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+ 180:sc= 0 (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= -2.73! C(o=-2.7!,f=-3.7!) USER MOD Single : A 10 ASN : amide:sc= -0.273 X(o=-0.27,f=-0.043) USER MOD Single : A 12 THR OG1 : rot 55:sc= 0.571 USER MOD Single : A 13 ASN : amide:sc= -2.2 X(o=-2.2,f=-2.4!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 159:sc= -0.638 (180deg=-2.15!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 17.821 0.455 2.989 1.00 0.00 N ATOM 2 CA LYS A 1 17.287 0.614 1.611 1.00 0.00 C ATOM 3 C LYS A 1 15.933 1.316 1.622 1.00 0.00 C ATOM 4 O LYS A 1 15.518 1.872 2.639 1.00 0.00 O ATOM 5 CB LYS A 1 17.157 -0.772 0.975 1.00 0.00 C ATOM 6 CG LYS A 1 18.220 -1.066 -0.072 1.00 0.00 C ATOM 7 CD LYS A 1 17.646 -1.018 -1.479 1.00 0.00 C ATOM 8 CE LYS A 1 17.876 -2.325 -2.221 1.00 0.00 C ATOM 9 NZ LYS A 1 18.060 -2.110 -3.683 1.00 0.00 N ATOM 0 H1 LYS A 1 18.743 -0.025 2.951 1.00 0.00 H new ATOM 0 H2 LYS A 1 17.936 1.391 3.427 1.00 0.00 H new ATOM 0 H3 LYS A 1 17.158 -0.112 3.555 1.00 0.00 H new ATOM 0 HA LYS A 1 17.973 1.232 1.031 1.00 0.00 H new ATOM 0 HB2 LYS A 1 17.212 -1.528 1.758 1.00 0.00 H new ATOM 0 HB3 LYS A 1 16.173 -0.860 0.515 1.00 0.00 H new ATOM 0 HG2 LYS A 1 19.029 -0.341 0.017 1.00 0.00 H new ATOM 0 HG3 LYS A 1 18.651 -2.050 0.113 1.00 0.00 H new ATOM 0 HD2 LYS A 1 16.577 -0.810 -1.430 1.00 0.00 H new ATOM 0 HD3 LYS A 1 18.105 -0.199 -2.032 1.00 0.00 H new ATOM 0 HE2 LYS A 1 18.756 -2.823 -1.814 1.00 0.00 H new ATOM 0 HE3 LYS A 1 17.028 -2.990 -2.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 18.214 -3.025 -4.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 17.210 -1.658 -4.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 18.884 -1.496 -3.843 1.00 0.00 H new ATOM 25 N TRP A 2 15.249 1.284 0.483 1.00 0.00 N ATOM 26 CA TRP A 2 13.940 1.915 0.356 1.00 0.00 C ATOM 27 C TRP A 2 12.835 0.866 0.304 1.00 0.00 C ATOM 28 O TRP A 2 11.716 1.149 -0.124 1.00 0.00 O ATOM 29 CB TRP A 2 13.892 2.784 -0.902 1.00 0.00 C ATOM 30 CG TRP A 2 14.288 2.047 -2.145 1.00 0.00 C ATOM 31 CD1 TRP A 2 15.552 1.883 -2.633 1.00 0.00 C ATOM 32 CD2 TRP A 2 13.414 1.370 -3.055 1.00 0.00 C ATOM 33 NE1 TRP A 2 15.518 1.146 -3.792 1.00 0.00 N ATOM 34 CE2 TRP A 2 14.216 0.819 -4.072 1.00 0.00 C ATOM 35 CE3 TRP A 2 12.031 1.177 -3.109 1.00 0.00 C ATOM 36 CZ2 TRP A 2 13.681 0.088 -5.129 1.00 0.00 C ATOM 37 CZ3 TRP A 2 11.500 0.451 -4.158 1.00 0.00 C ATOM 38 CH2 TRP A 2 12.324 -0.087 -5.155 1.00 0.00 C ATOM 0 H TRP A 2 15.580 0.827 -0.367 1.00 0.00 H new ATOM 0 HA TRP A 2 13.779 2.544 1.232 1.00 0.00 H new ATOM 0 HB2 TRP A 2 12.883 3.176 -1.026 1.00 0.00 H new ATOM 0 HB3 TRP A 2 14.553 3.641 -0.769 1.00 0.00 H new ATOM 0 HD1 TRP A 2 16.448 2.275 -2.175 1.00 0.00 H new ATOM 0 HE1 TRP A 2 16.329 0.885 -4.353 1.00 0.00 H new ATOM 0 HE3 TRP A 2 11.389 1.588 -2.344 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 14.314 -0.326 -5.900 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 10.432 0.296 -4.210 1.00 0.00 H new ATOM 0 HH2 TRP A 2 11.879 -0.652 -5.961 1.00 0.00 H new ATOM 49 N ALA A 3 13.155 -0.347 0.746 1.00 0.00 N ATOM 50 CA ALA A 3 12.188 -1.439 0.750 1.00 0.00 C ATOM 51 C ALA A 3 11.214 -1.313 1.919 1.00 0.00 C ATOM 52 O ALA A 3 10.719 -2.316 2.436 1.00 0.00 O ATOM 53 CB ALA A 3 12.907 -2.780 0.802 1.00 0.00 C ATOM 0 H ALA A 3 14.076 -0.598 1.106 1.00 0.00 H new ATOM 0 HA ALA A 3 11.612 -1.382 -0.173 1.00 0.00 H new ATOM 0 HB1 ALA A 3 12.173 -3.586 0.804 1.00 0.00 H new ATOM 0 HB2 ALA A 3 13.553 -2.880 -0.070 1.00 0.00 H new ATOM 0 HB3 ALA A 3 13.510 -2.835 1.709 1.00 0.00 H new ATOM 59 N SER A 4 10.942 -0.078 2.331 1.00 0.00 N ATOM 60 CA SER A 4 10.026 0.175 3.437 1.00 0.00 C ATOM 61 C SER A 4 8.969 1.205 3.047 1.00 0.00 C ATOM 62 O SER A 4 8.648 2.104 3.823 1.00 0.00 O ATOM 63 CB SER A 4 10.795 0.661 4.666 1.00 0.00 C ATOM 64 OG SER A 4 11.591 -0.376 5.214 1.00 0.00 O ATOM 0 H SER A 4 11.343 0.763 1.915 1.00 0.00 H new ATOM 0 HA SER A 4 9.524 -0.762 3.678 1.00 0.00 H new ATOM 0 HB2 SER A 4 11.429 1.504 4.392 1.00 0.00 H new ATOM 0 HB3 SER A 4 10.094 1.021 5.418 1.00 0.00 H new ATOM 0 HG SER A 4 12.074 -0.039 5.997 1.00 0.00 H new ATOM 70 N LEU A 5 8.429 1.064 1.841 1.00 0.00 N ATOM 71 CA LEU A 5 7.406 1.980 1.353 1.00 0.00 C ATOM 72 C LEU A 5 6.329 1.228 0.579 1.00 0.00 C ATOM 73 O LEU A 5 5.186 1.674 0.498 1.00 0.00 O ATOM 74 CB LEU A 5 8.034 3.063 0.469 1.00 0.00 C ATOM 75 CG LEU A 5 8.598 2.572 -0.867 1.00 0.00 C ATOM 76 CD1 LEU A 5 7.562 2.715 -1.971 1.00 0.00 C ATOM 77 CD2 LEU A 5 9.863 3.339 -1.223 1.00 0.00 C ATOM 0 H LEU A 5 8.683 0.325 1.185 1.00 0.00 H new ATOM 0 HA LEU A 5 6.940 2.457 2.215 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.282 3.826 0.269 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.836 3.545 1.028 1.00 0.00 H new ATOM 0 HG LEU A 5 8.849 1.516 -0.767 1.00 0.00 H new ATOM 0 HD11 LEU A 5 7.982 2.361 -2.912 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.681 2.124 -1.722 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.280 3.763 -2.071 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.251 2.978 -2.175 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.634 4.402 -1.304 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.611 3.188 -0.445 1.00 0.00 H new ATOM 89 N TRP A 6 6.704 0.086 0.011 1.00 0.00 N ATOM 90 CA TRP A 6 5.770 -0.727 -0.760 1.00 0.00 C ATOM 91 C TRP A 6 4.838 -1.515 0.156 1.00 0.00 C ATOM 92 O TRP A 6 3.704 -1.819 -0.213 1.00 0.00 O ATOM 93 CB TRP A 6 6.533 -1.680 -1.691 1.00 0.00 C ATOM 94 CG TRP A 6 7.059 -2.910 -1.008 1.00 0.00 C ATOM 95 CD1 TRP A 6 8.316 -3.099 -0.509 1.00 0.00 C ATOM 96 CD2 TRP A 6 6.342 -4.126 -0.758 1.00 0.00 C ATOM 97 NE1 TRP A 6 8.422 -4.354 0.040 1.00 0.00 N ATOM 98 CE2 TRP A 6 7.224 -5.004 -0.100 1.00 0.00 C ATOM 99 CE3 TRP A 6 5.039 -4.554 -1.024 1.00 0.00 C ATOM 100 CZ2 TRP A 6 6.842 -6.284 0.295 1.00 0.00 C ATOM 101 CZ3 TRP A 6 4.661 -5.824 -0.632 1.00 0.00 C ATOM 102 CH2 TRP A 6 5.560 -6.676 0.022 1.00 0.00 C ATOM 0 H TRP A 6 7.647 -0.297 0.070 1.00 0.00 H new ATOM 0 HA TRP A 6 5.160 -0.056 -1.365 1.00 0.00 H new ATOM 0 HB2 TRP A 6 5.873 -1.982 -2.504 1.00 0.00 H new ATOM 0 HB3 TRP A 6 7.367 -1.142 -2.141 1.00 0.00 H new ATOM 0 HD1 TRP A 6 9.111 -2.369 -0.541 1.00 0.00 H new ATOM 0 HE1 TRP A 6 9.257 -4.739 0.481 1.00 0.00 H new ATOM 0 HE3 TRP A 6 4.339 -3.903 -1.527 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 7.533 -6.943 0.799 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.656 -6.165 -0.833 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.234 -7.663 0.317 1.00 0.00 H new ATOM 113 N ASN A 7 5.327 -1.849 1.349 1.00 0.00 N ATOM 114 CA ASN A 7 4.538 -2.610 2.316 1.00 0.00 C ATOM 115 C ASN A 7 3.191 -1.947 2.564 1.00 0.00 C ATOM 116 O ASN A 7 2.203 -2.615 2.871 1.00 0.00 O ATOM 117 CB ASN A 7 5.294 -2.753 3.640 1.00 0.00 C ATOM 118 CG ASN A 7 6.553 -1.911 3.690 1.00 0.00 C ATOM 119 OD1 ASN A 7 7.666 -2.437 3.708 1.00 0.00 O ATOM 120 ND2 ASN A 7 6.383 -0.594 3.712 1.00 0.00 N ATOM 0 H ASN A 7 6.264 -1.605 1.669 1.00 0.00 H new ATOM 0 HA ASN A 7 4.368 -3.601 1.896 1.00 0.00 H new ATOM 0 HB2 ASN A 7 4.637 -2.466 4.461 1.00 0.00 H new ATOM 0 HB3 ASN A 7 5.556 -3.800 3.793 1.00 0.00 H new ATOM 0 HD21 ASN A 7 7.194 0.024 3.745 1.00 0.00 H new ATOM 0 HD22 ASN A 7 5.442 -0.201 3.696 1.00 0.00 H new ATOM 127 N TRP A 8 3.161 -0.630 2.426 1.00 0.00 N ATOM 128 CA TRP A 8 1.938 0.133 2.629 1.00 0.00 C ATOM 129 C TRP A 8 1.422 0.685 1.303 1.00 0.00 C ATOM 130 O TRP A 8 0.225 0.927 1.145 1.00 0.00 O ATOM 131 CB TRP A 8 2.183 1.266 3.634 1.00 0.00 C ATOM 132 CG TRP A 8 2.365 2.611 3.002 1.00 0.00 C ATOM 133 CD1 TRP A 8 3.540 3.180 2.611 1.00 0.00 C ATOM 134 CD2 TRP A 8 1.337 3.552 2.689 1.00 0.00 C ATOM 135 NE1 TRP A 8 3.305 4.424 2.074 1.00 0.00 N ATOM 136 CE2 TRP A 8 1.957 4.674 2.111 1.00 0.00 C ATOM 137 CE3 TRP A 8 -0.050 3.551 2.842 1.00 0.00 C ATOM 138 CZ2 TRP A 8 1.233 5.786 1.686 1.00 0.00 C ATOM 139 CZ3 TRP A 8 -0.768 4.652 2.422 1.00 0.00 C ATOM 140 CH2 TRP A 8 -0.126 5.758 1.849 1.00 0.00 C ATOM 0 H TRP A 8 3.972 -0.066 2.173 1.00 0.00 H new ATOM 0 HA TRP A 8 1.175 -0.531 3.036 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.342 1.312 4.326 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.069 1.030 4.223 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.513 2.721 2.709 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.016 5.057 1.708 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.553 2.703 3.282 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.726 6.639 1.244 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.842 4.661 2.537 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.715 6.605 1.530 1.00 0.00 H new ATOM 151 N PHE A 9 2.333 0.878 0.354 1.00 0.00 N ATOM 152 CA PHE A 9 1.970 1.396 -0.959 1.00 0.00 C ATOM 153 C PHE A 9 0.983 0.464 -1.649 1.00 0.00 C ATOM 154 O PHE A 9 0.174 0.896 -2.471 1.00 0.00 O ATOM 155 CB PHE A 9 3.218 1.568 -1.825 1.00 0.00 C ATOM 156 CG PHE A 9 3.089 2.645 -2.866 1.00 0.00 C ATOM 157 CD1 PHE A 9 3.150 3.982 -2.507 1.00 0.00 C ATOM 158 CD2 PHE A 9 2.909 2.320 -4.201 1.00 0.00 C ATOM 159 CE1 PHE A 9 3.034 4.975 -3.461 1.00 0.00 C ATOM 160 CE2 PHE A 9 2.793 3.309 -5.159 1.00 0.00 C ATOM 161 CZ PHE A 9 2.855 4.638 -4.789 1.00 0.00 C ATOM 0 H PHE A 9 3.327 0.683 0.471 1.00 0.00 H new ATOM 0 HA PHE A 9 1.496 2.368 -0.824 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.067 1.797 -1.181 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.439 0.622 -2.319 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.290 4.251 -1.470 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.859 1.282 -4.496 1.00 0.00 H new ATOM 0 HE1 PHE A 9 3.083 6.014 -3.169 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.654 3.043 -6.196 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.764 5.412 -5.536 1.00 0.00 H new ATOM 171 N ASN A 10 1.051 -0.818 -1.303 1.00 0.00 N ATOM 172 CA ASN A 10 0.158 -1.811 -1.885 1.00 0.00 C ATOM 173 C ASN A 10 -1.153 -1.866 -1.114 1.00 0.00 C ATOM 174 O ASN A 10 -2.150 -2.400 -1.600 1.00 0.00 O ATOM 175 CB ASN A 10 0.827 -3.190 -1.903 1.00 0.00 C ATOM 176 CG ASN A 10 0.352 -4.087 -0.776 1.00 0.00 C ATOM 177 OD1 ASN A 10 -0.267 -5.125 -1.012 1.00 0.00 O ATOM 178 ND2 ASN A 10 0.640 -3.690 0.457 1.00 0.00 N ATOM 0 H ASN A 10 1.714 -1.192 -0.624 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.058 -1.519 -2.913 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.624 -3.675 -2.858 1.00 0.00 H new ATOM 0 HB3 ASN A 10 1.908 -3.066 -1.832 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.346 -4.252 1.256 1.00 0.00 H new ATOM 0 HD22 ASN A 10 1.155 -2.822 0.606 1.00 0.00 H new ATOM 185 N ILE A 11 -1.142 -1.302 0.087 1.00 0.00 N ATOM 186 CA ILE A 11 -2.329 -1.274 0.933 1.00 0.00 C ATOM 187 C ILE A 11 -3.354 -0.286 0.392 1.00 0.00 C ATOM 188 O ILE A 11 -4.559 -0.484 0.538 1.00 0.00 O ATOM 189 CB ILE A 11 -1.984 -0.898 2.387 1.00 0.00 C ATOM 190 CG1 ILE A 11 -0.894 -1.829 2.930 1.00 0.00 C ATOM 191 CG2 ILE A 11 -3.232 -0.957 3.260 1.00 0.00 C ATOM 192 CD1 ILE A 11 -0.557 -1.591 4.388 1.00 0.00 C ATOM 0 H ILE A 11 -0.322 -0.856 0.498 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.749 -2.280 0.924 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.604 0.123 2.406 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.217 -2.863 2.805 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.009 -1.703 2.333 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.973 -0.689 4.284 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.976 -0.257 2.879 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.641 -1.967 3.242 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.222 -2.287 4.700 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.203 -0.568 4.517 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.447 -1.746 4.997 1.00 0.00 H new ATOM 204 N THR A 12 -2.866 0.775 -0.243 1.00 0.00 N ATOM 205 CA THR A 12 -3.738 1.792 -0.816 1.00 0.00 C ATOM 206 C THR A 12 -4.459 1.256 -2.048 1.00 0.00 C ATOM 207 O THR A 12 -5.210 1.977 -2.705 1.00 0.00 O ATOM 208 CB THR A 12 -2.946 3.053 -1.210 1.00 0.00 C ATOM 209 OG1 THR A 12 -1.553 2.739 -1.333 1.00 0.00 O ATOM 210 CG2 THR A 12 -3.133 4.154 -0.176 1.00 0.00 C ATOM 0 H THR A 12 -1.870 0.952 -0.373 1.00 0.00 H new ATOM 0 HA THR A 12 -4.468 2.055 -0.051 1.00 0.00 H new ATOM 0 HB THR A 12 -3.324 3.408 -2.169 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.439 1.997 -1.963 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.565 5.035 -0.475 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.190 4.411 -0.105 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.779 3.806 0.794 1.00 0.00 H new ATOM 218 N ASN A 13 -4.221 -0.017 -2.356 1.00 0.00 N ATOM 219 CA ASN A 13 -4.841 -0.657 -3.509 1.00 0.00 C ATOM 220 C ASN A 13 -6.133 -1.370 -3.117 1.00 0.00 C ATOM 221 O ASN A 13 -7.155 -1.227 -3.788 1.00 0.00 O ATOM 222 CB ASN A 13 -3.867 -1.650 -4.146 1.00 0.00 C ATOM 223 CG ASN A 13 -2.562 -0.998 -4.566 1.00 0.00 C ATOM 224 OD1 ASN A 13 -1.506 -1.629 -4.548 1.00 0.00 O ATOM 225 ND2 ASN A 13 -2.628 0.273 -4.949 1.00 0.00 N ATOM 0 H ASN A 13 -3.601 -0.625 -1.820 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.089 0.119 -4.233 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.657 -2.452 -3.439 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.337 -2.107 -5.016 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -1.782 0.762 -5.243 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -3.524 0.760 -4.949 1.00 0.00 H new ATOM 232 N TRP A 14 -6.085 -2.137 -2.029 1.00 0.00 N ATOM 233 CA TRP A 14 -7.264 -2.863 -1.565 1.00 0.00 C ATOM 234 C TRP A 14 -8.050 -2.043 -0.549 1.00 0.00 C ATOM 235 O TRP A 14 -9.280 -2.056 -0.554 1.00 0.00 O ATOM 236 CB TRP A 14 -6.888 -4.226 -0.967 1.00 0.00 C ATOM 237 CG TRP A 14 -5.572 -4.248 -0.248 1.00 0.00 C ATOM 238 CD1 TRP A 14 -4.330 -4.249 -0.812 1.00 0.00 C ATOM 239 CD2 TRP A 14 -5.368 -4.294 1.169 1.00 0.00 C ATOM 240 NE1 TRP A 14 -3.368 -4.283 0.163 1.00 0.00 N ATOM 241 CE2 TRP A 14 -3.978 -4.313 1.389 1.00 0.00 C ATOM 242 CE3 TRP A 14 -6.223 -4.318 2.273 1.00 0.00 C ATOM 243 CZ2 TRP A 14 -3.426 -4.356 2.667 1.00 0.00 C ATOM 244 CZ3 TRP A 14 -5.675 -4.361 3.541 1.00 0.00 C ATOM 245 CH2 TRP A 14 -4.288 -4.379 3.729 1.00 0.00 C ATOM 0 H TRP A 14 -5.251 -2.271 -1.458 1.00 0.00 H new ATOM 0 HA TRP A 14 -7.897 -3.037 -2.436 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -7.671 -4.533 -0.274 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -6.863 -4.965 -1.768 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.133 -4.226 -1.874 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -2.361 -4.286 0.002 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -7.294 -4.303 2.138 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -2.356 -4.371 2.814 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -6.328 -4.381 4.401 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -3.890 -4.412 4.733 1.00 0.00 H new ATOM 256 N LEU A 15 -7.341 -1.321 0.317 1.00 0.00 N ATOM 257 CA LEU A 15 -8.000 -0.493 1.319 1.00 0.00 C ATOM 258 C LEU A 15 -8.869 0.556 0.635 1.00 0.00 C ATOM 259 O LEU A 15 -9.944 0.905 1.125 1.00 0.00 O ATOM 260 CB LEU A 15 -6.969 0.164 2.250 1.00 0.00 C ATOM 261 CG LEU A 15 -6.579 1.603 1.907 1.00 0.00 C ATOM 262 CD1 LEU A 15 -7.559 2.586 2.529 1.00 0.00 C ATOM 263 CD2 LEU A 15 -5.162 1.896 2.377 1.00 0.00 C ATOM 0 H LEU A 15 -6.322 -1.294 0.344 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.640 -1.127 1.933 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.363 0.148 3.266 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.066 -0.447 2.249 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.616 1.720 0.824 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.265 3.604 2.274 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.561 2.391 2.147 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.554 2.468 3.613 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.900 2.924 2.125 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.101 1.760 3.457 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.468 1.214 1.886 1.00 0.00 H new ATOM 275 N TRP A 16 -8.403 1.040 -0.514 1.00 0.00 N ATOM 276 CA TRP A 16 -9.145 2.031 -1.283 1.00 0.00 C ATOM 277 C TRP A 16 -10.423 1.405 -1.820 1.00 0.00 C ATOM 278 O TRP A 16 -11.421 2.089 -2.052 1.00 0.00 O ATOM 279 CB TRP A 16 -8.292 2.555 -2.440 1.00 0.00 C ATOM 280 CG TRP A 16 -8.168 4.048 -2.466 1.00 0.00 C ATOM 281 CD1 TRP A 16 -8.610 4.889 -3.445 1.00 0.00 C ATOM 282 CD2 TRP A 16 -7.558 4.876 -1.469 1.00 0.00 C ATOM 283 NE1 TRP A 16 -8.313 6.190 -3.119 1.00 0.00 N ATOM 284 CE2 TRP A 16 -7.668 6.208 -1.911 1.00 0.00 C ATOM 285 CE3 TRP A 16 -6.932 4.621 -0.246 1.00 0.00 C ATOM 286 CZ2 TRP A 16 -7.173 7.280 -1.173 1.00 0.00 C ATOM 287 CZ3 TRP A 16 -6.441 5.686 0.485 1.00 0.00 C ATOM 288 CH2 TRP A 16 -6.564 7.001 0.020 1.00 0.00 C ATOM 0 H TRP A 16 -7.515 0.761 -0.931 1.00 0.00 H new ATOM 0 HA TRP A 16 -9.398 2.868 -0.633 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -7.296 2.117 -2.373 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -8.726 2.218 -3.382 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -9.119 4.577 -4.345 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -8.536 7.009 -3.684 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -6.834 3.610 0.121 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -7.266 8.295 -1.529 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -5.954 5.501 1.431 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -6.170 7.812 0.615 1.00 0.00 H new ATOM 299 N TYR A 17 -10.378 0.090 -2.001 1.00 0.00 N ATOM 300 CA TYR A 17 -11.518 -0.665 -2.496 1.00 0.00 C ATOM 301 C TYR A 17 -12.481 -0.968 -1.350 1.00 0.00 C ATOM 302 O TYR A 17 -13.679 -1.162 -1.562 1.00 0.00 O ATOM 303 CB TYR A 17 -11.029 -1.962 -3.161 1.00 0.00 C ATOM 304 CG TYR A 17 -11.837 -3.195 -2.813 1.00 0.00 C ATOM 305 CD1 TYR A 17 -12.990 -3.514 -3.519 1.00 0.00 C ATOM 306 CD2 TYR A 17 -11.443 -4.040 -1.783 1.00 0.00 C ATOM 307 CE1 TYR A 17 -13.729 -4.638 -3.206 1.00 0.00 C ATOM 308 CE2 TYR A 17 -12.176 -5.167 -1.465 1.00 0.00 C ATOM 309 CZ TYR A 17 -13.318 -5.462 -2.179 1.00 0.00 C ATOM 310 OH TYR A 17 -14.052 -6.583 -1.866 1.00 0.00 O ATOM 0 H TYR A 17 -9.553 -0.479 -1.809 1.00 0.00 H new ATOM 0 HA TYR A 17 -12.051 -0.074 -3.240 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -11.044 -1.828 -4.243 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -9.991 -2.132 -2.875 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.314 -2.873 -4.326 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -10.549 -3.812 -1.222 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -14.625 -4.871 -3.763 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -11.856 -5.814 -0.661 1.00 0.00 H new ATOM 0 HH TYR A 17 -13.626 -7.055 -1.120 1.00 0.00 H new ATOM 320 N ILE A 18 -11.942 -1.000 -0.134 1.00 0.00 N ATOM 321 CA ILE A 18 -12.740 -1.273 1.055 1.00 0.00 C ATOM 322 C ILE A 18 -13.616 -0.077 1.412 1.00 0.00 C ATOM 323 O ILE A 18 -14.841 -0.185 1.467 1.00 0.00 O ATOM 324 CB ILE A 18 -11.847 -1.620 2.264 1.00 0.00 C ATOM 325 CG1 ILE A 18 -10.960 -2.826 1.946 1.00 0.00 C ATOM 326 CG2 ILE A 18 -12.703 -1.897 3.492 1.00 0.00 C ATOM 327 CD1 ILE A 18 -9.811 -3.007 2.915 1.00 0.00 C ATOM 0 H ILE A 18 -10.952 -0.839 0.053 1.00 0.00 H new ATOM 0 HA ILE A 18 -13.373 -2.129 0.823 1.00 0.00 H new ATOM 0 HB ILE A 18 -11.203 -0.766 2.476 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -11.572 -3.728 1.950 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.560 -2.716 0.938 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -12.059 -2.140 4.337 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -13.295 -1.013 3.730 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -13.369 -2.736 3.290 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.226 -3.881 2.627 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -9.175 -2.122 2.895 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -10.203 -3.149 3.922 1.00 0.00 H new ATOM 339 N LYS A 19 -12.977 1.063 1.655 1.00 0.00 N ATOM 340 CA LYS A 19 -13.693 2.283 2.010 1.00 0.00 C ATOM 341 C LYS A 19 -14.303 2.935 0.774 1.00 0.00 C ATOM 342 O LYS A 19 -14.964 3.984 0.930 1.00 0.00 O ATOM 343 CB LYS A 19 -12.750 3.267 2.703 1.00 0.00 C ATOM 344 CG LYS A 19 -12.465 2.919 4.154 1.00 0.00 C ATOM 345 CD LYS A 19 -11.566 3.957 4.807 1.00 0.00 C ATOM 346 CE LYS A 19 -10.556 3.313 5.744 1.00 0.00 C ATOM 347 NZ LYS A 19 -10.031 2.025 5.199 1.00 0.00 N ATOM 0 H LYS A 19 -11.963 1.167 1.612 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.499 2.016 2.694 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.808 3.302 2.155 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -13.183 4.266 2.656 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -13.403 2.850 4.704 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.991 1.939 4.208 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -11.040 4.520 4.036 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -12.176 4.669 5.363 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.727 4.001 5.912 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.023 3.134 6.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.124 1.800 5.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.713 1.263 5.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.890 2.114 4.172 1.00 0.00 H new HETATM 361 N NH2 A 20 -13.500 3.429 -0.161 1.00 0.00 N TER 364 NH2 A 20