USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 462 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 26 LYS NZ :NH3+ 152:sc= -4.16! (180deg=-4.69!) USER MOD Set 1.2: A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 TRP N :NH3+ 134:sc= 0.0374 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0.948 K(o=0.95,f=-0.023) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 123:sc= 1.96 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -171:sc= -0.0167 (180deg=-0.0573) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot -96:sc= 1.23 USER MOD Single : A 40 CYS SG : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= 1.05 K(o=1,f=-8.1!) USER MOD Single : A 45 ASN : amide:sc= -0.768 K(o=-0.77,f=-2.1!) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0376) USER MOD Single : A 56 LYS NZ :NH3+ -116:sc= 0.2 (180deg=-0.171) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 12.160 -12.993 3.226 1.00 0.00 N ATOM 2 CA TRP A 1 11.774 -11.925 2.350 1.00 0.00 C ATOM 3 C TRP A 1 12.919 -10.924 2.241 1.00 0.00 C ATOM 4 O TRP A 1 13.666 -10.662 3.183 1.00 0.00 O ATOM 5 CB TRP A 1 10.390 -11.305 2.784 1.00 0.00 C ATOM 6 CG TRP A 1 9.988 -9.954 2.215 1.00 0.00 C ATOM 7 CD1 TRP A 1 9.163 -9.651 1.172 1.00 0.00 C ATOM 8 CD2 TRP A 1 10.479 -8.696 2.720 1.00 0.00 C ATOM 9 NE1 TRP A 1 9.108 -8.309 0.985 1.00 0.00 N ATOM 10 CE2 TRP A 1 9.945 -7.698 1.891 1.00 0.00 C ATOM 11 CE3 TRP A 1 11.317 -8.371 3.792 1.00 0.00 C ATOM 12 CZ2 TRP A 1 10.241 -6.362 2.108 1.00 0.00 C ATOM 13 CZ3 TRP A 1 11.581 -7.014 4.035 1.00 0.00 C ATOM 14 CH2 TRP A 1 11.049 -6.022 3.200 1.00 0.00 C ATOM 0 H1 TRP A 1 11.388 -13.191 3.894 1.00 0.00 H new ATOM 0 H2 TRP A 1 12.360 -13.846 2.666 1.00 0.00 H new ATOM 0 H3 TRP A 1 13.012 -12.718 3.754 1.00 0.00 H new ATOM 0 HA TRP A 1 11.598 -12.302 1.343 1.00 0.00 H new ATOM 0 HB2 TRP A 1 9.610 -12.020 2.522 1.00 0.00 H new ATOM 0 HB3 TRP A 1 10.392 -11.219 3.871 1.00 0.00 H new ATOM 0 HD1 TRP A 1 8.629 -10.378 0.578 1.00 0.00 H new ATOM 0 HE1 TRP A 1 8.539 -7.830 0.287 1.00 0.00 H new ATOM 0 HE3 TRP A 1 11.748 -9.141 4.414 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 9.856 -5.598 1.448 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 12.200 -6.732 4.874 1.00 0.00 H new ATOM 0 HH2 TRP A 1 11.265 -4.983 3.401 1.00 0.00 H new ATOM 25 N GLN A 2 13.042 -10.296 1.051 1.00 0.00 N ATOM 26 CA GLN A 2 13.933 -9.200 0.698 1.00 0.00 C ATOM 27 C GLN A 2 12.966 -8.307 -0.082 1.00 0.00 C ATOM 28 O GLN A 2 12.065 -8.893 -0.687 1.00 0.00 O ATOM 29 CB GLN A 2 15.155 -9.639 -0.178 1.00 0.00 C ATOM 30 CG GLN A 2 16.496 -9.829 0.585 1.00 0.00 C ATOM 31 CD GLN A 2 16.726 -11.218 1.163 1.00 0.00 C ATOM 32 OE1 GLN A 2 17.508 -11.992 0.626 1.00 0.00 O ATOM 33 NE2 GLN A 2 16.102 -11.587 2.293 1.00 0.00 N ATOM 0 H GLN A 2 12.467 -10.576 0.256 1.00 0.00 H new ATOM 0 HA GLN A 2 14.415 -8.733 1.557 1.00 0.00 H new ATOM 0 HB2 GLN A 2 14.905 -10.576 -0.675 1.00 0.00 H new ATOM 0 HB3 GLN A 2 15.305 -8.894 -0.960 1.00 0.00 H new ATOM 0 HG2 GLN A 2 17.317 -9.596 -0.093 1.00 0.00 H new ATOM 0 HG3 GLN A 2 16.538 -9.104 1.398 1.00 0.00 H new ATOM 0 HE21 GLN A 2 15.449 -10.948 2.747 1.00 0.00 H new ATOM 0 HE22 GLN A 2 16.281 -12.506 2.698 1.00 0.00 H new ATOM 42 N PRO A 3 13.036 -6.953 -0.138 1.00 0.00 N ATOM 43 CA PRO A 3 11.972 -6.119 -0.695 1.00 0.00 C ATOM 44 C PRO A 3 11.909 -6.075 -2.247 1.00 0.00 C ATOM 45 O PRO A 3 12.935 -5.797 -2.866 1.00 0.00 O ATOM 46 CB PRO A 3 12.171 -4.715 -0.075 1.00 0.00 C ATOM 47 CG PRO A 3 13.462 -4.782 0.758 1.00 0.00 C ATOM 48 CD PRO A 3 14.055 -6.168 0.537 1.00 0.00 C ATOM 0 HA PRO A 3 11.005 -6.552 -0.438 1.00 0.00 H new ATOM 0 HB2 PRO A 3 12.251 -3.956 -0.853 1.00 0.00 H new ATOM 0 HB3 PRO A 3 11.320 -4.443 0.550 1.00 0.00 H new ATOM 0 HG2 PRO A 3 14.163 -4.007 0.448 1.00 0.00 H new ATOM 0 HG3 PRO A 3 13.250 -4.616 1.814 1.00 0.00 H new ATOM 0 HD2 PRO A 3 14.962 -6.110 -0.065 1.00 0.00 H new ATOM 0 HD3 PRO A 3 14.332 -6.627 1.486 1.00 0.00 H new ATOM 56 N PRO A 4 10.755 -6.390 -2.874 1.00 0.00 N ATOM 57 CA PRO A 4 10.542 -6.470 -4.322 1.00 0.00 C ATOM 58 C PRO A 4 9.943 -5.149 -4.865 1.00 0.00 C ATOM 59 O PRO A 4 10.621 -4.126 -4.786 1.00 0.00 O ATOM 60 CB PRO A 4 9.556 -7.656 -4.403 1.00 0.00 C ATOM 61 CG PRO A 4 8.699 -7.461 -3.176 1.00 0.00 C ATOM 62 CD PRO A 4 9.632 -6.938 -2.134 1.00 0.00 C ATOM 0 HA PRO A 4 11.442 -6.613 -4.920 1.00 0.00 H new ATOM 0 HB2 PRO A 4 8.965 -7.629 -5.318 1.00 0.00 H new ATOM 0 HB3 PRO A 4 10.074 -8.615 -4.387 1.00 0.00 H new ATOM 0 HG2 PRO A 4 7.888 -6.759 -3.368 1.00 0.00 H new ATOM 0 HG3 PRO A 4 8.241 -8.399 -2.861 1.00 0.00 H new ATOM 0 HD2 PRO A 4 9.152 -6.174 -1.523 1.00 0.00 H new ATOM 0 HD3 PRO A 4 9.954 -7.731 -1.459 1.00 0.00 H new ATOM 70 N TRP A 5 8.681 -5.157 -5.423 1.00 0.00 N ATOM 71 CA TRP A 5 7.951 -3.994 -5.954 1.00 0.00 C ATOM 72 C TRP A 5 7.169 -3.209 -4.932 1.00 0.00 C ATOM 73 O TRP A 5 7.501 -2.060 -4.680 1.00 0.00 O ATOM 74 CB TRP A 5 7.003 -4.217 -7.206 1.00 0.00 C ATOM 75 CG TRP A 5 6.019 -5.398 -7.331 1.00 0.00 C ATOM 76 CD1 TRP A 5 6.364 -6.604 -7.861 1.00 0.00 C ATOM 77 CD2 TRP A 5 4.559 -5.402 -7.298 1.00 0.00 C ATOM 78 NE1 TRP A 5 5.245 -7.376 -8.094 1.00 0.00 N ATOM 79 CE2 TRP A 5 4.133 -6.634 -7.843 1.00 0.00 C ATOM 80 CE3 TRP A 5 3.601 -4.499 -6.823 1.00 0.00 C ATOM 81 CZ2 TRP A 5 2.781 -6.957 -7.959 1.00 0.00 C ATOM 82 CZ3 TRP A 5 2.243 -4.806 -6.976 1.00 0.00 C ATOM 83 CH2 TRP A 5 1.832 -6.013 -7.547 1.00 0.00 C ATOM 0 H TRP A 5 8.143 -6.019 -5.508 1.00 0.00 H new ATOM 0 HA TRP A 5 8.813 -3.425 -6.301 1.00 0.00 H new ATOM 0 HB2 TRP A 5 6.407 -3.310 -7.305 1.00 0.00 H new ATOM 0 HB3 TRP A 5 7.654 -4.267 -8.079 1.00 0.00 H new ATOM 0 HD1 TRP A 5 7.377 -6.914 -8.071 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.250 -8.348 -8.405 1.00 0.00 H new ATOM 0 HE3 TRP A 5 3.904 -3.579 -6.346 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 2.473 -7.913 -8.357 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 1.499 -4.096 -6.646 1.00 0.00 H new ATOM 0 HH2 TRP A 5 0.779 -6.219 -7.671 1.00 0.00 H new ATOM 94 N TYR A 6 6.088 -3.787 -4.346 1.00 0.00 N ATOM 95 CA TYR A 6 5.044 -3.257 -3.440 1.00 0.00 C ATOM 96 C TYR A 6 5.408 -2.165 -2.451 1.00 0.00 C ATOM 97 O TYR A 6 4.850 -1.070 -2.398 1.00 0.00 O ATOM 98 CB TYR A 6 4.351 -4.447 -2.682 1.00 0.00 C ATOM 99 CG TYR A 6 4.552 -5.778 -3.359 1.00 0.00 C ATOM 100 CD1 TYR A 6 3.696 -6.250 -4.357 1.00 0.00 C ATOM 101 CD2 TYR A 6 5.548 -6.637 -2.883 1.00 0.00 C ATOM 102 CE1 TYR A 6 3.806 -7.552 -4.865 1.00 0.00 C ATOM 103 CE2 TYR A 6 5.637 -7.968 -3.369 1.00 0.00 C ATOM 104 CZ TYR A 6 4.797 -8.395 -4.388 1.00 0.00 C ATOM 105 OH TYR A 6 4.887 -9.717 -4.844 1.00 0.00 O ATOM 0 H TYR A 6 5.908 -4.775 -4.527 1.00 0.00 H new ATOM 0 HA TYR A 6 4.379 -2.735 -4.128 1.00 0.00 H new ATOM 0 HB2 TYR A 6 4.743 -4.500 -1.666 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.283 -4.245 -2.601 1.00 0.00 H new ATOM 0 HD1 TYR A 6 2.930 -5.596 -4.747 1.00 0.00 H new ATOM 0 HD2 TYR A 6 6.252 -6.286 -2.143 1.00 0.00 H new ATOM 0 HE1 TYR A 6 3.121 -7.897 -5.625 1.00 0.00 H new ATOM 0 HE2 TYR A 6 6.360 -8.649 -2.945 1.00 0.00 H new ATOM 0 HH TYR A 6 5.641 -10.164 -4.405 1.00 0.00 H new ATOM 115 N CYS A 7 6.463 -2.438 -1.667 1.00 0.00 N ATOM 116 CA CYS A 7 7.054 -1.622 -0.626 1.00 0.00 C ATOM 117 C CYS A 7 7.573 -0.282 -1.133 1.00 0.00 C ATOM 118 O CYS A 7 7.441 0.755 -0.491 1.00 0.00 O ATOM 119 CB CYS A 7 8.201 -2.408 0.098 1.00 0.00 C ATOM 120 SG CYS A 7 7.842 -4.192 0.075 1.00 0.00 S ATOM 0 H CYS A 7 6.962 -3.322 -1.766 1.00 0.00 H new ATOM 0 HA CYS A 7 6.256 -1.399 0.082 1.00 0.00 H new ATOM 0 HB2 CYS A 7 9.154 -2.214 -0.395 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.298 -2.061 1.127 1.00 0.00 H new ATOM 125 N LYS A 8 8.151 -0.372 -2.364 1.00 0.00 N ATOM 126 CA LYS A 8 8.793 0.662 -3.149 1.00 0.00 C ATOM 127 C LYS A 8 7.879 1.118 -4.288 1.00 0.00 C ATOM 128 O LYS A 8 8.328 1.732 -5.252 1.00 0.00 O ATOM 129 CB LYS A 8 10.095 0.068 -3.813 1.00 0.00 C ATOM 130 CG LYS A 8 10.982 -0.702 -2.819 1.00 0.00 C ATOM 131 CD LYS A 8 12.352 -1.184 -3.362 1.00 0.00 C ATOM 132 CE LYS A 8 13.394 -0.075 -3.597 1.00 0.00 C ATOM 133 NZ LYS A 8 14.730 -0.672 -3.840 1.00 0.00 N ATOM 0 H LYS A 8 8.168 -1.265 -2.857 1.00 0.00 H new ATOM 0 HA LYS A 8 9.021 1.500 -2.490 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.809 -0.598 -4.627 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.674 0.880 -4.254 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.161 -0.065 -1.953 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.427 -1.571 -2.466 1.00 0.00 H new ATOM 0 HD2 LYS A 8 12.768 -1.908 -2.661 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.187 -1.710 -4.302 1.00 0.00 H new ATOM 0 HE2 LYS A 8 13.100 0.536 -4.450 1.00 0.00 H new ATOM 0 HE3 LYS A 8 13.435 0.586 -2.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 15.425 0.085 -3.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 15.014 -1.236 -3.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.689 -1.284 -4.680 1.00 0.00 H new ATOM 147 N GLU A 9 6.562 0.764 -4.262 1.00 0.00 N ATOM 148 CA GLU A 9 5.668 1.019 -5.390 1.00 0.00 C ATOM 149 C GLU A 9 4.863 2.312 -5.205 1.00 0.00 C ATOM 150 O GLU A 9 4.199 2.416 -4.171 1.00 0.00 O ATOM 151 CB GLU A 9 4.752 -0.177 -5.670 1.00 0.00 C ATOM 152 CG GLU A 9 4.103 -0.151 -7.075 1.00 0.00 C ATOM 153 CD GLU A 9 5.033 -0.681 -8.179 1.00 0.00 C ATOM 154 OE1 GLU A 9 5.967 0.062 -8.583 1.00 0.00 O ATOM 155 OE2 GLU A 9 4.789 -1.820 -8.660 1.00 0.00 O ATOM 0 H GLU A 9 6.114 0.305 -3.469 1.00 0.00 H new ATOM 0 HA GLU A 9 6.300 1.158 -6.267 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.327 -1.096 -5.563 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.965 -0.204 -4.917 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.191 -0.748 -7.059 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.810 0.871 -7.315 1.00 0.00 H new ATOM 162 N PRO A 10 4.816 3.292 -6.144 1.00 0.00 N ATOM 163 CA PRO A 10 4.316 4.644 -5.896 1.00 0.00 C ATOM 164 C PRO A 10 2.814 4.741 -5.630 1.00 0.00 C ATOM 165 O PRO A 10 2.022 4.367 -6.491 1.00 0.00 O ATOM 166 CB PRO A 10 4.742 5.454 -7.148 1.00 0.00 C ATOM 167 CG PRO A 10 5.952 4.679 -7.664 1.00 0.00 C ATOM 168 CD PRO A 10 5.509 3.238 -7.426 1.00 0.00 C ATOM 0 HA PRO A 10 4.738 5.034 -4.970 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.945 5.499 -7.890 1.00 0.00 H new ATOM 0 HB3 PRO A 10 5.000 6.482 -6.895 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.150 4.879 -8.717 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.862 4.925 -7.116 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.852 2.885 -8.221 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.361 2.559 -7.392 1.00 0.00 H new ATOM 176 N VAL A 11 2.409 5.270 -4.444 1.00 0.00 N ATOM 177 CA VAL A 11 1.028 5.443 -3.993 1.00 0.00 C ATOM 178 C VAL A 11 0.235 6.495 -4.795 1.00 0.00 C ATOM 179 O VAL A 11 0.736 7.569 -5.124 1.00 0.00 O ATOM 180 CB VAL A 11 1.023 5.700 -2.490 1.00 0.00 C ATOM 181 CG1 VAL A 11 1.597 7.091 -2.124 1.00 0.00 C ATOM 182 CG2 VAL A 11 -0.363 5.445 -1.872 1.00 0.00 C ATOM 0 H VAL A 11 3.082 5.600 -3.752 1.00 0.00 H new ATOM 0 HA VAL A 11 0.489 4.517 -4.192 1.00 0.00 H new ATOM 0 HB VAL A 11 1.701 4.974 -2.042 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.570 7.223 -1.042 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.627 7.163 -2.473 1.00 0.00 H new ATOM 0 HG13 VAL A 11 0.998 7.868 -2.599 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -0.325 5.639 -0.800 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -1.095 6.107 -2.335 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -0.652 4.408 -2.043 1.00 0.00 H new ATOM 192 N ARG A 12 -1.013 6.116 -5.180 1.00 0.00 N ATOM 193 CA ARG A 12 -1.899 6.837 -6.076 1.00 0.00 C ATOM 194 C ARG A 12 -3.279 6.857 -5.470 1.00 0.00 C ATOM 195 O ARG A 12 -3.847 5.774 -5.341 1.00 0.00 O ATOM 196 CB ARG A 12 -2.135 6.016 -7.391 1.00 0.00 C ATOM 197 CG ARG A 12 -0.973 5.863 -8.345 1.00 0.00 C ATOM 198 CD ARG A 12 -0.754 7.044 -9.300 1.00 0.00 C ATOM 199 NE ARG A 12 -0.254 6.482 -10.627 1.00 0.00 N ATOM 200 CZ ARG A 12 1.026 6.177 -10.858 1.00 0.00 C ATOM 201 NH1 ARG A 12 1.951 6.236 -9.909 1.00 0.00 N ATOM 202 NH2 ARG A 12 1.368 5.803 -12.080 1.00 0.00 N ATOM 0 H ARG A 12 -1.432 5.249 -4.844 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.455 7.817 -6.252 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.469 5.018 -7.107 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.956 6.484 -7.935 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.063 5.713 -7.764 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.126 4.961 -8.937 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.683 7.596 -9.444 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.029 7.743 -8.883 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.931 6.332 -11.375 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.695 6.522 -8.964 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.919 5.995 -10.124 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.662 5.754 -12.815 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.338 5.564 -12.288 1.00 0.00 H new ATOM 216 N ILE A 13 -3.871 8.045 -5.134 1.00 0.00 N ATOM 217 CA ILE A 13 -5.253 8.202 -4.669 1.00 0.00 C ATOM 218 C ILE A 13 -6.153 8.499 -5.852 1.00 0.00 C ATOM 219 O ILE A 13 -7.263 7.967 -5.953 1.00 0.00 O ATOM 220 CB ILE A 13 -5.470 9.165 -3.496 1.00 0.00 C ATOM 221 CG1 ILE A 13 -6.911 9.026 -2.974 1.00 0.00 C ATOM 222 CG2 ILE A 13 -5.208 10.643 -3.768 1.00 0.00 C ATOM 223 CD1 ILE A 13 -7.252 9.678 -1.629 1.00 0.00 C ATOM 0 H ILE A 13 -3.371 8.933 -5.187 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.529 7.245 -4.226 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.718 8.863 -2.767 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -7.581 9.442 -3.727 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -7.138 7.963 -2.897 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.397 11.219 -2.862 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.171 10.778 -4.075 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -5.869 10.990 -4.562 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -8.300 9.497 -1.392 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -6.624 9.250 -0.848 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.074 10.752 -1.690 1.00 0.00 H new ATOM 235 N GLY A 14 -5.650 9.348 -6.788 1.00 0.00 N ATOM 236 CA GLY A 14 -6.319 9.696 -8.040 1.00 0.00 C ATOM 237 C GLY A 14 -7.065 10.998 -8.007 1.00 0.00 C ATOM 238 O GLY A 14 -6.676 11.921 -8.713 1.00 0.00 O ATOM 0 H GLY A 14 -4.748 9.811 -6.677 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.575 9.739 -8.835 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.016 8.899 -8.298 1.00 0.00 H new ATOM 285 N LYS A 18 -14.827 9.433 -5.730 1.00 0.00 N ATOM 286 CA LYS A 18 -14.864 9.873 -4.348 1.00 0.00 C ATOM 287 C LYS A 18 -13.566 9.354 -3.749 1.00 0.00 C ATOM 288 O LYS A 18 -12.524 9.471 -4.384 1.00 0.00 O ATOM 289 CB LYS A 18 -16.202 9.578 -3.586 1.00 0.00 C ATOM 290 CG LYS A 18 -16.734 8.135 -3.561 1.00 0.00 C ATOM 291 CD LYS A 18 -17.531 7.663 -4.802 1.00 0.00 C ATOM 292 CE LYS A 18 -18.672 8.579 -5.283 1.00 0.00 C ATOM 293 NZ LYS A 18 -19.416 7.942 -6.397 1.00 0.00 N ATOM 0 HA LYS A 18 -14.897 10.958 -4.253 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -16.072 9.901 -2.553 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -16.977 10.209 -4.022 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -15.887 7.463 -3.426 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -17.372 8.023 -2.685 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -16.830 7.532 -5.626 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -17.952 6.682 -4.582 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -19.351 8.788 -4.457 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -18.265 9.536 -5.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -20.181 8.573 -6.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -18.768 7.765 -7.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -19.821 7.040 -6.073 1.00 0.00 H new ATOM 307 N GLN A 19 -13.531 8.774 -2.529 1.00 0.00 N ATOM 308 CA GLN A 19 -12.322 8.184 -1.983 1.00 0.00 C ATOM 309 C GLN A 19 -12.844 7.061 -1.079 1.00 0.00 C ATOM 310 O GLN A 19 -13.652 7.320 -0.194 1.00 0.00 O ATOM 311 CB GLN A 19 -11.338 9.205 -1.269 1.00 0.00 C ATOM 312 CG GLN A 19 -11.621 10.731 -1.431 1.00 0.00 C ATOM 313 CD GLN A 19 -10.540 11.608 -0.807 1.00 0.00 C ATOM 314 OE1 GLN A 19 -9.496 11.865 -1.389 1.00 0.00 O ATOM 315 NE2 GLN A 19 -10.777 12.168 0.398 1.00 0.00 N ATOM 0 H GLN A 19 -14.340 8.710 -1.912 1.00 0.00 H new ATOM 0 HA GLN A 19 -11.666 7.808 -2.769 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -11.336 8.977 -0.203 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -10.331 9.011 -1.638 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -11.706 10.968 -2.491 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -12.582 10.967 -0.973 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -11.644 11.962 0.894 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -10.089 12.797 0.812 1.00 0.00 H new ATOM 324 N PHE A 20 -12.426 5.783 -1.280 1.00 0.00 N ATOM 325 CA PHE A 20 -12.792 4.607 -0.476 1.00 0.00 C ATOM 326 C PHE A 20 -11.564 4.267 0.361 1.00 0.00 C ATOM 327 O PHE A 20 -10.484 4.686 -0.034 1.00 0.00 O ATOM 328 CB PHE A 20 -13.173 3.388 -1.381 1.00 0.00 C ATOM 329 CG PHE A 20 -14.216 3.771 -2.411 1.00 0.00 C ATOM 330 CD1 PHE A 20 -15.402 4.429 -2.023 1.00 0.00 C ATOM 331 CD2 PHE A 20 -14.034 3.486 -3.784 1.00 0.00 C ATOM 332 CE1 PHE A 20 -16.370 4.790 -2.969 1.00 0.00 C ATOM 333 CE2 PHE A 20 -15.010 3.827 -4.731 1.00 0.00 C ATOM 334 CZ PHE A 20 -16.181 4.471 -4.321 1.00 0.00 C ATOM 0 H PHE A 20 -11.795 5.544 -2.045 1.00 0.00 H new ATOM 0 HA PHE A 20 -13.663 4.824 0.142 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -12.282 3.014 -1.885 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.553 2.576 -0.760 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -15.566 4.658 -0.980 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -13.127 2.997 -4.109 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -17.261 5.314 -2.657 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -14.858 3.593 -5.774 1.00 0.00 H new ATOM 0 HZ PHE A 20 -16.941 4.723 -5.046 1.00 0.00 H new ATOM 344 N SER A 21 -11.650 3.540 1.515 1.00 0.00 N ATOM 345 CA SER A 21 -10.500 3.251 2.405 1.00 0.00 C ATOM 346 C SER A 21 -9.610 2.067 1.992 1.00 0.00 C ATOM 347 O SER A 21 -10.080 1.073 1.444 1.00 0.00 O ATOM 348 CB SER A 21 -10.941 3.126 3.904 1.00 0.00 C ATOM 349 OG SER A 21 -9.879 3.396 4.825 1.00 0.00 O ATOM 0 H SER A 21 -12.527 3.140 1.849 1.00 0.00 H new ATOM 0 HA SER A 21 -9.861 4.126 2.288 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.763 3.816 4.094 1.00 0.00 H new ATOM 0 HB3 SER A 21 -11.322 2.120 4.082 1.00 0.00 H new ATOM 0 HG SER A 21 -10.211 3.305 5.743 1.00 0.00 H new ATOM 355 N SER A 22 -8.276 2.196 2.243 1.00 0.00 N ATOM 356 CA SER A 22 -7.209 1.257 1.911 1.00 0.00 C ATOM 357 C SER A 22 -6.071 1.258 2.952 1.00 0.00 C ATOM 358 O SER A 22 -6.094 1.946 3.971 1.00 0.00 O ATOM 359 CB SER A 22 -6.549 1.694 0.551 1.00 0.00 C ATOM 360 OG SER A 22 -6.087 3.040 0.658 1.00 0.00 O ATOM 0 H SER A 22 -7.912 3.023 2.716 1.00 0.00 H new ATOM 0 HA SER A 22 -7.666 0.268 1.870 1.00 0.00 H new ATOM 0 HB2 SER A 22 -5.718 1.031 0.308 1.00 0.00 H new ATOM 0 HB3 SER A 22 -7.272 1.610 -0.260 1.00 0.00 H new ATOM 0 HG SER A 22 -5.127 3.073 0.464 1.00 0.00 H new ATOM 366 N PHE A 23 -4.987 0.540 2.560 1.00 0.00 N ATOM 367 CA PHE A 23 -3.659 0.432 3.169 1.00 0.00 C ATOM 368 C PHE A 23 -2.579 0.391 2.070 1.00 0.00 C ATOM 369 O PHE A 23 -2.818 -0.085 0.954 1.00 0.00 O ATOM 370 CB PHE A 23 -3.505 -0.859 4.046 1.00 0.00 C ATOM 371 CG PHE A 23 -4.147 -0.645 5.395 1.00 0.00 C ATOM 372 CD1 PHE A 23 -3.410 -0.076 6.449 1.00 0.00 C ATOM 373 CD2 PHE A 23 -5.504 -0.959 5.616 1.00 0.00 C ATOM 374 CE1 PHE A 23 -4.023 0.238 7.668 1.00 0.00 C ATOM 375 CE2 PHE A 23 -6.122 -0.661 6.842 1.00 0.00 C ATOM 376 CZ PHE A 23 -5.385 -0.040 7.859 1.00 0.00 C ATOM 0 H PHE A 23 -5.040 -0.034 1.719 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.538 1.305 3.810 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.969 -1.708 3.544 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.449 -1.101 4.170 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.357 0.121 6.316 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -6.075 -1.435 4.833 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -3.448 0.694 8.461 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.161 -0.910 7.000 1.00 0.00 H new ATOM 0 HZ PHE A 23 -5.865 0.225 8.790 1.00 0.00 H new ATOM 386 N TYR A 24 -1.343 0.858 2.414 1.00 0.00 N ATOM 387 CA TYR A 24 -0.113 0.793 1.604 1.00 0.00 C ATOM 388 C TYR A 24 1.111 0.573 2.518 1.00 0.00 C ATOM 389 O TYR A 24 1.056 0.872 3.709 1.00 0.00 O ATOM 390 CB TYR A 24 0.072 1.920 0.513 1.00 0.00 C ATOM 391 CG TYR A 24 0.797 3.201 0.916 1.00 0.00 C ATOM 392 CD1 TYR A 24 0.159 4.297 1.539 1.00 0.00 C ATOM 393 CD2 TYR A 24 2.169 3.319 0.614 1.00 0.00 C ATOM 394 CE1 TYR A 24 0.868 5.486 1.808 1.00 0.00 C ATOM 395 CE2 TYR A 24 2.890 4.483 0.915 1.00 0.00 C ATOM 396 CZ TYR A 24 2.236 5.576 1.481 1.00 0.00 C ATOM 397 OH TYR A 24 2.980 6.761 1.675 1.00 0.00 O ATOM 0 H TYR A 24 -1.182 1.312 3.313 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.221 -0.082 0.963 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.610 1.484 -0.329 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.917 2.198 0.150 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -0.883 4.223 1.812 1.00 0.00 H new ATOM 0 HD2 TYR A 24 2.677 2.493 0.139 1.00 0.00 H new ATOM 0 HE1 TYR A 24 0.364 6.326 2.263 1.00 0.00 H new ATOM 0 HE2 TYR A 24 3.949 4.533 0.709 1.00 0.00 H new ATOM 0 HH TYR A 24 3.906 6.617 1.388 1.00 0.00 H new ATOM 407 N PHE A 25 2.254 0.060 1.976 1.00 0.00 N ATOM 408 CA PHE A 25 3.491 -0.182 2.710 1.00 0.00 C ATOM 409 C PHE A 25 4.460 0.929 2.325 1.00 0.00 C ATOM 410 O PHE A 25 4.652 1.233 1.148 1.00 0.00 O ATOM 411 CB PHE A 25 4.071 -1.618 2.434 1.00 0.00 C ATOM 412 CG PHE A 25 5.021 -2.092 3.515 1.00 0.00 C ATOM 413 CD1 PHE A 25 6.369 -1.690 3.526 1.00 0.00 C ATOM 414 CD2 PHE A 25 4.606 -3.012 4.504 1.00 0.00 C ATOM 415 CE1 PHE A 25 7.247 -2.155 4.515 1.00 0.00 C ATOM 416 CE2 PHE A 25 5.447 -3.425 5.533 1.00 0.00 C ATOM 417 CZ PHE A 25 6.777 -2.993 5.534 1.00 0.00 C ATOM 0 H PHE A 25 2.322 -0.196 0.991 1.00 0.00 H new ATOM 0 HA PHE A 25 3.310 -0.162 3.785 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.247 -2.326 2.347 1.00 0.00 H new ATOM 0 HB3 PHE A 25 4.592 -1.615 1.476 1.00 0.00 H new ATOM 0 HD1 PHE A 25 6.731 -1.016 2.764 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.602 -3.408 4.460 1.00 0.00 H new ATOM 0 HE1 PHE A 25 8.287 -1.867 4.491 1.00 0.00 H new ATOM 0 HE2 PHE A 25 5.078 -4.069 6.318 1.00 0.00 H new ATOM 0 HZ PHE A 25 7.444 -3.307 6.323 1.00 0.00 H new ATOM 427 N LYS A 26 5.066 1.567 3.349 1.00 0.00 N ATOM 428 CA LYS A 26 6.029 2.636 3.209 1.00 0.00 C ATOM 429 C LYS A 26 7.442 2.078 3.284 1.00 0.00 C ATOM 430 O LYS A 26 7.883 1.661 4.357 1.00 0.00 O ATOM 431 CB LYS A 26 5.911 3.720 4.309 1.00 0.00 C ATOM 432 CG LYS A 26 5.491 5.105 3.859 1.00 0.00 C ATOM 433 CD LYS A 26 6.169 5.876 2.714 1.00 0.00 C ATOM 434 CE LYS A 26 7.690 6.036 2.743 1.00 0.00 C ATOM 435 NZ LYS A 26 8.334 5.163 1.737 1.00 0.00 N ATOM 0 H LYS A 26 4.879 1.330 4.323 1.00 0.00 H new ATOM 0 HA LYS A 26 5.818 3.095 2.243 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.195 3.373 5.053 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.876 3.803 4.809 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.436 5.033 3.596 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.557 5.745 4.739 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.905 5.381 1.779 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.731 6.874 2.681 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.954 7.076 2.550 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.066 5.791 3.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 9.233 5.588 1.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.517 4.228 2.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.705 5.058 0.915 1.00 0.00 H new ATOM 449 N TRP A 27 8.206 2.122 2.166 1.00 0.00 N ATOM 450 CA TRP A 27 9.609 1.754 1.982 1.00 0.00 C ATOM 451 C TRP A 27 10.611 2.354 2.979 1.00 0.00 C ATOM 452 O TRP A 27 11.444 1.648 3.544 1.00 0.00 O ATOM 453 CB TRP A 27 9.992 2.145 0.511 1.00 0.00 C ATOM 454 CG TRP A 27 11.431 2.156 0.068 1.00 0.00 C ATOM 455 CD1 TRP A 27 12.152 3.186 -0.434 1.00 0.00 C ATOM 456 CD2 TRP A 27 12.329 1.064 0.254 1.00 0.00 C ATOM 457 NE1 TRP A 27 13.468 2.811 -0.553 1.00 0.00 N ATOM 458 CE2 TRP A 27 13.605 1.513 -0.119 1.00 0.00 C ATOM 459 CE3 TRP A 27 12.116 -0.213 0.730 1.00 0.00 C ATOM 460 CZ2 TRP A 27 14.716 0.679 -0.016 1.00 0.00 C ATOM 461 CZ3 TRP A 27 13.225 -1.053 0.865 1.00 0.00 C ATOM 462 CH2 TRP A 27 14.513 -0.620 0.493 1.00 0.00 C ATOM 0 H TRP A 27 7.803 2.451 1.289 1.00 0.00 H new ATOM 0 HA TRP A 27 9.685 0.684 2.177 1.00 0.00 H new ATOM 0 HB2 TRP A 27 9.458 1.464 -0.151 1.00 0.00 H new ATOM 0 HB3 TRP A 27 9.593 3.143 0.330 1.00 0.00 H new ATOM 0 HD1 TRP A 27 11.754 4.154 -0.700 1.00 0.00 H new ATOM 0 HE1 TRP A 27 14.222 3.400 -0.906 1.00 0.00 H new ATOM 0 HE3 TRP A 27 11.124 -0.553 0.990 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 15.698 1.015 -0.315 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 13.092 -2.049 1.261 1.00 0.00 H new ATOM 0 HH2 TRP A 27 15.353 -1.290 0.599 1.00 0.00 H new ATOM 473 N THR A 28 10.530 3.693 3.204 1.00 0.00 N ATOM 474 CA THR A 28 11.378 4.428 4.144 1.00 0.00 C ATOM 475 C THR A 28 10.880 4.338 5.585 1.00 0.00 C ATOM 476 O THR A 28 11.700 4.424 6.494 1.00 0.00 O ATOM 477 CB THR A 28 11.772 5.864 3.755 1.00 0.00 C ATOM 478 OG1 THR A 28 10.663 6.694 3.436 1.00 0.00 O ATOM 479 CG2 THR A 28 12.654 5.809 2.499 1.00 0.00 C ATOM 0 H THR A 28 9.858 4.290 2.722 1.00 0.00 H new ATOM 0 HA THR A 28 12.322 3.887 4.073 1.00 0.00 H new ATOM 0 HB THR A 28 12.279 6.287 4.622 1.00 0.00 H new ATOM 0 HG1 THR A 28 10.982 7.590 3.200 1.00 0.00 H new ATOM 0 HG21 THR A 28 12.941 6.820 2.211 1.00 0.00 H new ATOM 0 HG22 THR A 28 13.549 5.223 2.708 1.00 0.00 H new ATOM 0 HG23 THR A 28 12.099 5.344 1.684 1.00 0.00 H new ATOM 487 N ALA A 29 9.549 4.110 5.858 1.00 0.00 N ATOM 488 CA ALA A 29 9.073 3.864 7.234 1.00 0.00 C ATOM 489 C ALA A 29 9.338 2.433 7.745 1.00 0.00 C ATOM 490 O ALA A 29 9.660 2.226 8.916 1.00 0.00 O ATOM 491 CB ALA A 29 7.558 4.162 7.401 1.00 0.00 C ATOM 0 H ALA A 29 8.816 4.095 5.149 1.00 0.00 H new ATOM 0 HA ALA A 29 9.660 4.558 7.835 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.260 3.965 8.431 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.364 5.207 7.161 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.985 3.523 6.729 1.00 0.00 H new ATOM 497 N LYS A 30 9.171 1.420 6.840 1.00 0.00 N ATOM 498 CA LYS A 30 9.358 -0.024 7.049 1.00 0.00 C ATOM 499 C LYS A 30 8.191 -0.692 7.776 1.00 0.00 C ATOM 500 O LYS A 30 8.303 -1.770 8.356 1.00 0.00 O ATOM 501 CB LYS A 30 10.759 -0.434 7.594 1.00 0.00 C ATOM 502 CG LYS A 30 11.829 -0.369 6.493 1.00 0.00 C ATOM 503 CD LYS A 30 11.881 -1.660 5.654 1.00 0.00 C ATOM 504 CE LYS A 30 12.970 -1.671 4.573 1.00 0.00 C ATOM 505 NZ LYS A 30 13.092 -3.028 3.966 1.00 0.00 N ATOM 0 H LYS A 30 8.882 1.622 5.883 1.00 0.00 H new ATOM 0 HA LYS A 30 9.345 -0.439 6.041 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.039 0.226 8.415 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.712 -1.445 7.999 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.624 0.479 5.839 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.804 -0.193 6.947 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.041 -2.506 6.322 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.912 -1.808 5.178 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.730 -0.941 3.800 1.00 0.00 H new ATOM 0 HE3 LYS A 30 13.924 -1.374 5.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 13.929 -3.059 3.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 13.191 -3.738 4.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 12.241 -3.235 3.405 1.00 0.00 H new ATOM 519 N LYS A 31 7.015 -0.021 7.718 1.00 0.00 N ATOM 520 CA LYS A 31 5.762 -0.425 8.316 1.00 0.00 C ATOM 521 C LYS A 31 4.660 0.084 7.397 1.00 0.00 C ATOM 522 O LYS A 31 4.906 0.882 6.487 1.00 0.00 O ATOM 523 CB LYS A 31 5.664 0.138 9.770 1.00 0.00 C ATOM 524 CG LYS A 31 4.689 -0.564 10.737 1.00 0.00 C ATOM 525 CD LYS A 31 5.008 -0.278 12.217 1.00 0.00 C ATOM 526 CE LYS A 31 4.128 -1.071 13.200 1.00 0.00 C ATOM 527 NZ LYS A 31 4.519 -0.801 14.606 1.00 0.00 N ATOM 0 H LYS A 31 6.933 0.865 7.219 1.00 0.00 H new ATOM 0 HA LYS A 31 5.673 -1.507 8.412 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.660 0.105 10.212 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.378 1.188 9.706 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.672 -0.239 10.520 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.724 -1.640 10.564 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.055 -0.515 12.407 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.882 0.788 12.408 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.082 -0.804 13.053 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.217 -2.138 12.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 3.910 -1.348 15.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.511 -1.079 14.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 4.411 0.213 14.808 1.00 0.00 H new ATOM 541 N CYS A 32 3.401 -0.375 7.615 1.00 0.00 N ATOM 542 CA CYS A 32 2.192 -0.024 6.863 1.00 0.00 C ATOM 543 C CYS A 32 1.533 1.288 7.249 1.00 0.00 C ATOM 544 O CYS A 32 1.532 1.675 8.416 1.00 0.00 O ATOM 545 CB CYS A 32 1.144 -1.153 7.058 1.00 0.00 C ATOM 546 SG CYS A 32 1.895 -2.637 6.411 1.00 0.00 S ATOM 0 H CYS A 32 3.203 -1.037 8.365 1.00 0.00 H new ATOM 0 HA CYS A 32 2.521 0.094 5.831 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.889 -1.272 8.111 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.219 -0.922 6.530 1.00 0.00 H new ATOM 551 N LEU A 33 0.937 1.988 6.250 1.00 0.00 N ATOM 552 CA LEU A 33 0.198 3.235 6.407 1.00 0.00 C ATOM 553 C LEU A 33 -1.239 3.066 5.859 1.00 0.00 C ATOM 554 O LEU A 33 -1.418 2.356 4.864 1.00 0.00 O ATOM 555 CB LEU A 33 0.843 4.445 5.636 1.00 0.00 C ATOM 556 CG LEU A 33 2.344 4.770 5.859 1.00 0.00 C ATOM 557 CD1 LEU A 33 2.618 6.185 5.342 1.00 0.00 C ATOM 558 CD2 LEU A 33 2.783 4.755 7.333 1.00 0.00 C ATOM 0 H LEU A 33 0.968 1.673 5.280 1.00 0.00 H new ATOM 0 HA LEU A 33 0.211 3.454 7.475 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.700 4.269 4.570 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.272 5.338 5.891 1.00 0.00 H new ATOM 0 HG LEU A 33 2.898 3.993 5.333 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.670 6.430 5.491 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.381 6.236 4.279 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.999 6.898 5.887 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.845 4.992 7.399 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.210 5.496 7.891 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.605 3.766 7.756 1.00 0.00 H new ATOM 570 N PRO A 34 -2.305 3.649 6.448 1.00 0.00 N ATOM 571 CA PRO A 34 -3.644 3.715 5.857 1.00 0.00 C ATOM 572 C PRO A 34 -3.776 4.921 4.929 1.00 0.00 C ATOM 573 O PRO A 34 -3.192 5.983 5.158 1.00 0.00 O ATOM 574 CB PRO A 34 -4.533 3.887 7.111 1.00 0.00 C ATOM 575 CG PRO A 34 -3.685 4.735 8.084 1.00 0.00 C ATOM 576 CD PRO A 34 -2.233 4.368 7.723 1.00 0.00 C ATOM 0 HA PRO A 34 -3.899 2.850 5.244 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -5.470 4.386 6.866 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.790 2.922 7.548 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -3.872 5.801 7.953 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -3.911 4.497 9.123 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.615 5.262 7.633 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.783 3.746 8.497 1.00 0.00 H new ATOM 584 N PHE A 35 -4.595 4.738 3.869 1.00 0.00 N ATOM 585 CA PHE A 35 -4.927 5.816 2.942 1.00 0.00 C ATOM 586 C PHE A 35 -6.366 5.645 2.459 1.00 0.00 C ATOM 587 O PHE A 35 -7.204 5.012 3.104 1.00 0.00 O ATOM 588 CB PHE A 35 -3.804 6.171 1.866 1.00 0.00 C ATOM 589 CG PHE A 35 -3.665 5.331 0.611 1.00 0.00 C ATOM 590 CD1 PHE A 35 -3.285 3.980 0.709 1.00 0.00 C ATOM 591 CD2 PHE A 35 -3.888 5.878 -0.684 1.00 0.00 C ATOM 592 CE1 PHE A 35 -3.256 3.155 -0.431 1.00 0.00 C ATOM 593 CE2 PHE A 35 -3.820 5.050 -1.818 1.00 0.00 C ATOM 594 CZ PHE A 35 -3.524 3.689 -1.692 1.00 0.00 C ATOM 0 H PHE A 35 -5.034 3.846 3.643 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.911 6.764 3.479 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.971 7.201 1.550 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -2.843 6.147 2.380 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -3.012 3.571 1.671 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -4.109 6.929 -0.795 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -3.025 2.105 -0.329 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -3.998 5.469 -2.797 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.503 3.055 -2.566 1.00 0.00 H new ATOM 604 N LEU A 36 -6.692 6.235 1.297 1.00 0.00 N ATOM 605 CA LEU A 36 -7.967 6.256 0.636 1.00 0.00 C ATOM 606 C LEU A 36 -7.623 6.095 -0.845 1.00 0.00 C ATOM 607 O LEU A 36 -6.528 6.453 -1.250 1.00 0.00 O ATOM 608 CB LEU A 36 -8.684 7.622 0.869 1.00 0.00 C ATOM 609 CG LEU A 36 -9.269 7.900 2.266 1.00 0.00 C ATOM 610 CD1 LEU A 36 -9.507 9.402 2.463 1.00 0.00 C ATOM 611 CD2 LEU A 36 -10.579 7.142 2.495 1.00 0.00 C ATOM 0 H LEU A 36 -5.992 6.751 0.764 1.00 0.00 H new ATOM 0 HA LEU A 36 -8.638 5.480 1.005 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -7.973 8.416 0.640 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -9.495 7.702 0.145 1.00 0.00 H new ATOM 0 HG LEU A 36 -8.538 7.548 2.994 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -9.921 9.578 3.456 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -8.562 9.936 2.364 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -10.208 9.761 1.709 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -10.959 7.365 3.492 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -11.312 7.450 1.750 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -10.400 6.071 2.407 1.00 0.00 H new ATOM 623 N PHE A 37 -8.529 5.557 -1.678 1.00 0.00 N ATOM 624 CA PHE A 37 -8.382 5.284 -3.115 1.00 0.00 C ATOM 625 C PHE A 37 -9.688 5.693 -3.826 1.00 0.00 C ATOM 626 O PHE A 37 -10.775 5.288 -3.423 1.00 0.00 O ATOM 627 CB PHE A 37 -7.978 3.771 -3.287 1.00 0.00 C ATOM 628 CG PHE A 37 -8.093 3.093 -4.655 1.00 0.00 C ATOM 629 CD1 PHE A 37 -8.026 3.724 -5.930 1.00 0.00 C ATOM 630 CD2 PHE A 37 -8.345 1.706 -4.626 1.00 0.00 C ATOM 631 CE1 PHE A 37 -8.355 3.006 -7.088 1.00 0.00 C ATOM 632 CE2 PHE A 37 -8.625 0.981 -5.795 1.00 0.00 C ATOM 633 CZ PHE A 37 -8.653 1.643 -7.024 1.00 0.00 C ATOM 0 H PHE A 37 -9.451 5.282 -1.338 1.00 0.00 H new ATOM 0 HA PHE A 37 -7.590 5.869 -3.582 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -6.941 3.675 -2.965 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -8.583 3.194 -2.588 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -7.721 4.757 -6.005 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -8.322 1.187 -3.679 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -8.378 3.513 -8.041 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -8.817 -0.081 -5.744 1.00 0.00 H new ATOM 0 HZ PHE A 37 -8.905 1.102 -7.924 1.00 0.00 H new ATOM 643 N SER A 38 -9.607 6.542 -4.895 1.00 0.00 N ATOM 644 CA SER A 38 -10.764 7.088 -5.630 1.00 0.00 C ATOM 645 C SER A 38 -11.419 6.258 -6.743 1.00 0.00 C ATOM 646 O SER A 38 -12.344 6.718 -7.421 1.00 0.00 O ATOM 647 CB SER A 38 -10.437 8.494 -6.173 1.00 0.00 C ATOM 648 OG SER A 38 -9.424 8.484 -7.182 1.00 0.00 O ATOM 0 H SER A 38 -8.714 6.864 -5.267 1.00 0.00 H new ATOM 0 HA SER A 38 -11.528 7.087 -4.853 1.00 0.00 H new ATOM 0 HB2 SER A 38 -11.344 8.939 -6.582 1.00 0.00 H new ATOM 0 HB3 SER A 38 -10.114 9.129 -5.348 1.00 0.00 H new ATOM 0 HG SER A 38 -8.554 8.674 -6.774 1.00 0.00 H new ATOM 654 N GLY A 39 -10.943 5.003 -6.929 1.00 0.00 N ATOM 655 CA GLY A 39 -11.453 3.936 -7.797 1.00 0.00 C ATOM 656 C GLY A 39 -10.992 3.841 -9.228 1.00 0.00 C ATOM 657 O GLY A 39 -10.929 2.754 -9.794 1.00 0.00 O ATOM 0 H GLY A 39 -10.114 4.692 -6.423 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.215 2.987 -7.317 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -12.539 4.023 -7.812 1.00 0.00 H new ATOM 661 N CYS A 40 -10.676 4.985 -9.866 1.00 0.00 N ATOM 662 CA CYS A 40 -10.304 5.055 -11.272 1.00 0.00 C ATOM 663 C CYS A 40 -9.116 5.970 -11.445 1.00 0.00 C ATOM 664 O CYS A 40 -8.944 6.609 -12.477 1.00 0.00 O ATOM 665 CB CYS A 40 -11.514 5.444 -12.182 1.00 0.00 C ATOM 666 SG CYS A 40 -12.748 6.568 -11.441 1.00 0.00 S ATOM 0 H CYS A 40 -10.675 5.894 -9.402 1.00 0.00 H new ATOM 0 HA CYS A 40 -10.005 4.061 -11.603 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -11.126 5.910 -13.088 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -12.022 4.529 -12.486 1.00 0.00 H new ATOM 0 HG CYS A 40 -13.691 6.807 -12.304 1.00 0.00 H new ATOM 671 N GLY A 41 -8.239 6.006 -10.413 1.00 0.00 N ATOM 672 CA GLY A 41 -7.003 6.769 -10.446 1.00 0.00 C ATOM 673 C GLY A 41 -5.962 6.115 -9.594 1.00 0.00 C ATOM 674 O GLY A 41 -5.166 6.789 -8.947 1.00 0.00 O ATOM 0 H GLY A 41 -8.385 5.500 -9.540 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -6.645 6.848 -11.472 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -7.186 7.784 -10.093 1.00 0.00 H new ATOM 678 N GLY A 42 -5.935 4.758 -9.585 1.00 0.00 N ATOM 679 CA GLY A 42 -4.936 3.936 -8.911 1.00 0.00 C ATOM 680 C GLY A 42 -3.877 3.373 -9.835 1.00 0.00 C ATOM 681 O GLY A 42 -3.848 3.627 -11.039 1.00 0.00 O ATOM 0 H GLY A 42 -6.640 4.201 -10.068 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -4.450 4.533 -8.139 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.439 3.111 -8.407 1.00 0.00 H new ATOM 685 N ASN A 43 -2.952 2.556 -9.272 1.00 0.00 N ATOM 686 CA ASN A 43 -1.937 1.835 -10.034 1.00 0.00 C ATOM 687 C ASN A 43 -1.990 0.338 -9.746 1.00 0.00 C ATOM 688 O ASN A 43 -2.769 -0.381 -10.361 1.00 0.00 O ATOM 689 CB ASN A 43 -0.518 2.512 -10.077 1.00 0.00 C ATOM 690 CG ASN A 43 0.374 2.540 -8.824 1.00 0.00 C ATOM 691 OD1 ASN A 43 0.231 1.854 -7.812 1.00 0.00 O ATOM 692 ND2 ASN A 43 1.414 3.389 -8.901 1.00 0.00 N ATOM 0 H ASN A 43 -2.901 2.387 -8.267 1.00 0.00 H new ATOM 0 HA ASN A 43 -2.202 1.923 -11.088 1.00 0.00 H new ATOM 0 HB2 ASN A 43 0.050 2.018 -10.865 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -0.664 3.546 -10.390 1.00 0.00 H new ATOM 0 HD21 ASN A 43 2.074 3.459 -8.126 1.00 0.00 H new ATOM 0 HD22 ASN A 43 1.543 3.963 -9.734 1.00 0.00 H new ATOM 699 N ALA A 44 -1.154 -0.172 -8.819 1.00 0.00 N ATOM 700 CA ALA A 44 -1.011 -1.581 -8.507 1.00 0.00 C ATOM 701 C ALA A 44 -0.731 -1.820 -7.026 1.00 0.00 C ATOM 702 O ALA A 44 -0.891 -2.930 -6.524 1.00 0.00 O ATOM 703 CB ALA A 44 0.125 -2.176 -9.386 1.00 0.00 C ATOM 0 H ALA A 44 -0.544 0.420 -8.255 1.00 0.00 H new ATOM 0 HA ALA A 44 -1.954 -2.081 -8.727 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.242 -3.236 -9.160 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -0.129 -2.055 -10.439 1.00 0.00 H new ATOM 0 HB3 ALA A 44 1.059 -1.655 -9.176 1.00 0.00 H new ATOM 709 N ASN A 45 -0.312 -0.775 -6.258 1.00 0.00 N ATOM 710 CA ASN A 45 0.028 -0.892 -4.841 1.00 0.00 C ATOM 711 C ASN A 45 -1.164 -0.553 -3.942 1.00 0.00 C ATOM 712 O ASN A 45 -1.186 0.485 -3.285 1.00 0.00 O ATOM 713 CB ASN A 45 1.208 0.068 -4.473 1.00 0.00 C ATOM 714 CG ASN A 45 1.939 -0.397 -3.220 1.00 0.00 C ATOM 715 OD1 ASN A 45 2.009 -1.588 -2.948 1.00 0.00 O ATOM 716 ND2 ASN A 45 2.557 0.529 -2.470 1.00 0.00 N ATOM 0 H ASN A 45 -0.205 0.172 -6.623 1.00 0.00 H new ATOM 0 HA ASN A 45 0.320 -1.929 -4.674 1.00 0.00 H new ATOM 0 HB2 ASN A 45 1.909 0.120 -5.306 1.00 0.00 H new ATOM 0 HB3 ASN A 45 0.823 1.076 -4.317 1.00 0.00 H new ATOM 0 HD21 ASN A 45 3.099 0.245 -1.654 1.00 0.00 H new ATOM 0 HD22 ASN A 45 2.484 1.516 -2.716 1.00 0.00 H new ATOM 723 N ARG A 46 -2.161 -1.461 -3.852 1.00 0.00 N ATOM 724 CA ARG A 46 -3.268 -1.292 -2.921 1.00 0.00 C ATOM 725 C ARG A 46 -3.559 -2.622 -2.260 1.00 0.00 C ATOM 726 O ARG A 46 -3.664 -3.688 -2.865 1.00 0.00 O ATOM 727 CB ARG A 46 -4.534 -0.544 -3.433 1.00 0.00 C ATOM 728 CG ARG A 46 -5.107 -0.983 -4.791 1.00 0.00 C ATOM 729 CD ARG A 46 -4.451 -0.329 -6.034 1.00 0.00 C ATOM 730 NE ARG A 46 -4.918 1.098 -6.068 1.00 0.00 N ATOM 731 CZ ARG A 46 -4.186 2.216 -5.985 1.00 0.00 C ATOM 732 NH1 ARG A 46 -2.892 2.436 -6.222 1.00 0.00 N ATOM 733 NH2 ARG A 46 -4.912 3.261 -5.643 1.00 0.00 N ATOM 0 H ARG A 46 -2.210 -2.310 -4.415 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.925 -0.572 -2.178 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.318 -0.654 -2.684 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.298 0.518 -3.493 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -5.006 -2.065 -4.876 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -6.174 -0.760 -4.805 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -3.364 -0.379 -5.969 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -4.741 -0.853 -6.945 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.924 1.233 -6.167 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -2.291 1.669 -6.522 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -2.504 3.372 -6.103 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -5.913 3.154 -5.476 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -4.473 4.177 -5.545 1.00 0.00 H new ATOM 747 N PHE A 47 -3.647 -2.546 -0.918 1.00 0.00 N ATOM 748 CA PHE A 47 -3.809 -3.632 0.026 1.00 0.00 C ATOM 749 C PHE A 47 -5.183 -3.536 0.638 1.00 0.00 C ATOM 750 O PHE A 47 -5.676 -2.437 0.902 1.00 0.00 O ATOM 751 CB PHE A 47 -2.700 -3.507 1.122 1.00 0.00 C ATOM 752 CG PHE A 47 -1.304 -3.583 0.521 1.00 0.00 C ATOM 753 CD1 PHE A 47 -0.949 -4.404 -0.580 1.00 0.00 C ATOM 754 CD2 PHE A 47 -0.298 -2.759 1.059 1.00 0.00 C ATOM 755 CE1 PHE A 47 0.330 -4.338 -1.149 1.00 0.00 C ATOM 756 CE2 PHE A 47 0.995 -2.749 0.523 1.00 0.00 C ATOM 757 CZ PHE A 47 1.305 -3.515 -0.589 1.00 0.00 C ATOM 0 H PHE A 47 -3.601 -1.644 -0.444 1.00 0.00 H new ATOM 0 HA PHE A 47 -3.711 -4.599 -0.466 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -2.817 -2.562 1.652 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -2.824 -4.302 1.857 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -1.676 -5.091 -0.986 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -0.528 -2.123 1.901 1.00 0.00 H new ATOM 0 HE1 PHE A 47 0.561 -4.927 -2.024 1.00 0.00 H new ATOM 0 HE2 PHE A 47 1.759 -2.138 0.981 1.00 0.00 H new ATOM 0 HZ PHE A 47 2.295 -3.475 -1.019 1.00 0.00 H new ATOM 767 N GLN A 48 -5.807 -4.728 0.855 1.00 0.00 N ATOM 768 CA GLN A 48 -7.174 -4.935 1.350 1.00 0.00 C ATOM 769 C GLN A 48 -7.400 -4.501 2.812 1.00 0.00 C ATOM 770 O GLN A 48 -8.131 -3.558 3.109 1.00 0.00 O ATOM 771 CB GLN A 48 -7.597 -6.432 1.100 1.00 0.00 C ATOM 772 CG GLN A 48 -7.759 -6.805 -0.407 1.00 0.00 C ATOM 773 CD GLN A 48 -8.027 -8.296 -0.664 1.00 0.00 C ATOM 774 OE1 GLN A 48 -9.006 -8.652 -1.302 1.00 0.00 O ATOM 775 NE2 GLN A 48 -7.164 -9.234 -0.215 1.00 0.00 N ATOM 0 H GLN A 48 -5.332 -5.612 0.675 1.00 0.00 H new ATOM 0 HA GLN A 48 -7.824 -4.271 0.780 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -6.851 -7.089 1.548 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -8.539 -6.623 1.614 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -8.579 -6.223 -0.827 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -6.855 -6.513 -0.941 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -6.341 -8.956 0.319 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -7.336 -10.220 -0.411 1.00 0.00 H new ATOM 784 N THR A 49 -6.719 -5.184 3.761 1.00 0.00 N ATOM 785 CA THR A 49 -6.737 -4.926 5.196 1.00 0.00 C ATOM 786 C THR A 49 -5.306 -4.644 5.628 1.00 0.00 C ATOM 787 O THR A 49 -4.353 -4.858 4.879 1.00 0.00 O ATOM 788 CB THR A 49 -7.325 -6.091 6.023 1.00 0.00 C ATOM 789 OG1 THR A 49 -6.739 -7.361 5.736 1.00 0.00 O ATOM 790 CG2 THR A 49 -8.823 -6.214 5.710 1.00 0.00 C ATOM 0 H THR A 49 -6.114 -5.969 3.520 1.00 0.00 H new ATOM 0 HA THR A 49 -7.391 -4.074 5.384 1.00 0.00 H new ATOM 0 HB THR A 49 -7.120 -5.852 7.066 1.00 0.00 H new ATOM 0 HG1 THR A 49 -7.157 -8.048 6.296 1.00 0.00 H new ATOM 0 HG21 THR A 49 -9.249 -7.034 6.288 1.00 0.00 H new ATOM 0 HG22 THR A 49 -9.327 -5.284 5.973 1.00 0.00 H new ATOM 0 HG23 THR A 49 -8.957 -6.412 4.647 1.00 0.00 H new ATOM 798 N ILE A 50 -5.105 -4.209 6.904 1.00 0.00 N ATOM 799 CA ILE A 50 -3.827 -3.896 7.558 1.00 0.00 C ATOM 800 C ILE A 50 -2.796 -5.020 7.652 1.00 0.00 C ATOM 801 O ILE A 50 -1.592 -4.778 7.668 1.00 0.00 O ATOM 802 CB ILE A 50 -4.080 -3.212 8.908 1.00 0.00 C ATOM 803 CG1 ILE A 50 -2.806 -2.579 9.536 1.00 0.00 C ATOM 804 CG2 ILE A 50 -4.894 -4.109 9.880 1.00 0.00 C ATOM 805 CD1 ILE A 50 -3.111 -1.555 10.638 1.00 0.00 C ATOM 0 H ILE A 50 -5.893 -4.062 7.535 1.00 0.00 H new ATOM 0 HA ILE A 50 -3.332 -3.205 6.876 1.00 0.00 H new ATOM 0 HB ILE A 50 -4.720 -2.355 8.699 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -2.182 -3.371 9.950 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -2.226 -2.094 8.751 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -5.047 -3.581 10.821 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -5.861 -4.344 9.435 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -4.347 -5.033 10.067 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -2.177 -1.154 11.031 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -3.709 -0.743 10.225 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -3.664 -2.040 11.442 1.00 0.00 H new ATOM 817 N GLY A 51 -3.246 -6.296 7.643 1.00 0.00 N ATOM 818 CA GLY A 51 -2.389 -7.476 7.606 1.00 0.00 C ATOM 819 C GLY A 51 -1.989 -7.987 6.229 1.00 0.00 C ATOM 820 O GLY A 51 -0.995 -8.700 6.123 1.00 0.00 O ATOM 0 H GLY A 51 -4.240 -6.526 7.662 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -1.479 -7.254 8.164 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -2.898 -8.283 8.134 1.00 0.00 H new ATOM 824 N GLU A 52 -2.694 -7.588 5.114 1.00 0.00 N ATOM 825 CA GLU A 52 -2.363 -7.904 3.701 1.00 0.00 C ATOM 826 C GLU A 52 -1.115 -7.176 3.232 1.00 0.00 C ATOM 827 O GLU A 52 -0.298 -7.710 2.484 1.00 0.00 O ATOM 828 CB GLU A 52 -3.506 -7.545 2.685 1.00 0.00 C ATOM 829 CG GLU A 52 -3.159 -7.693 1.152 1.00 0.00 C ATOM 830 CD GLU A 52 -2.751 -9.131 0.812 1.00 0.00 C ATOM 831 OE1 GLU A 52 -3.644 -9.992 1.035 1.00 0.00 O ATOM 832 OE2 GLU A 52 -1.602 -9.398 0.367 1.00 0.00 O ATOM 0 H GLU A 52 -3.536 -7.018 5.193 1.00 0.00 H new ATOM 0 HA GLU A 52 -2.212 -8.983 3.706 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -4.367 -8.178 2.902 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -3.813 -6.515 2.867 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -4.022 -7.406 0.552 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -2.349 -7.011 0.892 1.00 0.00 H new ATOM 839 N CYS A 53 -0.931 -5.930 3.749 1.00 0.00 N ATOM 840 CA CYS A 53 0.208 -5.022 3.566 1.00 0.00 C ATOM 841 C CYS A 53 1.610 -5.644 3.763 1.00 0.00 C ATOM 842 O CYS A 53 2.569 -5.467 3.016 1.00 0.00 O ATOM 843 CB CYS A 53 0.015 -3.881 4.624 1.00 0.00 C ATOM 844 SG CYS A 53 1.193 -2.520 4.529 1.00 0.00 S ATOM 0 H CYS A 53 -1.640 -5.512 4.352 1.00 0.00 H new ATOM 0 HA CYS A 53 0.199 -4.693 2.527 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -0.991 -3.475 4.514 1.00 0.00 H new ATOM 0 HB3 CYS A 53 0.075 -4.320 5.620 1.00 0.00 H new ATOM 849 N ARG A 54 1.653 -6.425 4.844 1.00 0.00 N ATOM 850 CA ARG A 54 2.747 -7.193 5.425 1.00 0.00 C ATOM 851 C ARG A 54 3.164 -8.481 4.706 1.00 0.00 C ATOM 852 O ARG A 54 4.323 -8.894 4.773 1.00 0.00 O ATOM 853 CB ARG A 54 2.276 -7.524 6.845 1.00 0.00 C ATOM 854 CG ARG A 54 2.319 -6.318 7.800 1.00 0.00 C ATOM 855 CD ARG A 54 1.099 -6.306 8.715 1.00 0.00 C ATOM 856 NE ARG A 54 1.070 -7.613 9.443 1.00 0.00 N ATOM 857 CZ ARG A 54 1.232 -7.780 10.753 1.00 0.00 C ATOM 858 NH1 ARG A 54 1.532 -6.802 11.601 1.00 0.00 N ATOM 859 NH2 ARG A 54 1.102 -9.015 11.209 1.00 0.00 N ATOM 0 H ARG A 54 0.808 -6.546 5.402 1.00 0.00 H new ATOM 0 HA ARG A 54 3.649 -6.585 5.357 1.00 0.00 H new ATOM 0 HB2 ARG A 54 1.257 -7.907 6.802 1.00 0.00 H new ATOM 0 HB3 ARG A 54 2.899 -8.321 7.250 1.00 0.00 H new ATOM 0 HG2 ARG A 54 3.228 -6.356 8.400 1.00 0.00 H new ATOM 0 HG3 ARG A 54 2.356 -5.394 7.224 1.00 0.00 H new ATOM 0 HD2 ARG A 54 1.156 -5.476 9.419 1.00 0.00 H new ATOM 0 HD3 ARG A 54 0.186 -6.170 8.135 1.00 0.00 H new ATOM 0 HE ARG A 54 0.912 -8.452 8.884 1.00 0.00 H new ATOM 0 HH11 ARG A 54 1.653 -5.849 11.258 1.00 0.00 H new ATOM 0 HH12 ARG A 54 1.641 -7.004 12.595 1.00 0.00 H new ATOM 0 HH21 ARG A 54 0.889 -9.777 10.565 1.00 0.00 H new ATOM 0 HH22 ARG A 54 1.215 -9.206 12.205 1.00 0.00 H new ATOM 873 N LYS A 55 2.236 -9.140 3.954 1.00 0.00 N ATOM 874 CA LYS A 55 2.468 -10.391 3.207 1.00 0.00 C ATOM 875 C LYS A 55 3.168 -10.212 1.851 1.00 0.00 C ATOM 876 O LYS A 55 3.644 -11.160 1.231 1.00 0.00 O ATOM 877 CB LYS A 55 1.148 -11.199 3.016 1.00 0.00 C ATOM 878 CG LYS A 55 0.544 -11.731 4.329 1.00 0.00 C ATOM 879 CD LYS A 55 0.253 -13.234 4.258 1.00 0.00 C ATOM 880 CE LYS A 55 -0.339 -13.803 5.548 1.00 0.00 C ATOM 881 NZ LYS A 55 -1.706 -13.276 5.762 1.00 0.00 N ATOM 0 H LYS A 55 1.281 -8.797 3.854 1.00 0.00 H new ATOM 0 HA LYS A 55 3.159 -10.953 3.835 1.00 0.00 H new ATOM 0 HB2 LYS A 55 0.413 -10.564 2.521 1.00 0.00 H new ATOM 0 HB3 LYS A 55 1.342 -12.040 2.350 1.00 0.00 H new ATOM 0 HG2 LYS A 55 1.232 -11.533 5.151 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.378 -11.193 4.548 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -0.438 -13.424 3.436 1.00 0.00 H new ATOM 0 HD3 LYS A 55 1.177 -13.764 4.027 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.366 -14.891 5.495 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.296 -13.541 6.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -2.135 -13.747 6.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -1.660 -12.251 5.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -2.285 -13.459 4.918 1.00 0.00 H new ATOM 895 N LYS A 56 3.276 -8.953 1.374 1.00 0.00 N ATOM 896 CA LYS A 56 3.979 -8.539 0.178 1.00 0.00 C ATOM 897 C LYS A 56 5.320 -7.883 0.573 1.00 0.00 C ATOM 898 O LYS A 56 6.289 -7.899 -0.190 1.00 0.00 O ATOM 899 CB LYS A 56 3.030 -7.604 -0.669 1.00 0.00 C ATOM 900 CG LYS A 56 2.328 -8.358 -1.827 1.00 0.00 C ATOM 901 CD LYS A 56 1.358 -7.555 -2.751 1.00 0.00 C ATOM 902 CE LYS A 56 -0.137 -7.660 -2.345 1.00 0.00 C ATOM 903 NZ LYS A 56 -0.640 -9.033 -2.589 1.00 0.00 N ATOM 0 H LYS A 56 2.843 -8.165 1.855 1.00 0.00 H new ATOM 0 HA LYS A 56 4.233 -9.389 -0.456 1.00 0.00 H new ATOM 0 HB2 LYS A 56 2.275 -7.169 -0.014 1.00 0.00 H new ATOM 0 HB3 LYS A 56 3.611 -6.778 -1.078 1.00 0.00 H new ATOM 0 HG2 LYS A 56 3.102 -8.795 -2.457 1.00 0.00 H new ATOM 0 HG3 LYS A 56 1.766 -9.185 -1.393 1.00 0.00 H new ATOM 0 HD2 LYS A 56 1.652 -6.506 -2.744 1.00 0.00 H new ATOM 0 HD3 LYS A 56 1.471 -7.911 -3.775 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -0.254 -7.404 -1.292 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -0.727 -6.942 -2.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.383 -9.006 -3.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 0.142 -9.636 -2.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -1.032 -9.421 -1.707 1.00 0.00 H new ATOM 917 N CYS A 57 5.399 -7.256 1.783 1.00 0.00 N ATOM 918 CA CYS A 57 6.538 -6.429 2.187 1.00 0.00 C ATOM 919 C CYS A 57 7.259 -6.731 3.492 1.00 0.00 C ATOM 920 O CYS A 57 8.129 -5.953 3.858 1.00 0.00 O ATOM 921 CB CYS A 57 6.070 -4.969 2.304 1.00 0.00 C ATOM 922 SG CYS A 57 5.896 -4.301 0.666 1.00 0.00 S ATOM 0 H CYS A 57 4.668 -7.320 2.492 1.00 0.00 H new ATOM 0 HA CYS A 57 7.262 -6.651 1.403 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.121 -4.917 2.837 1.00 0.00 H new ATOM 0 HB3 CYS A 57 6.790 -4.385 2.877 1.00 0.00 H new ATOM 927 N LEU A 58 6.993 -7.812 4.256 1.00 0.00 N ATOM 928 CA LEU A 58 7.822 -8.084 5.447 1.00 0.00 C ATOM 929 C LEU A 58 8.246 -9.539 5.566 1.00 0.00 C ATOM 930 O LEU A 58 9.130 -9.856 6.357 1.00 0.00 O ATOM 931 CB LEU A 58 7.184 -7.588 6.785 1.00 0.00 C ATOM 932 CG LEU A 58 7.463 -6.112 7.119 1.00 0.00 C ATOM 933 CD1 LEU A 58 6.721 -5.694 8.402 1.00 0.00 C ATOM 934 CD2 LEU A 58 8.947 -5.746 7.278 1.00 0.00 C ATOM 0 H LEU A 58 6.245 -8.483 4.081 1.00 0.00 H new ATOM 0 HA LEU A 58 8.721 -7.491 5.281 1.00 0.00 H new ATOM 0 HB2 LEU A 58 6.106 -7.738 6.736 1.00 0.00 H new ATOM 0 HB3 LEU A 58 7.555 -8.208 7.601 1.00 0.00 H new ATOM 0 HG LEU A 58 7.097 -5.568 6.248 1.00 0.00 H new ATOM 0 HD11 LEU A 58 6.932 -4.647 8.620 1.00 0.00 H new ATOM 0 HD12 LEU A 58 5.648 -5.826 8.261 1.00 0.00 H new ATOM 0 HD13 LEU A 58 7.057 -6.313 9.234 1.00 0.00 H new ATOM 0 HD21 LEU A 58 9.037 -4.685 7.512 1.00 0.00 H new ATOM 0 HD22 LEU A 58 9.382 -6.334 8.086 1.00 0.00 H new ATOM 0 HD23 LEU A 58 9.476 -5.959 6.349 1.00 0.00 H new ATOM 946 N GLY A 59 7.599 -10.468 4.811 1.00 0.00 N ATOM 947 CA GLY A 59 7.709 -11.926 4.878 1.00 0.00 C ATOM 948 C GLY A 59 6.949 -12.520 6.029 1.00 0.00 C ATOM 949 O GLY A 59 7.531 -13.189 6.876 1.00 0.00 O ATOM 0 H GLY A 59 6.939 -10.180 4.088 1.00 0.00 H new ATOM 0 HA2 GLY A 59 7.341 -12.356 3.946 1.00 0.00 H new ATOM 0 HA3 GLY A 59 8.760 -12.202 4.963 1.00 0.00 H new ATOM 953 N LYS A 60 5.631 -12.266 6.096 1.00 0.00 N ATOM 954 CA LYS A 60 4.793 -12.704 7.186 1.00 0.00 C ATOM 955 C LYS A 60 3.367 -12.941 6.625 1.00 0.00 C ATOM 956 O LYS A 60 2.374 -12.696 7.360 1.00 0.00 O ATOM 957 CB LYS A 60 4.819 -11.667 8.348 1.00 0.00 C ATOM 958 CG LYS A 60 4.728 -10.192 7.912 1.00 0.00 C ATOM 959 CD LYS A 60 4.585 -9.212 9.087 1.00 0.00 C ATOM 960 CE LYS A 60 5.763 -9.167 10.055 1.00 0.00 C ATOM 961 NZ LYS A 60 5.539 -8.117 11.075 1.00 0.00 N ATOM 962 OXT LYS A 60 3.254 -13.435 5.469 1.00 0.00 O ATOM 0 H LYS A 60 5.128 -11.744 5.379 1.00 0.00 H new ATOM 0 HA LYS A 60 5.162 -13.638 7.611 1.00 0.00 H new ATOM 0 HB2 LYS A 60 3.991 -11.881 9.024 1.00 0.00 H new ATOM 0 HB3 LYS A 60 5.739 -11.805 8.917 1.00 0.00 H new ATOM 0 HG2 LYS A 60 5.620 -9.935 7.341 1.00 0.00 H new ATOM 0 HG3 LYS A 60 3.876 -10.071 7.243 1.00 0.00 H new ATOM 0 HD2 LYS A 60 4.430 -8.211 8.685 1.00 0.00 H new ATOM 0 HD3 LYS A 60 3.687 -9.473 9.647 1.00 0.00 H new ATOM 0 HE2 LYS A 60 5.884 -10.136 10.539 1.00 0.00 H new ATOM 0 HE3 LYS A 60 6.685 -8.966 9.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 6.346 -8.092 11.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 5.445 -7.193 10.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 4.669 -8.327 11.604 1.00 0.00 H new