USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 316 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 Single : A 1 GLU N :NH3+ -114:sc= 1.18 (180deg=0.372) USER MOD Single : A 6 LYS NZ :NH3+ 151:sc= -0.136 (180deg=-0.733) USER MOD Single : A 8 LYS NZ :NH3+ -152:sc= -0.0845 (180deg=-0.738) USER MOD Single : A 12 ASN : amide:sc= -1.37 K(o=-1.4,f=-4.9!) USER MOD Single : A 14 HIS : no HE2:sc= -1.53 K(o=-1.5,f=-5.9!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 127:sc= -2.91 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= -1.58 USER MOD Single : A 39 LYS NZ :NH3+ -146:sc= -0.144 (180deg=-1.02) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -12.593 -2.711 13.077 1.00 1.00 N ATOM 2 CA GLU A 1 -11.181 -3.108 13.316 1.00 1.00 C ATOM 3 C GLU A 1 -10.216 -2.156 12.619 1.00 1.00 C ATOM 4 O GLU A 1 -10.332 -1.904 11.420 1.00 1.00 O ATOM 5 CB GLU A 1 -10.982 -4.534 12.799 1.00 1.00 C ATOM 6 CG GLU A 1 -11.713 -5.581 13.610 1.00 1.00 C ATOM 7 CD GLU A 1 -13.083 -5.906 13.051 1.00 1.00 C ATOM 8 OE1 GLU A 1 -13.872 -4.962 12.834 1.00 1.00 O ATOM 9 OE2 GLU A 1 -13.367 -7.101 12.834 1.00 1.00 O ATOM 0 H1 GLU A 1 -13.026 -2.411 13.974 1.00 1.00 H new ATOM 0 H2 GLU A 1 -12.622 -1.923 12.398 1.00 1.00 H new ATOM 0 H3 GLU A 1 -13.121 -3.520 12.691 1.00 1.00 H new ATOM 0 HA GLU A 1 -10.972 -3.063 14.385 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -11.320 -4.587 11.764 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -9.917 -4.766 12.798 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -11.114 -6.491 13.644 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -11.818 -5.230 14.637 1.00 1.00 H new ATOM 18 N ASP A 2 -9.261 -1.627 13.380 1.00 1.00 N ATOM 19 CA ASP A 2 -8.275 -0.707 12.836 1.00 1.00 C ATOM 20 C ASP A 2 -7.462 -1.364 11.727 1.00 1.00 C ATOM 21 O ASP A 2 -6.592 -2.190 11.991 1.00 1.00 O ATOM 22 CB ASP A 2 -7.342 -0.211 13.942 1.00 1.00 C ATOM 23 CG ASP A 2 -6.455 0.928 13.481 1.00 1.00 C ATOM 24 OD1 ASP A 2 -6.996 1.997 13.132 1.00 1.00 O ATOM 25 OD2 ASP A 2 -5.218 0.750 13.470 1.00 1.00 O ATOM 0 H ASP A 2 -9.152 -1.822 14.375 1.00 1.00 H new ATOM 0 HA ASP A 2 -8.810 0.143 12.411 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -7.936 0.117 14.795 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -6.719 -1.037 14.286 1.00 1.00 H new ATOM 30 N CYS A 3 -7.750 -0.987 10.486 1.00 1.00 N ATOM 31 CA CYS A 3 -7.049 -1.539 9.336 1.00 1.00 C ATOM 32 C CYS A 3 -5.607 -1.041 9.288 1.00 1.00 C ATOM 33 O CYS A 3 -5.186 -0.253 10.133 1.00 1.00 O ATOM 34 CB CYS A 3 -7.774 -1.163 8.043 1.00 1.00 C ATOM 35 SG CYS A 3 -8.876 -2.465 7.405 1.00 1.00 S ATOM 0 H CYS A 3 -8.466 -0.299 10.252 1.00 1.00 H new ATOM 0 HA CYS A 3 -7.037 -2.624 9.435 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -8.359 -0.259 8.216 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -7.033 -0.922 7.280 1.00 1.00 H new ATOM 40 N ILE A 4 -4.854 -1.505 8.297 1.00 1.00 N ATOM 41 CA ILE A 4 -3.461 -1.105 8.145 1.00 1.00 C ATOM 42 C ILE A 4 -3.357 0.350 7.711 1.00 1.00 C ATOM 43 O ILE A 4 -4.303 0.914 7.164 1.00 1.00 O ATOM 44 CB ILE A 4 -2.720 -1.989 7.125 1.00 1.00 C ATOM 45 CG1 ILE A 4 -3.339 -1.846 5.733 1.00 1.00 C ATOM 46 CG2 ILE A 4 -2.743 -3.442 7.572 1.00 1.00 C ATOM 47 CD1 ILE A 4 -2.837 -0.646 4.965 1.00 1.00 C ATOM 0 H ILE A 4 -5.185 -2.158 7.587 1.00 1.00 H new ATOM 0 HA ILE A 4 -2.991 -1.229 9.121 1.00 1.00 H new ATOM 0 HB ILE A 4 -1.683 -1.657 7.071 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -3.130 -2.748 5.158 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -4.422 -1.775 5.832 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -2.216 -4.056 6.842 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -2.254 -3.532 8.542 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -3.776 -3.781 7.653 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -3.320 -0.611 3.989 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -3.070 0.264 5.518 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -1.758 -0.724 4.833 1.00 1.00 H new ATOM 59 N PRO A 5 -2.195 0.984 7.950 1.00 1.00 N ATOM 60 CA PRO A 5 -1.971 2.382 7.577 1.00 1.00 C ATOM 61 C PRO A 5 -2.090 2.604 6.073 1.00 1.00 C ATOM 62 O PRO A 5 -1.125 2.432 5.333 1.00 1.00 O ATOM 63 CB PRO A 5 -0.536 2.663 8.044 1.00 1.00 C ATOM 64 CG PRO A 5 -0.217 1.583 9.015 1.00 1.00 C ATOM 65 CD PRO A 5 -1.017 0.389 8.597 1.00 1.00 C ATOM 0 HA PRO A 5 -2.713 3.042 8.027 1.00 1.00 H new ATOM 0 HB2 PRO A 5 0.159 2.654 7.204 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -0.460 3.645 8.510 1.00 1.00 H new ATOM 0 HG2 PRO A 5 0.849 1.358 9.009 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -0.473 1.886 10.030 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -0.460 -0.249 7.911 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -1.295 -0.228 9.451 1.00 1.00 H new ATOM 73 N LYS A 6 -3.283 2.985 5.627 1.00 1.00 N ATOM 74 CA LYS A 6 -3.527 3.228 4.209 1.00 1.00 C ATOM 75 C LYS A 6 -2.647 4.363 3.695 1.00 1.00 C ATOM 76 O LYS A 6 -2.345 5.308 4.423 1.00 1.00 O ATOM 77 CB LYS A 6 -5.000 3.565 3.976 1.00 1.00 C ATOM 78 CG LYS A 6 -5.959 2.527 4.535 1.00 1.00 C ATOM 79 CD LYS A 6 -7.321 3.130 4.834 1.00 1.00 C ATOM 80 CE LYS A 6 -8.281 2.942 3.670 1.00 1.00 C ATOM 81 NZ LYS A 6 -8.544 1.503 3.389 1.00 1.00 N ATOM 0 H LYS A 6 -4.095 3.132 6.226 1.00 1.00 H new ATOM 0 HA LYS A 6 -3.277 2.320 3.660 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -5.219 4.531 4.430 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -5.175 3.669 2.905 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -6.070 1.711 3.821 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -5.542 2.098 5.446 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -7.737 2.666 5.729 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -7.210 4.193 5.048 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -9.222 3.446 3.891 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -7.868 3.415 2.779 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -9.495 1.397 2.982 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -7.837 1.146 2.714 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -8.483 0.960 4.274 1.00 1.00 H new ATOM 95 N TRP A 7 -2.238 4.263 2.435 1.00 1.00 N ATOM 96 CA TRP A 7 -1.392 5.284 1.822 1.00 1.00 C ATOM 97 C TRP A 7 -0.058 5.399 2.549 1.00 1.00 C ATOM 98 O TRP A 7 0.468 6.499 2.728 1.00 1.00 O ATOM 99 CB TRP A 7 -2.105 6.638 1.826 1.00 1.00 C ATOM 100 CG TRP A 7 -3.492 6.582 1.262 1.00 1.00 C ATOM 101 CD1 TRP A 7 -4.620 6.158 1.901 1.00 1.00 C ATOM 102 CD2 TRP A 7 -3.901 6.965 -0.052 1.00 1.00 C ATOM 103 NE1 TRP A 7 -5.706 6.252 1.066 1.00 1.00 N ATOM 104 CE2 TRP A 7 -5.287 6.745 -0.141 1.00 1.00 C ATOM 105 CE3 TRP A 7 -3.225 7.472 -1.166 1.00 1.00 C ATOM 106 CZ2 TRP A 7 -6.011 7.016 -1.300 1.00 1.00 C ATOM 107 CZ3 TRP A 7 -3.944 7.741 -2.316 1.00 1.00 C ATOM 108 CH2 TRP A 7 -5.326 7.511 -2.374 1.00 1.00 C ATOM 0 H TRP A 7 -2.477 3.487 1.818 1.00 1.00 H new ATOM 0 HA TRP A 7 -1.198 4.985 0.792 1.00 1.00 H new ATOM 0 HB2 TRP A 7 -2.151 7.013 2.848 1.00 1.00 H new ATOM 0 HB3 TRP A 7 -1.516 7.352 1.251 1.00 1.00 H new ATOM 0 HD1 TRP A 7 -4.654 5.799 2.919 1.00 1.00 H new ATOM 0 HE1 TRP A 7 -6.664 5.997 1.305 1.00 1.00 H new ATOM 0 HE3 TRP A 7 -2.160 7.650 -1.129 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 -7.076 6.841 -1.348 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 -3.433 8.134 -3.183 1.00 1.00 H new ATOM 0 HH2 TRP A 7 -5.860 7.730 -3.287 1.00 1.00 H new ATOM 119 N LYS A 8 0.479 4.260 2.967 1.00 1.00 N ATOM 120 CA LYS A 8 1.755 4.236 3.672 1.00 1.00 C ATOM 121 C LYS A 8 2.691 3.194 3.067 1.00 1.00 C ATOM 122 O LYS A 8 2.361 2.554 2.068 1.00 1.00 O ATOM 123 CB LYS A 8 1.534 3.939 5.157 1.00 1.00 C ATOM 124 CG LYS A 8 0.737 5.014 5.878 1.00 1.00 C ATOM 125 CD LYS A 8 1.581 6.247 6.151 1.00 1.00 C ATOM 126 CE LYS A 8 1.341 6.788 7.550 1.00 1.00 C ATOM 127 NZ LYS A 8 -0.103 6.861 7.877 1.00 1.00 N ATOM 0 H LYS A 8 0.053 3.343 2.831 1.00 1.00 H new ATOM 0 HA LYS A 8 2.218 5.217 3.569 1.00 1.00 H new ATOM 0 HB2 LYS A 8 1.015 2.986 5.255 1.00 1.00 H new ATOM 0 HB3 LYS A 8 2.502 3.827 5.645 1.00 1.00 H new ATOM 0 HG2 LYS A 8 -0.129 5.291 5.276 1.00 1.00 H new ATOM 0 HG3 LYS A 8 0.357 4.617 6.819 1.00 1.00 H new ATOM 0 HD2 LYS A 8 2.636 6.001 6.031 1.00 1.00 H new ATOM 0 HD3 LYS A 8 1.348 7.018 5.417 1.00 1.00 H new ATOM 0 HE2 LYS A 8 1.845 6.151 8.277 1.00 1.00 H new ATOM 0 HE3 LYS A 8 1.783 7.781 7.636 1.00 1.00 H new ATOM 0 HZ1 LYS A 8 -0.264 7.621 8.568 1.00 1.00 H new ATOM 0 HZ2 LYS A 8 -0.645 7.058 7.012 1.00 1.00 H new ATOM 0 HZ3 LYS A 8 -0.414 5.954 8.281 1.00 1.00 H new ATOM 141 N GLY A 9 3.857 3.028 3.681 1.00 1.00 N ATOM 142 CA GLY A 9 4.823 2.063 3.194 1.00 1.00 C ATOM 143 C GLY A 9 4.248 0.666 3.085 1.00 1.00 C ATOM 144 O GLY A 9 3.040 0.473 3.226 1.00 1.00 O ATOM 0 H GLY A 9 4.150 3.546 4.509 1.00 1.00 H new ATOM 0 HA2 GLY A 9 5.186 2.380 2.216 1.00 1.00 H new ATOM 0 HA3 GLY A 9 5.683 2.046 3.863 1.00 1.00 H new ATOM 148 N CYS A 10 5.111 -0.312 2.833 1.00 1.00 N ATOM 149 CA CYS A 10 4.674 -1.690 2.705 1.00 1.00 C ATOM 150 C CYS A 10 5.246 -2.567 3.817 1.00 1.00 C ATOM 151 O CYS A 10 4.917 -3.745 3.913 1.00 1.00 O ATOM 152 CB CYS A 10 5.084 -2.251 1.342 1.00 1.00 C ATOM 153 SG CYS A 10 3.824 -2.047 0.047 1.00 1.00 S ATOM 0 H CYS A 10 6.114 -0.173 2.714 1.00 1.00 H new ATOM 0 HA CYS A 10 3.587 -1.700 2.791 1.00 1.00 H new ATOM 0 HB2 CYS A 10 6.003 -1.761 1.021 1.00 1.00 H new ATOM 0 HB3 CYS A 10 5.310 -3.312 1.451 1.00 1.00 H new ATOM 158 N VAL A 11 6.108 -1.990 4.651 1.00 1.00 N ATOM 159 CA VAL A 11 6.721 -2.729 5.751 1.00 1.00 C ATOM 160 C VAL A 11 5.691 -3.096 6.818 1.00 1.00 C ATOM 161 O VAL A 11 5.785 -2.656 7.964 1.00 1.00 O ATOM 162 CB VAL A 11 7.859 -1.930 6.403 1.00 1.00 C ATOM 163 CG1 VAL A 11 8.630 -2.793 7.390 1.00 1.00 C ATOM 164 CG2 VAL A 11 8.789 -1.361 5.343 1.00 1.00 C ATOM 0 H VAL A 11 6.397 -1.014 4.586 1.00 1.00 H new ATOM 0 HA VAL A 11 7.131 -3.643 5.321 1.00 1.00 H new ATOM 0 HB VAL A 11 7.419 -1.099 6.954 1.00 1.00 H new ATOM 0 HG11 VAL A 11 9.431 -2.205 7.839 1.00 1.00 H new ATOM 0 HG12 VAL A 11 7.955 -3.144 8.171 1.00 1.00 H new ATOM 0 HG13 VAL A 11 9.057 -3.649 6.868 1.00 1.00 H new ATOM 0 HG21 VAL A 11 9.589 -0.798 5.825 1.00 1.00 H new ATOM 0 HG22 VAL A 11 9.219 -2.176 4.761 1.00 1.00 H new ATOM 0 HG23 VAL A 11 8.227 -0.700 4.683 1.00 1.00 H new ATOM 174 N ASN A 12 4.711 -3.910 6.432 1.00 1.00 N ATOM 175 CA ASN A 12 3.658 -4.351 7.342 1.00 1.00 C ATOM 176 C ASN A 12 2.608 -5.157 6.586 1.00 1.00 C ATOM 177 O ASN A 12 1.577 -4.625 6.180 1.00 1.00 O ATOM 178 CB ASN A 12 2.993 -3.154 8.030 1.00 1.00 C ATOM 179 CG ASN A 12 2.006 -3.575 9.100 1.00 1.00 C ATOM 180 OD1 ASN A 12 1.837 -4.766 9.371 1.00 1.00 O ATOM 181 ND2 ASN A 12 1.349 -2.600 9.716 1.00 1.00 N ATOM 0 H ASN A 12 4.625 -4.280 5.485 1.00 1.00 H new ATOM 0 HA ASN A 12 4.115 -4.982 8.105 1.00 1.00 H new ATOM 0 HB2 ASN A 12 3.761 -2.523 8.477 1.00 1.00 H new ATOM 0 HB3 ASN A 12 2.478 -2.549 7.283 1.00 1.00 H new ATOM 0 HD21 ASN A 12 0.672 -2.823 10.446 1.00 1.00 H new ATOM 0 HD22 ASN A 12 1.521 -1.628 9.459 1.00 1.00 H new ATOM 188 N ARG A 13 2.887 -6.442 6.395 1.00 1.00 N ATOM 189 CA ARG A 13 1.973 -7.325 5.679 1.00 1.00 C ATOM 190 C ARG A 13 1.949 -6.977 4.200 1.00 1.00 C ATOM 191 O ARG A 13 1.011 -6.351 3.705 1.00 1.00 O ATOM 192 CB ARG A 13 0.570 -7.239 6.273 1.00 1.00 C ATOM 193 CG ARG A 13 0.570 -7.308 7.786 1.00 1.00 C ATOM 194 CD ARG A 13 1.114 -8.636 8.282 1.00 1.00 C ATOM 195 NE ARG A 13 0.424 -9.744 7.728 1.00 1.00 N ATOM 196 CZ ARG A 13 0.797 -10.988 7.924 1.00 1.00 C ATOM 197 NH1 ARG A 13 1.775 -11.300 8.764 1.00 1.00 N ATOM 198 NH2 ARG A 13 0.176 -11.904 7.265 1.00 1.00 N ATOM 0 H ARG A 13 3.739 -6.895 6.726 1.00 1.00 H new ATOM 0 HA ARG A 13 2.328 -8.350 5.786 1.00 1.00 H new ATOM 0 HB2 ARG A 13 0.102 -6.307 5.956 1.00 1.00 H new ATOM 0 HB3 ARG A 13 -0.038 -8.052 5.876 1.00 1.00 H new ATOM 0 HG2 ARG A 13 1.172 -6.494 8.188 1.00 1.00 H new ATOM 0 HG3 ARG A 13 -0.445 -7.168 8.158 1.00 1.00 H new ATOM 0 HD2 ARG A 13 2.172 -8.708 8.031 1.00 1.00 H new ATOM 0 HD3 ARG A 13 1.041 -8.672 9.369 1.00 1.00 H new ATOM 0 HE ARG A 13 -0.399 -9.567 7.152 1.00 1.00 H new ATOM 0 HH11 ARG A 13 2.259 -10.564 9.279 1.00 1.00 H new ATOM 0 HH12 ARG A 13 2.043 -12.275 8.895 1.00 1.00 H new ATOM 0 HH21 ARG A 13 -0.573 -11.650 6.621 1.00 1.00 H new ATOM 0 HH22 ARG A 13 0.434 -12.883 7.387 1.00 1.00 H new ATOM 212 N HIS A 14 2.999 -7.387 3.505 1.00 1.00 N ATOM 213 CA HIS A 14 3.140 -7.132 2.076 1.00 1.00 C ATOM 214 C HIS A 14 2.176 -7.992 1.260 1.00 1.00 C ATOM 215 O HIS A 14 2.580 -8.667 0.313 1.00 1.00 O ATOM 216 CB HIS A 14 4.580 -7.399 1.615 1.00 1.00 C ATOM 217 CG HIS A 14 5.618 -7.152 2.669 1.00 1.00 C ATOM 218 ND1 HIS A 14 5.476 -6.203 3.659 1.00 1.00 N ATOM 219 CD2 HIS A 14 6.818 -7.742 2.887 1.00 1.00 C ATOM 220 CE1 HIS A 14 6.543 -6.218 4.437 1.00 1.00 C ATOM 221 NE2 HIS A 14 7.371 -7.143 3.990 1.00 1.00 N ATOM 0 H HIS A 14 3.777 -7.905 3.913 1.00 1.00 H new ATOM 0 HA HIS A 14 2.898 -6.083 1.908 1.00 1.00 H new ATOM 0 HB2 HIS A 14 4.657 -8.434 1.281 1.00 1.00 H new ATOM 0 HB3 HIS A 14 4.797 -6.768 0.753 1.00 1.00 H new ATOM 0 HD1 HIS A 14 4.672 -5.586 3.773 1.00 1.00 H new ATOM 0 HD2 HIS A 14 7.257 -8.536 2.301 1.00 1.00 H new ATOM 0 HE1 HIS A 14 6.710 -5.581 5.293 1.00 1.00 H new ATOM 230 N GLY A 15 0.903 -7.961 1.632 1.00 1.00 N ATOM 231 CA GLY A 15 -0.093 -8.742 0.920 1.00 1.00 C ATOM 232 C GLY A 15 -1.379 -8.897 1.702 1.00 1.00 C ATOM 233 O GLY A 15 -2.447 -9.070 1.119 1.00 1.00 O ATOM 0 H GLY A 15 0.542 -7.411 2.411 1.00 1.00 H new ATOM 0 HA2 GLY A 15 -0.309 -8.264 -0.036 1.00 1.00 H new ATOM 0 HA3 GLY A 15 0.314 -9.728 0.699 1.00 1.00 H new ATOM 237 N ASP A 16 -1.278 -8.838 3.026 1.00 1.00 N ATOM 238 CA ASP A 16 -2.440 -8.976 3.889 1.00 1.00 C ATOM 239 C ASP A 16 -3.008 -7.610 4.264 1.00 1.00 C ATOM 240 O ASP A 16 -3.631 -7.454 5.314 1.00 1.00 O ATOM 241 CB ASP A 16 -2.058 -9.744 5.152 1.00 1.00 C ATOM 242 CG ASP A 16 -2.441 -11.210 5.075 1.00 1.00 C ATOM 243 OD1 ASP A 16 -3.603 -11.536 5.400 1.00 1.00 O ATOM 244 OD2 ASP A 16 -1.584 -12.028 4.692 1.00 1.00 O ATOM 0 H ASP A 16 -0.399 -8.695 3.524 1.00 1.00 H new ATOM 0 HA ASP A 16 -3.207 -9.528 3.346 1.00 1.00 H new ATOM 0 HB2 ASP A 16 -0.983 -9.660 5.314 1.00 1.00 H new ATOM 0 HB3 ASP A 16 -2.547 -9.288 6.013 1.00 1.00 H new ATOM 249 N CYS A 17 -2.788 -6.624 3.401 1.00 1.00 N ATOM 250 CA CYS A 17 -3.276 -5.267 3.640 1.00 1.00 C ATOM 251 C CYS A 17 -4.760 -5.274 4.010 1.00 1.00 C ATOM 252 O CYS A 17 -5.403 -6.323 4.026 1.00 1.00 O ATOM 253 CB CYS A 17 -3.039 -4.390 2.406 1.00 1.00 C ATOM 254 SG CYS A 17 -1.926 -2.977 2.707 1.00 1.00 S ATOM 0 H CYS A 17 -2.274 -6.738 2.527 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.720 -4.850 4.480 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -2.621 -5.006 1.609 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -3.998 -4.015 2.049 1.00 1.00 H new ATOM 259 N CYS A 18 -5.298 -4.094 4.318 1.00 1.00 N ATOM 260 CA CYS A 18 -6.702 -3.970 4.699 1.00 1.00 C ATOM 261 C CYS A 18 -7.632 -4.560 3.633 1.00 1.00 C ATOM 262 O CYS A 18 -7.792 -5.781 3.555 1.00 1.00 O ATOM 263 CB CYS A 18 -7.046 -2.508 4.981 1.00 1.00 C ATOM 264 SG CYS A 18 -8.798 -2.216 5.391 1.00 1.00 S ATOM 0 H CYS A 18 -4.783 -3.213 4.311 1.00 1.00 H new ATOM 0 HA CYS A 18 -6.855 -4.546 5.612 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -6.428 -2.154 5.806 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -6.785 -1.910 4.108 1.00 1.00 H new ATOM 269 N GLU A 19 -8.247 -3.703 2.816 1.00 1.00 N ATOM 270 CA GLU A 19 -9.152 -4.158 1.777 1.00 1.00 C ATOM 271 C GLU A 19 -8.381 -4.856 0.656 1.00 1.00 C ATOM 272 O GLU A 19 -8.179 -4.294 -0.414 1.00 1.00 O ATOM 273 CB GLU A 19 -9.950 -2.957 1.249 1.00 1.00 C ATOM 274 CG GLU A 19 -10.481 -3.131 -0.157 1.00 1.00 C ATOM 275 CD GLU A 19 -11.859 -2.527 -0.341 1.00 1.00 C ATOM 276 OE1 GLU A 19 -12.820 -3.040 0.263 1.00 1.00 O ATOM 277 OE2 GLU A 19 -11.977 -1.537 -1.095 1.00 1.00 O ATOM 0 H GLU A 19 -8.130 -2.691 2.860 1.00 1.00 H new ATOM 0 HA GLU A 19 -9.847 -4.889 2.190 1.00 1.00 H new ATOM 0 HB2 GLU A 19 -10.788 -2.769 1.920 1.00 1.00 H new ATOM 0 HB3 GLU A 19 -9.314 -2.072 1.278 1.00 1.00 H new ATOM 0 HG2 GLU A 19 -9.789 -2.669 -0.862 1.00 1.00 H new ATOM 0 HG3 GLU A 19 -10.519 -4.193 -0.398 1.00 1.00 H new ATOM 284 N GLY A 20 -7.950 -6.089 0.925 1.00 1.00 N ATOM 285 CA GLY A 20 -7.202 -6.868 -0.058 1.00 1.00 C ATOM 286 C GLY A 20 -6.319 -6.024 -0.954 1.00 1.00 C ATOM 287 O GLY A 20 -6.142 -6.341 -2.130 1.00 1.00 O ATOM 0 H GLY A 20 -8.106 -6.567 1.812 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -6.584 -7.599 0.464 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -7.904 -7.428 -0.676 1.00 1.00 H new ATOM 291 N LEU A 21 -5.771 -4.945 -0.411 1.00 1.00 N ATOM 292 CA LEU A 21 -4.920 -4.054 -1.160 1.00 1.00 C ATOM 293 C LEU A 21 -3.591 -4.718 -1.500 1.00 1.00 C ATOM 294 O LEU A 21 -3.109 -5.580 -0.766 1.00 1.00 O ATOM 295 CB LEU A 21 -4.670 -2.784 -0.368 1.00 1.00 C ATOM 296 CG LEU A 21 -5.844 -2.270 0.477 1.00 1.00 C ATOM 297 CD1 LEU A 21 -5.384 -1.963 1.895 1.00 1.00 C ATOM 298 CD2 LEU A 21 -6.462 -1.035 -0.156 1.00 1.00 C ATOM 0 H LEU A 21 -5.909 -4.670 0.562 1.00 1.00 H new ATOM 0 HA LEU A 21 -5.429 -3.807 -2.092 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -3.821 -2.954 0.293 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -4.379 -1.998 -1.064 1.00 1.00 H new ATOM 0 HG LEU A 21 -6.603 -3.051 0.518 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -6.228 -1.600 2.481 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -4.988 -2.869 2.353 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -4.606 -1.200 1.868 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -7.292 -0.687 0.459 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -5.711 -0.249 -0.229 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -6.828 -1.281 -1.153 1.00 1.00 H new ATOM 310 N GLU A 22 -3.004 -4.307 -2.618 1.00 1.00 N ATOM 311 CA GLU A 22 -1.733 -4.851 -3.066 1.00 1.00 C ATOM 312 C GLU A 22 -0.598 -3.892 -2.749 1.00 1.00 C ATOM 313 O GLU A 22 -0.824 -2.716 -2.460 1.00 1.00 O ATOM 314 CB GLU A 22 -1.779 -5.123 -4.570 1.00 1.00 C ATOM 315 CG GLU A 22 -2.122 -3.896 -5.397 1.00 1.00 C ATOM 316 CD GLU A 22 -3.563 -3.896 -5.871 1.00 1.00 C ATOM 317 OE1 GLU A 22 -4.466 -3.749 -5.021 1.00 1.00 O ATOM 318 OE2 GLU A 22 -3.786 -4.039 -7.091 1.00 1.00 O ATOM 0 H GLU A 22 -3.394 -3.593 -3.233 1.00 1.00 H new ATOM 0 HA GLU A 22 -1.555 -5.788 -2.538 1.00 1.00 H new ATOM 0 HB2 GLU A 22 -0.812 -5.509 -4.891 1.00 1.00 H new ATOM 0 HB3 GLU A 22 -2.515 -5.902 -4.768 1.00 1.00 H new ATOM 0 HG2 GLU A 22 -1.938 -3.000 -4.804 1.00 1.00 H new ATOM 0 HG3 GLU A 22 -1.459 -3.848 -6.261 1.00 1.00 H new ATOM 325 N CYS A 23 0.625 -4.393 -2.806 1.00 1.00 N ATOM 326 CA CYS A 23 1.794 -3.571 -2.525 1.00 1.00 C ATOM 327 C CYS A 23 2.471 -3.135 -3.821 1.00 1.00 C ATOM 328 O CYS A 23 2.985 -3.963 -4.574 1.00 1.00 O ATOM 329 CB CYS A 23 2.784 -4.337 -1.645 1.00 1.00 C ATOM 330 SG CYS A 23 2.797 -3.798 0.089 1.00 1.00 S ATOM 0 H CYS A 23 0.836 -5.362 -3.044 1.00 1.00 H new ATOM 0 HA CYS A 23 1.465 -2.680 -1.991 1.00 1.00 H new ATOM 0 HB2 CYS A 23 2.543 -5.399 -1.683 1.00 1.00 H new ATOM 0 HB3 CYS A 23 3.786 -4.223 -2.058 1.00 1.00 H new ATOM 335 N TRP A 24 2.472 -1.830 -4.074 1.00 1.00 N ATOM 336 CA TRP A 24 3.086 -1.287 -5.278 1.00 1.00 C ATOM 337 C TRP A 24 4.471 -0.726 -4.971 1.00 1.00 C ATOM 338 O TRP A 24 4.602 0.372 -4.447 1.00 1.00 O ATOM 339 CB TRP A 24 2.202 -0.194 -5.884 1.00 1.00 C ATOM 340 CG TRP A 24 1.093 -0.728 -6.736 1.00 1.00 C ATOM 341 CD1 TRP A 24 0.656 -2.021 -6.796 1.00 1.00 C ATOM 342 CD2 TRP A 24 0.278 0.013 -7.649 1.00 1.00 C ATOM 343 NE1 TRP A 24 -0.380 -2.127 -7.690 1.00 1.00 N ATOM 344 CE2 TRP A 24 -0.625 -0.891 -8.228 1.00 1.00 C ATOM 345 CE3 TRP A 24 0.228 1.350 -8.035 1.00 1.00 C ATOM 346 CZ2 TRP A 24 -1.570 -0.496 -9.170 1.00 1.00 C ATOM 347 CZ3 TRP A 24 -0.704 1.741 -8.969 1.00 1.00 C ATOM 348 CH2 TRP A 24 -1.597 0.823 -9.527 1.00 1.00 C ATOM 0 H TRP A 24 2.054 -1.130 -3.461 1.00 1.00 H new ATOM 0 HA TRP A 24 3.190 -2.097 -6.000 1.00 1.00 H new ATOM 0 HB2 TRP A 24 1.775 0.405 -5.079 1.00 1.00 H new ATOM 0 HB3 TRP A 24 2.822 0.473 -6.484 1.00 1.00 H new ATOM 0 HD1 TRP A 24 1.066 -2.840 -6.224 1.00 1.00 H new ATOM 0 HE1 TRP A 24 -0.884 -2.984 -7.916 1.00 1.00 H new ATOM 0 HE3 TRP A 24 0.911 2.070 -7.608 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 -2.258 -1.207 -9.604 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 -0.746 2.776 -9.276 1.00 1.00 H new ATOM 0 HH2 TRP A 24 -2.321 1.161 -10.253 1.00 1.00 H new ATOM 359 N LYS A 25 5.499 -1.499 -5.298 1.00 1.00 N ATOM 360 CA LYS A 25 6.876 -1.084 -5.056 1.00 1.00 C ATOM 361 C LYS A 25 7.413 -0.278 -6.230 1.00 1.00 C ATOM 362 O LYS A 25 7.137 -0.582 -7.387 1.00 1.00 O ATOM 363 CB LYS A 25 7.767 -2.307 -4.814 1.00 1.00 C ATOM 364 CG LYS A 25 7.139 -3.356 -3.904 1.00 1.00 C ATOM 365 CD LYS A 25 7.464 -4.766 -4.370 1.00 1.00 C ATOM 366 CE LYS A 25 6.207 -5.587 -4.596 1.00 1.00 C ATOM 367 NZ LYS A 25 6.323 -6.469 -5.789 1.00 1.00 N ATOM 0 H LYS A 25 5.406 -2.417 -5.732 1.00 1.00 H new ATOM 0 HA LYS A 25 6.887 -0.453 -4.167 1.00 1.00 H new ATOM 0 HB2 LYS A 25 8.005 -2.767 -5.773 1.00 1.00 H new ATOM 0 HB3 LYS A 25 8.709 -1.977 -4.376 1.00 1.00 H new ATOM 0 HG2 LYS A 25 7.499 -3.217 -2.885 1.00 1.00 H new ATOM 0 HG3 LYS A 25 6.058 -3.219 -3.882 1.00 1.00 H new ATOM 0 HD2 LYS A 25 8.040 -4.720 -5.294 1.00 1.00 H new ATOM 0 HD3 LYS A 25 8.092 -5.259 -3.628 1.00 1.00 H new ATOM 0 HE2 LYS A 25 6.008 -6.195 -3.714 1.00 1.00 H new ATOM 0 HE3 LYS A 25 5.355 -4.919 -4.721 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 5.443 -7.011 -5.907 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 6.487 -5.888 -6.636 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 7.120 -7.125 -5.660 1.00 1.00 H new ATOM 381 N ARG A 26 8.192 0.750 -5.923 1.00 1.00 N ATOM 382 CA ARG A 26 8.775 1.598 -6.950 1.00 1.00 C ATOM 383 C ARG A 26 10.267 1.327 -7.079 1.00 1.00 C ATOM 384 O ARG A 26 11.011 1.399 -6.101 1.00 1.00 O ATOM 385 CB ARG A 26 8.536 3.073 -6.630 1.00 1.00 C ATOM 386 CG ARG A 26 8.748 3.992 -7.823 1.00 1.00 C ATOM 387 CD ARG A 26 7.509 4.826 -8.123 1.00 1.00 C ATOM 388 NE ARG A 26 7.718 6.242 -7.835 1.00 1.00 N ATOM 389 CZ ARG A 26 6.987 7.222 -8.362 1.00 1.00 C ATOM 390 NH1 ARG A 26 5.993 6.944 -9.198 1.00 1.00 N ATOM 391 NH2 ARG A 26 7.247 8.485 -8.049 1.00 1.00 N ATOM 0 H ARG A 26 8.434 1.016 -4.969 1.00 1.00 H new ATOM 0 HA ARG A 26 8.292 1.365 -7.899 1.00 1.00 H new ATOM 0 HB2 ARG A 26 7.518 3.197 -6.262 1.00 1.00 H new ATOM 0 HB3 ARG A 26 9.205 3.375 -5.824 1.00 1.00 H new ATOM 0 HG2 ARG A 26 9.592 4.653 -7.627 1.00 1.00 H new ATOM 0 HG3 ARG A 26 9.006 3.397 -8.699 1.00 1.00 H new ATOM 0 HD2 ARG A 26 7.237 4.706 -9.172 1.00 1.00 H new ATOM 0 HD3 ARG A 26 6.671 4.456 -7.532 1.00 1.00 H new ATOM 0 HE ARG A 26 8.468 6.495 -7.192 1.00 1.00 H new ATOM 0 HH11 ARG A 26 5.786 5.975 -9.440 1.00 1.00 H new ATOM 0 HH12 ARG A 26 5.437 7.700 -9.598 1.00 1.00 H new ATOM 0 HH21 ARG A 26 8.007 8.705 -7.405 1.00 1.00 H new ATOM 0 HH22 ARG A 26 6.687 9.236 -8.453 1.00 1.00 H new ATOM 405 N ARG A 27 10.693 1.012 -8.295 1.00 1.00 N ATOM 406 CA ARG A 27 12.094 0.723 -8.580 1.00 1.00 C ATOM 407 C ARG A 27 13.020 1.734 -7.907 1.00 1.00 C ATOM 408 O ARG A 27 14.150 1.410 -7.542 1.00 1.00 O ATOM 409 CB ARG A 27 12.326 0.726 -10.089 1.00 1.00 C ATOM 410 CG ARG A 27 11.935 -0.571 -10.767 1.00 1.00 C ATOM 411 CD ARG A 27 10.453 -0.599 -11.104 1.00 1.00 C ATOM 412 NE ARG A 27 10.174 -1.415 -12.282 1.00 1.00 N ATOM 413 CZ ARG A 27 9.028 -1.374 -12.959 1.00 1.00 C ATOM 414 NH1 ARG A 27 8.051 -0.560 -12.577 1.00 1.00 N ATOM 415 NH2 ARG A 27 8.855 -2.149 -14.020 1.00 1.00 N ATOM 0 H ARG A 27 10.081 0.950 -9.109 1.00 1.00 H new ATOM 0 HA ARG A 27 12.325 -0.263 -8.177 1.00 1.00 H new ATOM 0 HB2 ARG A 27 11.759 1.544 -10.533 1.00 1.00 H new ATOM 0 HB3 ARG A 27 13.379 0.925 -10.285 1.00 1.00 H new ATOM 0 HG2 ARG A 27 12.519 -0.696 -11.679 1.00 1.00 H new ATOM 0 HG3 ARG A 27 12.177 -1.411 -10.115 1.00 1.00 H new ATOM 0 HD2 ARG A 27 9.895 -0.989 -10.253 1.00 1.00 H new ATOM 0 HD3 ARG A 27 10.101 0.418 -11.276 1.00 1.00 H new ATOM 0 HE ARG A 27 10.900 -2.054 -12.606 1.00 1.00 H new ATOM 0 HH11 ARG A 27 8.176 0.039 -11.761 1.00 1.00 H new ATOM 0 HH12 ARG A 27 7.176 -0.533 -13.100 1.00 1.00 H new ATOM 0 HH21 ARG A 27 9.600 -2.778 -14.319 1.00 1.00 H new ATOM 0 HH22 ARG A 27 7.977 -2.116 -14.538 1.00 1.00 H new ATOM 429 N ARG A 28 12.532 2.958 -7.740 1.00 1.00 N ATOM 430 CA ARG A 28 13.314 4.014 -7.108 1.00 1.00 C ATOM 431 C ARG A 28 12.818 4.279 -5.688 1.00 1.00 C ATOM 432 O ARG A 28 13.522 4.008 -4.715 1.00 1.00 O ATOM 433 CB ARG A 28 13.243 5.300 -7.939 1.00 1.00 C ATOM 434 CG ARG A 28 14.609 5.876 -8.280 1.00 1.00 C ATOM 435 CD ARG A 28 14.714 6.223 -9.757 1.00 1.00 C ATOM 436 NE ARG A 28 16.068 6.025 -10.271 1.00 1.00 N ATOM 437 CZ ARG A 28 16.497 6.511 -11.435 1.00 1.00 C ATOM 438 NH1 ARG A 28 15.683 7.221 -12.207 1.00 1.00 N ATOM 439 NH2 ARG A 28 17.744 6.285 -11.827 1.00 1.00 N ATOM 0 H ARG A 28 11.598 3.244 -8.034 1.00 1.00 H new ATOM 0 HA ARG A 28 14.352 3.684 -7.056 1.00 1.00 H new ATOM 0 HB2 ARG A 28 12.702 5.097 -8.863 1.00 1.00 H new ATOM 0 HB3 ARG A 28 12.669 6.047 -7.391 1.00 1.00 H new ATOM 0 HG2 ARG A 28 14.788 6.769 -7.682 1.00 1.00 H new ATOM 0 HG3 ARG A 28 15.384 5.156 -8.018 1.00 1.00 H new ATOM 0 HD2 ARG A 28 14.017 5.607 -10.325 1.00 1.00 H new ATOM 0 HD3 ARG A 28 14.417 7.261 -9.908 1.00 1.00 H new ATOM 0 HE ARG A 28 16.722 5.484 -9.706 1.00 1.00 H new ATOM 0 HH11 ARG A 28 14.723 7.397 -11.910 1.00 1.00 H new ATOM 0 HH12 ARG A 28 16.017 7.590 -13.097 1.00 1.00 H new ATOM 0 HH21 ARG A 28 18.373 5.740 -11.238 1.00 1.00 H new ATOM 0 HH22 ARG A 28 18.074 6.656 -12.718 1.00 1.00 H new ATOM 453 N SER A 29 11.605 4.809 -5.580 1.00 1.00 N ATOM 454 CA SER A 29 11.017 5.112 -4.285 1.00 1.00 C ATOM 455 C SER A 29 10.681 3.834 -3.521 1.00 1.00 C ATOM 456 O SER A 29 10.907 2.729 -4.013 1.00 1.00 O ATOM 457 CB SER A 29 9.756 5.962 -4.455 1.00 1.00 C ATOM 458 OG SER A 29 9.068 5.618 -5.645 1.00 1.00 O ATOM 0 H SER A 29 11.010 5.037 -6.377 1.00 1.00 H new ATOM 0 HA SER A 29 11.752 5.675 -3.709 1.00 1.00 H new ATOM 0 HB2 SER A 29 9.099 5.820 -3.597 1.00 1.00 H new ATOM 0 HB3 SER A 29 10.025 7.018 -4.479 1.00 1.00 H new ATOM 0 HG SER A 29 8.132 5.415 -5.435 1.00 1.00 H new ATOM 464 N PHE A 30 10.150 3.995 -2.315 1.00 1.00 N ATOM 465 CA PHE A 30 9.786 2.865 -1.474 1.00 1.00 C ATOM 466 C PHE A 30 8.574 2.122 -2.038 1.00 1.00 C ATOM 467 O PHE A 30 8.231 2.275 -3.214 1.00 1.00 O ATOM 468 CB PHE A 30 9.488 3.365 -0.059 1.00 1.00 C ATOM 469 CG PHE A 30 10.292 2.693 1.007 1.00 1.00 C ATOM 470 CD1 PHE A 30 11.609 2.316 0.792 1.00 1.00 C ATOM 471 CD2 PHE A 30 9.721 2.442 2.240 1.00 1.00 C ATOM 472 CE1 PHE A 30 12.338 1.700 1.790 1.00 1.00 C ATOM 473 CE2 PHE A 30 10.442 1.823 3.241 1.00 1.00 C ATOM 474 CZ PHE A 30 11.754 1.453 3.017 1.00 1.00 C ATOM 0 H PHE A 30 9.961 4.906 -1.896 1.00 1.00 H new ATOM 0 HA PHE A 30 10.621 2.165 -1.449 1.00 1.00 H new ATOM 0 HB2 PHE A 30 9.674 4.438 -0.018 1.00 1.00 H new ATOM 0 HB3 PHE A 30 8.429 3.217 0.152 1.00 1.00 H new ATOM 0 HD1 PHE A 30 12.070 2.506 -0.166 1.00 1.00 H new ATOM 0 HD2 PHE A 30 8.697 2.734 2.423 1.00 1.00 H new ATOM 0 HE1 PHE A 30 13.363 1.412 1.611 1.00 1.00 H new ATOM 0 HE2 PHE A 30 9.981 1.628 4.198 1.00 1.00 H new ATOM 0 HZ PHE A 30 12.322 0.972 3.800 1.00 1.00 H new ATOM 484 N GLU A 31 7.931 1.319 -1.195 1.00 1.00 N ATOM 485 CA GLU A 31 6.760 0.551 -1.598 1.00 1.00 C ATOM 486 C GLU A 31 5.558 0.910 -0.727 1.00 1.00 C ATOM 487 O GLU A 31 5.686 1.084 0.481 1.00 1.00 O ATOM 488 CB GLU A 31 7.043 -0.947 -1.503 1.00 1.00 C ATOM 489 CG GLU A 31 8.117 -1.314 -0.489 1.00 1.00 C ATOM 490 CD GLU A 31 8.517 -2.771 -0.571 1.00 1.00 C ATOM 491 OE1 GLU A 31 9.427 -3.090 -1.366 1.00 1.00 O ATOM 492 OE2 GLU A 31 7.924 -3.592 0.150 1.00 1.00 O ATOM 0 H GLU A 31 8.205 1.184 -0.222 1.00 1.00 H new ATOM 0 HA GLU A 31 6.530 0.800 -2.634 1.00 1.00 H new ATOM 0 HB2 GLU A 31 6.120 -1.464 -1.242 1.00 1.00 H new ATOM 0 HB3 GLU A 31 7.346 -1.312 -2.485 1.00 1.00 H new ATOM 0 HG2 GLU A 31 8.995 -0.690 -0.653 1.00 1.00 H new ATOM 0 HG3 GLU A 31 7.754 -1.096 0.515 1.00 1.00 H new ATOM 499 N VAL A 32 4.389 1.025 -1.354 1.00 1.00 N ATOM 500 CA VAL A 32 3.168 1.370 -0.636 1.00 1.00 C ATOM 501 C VAL A 32 2.018 0.448 -1.030 1.00 1.00 C ATOM 502 O VAL A 32 2.081 -0.233 -2.051 1.00 1.00 O ATOM 503 CB VAL A 32 2.751 2.829 -0.911 1.00 1.00 C ATOM 504 CG1 VAL A 32 3.563 3.790 -0.054 1.00 1.00 C ATOM 505 CG2 VAL A 32 2.903 3.159 -2.389 1.00 1.00 C ATOM 0 H VAL A 32 4.264 0.884 -2.356 1.00 1.00 H new ATOM 0 HA VAL A 32 3.381 1.250 0.426 1.00 1.00 H new ATOM 0 HB VAL A 32 1.700 2.943 -0.644 1.00 1.00 H new ATOM 0 HG11 VAL A 32 3.254 4.814 -0.263 1.00 1.00 H new ATOM 0 HG12 VAL A 32 3.395 3.568 1.000 1.00 1.00 H new ATOM 0 HG13 VAL A 32 4.622 3.677 -0.284 1.00 1.00 H new ATOM 0 HG21 VAL A 32 2.604 4.193 -2.564 1.00 1.00 H new ATOM 0 HG22 VAL A 32 3.943 3.027 -2.686 1.00 1.00 H new ATOM 0 HG23 VAL A 32 2.271 2.494 -2.977 1.00 1.00 H new ATOM 515 N CYS A 33 0.966 0.440 -0.217 1.00 1.00 N ATOM 516 CA CYS A 33 -0.201 -0.389 -0.485 1.00 1.00 C ATOM 517 C CYS A 33 -1.234 0.374 -1.298 1.00 1.00 C ATOM 518 O CYS A 33 -1.337 1.596 -1.199 1.00 1.00 O ATOM 519 CB CYS A 33 -0.814 -0.877 0.815 1.00 1.00 C ATOM 520 SG CYS A 33 -0.996 -2.689 0.924 1.00 1.00 S ATOM 0 H CYS A 33 0.899 0.999 0.633 1.00 1.00 H new ATOM 0 HA CYS A 33 0.124 -1.252 -1.067 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -0.197 -0.535 1.645 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -1.795 -0.417 0.936 1.00 1.00 H new ATOM 525 N VAL A 34 -2.004 -0.347 -2.099 1.00 1.00 N ATOM 526 CA VAL A 34 -3.037 0.262 -2.929 1.00 1.00 C ATOM 527 C VAL A 34 -4.189 -0.712 -3.172 1.00 1.00 C ATOM 528 O VAL A 34 -3.966 -1.894 -3.435 1.00 1.00 O ATOM 529 CB VAL A 34 -2.468 0.722 -4.284 1.00 1.00 C ATOM 530 CG1 VAL A 34 -1.926 -0.452 -5.074 1.00 1.00 C ATOM 531 CG2 VAL A 34 -3.526 1.468 -5.083 1.00 1.00 C ATOM 0 H VAL A 34 -1.934 -1.360 -2.193 1.00 1.00 H new ATOM 0 HA VAL A 34 -3.410 1.132 -2.388 1.00 1.00 H new ATOM 0 HB VAL A 34 -1.641 1.404 -4.089 1.00 1.00 H new ATOM 0 HG11 VAL A 34 -1.531 -0.098 -6.026 1.00 1.00 H new ATOM 0 HG12 VAL A 34 -1.130 -0.935 -4.508 1.00 1.00 H new ATOM 0 HG13 VAL A 34 -2.727 -1.168 -5.257 1.00 1.00 H new ATOM 0 HG21 VAL A 34 -3.105 1.785 -6.037 1.00 1.00 H new ATOM 0 HG22 VAL A 34 -4.377 0.811 -5.262 1.00 1.00 H new ATOM 0 HG23 VAL A 34 -3.855 2.343 -4.523 1.00 1.00 H new ATOM 541 N PRO A 35 -5.442 -0.230 -3.088 1.00 1.00 N ATOM 542 CA PRO A 35 -6.634 -1.061 -3.298 1.00 1.00 C ATOM 543 C PRO A 35 -6.659 -1.710 -4.677 1.00 1.00 C ATOM 544 O PRO A 35 -6.288 -1.092 -5.674 1.00 1.00 O ATOM 545 CB PRO A 35 -7.787 -0.062 -3.155 1.00 1.00 C ATOM 546 CG PRO A 35 -7.167 1.257 -3.396 1.00 1.00 C ATOM 547 CD PRO A 35 -5.815 1.150 -2.779 1.00 1.00 C ATOM 0 HA PRO A 35 -6.679 -1.893 -2.596 1.00 1.00 H new ATOM 0 HB2 PRO A 35 -8.580 -0.265 -3.875 1.00 1.00 H new ATOM 0 HB3 PRO A 35 -8.236 -0.114 -2.163 1.00 1.00 H new ATOM 0 HG2 PRO A 35 -7.101 1.476 -4.462 1.00 1.00 H new ATOM 0 HG3 PRO A 35 -7.749 2.059 -2.941 1.00 1.00 H new ATOM 0 HD2 PRO A 35 -5.114 1.867 -3.207 1.00 1.00 H new ATOM 0 HD3 PRO A 35 -5.842 1.334 -1.705 1.00 1.00 H new ATOM 555 N LYS A 36 -7.097 -2.964 -4.725 1.00 1.00 N ATOM 556 CA LYS A 36 -7.173 -3.703 -5.977 1.00 1.00 C ATOM 557 C LYS A 36 -8.263 -3.134 -6.883 1.00 1.00 C ATOM 558 O LYS A 36 -8.065 -2.982 -8.089 1.00 1.00 O ATOM 559 CB LYS A 36 -7.437 -5.184 -5.702 1.00 1.00 C ATOM 560 CG LYS A 36 -6.332 -6.100 -6.196 1.00 1.00 C ATOM 561 CD LYS A 36 -6.539 -6.494 -7.650 1.00 1.00 C ATOM 562 CE LYS A 36 -6.198 -7.955 -7.886 1.00 1.00 C ATOM 563 NZ LYS A 36 -6.841 -8.486 -9.120 1.00 1.00 N ATOM 0 H LYS A 36 -7.405 -3.490 -3.907 1.00 1.00 H new ATOM 0 HA LYS A 36 -6.216 -3.602 -6.489 1.00 1.00 H new ATOM 0 HB2 LYS A 36 -7.565 -5.329 -4.629 1.00 1.00 H new ATOM 0 HB3 LYS A 36 -8.375 -5.471 -6.177 1.00 1.00 H new ATOM 0 HG2 LYS A 36 -5.369 -5.601 -6.087 1.00 1.00 H new ATOM 0 HG3 LYS A 36 -6.298 -6.996 -5.577 1.00 1.00 H new ATOM 0 HD2 LYS A 36 -7.576 -6.311 -7.933 1.00 1.00 H new ATOM 0 HD3 LYS A 36 -5.918 -5.867 -8.290 1.00 1.00 H new ATOM 0 HE2 LYS A 36 -5.117 -8.067 -7.964 1.00 1.00 H new ATOM 0 HE3 LYS A 36 -6.518 -8.545 -7.028 1.00 1.00 H new ATOM 0 HZ1 LYS A 36 -6.582 -9.486 -9.244 1.00 1.00 H new ATOM 0 HZ2 LYS A 36 -7.874 -8.404 -9.036 1.00 1.00 H new ATOM 0 HZ3 LYS A 36 -6.516 -7.940 -9.943 1.00 1.00 H new ATOM 577 N THR A 37 -9.416 -2.826 -6.295 1.00 1.00 N ATOM 578 CA THR A 37 -10.536 -2.278 -7.051 1.00 1.00 C ATOM 579 C THR A 37 -10.207 -0.887 -7.586 1.00 1.00 C ATOM 580 O THR A 37 -9.384 -0.173 -7.009 1.00 1.00 O ATOM 581 CB THR A 37 -11.789 -2.218 -6.177 1.00 1.00 C ATOM 582 OG1 THR A 37 -12.883 -1.689 -6.906 1.00 1.00 O ATOM 583 CG2 THR A 37 -11.614 -1.371 -4.936 1.00 1.00 C ATOM 0 H THR A 37 -9.598 -2.947 -5.299 1.00 1.00 H new ATOM 0 HA THR A 37 -10.724 -2.937 -7.899 1.00 1.00 H new ATOM 0 HB THR A 37 -11.977 -3.247 -5.871 1.00 1.00 H new ATOM 0 HG1 THR A 37 -13.676 -1.660 -6.331 1.00 1.00 H new ATOM 0 HG21 THR A 37 -12.540 -1.372 -4.362 1.00 1.00 H new ATOM 0 HG22 THR A 37 -10.809 -1.781 -4.326 1.00 1.00 H new ATOM 0 HG23 THR A 37 -11.367 -0.349 -5.225 1.00 1.00 H new ATOM 591 N PRO A 38 -10.846 -0.478 -8.696 1.00 1.00 N ATOM 592 CA PRO A 38 -10.628 0.818 -9.307 1.00 1.00 C ATOM 593 C PRO A 38 -11.605 1.869 -8.794 1.00 1.00 C ATOM 594 O PRO A 38 -12.822 1.698 -8.882 1.00 1.00 O ATOM 595 CB PRO A 38 -10.864 0.540 -10.793 1.00 1.00 C ATOM 596 CG PRO A 38 -11.669 -0.725 -10.861 1.00 1.00 C ATOM 597 CD PRO A 38 -11.836 -1.241 -9.451 1.00 1.00 C ATOM 0 HA PRO A 38 -9.640 1.221 -9.085 1.00 1.00 H new ATOM 0 HB2 PRO A 38 -11.397 1.366 -11.263 1.00 1.00 H new ATOM 0 HB3 PRO A 38 -9.918 0.428 -11.323 1.00 1.00 H new ATOM 0 HG2 PRO A 38 -12.641 -0.535 -11.316 1.00 1.00 H new ATOM 0 HG3 PRO A 38 -11.165 -1.466 -11.482 1.00 1.00 H new ATOM 0 HD2 PRO A 38 -12.846 -1.071 -9.077 1.00 1.00 H new ATOM 0 HD3 PRO A 38 -11.650 -2.313 -9.390 1.00 1.00 H new ATOM 605 N LYS A 39 -11.067 2.954 -8.260 1.00 1.00 N ATOM 606 CA LYS A 39 -11.891 4.037 -7.734 1.00 1.00 C ATOM 607 C LYS A 39 -12.733 4.669 -8.838 1.00 1.00 C ATOM 608 O LYS A 39 -12.335 5.660 -9.446 1.00 1.00 O ATOM 609 CB LYS A 39 -11.011 5.100 -7.073 1.00 1.00 C ATOM 610 CG LYS A 39 -10.008 4.530 -6.084 1.00 1.00 C ATOM 611 CD LYS A 39 -8.608 4.465 -6.679 1.00 1.00 C ATOM 612 CE LYS A 39 -7.627 5.322 -5.896 1.00 1.00 C ATOM 613 NZ LYS A 39 -8.150 6.699 -5.671 1.00 1.00 N ATOM 0 H LYS A 39 -10.062 3.111 -8.178 1.00 1.00 H new ATOM 0 HA LYS A 39 -12.564 3.617 -6.987 1.00 1.00 H new ATOM 0 HB2 LYS A 39 -10.474 5.648 -7.847 1.00 1.00 H new ATOM 0 HB3 LYS A 39 -11.649 5.819 -6.558 1.00 1.00 H new ATOM 0 HG2 LYS A 39 -9.993 5.145 -5.185 1.00 1.00 H new ATOM 0 HG3 LYS A 39 -10.322 3.531 -5.782 1.00 1.00 H new ATOM 0 HD2 LYS A 39 -8.263 3.431 -6.687 1.00 1.00 H new ATOM 0 HD3 LYS A 39 -8.637 4.799 -7.716 1.00 1.00 H new ATOM 0 HE2 LYS A 39 -7.420 4.851 -4.935 1.00 1.00 H new ATOM 0 HE3 LYS A 39 -6.681 5.376 -6.435 1.00 1.00 H new ATOM 0 HZ1 LYS A 39 -7.361 7.377 -5.686 1.00 1.00 H new ATOM 0 HZ2 LYS A 39 -8.828 6.940 -6.422 1.00 1.00 H new ATOM 0 HZ3 LYS A 39 -8.627 6.743 -4.748 1.00 1.00 H new ATOM 627 N THR A 40 -13.904 4.089 -9.087 1.00 1.00 N ATOM 628 CA THR A 40 -14.804 4.595 -10.115 1.00 1.00 C ATOM 629 C THR A 40 -14.150 4.529 -11.493 1.00 1.00 C ATOM 630 O THR A 40 -14.318 3.496 -12.176 1.00 1.00 O ATOM 631 CB THR A 40 -15.214 6.034 -9.801 1.00 1.00 C ATOM 632 OG1 THR A 40 -15.815 6.116 -8.521 1.00 1.00 O ATOM 633 CG2 THR A 40 -16.189 6.613 -10.802 1.00 1.00 C ATOM 634 OXT THR A 40 -13.480 5.509 -11.877 1.00 1.00 O ATOM 0 H THR A 40 -14.250 3.268 -8.590 1.00 1.00 H new ATOM 0 HA THR A 40 -15.694 3.965 -10.125 1.00 1.00 H new ATOM 0 HB THR A 40 -14.290 6.611 -9.843 1.00 1.00 H new ATOM 0 HG1 THR A 40 -16.069 7.045 -8.338 1.00 1.00 H new ATOM 0 HG21 THR A 40 -16.437 7.636 -10.518 1.00 1.00 H new ATOM 0 HG22 THR A 40 -15.737 6.611 -11.794 1.00 1.00 H new ATOM 0 HG23 THR A 40 -17.097 6.010 -10.816 1.00 1.00 H new TER 642 THR A 40