USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 160 hydrogens (5 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -129:sc= -0.686 (180deg=-1.84!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -2.919 13.898 -2.909 1.00 0.00 C HETATM 2 O ACE A 1 -3.359 12.768 -3.020 1.00 0.00 O HETATM 3 CH3 ACE A 1 -3.832 15.077 -2.568 1.00 0.00 C HETATM 0 H1 ACE A 1 -3.503 15.534 -1.635 1.00 0.00 H new HETATM 0 H2 ACE A 1 -3.788 15.815 -3.369 1.00 0.00 H new HETATM 0 H3 ACE A 1 -4.857 14.723 -2.457 1.00 0.00 H new ATOM 7 N ASP A 2 -1.649 14.145 -3.075 1.00 0.00 N ATOM 8 CA ASP A 2 -0.719 13.035 -3.404 1.00 0.00 C ATOM 9 C ASP A 2 -0.552 12.130 -2.201 1.00 0.00 C ATOM 10 O ASP A 2 -0.405 10.931 -2.327 1.00 0.00 O ATOM 11 CB ASP A 2 0.602 13.704 -3.771 1.00 0.00 C ATOM 12 CG ASP A 2 1.005 13.300 -5.189 1.00 0.00 C ATOM 13 OD1 ASP A 2 0.400 12.383 -5.716 1.00 0.00 O ATOM 14 OD2 ASP A 2 1.913 13.916 -5.723 1.00 0.00 O ATOM 0 H ASP A 2 -1.218 15.066 -2.997 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.088 12.415 -4.221 1.00 0.00 H new ATOM 0 HB2 ASP A 2 0.503 14.787 -3.705 1.00 0.00 H new ATOM 0 HB3 ASP A 2 1.378 13.411 -3.064 1.00 0.00 H new ATOM 19 N TRP A 3 -0.608 12.682 -1.033 1.00 0.00 N ATOM 20 CA TRP A 3 -0.489 11.834 0.166 1.00 0.00 C ATOM 21 C TRP A 3 -1.637 10.811 0.132 1.00 0.00 C ATOM 22 O TRP A 3 -1.575 9.771 0.739 1.00 0.00 O ATOM 23 CB TRP A 3 -0.706 12.780 1.353 1.00 0.00 C ATOM 24 CG TRP A 3 -2.133 12.619 1.704 1.00 0.00 C ATOM 25 CD1 TRP A 3 -3.143 13.246 1.092 1.00 0.00 C ATOM 26 CD2 TRP A 3 -2.722 11.651 2.605 1.00 0.00 C ATOM 27 NE1 TRP A 3 -4.331 12.768 1.606 1.00 0.00 N ATOM 28 CE2 TRP A 3 -4.116 11.774 2.545 1.00 0.00 C ATOM 29 CE3 TRP A 3 -2.175 10.706 3.480 1.00 0.00 C ATOM 30 CZ2 TRP A 3 -4.948 10.970 3.316 1.00 0.00 C ATOM 31 CZ3 TRP A 3 -3.006 9.895 4.265 1.00 0.00 C ATOM 32 CH2 TRP A 3 -4.394 10.024 4.179 1.00 0.00 C ATOM 0 H TRP A 3 -0.730 13.679 -0.858 1.00 0.00 H new ATOM 0 HA TRP A 3 0.467 11.314 0.227 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -0.060 12.519 2.191 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.478 13.811 1.084 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.045 14.000 0.325 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.253 13.105 1.329 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.103 10.601 3.551 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -6.020 11.077 3.247 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -2.572 9.169 4.937 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -5.035 9.394 4.778 1.00 0.00 H new ATOM 43 N LEU A 4 -2.720 11.162 -0.530 1.00 0.00 N ATOM 44 CA LEU A 4 -3.900 10.262 -0.566 1.00 0.00 C ATOM 45 C LEU A 4 -3.583 9.082 -1.440 1.00 0.00 C ATOM 46 O LEU A 4 -3.638 7.947 -1.008 1.00 0.00 O ATOM 47 CB LEU A 4 -5.037 11.090 -1.139 1.00 0.00 C ATOM 48 CG LEU A 4 -6.111 11.231 -0.065 1.00 0.00 C ATOM 49 CD1 LEU A 4 -6.822 12.579 -0.222 1.00 0.00 C ATOM 50 CD2 LEU A 4 -7.129 10.099 -0.216 1.00 0.00 C ATOM 0 H LEU A 4 -2.828 12.036 -1.044 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.171 9.877 0.417 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.675 12.071 -1.446 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -5.448 10.609 -2.027 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.648 11.179 0.920 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.589 12.678 0.546 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.098 13.387 -0.117 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.286 12.633 -1.207 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.898 10.197 0.550 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.590 10.154 -1.202 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.625 9.139 -0.104 1.00 0.00 H new ATOM 62 N LYS A 5 -3.168 9.327 -2.649 1.00 0.00 N ATOM 63 CA LYS A 5 -2.759 8.181 -3.488 1.00 0.00 C ATOM 64 C LYS A 5 -1.737 7.429 -2.633 1.00 0.00 C ATOM 65 O LYS A 5 -1.560 6.230 -2.726 1.00 0.00 O ATOM 66 CB LYS A 5 -2.152 8.794 -4.763 1.00 0.00 C ATOM 67 CG LYS A 5 -0.622 8.823 -4.687 1.00 0.00 C ATOM 68 CD LYS A 5 -0.070 7.446 -5.060 1.00 0.00 C ATOM 69 CE LYS A 5 0.201 7.399 -6.566 1.00 0.00 C ATOM 70 NZ LYS A 5 -0.193 6.025 -6.984 1.00 0.00 N ATOM 0 H LYS A 5 -3.097 10.248 -3.081 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.550 7.494 -3.788 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.465 8.216 -5.633 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.532 9.807 -4.900 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.227 9.581 -5.364 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -0.302 9.096 -3.681 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.849 7.248 -4.507 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -0.782 6.669 -4.783 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -0.379 8.155 -7.096 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.251 7.593 -6.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.036 5.915 -8.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.381 5.327 -6.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -1.199 5.872 -6.770 1.00 0.00 H new ATOM 84 N ALA A 6 -1.101 8.174 -1.757 1.00 0.00 N ATOM 85 CA ALA A 6 -0.118 7.591 -0.819 1.00 0.00 C ATOM 86 C ALA A 6 -0.832 6.736 0.247 1.00 0.00 C ATOM 87 O ALA A 6 -0.369 5.666 0.584 1.00 0.00 O ATOM 88 CB ALA A 6 0.562 8.798 -0.183 1.00 0.00 C ATOM 0 H ALA A 6 -1.233 9.181 -1.660 1.00 0.00 H new ATOM 0 HA ALA A 6 0.594 6.931 -1.314 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.312 8.459 0.532 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.043 9.395 -0.958 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.182 9.405 0.333 1.00 0.00 H new ATOM 94 N PHE A 7 -1.959 7.175 0.788 1.00 0.00 N ATOM 95 CA PHE A 7 -2.643 6.339 1.811 1.00 0.00 C ATOM 96 C PHE A 7 -3.238 5.099 1.150 1.00 0.00 C ATOM 97 O PHE A 7 -3.400 4.070 1.772 1.00 0.00 O ATOM 98 CB PHE A 7 -3.743 7.223 2.390 1.00 0.00 C ATOM 99 CG PHE A 7 -4.163 6.680 3.733 1.00 0.00 C ATOM 100 CD1 PHE A 7 -3.218 6.536 4.755 1.00 0.00 C ATOM 101 CD2 PHE A 7 -5.495 6.314 3.955 1.00 0.00 C ATOM 102 CE1 PHE A 7 -3.603 6.027 6.000 1.00 0.00 C ATOM 103 CE2 PHE A 7 -5.883 5.804 5.200 1.00 0.00 C ATOM 104 CZ PHE A 7 -4.937 5.661 6.223 1.00 0.00 C ATOM 0 H PHE A 7 -2.416 8.059 0.563 1.00 0.00 H new ATOM 0 HA PHE A 7 -1.960 5.994 2.588 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -3.385 8.247 2.495 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -4.597 7.251 1.713 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -2.190 6.818 4.582 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.224 6.425 3.166 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.873 5.916 6.788 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.911 5.521 5.371 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.236 5.269 7.184 1.00 0.00 H new ATOM 114 N TYR A 8 -3.553 5.185 -0.112 1.00 0.00 N ATOM 115 CA TYR A 8 -4.123 4.009 -0.815 1.00 0.00 C ATOM 116 C TYR A 8 -3.041 2.944 -0.987 1.00 0.00 C ATOM 117 O TYR A 8 -3.293 1.761 -0.875 1.00 0.00 O ATOM 118 CB TYR A 8 -4.580 4.538 -2.169 1.00 0.00 C ATOM 119 CG TYR A 8 -5.957 4.003 -2.472 1.00 0.00 C ATOM 120 CD1 TYR A 8 -6.108 2.698 -2.954 1.00 0.00 C ATOM 121 CD2 TYR A 8 -7.082 4.811 -2.271 1.00 0.00 C ATOM 122 CE1 TYR A 8 -7.385 2.200 -3.233 1.00 0.00 C ATOM 123 CE2 TYR A 8 -8.360 4.314 -2.551 1.00 0.00 C ATOM 124 CZ TYR A 8 -8.512 3.009 -3.032 1.00 0.00 C ATOM 125 OH TYR A 8 -9.773 2.519 -3.307 1.00 0.00 O ATOM 0 H TYR A 8 -3.439 6.021 -0.685 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.946 3.549 -0.267 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.594 5.628 -2.161 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.880 4.234 -2.947 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.239 2.076 -3.110 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.964 5.818 -1.900 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.503 1.192 -3.603 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -9.228 4.937 -2.396 1.00 0.00 H new ATOM 0 HH TYR A 8 -10.442 3.208 -3.111 1.00 0.00 H new ATOM 135 N ASP A 9 -1.833 3.360 -1.255 1.00 0.00 N ATOM 136 CA ASP A 9 -0.728 2.383 -1.434 1.00 0.00 C ATOM 137 C ASP A 9 -0.343 1.766 -0.090 1.00 0.00 C ATOM 138 O ASP A 9 -0.096 0.580 0.008 1.00 0.00 O ATOM 139 CB ASP A 9 0.427 3.193 -2.013 1.00 0.00 C ATOM 140 CG ASP A 9 0.642 2.805 -3.477 1.00 0.00 C ATOM 141 OD1 ASP A 9 0.169 1.750 -3.866 1.00 0.00 O ATOM 142 OD2 ASP A 9 1.274 3.572 -4.186 1.00 0.00 O ATOM 0 H ASP A 9 -1.566 4.339 -1.358 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.008 1.556 -2.087 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.211 4.259 -1.937 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.336 3.010 -1.440 1.00 0.00 H new ATOM 147 N LYS A 10 -0.300 2.555 0.948 1.00 0.00 N ATOM 148 CA LYS A 10 0.052 1.998 2.278 1.00 0.00 C ATOM 149 C LYS A 10 -1.083 1.091 2.753 1.00 0.00 C ATOM 150 O LYS A 10 -0.879 0.153 3.501 1.00 0.00 O ATOM 151 CB LYS A 10 0.201 3.206 3.205 1.00 0.00 C ATOM 152 CG LYS A 10 0.209 2.732 4.660 1.00 0.00 C ATOM 153 CD LYS A 10 1.097 3.657 5.495 1.00 0.00 C ATOM 154 CE LYS A 10 2.565 3.422 5.128 1.00 0.00 C ATOM 155 NZ LYS A 10 2.965 4.632 4.357 1.00 0.00 N ATOM 0 H LYS A 10 -0.493 3.556 0.930 1.00 0.00 H new ATOM 0 HA LYS A 10 0.967 1.406 2.257 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.124 3.740 2.980 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.619 3.906 3.043 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.806 2.729 5.058 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.577 1.708 4.718 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.828 4.698 5.315 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.941 3.467 6.557 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.181 3.300 6.019 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.683 2.517 4.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.410 4.342 3.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.123 5.208 4.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.641 5.191 4.915 1.00 0.00 H new ATOM 169 N VAL A 11 -2.283 1.358 2.308 1.00 0.00 N ATOM 170 CA VAL A 11 -3.429 0.508 2.719 1.00 0.00 C ATOM 171 C VAL A 11 -3.355 -0.820 1.967 1.00 0.00 C ATOM 172 O VAL A 11 -3.436 -1.883 2.549 1.00 0.00 O ATOM 173 CB VAL A 11 -4.683 1.319 2.366 1.00 0.00 C ATOM 174 CG1 VAL A 11 -5.627 0.526 1.449 1.00 0.00 C ATOM 175 CG2 VAL A 11 -5.421 1.677 3.656 1.00 0.00 C ATOM 0 H VAL A 11 -2.514 2.127 1.679 1.00 0.00 H new ATOM 0 HA VAL A 11 -3.432 0.262 3.781 1.00 0.00 H new ATOM 0 HB VAL A 11 -4.372 2.219 1.836 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.504 1.131 1.219 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.108 0.273 0.524 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.939 -0.389 1.952 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -6.314 2.254 3.416 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.708 0.763 4.177 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -4.768 2.270 4.296 1.00 0.00 H new ATOM 185 N ALA A 12 -3.181 -0.760 0.678 1.00 0.00 N ATOM 186 CA ALA A 12 -3.077 -2.015 -0.111 1.00 0.00 C ATOM 187 C ALA A 12 -1.843 -2.785 0.339 1.00 0.00 C ATOM 188 O ALA A 12 -1.756 -3.989 0.194 1.00 0.00 O ATOM 189 CB ALA A 12 -2.941 -1.566 -1.559 1.00 0.00 C ATOM 0 H ALA A 12 -3.106 0.102 0.138 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.937 -2.672 0.018 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.859 -2.440 -2.205 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.818 -0.986 -1.844 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -2.048 -0.950 -1.667 1.00 0.00 H new ATOM 195 N GLU A 13 -0.894 -2.097 0.910 1.00 0.00 N ATOM 196 CA GLU A 13 0.326 -2.779 1.399 1.00 0.00 C ATOM 197 C GLU A 13 -0.055 -3.664 2.575 1.00 0.00 C ATOM 198 O GLU A 13 0.319 -4.815 2.651 1.00 0.00 O ATOM 199 CB GLU A 13 1.256 -1.659 1.848 1.00 0.00 C ATOM 200 CG GLU A 13 2.690 -2.184 1.902 1.00 0.00 C ATOM 201 CD GLU A 13 3.529 -1.471 0.841 1.00 0.00 C ATOM 202 OE1 GLU A 13 3.187 -1.579 -0.325 1.00 0.00 O ATOM 203 OE2 GLU A 13 4.497 -0.829 1.212 1.00 0.00 O ATOM 0 H GLU A 13 -0.915 -1.088 1.057 1.00 0.00 H new ATOM 0 HA GLU A 13 0.800 -3.406 0.644 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.190 -0.818 1.158 1.00 0.00 H new ATOM 0 HB3 GLU A 13 0.954 -1.291 2.829 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.114 -2.015 2.892 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.702 -3.260 1.729 1.00 0.00 H new ATOM 210 N LYS A 14 -0.817 -3.132 3.488 1.00 0.00 N ATOM 211 CA LYS A 14 -1.246 -3.947 4.656 1.00 0.00 C ATOM 212 C LYS A 14 -2.103 -5.114 4.171 1.00 0.00 C ATOM 213 O LYS A 14 -2.041 -6.208 4.695 1.00 0.00 O ATOM 214 CB LYS A 14 -2.064 -3.004 5.530 1.00 0.00 C ATOM 215 CG LYS A 14 -1.298 -2.704 6.819 1.00 0.00 C ATOM 216 CD LYS A 14 -2.234 -2.032 7.823 1.00 0.00 C ATOM 217 CE LYS A 14 -1.405 -1.327 8.897 1.00 0.00 C ATOM 218 NZ LYS A 14 -1.341 0.094 8.458 1.00 0.00 N ATOM 0 H LYS A 14 -1.160 -2.172 3.476 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.404 -4.366 5.207 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.267 -2.078 4.992 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.028 -3.454 5.765 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.898 -3.626 7.240 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.448 -2.055 6.607 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.876 -1.313 7.314 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.887 -2.775 8.281 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.871 -1.417 9.878 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.409 -1.762 8.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.787 0.645 9.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.887 0.149 7.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.304 0.483 8.398 1.00 0.00 H new ATOM 232 N LEU A 15 -2.895 -4.886 3.159 1.00 0.00 N ATOM 233 CA LEU A 15 -3.747 -5.973 2.621 1.00 0.00 C ATOM 234 C LEU A 15 -2.898 -6.899 1.746 1.00 0.00 C ATOM 235 O LEU A 15 -3.235 -8.051 1.525 1.00 0.00 O ATOM 236 CB LEU A 15 -4.814 -5.266 1.793 1.00 0.00 C ATOM 237 CG LEU A 15 -6.135 -5.261 2.566 1.00 0.00 C ATOM 238 CD1 LEU A 15 -6.659 -6.694 2.689 1.00 0.00 C ATOM 239 CD2 LEU A 15 -5.907 -4.679 3.965 1.00 0.00 C ATOM 0 H LEU A 15 -2.986 -3.989 2.683 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.193 -6.588 3.402 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.503 -4.244 1.575 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.942 -5.771 0.836 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.865 -4.651 2.034 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.600 -6.691 3.239 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -6.822 -7.109 1.694 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.929 -7.304 3.221 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.848 -4.675 4.515 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.177 -5.288 4.498 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.534 -3.659 3.878 1.00 0.00 H new ATOM 251 N LYS A 16 -1.783 -6.406 1.269 1.00 0.00 N ATOM 252 CA LYS A 16 -0.890 -7.245 0.429 1.00 0.00 C ATOM 253 C LYS A 16 -0.284 -8.323 1.309 1.00 0.00 C ATOM 254 O LYS A 16 -0.444 -9.504 1.074 1.00 0.00 O ATOM 255 CB LYS A 16 0.190 -6.290 -0.079 1.00 0.00 C ATOM 256 CG LYS A 16 1.277 -7.082 -0.806 1.00 0.00 C ATOM 257 CD LYS A 16 1.081 -6.944 -2.316 1.00 0.00 C ATOM 258 CE LYS A 16 1.589 -5.575 -2.769 1.00 0.00 C ATOM 259 NZ LYS A 16 2.517 -5.863 -3.898 1.00 0.00 N ATOM 0 H LYS A 16 -1.456 -5.453 1.429 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.404 -7.733 -0.399 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.249 -5.554 -0.752 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.624 -5.739 0.756 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.263 -6.714 -0.521 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.233 -8.132 -0.517 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.619 -7.735 -2.838 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.027 -7.055 -2.569 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.767 -4.934 -3.088 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.102 -5.056 -1.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.907 -4.971 -4.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.293 -6.469 -3.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.000 -6.351 -4.657 1.00 0.00 H new ATOM 273 N GLU A 17 0.379 -7.916 2.348 1.00 0.00 N ATOM 274 CA GLU A 17 0.964 -8.909 3.280 1.00 0.00 C ATOM 275 C GLU A 17 -0.183 -9.733 3.853 1.00 0.00 C ATOM 276 O GLU A 17 -0.121 -10.944 3.940 1.00 0.00 O ATOM 277 CB GLU A 17 1.645 -8.090 4.371 1.00 0.00 C ATOM 278 CG GLU A 17 3.092 -8.557 4.534 1.00 0.00 C ATOM 279 CD GLU A 17 3.883 -7.504 5.311 1.00 0.00 C ATOM 280 OE1 GLU A 17 3.365 -7.014 6.301 1.00 0.00 O ATOM 281 OE2 GLU A 17 4.994 -7.205 4.906 1.00 0.00 O ATOM 0 H GLU A 17 0.541 -6.939 2.592 1.00 0.00 H new ATOM 0 HA GLU A 17 1.676 -9.587 2.810 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.621 -7.031 4.114 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.108 -8.202 5.313 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.120 -9.511 5.061 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.545 -8.720 3.556 1.00 0.00 H new ATOM 288 N ALA A 18 -1.245 -9.067 4.221 1.00 0.00 N ATOM 289 CA ALA A 18 -2.433 -9.780 4.768 1.00 0.00 C ATOM 290 C ALA A 18 -2.686 -11.068 3.975 1.00 0.00 C ATOM 291 O ALA A 18 -2.432 -12.156 4.452 1.00 0.00 O ATOM 292 CB ALA A 18 -3.590 -8.799 4.582 1.00 0.00 C ATOM 0 H ALA A 18 -1.340 -8.053 4.165 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.304 -10.071 5.811 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.510 -9.245 4.960 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.380 -7.881 5.130 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.706 -8.570 3.523 1.00 0.00 H new ATOM 298 N PHE A 19 -3.182 -10.962 2.766 1.00 0.00 N ATOM 299 CA PHE A 19 -3.435 -12.192 1.970 1.00 0.00 C ATOM 300 C PHE A 19 -2.279 -12.442 0.998 1.00 0.00 C ATOM 301 O PHE A 19 -2.478 -12.941 -0.093 1.00 0.00 O ATOM 302 CB PHE A 19 -4.743 -11.942 1.210 1.00 0.00 C ATOM 303 CG PHE A 19 -4.727 -10.574 0.568 1.00 0.00 C ATOM 304 CD1 PHE A 19 -3.733 -10.241 -0.362 1.00 0.00 C ATOM 305 CD2 PHE A 19 -5.716 -9.639 0.897 1.00 0.00 C ATOM 306 CE1 PHE A 19 -3.728 -8.976 -0.958 1.00 0.00 C ATOM 307 CE2 PHE A 19 -5.710 -8.373 0.301 1.00 0.00 C ATOM 308 CZ PHE A 19 -4.716 -8.042 -0.627 1.00 0.00 C ATOM 0 H PHE A 19 -3.419 -10.084 2.304 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.512 -13.074 2.605 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.879 -12.707 0.446 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.589 -12.020 1.893 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.971 -10.962 -0.619 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.484 -9.895 1.612 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.961 -8.720 -1.674 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -6.472 -7.652 0.557 1.00 0.00 H new ATOM 0 HZ PHE A 19 -4.712 -7.065 -1.088 1.00 0.00 H new HETATM 318 N NH2 A 20 -1.065 -12.115 1.349 1.00 0.00 N TER 321 NH2 A 20