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= -1.69 K(o=-2.7,f=-7.2!) USER MOD Set 1.2: A 21 HIS : no HE2:sc= -2.42 X(o=-2.7,f=-3) USER MOD Set 1.3: A 22 SER OG : rot 65:sc= 1.38 USER MOD Single : A 1 TYR N :NH3+ 145:sc= 1.09 (180deg=0.176) 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= -2.38 K(o=-2.4,f=-1.3) USER MOD Single : A 6 HIS : no HE2:sc= -0.0271 X(o=-0.027,f=-0.29) USER MOD Single : A 10 THR OG1 : rot -39:sc= 0.00105 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 170:sc= -1.52 USER MOD Single : A 25 GLN : amide:sc= -2.9! C(o=-2.9!,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 2.776 -1.800 -2.446 1.00 63.24 N ATOM 2 CA TYR A 1 2.313 -0.854 -1.438 1.00 72.22 C ATOM 3 C TYR A 1 2.045 0.514 -2.057 1.00 53.15 C ATOM 4 O TYR A 1 0.907 0.983 -2.086 1.00 13.21 O ATOM 5 CB TYR A 1 3.345 -0.725 -0.317 1.00 31.43 C ATOM 6 CG TYR A 1 3.757 -2.051 0.282 1.00 30.31 C ATOM 7 CD1 TYR A 1 4.799 -2.789 -0.266 1.00 22.22 C ATOM 8 CD2 TYR A 1 3.104 -2.567 1.395 1.00 51.52 C ATOM 9 CE1 TYR A 1 5.179 -4.001 0.277 1.00 32.44 C ATOM 10 CE2 TYR A 1 3.478 -3.777 1.946 1.00 53.04 C ATOM 11 CZ TYR A 1 4.515 -4.491 1.383 1.00 4.32 C ATOM 12 OH TYR A 1 4.890 -5.698 1.928 1.00 11.40 O ATOM 0 H1 TYR A 1 3.472 -2.446 -2.022 1.00 63.24 H new ATOM 0 H2 TYR A 1 1.968 -2.348 -2.805 1.00 63.24 H new ATOM 0 H3 TYR A 1 3.219 -1.282 -3.231 1.00 63.24 H new ATOM 0 HA TYR A 1 1.380 -1.234 -1.022 1.00 72.22 H new ATOM 0 HB2 TYR A 1 4.230 -0.221 -0.705 1.00 31.43 H new ATOM 0 HB3 TYR A 1 2.937 -0.091 0.470 1.00 31.43 H new ATOM 0 HD1 TYR A 1 5.321 -2.408 -1.132 1.00 22.22 H new ATOM 0 HD2 TYR A 1 2.290 -2.012 1.837 1.00 51.52 H new ATOM 0 HE1 TYR A 1 5.991 -4.562 -0.162 1.00 32.44 H new ATOM 0 HE2 TYR A 1 2.961 -4.162 2.813 1.00 53.04 H new ATOM 0 HH TYR A 1 4.323 -5.898 2.702 1.00 11.40 H new ATOM 22 N TYR A 2 3.101 1.149 -2.553 1.00 21.10 N ATOM 23 CA TYR A 2 2.982 2.464 -3.171 1.00 10.23 C ATOM 24 C TYR A 2 2.962 2.352 -4.692 1.00 61.11 C ATOM 25 O TYR A 2 2.240 3.083 -5.371 1.00 61.20 O ATOM 26 CB TYR A 2 4.137 3.364 -2.730 1.00 4.43 C ATOM 27 CG TYR A 2 5.293 2.609 -2.113 1.00 35.41 C ATOM 28 CD1 TYR A 2 6.190 1.904 -2.906 1.00 75.33 C ATOM 29 CD2 TYR A 2 5.487 2.598 -0.737 1.00 55.33 C ATOM 30 CE1 TYR A 2 7.246 1.211 -2.347 1.00 61.02 C ATOM 31 CE2 TYR A 2 6.541 1.910 -0.170 1.00 20.33 C ATOM 32 CZ TYR A 2 7.418 1.217 -0.979 1.00 12.53 C ATOM 33 OH TYR A 2 8.469 0.529 -0.417 1.00 53.11 O ATOM 0 H TYR A 2 4.049 0.774 -2.539 1.00 21.10 H new ATOM 0 HA TYR A 2 2.040 2.906 -2.845 1.00 10.23 H new ATOM 0 HB2 TYR A 2 4.499 3.924 -3.592 1.00 4.43 H new ATOM 0 HB3 TYR A 2 3.764 4.092 -2.010 1.00 4.43 H new ATOM 0 HD1 TYR A 2 6.059 1.898 -3.978 1.00 75.33 H new ATOM 0 HD2 TYR A 2 4.801 3.137 -0.100 1.00 55.33 H new ATOM 0 HE1 TYR A 2 7.933 0.667 -2.978 1.00 61.02 H new ATOM 0 HE2 TYR A 2 6.678 1.914 0.901 1.00 20.33 H new ATOM 0 HH TYR A 2 8.447 0.636 0.557 1.00 53.11 H new ATOM 43 N HIS A 3 3.760 1.430 -5.221 1.00 42.03 N ATOM 44 CA HIS A 3 3.835 1.219 -6.663 1.00 15.53 C ATOM 45 C HIS A 3 2.443 1.016 -7.254 1.00 61.34 C ATOM 46 O HIS A 3 2.238 1.182 -8.457 1.00 42.20 O ATOM 47 CB HIS A 3 4.717 0.012 -6.978 1.00 65.32 C ATOM 48 CG HIS A 3 5.614 0.217 -8.160 1.00 52.53 C ATOM 49 ND1 HIS A 3 6.621 -0.660 -8.503 1.00 73.01 N ATOM 50 CD2 HIS A 3 5.649 1.207 -9.083 1.00 4.53 C ATOM 51 CE1 HIS A 3 7.238 -0.218 -9.584 1.00 50.11 C ATOM 52 NE2 HIS A 3 6.667 0.914 -9.956 1.00 64.22 N ATOM 0 H HIS A 3 4.364 0.817 -4.673 1.00 42.03 H new ATOM 0 HA HIS A 3 4.276 2.108 -7.114 1.00 15.53 H new ATOM 0 HB2 HIS A 3 5.327 -0.219 -6.105 1.00 65.32 H new ATOM 0 HB3 HIS A 3 4.081 -0.854 -7.161 1.00 65.32 H new ATOM 0 HD2 HIS A 3 4.997 2.067 -9.125 1.00 4.53 H new ATOM 0 HE1 HIS A 3 8.068 -0.700 -10.079 1.00 50.11 H new ATOM 0 HE2 HIS A 3 6.939 1.478 -10.761 1.00 64.22 H new ATOM 60 N PHE A 4 1.490 0.654 -6.402 1.00 20.21 N ATOM 61 CA PHE A 4 0.118 0.425 -6.841 1.00 2.53 C ATOM 62 C PHE A 4 -0.479 1.695 -7.441 1.00 33.14 C ATOM 63 O PHE A 4 -1.505 1.650 -8.120 1.00 64.45 O ATOM 64 CB PHE A 4 -0.742 -0.052 -5.669 1.00 22.03 C ATOM 65 CG PHE A 4 -0.702 -1.539 -5.463 1.00 21.32 C ATOM 66 CD1 PHE A 4 -1.873 -2.260 -5.292 1.00 62.14 C ATOM 67 CD2 PHE A 4 0.507 -2.216 -5.439 1.00 72.52 C ATOM 68 CE1 PHE A 4 -1.840 -3.629 -5.103 1.00 43.11 C ATOM 69 CE2 PHE A 4 0.546 -3.585 -5.251 1.00 21.13 C ATOM 70 CZ PHE A 4 -0.628 -4.292 -5.081 1.00 54.02 C ATOM 0 H PHE A 4 1.642 0.513 -5.403 1.00 20.21 H new ATOM 0 HA PHE A 4 0.132 -0.348 -7.610 1.00 2.53 H new ATOM 0 HB2 PHE A 4 -0.406 0.442 -4.757 1.00 22.03 H new ATOM 0 HB3 PHE A 4 -1.774 0.256 -5.837 1.00 22.03 H new ATOM 0 HD1 PHE A 4 -2.823 -1.746 -5.307 1.00 62.14 H new ATOM 0 HD2 PHE A 4 1.429 -1.668 -5.569 1.00 72.52 H new ATOM 0 HE1 PHE A 4 -2.760 -4.179 -4.973 1.00 43.11 H new ATOM 0 HE2 PHE A 4 1.494 -4.101 -5.237 1.00 21.13 H new ATOM 0 HZ PHE A 4 -0.599 -5.361 -4.931 1.00 54.02 H new ATOM 80 N TRP A 5 0.169 2.825 -7.183 1.00 53.12 N ATOM 81 CA TRP A 5 -0.298 4.108 -7.697 1.00 34.20 C ATOM 82 C TRP A 5 -0.179 4.162 -9.216 1.00 74.30 C ATOM 83 O TRP A 5 -1.022 4.751 -9.894 1.00 71.50 O ATOM 84 CB TRP A 5 0.499 5.253 -7.070 1.00 34.44 C ATOM 85 CG TRP A 5 1.888 5.379 -7.617 1.00 22.30 C ATOM 86 CD1 TRP A 5 2.786 4.369 -7.814 1.00 23.12 C ATOM 87 CD2 TRP A 5 2.538 6.584 -8.036 1.00 21.33 C ATOM 88 NE1 TRP A 5 3.956 4.874 -8.330 1.00 34.33 N ATOM 89 CE2 TRP A 5 3.829 6.230 -8.476 1.00 75.30 C ATOM 90 CE3 TRP A 5 2.155 7.927 -8.084 1.00 22.23 C ATOM 91 CZ2 TRP A 5 4.735 7.171 -8.956 1.00 24.03 C ATOM 92 CZ3 TRP A 5 3.056 8.860 -8.560 1.00 25.23 C ATOM 93 CH2 TRP A 5 4.334 8.479 -8.991 1.00 71.34 C ATOM 0 H TRP A 5 1.019 2.879 -6.621 1.00 53.12 H new ATOM 0 HA TRP A 5 -1.349 4.217 -7.429 1.00 34.20 H new ATOM 0 HB2 TRP A 5 -0.034 6.189 -7.233 1.00 34.44 H new ATOM 0 HB3 TRP A 5 0.553 5.101 -5.992 1.00 34.44 H new ATOM 0 HD1 TRP A 5 2.604 3.327 -7.596 1.00 23.12 H new ATOM 0 HE1 TRP A 5 4.784 4.327 -8.566 1.00 34.33 H new ATOM 0 HE3 TRP A 5 1.172 8.230 -7.755 1.00 22.23 H new ATOM 0 HZ2 TRP A 5 5.720 6.879 -9.289 1.00 24.03 H new ATOM 0 HZ3 TRP A 5 2.771 9.901 -8.601 1.00 25.23 H new ATOM 0 HH2 TRP A 5 5.016 9.232 -9.358 1.00 71.34 H new ATOM 104 N HIS A 6 0.872 3.544 -9.745 1.00 72.14 N ATOM 105 CA HIS A 6 1.100 3.521 -11.186 1.00 11.41 C ATOM 106 C HIS A 6 0.900 2.116 -11.746 1.00 4.14 C ATOM 107 O HIS A 6 0.368 1.944 -12.842 1.00 53.21 O ATOM 108 CB HIS A 6 2.510 4.016 -11.508 1.00 25.30 C ATOM 109 CG HIS A 6 2.594 4.800 -12.781 1.00 41.01 C ATOM 110 ND1 HIS A 6 1.709 4.636 -13.826 1.00 10.14 N ATOM 111 CD2 HIS A 6 3.464 5.759 -13.174 1.00 42.44 C ATOM 112 CE1 HIS A 6 2.032 5.459 -14.807 1.00 10.41 C ATOM 113 NE2 HIS A 6 3.093 6.153 -14.437 1.00 25.33 N ATOM 0 H HIS A 6 1.579 3.053 -9.198 1.00 72.14 H new ATOM 0 HA HIS A 6 0.374 4.186 -11.655 1.00 11.41 H new ATOM 0 HB2 HIS A 6 2.865 4.636 -10.685 1.00 25.30 H new ATOM 0 HB3 HIS A 6 3.181 3.159 -11.574 1.00 25.30 H new ATOM 0 HD1 HIS A 6 0.927 3.981 -13.839 1.00 10.14 H new ATOM 0 HD2 HIS A 6 4.295 6.143 -12.602 1.00 42.44 H new ATOM 0 HE1 HIS A 6 1.516 5.549 -15.752 1.00 10.41 H new ATOM 121 N ARG A 7 1.332 1.115 -10.986 1.00 30.13 N ATOM 122 CA ARG A 7 1.202 -0.275 -11.407 1.00 5.20 C ATOM 123 C ARG A 7 -0.253 -0.729 -11.344 1.00 0.34 C ATOM 124 O ARG A 7 -0.868 -1.020 -12.368 1.00 71.53 O ATOM 125 CB ARG A 7 2.069 -1.179 -10.528 1.00 74.22 C ATOM 126 CG ARG A 7 3.524 -0.746 -10.456 1.00 73.03 C ATOM 127 CD ARG A 7 4.288 -1.152 -11.707 1.00 2.04 C ATOM 128 NE ARG A 7 4.376 -0.061 -12.673 1.00 1.50 N ATOM 129 CZ ARG A 7 5.065 -0.136 -13.806 1.00 60.12 C ATOM 130 NH1 ARG A 7 5.722 -1.246 -14.114 1.00 1.22 N ATOM 131 NH2 ARG A 7 5.097 0.900 -14.635 1.00 21.21 N ATOM 0 H ARG A 7 1.775 1.240 -10.076 1.00 30.13 H new ATOM 0 HA ARG A 7 1.542 -0.349 -12.440 1.00 5.20 H new ATOM 0 HB2 ARG A 7 1.654 -1.197 -9.520 1.00 74.22 H new ATOM 0 HB3 ARG A 7 2.021 -2.198 -10.911 1.00 74.22 H new ATOM 0 HG2 ARG A 7 3.577 0.335 -10.331 1.00 73.03 H new ATOM 0 HG3 ARG A 7 3.995 -1.192 -9.580 1.00 73.03 H new ATOM 0 HD2 ARG A 7 5.292 -1.473 -11.430 1.00 2.04 H new ATOM 0 HD3 ARG A 7 3.796 -2.007 -12.170 1.00 2.04 H new ATOM 0 HE ARG A 7 3.881 0.807 -12.466 1.00 1.50 H new ATOM 0 HH11 ARG A 7 5.699 -2.045 -13.480 1.00 1.22 H new ATOM 0 HH12 ARG A 7 6.250 -1.301 -14.985 1.00 1.22 H new ATOM 0 HH21 ARG A 7 4.592 1.755 -14.402 1.00 21.21 H new ATOM 0 HH22 ARG A 7 5.627 0.841 -15.505 1.00 21.21 H new ATOM 145 N GLY A 8 -0.798 -0.786 -10.132 1.00 24.21 N ATOM 146 CA GLY A 8 -2.176 -1.206 -9.957 1.00 42.13 C ATOM 147 C GLY A 8 -3.148 -0.343 -10.737 1.00 61.45 C ATOM 148 O GLY A 8 -4.277 -0.755 -11.006 1.00 44.33 O ATOM 0 H GLY A 8 -0.309 -0.549 -9.269 1.00 24.21 H new ATOM 0 HA2 GLY A 8 -2.280 -2.243 -10.275 1.00 42.13 H new ATOM 0 HA3 GLY A 8 -2.432 -1.170 -8.898 1.00 42.13 H new ATOM 152 N VAL A 9 -2.710 0.858 -11.101 1.00 54.02 N ATOM 153 CA VAL A 9 -3.550 1.782 -11.855 1.00 31.43 C ATOM 154 C VAL A 9 -3.346 1.610 -13.356 1.00 34.33 C ATOM 155 O VAL A 9 -4.128 2.115 -14.162 1.00 51.12 O ATOM 156 CB VAL A 9 -3.258 3.245 -11.472 1.00 73.24 C ATOM 157 CG1 VAL A 9 -4.200 4.187 -12.208 1.00 25.24 C ATOM 158 CG2 VAL A 9 -3.370 3.434 -9.967 1.00 42.11 C ATOM 0 H VAL A 9 -1.779 1.214 -10.886 1.00 54.02 H new ATOM 0 HA VAL A 9 -4.584 1.548 -11.603 1.00 31.43 H new ATOM 0 HB VAL A 9 -2.237 3.484 -11.770 1.00 73.24 H new ATOM 0 HG11 VAL A 9 -3.979 5.216 -11.925 1.00 25.24 H new ATOM 0 HG12 VAL A 9 -4.066 4.069 -13.283 1.00 25.24 H new ATOM 0 HG13 VAL A 9 -5.231 3.951 -11.943 1.00 25.24 H new ATOM 0 HG21 VAL A 9 -3.161 4.473 -9.714 1.00 42.11 H new ATOM 0 HG22 VAL A 9 -4.378 3.178 -9.642 1.00 42.11 H new ATOM 0 HG23 VAL A 9 -2.651 2.787 -9.465 1.00 42.11 H new ATOM 168 N THR A 10 -2.290 0.892 -13.726 1.00 33.12 N ATOM 169 CA THR A 10 -1.983 0.653 -15.130 1.00 45.22 C ATOM 170 C THR A 10 -3.133 -0.059 -15.832 1.00 54.50 C ATOM 171 O THR A 10 -3.186 -0.114 -17.061 1.00 12.01 O ATOM 172 CB THR A 10 -0.701 -0.187 -15.290 1.00 11.53 C ATOM 173 OG1 THR A 10 -0.114 0.054 -16.573 1.00 51.34 O ATOM 174 CG2 THR A 10 -1.003 -1.669 -15.135 1.00 30.44 C ATOM 0 H THR A 10 -1.633 0.466 -13.072 1.00 33.12 H new ATOM 0 HA THR A 10 -1.829 1.629 -15.589 1.00 45.22 H new ATOM 0 HB THR A 10 0.000 0.108 -14.510 1.00 11.53 H new ATOM 0 HG1 THR A 10 -0.821 0.132 -17.247 1.00 51.34 H new ATOM 0 HG21 THR A 10 -0.083 -2.242 -15.252 1.00 30.44 H new ATOM 0 HG22 THR A 10 -1.422 -1.853 -14.146 1.00 30.44 H new ATOM 0 HG23 THR A 10 -1.721 -1.976 -15.896 1.00 30.44 H new ATOM 182 N LYS A 11 -4.055 -0.602 -15.044 1.00 71.03 N ATOM 183 CA LYS A 11 -5.208 -1.309 -15.589 1.00 62.34 C ATOM 184 C LYS A 11 -5.920 -0.462 -16.639 1.00 45.22 C ATOM 185 O LYS A 11 -6.339 -0.969 -17.680 1.00 5.12 O ATOM 186 CB LYS A 11 -6.183 -1.677 -14.469 1.00 20.40 C ATOM 187 CG LYS A 11 -7.559 -1.056 -14.632 1.00 13.01 C ATOM 188 CD LYS A 11 -8.498 -1.478 -13.514 1.00 4.02 C ATOM 189 CE LYS A 11 -9.426 -2.598 -13.958 1.00 41.01 C ATOM 190 NZ LYS A 11 -10.560 -2.087 -14.777 1.00 44.31 N ATOM 0 H LYS A 11 -4.026 -0.566 -14.025 1.00 71.03 H new ATOM 0 HA LYS A 11 -4.850 -2.222 -16.066 1.00 62.34 H new ATOM 0 HB2 LYS A 11 -6.285 -2.761 -14.430 1.00 20.40 H new ATOM 0 HB3 LYS A 11 -5.762 -1.362 -13.514 1.00 20.40 H new ATOM 0 HG2 LYS A 11 -7.470 0.030 -14.643 1.00 13.01 H new ATOM 0 HG3 LYS A 11 -7.981 -1.351 -15.593 1.00 13.01 H new ATOM 0 HD2 LYS A 11 -7.916 -1.806 -12.653 1.00 4.02 H new ATOM 0 HD3 LYS A 11 -9.089 -0.621 -13.191 1.00 4.02 H new ATOM 0 HE2 LYS A 11 -8.861 -3.330 -14.536 1.00 41.01 H new ATOM 0 HE3 LYS A 11 -9.815 -3.116 -13.082 1.00 41.01 H new ATOM 0 HZ1 LYS A 11 -11.169 -2.881 -15.060 1.00 44.31 H new ATOM 0 HZ2 LYS A 11 -11.114 -1.408 -14.217 1.00 44.31 H new ATOM 0 HZ3 LYS A 11 -10.190 -1.615 -15.627 1.00 44.31 H new ATOM 204 N ARG A 12 -6.051 0.831 -16.360 1.00 33.34 N ATOM 205 CA ARG A 12 -6.712 1.748 -17.280 1.00 50.03 C ATOM 206 C ARG A 12 -5.741 2.237 -18.351 1.00 70.31 C ATOM 207 O ARG A 12 -6.155 2.724 -19.403 1.00 72.41 O ATOM 208 CB ARG A 12 -7.290 2.942 -16.518 1.00 22.44 C ATOM 209 CG ARG A 12 -6.341 3.518 -15.479 1.00 72.12 C ATOM 210 CD ARG A 12 -6.361 5.038 -15.489 1.00 50.45 C ATOM 211 NE ARG A 12 -7.716 5.569 -15.369 1.00 74.13 N ATOM 212 CZ ARG A 12 -8.037 6.831 -15.631 1.00 14.10 C ATOM 213 NH1 ARG A 12 -7.105 7.687 -16.026 1.00 15.41 N ATOM 214 NH2 ARG A 12 -9.293 7.239 -15.498 1.00 72.33 N ATOM 0 H ARG A 12 -5.708 1.267 -15.504 1.00 33.34 H new ATOM 0 HA ARG A 12 -7.525 1.210 -17.768 1.00 50.03 H new ATOM 0 HB2 ARG A 12 -7.554 3.724 -17.230 1.00 22.44 H new ATOM 0 HB3 ARG A 12 -8.213 2.636 -16.025 1.00 22.44 H new ATOM 0 HG2 ARG A 12 -6.620 3.156 -14.489 1.00 72.12 H new ATOM 0 HG3 ARG A 12 -5.328 3.165 -15.674 1.00 72.12 H new ATOM 0 HD2 ARG A 12 -5.751 5.414 -14.668 1.00 50.45 H new ATOM 0 HD3 ARG A 12 -5.910 5.400 -16.413 1.00 50.45 H new ATOM 0 HE ARG A 12 -8.457 4.936 -15.067 1.00 74.13 H new ATOM 0 HH11 ARG A 12 -6.139 7.377 -16.129 1.00 15.41 H new ATOM 0 HH12 ARG A 12 -7.354 8.656 -16.227 1.00 15.41 H new ATOM 0 HH21 ARG A 12 -10.013 6.583 -15.194 1.00 72.33 H new ATOM 0 HH22 ARG A 12 -9.538 8.208 -15.699 1.00 72.33 H new ATOM 228 N SER A 13 -4.448 2.104 -18.075 1.00 64.30 N ATOM 229 CA SER A 13 -3.418 2.536 -19.012 1.00 64.45 C ATOM 230 C SER A 13 -3.112 1.438 -20.028 1.00 15.42 C ATOM 231 O SER A 13 -2.536 1.697 -21.085 1.00 2.31 O ATOM 232 CB SER A 13 -2.142 2.919 -18.260 1.00 62.01 C ATOM 233 OG SER A 13 -1.896 4.312 -18.350 1.00 63.41 O ATOM 0 H SER A 13 -4.089 1.700 -17.210 1.00 64.30 H new ATOM 0 HA SER A 13 -3.792 3.409 -19.547 1.00 64.45 H new ATOM 0 HB2 SER A 13 -2.232 2.629 -17.213 1.00 62.01 H new ATOM 0 HB3 SER A 13 -1.295 2.370 -18.671 1.00 62.01 H new ATOM 0 HG SER A 13 -1.076 4.532 -17.860 1.00 63.41 H new ATOM 239 N LEU A 14 -3.503 0.212 -19.699 1.00 55.12 N ATOM 240 CA LEU A 14 -3.273 -0.927 -20.581 1.00 43.45 C ATOM 241 C LEU A 14 -4.532 -1.268 -21.371 1.00 53.32 C ATOM 242 O LEU A 14 -4.457 -1.736 -22.507 1.00 50.01 O ATOM 243 CB LEU A 14 -2.821 -2.142 -19.770 1.00 61.22 C ATOM 244 CG LEU A 14 -3.823 -2.675 -18.746 1.00 21.44 C ATOM 245 CD1 LEU A 14 -4.753 -3.693 -19.388 1.00 2.10 C ATOM 246 CD2 LEU A 14 -3.096 -3.290 -17.558 1.00 42.42 C ATOM 0 H LEU A 14 -3.981 -0.019 -18.828 1.00 55.12 H new ATOM 0 HA LEU A 14 -2.487 -0.656 -21.286 1.00 43.45 H new ATOM 0 HB2 LEU A 14 -2.578 -2.947 -20.464 1.00 61.22 H new ATOM 0 HB3 LEU A 14 -1.900 -1.883 -19.247 1.00 61.22 H new ATOM 0 HG LEU A 14 -4.424 -1.840 -18.387 1.00 21.44 H new ATOM 0 HD11 LEU A 14 -5.459 -4.061 -18.644 1.00 2.10 H new ATOM 0 HD12 LEU A 14 -5.300 -3.222 -20.205 1.00 2.10 H new ATOM 0 HD13 LEU A 14 -4.168 -4.527 -19.776 1.00 2.10 H new ATOM 0 HD21 LEU A 14 -3.825 -3.664 -16.839 1.00 42.42 H new ATOM 0 HD22 LEU A 14 -2.469 -4.113 -17.901 1.00 42.42 H new ATOM 0 HD23 LEU A 14 -2.472 -2.534 -17.082 1.00 42.42 H new ATOM 258 N SER A 15 -5.689 -1.028 -20.763 1.00 13.44 N ATOM 259 CA SER A 15 -6.966 -1.311 -21.408 1.00 42.21 C ATOM 260 C SER A 15 -6.849 -1.181 -22.924 1.00 24.42 C ATOM 261 O SER A 15 -7.100 -2.124 -23.674 1.00 73.33 O ATOM 262 CB SER A 15 -8.047 -0.362 -20.886 1.00 61.50 C ATOM 263 OG SER A 15 -7.505 0.575 -19.972 1.00 43.45 O ATOM 0 H SER A 15 -5.769 -0.638 -19.824 1.00 13.44 H new ATOM 0 HA SER A 15 -7.246 -2.337 -21.168 1.00 42.21 H new ATOM 0 HB2 SER A 15 -8.507 0.165 -21.722 1.00 61.50 H new ATOM 0 HB3 SER A 15 -8.835 -0.936 -20.399 1.00 61.50 H new ATOM 0 HG SER A 15 -8.172 1.266 -19.777 1.00 43.45 H new ATOM 269 N PRO A 16 -6.457 0.015 -23.386 1.00 40.30 N ATOM 270 CA PRO A 16 -6.297 0.298 -24.815 1.00 65.14 C ATOM 271 C PRO A 16 -5.105 -0.435 -25.421 1.00 63.52 C ATOM 272 O PRO A 16 -4.205 0.184 -25.989 1.00 41.33 O ATOM 273 CB PRO A 16 -6.069 1.811 -24.855 1.00 14.25 C ATOM 274 CG PRO A 16 -5.505 2.144 -23.517 1.00 10.24 C ATOM 275 CD PRO A 16 -6.140 1.185 -22.549 1.00 31.53 C ATOM 0 HA PRO A 16 -7.159 -0.032 -25.394 1.00 65.14 H new ATOM 0 HB2 PRO A 16 -5.381 2.087 -25.654 1.00 14.25 H new ATOM 0 HB3 PRO A 16 -7.000 2.347 -25.037 1.00 14.25 H new ATOM 0 HG2 PRO A 16 -4.420 2.040 -23.514 1.00 10.24 H new ATOM 0 HG3 PRO A 16 -5.727 3.176 -23.246 1.00 10.24 H new ATOM 0 HD2 PRO A 16 -5.461 0.926 -21.737 1.00 31.53 H new ATOM 0 HD3 PRO A 16 -7.036 1.608 -22.094 1.00 31.53 H new ATOM 283 N HIS A 17 -5.104 -1.759 -25.297 1.00 15.13 N ATOM 284 CA HIS A 17 -4.023 -2.577 -25.833 1.00 62.15 C ATOM 285 C HIS A 17 -4.569 -3.857 -26.458 1.00 64.53 C ATOM 286 O HIS A 17 -5.777 -4.002 -26.646 1.00 43.33 O ATOM 287 CB HIS A 17 -3.020 -2.921 -24.732 1.00 0.34 C ATOM 288 CG HIS A 17 -3.492 -4.001 -23.808 1.00 20.11 C ATOM 289 ND1 HIS A 17 -2.633 -4.832 -23.121 1.00 23.14 N ATOM 290 CD2 HIS A 17 -4.743 -4.383 -23.458 1.00 65.13 C ATOM 291 CE1 HIS A 17 -3.334 -5.680 -22.390 1.00 13.25 C ATOM 292 NE2 HIS A 17 -4.617 -5.428 -22.576 1.00 74.12 N ATOM 0 H HIS A 17 -5.841 -2.288 -24.830 1.00 15.13 H new ATOM 0 HA HIS A 17 -3.516 -2.002 -26.608 1.00 62.15 H new ATOM 0 HB2 HIS A 17 -2.081 -3.231 -25.191 1.00 0.34 H new ATOM 0 HB3 HIS A 17 -2.809 -2.023 -24.151 1.00 0.34 H new ATOM 0 HD1 HIS A 17 -1.615 -4.797 -23.170 1.00 23.14 H new ATOM 0 HD2 HIS A 17 -5.667 -3.947 -23.807 1.00 65.13 H new ATOM 0 HE1 HIS A 17 -2.927 -6.448 -21.749 1.00 13.25 H new ATOM 300 N ARG A 18 -3.671 -4.783 -26.778 1.00 63.45 N ATOM 301 CA ARG A 18 -4.062 -6.050 -27.384 1.00 34.51 C ATOM 302 C ARG A 18 -5.217 -6.687 -26.615 1.00 4.31 C ATOM 303 O ARG A 18 -5.044 -7.224 -25.521 1.00 34.23 O ATOM 304 CB ARG A 18 -2.872 -7.010 -27.424 1.00 60.44 C ATOM 305 CG ARG A 18 -2.020 -6.872 -28.675 1.00 41.44 C ATOM 306 CD ARG A 18 -0.728 -7.666 -28.560 1.00 50.54 C ATOM 307 NE ARG A 18 -0.756 -8.878 -29.374 1.00 55.01 N ATOM 308 CZ ARG A 18 -0.520 -8.892 -30.681 1.00 42.41 C ATOM 309 NH1 ARG A 18 -0.238 -7.764 -31.319 1.00 12.10 N ATOM 310 NH2 ARG A 18 -0.564 -10.035 -31.353 1.00 30.23 N ATOM 0 H ARG A 18 -2.667 -4.679 -26.628 1.00 63.45 H new ATOM 0 HA ARG A 18 -4.393 -5.849 -28.403 1.00 34.51 H new ATOM 0 HB2 ARG A 18 -2.247 -6.837 -26.548 1.00 60.44 H new ATOM 0 HB3 ARG A 18 -3.240 -8.034 -27.356 1.00 60.44 H new ATOM 0 HG2 ARG A 18 -2.585 -7.217 -29.541 1.00 41.44 H new ATOM 0 HG3 ARG A 18 -1.788 -5.820 -28.844 1.00 41.44 H new ATOM 0 HD2 ARG A 18 0.110 -7.041 -28.869 1.00 50.54 H new ATOM 0 HD3 ARG A 18 -0.559 -7.934 -27.517 1.00 50.54 H new ATOM 0 HE ARG A 18 -0.969 -9.763 -28.913 1.00 55.01 H new ATOM 0 HH11 ARG A 18 -0.202 -6.883 -30.806 1.00 12.10 H new ATOM 0 HH12 ARG A 18 -0.057 -7.777 -32.323 1.00 12.10 H new ATOM 0 HH21 ARG A 18 -0.779 -10.905 -30.866 1.00 30.23 H new ATOM 0 HH22 ARG A 18 -0.383 -10.044 -32.357 1.00 30.23 H new ATOM 324 N PRO A 19 -6.422 -6.625 -27.199 1.00 15.20 N ATOM 325 CA PRO A 19 -7.629 -7.190 -26.586 1.00 44.44 C ATOM 326 C PRO A 19 -7.609 -8.714 -26.565 1.00 64.23 C ATOM 327 O PRO A 19 -8.535 -9.350 -26.061 1.00 42.53 O ATOM 328 CB PRO A 19 -8.756 -6.682 -27.489 1.00 62.13 C ATOM 329 CG PRO A 19 -8.106 -6.441 -28.808 1.00 23.41 C ATOM 330 CD PRO A 19 -6.701 -5.999 -28.503 1.00 32.34 C ATOM 0 HA PRO A 19 -7.734 -6.893 -25.542 1.00 44.44 H new ATOM 0 HB2 PRO A 19 -9.558 -7.415 -27.571 1.00 62.13 H new ATOM 0 HB3 PRO A 19 -9.199 -5.768 -27.093 1.00 62.13 H new ATOM 0 HG2 PRO A 19 -8.107 -7.346 -29.415 1.00 23.41 H new ATOM 0 HG3 PRO A 19 -8.641 -5.678 -29.373 1.00 23.41 H new ATOM 0 HD2 PRO A 19 -6.000 -6.333 -29.268 1.00 32.34 H new ATOM 0 HD3 PRO A 19 -6.623 -4.913 -28.452 1.00 32.34 H new ATOM 338 N ARG A 20 -6.547 -9.295 -27.115 1.00 31.11 N ATOM 339 CA ARG A 20 -6.407 -10.746 -27.159 1.00 54.44 C ATOM 340 C ARG A 20 -6.360 -11.331 -25.751 1.00 4.41 C ATOM 341 O ARG A 20 -7.257 -12.069 -25.343 1.00 41.11 O ATOM 342 CB ARG A 20 -5.143 -11.134 -27.928 1.00 20.22 C ATOM 343 CG ARG A 20 -4.528 -12.445 -27.466 1.00 32.23 C ATOM 344 CD ARG A 20 -5.521 -13.593 -27.568 1.00 11.54 C ATOM 345 NE ARG A 20 -5.784 -14.206 -26.269 1.00 22.04 N ATOM 346 CZ ARG A 20 -6.546 -15.282 -26.104 1.00 44.35 C ATOM 347 NH1 ARG A 20 -7.116 -15.860 -27.152 1.00 55.02 N ATOM 348 NH2 ARG A 20 -6.737 -15.782 -24.890 1.00 53.53 N ATOM 0 H ARG A 20 -5.772 -8.783 -27.536 1.00 31.11 H new ATOM 0 HA ARG A 20 -7.277 -11.155 -27.674 1.00 54.44 H new ATOM 0 HB2 ARG A 20 -5.382 -11.208 -28.989 1.00 20.22 H new ATOM 0 HB3 ARG A 20 -4.405 -10.339 -27.822 1.00 20.22 H new ATOM 0 HG2 ARG A 20 -3.649 -12.668 -28.070 1.00 32.23 H new ATOM 0 HG3 ARG A 20 -4.189 -12.346 -26.435 1.00 32.23 H new ATOM 0 HD2 ARG A 20 -6.456 -13.227 -27.992 1.00 11.54 H new ATOM 0 HD3 ARG A 20 -5.134 -14.347 -28.253 1.00 11.54 H new ATOM 0 HE ARG A 20 -5.359 -13.785 -25.443 1.00 22.04 H new ATOM 0 HH11 ARG A 20 -6.970 -15.479 -28.087 1.00 55.02 H new ATOM 0 HH12 ARG A 20 -7.701 -16.686 -27.024 1.00 55.02 H new ATOM 0 HH21 ARG A 20 -6.299 -15.340 -24.082 1.00 53.53 H new ATOM 0 HH22 ARG A 20 -7.322 -16.608 -24.765 1.00 53.53 H new ATOM 362 N HIS A 21 -5.306 -10.996 -25.012 1.00 73.22 N ATOM 363 CA HIS A 21 -5.141 -11.488 -23.649 1.00 73.31 C ATOM 364 C HIS A 21 -5.814 -10.553 -22.649 1.00 30.23 C ATOM 365 O HIS A 21 -5.995 -10.903 -21.482 1.00 55.35 O ATOM 366 CB HIS A 21 -3.657 -11.632 -23.312 1.00 42.33 C ATOM 367 CG HIS A 21 -2.918 -10.329 -23.297 1.00 64.20 C ATOM 368 ND1 HIS A 21 -1.739 -10.141 -22.606 1.00 51.33 N ATOM 369 CD2 HIS A 21 -3.195 -9.147 -23.895 1.00 1.23 C ATOM 370 CE1 HIS A 21 -1.324 -8.898 -22.778 1.00 74.33 C ATOM 371 NE2 HIS A 21 -2.190 -8.274 -23.557 1.00 21.13 N ATOM 0 H HIS A 21 -4.554 -10.386 -25.334 1.00 73.22 H new ATOM 0 HA HIS A 21 -5.617 -12.466 -23.582 1.00 73.31 H new ATOM 0 HB2 HIS A 21 -3.559 -12.107 -22.336 1.00 42.33 H new ATOM 0 HB3 HIS A 21 -3.190 -12.297 -24.039 1.00 42.33 H new ATOM 0 HD1 HIS A 21 -1.262 -10.850 -22.049 1.00 51.33 H new ATOM 0 HD2 HIS A 21 -4.048 -8.930 -24.521 1.00 1.23 H new ATOM 0 HE1 HIS A 21 -0.430 -8.466 -22.354 1.00 74.33 H new ATOM 379 N SER A 22 -6.181 -9.363 -23.113 1.00 0.11 N ATOM 380 CA SER A 22 -6.829 -8.376 -22.258 1.00 13.33 C ATOM 381 C SER A 22 -7.999 -8.997 -21.501 1.00 30.24 C ATOM 382 O SER A 22 -8.389 -8.517 -20.436 1.00 54.25 O ATOM 383 CB SER A 22 -7.319 -7.190 -23.092 1.00 31.42 C ATOM 384 OG SER A 22 -7.314 -5.995 -22.331 1.00 40.32 O ATOM 0 H SER A 22 -6.041 -9.059 -24.076 1.00 0.11 H new ATOM 0 HA SER A 22 -6.096 -8.023 -21.533 1.00 13.33 H new ATOM 0 HB2 SER A 22 -6.682 -7.070 -23.968 1.00 31.42 H new ATOM 0 HB3 SER A 22 -8.327 -7.389 -23.456 1.00 31.42 H new ATOM 0 HG SER A 22 -6.393 -5.768 -22.084 1.00 40.32 H new ATOM 390 N ARG A 23 -8.554 -10.069 -22.058 1.00 1.42 N ATOM 391 CA ARG A 23 -9.680 -10.756 -21.437 1.00 63.11 C ATOM 392 C ARG A 23 -9.238 -11.494 -20.176 1.00 52.34 C ATOM 393 O ARG A 23 -10.025 -11.684 -19.248 1.00 3.55 O ATOM 394 CB ARG A 23 -10.310 -11.742 -22.423 1.00 45.42 C ATOM 395 CG ARG A 23 -11.437 -11.142 -23.248 1.00 2.35 C ATOM 396 CD ARG A 23 -11.907 -12.101 -24.329 1.00 73.25 C ATOM 397 NE ARG A 23 -12.864 -11.475 -25.238 1.00 40.01 N ATOM 398 CZ ARG A 23 -13.669 -12.159 -26.043 1.00 62.14 C ATOM 399 NH1 ARG A 23 -13.633 -13.484 -26.052 1.00 62.55 N ATOM 400 NH2 ARG A 23 -14.513 -11.517 -26.842 1.00 25.53 N ATOM 0 H ARG A 23 -8.242 -10.480 -22.938 1.00 1.42 H new ATOM 0 HA ARG A 23 -10.421 -10.007 -21.158 1.00 63.11 H new ATOM 0 HB2 ARG A 23 -9.537 -12.114 -23.096 1.00 45.42 H new ATOM 0 HB3 ARG A 23 -10.692 -12.601 -21.871 1.00 45.42 H new ATOM 0 HG2 ARG A 23 -12.273 -10.890 -22.595 1.00 2.35 H new ATOM 0 HG3 ARG A 23 -11.099 -10.213 -23.706 1.00 2.35 H new ATOM 0 HD2 ARG A 23 -11.047 -12.457 -24.897 1.00 73.25 H new ATOM 0 HD3 ARG A 23 -12.366 -12.974 -23.865 1.00 73.25 H new ATOM 0 HE ARG A 23 -12.917 -10.457 -25.255 1.00 40.01 H new ATOM 0 HH11 ARG A 23 -12.986 -13.981 -25.440 1.00 62.55 H new ATOM 0 HH12 ARG A 23 -14.252 -14.007 -26.671 1.00 62.55 H new ATOM 0 HH21 ARG A 23 -14.544 -10.497 -26.838 1.00 25.53 H new ATOM 0 HH22 ARG A 23 -15.131 -12.043 -27.460 1.00 25.53 H new ATOM 414 N LEU A 24 -7.976 -11.908 -20.151 1.00 13.31 N ATOM 415 CA LEU A 24 -7.429 -12.625 -19.004 1.00 74.34 C ATOM 416 C LEU A 24 -6.648 -11.683 -18.095 1.00 23.03 C ATOM 417 O LEU A 24 -6.328 -12.027 -16.957 1.00 64.55 O ATOM 418 CB LEU A 24 -6.525 -13.765 -19.475 1.00 64.15 C ATOM 419 CG LEU A 24 -6.829 -14.335 -20.862 1.00 2.54 C ATOM 420 CD1 LEU A 24 -5.640 -15.124 -21.387 1.00 42.43 C ATOM 421 CD2 LEU A 24 -8.074 -15.208 -20.818 1.00 21.43 C ATOM 0 H LEU A 24 -7.312 -11.760 -20.911 1.00 13.31 H new ATOM 0 HA LEU A 24 -8.261 -13.041 -18.436 1.00 74.34 H new ATOM 0 HB2 LEU A 24 -5.494 -13.411 -19.468 1.00 64.15 H new ATOM 0 HB3 LEU A 24 -6.589 -14.576 -18.749 1.00 64.15 H new ATOM 0 HG LEU A 24 -7.016 -13.504 -21.543 1.00 2.54 H new ATOM 0 HD11 LEU A 24 -5.875 -15.522 -22.374 1.00 42.43 H new ATOM 0 HD12 LEU A 24 -4.771 -14.470 -21.457 1.00 42.43 H new ATOM 0 HD13 LEU A 24 -5.421 -15.947 -20.707 1.00 42.43 H new ATOM 0 HD21 LEU A 24 -8.275 -15.605 -21.813 1.00 21.43 H new ATOM 0 HD22 LEU A 24 -7.916 -16.033 -20.123 1.00 21.43 H new ATOM 0 HD23 LEU A 24 -8.924 -14.612 -20.486 1.00 21.43 H new ATOM 433 N GLN A 25 -6.346 -10.493 -18.603 1.00 41.33 N ATOM 434 CA GLN A 25 -5.603 -9.500 -17.835 1.00 71.53 C ATOM 435 C GLN A 25 -6.549 -8.615 -17.031 1.00 40.32 C ATOM 436 O GLN A 25 -6.255 -8.248 -15.893 1.00 61.42 O ATOM 437 CB GLN A 25 -4.748 -8.640 -18.767 1.00 5.24 C ATOM 438 CG GLN A 25 -5.030 -7.151 -18.649 1.00 4.32 C ATOM 439 CD GLN A 25 -4.562 -6.571 -17.329 1.00 4.32 C ATOM 440 OE1 GLN A 25 -3.441 -6.827 -16.887 1.00 72.50 O ATOM 441 NE2 GLN A 25 -5.419 -5.783 -16.691 1.00 12.13 N ATOM 0 H GLN A 25 -6.604 -10.193 -19.543 1.00 41.33 H new ATOM 0 HA GLN A 25 -4.951 -10.028 -17.140 1.00 71.53 H new ATOM 0 HB2 GLN A 25 -3.695 -8.820 -18.550 1.00 5.24 H new ATOM 0 HB3 GLN A 25 -4.920 -8.954 -19.797 1.00 5.24 H new ATOM 0 HG2 GLN A 25 -4.537 -6.626 -19.467 1.00 4.32 H new ATOM 0 HG3 GLN A 25 -6.101 -6.978 -18.758 1.00 4.32 H new ATOM 0 HE21 GLN A 25 -6.338 -5.597 -17.093 1.00 12.13 H new ATOM 0 HE22 GLN A 25 -5.159 -5.363 -15.799 1.00 12.13 H new ATOM 450 N ARG A 26 -7.685 -8.274 -17.630 1.00 53.13 N ATOM 451 CA ARG A 26 -8.674 -7.430 -16.970 1.00 43.42 C ATOM 452 C ARG A 26 -9.021 -7.977 -15.589 1.00 73.52 C ATOM 453 O ARG A 26 -9.016 -9.189 -15.372 1.00 62.31 O ATOM 454 CB ARG A 26 -9.939 -7.327 -17.823 1.00 73.03 C ATOM 455 CG ARG A 26 -10.325 -5.899 -18.171 1.00 15.42 C ATOM 456 CD ARG A 26 -10.975 -5.194 -16.990 1.00 74.32 C ATOM 457 NE ARG A 26 -12.432 -5.186 -17.092 1.00 32.31 N ATOM 458 CZ ARG A 26 -13.110 -4.354 -17.875 1.00 3.14 C ATOM 459 NH1 ARG A 26 -12.465 -3.467 -18.620 1.00 71.12 N ATOM 460 NH2 ARG A 26 -14.435 -4.408 -17.913 1.00 10.11 N ATOM 0 H ARG A 26 -7.944 -8.569 -18.571 1.00 53.13 H new ATOM 0 HA ARG A 26 -8.244 -6.436 -16.850 1.00 43.42 H new ATOM 0 HB2 ARG A 26 -9.792 -7.889 -18.745 1.00 73.03 H new ATOM 0 HB3 ARG A 26 -10.765 -7.798 -17.291 1.00 73.03 H new ATOM 0 HG2 ARG A 26 -9.438 -5.347 -18.483 1.00 15.42 H new ATOM 0 HG3 ARG A 26 -11.012 -5.903 -19.017 1.00 15.42 H new ATOM 0 HD2 ARG A 26 -10.679 -5.689 -16.065 1.00 74.32 H new ATOM 0 HD3 ARG A 26 -10.610 -4.169 -16.934 1.00 74.32 H new ATOM 0 HE ARG A 26 -12.958 -5.856 -16.531 1.00 32.31 H new ATOM 0 HH11 ARG A 26 -11.446 -3.422 -18.593 1.00 71.12 H new ATOM 0 HH12 ARG A 26 -12.987 -2.829 -19.220 1.00 71.12 H new ATOM 0 HH21 ARG A 26 -14.934 -5.089 -17.341 1.00 10.11 H new ATOM 0 HH22 ARG A 26 -14.954 -3.769 -18.515 1.00 10.11 H new TER 474 ARG A 26