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=-0.0063) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.34) 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 4.432 -10.423 10.465 1.00 0.00 N ATOM 84 CA LEU A 6 3.130 -11.037 10.164 1.00 0.00 C ATOM 85 C LEU A 6 2.187 -10.028 9.483 1.00 0.00 C ATOM 86 O LEU A 6 1.417 -10.387 8.592 1.00 0.00 O ATOM 87 CB LEU A 6 2.518 -11.568 11.474 1.00 0.00 C ATOM 88 CG LEU A 6 3.398 -12.626 12.183 1.00 0.00 C ATOM 89 CD1 LEU A 6 3.310 -12.480 13.700 1.00 0.00 C ATOM 90 CD2 LEU A 6 2.986 -14.049 11.806 1.00 0.00 C ATOM 0 HA LEU A 6 3.271 -11.864 9.468 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.351 -10.732 12.153 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.542 -12.004 11.259 1.00 0.00 H new ATOM 0 HG LEU A 6 4.422 -12.452 11.852 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.937 -13.235 14.175 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.654 -11.487 13.991 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.276 -12.614 14.019 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.627 -14.763 12.324 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.949 -14.216 12.096 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.088 -14.184 10.729 1.00 0.00 H new ATOM 102 N GLU A 7 2.277 -8.751 9.865 1.00 0.00 N ATOM 103 CA GLU A 7 1.546 -7.624 9.271 1.00 0.00 C ATOM 104 C GLU A 7 2.135 -7.147 7.922 1.00 0.00 C ATOM 105 O GLU A 7 1.591 -6.219 7.325 1.00 0.00 O ATOM 106 CB GLU A 7 1.487 -6.452 10.273 1.00 0.00 C ATOM 107 CG GLU A 7 0.776 -6.771 11.603 1.00 0.00 C ATOM 108 CD GLU A 7 -0.739 -7.061 11.484 1.00 0.00 C ATOM 109 OE1 GLU A 7 -1.369 -6.750 10.445 1.00 0.00 O ATOM 110 OE2 GLU A 7 -1.323 -7.589 12.462 1.00 0.00 O ATOM 0 H GLU A 7 2.887 -8.460 10.629 1.00 0.00 H new ATOM 0 HA GLU A 7 0.540 -7.984 9.053 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.505 -6.127 10.490 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.979 -5.612 9.798 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.261 -7.635 12.058 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.917 -5.931 12.283 1.00 0.00 H new ATOM 117 N LEU A 8 3.205 -7.760 7.393 1.00 0.00 N ATOM 118 CA LEU A 8 3.806 -7.380 6.103 1.00 0.00 C ATOM 119 C LEU A 8 2.774 -7.339 4.965 1.00 0.00 C ATOM 120 O LEU A 8 2.853 -6.456 4.120 1.00 0.00 O ATOM 121 CB LEU A 8 4.959 -8.327 5.710 1.00 0.00 C ATOM 122 CG LEU A 8 6.167 -8.375 6.661 1.00 0.00 C ATOM 123 CD1 LEU A 8 7.253 -9.306 6.112 1.00 0.00 C ATOM 124 CD2 LEU A 8 6.804 -7.004 6.914 1.00 0.00 C ATOM 0 H LEU A 8 3.681 -8.538 7.850 1.00 0.00 H new ATOM 0 HA LEU A 8 4.201 -6.374 6.245 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.556 -9.336 5.621 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.315 -8.038 4.721 1.00 0.00 H new ATOM 0 HG LEU A 8 5.772 -8.746 7.607 1.00 0.00 H new ATOM 0 HD11 LEU A 8 8.098 -9.325 6.800 1.00 0.00 H new ATOM 0 HD12 LEU A 8 6.849 -10.313 6.005 1.00 0.00 H new ATOM 0 HD13 LEU A 8 7.585 -8.943 5.139 1.00 0.00 H new ATOM 0 HD21 LEU A 8 7.649 -7.115 7.593 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.150 -6.584 5.970 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.066 -6.337 7.359 1.00 0.00 H new ATOM 136 N ASP A 9 1.781 -8.234 4.956 1.00 0.00 N ATOM 137 CA ASP A 9 0.672 -8.220 3.992 1.00 0.00 C ATOM 138 C ASP A 9 -0.209 -6.960 4.097 1.00 0.00 C ATOM 139 O ASP A 9 -0.645 -6.421 3.076 1.00 0.00 O ATOM 140 CB ASP A 9 -0.177 -9.495 4.161 1.00 0.00 C ATOM 141 CG ASP A 9 0.338 -10.635 3.270 1.00 0.00 C ATOM 142 OD1 ASP A 9 0.019 -10.642 2.057 1.00 0.00 O ATOM 143 OD2 ASP A 9 1.056 -11.532 3.775 1.00 0.00 O ATOM 0 H ASP A 9 1.723 -9.000 5.627 1.00 0.00 H new ATOM 0 HA ASP A 9 1.112 -8.197 2.995 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.159 -9.810 5.204 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.216 -9.278 3.912 1.00 0.00 H new ATOM 148 N LYS A 10 -0.452 -6.455 5.317 1.00 0.00 N ATOM 149 CA LYS A 10 -1.176 -5.197 5.573 1.00 0.00 C ATOM 150 C LYS A 10 -0.385 -4.014 5.014 1.00 0.00 C ATOM 151 O LYS A 10 -0.945 -3.153 4.333 1.00 0.00 O ATOM 152 CB LYS A 10 -1.506 -5.081 7.083 1.00 0.00 C ATOM 153 CG LYS A 10 -2.125 -3.737 7.511 1.00 0.00 C ATOM 154 CD LYS A 10 -1.066 -2.710 7.966 1.00 0.00 C ATOM 155 CE LYS A 10 -1.552 -1.264 7.795 1.00 0.00 C ATOM 156 NZ LYS A 10 -1.951 -0.640 9.083 1.00 0.00 N ATOM 0 H LYS A 10 -0.145 -6.919 6.172 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.132 -5.191 5.050 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.193 -5.883 7.352 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.591 -5.241 7.653 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.693 -3.322 6.678 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.831 -3.909 8.324 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.817 -2.887 9.012 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.151 -2.855 7.391 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.761 -0.670 7.337 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.399 -1.248 7.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.271 0.335 8.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.725 -1.189 9.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.137 -0.629 9.730 1.00 0.00 H new ATOM 170 N TRP A 11 0.928 -3.977 5.262 1.00 0.00 N ATOM 171 CA TRP A 11 1.822 -2.917 4.770 1.00 0.00 C ATOM 172 C TRP A 11 2.114 -2.998 3.268 1.00 0.00 C ATOM 173 O TRP A 11 2.297 -1.963 2.627 1.00 0.00 O ATOM 174 CB TRP A 11 3.126 -2.919 5.571 1.00 0.00 C ATOM 175 CG TRP A 11 2.954 -2.523 7.004 1.00 0.00 C ATOM 176 CD1 TRP A 11 2.931 -3.359 8.064 1.00 0.00 C ATOM 177 CD2 TRP A 11 2.758 -1.183 7.546 1.00 0.00 C ATOM 178 NE1 TRP A 11 2.695 -2.637 9.220 1.00 0.00 N ATOM 179 CE2 TRP A 11 2.580 -1.288 8.958 1.00 0.00 C ATOM 180 CE3 TRP A 11 2.715 0.110 6.984 1.00 0.00 C ATOM 181 CZ2 TRP A 11 2.348 -0.167 9.770 1.00 0.00 C ATOM 182 CZ3 TRP A 11 2.507 1.245 7.793 1.00 0.00 C ATOM 183 CH2 TRP A 11 2.312 1.109 9.180 1.00 0.00 C ATOM 0 H TRP A 11 1.407 -4.688 5.815 1.00 0.00 H new ATOM 0 HA TRP A 11 1.293 -1.976 4.919 1.00 0.00 H new ATOM 0 HB2 TRP A 11 3.566 -3.915 5.529 1.00 0.00 H new ATOM 0 HB3 TRP A 11 3.833 -2.238 5.098 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.075 -4.428 8.017 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.616 -3.050 10.149 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.843 0.232 5.919 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 2.199 -0.283 10.833 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.497 2.228 7.345 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.135 1.983 9.790 1.00 0.00 H new ATOM 194 N ALA A 12 2.101 -4.199 2.686 1.00 0.00 N ATOM 195 CA ALA A 12 2.291 -4.428 1.254 1.00 0.00 C ATOM 196 C ALA A 12 1.263 -3.651 0.420 1.00 0.00 C ATOM 197 O ALA A 12 1.620 -3.030 -0.579 1.00 0.00 O ATOM 198 CB ALA A 12 2.251 -5.932 0.954 1.00 0.00 C ATOM 0 H ALA A 12 1.954 -5.061 3.212 1.00 0.00 H new ATOM 0 HA ALA A 12 3.273 -4.050 0.968 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.393 -6.094 -0.114 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.045 -6.434 1.506 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.286 -6.338 1.257 1.00 0.00 H new ATOM 204 N SER A 13 -0.001 -3.629 0.855 1.00 0.00 N ATOM 205 CA SER A 13 -1.064 -2.852 0.207 1.00 0.00 C ATOM 206 C SER A 13 -0.958 -1.340 0.481 1.00 0.00 C ATOM 207 O SER A 13 -1.316 -0.536 -0.381 1.00 0.00 O ATOM 208 CB SER A 13 -2.429 -3.378 0.670 1.00 0.00 C ATOM 209 OG SER A 13 -3.418 -3.169 -0.326 1.00 0.00 O ATOM 0 H SER A 13 -0.318 -4.153 1.671 1.00 0.00 H new ATOM 0 HA SER A 13 -0.951 -2.980 -0.870 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.355 -4.442 0.897 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.723 -2.875 1.591 1.00 0.00 H new ATOM 0 HG SER A 13 -4.279 -3.513 -0.009 1.00 0.00 H new ATOM 215 N LEU A 14 -0.422 -0.925 1.640 1.00 0.00 N ATOM 216 CA LEU A 14 -0.213 0.484 1.997 1.00 0.00 C ATOM 217 C LEU A 14 0.776 1.170 1.049 1.00 0.00 C ATOM 218 O LEU A 14 0.422 2.178 0.442 1.00 0.00 O ATOM 219 CB LEU A 14 0.195 0.596 3.478 1.00 0.00 C ATOM 220 CG LEU A 14 0.638 2.012 3.917 1.00 0.00 C ATOM 221 CD1 LEU A 14 0.204 2.261 5.362 1.00 0.00 C ATOM 222 CD2 LEU A 14 2.159 2.201 3.793 1.00 0.00 C ATOM 0 H LEU A 14 -0.117 -1.572 2.367 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.153 1.022 1.875 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.646 0.284 4.098 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.010 -0.102 3.671 1.00 0.00 H new ATOM 0 HG LEU A 14 0.159 2.732 3.253 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.517 3.259 5.669 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.881 2.183 5.435 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.666 1.519 6.014 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.428 3.208 4.111 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.669 1.473 4.424 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.460 2.056 2.756 1.00 0.00 H new ATOM 234 N TRP A 15 2.001 0.654 0.893 1.00 0.00 N ATOM 235 CA TRP A 15 2.944 1.261 -0.054 1.00 0.00 C ATOM 236 C TRP A 15 2.491 1.060 -1.516 1.00 0.00 C ATOM 237 O TRP A 15 2.699 1.938 -2.353 1.00 0.00 O ATOM 238 CB TRP A 15 4.371 0.759 0.185 1.00 0.00 C ATOM 239 CG TRP A 15 4.676 -0.579 -0.400 1.00 0.00 C ATOM 240 CD1 TRP A 15 4.623 -1.760 0.249 1.00 0.00 C ATOM 241 CD2 TRP A 15 5.015 -0.887 -1.783 1.00 0.00 C ATOM 242 NE1 TRP A 15 4.921 -2.780 -0.638 1.00 0.00 N ATOM 243 CE2 TRP A 15 5.126 -2.300 -1.915 1.00 0.00 C ATOM 244 CE3 TRP A 15 5.189 -0.109 -2.947 1.00 0.00 C ATOM 245 CZ2 TRP A 15 5.383 -2.918 -3.148 1.00 0.00 C ATOM 246 CZ3 TRP A 15 5.454 -0.715 -4.189 1.00 0.00 C ATOM 247 CH2 TRP A 15 5.547 -2.116 -4.293 1.00 0.00 C ATOM 0 H TRP A 15 2.356 -0.160 1.395 1.00 0.00 H new ATOM 0 HA TRP A 15 2.949 2.336 0.126 1.00 0.00 H new ATOM 0 HB2 TRP A 15 5.070 1.487 -0.228 1.00 0.00 H new ATOM 0 HB3 TRP A 15 4.550 0.718 1.259 1.00 0.00 H new ATOM 0 HD1 TRP A 15 4.386 -1.889 1.295 1.00 0.00 H new ATOM 0 HE1 TRP A 15 4.982 -3.765 -0.379 1.00 0.00 H new ATOM 0 HE3 TRP A 15 5.118 0.967 -2.884 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 5.454 -3.993 -3.218 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 5.587 -0.102 -5.068 1.00 0.00 H new ATOM 0 HH2 TRP A 15 5.744 -2.575 -5.251 1.00 0.00 H new ATOM 258 N ASN A 16 1.817 -0.053 -1.830 1.00 0.00 N ATOM 259 CA ASN A 16 1.244 -0.298 -3.159 1.00 0.00 C ATOM 260 C ASN A 16 0.149 0.720 -3.544 1.00 0.00 C ATOM 261 O ASN A 16 0.035 1.066 -4.719 1.00 0.00 O ATOM 262 CB ASN A 16 0.722 -1.739 -3.222 1.00 0.00 C ATOM 263 CG ASN A 16 0.168 -2.112 -4.583 1.00 0.00 C ATOM 264 OD1 ASN A 16 -1.010 -1.961 -4.875 1.00 0.00 O ATOM 265 ND2 ASN A 16 1.005 -2.634 -5.447 1.00 0.00 N ATOM 0 H ASN A 16 1.653 -0.811 -1.168 1.00 0.00 H new ATOM 0 HA ASN A 16 2.035 -0.162 -3.897 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.531 -2.423 -2.965 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.057 -1.870 -2.471 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.675 -2.917 -6.370 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.986 -2.757 -5.196 1.00 0.00 H new ATOM 272 N TRP A 17 -0.612 1.256 -2.582 1.00 0.00 N ATOM 273 CA TRP A 17 -1.603 2.311 -2.842 1.00 0.00 C ATOM 274 C TRP A 17 -0.998 3.539 -3.537 1.00 0.00 C ATOM 275 O TRP A 17 -1.624 4.086 -4.437 1.00 0.00 O ATOM 276 CB TRP A 17 -2.380 2.701 -1.578 1.00 0.00 C ATOM 277 CG TRP A 17 -2.891 4.112 -1.550 1.00 0.00 C ATOM 278 CD1 TRP A 17 -3.830 4.650 -2.364 1.00 0.00 C ATOM 279 CD2 TRP A 17 -2.394 5.220 -0.742 1.00 0.00 C ATOM 280 NE1 TRP A 17 -4.014 5.983 -2.044 1.00 0.00 N ATOM 281 CE2 TRP A 17 -3.123 6.397 -1.079 1.00 0.00 C ATOM 282 CE3 TRP A 17 -1.360 5.352 0.204 1.00 0.00 C ATOM 283 CZ2 TRP A 17 -2.860 7.642 -0.487 1.00 0.00 C ATOM 284 CZ3 TRP A 17 -1.105 6.588 0.831 1.00 0.00 C ATOM 285 CH2 TRP A 17 -1.847 7.733 0.484 1.00 0.00 C ATOM 0 H TRP A 17 -0.560 0.973 -1.604 1.00 0.00 H new ATOM 0 HA TRP A 17 -2.320 1.881 -3.542 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -3.226 2.023 -1.468 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -1.735 2.548 -0.713 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -4.355 4.119 -3.144 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -4.720 6.584 -2.469 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -0.753 4.494 0.453 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -3.426 8.516 -0.773 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -0.334 6.657 1.584 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -1.639 8.679 0.962 1.00 0.00 H new ATOM 296 N PHE A 18 0.236 3.933 -3.213 1.00 0.00 N ATOM 297 CA PHE A 18 0.939 5.040 -3.883 1.00 0.00 C ATOM 298 C PHE A 18 1.090 4.828 -5.402 1.00 0.00 C ATOM 299 O PHE A 18 1.301 5.784 -6.148 1.00 0.00 O ATOM 300 CB PHE A 18 2.314 5.252 -3.237 1.00 0.00 C ATOM 301 CG PHE A 18 2.277 5.738 -1.805 1.00 0.00 C ATOM 302 CD1 PHE A 18 2.040 4.818 -0.773 1.00 0.00 C ATOM 303 CD2 PHE A 18 2.513 7.090 -1.492 1.00 0.00 C ATOM 304 CE1 PHE A 18 2.074 5.225 0.571 1.00 0.00 C ATOM 305 CE2 PHE A 18 2.536 7.507 -0.147 1.00 0.00 C ATOM 306 CZ PHE A 18 2.330 6.572 0.884 1.00 0.00 C ATOM 0 H PHE A 18 0.783 3.492 -2.473 1.00 0.00 H new ATOM 0 HA PHE A 18 0.325 5.931 -3.753 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.865 4.312 -3.272 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.873 5.971 -3.835 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.829 3.787 -1.014 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.676 7.807 -2.283 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.904 4.507 1.360 1.00 0.00 H new ATOM 0 HE2 PHE A 18 2.712 8.545 0.093 1.00 0.00 H new ATOM 0 HZ PHE A 18 2.368 6.889 1.916 1.00 0.00 H new ATOM 316 N ASN A 19 1.019 3.583 -5.871 1.00 0.00 N ATOM 317 CA ASN A 19 1.041 3.240 -7.289 1.00 0.00 C ATOM 318 C ASN A 19 -0.328 3.529 -7.952 1.00 0.00 C ATOM 319 O ASN A 19 -0.389 4.232 -8.964 1.00 0.00 O ATOM 320 CB ASN A 19 1.520 1.790 -7.428 1.00 0.00 C ATOM 321 CG ASN A 19 2.227 1.566 -8.755 1.00 0.00 C ATOM 322 OD1 ASN A 19 3.438 1.704 -8.869 1.00 0.00 O ATOM 323 ND2 ASN A 19 1.513 1.243 -9.809 1.00 0.00 N ATOM 0 H ASN A 19 0.943 2.769 -5.261 1.00 0.00 H new ATOM 0 HA ASN A 19 1.746 3.869 -7.833 1.00 0.00 H new ATOM 0 HB2 ASN A 19 2.196 1.548 -6.608 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.668 1.114 -7.349 1.00 0.00 H new ATOM 0 HD21 ASN A 19 1.968 1.109 -10.712 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.503 1.126 -9.725 1.00 0.00 H new ATOM 330 N ILE A 20 -1.436 3.033 -7.376 1.00 0.00 N ATOM 331 CA ILE A 20 -2.808 3.255 -7.883 1.00 0.00 C ATOM 332 C ILE A 20 -3.373 4.653 -7.569 1.00 0.00 C ATOM 333 O ILE A 20 -4.211 5.146 -8.318 1.00 0.00 O ATOM 334 CB ILE A 20 -3.775 2.127 -7.458 1.00 0.00 C ATOM 335 CG1 ILE A 20 -5.091 2.149 -8.279 1.00 0.00 C ATOM 336 CG2 ILE A 20 -4.089 2.181 -5.957 1.00 0.00 C ATOM 337 CD1 ILE A 20 -5.388 0.818 -8.977 1.00 0.00 C ATOM 0 H ILE A 20 -1.407 2.458 -6.534 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.722 3.218 -8.969 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.261 1.189 -7.667 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -5.921 2.398 -7.617 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.032 2.939 -9.027 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.772 1.372 -5.699 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.166 2.072 -5.388 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.553 3.138 -5.717 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.321 0.900 -9.534 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.576 0.578 -9.663 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.478 0.028 -8.231 1.00 0.00 H new ATOM 349 N THR A 21 -2.890 5.355 -6.539 1.00 0.00 N ATOM 350 CA THR A 21 -3.305 6.743 -6.224 1.00 0.00 C ATOM 351 C THR A 21 -3.101 7.679 -7.417 1.00 0.00 C ATOM 352 O THR A 21 -3.856 8.630 -7.604 1.00 0.00 O ATOM 353 CB THR A 21 -2.613 7.285 -4.963 1.00 0.00 C ATOM 354 OG1 THR A 21 -3.352 8.347 -4.395 1.00 0.00 O ATOM 355 CG2 THR A 21 -1.217 7.838 -5.226 1.00 0.00 C ATOM 0 H THR A 21 -2.196 4.982 -5.891 1.00 0.00 H new ATOM 0 HA THR A 21 -4.373 6.708 -6.011 1.00 0.00 H new ATOM 0 HB THR A 21 -2.548 6.425 -4.296 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.892 8.674 -3.594 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.788 8.203 -4.293 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.584 7.049 -5.632 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.279 8.658 -5.942 1.00 0.00 H new ATOM 363 N ASN A 22 -2.111 7.371 -8.265 1.00 0.00 N ATOM 364 CA ASN A 22 -1.854 8.104 -9.494 1.00 0.00 C ATOM 365 C ASN A 22 -3.012 7.919 -10.499 1.00 0.00 C ATOM 366 O ASN A 22 -3.406 8.892 -11.123 1.00 0.00 O ATOM 367 CB ASN A 22 -0.493 7.669 -10.062 1.00 0.00 C ATOM 368 CG ASN A 22 0.096 8.702 -11.015 1.00 0.00 C ATOM 369 OD1 ASN A 22 -0.478 9.057 -12.033 1.00 0.00 O ATOM 370 ND2 ASN A 22 1.271 9.215 -10.725 1.00 0.00 N ATOM 0 H ASN A 22 -1.465 6.598 -8.108 1.00 0.00 H new ATOM 0 HA ASN A 22 -1.805 9.173 -9.288 1.00 0.00 H new ATOM 0 HB2 ASN A 22 0.203 7.498 -9.240 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -0.607 6.720 -10.585 1.00 0.00 H new ATOM 0 HD21 ASN A 22 1.695 9.903 -11.348 1.00 0.00 H new ATOM 0 HD22 ASN A 22 1.759 8.925 -9.877 1.00 0.00 H new ATOM 377 N TRP A 23 -3.601 6.720 -10.614 1.00 0.00 N ATOM 378 CA TRP A 23 -4.686 6.366 -11.544 1.00 0.00 C ATOM 379 C TRP A 23 -5.949 7.182 -11.288 1.00 0.00 C ATOM 380 O TRP A 23 -6.397 7.920 -12.160 1.00 0.00 O ATOM 381 CB TRP A 23 -5.024 4.870 -11.475 1.00 0.00 C ATOM 382 CG TRP A 23 -3.954 3.933 -11.935 1.00 0.00 C ATOM 383 CD1 TRP A 23 -2.708 3.837 -11.425 1.00 0.00 C ATOM 384 CD2 TRP A 23 -4.031 2.937 -12.994 1.00 0.00 C ATOM 385 NE1 TRP A 23 -1.992 2.884 -12.127 1.00 0.00 N ATOM 386 CE2 TRP A 23 -2.766 2.290 -13.103 1.00 0.00 C ATOM 387 CE3 TRP A 23 -5.055 2.513 -13.864 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -2.522 1.281 -14.047 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -4.828 1.491 -14.807 1.00 0.00 C ATOM 390 CH2 TRP A 23 -3.564 0.878 -14.902 1.00 0.00 C ATOM 0 H TRP A 23 -3.320 5.931 -10.032 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.318 6.601 -12.543 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -5.277 4.622 -10.444 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.917 4.692 -12.074 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.328 4.416 -10.596 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.016 2.650 -11.946 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -6.028 2.978 -13.807 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.548 0.820 -14.116 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -5.628 1.176 -15.461 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.395 0.099 -15.631 1.00 0.00 H new ATOM 401 N LEU A 24 -6.517 7.055 -10.083 1.00 0.00 N ATOM 402 CA LEU A 24 -7.685 7.826 -9.635 1.00 0.00 C ATOM 403 C LEU A 24 -7.458 9.340 -9.779 1.00 0.00 C ATOM 404 O LEU A 24 -8.290 10.024 -10.370 1.00 0.00 O ATOM 405 CB LEU A 24 -8.142 7.394 -8.236 1.00 0.00 C ATOM 406 CG LEU A 24 -7.031 7.252 -7.177 1.00 0.00 C ATOM 407 CD1 LEU A 24 -7.250 8.202 -6.001 1.00 0.00 C ATOM 408 CD2 LEU A 24 -6.958 5.801 -6.701 1.00 0.00 C ATOM 0 H LEU A 24 -6.173 6.402 -9.379 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.518 7.596 -10.299 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.872 8.118 -7.874 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -8.658 6.438 -8.323 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.081 7.526 -7.636 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.447 8.073 -5.275 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.253 9.231 -6.360 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -8.206 7.980 -5.527 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.172 5.703 -5.952 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.914 5.513 -6.263 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.736 5.151 -7.547 1.00 0.00 H new ATOM 420 N TRP A 25 -6.336 9.876 -9.286 1.00 0.00 N ATOM 421 CA TRP A 25 -5.995 11.296 -9.448 1.00 0.00 C ATOM 422 C TRP A 25 -5.815 11.706 -10.933 1.00 0.00 C ATOM 423 O TRP A 25 -6.203 12.813 -11.309 1.00 0.00 O ATOM 424 CB TRP A 25 -4.730 11.596 -8.641 1.00 0.00 C ATOM 425 CG TRP A 25 -4.058 12.894 -8.955 1.00 0.00 C ATOM 426 CD1 TRP A 25 -4.552 14.132 -8.724 1.00 0.00 C ATOM 427 CD2 TRP A 25 -2.781 13.085 -9.626 1.00 0.00 C ATOM 428 NE1 TRP A 25 -3.662 15.076 -9.210 1.00 0.00 N ATOM 429 CE2 TRP A 25 -2.552 14.483 -9.776 1.00 0.00 C ATOM 430 CE3 TRP A 25 -1.805 12.206 -10.138 1.00 0.00 C ATOM 431 CZ2 TRP A 25 -1.399 14.988 -10.398 1.00 0.00 C ATOM 432 CZ3 TRP A 25 -0.639 12.700 -10.755 1.00 0.00 C ATOM 433 CH2 TRP A 25 -0.434 14.087 -10.883 1.00 0.00 C ATOM 0 H TRP A 25 -5.641 9.341 -8.765 1.00 0.00 H new ATOM 0 HA TRP A 25 -6.829 11.890 -9.073 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -4.985 11.586 -7.581 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -4.016 10.789 -8.804 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -5.491 14.350 -8.238 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -3.809 16.084 -9.156 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -1.953 11.139 -10.056 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -1.255 16.053 -10.503 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.102 12.011 -11.132 1.00 0.00 H new ATOM 0 HH2 TRP A 25 0.464 14.459 -11.354 1.00 0.00 H new ATOM 444 N TYR A 26 -5.277 10.829 -11.791 1.00 0.00 N ATOM 445 CA TYR A 26 -5.127 11.051 -13.232 1.00 0.00 C ATOM 446 C TYR A 26 -6.491 11.239 -13.923 1.00 0.00 C ATOM 447 O TYR A 26 -6.687 12.227 -14.636 1.00 0.00 O ATOM 448 CB TYR A 26 -4.319 9.907 -13.874 1.00 0.00 C ATOM 449 CG TYR A 26 -4.644 9.604 -15.324 1.00 0.00 C ATOM 450 CD1 TYR A 26 -4.146 10.418 -16.358 1.00 0.00 C ATOM 451 CD2 TYR A 26 -5.488 8.517 -15.625 1.00 0.00 C ATOM 452 CE1 TYR A 26 -4.479 10.132 -17.698 1.00 0.00 C ATOM 453 CE2 TYR A 26 -5.808 8.215 -16.962 1.00 0.00 C ATOM 454 CZ TYR A 26 -5.300 9.023 -18.004 1.00 0.00 C ATOM 455 OH TYR A 26 -5.607 8.749 -19.303 1.00 0.00 O ATOM 0 H TYR A 26 -4.925 9.920 -11.491 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.571 11.978 -13.374 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -3.259 10.151 -13.802 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.478 9.002 -13.288 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -3.510 11.260 -16.126 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.891 7.913 -14.826 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.106 10.762 -18.492 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.439 7.369 -17.191 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.179 7.954 -19.343 1.00 0.00 H new ATOM 465 N ILE A 27 -7.436 10.304 -13.724 1.00 0.00 N ATOM 466 CA ILE A 27 -8.778 10.390 -14.330 1.00 0.00 C ATOM 467 C ILE A 27 -9.649 11.510 -13.724 1.00 0.00 C ATOM 468 O ILE A 27 -10.518 12.039 -14.425 1.00 0.00 O ATOM 469 CB ILE A 27 -9.537 9.040 -14.306 1.00 0.00 C ATOM 470 CG1 ILE A 27 -9.725 8.480 -12.884 1.00 0.00 C ATOM 471 CG2 ILE A 27 -8.871 7.993 -15.210 1.00 0.00 C ATOM 472 CD1 ILE A 27 -10.665 7.275 -12.796 1.00 0.00 C ATOM 0 H ILE A 27 -7.295 9.476 -13.145 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.594 10.650 -15.373 1.00 0.00 H new ATOM 0 HB ILE A 27 -10.530 9.256 -14.701 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.751 8.194 -12.488 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -10.110 9.273 -12.243 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -9.435 7.061 -15.164 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -8.855 8.357 -16.237 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.850 7.816 -14.871 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -10.739 6.946 -11.759 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -11.653 7.557 -13.159 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -10.273 6.462 -13.407 1.00 0.00 H new ATOM 484 N LYS A 28 -9.424 11.886 -12.453 1.00 0.00 N ATOM 485 CA LYS A 28 -10.098 12.997 -11.749 1.00 0.00 C ATOM 486 C LYS A 28 -9.776 14.378 -12.352 1.00 0.00 C ATOM 487 O LYS A 28 -8.627 14.859 -12.233 1.00 0.00 O ATOM 488 CB LYS A 28 -9.797 12.947 -10.234 1.00 0.00 C ATOM 489 CG LYS A 28 -10.765 12.008 -9.488 1.00 0.00 C ATOM 490 CD LYS A 28 -10.648 12.090 -7.954 1.00 0.00 C ATOM 491 CE LYS A 28 -9.815 10.956 -7.341 1.00 0.00 C ATOM 492 NZ LYS A 28 -9.952 10.934 -5.858 1.00 0.00 N ATOM 493 OXT LYS A 28 -10.702 15.001 -12.921 1.00 0.00 O ATOM 0 H LYS A 28 -8.743 11.408 -11.864 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.170 12.857 -11.889 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.772 12.610 -10.078 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.870 13.951 -9.816 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.787 12.249 -9.779 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.577 10.982 -9.804 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.201 13.046 -7.682 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.648 12.071 -7.520 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.137 10.000 -7.754 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.767 11.083 -7.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.379 10.158 -5.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.623 11.839 -5.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.950 10.789 -5.604 1.00 0.00 H new