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+ -110:sc= 0.0879 (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= -1.05 X(o=-1.1,f=-1.4) USER MOD Single : A 10 ASN : amide:sc= -0.326 X(o=-0.33,f=-0.031) USER MOD Single : A 12 THR OG1 : rot 47:sc= 0.243 USER MOD Single : A 13 ASN : amide:sc= -1.36 K(o=-1.4,f=-0.21) 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 -17.032 0.829 -4.085 1.00 0.00 N ATOM 2 CA LYS A 1 -16.785 0.994 -2.629 1.00 0.00 C ATOM 3 C LYS A 1 -15.407 1.591 -2.367 1.00 0.00 C ATOM 4 O LYS A 1 -14.703 1.985 -3.298 1.00 0.00 O ATOM 5 CB LYS A 1 -16.904 -0.376 -1.956 1.00 0.00 C ATOM 6 CG LYS A 1 -18.299 -0.677 -1.431 1.00 0.00 C ATOM 7 CD LYS A 1 -18.292 -0.915 0.071 1.00 0.00 C ATOM 8 CE LYS A 1 -17.883 -2.341 0.408 1.00 0.00 C ATOM 9 NZ LYS A 1 -19.061 -3.244 0.523 1.00 0.00 N ATOM 0 H1 LYS A 1 -17.754 1.511 -4.394 1.00 0.00 H new ATOM 0 H2 LYS A 1 -16.149 0.998 -4.608 1.00 0.00 H new ATOM 0 H3 LYS A 1 -17.366 -0.138 -4.273 1.00 0.00 H new ATOM 0 HA LYS A 1 -17.524 1.681 -2.217 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -16.619 -1.148 -2.670 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -16.195 -0.429 -1.130 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -18.964 0.154 -1.665 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -18.697 -1.556 -1.938 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -17.605 -0.216 0.548 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -19.284 -0.714 0.477 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -17.211 -2.718 -0.363 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -17.328 -2.347 1.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -18.740 -4.206 0.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -19.690 -2.899 1.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -19.577 -3.258 -0.380 1.00 0.00 H new ATOM 25 N TRP A 2 -15.028 1.656 -1.094 1.00 0.00 N ATOM 26 CA TRP A 2 -13.733 2.206 -0.710 1.00 0.00 C ATOM 27 C TRP A 2 -12.736 1.094 -0.401 1.00 0.00 C ATOM 28 O TRP A 2 -11.620 1.354 0.046 1.00 0.00 O ATOM 29 CB TRP A 2 -13.882 3.130 0.502 1.00 0.00 C ATOM 30 CG TRP A 2 -14.243 2.412 1.768 1.00 0.00 C ATOM 31 CD1 TRP A 2 -15.494 2.053 2.179 1.00 0.00 C ATOM 32 CD2 TRP A 2 -13.341 1.970 2.791 1.00 0.00 C ATOM 33 NE1 TRP A 2 -15.427 1.416 3.395 1.00 0.00 N ATOM 34 CE2 TRP A 2 -14.116 1.352 3.790 1.00 0.00 C ATOM 35 CE3 TRP A 2 -11.954 2.034 2.959 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -13.550 0.806 4.939 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -11.395 1.491 4.100 1.00 0.00 C ATOM 38 CH2 TRP A 2 -12.192 0.883 5.077 1.00 0.00 C ATOM 0 H TRP A 2 -15.599 1.335 -0.312 1.00 0.00 H new ATOM 0 HA TRP A 2 -13.351 2.785 -1.551 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -12.946 3.668 0.654 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -14.647 3.876 0.287 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -16.404 2.242 1.629 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -16.223 1.051 3.918 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -11.331 2.500 2.210 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -14.163 0.338 5.695 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -10.325 1.536 4.240 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -11.725 0.466 5.957 1.00 0.00 H new ATOM 49 N ALA A 3 -13.145 -0.148 -0.644 1.00 0.00 N ATOM 50 CA ALA A 3 -12.285 -1.299 -0.393 1.00 0.00 C ATOM 51 C ALA A 3 -11.243 -1.463 -1.496 1.00 0.00 C ATOM 52 O ALA A 3 -10.744 -2.564 -1.733 1.00 0.00 O ATOM 53 CB ALA A 3 -13.122 -2.563 -0.264 1.00 0.00 C ATOM 0 H ALA A 3 -14.066 -0.382 -1.014 1.00 0.00 H new ATOM 0 HA ALA A 3 -11.756 -1.126 0.544 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -12.468 -3.415 -0.077 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -13.821 -2.453 0.565 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -13.677 -2.728 -1.188 1.00 0.00 H new ATOM 59 N SER A 4 -10.918 -0.363 -2.170 1.00 0.00 N ATOM 60 CA SER A 4 -9.937 -0.389 -3.247 1.00 0.00 C ATOM 61 C SER A 4 -8.797 0.587 -2.974 1.00 0.00 C ATOM 62 O SER A 4 -8.111 1.028 -3.896 1.00 0.00 O ATOM 63 CB SER A 4 -10.607 -0.049 -4.580 1.00 0.00 C ATOM 64 OG SER A 4 -11.754 -0.853 -4.794 1.00 0.00 O ATOM 0 H SER A 4 -11.320 0.556 -1.988 1.00 0.00 H new ATOM 0 HA SER A 4 -9.521 -1.395 -3.301 1.00 0.00 H new ATOM 0 HB2 SER A 4 -10.890 1.004 -4.590 1.00 0.00 H new ATOM 0 HB3 SER A 4 -9.898 -0.197 -5.395 1.00 0.00 H new ATOM 0 HG SER A 4 -12.165 -0.615 -5.651 1.00 0.00 H new ATOM 70 N LEU A 5 -8.598 0.919 -1.702 1.00 0.00 N ATOM 71 CA LEU A 5 -7.538 1.844 -1.314 1.00 0.00 C ATOM 72 C LEU A 5 -6.582 1.201 -0.313 1.00 0.00 C ATOM 73 O LEU A 5 -5.676 1.858 0.200 1.00 0.00 O ATOM 74 CB LEU A 5 -8.133 3.125 -0.720 1.00 0.00 C ATOM 75 CG LEU A 5 -8.990 2.930 0.535 1.00 0.00 C ATOM 76 CD1 LEU A 5 -8.144 3.072 1.790 1.00 0.00 C ATOM 77 CD2 LEU A 5 -10.138 3.928 0.554 1.00 0.00 C ATOM 0 H LEU A 5 -9.154 0.563 -0.925 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.974 2.097 -2.212 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.317 3.807 -0.480 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.741 3.611 -1.483 1.00 0.00 H new ATOM 0 HG LEU A 5 -9.405 1.922 0.513 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -8.772 2.930 2.670 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -7.354 2.321 1.783 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.699 4.067 1.818 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -10.737 3.776 1.452 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -9.739 4.942 0.551 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -10.762 3.782 -0.328 1.00 0.00 H new ATOM 89 N TRP A 6 -6.785 -0.085 -0.038 1.00 0.00 N ATOM 90 CA TRP A 6 -5.932 -0.803 0.904 1.00 0.00 C ATOM 91 C TRP A 6 -4.891 -1.642 0.167 1.00 0.00 C ATOM 92 O TRP A 6 -3.774 -1.826 0.653 1.00 0.00 O ATOM 93 CB TRP A 6 -6.779 -1.682 1.838 1.00 0.00 C ATOM 94 CG TRP A 6 -6.978 -3.092 1.355 1.00 0.00 C ATOM 95 CD1 TRP A 6 -8.064 -3.586 0.692 1.00 0.00 C ATOM 96 CD2 TRP A 6 -6.067 -4.189 1.506 1.00 0.00 C ATOM 97 NE1 TRP A 6 -7.883 -4.921 0.419 1.00 0.00 N ATOM 98 CE2 TRP A 6 -6.665 -5.314 0.908 1.00 0.00 C ATOM 99 CE3 TRP A 6 -4.803 -4.327 2.087 1.00 0.00 C ATOM 100 CZ2 TRP A 6 -6.041 -6.559 0.875 1.00 0.00 C ATOM 101 CZ3 TRP A 6 -4.185 -5.562 2.053 1.00 0.00 C ATOM 102 CH2 TRP A 6 -4.804 -6.664 1.451 1.00 0.00 C ATOM 0 H TRP A 6 -7.528 -0.648 -0.451 1.00 0.00 H new ATOM 0 HA TRP A 6 -5.403 -0.069 1.511 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.304 -1.711 2.819 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -7.755 -1.215 1.970 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -8.938 -3.012 0.421 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -8.548 -5.522 -0.069 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -4.318 -3.483 2.554 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -6.516 -7.411 0.411 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -3.208 -5.679 2.498 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -4.295 -7.616 1.441 1.00 0.00 H new ATOM 113 N ASN A 7 -5.263 -2.150 -1.006 1.00 0.00 N ATOM 114 CA ASN A 7 -4.359 -2.972 -1.806 1.00 0.00 C ATOM 115 C ASN A 7 -3.057 -2.233 -2.085 1.00 0.00 C ATOM 116 O ASN A 7 -2.035 -2.848 -2.385 1.00 0.00 O ATOM 117 CB ASN A 7 -5.017 -3.373 -3.127 1.00 0.00 C ATOM 118 CG ASN A 7 -6.528 -3.427 -3.035 1.00 0.00 C ATOM 119 OD1 ASN A 7 -7.087 -4.121 -2.185 1.00 0.00 O ATOM 120 ND2 ASN A 7 -7.198 -2.692 -3.913 1.00 0.00 N ATOM 0 H ASN A 7 -6.183 -2.007 -1.423 1.00 0.00 H new ATOM 0 HA ASN A 7 -4.136 -3.873 -1.234 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.729 -2.662 -3.902 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.641 -4.349 -3.434 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -8.218 -2.687 -3.901 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -6.693 -2.132 -4.600 1.00 0.00 H new ATOM 127 N TRP A 8 -3.104 -0.910 -1.983 1.00 0.00 N ATOM 128 CA TRP A 8 -1.929 -0.083 -2.222 1.00 0.00 C ATOM 129 C TRP A 8 -1.410 0.511 -0.914 1.00 0.00 C ATOM 130 O TRP A 8 -0.222 0.804 -0.784 1.00 0.00 O ATOM 131 CB TRP A 8 -2.258 1.025 -3.231 1.00 0.00 C ATOM 132 CG TRP A 8 -2.493 2.366 -2.605 1.00 0.00 C ATOM 133 CD1 TRP A 8 -3.686 2.882 -2.197 1.00 0.00 C ATOM 134 CD2 TRP A 8 -1.504 3.358 -2.314 1.00 0.00 C ATOM 135 NE1 TRP A 8 -3.502 4.139 -1.672 1.00 0.00 N ATOM 136 CE2 TRP A 8 -2.169 4.453 -1.733 1.00 0.00 C ATOM 137 CE3 TRP A 8 -0.122 3.424 -2.489 1.00 0.00 C ATOM 138 CZ2 TRP A 8 -1.495 5.602 -1.326 1.00 0.00 C ATOM 139 CZ3 TRP A 8 0.547 4.562 -2.086 1.00 0.00 C ATOM 140 CH2 TRP A 8 -0.139 5.639 -1.510 1.00 0.00 C ATOM 0 H TRP A 8 -3.944 -0.387 -1.736 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.142 -0.710 -2.641 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.439 1.107 -3.946 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.145 0.738 -3.795 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.638 2.377 -2.275 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -4.237 4.740 -1.298 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.416 2.599 -2.932 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -2.023 6.433 -0.882 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.617 4.623 -2.217 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.413 6.516 -1.205 1.00 0.00 H new ATOM 151 N PHE A 9 -2.309 0.687 0.050 1.00 0.00 N ATOM 152 CA PHE A 9 -1.940 1.246 1.346 1.00 0.00 C ATOM 153 C PHE A 9 -0.980 0.317 2.078 1.00 0.00 C ATOM 154 O PHE A 9 -0.197 0.756 2.921 1.00 0.00 O ATOM 155 CB PHE A 9 -3.187 1.490 2.197 1.00 0.00 C ATOM 156 CG PHE A 9 -3.213 2.842 2.852 1.00 0.00 C ATOM 157 CD1 PHE A 9 -3.706 3.946 2.175 1.00 0.00 C ATOM 158 CD2 PHE A 9 -2.743 3.007 4.144 1.00 0.00 C ATOM 159 CE1 PHE A 9 -3.731 5.191 2.776 1.00 0.00 C ATOM 160 CE2 PHE A 9 -2.765 4.249 4.751 1.00 0.00 C ATOM 161 CZ PHE A 9 -3.259 5.342 4.066 1.00 0.00 C ATOM 0 H PHE A 9 -3.297 0.451 -0.042 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.439 2.199 1.176 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.072 1.382 1.569 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.247 0.721 2.967 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.075 3.833 1.166 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.355 2.156 4.684 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.119 6.044 2.238 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.396 4.364 5.760 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.276 6.313 4.538 1.00 0.00 H new ATOM 171 N ASN A 10 -1.039 -0.967 1.743 1.00 0.00 N ATOM 172 CA ASN A 10 -0.166 -1.956 2.361 1.00 0.00 C ATOM 173 C ASN A 10 1.135 -2.071 1.576 1.00 0.00 C ATOM 174 O ASN A 10 2.086 -2.718 2.015 1.00 0.00 O ATOM 175 CB ASN A 10 -0.868 -3.318 2.438 1.00 0.00 C ATOM 176 CG ASN A 10 -0.364 -4.301 1.397 1.00 0.00 C ATOM 177 OD1 ASN A 10 0.212 -5.336 1.732 1.00 0.00 O ATOM 178 ND2 ASN A 10 -0.578 -3.980 0.126 1.00 0.00 N ATOM 0 H ASN A 10 -1.682 -1.346 1.048 1.00 0.00 H new ATOM 0 HA ASN A 10 0.066 -1.632 3.375 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.721 -3.741 3.432 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.941 -3.176 2.307 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.261 -4.602 -0.617 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.060 -3.112 -0.107 1.00 0.00 H new ATOM 185 N ILE A 11 1.165 -1.430 0.411 1.00 0.00 N ATOM 186 CA ILE A 11 2.344 -1.448 -0.445 1.00 0.00 C ATOM 187 C ILE A 11 3.387 -0.453 0.048 1.00 0.00 C ATOM 188 O ILE A 11 4.585 -0.655 -0.137 1.00 0.00 O ATOM 189 CB ILE A 11 1.985 -1.125 -1.909 1.00 0.00 C ATOM 190 CG1 ILE A 11 0.885 -2.069 -2.403 1.00 0.00 C ATOM 191 CG2 ILE A 11 3.223 -1.224 -2.792 1.00 0.00 C ATOM 192 CD1 ILE A 11 0.564 -1.919 -3.877 1.00 0.00 C ATOM 0 H ILE A 11 0.383 -0.891 0.039 1.00 0.00 H new ATOM 0 HA ILE A 11 2.756 -2.456 -0.401 1.00 0.00 H new ATOM 0 HB ILE A 11 1.610 -0.103 -1.964 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.189 -3.098 -2.210 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.021 -1.890 -1.824 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.954 -0.993 -3.823 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.975 -0.515 -2.446 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.627 -2.235 -2.740 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.224 -2.621 -4.151 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.228 -0.901 -4.074 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.457 -2.127 -4.467 1.00 0.00 H new ATOM 204 N THR A 12 2.924 0.620 0.682 1.00 0.00 N ATOM 205 CA THR A 12 3.822 1.643 1.207 1.00 0.00 C ATOM 206 C THR A 12 4.689 1.085 2.330 1.00 0.00 C ATOM 207 O THR A 12 5.549 1.781 2.869 1.00 0.00 O ATOM 208 CB THR A 12 3.041 2.860 1.737 1.00 0.00 C ATOM 209 OG1 THR A 12 1.716 2.469 2.112 1.00 0.00 O ATOM 210 CG2 THR A 12 2.972 3.957 0.685 1.00 0.00 C ATOM 0 H THR A 12 1.934 0.804 0.844 1.00 0.00 H new ATOM 0 HA THR A 12 4.457 1.961 0.380 1.00 0.00 H new ATOM 0 HB THR A 12 3.565 3.247 2.611 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.757 1.654 2.655 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.416 4.807 1.081 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.981 4.274 0.423 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.469 3.577 -0.204 1.00 0.00 H new ATOM 218 N ASN A 13 4.453 -0.176 2.680 1.00 0.00 N ATOM 219 CA ASN A 13 5.209 -0.832 3.740 1.00 0.00 C ATOM 220 C ASN A 13 6.480 -1.475 3.191 1.00 0.00 C ATOM 221 O ASN A 13 7.563 -1.302 3.751 1.00 0.00 O ATOM 222 CB ASN A 13 4.343 -1.888 4.430 1.00 0.00 C ATOM 223 CG ASN A 13 3.243 -1.273 5.272 1.00 0.00 C ATOM 224 OD1 ASN A 13 3.500 -0.706 6.334 1.00 0.00 O ATOM 225 ND2 ASN A 13 2.006 -1.384 4.801 1.00 0.00 N ATOM 0 H ASN A 13 3.743 -0.764 2.244 1.00 0.00 H new ATOM 0 HA ASN A 13 5.498 -0.074 4.468 1.00 0.00 H new ATOM 0 HB2 ASN A 13 3.899 -2.539 3.677 1.00 0.00 H new ATOM 0 HB3 ASN A 13 4.973 -2.515 5.061 1.00 0.00 H new ATOM 0 HD21 ASN A 13 1.224 -0.991 5.324 1.00 0.00 H new ATOM 0 HD22 ASN A 13 1.838 -1.862 3.916 1.00 0.00 H new ATOM 232 N TRP A 14 6.346 -2.216 2.092 1.00 0.00 N ATOM 233 CA TRP A 14 7.493 -2.880 1.479 1.00 0.00 C ATOM 234 C TRP A 14 8.097 -2.024 0.372 1.00 0.00 C ATOM 235 O TRP A 14 9.319 -1.915 0.264 1.00 0.00 O ATOM 236 CB TRP A 14 7.114 -4.259 0.928 1.00 0.00 C ATOM 237 CG TRP A 14 5.757 -4.323 0.294 1.00 0.00 C ATOM 238 CD1 TRP A 14 4.553 -4.309 0.934 1.00 0.00 C ATOM 239 CD2 TRP A 14 5.466 -4.429 -1.105 1.00 0.00 C ATOM 240 NE1 TRP A 14 3.531 -4.396 0.023 1.00 0.00 N ATOM 241 CE2 TRP A 14 4.065 -4.472 -1.237 1.00 0.00 C ATOM 242 CE3 TRP A 14 6.252 -4.490 -2.259 1.00 0.00 C ATOM 243 CZ2 TRP A 14 3.436 -4.573 -2.476 1.00 0.00 C ATOM 244 CZ3 TRP A 14 5.627 -4.591 -3.487 1.00 0.00 C ATOM 245 CH2 TRP A 14 4.231 -4.632 -3.588 1.00 0.00 C ATOM 0 H TRP A 14 5.460 -2.371 1.611 1.00 0.00 H new ATOM 0 HA TRP A 14 8.240 -3.017 2.261 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.860 -4.560 0.192 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.157 -4.985 1.740 1.00 0.00 H new ATOM 0 HD1 TRP A 14 4.423 -4.239 2.004 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.536 -4.403 0.247 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.329 -4.459 -2.192 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.359 -4.604 -2.556 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 6.226 -4.639 -4.385 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.773 -4.712 -4.563 1.00 0.00 H new ATOM 256 N LEU A 15 7.243 -1.410 -0.444 1.00 0.00 N ATOM 257 CA LEU A 15 7.716 -0.558 -1.529 1.00 0.00 C ATOM 258 C LEU A 15 8.639 0.519 -0.972 1.00 0.00 C ATOM 259 O LEU A 15 9.625 0.897 -1.603 1.00 0.00 O ATOM 260 CB LEU A 15 6.533 0.068 -2.285 1.00 0.00 C ATOM 261 CG LEU A 15 6.189 1.512 -1.912 1.00 0.00 C ATOM 262 CD1 LEU A 15 7.050 2.491 -2.696 1.00 0.00 C ATOM 263 CD2 LEU A 15 4.713 1.790 -2.155 1.00 0.00 C ATOM 0 H LEU A 15 6.228 -1.486 -0.375 1.00 0.00 H new ATOM 0 HA LEU A 15 8.277 -1.167 -2.238 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.749 0.031 -3.353 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.651 -0.550 -2.116 1.00 0.00 H new ATOM 0 HG LEU A 15 6.396 1.647 -0.850 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.789 3.511 -2.415 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.101 2.311 -2.472 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.878 2.353 -3.763 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.488 2.821 -1.884 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.482 1.633 -3.209 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.111 1.115 -1.547 1.00 0.00 H new ATOM 275 N TRP A 16 8.316 0.993 0.228 1.00 0.00 N ATOM 276 CA TRP A 16 9.120 2.009 0.891 1.00 0.00 C ATOM 277 C TRP A 16 10.499 1.445 1.202 1.00 0.00 C ATOM 278 O TRP A 16 11.509 2.142 1.104 1.00 0.00 O ATOM 279 CB TRP A 16 8.435 2.465 2.180 1.00 0.00 C ATOM 280 CG TRP A 16 8.234 3.947 2.261 1.00 0.00 C ATOM 281 CD1 TRP A 16 8.759 4.791 3.195 1.00 0.00 C ATOM 282 CD2 TRP A 16 7.449 4.759 1.380 1.00 0.00 C ATOM 283 NE1 TRP A 16 8.353 6.080 2.948 1.00 0.00 N ATOM 284 CE2 TRP A 16 7.548 6.086 1.839 1.00 0.00 C ATOM 285 CE3 TRP A 16 6.674 4.494 0.248 1.00 0.00 C ATOM 286 CZ2 TRP A 16 6.901 7.144 1.206 1.00 0.00 C ATOM 287 CZ3 TRP A 16 6.032 5.545 -0.380 1.00 0.00 C ATOM 288 CH2 TRP A 16 6.149 6.855 0.100 1.00 0.00 C ATOM 0 H TRP A 16 7.501 0.688 0.760 1.00 0.00 H new ATOM 0 HA TRP A 16 9.225 2.869 0.230 1.00 0.00 H new ATOM 0 HB2 TRP A 16 7.467 1.971 2.261 1.00 0.00 H new ATOM 0 HB3 TRP A 16 9.031 2.141 3.033 1.00 0.00 H new ATOM 0 HD1 TRP A 16 9.400 4.490 4.010 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.609 6.899 3.500 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.578 3.487 -0.129 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.989 8.155 1.574 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.430 5.352 -1.256 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.635 7.654 -0.413 1.00 0.00 H new ATOM 299 N TYR A 17 10.523 0.165 1.561 1.00 0.00 N ATOM 300 CA TYR A 17 11.766 -0.526 1.872 1.00 0.00 C ATOM 301 C TYR A 17 12.608 -0.677 0.608 1.00 0.00 C ATOM 302 O TYR A 17 13.838 -0.682 0.662 1.00 0.00 O ATOM 303 CB TYR A 17 11.457 -1.900 2.490 1.00 0.00 C ATOM 304 CG TYR A 17 12.339 -3.025 1.988 1.00 0.00 C ATOM 305 CD1 TYR A 17 13.620 -3.209 2.493 1.00 0.00 C ATOM 306 CD2 TYR A 17 11.889 -3.901 1.008 1.00 0.00 C ATOM 307 CE1 TYR A 17 14.427 -4.234 2.036 1.00 0.00 C ATOM 308 CE2 TYR A 17 12.689 -4.928 0.546 1.00 0.00 C ATOM 309 CZ TYR A 17 13.957 -5.091 1.063 1.00 0.00 C ATOM 310 OH TYR A 17 14.757 -6.113 0.606 1.00 0.00 O ATOM 0 H TYR A 17 9.689 -0.416 1.644 1.00 0.00 H new ATOM 0 HA TYR A 17 12.334 0.059 2.595 1.00 0.00 H new ATOM 0 HB2 TYR A 17 11.560 -1.829 3.573 1.00 0.00 H new ATOM 0 HB3 TYR A 17 10.416 -2.151 2.285 1.00 0.00 H new ATOM 0 HD1 TYR A 17 13.992 -2.540 3.255 1.00 0.00 H new ATOM 0 HD2 TYR A 17 10.897 -3.777 0.600 1.00 0.00 H new ATOM 0 HE1 TYR A 17 15.421 -4.363 2.439 1.00 0.00 H new ATOM 0 HE2 TYR A 17 12.323 -5.600 -0.216 1.00 0.00 H new ATOM 0 HH TYR A 17 14.276 -6.625 -0.077 1.00 0.00 H new ATOM 320 N ILE A 18 11.927 -0.793 -0.528 1.00 0.00 N ATOM 321 CA ILE A 18 12.595 -0.940 -1.815 1.00 0.00 C ATOM 322 C ILE A 18 13.156 0.395 -2.294 1.00 0.00 C ATOM 323 O ILE A 18 14.203 0.444 -2.939 1.00 0.00 O ATOM 324 CB ILE A 18 11.631 -1.495 -2.882 1.00 0.00 C ATOM 325 CG1 ILE A 18 11.024 -2.817 -2.412 1.00 0.00 C ATOM 326 CG2 ILE A 18 12.354 -1.681 -4.208 1.00 0.00 C ATOM 327 CD1 ILE A 18 9.674 -3.114 -3.027 1.00 0.00 C ATOM 0 H ILE A 18 10.908 -0.788 -0.582 1.00 0.00 H new ATOM 0 HA ILE A 18 13.414 -1.645 -1.674 1.00 0.00 H new ATOM 0 HB ILE A 18 10.825 -0.776 -3.029 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.710 -3.629 -2.653 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.923 -2.796 -1.327 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.658 -2.074 -4.950 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.743 -0.721 -4.548 1.00 0.00 H new ATOM 0 HG23 ILE A 18 13.179 -2.382 -4.078 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.303 -4.067 -2.649 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.973 -2.322 -2.765 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.772 -3.168 -4.111 1.00 0.00 H new ATOM 339 N LYS A 19 12.450 1.475 -1.973 1.00 0.00 N ATOM 340 CA LYS A 19 12.876 2.812 -2.369 1.00 0.00 C ATOM 341 C LYS A 19 14.166 3.206 -1.658 1.00 0.00 C ATOM 342 O LYS A 19 15.221 3.231 -2.327 1.00 0.00 O ATOM 343 CB LYS A 19 11.779 3.833 -2.060 1.00 0.00 C ATOM 344 CG LYS A 19 10.604 3.774 -3.023 1.00 0.00 C ATOM 345 CD LYS A 19 10.672 4.890 -4.053 1.00 0.00 C ATOM 346 CE LYS A 19 9.376 5.002 -4.839 1.00 0.00 C ATOM 347 NZ LYS A 19 8.511 6.109 -4.332 1.00 0.00 N ATOM 0 H LYS A 19 11.581 1.450 -1.440 1.00 0.00 H new ATOM 0 HA LYS A 19 13.062 2.802 -3.443 1.00 0.00 H new ATOM 0 HB2 LYS A 19 11.415 3.668 -1.046 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.209 4.834 -2.085 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.596 2.809 -3.530 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.671 3.849 -2.465 1.00 0.00 H new ATOM 0 HD2 LYS A 19 10.878 5.836 -3.553 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.499 4.705 -4.738 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.603 5.172 -5.891 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.832 4.059 -4.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.637 6.152 -4.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.273 5.935 -3.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.020 7.012 -4.413 1.00 0.00 H new HETATM 361 N NH2 A 20 14.124 3.539 -0.373 1.00 0.00 N TER 364 NH2 A 20