USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 178 hydrogens (15 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 NoAdj-H: A 21 LYN HA : A 21 LYN CA : A 21 LYN N :(H bumps) USER MOD NoAdj-H: A 21 LYN H2 : A 21 LYN NT : A 21 LYN C :(H bumps) USER MOD NoAdj-H: A 21 LYN H2 : A 21 LYN N : A 20 LYS C :(H bumps) USER MOD NoAdj-H: A 21 LYN H : A 21 LYN N : A 20 LYS C :(H bumps) USER MOD Set 1.1: A 13 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 17 MET CE :methyl 143:sc= 0 (180deg=-0.294) USER MOD Single : A 1 HIS : no HD1:sc= -0.0748 X(o=-0.075,f=0) USER MOD Single : A 1 HIS N :NH3+ 147:sc= 0.0287 (180deg=0) USER MOD Single : A 2 SER OG : rot 13:sc= 1.03 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.333 USER MOD Single : A 9 SER OG : rot 180:sc= 0.00538 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.699 X(o=-0.7,f=-0.71) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYN NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 3.408 8.550 2.531 1.00 0.00 N ATOM 2 CA HIS A 1 3.616 8.037 1.148 1.00 0.00 C ATOM 3 C HIS A 1 4.892 7.196 1.102 1.00 0.00 C ATOM 4 O HIS A 1 5.864 7.488 1.769 1.00 0.00 O ATOM 5 CB HIS A 1 3.750 9.216 0.181 1.00 0.00 C ATOM 6 CG HIS A 1 3.717 8.710 -1.235 1.00 0.00 C ATOM 7 ND1 HIS A 1 4.500 9.262 -2.236 1.00 0.00 N ATOM 8 CD2 HIS A 1 3.000 7.703 -1.832 1.00 0.00 C ATOM 9 CE1 HIS A 1 4.238 8.591 -3.372 1.00 0.00 C ATOM 10 NE2 HIS A 1 3.331 7.629 -3.182 1.00 0.00 N ATOM 0 H1 HIS A 1 2.956 9.486 2.490 1.00 0.00 H new ATOM 0 H2 HIS A 1 2.797 7.893 3.057 1.00 0.00 H new ATOM 0 H3 HIS A 1 4.326 8.630 3.013 1.00 0.00 H new ATOM 0 HA HIS A 1 2.764 7.422 0.858 1.00 0.00 H new ATOM 0 HB2 HIS A 1 2.940 9.927 0.343 1.00 0.00 H new ATOM 0 HB3 HIS A 1 4.683 9.748 0.367 1.00 0.00 H new ATOM 0 HD2 HIS A 1 2.287 7.065 -1.330 1.00 0.00 H new ATOM 0 HE1 HIS A 1 4.704 8.804 -4.322 1.00 0.00 H new ATOM 0 HE2 HIS A 1 2.961 6.980 -3.876 1.00 0.00 H new ATOM 20 N SER A 2 4.899 6.153 0.317 1.00 0.00 N ATOM 21 CA SER A 2 6.115 5.297 0.229 1.00 0.00 C ATOM 22 C SER A 2 6.041 4.431 -1.031 1.00 0.00 C ATOM 23 O SER A 2 4.991 4.267 -1.621 1.00 0.00 O ATOM 24 CB SER A 2 6.193 4.393 1.459 1.00 0.00 C ATOM 25 OG SER A 2 6.755 5.121 2.543 1.00 0.00 O ATOM 0 H SER A 2 4.116 5.857 -0.266 1.00 0.00 H new ATOM 0 HA SER A 2 7.000 5.931 0.185 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.199 4.034 1.724 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.801 3.515 1.241 1.00 0.00 H new ATOM 0 HG SER A 2 6.776 6.075 2.320 1.00 0.00 H new ATOM 31 N ASP A 3 7.147 3.878 -1.452 1.00 0.00 N ATOM 32 CA ASP A 3 7.133 3.028 -2.677 1.00 0.00 C ATOM 33 C ASP A 3 8.516 2.396 -2.885 1.00 0.00 C ATOM 34 O ASP A 3 9.258 2.802 -3.758 1.00 0.00 O ATOM 35 CB ASP A 3 6.801 3.905 -3.882 1.00 0.00 C ATOM 36 CG ASP A 3 6.335 3.025 -5.044 1.00 0.00 C ATOM 37 OD1 ASP A 3 5.286 2.414 -4.915 1.00 0.00 O ATOM 38 OD2 ASP A 3 7.034 2.977 -6.042 1.00 0.00 O ATOM 0 H ASP A 3 8.057 3.978 -1.002 1.00 0.00 H new ATOM 0 HA ASP A 3 6.388 2.240 -2.566 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.022 4.621 -3.620 1.00 0.00 H new ATOM 0 HB3 ASP A 3 7.678 4.481 -4.178 1.00 0.00 H new ATOM 43 N GLY A 4 8.885 1.417 -2.096 1.00 0.00 N ATOM 44 CA GLY A 4 10.232 0.800 -2.277 1.00 0.00 C ATOM 45 C GLY A 4 11.288 1.778 -1.768 1.00 0.00 C ATOM 46 O GLY A 4 11.388 2.026 -0.583 1.00 0.00 O ATOM 0 H GLY A 4 8.319 1.024 -1.344 1.00 0.00 H new ATOM 0 HA2 GLY A 4 10.293 -0.141 -1.731 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.405 0.570 -3.328 1.00 0.00 H new ATOM 50 N ILE A 5 12.067 2.342 -2.656 1.00 0.00 N ATOM 51 CA ILE A 5 13.117 3.318 -2.230 1.00 0.00 C ATOM 52 C ILE A 5 12.580 4.195 -1.095 1.00 0.00 C ATOM 53 O ILE A 5 13.327 4.669 -0.263 1.00 0.00 O ATOM 54 CB ILE A 5 13.513 4.187 -3.429 1.00 0.00 C ATOM 55 CG1 ILE A 5 14.207 5.468 -2.948 1.00 0.00 C ATOM 56 CG2 ILE A 5 12.261 4.554 -4.222 1.00 0.00 C ATOM 57 CD1 ILE A 5 14.451 6.396 -4.140 1.00 0.00 C ATOM 0 H ILE A 5 12.021 2.169 -3.660 1.00 0.00 H new ATOM 0 HA ILE A 5 13.994 2.780 -1.870 1.00 0.00 H new ATOM 0 HB ILE A 5 14.201 3.628 -4.063 1.00 0.00 H new ATOM 0 HG12 ILE A 5 13.590 5.970 -2.203 1.00 0.00 H new ATOM 0 HG13 ILE A 5 15.153 5.222 -2.465 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.539 5.172 -5.076 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.775 3.645 -4.576 1.00 0.00 H new ATOM 0 HG23 ILE A 5 11.574 5.107 -3.582 1.00 0.00 H new ATOM 0 HD11 ILE A 5 14.944 7.306 -3.798 1.00 0.00 H new ATOM 0 HD12 ILE A 5 15.085 5.892 -4.870 1.00 0.00 H new ATOM 0 HD13 ILE A 5 13.498 6.652 -4.603 1.00 0.00 H new ATOM 69 N PHE A 6 11.296 4.412 -1.048 1.00 0.00 N ATOM 70 CA PHE A 6 10.731 5.249 0.044 1.00 0.00 C ATOM 71 C PHE A 6 9.944 4.364 1.014 1.00 0.00 C ATOM 72 O PHE A 6 8.730 4.353 1.008 1.00 0.00 O ATOM 73 CB PHE A 6 9.801 6.302 -0.553 1.00 0.00 C ATOM 74 CG PHE A 6 10.511 7.630 -0.574 1.00 0.00 C ATOM 75 CD1 PHE A 6 10.954 8.204 0.623 1.00 0.00 C ATOM 76 CD2 PHE A 6 10.729 8.285 -1.789 1.00 0.00 C ATOM 77 CE1 PHE A 6 11.615 9.438 0.604 1.00 0.00 C ATOM 78 CE2 PHE A 6 11.390 9.519 -1.810 1.00 0.00 C ATOM 79 CZ PHE A 6 11.832 10.096 -0.613 1.00 0.00 C ATOM 0 H PHE A 6 10.616 4.048 -1.716 1.00 0.00 H new ATOM 0 HA PHE A 6 11.542 5.741 0.580 1.00 0.00 H new ATOM 0 HB2 PHE A 6 9.508 6.016 -1.563 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.887 6.374 0.036 1.00 0.00 H new ATOM 0 HD1 PHE A 6 10.786 7.695 1.561 1.00 0.00 H new ATOM 0 HD2 PHE A 6 10.388 7.839 -2.712 1.00 0.00 H new ATOM 0 HE1 PHE A 6 11.957 9.882 1.527 1.00 0.00 H new ATOM 0 HE2 PHE A 6 11.559 10.026 -2.749 1.00 0.00 H new ATOM 0 HZ PHE A 6 12.340 11.049 -0.628 1.00 0.00 H new ATOM 89 N THR A 7 10.622 3.625 1.854 1.00 0.00 N ATOM 90 CA THR A 7 9.903 2.753 2.821 1.00 0.00 C ATOM 91 C THR A 7 10.918 2.057 3.728 1.00 0.00 C ATOM 92 O THR A 7 11.887 2.655 4.155 1.00 0.00 O ATOM 93 CB THR A 7 9.069 1.715 2.065 1.00 0.00 C ATOM 94 OG1 THR A 7 8.320 0.946 2.995 1.00 0.00 O ATOM 95 CG2 THR A 7 9.987 0.793 1.263 1.00 0.00 C ATOM 0 H THR A 7 11.640 3.590 1.910 1.00 0.00 H new ATOM 0 HA THR A 7 9.234 3.360 3.432 1.00 0.00 H new ATOM 0 HB THR A 7 8.392 2.227 1.381 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.784 0.282 2.514 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.386 0.057 0.728 1.00 0.00 H new ATOM 0 HG22 THR A 7 10.560 1.383 0.548 1.00 0.00 H new ATOM 0 HG23 THR A 7 10.670 0.280 1.941 1.00 0.00 H new ATOM 103 N ASP A 8 10.711 0.807 4.041 1.00 0.00 N ATOM 104 CA ASP A 8 11.674 0.108 4.932 1.00 0.00 C ATOM 105 C ASP A 8 12.622 -0.761 4.105 1.00 0.00 C ATOM 106 O ASP A 8 13.821 -0.563 4.125 1.00 0.00 O ATOM 107 CB ASP A 8 10.910 -0.769 5.923 1.00 0.00 C ATOM 108 CG ASP A 8 11.890 -1.685 6.658 1.00 0.00 C ATOM 109 OD1 ASP A 8 12.928 -1.197 7.075 1.00 0.00 O ATOM 110 OD2 ASP A 8 11.587 -2.859 6.791 1.00 0.00 O ATOM 0 H ASP A 8 9.923 0.245 3.720 1.00 0.00 H new ATOM 0 HA ASP A 8 12.257 0.851 5.476 1.00 0.00 H new ATOM 0 HB2 ASP A 8 10.373 -0.145 6.638 1.00 0.00 H new ATOM 0 HB3 ASP A 8 10.164 -1.365 5.397 1.00 0.00 H new ATOM 115 N SER A 9 12.098 -1.726 3.392 1.00 0.00 N ATOM 116 CA SER A 9 12.977 -2.615 2.571 1.00 0.00 C ATOM 117 C SER A 9 14.122 -1.799 1.960 1.00 0.00 C ATOM 118 O SER A 9 15.278 -2.019 2.253 1.00 0.00 O ATOM 119 CB SER A 9 12.170 -3.251 1.447 1.00 0.00 C ATOM 120 OG SER A 9 11.078 -2.405 1.110 1.00 0.00 O ATOM 0 H SER A 9 11.101 -1.937 3.343 1.00 0.00 H new ATOM 0 HA SER A 9 13.384 -3.393 3.216 1.00 0.00 H new ATOM 0 HB2 SER A 9 12.804 -3.409 0.575 1.00 0.00 H new ATOM 0 HB3 SER A 9 11.804 -4.230 1.757 1.00 0.00 H new ATOM 0 HG SER A 9 10.559 -2.813 0.386 1.00 0.00 H new ATOM 126 N TYR A 10 13.811 -0.855 1.115 1.00 0.00 N ATOM 127 CA TYR A 10 14.884 -0.031 0.497 1.00 0.00 C ATOM 128 C TYR A 10 15.884 0.384 1.581 1.00 0.00 C ATOM 129 O TYR A 10 17.078 0.205 1.443 1.00 0.00 O ATOM 130 CB TYR A 10 14.243 1.199 -0.173 1.00 0.00 C ATOM 131 CG TYR A 10 14.679 2.492 0.493 1.00 0.00 C ATOM 132 CD1 TYR A 10 13.949 3.004 1.573 1.00 0.00 C ATOM 133 CD2 TYR A 10 15.812 3.174 0.030 1.00 0.00 C ATOM 134 CE1 TYR A 10 14.351 4.194 2.190 1.00 0.00 C ATOM 135 CE2 TYR A 10 16.213 4.365 0.647 1.00 0.00 C ATOM 136 CZ TYR A 10 15.482 4.875 1.727 1.00 0.00 C ATOM 137 OH TYR A 10 15.878 6.049 2.335 1.00 0.00 O ATOM 0 H TYR A 10 12.861 -0.620 0.827 1.00 0.00 H new ATOM 0 HA TYR A 10 15.419 -0.600 -0.263 1.00 0.00 H new ATOM 0 HB2 TYR A 10 14.517 1.223 -1.228 1.00 0.00 H new ATOM 0 HB3 TYR A 10 13.157 1.114 -0.127 1.00 0.00 H new ATOM 0 HD1 TYR A 10 13.075 2.480 1.930 1.00 0.00 H new ATOM 0 HD2 TYR A 10 16.376 2.781 -0.803 1.00 0.00 H new ATOM 0 HE1 TYR A 10 13.788 4.587 3.024 1.00 0.00 H new ATOM 0 HE2 TYR A 10 17.086 4.891 0.290 1.00 0.00 H new ATOM 0 HH TYR A 10 16.682 6.392 1.892 1.00 0.00 H new ATOM 147 N SER A 11 15.401 0.935 2.657 1.00 0.00 N ATOM 148 CA SER A 11 16.313 1.359 3.748 1.00 0.00 C ATOM 149 C SER A 11 17.266 0.206 4.068 1.00 0.00 C ATOM 150 O SER A 11 18.470 0.367 4.081 1.00 0.00 O ATOM 151 CB SER A 11 15.481 1.720 4.976 1.00 0.00 C ATOM 152 OG SER A 11 16.347 2.070 6.048 1.00 0.00 O ATOM 0 H SER A 11 14.411 1.110 2.827 1.00 0.00 H new ATOM 0 HA SER A 11 16.895 2.230 3.446 1.00 0.00 H new ATOM 0 HB2 SER A 11 14.815 2.552 4.746 1.00 0.00 H new ATOM 0 HB3 SER A 11 14.852 0.878 5.263 1.00 0.00 H new ATOM 0 HG SER A 11 15.814 2.303 6.836 1.00 0.00 H new ATOM 158 N ARG A 12 16.735 -0.961 4.305 1.00 0.00 N ATOM 159 CA ARG A 12 17.607 -2.133 4.599 1.00 0.00 C ATOM 160 C ARG A 12 18.277 -2.581 3.300 1.00 0.00 C ATOM 161 O ARG A 12 19.304 -3.231 3.303 1.00 0.00 O ATOM 162 CB ARG A 12 16.757 -3.278 5.169 1.00 0.00 C ATOM 163 CG ARG A 12 15.942 -3.946 4.058 1.00 0.00 C ATOM 164 CD ARG A 12 15.458 -5.316 4.537 1.00 0.00 C ATOM 165 NE ARG A 12 16.613 -6.255 4.606 1.00 0.00 N ATOM 166 CZ ARG A 12 16.585 -7.263 5.435 1.00 0.00 C ATOM 167 NH1 ARG A 12 15.495 -7.968 5.568 1.00 0.00 N ATOM 168 NH2 ARG A 12 17.647 -7.567 6.130 1.00 0.00 N ATOM 0 H ARG A 12 15.733 -1.154 4.308 1.00 0.00 H new ATOM 0 HA ARG A 12 18.366 -1.860 5.332 1.00 0.00 H new ATOM 0 HB2 ARG A 12 17.403 -4.015 5.647 1.00 0.00 H new ATOM 0 HB3 ARG A 12 16.087 -2.893 5.938 1.00 0.00 H new ATOM 0 HG2 ARG A 12 15.091 -3.320 3.790 1.00 0.00 H new ATOM 0 HG3 ARG A 12 16.551 -4.056 3.161 1.00 0.00 H new ATOM 0 HD2 ARG A 12 14.990 -5.226 5.517 1.00 0.00 H new ATOM 0 HD3 ARG A 12 14.700 -5.704 3.856 1.00 0.00 H new ATOM 0 HE ARG A 12 17.425 -6.110 4.006 1.00 0.00 H new ATOM 0 HH11 ARG A 12 14.665 -7.731 5.024 1.00 0.00 H new ATOM 0 HH12 ARG A 12 15.473 -8.756 6.216 1.00 0.00 H new ATOM 0 HH21 ARG A 12 18.500 -7.017 6.026 1.00 0.00 H new ATOM 0 HH22 ARG A 12 17.624 -8.355 6.778 1.00 0.00 H new ATOM 182 N TYR A 13 17.688 -2.237 2.188 1.00 0.00 N ATOM 183 CA TYR A 13 18.260 -2.631 0.873 1.00 0.00 C ATOM 184 C TYR A 13 19.233 -1.541 0.398 1.00 0.00 C ATOM 185 O TYR A 13 19.837 -1.649 -0.651 1.00 0.00 O ATOM 186 CB TYR A 13 17.094 -2.829 -0.123 1.00 0.00 C ATOM 187 CG TYR A 13 17.357 -2.135 -1.444 1.00 0.00 C ATOM 188 CD1 TYR A 13 17.352 -0.736 -1.516 1.00 0.00 C ATOM 189 CD2 TYR A 13 17.601 -2.894 -2.593 1.00 0.00 C ATOM 190 CE1 TYR A 13 17.593 -0.098 -2.738 1.00 0.00 C ATOM 191 CE2 TYR A 13 17.842 -2.256 -3.815 1.00 0.00 C ATOM 192 CZ TYR A 13 17.839 -0.858 -3.888 1.00 0.00 C ATOM 193 OH TYR A 13 18.077 -0.230 -5.093 1.00 0.00 O ATOM 0 H TYR A 13 16.826 -1.694 2.136 1.00 0.00 H new ATOM 0 HA TYR A 13 18.817 -3.565 0.949 1.00 0.00 H new ATOM 0 HB2 TYR A 13 16.941 -3.894 -0.296 1.00 0.00 H new ATOM 0 HB3 TYR A 13 16.173 -2.442 0.314 1.00 0.00 H new ATOM 0 HD1 TYR A 13 17.162 -0.150 -0.629 1.00 0.00 H new ATOM 0 HD2 TYR A 13 17.603 -3.973 -2.537 1.00 0.00 H new ATOM 0 HE1 TYR A 13 17.589 0.981 -2.794 1.00 0.00 H new ATOM 0 HE2 TYR A 13 18.030 -2.842 -4.702 1.00 0.00 H new ATOM 0 HH TYR A 13 18.230 -0.903 -5.788 1.00 0.00 H new ATOM 203 N ARG A 14 19.386 -0.492 1.161 1.00 0.00 N ATOM 204 CA ARG A 14 20.315 0.599 0.751 1.00 0.00 C ATOM 205 C ARG A 14 21.697 0.356 1.366 1.00 0.00 C ATOM 206 O ARG A 14 22.652 0.071 0.671 1.00 0.00 O ATOM 207 CB ARG A 14 19.770 1.945 1.235 1.00 0.00 C ATOM 208 CG ARG A 14 20.288 3.060 0.326 1.00 0.00 C ATOM 209 CD ARG A 14 20.424 4.354 1.130 1.00 0.00 C ATOM 210 NE ARG A 14 20.615 5.501 0.197 1.00 0.00 N ATOM 211 CZ ARG A 14 21.716 6.200 0.239 1.00 0.00 C ATOM 212 NH1 ARG A 14 22.157 6.655 1.380 1.00 0.00 N ATOM 213 NH2 ARG A 14 22.377 6.444 -0.860 1.00 0.00 N ATOM 0 H ARG A 14 18.908 -0.344 2.050 1.00 0.00 H new ATOM 0 HA ARG A 14 20.400 0.611 -0.336 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.680 1.932 1.228 1.00 0.00 H new ATOM 0 HB3 ARG A 14 20.080 2.126 2.264 1.00 0.00 H new ATOM 0 HG2 ARG A 14 21.253 2.780 -0.097 1.00 0.00 H new ATOM 0 HG3 ARG A 14 19.604 3.209 -0.510 1.00 0.00 H new ATOM 0 HD2 ARG A 14 19.534 4.511 1.739 1.00 0.00 H new ATOM 0 HD3 ARG A 14 21.270 4.283 1.814 1.00 0.00 H new ATOM 0 HE ARG A 14 19.885 5.739 -0.474 1.00 0.00 H new ATOM 0 HH11 ARG A 14 21.641 6.464 2.239 1.00 0.00 H new ATOM 0 HH12 ARG A 14 23.018 7.201 1.413 1.00 0.00 H new ATOM 0 HH21 ARG A 14 22.033 6.088 -1.752 1.00 0.00 H new ATOM 0 HH22 ARG A 14 23.238 6.990 -0.827 1.00 0.00 H new ATOM 227 N LYS A 15 21.810 0.470 2.664 1.00 0.00 N ATOM 228 CA LYS A 15 23.129 0.248 3.324 1.00 0.00 C ATOM 229 C LYS A 15 23.823 -0.963 2.696 1.00 0.00 C ATOM 230 O LYS A 15 24.996 -0.924 2.382 1.00 0.00 O ATOM 231 CB LYS A 15 22.914 -0.005 4.818 1.00 0.00 C ATOM 232 CG LYS A 15 22.689 1.328 5.534 1.00 0.00 C ATOM 233 CD LYS A 15 21.195 1.656 5.546 1.00 0.00 C ATOM 234 CE LYS A 15 20.900 2.656 6.666 1.00 0.00 C ATOM 235 NZ LYS A 15 20.076 1.995 7.717 1.00 0.00 N ATOM 0 H LYS A 15 21.045 0.707 3.295 1.00 0.00 H new ATOM 0 HA LYS A 15 23.754 1.131 3.189 1.00 0.00 H new ATOM 0 HB2 LYS A 15 22.055 -0.659 4.967 1.00 0.00 H new ATOM 0 HB3 LYS A 15 23.780 -0.515 5.240 1.00 0.00 H new ATOM 0 HG2 LYS A 15 23.068 1.273 6.554 1.00 0.00 H new ATOM 0 HG3 LYS A 15 23.242 2.121 5.031 1.00 0.00 H new ATOM 0 HD2 LYS A 15 20.896 2.073 4.584 1.00 0.00 H new ATOM 0 HD3 LYS A 15 20.613 0.746 5.694 1.00 0.00 H new ATOM 0 HE2 LYS A 15 21.832 3.022 7.096 1.00 0.00 H new ATOM 0 HE3 LYS A 15 20.372 3.522 6.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 19.875 2.674 8.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 19.181 1.666 7.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 20.596 1.183 8.106 1.00 0.00 H new ATOM 249 N GLN A 16 23.108 -2.039 2.510 1.00 0.00 N ATOM 250 CA GLN A 16 23.732 -3.249 1.900 1.00 0.00 C ATOM 251 C GLN A 16 24.583 -2.827 0.700 1.00 0.00 C ATOM 252 O GLN A 16 25.657 -3.348 0.474 1.00 0.00 O ATOM 253 CB GLN A 16 22.641 -4.218 1.432 1.00 0.00 C ATOM 254 CG GLN A 16 21.969 -4.867 2.645 1.00 0.00 C ATOM 255 CD GLN A 16 23.039 -5.402 3.599 1.00 0.00 C ATOM 256 OE1 GLN A 16 23.234 -4.868 4.673 1.00 0.00 O ATOM 257 NE2 GLN A 16 23.745 -6.442 3.250 1.00 0.00 N ATOM 0 H GLN A 16 22.122 -2.133 2.753 1.00 0.00 H new ATOM 0 HA GLN A 16 24.358 -3.745 2.642 1.00 0.00 H new ATOM 0 HB2 GLN A 16 21.900 -3.685 0.836 1.00 0.00 H new ATOM 0 HB3 GLN A 16 23.074 -4.986 0.791 1.00 0.00 H new ATOM 0 HG2 GLN A 16 21.341 -4.139 3.158 1.00 0.00 H new ATOM 0 HG3 GLN A 16 21.317 -5.679 2.321 1.00 0.00 H new ATOM 0 HE21 GLN A 16 23.581 -6.890 2.349 1.00 0.00 H new ATOM 0 HE22 GLN A 16 24.461 -6.807 3.879 1.00 0.00 H new ATOM 266 N MET A 17 24.106 -1.888 -0.071 1.00 0.00 N ATOM 267 CA MET A 17 24.879 -1.427 -1.262 1.00 0.00 C ATOM 268 C MET A 17 26.363 -1.307 -0.908 1.00 0.00 C ATOM 269 O MET A 17 27.182 -2.072 -1.377 1.00 0.00 O ATOM 270 CB MET A 17 24.351 -0.063 -1.714 1.00 0.00 C ATOM 271 CG MET A 17 22.922 -0.216 -2.236 1.00 0.00 C ATOM 272 SD MET A 17 22.934 -0.177 -4.046 1.00 0.00 S ATOM 273 CE MET A 17 21.333 -0.981 -4.301 1.00 0.00 C ATOM 0 H MET A 17 23.212 -1.418 0.072 1.00 0.00 H new ATOM 0 HA MET A 17 24.762 -2.152 -2.067 1.00 0.00 H new ATOM 0 HB2 MET A 17 24.372 0.641 -0.882 1.00 0.00 H new ATOM 0 HB3 MET A 17 24.992 0.347 -2.494 1.00 0.00 H new ATOM 0 HG2 MET A 17 22.494 -1.155 -1.885 1.00 0.00 H new ATOM 0 HG3 MET A 17 22.294 0.586 -1.848 1.00 0.00 H new ATOM 0 HE1 MET A 17 20.830 -0.527 -5.155 1.00 0.00 H new ATOM 0 HE2 MET A 17 21.486 -2.043 -4.493 1.00 0.00 H new ATOM 0 HE3 MET A 17 20.718 -0.858 -3.410 1.00 0.00 H new ATOM 283 N ALA A 18 26.715 -0.349 -0.092 1.00 0.00 N ATOM 284 CA ALA A 18 28.147 -0.175 0.288 1.00 0.00 C ATOM 285 C ALA A 18 28.791 -1.540 0.520 1.00 0.00 C ATOM 286 O ALA A 18 29.769 -1.888 -0.111 1.00 0.00 O ATOM 287 CB ALA A 18 28.235 0.654 1.570 1.00 0.00 C ATOM 0 H ALA A 18 26.071 0.321 0.328 1.00 0.00 H new ATOM 0 HA ALA A 18 28.673 0.338 -0.517 1.00 0.00 H new ATOM 0 HB1 ALA A 18 29.281 0.782 1.849 1.00 0.00 H new ATOM 0 HB2 ALA A 18 27.782 1.631 1.403 1.00 0.00 H new ATOM 0 HB3 ALA A 18 27.706 0.140 2.372 1.00 0.00 H new ATOM 293 N VAL A 19 28.248 -2.309 1.423 1.00 0.00 N ATOM 294 CA VAL A 19 28.820 -3.661 1.706 1.00 0.00 C ATOM 295 C VAL A 19 29.270 -4.316 0.390 1.00 0.00 C ATOM 296 O VAL A 19 30.407 -4.720 0.248 1.00 0.00 O ATOM 297 CB VAL A 19 27.756 -4.535 2.395 1.00 0.00 C ATOM 298 CG1 VAL A 19 28.048 -6.020 2.156 1.00 0.00 C ATOM 299 CG2 VAL A 19 27.772 -4.265 3.903 1.00 0.00 C ATOM 0 H VAL A 19 27.430 -2.061 1.980 1.00 0.00 H new ATOM 0 HA VAL A 19 29.682 -3.562 2.366 1.00 0.00 H new ATOM 0 HB VAL A 19 26.780 -4.288 1.978 1.00 0.00 H new ATOM 0 HG11 VAL A 19 27.287 -6.624 2.649 1.00 0.00 H new ATOM 0 HG12 VAL A 19 28.037 -6.225 1.086 1.00 0.00 H new ATOM 0 HG13 VAL A 19 29.028 -6.268 2.563 1.00 0.00 H new ATOM 0 HG21 VAL A 19 27.019 -4.883 4.391 1.00 0.00 H new ATOM 0 HG22 VAL A 19 28.756 -4.506 4.305 1.00 0.00 H new ATOM 0 HG23 VAL A 19 27.552 -3.213 4.087 1.00 0.00 H new ATOM 309 N LYS A 20 28.391 -4.424 -0.571 1.00 0.00 N ATOM 310 CA LYS A 20 28.779 -5.050 -1.866 1.00 0.00 C ATOM 311 C LYS A 20 29.452 -4.005 -2.758 1.00 0.00 C ATOM 312 O LYS A 20 29.875 -2.963 -2.299 1.00 0.00 O ATOM 313 CB LYS A 20 27.530 -5.590 -2.566 1.00 0.00 C ATOM 314 CG LYS A 20 26.699 -6.404 -1.572 1.00 0.00 C ATOM 315 CD LYS A 20 25.311 -6.666 -2.160 1.00 0.00 C ATOM 316 CE LYS A 20 24.554 -5.344 -2.291 1.00 0.00 C ATOM 317 NZ LYS A 20 23.169 -5.610 -2.772 1.00 0.00 N ATOM 0 H LYS A 20 27.423 -4.106 -0.514 1.00 0.00 H new ATOM 0 HA LYS A 20 29.474 -5.869 -1.679 1.00 0.00 H new ATOM 0 HB2 LYS A 20 26.937 -4.766 -2.962 1.00 0.00 H new ATOM 0 HB3 LYS A 20 27.816 -6.213 -3.413 1.00 0.00 H new ATOM 0 HG2 LYS A 20 27.197 -7.349 -1.353 1.00 0.00 H new ATOM 0 HG3 LYS A 20 26.610 -5.865 -0.629 1.00 0.00 H new ATOM 0 HD2 LYS A 20 25.402 -7.143 -3.136 1.00 0.00 H new ATOM 0 HD3 LYS A 20 24.757 -7.353 -1.520 1.00 0.00 H new ATOM 0 HE2 LYS A 20 24.524 -4.833 -1.329 1.00 0.00 H new ATOM 0 HE3 LYS A 20 25.072 -4.684 -2.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 22.654 -4.711 -2.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 23.208 -6.080 -3.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 22.677 -6.225 -2.092 1.00 0.00 H new HETATM 331 N LYN A 21 29.555 -4.275 -4.031 1.00 0.00 N HETATM 332 CA LYN A 21 30.200 -3.297 -4.951 1.00 0.00 C HETATM 333 CB LYN A 21 31.705 -3.564 -5.006 1.00 0.00 C HETATM 334 CG LYN A 21 32.378 -2.955 -3.774 1.00 0.00 C HETATM 335 CD LYN A 21 32.128 -1.446 -3.749 1.00 0.00 C HETATM 336 CE LYN A 21 33.159 -0.771 -2.843 1.00 0.00 C HETATM 337 NZ LYN A 21 32.888 0.693 -2.786 1.00 0.00 N HETATM 338 C LYN A 21 29.603 -3.446 -6.352 1.00 0.00 C HETATM 339 O LYN A 21 28.647 -4.170 -6.549 1.00 0.00 O HETATM 340 NT LYN A 21 30.134 -2.786 -7.345 1.00 0.00 N HETATM 0 HZ3 LYN A 21 33.575 1.143 -2.182 1.00 0.00 H new HETATM 0 HZ2 LYN A 21 32.951 1.088 -3.724 1.00 0.00 H new HETATM 0 HZ1 LYN A 21 31.952 0.852 -2.413 1.00 0.00 H new HETATM 0 HG3 LYN A 21 31.985 -3.414 -2.867 1.00 0.00 H new HETATM 0 HG2 LYN A 21 33.449 -3.157 -3.795 1.00 0.00 H new HETATM 0 HE3 LYN A 21 33.114 -1.199 -1.842 1.00 0.00 H new HETATM 0 HE2 LYN A 21 34.165 -0.951 -3.222 1.00 0.00 H new HETATM 0 HD3 LYN A 21 32.194 -1.039 -4.758 1.00 0.00 H new HETATM 0 HD2 LYN A 21 31.121 -1.240 -3.387 1.00 0.00 H new HETATM 0 HB3 LYN A 21 31.893 -4.637 -5.043 1.00 0.00 H new HETATM 0 HB2 LYN A 21 32.128 -3.134 -5.914 1.00 0.00 H new HETATM 0 HA LYN A 21 30.025 -2.285 -4.587 1.00 0.00 H new HETATM 0 H LYN A 21 30.989 -2.829 -7.899 1.00 0.00 H new TER 356 LYN A 21