USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=8 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= -1.73 K(o=-2.8,f=-6.2!) USER MOD Set 1.2: A 21 HIS : no HE2:sc= -2.4 X(o=-2.8,f=-3.3) USER MOD Set 1.3: A 22 SER OG : rot 64:sc= 1.3 USER MOD Single : A 1 TYR N :NH3+ 180:sc= 0 (180deg=0) 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 3 HIS : no HD1:sc= -0.951 K(o=-0.95,f=-2.4) USER MOD Single : A 6 HIS : no HD1:sc= -0.106 X(o=-0.11,f=-0.011) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 66:sc= 0.13 USER MOD Single : A 25 GLN : amide:sc= -7.28! C(o=-7.3!,f=-6.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 2.187 0.328 0.039 1.00 70.15 N ATOM 2 CA TYR A 1 2.542 0.191 -1.369 1.00 51.51 C ATOM 3 C TYR A 1 2.224 1.471 -2.137 1.00 61.34 C ATOM 4 O TYR A 1 1.068 1.886 -2.224 1.00 21.34 O ATOM 5 CB TYR A 1 1.796 -0.990 -1.993 1.00 4.35 C ATOM 6 CG TYR A 1 2.532 -2.305 -1.867 1.00 43.50 C ATOM 7 CD1 TYR A 1 3.817 -2.455 -2.376 1.00 35.52 C ATOM 8 CD2 TYR A 1 1.943 -3.396 -1.241 1.00 25.02 C ATOM 9 CE1 TYR A 1 4.493 -3.655 -2.264 1.00 74.02 C ATOM 10 CE2 TYR A 1 2.613 -4.599 -1.123 1.00 54.23 C ATOM 11 CZ TYR A 1 3.887 -4.723 -1.637 1.00 33.53 C ATOM 12 OH TYR A 1 4.556 -5.920 -1.523 1.00 21.40 O ATOM 0 H1 TYR A 1 2.412 -0.554 0.541 1.00 70.15 H new ATOM 0 H2 TYR A 1 2.726 1.112 0.458 1.00 70.15 H new ATOM 0 H3 TYR A 1 1.169 0.524 0.123 1.00 70.15 H new ATOM 0 HA TYR A 1 3.615 0.008 -1.431 1.00 51.51 H new ATOM 0 HB2 TYR A 1 0.819 -1.083 -1.519 1.00 4.35 H new ATOM 0 HB3 TYR A 1 1.620 -0.781 -3.048 1.00 4.35 H new ATOM 0 HD1 TYR A 1 4.295 -1.620 -2.867 1.00 35.52 H new ATOM 0 HD2 TYR A 1 0.945 -3.303 -0.840 1.00 25.02 H new ATOM 0 HE1 TYR A 1 5.491 -3.756 -2.665 1.00 74.02 H new ATOM 0 HE2 TYR A 1 2.142 -5.437 -0.631 1.00 54.23 H new ATOM 0 HH TYR A 1 3.989 -6.568 -1.054 1.00 21.40 H new ATOM 22 N TYR A 2 3.258 2.090 -2.695 1.00 4.55 N ATOM 23 CA TYR A 2 3.092 3.323 -3.455 1.00 14.53 C ATOM 24 C TYR A 2 3.090 3.043 -4.954 1.00 62.03 C ATOM 25 O TYR A 2 2.345 3.663 -5.713 1.00 55.13 O ATOM 26 CB TYR A 2 4.205 4.314 -3.111 1.00 24.11 C ATOM 27 CG TYR A 2 5.381 3.681 -2.402 1.00 22.31 C ATOM 28 CD1 TYR A 2 5.550 3.824 -1.030 1.00 54.31 C ATOM 29 CD2 TYR A 2 6.324 2.940 -3.104 1.00 22.15 C ATOM 30 CE1 TYR A 2 6.623 3.248 -0.378 1.00 14.20 C ATOM 31 CE2 TYR A 2 7.399 2.359 -2.460 1.00 4.14 C ATOM 32 CZ TYR A 2 7.544 2.516 -1.097 1.00 4.20 C ATOM 33 OH TYR A 2 8.615 1.940 -0.452 1.00 50.40 O ATOM 0 H TYR A 2 4.221 1.758 -2.635 1.00 4.55 H new ATOM 0 HA TYR A 2 2.131 3.759 -3.184 1.00 14.53 H new ATOM 0 HB2 TYR A 2 4.556 4.786 -4.029 1.00 24.11 H new ATOM 0 HB3 TYR A 2 3.795 5.104 -2.482 1.00 24.11 H new ATOM 0 HD1 TYR A 2 4.830 4.396 -0.464 1.00 54.31 H new ATOM 0 HD2 TYR A 2 6.214 2.816 -4.171 1.00 22.15 H new ATOM 0 HE1 TYR A 2 6.740 3.370 0.689 1.00 14.20 H new ATOM 0 HE2 TYR A 2 8.122 1.785 -3.020 1.00 4.14 H new ATOM 0 HH TYR A 2 9.168 1.459 -1.102 1.00 50.40 H new ATOM 43 N HIS A 3 3.931 2.103 -5.375 1.00 32.03 N ATOM 44 CA HIS A 3 4.027 1.738 -6.784 1.00 32.24 C ATOM 45 C HIS A 3 2.647 1.442 -7.363 1.00 70.24 C ATOM 46 O HIS A 3 2.438 1.532 -8.573 1.00 43.34 O ATOM 47 CB HIS A 3 4.937 0.521 -6.956 1.00 51.30 C ATOM 48 CG HIS A 3 4.268 -0.778 -6.630 1.00 31.31 C ATOM 49 ND1 HIS A 3 4.308 -1.876 -7.464 1.00 2.30 N ATOM 50 CD2 HIS A 3 3.540 -1.153 -5.552 1.00 22.40 C ATOM 51 CE1 HIS A 3 3.633 -2.869 -6.914 1.00 53.10 C ATOM 52 NE2 HIS A 3 3.157 -2.457 -5.753 1.00 10.31 N ATOM 0 H HIS A 3 4.555 1.581 -4.761 1.00 32.03 H new ATOM 0 HA HIS A 3 4.455 2.582 -7.325 1.00 32.24 H new ATOM 0 HB2 HIS A 3 5.295 0.488 -7.985 1.00 51.30 H new ATOM 0 HB3 HIS A 3 5.813 0.639 -6.318 1.00 51.30 H new ATOM 0 HD2 HIS A 3 3.304 -0.541 -4.694 1.00 22.40 H new ATOM 0 HE1 HIS A 3 3.494 -3.851 -7.341 1.00 53.10 H new ATOM 0 HE2 HIS A 3 2.596 -3.016 -5.110 1.00 10.31 H new ATOM 60 N PHE A 4 1.708 1.087 -6.492 1.00 41.13 N ATOM 61 CA PHE A 4 0.349 0.776 -6.918 1.00 74.11 C ATOM 62 C PHE A 4 -0.282 1.966 -7.635 1.00 74.35 C ATOM 63 O PHE A 4 -1.294 1.824 -8.322 1.00 52.43 O ATOM 64 CB PHE A 4 -0.508 0.380 -5.713 1.00 63.34 C ATOM 65 CG PHE A 4 -1.256 -0.908 -5.908 1.00 13.24 C ATOM 66 CD1 PHE A 4 -0.580 -2.080 -6.202 1.00 24.52 C ATOM 67 CD2 PHE A 4 -2.637 -0.945 -5.796 1.00 61.35 C ATOM 68 CE1 PHE A 4 -1.265 -3.267 -6.381 1.00 34.22 C ATOM 69 CE2 PHE A 4 -3.328 -2.129 -5.974 1.00 10.11 C ATOM 70 CZ PHE A 4 -2.642 -3.291 -6.268 1.00 4.03 C ATOM 0 H PHE A 4 1.864 1.008 -5.487 1.00 41.13 H new ATOM 0 HA PHE A 4 0.396 -0.062 -7.613 1.00 74.11 H new ATOM 0 HB2 PHE A 4 0.132 0.290 -4.836 1.00 63.34 H new ATOM 0 HB3 PHE A 4 -1.221 1.178 -5.507 1.00 63.34 H new ATOM 0 HD1 PHE A 4 0.496 -2.066 -6.293 1.00 24.52 H new ATOM 0 HD2 PHE A 4 -3.179 -0.039 -5.567 1.00 61.35 H new ATOM 0 HE1 PHE A 4 -0.725 -4.174 -6.609 1.00 34.22 H new ATOM 0 HE2 PHE A 4 -4.404 -2.145 -5.883 1.00 10.11 H new ATOM 0 HZ PHE A 4 -3.181 -4.216 -6.409 1.00 4.03 H new ATOM 80 N TRP A 5 0.322 3.137 -7.470 1.00 60.41 N ATOM 81 CA TRP A 5 -0.181 4.352 -8.101 1.00 65.32 C ATOM 82 C TRP A 5 -0.045 4.273 -9.618 1.00 15.42 C ATOM 83 O TRP A 5 -0.895 4.777 -10.353 1.00 73.24 O ATOM 84 CB TRP A 5 0.571 5.574 -7.572 1.00 45.12 C ATOM 85 CG TRP A 5 1.951 5.715 -8.141 1.00 71.03 C ATOM 86 CD1 TRP A 5 2.895 4.735 -8.253 1.00 62.25 C ATOM 87 CD2 TRP A 5 2.541 6.906 -8.674 1.00 33.02 C ATOM 88 NE1 TRP A 5 4.037 5.245 -8.824 1.00 33.24 N ATOM 89 CE2 TRP A 5 3.844 6.574 -9.092 1.00 4.34 C ATOM 90 CE3 TRP A 5 2.094 8.220 -8.840 1.00 71.52 C ATOM 91 CZ2 TRP A 5 4.703 7.509 -9.663 1.00 42.50 C ATOM 92 CZ3 TRP A 5 2.948 9.147 -9.407 1.00 75.42 C ATOM 93 CH2 TRP A 5 4.240 8.788 -9.814 1.00 13.11 C ATOM 0 H TRP A 5 1.160 3.271 -6.905 1.00 60.41 H new ATOM 0 HA TRP A 5 -1.238 4.450 -7.854 1.00 65.32 H new ATOM 0 HB2 TRP A 5 -0.002 6.472 -7.802 1.00 45.12 H new ATOM 0 HB3 TRP A 5 0.639 5.508 -6.486 1.00 45.12 H new ATOM 0 HD1 TRP A 5 2.764 3.710 -7.939 1.00 62.25 H new ATOM 0 HE1 TRP A 5 4.889 4.719 -9.017 1.00 33.24 H new ATOM 0 HE3 TRP A 5 1.099 8.506 -8.531 1.00 71.52 H new ATOM 0 HZ2 TRP A 5 5.700 7.235 -9.976 1.00 42.50 H new ATOM 0 HZ3 TRP A 5 2.614 10.166 -9.539 1.00 75.42 H new ATOM 0 HH2 TRP A 5 4.883 9.535 -10.255 1.00 13.11 H new ATOM 104 N HIS A 6 1.027 3.639 -10.080 1.00 43.13 N ATOM 105 CA HIS A 6 1.272 3.495 -11.511 1.00 24.52 C ATOM 106 C HIS A 6 1.127 2.038 -11.942 1.00 44.34 C ATOM 107 O HIS A 6 0.600 1.749 -13.016 1.00 73.14 O ATOM 108 CB HIS A 6 2.669 4.007 -11.865 1.00 32.22 C ATOM 109 CG HIS A 6 2.789 4.491 -13.277 1.00 0.31 C ATOM 110 ND1 HIS A 6 3.941 5.055 -13.784 1.00 12.03 N ATOM 111 CD2 HIS A 6 1.893 4.492 -14.292 1.00 4.22 C ATOM 112 CE1 HIS A 6 3.748 5.383 -15.049 1.00 10.33 C ATOM 113 NE2 HIS A 6 2.514 5.052 -15.382 1.00 34.23 N ATOM 0 H HIS A 6 1.740 3.217 -9.485 1.00 43.13 H new ATOM 0 HA HIS A 6 0.530 4.090 -12.044 1.00 24.52 H new ATOM 0 HB2 HIS A 6 2.932 4.819 -11.187 1.00 32.22 H new ATOM 0 HB3 HIS A 6 3.392 3.208 -11.701 1.00 32.22 H new ATOM 0 HD2 HIS A 6 0.879 4.122 -14.252 1.00 4.22 H new ATOM 0 HE1 HIS A 6 4.476 5.844 -15.700 1.00 10.33 H new ATOM 0 HE2 HIS A 6 2.090 5.190 -16.300 1.00 34.23 H new ATOM 121 N ARG A 7 1.600 1.126 -11.099 1.00 14.41 N ATOM 122 CA ARG A 7 1.524 -0.299 -11.394 1.00 61.34 C ATOM 123 C ARG A 7 0.087 -0.801 -11.292 1.00 14.54 C ATOM 124 O ARG A 7 -0.511 -1.211 -12.285 1.00 52.25 O ATOM 125 CB ARG A 7 2.420 -1.088 -10.438 1.00 22.22 C ATOM 126 CG ARG A 7 3.858 -0.596 -10.405 1.00 60.52 C ATOM 127 CD ARG A 7 4.826 -1.675 -10.866 1.00 2.15 C ATOM 128 NE ARG A 7 4.565 -2.095 -12.240 1.00 10.43 N ATOM 129 CZ ARG A 7 4.893 -1.371 -13.304 1.00 40.22 C ATOM 130 NH1 ARG A 7 5.492 -0.198 -13.153 1.00 41.32 N ATOM 131 NH2 ARG A 7 4.622 -1.820 -14.523 1.00 22.52 N ATOM 0 H ARG A 7 2.040 1.349 -10.206 1.00 14.41 H new ATOM 0 HA ARG A 7 1.871 -0.451 -12.416 1.00 61.34 H new ATOM 0 HB2 ARG A 7 2.003 -1.032 -9.433 1.00 22.22 H new ATOM 0 HB3 ARG A 7 2.411 -2.138 -10.729 1.00 22.22 H new ATOM 0 HG2 ARG A 7 3.958 0.282 -11.044 1.00 60.52 H new ATOM 0 HG3 ARG A 7 4.114 -0.284 -9.392 1.00 60.52 H new ATOM 0 HD2 ARG A 7 5.847 -1.302 -10.789 1.00 2.15 H new ATOM 0 HD3 ARG A 7 4.750 -2.537 -10.203 1.00 2.15 H new ATOM 0 HE ARG A 7 4.106 -2.993 -12.391 1.00 10.43 H new ATOM 0 HH11 ARG A 7 5.702 0.151 -12.218 1.00 41.32 H new ATOM 0 HH12 ARG A 7 5.743 0.356 -13.972 1.00 41.32 H new ATOM 0 HH21 ARG A 7 4.161 -2.722 -14.644 1.00 22.52 H new ATOM 0 HH22 ARG A 7 4.874 -1.263 -15.339 1.00 22.52 H new ATOM 145 N GLY A 8 -0.462 -0.764 -10.081 1.00 74.40 N ATOM 146 CA GLY A 8 -1.825 -1.218 -9.870 1.00 63.24 C ATOM 147 C GLY A 8 -2.824 -0.473 -10.734 1.00 22.55 C ATOM 148 O GLY A 8 -3.937 -0.949 -10.958 1.00 11.40 O ATOM 0 H GLY A 8 0.012 -0.428 -9.243 1.00 74.40 H new ATOM 0 HA2 GLY A 8 -1.887 -2.285 -10.086 1.00 63.24 H new ATOM 0 HA3 GLY A 8 -2.089 -1.089 -8.820 1.00 63.24 H new ATOM 152 N VAL A 9 -2.427 0.699 -11.218 1.00 62.02 N ATOM 153 CA VAL A 9 -3.296 1.512 -12.061 1.00 63.51 C ATOM 154 C VAL A 9 -3.086 1.192 -13.537 1.00 23.53 C ATOM 155 O VAL A 9 -3.886 1.579 -14.388 1.00 54.33 O ATOM 156 CB VAL A 9 -3.052 3.015 -11.833 1.00 51.34 C ATOM 157 CG1 VAL A 9 -4.017 3.845 -12.667 1.00 20.13 C ATOM 158 CG2 VAL A 9 -3.180 3.358 -10.357 1.00 25.33 C ATOM 0 H VAL A 9 -1.509 1.107 -11.041 1.00 62.02 H new ATOM 0 HA VAL A 9 -4.322 1.272 -11.783 1.00 63.51 H new ATOM 0 HB VAL A 9 -2.037 3.253 -12.151 1.00 51.34 H new ATOM 0 HG11 VAL A 9 -3.830 4.905 -12.493 1.00 20.13 H new ATOM 0 HG12 VAL A 9 -3.872 3.620 -13.723 1.00 20.13 H new ATOM 0 HG13 VAL A 9 -5.042 3.606 -12.383 1.00 20.13 H new ATOM 0 HG21 VAL A 9 -3.004 4.424 -10.215 1.00 25.33 H new ATOM 0 HG22 VAL A 9 -4.182 3.106 -10.010 1.00 25.33 H new ATOM 0 HG23 VAL A 9 -2.445 2.790 -9.786 1.00 25.33 H new ATOM 168 N THR A 10 -2.003 0.480 -13.834 1.00 43.12 N ATOM 169 CA THR A 10 -1.686 0.108 -15.207 1.00 71.22 C ATOM 170 C THR A 10 -2.857 -0.613 -15.865 1.00 62.42 C ATOM 171 O THR A 10 -2.942 -0.691 -17.091 1.00 15.30 O ATOM 172 CB THR A 10 -0.440 -0.795 -15.271 1.00 60.52 C ATOM 173 OG1 THR A 10 0.137 -0.742 -16.580 1.00 44.45 O ATOM 174 CG2 THR A 10 -0.796 -2.234 -14.927 1.00 51.13 C ATOM 0 H THR A 10 -1.331 0.150 -13.142 1.00 43.12 H new ATOM 0 HA THR A 10 -1.483 1.033 -15.747 1.00 71.22 H new ATOM 0 HB THR A 10 0.283 -0.431 -14.541 1.00 60.52 H new ATOM 0 HG1 THR A 10 0.929 -1.318 -16.612 1.00 44.45 H new ATOM 0 HG21 THR A 10 0.100 -2.853 -14.979 1.00 51.13 H new ATOM 0 HG22 THR A 10 -1.208 -2.276 -13.919 1.00 51.13 H new ATOM 0 HG23 THR A 10 -1.535 -2.606 -15.637 1.00 51.13 H new ATOM 182 N LYS A 11 -3.758 -1.140 -15.043 1.00 73.35 N ATOM 183 CA LYS A 11 -4.927 -1.854 -15.545 1.00 64.30 C ATOM 184 C LYS A 11 -5.703 -0.997 -16.539 1.00 43.25 C ATOM 185 O LYS A 11 -6.163 -1.488 -17.570 1.00 73.20 O ATOM 186 CB LYS A 11 -5.838 -2.260 -14.385 1.00 74.40 C ATOM 187 CG LYS A 11 -7.239 -1.680 -14.480 1.00 3.40 C ATOM 188 CD LYS A 11 -8.115 -2.147 -13.330 1.00 53.21 C ATOM 189 CE LYS A 11 -9.429 -1.381 -13.284 1.00 23.12 C ATOM 190 NZ LYS A 11 -9.353 -0.205 -12.373 1.00 35.41 N ATOM 0 H LYS A 11 -3.701 -1.086 -14.026 1.00 73.35 H new ATOM 0 HA LYS A 11 -4.581 -2.751 -16.059 1.00 64.30 H new ATOM 0 HB2 LYS A 11 -5.906 -3.347 -14.350 1.00 74.40 H new ATOM 0 HB3 LYS A 11 -5.384 -1.939 -13.448 1.00 74.40 H new ATOM 0 HG2 LYS A 11 -7.184 -0.591 -14.478 1.00 3.40 H new ATOM 0 HG3 LYS A 11 -7.692 -1.974 -15.427 1.00 3.40 H new ATOM 0 HD2 LYS A 11 -8.317 -3.213 -13.435 1.00 53.21 H new ATOM 0 HD3 LYS A 11 -7.582 -2.015 -12.388 1.00 53.21 H new ATOM 0 HE2 LYS A 11 -9.690 -1.047 -14.288 1.00 23.12 H new ATOM 0 HE3 LYS A 11 -10.226 -2.046 -12.953 1.00 23.12 H new ATOM 0 HZ1 LYS A 11 -10.267 0.291 -12.369 1.00 35.41 H new ATOM 0 HZ2 LYS A 11 -9.129 -0.526 -11.410 1.00 35.41 H new ATOM 0 HZ3 LYS A 11 -8.610 0.443 -12.704 1.00 35.41 H new ATOM 204 N ARG A 12 -5.843 0.287 -16.224 1.00 64.33 N ATOM 205 CA ARG A 12 -6.563 1.212 -17.091 1.00 3.13 C ATOM 206 C ARG A 12 -5.667 1.706 -18.223 1.00 5.35 C ATOM 207 O ARG A 12 -6.152 2.142 -19.267 1.00 24.33 O ATOM 208 CB ARG A 12 -7.083 2.401 -16.282 1.00 12.54 C ATOM 209 CG ARG A 12 -6.121 3.577 -16.239 1.00 40.33 C ATOM 210 CD ARG A 12 -6.215 4.327 -14.920 1.00 11.03 C ATOM 211 NE ARG A 12 -7.267 5.340 -14.939 1.00 72.33 N ATOM 212 CZ ARG A 12 -7.330 6.350 -14.080 1.00 15.52 C ATOM 213 NH1 ARG A 12 -6.407 6.483 -13.138 1.00 21.22 N ATOM 214 NH2 ARG A 12 -8.319 7.232 -14.162 1.00 20.11 N ATOM 0 H ARG A 12 -5.467 0.710 -15.375 1.00 64.33 H new ATOM 0 HA ARG A 12 -7.408 0.679 -17.527 1.00 3.13 H new ATOM 0 HB2 ARG A 12 -8.030 2.733 -16.708 1.00 12.54 H new ATOM 0 HB3 ARG A 12 -7.289 2.074 -15.263 1.00 12.54 H new ATOM 0 HG2 ARG A 12 -5.101 3.220 -16.383 1.00 40.33 H new ATOM 0 HG3 ARG A 12 -6.340 4.257 -17.062 1.00 40.33 H new ATOM 0 HD2 ARG A 12 -6.408 3.619 -14.114 1.00 11.03 H new ATOM 0 HD3 ARG A 12 -5.258 4.802 -14.705 1.00 11.03 H new ATOM 0 HE ARG A 12 -7.993 5.267 -15.652 1.00 72.33 H new ATOM 0 HH11 ARG A 12 -5.645 5.808 -13.072 1.00 21.22 H new ATOM 0 HH12 ARG A 12 -6.459 7.260 -12.480 1.00 21.22 H new ATOM 0 HH21 ARG A 12 -9.031 7.134 -14.886 1.00 20.11 H new ATOM 0 HH22 ARG A 12 -8.367 8.008 -13.501 1.00 20.11 H new ATOM 228 N SER A 13 -4.357 1.636 -18.007 1.00 42.20 N ATOM 229 CA SER A 13 -3.393 2.080 -19.007 1.00 3.41 C ATOM 230 C SER A 13 -3.139 0.987 -20.040 1.00 51.03 C ATOM 231 O SER A 13 -2.649 1.256 -21.138 1.00 75.42 O ATOM 232 CB SER A 13 -2.077 2.479 -18.336 1.00 21.33 C ATOM 233 OG SER A 13 -1.004 2.452 -19.261 1.00 21.31 O ATOM 0 H SER A 13 -3.939 1.276 -17.149 1.00 42.20 H new ATOM 0 HA SER A 13 -3.810 2.948 -19.517 1.00 3.41 H new ATOM 0 HB2 SER A 13 -2.170 3.479 -17.911 1.00 21.33 H new ATOM 0 HB3 SER A 13 -1.866 1.800 -17.510 1.00 21.33 H new ATOM 0 HG SER A 13 -0.175 2.712 -18.808 1.00 21.31 H new ATOM 239 N LEU A 14 -3.475 -0.247 -19.681 1.00 54.12 N ATOM 240 CA LEU A 14 -3.285 -1.383 -20.576 1.00 62.03 C ATOM 241 C LEU A 14 -4.596 -1.767 -21.255 1.00 64.23 C ATOM 242 O LEU A 14 -4.600 -2.269 -22.379 1.00 72.03 O ATOM 243 CB LEU A 14 -2.728 -2.579 -19.802 1.00 73.45 C ATOM 244 CG LEU A 14 -3.625 -3.141 -18.699 1.00 13.13 C ATOM 245 CD1 LEU A 14 -4.545 -4.217 -19.254 1.00 53.24 C ATOM 246 CD2 LEU A 14 -2.784 -3.693 -17.557 1.00 71.33 C ATOM 0 H LEU A 14 -3.880 -0.486 -18.776 1.00 54.12 H new ATOM 0 HA LEU A 14 -2.571 -1.092 -21.346 1.00 62.03 H new ATOM 0 HB2 LEU A 14 -2.515 -3.378 -20.512 1.00 73.45 H new ATOM 0 HB3 LEU A 14 -1.777 -2.287 -19.356 1.00 73.45 H new ATOM 0 HG LEU A 14 -4.242 -2.330 -18.311 1.00 13.13 H new ATOM 0 HD11 LEU A 14 -5.176 -4.605 -18.454 1.00 53.24 H new ATOM 0 HD12 LEU A 14 -5.173 -3.791 -20.037 1.00 53.24 H new ATOM 0 HD13 LEU A 14 -3.947 -5.028 -19.670 1.00 53.24 H new ATOM 0 HD21 LEU A 14 -3.439 -4.089 -16.781 1.00 71.33 H new ATOM 0 HD22 LEU A 14 -2.141 -4.490 -17.931 1.00 71.33 H new ATOM 0 HD23 LEU A 14 -2.168 -2.896 -17.140 1.00 71.33 H new ATOM 258 N SER A 15 -5.706 -1.526 -20.566 1.00 31.12 N ATOM 259 CA SER A 15 -7.024 -1.848 -21.101 1.00 65.25 C ATOM 260 C SER A 15 -7.027 -1.761 -22.625 1.00 1.34 C ATOM 261 O SER A 15 -7.323 -2.728 -23.327 1.00 14.51 O ATOM 262 CB SER A 15 -8.078 -0.903 -20.523 1.00 1.24 C ATOM 263 OG SER A 15 -8.718 -1.480 -19.398 1.00 32.10 O ATOM 0 H SER A 15 -5.719 -1.109 -19.635 1.00 31.12 H new ATOM 0 HA SER A 15 -7.266 -2.871 -20.812 1.00 65.25 H new ATOM 0 HB2 SER A 15 -7.609 0.038 -20.236 1.00 1.24 H new ATOM 0 HB3 SER A 15 -8.819 -0.669 -21.287 1.00 1.24 H new ATOM 0 HG SER A 15 -8.070 -1.581 -18.669 1.00 32.10 H new ATOM 269 N PRO A 16 -6.689 -0.573 -23.149 1.00 32.21 N ATOM 270 CA PRO A 16 -6.645 -0.330 -24.594 1.00 1.42 C ATOM 271 C PRO A 16 -5.494 -1.066 -25.271 1.00 20.12 C ATOM 272 O PRO A 16 -4.659 -0.454 -25.937 1.00 65.11 O ATOM 273 CB PRO A 16 -6.442 1.184 -24.692 1.00 54.42 C ATOM 274 CG PRO A 16 -5.780 1.562 -23.412 1.00 61.03 C ATOM 275 CD PRO A 16 -6.324 0.623 -22.372 1.00 31.04 C ATOM 0 HA PRO A 16 -7.545 -0.687 -25.095 1.00 1.42 H new ATOM 0 HB2 PRO A 16 -5.823 1.445 -25.550 1.00 54.42 H new ATOM 0 HB3 PRO A 16 -7.392 1.704 -24.815 1.00 54.42 H new ATOM 0 HG2 PRO A 16 -4.697 1.471 -23.491 1.00 61.03 H new ATOM 0 HG3 PRO A 16 -5.995 2.599 -23.153 1.00 61.03 H new ATOM 0 HD2 PRO A 16 -5.580 0.395 -21.609 1.00 31.04 H new ATOM 0 HD3 PRO A 16 -7.187 1.048 -21.859 1.00 31.04 H new ATOM 283 N HIS A 17 -5.456 -2.383 -25.096 1.00 72.33 N ATOM 284 CA HIS A 17 -4.407 -3.204 -25.692 1.00 14.41 C ATOM 285 C HIS A 17 -4.987 -4.491 -26.269 1.00 61.52 C ATOM 286 O HIS A 17 -6.203 -4.632 -26.400 1.00 61.22 O ATOM 287 CB HIS A 17 -3.336 -3.534 -24.652 1.00 14.31 C ATOM 288 CG HIS A 17 -3.754 -4.592 -23.678 1.00 25.31 C ATOM 289 ND1 HIS A 17 -2.857 -5.419 -23.035 1.00 64.55 N ATOM 290 CD2 HIS A 17 -4.981 -4.955 -23.237 1.00 25.35 C ATOM 291 CE1 HIS A 17 -3.514 -6.247 -22.242 1.00 41.44 C ATOM 292 NE2 HIS A 17 -4.804 -5.985 -22.346 1.00 35.44 N ATOM 0 H HIS A 17 -6.139 -2.905 -24.547 1.00 72.33 H new ATOM 0 HA HIS A 17 -3.952 -2.636 -26.503 1.00 14.41 H new ATOM 0 HB2 HIS A 17 -2.431 -3.861 -25.165 1.00 14.31 H new ATOM 0 HB3 HIS A 17 -3.082 -2.627 -24.104 1.00 14.31 H new ATOM 0 HD1 HIS A 17 -1.844 -5.395 -23.153 1.00 64.55 H new ATOM 0 HD2 HIS A 17 -5.923 -4.517 -23.531 1.00 25.35 H new ATOM 0 HE1 HIS A 17 -3.072 -7.008 -21.616 1.00 41.44 H new ATOM 300 N ARG A 18 -4.109 -5.428 -26.613 1.00 43.22 N ATOM 301 CA ARG A 18 -4.533 -6.703 -27.178 1.00 53.12 C ATOM 302 C ARG A 18 -5.666 -7.311 -26.357 1.00 32.32 C ATOM 303 O ARG A 18 -5.461 -7.830 -25.259 1.00 61.34 O ATOM 304 CB ARG A 18 -3.354 -7.676 -27.240 1.00 12.33 C ATOM 305 CG ARG A 18 -2.676 -7.726 -28.599 1.00 0.50 C ATOM 306 CD ARG A 18 -1.231 -7.259 -28.518 1.00 21.11 C ATOM 307 NE ARG A 18 -0.489 -7.560 -29.740 1.00 13.34 N ATOM 308 CZ ARG A 18 -0.052 -8.774 -30.054 1.00 73.01 C ATOM 309 NH1 ARG A 18 -0.282 -9.796 -29.241 1.00 42.11 N ATOM 310 NH2 ARG A 18 0.615 -8.968 -31.184 1.00 64.23 N ATOM 0 H ARG A 18 -3.099 -5.328 -26.510 1.00 43.22 H new ATOM 0 HA ARG A 18 -4.897 -6.520 -28.189 1.00 53.12 H new ATOM 0 HB2 ARG A 18 -2.619 -7.391 -26.487 1.00 12.33 H new ATOM 0 HB3 ARG A 18 -3.705 -8.675 -26.981 1.00 12.33 H new ATOM 0 HG2 ARG A 18 -2.709 -8.744 -28.986 1.00 0.50 H new ATOM 0 HG3 ARG A 18 -3.223 -7.099 -29.303 1.00 0.50 H new ATOM 0 HD2 ARG A 18 -1.207 -6.185 -28.335 1.00 21.11 H new ATOM 0 HD3 ARG A 18 -0.742 -7.738 -27.670 1.00 21.11 H new ATOM 0 HE ARG A 18 -0.296 -6.796 -30.387 1.00 13.34 H new ATOM 0 HH11 ARG A 18 -0.796 -9.651 -28.372 1.00 42.11 H new ATOM 0 HH12 ARG A 18 0.055 -10.727 -29.485 1.00 42.11 H new ATOM 0 HH21 ARG A 18 0.793 -8.184 -31.812 1.00 64.23 H new ATOM 0 HH22 ARG A 18 0.950 -9.901 -31.425 1.00 64.23 H new ATOM 324 N PRO A 19 -6.891 -7.246 -26.899 1.00 34.42 N ATOM 325 CA PRO A 19 -8.081 -7.786 -26.233 1.00 50.43 C ATOM 326 C PRO A 19 -8.077 -9.310 -26.184 1.00 2.32 C ATOM 327 O PRO A 19 -8.991 -9.925 -25.634 1.00 5.31 O ATOM 328 CB PRO A 19 -9.234 -7.282 -27.105 1.00 71.11 C ATOM 329 CG PRO A 19 -8.629 -7.073 -28.450 1.00 62.53 C ATOM 330 CD PRO A 19 -7.210 -6.642 -28.203 1.00 64.04 C ATOM 0 HA PRO A 19 -8.145 -7.469 -25.192 1.00 50.43 H new ATOM 0 HB2 PRO A 19 -10.046 -8.008 -27.145 1.00 71.11 H new ATOM 0 HB3 PRO A 19 -9.653 -6.356 -26.711 1.00 71.11 H new ATOM 0 HG2 PRO A 19 -8.662 -7.989 -29.039 1.00 62.53 H new ATOM 0 HG3 PRO A 19 -9.175 -6.314 -29.010 1.00 62.53 H new ATOM 0 HD2 PRO A 19 -6.540 -6.998 -28.985 1.00 64.04 H new ATOM 0 HD3 PRO A 19 -7.119 -5.556 -28.176 1.00 64.04 H new ATOM 338 N ARG A 20 -7.043 -9.913 -26.761 1.00 70.02 N ATOM 339 CA ARG A 20 -6.921 -11.366 -26.783 1.00 41.42 C ATOM 340 C ARG A 20 -6.890 -11.930 -25.366 1.00 22.11 C ATOM 341 O ARG A 20 -7.825 -12.606 -24.935 1.00 4.02 O ATOM 342 CB ARG A 20 -5.656 -11.781 -27.537 1.00 72.10 C ATOM 343 CG ARG A 20 -5.228 -10.786 -28.603 1.00 5.55 C ATOM 344 CD ARG A 20 -4.287 -11.422 -29.614 1.00 21.24 C ATOM 345 NE ARG A 20 -4.169 -10.623 -30.831 1.00 34.44 N ATOM 346 CZ ARG A 20 -3.659 -11.086 -31.967 1.00 14.43 C ATOM 347 NH1 ARG A 20 -3.222 -12.335 -32.041 1.00 74.11 N ATOM 348 NH2 ARG A 20 -3.586 -10.297 -33.032 1.00 33.44 N ATOM 0 H ARG A 20 -6.278 -9.418 -27.219 1.00 70.02 H new ATOM 0 HA ARG A 20 -7.792 -11.771 -27.298 1.00 41.42 H new ATOM 0 HB2 ARG A 20 -4.843 -11.907 -26.823 1.00 72.10 H new ATOM 0 HB3 ARG A 20 -5.824 -12.751 -28.004 1.00 72.10 H new ATOM 0 HG2 ARG A 20 -6.109 -10.400 -29.117 1.00 5.55 H new ATOM 0 HG3 ARG A 20 -4.736 -9.935 -28.131 1.00 5.55 H new ATOM 0 HD2 ARG A 20 -3.302 -11.545 -29.164 1.00 21.24 H new ATOM 0 HD3 ARG A 20 -4.648 -12.418 -29.868 1.00 21.24 H new ATOM 0 HE ARG A 20 -4.496 -9.657 -30.807 1.00 34.44 H new ATOM 0 HH11 ARG A 20 -3.277 -12.944 -31.224 1.00 74.11 H new ATOM 0 HH12 ARG A 20 -2.831 -12.688 -32.915 1.00 74.11 H new ATOM 0 HH21 ARG A 20 -3.921 -9.335 -32.978 1.00 33.44 H new ATOM 0 HH22 ARG A 20 -3.194 -10.652 -33.904 1.00 33.44 H new ATOM 362 N HIS A 21 -5.808 -11.649 -24.646 1.00 13.31 N ATOM 363 CA HIS A 21 -5.655 -12.128 -23.277 1.00 32.20 C ATOM 364 C HIS A 21 -6.309 -11.167 -22.288 1.00 64.24 C ATOM 365 O HIS A 21 -6.534 -11.513 -21.129 1.00 14.23 O ATOM 366 CB HIS A 21 -4.174 -12.299 -22.937 1.00 35.52 C ATOM 367 CG HIS A 21 -3.400 -11.018 -22.969 1.00 53.23 C ATOM 368 ND1 HIS A 21 -2.203 -10.845 -22.307 1.00 52.52 N ATOM 369 CD2 HIS A 21 -3.658 -9.843 -23.591 1.00 61.53 C ATOM 370 CE1 HIS A 21 -1.759 -9.619 -22.519 1.00 2.40 C ATOM 371 NE2 HIS A 21 -2.623 -8.991 -23.296 1.00 11.54 N ATOM 0 H HIS A 21 -5.025 -11.092 -24.988 1.00 13.31 H new ATOM 0 HA HIS A 21 -6.152 -13.095 -23.199 1.00 32.20 H new ATOM 0 HB2 HIS A 21 -4.086 -12.742 -21.945 1.00 35.52 H new ATOM 0 HB3 HIS A 21 -3.727 -13.002 -23.640 1.00 35.52 H new ATOM 0 HD1 HIS A 21 -1.734 -11.553 -21.742 1.00 52.52 H new ATOM 0 HD2 HIS A 21 -4.518 -9.618 -24.205 1.00 61.53 H new ATOM 0 HE1 HIS A 21 -0.845 -9.201 -22.124 1.00 2.40 H new ATOM 379 N SER A 22 -6.609 -9.959 -22.755 1.00 71.41 N ATOM 380 CA SER A 22 -7.232 -8.947 -21.911 1.00 13.12 C ATOM 381 C SER A 22 -8.430 -9.525 -21.163 1.00 24.22 C ATOM 382 O SER A 22 -8.840 -9.002 -20.126 1.00 64.24 O ATOM 383 CB SER A 22 -7.674 -7.750 -22.755 1.00 4.20 C ATOM 384 OG SER A 22 -7.516 -6.536 -22.041 1.00 24.13 O ATOM 0 H SER A 22 -6.431 -9.658 -23.713 1.00 71.41 H new ATOM 0 HA SER A 22 -6.494 -8.615 -21.180 1.00 13.12 H new ATOM 0 HB2 SER A 22 -7.089 -7.714 -23.674 1.00 4.20 H new ATOM 0 HB3 SER A 22 -8.718 -7.871 -23.046 1.00 4.20 H new ATOM 0 HG SER A 22 -6.566 -6.390 -21.851 1.00 24.13 H new ATOM 390 N ARG A 23 -8.986 -10.608 -21.696 1.00 41.13 N ATOM 391 CA ARG A 23 -10.137 -11.257 -21.081 1.00 70.40 C ATOM 392 C ARG A 23 -9.784 -11.790 -19.695 1.00 54.22 C ATOM 393 O ARG A 23 -10.629 -11.826 -18.799 1.00 24.21 O ATOM 394 CB ARG A 23 -10.638 -12.400 -21.966 1.00 22.41 C ATOM 395 CG ARG A 23 -11.169 -11.940 -23.314 1.00 5.44 C ATOM 396 CD ARG A 23 -12.478 -11.180 -23.167 1.00 22.23 C ATOM 397 NE ARG A 23 -13.579 -11.850 -23.853 1.00 31.21 N ATOM 398 CZ ARG A 23 -13.719 -11.869 -25.174 1.00 30.32 C ATOM 399 NH1 ARG A 23 -12.831 -11.259 -25.947 1.00 13.04 N ATOM 400 NH2 ARG A 23 -14.748 -12.500 -25.724 1.00 74.51 N ATOM 0 H ARG A 23 -8.658 -11.054 -22.552 1.00 41.13 H new ATOM 0 HA ARG A 23 -10.928 -10.514 -20.976 1.00 70.40 H new ATOM 0 HB2 ARG A 23 -9.824 -13.106 -22.128 1.00 22.41 H new ATOM 0 HB3 ARG A 23 -11.426 -12.937 -21.439 1.00 22.41 H new ATOM 0 HG2 ARG A 23 -10.430 -11.303 -23.799 1.00 5.44 H new ATOM 0 HG3 ARG A 23 -11.319 -12.804 -23.961 1.00 5.44 H new ATOM 0 HD2 ARG A 23 -12.720 -11.075 -22.109 1.00 22.23 H new ATOM 0 HD3 ARG A 23 -12.360 -10.173 -23.568 1.00 22.23 H new ATOM 0 HE ARG A 23 -14.279 -12.330 -23.287 1.00 31.21 H new ATOM 0 HH11 ARG A 23 -12.038 -10.774 -25.528 1.00 13.04 H new ATOM 0 HH12 ARG A 23 -12.941 -11.275 -26.961 1.00 13.04 H new ATOM 0 HH21 ARG A 23 -15.433 -12.971 -25.133 1.00 74.51 H new ATOM 0 HH22 ARG A 23 -14.855 -12.514 -26.738 1.00 74.51 H new ATOM 414 N LEU A 24 -8.533 -12.202 -19.527 1.00 20.35 N ATOM 415 CA LEU A 24 -8.068 -12.734 -18.250 1.00 0.41 C ATOM 416 C LEU A 24 -7.320 -11.667 -17.456 1.00 71.12 C ATOM 417 O LEU A 24 -7.045 -11.843 -16.270 1.00 2.33 O ATOM 418 CB LEU A 24 -7.162 -13.945 -18.479 1.00 2.53 C ATOM 419 CG LEU A 24 -5.756 -13.642 -19.000 1.00 34.22 C ATOM 420 CD1 LEU A 24 -4.844 -13.217 -17.860 1.00 13.23 C ATOM 421 CD2 LEU A 24 -5.183 -14.854 -19.721 1.00 1.55 C ATOM 0 H LEU A 24 -7.822 -12.178 -20.258 1.00 20.35 H new ATOM 0 HA LEU A 24 -8.940 -13.045 -17.674 1.00 0.41 H new ATOM 0 HB2 LEU A 24 -7.070 -14.488 -17.538 1.00 2.53 H new ATOM 0 HB3 LEU A 24 -7.654 -14.613 -19.186 1.00 2.53 H new ATOM 0 HG LEU A 24 -5.822 -12.818 -19.711 1.00 34.22 H new ATOM 0 HD11 LEU A 24 -3.848 -13.006 -18.250 1.00 13.23 H new ATOM 0 HD12 LEU A 24 -5.246 -12.321 -17.387 1.00 13.23 H new ATOM 0 HD13 LEU A 24 -4.783 -14.019 -17.125 1.00 13.23 H new ATOM 0 HD21 LEU A 24 -4.182 -14.621 -20.085 1.00 1.55 H new ATOM 0 HD22 LEU A 24 -5.131 -15.697 -19.032 1.00 1.55 H new ATOM 0 HD23 LEU A 24 -5.825 -15.113 -20.563 1.00 1.55 H new ATOM 433 N GLN A 25 -6.997 -10.562 -18.119 1.00 44.53 N ATOM 434 CA GLN A 25 -6.282 -9.466 -17.475 1.00 20.25 C ATOM 435 C GLN A 25 -7.256 -8.478 -16.843 1.00 15.42 C ATOM 436 O GLN A 25 -7.010 -7.957 -15.755 1.00 22.23 O ATOM 437 CB GLN A 25 -5.390 -8.745 -18.487 1.00 32.21 C ATOM 438 CG GLN A 25 -5.659 -7.252 -18.579 1.00 42.23 C ATOM 439 CD GLN A 25 -5.241 -6.505 -17.328 1.00 21.21 C ATOM 440 OE1 GLN A 25 -4.147 -6.715 -16.802 1.00 14.01 O ATOM 441 NE2 GLN A 25 -6.111 -5.627 -16.844 1.00 13.04 N ATOM 0 H GLN A 25 -7.219 -10.401 -19.102 1.00 44.53 H new ATOM 0 HA GLN A 25 -5.657 -9.887 -16.687 1.00 20.25 H new ATOM 0 HB2 GLN A 25 -4.346 -8.902 -18.215 1.00 32.21 H new ATOM 0 HB3 GLN A 25 -5.534 -9.193 -19.470 1.00 32.21 H new ATOM 0 HG2 GLN A 25 -5.126 -6.843 -19.437 1.00 42.23 H new ATOM 0 HG3 GLN A 25 -6.722 -7.089 -18.757 1.00 42.23 H new ATOM 0 HE21 GLN A 25 -7.006 -5.485 -17.312 1.00 13.04 H new ATOM 0 HE22 GLN A 25 -5.884 -5.094 -16.004 1.00 13.04 H new ATOM 450 N ARG A 26 -8.364 -8.223 -17.532 1.00 64.05 N ATOM 451 CA ARG A 26 -9.375 -7.295 -17.039 1.00 64.54 C ATOM 452 C ARG A 26 -9.818 -7.674 -15.629 1.00 50.13 C ATOM 453 O ARG A 26 -10.897 -7.285 -15.182 1.00 41.40 O ATOM 454 CB ARG A 26 -10.582 -7.278 -17.978 1.00 35.10 C ATOM 455 CG ARG A 26 -10.896 -5.902 -18.542 1.00 44.13 C ATOM 456 CD ARG A 26 -12.183 -5.341 -17.959 1.00 51.45 C ATOM 457 NE ARG A 26 -11.934 -4.500 -16.792 1.00 13.43 N ATOM 458 CZ ARG A 26 -11.482 -3.253 -16.867 1.00 25.13 C ATOM 459 NH1 ARG A 26 -11.230 -2.706 -18.048 1.00 2.32 N ATOM 460 NH2 ARG A 26 -11.280 -2.551 -15.759 1.00 32.22 N ATOM 0 H ARG A 26 -8.584 -8.646 -18.434 1.00 64.05 H new ATOM 0 HA ARG A 26 -8.934 -6.299 -17.007 1.00 64.54 H new ATOM 0 HB2 ARG A 26 -10.399 -7.966 -18.803 1.00 35.10 H new ATOM 0 HB3 ARG A 26 -11.455 -7.649 -17.441 1.00 35.10 H new ATOM 0 HG2 ARG A 26 -10.071 -5.223 -18.327 1.00 44.13 H new ATOM 0 HG3 ARG A 26 -10.983 -5.964 -19.627 1.00 44.13 H new ATOM 0 HD2 ARG A 26 -12.703 -4.760 -18.721 1.00 51.45 H new ATOM 0 HD3 ARG A 26 -12.843 -6.162 -17.680 1.00 51.45 H new ATOM 0 HE ARG A 26 -12.117 -4.891 -15.868 1.00 13.43 H new ATOM 0 HH11 ARG A 26 -11.383 -3.243 -18.902 1.00 2.32 H new ATOM 0 HH12 ARG A 26 -10.883 -1.748 -18.103 1.00 2.32 H new ATOM 0 HH21 ARG A 26 -11.472 -2.969 -14.848 1.00 32.22 H new ATOM 0 HH22 ARG A 26 -10.933 -1.594 -15.818 1.00 32.22 H new TER 474 ARG A 26