 C ATOM 333 O ILE A 20 -4.277 5.152 -8.280 1.00 0.00 O ATOM 334 CB ILE A 20 -3.902 2.132 -7.413 1.00 0.00 C ATOM 335 CG1 ILE A 20 -5.235 2.195 -8.204 1.00 0.00 C ATOM 336 CG2 ILE A 20 -4.172 2.188 -5.904 1.00 0.00 C ATOM 337 CD1 ILE A 20 -5.609 0.859 -8.855 1.00 0.00 C ATOM 0 H ILE A 20 -1.500 2.397 -6.549 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.853 3.187 -8.954 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.423 1.178 -7.632 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.036 2.502 -7.531 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.157 2.960 -8.977 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.873 1.399 -5.630 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.237 2.047 -5.362 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.598 3.158 -5.646 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.551 0.968 -9.393 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.825 0.561 -9.551 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.718 0.096 -8.084 1.00 0.00 H new ATOM 349 N THR A 21 -2.890 5.344 -6.548 1.00 0.00 N ATOM 350 CA THR A 21 -3.248 6.744 -6.232 1.00 0.00 C ATOM 351 C THR A 21 -3.062 7.662 -7.444 1.00 0.00 C ATOM 352 O THR A 21 -3.802 8.627 -7.629 1.00 0.00 O ATOM 353 CB THR A 21 -2.489 7.268 -5.001 1.00 0.00 C ATOM 354 OG1 THR A 21 -3.243 8.270 -4.356 1.00 0.00 O ATOM 355 CG2 THR A 21 -1.122 7.861 -5.315 1.00 0.00 C ATOM 0 H THR A 21 -2.184 4.956 -5.922 1.00 0.00 H new ATOM 0 HA THR A 21 -4.308 6.752 -5.979 1.00 0.00 H new ATOM 0 HB THR A 21 -2.339 6.393 -4.368 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.426 7.998 -3.432 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.655 8.206 -4.393 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.493 7.100 -5.778 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.238 8.701 -6.000 1.00 0.00 H new ATOM 363 N ASN A 22 -2.109 7.322 -8.320 1.00 0.00 N ATOM 364 CA ASN A 22 -1.874 8.026 -9.570 1.00 0.00 C ATOM 365 C ASN A 22 -3.019 7.831 -10.578 1.00 0.00 C ATOM 366 O ASN A 22 -3.290 8.761 -11.326 1.00 0.00 O ATOM 367 CB ASN A 22 -0.513 7.601 -10.164 1.00 0.00 C ATOM 368 CG ASN A 22 0.539 8.694 -10.038 1.00 0.00 C ATOM 369 OD1 ASN A 22 0.708 9.323 -9.004 1.00 0.00 O ATOM 370 ND2 ASN A 22 1.289 8.956 -11.086 1.00 0.00 N ATOM 0 H ASN A 22 -1.474 6.538 -8.171 1.00 0.00 H new ATOM 0 HA ASN A 22 -1.844 9.094 -9.353 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -0.162 6.702 -9.657 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -0.642 7.344 -11.215 1.00 0.00 H new ATOM 0 HD21 ASN A 22 2.006 9.680 -11.032 1.00 0.00 H new ATOM 0 HD22 ASN A 22 1.154 8.435 -11.953 1.00 0.00 H new ATOM 377 N TRP A 23 -3.708 6.681 -10.596 1.00 0.00 N ATOM 378 CA TRP A 23 -4.808 6.359 -11.516 1.00 0.00 C ATOM 379 C TRP A 23 -6.040 7.212 -11.233 1.00 0.00 C ATOM 380 O TRP A 23 -6.492 7.952 -12.103 1.00 0.00 O ATOM 381 CB TRP A 23 -5.197 4.878 -11.438 1.00 0.00 C ATOM 382 CG TRP A 23 -4.168 3.896 -11.898 1.00 0.00 C ATOM 383 CD1 TRP A 23 -2.916 3.761 -11.413 1.00 0.00 C ATOM 384 CD2 TRP A 23 -4.307 2.882 -12.933 1.00 0.00 C ATOM 385 NE1 TRP A 23 -2.253 2.765 -12.108 1.00 0.00 N ATOM 386 CE2 TRP A 23 -3.070 2.187 -13.059 1.00 0.00 C ATOM 387 CE3 TRP A 23 -5.368 2.480 -13.766 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -2.886 1.155 -13.993 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -5.203 1.437 -14.698 1.00 0.00 C ATOM 390 CH2 TRP A 23 -3.963 0.780 -14.817 1.00 0.00 C ATOM 0 H TRP A 23 -3.507 5.921 -9.946 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.444 6.577 -12.520 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -5.453 4.646 -10.404 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -6.100 4.730 -12.031 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.496 4.342 -10.605 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.285 2.493 -11.939 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -6.323 2.979 -13.689 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.932 0.656 -14.078 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.031 1.140 -15.324 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.839 -0.012 -15.541 1.00 0.00 H new ATOM 401 N LEU A 24 -6.570 7.119 -10.010 1.00 0.00 N ATOM 402 CA LEU A 24 -7.689 7.940 -9.541 1.00 0.00 C ATOM 403 C LEU A 24 -7.401 9.441 -9.707 1.00 0.00 C ATOM 404 O LEU A 24 -8.200 10.145 -10.321 1.00 0.00 O ATOM 405 CB LEU A 24 -8.126 7.538 -8.121 1.00 0.00 C ATOM 406 CG LEU A 24 -6.992 7.370 -7.087 1.00 0.00 C ATOM 407 CD1 LEU A 24 -7.144 8.337 -5.917 1.00 0.00 C ATOM 408 CD2 LEU A 24 -6.953 5.923 -6.599 1.00 0.00 C ATOM 0 H LEU A 24 -6.229 6.462 -9.308 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.550 7.740 -10.179 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.821 8.291 -7.749 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -8.676 6.599 -8.184 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.047 7.609 -7.574 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.326 8.187 -5.212 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.120 9.362 -6.287 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -8.094 8.154 -5.415 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.152 5.807 -5.869 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.906 5.670 -6.135 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.773 5.259 -7.444 1.00 0.00 H new ATOM 420 N TRP A 25 -6.253 9.941 -9.239 1.00 0.00 N ATOM 421 CA TRP A 25 -5.859 11.340 -9.452 1.00 0.00 C ATOM 422 C TRP A 25 -5.716 11.715 -10.945 1.00 0.00 C ATOM 423 O TRP A 25 -6.081 12.827 -11.328 1.00 0.00 O ATOM 424 CB TRP A 25 -4.570 11.621 -8.677 1.00 0.00 C ATOM 425 CG TRP A 25 -3.871 12.894 -9.031 1.00 0.00 C ATOM 426 CD1 TRP A 25 -4.309 14.151 -8.791 1.00 0.00 C ATOM 427 CD2 TRP A 25 -2.619 13.033 -9.761 1.00 0.00 C ATOM 428 NE1 TRP A 25 -3.408 15.057 -9.323 1.00 0.00 N ATOM 429 CE2 TRP A 25 -2.345 14.421 -9.933 1.00 0.00 C ATOM 430 CE3 TRP A 25 -1.697 12.114 -10.306 1.00 0.00 C ATOM 431 CZ2 TRP A 25 -1.202 14.877 -10.607 1.00 0.00 C ATOM 432 CZ3 TRP A 25 -0.542 12.561 -10.976 1.00 0.00 C ATOM 433 CH2 TRP A 25 -0.293 13.938 -11.126 1.00 0.00 C ATOM 0 H TRP A 25 -5.576 9.395 -8.707 1.00 0.00 H new ATOM 0 HA TRP A 25 -6.661 11.973 -9.074 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -4.803 11.639 -7.612 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -3.881 10.792 -8.839 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -5.218 14.407 -8.267 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -3.516 16.070 -9.271 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -1.880 11.054 -10.208 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -1.023 15.935 -10.726 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.157 11.842 -11.377 1.00 0.00 H new ATOM 0 HH2 TRP A 25 0.596 14.273 -11.640 1.00 0.00 H new ATOM 444 N TYR A 26 -5.234 10.805 -11.801 1.00 0.00 N ATOM 445 CA TYR A 26 -5.149 11.006 -13.254 1.00 0.00 C ATOM 446 C TYR A 26 -6.538 11.235 -13.889 1.00 0.00 C ATOM 447 O TYR A 26 -6.718 12.212 -14.621 1.00 0.00 O ATOM 448 CB TYR A 26 -4.402 9.835 -13.923 1.00 0.00 C ATOM 449 CG TYR A 26 -4.785 9.555 -15.361 1.00 0.00 C ATOM 450 CD1 TYR A 26 -4.265 10.333 -16.412 1.00 0.00 C ATOM 451 CD2 TYR A 26 -5.714 8.534 -15.629 1.00 0.00 C ATOM 452 CE1 TYR A 26 -4.701 10.104 -17.733 1.00 0.00 C ATOM 453 CE2 TYR A 26 -6.144 8.293 -16.947 1.00 0.00 C ATOM 454 CZ TYR A 26 -5.657 9.096 -18.002 1.00 0.00 C ATOM 455 OH TYR A 26 -6.130 8.930 -19.269 1.00 0.00 O ATOM 0 H TYR A 26 -4.887 9.895 -11.499 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.574 11.916 -13.429 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -3.332 10.039 -13.883 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.576 8.933 -13.336 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -3.535 11.102 -16.208 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.099 7.932 -14.819 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.304 10.700 -18.542 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.844 7.497 -17.151 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.778 8.195 -19.283 1.00 0.00 H new ATOM 465 N ILE A 27 -7.519 10.354 -13.628 1.00 0.00 N ATOM 466 CA ILE A 27 -8.874 10.478 -14.203 1.00 0.00 C ATOM 467 C ILE A 27 -9.695 11.638 -13.603 1.00 0.00 C ATOM 468 O ILE A 27 -10.553 12.190 -14.300 1.00 0.00 O ATOM 469 CB ILE A 27 -9.688 9.160 -14.139 1.00 0.00 C ATOM 470 CG1 ILE A 27 -9.839 8.608 -12.709 1.00 0.00 C ATOM 471 CG2 ILE A 27 -9.099 8.087 -15.063 1.00 0.00 C ATOM 472 CD1 ILE A 27 -10.841 7.457 -12.577 1.00 0.00 C ATOM 0 H ILE A 27 -7.400 9.544 -13.020 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.695 10.711 -15.253 1.00 0.00 H new ATOM 0 HB ILE A 27 -10.688 9.416 -14.490 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.864 8.267 -12.360 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -10.148 9.420 -12.050 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -9.696 7.178 -14.991 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -9.109 8.447 -16.092 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -8.073 7.872 -14.764 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -10.884 7.130 -11.538 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -11.828 7.796 -12.892 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -10.525 6.625 -13.206 1.00 0.00 H new ATOM 484 N LYS A 28 -9.446 12.021 -12.341 1.00 0.00 N ATOM 485 CA LYS A 28 -10.092 13.156 -11.646 1.00 0.00 C ATOM 486 C LYS A 28 -9.774 14.519 -12.290 1.00 0.00 C ATOM 487 O LYS A 28 -10.737 15.237 -12.648 1.00 0.00 O ATOM 488 CB LYS A 28 -9.733 13.150 -10.148 1.00 0.00 C ATOM 489 CG LYS A 28 -10.558 12.125 -9.350 1.00 0.00 C ATOM 490 CD LYS A 28 -10.268 12.204 -7.840 1.00 0.00 C ATOM 491 CE LYS A 28 -10.208 10.815 -7.187 1.00 0.00 C ATOM 492 NZ LYS A 28 -10.759 10.821 -5.805 1.00 0.00 N ATOM 493 OXT LYS A 28 -8.584 14.889 -12.410 1.00 0.00 O ATOM 0 H LYS A 28 -8.768 11.536 -11.753 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.168 13.017 -11.750 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.672 12.927 -10.032 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.897 14.145 -9.734 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.620 12.298 -9.525 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.335 11.121 -9.710 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -9.321 12.720 -7.680 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.041 12.799 -7.354 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.766 10.104 -7.796 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.174 10.471 -7.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.699 9.864 -5.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.211 11.479 -5.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.754 11.124 -5.829 1.00 0.00 H new