USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=5 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+ 152:sc= 0.00674 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 151:sc= -0.131 (180deg=-0.567) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -2.85! C(o=-2.8!,f=-2.9!) USER MOD Single : A 10 ASN : amide:sc= -0.238 K(o=-0.24,f=0.55) USER MOD Single : A 12 THR OG1 : rot 54:sc= 0.265 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 16.075 0.913 4.993 1.00 0.00 N ATOM 2 CA LYS A 1 16.211 0.872 3.514 1.00 0.00 C ATOM 3 C LYS A 1 14.941 1.367 2.829 1.00 0.00 C ATOM 4 O LYS A 1 13.898 1.513 3.466 1.00 0.00 O ATOM 5 CB LYS A 1 16.510 -0.569 3.094 1.00 0.00 C ATOM 6 CG LYS A 1 17.928 -0.773 2.588 1.00 0.00 C ATOM 7 CD LYS A 1 18.069 -0.346 1.136 1.00 0.00 C ATOM 8 CE LYS A 1 18.958 -1.303 0.359 1.00 0.00 C ATOM 9 NZ LYS A 1 18.369 -2.669 0.283 1.00 0.00 N ATOM 0 H1 LYS A 1 16.681 0.183 5.418 1.00 0.00 H new ATOM 0 H2 LYS A 1 16.364 1.849 5.342 1.00 0.00 H new ATOM 0 H3 LYS A 1 15.084 0.736 5.256 1.00 0.00 H new ATOM 0 HA LYS A 1 17.025 1.530 3.210 1.00 0.00 H new ATOM 0 HB2 LYS A 1 16.338 -1.230 3.944 1.00 0.00 H new ATOM 0 HB3 LYS A 1 15.809 -0.864 2.314 1.00 0.00 H new ATOM 0 HG2 LYS A 1 18.621 -0.202 3.205 1.00 0.00 H new ATOM 0 HG3 LYS A 1 18.203 -1.823 2.688 1.00 0.00 H new ATOM 0 HD2 LYS A 1 17.084 -0.303 0.671 1.00 0.00 H new ATOM 0 HD3 LYS A 1 18.487 0.660 1.090 1.00 0.00 H new ATOM 0 HE2 LYS A 1 19.113 -0.918 -0.649 1.00 0.00 H new ATOM 0 HE3 LYS A 1 19.938 -1.356 0.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 18.684 -3.135 -0.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 18.679 -3.227 1.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 17.331 -2.600 0.284 1.00 0.00 H new ATOM 25 N TRP A 2 15.037 1.625 1.528 1.00 0.00 N ATOM 26 CA TRP A 2 13.894 2.105 0.757 1.00 0.00 C ATOM 27 C TRP A 2 12.915 0.970 0.472 1.00 0.00 C ATOM 28 O TRP A 2 11.879 1.176 -0.159 1.00 0.00 O ATOM 29 CB TRP A 2 14.364 2.737 -0.556 1.00 0.00 C ATOM 30 CG TRP A 2 14.803 1.734 -1.579 1.00 0.00 C ATOM 31 CD1 TRP A 2 16.027 1.135 -1.667 1.00 0.00 C ATOM 32 CD2 TRP A 2 14.020 1.209 -2.657 1.00 0.00 C ATOM 33 NE1 TRP A 2 16.052 0.270 -2.735 1.00 0.00 N ATOM 34 CE2 TRP A 2 14.831 0.298 -3.358 1.00 0.00 C ATOM 35 CE3 TRP A 2 12.710 1.421 -3.098 1.00 0.00 C ATOM 36 CZ2 TRP A 2 14.375 -0.399 -4.473 1.00 0.00 C ATOM 37 CZ3 TRP A 2 12.259 0.729 -4.205 1.00 0.00 C ATOM 38 CH2 TRP A 2 13.090 -0.172 -4.882 1.00 0.00 C ATOM 0 H TRP A 2 15.893 1.510 0.986 1.00 0.00 H new ATOM 0 HA TRP A 2 13.380 2.862 1.349 1.00 0.00 H new ATOM 0 HB2 TRP A 2 13.554 3.337 -0.971 1.00 0.00 H new ATOM 0 HB3 TRP A 2 15.190 3.417 -0.347 1.00 0.00 H new ATOM 0 HD1 TRP A 2 16.854 1.315 -0.996 1.00 0.00 H new ATOM 0 HE1 TRP A 2 16.849 -0.300 -3.018 1.00 0.00 H new ATOM 0 HE3 TRP A 2 12.062 2.114 -2.582 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 15.014 -1.095 -4.997 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 11.249 0.885 -4.554 1.00 0.00 H new ATOM 0 HH2 TRP A 2 12.708 -0.698 -5.744 1.00 0.00 H new ATOM 49 N ALA A 3 13.247 -0.226 0.945 1.00 0.00 N ATOM 50 CA ALA A 3 12.394 -1.390 0.743 1.00 0.00 C ATOM 51 C ALA A 3 11.226 -1.391 1.725 1.00 0.00 C ATOM 52 O ALA A 3 10.703 -2.447 2.080 1.00 0.00 O ATOM 53 CB ALA A 3 13.206 -2.669 0.883 1.00 0.00 C ATOM 0 H ALA A 3 14.101 -0.414 1.471 1.00 0.00 H new ATOM 0 HA ALA A 3 11.986 -1.341 -0.266 1.00 0.00 H new ATOM 0 HB1 ALA A 3 12.557 -3.531 0.730 1.00 0.00 H new ATOM 0 HB2 ALA A 3 14.002 -2.678 0.139 1.00 0.00 H new ATOM 0 HB3 ALA A 3 13.642 -2.716 1.881 1.00 0.00 H new ATOM 59 N SER A 4 10.823 -0.200 2.161 1.00 0.00 N ATOM 60 CA SER A 4 9.718 -0.065 3.103 1.00 0.00 C ATOM 61 C SER A 4 8.724 0.994 2.635 1.00 0.00 C ATOM 62 O SER A 4 8.127 1.700 3.449 1.00 0.00 O ATOM 63 CB SER A 4 10.248 0.293 4.493 1.00 0.00 C ATOM 64 OG SER A 4 10.424 -0.868 5.287 1.00 0.00 O ATOM 0 H SER A 4 11.245 0.684 1.877 1.00 0.00 H new ATOM 0 HA SER A 4 9.199 -1.022 3.154 1.00 0.00 H new ATOM 0 HB2 SER A 4 11.197 0.820 4.399 1.00 0.00 H new ATOM 0 HB3 SER A 4 9.553 0.973 4.986 1.00 0.00 H new ATOM 0 HG SER A 4 10.765 -0.612 6.169 1.00 0.00 H new ATOM 70 N LEU A 5 8.546 1.098 1.321 1.00 0.00 N ATOM 71 CA LEU A 5 7.618 2.070 0.752 1.00 0.00 C ATOM 72 C LEU A 5 6.638 1.394 -0.202 1.00 0.00 C ATOM 73 O LEU A 5 5.748 2.043 -0.753 1.00 0.00 O ATOM 74 CB LEU A 5 8.380 3.182 0.022 1.00 0.00 C ATOM 75 CG LEU A 5 9.180 2.735 -1.205 1.00 0.00 C ATOM 76 CD1 LEU A 5 8.342 2.862 -2.469 1.00 0.00 C ATOM 77 CD2 LEU A 5 10.456 3.554 -1.333 1.00 0.00 C ATOM 0 H LEU A 5 9.031 0.523 0.632 1.00 0.00 H new ATOM 0 HA LEU A 5 7.053 2.512 1.572 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.666 3.944 -0.289 1.00 0.00 H new ATOM 0 HB3 LEU A 5 9.063 3.654 0.728 1.00 0.00 H new ATOM 0 HG LEU A 5 9.449 1.687 -1.075 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.929 2.539 -3.329 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.454 2.237 -2.381 1.00 0.00 H new ATOM 0 HD13 LEU A 5 8.042 3.901 -2.604 1.00 0.00 H new ATOM 0 HD21 LEU A 5 11.014 3.224 -2.210 1.00 0.00 H new ATOM 0 HD22 LEU A 5 10.202 4.609 -1.440 1.00 0.00 H new ATOM 0 HD23 LEU A 5 11.068 3.416 -0.441 1.00 0.00 H new ATOM 89 N TRP A 6 6.806 0.089 -0.394 1.00 0.00 N ATOM 90 CA TRP A 6 5.933 -0.668 -1.283 1.00 0.00 C ATOM 91 C TRP A 6 4.907 -1.473 -0.488 1.00 0.00 C ATOM 92 O TRP A 6 3.781 -1.675 -0.941 1.00 0.00 O ATOM 93 CB TRP A 6 6.760 -1.597 -2.185 1.00 0.00 C ATOM 94 CG TRP A 6 7.115 -2.910 -1.549 1.00 0.00 C ATOM 95 CD1 TRP A 6 8.284 -3.226 -0.917 1.00 0.00 C ATOM 96 CD2 TRP A 6 6.296 -4.084 -1.487 1.00 0.00 C ATOM 97 NE1 TRP A 6 8.240 -4.523 -0.465 1.00 0.00 N ATOM 98 CE2 TRP A 6 7.030 -5.071 -0.803 1.00 0.00 C ATOM 99 CE3 TRP A 6 5.011 -4.395 -1.943 1.00 0.00 C ATOM 100 CZ2 TRP A 6 6.521 -6.345 -0.563 1.00 0.00 C ATOM 101 CZ3 TRP A 6 4.507 -5.659 -1.705 1.00 0.00 C ATOM 102 CH2 TRP A 6 5.261 -6.621 -1.020 1.00 0.00 C ATOM 0 H TRP A 6 7.537 -0.464 0.053 1.00 0.00 H new ATOM 0 HA TRP A 6 5.394 0.041 -1.912 1.00 0.00 H new ATOM 0 HB2 TRP A 6 6.201 -1.788 -3.101 1.00 0.00 H new ATOM 0 HB3 TRP A 6 7.678 -1.084 -2.472 1.00 0.00 H new ATOM 0 HD1 TRP A 6 9.121 -2.555 -0.791 1.00 0.00 H new ATOM 0 HE1 TRP A 6 8.987 -5.000 0.040 1.00 0.00 H new ATOM 0 HE3 TRP A 6 4.423 -3.660 -2.472 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 7.100 -7.088 -0.035 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.516 -5.910 -2.053 1.00 0.00 H new ATOM 0 HH2 TRP A 6 4.839 -7.600 -0.849 1.00 0.00 H new ATOM 113 N ASN A 7 5.309 -1.936 0.694 1.00 0.00 N ATOM 114 CA ASN A 7 4.426 -2.728 1.548 1.00 0.00 C ATOM 115 C ASN A 7 3.122 -1.989 1.825 1.00 0.00 C ATOM 116 O ASN A 7 2.108 -2.604 2.151 1.00 0.00 O ATOM 117 CB ASN A 7 5.116 -3.077 2.870 1.00 0.00 C ATOM 118 CG ASN A 7 6.422 -2.332 3.064 1.00 0.00 C ATOM 119 OD1 ASN A 7 7.497 -2.932 3.076 1.00 0.00 O ATOM 120 ND2 ASN A 7 6.335 -1.016 3.218 1.00 0.00 N ATOM 0 H ASN A 7 6.239 -1.777 1.082 1.00 0.00 H new ATOM 0 HA ASN A 7 4.196 -3.651 1.016 1.00 0.00 H new ATOM 0 HB2 ASN A 7 4.445 -2.846 3.697 1.00 0.00 H new ATOM 0 HB3 ASN A 7 5.306 -4.150 2.904 1.00 0.00 H new ATOM 0 HD21 ASN A 7 7.180 -0.461 3.353 1.00 0.00 H new ATOM 0 HD22 ASN A 7 5.423 -0.560 3.201 1.00 0.00 H new ATOM 127 N TRP A 8 3.157 -0.669 1.687 1.00 0.00 N ATOM 128 CA TRP A 8 1.978 0.157 1.916 1.00 0.00 C ATOM 129 C TRP A 8 1.425 0.682 0.594 1.00 0.00 C ATOM 130 O TRP A 8 0.235 0.971 0.477 1.00 0.00 O ATOM 131 CB TRP A 8 2.320 1.319 2.859 1.00 0.00 C ATOM 132 CG TRP A 8 2.517 2.631 2.162 1.00 0.00 C ATOM 133 CD1 TRP A 8 3.691 3.144 1.698 1.00 0.00 C ATOM 134 CD2 TRP A 8 1.506 3.594 1.850 1.00 0.00 C ATOM 135 NE1 TRP A 8 3.473 4.372 1.119 1.00 0.00 N ATOM 136 CE2 TRP A 8 2.138 4.669 1.200 1.00 0.00 C ATOM 137 CE3 TRP A 8 0.128 3.648 2.058 1.00 0.00 C ATOM 138 CZ2 TRP A 8 1.435 5.787 0.757 1.00 0.00 C ATOM 139 CZ3 TRP A 8 -0.569 4.755 1.619 1.00 0.00 C ATOM 140 CH2 TRP A 8 0.085 5.813 0.975 1.00 0.00 C ATOM 0 H TRP A 8 3.991 -0.147 1.417 1.00 0.00 H new ATOM 0 HA TRP A 8 1.209 -0.457 2.386 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.521 1.425 3.593 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.228 1.072 3.410 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.652 2.657 1.774 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.188 4.965 0.698 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.385 2.837 2.554 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.938 6.603 0.260 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.636 4.807 1.775 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.488 6.666 0.644 1.00 0.00 H new ATOM 151 N PHE A 9 2.303 0.801 -0.396 1.00 0.00 N ATOM 152 CA PHE A 9 1.913 1.290 -1.712 1.00 0.00 C ATOM 153 C PHE A 9 0.872 0.374 -2.343 1.00 0.00 C ATOM 154 O PHE A 9 0.054 0.812 -3.152 1.00 0.00 O ATOM 155 CB PHE A 9 3.141 1.390 -2.616 1.00 0.00 C ATOM 156 CG PHE A 9 3.143 2.603 -3.501 1.00 0.00 C ATOM 157 CD1 PHE A 9 3.679 3.800 -3.055 1.00 0.00 C ATOM 158 CD2 PHE A 9 2.611 2.545 -4.779 1.00 0.00 C ATOM 159 CE1 PHE A 9 3.685 4.918 -3.867 1.00 0.00 C ATOM 160 CE2 PHE A 9 2.614 3.660 -5.596 1.00 0.00 C ATOM 161 CZ PHE A 9 3.152 4.848 -5.140 1.00 0.00 C ATOM 0 H PHE A 9 3.292 0.565 -0.311 1.00 0.00 H new ATOM 0 HA PHE A 9 1.472 2.280 -1.595 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.037 1.402 -1.996 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.196 0.497 -3.239 1.00 0.00 H new ATOM 0 HD1 PHE A 9 4.097 3.860 -2.061 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.189 1.619 -5.141 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.106 5.845 -3.507 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.196 3.603 -6.590 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.156 5.720 -5.777 1.00 0.00 H new ATOM 171 N ASN A 10 0.908 -0.899 -1.965 1.00 0.00 N ATOM 172 CA ASN A 10 -0.033 -1.878 -2.491 1.00 0.00 C ATOM 173 C ASN A 10 -1.290 -1.936 -1.632 1.00 0.00 C ATOM 174 O ASN A 10 -2.299 -2.516 -2.029 1.00 0.00 O ATOM 175 CB ASN A 10 0.618 -3.261 -2.561 1.00 0.00 C ATOM 176 CG ASN A 10 0.889 -3.843 -1.187 1.00 0.00 C ATOM 177 OD1 ASN A 10 1.892 -3.521 -0.551 1.00 0.00 O ATOM 178 ND2 ASN A 10 -0.007 -4.704 -0.721 1.00 0.00 N ATOM 0 H ASN A 10 1.579 -1.276 -1.296 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.315 -1.569 -3.498 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.031 -3.937 -3.117 1.00 0.00 H new ATOM 0 HB3 ASN A 10 1.555 -3.191 -3.114 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.122 -5.127 0.198 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.825 -4.943 -1.282 1.00 0.00 H new ATOM 185 N ILE A 11 -1.219 -1.326 -0.454 1.00 0.00 N ATOM 186 CA ILE A 11 -2.352 -1.303 0.464 1.00 0.00 C ATOM 187 C ILE A 11 -3.402 -0.299 0.009 1.00 0.00 C ATOM 188 O ILE A 11 -4.598 -0.506 0.204 1.00 0.00 O ATOM 189 CB ILE A 11 -1.914 -0.961 1.903 1.00 0.00 C ATOM 190 CG1 ILE A 11 -0.764 -1.875 2.336 1.00 0.00 C ATOM 191 CG2 ILE A 11 -3.094 -1.089 2.858 1.00 0.00 C ATOM 192 CD1 ILE A 11 -0.343 -1.687 3.779 1.00 0.00 C ATOM 0 H ILE A 11 -0.389 -0.841 -0.112 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.782 -2.305 0.459 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.562 0.070 1.930 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.061 -2.913 2.186 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.095 -1.693 1.690 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.771 -0.845 3.870 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.884 -0.403 2.554 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.472 -2.111 2.834 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.475 -2.369 4.011 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.013 -0.659 3.931 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.188 -1.898 4.435 1.00 0.00 H new ATOM 204 N THR A 12 -2.948 0.788 -0.607 1.00 0.00 N ATOM 205 CA THR A 12 -3.852 1.823 -1.097 1.00 0.00 C ATOM 206 C THR A 12 -4.747 1.290 -2.212 1.00 0.00 C ATOM 207 O THR A 12 -5.607 2.006 -2.723 1.00 0.00 O ATOM 208 CB THR A 12 -3.073 3.043 -1.621 1.00 0.00 C ATOM 209 OG1 THR A 12 -1.714 2.679 -1.892 1.00 0.00 O ATOM 210 CG2 THR A 12 -3.107 4.180 -0.611 1.00 0.00 C ATOM 0 H THR A 12 -1.960 0.975 -0.779 1.00 0.00 H new ATOM 0 HA THR A 12 -4.471 2.129 -0.253 1.00 0.00 H new ATOM 0 HB THR A 12 -3.548 3.381 -2.542 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.696 1.904 -2.491 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.550 5.031 -1.003 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.141 4.475 -0.430 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.655 3.850 0.324 1.00 0.00 H new ATOM 218 N ASN A 13 -4.536 0.032 -2.587 1.00 0.00 N ATOM 219 CA ASN A 13 -5.323 -0.593 -3.643 1.00 0.00 C ATOM 220 C ASN A 13 -6.556 -1.292 -3.075 1.00 0.00 C ATOM 221 O ASN A 13 -7.671 -1.076 -3.551 1.00 0.00 O ATOM 222 CB ASN A 13 -4.466 -1.593 -4.422 1.00 0.00 C ATOM 223 CG ASN A 13 -3.972 -1.027 -5.739 1.00 0.00 C ATOM 224 OD1 ASN A 13 -4.237 -1.582 -6.805 1.00 0.00 O ATOM 225 ND2 ASN A 13 -3.248 0.084 -5.670 1.00 0.00 N ATOM 0 H ASN A 13 -3.827 -0.574 -2.175 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.660 0.193 -4.319 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.611 -1.887 -3.813 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.048 -2.495 -4.612 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -2.887 0.511 -6.523 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -3.053 0.510 -4.764 1.00 0.00 H new ATOM 232 N TRP A 14 -6.357 -2.130 -2.058 1.00 0.00 N ATOM 233 CA TRP A 14 -7.471 -2.848 -1.442 1.00 0.00 C ATOM 234 C TRP A 14 -8.086 -2.036 -0.309 1.00 0.00 C ATOM 235 O TRP A 14 -9.308 -1.990 -0.167 1.00 0.00 O ATOM 236 CB TRP A 14 -7.041 -4.227 -0.928 1.00 0.00 C ATOM 237 CG TRP A 14 -5.666 -4.268 -0.334 1.00 0.00 C ATOM 238 CD1 TRP A 14 -4.483 -4.249 -1.009 1.00 0.00 C ATOM 239 CD2 TRP A 14 -5.334 -4.358 1.057 1.00 0.00 C ATOM 240 NE1 TRP A 14 -3.434 -4.310 -0.127 1.00 0.00 N ATOM 241 CE2 TRP A 14 -3.929 -4.380 1.148 1.00 0.00 C ATOM 242 CE3 TRP A 14 -6.086 -4.417 2.233 1.00 0.00 C ATOM 243 CZ2 TRP A 14 -3.264 -4.460 2.369 1.00 0.00 C ATOM 244 CZ3 TRP A 14 -5.424 -4.497 3.444 1.00 0.00 C ATOM 245 CH2 TRP A 14 -4.025 -4.518 3.504 1.00 0.00 C ATOM 0 H TRP A 14 -5.444 -2.327 -1.647 1.00 0.00 H new ATOM 0 HA TRP A 14 -8.224 -2.995 -2.216 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -7.757 -4.560 -0.177 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -7.088 -4.939 -1.752 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.385 -4.194 -2.083 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -2.446 -4.304 -0.380 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -7.165 -4.400 2.197 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -2.185 -4.476 2.418 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -5.995 -4.544 4.359 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -3.537 -4.581 4.466 1.00 0.00 H new ATOM 256 N LEU A 15 -7.242 -1.390 0.492 1.00 0.00 N ATOM 257 CA LEU A 15 -7.730 -0.576 1.600 1.00 0.00 C ATOM 258 C LEU A 15 -8.690 0.487 1.075 1.00 0.00 C ATOM 259 O LEU A 15 -9.692 0.806 1.714 1.00 0.00 O ATOM 260 CB LEU A 15 -6.560 0.066 2.363 1.00 0.00 C ATOM 261 CG LEU A 15 -6.254 1.524 2.015 1.00 0.00 C ATOM 262 CD1 LEU A 15 -7.122 2.466 2.835 1.00 0.00 C ATOM 263 CD2 LEU A 15 -4.782 1.831 2.242 1.00 0.00 C ATOM 0 H LEU A 15 -6.227 -1.414 0.396 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.267 -1.217 2.299 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.771 0.004 3.431 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.664 -0.527 2.180 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.481 1.676 0.960 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.888 3.498 2.572 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.173 2.267 2.626 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.928 2.309 3.896 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.584 2.873 1.989 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.531 1.658 3.289 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.174 1.183 1.611 1.00 0.00 H new ATOM 275 N TRP A 16 -8.379 1.019 -0.106 1.00 0.00 N ATOM 276 CA TRP A 16 -9.218 2.031 -0.734 1.00 0.00 C ATOM 277 C TRP A 16 -10.570 1.432 -1.096 1.00 0.00 C ATOM 278 O TRP A 16 -11.599 2.105 -1.047 1.00 0.00 O ATOM 279 CB TRP A 16 -8.538 2.578 -1.991 1.00 0.00 C ATOM 280 CG TRP A 16 -8.435 4.072 -2.014 1.00 0.00 C ATOM 281 CD1 TRP A 16 -9.051 4.921 -2.886 1.00 0.00 C ATOM 282 CD2 TRP A 16 -7.665 4.893 -1.128 1.00 0.00 C ATOM 283 NE1 TRP A 16 -8.715 6.222 -2.595 1.00 0.00 N ATOM 284 CE2 TRP A 16 -7.865 6.230 -1.520 1.00 0.00 C ATOM 285 CE3 TRP A 16 -6.828 4.627 -0.041 1.00 0.00 C ATOM 286 CZ2 TRP A 16 -7.258 7.297 -0.863 1.00 0.00 C ATOM 287 CZ3 TRP A 16 -6.225 5.687 0.610 1.00 0.00 C ATOM 288 CH2 TRP A 16 -6.443 7.008 0.198 1.00 0.00 C ATOM 0 H TRP A 16 -7.551 0.764 -0.645 1.00 0.00 H new ATOM 0 HA TRP A 16 -9.366 2.850 -0.030 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -7.538 2.152 -2.068 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -9.094 2.247 -2.868 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -9.707 4.616 -3.688 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -9.044 7.046 -3.097 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -6.655 3.612 0.285 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -7.424 8.316 -1.179 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -5.575 5.493 1.450 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -5.958 7.815 0.728 1.00 0.00 H new ATOM 299 N TYR A 17 -10.550 0.152 -1.451 1.00 0.00 N ATOM 300 CA TYR A 17 -11.762 -0.567 -1.815 1.00 0.00 C ATOM 301 C TYR A 17 -12.599 -0.852 -0.569 1.00 0.00 C ATOM 302 O TYR A 17 -13.817 -1.019 -0.647 1.00 0.00 O ATOM 303 CB TYR A 17 -11.392 -1.868 -2.548 1.00 0.00 C ATOM 304 CG TYR A 17 -12.145 -3.096 -2.082 1.00 0.00 C ATOM 305 CD1 TYR A 17 -13.367 -3.442 -2.646 1.00 0.00 C ATOM 306 CD2 TYR A 17 -11.629 -3.912 -1.082 1.00 0.00 C ATOM 307 CE1 TYR A 17 -14.054 -4.565 -2.225 1.00 0.00 C ATOM 308 CE2 TYR A 17 -12.310 -5.036 -0.657 1.00 0.00 C ATOM 309 CZ TYR A 17 -13.521 -5.358 -1.232 1.00 0.00 C ATOM 310 OH TYR A 17 -14.201 -6.478 -0.812 1.00 0.00 O ATOM 0 H TYR A 17 -9.700 -0.411 -1.494 1.00 0.00 H new ATOM 0 HA TYR A 17 -12.361 0.047 -2.487 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -11.572 -1.731 -3.614 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.324 -2.046 -2.426 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.787 -2.824 -3.426 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -10.680 -3.663 -0.630 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -15.004 -4.820 -2.672 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -11.896 -5.659 0.122 1.00 0.00 H new ATOM 0 HH TYR A 17 -13.689 -6.927 -0.107 1.00 0.00 H new ATOM 320 N ILE A 18 -11.931 -0.896 0.581 1.00 0.00 N ATOM 321 CA ILE A 18 -12.599 -1.151 1.852 1.00 0.00 C ATOM 322 C ILE A 18 -13.333 0.093 2.343 1.00 0.00 C ATOM 323 O ILE A 18 -14.416 0.001 2.922 1.00 0.00 O ATOM 324 CB ILE A 18 -11.594 -1.600 2.932 1.00 0.00 C ATOM 325 CG1 ILE A 18 -10.829 -2.840 2.463 1.00 0.00 C ATOM 326 CG2 ILE A 18 -12.311 -1.879 4.246 1.00 0.00 C ATOM 327 CD1 ILE A 18 -9.563 -3.102 3.249 1.00 0.00 C ATOM 0 H ILE A 18 -10.923 -0.758 0.657 1.00 0.00 H new ATOM 0 HA ILE A 18 -13.319 -1.951 1.680 1.00 0.00 H new ATOM 0 HB ILE A 18 -10.879 -0.794 3.097 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -11.481 -3.710 2.540 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.575 -2.724 1.409 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -11.586 -2.195 4.996 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -12.814 -0.973 4.586 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -13.047 -2.669 4.098 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.073 -3.995 2.862 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.891 -2.249 3.152 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -9.811 -3.251 4.300 1.00 0.00 H new ATOM 339 N LYS A 19 -12.733 1.257 2.109 1.00 0.00 N ATOM 340 CA LYS A 19 -13.326 2.522 2.528 1.00 0.00 C ATOM 341 C LYS A 19 -14.129 3.148 1.393 1.00 0.00 C ATOM 342 O LYS A 19 -15.364 2.966 1.377 1.00 0.00 O ATOM 343 CB LYS A 19 -12.237 3.490 2.993 1.00 0.00 C ATOM 344 CG LYS A 19 -11.308 2.902 4.042 1.00 0.00 C ATOM 345 CD LYS A 19 -11.314 3.729 5.317 1.00 0.00 C ATOM 346 CE LYS A 19 -9.915 4.200 5.680 1.00 0.00 C ATOM 347 NZ LYS A 19 -9.189 3.197 6.515 1.00 0.00 N ATOM 0 H LYS A 19 -11.837 1.350 1.631 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.002 2.321 3.359 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.647 3.801 2.131 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -12.708 4.386 3.398 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.613 1.880 4.268 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.294 2.851 3.645 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -11.968 4.592 5.190 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -11.724 3.136 6.135 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.349 4.392 4.769 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.979 5.144 6.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.239 3.556 6.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.716 3.032 7.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.105 2.303 5.990 1.00 0.00 H new HETATM 361 N NH2 A 20 -14.159 2.545 0.210 1.00 0.00 N TER 364 NH2 A 20