USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 441 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 NoAdj-H: A 34 HIS HD1 : A 34 HIS ND1 : A1061 ZNZN :(H bumps) USER MOD Set 1.1: A 39 SER OG : rot -169:sc= -0.698 USER MOD Set 1.2: A 59 THR OG1 : rot 4:sc= 0.662! USER MOD Single : A 1 MET CE :methyl 164:sc= -0.0305 (180deg=-0.57) USER MOD Single : A 1 MET N :NH3+ -153:sc= -0.768 (180deg=-2.95!) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.18 X(o=-0.18,f=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 ASN :FLIP amide:sc= -2.25 F(o=-2.9,f=-2.3) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 115:sc= 0.776 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 47 ASN : amide:sc= -2.72! C(o=-2.7!,f=-5.4!) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 GLN :FLIP amide:sc= -0.0302 F(o=-0.62,f=-0.03) USER MOD Single : A 57 TYR OH : rot 133:sc= 0.343 USER MOD Single : A 58 ASN : amide:sc= -0.0761 K(o=-0.076,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 8.373 -4.364 22.992 1.00 0.00 N ATOM 2 CA MET A 1 7.247 -3.726 23.732 1.00 0.00 C ATOM 3 C MET A 1 7.463 -2.213 23.827 1.00 0.00 C ATOM 4 O MET A 1 6.527 -1.449 23.955 1.00 0.00 O ATOM 5 CB MET A 1 7.277 -4.360 25.123 1.00 0.00 C ATOM 6 CG MET A 1 7.275 -5.884 24.989 1.00 0.00 C ATOM 7 SD MET A 1 5.689 -6.539 25.568 1.00 0.00 S ATOM 8 CE MET A 1 4.743 -6.205 24.062 1.00 0.00 C ATOM 0 H1 MET A 1 8.039 -5.239 22.539 1.00 0.00 H new ATOM 0 H2 MET A 1 8.725 -3.710 22.264 1.00 0.00 H new ATOM 0 H3 MET A 1 9.141 -4.589 23.656 1.00 0.00 H new ATOM 0 HA MET A 1 6.289 -3.878 23.235 1.00 0.00 H new ATOM 0 HB2 MET A 1 8.165 -4.033 25.664 1.00 0.00 H new ATOM 0 HB3 MET A 1 6.413 -4.034 25.702 1.00 0.00 H new ATOM 0 HG2 MET A 1 7.441 -6.169 23.950 1.00 0.00 H new ATOM 0 HG3 MET A 1 8.091 -6.312 25.571 1.00 0.00 H new ATOM 0 HE1 MET A 1 3.815 -6.777 24.081 1.00 0.00 H new ATOM 0 HE2 MET A 1 4.513 -5.141 24.005 1.00 0.00 H new ATOM 0 HE3 MET A 1 5.331 -6.496 23.191 1.00 0.00 H new ATOM 20 N GLU A 2 8.691 -1.775 23.762 1.00 0.00 N ATOM 21 CA GLU A 2 8.964 -0.312 23.847 1.00 0.00 C ATOM 22 C GLU A 2 8.402 0.399 22.616 1.00 0.00 C ATOM 23 O GLU A 2 7.347 0.999 22.658 1.00 0.00 O ATOM 24 CB GLU A 2 10.489 -0.196 23.890 1.00 0.00 C ATOM 25 CG GLU A 2 11.001 -0.696 25.241 1.00 0.00 C ATOM 26 CD GLU A 2 11.244 0.495 26.170 1.00 0.00 C ATOM 27 OE1 GLU A 2 10.286 0.973 26.754 1.00 0.00 O ATOM 28 OE2 GLU A 2 12.388 0.909 26.281 1.00 0.00 O ATOM 0 H GLU A 2 9.515 -2.366 23.654 1.00 0.00 H new ATOM 0 HA GLU A 2 8.498 0.148 24.718 1.00 0.00 H new ATOM 0 HB2 GLU A 2 10.932 -0.780 23.083 1.00 0.00 H new ATOM 0 HB3 GLU A 2 10.790 0.840 23.736 1.00 0.00 H new ATOM 0 HG2 GLU A 2 10.275 -1.376 25.687 1.00 0.00 H new ATOM 0 HG3 GLU A 2 11.924 -1.259 25.106 1.00 0.00 H new ATOM 35 N ASP A 3 9.101 0.333 21.519 1.00 0.00 N ATOM 36 CA ASP A 3 8.609 1.002 20.280 1.00 0.00 C ATOM 37 C ASP A 3 9.470 0.593 19.082 1.00 0.00 C ATOM 38 O ASP A 3 10.522 0.004 19.234 1.00 0.00 O ATOM 39 CB ASP A 3 8.749 2.500 20.557 1.00 0.00 C ATOM 40 CG ASP A 3 7.388 3.178 20.393 1.00 0.00 C ATOM 41 OD1 ASP A 3 6.429 2.684 20.962 1.00 0.00 O ATOM 42 OD2 ASP A 3 7.328 4.180 19.701 1.00 0.00 O ATOM 0 H ASP A 3 9.992 -0.155 21.425 1.00 0.00 H new ATOM 0 HA ASP A 3 7.582 0.727 20.041 1.00 0.00 H new ATOM 0 HB2 ASP A 3 9.128 2.660 21.566 1.00 0.00 H new ATOM 0 HB3 ASP A 3 9.472 2.941 19.871 1.00 0.00 H new ATOM 47 N GLU A 4 9.029 0.897 17.893 1.00 0.00 N ATOM 48 CA GLU A 4 9.820 0.524 16.685 1.00 0.00 C ATOM 49 C GLU A 4 9.455 1.436 15.511 1.00 0.00 C ATOM 50 O GLU A 4 8.867 2.484 15.687 1.00 0.00 O ATOM 51 CB GLU A 4 9.421 -0.921 16.383 1.00 0.00 C ATOM 52 CG GLU A 4 7.941 -0.970 15.998 1.00 0.00 C ATOM 53 CD GLU A 4 7.473 -2.425 15.949 1.00 0.00 C ATOM 54 OE1 GLU A 4 7.990 -3.166 15.130 1.00 0.00 O ATOM 55 OE2 GLU A 4 6.603 -2.774 16.731 1.00 0.00 O ATOM 0 H GLU A 4 8.155 1.388 17.705 1.00 0.00 H new ATOM 0 HA GLU A 4 10.893 0.627 16.846 1.00 0.00 H new ATOM 0 HB2 GLU A 4 10.032 -1.317 15.572 1.00 0.00 H new ATOM 0 HB3 GLU A 4 9.602 -1.550 17.255 1.00 0.00 H new ATOM 0 HG2 GLU A 4 7.348 -0.411 16.721 1.00 0.00 H new ATOM 0 HG3 GLU A 4 7.791 -0.496 15.028 1.00 0.00 H new ATOM 62 N ASP A 5 9.797 1.042 14.315 1.00 0.00 N ATOM 63 CA ASP A 5 9.467 1.885 13.131 1.00 0.00 C ATOM 64 C ASP A 5 8.126 1.452 12.533 1.00 0.00 C ATOM 65 O ASP A 5 8.049 0.507 11.772 1.00 0.00 O ATOM 66 CB ASP A 5 10.604 1.635 12.138 1.00 0.00 C ATOM 67 CG ASP A 5 11.033 2.961 11.505 1.00 0.00 C ATOM 68 OD1 ASP A 5 11.115 3.941 12.227 1.00 0.00 O ATOM 69 OD2 ASP A 5 11.271 2.973 10.309 1.00 0.00 O ATOM 0 H ASP A 5 10.290 0.174 14.107 1.00 0.00 H new ATOM 0 HA ASP A 5 9.375 2.941 13.387 1.00 0.00 H new ATOM 0 HB2 ASP A 5 11.450 1.173 12.647 1.00 0.00 H new ATOM 0 HB3 ASP A 5 10.279 0.939 11.364 1.00 0.00 H new ATOM 74 N VAL A 6 7.067 2.136 12.871 1.00 0.00 N ATOM 75 CA VAL A 6 5.730 1.764 12.323 1.00 0.00 C ATOM 76 C VAL A 6 5.467 2.530 11.022 1.00 0.00 C ATOM 77 O VAL A 6 5.485 3.744 11.006 1.00 0.00 O ATOM 78 CB VAL A 6 4.730 2.180 13.403 1.00 0.00 C ATOM 79 CG1 VAL A 6 3.338 1.663 13.039 1.00 0.00 C ATOM 80 CG2 VAL A 6 5.157 1.587 14.748 1.00 0.00 C ATOM 0 H VAL A 6 7.069 2.937 13.503 1.00 0.00 H new ATOM 0 HA VAL A 6 5.656 0.702 12.090 1.00 0.00 H new ATOM 0 HB VAL A 6 4.706 3.267 13.474 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.627 1.960 13.809 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.032 2.084 12.081 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.361 0.576 12.967 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.445 1.883 15.519 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.182 0.500 14.675 1.00 0.00 H new ATOM 0 HG23 VAL A 6 6.149 1.956 15.010 1.00 0.00 H new ATOM 90 N PRO A 7 5.233 1.789 9.972 1.00 0.00 N ATOM 91 CA PRO A 7 4.965 2.410 8.653 1.00 0.00 C ATOM 92 C PRO A 7 3.577 3.052 8.640 1.00 0.00 C ATOM 93 O PRO A 7 2.723 2.732 9.446 1.00 0.00 O ATOM 94 CB PRO A 7 5.028 1.239 7.683 1.00 0.00 C ATOM 95 CG PRO A 7 4.707 0.039 8.511 1.00 0.00 C ATOM 96 CD PRO A 7 5.193 0.325 9.908 1.00 0.00 C ATOM 0 HA PRO A 7 5.671 3.202 8.402 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.313 1.361 6.869 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.016 1.154 7.230 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.635 -0.156 8.508 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.193 -0.849 8.108 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.520 -0.090 10.658 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.176 -0.110 10.086 1.00 0.00 H new ATOM 104 N VAL A 8 3.347 3.960 7.734 1.00 0.00 N ATOM 105 CA VAL A 8 2.017 4.635 7.675 1.00 0.00 C ATOM 106 C VAL A 8 1.457 4.603 6.253 1.00 0.00 C ATOM 107 O VAL A 8 2.170 4.797 5.289 1.00 0.00 O ATOM 108 CB VAL A 8 2.274 6.082 8.116 1.00 0.00 C ATOM 109 CG1 VAL A 8 0.978 6.683 8.658 1.00 0.00 C ATOM 110 CG2 VAL A 8 3.342 6.114 9.214 1.00 0.00 C ATOM 0 H VAL A 8 4.021 4.265 7.031 1.00 0.00 H new ATOM 0 HA VAL A 8 1.286 4.138 8.313 1.00 0.00 H new ATOM 0 HB VAL A 8 2.622 6.660 7.260 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.157 7.711 8.972 1.00 0.00 H new ATOM 0 HG12 VAL A 8 0.217 6.669 7.878 1.00 0.00 H new ATOM 0 HG13 VAL A 8 0.634 6.098 9.511 1.00 0.00 H new ATOM 0 HG21 VAL A 8 3.518 7.145 9.521 1.00 0.00 H new ATOM 0 HG22 VAL A 8 3.000 5.534 10.071 1.00 0.00 H new ATOM 0 HG23 VAL A 8 4.269 5.686 8.832 1.00 0.00 H new ATOM 120 N CYS A 9 0.180 4.365 6.118 1.00 0.00 N ATOM 121 CA CYS A 9 -0.429 4.328 4.760 1.00 0.00 C ATOM 122 C CYS A 9 -0.507 5.745 4.187 1.00 0.00 C ATOM 123 O CYS A 9 -1.200 6.601 4.701 1.00 0.00 O ATOM 124 CB CYS A 9 -1.828 3.745 4.960 1.00 0.00 C ATOM 125 SG CYS A 9 -2.779 3.939 3.436 1.00 0.00 S ATOM 0 H CYS A 9 -0.466 4.195 6.889 1.00 0.00 H new ATOM 0 HA CYS A 9 0.155 3.731 4.059 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.760 2.691 5.228 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.331 4.252 5.783 1.00 0.00 H new ATOM 130 N TRP A 10 0.213 5.996 3.133 1.00 0.00 N ATOM 131 CA TRP A 10 0.212 7.356 2.518 1.00 0.00 C ATOM 132 C TRP A 10 -1.174 7.719 1.968 1.00 0.00 C ATOM 133 O TRP A 10 -1.432 8.857 1.629 1.00 0.00 O ATOM 134 CB TRP A 10 1.225 7.257 1.377 1.00 0.00 C ATOM 135 CG TRP A 10 0.787 6.193 0.421 1.00 0.00 C ATOM 136 CD1 TRP A 10 1.149 4.890 0.485 1.00 0.00 C ATOM 137 CD2 TRP A 10 -0.089 6.319 -0.734 1.00 0.00 C ATOM 138 NE1 TRP A 10 0.550 4.209 -0.561 1.00 0.00 N ATOM 139 CE2 TRP A 10 -0.223 5.048 -1.340 1.00 0.00 C ATOM 140 CE3 TRP A 10 -0.775 7.404 -1.310 1.00 0.00 C ATOM 141 CZ2 TRP A 10 -1.009 4.859 -2.477 1.00 0.00 C ATOM 142 CZ3 TRP A 10 -1.567 7.218 -2.454 1.00 0.00 C ATOM 143 CH2 TRP A 10 -1.683 5.948 -3.037 1.00 0.00 C ATOM 0 H TRP A 10 0.809 5.313 2.665 1.00 0.00 H new ATOM 0 HA TRP A 10 0.463 8.130 3.243 1.00 0.00 H new ATOM 0 HB2 TRP A 10 1.306 8.214 0.862 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.214 7.023 1.772 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.798 4.454 1.230 1.00 0.00 H new ATOM 0 HE1 TRP A 10 0.665 3.211 -0.735 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -0.692 8.386 -0.869 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -1.096 3.878 -2.921 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.090 8.058 -2.888 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -2.293 5.811 -3.918 1.00 0.00 H new ATOM 154 N ILE A 11 -2.063 6.770 1.863 1.00 0.00 N ATOM 155 CA ILE A 11 -3.420 7.086 1.321 1.00 0.00 C ATOM 156 C ILE A 11 -4.299 7.741 2.392 1.00 0.00 C ATOM 157 O ILE A 11 -4.839 8.809 2.190 1.00 0.00 O ATOM 158 CB ILE A 11 -4.008 5.741 0.889 1.00 0.00 C ATOM 159 CG1 ILE A 11 -3.020 5.033 -0.044 1.00 0.00 C ATOM 160 CG2 ILE A 11 -5.327 5.981 0.153 1.00 0.00 C ATOM 161 CD1 ILE A 11 -3.725 3.877 -0.761 1.00 0.00 C ATOM 0 H ILE A 11 -1.913 5.796 2.126 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.367 7.792 0.492 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.189 5.118 1.765 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.624 5.739 -0.774 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.172 4.656 0.527 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.750 5.025 -0.157 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.027 6.489 0.817 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -5.146 6.600 -0.726 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.020 3.376 -1.424 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.099 3.166 -0.024 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.559 4.266 -1.346 1.00 0.00 H new ATOM 173 N CYS A 12 -4.454 7.113 3.527 1.00 0.00 N ATOM 174 CA CYS A 12 -5.309 7.714 4.594 1.00 0.00 C ATOM 175 C CYS A 12 -4.444 8.400 5.656 1.00 0.00 C ATOM 176 O CYS A 12 -4.947 9.031 6.564 1.00 0.00 O ATOM 177 CB CYS A 12 -6.075 6.539 5.203 1.00 0.00 C ATOM 178 SG CYS A 12 -4.902 5.347 5.890 1.00 0.00 S ATOM 0 H CYS A 12 -4.029 6.216 3.761 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.979 8.476 4.197 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.748 6.895 5.983 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.693 6.061 4.443 1.00 0.00 H new ATOM 183 N ASN A 13 -3.148 8.286 5.552 1.00 0.00 N ATOM 184 CA ASN A 13 -2.261 8.940 6.558 1.00 0.00 C ATOM 185 C ASN A 13 -2.453 8.302 7.936 1.00 0.00 C ATOM 186 O ASN A 13 -2.997 8.905 8.839 1.00 0.00 O ATOM 187 CB ASN A 13 -2.703 10.404 6.587 1.00 0.00 C ATOM 188 CG ASN A 13 -1.478 11.309 6.460 1.00 0.00 C ATOM 189 OD1 ASN A 13 -1.220 11.859 5.407 1.00 0.00 O ATOM 190 ND2 ASN A 13 -0.706 11.488 7.496 1.00 0.00 N ATOM 0 H ASN A 13 -2.665 7.770 4.816 1.00 0.00 H new ATOM 0 HA ASN A 13 -1.207 8.833 6.302 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.400 10.601 5.772 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -3.231 10.617 7.516 1.00 0.00 H new ATOM 0 HD21 ASN A 13 0.114 12.090 7.423 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -0.923 11.026 8.379 1.00 0.00 H new ATOM 197 N GLU A 14 -2.009 7.088 8.106 1.00 0.00 N ATOM 198 CA GLU A 14 -2.166 6.417 9.429 1.00 0.00 C ATOM 199 C GLU A 14 -1.295 5.160 9.489 1.00 0.00 C ATOM 200 O GLU A 14 -1.178 4.428 8.525 1.00 0.00 O ATOM 201 CB GLU A 14 -3.648 6.052 9.513 1.00 0.00 C ATOM 202 CG GLU A 14 -3.899 5.202 10.762 1.00 0.00 C ATOM 203 CD GLU A 14 -4.361 6.103 11.908 1.00 0.00 C ATOM 204 OE1 GLU A 14 -3.598 6.974 12.294 1.00 0.00 O ATOM 205 OE2 GLU A 14 -5.469 5.910 12.379 1.00 0.00 O ATOM 0 H GLU A 14 -1.545 6.531 7.388 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.858 7.055 10.257 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.254 6.957 9.549 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.949 5.503 8.621 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.655 4.445 10.554 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -2.988 4.674 11.045 1.00 0.00 H new ATOM 212 N GLU A 15 -0.684 4.899 10.613 1.00 0.00 N ATOM 213 CA GLU A 15 0.173 3.685 10.729 1.00 0.00 C ATOM 214 C GLU A 15 -0.651 2.444 10.401 1.00 0.00 C ATOM 215 O GLU A 15 -1.798 2.329 10.786 1.00 0.00 O ATOM 216 CB GLU A 15 0.634 3.661 12.186 1.00 0.00 C ATOM 217 CG GLU A 15 1.998 4.345 12.304 1.00 0.00 C ATOM 218 CD GLU A 15 1.799 5.845 12.536 1.00 0.00 C ATOM 219 OE1 GLU A 15 0.951 6.419 11.874 1.00 0.00 O ATOM 220 OE2 GLU A 15 2.499 6.393 13.372 1.00 0.00 O ATOM 0 H GLU A 15 -0.741 5.473 11.454 1.00 0.00 H new ATOM 0 HA GLU A 15 1.019 3.700 10.042 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.095 4.169 12.817 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.700 2.632 12.540 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.564 3.911 13.128 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.579 4.181 11.396 1.00 0.00 H new ATOM 227 N LEU A 16 -0.083 1.517 9.683 1.00 0.00 N ATOM 228 CA LEU A 16 -0.854 0.295 9.328 1.00 0.00 C ATOM 229 C LEU A 16 -0.263 -0.939 10.020 1.00 0.00 C ATOM 230 O LEU A 16 -0.704 -2.052 9.809 1.00 0.00 O ATOM 231 CB LEU A 16 -0.763 0.185 7.800 1.00 0.00 C ATOM 232 CG LEU A 16 0.668 0.460 7.324 1.00 0.00 C ATOM 233 CD1 LEU A 16 0.903 -0.281 6.013 1.00 0.00 C ATOM 234 CD2 LEU A 16 0.865 1.959 7.077 1.00 0.00 C ATOM 0 H LEU A 16 0.873 1.551 9.329 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.891 0.354 9.657 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.073 -0.811 7.483 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.449 0.895 7.337 1.00 0.00 H new ATOM 0 HG LEU A 16 1.368 0.123 8.089 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.919 -0.092 5.665 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.766 -1.351 6.170 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.192 0.069 5.265 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.885 2.141 6.739 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.164 2.297 6.314 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.686 2.507 8.002 1.00 0.00 H new ATOM 246 N GLY A 17 0.717 -0.749 10.862 1.00 0.00 N ATOM 247 CA GLY A 17 1.319 -1.907 11.585 1.00 0.00 C ATOM 248 C GLY A 17 2.053 -2.818 10.602 1.00 0.00 C ATOM 249 O GLY A 17 2.379 -3.944 10.919 1.00 0.00 O ATOM 0 H GLY A 17 1.127 0.159 11.081 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.011 -1.549 12.347 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.540 -2.468 12.100 1.00 0.00 H new ATOM 253 N ASN A 18 2.295 -2.341 9.405 1.00 0.00 N ATOM 254 CA ASN A 18 2.992 -3.161 8.371 1.00 0.00 C ATOM 255 C ASN A 18 1.988 -4.108 7.732 1.00 0.00 C ATOM 256 O ASN A 18 2.186 -5.305 7.685 1.00 0.00 O ATOM 257 CB ASN A 18 4.098 -3.935 9.094 1.00 0.00 C ATOM 258 CG ASN A 18 5.259 -4.188 8.132 1.00 0.00 C ATOM 259 OD1 ASN A 18 5.274 -5.177 7.426 1.00 0.00 O ATOM 260 ND2 ASN A 18 6.239 -3.329 8.071 1.00 0.00 N ATOM 0 H ASN A 18 2.034 -1.404 9.099 1.00 0.00 H new ATOM 0 HA ASN A 18 3.422 -2.547 7.580 1.00 0.00 H new ATOM 0 HB2 ASN A 18 4.446 -3.370 9.959 1.00 0.00 H new ATOM 0 HB3 ASN A 18 3.709 -4.882 9.467 1.00 0.00 H new ATOM 0 HD21 ASN A 18 7.017 -3.488 7.431 1.00 0.00 H new ATOM 0 HD22 ASN A 18 6.227 -2.499 8.663 1.00 0.00 H new ATOM 267 N GLU A 19 0.906 -3.575 7.239 1.00 0.00 N ATOM 268 CA GLU A 19 -0.114 -4.442 6.603 1.00 0.00 C ATOM 269 C GLU A 19 0.529 -5.194 5.444 1.00 0.00 C ATOM 270 O GLU A 19 0.813 -4.635 4.404 1.00 0.00 O ATOM 271 CB GLU A 19 -1.199 -3.492 6.096 1.00 0.00 C ATOM 272 CG GLU A 19 -2.454 -4.295 5.745 1.00 0.00 C ATOM 273 CD GLU A 19 -3.134 -4.772 7.030 1.00 0.00 C ATOM 274 OE1 GLU A 19 -3.892 -4.003 7.597 1.00 0.00 O ATOM 275 OE2 GLU A 19 -2.883 -5.898 7.426 1.00 0.00 O ATOM 0 H GLU A 19 0.687 -2.579 7.250 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.529 -5.180 7.290 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.431 -2.748 6.858 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.843 -2.951 5.219 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.141 -3.679 5.165 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.189 -5.150 5.123 1.00 0.00 H new ATOM 282 N ARG A 20 0.778 -6.454 5.627 1.00 0.00 N ATOM 283 CA ARG A 20 1.426 -7.243 4.540 1.00 0.00 C ATOM 284 C ARG A 20 0.556 -7.200 3.283 1.00 0.00 C ATOM 285 O ARG A 20 -0.380 -7.958 3.126 1.00 0.00 O ATOM 286 CB ARG A 20 1.512 -8.671 5.080 1.00 0.00 C ATOM 287 CG ARG A 20 2.977 -9.102 5.153 1.00 0.00 C ATOM 288 CD ARG A 20 3.401 -9.218 6.618 1.00 0.00 C ATOM 289 NE ARG A 20 2.923 -10.561 7.049 1.00 0.00 N ATOM 290 CZ ARG A 20 3.250 -11.020 8.224 1.00 0.00 C ATOM 291 NH1 ARG A 20 3.148 -10.254 9.275 1.00 0.00 N ATOM 292 NH2 ARG A 20 3.680 -12.246 8.349 1.00 0.00 N ATOM 0 H ARG A 20 0.564 -6.975 6.477 1.00 0.00 H new ATOM 0 HA ARG A 20 2.407 -6.853 4.270 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.056 -8.725 6.069 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.954 -9.349 4.434 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.112 -10.058 4.647 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.607 -8.377 4.637 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.482 -9.130 6.725 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.956 -8.427 7.222 1.00 0.00 H new ATOM 0 HE ARG A 20 2.341 -11.120 6.426 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.812 -9.296 9.177 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.404 -10.613 10.195 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.760 -12.845 7.527 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.936 -12.605 9.269 1.00 0.00 H new ATOM 306 N PHE A 21 0.873 -6.306 2.392 1.00 0.00 N ATOM 307 CA PHE A 21 0.094 -6.173 1.131 1.00 0.00 C ATOM 308 C PHE A 21 1.028 -5.694 0.018 1.00 0.00 C ATOM 309 O PHE A 21 1.395 -4.538 -0.042 1.00 0.00 O ATOM 310 CB PHE A 21 -0.973 -5.124 1.453 1.00 0.00 C ATOM 311 CG PHE A 21 -1.567 -4.572 0.179 1.00 0.00 C ATOM 312 CD1 PHE A 21 -1.647 -5.371 -0.967 1.00 0.00 C ATOM 313 CD2 PHE A 21 -2.047 -3.259 0.152 1.00 0.00 C ATOM 314 CE1 PHE A 21 -2.207 -4.852 -2.143 1.00 0.00 C ATOM 315 CE2 PHE A 21 -2.604 -2.740 -1.021 1.00 0.00 C ATOM 316 CZ PHE A 21 -2.685 -3.536 -2.169 1.00 0.00 C ATOM 0 H PHE A 21 1.650 -5.652 2.485 1.00 0.00 H new ATOM 0 HA PHE A 21 -0.355 -7.107 0.792 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.757 -5.569 2.065 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.533 -4.316 2.037 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -1.278 -6.386 -0.946 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.987 -2.645 1.038 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.270 -5.467 -3.029 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.972 -1.725 -1.041 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.116 -3.136 -3.075 1.00 0.00 H new ATOM 326 N ARG A 22 1.435 -6.577 -0.852 1.00 0.00 N ATOM 327 CA ARG A 22 2.365 -6.169 -1.942 1.00 0.00 C ATOM 328 C ARG A 22 1.631 -5.336 -2.993 1.00 0.00 C ATOM 329 O ARG A 22 0.852 -5.848 -3.774 1.00 0.00 O ATOM 330 CB ARG A 22 2.862 -7.481 -2.548 1.00 0.00 C ATOM 331 CG ARG A 22 3.892 -7.181 -3.638 1.00 0.00 C ATOM 332 CD ARG A 22 5.230 -7.825 -3.269 1.00 0.00 C ATOM 333 NE ARG A 22 4.946 -9.285 -3.209 1.00 0.00 N ATOM 334 CZ ARG A 22 5.734 -10.127 -3.819 1.00 0.00 C ATOM 335 NH1 ARG A 22 7.007 -10.154 -3.533 1.00 0.00 N ATOM 336 NH2 ARG A 22 5.247 -10.944 -4.713 1.00 0.00 N ATOM 0 H ARG A 22 1.165 -7.561 -0.855 1.00 0.00 H new ATOM 0 HA ARG A 22 3.184 -5.552 -1.572 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.307 -8.106 -1.774 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.026 -8.040 -2.967 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.544 -7.565 -4.597 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.014 -6.104 -3.751 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.995 -7.601 -4.012 1.00 0.00 H new ATOM 0 HD3 ARG A 22 5.597 -7.454 -2.312 1.00 0.00 H new ATOM 0 HE ARG A 22 4.136 -9.627 -2.692 1.00 0.00 H new ATOM 0 HH11 ARG A 22 7.386 -9.517 -2.832 1.00 0.00 H new ATOM 0 HH12 ARG A 22 7.623 -10.812 -4.010 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.251 -10.924 -4.934 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.862 -11.603 -5.191 1.00 0.00 H new ATOM 350 N ALA A 23 1.872 -4.054 -3.018 1.00 0.00 N ATOM 351 CA ALA A 23 1.187 -3.190 -4.019 1.00 0.00 C ATOM 352 C ALA A 23 2.178 -2.212 -4.662 1.00 0.00 C ATOM 353 O ALA A 23 1.824 -1.442 -5.534 1.00 0.00 O ATOM 354 CB ALA A 23 0.126 -2.432 -3.221 1.00 0.00 C ATOM 0 H ALA A 23 2.512 -3.569 -2.390 1.00 0.00 H new ATOM 0 HA ALA A 23 0.754 -3.771 -4.833 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -0.427 -1.770 -3.888 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.562 -3.143 -2.763 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.609 -1.842 -2.442 1.00 0.00 H new ATOM 360 N CYS A 24 3.415 -2.235 -4.243 1.00 0.00 N ATOM 361 CA CYS A 24 4.424 -1.307 -4.834 1.00 0.00 C ATOM 362 C CYS A 24 5.714 -1.344 -4.009 1.00 0.00 C ATOM 363 O CYS A 24 5.753 -1.874 -2.916 1.00 0.00 O ATOM 364 CB CYS A 24 3.760 0.082 -4.789 1.00 0.00 C ATOM 365 SG CYS A 24 5.001 1.401 -4.683 1.00 0.00 S ATOM 0 H CYS A 24 3.771 -2.856 -3.517 1.00 0.00 H new ATOM 0 HA CYS A 24 4.704 -1.577 -5.852 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.149 0.225 -5.680 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.090 0.140 -3.931 1.00 0.00 H new ATOM 370 N GLY A 25 6.766 -0.781 -4.529 1.00 0.00 N ATOM 371 CA GLY A 25 8.059 -0.772 -3.788 1.00 0.00 C ATOM 372 C GLY A 25 8.831 0.504 -4.123 1.00 0.00 C ATOM 373 O GLY A 25 9.979 0.459 -4.517 1.00 0.00 O ATOM 0 H GLY A 25 6.788 -0.324 -5.440 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.876 -0.827 -2.715 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.650 -1.648 -4.056 1.00 0.00 H new ATOM 377 N CYS A 26 8.211 1.643 -3.974 1.00 0.00 N ATOM 378 CA CYS A 26 8.915 2.919 -4.289 1.00 0.00 C ATOM 379 C CYS A 26 10.123 3.099 -3.358 1.00 0.00 C ATOM 380 O CYS A 26 11.150 2.476 -3.544 1.00 0.00 O ATOM 381 CB CYS A 26 7.873 4.018 -4.061 1.00 0.00 C ATOM 382 SG CYS A 26 6.886 4.235 -5.563 1.00 0.00 S ATOM 0 H CYS A 26 7.250 1.745 -3.649 1.00 0.00 H new ATOM 0 HA CYS A 26 9.301 2.941 -5.308 1.00 0.00 H new ATOM 0 HB2 CYS A 26 7.227 3.754 -3.224 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.367 4.954 -3.799 1.00 0.00 H new ATOM 387 N THR A 27 10.018 3.942 -2.363 1.00 0.00 N ATOM 388 CA THR A 27 11.173 4.141 -1.441 1.00 0.00 C ATOM 389 C THR A 27 10.742 3.951 0.018 1.00 0.00 C ATOM 390 O THR A 27 11.564 3.798 0.898 1.00 0.00 O ATOM 391 CB THR A 27 11.629 5.581 -1.680 1.00 0.00 C ATOM 392 OG1 THR A 27 10.492 6.417 -1.839 1.00 0.00 O ATOM 393 CG2 THR A 27 12.490 5.639 -2.942 1.00 0.00 C ATOM 0 H THR A 27 9.189 4.497 -2.151 1.00 0.00 H new ATOM 0 HA THR A 27 11.970 3.421 -1.627 1.00 0.00 H new ATOM 0 HB THR A 27 12.214 5.925 -0.827 1.00 0.00 H new ATOM 0 HG1 THR A 27 10.783 7.340 -1.990 1.00 0.00 H new ATOM 0 HG21 THR A 27 12.816 6.665 -3.113 1.00 0.00 H new ATOM 0 HG22 THR A 27 13.362 4.997 -2.817 1.00 0.00 H new ATOM 0 HG23 THR A 27 11.907 5.296 -3.796 1.00 0.00 H new ATOM 401 N GLY A 28 9.464 3.960 0.286 1.00 0.00 N ATOM 402 CA GLY A 28 9.008 3.778 1.695 1.00 0.00 C ATOM 403 C GLY A 28 7.544 4.208 1.834 1.00 0.00 C ATOM 404 O GLY A 28 6.685 3.416 2.163 1.00 0.00 O ATOM 0 H GLY A 28 8.722 4.084 -0.402 1.00 0.00 H new ATOM 0 HA2 GLY A 28 9.118 2.734 1.989 1.00 0.00 H new ATOM 0 HA3 GLY A 28 9.633 4.366 2.367 1.00 0.00 H new ATOM 408 N GLU A 29 7.256 5.460 1.599 1.00 0.00 N ATOM 409 CA GLU A 29 5.849 5.937 1.733 1.00 0.00 C ATOM 410 C GLU A 29 4.886 4.980 1.022 1.00 0.00 C ATOM 411 O GLU A 29 3.862 4.609 1.558 1.00 0.00 O ATOM 412 CB GLU A 29 5.831 7.324 1.081 1.00 0.00 C ATOM 413 CG GLU A 29 5.783 7.188 -0.443 1.00 0.00 C ATOM 414 CD GLU A 29 5.805 8.578 -1.081 1.00 0.00 C ATOM 415 OE1 GLU A 29 6.019 9.536 -0.358 1.00 0.00 O ATOM 416 OE2 GLU A 29 5.606 8.660 -2.282 1.00 0.00 O ATOM 0 H GLU A 29 7.932 6.171 1.321 1.00 0.00 H new ATOM 0 HA GLU A 29 5.527 5.979 2.773 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.966 7.888 1.431 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.718 7.885 1.376 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.633 6.602 -0.793 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.882 6.653 -0.743 1.00 0.00 H new ATOM 423 N LEU A 30 5.206 4.573 -0.176 1.00 0.00 N ATOM 424 CA LEU A 30 4.304 3.638 -0.907 1.00 0.00 C ATOM 425 C LEU A 30 4.616 2.197 -0.499 1.00 0.00 C ATOM 426 O LEU A 30 3.780 1.320 -0.587 1.00 0.00 O ATOM 427 CB LEU A 30 4.611 3.866 -2.390 1.00 0.00 C ATOM 428 CG LEU A 30 3.344 3.666 -3.228 1.00 0.00 C ATOM 429 CD1 LEU A 30 2.751 2.287 -2.942 1.00 0.00 C ATOM 430 CD2 LEU A 30 2.312 4.742 -2.879 1.00 0.00 C ATOM 0 H LEU A 30 6.050 4.846 -0.679 1.00 0.00 H new ATOM 0 HA LEU A 30 3.251 3.811 -0.687 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.999 4.874 -2.538 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.387 3.175 -2.719 1.00 0.00 H new ATOM 0 HG LEU A 30 3.602 3.742 -4.284 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.850 2.147 -3.539 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.479 1.518 -3.198 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.500 2.211 -1.884 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.414 4.593 -3.479 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.058 4.673 -1.821 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.729 5.727 -3.088 1.00 0.00 H new ATOM 442 N GLU A 31 5.812 1.949 -0.039 1.00 0.00 N ATOM 443 CA GLU A 31 6.171 0.568 0.386 1.00 0.00 C ATOM 444 C GLU A 31 5.124 0.044 1.371 1.00 0.00 C ATOM 445 O GLU A 31 4.688 -1.086 1.281 1.00 0.00 O ATOM 446 CB GLU A 31 7.534 0.702 1.063 1.00 0.00 C ATOM 447 CG GLU A 31 8.635 0.289 0.083 1.00 0.00 C ATOM 448 CD GLU A 31 9.948 0.091 0.843 1.00 0.00 C ATOM 449 OE1 GLU A 31 10.119 -0.966 1.429 1.00 0.00 O ATOM 450 OE2 GLU A 31 10.763 1.000 0.826 1.00 0.00 O ATOM 0 H GLU A 31 6.554 2.642 0.060 1.00 0.00 H new ATOM 0 HA GLU A 31 6.206 -0.132 -0.448 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.690 1.730 1.389 1.00 0.00 H new ATOM 0 HB3 GLU A 31 7.572 0.076 1.954 1.00 0.00 H new ATOM 0 HG2 GLU A 31 8.355 -0.633 -0.427 1.00 0.00 H new ATOM 0 HG3 GLU A 31 8.759 1.053 -0.685 1.00 0.00 H new ATOM 457 N ASN A 32 4.707 0.859 2.304 1.00 0.00 N ATOM 458 CA ASN A 32 3.681 0.402 3.275 1.00 0.00 C ATOM 459 C ASN A 32 2.347 1.072 2.960 1.00 0.00 C ATOM 460 O ASN A 32 2.233 2.280 2.973 1.00 0.00 O ATOM 461 CB ASN A 32 4.192 0.870 4.634 1.00 0.00 C ATOM 462 CG ASN A 32 5.643 0.425 4.823 1.00 0.00 C ATOM 463 OD1 ASN A 32 6.580 1.329 4.925 1.00 0.00 O flip ATOM 464 ND2 ASN A 32 5.927 -0.754 4.879 1.00 0.00 N flip ATOM 0 H ASN A 32 5.033 1.817 2.432 1.00 0.00 H new ATOM 0 HA ASN A 32 3.526 -0.676 3.244 1.00 0.00 H new ATOM 0 HB2 ASN A 32 4.123 1.955 4.705 1.00 0.00 H new ATOM 0 HB3 ASN A 32 3.569 0.458 5.428 1.00 0.00 H new ATOM 0 HD21 ASN A 32 5.195 -1.459 4.799 1.00 0.00 H new ATOM 0 HD22 ASN A 32 6.898 -1.039 5.006 1.00 0.00 H new ATOM 471 N VAL A 33 1.334 0.305 2.686 1.00 0.00 N ATOM 472 CA VAL A 33 0.017 0.921 2.382 1.00 0.00 C ATOM 473 C VAL A 33 -1.123 -0.004 2.807 1.00 0.00 C ATOM 474 O VAL A 33 -1.078 -1.202 2.609 1.00 0.00 O ATOM 475 CB VAL A 33 0.002 1.129 0.871 1.00 0.00 C ATOM 476 CG1 VAL A 33 0.358 -0.177 0.160 1.00 0.00 C ATOM 477 CG2 VAL A 33 -1.396 1.576 0.455 1.00 0.00 C ATOM 0 H VAL A 33 1.359 -0.714 2.659 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.122 1.858 2.921 1.00 0.00 H new ATOM 0 HB VAL A 33 0.735 1.888 0.596 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.345 -0.019 -0.918 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.353 -0.499 0.468 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.370 -0.945 0.423 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.423 1.729 -0.624 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -2.120 0.810 0.731 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.645 2.509 0.960 1.00 0.00 H new ATOM 487 N HIS A 34 -2.149 0.552 3.381 1.00 0.00 N ATOM 488 CA HIS A 34 -3.309 -0.273 3.817 1.00 0.00 C ATOM 489 C HIS A 34 -3.963 -0.953 2.614 1.00 0.00 C ATOM 490 O HIS A 34 -4.330 -0.311 1.650 1.00 0.00 O ATOM 491 CB HIS A 34 -4.270 0.735 4.429 1.00 0.00 C ATOM 492 CG HIS A 34 -4.043 0.825 5.904 1.00 0.00 C ATOM 493 ND1 HIS A 34 -3.864 2.053 6.542 1.00 0.00 N ATOM 494 CD2 HIS A 34 -3.945 -0.135 6.887 1.00 0.00 C ATOM 495 CE1 HIS A 34 -3.665 1.805 7.853 1.00 0.00 C ATOM 496 NE2 HIS A 34 -3.710 0.502 8.088 1.00 0.00 N ATOM 0 H HIS A 34 -2.236 1.551 3.569 1.00 0.00 H new ATOM 0 HA HIS A 34 -3.022 -1.063 4.511 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -4.126 1.713 3.970 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -5.299 0.437 4.228 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -4.036 -1.201 6.743 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -3.493 2.561 8.604 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -3.592 0.050 8.995 1.00 0.00 H new ATOM 504 N ARG A 35 -4.123 -2.245 2.667 1.00 0.00 N ATOM 505 CA ARG A 35 -4.767 -2.961 1.530 1.00 0.00 C ATOM 506 C ARG A 35 -6.254 -2.609 1.472 1.00 0.00 C ATOM 507 O ARG A 35 -6.924 -2.847 0.487 1.00 0.00 O ATOM 508 CB ARG A 35 -4.578 -4.445 1.841 1.00 0.00 C ATOM 509 CG ARG A 35 -5.151 -5.283 0.699 1.00 0.00 C ATOM 510 CD ARG A 35 -4.731 -6.742 0.883 1.00 0.00 C ATOM 511 NE ARG A 35 -5.944 -7.428 1.412 1.00 0.00 N ATOM 512 CZ ARG A 35 -6.357 -8.539 0.865 1.00 0.00 C ATOM 513 NH1 ARG A 35 -5.512 -9.312 0.240 1.00 0.00 N ATOM 514 NH2 ARG A 35 -7.615 -8.877 0.946 1.00 0.00 N ATOM 0 H ARG A 35 -3.836 -2.836 3.447 1.00 0.00 H new ATOM 0 HA ARG A 35 -4.335 -2.691 0.567 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.519 -4.668 1.974 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.076 -4.698 2.777 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.238 -5.204 0.685 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.792 -4.907 -0.259 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.409 -7.182 -0.061 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.895 -6.828 1.577 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.452 -7.029 2.202 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.529 -9.048 0.179 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.835 -10.180 -0.187 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -8.275 -8.273 1.436 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.938 -9.745 0.519 1.00 0.00 H new ATOM 528 N SER A 36 -6.776 -2.049 2.529 1.00 0.00 N ATOM 529 CA SER A 36 -8.221 -1.686 2.546 1.00 0.00 C ATOM 530 C SER A 36 -8.470 -0.402 1.746 1.00 0.00 C ATOM 531 O SER A 36 -9.266 -0.380 0.828 1.00 0.00 O ATOM 532 CB SER A 36 -8.556 -1.470 4.020 1.00 0.00 C ATOM 533 OG SER A 36 -9.967 -1.403 4.176 1.00 0.00 O ATOM 0 H SER A 36 -6.263 -1.827 3.382 1.00 0.00 H new ATOM 0 HA SER A 36 -8.840 -2.460 2.091 1.00 0.00 H new ATOM 0 HB2 SER A 36 -8.151 -2.285 4.620 1.00 0.00 H new ATOM 0 HB3 SER A 36 -8.095 -0.550 4.379 1.00 0.00 H new ATOM 0 HG SER A 36 -10.185 -1.266 5.121 1.00 0.00 H new ATOM 539 N CYS A 37 -7.810 0.673 2.090 1.00 0.00 N ATOM 540 CA CYS A 37 -8.046 1.948 1.338 1.00 0.00 C ATOM 541 C CYS A 37 -7.255 1.982 0.023 1.00 0.00 C ATOM 542 O CYS A 37 -7.614 2.695 -0.889 1.00 0.00 O ATOM 543 CB CYS A 37 -7.634 3.113 2.256 1.00 0.00 C ATOM 544 SG CYS A 37 -6.090 2.759 3.135 1.00 0.00 S ATOM 0 H CYS A 37 -7.128 0.728 2.846 1.00 0.00 H new ATOM 0 HA CYS A 37 -9.099 2.028 1.068 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.515 4.020 1.663 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -8.428 3.306 2.978 1.00 0.00 H new ATOM 550 N LEU A 38 -6.199 1.224 -0.106 1.00 0.00 N ATOM 551 CA LEU A 38 -5.443 1.252 -1.397 1.00 0.00 C ATOM 552 C LEU A 38 -6.163 0.385 -2.433 1.00 0.00 C ATOM 553 O LEU A 38 -6.576 0.857 -3.473 1.00 0.00 O ATOM 554 CB LEU A 38 -4.055 0.684 -1.088 1.00 0.00 C ATOM 555 CG LEU A 38 -3.366 0.254 -2.391 1.00 0.00 C ATOM 556 CD1 LEU A 38 -3.483 1.364 -3.436 1.00 0.00 C ATOM 557 CD2 LEU A 38 -1.883 -0.021 -2.127 1.00 0.00 C ATOM 0 H LEU A 38 -5.831 0.597 0.610 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.370 2.260 -1.806 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.451 1.434 -0.577 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -4.143 -0.168 -0.414 1.00 0.00 H new ATOM 0 HG LEU A 38 -3.851 -0.650 -2.760 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -2.991 1.050 -4.357 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -4.535 1.565 -3.637 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -3.006 2.269 -3.060 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -1.399 -0.326 -3.055 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.407 0.884 -1.749 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.786 -0.817 -1.389 1.00 0.00 H new ATOM 569 N SER A 39 -6.328 -0.879 -2.152 1.00 0.00 N ATOM 570 CA SER A 39 -7.031 -1.774 -3.113 1.00 0.00 C ATOM 571 C SER A 39 -8.370 -1.151 -3.516 1.00 0.00 C ATOM 572 O SER A 39 -8.804 -1.263 -4.645 1.00 0.00 O ATOM 573 CB SER A 39 -7.256 -3.075 -2.344 1.00 0.00 C ATOM 574 OG SER A 39 -7.531 -4.123 -3.263 1.00 0.00 O ATOM 0 H SER A 39 -6.005 -1.331 -1.296 1.00 0.00 H new ATOM 0 HA SER A 39 -6.462 -1.936 -4.029 1.00 0.00 H new ATOM 0 HB2 SER A 39 -6.374 -3.318 -1.752 1.00 0.00 H new ATOM 0 HB3 SER A 39 -8.086 -2.960 -1.647 1.00 0.00 H new ATOM 0 HG SER A 39 -7.845 -4.912 -2.775 1.00 0.00 H new ATOM 580 N THR A 40 -9.022 -0.490 -2.598 1.00 0.00 N ATOM 581 CA THR A 40 -10.330 0.146 -2.926 1.00 0.00 C ATOM 582 C THR A 40 -10.094 1.512 -3.573 1.00 0.00 C ATOM 583 O THR A 40 -10.845 1.943 -4.427 1.00 0.00 O ATOM 584 CB THR A 40 -11.044 0.301 -1.583 1.00 0.00 C ATOM 585 OG1 THR A 40 -12.414 0.603 -1.807 1.00 0.00 O ATOM 586 CG2 THR A 40 -10.395 1.432 -0.785 1.00 0.00 C ATOM 0 H THR A 40 -8.706 -0.363 -1.637 1.00 0.00 H new ATOM 0 HA THR A 40 -10.917 -0.445 -3.629 1.00 0.00 H new ATOM 0 HB THR A 40 -10.964 -0.629 -1.021 1.00 0.00 H new ATOM 0 HG1 THR A 40 -12.872 0.701 -0.946 1.00 0.00 H new ATOM 0 HG21 THR A 40 -10.905 1.541 0.172 1.00 0.00 H new ATOM 0 HG22 THR A 40 -9.344 1.199 -0.612 1.00 0.00 H new ATOM 0 HG23 THR A 40 -10.472 2.364 -1.346 1.00 0.00 H new ATOM 594 N TRP A 41 -9.053 2.198 -3.182 1.00 0.00 N ATOM 595 CA TRP A 41 -8.774 3.529 -3.790 1.00 0.00 C ATOM 596 C TRP A 41 -8.478 3.353 -5.280 1.00 0.00 C ATOM 597 O TRP A 41 -9.144 3.918 -6.125 1.00 0.00 O ATOM 598 CB TRP A 41 -7.550 4.063 -3.041 1.00 0.00 C ATOM 599 CG TRP A 41 -6.892 5.142 -3.842 1.00 0.00 C ATOM 600 CD1 TRP A 41 -7.328 6.420 -3.924 1.00 0.00 C ATOM 601 CD2 TRP A 41 -5.695 5.063 -4.672 1.00 0.00 C ATOM 602 NE1 TRP A 41 -6.474 7.132 -4.747 1.00 0.00 N ATOM 603 CE2 TRP A 41 -5.453 6.340 -5.233 1.00 0.00 C ATOM 604 CE3 TRP A 41 -4.804 4.019 -4.989 1.00 0.00 C ATOM 605 CZ2 TRP A 41 -4.366 6.573 -6.077 1.00 0.00 C ATOM 606 CZ3 TRP A 41 -3.710 4.252 -5.838 1.00 0.00 C ATOM 607 CH2 TRP A 41 -3.491 5.527 -6.381 1.00 0.00 C ATOM 0 H TRP A 41 -8.387 1.895 -2.471 1.00 0.00 H new ATOM 0 HA TRP A 41 -9.615 4.218 -3.710 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -7.850 4.452 -2.068 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -6.844 3.253 -2.857 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -8.200 6.819 -3.428 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -6.585 8.122 -4.968 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -4.963 3.034 -4.577 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -4.202 7.556 -6.493 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -3.033 3.445 -6.074 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -2.647 5.700 -7.033 1.00 0.00 H new ATOM 618 N LEU A 42 -7.492 2.563 -5.611 1.00 0.00 N ATOM 619 CA LEU A 42 -7.173 2.347 -7.051 1.00 0.00 C ATOM 620 C LEU A 42 -8.417 1.833 -7.779 1.00 0.00 C ATOM 621 O LEU A 42 -8.627 2.113 -8.942 1.00 0.00 O ATOM 622 CB LEU A 42 -6.059 1.295 -7.078 1.00 0.00 C ATOM 623 CG LEU A 42 -6.460 0.079 -6.239 1.00 0.00 C ATOM 624 CD1 LEU A 42 -7.135 -0.965 -7.129 1.00 0.00 C ATOM 625 CD2 LEU A 42 -5.207 -0.531 -5.612 1.00 0.00 C ATOM 0 H LEU A 42 -6.898 2.061 -4.951 1.00 0.00 H new ATOM 0 HA LEU A 42 -6.859 3.266 -7.546 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -5.863 0.988 -8.105 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -5.134 1.724 -6.692 1.00 0.00 H new ATOM 0 HG LEU A 42 -7.154 0.391 -5.459 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -7.418 -1.828 -6.527 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -8.026 -0.533 -7.585 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -6.443 -1.279 -7.910 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -5.485 -1.398 -5.013 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.519 -0.840 -6.399 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -4.721 0.209 -4.976 1.00 0.00 H new ATOM 637 N THR A 43 -9.250 1.091 -7.098 1.00 0.00 N ATOM 638 CA THR A 43 -10.485 0.572 -7.750 1.00 0.00 C ATOM 639 C THR A 43 -11.399 1.744 -8.108 1.00 0.00 C ATOM 640 O THR A 43 -11.869 1.863 -9.222 1.00 0.00 O ATOM 641 CB THR A 43 -11.144 -0.331 -6.706 1.00 0.00 C ATOM 642 OG1 THR A 43 -10.310 -1.454 -6.460 1.00 0.00 O ATOM 643 CG2 THR A 43 -12.501 -0.807 -7.227 1.00 0.00 C ATOM 0 H THR A 43 -9.128 0.823 -6.121 1.00 0.00 H new ATOM 0 HA THR A 43 -10.277 0.027 -8.671 1.00 0.00 H new ATOM 0 HB THR A 43 -11.287 0.226 -5.780 1.00 0.00 H new ATOM 0 HG1 THR A 43 -9.984 -1.423 -5.537 1.00 0.00 H new ATOM 0 HG21 THR A 43 -12.971 -1.451 -6.483 1.00 0.00 H new ATOM 0 HG22 THR A 43 -13.141 0.055 -7.417 1.00 0.00 H new ATOM 0 HG23 THR A 43 -12.360 -1.365 -8.153 1.00 0.00 H new ATOM 651 N ILE A 44 -11.642 2.622 -7.172 1.00 0.00 N ATOM 652 CA ILE A 44 -12.508 3.797 -7.461 1.00 0.00 C ATOM 653 C ILE A 44 -11.775 4.744 -8.411 1.00 0.00 C ATOM 654 O ILE A 44 -12.352 5.291 -9.330 1.00 0.00 O ATOM 655 CB ILE A 44 -12.740 4.464 -6.106 1.00 0.00 C ATOM 656 CG1 ILE A 44 -13.624 3.563 -5.239 1.00 0.00 C ATOM 657 CG2 ILE A 44 -13.434 5.813 -6.310 1.00 0.00 C ATOM 658 CD1 ILE A 44 -13.300 3.799 -3.763 1.00 0.00 C ATOM 0 H ILE A 44 -11.277 2.575 -6.221 1.00 0.00 H new ATOM 0 HA ILE A 44 -13.449 3.521 -7.936 1.00 0.00 H new ATOM 0 HB ILE A 44 -11.782 4.621 -5.611 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -14.676 3.775 -5.430 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -13.458 2.517 -5.496 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -13.599 6.287 -5.343 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -12.806 6.456 -6.927 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -14.392 5.658 -6.806 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -13.929 3.158 -3.145 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -12.252 3.565 -3.579 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -13.488 4.843 -3.512 1.00 0.00 H new ATOM 670 N SER A 45 -10.501 4.931 -8.199 1.00 0.00 N ATOM 671 CA SER A 45 -9.717 5.830 -9.093 1.00 0.00 C ATOM 672 C SER A 45 -9.346 5.085 -10.378 1.00 0.00 C ATOM 673 O SER A 45 -8.773 5.647 -11.290 1.00 0.00 O ATOM 674 CB SER A 45 -8.465 6.185 -8.296 1.00 0.00 C ATOM 675 OG SER A 45 -8.212 7.579 -8.413 1.00 0.00 O ATOM 0 H SER A 45 -9.968 4.499 -7.444 1.00 0.00 H new ATOM 0 HA SER A 45 -10.274 6.720 -9.386 1.00 0.00 H new ATOM 0 HB2 SER A 45 -8.598 5.915 -7.248 1.00 0.00 H new ATOM 0 HB3 SER A 45 -7.612 5.617 -8.666 1.00 0.00 H new ATOM 0 HG SER A 45 -7.409 7.810 -7.901 1.00 0.00 H new ATOM 681 N ARG A 46 -9.671 3.822 -10.454 1.00 0.00 N ATOM 682 CA ARG A 46 -9.342 3.033 -11.676 1.00 0.00 C ATOM 683 C ARG A 46 -7.825 2.903 -11.838 1.00 0.00 C ATOM 684 O ARG A 46 -7.232 3.490 -12.720 1.00 0.00 O ATOM 685 CB ARG A 46 -9.943 3.825 -12.837 1.00 0.00 C ATOM 686 CG ARG A 46 -11.097 3.031 -13.450 1.00 0.00 C ATOM 687 CD ARG A 46 -10.875 2.888 -14.958 1.00 0.00 C ATOM 688 NE ARG A 46 -10.677 1.429 -15.181 1.00 0.00 N ATOM 689 CZ ARG A 46 -11.707 0.627 -15.211 1.00 0.00 C ATOM 690 NH1 ARG A 46 -12.803 0.993 -15.817 1.00 0.00 N ATOM 691 NH2 ARG A 46 -11.640 -0.541 -14.633 1.00 0.00 N ATOM 0 H ARG A 46 -10.152 3.302 -9.720 1.00 0.00 H new ATOM 0 HA ARG A 46 -9.739 2.019 -11.628 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -10.300 4.793 -12.485 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -9.181 4.021 -13.591 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -11.162 2.047 -12.986 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -12.043 3.537 -13.257 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -11.731 3.261 -15.520 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -10.006 3.459 -15.285 1.00 0.00 H new ATOM 0 HE ARG A 46 -9.736 1.056 -15.310 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -12.856 1.906 -16.268 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -13.607 0.366 -15.840 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -10.784 -0.827 -14.158 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -12.444 -1.168 -14.656 1.00 0.00 H new ATOM 705 N ASN A 47 -7.194 2.134 -10.993 1.00 0.00 N ATOM 706 CA ASN A 47 -5.717 1.963 -11.101 1.00 0.00 C ATOM 707 C ASN A 47 -5.347 0.486 -10.933 1.00 0.00 C ATOM 708 O ASN A 47 -5.975 -0.240 -10.190 1.00 0.00 O ATOM 709 CB ASN A 47 -5.136 2.798 -9.961 1.00 0.00 C ATOM 710 CG ASN A 47 -5.115 4.271 -10.371 1.00 0.00 C ATOM 711 OD1 ASN A 47 -5.778 4.660 -11.312 1.00 0.00 O ATOM 712 ND2 ASN A 47 -4.374 5.111 -9.703 1.00 0.00 N ATOM 0 H ASN A 47 -7.637 1.617 -10.233 1.00 0.00 H new ATOM 0 HA ASN A 47 -5.332 2.279 -12.070 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -5.734 2.669 -9.059 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -4.127 2.460 -9.725 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -4.351 6.095 -9.970 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -3.818 4.784 -8.913 1.00 0.00 H new ATOM 719 N THR A 48 -4.335 0.037 -11.622 1.00 0.00 N ATOM 720 CA THR A 48 -3.933 -1.394 -11.505 1.00 0.00 C ATOM 721 C THR A 48 -2.503 -1.504 -10.967 1.00 0.00 C ATOM 722 O THR A 48 -2.117 -2.512 -10.410 1.00 0.00 O ATOM 723 CB THR A 48 -4.014 -1.941 -12.931 1.00 0.00 C ATOM 724 OG1 THR A 48 -3.058 -1.278 -13.745 1.00 0.00 O ATOM 725 CG2 THR A 48 -5.418 -1.700 -13.491 1.00 0.00 C ATOM 0 H THR A 48 -3.770 0.597 -12.260 1.00 0.00 H new ATOM 0 HA THR A 48 -4.571 -1.948 -10.816 1.00 0.00 H new ATOM 0 HB THR A 48 -3.806 -3.011 -12.924 1.00 0.00 H new ATOM 0 HG1 THR A 48 -3.107 -1.628 -14.659 1.00 0.00 H new ATOM 0 HG21 THR A 48 -5.476 -2.090 -14.507 1.00 0.00 H new ATOM 0 HG22 THR A 48 -6.152 -2.208 -12.865 1.00 0.00 H new ATOM 0 HG23 THR A 48 -5.627 -0.630 -13.500 1.00 0.00 H new ATOM 733 N ALA A 49 -1.714 -0.478 -11.131 1.00 0.00 N ATOM 734 CA ALA A 49 -0.310 -0.533 -10.628 1.00 0.00 C ATOM 735 C ALA A 49 0.147 0.857 -10.178 1.00 0.00 C ATOM 736 O ALA A 49 -0.319 1.866 -10.669 1.00 0.00 O ATOM 737 CB ALA A 49 0.518 -1.011 -11.819 1.00 0.00 C ATOM 0 H ALA A 49 -1.978 0.394 -11.590 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.205 -1.194 -9.767 1.00 0.00 H new ATOM 0 HB1 ALA A 49 1.567 -1.078 -11.530 1.00 0.00 H new ATOM 0 HB2 ALA A 49 0.166 -1.992 -12.136 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.413 -0.304 -12.642 1.00 0.00 H new ATOM 743 N CYS A 50 1.060 0.915 -9.248 1.00 0.00 N ATOM 744 CA CYS A 50 1.550 2.240 -8.767 1.00 0.00 C ATOM 745 C CYS A 50 2.044 3.079 -9.948 1.00 0.00 C ATOM 746 O CYS A 50 2.682 2.580 -10.854 1.00 0.00 O ATOM 747 CB CYS A 50 2.704 1.914 -7.817 1.00 0.00 C ATOM 748 SG CYS A 50 3.268 3.430 -7.003 1.00 0.00 S ATOM 0 H CYS A 50 1.488 0.105 -8.800 1.00 0.00 H new ATOM 0 HA CYS A 50 0.768 2.817 -8.273 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.380 1.188 -7.071 1.00 0.00 H new ATOM 0 HB3 CYS A 50 3.526 1.459 -8.370 1.00 0.00 H new ATOM 754 N GLN A 51 1.751 4.350 -9.947 1.00 0.00 N ATOM 755 CA GLN A 51 2.203 5.220 -11.070 1.00 0.00 C ATOM 756 C GLN A 51 3.566 5.837 -10.746 1.00 0.00 C ATOM 757 O GLN A 51 4.098 6.620 -11.507 1.00 0.00 O ATOM 758 CB GLN A 51 1.134 6.307 -11.181 1.00 0.00 C ATOM 759 CG GLN A 51 1.231 7.247 -9.976 1.00 0.00 C ATOM 760 CD GLN A 51 0.397 8.501 -10.238 1.00 0.00 C ATOM 761 OE1 GLN A 51 0.504 9.114 -11.386 1.00 0.00 O flip ATOM 762 NE2 GLN A 51 -0.359 8.931 -9.389 1.00 0.00 N flip ATOM 0 H GLN A 51 1.218 4.824 -9.218 1.00 0.00 H new ATOM 0 HA GLN A 51 2.320 4.666 -12.001 1.00 0.00 H new ATOM 0 HB2 GLN A 51 1.267 6.869 -12.105 1.00 0.00 H new ATOM 0 HB3 GLN A 51 0.143 5.854 -11.223 1.00 0.00 H new ATOM 0 HG2 GLN A 51 0.875 6.742 -9.078 1.00 0.00 H new ATOM 0 HG3 GLN A 51 2.271 7.520 -9.797 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -0.443 8.453 -8.492 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -0.909 9.770 -9.574 1.00 0.00 H new ATOM 771 N ILE A 52 4.132 5.493 -9.622 1.00 0.00 N ATOM 772 CA ILE A 52 5.457 6.064 -9.252 1.00 0.00 C ATOM 773 C ILE A 52 6.583 5.118 -9.680 1.00 0.00 C ATOM 774 O ILE A 52 7.581 5.537 -10.233 1.00 0.00 O ATOM 775 CB ILE A 52 5.420 6.206 -7.729 1.00 0.00 C ATOM 776 CG1 ILE A 52 4.340 7.217 -7.339 1.00 0.00 C ATOM 777 CG2 ILE A 52 6.780 6.700 -7.232 1.00 0.00 C ATOM 778 CD1 ILE A 52 3.417 6.602 -6.285 1.00 0.00 C ATOM 0 H ILE A 52 3.735 4.842 -8.945 1.00 0.00 H new ATOM 0 HA ILE A 52 5.645 7.019 -9.743 1.00 0.00 H new ATOM 0 HB ILE A 52 5.195 5.239 -7.278 1.00 0.00 H new ATOM 0 HG12 ILE A 52 4.801 8.124 -6.948 1.00 0.00 H new ATOM 0 HG13 ILE A 52 3.763 7.506 -8.218 1.00 0.00 H new ATOM 0 HG21 ILE A 52 6.756 6.802 -6.147 1.00 0.00 H new ATOM 0 HG22 ILE A 52 7.552 5.983 -7.512 1.00 0.00 H new ATOM 0 HG23 ILE A 52 7.003 7.667 -7.682 1.00 0.00 H new ATOM 0 HD11 ILE A 52 2.648 7.324 -6.009 1.00 0.00 H new ATOM 0 HD12 ILE A 52 2.945 5.708 -6.692 1.00 0.00 H new ATOM 0 HD13 ILE A 52 3.999 6.336 -5.403 1.00 0.00 H new ATOM 790 N CYS A 53 6.432 3.845 -9.430 1.00 0.00 N ATOM 791 CA CYS A 53 7.498 2.878 -9.824 1.00 0.00 C ATOM 792 C CYS A 53 6.984 1.946 -10.927 1.00 0.00 C ATOM 793 O CYS A 53 7.752 1.303 -11.616 1.00 0.00 O ATOM 794 CB CYS A 53 7.806 2.087 -8.554 1.00 0.00 C ATOM 795 SG CYS A 53 6.299 1.275 -7.968 1.00 0.00 S ATOM 0 H CYS A 53 5.619 3.433 -8.971 1.00 0.00 H new ATOM 0 HA CYS A 53 8.384 3.377 -10.217 1.00 0.00 H new ATOM 0 HB2 CYS A 53 8.578 1.344 -8.754 1.00 0.00 H new ATOM 0 HB3 CYS A 53 8.196 2.753 -7.784 1.00 0.00 H new ATOM 801 N GLY A 54 5.693 1.871 -11.102 1.00 0.00 N ATOM 802 CA GLY A 54 5.132 0.987 -12.163 1.00 0.00 C ATOM 803 C GLY A 54 4.891 -0.418 -11.604 1.00 0.00 C ATOM 804 O GLY A 54 4.899 -1.392 -12.330 1.00 0.00 O ATOM 0 H GLY A 54 5.002 2.384 -10.555 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.197 1.403 -12.537 1.00 0.00 H new ATOM 0 HA3 GLY A 54 5.819 0.938 -13.007 1.00 0.00 H new ATOM 808 N VAL A 55 4.670 -0.536 -10.322 1.00 0.00 N ATOM 809 CA VAL A 55 4.422 -1.886 -9.735 1.00 0.00 C ATOM 810 C VAL A 55 2.917 -2.152 -9.658 1.00 0.00 C ATOM 811 O VAL A 55 2.126 -1.244 -9.509 1.00 0.00 O ATOM 812 CB VAL A 55 5.028 -1.834 -8.334 1.00 0.00 C ATOM 813 CG1 VAL A 55 4.723 -3.139 -7.597 1.00 0.00 C ATOM 814 CG2 VAL A 55 6.544 -1.656 -8.440 1.00 0.00 C ATOM 0 H VAL A 55 4.650 0.239 -9.659 1.00 0.00 H new ATOM 0 HA VAL A 55 4.861 -2.684 -10.334 1.00 0.00 H new ATOM 0 HB VAL A 55 4.599 -0.996 -7.785 1.00 0.00 H new ATOM 0 HG11 VAL A 55 5.156 -3.102 -6.597 1.00 0.00 H new ATOM 0 HG12 VAL A 55 3.644 -3.270 -7.521 1.00 0.00 H new ATOM 0 HG13 VAL A 55 5.152 -3.976 -8.147 1.00 0.00 H new ATOM 0 HG21 VAL A 55 6.977 -1.619 -7.440 1.00 0.00 H new ATOM 0 HG22 VAL A 55 6.971 -2.495 -8.989 1.00 0.00 H new ATOM 0 HG23 VAL A 55 6.765 -0.727 -8.966 1.00 0.00 H new ATOM 824 N VAL A 56 2.513 -3.386 -9.761 1.00 0.00 N ATOM 825 CA VAL A 56 1.056 -3.698 -9.698 1.00 0.00 C ATOM 826 C VAL A 56 0.596 -3.805 -8.242 1.00 0.00 C ATOM 827 O VAL A 56 1.336 -4.227 -7.375 1.00 0.00 O ATOM 828 CB VAL A 56 0.901 -5.042 -10.408 1.00 0.00 C ATOM 829 CG1 VAL A 56 -0.571 -5.264 -10.753 1.00 0.00 C ATOM 830 CG2 VAL A 56 1.730 -5.042 -11.695 1.00 0.00 C ATOM 0 H VAL A 56 3.126 -4.192 -9.886 1.00 0.00 H new ATOM 0 HA VAL A 56 0.452 -2.920 -10.165 1.00 0.00 H new ATOM 0 HB VAL A 56 1.249 -5.841 -9.753 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -0.685 -6.222 -11.260 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -1.163 -5.265 -9.838 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -0.916 -4.464 -11.408 1.00 0.00 H new ATOM 0 HG21 VAL A 56 1.618 -6.002 -12.200 1.00 0.00 H new ATOM 0 HG22 VAL A 56 1.383 -4.244 -12.351 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.780 -4.881 -11.451 1.00 0.00 H new ATOM 840 N TYR A 57 -0.624 -3.428 -7.968 1.00 0.00 N ATOM 841 CA TYR A 57 -1.133 -3.510 -6.570 1.00 0.00 C ATOM 842 C TYR A 57 -1.336 -4.974 -6.177 1.00 0.00 C ATOM 843 O TYR A 57 -1.211 -5.344 -5.026 1.00 0.00 O ATOM 844 CB TYR A 57 -2.464 -2.763 -6.589 1.00 0.00 C ATOM 845 CG TYR A 57 -2.226 -1.357 -7.074 1.00 0.00 C ATOM 846 CD1 TYR A 57 -1.259 -0.561 -6.450 1.00 0.00 C ATOM 847 CD2 TYR A 57 -2.962 -0.852 -8.150 1.00 0.00 C ATOM 848 CE1 TYR A 57 -1.027 0.741 -6.902 1.00 0.00 C ATOM 849 CE2 TYR A 57 -2.730 0.451 -8.604 1.00 0.00 C ATOM 850 CZ TYR A 57 -1.763 1.250 -7.980 1.00 0.00 C ATOM 851 OH TYR A 57 -1.534 2.534 -8.428 1.00 0.00 O ATOM 0 H TYR A 57 -1.289 -3.067 -8.652 1.00 0.00 H new ATOM 0 HA TYR A 57 -0.441 -3.079 -5.846 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -3.173 -3.272 -7.242 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -2.903 -2.749 -5.591 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -0.692 -0.953 -5.619 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -3.709 -1.467 -8.630 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -0.280 1.355 -6.420 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -3.297 0.841 -9.436 1.00 0.00 H new ATOM 0 HH TYR A 57 -1.450 2.530 -9.404 1.00 0.00 H new ATOM 861 N ASN A 58 -1.641 -5.808 -7.131 1.00 0.00 N ATOM 862 CA ASN A 58 -1.848 -7.254 -6.826 1.00 0.00 C ATOM 863 C ASN A 58 -2.703 -7.413 -5.566 1.00 0.00 C ATOM 864 O ASN A 58 -2.201 -7.693 -4.495 1.00 0.00 O ATOM 865 CB ASN A 58 -0.442 -7.811 -6.594 1.00 0.00 C ATOM 866 CG ASN A 58 -0.315 -9.179 -7.270 1.00 0.00 C ATOM 867 OD1 ASN A 58 -1.293 -9.880 -7.439 1.00 0.00 O ATOM 868 ND2 ASN A 58 0.859 -9.590 -7.664 1.00 0.00 N ATOM 0 H ASN A 58 -1.756 -5.552 -8.111 1.00 0.00 H new ATOM 0 HA ASN A 58 -2.368 -7.776 -7.629 1.00 0.00 H new ATOM 0 HB2 ASN A 58 0.303 -7.125 -6.996 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -0.248 -7.902 -5.525 1.00 0.00 H new ATOM 0 HD21 ASN A 58 0.956 -10.500 -8.114 1.00 0.00 H new ATOM 0 HD22 ASN A 58 1.680 -9.001 -7.522 1.00 0.00 H new ATOM 875 N THR A 59 -3.991 -7.241 -5.686 1.00 0.00 N ATOM 876 CA THR A 59 -4.875 -7.385 -4.493 1.00 0.00 C ATOM 877 C THR A 59 -5.777 -8.613 -4.651 1.00 0.00 C ATOM 878 O THR A 59 -6.432 -8.786 -5.659 1.00 0.00 O ATOM 879 CB THR A 59 -5.711 -6.104 -4.462 1.00 0.00 C ATOM 880 OG1 THR A 59 -6.704 -6.164 -5.476 1.00 0.00 O ATOM 881 CG2 THR A 59 -4.804 -4.896 -4.703 1.00 0.00 C ATOM 0 H THR A 59 -4.469 -7.007 -6.556 1.00 0.00 H new ATOM 0 HA THR A 59 -4.309 -7.523 -3.572 1.00 0.00 H new ATOM 0 HB THR A 59 -6.192 -6.006 -3.489 1.00 0.00 H new ATOM 0 HG1 THR A 59 -6.670 -7.039 -5.916 1.00 0.00 H new ATOM 0 HG21 THR A 59 -5.400 -3.984 -4.681 1.00 0.00 H new ATOM 0 HG22 THR A 59 -4.043 -4.851 -3.924 1.00 0.00 H new ATOM 0 HG23 THR A 59 -4.322 -4.991 -5.676 1.00 0.00 H new ATOM 889 N ARG A 60 -5.817 -9.463 -3.662 1.00 0.00 N ATOM 890 CA ARG A 60 -6.677 -10.675 -3.758 1.00 0.00 C ATOM 891 C ARG A 60 -6.479 -11.363 -5.111 1.00 0.00 C ATOM 892 O ARG A 60 -5.437 -11.968 -5.298 1.00 0.00 O ATOM 893 CB ARG A 60 -8.105 -10.151 -3.626 1.00 0.00 C ATOM 894 CG ARG A 60 -9.012 -11.270 -3.119 1.00 0.00 C ATOM 895 CD ARG A 60 -8.768 -11.490 -1.625 1.00 0.00 C ATOM 896 NE ARG A 60 -9.388 -12.811 -1.326 1.00 0.00 N ATOM 897 CZ ARG A 60 -8.758 -13.670 -0.572 1.00 0.00 C ATOM 898 NH1 ARG A 60 -9.129 -13.845 0.668 1.00 0.00 N ATOM 899 NH2 ARG A 60 -7.759 -14.355 -1.057 1.00 0.00 N ATOM 900 OXT ARG A 60 -7.373 -11.272 -5.937 1.00 0.00 O ATOM 0 H ARG A 60 -5.292 -9.370 -2.793 1.00 0.00 H new ATOM 0 HA ARG A 60 -6.439 -11.414 -2.993 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -8.132 -9.306 -2.938 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -8.461 -9.788 -4.590 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -10.057 -11.012 -3.293 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -8.814 -12.190 -3.670 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -7.703 -11.492 -1.395 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -9.221 -10.697 -1.030 1.00 0.00 H new ATOM 0 HE ARG A 60 -10.304 -13.044 -1.710 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -9.911 -13.310 1.047 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -8.637 -14.516 1.258 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -7.470 -14.219 -2.026 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -7.267 -15.026 -0.467 1.00 0.00 H new TER 914 ARG A 60 HETATM 915 ZN ZN A1061 -4.570 3.346 4.902 1.00 0.00 ZN HETATM 916 ZN ZN A1062 5.385 2.842 -6.415 1.00 0.00 ZN