USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=9 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= -1.76 K(o=-3,f=-6.7!) USER MOD Set 1.2: A 21 HIS : no HE2:sc= -2.61 X(o=-3,f=-3.4) USER MOD Set 1.3: A 22 SER OG : rot 62:sc= 1.35 USER MOD Set 2.1: A 1 TYR N :NH3+ 139:sc= 0.201 (180deg=0.0191) USER MOD Set 2.2: A 3 HIS : no HD1:sc= -0.947 K(o=-0.75,f=-1.5) 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 X(o=0,f=0) USER MOD Single : A 10 THR OG1 : rot -40:sc= 0.0015 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= -0.003 USER MOD Single : A 15 SER OG : rot 151:sc= -1.52 USER MOD Single : A 25 GLN : amide:sc= -6.76! C(o=-6.8!,f=-6.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 3.433 -1.590 -2.589 1.00 3.23 N ATOM 2 CA TYR A 1 3.101 -0.606 -1.565 1.00 44.01 C ATOM 3 C TYR A 1 2.721 0.730 -2.196 1.00 62.13 C ATOM 4 O TYR A 1 1.555 1.125 -2.186 1.00 1.12 O ATOM 5 CB TYR A 1 4.281 -0.414 -0.611 1.00 21.35 C ATOM 6 CG TYR A 1 4.620 -1.652 0.189 1.00 64.01 C ATOM 7 CD1 TYR A 1 3.780 -2.102 1.200 1.00 53.12 C ATOM 8 CD2 TYR A 1 5.782 -2.371 -0.066 1.00 14.05 C ATOM 9 CE1 TYR A 1 4.086 -3.232 1.933 1.00 12.24 C ATOM 10 CE2 TYR A 1 6.095 -3.503 0.662 1.00 50.30 C ATOM 11 CZ TYR A 1 5.244 -3.929 1.660 1.00 1.04 C ATOM 12 OH TYR A 1 5.553 -5.055 2.388 1.00 24.03 O ATOM 0 H1 TYR A 1 4.260 -2.142 -2.285 1.00 3.23 H new ATOM 0 H2 TYR A 1 2.625 -2.228 -2.732 1.00 3.23 H new ATOM 0 H3 TYR A 1 3.651 -1.102 -3.481 1.00 3.23 H new ATOM 0 HA TYR A 1 2.245 -0.979 -1.003 1.00 44.01 H new ATOM 0 HB2 TYR A 1 5.157 -0.112 -1.186 1.00 21.35 H new ATOM 0 HB3 TYR A 1 4.053 0.401 0.076 1.00 21.35 H new ATOM 0 HD1 TYR A 1 2.872 -1.559 1.417 1.00 53.12 H new ATOM 0 HD2 TYR A 1 6.451 -2.039 -0.846 1.00 14.05 H new ATOM 0 HE1 TYR A 1 3.422 -3.568 2.716 1.00 12.24 H new ATOM 0 HE2 TYR A 1 7.001 -4.051 0.451 1.00 50.30 H new ATOM 0 HH TYR A 1 6.401 -5.428 2.069 1.00 24.03 H new ATOM 22 N TYR A 2 3.714 1.421 -2.746 1.00 32.41 N ATOM 23 CA TYR A 2 3.486 2.713 -3.381 1.00 13.21 C ATOM 24 C TYR A 2 3.412 2.569 -4.898 1.00 13.41 C ATOM 25 O TYR A 2 2.617 3.239 -5.559 1.00 31.12 O ATOM 26 CB TYR A 2 4.598 3.693 -3.004 1.00 12.51 C ATOM 27 CG TYR A 2 5.820 3.026 -2.415 1.00 72.42 C ATOM 28 CD1 TYR A 2 6.738 2.373 -3.228 1.00 63.23 C ATOM 29 CD2 TYR A 2 6.056 3.046 -1.046 1.00 54.32 C ATOM 30 CE1 TYR A 2 7.856 1.760 -2.695 1.00 10.51 C ATOM 31 CE2 TYR A 2 7.171 2.438 -0.504 1.00 43.12 C ATOM 32 CZ TYR A 2 8.068 1.796 -1.333 1.00 3.35 C ATOM 33 OH TYR A 2 9.180 1.188 -0.796 1.00 41.04 O ATOM 0 H TYR A 2 4.684 1.107 -2.765 1.00 32.41 H new ATOM 0 HA TYR A 2 2.532 3.101 -3.024 1.00 13.21 H new ATOM 0 HB2 TYR A 2 4.893 4.254 -3.891 1.00 12.51 H new ATOM 0 HB3 TYR A 2 4.207 4.414 -2.286 1.00 12.51 H new ATOM 0 HD1 TYR A 2 6.575 2.344 -4.295 1.00 63.23 H new ATOM 0 HD2 TYR A 2 5.355 3.546 -0.394 1.00 54.32 H new ATOM 0 HE1 TYR A 2 8.559 1.256 -3.341 1.00 10.51 H new ATOM 0 HE2 TYR A 2 7.340 2.465 0.562 1.00 43.12 H new ATOM 0 HH TYR A 2 9.180 1.307 0.177 1.00 41.04 H new ATOM 43 N HIS A 3 4.246 1.690 -5.444 1.00 10.31 N ATOM 44 CA HIS A 3 4.275 1.456 -6.883 1.00 45.33 C ATOM 45 C HIS A 3 2.873 1.184 -7.418 1.00 52.03 C ATOM 46 O HIS A 3 2.600 1.380 -8.603 1.00 2.22 O ATOM 47 CB HIS A 3 5.196 0.281 -7.211 1.00 61.54 C ATOM 48 CG HIS A 3 4.561 -1.058 -6.991 1.00 13.45 C ATOM 49 ND1 HIS A 3 3.901 -1.395 -5.828 1.00 14.43 N ATOM 50 CD2 HIS A 3 4.485 -2.145 -7.793 1.00 25.23 C ATOM 51 CE1 HIS A 3 3.448 -2.632 -5.923 1.00 65.25 C ATOM 52 NE2 HIS A 3 3.790 -3.110 -7.107 1.00 13.04 N ATOM 0 H HIS A 3 4.911 1.128 -4.912 1.00 10.31 H new ATOM 0 HA HIS A 3 4.660 2.355 -7.365 1.00 45.33 H new ATOM 0 HB2 HIS A 3 5.512 0.357 -8.251 1.00 61.54 H new ATOM 0 HB3 HIS A 3 6.095 0.353 -6.599 1.00 61.54 H new ATOM 0 HD2 HIS A 3 4.895 -2.237 -8.788 1.00 25.23 H new ATOM 0 HE1 HIS A 3 2.893 -3.162 -5.163 1.00 65.25 H new ATOM 0 HE2 HIS A 3 3.573 -4.044 -7.455 1.00 13.04 H new ATOM 60 N PHE A 4 1.987 0.730 -6.538 1.00 13.31 N ATOM 61 CA PHE A 4 0.613 0.429 -6.922 1.00 55.31 C ATOM 62 C PHE A 4 -0.075 1.665 -7.496 1.00 63.24 C ATOM 63 O PHE A 4 -1.118 1.564 -8.143 1.00 25.24 O ATOM 64 CB PHE A 4 -0.174 -0.092 -5.717 1.00 42.24 C ATOM 65 CG PHE A 4 -1.098 -1.228 -6.051 1.00 24.33 C ATOM 66 CD1 PHE A 4 -2.470 -1.084 -5.922 1.00 45.20 C ATOM 67 CD2 PHE A 4 -0.594 -2.441 -6.492 1.00 61.21 C ATOM 68 CE1 PHE A 4 -3.323 -2.127 -6.228 1.00 65.52 C ATOM 69 CE2 PHE A 4 -1.442 -3.488 -6.800 1.00 61.21 C ATOM 70 CZ PHE A 4 -2.808 -3.332 -6.667 1.00 3.42 C ATOM 0 H PHE A 4 2.196 0.562 -5.554 1.00 13.31 H new ATOM 0 HA PHE A 4 0.639 -0.342 -7.692 1.00 55.31 H new ATOM 0 HB2 PHE A 4 0.527 -0.418 -4.949 1.00 42.24 H new ATOM 0 HB3 PHE A 4 -0.755 0.726 -5.292 1.00 42.24 H new ATOM 0 HD1 PHE A 4 -2.878 -0.145 -5.578 1.00 45.20 H new ATOM 0 HD2 PHE A 4 0.473 -2.570 -6.596 1.00 61.21 H new ATOM 0 HE1 PHE A 4 -4.391 -2.001 -6.124 1.00 65.52 H new ATOM 0 HE2 PHE A 4 -1.037 -4.428 -7.145 1.00 61.21 H new ATOM 0 HZ PHE A 4 -3.472 -4.150 -6.905 1.00 3.42 H new ATOM 80 N TRP A 5 0.517 2.829 -7.255 1.00 61.13 N ATOM 81 CA TRP A 5 -0.038 4.085 -7.748 1.00 21.33 C ATOM 82 C TRP A 5 0.021 4.146 -9.270 1.00 2.21 C ATOM 83 O TRP A 5 -0.874 4.693 -9.914 1.00 55.21 O ATOM 84 CB TRP A 5 0.719 5.271 -7.147 1.00 72.42 C ATOM 85 CG TRP A 5 2.064 5.493 -7.769 1.00 23.02 C ATOM 86 CD1 TRP A 5 3.019 4.548 -8.015 1.00 45.42 C ATOM 87 CD2 TRP A 5 2.604 6.740 -8.221 1.00 22.34 C ATOM 88 NE1 TRP A 5 4.121 5.133 -8.593 1.00 33.01 N ATOM 89 CE2 TRP A 5 3.891 6.476 -8.730 1.00 54.34 C ATOM 90 CE3 TRP A 5 2.125 8.052 -8.246 1.00 44.31 C ATOM 91 CZ2 TRP A 5 4.702 7.478 -9.257 1.00 74.13 C ATOM 92 CZ3 TRP A 5 2.932 9.045 -8.769 1.00 13.30 C ATOM 93 CH2 TRP A 5 4.208 8.754 -9.270 1.00 13.05 C ATOM 0 H TRP A 5 1.381 2.930 -6.722 1.00 61.13 H new ATOM 0 HA TRP A 5 -1.083 4.137 -7.442 1.00 21.33 H new ATOM 0 HB2 TRP A 5 0.119 6.173 -7.264 1.00 72.42 H new ATOM 0 HB3 TRP A 5 0.844 5.108 -6.076 1.00 72.42 H new ATOM 0 HD1 TRP A 5 2.923 3.496 -7.789 1.00 45.42 H new ATOM 0 HE1 TRP A 5 4.972 4.646 -8.874 1.00 33.01 H new ATOM 0 HE3 TRP A 5 1.142 8.286 -7.864 1.00 44.31 H new ATOM 0 HZ2 TRP A 5 5.686 7.256 -9.642 1.00 74.13 H new ATOM 0 HZ3 TRP A 5 2.573 10.063 -8.792 1.00 13.30 H new ATOM 0 HH2 TRP A 5 4.813 9.552 -9.674 1.00 13.05 H new ATOM 104 N HIS A 6 1.081 3.582 -9.840 1.00 61.22 N ATOM 105 CA HIS A 6 1.256 3.572 -11.288 1.00 52.22 C ATOM 106 C HIS A 6 1.117 2.158 -11.843 1.00 34.31 C ATOM 107 O HIS A 6 0.544 1.954 -12.913 1.00 54.14 O ATOM 108 CB HIS A 6 2.622 4.147 -11.662 1.00 64.11 C ATOM 109 CG HIS A 6 2.580 5.078 -12.835 1.00 23.33 C ATOM 110 ND1 HIS A 6 2.201 6.399 -12.733 1.00 54.42 N ATOM 111 CD2 HIS A 6 2.875 4.872 -14.140 1.00 32.44 C ATOM 112 CE1 HIS A 6 2.262 6.966 -13.925 1.00 73.42 C ATOM 113 NE2 HIS A 6 2.669 6.060 -14.796 1.00 73.13 N ATOM 0 H HIS A 6 1.832 3.126 -9.321 1.00 61.22 H new ATOM 0 HA HIS A 6 0.476 4.194 -11.727 1.00 52.22 H new ATOM 0 HB2 HIS A 6 3.031 4.677 -10.802 1.00 64.11 H new ATOM 0 HB3 HIS A 6 3.304 3.326 -11.884 1.00 64.11 H new ATOM 0 HD2 HIS A 6 3.210 3.946 -14.583 1.00 32.44 H new ATOM 0 HE1 HIS A 6 2.020 7.995 -14.149 1.00 73.42 H new ATOM 0 HE2 HIS A 6 2.808 6.218 -15.794 1.00 73.13 H new ATOM 121 N ARG A 7 1.645 1.185 -11.108 1.00 71.51 N ATOM 122 CA ARG A 7 1.581 -0.210 -11.528 1.00 21.22 C ATOM 123 C ARG A 7 0.159 -0.751 -11.405 1.00 4.51 C ATOM 124 O ARG A 7 -0.478 -1.082 -12.403 1.00 53.35 O ATOM 125 CB ARG A 7 2.536 -1.062 -10.689 1.00 11.42 C ATOM 126 CG ARG A 7 3.964 -0.542 -10.676 1.00 41.40 C ATOM 127 CD ARG A 7 4.928 -1.545 -11.291 1.00 13.33 C ATOM 128 NE ARG A 7 6.318 -1.235 -10.970 1.00 44.24 N ATOM 129 CZ ARG A 7 7.018 -0.283 -11.578 1.00 61.12 C ATOM 130 NH1 ARG A 7 6.459 0.448 -12.533 1.00 23.11 N ATOM 131 NH2 ARG A 7 8.279 -0.061 -11.231 1.00 3.31 N ATOM 0 H ARG A 7 2.122 1.337 -10.219 1.00 71.51 H new ATOM 0 HA ARG A 7 1.882 -0.262 -12.574 1.00 21.22 H new ATOM 0 HB2 ARG A 7 2.165 -1.107 -9.665 1.00 11.42 H new ATOM 0 HB3 ARG A 7 2.533 -2.082 -11.074 1.00 11.42 H new ATOM 0 HG2 ARG A 7 4.015 0.398 -11.226 1.00 41.40 H new ATOM 0 HG3 ARG A 7 4.265 -0.328 -9.651 1.00 41.40 H new ATOM 0 HD2 ARG A 7 4.688 -2.546 -10.932 1.00 13.33 H new ATOM 0 HD3 ARG A 7 4.799 -1.555 -12.373 1.00 13.33 H new ATOM 0 HE ARG A 7 6.777 -1.779 -10.239 1.00 44.24 H new ATOM 0 HH11 ARG A 7 5.490 0.280 -12.802 1.00 23.11 H new ATOM 0 HH12 ARG A 7 6.998 1.178 -12.998 1.00 23.11 H new ATOM 0 HH21 ARG A 7 8.712 -0.621 -10.497 1.00 3.31 H new ATOM 0 HH22 ARG A 7 8.815 0.670 -11.698 1.00 3.31 H new ATOM 145 N GLY A 8 -0.331 -0.837 -10.172 1.00 30.11 N ATOM 146 CA GLY A 8 -1.673 -1.338 -9.941 1.00 32.30 C ATOM 147 C GLY A 8 -2.726 -0.539 -10.682 1.00 53.50 C ATOM 148 O GLY A 8 -3.840 -1.016 -10.900 1.00 63.33 O ATOM 0 H GLY A 8 0.177 -0.569 -9.329 1.00 30.11 H new ATOM 0 HA2 GLY A 8 -1.727 -2.381 -10.253 1.00 32.30 H new ATOM 0 HA3 GLY A 8 -1.888 -1.313 -8.873 1.00 32.30 H new ATOM 152 N VAL A 9 -2.375 0.684 -11.069 1.00 73.21 N ATOM 153 CA VAL A 9 -3.299 1.552 -11.789 1.00 43.24 C ATOM 154 C VAL A 9 -3.153 1.379 -13.297 1.00 50.20 C ATOM 155 O VAL A 9 -3.997 1.833 -14.070 1.00 53.13 O ATOM 156 CB VAL A 9 -3.073 3.033 -11.429 1.00 72.24 C ATOM 157 CG1 VAL A 9 -4.093 3.915 -12.133 1.00 70.13 C ATOM 158 CG2 VAL A 9 -3.136 3.230 -9.922 1.00 64.33 C ATOM 0 H VAL A 9 -1.458 1.095 -10.896 1.00 73.21 H new ATOM 0 HA VAL A 9 -4.306 1.262 -11.489 1.00 43.24 H new ATOM 0 HB VAL A 9 -2.079 3.324 -11.770 1.00 72.24 H new ATOM 0 HG11 VAL A 9 -3.918 4.957 -11.867 1.00 70.13 H new ATOM 0 HG12 VAL A 9 -3.995 3.795 -13.212 1.00 70.13 H new ATOM 0 HG13 VAL A 9 -5.098 3.626 -11.825 1.00 70.13 H new ATOM 0 HG21 VAL A 9 -2.974 4.282 -9.685 1.00 64.33 H new ATOM 0 HG22 VAL A 9 -4.115 2.922 -9.555 1.00 64.33 H new ATOM 0 HG23 VAL A 9 -2.364 2.628 -9.444 1.00 64.33 H new ATOM 168 N THR A 10 -2.076 0.719 -13.710 1.00 63.32 N ATOM 169 CA THR A 10 -1.818 0.486 -15.126 1.00 32.34 C ATOM 170 C THR A 10 -2.989 -0.232 -15.787 1.00 14.13 C ATOM 171 O THR A 10 -3.111 -0.247 -17.012 1.00 3.32 O ATOM 172 CB THR A 10 -0.538 -0.345 -15.334 1.00 60.13 C ATOM 173 OG1 THR A 10 -0.018 -0.122 -16.650 1.00 11.13 O ATOM 174 CG2 THR A 10 -0.817 -1.828 -15.139 1.00 11.33 C ATOM 0 H THR A 10 -1.368 0.336 -13.084 1.00 63.32 H new ATOM 0 HA THR A 10 -1.687 1.464 -15.589 1.00 32.34 H new ATOM 0 HB THR A 10 0.197 -0.030 -14.594 1.00 60.13 H new ATOM 0 HG1 THR A 10 -0.758 -0.072 -17.290 1.00 11.13 H new ATOM 0 HG21 THR A 10 0.102 -2.394 -15.291 1.00 11.33 H new ATOM 0 HG22 THR A 10 -1.185 -1.999 -14.127 1.00 11.33 H new ATOM 0 HG23 THR A 10 -1.568 -2.155 -15.859 1.00 11.33 H new ATOM 182 N LYS A 11 -3.851 -0.826 -14.968 1.00 72.13 N ATOM 183 CA LYS A 11 -5.015 -1.545 -15.473 1.00 13.41 C ATOM 184 C LYS A 11 -5.807 -0.680 -16.449 1.00 32.30 C ATOM 185 O LYS A 11 -6.273 -1.162 -17.482 1.00 0.31 O ATOM 186 CB LYS A 11 -5.915 -1.978 -14.313 1.00 50.12 C ATOM 187 CG LYS A 11 -7.314 -1.390 -14.377 1.00 32.45 C ATOM 188 CD LYS A 11 -8.177 -1.879 -13.225 1.00 60.43 C ATOM 189 CE LYS A 11 -9.479 -1.098 -13.133 1.00 61.35 C ATOM 190 NZ LYS A 11 -9.534 -0.254 -11.908 1.00 21.21 N ATOM 0 H LYS A 11 -3.765 -0.824 -13.952 1.00 72.13 H new ATOM 0 HA LYS A 11 -4.663 -2.430 -16.002 1.00 13.41 H new ATOM 0 HB2 LYS A 11 -5.987 -3.066 -14.306 1.00 50.12 H new ATOM 0 HB3 LYS A 11 -5.449 -1.684 -13.373 1.00 50.12 H new ATOM 0 HG2 LYS A 11 -7.254 -0.302 -14.352 1.00 32.45 H new ATOM 0 HG3 LYS A 11 -7.781 -1.662 -15.324 1.00 32.45 H new ATOM 0 HD2 LYS A 11 -8.396 -2.939 -13.357 1.00 60.43 H new ATOM 0 HD3 LYS A 11 -7.626 -1.782 -12.289 1.00 60.43 H new ATOM 0 HE2 LYS A 11 -9.586 -0.466 -14.015 1.00 61.35 H new ATOM 0 HE3 LYS A 11 -10.320 -1.792 -13.134 1.00 61.35 H new ATOM 0 HZ1 LYS A 11 -10.437 0.262 -11.882 1.00 21.21 H new ATOM 0 HZ2 LYS A 11 -9.457 -0.859 -11.066 1.00 21.21 H new ATOM 0 HZ3 LYS A 11 -8.747 0.426 -11.919 1.00 21.21 H new ATOM 204 N ARG A 12 -5.954 0.598 -16.116 1.00 34.35 N ATOM 205 CA ARG A 12 -6.690 1.529 -16.963 1.00 64.31 C ATOM 206 C ARG A 12 -5.797 2.072 -18.075 1.00 52.40 C ATOM 207 O ARG A 12 -6.286 2.588 -19.080 1.00 44.23 O ATOM 208 CB ARG A 12 -7.243 2.684 -16.128 1.00 0.45 C ATOM 209 CG ARG A 12 -6.170 3.622 -15.598 1.00 61.24 C ATOM 210 CD ARG A 12 -5.875 4.743 -16.582 1.00 54.42 C ATOM 211 NE ARG A 12 -6.010 6.061 -15.967 1.00 21.25 N ATOM 212 CZ ARG A 12 -7.176 6.667 -15.776 1.00 13.41 C ATOM 213 NH1 ARG A 12 -8.303 6.078 -16.151 1.00 20.41 N ATOM 214 NH2 ARG A 12 -7.217 7.866 -15.209 1.00 11.33 N ATOM 0 H ARG A 12 -5.573 1.013 -15.265 1.00 34.35 H new ATOM 0 HA ARG A 12 -7.521 0.990 -17.418 1.00 64.31 H new ATOM 0 HB2 ARG A 12 -7.946 3.255 -16.734 1.00 0.45 H new ATOM 0 HB3 ARG A 12 -7.805 2.277 -15.287 1.00 0.45 H new ATOM 0 HG2 ARG A 12 -6.493 4.046 -14.647 1.00 61.24 H new ATOM 0 HG3 ARG A 12 -5.258 3.059 -15.402 1.00 61.24 H new ATOM 0 HD2 ARG A 12 -4.864 4.627 -16.971 1.00 54.42 H new ATOM 0 HD3 ARG A 12 -6.554 4.668 -17.431 1.00 54.42 H new ATOM 0 HE ARG A 12 -5.162 6.542 -15.668 1.00 21.25 H new ATOM 0 HH11 ARG A 12 -8.276 5.157 -16.588 1.00 20.41 H new ATOM 0 HH12 ARG A 12 -9.197 6.546 -16.003 1.00 20.41 H new ATOM 0 HH21 ARG A 12 -6.352 8.323 -14.919 1.00 11.33 H new ATOM 0 HH22 ARG A 12 -8.113 8.331 -15.063 1.00 11.33 H new ATOM 228 N SER A 13 -4.487 1.954 -17.887 1.00 22.45 N ATOM 229 CA SER A 13 -3.526 2.437 -18.871 1.00 41.11 C ATOM 230 C SER A 13 -3.261 1.378 -19.937 1.00 2.01 C ATOM 231 O SER A 13 -2.761 1.683 -21.021 1.00 31.52 O ATOM 232 CB SER A 13 -2.215 2.827 -18.186 1.00 43.34 C ATOM 233 OG SER A 13 -1.157 2.920 -19.125 1.00 71.11 O ATOM 0 H SER A 13 -4.066 1.528 -17.061 1.00 22.45 H new ATOM 0 HA SER A 13 -3.950 3.317 -19.355 1.00 41.11 H new ATOM 0 HB2 SER A 13 -2.338 3.782 -17.676 1.00 43.34 H new ATOM 0 HB3 SER A 13 -1.965 2.089 -17.424 1.00 43.34 H new ATOM 0 HG SER A 13 -0.330 3.172 -18.663 1.00 71.11 H new ATOM 239 N LEU A 14 -3.599 0.133 -19.621 1.00 62.31 N ATOM 240 CA LEU A 14 -3.398 -0.974 -20.551 1.00 0.44 C ATOM 241 C LEU A 14 -4.699 -1.331 -21.261 1.00 54.45 C ATOM 242 O LEU A 14 -4.688 -1.798 -22.400 1.00 74.31 O ATOM 243 CB LEU A 14 -2.857 -2.197 -19.809 1.00 4.12 C ATOM 244 CG LEU A 14 -3.784 -2.809 -18.758 1.00 65.42 C ATOM 245 CD1 LEU A 14 -4.682 -3.862 -19.388 1.00 72.31 C ATOM 246 CD2 LEU A 14 -2.974 -3.409 -17.618 1.00 33.53 C ATOM 0 H LEU A 14 -4.013 -0.136 -18.729 1.00 62.31 H new ATOM 0 HA LEU A 14 -2.671 -0.660 -21.300 1.00 0.44 H new ATOM 0 HB2 LEU A 14 -2.616 -2.965 -20.544 1.00 4.12 H new ATOM 0 HB3 LEU A 14 -1.923 -1.918 -19.322 1.00 4.12 H new ATOM 0 HG LEU A 14 -4.415 -2.018 -18.352 1.00 65.42 H new ATOM 0 HD11 LEU A 14 -5.335 -4.287 -18.626 1.00 72.31 H new ATOM 0 HD12 LEU A 14 -5.288 -3.403 -20.170 1.00 72.31 H new ATOM 0 HD13 LEU A 14 -4.068 -4.652 -19.821 1.00 72.31 H new ATOM 0 HD21 LEU A 14 -3.650 -3.840 -16.879 1.00 33.53 H new ATOM 0 HD22 LEU A 14 -2.318 -4.188 -18.008 1.00 33.53 H new ATOM 0 HD23 LEU A 14 -2.373 -2.630 -17.149 1.00 33.53 H new ATOM 258 N SER A 15 -5.820 -1.105 -20.583 1.00 3.23 N ATOM 259 CA SER A 15 -7.130 -1.404 -21.149 1.00 21.03 C ATOM 260 C SER A 15 -7.109 -1.271 -22.668 1.00 45.43 C ATOM 261 O SER A 15 -7.394 -2.216 -23.404 1.00 41.42 O ATOM 262 CB SER A 15 -8.189 -0.471 -20.558 1.00 70.23 C ATOM 263 OG SER A 15 -7.613 0.433 -19.632 1.00 21.14 O ATOM 0 H SER A 15 -5.847 -0.716 -19.641 1.00 3.23 H new ATOM 0 HA SER A 15 -7.381 -2.434 -20.896 1.00 21.03 H new ATOM 0 HB2 SER A 15 -8.676 0.085 -21.359 1.00 70.23 H new ATOM 0 HB3 SER A 15 -8.962 -1.060 -20.064 1.00 70.23 H new ATOM 0 HG SER A 15 -8.132 1.264 -19.620 1.00 21.14 H new ATOM 269 N PRO A 16 -6.762 -0.068 -23.151 1.00 60.10 N ATOM 270 CA PRO A 16 -6.694 0.219 -24.587 1.00 32.10 C ATOM 271 C PRO A 16 -5.533 -0.498 -25.267 1.00 43.32 C ATOM 272 O PRO A 16 -4.688 0.133 -25.903 1.00 42.23 O ATOM 273 CB PRO A 16 -6.490 1.735 -24.636 1.00 43.13 C ATOM 274 CG PRO A 16 -5.848 2.073 -23.335 1.00 41.32 C ATOM 275 CD PRO A 16 -6.409 1.104 -22.332 1.00 71.22 C ATOM 0 HA PRO A 16 -7.585 -0.122 -25.114 1.00 32.10 H new ATOM 0 HB2 PRO A 16 -5.858 2.022 -25.476 1.00 43.13 H new ATOM 0 HB3 PRO A 16 -7.438 2.258 -24.757 1.00 43.13 H new ATOM 0 HG2 PRO A 16 -4.764 1.983 -23.400 1.00 41.32 H new ATOM 0 HG3 PRO A 16 -6.066 3.102 -23.048 1.00 41.32 H new ATOM 0 HD2 PRO A 16 -5.678 0.852 -21.564 1.00 71.22 H new ATOM 0 HD3 PRO A 16 -7.280 1.514 -21.821 1.00 71.22 H new ATOM 283 N HIS A 17 -5.497 -1.819 -25.129 1.00 65.35 N ATOM 284 CA HIS A 17 -4.438 -2.622 -25.732 1.00 73.12 C ATOM 285 C HIS A 17 -5.011 -3.881 -26.376 1.00 72.01 C ATOM 286 O HIS A 17 -6.225 -4.010 -26.537 1.00 61.12 O ATOM 287 CB HIS A 17 -3.396 -3.002 -24.681 1.00 23.35 C ATOM 288 CG HIS A 17 -3.849 -4.086 -23.752 1.00 73.51 C ATOM 289 ND1 HIS A 17 -2.977 -4.930 -23.096 1.00 51.44 N ATOM 290 CD2 HIS A 17 -5.092 -4.462 -23.370 1.00 12.14 C ATOM 291 CE1 HIS A 17 -3.664 -5.778 -22.352 1.00 41.21 C ATOM 292 NE2 HIS A 17 -4.950 -5.515 -22.500 1.00 1.13 N ATOM 0 H HIS A 17 -6.188 -2.356 -24.606 1.00 65.35 H new ATOM 0 HA HIS A 17 -3.959 -2.024 -26.507 1.00 73.12 H new ATOM 0 HB2 HIS A 17 -2.485 -3.324 -25.185 1.00 23.35 H new ATOM 0 HB3 HIS A 17 -3.142 -2.117 -24.097 1.00 23.35 H new ATOM 0 HD1 HIS A 17 -1.960 -4.903 -23.173 1.00 51.44 H new ATOM 0 HD2 HIS A 17 -6.022 -4.017 -23.690 1.00 12.14 H new ATOM 0 HE1 HIS A 17 -3.245 -6.554 -21.729 1.00 41.21 H new ATOM 300 N ARG A 18 -4.130 -4.806 -26.743 1.00 0.22 N ATOM 301 CA ARG A 18 -4.548 -6.053 -27.371 1.00 32.31 C ATOM 302 C ARG A 18 -5.703 -6.688 -26.602 1.00 72.42 C ATOM 303 O ARG A 18 -5.526 -7.257 -25.525 1.00 21.23 O ATOM 304 CB ARG A 18 -3.373 -7.030 -27.446 1.00 73.11 C ATOM 305 CG ARG A 18 -2.533 -6.877 -28.703 1.00 52.54 C ATOM 306 CD ARG A 18 -2.017 -8.219 -29.196 1.00 72.51 C ATOM 307 NE ARG A 18 -0.883 -8.693 -28.407 1.00 42.24 N ATOM 308 CZ ARG A 18 -0.240 -9.829 -28.653 1.00 45.44 C ATOM 309 NH1 ARG A 18 -0.617 -10.603 -29.661 1.00 63.13 N ATOM 310 NH2 ARG A 18 0.784 -10.192 -27.891 1.00 12.43 N ATOM 0 H ARG A 18 -3.122 -4.715 -26.616 1.00 0.22 H new ATOM 0 HA ARG A 18 -4.888 -5.826 -28.381 1.00 32.31 H new ATOM 0 HB2 ARG A 18 -2.736 -6.886 -26.574 1.00 73.11 H new ATOM 0 HB3 ARG A 18 -3.755 -8.050 -27.397 1.00 73.11 H new ATOM 0 HG2 ARG A 18 -3.129 -6.406 -29.485 1.00 52.54 H new ATOM 0 HG3 ARG A 18 -1.691 -6.215 -28.501 1.00 52.54 H new ATOM 0 HD2 ARG A 18 -2.821 -8.954 -29.153 1.00 72.51 H new ATOM 0 HD3 ARG A 18 -1.720 -8.131 -30.241 1.00 72.51 H new ATOM 0 HE ARG A 18 -0.567 -8.120 -27.624 1.00 42.24 H new ATOM 0 HH11 ARG A 18 -1.403 -10.327 -30.250 1.00 63.13 H new ATOM 0 HH12 ARG A 18 -0.121 -11.475 -29.848 1.00 63.13 H new ATOM 0 HH21 ARG A 18 1.078 -9.598 -27.115 1.00 12.43 H new ATOM 0 HH22 ARG A 18 1.277 -11.065 -28.081 1.00 12.43 H new ATOM 324 N PRO A 19 -6.916 -6.590 -27.167 1.00 44.24 N ATOM 325 CA PRO A 19 -8.123 -7.149 -26.553 1.00 14.44 C ATOM 326 C PRO A 19 -8.131 -8.673 -26.571 1.00 21.32 C ATOM 327 O PRO A 19 -9.070 -9.305 -26.086 1.00 51.40 O ATOM 328 CB PRO A 19 -9.253 -6.598 -27.426 1.00 54.20 C ATOM 329 CG PRO A 19 -8.617 -6.335 -28.747 1.00 50.41 C ATOM 330 CD PRO A 19 -7.201 -5.926 -28.450 1.00 43.24 C ATOM 0 HA PRO A 19 -8.207 -6.877 -25.501 1.00 14.44 H new ATOM 0 HB2 PRO A 19 -10.070 -7.314 -27.515 1.00 54.20 H new ATOM 0 HB3 PRO A 19 -9.674 -5.687 -27.001 1.00 54.20 H new ATOM 0 HG2 PRO A 19 -8.643 -7.224 -29.377 1.00 50.41 H new ATOM 0 HG3 PRO A 19 -9.146 -5.548 -29.285 1.00 50.41 H new ATOM 0 HD2 PRO A 19 -6.516 -6.253 -29.232 1.00 43.24 H new ATOM 0 HD3 PRO A 19 -7.103 -4.843 -28.372 1.00 43.24 H new ATOM 338 N ARG A 20 -7.078 -9.259 -27.132 1.00 54.04 N ATOM 339 CA ARG A 20 -6.965 -10.710 -27.214 1.00 63.21 C ATOM 340 C ARG A 20 -6.945 -11.333 -25.821 1.00 75.24 C ATOM 341 O ARG A 20 -7.871 -12.050 -25.437 1.00 44.43 O ATOM 342 CB ARG A 20 -5.698 -11.102 -27.977 1.00 41.32 C ATOM 343 CG ARG A 20 -5.061 -12.389 -27.481 1.00 32.45 C ATOM 344 CD ARG A 20 -4.235 -13.058 -28.568 1.00 41.21 C ATOM 345 NE ARG A 20 -5.027 -13.996 -29.359 1.00 12.31 N ATOM 346 CZ ARG A 20 -4.502 -14.845 -30.235 1.00 30.55 C ATOM 347 NH1 ARG A 20 -3.191 -14.875 -30.430 1.00 30.31 N ATOM 348 NH2 ARG A 20 -5.289 -15.668 -30.916 1.00 62.14 N ATOM 0 H ARG A 20 -6.291 -8.751 -27.536 1.00 54.04 H new ATOM 0 HA ARG A 20 -7.836 -11.087 -27.750 1.00 63.21 H new ATOM 0 HB2 ARG A 20 -5.940 -11.211 -29.034 1.00 41.32 H new ATOM 0 HB3 ARG A 20 -4.972 -10.293 -27.898 1.00 41.32 H new ATOM 0 HG2 ARG A 20 -4.427 -12.174 -26.621 1.00 32.45 H new ATOM 0 HG3 ARG A 20 -5.838 -13.073 -27.141 1.00 32.45 H new ATOM 0 HD2 ARG A 20 -3.814 -12.296 -29.224 1.00 41.21 H new ATOM 0 HD3 ARG A 20 -3.397 -13.585 -28.113 1.00 41.21 H new ATOM 0 HE ARG A 20 -6.039 -13.999 -29.232 1.00 12.31 H new ATOM 0 HH11 ARG A 20 -2.583 -14.245 -29.907 1.00 30.31 H new ATOM 0 HH12 ARG A 20 -2.790 -15.528 -31.103 1.00 30.31 H new ATOM 0 HH21 ARG A 20 -6.298 -15.649 -30.767 1.00 62.14 H new ATOM 0 HH22 ARG A 20 -4.885 -16.320 -31.589 1.00 62.14 H new ATOM 362 N HIS A 21 -5.885 -11.056 -25.069 1.00 51.02 N ATOM 363 CA HIS A 21 -5.745 -11.589 -23.719 1.00 32.22 C ATOM 364 C HIS A 21 -6.412 -10.670 -22.700 1.00 12.01 C ATOM 365 O HIS A 21 -6.638 -11.058 -21.554 1.00 11.02 O ATOM 366 CB HIS A 21 -4.268 -11.770 -23.370 1.00 4.24 C ATOM 367 CG HIS A 21 -3.499 -10.485 -23.337 1.00 25.12 C ATOM 368 ND1 HIS A 21 -2.289 -10.348 -22.688 1.00 75.00 N ATOM 369 CD2 HIS A 21 -3.772 -9.275 -23.879 1.00 60.42 C ATOM 370 CE1 HIS A 21 -1.853 -9.109 -22.831 1.00 74.33 C ATOM 371 NE2 HIS A 21 -2.735 -8.438 -23.551 1.00 5.14 N ATOM 0 H HIS A 21 -5.110 -10.465 -25.372 1.00 51.02 H new ATOM 0 HA HIS A 21 -6.240 -12.560 -23.685 1.00 32.22 H new ATOM 0 HB2 HIS A 21 -4.190 -12.256 -22.397 1.00 4.24 H new ATOM 0 HB3 HIS A 21 -3.810 -12.439 -24.098 1.00 4.24 H new ATOM 0 HD1 HIS A 21 -1.807 -11.088 -22.178 1.00 75.00 H new ATOM 0 HD2 HIS A 21 -4.644 -9.016 -24.461 1.00 60.42 H new ATOM 0 HE1 HIS A 21 -0.933 -8.712 -22.428 1.00 74.33 H new ATOM 379 N SER A 22 -6.724 -9.450 -23.126 1.00 31.13 N ATOM 380 CA SER A 22 -7.361 -8.474 -22.249 1.00 61.12 C ATOM 381 C SER A 22 -8.563 -9.087 -21.536 1.00 44.23 C ATOM 382 O SER A 22 -8.990 -8.602 -20.489 1.00 14.32 O ATOM 383 CB SER A 22 -7.800 -7.247 -23.051 1.00 31.32 C ATOM 384 OG SER A 22 -7.670 -6.063 -22.283 1.00 61.22 O ATOM 0 H SER A 22 -6.546 -9.114 -24.072 1.00 31.13 H new ATOM 0 HA SER A 22 -6.633 -8.167 -21.498 1.00 61.12 H new ATOM 0 HB2 SER A 22 -7.198 -7.165 -23.956 1.00 31.32 H new ATOM 0 HB3 SER A 22 -8.836 -7.367 -23.368 1.00 31.32 H new ATOM 0 HG SER A 22 -6.729 -5.929 -22.045 1.00 61.22 H new ATOM 390 N ARG A 23 -9.102 -10.156 -22.112 1.00 55.13 N ATOM 391 CA ARG A 23 -10.256 -10.835 -21.534 1.00 25.11 C ATOM 392 C ARG A 23 -9.911 -11.424 -20.169 1.00 33.10 C ATOM 393 O ARG A 23 -10.762 -11.502 -19.282 1.00 33.31 O ATOM 394 CB ARG A 23 -10.745 -11.942 -22.470 1.00 10.40 C ATOM 395 CG ARG A 23 -11.422 -11.421 -23.727 1.00 42.42 C ATOM 396 CD ARG A 23 -11.719 -12.545 -24.707 1.00 23.11 C ATOM 397 NE ARG A 23 -12.223 -12.042 -25.982 1.00 0.43 N ATOM 398 CZ ARG A 23 -13.470 -11.622 -26.165 1.00 31.53 C ATOM 399 NH1 ARG A 23 -14.335 -11.646 -25.160 1.00 71.02 N ATOM 400 NH2 ARG A 23 -13.854 -11.178 -27.355 1.00 31.04 N ATOM 0 H ARG A 23 -8.759 -10.571 -22.978 1.00 55.13 H new ATOM 0 HA ARG A 23 -11.051 -10.101 -21.404 1.00 25.11 H new ATOM 0 HB2 ARG A 23 -9.898 -12.565 -22.756 1.00 10.40 H new ATOM 0 HB3 ARG A 23 -11.443 -12.581 -21.930 1.00 10.40 H new ATOM 0 HG2 ARG A 23 -12.350 -10.916 -23.459 1.00 42.42 H new ATOM 0 HG3 ARG A 23 -10.782 -10.679 -24.205 1.00 42.42 H new ATOM 0 HD2 ARG A 23 -10.812 -13.125 -24.879 1.00 23.11 H new ATOM 0 HD3 ARG A 23 -12.452 -13.223 -24.270 1.00 23.11 H new ATOM 0 HE ARG A 23 -11.583 -12.011 -26.775 1.00 0.43 H new ATOM 0 HH11 ARG A 23 -14.043 -11.987 -24.244 1.00 71.02 H new ATOM 0 HH12 ARG A 23 -15.292 -11.323 -25.303 1.00 71.02 H new ATOM 0 HH21 ARG A 23 -13.192 -11.159 -28.130 1.00 31.04 H new ATOM 0 HH22 ARG A 23 -14.812 -10.856 -27.494 1.00 31.04 H new ATOM 414 N LEU A 24 -8.659 -11.838 -20.008 1.00 12.32 N ATOM 415 CA LEU A 24 -8.202 -12.420 -18.751 1.00 63.41 C ATOM 416 C LEU A 24 -7.459 -11.387 -17.910 1.00 52.01 C ATOM 417 O LEU A 24 -7.191 -11.611 -16.730 1.00 14.40 O ATOM 418 CB LEU A 24 -7.293 -13.621 -19.024 1.00 15.25 C ATOM 419 CG LEU A 24 -5.887 -13.297 -19.530 1.00 75.31 C ATOM 420 CD1 LEU A 24 -4.978 -12.915 -18.373 1.00 21.23 C ATOM 421 CD2 LEU A 24 -5.311 -14.480 -20.296 1.00 13.53 C ATOM 0 H LEU A 24 -7.943 -11.782 -20.732 1.00 12.32 H new ATOM 0 HA LEU A 24 -9.078 -12.753 -18.194 1.00 63.41 H new ATOM 0 HB2 LEU A 24 -7.202 -14.199 -18.104 1.00 15.25 H new ATOM 0 HB3 LEU A 24 -7.782 -14.263 -19.757 1.00 15.25 H new ATOM 0 HG LEU A 24 -5.952 -12.447 -20.209 1.00 75.31 H new ATOM 0 HD11 LEU A 24 -3.982 -12.688 -18.753 1.00 21.23 H new ATOM 0 HD12 LEU A 24 -5.382 -12.038 -17.867 1.00 21.23 H new ATOM 0 HD13 LEU A 24 -4.917 -13.745 -17.669 1.00 21.23 H new ATOM 0 HD21 LEU A 24 -4.310 -14.232 -20.649 1.00 13.53 H new ATOM 0 HD22 LEU A 24 -5.260 -15.348 -19.639 1.00 13.53 H new ATOM 0 HD23 LEU A 24 -5.951 -14.707 -21.149 1.00 13.53 H new ATOM 433 N GLN A 25 -7.132 -10.255 -18.526 1.00 21.44 N ATOM 434 CA GLN A 25 -6.422 -9.187 -17.832 1.00 63.14 C ATOM 435 C GLN A 25 -7.401 -8.214 -17.184 1.00 21.34 C ATOM 436 O GLN A 25 -7.150 -7.701 -16.093 1.00 32.31 O ATOM 437 CB GLN A 25 -5.509 -8.438 -18.805 1.00 11.01 C ATOM 438 CG GLN A 25 -5.730 -6.934 -18.810 1.00 44.12 C ATOM 439 CD GLN A 25 -5.259 -6.271 -17.531 1.00 14.43 C ATOM 440 OE1 GLN A 25 -4.183 -6.578 -17.018 1.00 31.24 O ATOM 441 NE2 GLN A 25 -6.066 -5.354 -17.008 1.00 25.01 N ATOM 0 H GLN A 25 -7.347 -10.054 -19.503 1.00 21.44 H new ATOM 0 HA GLN A 25 -5.814 -9.638 -17.048 1.00 63.14 H new ATOM 0 HB2 GLN A 25 -4.470 -8.643 -18.547 1.00 11.01 H new ATOM 0 HB3 GLN A 25 -5.670 -8.824 -19.812 1.00 11.01 H new ATOM 0 HG2 GLN A 25 -5.203 -6.496 -19.657 1.00 44.12 H new ATOM 0 HG3 GLN A 25 -6.791 -6.727 -18.953 1.00 44.12 H new ATOM 0 HE21 GLN A 25 -6.949 -5.131 -17.467 1.00 25.01 H new ATOM 0 HE22 GLN A 25 -5.802 -4.874 -16.148 1.00 25.01 H new ATOM 450 N ARG A 26 -8.516 -7.965 -17.862 1.00 13.24 N ATOM 451 CA ARG A 26 -9.532 -7.052 -17.352 1.00 34.13 C ATOM 452 C ARG A 26 -9.908 -7.404 -15.915 1.00 70.43 C ATOM 453 O ARG A 26 -9.580 -6.673 -14.981 1.00 31.44 O ATOM 454 CB ARG A 26 -10.777 -7.093 -18.240 1.00 50.32 C ATOM 455 CG ARG A 26 -12.023 -7.584 -17.521 1.00 62.44 C ATOM 456 CD ARG A 26 -13.227 -7.613 -18.450 1.00 1.44 C ATOM 457 NE ARG A 26 -13.617 -6.273 -18.881 1.00 62.03 N ATOM 458 CZ ARG A 26 -14.424 -6.038 -19.910 1.00 22.20 C ATOM 459 NH1 ARG A 26 -14.924 -7.048 -20.608 1.00 71.14 N ATOM 460 NH2 ARG A 26 -14.732 -4.791 -20.242 1.00 13.05 N ATOM 0 H ARG A 26 -8.739 -8.382 -18.766 1.00 13.24 H new ATOM 0 HA ARG A 26 -9.117 -6.044 -17.365 1.00 34.13 H new ATOM 0 HB2 ARG A 26 -10.965 -6.094 -18.634 1.00 50.32 H new ATOM 0 HB3 ARG A 26 -10.582 -7.741 -19.095 1.00 50.32 H new ATOM 0 HG2 ARG A 26 -11.845 -8.583 -17.123 1.00 62.44 H new ATOM 0 HG3 ARG A 26 -12.233 -6.935 -16.671 1.00 62.44 H new ATOM 0 HD2 ARG A 26 -12.996 -8.222 -19.324 1.00 1.44 H new ATOM 0 HD3 ARG A 26 -14.066 -8.089 -17.942 1.00 1.44 H new ATOM 0 HE ARG A 26 -13.250 -5.474 -18.364 1.00 62.03 H new ATOM 0 HH11 ARG A 26 -14.689 -8.008 -20.355 1.00 71.14 H new ATOM 0 HH12 ARG A 26 -15.543 -6.865 -21.398 1.00 71.14 H new ATOM 0 HH21 ARG A 26 -14.349 -4.011 -19.707 1.00 13.05 H new ATOM 0 HH22 ARG A 26 -15.352 -4.612 -21.032 1.00 13.05 H new TER 474 ARG A 26