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= -1.66 K(o=-2.8,f=-6.1!) USER MOD Set 1.2: A 21 HIS : no HE2:sc= -2.44 X(o=-2.8,f=-3.2) USER MOD Set 1.3: A 22 SER OG : rot 62:sc= 1.34 USER MOD Single : A 1 TYR N :NH3+ 151:sc= 0.0479 (180deg=0.00488) 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= -0.943 K(o=-0.94,f=-2.1) USER MOD Single : A 6 HIS : no HD1:sc= -0.169 X(o=-0.17,f=-0.045) USER MOD Single : A 10 THR OG1 : rot -43:sc=0.000197 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= -1.44 USER MOD Single : A 25 GLN : amide:sc= -7! C(o=-7!,f=-6.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 3.605 -0.583 -0.404 1.00 62.35 N ATOM 2 CA TYR A 1 3.119 -0.735 -1.771 1.00 12.33 C ATOM 3 C TYR A 1 2.849 0.625 -2.407 1.00 4.50 C ATOM 4 O TYR A 1 1.719 1.114 -2.401 1.00 21.33 O ATOM 5 CB TYR A 1 1.844 -1.581 -1.790 1.00 5.42 C ATOM 6 CG TYR A 1 2.080 -3.037 -1.460 1.00 34.31 C ATOM 7 CD1 TYR A 1 1.568 -3.597 -0.295 1.00 65.24 C ATOM 8 CD2 TYR A 1 2.813 -3.853 -2.312 1.00 25.42 C ATOM 9 CE1 TYR A 1 1.781 -4.928 0.011 1.00 43.54 C ATOM 10 CE2 TYR A 1 3.030 -5.185 -2.015 1.00 10.14 C ATOM 11 CZ TYR A 1 2.512 -5.717 -0.852 1.00 61.33 C ATOM 12 OH TYR A 1 2.727 -7.043 -0.552 1.00 12.11 O ATOM 0 H1 TYR A 1 3.327 -1.413 0.158 1.00 62.35 H new ATOM 0 H2 TYR A 1 4.642 -0.501 -0.411 1.00 62.35 H new ATOM 0 H3 TYR A 1 3.193 0.274 0.018 1.00 62.35 H new ATOM 0 HA TYR A 1 3.892 -1.240 -2.350 1.00 12.33 H new ATOM 0 HB2 TYR A 1 1.132 -1.166 -1.077 1.00 5.42 H new ATOM 0 HB3 TYR A 1 1.385 -1.510 -2.776 1.00 5.42 H new ATOM 0 HD1 TYR A 1 0.994 -2.982 0.382 1.00 65.24 H new ATOM 0 HD2 TYR A 1 3.221 -3.439 -3.223 1.00 25.42 H new ATOM 0 HE1 TYR A 1 1.377 -5.348 0.921 1.00 43.54 H new ATOM 0 HE2 TYR A 1 3.602 -5.806 -2.689 1.00 10.14 H new ATOM 0 HH TYR A 1 3.259 -7.457 -1.263 1.00 12.11 H new ATOM 22 N TYR A 2 3.896 1.232 -2.956 1.00 71.22 N ATOM 23 CA TYR A 2 3.774 2.537 -3.596 1.00 25.53 C ATOM 24 C TYR A 2 3.692 2.394 -5.112 1.00 54.24 C ATOM 25 O TYR A 2 2.955 3.124 -5.777 1.00 33.51 O ATOM 26 CB TYR A 2 4.962 3.425 -3.220 1.00 32.43 C ATOM 27 CG TYR A 2 6.125 2.662 -2.627 1.00 32.42 C ATOM 28 CD1 TYR A 2 6.360 2.669 -1.257 1.00 41.53 C ATOM 29 CD2 TYR A 2 6.989 1.934 -3.436 1.00 33.14 C ATOM 30 CE1 TYR A 2 7.422 1.974 -0.711 1.00 52.50 C ATOM 31 CE2 TYR A 2 8.052 1.235 -2.898 1.00 31.10 C ATOM 32 CZ TYR A 2 8.264 1.258 -1.535 1.00 45.44 C ATOM 33 OH TYR A 2 9.323 0.564 -0.996 1.00 44.51 O ATOM 0 H TYR A 2 4.838 0.841 -2.971 1.00 71.22 H new ATOM 0 HA TYR A 2 2.854 3.003 -3.243 1.00 25.53 H new ATOM 0 HB2 TYR A 2 5.303 3.957 -4.108 1.00 32.43 H new ATOM 0 HB3 TYR A 2 4.630 4.178 -2.505 1.00 32.43 H new ATOM 0 HD1 TYR A 2 5.701 3.227 -0.608 1.00 41.53 H new ATOM 0 HD2 TYR A 2 6.827 1.914 -4.504 1.00 33.14 H new ATOM 0 HE1 TYR A 2 7.592 1.992 0.355 1.00 52.50 H new ATOM 0 HE2 TYR A 2 8.714 0.673 -3.541 1.00 31.10 H new ATOM 0 HH TYR A 2 9.817 0.112 -1.712 1.00 44.51 H new ATOM 43 N HIS A 3 4.453 1.449 -5.654 1.00 21.30 N ATOM 44 CA HIS A 3 4.466 1.208 -7.093 1.00 0.34 C ATOM 45 C HIS A 3 3.047 1.048 -7.629 1.00 71.23 C ATOM 46 O HIS A 3 2.793 1.260 -8.815 1.00 40.32 O ATOM 47 CB HIS A 3 5.290 -0.039 -7.415 1.00 51.42 C ATOM 48 CG HIS A 3 4.556 -1.321 -7.172 1.00 34.12 C ATOM 49 ND1 HIS A 3 4.492 -2.339 -8.099 1.00 73.44 N ATOM 50 CD2 HIS A 3 3.853 -1.749 -6.097 1.00 12.31 C ATOM 51 CE1 HIS A 3 3.780 -3.337 -7.606 1.00 72.13 C ATOM 52 NE2 HIS A 3 3.381 -3.004 -6.392 1.00 52.01 N ATOM 0 H HIS A 3 5.069 0.837 -5.119 1.00 21.30 H new ATOM 0 HA HIS A 3 4.923 2.071 -7.578 1.00 0.34 H new ATOM 0 HB2 HIS A 3 5.600 0.000 -8.459 1.00 51.42 H new ATOM 0 HB3 HIS A 3 6.198 -0.030 -6.812 1.00 51.42 H new ATOM 0 HD2 HIS A 3 3.693 -1.204 -5.178 1.00 12.31 H new ATOM 0 HE1 HIS A 3 3.562 -4.267 -8.110 1.00 72.13 H new ATOM 0 HE2 HIS A 3 2.814 -3.585 -5.774 1.00 52.01 H new ATOM 60 N PHE A 4 2.126 0.671 -6.749 1.00 34.31 N ATOM 61 CA PHE A 4 0.732 0.480 -7.135 1.00 23.23 C ATOM 62 C PHE A 4 0.147 1.765 -7.713 1.00 62.11 C ATOM 63 O PHE A 4 -0.900 1.746 -8.360 1.00 43.24 O ATOM 64 CB PHE A 4 -0.095 0.026 -5.930 1.00 50.41 C ATOM 65 CG PHE A 4 -1.278 -0.822 -6.300 1.00 41.14 C ATOM 66 CD1 PHE A 4 -2.557 -0.288 -6.302 1.00 24.34 C ATOM 67 CD2 PHE A 4 -1.111 -2.153 -6.647 1.00 31.13 C ATOM 68 CE1 PHE A 4 -3.647 -1.066 -6.642 1.00 73.12 C ATOM 69 CE2 PHE A 4 -2.198 -2.936 -6.989 1.00 1.54 C ATOM 70 CZ PHE A 4 -3.468 -2.392 -6.985 1.00 44.22 C ATOM 0 H PHE A 4 2.319 0.492 -5.764 1.00 34.31 H new ATOM 0 HA PHE A 4 0.696 -0.292 -7.903 1.00 23.23 H new ATOM 0 HB2 PHE A 4 0.546 -0.535 -5.250 1.00 50.41 H new ATOM 0 HB3 PHE A 4 -0.443 0.904 -5.387 1.00 50.41 H new ATOM 0 HD1 PHE A 4 -2.703 0.748 -6.035 1.00 24.34 H new ATOM 0 HD2 PHE A 4 -0.121 -2.584 -6.650 1.00 31.13 H new ATOM 0 HE1 PHE A 4 -4.638 -0.638 -6.640 1.00 73.12 H new ATOM 0 HE2 PHE A 4 -2.054 -3.972 -7.259 1.00 1.54 H new ATOM 0 HZ PHE A 4 -4.319 -3.002 -7.249 1.00 44.22 H new ATOM 80 N TRP A 5 0.830 2.878 -7.474 1.00 43.43 N ATOM 81 CA TRP A 5 0.379 4.173 -7.971 1.00 15.33 C ATOM 82 C TRP A 5 0.443 4.226 -9.493 1.00 64.51 C ATOM 83 O TRP A 5 -0.405 4.842 -10.140 1.00 24.44 O ATOM 84 CB TRP A 5 1.228 5.296 -7.373 1.00 12.31 C ATOM 85 CG TRP A 5 2.588 5.407 -7.993 1.00 53.12 C ATOM 86 CD1 TRP A 5 3.463 4.387 -8.236 1.00 42.52 C ATOM 87 CD2 TRP A 5 3.228 6.605 -8.447 1.00 35.20 C ATOM 88 NE1 TRP A 5 4.609 4.879 -8.814 1.00 11.33 N ATOM 89 CE2 TRP A 5 4.489 6.237 -8.955 1.00 31.55 C ATOM 90 CE3 TRP A 5 2.857 7.952 -8.476 1.00 21.10 C ATOM 91 CZ2 TRP A 5 5.379 7.168 -9.482 1.00 63.35 C ATOM 92 CZ3 TRP A 5 3.742 8.875 -9.000 1.00 20.10 C ATOM 93 CH2 TRP A 5 4.991 8.480 -9.498 1.00 73.32 C ATOM 0 H TRP A 5 1.698 2.910 -6.939 1.00 43.43 H new ATOM 0 HA TRP A 5 -0.658 4.309 -7.666 1.00 15.33 H new ATOM 0 HB2 TRP A 5 0.703 6.243 -7.495 1.00 12.31 H new ATOM 0 HB3 TRP A 5 1.338 5.128 -6.302 1.00 12.31 H new ATOM 0 HD1 TRP A 5 3.281 3.347 -8.008 1.00 42.52 H new ATOM 0 HE1 TRP A 5 5.418 4.323 -9.093 1.00 11.33 H new ATOM 0 HE3 TRP A 5 1.896 8.266 -8.096 1.00 21.10 H new ATOM 0 HZ2 TRP A 5 6.342 6.865 -9.865 1.00 63.35 H new ATOM 0 HZ3 TRP A 5 3.466 9.919 -9.026 1.00 20.10 H new ATOM 0 HH2 TRP A 5 5.660 9.225 -9.902 1.00 73.32 H new ATOM 104 N HIS A 6 1.454 3.575 -10.061 1.00 3.32 N ATOM 105 CA HIS A 6 1.628 3.547 -11.509 1.00 5.53 C ATOM 106 C HIS A 6 1.374 2.148 -12.060 1.00 32.32 C ATOM 107 O HIS A 6 0.785 1.989 -13.129 1.00 70.12 O ATOM 108 CB HIS A 6 3.038 4.007 -11.883 1.00 30.11 C ATOM 109 CG HIS A 6 3.130 5.471 -12.185 1.00 24.03 C ATOM 110 ND1 HIS A 6 4.242 6.053 -12.757 1.00 71.30 N ATOM 111 CD2 HIS A 6 2.241 6.473 -11.992 1.00 35.51 C ATOM 112 CE1 HIS A 6 4.032 7.349 -12.902 1.00 4.04 C ATOM 113 NE2 HIS A 6 2.825 7.629 -12.445 1.00 50.44 N ATOM 0 H HIS A 6 2.164 3.060 -9.541 1.00 3.32 H new ATOM 0 HA HIS A 6 0.902 4.229 -11.951 1.00 5.53 H new ATOM 0 HB2 HIS A 6 3.718 3.770 -11.065 1.00 30.11 H new ATOM 0 HB3 HIS A 6 3.377 3.443 -12.752 1.00 30.11 H new ATOM 0 HD2 HIS A 6 1.255 6.380 -11.561 1.00 35.51 H new ATOM 0 HE1 HIS A 6 4.729 8.059 -13.323 1.00 4.04 H new ATOM 0 HE2 HIS A 6 2.396 8.554 -12.431 1.00 50.44 H new ATOM 121 N ARG A 7 1.822 1.136 -11.323 1.00 11.40 N ATOM 122 CA ARG A 7 1.644 -0.249 -11.739 1.00 62.51 C ATOM 123 C ARG A 7 0.183 -0.672 -11.613 1.00 43.24 C ATOM 124 O ARG A 7 -0.480 -0.953 -12.610 1.00 72.25 O ATOM 125 CB ARG A 7 2.527 -1.174 -10.899 1.00 45.21 C ATOM 126 CG ARG A 7 3.994 -0.774 -10.891 1.00 52.44 C ATOM 127 CD ARG A 7 4.871 -1.861 -11.491 1.00 23.31 C ATOM 128 NE ARG A 7 6.292 -1.550 -11.364 1.00 44.33 N ATOM 129 CZ ARG A 7 6.911 -0.629 -12.096 1.00 30.43 C ATOM 130 NH1 ARG A 7 6.237 0.066 -13.001 1.00 15.44 N ATOM 131 NH2 ARG A 7 8.207 -0.403 -11.922 1.00 71.12 N ATOM 0 H ARG A 7 2.311 1.250 -10.435 1.00 11.40 H new ATOM 0 HA ARG A 7 1.938 -0.328 -12.786 1.00 62.51 H new ATOM 0 HB2 ARG A 7 2.156 -1.184 -9.874 1.00 45.21 H new ATOM 0 HB3 ARG A 7 2.439 -2.191 -11.280 1.00 45.21 H new ATOM 0 HG2 ARG A 7 4.123 0.151 -11.453 1.00 52.44 H new ATOM 0 HG3 ARG A 7 4.312 -0.572 -9.868 1.00 52.44 H new ATOM 0 HD2 ARG A 7 4.662 -2.810 -10.996 1.00 23.31 H new ATOM 0 HD3 ARG A 7 4.621 -1.989 -12.544 1.00 23.31 H new ATOM 0 HE ARG A 7 6.839 -2.068 -10.676 1.00 44.33 H new ATOM 0 HH11 ARG A 7 5.241 -0.105 -13.137 1.00 15.44 H new ATOM 0 HH12 ARG A 7 6.715 0.772 -13.561 1.00 15.44 H new ATOM 0 HH21 ARG A 7 8.729 -0.936 -11.226 1.00 71.12 H new ATOM 0 HH22 ARG A 7 8.681 0.304 -12.484 1.00 71.12 H new ATOM 145 N GLY A 8 -0.311 -0.714 -10.380 1.00 33.31 N ATOM 146 CA GLY A 8 -1.690 -1.104 -10.146 1.00 44.23 C ATOM 147 C GLY A 8 -2.675 -0.225 -10.891 1.00 3.31 C ATOM 148 O GLY A 8 -3.824 -0.611 -11.106 1.00 23.12 O ATOM 0 H GLY A 8 0.218 -0.485 -9.539 1.00 33.31 H new ATOM 0 HA2 GLY A 8 -1.828 -2.141 -10.453 1.00 44.23 H new ATOM 0 HA3 GLY A 8 -1.901 -1.057 -9.078 1.00 44.23 H new ATOM 152 N VAL A 9 -2.226 0.963 -11.285 1.00 25.22 N ATOM 153 CA VAL A 9 -3.076 1.900 -12.009 1.00 62.12 C ATOM 154 C VAL A 9 -2.945 1.709 -13.516 1.00 73.40 C ATOM 155 O VAL A 9 -3.752 2.224 -14.291 1.00 63.33 O ATOM 156 CB VAL A 9 -2.731 3.359 -11.656 1.00 62.13 C ATOM 157 CG1 VAL A 9 -3.677 4.317 -12.363 1.00 14.44 C ATOM 158 CG2 VAL A 9 -2.774 3.567 -10.150 1.00 35.21 C ATOM 0 H VAL A 9 -1.278 1.299 -11.115 1.00 25.22 H new ATOM 0 HA VAL A 9 -4.103 1.694 -11.707 1.00 62.12 H new ATOM 0 HB VAL A 9 -1.718 3.568 -11.999 1.00 62.13 H new ATOM 0 HG11 VAL A 9 -3.418 5.343 -12.102 1.00 14.44 H new ATOM 0 HG12 VAL A 9 -3.590 4.184 -13.441 1.00 14.44 H new ATOM 0 HG13 VAL A 9 -4.702 4.111 -12.053 1.00 14.44 H new ATOM 0 HG21 VAL A 9 -2.528 4.603 -9.919 1.00 35.21 H new ATOM 0 HG22 VAL A 9 -3.774 3.340 -9.780 1.00 35.21 H new ATOM 0 HG23 VAL A 9 -2.051 2.907 -9.671 1.00 35.21 H new ATOM 168 N THR A 10 -1.924 0.963 -13.926 1.00 44.33 N ATOM 169 CA THR A 10 -1.686 0.704 -15.341 1.00 32.34 C ATOM 170 C THR A 10 -2.881 0.005 -15.980 1.00 11.45 C ATOM 171 O THR A 10 -2.990 -0.066 -17.204 1.00 32.02 O ATOM 172 CB THR A 10 -0.429 -0.161 -15.550 1.00 4.23 C ATOM 173 OG1 THR A 10 0.101 0.054 -16.863 1.00 0.44 O ATOM 174 CG2 THR A 10 -0.749 -1.636 -15.362 1.00 61.11 C ATOM 0 H THR A 10 -1.248 0.527 -13.298 1.00 44.33 H new ATOM 0 HA THR A 10 -1.536 1.672 -15.819 1.00 32.34 H new ATOM 0 HB THR A 10 0.313 0.131 -14.807 1.00 4.23 H new ATOM 0 HG1 THR A 10 -0.632 0.072 -17.513 1.00 0.44 H new ATOM 0 HG21 THR A 10 0.154 -2.227 -15.515 1.00 61.11 H new ATOM 0 HG22 THR A 10 -1.124 -1.801 -14.352 1.00 61.11 H new ATOM 0 HG23 THR A 10 -1.507 -1.939 -16.084 1.00 61.11 H new ATOM 182 N LYS A 11 -3.777 -0.508 -15.143 1.00 63.54 N ATOM 183 CA LYS A 11 -4.966 -1.200 -15.626 1.00 32.11 C ATOM 184 C LYS A 11 -5.709 -0.353 -16.654 1.00 43.22 C ATOM 185 O LYS A 11 -6.182 -0.865 -17.669 1.00 2.30 O ATOM 186 CB LYS A 11 -5.896 -1.534 -14.457 1.00 73.24 C ATOM 187 CG LYS A 11 -7.268 -0.891 -14.569 1.00 20.41 C ATOM 188 CD LYS A 11 -8.164 -1.284 -13.406 1.00 60.23 C ATOM 189 CE LYS A 11 -9.134 -2.388 -13.798 1.00 62.43 C ATOM 190 NZ LYS A 11 -10.143 -2.644 -12.734 1.00 11.14 N ATOM 0 H LYS A 11 -3.702 -0.457 -14.127 1.00 63.54 H new ATOM 0 HA LYS A 11 -4.648 -2.125 -16.106 1.00 32.11 H new ATOM 0 HB2 LYS A 11 -6.015 -2.616 -14.396 1.00 73.24 H new ATOM 0 HB3 LYS A 11 -5.428 -1.211 -13.527 1.00 73.24 H new ATOM 0 HG2 LYS A 11 -7.162 0.193 -14.597 1.00 20.41 H new ATOM 0 HG3 LYS A 11 -7.736 -1.190 -15.507 1.00 20.41 H new ATOM 0 HD2 LYS A 11 -7.550 -1.618 -12.569 1.00 60.23 H new ATOM 0 HD3 LYS A 11 -8.722 -0.412 -13.064 1.00 60.23 H new ATOM 0 HE2 LYS A 11 -9.643 -2.113 -14.722 1.00 62.43 H new ATOM 0 HE3 LYS A 11 -8.579 -3.304 -14.000 1.00 62.43 H new ATOM 0 HZ1 LYS A 11 -10.785 -3.403 -13.040 1.00 11.14 H new ATOM 0 HZ2 LYS A 11 -9.660 -2.931 -11.859 1.00 11.14 H new ATOM 0 HZ3 LYS A 11 -10.690 -1.777 -12.559 1.00 11.14 H new ATOM 204 N ARG A 12 -5.806 0.945 -16.386 1.00 3.23 N ATOM 205 CA ARG A 12 -6.490 1.863 -17.288 1.00 53.02 C ATOM 206 C ARG A 12 -5.560 2.319 -18.408 1.00 70.15 C ATOM 207 O ARG A 12 -6.012 2.808 -19.444 1.00 20.21 O ATOM 208 CB ARG A 12 -7.010 3.077 -16.517 1.00 14.42 C ATOM 209 CG ARG A 12 -6.004 3.651 -15.533 1.00 63.01 C ATOM 210 CD ARG A 12 -5.984 5.171 -15.579 1.00 22.20 C ATOM 211 NE ARG A 12 -7.319 5.741 -15.417 1.00 63.25 N ATOM 212 CZ ARG A 12 -7.612 7.011 -15.674 1.00 64.34 C ATOM 213 NH1 ARG A 12 -6.669 7.838 -16.103 1.00 44.41 N ATOM 214 NH2 ARG A 12 -8.850 7.455 -15.503 1.00 71.01 N ATOM 0 H ARG A 12 -5.419 1.385 -15.551 1.00 3.23 H new ATOM 0 HA ARG A 12 -7.334 1.335 -17.732 1.00 53.02 H new ATOM 0 HB2 ARG A 12 -7.294 3.853 -17.227 1.00 14.42 H new ATOM 0 HB3 ARG A 12 -7.913 2.794 -15.976 1.00 14.42 H new ATOM 0 HG2 ARG A 12 -6.251 3.320 -14.524 1.00 63.01 H new ATOM 0 HG3 ARG A 12 -5.010 3.266 -15.761 1.00 63.01 H new ATOM 0 HD2 ARG A 12 -5.331 5.549 -14.793 1.00 22.20 H new ATOM 0 HD3 ARG A 12 -5.562 5.499 -16.529 1.00 22.20 H new ATOM 0 HE ARG A 12 -8.067 5.131 -15.089 1.00 63.25 H new ATOM 0 HH11 ARG A 12 -5.716 7.500 -16.236 1.00 44.41 H new ATOM 0 HH12 ARG A 12 -6.896 8.813 -16.300 1.00 44.41 H new ATOM 0 HH21 ARG A 12 -9.578 6.821 -15.174 1.00 71.01 H new ATOM 0 HH22 ARG A 12 -9.074 8.430 -15.701 1.00 71.01 H new ATOM 228 N SER A 13 -4.259 2.156 -18.193 1.00 65.22 N ATOM 229 CA SER A 13 -3.264 2.554 -19.183 1.00 12.54 C ATOM 230 C SER A 13 -3.026 1.438 -20.194 1.00 74.53 C ATOM 231 O SER A 13 -2.496 1.671 -21.281 1.00 63.11 O ATOM 232 CB SER A 13 -1.949 2.923 -18.494 1.00 44.44 C ATOM 233 OG SER A 13 -1.685 4.311 -18.608 1.00 53.11 O ATOM 0 H SER A 13 -3.869 1.751 -17.342 1.00 65.22 H new ATOM 0 HA SER A 13 -3.645 3.426 -19.715 1.00 12.54 H new ATOM 0 HB2 SER A 13 -1.996 2.644 -17.441 1.00 44.44 H new ATOM 0 HB3 SER A 13 -1.131 2.356 -18.938 1.00 44.44 H new ATOM 0 HG SER A 13 -0.840 4.521 -18.158 1.00 53.11 H new ATOM 239 N LEU A 14 -3.423 0.223 -19.829 1.00 45.33 N ATOM 240 CA LEU A 14 -3.253 -0.932 -20.704 1.00 13.10 C ATOM 241 C LEU A 14 -4.556 -1.265 -21.425 1.00 2.34 C ATOM 242 O LEU A 14 -4.544 -1.783 -22.541 1.00 52.11 O ATOM 243 CB LEU A 14 -2.780 -2.142 -19.897 1.00 61.32 C ATOM 244 CG LEU A 14 -3.748 -2.660 -18.833 1.00 72.01 C ATOM 245 CD1 LEU A 14 -4.692 -3.694 -19.428 1.00 2.12 C ATOM 246 CD2 LEU A 14 -2.983 -3.248 -17.657 1.00 20.05 C ATOM 0 H LEU A 14 -3.864 0.013 -18.934 1.00 45.33 H new ATOM 0 HA LEU A 14 -2.499 -0.684 -21.451 1.00 13.10 H new ATOM 0 HB2 LEU A 14 -2.566 -2.955 -20.591 1.00 61.32 H new ATOM 0 HB3 LEU A 14 -1.840 -1.883 -19.409 1.00 61.32 H new ATOM 0 HG LEU A 14 -4.342 -1.821 -18.471 1.00 72.01 H new ATOM 0 HD11 LEU A 14 -5.374 -4.051 -18.656 1.00 2.12 H new ATOM 0 HD12 LEU A 14 -5.265 -3.241 -20.237 1.00 2.12 H new ATOM 0 HD13 LEU A 14 -4.114 -4.532 -19.818 1.00 2.12 H new ATOM 0 HD21 LEU A 14 -3.688 -3.612 -16.910 1.00 20.05 H new ATOM 0 HD22 LEU A 14 -2.363 -4.075 -18.003 1.00 20.05 H new ATOM 0 HD23 LEU A 14 -2.349 -2.480 -17.214 1.00 20.05 H new ATOM 258 N SER A 15 -5.677 -0.961 -20.779 1.00 75.41 N ATOM 259 CA SER A 15 -6.989 -1.230 -21.358 1.00 2.23 C ATOM 260 C SER A 15 -6.934 -1.164 -22.881 1.00 32.40 C ATOM 261 O SER A 15 -7.245 -2.128 -23.581 1.00 32.42 O ATOM 262 CB SER A 15 -8.017 -0.228 -20.829 1.00 54.05 C ATOM 263 OG SER A 15 -7.423 0.682 -19.920 1.00 62.12 O ATOM 0 H SER A 15 -5.704 -0.529 -19.855 1.00 75.41 H new ATOM 0 HA SER A 15 -7.289 -2.236 -21.066 1.00 2.23 H new ATOM 0 HB2 SER A 15 -8.457 0.320 -21.662 1.00 54.05 H new ATOM 0 HB3 SER A 15 -8.829 -0.762 -20.335 1.00 54.05 H new ATOM 0 HG SER A 15 -8.054 1.405 -19.721 1.00 62.12 H new ATOM 269 N PRO A 16 -6.529 0.001 -23.408 1.00 72.42 N ATOM 270 CA PRO A 16 -6.423 0.221 -24.854 1.00 13.15 C ATOM 271 C PRO A 16 -5.280 -0.571 -25.479 1.00 34.53 C ATOM 272 O PRO A 16 -4.397 -0.004 -26.121 1.00 45.23 O ATOM 273 CB PRO A 16 -6.155 1.724 -24.964 1.00 50.13 C ATOM 274 CG PRO A 16 -5.524 2.093 -23.666 1.00 65.24 C ATOM 275 CD PRO A 16 -6.143 1.192 -22.634 1.00 1.12 C ATOM 0 HA PRO A 16 -7.318 -0.107 -25.383 1.00 13.15 H new ATOM 0 HB2 PRO A 16 -5.496 1.948 -25.802 1.00 50.13 H new ATOM 0 HB3 PRO A 16 -7.078 2.280 -25.127 1.00 50.13 H new ATOM 0 HG2 PRO A 16 -4.443 1.957 -23.705 1.00 65.24 H new ATOM 0 HG3 PRO A 16 -5.705 3.141 -23.428 1.00 65.24 H new ATOM 0 HD2 PRO A 16 -5.437 0.945 -21.841 1.00 1.12 H new ATOM 0 HD3 PRO A 16 -7.005 1.659 -22.158 1.00 1.12 H new ATOM 283 N HIS A 17 -5.304 -1.887 -25.287 1.00 0.42 N ATOM 284 CA HIS A 17 -4.270 -2.758 -25.833 1.00 45.33 C ATOM 285 C HIS A 17 -4.882 -4.022 -26.428 1.00 32.23 C ATOM 286 O HIS A 17 -6.097 -4.109 -26.608 1.00 30.55 O ATOM 287 CB HIS A 17 -3.259 -3.128 -24.747 1.00 71.43 C ATOM 288 CG HIS A 17 -3.765 -4.160 -23.786 1.00 5.41 C ATOM 289 ND1 HIS A 17 -2.933 -5.016 -23.095 1.00 13.54 N ATOM 290 CD2 HIS A 17 -5.025 -4.469 -23.401 1.00 2.22 C ATOM 291 CE1 HIS A 17 -3.661 -5.808 -22.327 1.00 45.32 C ATOM 292 NE2 HIS A 17 -4.933 -5.496 -22.494 1.00 72.12 N ATOM 0 H HIS A 17 -6.028 -2.373 -24.758 1.00 0.42 H new ATOM 0 HA HIS A 17 -3.756 -2.217 -26.627 1.00 45.33 H new ATOM 0 HB2 HIS A 17 -2.349 -3.498 -25.220 1.00 71.43 H new ATOM 0 HB3 HIS A 17 -2.987 -2.229 -24.193 1.00 71.43 H new ATOM 0 HD1 HIS A 17 -1.916 -5.035 -23.166 1.00 13.54 H new ATOM 0 HD2 HIS A 17 -5.934 -3.996 -23.743 1.00 2.22 H new ATOM 0 HE1 HIS A 17 -3.280 -6.579 -21.674 1.00 45.32 H new ATOM 300 N ARG A 18 -4.034 -4.999 -26.731 1.00 44.13 N ATOM 301 CA ARG A 18 -4.492 -6.257 -27.307 1.00 64.43 C ATOM 302 C ARG A 18 -5.684 -6.808 -26.531 1.00 74.23 C ATOM 303 O ARG A 18 -5.549 -7.328 -25.424 1.00 31.34 O ATOM 304 CB ARG A 18 -3.356 -7.283 -27.314 1.00 14.20 C ATOM 305 CG ARG A 18 -2.635 -7.384 -28.648 1.00 70.20 C ATOM 306 CD ARG A 18 -1.126 -7.427 -28.464 1.00 12.14 C ATOM 307 NE ARG A 18 -0.715 -8.500 -27.563 1.00 31.34 N ATOM 308 CZ ARG A 18 0.487 -8.569 -27.002 1.00 64.54 C ATOM 309 NH1 ARG A 18 1.392 -7.632 -27.249 1.00 21.20 N ATOM 310 NH2 ARG A 18 0.787 -9.578 -26.193 1.00 53.42 N ATOM 0 H ARG A 18 -3.026 -4.943 -26.587 1.00 44.13 H new ATOM 0 HA ARG A 18 -4.806 -6.065 -28.333 1.00 64.43 H new ATOM 0 HB2 ARG A 18 -2.635 -7.020 -26.540 1.00 14.20 H new ATOM 0 HB3 ARG A 18 -3.760 -8.261 -27.054 1.00 14.20 H new ATOM 0 HG2 ARG A 18 -2.964 -8.280 -29.174 1.00 70.20 H new ATOM 0 HG3 ARG A 18 -2.902 -6.532 -29.273 1.00 70.20 H new ATOM 0 HD2 ARG A 18 -0.646 -7.564 -29.433 1.00 12.14 H new ATOM 0 HD3 ARG A 18 -0.781 -6.471 -28.070 1.00 12.14 H new ATOM 0 HE ARG A 18 -1.388 -9.237 -27.353 1.00 31.34 H new ATOM 0 HH11 ARG A 18 1.166 -6.856 -27.871 1.00 21.20 H new ATOM 0 HH12 ARG A 18 2.314 -7.687 -26.817 1.00 21.20 H new ATOM 0 HH21 ARG A 18 0.094 -10.302 -26.002 1.00 53.42 H new ATOM 0 HH22 ARG A 18 1.710 -9.630 -25.763 1.00 53.42 H new ATOM 324 N PRO A 19 -6.882 -6.692 -27.125 1.00 4.21 N ATOM 325 CA PRO A 19 -8.121 -7.172 -26.507 1.00 73.14 C ATOM 326 C PRO A 19 -8.188 -8.694 -26.450 1.00 74.40 C ATOM 327 O PRO A 19 -9.153 -9.264 -25.939 1.00 1.21 O ATOM 328 CB PRO A 19 -9.213 -6.623 -27.430 1.00 22.14 C ATOM 329 CG PRO A 19 -8.543 -6.451 -28.749 1.00 62.51 C ATOM 330 CD PRO A 19 -7.117 -6.083 -28.445 1.00 11.23 C ATOM 0 HA PRO A 19 -8.214 -6.844 -25.472 1.00 73.14 H new ATOM 0 HB2 PRO A 19 -10.055 -7.312 -27.500 1.00 22.14 H new ATOM 0 HB3 PRO A 19 -9.606 -5.676 -27.059 1.00 22.14 H new ATOM 0 HG2 PRO A 19 -8.593 -7.369 -29.334 1.00 62.51 H new ATOM 0 HG3 PRO A 19 -9.030 -5.672 -29.336 1.00 62.51 H new ATOM 0 HD2 PRO A 19 -6.432 -6.475 -29.196 1.00 11.23 H new ATOM 0 HD3 PRO A 19 -6.977 -5.002 -28.420 1.00 11.23 H new ATOM 338 N ARG A 20 -7.158 -9.348 -26.977 1.00 51.21 N ATOM 339 CA ARG A 20 -7.101 -10.805 -26.986 1.00 51.41 C ATOM 340 C ARG A 20 -7.161 -11.360 -25.566 1.00 41.11 C ATOM 341 O ARG A 20 -8.144 -11.990 -25.175 1.00 53.24 O ATOM 342 CB ARG A 20 -5.823 -11.282 -27.678 1.00 52.15 C ATOM 343 CG ARG A 20 -5.302 -10.315 -28.729 1.00 73.12 C ATOM 344 CD ARG A 20 -4.349 -11.002 -29.695 1.00 34.22 C ATOM 345 NE ARG A 20 -5.026 -12.008 -30.509 1.00 31.54 N ATOM 346 CZ ARG A 20 -5.775 -11.716 -31.566 1.00 62.22 C ATOM 347 NH1 ARG A 20 -5.941 -10.454 -31.936 1.00 54.03 N ATOM 348 NH2 ARG A 20 -6.358 -12.688 -32.256 1.00 53.35 N ATOM 0 H ARG A 20 -6.351 -8.892 -27.403 1.00 51.21 H new ATOM 0 HA ARG A 20 -7.965 -11.174 -27.539 1.00 51.41 H new ATOM 0 HB2 ARG A 20 -5.050 -11.439 -26.926 1.00 52.15 H new ATOM 0 HB3 ARG A 20 -6.013 -12.248 -28.147 1.00 52.15 H new ATOM 0 HG2 ARG A 20 -6.140 -9.891 -29.283 1.00 73.12 H new ATOM 0 HG3 ARG A 20 -4.791 -9.485 -28.240 1.00 73.12 H new ATOM 0 HD2 ARG A 20 -3.893 -10.256 -30.346 1.00 34.22 H new ATOM 0 HD3 ARG A 20 -3.541 -11.473 -29.134 1.00 34.22 H new ATOM 0 HE ARG A 20 -4.918 -12.989 -30.251 1.00 31.54 H new ATOM 0 HH11 ARG A 20 -5.493 -9.705 -31.409 1.00 54.03 H new ATOM 0 HH12 ARG A 20 -6.517 -10.232 -32.748 1.00 54.03 H new ATOM 0 HH21 ARG A 20 -6.231 -13.660 -31.975 1.00 53.35 H new ATOM 0 HH22 ARG A 20 -6.933 -12.463 -33.068 1.00 53.35 H new ATOM 362 N HIS A 21 -6.102 -11.122 -24.798 1.00 71.43 N ATOM 363 CA HIS A 21 -6.034 -11.599 -23.421 1.00 51.33 C ATOM 364 C HIS A 21 -6.686 -10.601 -22.469 1.00 23.05 C ATOM 365 O HIS A 21 -6.983 -10.928 -21.320 1.00 20.33 O ATOM 366 CB HIS A 21 -4.580 -11.837 -23.013 1.00 10.31 C ATOM 367 CG HIS A 21 -3.746 -10.593 -23.016 1.00 1.23 C ATOM 368 ND1 HIS A 21 -2.574 -10.471 -22.299 1.00 15.54 N ATOM 369 CD2 HIS A 21 -3.918 -9.413 -23.656 1.00 15.55 C ATOM 370 CE1 HIS A 21 -2.064 -9.268 -22.496 1.00 24.33 C ATOM 371 NE2 HIS A 21 -2.860 -8.607 -23.316 1.00 2.52 N ATOM 0 H HIS A 21 -5.280 -10.602 -25.106 1.00 71.43 H new ATOM 0 HA HIS A 21 -6.579 -12.541 -23.361 1.00 51.33 H new ATOM 0 HB2 HIS A 21 -4.558 -12.277 -22.016 1.00 10.31 H new ATOM 0 HB3 HIS A 21 -4.135 -12.565 -23.692 1.00 10.31 H new ATOM 0 HD1 HIS A 21 -2.165 -11.196 -21.709 1.00 15.54 H new ATOM 0 HD2 HIS A 21 -4.736 -9.154 -24.312 1.00 15.55 H new ATOM 0 HE1 HIS A 21 -1.151 -8.890 -22.060 1.00 24.33 H new ATOM 379 N SER A 22 -6.904 -9.383 -22.953 1.00 51.15 N ATOM 380 CA SER A 22 -7.516 -8.336 -22.144 1.00 32.15 C ATOM 381 C SER A 22 -8.768 -8.854 -21.443 1.00 14.14 C ATOM 382 O SER A 22 -9.196 -8.306 -20.426 1.00 42.24 O ATOM 383 CB SER A 22 -7.868 -7.128 -23.014 1.00 62.32 C ATOM 384 OG SER A 22 -7.681 -5.916 -22.304 1.00 70.12 O ATOM 0 H SER A 22 -6.666 -9.097 -23.902 1.00 51.15 H new ATOM 0 HA SER A 22 -6.795 -8.030 -21.386 1.00 32.15 H new ATOM 0 HB2 SER A 22 -7.247 -7.128 -23.910 1.00 62.32 H new ATOM 0 HB3 SER A 22 -8.904 -7.203 -23.344 1.00 62.32 H new ATOM 0 HG SER A 22 -6.736 -5.822 -22.061 1.00 70.12 H new ATOM 390 N ARG A 23 -9.352 -9.913 -21.993 1.00 62.43 N ATOM 391 CA ARG A 23 -10.556 -10.505 -21.423 1.00 22.42 C ATOM 392 C ARG A 23 -10.293 -11.015 -20.009 1.00 14.14 C ATOM 393 O ARG A 23 -11.176 -10.978 -19.150 1.00 2.31 O ATOM 394 CB ARG A 23 -11.054 -11.652 -22.305 1.00 45.31 C ATOM 395 CG ARG A 23 -9.959 -12.622 -22.718 1.00 41.12 C ATOM 396 CD ARG A 23 -10.276 -14.041 -22.274 1.00 62.31 C ATOM 397 NE ARG A 23 -9.085 -14.886 -22.251 1.00 60.41 N ATOM 398 CZ ARG A 23 -9.124 -16.209 -22.129 1.00 54.44 C ATOM 399 NH1 ARG A 23 -10.289 -16.833 -22.021 1.00 22.32 N ATOM 400 NH2 ARG A 23 -7.997 -16.909 -22.117 1.00 13.22 N ATOM 0 H ARG A 23 -9.011 -10.379 -22.834 1.00 62.43 H new ATOM 0 HA ARG A 23 -11.323 -9.732 -21.376 1.00 22.42 H new ATOM 0 HB2 ARG A 23 -11.830 -12.200 -21.770 1.00 45.31 H new ATOM 0 HB3 ARG A 23 -11.516 -11.236 -23.200 1.00 45.31 H new ATOM 0 HG2 ARG A 23 -9.838 -12.597 -23.801 1.00 41.12 H new ATOM 0 HG3 ARG A 23 -9.010 -12.307 -22.284 1.00 41.12 H new ATOM 0 HD2 ARG A 23 -10.724 -14.018 -21.280 1.00 62.31 H new ATOM 0 HD3 ARG A 23 -11.015 -14.475 -22.947 1.00 62.31 H new ATOM 0 HE ARG A 23 -8.173 -14.436 -22.333 1.00 60.41 H new ATOM 0 HH11 ARG A 23 -11.157 -16.298 -22.031 1.00 22.32 H new ATOM 0 HH12 ARG A 23 -10.317 -17.848 -21.927 1.00 22.32 H new ATOM 0 HH21 ARG A 23 -7.099 -16.432 -22.201 1.00 13.22 H new ATOM 0 HH22 ARG A 23 -8.028 -17.924 -22.023 1.00 13.22 H new ATOM 414 N LEU A 24 -9.076 -11.491 -19.773 1.00 43.14 N ATOM 415 CA LEU A 24 -8.696 -12.009 -18.463 1.00 54.33 C ATOM 416 C LEU A 24 -7.949 -10.953 -17.656 1.00 5.40 C ATOM 417 O LEU A 24 -7.736 -11.113 -16.454 1.00 43.45 O ATOM 418 CB LEU A 24 -7.828 -13.258 -18.619 1.00 24.11 C ATOM 419 CG LEU A 24 -6.391 -13.023 -19.087 1.00 53.35 C ATOM 420 CD1 LEU A 24 -5.512 -12.601 -17.921 1.00 4.21 C ATOM 421 CD2 LEU A 24 -5.835 -14.274 -19.752 1.00 13.30 C ATOM 0 H LEU A 24 -8.334 -11.529 -20.472 1.00 43.14 H new ATOM 0 HA LEU A 24 -9.607 -12.273 -17.925 1.00 54.33 H new ATOM 0 HB2 LEU A 24 -7.797 -13.776 -17.661 1.00 24.11 H new ATOM 0 HB3 LEU A 24 -8.315 -13.928 -19.328 1.00 24.11 H new ATOM 0 HG LEU A 24 -6.396 -12.217 -19.821 1.00 53.35 H new ATOM 0 HD11 LEU A 24 -4.493 -12.438 -18.273 1.00 4.21 H new ATOM 0 HD12 LEU A 24 -5.898 -11.678 -17.490 1.00 4.21 H new ATOM 0 HD13 LEU A 24 -5.513 -13.384 -17.163 1.00 4.21 H new ATOM 0 HD21 LEU A 24 -4.812 -14.088 -20.079 1.00 13.30 H new ATOM 0 HD22 LEU A 24 -5.844 -15.099 -19.040 1.00 13.30 H new ATOM 0 HD23 LEU A 24 -6.450 -14.532 -20.614 1.00 13.30 H new ATOM 433 N GLN A 25 -7.555 -9.873 -18.324 1.00 64.43 N ATOM 434 CA GLN A 25 -6.832 -8.790 -17.668 1.00 21.42 C ATOM 435 C GLN A 25 -7.799 -7.754 -17.105 1.00 5.14 C ATOM 436 O GLN A 25 -7.564 -7.188 -16.036 1.00 73.45 O ATOM 437 CB GLN A 25 -5.867 -8.124 -18.650 1.00 25.42 C ATOM 438 CG GLN A 25 -6.036 -6.616 -18.741 1.00 70.54 C ATOM 439 CD GLN A 25 -5.587 -5.901 -17.483 1.00 23.25 C ATOM 440 OE1 GLN A 25 -4.544 -6.221 -16.911 1.00 62.24 O ATOM 441 NE2 GLN A 25 -6.373 -4.926 -17.043 1.00 35.14 N ATOM 0 H GLN A 25 -7.724 -9.725 -19.319 1.00 64.43 H new ATOM 0 HA GLN A 25 -6.262 -9.215 -16.842 1.00 21.42 H new ATOM 0 HB2 GLN A 25 -4.844 -8.349 -18.350 1.00 25.42 H new ATOM 0 HB3 GLN A 25 -6.012 -8.558 -19.639 1.00 25.42 H new ATOM 0 HG2 GLN A 25 -5.465 -6.241 -19.591 1.00 70.54 H new ATOM 0 HG3 GLN A 25 -7.083 -6.383 -18.933 1.00 70.54 H new ATOM 0 HE21 GLN A 25 -7.228 -4.693 -17.548 1.00 35.14 H new ATOM 0 HE22 GLN A 25 -6.122 -4.409 -16.200 1.00 35.14 H new ATOM 450 N ARG A 26 -8.885 -7.509 -17.830 1.00 62.32 N ATOM 451 CA ARG A 26 -9.886 -6.539 -17.403 1.00 72.44 C ATOM 452 C ARG A 26 -10.317 -6.800 -15.963 1.00 62.50 C ATOM 453 O ARG A 26 -10.226 -7.926 -15.472 1.00 51.21 O ATOM 454 CB ARG A 26 -11.104 -6.591 -18.328 1.00 43.13 C ATOM 455 CG ARG A 26 -12.386 -7.006 -17.625 1.00 64.11 C ATOM 456 CD ARG A 26 -13.560 -7.055 -18.590 1.00 43.02 C ATOM 457 NE ARG A 26 -14.842 -7.058 -17.892 1.00 74.40 N ATOM 458 CZ ARG A 26 -16.017 -7.061 -18.513 1.00 1.24 C ATOM 459 NH1 ARG A 26 -16.070 -7.061 -19.837 1.00 55.33 N ATOM 460 NH2 ARG A 26 -17.141 -7.064 -17.808 1.00 11.13 N ATOM 0 H ARG A 26 -9.094 -7.969 -18.716 1.00 62.32 H new ATOM 0 HA ARG A 26 -9.439 -5.546 -17.456 1.00 72.44 H new ATOM 0 HB2 ARG A 26 -11.249 -5.610 -18.780 1.00 43.13 H new ATOM 0 HB3 ARG A 26 -10.903 -7.289 -19.141 1.00 43.13 H new ATOM 0 HG2 ARG A 26 -12.250 -7.985 -17.166 1.00 64.11 H new ATOM 0 HG3 ARG A 26 -12.604 -6.304 -16.820 1.00 64.11 H new ATOM 0 HD2 ARG A 26 -13.514 -6.197 -19.260 1.00 43.02 H new ATOM 0 HD3 ARG A 26 -13.483 -7.948 -19.210 1.00 43.02 H new ATOM 0 HE ARG A 26 -14.836 -7.058 -16.872 1.00 74.40 H new ATOM 0 HH11 ARG A 26 -15.208 -7.059 -20.382 1.00 55.33 H new ATOM 0 HH12 ARG A 26 -16.973 -7.063 -20.311 1.00 55.33 H new ATOM 0 HH21 ARG A 26 -17.104 -7.064 -16.789 1.00 11.13 H new ATOM 0 HH22 ARG A 26 -18.042 -7.066 -18.285 1.00 11.13 H new TER 474 ARG A 26