USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 177 hydrogens (2 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 1 LYS N :NH3+ 154:sc= 0.0142 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -2.37 K(o=-2.4,f=-4!) USER MOD Single : A 10 ASN : amide:sc= -0.475 X(o=-0.47,f=-0.28) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0842 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 17.346 -1.807 -4.124 1.00 0.00 N ATOM 2 CA LYS A 1 16.746 -1.153 -2.932 1.00 0.00 C ATOM 3 C LYS A 1 15.467 -1.861 -2.498 1.00 0.00 C ATOM 4 O LYS A 1 14.978 -2.758 -3.186 1.00 0.00 O ATOM 5 CB LYS A 1 16.449 0.307 -3.277 1.00 0.00 C ATOM 6 CG LYS A 1 17.350 1.298 -2.559 1.00 0.00 C ATOM 7 CD LYS A 1 16.812 1.638 -1.178 1.00 0.00 C ATOM 8 CE LYS A 1 17.929 1.773 -0.154 1.00 0.00 C ATOM 9 NZ LYS A 1 18.084 3.177 0.317 1.00 0.00 N ATOM 0 H1 LYS A 1 17.911 -1.113 -4.653 1.00 0.00 H new ATOM 0 H2 LYS A 1 17.957 -2.591 -3.819 1.00 0.00 H new ATOM 0 H3 LYS A 1 16.590 -2.176 -4.735 1.00 0.00 H new ATOM 0 HA LYS A 1 17.449 -1.209 -2.101 1.00 0.00 H new ATOM 0 HB2 LYS A 1 16.555 0.446 -4.353 1.00 0.00 H new ATOM 0 HB3 LYS A 1 15.411 0.526 -3.028 1.00 0.00 H new ATOM 0 HG2 LYS A 1 18.353 0.880 -2.468 1.00 0.00 H new ATOM 0 HG3 LYS A 1 17.437 2.209 -3.152 1.00 0.00 H new ATOM 0 HD2 LYS A 1 16.249 2.570 -1.227 1.00 0.00 H new ATOM 0 HD3 LYS A 1 16.117 0.862 -0.858 1.00 0.00 H new ATOM 0 HE2 LYS A 1 17.721 1.125 0.698 1.00 0.00 H new ATOM 0 HE3 LYS A 1 18.867 1.432 -0.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 18.855 3.226 1.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 18.308 3.792 -0.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 17.198 3.495 0.759 1.00 0.00 H new ATOM 25 N TRP A 2 14.929 -1.449 -1.354 1.00 0.00 N ATOM 26 CA TRP A 2 13.704 -2.041 -0.828 1.00 0.00 C ATOM 27 C TRP A 2 12.611 -0.988 -0.689 1.00 0.00 C ATOM 28 O TRP A 2 11.588 -1.221 -0.045 1.00 0.00 O ATOM 29 CB TRP A 2 13.970 -2.702 0.526 1.00 0.00 C ATOM 30 CG TRP A 2 14.384 -1.733 1.592 1.00 0.00 C ATOM 31 CD1 TRP A 2 15.633 -1.217 1.790 1.00 0.00 C ATOM 32 CD2 TRP A 2 13.548 -1.163 2.607 1.00 0.00 C ATOM 33 NE1 TRP A 2 15.625 -0.362 2.865 1.00 0.00 N ATOM 34 CE2 TRP A 2 14.357 -0.311 3.383 1.00 0.00 C ATOM 35 CE3 TRP A 2 12.195 -1.288 2.935 1.00 0.00 C ATOM 36 CZ2 TRP A 2 13.857 0.409 4.464 1.00 0.00 C ATOM 37 CZ3 TRP A 2 11.700 -0.572 4.009 1.00 0.00 C ATOM 38 CH2 TRP A 2 12.529 0.268 4.762 1.00 0.00 C ATOM 0 H TRP A 2 15.322 -0.708 -0.774 1.00 0.00 H new ATOM 0 HA TRP A 2 13.365 -2.801 -1.532 1.00 0.00 H new ATOM 0 HB2 TRP A 2 13.070 -3.224 0.850 1.00 0.00 H new ATOM 0 HB3 TRP A 2 14.749 -3.455 0.407 1.00 0.00 H new ATOM 0 HD1 TRP A 2 16.500 -1.448 1.189 1.00 0.00 H new ATOM 0 HE1 TRP A 2 16.432 0.152 3.220 1.00 0.00 H new ATOM 0 HE3 TRP A 2 11.548 -1.933 2.359 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 14.495 1.056 5.047 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 10.656 -0.662 4.272 1.00 0.00 H new ATOM 0 HH2 TRP A 2 12.112 0.815 5.594 1.00 0.00 H new ATOM 49 N ALA A 3 12.834 0.171 -1.298 1.00 0.00 N ATOM 50 CA ALA A 3 11.870 1.263 -1.245 1.00 0.00 C ATOM 51 C ALA A 3 10.734 1.044 -2.240 1.00 0.00 C ATOM 52 O ALA A 3 10.147 2.000 -2.746 1.00 0.00 O ATOM 53 CB ALA A 3 12.564 2.590 -1.515 1.00 0.00 C ATOM 0 H ALA A 3 13.676 0.379 -1.835 1.00 0.00 H new ATOM 0 HA ALA A 3 11.439 1.287 -0.244 1.00 0.00 H new ATOM 0 HB1 ALA A 3 11.833 3.398 -1.473 1.00 0.00 H new ATOM 0 HB2 ALA A 3 13.334 2.758 -0.762 1.00 0.00 H new ATOM 0 HB3 ALA A 3 13.022 2.566 -2.504 1.00 0.00 H new ATOM 59 N SER A 4 10.429 -0.221 -2.517 1.00 0.00 N ATOM 60 CA SER A 4 9.363 -0.562 -3.450 1.00 0.00 C ATOM 61 C SER A 4 8.366 -1.523 -2.814 1.00 0.00 C ATOM 62 O SER A 4 7.708 -2.300 -3.507 1.00 0.00 O ATOM 63 CB SER A 4 9.948 -1.180 -4.721 1.00 0.00 C ATOM 64 OG SER A 4 11.354 -1.007 -4.773 1.00 0.00 O ATOM 0 H SER A 4 10.905 -1.025 -2.108 1.00 0.00 H new ATOM 0 HA SER A 4 8.836 0.356 -3.710 1.00 0.00 H new ATOM 0 HB2 SER A 4 9.708 -2.243 -4.756 1.00 0.00 H new ATOM 0 HB3 SER A 4 9.489 -0.721 -5.597 1.00 0.00 H new ATOM 0 HG SER A 4 11.703 -1.412 -5.594 1.00 0.00 H new ATOM 70 N LEU A 5 8.256 -1.464 -1.490 1.00 0.00 N ATOM 71 CA LEU A 5 7.335 -2.328 -0.762 1.00 0.00 C ATOM 72 C LEU A 5 6.459 -1.516 0.186 1.00 0.00 C ATOM 73 O LEU A 5 5.484 -2.029 0.735 1.00 0.00 O ATOM 74 CB LEU A 5 8.106 -3.398 0.018 1.00 0.00 C ATOM 75 CG LEU A 5 9.019 -2.870 1.128 1.00 0.00 C ATOM 76 CD1 LEU A 5 8.272 -2.815 2.451 1.00 0.00 C ATOM 77 CD2 LEU A 5 10.260 -3.740 1.253 1.00 0.00 C ATOM 0 H LEU A 5 8.793 -0.827 -0.901 1.00 0.00 H new ATOM 0 HA LEU A 5 6.689 -2.820 -1.489 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.388 -4.090 0.459 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.711 -3.971 -0.685 1.00 0.00 H new ATOM 0 HG LEU A 5 9.331 -1.859 0.867 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.936 -2.437 3.228 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.412 -2.153 2.356 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.932 -3.815 2.719 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.899 -3.351 2.046 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.965 -4.762 1.492 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.807 -3.731 0.310 1.00 0.00 H new ATOM 89 N TRP A 6 6.811 -0.247 0.375 1.00 0.00 N ATOM 90 CA TRP A 6 6.049 0.627 1.260 1.00 0.00 C ATOM 91 C TRP A 6 5.050 1.469 0.471 1.00 0.00 C ATOM 92 O TRP A 6 3.944 1.734 0.941 1.00 0.00 O ATOM 93 CB TRP A 6 6.992 1.528 2.075 1.00 0.00 C ATOM 94 CG TRP A 6 7.379 2.807 1.387 1.00 0.00 C ATOM 95 CD1 TRP A 6 8.544 3.059 0.721 1.00 0.00 C ATOM 96 CD2 TRP A 6 6.603 4.011 1.306 1.00 0.00 C ATOM 97 NE1 TRP A 6 8.539 4.343 0.229 1.00 0.00 N ATOM 98 CE2 TRP A 6 7.357 4.946 0.574 1.00 0.00 C ATOM 99 CE3 TRP A 6 5.341 4.385 1.778 1.00 0.00 C ATOM 100 CZ2 TRP A 6 6.892 6.232 0.304 1.00 0.00 C ATOM 101 CZ3 TRP A 6 4.879 5.660 1.510 1.00 0.00 C ATOM 102 CH2 TRP A 6 5.653 6.570 0.778 1.00 0.00 C ATOM 0 H TRP A 6 7.614 0.196 -0.070 1.00 0.00 H new ATOM 0 HA TRP A 6 5.488 -0.001 1.952 1.00 0.00 H new ATOM 0 HB2 TRP A 6 6.513 1.771 3.023 1.00 0.00 H new ATOM 0 HB3 TRP A 6 7.897 0.968 2.309 1.00 0.00 H new ATOM 0 HD1 TRP A 6 9.352 2.353 0.598 1.00 0.00 H new ATOM 0 HE1 TRP A 6 9.292 4.776 -0.306 1.00 0.00 H new ATOM 0 HE3 TRP A 6 4.737 3.690 2.342 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 7.487 6.936 -0.259 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.906 5.959 1.871 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.264 7.559 0.584 1.00 0.00 H new ATOM 113 N ASN A 7 5.449 1.890 -0.728 1.00 0.00 N ATOM 114 CA ASN A 7 4.589 2.709 -1.579 1.00 0.00 C ATOM 115 C ASN A 7 3.244 2.031 -1.811 1.00 0.00 C ATOM 116 O ASN A 7 2.255 2.688 -2.138 1.00 0.00 O ATOM 117 CB ASN A 7 5.271 2.989 -2.920 1.00 0.00 C ATOM 118 CG ASN A 7 6.382 2.005 -3.223 1.00 0.00 C ATOM 119 OD1 ASN A 7 7.536 2.391 -3.407 1.00 0.00 O ATOM 120 ND2 ASN A 7 6.039 0.724 -3.275 1.00 0.00 N ATOM 0 H ASN A 7 6.361 1.678 -1.131 1.00 0.00 H new ATOM 0 HA ASN A 7 4.415 3.655 -1.066 1.00 0.00 H new ATOM 0 HB2 ASN A 7 4.528 2.950 -3.717 1.00 0.00 H new ATOM 0 HB3 ASN A 7 5.678 4.000 -2.913 1.00 0.00 H new ATOM 0 HD21 ASN A 7 6.745 0.015 -3.474 1.00 0.00 H new ATOM 0 HD22 ASN A 7 5.070 0.449 -3.116 1.00 0.00 H new ATOM 127 N TRP A 8 3.214 0.716 -1.635 1.00 0.00 N ATOM 128 CA TRP A 8 1.990 -0.054 -1.819 1.00 0.00 C ATOM 129 C TRP A 8 1.425 -0.494 -0.471 1.00 0.00 C ATOM 130 O TRP A 8 0.238 -0.800 -0.356 1.00 0.00 O ATOM 131 CB TRP A 8 2.257 -1.263 -2.721 1.00 0.00 C ATOM 132 CG TRP A 8 2.478 -2.540 -1.971 1.00 0.00 C ATOM 133 CD1 TRP A 8 3.667 -3.039 -1.531 1.00 0.00 C ATOM 134 CD2 TRP A 8 1.476 -3.476 -1.573 1.00 0.00 C ATOM 135 NE1 TRP A 8 3.464 -4.236 -0.884 1.00 0.00 N ATOM 136 CE2 TRP A 8 2.124 -4.524 -0.897 1.00 0.00 C ATOM 137 CE3 TRP A 8 0.091 -3.524 -1.726 1.00 0.00 C ATOM 138 CZ2 TRP A 8 1.430 -5.612 -0.374 1.00 0.00 C ATOM 139 CZ3 TRP A 8 -0.597 -4.600 -1.208 1.00 0.00 C ATOM 140 CH2 TRP A 8 0.071 -5.633 -0.538 1.00 0.00 C ATOM 0 H TRP A 8 4.025 0.159 -1.365 1.00 0.00 H new ATOM 0 HA TRP A 8 1.247 0.580 -2.304 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.413 -1.392 -3.399 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.132 -1.058 -3.337 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.627 -2.565 -1.670 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.191 -4.814 -0.464 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.433 -2.732 -2.241 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.945 -6.409 0.142 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.670 -4.648 -1.321 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.497 -6.462 -0.143 1.00 0.00 H new ATOM 151 N PHE A 9 2.281 -0.517 0.546 1.00 0.00 N ATOM 152 CA PHE A 9 1.863 -0.911 1.885 1.00 0.00 C ATOM 153 C PHE A 9 0.869 0.097 2.448 1.00 0.00 C ATOM 154 O PHE A 9 0.010 -0.246 3.260 1.00 0.00 O ATOM 155 CB PHE A 9 3.075 -1.028 2.808 1.00 0.00 C ATOM 156 CG PHE A 9 3.020 -2.212 3.730 1.00 0.00 C ATOM 157 CD1 PHE A 9 3.481 -3.451 3.316 1.00 0.00 C ATOM 158 CD2 PHE A 9 2.508 -2.085 5.011 1.00 0.00 C ATOM 159 CE1 PHE A 9 3.433 -4.542 4.163 1.00 0.00 C ATOM 160 CE2 PHE A 9 2.457 -3.173 5.863 1.00 0.00 C ATOM 161 CZ PHE A 9 2.920 -4.402 5.438 1.00 0.00 C ATOM 0 H PHE A 9 3.267 -0.268 0.468 1.00 0.00 H new ATOM 0 HA PHE A 9 1.376 -1.884 1.823 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.978 -1.093 2.201 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.156 -0.119 3.403 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.882 -3.566 2.320 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.145 -1.125 5.348 1.00 0.00 H new ATOM 0 HE1 PHE A 9 3.796 -5.503 3.829 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.056 -3.061 6.859 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.881 -5.253 6.102 1.00 0.00 H new ATOM 171 N ASN A 10 0.988 1.341 1.996 1.00 0.00 N ATOM 172 CA ASN A 10 0.094 2.402 2.438 1.00 0.00 C ATOM 173 C ASN A 10 -1.140 2.453 1.546 1.00 0.00 C ATOM 174 O ASN A 10 -2.064 3.228 1.787 1.00 0.00 O ATOM 175 CB ASN A 10 0.815 3.753 2.418 1.00 0.00 C ATOM 176 CG ASN A 10 1.261 4.155 1.025 1.00 0.00 C ATOM 177 OD1 ASN A 10 2.402 3.914 0.633 1.00 0.00 O ATOM 178 ND2 ASN A 10 0.361 4.773 0.269 1.00 0.00 N ATOM 0 H ASN A 10 1.695 1.638 1.324 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.218 2.190 3.461 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.153 4.520 2.819 1.00 0.00 H new ATOM 0 HB3 ASN A 10 1.684 3.707 3.075 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.605 5.068 -0.677 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.574 4.953 0.634 1.00 0.00 H new ATOM 185 N ILE A 11 -1.143 1.611 0.515 1.00 0.00 N ATOM 186 CA ILE A 11 -2.259 1.545 -0.419 1.00 0.00 C ATOM 187 C ILE A 11 -3.334 0.588 0.086 1.00 0.00 C ATOM 188 O ILE A 11 -4.517 0.762 -0.201 1.00 0.00 O ATOM 189 CB ILE A 11 -1.795 1.094 -1.819 1.00 0.00 C ATOM 190 CG1 ILE A 11 -0.696 2.029 -2.339 1.00 0.00 C ATOM 191 CG2 ILE A 11 -2.977 1.056 -2.781 1.00 0.00 C ATOM 192 CD1 ILE A 11 -0.303 1.775 -3.780 1.00 0.00 C ATOM 0 H ILE A 11 -0.382 0.964 0.307 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.675 2.550 -0.493 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.382 0.088 -1.747 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.035 3.061 -2.242 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.186 1.922 -1.708 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.635 0.736 -3.765 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.725 0.355 -2.411 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.418 2.050 -2.856 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.479 2.476 -4.073 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.068 0.755 -3.882 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.172 1.911 -4.424 1.00 0.00 H new ATOM 204 N THR A 12 -2.913 -0.419 0.845 1.00 0.00 N ATOM 205 CA THR A 12 -3.839 -1.402 1.397 1.00 0.00 C ATOM 206 C THR A 12 -4.742 -0.774 2.454 1.00 0.00 C ATOM 207 O THR A 12 -5.569 -1.455 3.060 1.00 0.00 O ATOM 208 CB THR A 12 -3.087 -2.591 2.023 1.00 0.00 C ATOM 209 OG1 THR A 12 -1.748 -2.205 2.355 1.00 0.00 O ATOM 210 CG2 THR A 12 -3.056 -3.773 1.068 1.00 0.00 C ATOM 0 H THR A 12 -1.936 -0.576 1.092 1.00 0.00 H new ATOM 0 HA THR A 12 -4.449 -1.762 0.569 1.00 0.00 H new ATOM 0 HB THR A 12 -3.614 -2.889 2.930 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.277 -2.966 2.754 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.520 -4.601 1.531 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.076 -4.083 0.840 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.550 -3.483 0.147 1.00 0.00 H new ATOM 218 N ASN A 13 -4.576 0.527 2.674 1.00 0.00 N ATOM 219 CA ASN A 13 -5.376 1.244 3.659 1.00 0.00 C ATOM 220 C ASN A 13 -6.627 1.842 3.021 1.00 0.00 C ATOM 221 O ASN A 13 -7.718 1.762 3.586 1.00 0.00 O ATOM 222 CB ASN A 13 -4.545 2.348 4.315 1.00 0.00 C ATOM 223 CG ASN A 13 -3.804 1.863 5.545 1.00 0.00 C ATOM 224 OD1 ASN A 13 -4.332 1.899 6.657 1.00 0.00 O ATOM 225 ND2 ASN A 13 -2.572 1.407 5.352 1.00 0.00 N ATOM 0 H ASN A 13 -3.894 1.105 2.183 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.689 0.531 4.422 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.828 2.737 3.592 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.199 3.175 4.591 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -2.024 1.068 6.143 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -2.174 1.395 4.413 1.00 0.00 H new ATOM 232 N TRP A 14 -6.466 2.440 1.842 1.00 0.00 N ATOM 233 CA TRP A 14 -7.594 3.046 1.138 1.00 0.00 C ATOM 234 C TRP A 14 -8.165 2.089 0.100 1.00 0.00 C ATOM 235 O TRP A 14 -9.381 2.007 -0.076 1.00 0.00 O ATOM 236 CB TRP A 14 -7.194 4.367 0.469 1.00 0.00 C ATOM 237 CG TRP A 14 -5.797 4.392 -0.075 1.00 0.00 C ATOM 238 CD1 TRP A 14 -4.640 4.460 0.643 1.00 0.00 C ATOM 239 CD2 TRP A 14 -5.412 4.370 -1.455 1.00 0.00 C ATOM 240 NE1 TRP A 14 -3.560 4.474 -0.201 1.00 0.00 N ATOM 241 CE2 TRP A 14 -4.006 4.421 -1.496 1.00 0.00 C ATOM 242 CE3 TRP A 14 -6.117 4.308 -2.661 1.00 0.00 C ATOM 243 CZ2 TRP A 14 -3.295 4.414 -2.693 1.00 0.00 C ATOM 244 CZ3 TRP A 14 -5.410 4.302 -3.848 1.00 0.00 C ATOM 245 CH2 TRP A 14 -4.011 4.354 -3.857 1.00 0.00 C ATOM 0 H TRP A 14 -5.572 2.518 1.357 1.00 0.00 H new ATOM 0 HA TRP A 14 -8.363 3.258 1.881 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -7.890 4.573 -0.344 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -7.302 5.174 1.194 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.583 4.497 1.721 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -2.583 4.517 0.088 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -7.196 4.266 -2.665 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -2.216 4.455 -2.702 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -5.946 4.256 -4.785 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -3.487 4.347 -4.801 1.00 0.00 H new ATOM 256 N LEU A 15 -7.287 1.359 -0.581 1.00 0.00 N ATOM 257 CA LEU A 15 -7.721 0.403 -1.591 1.00 0.00 C ATOM 258 C LEU A 15 -8.622 -0.651 -0.956 1.00 0.00 C ATOM 259 O LEU A 15 -9.594 -1.100 -1.563 1.00 0.00 O ATOM 260 CB LEU A 15 -6.509 -0.247 -2.276 1.00 0.00 C ATOM 261 CG LEU A 15 -6.129 -1.642 -1.778 1.00 0.00 C ATOM 262 CD1 LEU A 15 -6.920 -2.708 -2.519 1.00 0.00 C ATOM 263 CD2 LEU A 15 -4.636 -1.878 -1.944 1.00 0.00 C ATOM 0 H LEU A 15 -6.277 1.411 -0.452 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.292 0.930 -2.355 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.709 -0.306 -3.346 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.649 0.410 -2.149 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.374 -1.706 -0.718 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.636 -3.694 -2.151 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.986 -2.552 -2.352 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.706 -2.644 -3.586 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.383 -2.875 -1.585 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.369 -1.793 -2.997 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.084 -1.134 -1.369 1.00 0.00 H new ATOM 275 N TRP A 16 -8.299 -1.027 0.279 1.00 0.00 N ATOM 276 CA TRP A 16 -9.086 -2.011 1.009 1.00 0.00 C ATOM 277 C TRP A 16 -10.477 -1.457 1.279 1.00 0.00 C ATOM 278 O TRP A 16 -11.448 -2.203 1.402 1.00 0.00 O ATOM 279 CB TRP A 16 -8.399 -2.369 2.329 1.00 0.00 C ATOM 280 CG TRP A 16 -8.178 -3.840 2.508 1.00 0.00 C ATOM 281 CD1 TRP A 16 -8.682 -4.628 3.500 1.00 0.00 C ATOM 282 CD2 TRP A 16 -7.390 -4.697 1.674 1.00 0.00 C ATOM 283 NE1 TRP A 16 -8.261 -5.926 3.333 1.00 0.00 N ATOM 284 CE2 TRP A 16 -7.465 -5.993 2.218 1.00 0.00 C ATOM 285 CE3 TRP A 16 -6.629 -4.494 0.519 1.00 0.00 C ATOM 286 CZ2 TRP A 16 -6.809 -7.080 1.646 1.00 0.00 C ATOM 287 CZ3 TRP A 16 -5.978 -5.573 -0.047 1.00 0.00 C ATOM 288 CH2 TRP A 16 -6.072 -6.852 0.516 1.00 0.00 C ATOM 0 H TRP A 16 -7.497 -0.663 0.793 1.00 0.00 H new ATOM 0 HA TRP A 16 -9.170 -2.915 0.405 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -7.438 -1.856 2.380 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -9.003 -1.997 3.156 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -9.319 -4.283 4.301 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -8.501 -6.711 3.939 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -6.551 -3.512 0.077 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -6.879 -8.067 2.079 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -5.386 -5.428 -0.939 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -5.552 -7.675 0.049 1.00 0.00 H new ATOM 299 N TYR A 17 -10.556 -0.133 1.360 1.00 0.00 N ATOM 300 CA TYR A 17 -11.816 0.552 1.603 1.00 0.00 C ATOM 301 C TYR A 17 -12.619 0.652 0.308 1.00 0.00 C ATOM 302 O TYR A 17 -13.850 0.676 0.327 1.00 0.00 O ATOM 303 CB TYR A 17 -11.542 1.948 2.187 1.00 0.00 C ATOM 304 CG TYR A 17 -12.439 3.042 1.647 1.00 0.00 C ATOM 305 CD1 TYR A 17 -13.698 3.267 2.190 1.00 0.00 C ATOM 306 CD2 TYR A 17 -12.024 3.849 0.595 1.00 0.00 C ATOM 307 CE1 TYR A 17 -14.518 4.266 1.699 1.00 0.00 C ATOM 308 CE2 TYR A 17 -12.838 4.850 0.100 1.00 0.00 C ATOM 309 CZ TYR A 17 -14.083 5.054 0.655 1.00 0.00 C ATOM 310 OH TYR A 17 -14.897 6.049 0.163 1.00 0.00 O ATOM 0 H TYR A 17 -9.754 0.489 1.260 1.00 0.00 H new ATOM 0 HA TYR A 17 -12.404 -0.017 2.323 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -11.656 1.904 3.270 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.504 2.215 1.987 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -14.041 2.652 3.009 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -11.049 3.691 0.157 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -15.494 4.428 2.131 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -12.500 5.469 -0.718 1.00 0.00 H new ATOM 0 HH TYR A 17 -14.441 6.512 -0.570 1.00 0.00 H new ATOM 320 N ILE A 18 -11.907 0.707 -0.813 1.00 0.00 N ATOM 321 CA ILE A 18 -12.541 0.802 -2.122 1.00 0.00 C ATOM 322 C ILE A 18 -13.220 -0.510 -2.502 1.00 0.00 C ATOM 323 O ILE A 18 -14.392 -0.528 -2.880 1.00 0.00 O ATOM 324 CB ILE A 18 -11.517 1.174 -3.215 1.00 0.00 C ATOM 325 CG1 ILE A 18 -10.851 2.513 -2.887 1.00 0.00 C ATOM 326 CG2 ILE A 18 -12.190 1.231 -4.578 1.00 0.00 C ATOM 327 CD1 ILE A 18 -9.513 2.708 -3.568 1.00 0.00 C ATOM 0 H ILE A 18 -10.888 0.687 -0.840 1.00 0.00 H new ATOM 0 HA ILE A 18 -13.292 1.589 -2.054 1.00 0.00 H new ATOM 0 HB ILE A 18 -10.747 0.404 -3.245 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -11.519 3.323 -3.179 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.714 2.586 -1.808 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -11.453 1.495 -5.337 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -12.620 0.257 -4.813 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -12.980 1.982 -4.563 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.101 3.678 -3.289 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.828 1.919 -3.257 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -9.646 2.667 -4.649 1.00 0.00 H new ATOM 339 N LYS A 19 -12.474 -1.606 -2.404 1.00 0.00 N ATOM 340 CA LYS A 19 -13.000 -2.923 -2.742 1.00 0.00 C ATOM 341 C LYS A 19 -13.758 -3.528 -1.565 1.00 0.00 C ATOM 342 O LYS A 19 -14.240 -4.672 -1.703 1.00 0.00 O ATOM 343 CB LYS A 19 -11.862 -3.854 -3.163 1.00 0.00 C ATOM 344 CG LYS A 19 -10.922 -3.236 -4.184 1.00 0.00 C ATOM 345 CD LYS A 19 -10.647 -4.189 -5.335 1.00 0.00 C ATOM 346 CE LYS A 19 -9.212 -4.689 -5.312 1.00 0.00 C ATOM 347 NZ LYS A 19 -8.947 -5.558 -4.126 1.00 0.00 N ATOM 0 H LYS A 19 -11.503 -1.608 -2.093 1.00 0.00 H new ATOM 0 HA LYS A 19 -13.694 -2.806 -3.574 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.290 -4.139 -2.280 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -12.286 -4.769 -3.577 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.357 -2.314 -4.570 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -9.983 -2.967 -3.700 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -11.330 -5.037 -5.278 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -10.843 -3.685 -6.281 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.007 -5.248 -6.225 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.531 -3.838 -5.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.958 -5.880 -4.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.118 -5.017 -3.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.580 -6.383 -4.152 1.00 0.00 H new HETATM 361 N NH2 A 20 -13.816 -2.859 -0.419 1.00 0.00 N TER 364 NH2 A 20