USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 234 hydrogens (0 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 Set 1.1: A 17 HIS : no HE2:sc= -1.57 K(o=-2.6,f=-6.3!) USER MOD Set 1.2: A 21 HIS : no HE2:sc= -2.44 X(o=-2.6,f=-3) USER MOD Set 1.3: A 22 SER OG : rot 62:sc= 1.36 USER MOD Set 2.1: A 1 TYR N :NH3+ -167:sc= -0.0486 (180deg=-0.232) USER MOD Set 2.2: A 3 HIS : no HD1:sc= -1.09 K(o=-1.1,f=-2.3) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= -0.319 K(o=-0.32,f=-1.2) USER MOD Single : A 10 THR OG1 : rot -43:sc=0.000298 USER MOD Single : A 11 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.000999) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 151:sc= -1.47 USER MOD Single : A 25 GLN : amide:sc= -7.11! C(o=-7.1!,f=-6.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 4.624 -1.424 -2.367 1.00 2.32 N ATOM 2 CA TYR A 1 3.501 -0.803 -1.674 1.00 44.11 C ATOM 3 C TYR A 1 3.152 0.544 -2.300 1.00 65.01 C ATOM 4 O TYR A 1 2.000 0.975 -2.270 1.00 53.40 O ATOM 5 CB TYR A 1 3.828 -0.619 -0.191 1.00 65.22 C ATOM 6 CG TYR A 1 2.678 -0.064 0.618 1.00 4.22 C ATOM 7 CD1 TYR A 1 1.600 -0.866 0.970 1.00 53.01 C ATOM 8 CD2 TYR A 1 2.670 1.263 1.030 1.00 32.03 C ATOM 9 CE1 TYR A 1 0.546 -0.363 1.709 1.00 43.23 C ATOM 10 CE2 TYR A 1 1.622 1.774 1.771 1.00 55.24 C ATOM 11 CZ TYR A 1 0.562 0.958 2.107 1.00 21.41 C ATOM 12 OH TYR A 1 -0.485 1.463 2.843 1.00 3.42 O ATOM 0 H1 TYR A 1 4.704 -2.419 -2.076 1.00 2.32 H new ATOM 0 H2 TYR A 1 4.468 -1.375 -3.394 1.00 2.32 H new ATOM 0 H3 TYR A 1 5.502 -0.921 -2.125 1.00 2.32 H new ATOM 0 HA TYR A 1 2.638 -1.462 -1.770 1.00 44.11 H new ATOM 0 HB2 TYR A 1 4.126 -1.580 0.229 1.00 65.22 H new ATOM 0 HB3 TYR A 1 4.684 0.049 -0.096 1.00 65.22 H new ATOM 0 HD1 TYR A 1 1.585 -1.901 0.661 1.00 53.01 H new ATOM 0 HD2 TYR A 1 3.497 1.906 0.767 1.00 32.03 H new ATOM 0 HE1 TYR A 1 -0.285 -1.000 1.973 1.00 43.23 H new ATOM 0 HE2 TYR A 1 1.633 2.807 2.086 1.00 55.24 H new ATOM 0 HH TYR A 1 -0.319 2.408 3.043 1.00 3.42 H new ATOM 22 N TYR A 2 4.157 1.203 -2.867 1.00 74.14 N ATOM 23 CA TYR A 2 3.958 2.502 -3.500 1.00 21.33 C ATOM 24 C TYR A 2 3.847 2.359 -5.015 1.00 20.24 C ATOM 25 O TYR A 2 3.061 3.054 -5.660 1.00 24.03 O ATOM 26 CB TYR A 2 5.110 3.445 -3.148 1.00 70.23 C ATOM 27 CG TYR A 2 6.323 2.737 -2.588 1.00 34.15 C ATOM 28 CD1 TYR A 2 6.594 2.756 -1.225 1.00 2.41 C ATOM 29 CD2 TYR A 2 7.197 2.049 -3.420 1.00 2.51 C ATOM 30 CE1 TYR A 2 7.701 2.112 -0.708 1.00 23.31 C ATOM 31 CE2 TYR A 2 8.306 1.401 -2.912 1.00 32.34 C ATOM 32 CZ TYR A 2 8.554 1.435 -1.555 1.00 73.12 C ATOM 33 OH TYR A 2 9.658 0.791 -1.045 1.00 52.11 O ATOM 0 H TYR A 2 5.117 0.859 -2.901 1.00 74.14 H new ATOM 0 HA TYR A 2 3.025 2.922 -3.124 1.00 21.33 H new ATOM 0 HB2 TYR A 2 5.402 3.997 -4.041 1.00 70.23 H new ATOM 0 HB3 TYR A 2 4.759 4.178 -2.421 1.00 70.23 H new ATOM 0 HD1 TYR A 2 5.927 3.283 -0.559 1.00 2.41 H new ATOM 0 HD2 TYR A 2 7.006 2.020 -4.483 1.00 2.51 H new ATOM 0 HE1 TYR A 2 7.898 2.138 0.354 1.00 23.31 H new ATOM 0 HE2 TYR A 2 8.975 0.871 -3.573 1.00 32.34 H new ATOM 0 HH TYR A 2 10.153 0.363 -1.774 1.00 52.11 H new ATOM 43 N HIS A 3 4.639 1.451 -5.577 1.00 4.45 N ATOM 44 CA HIS A 3 4.630 1.215 -7.016 1.00 23.12 C ATOM 45 C HIS A 3 3.208 0.991 -7.521 1.00 0.33 C ATOM 46 O HIS A 3 2.918 1.196 -8.700 1.00 35.15 O ATOM 47 CB HIS A 3 5.502 0.007 -7.361 1.00 2.30 C ATOM 48 CG HIS A 3 4.838 -1.308 -7.091 1.00 2.32 C ATOM 49 ND1 HIS A 3 4.189 -1.594 -5.908 1.00 62.23 N ATOM 50 CD2 HIS A 3 4.723 -2.416 -7.859 1.00 65.12 C ATOM 51 CE1 HIS A 3 3.706 -2.822 -5.960 1.00 73.54 C ATOM 52 NE2 HIS A 3 4.016 -3.343 -7.134 1.00 52.11 N ATOM 0 H HIS A 3 5.295 0.867 -5.058 1.00 4.45 H new ATOM 0 HA HIS A 3 5.036 2.099 -7.507 1.00 23.12 H new ATOM 0 HB2 HIS A 3 5.776 0.056 -8.415 1.00 2.30 H new ATOM 0 HB3 HIS A 3 6.427 0.062 -6.788 1.00 2.30 H new ATOM 0 HD2 HIS A 3 5.115 -2.547 -8.857 1.00 65.12 H new ATOM 0 HE1 HIS A 3 3.152 -3.316 -5.176 1.00 73.54 H new ATOM 0 HE2 HIS A 3 3.770 -4.281 -7.450 1.00 52.11 H new ATOM 60 N PHE A 4 2.325 0.570 -6.621 1.00 65.31 N ATOM 61 CA PHE A 4 0.934 0.317 -6.976 1.00 32.52 C ATOM 62 C PHE A 4 0.279 1.574 -7.539 1.00 14.33 C ATOM 63 O PHE A 4 -0.779 1.509 -8.165 1.00 34.33 O ATOM 64 CB PHE A 4 0.155 -0.175 -5.754 1.00 1.53 C ATOM 65 CG PHE A 4 -1.003 -1.066 -6.099 1.00 54.35 C ATOM 66 CD1 PHE A 4 -2.298 -0.571 -6.105 1.00 44.12 C ATOM 67 CD2 PHE A 4 -0.798 -2.398 -6.418 1.00 73.42 C ATOM 68 CE1 PHE A 4 -3.366 -1.388 -6.423 1.00 60.23 C ATOM 69 CE2 PHE A 4 -1.863 -3.220 -6.738 1.00 24.35 C ATOM 70 CZ PHE A 4 -3.148 -2.715 -6.739 1.00 11.11 C ATOM 0 H PHE A 4 2.548 0.397 -5.641 1.00 65.31 H new ATOM 0 HA PHE A 4 0.916 -0.456 -7.745 1.00 32.52 H new ATOM 0 HB2 PHE A 4 0.834 -0.715 -5.094 1.00 1.53 H new ATOM 0 HB3 PHE A 4 -0.213 0.687 -5.197 1.00 1.53 H new ATOM 0 HD1 PHE A 4 -2.474 0.466 -5.858 1.00 44.12 H new ATOM 0 HD2 PHE A 4 0.205 -2.799 -6.417 1.00 73.42 H new ATOM 0 HE1 PHE A 4 -4.370 -0.990 -6.425 1.00 60.23 H new ATOM 0 HE2 PHE A 4 -1.690 -4.257 -6.987 1.00 24.35 H new ATOM 0 HZ PHE A 4 -3.981 -3.356 -6.986 1.00 11.11 H new ATOM 80 N TRP A 5 0.914 2.718 -7.311 1.00 25.33 N ATOM 81 CA TRP A 5 0.394 3.991 -7.794 1.00 54.42 C ATOM 82 C TRP A 5 0.421 4.048 -9.318 1.00 30.44 C ATOM 83 O TRP A 5 -0.469 4.624 -9.943 1.00 52.34 O ATOM 84 CB TRP A 5 1.205 5.151 -7.214 1.00 70.11 C ATOM 85 CG TRP A 5 2.544 5.324 -7.866 1.00 35.12 C ATOM 86 CD1 TRP A 5 3.459 4.346 -8.130 1.00 22.43 C ATOM 87 CD2 TRP A 5 3.117 6.550 -8.334 1.00 33.51 C ATOM 88 NE1 TRP A 5 4.567 4.889 -8.734 1.00 2.35 N ATOM 89 CE2 TRP A 5 4.382 6.239 -8.871 1.00 14.51 C ATOM 90 CE3 TRP A 5 2.684 7.878 -8.354 1.00 1.14 C ATOM 91 CZ2 TRP A 5 5.216 7.210 -9.419 1.00 55.40 C ATOM 92 CZ3 TRP A 5 3.513 8.841 -8.898 1.00 20.43 C ATOM 93 CH2 TRP A 5 4.767 8.503 -9.425 1.00 54.11 C ATOM 0 H TRP A 5 1.790 2.790 -6.794 1.00 25.33 H new ATOM 0 HA TRP A 5 -0.641 4.080 -7.464 1.00 54.42 H new ATOM 0 HB2 TRP A 5 0.634 6.073 -7.322 1.00 70.11 H new ATOM 0 HB3 TRP A 5 1.347 4.987 -6.146 1.00 70.11 H new ATOM 0 HD1 TRP A 5 3.331 3.299 -7.898 1.00 22.43 H new ATOM 0 HE1 TRP A 5 5.393 4.371 -9.032 1.00 2.35 H new ATOM 0 HE3 TRP A 5 1.719 8.147 -7.952 1.00 1.14 H new ATOM 0 HZ2 TRP A 5 6.183 6.952 -9.825 1.00 55.40 H new ATOM 0 HZ3 TRP A 5 3.189 9.871 -8.917 1.00 20.43 H new ATOM 0 HH2 TRP A 5 5.391 9.278 -9.844 1.00 54.11 H new ATOM 104 N HIS A 6 1.448 3.445 -9.910 1.00 15.25 N ATOM 105 CA HIS A 6 1.590 3.426 -11.361 1.00 55.41 C ATOM 106 C HIS A 6 1.386 2.017 -11.909 1.00 24.03 C ATOM 107 O HIS A 6 0.781 1.832 -12.964 1.00 54.24 O ATOM 108 CB HIS A 6 2.968 3.950 -11.767 1.00 14.04 C ATOM 109 CG HIS A 6 3.140 4.098 -13.247 1.00 25.40 C ATOM 110 ND1 HIS A 6 3.276 3.022 -14.100 1.00 12.52 N ATOM 111 CD2 HIS A 6 3.198 5.203 -14.026 1.00 10.23 C ATOM 112 CE1 HIS A 6 3.411 3.460 -15.339 1.00 12.42 C ATOM 113 NE2 HIS A 6 3.366 4.780 -15.321 1.00 45.43 N ATOM 0 H HIS A 6 2.193 2.964 -9.407 1.00 15.25 H new ATOM 0 HA HIS A 6 0.824 4.075 -11.785 1.00 55.41 H new ATOM 0 HB2 HIS A 6 3.135 4.917 -11.292 1.00 14.04 H new ATOM 0 HB3 HIS A 6 3.732 3.272 -11.387 1.00 14.04 H new ATOM 0 HD2 HIS A 6 3.126 6.227 -13.691 1.00 10.23 H new ATOM 0 HE1 HIS A 6 3.537 2.844 -16.217 1.00 12.42 H new ATOM 0 HE2 HIS A 6 3.444 5.387 -16.137 1.00 45.43 H new ATOM 121 N ARG A 7 1.897 1.027 -11.185 1.00 24.45 N ATOM 122 CA ARG A 7 1.774 -0.366 -11.599 1.00 53.40 C ATOM 123 C ARG A 7 0.336 -0.853 -11.445 1.00 30.13 C ATOM 124 O ARG A 7 -0.335 -1.162 -12.429 1.00 25.23 O ATOM 125 CB ARG A 7 2.714 -1.250 -10.778 1.00 42.12 C ATOM 126 CG ARG A 7 4.162 -0.787 -10.803 1.00 53.12 C ATOM 127 CD ARG A 7 5.052 -1.781 -11.533 1.00 11.31 C ATOM 128 NE ARG A 7 5.982 -1.117 -12.443 1.00 32.12 N ATOM 129 CZ ARG A 7 6.990 -1.738 -13.044 1.00 43.15 C ATOM 130 NH1 ARG A 7 7.198 -3.030 -12.834 1.00 74.52 N ATOM 131 NH2 ARG A 7 7.794 -1.066 -13.859 1.00 14.30 N ATOM 0 H ARG A 7 2.400 1.163 -10.308 1.00 24.45 H new ATOM 0 HA ARG A 7 2.052 -0.432 -12.651 1.00 53.40 H new ATOM 0 HB2 ARG A 7 2.367 -1.274 -9.745 1.00 42.12 H new ATOM 0 HB3 ARG A 7 2.661 -2.271 -11.156 1.00 42.12 H new ATOM 0 HG2 ARG A 7 4.226 0.186 -11.290 1.00 53.12 H new ATOM 0 HG3 ARG A 7 4.521 -0.657 -9.782 1.00 53.12 H new ATOM 0 HD2 ARG A 7 5.613 -2.368 -10.806 1.00 11.31 H new ATOM 0 HD3 ARG A 7 4.431 -2.479 -12.095 1.00 11.31 H new ATOM 0 HE ARG A 7 5.850 -0.122 -12.627 1.00 32.12 H new ATOM 0 HH11 ARG A 7 6.583 -3.551 -12.209 1.00 74.52 H new ATOM 0 HH12 ARG A 7 7.973 -3.504 -13.297 1.00 74.52 H new ATOM 0 HH21 ARG A 7 7.638 -0.072 -14.024 1.00 14.30 H new ATOM 0 HH22 ARG A 7 8.568 -1.544 -14.320 1.00 14.30 H new ATOM 145 N GLY A 8 -0.131 -0.920 -10.201 1.00 42.34 N ATOM 146 CA GLY A 8 -1.485 -1.371 -9.941 1.00 13.12 C ATOM 147 C GLY A 8 -2.524 -0.535 -10.662 1.00 62.14 C ATOM 148 O GLY A 8 -3.658 -0.972 -10.855 1.00 74.13 O ATOM 0 H GLY A 8 0.405 -0.670 -9.370 1.00 42.34 H new ATOM 0 HA2 GLY A 8 -1.583 -2.412 -10.249 1.00 13.12 H new ATOM 0 HA3 GLY A 8 -1.676 -1.337 -8.868 1.00 13.12 H new ATOM 152 N VAL A 9 -2.136 0.672 -11.061 1.00 54.43 N ATOM 153 CA VAL A 9 -3.042 1.572 -11.765 1.00 54.11 C ATOM 154 C VAL A 9 -2.936 1.389 -13.275 1.00 31.32 C ATOM 155 O VAL A 9 -3.779 1.872 -14.032 1.00 2.13 O ATOM 156 CB VAL A 9 -2.754 3.044 -11.416 1.00 54.43 C ATOM 157 CG1 VAL A 9 -3.756 3.961 -12.102 1.00 1.52 C ATOM 158 CG2 VAL A 9 -2.777 3.249 -9.909 1.00 62.30 C ATOM 0 H VAL A 9 -1.201 1.049 -10.909 1.00 54.43 H new ATOM 0 HA VAL A 9 -4.052 1.320 -11.442 1.00 54.11 H new ATOM 0 HB VAL A 9 -1.758 3.297 -11.779 1.00 54.43 H new ATOM 0 HG11 VAL A 9 -3.537 4.997 -11.844 1.00 1.52 H new ATOM 0 HG12 VAL A 9 -3.686 3.833 -13.182 1.00 1.52 H new ATOM 0 HG13 VAL A 9 -4.764 3.710 -11.772 1.00 1.52 H new ATOM 0 HG21 VAL A 9 -2.571 4.295 -9.681 1.00 62.30 H new ATOM 0 HG22 VAL A 9 -3.759 2.979 -9.520 1.00 62.30 H new ATOM 0 HG23 VAL A 9 -2.017 2.620 -9.445 1.00 62.30 H new ATOM 168 N THR A 10 -1.894 0.686 -13.708 1.00 50.03 N ATOM 169 CA THR A 10 -1.676 0.439 -15.128 1.00 32.41 C ATOM 170 C THR A 10 -2.868 -0.280 -15.750 1.00 22.52 C ATOM 171 O THR A 10 -3.008 -0.329 -16.972 1.00 73.00 O ATOM 172 CB THR A 10 -0.405 -0.399 -15.364 1.00 33.24 C ATOM 173 OG1 THR A 10 0.092 -0.173 -16.687 1.00 4.50 O ATOM 174 CG2 THR A 10 -0.690 -1.881 -15.170 1.00 54.14 C ATOM 0 H THR A 10 -1.188 0.278 -13.096 1.00 50.03 H new ATOM 0 HA THR A 10 -1.554 1.412 -15.603 1.00 32.41 H new ATOM 0 HB THR A 10 0.346 -0.092 -14.637 1.00 33.24 H new ATOM 0 HG1 THR A 10 -0.656 -0.162 -17.320 1.00 4.50 H new ATOM 0 HG21 THR A 10 0.222 -2.452 -15.342 1.00 54.14 H new ATOM 0 HG22 THR A 10 -1.040 -2.054 -14.152 1.00 54.14 H new ATOM 0 HG23 THR A 10 -1.456 -2.200 -15.877 1.00 54.14 H new ATOM 182 N LYS A 11 -3.725 -0.838 -14.901 1.00 50.05 N ATOM 183 CA LYS A 11 -4.907 -1.554 -15.367 1.00 51.41 C ATOM 184 C LYS A 11 -5.700 -0.707 -16.358 1.00 34.34 C ATOM 185 O LYS A 11 -6.188 -1.212 -17.369 1.00 21.41 O ATOM 186 CB LYS A 11 -5.796 -1.938 -14.182 1.00 3.21 C ATOM 187 CG LYS A 11 -7.187 -1.330 -14.243 1.00 24.45 C ATOM 188 CD LYS A 11 -8.039 -1.771 -13.064 1.00 52.34 C ATOM 189 CE LYS A 11 -8.986 -2.896 -13.452 1.00 34.04 C ATOM 190 NZ LYS A 11 -10.145 -2.398 -14.243 1.00 52.11 N ATOM 0 H LYS A 11 -3.623 -0.808 -13.887 1.00 50.05 H new ATOM 0 HA LYS A 11 -4.576 -2.461 -15.874 1.00 51.41 H new ATOM 0 HB2 LYS A 11 -5.885 -3.024 -14.142 1.00 3.21 H new ATOM 0 HB3 LYS A 11 -5.311 -1.623 -13.258 1.00 3.21 H new ATOM 0 HG2 LYS A 11 -7.110 -0.243 -14.251 1.00 24.45 H new ATOM 0 HG3 LYS A 11 -7.673 -1.622 -15.174 1.00 24.45 H new ATOM 0 HD2 LYS A 11 -7.393 -2.102 -12.250 1.00 52.34 H new ATOM 0 HD3 LYS A 11 -8.613 -0.923 -12.691 1.00 52.34 H new ATOM 0 HE2 LYS A 11 -8.444 -3.643 -14.033 1.00 34.04 H new ATOM 0 HE3 LYS A 11 -9.348 -3.393 -12.552 1.00 34.04 H new ATOM 0 HZ1 LYS A 11 -10.784 -3.190 -14.459 1.00 52.11 H new ATOM 0 HZ2 LYS A 11 -10.658 -1.679 -13.693 1.00 52.11 H new ATOM 0 HZ3 LYS A 11 -9.804 -1.977 -15.131 1.00 52.11 H new ATOM 204 N ARG A 12 -5.824 0.582 -16.061 1.00 14.22 N ATOM 205 CA ARG A 12 -6.558 1.498 -16.926 1.00 13.13 C ATOM 206 C ARG A 12 -5.670 2.006 -18.058 1.00 73.20 C ATOM 207 O ARG A 12 -6.162 2.505 -19.070 1.00 73.52 O ATOM 208 CB ARG A 12 -7.095 2.679 -16.115 1.00 43.41 C ATOM 209 CG ARG A 12 -6.007 3.607 -15.598 1.00 32.35 C ATOM 210 CD ARG A 12 -5.691 4.707 -16.598 1.00 42.22 C ATOM 211 NE ARG A 12 -5.810 6.037 -16.006 1.00 21.34 N ATOM 212 CZ ARG A 12 -6.966 6.674 -15.856 1.00 20.41 C ATOM 213 NH1 ARG A 12 -8.096 6.105 -16.253 1.00 51.30 N ATOM 214 NH2 ARG A 12 -6.993 7.882 -15.307 1.00 72.45 N ATOM 0 H ARG A 12 -5.426 1.016 -15.228 1.00 14.22 H new ATOM 0 HA ARG A 12 -7.396 0.954 -17.361 1.00 13.13 H new ATOM 0 HB2 ARG A 12 -7.785 3.251 -16.735 1.00 43.41 H new ATOM 0 HB3 ARG A 12 -7.668 2.298 -15.270 1.00 43.41 H new ATOM 0 HG2 ARG A 12 -6.325 4.052 -14.655 1.00 32.35 H new ATOM 0 HG3 ARG A 12 -5.105 3.032 -15.391 1.00 32.35 H new ATOM 0 HD2 ARG A 12 -4.679 4.570 -16.980 1.00 42.22 H new ATOM 0 HD3 ARG A 12 -6.367 4.628 -17.450 1.00 42.22 H new ATOM 0 HE ARG A 12 -4.959 6.502 -15.690 1.00 21.34 H new ATOM 0 HH11 ARG A 12 -8.079 5.176 -16.675 1.00 51.30 H new ATOM 0 HH12 ARG A 12 -8.982 6.596 -16.137 1.00 51.30 H new ATOM 0 HH21 ARG A 12 -6.126 8.322 -15.000 1.00 72.45 H new ATOM 0 HH22 ARG A 12 -7.881 8.370 -15.192 1.00 72.45 H new ATOM 228 N SER A 13 -4.360 1.876 -17.879 1.00 64.51 N ATOM 229 CA SER A 13 -3.403 2.325 -18.883 1.00 63.14 C ATOM 230 C SER A 13 -3.161 1.239 -19.927 1.00 64.14 C ATOM 231 O SER A 13 -2.664 1.512 -21.021 1.00 4.11 O ATOM 232 CB SER A 13 -2.080 2.714 -18.220 1.00 52.41 C ATOM 233 OG SER A 13 -1.038 2.804 -19.176 1.00 5.34 O ATOM 0 H SER A 13 -3.937 1.463 -17.048 1.00 64.51 H new ATOM 0 HA SER A 13 -3.822 3.199 -19.383 1.00 63.14 H new ATOM 0 HB2 SER A 13 -2.193 3.670 -17.709 1.00 52.41 H new ATOM 0 HB3 SER A 13 -1.819 1.976 -17.461 1.00 52.41 H new ATOM 0 HG SER A 13 -0.204 3.055 -18.728 1.00 5.34 H new ATOM 239 N LEU A 14 -3.515 0.006 -19.582 1.00 52.14 N ATOM 240 CA LEU A 14 -3.337 -1.123 -20.489 1.00 33.14 C ATOM 241 C LEU A 14 -4.648 -1.473 -21.186 1.00 21.40 C ATOM 242 O LEU A 14 -4.650 -1.963 -22.315 1.00 72.32 O ATOM 243 CB LEU A 14 -2.813 -2.339 -19.723 1.00 61.10 C ATOM 244 CG LEU A 14 -3.745 -2.913 -18.655 1.00 61.35 C ATOM 245 CD1 LEU A 14 -4.668 -3.960 -19.260 1.00 12.21 C ATOM 246 CD2 LEU A 14 -2.940 -3.508 -17.509 1.00 13.32 C ATOM 0 H LEU A 14 -3.927 -0.238 -18.681 1.00 52.14 H new ATOM 0 HA LEU A 14 -2.609 -0.837 -21.248 1.00 33.14 H new ATOM 0 HB2 LEU A 14 -2.588 -3.127 -20.442 1.00 61.10 H new ATOM 0 HB3 LEU A 14 -1.872 -2.065 -19.246 1.00 61.10 H new ATOM 0 HG LEU A 14 -4.357 -2.102 -18.260 1.00 61.35 H new ATOM 0 HD11 LEU A 14 -5.324 -4.358 -18.486 1.00 12.21 H new ATOM 0 HD12 LEU A 14 -5.270 -3.504 -20.046 1.00 12.21 H new ATOM 0 HD13 LEU A 14 -4.073 -4.770 -19.682 1.00 12.21 H new ATOM 0 HD21 LEU A 14 -3.619 -3.912 -16.758 1.00 13.32 H new ATOM 0 HD22 LEU A 14 -2.302 -4.307 -17.888 1.00 13.32 H new ATOM 0 HD23 LEU A 14 -2.321 -2.732 -17.058 1.00 13.32 H new ATOM 258 N SER A 15 -5.761 -1.217 -20.506 1.00 40.01 N ATOM 259 CA SER A 15 -7.079 -1.507 -21.060 1.00 4.44 C ATOM 260 C SER A 15 -7.065 -1.397 -22.581 1.00 64.53 C ATOM 261 O SER A 15 -7.368 -2.350 -23.300 1.00 54.44 O ATOM 262 CB SER A 15 -8.121 -0.550 -20.478 1.00 10.21 C ATOM 263 OG SER A 15 -7.528 0.354 -19.561 1.00 35.41 O ATOM 0 H SER A 15 -5.777 -0.810 -19.571 1.00 40.01 H new ATOM 0 HA SER A 15 -7.343 -2.529 -20.790 1.00 4.44 H new ATOM 0 HB2 SER A 15 -8.599 0.006 -21.284 1.00 10.21 H new ATOM 0 HB3 SER A 15 -8.903 -1.120 -19.977 1.00 10.21 H new ATOM 0 HG SER A 15 -8.033 1.194 -19.557 1.00 35.41 H new ATOM 269 N PRO A 16 -6.703 -0.208 -23.085 1.00 14.00 N ATOM 270 CA PRO A 16 -6.640 0.055 -24.526 1.00 12.43 C ATOM 271 C PRO A 16 -5.494 -0.689 -25.201 1.00 44.13 C ATOM 272 O PRO A 16 -4.641 -0.080 -25.849 1.00 74.43 O ATOM 273 CB PRO A 16 -6.414 1.567 -24.600 1.00 43.42 C ATOM 274 CG PRO A 16 -5.759 1.917 -23.308 1.00 70.44 C ATOM 275 CD PRO A 16 -6.328 0.971 -22.287 1.00 13.31 C ATOM 0 HA PRO A 16 -7.539 -0.281 -25.042 1.00 12.43 H new ATOM 0 HB2 PRO A 16 -5.783 1.832 -25.448 1.00 43.42 H new ATOM 0 HB3 PRO A 16 -7.355 2.102 -24.724 1.00 43.42 H new ATOM 0 HG2 PRO A 16 -4.676 1.811 -23.378 1.00 70.44 H new ATOM 0 HG3 PRO A 16 -5.961 2.953 -23.036 1.00 70.44 H new ATOM 0 HD2 PRO A 16 -5.596 0.720 -21.520 1.00 13.31 H new ATOM 0 HD3 PRO A 16 -7.190 1.401 -21.777 1.00 13.31 H new ATOM 283 N HIS A 17 -5.478 -2.009 -25.046 1.00 72.13 N ATOM 284 CA HIS A 17 -4.436 -2.837 -25.643 1.00 1.21 C ATOM 285 C HIS A 17 -5.031 -4.099 -26.259 1.00 60.23 C ATOM 286 O HIS A 17 -6.247 -4.213 -26.413 1.00 12.41 O ATOM 287 CB HIS A 17 -3.390 -3.212 -24.593 1.00 21.32 C ATOM 288 CG HIS A 17 -3.846 -4.282 -23.649 1.00 63.43 C ATOM 289 ND1 HIS A 17 -2.977 -5.134 -23.001 1.00 65.30 N ATOM 290 CD2 HIS A 17 -5.088 -4.636 -23.245 1.00 11.53 C ATOM 291 CE1 HIS A 17 -3.665 -5.966 -22.240 1.00 23.22 C ATOM 292 NE2 HIS A 17 -4.949 -5.684 -22.369 1.00 64.32 N ATOM 0 H HIS A 17 -6.175 -2.528 -24.512 1.00 72.13 H new ATOM 0 HA HIS A 17 -3.956 -2.260 -26.434 1.00 1.21 H new ATOM 0 HB2 HIS A 17 -2.484 -3.547 -25.098 1.00 21.32 H new ATOM 0 HB3 HIS A 17 -3.126 -2.322 -24.021 1.00 21.32 H new ATOM 0 HD1 HIS A 17 -1.961 -5.123 -23.095 1.00 65.30 H new ATOM 0 HD2 HIS A 17 -6.016 -4.179 -23.554 1.00 11.53 H new ATOM 0 HE1 HIS A 17 -3.249 -6.745 -21.618 1.00 23.22 H new ATOM 300 N ARG A 18 -4.166 -5.045 -26.611 1.00 43.31 N ATOM 301 CA ARG A 18 -4.606 -6.298 -27.213 1.00 1.44 C ATOM 302 C ARG A 18 -5.765 -6.901 -26.425 1.00 72.01 C ATOM 303 O ARG A 18 -5.590 -7.448 -25.336 1.00 70.01 O ATOM 304 CB ARG A 18 -3.446 -7.293 -27.276 1.00 42.21 C ATOM 305 CG ARG A 18 -2.743 -7.324 -28.623 1.00 51.15 C ATOM 306 CD ARG A 18 -1.322 -7.852 -28.499 1.00 14.22 C ATOM 307 NE ARG A 18 -0.329 -6.797 -28.683 1.00 24.54 N ATOM 308 CZ ARG A 18 0.982 -7.003 -28.617 1.00 30.45 C ATOM 309 NH1 ARG A 18 1.454 -8.218 -28.373 1.00 21.11 N ATOM 310 NH2 ARG A 18 1.823 -5.993 -28.795 1.00 4.10 N ATOM 0 H ARG A 18 -3.156 -4.967 -26.490 1.00 43.31 H new ATOM 0 HA ARG A 18 -4.949 -6.085 -28.226 1.00 1.44 H new ATOM 0 HB2 ARG A 18 -2.720 -7.041 -26.503 1.00 42.21 H new ATOM 0 HB3 ARG A 18 -3.821 -8.291 -27.049 1.00 42.21 H new ATOM 0 HG2 ARG A 18 -3.306 -7.951 -29.314 1.00 51.15 H new ATOM 0 HG3 ARG A 18 -2.723 -6.320 -29.047 1.00 51.15 H new ATOM 0 HD2 ARG A 18 -1.189 -8.308 -27.518 1.00 14.22 H new ATOM 0 HD3 ARG A 18 -1.160 -8.635 -29.239 1.00 14.22 H new ATOM 0 HE ARG A 18 -0.660 -5.851 -28.872 1.00 24.54 H new ATOM 0 HH11 ARG A 18 0.810 -8.997 -28.235 1.00 21.11 H new ATOM 0 HH12 ARG A 18 2.461 -8.373 -28.323 1.00 21.11 H new ATOM 0 HH21 ARG A 18 1.464 -5.057 -28.983 1.00 4.10 H new ATOM 0 HH22 ARG A 18 2.829 -6.152 -28.744 1.00 4.10 H new ATOM 324 N PRO A 19 -6.979 -6.800 -26.987 1.00 1.30 N ATOM 325 CA PRO A 19 -8.191 -7.329 -26.355 1.00 23.43 C ATOM 326 C PRO A 19 -8.217 -8.854 -26.339 1.00 54.02 C ATOM 327 O PRO A 19 -9.153 -9.462 -25.819 1.00 61.54 O ATOM 328 CB PRO A 19 -9.318 -6.784 -27.235 1.00 43.22 C ATOM 329 CG PRO A 19 -8.684 -6.558 -28.565 1.00 13.14 C ATOM 330 CD PRO A 19 -7.262 -6.161 -28.283 1.00 44.42 C ATOM 0 HA PRO A 19 -8.268 -7.032 -25.309 1.00 23.43 H new ATOM 0 HB2 PRO A 19 -10.143 -7.492 -27.305 1.00 43.22 H new ATOM 0 HB3 PRO A 19 -9.726 -5.859 -26.828 1.00 43.22 H new ATOM 0 HG2 PRO A 19 -8.724 -7.461 -29.175 1.00 13.14 H new ATOM 0 HG3 PRO A 19 -9.205 -5.777 -29.118 1.00 13.14 H new ATOM 0 HD2 PRO A 19 -6.585 -6.513 -29.061 1.00 44.42 H new ATOM 0 HD3 PRO A 19 -7.150 -5.078 -28.230 1.00 44.42 H new ATOM 338 N ARG A 20 -7.185 -9.465 -26.911 1.00 73.14 N ATOM 339 CA ARG A 20 -7.091 -10.919 -26.964 1.00 34.14 C ATOM 340 C ARG A 20 -7.096 -11.515 -25.559 1.00 12.01 C ATOM 341 O ARG A 20 -8.050 -12.183 -25.160 1.00 34.41 O ATOM 342 CB ARG A 20 -5.822 -11.343 -27.705 1.00 32.22 C ATOM 343 CG ARG A 20 -5.355 -10.333 -28.740 1.00 72.12 C ATOM 344 CD ARG A 20 -4.408 -10.966 -29.748 1.00 53.30 C ATOM 345 NE ARG A 20 -4.978 -10.993 -31.092 1.00 74.13 N ATOM 346 CZ ARG A 20 -4.538 -11.787 -32.061 1.00 64.54 C ATOM 347 NH1 ARG A 20 -3.527 -12.616 -31.836 1.00 41.41 N ATOM 348 NH2 ARG A 20 -5.108 -11.755 -33.259 1.00 13.21 N ATOM 0 H ARG A 20 -6.402 -8.976 -27.344 1.00 73.14 H new ATOM 0 HA ARG A 20 -7.961 -11.295 -27.503 1.00 34.14 H new ATOM 0 HB2 ARG A 20 -5.024 -11.503 -26.980 1.00 32.22 H new ATOM 0 HB3 ARG A 20 -6.001 -12.299 -28.197 1.00 32.22 H new ATOM 0 HG2 ARG A 20 -6.218 -9.918 -29.261 1.00 72.12 H new ATOM 0 HG3 ARG A 20 -4.855 -9.503 -28.241 1.00 72.12 H new ATOM 0 HD2 ARG A 20 -3.470 -10.410 -29.763 1.00 53.30 H new ATOM 0 HD3 ARG A 20 -4.171 -11.983 -29.434 1.00 53.30 H new ATOM 0 HE ARG A 20 -5.757 -10.368 -31.298 1.00 74.13 H new ATOM 0 HH11 ARG A 20 -3.086 -12.645 -30.917 1.00 41.41 H new ATOM 0 HH12 ARG A 20 -3.191 -13.225 -32.582 1.00 41.41 H new ATOM 0 HH21 ARG A 20 -5.886 -11.120 -33.437 1.00 13.21 H new ATOM 0 HH22 ARG A 20 -4.768 -12.366 -34.002 1.00 13.21 H new ATOM 362 N HIS A 21 -6.023 -11.269 -24.813 1.00 55.45 N ATOM 363 CA HIS A 21 -5.904 -11.781 -23.453 1.00 1.30 C ATOM 364 C HIS A 21 -6.555 -10.828 -22.455 1.00 20.13 C ATOM 365 O HIS A 21 -6.808 -11.194 -21.307 1.00 70.10 O ATOM 366 CB HIS A 21 -4.433 -11.990 -23.092 1.00 11.34 C ATOM 367 CG HIS A 21 -3.633 -10.723 -23.080 1.00 35.33 C ATOM 368 ND1 HIS A 21 -2.448 -10.589 -22.389 1.00 45.42 N ATOM 369 CD2 HIS A 21 -3.855 -9.531 -23.681 1.00 2.13 C ATOM 370 CE1 HIS A 21 -1.975 -9.367 -22.564 1.00 61.55 C ATOM 371 NE2 HIS A 21 -2.810 -8.705 -23.345 1.00 30.52 N ATOM 0 H HIS A 21 -5.224 -10.718 -25.128 1.00 55.45 H new ATOM 0 HA HIS A 21 -6.422 -12.739 -23.404 1.00 1.30 H new ATOM 0 HB2 HIS A 21 -4.372 -12.458 -22.110 1.00 11.34 H new ATOM 0 HB3 HIS A 21 -3.988 -12.684 -23.804 1.00 11.34 H new ATOM 0 HD1 HIS A 21 -2.005 -11.318 -21.830 1.00 45.42 H new ATOM 0 HD2 HIS A 21 -4.697 -9.277 -24.308 1.00 2.13 H new ATOM 0 HE1 HIS A 21 -1.061 -8.976 -22.141 1.00 61.55 H new ATOM 379 N SER A 22 -6.823 -9.605 -22.900 1.00 4.42 N ATOM 380 CA SER A 22 -7.440 -8.598 -22.044 1.00 42.11 C ATOM 381 C SER A 22 -8.659 -9.169 -21.327 1.00 15.52 C ATOM 382 O SER A 22 -9.076 -8.659 -20.287 1.00 14.43 O ATOM 383 CB SER A 22 -7.845 -7.375 -22.870 1.00 32.43 C ATOM 384 OG SER A 22 -7.675 -6.180 -22.128 1.00 40.10 O ATOM 0 H SER A 22 -6.623 -9.287 -23.848 1.00 4.42 H new ATOM 0 HA SER A 22 -6.709 -8.295 -21.295 1.00 42.11 H new ATOM 0 HB2 SER A 22 -7.245 -7.331 -23.779 1.00 32.43 H new ATOM 0 HB3 SER A 22 -8.886 -7.470 -23.180 1.00 32.43 H new ATOM 0 HG SER A 22 -6.728 -6.067 -21.903 1.00 40.10 H new ATOM 390 N ARG A 23 -9.227 -10.230 -21.891 1.00 2.14 N ATOM 391 CA ARG A 23 -10.399 -10.870 -21.307 1.00 33.03 C ATOM 392 C ARG A 23 -10.083 -11.423 -19.920 1.00 61.02 C ATOM 393 O ARG A 23 -10.946 -11.457 -19.042 1.00 3.13 O ATOM 394 CB ARG A 23 -10.898 -11.996 -22.215 1.00 4.41 C ATOM 395 CG ARG A 23 -11.699 -11.505 -23.410 1.00 3.33 C ATOM 396 CD ARG A 23 -12.621 -12.589 -23.945 1.00 40.34 C ATOM 397 NE ARG A 23 -12.217 -13.044 -25.273 1.00 21.32 N ATOM 398 CZ ARG A 23 -12.757 -14.091 -25.887 1.00 34.04 C ATOM 399 NH1 ARG A 23 -13.719 -14.786 -25.296 1.00 34.23 N ATOM 400 NH2 ARG A 23 -12.336 -14.444 -27.094 1.00 51.14 N ATOM 0 H ARG A 23 -8.894 -10.664 -22.752 1.00 2.14 H new ATOM 0 HA ARG A 23 -11.181 -10.117 -21.210 1.00 33.03 H new ATOM 0 HB2 ARG A 23 -10.043 -12.569 -22.572 1.00 4.41 H new ATOM 0 HB3 ARG A 23 -11.516 -12.677 -21.629 1.00 4.41 H new ATOM 0 HG2 ARG A 23 -12.288 -10.634 -23.122 1.00 3.33 H new ATOM 0 HG3 ARG A 23 -11.018 -11.183 -24.198 1.00 3.33 H new ATOM 0 HD2 ARG A 23 -12.624 -13.435 -23.257 1.00 40.34 H new ATOM 0 HD3 ARG A 23 -13.642 -12.209 -23.987 1.00 40.34 H new ATOM 0 HE ARG A 23 -11.480 -12.530 -25.755 1.00 21.32 H new ATOM 0 HH11 ARG A 23 -14.046 -14.517 -24.368 1.00 34.23 H new ATOM 0 HH12 ARG A 23 -14.132 -15.590 -25.769 1.00 34.23 H new ATOM 0 HH21 ARG A 23 -11.597 -13.911 -27.552 1.00 51.14 H new ATOM 0 HH22 ARG A 23 -12.752 -15.248 -27.564 1.00 51.14 H new ATOM 414 N LEU A 24 -8.841 -11.856 -19.731 1.00 14.11 N ATOM 415 CA LEU A 24 -8.410 -12.408 -18.451 1.00 74.23 C ATOM 416 C LEU A 24 -7.668 -11.360 -17.628 1.00 62.44 C ATOM 417 O LEU A 24 -7.419 -11.555 -16.439 1.00 2.41 O ATOM 418 CB LEU A 24 -7.513 -13.627 -18.676 1.00 14.24 C ATOM 419 CG LEU A 24 -6.095 -13.335 -19.168 1.00 34.02 C ATOM 420 CD1 LEU A 24 -5.197 -12.942 -18.005 1.00 52.34 C ATOM 421 CD2 LEU A 24 -5.526 -14.542 -19.900 1.00 10.43 C ATOM 0 H LEU A 24 -8.115 -11.836 -20.447 1.00 14.11 H new ATOM 0 HA LEU A 24 -9.298 -12.715 -17.898 1.00 74.23 H new ATOM 0 HB2 LEU A 24 -7.444 -14.180 -17.739 1.00 14.24 H new ATOM 0 HB3 LEU A 24 -7.999 -14.282 -19.399 1.00 14.24 H new ATOM 0 HG LEU A 24 -6.138 -12.499 -19.866 1.00 34.02 H new ATOM 0 HD11 LEU A 24 -4.192 -12.738 -18.374 1.00 52.34 H new ATOM 0 HD12 LEU A 24 -5.595 -12.049 -17.524 1.00 52.34 H new ATOM 0 HD13 LEU A 24 -5.160 -13.757 -17.283 1.00 52.34 H new ATOM 0 HD21 LEU A 24 -4.516 -14.317 -20.243 1.00 10.43 H new ATOM 0 HD22 LEU A 24 -5.497 -15.397 -19.224 1.00 10.43 H new ATOM 0 HD23 LEU A 24 -6.156 -14.778 -20.757 1.00 10.43 H new ATOM 433 N GLN A 25 -7.319 -10.250 -18.270 1.00 10.22 N ATOM 434 CA GLN A 25 -6.606 -9.171 -17.596 1.00 53.10 C ATOM 435 C GLN A 25 -7.583 -8.176 -16.978 1.00 31.12 C ATOM 436 O GLN A 25 -7.338 -7.641 -15.896 1.00 72.23 O ATOM 437 CB GLN A 25 -5.681 -8.451 -18.578 1.00 65.44 C ATOM 438 CG GLN A 25 -5.888 -6.946 -18.619 1.00 0.04 C ATOM 439 CD GLN A 25 -5.425 -6.259 -17.349 1.00 45.22 C ATOM 440 OE1 GLN A 25 -4.363 -6.574 -16.811 1.00 20.31 O ATOM 441 NE2 GLN A 25 -6.220 -5.313 -16.863 1.00 40.05 N ATOM 0 H GLN A 25 -7.518 -10.074 -19.255 1.00 10.22 H new ATOM 0 HA GLN A 25 -6.007 -9.609 -16.798 1.00 53.10 H new ATOM 0 HB2 GLN A 25 -4.646 -8.659 -18.308 1.00 65.44 H new ATOM 0 HB3 GLN A 25 -5.838 -8.858 -19.577 1.00 65.44 H new ATOM 0 HG2 GLN A 25 -5.347 -6.532 -19.470 1.00 0.04 H new ATOM 0 HG3 GLN A 25 -6.945 -6.733 -18.779 1.00 0.04 H new ATOM 0 HE21 GLN A 25 -7.091 -5.084 -17.341 1.00 40.05 H new ATOM 0 HE22 GLN A 25 -5.959 -4.815 -16.012 1.00 40.05 H new ATOM 450 N ARG A 26 -8.690 -7.932 -17.672 1.00 32.45 N ATOM 451 CA ARG A 26 -9.703 -7.000 -17.191 1.00 72.42 C ATOM 452 C ARG A 26 -10.088 -7.312 -15.748 1.00 3.23 C ATOM 453 O ARG A 26 -9.878 -6.496 -14.850 1.00 31.34 O ATOM 454 CB ARG A 26 -10.944 -7.058 -18.084 1.00 41.33 C ATOM 455 CG ARG A 26 -12.191 -7.543 -17.364 1.00 31.31 C ATOM 456 CD ARG A 26 -13.390 -7.594 -18.298 1.00 41.21 C ATOM 457 NE ARG A 26 -14.546 -6.894 -17.744 1.00 23.23 N ATOM 458 CZ ARG A 26 -15.764 -6.956 -18.269 1.00 71.33 C ATOM 459 NH1 ARG A 26 -15.984 -7.683 -19.356 1.00 54.24 N ATOM 460 NH2 ARG A 26 -16.765 -6.291 -17.707 1.00 73.31 N ATOM 0 H ARG A 26 -8.908 -8.367 -18.569 1.00 32.45 H new ATOM 0 HA ARG A 26 -9.283 -5.995 -17.228 1.00 72.42 H new ATOM 0 HB2 ARG A 26 -11.134 -6.065 -18.493 1.00 41.33 H new ATOM 0 HB3 ARG A 26 -10.743 -7.717 -18.928 1.00 41.33 H new ATOM 0 HG2 ARG A 26 -12.010 -8.534 -16.948 1.00 31.31 H new ATOM 0 HG3 ARG A 26 -12.409 -6.881 -16.526 1.00 31.31 H new ATOM 0 HD2 ARG A 26 -13.122 -7.149 -19.256 1.00 41.21 H new ATOM 0 HD3 ARG A 26 -13.654 -8.634 -18.492 1.00 41.21 H new ATOM 0 HE ARG A 26 -14.410 -6.326 -16.908 1.00 23.23 H new ATOM 0 HH11 ARG A 26 -15.217 -8.196 -19.790 1.00 54.24 H new ATOM 0 HH12 ARG A 26 -16.920 -7.729 -19.758 1.00 54.24 H new ATOM 0 HH21 ARG A 26 -16.599 -5.731 -16.871 1.00 73.31 H new ATOM 0 HH22 ARG A 26 -17.700 -6.339 -18.111 1.00 73.31 H new TER 474 ARG A 26