USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=11 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 Single : A 1 MET CE :methyl -160:sc= 0 (180deg=-0.706) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN :FLIP amide:sc= -2.41! C(o=-3.4!,f=-2.4!) USER MOD Single : A 27 THR OG1 : rot 180:sc=0.000294 USER MOD Single : A 32 ASN : amide:sc= -2.14 X(o=-2.1,f=-1.7) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot -107:sc= 1.01 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 76:sc= 1.18 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 47 ASN : amide:sc= -3.64! X(o=-3.6!,f=-3.7) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= -0.0529 X(o=-0.053,f=-0.23) USER MOD Single : A 57 TYR OH : rot 180:sc= -0.381 USER MOD Single : A 58 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 THR OG1 : rot 8:sc= 0.626! USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.354 -6.393 5.110 1.00 0.00 N ATOM 2 CA MET A 1 14.585 -5.909 5.798 1.00 0.00 C ATOM 3 C MET A 1 14.329 -4.543 6.444 1.00 0.00 C ATOM 4 O MET A 1 15.101 -3.618 6.286 1.00 0.00 O ATOM 5 CB MET A 1 15.637 -5.789 4.695 1.00 0.00 C ATOM 6 CG MET A 1 16.362 -7.127 4.531 1.00 0.00 C ATOM 7 SD MET A 1 18.048 -6.829 3.942 1.00 0.00 S ATOM 8 CE MET A 1 17.605 -5.896 2.456 1.00 0.00 C ATOM 0 H1 MET A 1 13.540 -7.320 4.676 1.00 0.00 H new ATOM 0 H2 MET A 1 12.583 -6.483 5.802 1.00 0.00 H new ATOM 0 H3 MET A 1 13.079 -5.714 4.372 1.00 0.00 H new ATOM 0 HA MET A 1 14.903 -6.583 6.593 1.00 0.00 H new ATOM 0 HB2 MET A 1 15.163 -5.503 3.756 1.00 0.00 H new ATOM 0 HB3 MET A 1 16.352 -5.004 4.944 1.00 0.00 H new ATOM 0 HG2 MET A 1 16.386 -7.659 5.482 1.00 0.00 H new ATOM 0 HG3 MET A 1 15.825 -7.760 3.825 1.00 0.00 H new ATOM 0 HE1 MET A 1 18.440 -5.910 1.755 1.00 0.00 H new ATOM 0 HE2 MET A 1 16.731 -6.350 1.988 1.00 0.00 H new ATOM 0 HE3 MET A 1 17.376 -4.866 2.728 1.00 0.00 H new ATOM 20 N GLU A 2 13.251 -4.411 7.170 1.00 0.00 N ATOM 21 CA GLU A 2 12.948 -3.104 7.824 1.00 0.00 C ATOM 22 C GLU A 2 12.883 -3.271 9.343 1.00 0.00 C ATOM 23 O GLU A 2 13.632 -2.658 10.076 1.00 0.00 O ATOM 24 CB GLU A 2 11.581 -2.696 7.277 1.00 0.00 C ATOM 25 CG GLU A 2 11.686 -2.457 5.769 1.00 0.00 C ATOM 26 CD GLU A 2 11.436 -0.979 5.468 1.00 0.00 C ATOM 27 OE1 GLU A 2 10.578 -0.400 6.114 1.00 0.00 O ATOM 28 OE2 GLU A 2 12.108 -0.451 4.597 1.00 0.00 O ATOM 0 H GLU A 2 12.568 -5.150 7.338 1.00 0.00 H new ATOM 0 HA GLU A 2 13.713 -2.356 7.619 1.00 0.00 H new ATOM 0 HB2 GLU A 2 10.848 -3.476 7.482 1.00 0.00 H new ATOM 0 HB3 GLU A 2 11.233 -1.792 7.776 1.00 0.00 H new ATOM 0 HG2 GLU A 2 12.673 -2.750 5.412 1.00 0.00 H new ATOM 0 HG3 GLU A 2 10.960 -3.075 5.241 1.00 0.00 H new ATOM 35 N ASP A 3 11.989 -4.097 9.811 1.00 0.00 N ATOM 36 CA ASP A 3 11.851 -4.323 11.282 1.00 0.00 C ATOM 37 C ASP A 3 11.616 -2.996 12.018 1.00 0.00 C ATOM 38 O ASP A 3 11.996 -1.940 11.556 1.00 0.00 O ATOM 39 CB ASP A 3 13.170 -4.990 11.715 1.00 0.00 C ATOM 40 CG ASP A 3 14.178 -3.942 12.204 1.00 0.00 C ATOM 41 OD1 ASP A 3 13.926 -3.346 13.238 1.00 0.00 O ATOM 42 OD2 ASP A 3 15.181 -3.756 11.536 1.00 0.00 O ATOM 0 H ASP A 3 11.340 -4.632 9.233 1.00 0.00 H new ATOM 0 HA ASP A 3 10.993 -4.951 11.523 1.00 0.00 H new ATOM 0 HB2 ASP A 3 12.974 -5.711 12.509 1.00 0.00 H new ATOM 0 HB3 ASP A 3 13.593 -5.545 10.878 1.00 0.00 H new ATOM 47 N GLU A 4 10.993 -3.051 13.164 1.00 0.00 N ATOM 48 CA GLU A 4 10.734 -1.803 13.936 1.00 0.00 C ATOM 49 C GLU A 4 10.230 -0.692 13.008 1.00 0.00 C ATOM 50 O GLU A 4 9.919 -0.926 11.856 1.00 0.00 O ATOM 51 CB GLU A 4 12.090 -1.437 14.537 1.00 0.00 C ATOM 52 CG GLU A 4 12.509 -2.513 15.542 1.00 0.00 C ATOM 53 CD GLU A 4 11.655 -2.395 16.805 1.00 0.00 C ATOM 54 OE1 GLU A 4 11.395 -1.277 17.219 1.00 0.00 O ATOM 55 OE2 GLU A 4 11.273 -3.424 17.337 1.00 0.00 O ATOM 0 H GLU A 4 10.652 -3.908 13.599 1.00 0.00 H new ATOM 0 HA GLU A 4 9.968 -1.936 14.700 1.00 0.00 H new ATOM 0 HB2 GLU A 4 12.838 -1.349 13.749 1.00 0.00 H new ATOM 0 HB3 GLU A 4 12.031 -0.467 15.030 1.00 0.00 H new ATOM 0 HG2 GLU A 4 12.390 -3.503 15.101 1.00 0.00 H new ATOM 0 HG3 GLU A 4 13.564 -2.400 15.792 1.00 0.00 H new ATOM 62 N ASP A 5 10.142 0.513 13.502 1.00 0.00 N ATOM 63 CA ASP A 5 9.654 1.637 12.651 1.00 0.00 C ATOM 64 C ASP A 5 8.228 1.355 12.168 1.00 0.00 C ATOM 65 O ASP A 5 7.912 0.262 11.740 1.00 0.00 O ATOM 66 CB ASP A 5 10.624 1.694 11.470 1.00 0.00 C ATOM 67 CG ASP A 5 11.489 2.951 11.584 1.00 0.00 C ATOM 68 OD1 ASP A 5 12.244 3.042 12.539 1.00 0.00 O ATOM 69 OD2 ASP A 5 11.380 3.803 10.717 1.00 0.00 O ATOM 0 H ASP A 5 10.387 0.768 14.459 1.00 0.00 H new ATOM 0 HA ASP A 5 9.622 2.582 13.194 1.00 0.00 H new ATOM 0 HB2 ASP A 5 11.254 0.805 11.460 1.00 0.00 H new ATOM 0 HB3 ASP A 5 10.071 1.704 10.531 1.00 0.00 H new ATOM 74 N VAL A 6 7.363 2.330 12.241 1.00 0.00 N ATOM 75 CA VAL A 6 5.956 2.114 11.794 1.00 0.00 C ATOM 76 C VAL A 6 5.658 2.935 10.533 1.00 0.00 C ATOM 77 O VAL A 6 5.662 4.149 10.569 1.00 0.00 O ATOM 78 CB VAL A 6 5.095 2.598 12.962 1.00 0.00 C ATOM 79 CG1 VAL A 6 3.618 2.377 12.634 1.00 0.00 C ATOM 80 CG2 VAL A 6 5.459 1.811 14.223 1.00 0.00 C ATOM 0 H VAL A 6 7.569 3.266 12.590 1.00 0.00 H new ATOM 0 HA VAL A 6 5.762 1.072 11.542 1.00 0.00 H new ATOM 0 HB VAL A 6 5.275 3.660 13.130 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.005 2.722 13.467 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.357 2.936 11.735 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.438 1.315 12.466 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.846 2.155 15.056 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.279 0.749 14.054 1.00 0.00 H new ATOM 0 HG23 VAL A 6 6.512 1.967 14.458 1.00 0.00 H new ATOM 90 N PRO A 7 5.401 2.236 9.459 1.00 0.00 N ATOM 91 CA PRO A 7 5.089 2.900 8.173 1.00 0.00 C ATOM 92 C PRO A 7 3.648 3.419 8.180 1.00 0.00 C ATOM 93 O PRO A 7 2.839 3.024 8.996 1.00 0.00 O ATOM 94 CB PRO A 7 5.261 1.792 7.143 1.00 0.00 C ATOM 95 CG PRO A 7 5.042 0.518 7.895 1.00 0.00 C ATOM 96 CD PRO A 7 5.380 0.775 9.343 1.00 0.00 C ATOM 0 HA PRO A 7 5.724 3.762 7.971 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.544 1.897 6.329 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.255 1.820 6.697 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.008 0.189 7.797 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.669 -0.277 7.491 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.638 0.334 10.009 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.344 0.341 9.609 1.00 0.00 H new ATOM 104 N VAL A 8 3.324 4.305 7.282 1.00 0.00 N ATOM 105 CA VAL A 8 1.937 4.849 7.243 1.00 0.00 C ATOM 106 C VAL A 8 1.368 4.773 5.827 1.00 0.00 C ATOM 107 O VAL A 8 2.048 5.040 4.856 1.00 0.00 O ATOM 108 CB VAL A 8 2.064 6.304 7.696 1.00 0.00 C ATOM 109 CG1 VAL A 8 0.682 6.845 8.067 1.00 0.00 C ATOM 110 CG2 VAL A 8 2.979 6.379 8.921 1.00 0.00 C ATOM 0 H VAL A 8 3.957 4.676 6.574 1.00 0.00 H new ATOM 0 HA VAL A 8 1.260 4.282 7.881 1.00 0.00 H new ATOM 0 HB VAL A 8 2.486 6.899 6.886 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.772 7.882 8.390 1.00 0.00 H new ATOM 0 HG12 VAL A 8 0.025 6.791 7.199 1.00 0.00 H new ATOM 0 HG13 VAL A 8 0.263 6.248 8.877 1.00 0.00 H new ATOM 0 HG21 VAL A 8 3.070 7.416 9.244 1.00 0.00 H new ATOM 0 HG22 VAL A 8 2.555 5.783 9.729 1.00 0.00 H new ATOM 0 HG23 VAL A 8 3.965 5.992 8.663 1.00 0.00 H new ATOM 120 N CYS A 9 0.121 4.409 5.706 1.00 0.00 N ATOM 121 CA CYS A 9 -0.501 4.316 4.359 1.00 0.00 C ATOM 122 C CYS A 9 -0.539 5.701 3.710 1.00 0.00 C ATOM 123 O CYS A 9 -1.191 6.608 4.189 1.00 0.00 O ATOM 124 CB CYS A 9 -1.914 3.793 4.613 1.00 0.00 C ATOM 125 SG CYS A 9 -2.854 3.835 3.069 1.00 0.00 S ATOM 0 H CYS A 9 -0.494 4.172 6.485 1.00 0.00 H new ATOM 0 HA CYS A 9 0.053 3.664 3.683 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.873 2.775 5.000 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.409 4.402 5.370 1.00 0.00 H new ATOM 130 N TRP A 10 0.170 5.868 2.631 1.00 0.00 N ATOM 131 CA TRP A 10 0.205 7.190 1.944 1.00 0.00 C ATOM 132 C TRP A 10 -1.190 7.599 1.452 1.00 0.00 C ATOM 133 O TRP A 10 -1.398 8.716 1.023 1.00 0.00 O ATOM 134 CB TRP A 10 1.135 6.968 0.754 1.00 0.00 C ATOM 135 CG TRP A 10 0.523 5.953 -0.157 1.00 0.00 C ATOM 136 CD1 TRP A 10 0.619 4.610 -0.010 1.00 0.00 C ATOM 137 CD2 TRP A 10 -0.286 6.179 -1.345 1.00 0.00 C ATOM 138 NE1 TRP A 10 -0.077 3.999 -1.038 1.00 0.00 N ATOM 139 CE2 TRP A 10 -0.651 4.925 -1.888 1.00 0.00 C ATOM 140 CE3 TRP A 10 -0.731 7.341 -2.002 1.00 0.00 C ATOM 141 CZ2 TRP A 10 -1.433 4.827 -3.040 1.00 0.00 C ATOM 142 CZ3 TRP A 10 -1.517 7.246 -3.161 1.00 0.00 C ATOM 143 CH2 TRP A 10 -1.866 5.992 -3.679 1.00 0.00 C ATOM 0 H TRP A 10 0.732 5.140 2.191 1.00 0.00 H new ATOM 0 HA TRP A 10 0.541 7.986 2.608 1.00 0.00 H new ATOM 0 HB2 TRP A 10 1.295 7.905 0.221 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.111 6.626 1.097 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.151 4.100 0.779 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -0.157 2.989 -1.154 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -0.466 8.313 -1.612 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -1.701 3.858 -3.435 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -1.855 8.144 -3.656 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -2.470 5.926 -4.572 1.00 0.00 H new ATOM 154 N ILE A 11 -2.142 6.708 1.492 1.00 0.00 N ATOM 155 CA ILE A 11 -3.509 7.064 1.004 1.00 0.00 C ATOM 156 C ILE A 11 -4.318 7.769 2.096 1.00 0.00 C ATOM 157 O ILE A 11 -4.783 8.877 1.918 1.00 0.00 O ATOM 158 CB ILE A 11 -4.157 5.730 0.635 1.00 0.00 C ATOM 159 CG1 ILE A 11 -3.164 4.906 -0.194 1.00 0.00 C ATOM 160 CG2 ILE A 11 -5.425 5.991 -0.181 1.00 0.00 C ATOM 161 CD1 ILE A 11 -3.900 3.780 -0.927 1.00 0.00 C ATOM 0 H ILE A 11 -2.036 5.755 1.839 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.469 7.752 0.160 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.421 5.180 1.539 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.657 5.549 -0.914 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.396 4.487 0.455 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.889 5.041 -0.446 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.123 6.584 0.411 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -5.167 6.535 -1.090 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.187 3.200 -1.513 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.386 3.129 -0.200 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.652 4.208 -1.590 1.00 0.00 H new ATOM 173 N CYS A 12 -4.498 7.136 3.223 1.00 0.00 N ATOM 174 CA CYS A 12 -5.288 7.774 4.316 1.00 0.00 C ATOM 175 C CYS A 12 -4.360 8.356 5.385 1.00 0.00 C ATOM 176 O CYS A 12 -4.805 8.861 6.396 1.00 0.00 O ATOM 177 CB CYS A 12 -6.138 6.647 4.901 1.00 0.00 C ATOM 178 SG CYS A 12 -5.057 5.325 5.501 1.00 0.00 S ATOM 0 H CYS A 12 -4.134 6.207 3.435 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.898 8.600 3.949 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.753 7.027 5.717 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.818 6.259 4.143 1.00 0.00 H new ATOM 183 N ASN A 13 -3.073 8.288 5.175 1.00 0.00 N ATOM 184 CA ASN A 13 -2.129 8.838 6.189 1.00 0.00 C ATOM 185 C ASN A 13 -2.354 8.149 7.535 1.00 0.00 C ATOM 186 O ASN A 13 -2.499 8.789 8.558 1.00 0.00 O ATOM 187 CB ASN A 13 -2.476 10.323 6.286 1.00 0.00 C ATOM 188 CG ASN A 13 -1.295 11.157 5.789 1.00 0.00 C ATOM 189 OD1 ASN A 13 -0.330 11.350 6.503 1.00 0.00 O ATOM 190 ND2 ASN A 13 -1.328 11.661 4.587 1.00 0.00 N ATOM 0 H ASN A 13 -2.636 7.878 4.350 1.00 0.00 H new ATOM 0 HA ASN A 13 -1.086 8.680 5.916 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.363 10.539 5.691 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -2.712 10.586 7.317 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -0.544 12.217 4.246 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -2.138 11.499 3.988 1.00 0.00 H new ATOM 197 N GLU A 14 -2.387 6.846 7.540 1.00 0.00 N ATOM 198 CA GLU A 14 -2.604 6.108 8.815 1.00 0.00 C ATOM 199 C GLU A 14 -1.554 5.008 8.969 1.00 0.00 C ATOM 200 O GLU A 14 -1.271 4.274 8.045 1.00 0.00 O ATOM 201 CB GLU A 14 -4.002 5.507 8.684 1.00 0.00 C ATOM 202 CG GLU A 14 -4.304 4.642 9.908 1.00 0.00 C ATOM 203 CD GLU A 14 -5.547 3.795 9.636 1.00 0.00 C ATOM 204 OE1 GLU A 14 -5.453 2.884 8.828 1.00 0.00 O ATOM 205 OE2 GLU A 14 -6.572 4.069 10.237 1.00 0.00 O ATOM 0 H GLU A 14 -2.273 6.259 6.714 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.518 6.751 9.691 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.743 6.301 8.595 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.067 4.907 7.777 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.453 3.998 10.131 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.464 5.273 10.782 1.00 0.00 H new ATOM 212 N GLU A 15 -0.969 4.891 10.126 1.00 0.00 N ATOM 213 CA GLU A 15 0.068 3.842 10.331 1.00 0.00 C ATOM 214 C GLU A 15 -0.529 2.446 10.183 1.00 0.00 C ATOM 215 O GLU A 15 -1.667 2.196 10.529 1.00 0.00 O ATOM 216 CB GLU A 15 0.584 4.059 11.752 1.00 0.00 C ATOM 217 CG GLU A 15 1.826 4.952 11.710 1.00 0.00 C ATOM 218 CD GLU A 15 2.189 5.385 13.131 1.00 0.00 C ATOM 219 OE1 GLU A 15 1.506 4.965 14.050 1.00 0.00 O ATOM 220 OE2 GLU A 15 3.145 6.129 13.276 1.00 0.00 O ATOM 0 H GLU A 15 -1.163 5.476 10.939 1.00 0.00 H new ATOM 0 HA GLU A 15 0.865 3.915 9.591 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.190 4.521 12.365 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.826 3.102 12.213 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.659 4.414 11.258 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.637 5.827 11.088 1.00 0.00 H new ATOM 227 N LEU A 16 0.251 1.538 9.678 1.00 0.00 N ATOM 228 CA LEU A 16 -0.229 0.138 9.499 1.00 0.00 C ATOM 229 C LEU A 16 0.771 -0.840 10.143 1.00 0.00 C ATOM 230 O LEU A 16 0.434 -1.956 10.484 1.00 0.00 O ATOM 231 CB LEU A 16 -0.373 -0.056 7.977 1.00 0.00 C ATOM 232 CG LEU A 16 0.988 -0.134 7.281 1.00 0.00 C ATOM 233 CD1 LEU A 16 0.772 -0.498 5.816 1.00 0.00 C ATOM 234 CD2 LEU A 16 1.694 1.219 7.334 1.00 0.00 C ATOM 0 H LEU A 16 1.211 1.704 9.377 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.184 -0.056 9.988 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.935 -0.969 7.779 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.948 0.770 7.558 1.00 0.00 H new ATOM 0 HG LEU A 16 1.598 -0.883 7.786 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.736 -0.556 5.310 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.269 -1.463 5.751 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.157 0.265 5.338 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.660 1.145 6.835 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.082 1.969 6.832 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.844 1.510 8.373 1.00 0.00 H new ATOM 246 N GLY A 17 1.986 -0.399 10.358 1.00 0.00 N ATOM 247 CA GLY A 17 3.015 -1.250 11.033 1.00 0.00 C ATOM 248 C GLY A 17 3.585 -2.333 10.110 1.00 0.00 C ATOM 249 O GLY A 17 4.738 -2.690 10.233 1.00 0.00 O ATOM 0 H GLY A 17 2.313 0.529 10.090 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.828 -0.617 11.389 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.572 -1.722 11.910 1.00 0.00 H new ATOM 253 N ASN A 18 2.812 -2.856 9.191 1.00 0.00 N ATOM 254 CA ASN A 18 3.344 -3.919 8.274 1.00 0.00 C ATOM 255 C ASN A 18 2.196 -4.673 7.601 1.00 0.00 C ATOM 256 O ASN A 18 2.202 -5.886 7.530 1.00 0.00 O ATOM 257 CB ASN A 18 4.147 -4.894 9.150 1.00 0.00 C ATOM 258 CG ASN A 18 3.457 -5.082 10.506 1.00 0.00 C ATOM 259 OD1 ASN A 18 2.191 -5.399 10.548 1.00 0.00 O flip ATOM 260 ND2 ASN A 18 4.080 -4.941 11.539 1.00 0.00 N flip ATOM 0 H ASN A 18 1.838 -2.596 9.034 1.00 0.00 H new ATOM 0 HA ASN A 18 3.960 -3.476 7.491 1.00 0.00 H new ATOM 0 HB2 ASN A 18 4.240 -5.855 8.645 1.00 0.00 H new ATOM 0 HB3 ASN A 18 5.157 -4.513 9.298 1.00 0.00 H new ATOM 0 HD21 ASN A 18 5.069 -4.693 11.508 1.00 0.00 H new ATOM 0 HD22 ASN A 18 3.614 -5.070 12.437 1.00 0.00 H new ATOM 267 N GLU A 19 1.217 -3.978 7.100 1.00 0.00 N ATOM 268 CA GLU A 19 0.088 -4.684 6.432 1.00 0.00 C ATOM 269 C GLU A 19 0.625 -5.509 5.260 1.00 0.00 C ATOM 270 O GLU A 19 1.092 -4.972 4.276 1.00 0.00 O ATOM 271 CB GLU A 19 -0.837 -3.573 5.936 1.00 0.00 C ATOM 272 CG GLU A 19 -2.262 -4.116 5.799 1.00 0.00 C ATOM 273 CD GLU A 19 -2.755 -4.605 7.162 1.00 0.00 C ATOM 274 OE1 GLU A 19 -2.377 -4.008 8.156 1.00 0.00 O ATOM 275 OE2 GLU A 19 -3.501 -5.570 7.188 1.00 0.00 O ATOM 0 H GLU A 19 1.147 -2.961 7.122 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.434 -5.371 7.098 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.822 -2.735 6.633 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.487 -3.196 4.975 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.924 -3.338 5.419 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.283 -4.933 5.078 1.00 0.00 H new ATOM 282 N ARG A 20 0.571 -6.810 5.359 1.00 0.00 N ATOM 283 CA ARG A 20 1.093 -7.656 4.247 1.00 0.00 C ATOM 284 C ARG A 20 0.289 -7.390 2.975 1.00 0.00 C ATOM 285 O ARG A 20 -0.769 -7.948 2.763 1.00 0.00 O ATOM 286 CB ARG A 20 0.896 -9.099 4.719 1.00 0.00 C ATOM 287 CG ARG A 20 2.259 -9.779 4.866 1.00 0.00 C ATOM 288 CD ARG A 20 2.233 -11.142 4.169 1.00 0.00 C ATOM 289 NE ARG A 20 3.426 -11.864 4.694 1.00 0.00 N ATOM 290 CZ ARG A 20 4.340 -12.299 3.869 1.00 0.00 C ATOM 291 NH1 ARG A 20 4.732 -11.552 2.874 1.00 0.00 N ATOM 292 NH2 ARG A 20 4.865 -13.482 4.042 1.00 0.00 N ATOM 0 H ARG A 20 0.191 -7.321 6.156 1.00 0.00 H new ATOM 0 HA ARG A 20 2.138 -7.447 4.017 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.367 -9.112 5.672 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.280 -9.646 4.005 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.038 -9.152 4.431 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.502 -9.904 5.921 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.314 -11.683 4.393 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.282 -11.033 3.086 1.00 0.00 H new ATOM 0 HE ARG A 20 3.529 -12.018 5.697 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.324 -10.627 2.740 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.446 -11.893 2.230 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.561 -14.066 4.821 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.579 -13.822 3.398 1.00 0.00 H new ATOM 306 N PHE A 21 0.787 -6.532 2.128 1.00 0.00 N ATOM 307 CA PHE A 21 0.063 -6.216 0.869 1.00 0.00 C ATOM 308 C PHE A 21 1.065 -5.861 -0.232 1.00 0.00 C ATOM 309 O PHE A 21 1.555 -4.751 -0.303 1.00 0.00 O ATOM 310 CB PHE A 21 -0.809 -5.011 1.224 1.00 0.00 C ATOM 311 CG PHE A 21 -1.497 -4.477 -0.010 1.00 0.00 C ATOM 312 CD1 PHE A 21 -1.603 -5.265 -1.162 1.00 0.00 C ATOM 313 CD2 PHE A 21 -2.033 -3.187 0.006 1.00 0.00 C ATOM 314 CE1 PHE A 21 -2.245 -4.757 -2.300 1.00 0.00 C ATOM 315 CE2 PHE A 21 -2.676 -2.681 -1.127 1.00 0.00 C ATOM 316 CZ PHE A 21 -2.782 -3.464 -2.282 1.00 0.00 C ATOM 0 H PHE A 21 1.668 -6.035 2.256 1.00 0.00 H new ATOM 0 HA PHE A 21 -0.529 -7.052 0.496 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.553 -5.299 1.967 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.196 -4.230 1.673 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -1.191 -6.263 -1.174 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.950 -2.580 0.895 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.325 -5.363 -3.190 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -3.092 -1.684 -1.111 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.277 -3.072 -3.158 1.00 0.00 H new ATOM 326 N ARG A 22 1.376 -6.792 -1.091 1.00 0.00 N ATOM 327 CA ARG A 22 2.349 -6.501 -2.183 1.00 0.00 C ATOM 328 C ARG A 22 1.695 -5.603 -3.236 1.00 0.00 C ATOM 329 O ARG A 22 1.043 -6.073 -4.147 1.00 0.00 O ATOM 330 CB ARG A 22 2.691 -7.868 -2.775 1.00 0.00 C ATOM 331 CG ARG A 22 4.148 -7.877 -3.242 1.00 0.00 C ATOM 332 CD ARG A 22 4.329 -8.946 -4.324 1.00 0.00 C ATOM 333 NE ARG A 22 5.741 -9.396 -4.188 1.00 0.00 N ATOM 334 CZ ARG A 22 6.167 -10.425 -4.867 1.00 0.00 C ATOM 335 NH1 ARG A 22 5.347 -11.394 -5.169 1.00 0.00 N ATOM 336 NH2 ARG A 22 7.414 -10.487 -5.246 1.00 0.00 N ATOM 0 H ARG A 22 1.000 -7.740 -1.085 1.00 0.00 H new ATOM 0 HA ARG A 22 3.237 -5.979 -1.827 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.533 -8.648 -2.030 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.029 -8.088 -3.612 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.422 -6.897 -3.634 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.810 -8.080 -2.400 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.635 -9.774 -4.180 1.00 0.00 H new ATOM 0 HD3 ARG A 22 4.138 -8.539 -5.317 1.00 0.00 H new ATOM 0 HE ARG A 22 6.376 -8.899 -3.563 1.00 0.00 H new ATOM 0 HH11 ARG A 22 4.372 -11.347 -4.874 1.00 0.00 H new ATOM 0 HH12 ARG A 22 5.681 -12.198 -5.700 1.00 0.00 H new ATOM 0 HH21 ARG A 22 8.057 -9.730 -5.011 1.00 0.00 H new ATOM 0 HH22 ARG A 22 7.746 -11.292 -5.777 1.00 0.00 H new ATOM 350 N ALA A 23 1.857 -4.313 -3.113 1.00 0.00 N ATOM 351 CA ALA A 23 1.234 -3.389 -4.103 1.00 0.00 C ATOM 352 C ALA A 23 2.283 -2.448 -4.694 1.00 0.00 C ATOM 353 O ALA A 23 2.040 -1.779 -5.678 1.00 0.00 O ATOM 354 CB ALA A 23 0.195 -2.598 -3.309 1.00 0.00 C ATOM 0 H ALA A 23 2.392 -3.860 -2.372 1.00 0.00 H new ATOM 0 HA ALA A 23 0.789 -3.928 -4.939 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -0.309 -1.893 -3.970 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.538 -3.284 -2.884 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.690 -2.052 -2.506 1.00 0.00 H new ATOM 360 N CYS A 24 3.445 -2.388 -4.111 1.00 0.00 N ATOM 361 CA CYS A 24 4.491 -1.485 -4.659 1.00 0.00 C ATOM 362 C CYS A 24 5.831 -1.727 -3.972 1.00 0.00 C ATOM 363 O CYS A 24 6.075 -2.770 -3.402 1.00 0.00 O ATOM 364 CB CYS A 24 3.993 -0.074 -4.368 1.00 0.00 C ATOM 365 SG CYS A 24 4.306 0.975 -5.801 1.00 0.00 S ATOM 0 H CYS A 24 3.715 -2.921 -3.284 1.00 0.00 H new ATOM 0 HA CYS A 24 4.651 -1.653 -5.724 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.927 -0.092 -4.142 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.499 0.329 -3.490 1.00 0.00 H new ATOM 370 N GLY A 25 6.700 -0.761 -4.030 1.00 0.00 N ATOM 371 CA GLY A 25 8.031 -0.915 -3.387 1.00 0.00 C ATOM 372 C GLY A 25 8.794 0.407 -3.469 1.00 0.00 C ATOM 373 O GLY A 25 10.004 0.427 -3.559 1.00 0.00 O ATOM 0 H GLY A 25 6.545 0.133 -4.497 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.911 -1.214 -2.346 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.596 -1.705 -3.882 1.00 0.00 H new ATOM 377 N CYS A 26 8.097 1.513 -3.445 1.00 0.00 N ATOM 378 CA CYS A 26 8.789 2.832 -3.526 1.00 0.00 C ATOM 379 C CYS A 26 9.831 2.962 -2.400 1.00 0.00 C ATOM 380 O CYS A 26 10.804 2.237 -2.369 1.00 0.00 O ATOM 381 CB CYS A 26 7.677 3.870 -3.378 1.00 0.00 C ATOM 382 SG CYS A 26 6.533 3.724 -4.776 1.00 0.00 S ATOM 0 H CYS A 26 7.081 1.559 -3.373 1.00 0.00 H new ATOM 0 HA CYS A 26 9.334 2.960 -4.461 1.00 0.00 H new ATOM 0 HB2 CYS A 26 7.144 3.718 -2.439 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.102 4.873 -3.344 1.00 0.00 H new ATOM 387 N THR A 27 9.656 3.879 -1.482 1.00 0.00 N ATOM 388 CA THR A 27 10.668 4.019 -0.393 1.00 0.00 C ATOM 389 C THR A 27 10.016 3.999 0.993 1.00 0.00 C ATOM 390 O THR A 27 10.687 3.826 1.992 1.00 0.00 O ATOM 391 CB THR A 27 11.344 5.368 -0.648 1.00 0.00 C ATOM 392 OG1 THR A 27 10.532 6.146 -1.518 1.00 0.00 O ATOM 393 CG2 THR A 27 12.712 5.139 -1.291 1.00 0.00 C ATOM 0 H THR A 27 8.869 4.527 -1.439 1.00 0.00 H new ATOM 0 HA THR A 27 11.376 3.190 -0.402 1.00 0.00 H new ATOM 0 HB THR A 27 11.473 5.896 0.297 1.00 0.00 H new ATOM 0 HG1 THR A 27 10.963 7.011 -1.681 1.00 0.00 H new ATOM 0 HG21 THR A 27 13.194 6.100 -1.473 1.00 0.00 H new ATOM 0 HG22 THR A 27 13.333 4.542 -0.623 1.00 0.00 H new ATOM 0 HG23 THR A 27 12.586 4.612 -2.237 1.00 0.00 H new ATOM 401 N GLY A 28 8.727 4.173 1.079 1.00 0.00 N ATOM 402 CA GLY A 28 8.081 4.158 2.423 1.00 0.00 C ATOM 403 C GLY A 28 6.592 4.489 2.305 1.00 0.00 C ATOM 404 O GLY A 28 5.754 3.609 2.296 1.00 0.00 O ATOM 0 H GLY A 28 8.099 4.323 0.289 1.00 0.00 H new ATOM 0 HA2 GLY A 28 8.206 3.178 2.882 1.00 0.00 H new ATOM 0 HA3 GLY A 28 8.570 4.881 3.076 1.00 0.00 H new ATOM 408 N GLU A 29 6.251 5.749 2.233 1.00 0.00 N ATOM 409 CA GLU A 29 4.810 6.122 2.137 1.00 0.00 C ATOM 410 C GLU A 29 4.080 5.188 1.168 1.00 0.00 C ATOM 411 O GLU A 29 3.025 4.672 1.473 1.00 0.00 O ATOM 412 CB GLU A 29 4.790 7.566 1.628 1.00 0.00 C ATOM 413 CG GLU A 29 5.123 7.603 0.136 1.00 0.00 C ATOM 414 CD GLU A 29 5.192 9.059 -0.331 1.00 0.00 C ATOM 415 OE1 GLU A 29 5.727 9.871 0.406 1.00 0.00 O ATOM 416 OE2 GLU A 29 4.704 9.337 -1.413 1.00 0.00 O ATOM 0 H GLU A 29 6.905 6.532 2.237 1.00 0.00 H new ATOM 0 HA GLU A 29 4.302 6.034 3.097 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.808 8.007 1.800 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.511 8.166 2.184 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.075 7.104 -0.048 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.365 7.063 -0.431 1.00 0.00 H new ATOM 423 N LEU A 30 4.636 4.953 0.012 1.00 0.00 N ATOM 424 CA LEU A 30 3.969 4.040 -0.955 1.00 0.00 C ATOM 425 C LEU A 30 4.431 2.605 -0.695 1.00 0.00 C ATOM 426 O LEU A 30 3.670 1.665 -0.800 1.00 0.00 O ATOM 427 CB LEU A 30 4.415 4.527 -2.334 1.00 0.00 C ATOM 428 CG LEU A 30 3.351 4.166 -3.370 1.00 0.00 C ATOM 429 CD1 LEU A 30 3.166 2.652 -3.394 1.00 0.00 C ATOM 430 CD2 LEU A 30 2.024 4.833 -3.000 1.00 0.00 C ATOM 0 H LEU A 30 5.520 5.352 -0.303 1.00 0.00 H new ATOM 0 HA LEU A 30 2.882 4.046 -0.869 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.571 5.606 -2.318 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.368 4.071 -2.602 1.00 0.00 H new ATOM 0 HG LEU A 30 3.669 4.514 -4.353 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.408 2.390 -4.132 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.110 2.174 -3.658 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.848 2.309 -2.409 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.267 4.574 -3.741 1.00 0.00 H new ATOM 0 HD22 LEU A 30 1.704 4.486 -2.018 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.154 5.915 -2.978 1.00 0.00 H new ATOM 442 N GLU A 31 5.675 2.438 -0.335 1.00 0.00 N ATOM 443 CA GLU A 31 6.196 1.072 -0.041 1.00 0.00 C ATOM 444 C GLU A 31 5.297 0.406 1.005 1.00 0.00 C ATOM 445 O GLU A 31 5.169 -0.802 1.054 1.00 0.00 O ATOM 446 CB GLU A 31 7.610 1.311 0.501 1.00 0.00 C ATOM 447 CG GLU A 31 8.031 0.167 1.425 1.00 0.00 C ATOM 448 CD GLU A 31 8.174 -1.125 0.619 1.00 0.00 C ATOM 449 OE1 GLU A 31 8.736 -1.066 -0.460 1.00 0.00 O ATOM 450 OE2 GLU A 31 7.724 -2.153 1.101 1.00 0.00 O ATOM 0 H GLU A 31 6.355 3.191 -0.232 1.00 0.00 H new ATOM 0 HA GLU A 31 6.210 0.413 -0.909 1.00 0.00 H new ATOM 0 HB2 GLU A 31 8.314 1.395 -0.327 1.00 0.00 H new ATOM 0 HB3 GLU A 31 7.643 2.256 1.044 1.00 0.00 H new ATOM 0 HG2 GLU A 31 8.976 0.409 1.911 1.00 0.00 H new ATOM 0 HG3 GLU A 31 7.291 0.034 2.214 1.00 0.00 H new ATOM 457 N ASN A 32 4.660 1.191 1.830 1.00 0.00 N ATOM 458 CA ASN A 32 3.752 0.618 2.861 1.00 0.00 C ATOM 459 C ASN A 32 2.357 1.213 2.692 1.00 0.00 C ATOM 460 O ASN A 32 2.178 2.413 2.756 1.00 0.00 O ATOM 461 CB ASN A 32 4.349 1.055 4.193 1.00 0.00 C ATOM 462 CG ASN A 32 5.809 0.608 4.275 1.00 0.00 C ATOM 463 OD1 ASN A 32 6.092 -0.571 4.344 1.00 0.00 O ATOM 464 ND2 ASN A 32 6.754 1.508 4.267 1.00 0.00 N ATOM 0 H ASN A 32 4.730 2.209 1.834 1.00 0.00 H new ATOM 0 HA ASN A 32 3.663 -0.466 2.789 1.00 0.00 H new ATOM 0 HB2 ASN A 32 4.284 2.138 4.294 1.00 0.00 H new ATOM 0 HB3 ASN A 32 3.780 0.624 5.017 1.00 0.00 H new ATOM 0 HD21 ASN A 32 7.732 1.222 4.319 1.00 0.00 H new ATOM 0 HD22 ASN A 32 6.515 2.498 4.209 1.00 0.00 H new ATOM 471 N VAL A 33 1.366 0.398 2.473 1.00 0.00 N ATOM 472 CA VAL A 33 -0.001 0.955 2.298 1.00 0.00 C ATOM 473 C VAL A 33 -1.072 -0.032 2.767 1.00 0.00 C ATOM 474 O VAL A 33 -0.985 -1.221 2.535 1.00 0.00 O ATOM 475 CB VAL A 33 -0.130 1.203 0.801 1.00 0.00 C ATOM 476 CG1 VAL A 33 0.196 -0.083 0.040 1.00 0.00 C ATOM 477 CG2 VAL A 33 -1.561 1.637 0.491 1.00 0.00 C ATOM 0 H VAL A 33 1.441 -0.617 2.408 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.144 1.860 2.888 1.00 0.00 H new ATOM 0 HB VAL A 33 0.565 1.985 0.494 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.104 0.095 -1.031 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.215 -0.393 0.270 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.498 -0.868 0.339 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.663 1.817 -0.579 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -2.253 0.852 0.794 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.790 2.553 1.036 1.00 0.00 H new ATOM 487 N HIS A 34 -2.091 0.465 3.410 1.00 0.00 N ATOM 488 CA HIS A 34 -3.192 -0.419 3.884 1.00 0.00 C ATOM 489 C HIS A 34 -3.881 -1.098 2.695 1.00 0.00 C ATOM 490 O HIS A 34 -4.319 -0.447 1.762 1.00 0.00 O ATOM 491 CB HIS A 34 -4.176 0.527 4.558 1.00 0.00 C ATOM 492 CG HIS A 34 -3.728 0.844 5.949 1.00 0.00 C ATOM 493 ND1 HIS A 34 -3.645 2.160 6.410 1.00 0.00 N ATOM 494 CD2 HIS A 34 -3.342 0.044 7.000 1.00 0.00 C ATOM 495 CE1 HIS A 34 -3.218 2.113 7.691 1.00 0.00 C ATOM 496 NE2 HIS A 34 -3.031 0.859 8.069 1.00 0.00 N ATOM 0 H HIS A 34 -2.209 1.454 3.629 1.00 0.00 H new ATOM 0 HA HIS A 34 -2.829 -1.205 4.547 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -4.261 1.446 3.979 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -5.167 0.073 4.583 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -3.291 -1.035 6.990 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -3.053 2.977 8.318 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -2.713 0.550 8.988 1.00 0.00 H new ATOM 504 N ARG A 35 -3.997 -2.393 2.727 1.00 0.00 N ATOM 505 CA ARG A 35 -4.671 -3.108 1.608 1.00 0.00 C ATOM 506 C ARG A 35 -6.167 -2.774 1.596 1.00 0.00 C ATOM 507 O ARG A 35 -6.863 -3.029 0.633 1.00 0.00 O ATOM 508 CB ARG A 35 -4.447 -4.592 1.903 1.00 0.00 C ATOM 509 CG ARG A 35 -4.182 -5.345 0.598 1.00 0.00 C ATOM 510 CD ARG A 35 -5.404 -6.195 0.244 1.00 0.00 C ATOM 511 NE ARG A 35 -5.634 -7.055 1.440 1.00 0.00 N ATOM 512 CZ ARG A 35 -5.017 -8.201 1.557 1.00 0.00 C ATOM 513 NH1 ARG A 35 -4.102 -8.546 0.693 1.00 0.00 N ATOM 514 NH2 ARG A 35 -5.313 -9.003 2.543 1.00 0.00 N ATOM 0 H ARG A 35 -3.654 -2.990 3.480 1.00 0.00 H new ATOM 0 HA ARG A 35 -4.278 -2.824 0.632 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.603 -4.714 2.582 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.321 -5.009 2.403 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.971 -4.639 -0.205 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.302 -5.980 0.704 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.272 -5.570 0.034 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.222 -6.797 -0.646 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.276 -6.747 2.170 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.866 -7.920 -0.077 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.623 -9.441 0.788 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.026 -8.735 3.222 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.832 -9.898 2.635 1.00 0.00 H new ATOM 528 N SER A 36 -6.666 -2.212 2.664 1.00 0.00 N ATOM 529 CA SER A 36 -8.118 -1.870 2.723 1.00 0.00 C ATOM 530 C SER A 36 -8.426 -0.616 1.894 1.00 0.00 C ATOM 531 O SER A 36 -9.201 -0.659 0.959 1.00 0.00 O ATOM 532 CB SER A 36 -8.398 -1.605 4.200 1.00 0.00 C ATOM 533 OG SER A 36 -9.746 -1.954 4.494 1.00 0.00 O ATOM 0 H SER A 36 -6.131 -1.974 3.499 1.00 0.00 H new ATOM 0 HA SER A 36 -8.736 -2.670 2.316 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.716 -2.186 4.821 1.00 0.00 H new ATOM 0 HB3 SER A 36 -8.224 -0.554 4.432 1.00 0.00 H new ATOM 0 HG SER A 36 -9.928 -1.786 5.442 1.00 0.00 H new ATOM 539 N CYS A 37 -7.844 0.504 2.236 1.00 0.00 N ATOM 540 CA CYS A 37 -8.141 1.753 1.461 1.00 0.00 C ATOM 541 C CYS A 37 -7.394 1.778 0.123 1.00 0.00 C ATOM 542 O CYS A 37 -7.814 2.443 -0.803 1.00 0.00 O ATOM 543 CB CYS A 37 -7.726 2.951 2.336 1.00 0.00 C ATOM 544 SG CYS A 37 -6.139 2.657 3.154 1.00 0.00 S ATOM 0 H CYS A 37 -7.185 0.612 3.007 1.00 0.00 H new ATOM 0 HA CYS A 37 -9.204 1.796 1.225 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.658 3.847 1.719 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -8.494 3.138 3.086 1.00 0.00 H new ATOM 550 N LEU A 38 -6.308 1.070 -0.008 1.00 0.00 N ATOM 551 CA LEU A 38 -5.595 1.094 -1.318 1.00 0.00 C ATOM 552 C LEU A 38 -6.341 0.222 -2.332 1.00 0.00 C ATOM 553 O LEU A 38 -6.789 0.694 -3.359 1.00 0.00 O ATOM 554 CB LEU A 38 -4.205 0.524 -1.040 1.00 0.00 C ATOM 555 CG LEU A 38 -3.486 0.243 -2.367 1.00 0.00 C ATOM 556 CD1 LEU A 38 -3.712 1.401 -3.341 1.00 0.00 C ATOM 557 CD2 LEU A 38 -1.986 0.094 -2.109 1.00 0.00 C ATOM 0 H LEU A 38 -5.889 0.487 0.717 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.537 2.099 -1.735 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.625 1.228 -0.443 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -4.288 -0.394 -0.458 1.00 0.00 H new ATOM 0 HG LEU A 38 -3.884 -0.675 -2.799 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -3.198 1.193 -4.279 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -4.780 1.515 -3.529 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -3.319 2.322 -2.909 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -1.473 -0.106 -3.050 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.599 1.015 -1.673 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.816 -0.733 -1.420 1.00 0.00 H new ATOM 569 N SER A 39 -6.488 -1.043 -2.046 1.00 0.00 N ATOM 570 CA SER A 39 -7.211 -1.943 -2.987 1.00 0.00 C ATOM 571 C SER A 39 -8.559 -1.330 -3.367 1.00 0.00 C ATOM 572 O SER A 39 -9.010 -1.443 -4.490 1.00 0.00 O ATOM 573 CB SER A 39 -7.409 -3.244 -2.213 1.00 0.00 C ATOM 574 OG SER A 39 -8.563 -3.129 -1.392 1.00 0.00 O ATOM 0 H SER A 39 -6.138 -1.492 -1.200 1.00 0.00 H new ATOM 0 HA SER A 39 -6.663 -2.103 -3.915 1.00 0.00 H new ATOM 0 HB2 SER A 39 -7.522 -4.079 -2.905 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.532 -3.454 -1.601 1.00 0.00 H new ATOM 0 HG SER A 39 -8.290 -3.047 -0.454 1.00 0.00 H new ATOM 580 N THR A 40 -9.203 -0.674 -2.441 1.00 0.00 N ATOM 581 CA THR A 40 -10.519 -0.047 -2.752 1.00 0.00 C ATOM 582 C THR A 40 -10.297 1.307 -3.432 1.00 0.00 C ATOM 583 O THR A 40 -11.051 1.709 -4.297 1.00 0.00 O ATOM 584 CB THR A 40 -11.204 0.136 -1.395 1.00 0.00 C ATOM 585 OG1 THR A 40 -12.581 0.431 -1.591 1.00 0.00 O ATOM 586 CG2 THR A 40 -10.535 1.284 -0.637 1.00 0.00 C ATOM 0 H THR A 40 -8.875 -0.545 -1.484 1.00 0.00 H new ATOM 0 HA THR A 40 -11.122 -0.653 -3.428 1.00 0.00 H new ATOM 0 HB THR A 40 -11.112 -0.783 -0.816 1.00 0.00 H new ATOM 0 HG1 THR A 40 -13.018 0.546 -0.721 1.00 0.00 H new ATOM 0 HG21 THR A 40 -11.022 1.415 0.329 1.00 0.00 H new ATOM 0 HG22 THR A 40 -9.481 1.053 -0.484 1.00 0.00 H new ATOM 0 HG23 THR A 40 -10.625 2.203 -1.216 1.00 0.00 H new ATOM 594 N TRP A 41 -9.266 2.013 -3.050 1.00 0.00 N ATOM 595 CA TRP A 41 -8.999 3.338 -3.679 1.00 0.00 C ATOM 596 C TRP A 41 -8.748 3.156 -5.177 1.00 0.00 C ATOM 597 O TRP A 41 -9.441 3.717 -6.003 1.00 0.00 O ATOM 598 CB TRP A 41 -7.746 3.869 -2.971 1.00 0.00 C ATOM 599 CG TRP A 41 -7.093 4.927 -3.810 1.00 0.00 C ATOM 600 CD1 TRP A 41 -7.526 6.205 -3.917 1.00 0.00 C ATOM 601 CD2 TRP A 41 -5.905 4.826 -4.654 1.00 0.00 C ATOM 602 NE1 TRP A 41 -6.683 6.893 -4.770 1.00 0.00 N ATOM 603 CE2 TRP A 41 -5.669 6.089 -5.250 1.00 0.00 C ATOM 604 CE3 TRP A 41 -5.019 3.775 -4.959 1.00 0.00 C ATOM 605 CZ2 TRP A 41 -4.594 6.301 -6.115 1.00 0.00 C ATOM 606 CZ3 TRP A 41 -3.937 3.987 -5.830 1.00 0.00 C ATOM 607 CH2 TRP A 41 -3.724 5.246 -6.406 1.00 0.00 C ATOM 0 H TRP A 41 -8.599 1.730 -2.332 1.00 0.00 H new ATOM 0 HA TRP A 41 -9.836 4.029 -3.579 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -8.015 4.279 -1.998 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -7.046 3.053 -2.791 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -8.389 6.620 -3.418 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -6.797 7.877 -5.015 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -5.172 2.800 -4.521 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -4.435 7.274 -6.557 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -3.264 3.173 -6.057 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -2.889 5.401 -7.074 1.00 0.00 H new ATOM 618 N LEU A 42 -7.770 2.368 -5.535 1.00 0.00 N ATOM 619 CA LEU A 42 -7.491 2.147 -6.983 1.00 0.00 C ATOM 620 C LEU A 42 -8.771 1.710 -7.696 1.00 0.00 C ATOM 621 O LEU A 42 -8.984 2.013 -8.853 1.00 0.00 O ATOM 622 CB LEU A 42 -6.434 1.040 -7.039 1.00 0.00 C ATOM 623 CG LEU A 42 -6.843 -0.137 -6.145 1.00 0.00 C ATOM 624 CD1 LEU A 42 -7.572 -1.193 -6.976 1.00 0.00 C ATOM 625 CD2 LEU A 42 -5.587 -0.759 -5.533 1.00 0.00 C ATOM 0 H LEU A 42 -7.155 1.870 -4.891 1.00 0.00 H new ATOM 0 HA LEU A 42 -7.139 3.053 -7.476 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -6.310 0.698 -8.067 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -5.470 1.433 -6.716 1.00 0.00 H new ATOM 0 HG LEU A 42 -7.506 0.221 -5.357 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -7.860 -2.026 -6.335 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -8.464 -0.753 -7.421 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -6.913 -1.554 -7.765 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -5.869 -1.597 -4.896 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.932 -1.113 -6.329 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -5.063 -0.011 -4.938 1.00 0.00 H new ATOM 637 N THR A 43 -9.631 1.005 -7.011 1.00 0.00 N ATOM 638 CA THR A 43 -10.899 0.559 -7.650 1.00 0.00 C ATOM 639 C THR A 43 -11.781 1.775 -7.947 1.00 0.00 C ATOM 640 O THR A 43 -12.337 1.905 -9.020 1.00 0.00 O ATOM 641 CB THR A 43 -11.564 -0.351 -6.618 1.00 0.00 C ATOM 642 OG1 THR A 43 -10.688 -1.427 -6.307 1.00 0.00 O ATOM 643 CG2 THR A 43 -12.871 -0.904 -7.188 1.00 0.00 C ATOM 0 H THR A 43 -9.509 0.720 -6.039 1.00 0.00 H new ATOM 0 HA THR A 43 -10.734 0.042 -8.595 1.00 0.00 H new ATOM 0 HB THR A 43 -11.778 0.219 -5.714 1.00 0.00 H new ATOM 0 HG1 THR A 43 -9.972 -1.107 -5.720 1.00 0.00 H new ATOM 0 HG21 THR A 43 -13.344 -1.553 -6.451 1.00 0.00 H new ATOM 0 HG22 THR A 43 -13.541 -0.079 -7.428 1.00 0.00 H new ATOM 0 HG23 THR A 43 -12.661 -1.475 -8.092 1.00 0.00 H new ATOM 651 N ILE A 44 -11.905 2.669 -7.006 1.00 0.00 N ATOM 652 CA ILE A 44 -12.743 3.881 -7.232 1.00 0.00 C ATOM 653 C ILE A 44 -11.989 4.876 -8.118 1.00 0.00 C ATOM 654 O ILE A 44 -12.562 5.511 -8.982 1.00 0.00 O ATOM 655 CB ILE A 44 -12.975 4.468 -5.841 1.00 0.00 C ATOM 656 CG1 ILE A 44 -13.696 3.437 -4.969 1.00 0.00 C ATOM 657 CG2 ILE A 44 -13.834 5.728 -5.954 1.00 0.00 C ATOM 658 CD1 ILE A 44 -13.239 3.589 -3.517 1.00 0.00 C ATOM 0 H ILE A 44 -11.462 2.613 -6.089 1.00 0.00 H new ATOM 0 HA ILE A 44 -13.682 3.651 -7.735 1.00 0.00 H new ATOM 0 HB ILE A 44 -12.016 4.723 -5.389 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -14.775 3.577 -5.039 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -13.481 2.430 -5.326 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -13.999 6.146 -4.961 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -13.323 6.462 -6.577 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -14.793 5.475 -6.405 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -13.752 2.855 -2.895 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -12.163 3.428 -3.456 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -13.476 4.593 -3.164 1.00 0.00 H new ATOM 670 N SER A 45 -10.707 5.012 -7.914 1.00 0.00 N ATOM 671 CA SER A 45 -9.916 5.962 -8.748 1.00 0.00 C ATOM 672 C SER A 45 -9.530 5.297 -10.072 1.00 0.00 C ATOM 673 O SER A 45 -8.988 5.925 -10.959 1.00 0.00 O ATOM 674 CB SER A 45 -8.670 6.275 -7.919 1.00 0.00 C ATOM 675 OG SER A 45 -8.276 7.620 -8.155 1.00 0.00 O ATOM 0 H SER A 45 -10.173 4.507 -7.207 1.00 0.00 H new ATOM 0 HA SER A 45 -10.475 6.865 -8.995 1.00 0.00 H new ATOM 0 HB2 SER A 45 -8.877 6.125 -6.859 1.00 0.00 H new ATOM 0 HB3 SER A 45 -7.861 5.595 -8.186 1.00 0.00 H new ATOM 0 HG SER A 45 -7.478 7.825 -7.624 1.00 0.00 H new ATOM 681 N ARG A 46 -9.809 4.029 -10.213 1.00 0.00 N ATOM 682 CA ARG A 46 -9.463 3.321 -11.479 1.00 0.00 C ATOM 683 C ARG A 46 -7.943 3.204 -11.623 1.00 0.00 C ATOM 684 O ARG A 46 -7.346 3.794 -12.502 1.00 0.00 O ATOM 685 CB ARG A 46 -10.042 4.194 -12.594 1.00 0.00 C ATOM 686 CG ARG A 46 -10.268 3.344 -13.845 1.00 0.00 C ATOM 687 CD ARG A 46 -11.766 3.095 -14.028 1.00 0.00 C ATOM 688 NE ARG A 46 -11.876 1.645 -14.353 1.00 0.00 N ATOM 689 CZ ARG A 46 -11.963 1.258 -15.596 1.00 0.00 C ATOM 690 NH1 ARG A 46 -13.111 0.876 -16.083 1.00 0.00 N ATOM 691 NH2 ARG A 46 -10.901 1.259 -16.355 1.00 0.00 N ATOM 0 H ARG A 46 -10.262 3.452 -9.505 1.00 0.00 H new ATOM 0 HA ARG A 46 -9.863 2.307 -11.506 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -10.983 4.639 -12.270 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -9.361 5.015 -12.818 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -9.863 3.851 -14.721 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -9.739 2.395 -13.754 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -12.321 3.340 -13.122 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -12.174 3.712 -14.829 1.00 0.00 H new ATOM 0 HE ARG A 46 -11.883 0.954 -13.603 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -13.942 0.880 -15.492 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -13.178 0.574 -17.055 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -10.004 1.562 -15.976 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -10.968 0.957 -17.327 1.00 0.00 H new ATOM 705 N ASN A 47 -7.313 2.445 -10.769 1.00 0.00 N ATOM 706 CA ASN A 47 -5.834 2.291 -10.864 1.00 0.00 C ATOM 707 C ASN A 47 -5.461 0.806 -10.861 1.00 0.00 C ATOM 708 O ASN A 47 -6.288 -0.049 -10.612 1.00 0.00 O ATOM 709 CB ASN A 47 -5.283 2.992 -9.621 1.00 0.00 C ATOM 710 CG ASN A 47 -5.594 4.489 -9.697 1.00 0.00 C ATOM 711 OD1 ASN A 47 -5.741 5.037 -10.771 1.00 0.00 O ATOM 712 ND2 ASN A 47 -5.699 5.177 -8.593 1.00 0.00 N ATOM 0 H ASN A 47 -7.757 1.926 -10.011 1.00 0.00 H new ATOM 0 HA ASN A 47 -5.428 2.717 -11.781 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -5.726 2.563 -8.722 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -4.206 2.837 -9.550 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -5.905 6.175 -8.632 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -5.576 4.716 -7.691 1.00 0.00 H new ATOM 719 N THR A 48 -4.226 0.490 -11.143 1.00 0.00 N ATOM 720 CA THR A 48 -3.812 -0.943 -11.161 1.00 0.00 C ATOM 721 C THR A 48 -2.369 -1.089 -10.673 1.00 0.00 C ATOM 722 O THR A 48 -2.029 -2.035 -9.992 1.00 0.00 O ATOM 723 CB THR A 48 -3.924 -1.364 -12.627 1.00 0.00 C ATOM 724 OG1 THR A 48 -3.292 -0.389 -13.445 1.00 0.00 O ATOM 725 CG2 THR A 48 -5.397 -1.483 -13.016 1.00 0.00 C ATOM 0 H THR A 48 -3.488 1.159 -11.361 1.00 0.00 H new ATOM 0 HA THR A 48 -4.430 -1.558 -10.507 1.00 0.00 H new ATOM 0 HB THR A 48 -3.437 -2.329 -12.767 1.00 0.00 H new ATOM 0 HG1 THR A 48 -3.360 -0.657 -14.385 1.00 0.00 H new ATOM 0 HG21 THR A 48 -5.474 -1.783 -14.061 1.00 0.00 H new ATOM 0 HG22 THR A 48 -5.880 -2.231 -12.387 1.00 0.00 H new ATOM 0 HG23 THR A 48 -5.889 -0.520 -12.878 1.00 0.00 H new ATOM 733 N ALA A 49 -1.515 -0.166 -11.021 1.00 0.00 N ATOM 734 CA ALA A 49 -0.094 -0.267 -10.579 1.00 0.00 C ATOM 735 C ALA A 49 0.502 1.125 -10.363 1.00 0.00 C ATOM 736 O ALA A 49 0.322 2.019 -11.165 1.00 0.00 O ATOM 737 CB ALA A 49 0.622 -0.979 -11.727 1.00 0.00 C ATOM 0 H ALA A 49 -1.738 0.651 -11.590 1.00 0.00 H new ATOM 0 HA ALA A 49 0.005 -0.801 -9.634 1.00 0.00 H new ATOM 0 HB1 ALA A 49 1.678 -1.094 -11.482 1.00 0.00 H new ATOM 0 HB2 ALA A 49 0.176 -1.962 -11.880 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.523 -0.390 -12.639 1.00 0.00 H new ATOM 743 N CYS A 50 1.220 1.315 -9.289 1.00 0.00 N ATOM 744 CA CYS A 50 1.831 2.654 -9.038 1.00 0.00 C ATOM 745 C CYS A 50 2.552 3.132 -10.303 1.00 0.00 C ATOM 746 O CYS A 50 3.045 2.341 -11.083 1.00 0.00 O ATOM 747 CB CYS A 50 2.829 2.442 -7.891 1.00 0.00 C ATOM 748 SG CYS A 50 3.953 3.858 -7.792 1.00 0.00 S ATOM 0 H CYS A 50 1.410 0.608 -8.579 1.00 0.00 H new ATOM 0 HA CYS A 50 1.088 3.409 -8.781 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.295 2.323 -6.948 1.00 0.00 H new ATOM 0 HB3 CYS A 50 3.396 1.526 -8.054 1.00 0.00 H new ATOM 754 N GLN A 51 2.616 4.418 -10.519 1.00 0.00 N ATOM 755 CA GLN A 51 3.301 4.930 -11.741 1.00 0.00 C ATOM 756 C GLN A 51 4.745 5.333 -11.423 1.00 0.00 C ATOM 757 O GLN A 51 5.603 5.329 -12.284 1.00 0.00 O ATOM 758 CB GLN A 51 2.486 6.150 -12.173 1.00 0.00 C ATOM 759 CG GLN A 51 2.372 7.131 -11.005 1.00 0.00 C ATOM 760 CD GLN A 51 0.901 7.303 -10.624 1.00 0.00 C ATOM 761 OE1 GLN A 51 0.062 7.523 -11.474 1.00 0.00 O ATOM 762 NE2 GLN A 51 0.550 7.213 -9.370 1.00 0.00 N ATOM 0 H GLN A 51 2.226 5.133 -9.906 1.00 0.00 H new ATOM 0 HA GLN A 51 3.354 4.174 -12.525 1.00 0.00 H new ATOM 0 HB2 GLN A 51 2.963 6.636 -13.024 1.00 0.00 H new ATOM 0 HB3 GLN A 51 1.493 5.840 -12.499 1.00 0.00 H new ATOM 0 HG2 GLN A 51 2.939 6.763 -10.150 1.00 0.00 H new ATOM 0 HG3 GLN A 51 2.802 8.094 -11.282 1.00 0.00 H new ATOM 0 HE21 GLN A 51 1.254 7.028 -8.655 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -0.428 7.327 -9.105 1.00 0.00 H new ATOM 771 N ILE A 52 5.023 5.683 -10.197 1.00 0.00 N ATOM 772 CA ILE A 52 6.414 6.087 -9.839 1.00 0.00 C ATOM 773 C ILE A 52 7.404 4.986 -10.236 1.00 0.00 C ATOM 774 O ILE A 52 8.347 5.222 -10.965 1.00 0.00 O ATOM 775 CB ILE A 52 6.399 6.285 -8.324 1.00 0.00 C ATOM 776 CG1 ILE A 52 5.716 7.616 -7.995 1.00 0.00 C ATOM 777 CG2 ILE A 52 7.835 6.306 -7.797 1.00 0.00 C ATOM 778 CD1 ILE A 52 5.517 7.728 -6.483 1.00 0.00 C ATOM 0 H ILE A 52 4.351 5.707 -9.430 1.00 0.00 H new ATOM 0 HA ILE A 52 6.726 6.993 -10.358 1.00 0.00 H new ATOM 0 HB ILE A 52 5.853 5.467 -7.854 1.00 0.00 H new ATOM 0 HG12 ILE A 52 6.323 8.447 -8.355 1.00 0.00 H new ATOM 0 HG13 ILE A 52 4.755 7.679 -8.505 1.00 0.00 H new ATOM 0 HG21 ILE A 52 7.824 6.447 -6.716 1.00 0.00 H new ATOM 0 HG22 ILE A 52 8.324 5.361 -8.034 1.00 0.00 H new ATOM 0 HG23 ILE A 52 8.382 7.125 -8.264 1.00 0.00 H new ATOM 0 HD11 ILE A 52 5.031 8.675 -6.249 1.00 0.00 H new ATOM 0 HD12 ILE A 52 4.893 6.905 -6.136 1.00 0.00 H new ATOM 0 HD13 ILE A 52 6.485 7.684 -5.984 1.00 0.00 H new ATOM 790 N CYS A 53 7.197 3.783 -9.771 1.00 0.00 N ATOM 791 CA CYS A 53 8.129 2.677 -10.137 1.00 0.00 C ATOM 792 C CYS A 53 7.424 1.679 -11.063 1.00 0.00 C ATOM 793 O CYS A 53 8.057 0.897 -11.745 1.00 0.00 O ATOM 794 CB CYS A 53 8.514 2.017 -8.814 1.00 0.00 C ATOM 795 SG CYS A 53 7.019 1.520 -7.928 1.00 0.00 S ATOM 0 H CYS A 53 6.427 3.519 -9.157 1.00 0.00 H new ATOM 0 HA CYS A 53 9.007 3.037 -10.672 1.00 0.00 H new ATOM 0 HB2 CYS A 53 9.145 1.148 -8.999 1.00 0.00 H new ATOM 0 HB3 CYS A 53 9.096 2.710 -8.206 1.00 0.00 H new ATOM 801 N GLY A 54 6.118 1.715 -11.109 1.00 0.00 N ATOM 802 CA GLY A 54 5.378 0.786 -12.011 1.00 0.00 C ATOM 803 C GLY A 54 5.144 -0.566 -11.331 1.00 0.00 C ATOM 804 O GLY A 54 5.202 -1.601 -11.966 1.00 0.00 O ATOM 0 H GLY A 54 5.533 2.347 -10.562 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.421 1.228 -12.289 1.00 0.00 H new ATOM 0 HA3 GLY A 54 5.942 0.641 -12.932 1.00 0.00 H new ATOM 808 N VAL A 55 4.861 -0.580 -10.057 1.00 0.00 N ATOM 809 CA VAL A 55 4.608 -1.882 -9.380 1.00 0.00 C ATOM 810 C VAL A 55 3.099 -2.077 -9.193 1.00 0.00 C ATOM 811 O VAL A 55 2.424 -1.254 -8.607 1.00 0.00 O ATOM 812 CB VAL A 55 5.323 -1.788 -8.034 1.00 0.00 C ATOM 813 CG1 VAL A 55 5.237 -3.140 -7.322 1.00 0.00 C ATOM 814 CG2 VAL A 55 6.794 -1.432 -8.263 1.00 0.00 C ATOM 0 H VAL A 55 4.795 0.245 -9.461 1.00 0.00 H new ATOM 0 HA VAL A 55 4.972 -2.732 -9.957 1.00 0.00 H new ATOM 0 HB VAL A 55 4.851 -1.018 -7.423 1.00 0.00 H new ATOM 0 HG11 VAL A 55 5.746 -3.078 -6.360 1.00 0.00 H new ATOM 0 HG12 VAL A 55 4.191 -3.401 -7.162 1.00 0.00 H new ATOM 0 HG13 VAL A 55 5.713 -3.905 -7.936 1.00 0.00 H new ATOM 0 HG21 VAL A 55 7.306 -1.365 -7.303 1.00 0.00 H new ATOM 0 HG22 VAL A 55 7.265 -2.204 -8.872 1.00 0.00 H new ATOM 0 HG23 VAL A 55 6.861 -0.473 -8.778 1.00 0.00 H new ATOM 824 N VAL A 56 2.563 -3.149 -9.711 1.00 0.00 N ATOM 825 CA VAL A 56 1.093 -3.389 -9.594 1.00 0.00 C ATOM 826 C VAL A 56 0.653 -3.533 -8.135 1.00 0.00 C ATOM 827 O VAL A 56 1.429 -3.865 -7.262 1.00 0.00 O ATOM 828 CB VAL A 56 0.831 -4.685 -10.353 1.00 0.00 C ATOM 829 CG1 VAL A 56 -0.675 -4.846 -10.548 1.00 0.00 C ATOM 830 CG2 VAL A 56 1.518 -4.626 -11.719 1.00 0.00 C ATOM 0 H VAL A 56 3.080 -3.872 -10.212 1.00 0.00 H new ATOM 0 HA VAL A 56 0.530 -2.548 -9.999 1.00 0.00 H new ATOM 0 HB VAL A 56 1.225 -5.530 -9.789 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -0.875 -5.770 -11.090 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -1.166 -4.882 -9.576 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -1.061 -4.000 -11.118 1.00 0.00 H new ATOM 0 HG21 VAL A 56 1.330 -5.553 -12.261 1.00 0.00 H new ATOM 0 HG22 VAL A 56 1.122 -3.786 -12.289 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.592 -4.497 -11.581 1.00 0.00 H new ATOM 840 N TYR A 57 -0.604 -3.283 -7.877 1.00 0.00 N ATOM 841 CA TYR A 57 -1.133 -3.396 -6.489 1.00 0.00 C ATOM 842 C TYR A 57 -1.414 -4.858 -6.141 1.00 0.00 C ATOM 843 O TYR A 57 -0.993 -5.358 -5.118 1.00 0.00 O ATOM 844 CB TYR A 57 -2.427 -2.587 -6.509 1.00 0.00 C ATOM 845 CG TYR A 57 -2.132 -1.216 -7.062 1.00 0.00 C ATOM 846 CD1 TYR A 57 -0.889 -0.625 -6.816 1.00 0.00 C ATOM 847 CD2 TYR A 57 -3.092 -0.539 -7.823 1.00 0.00 C ATOM 848 CE1 TYR A 57 -0.601 0.640 -7.328 1.00 0.00 C ATOM 849 CE2 TYR A 57 -2.806 0.730 -8.336 1.00 0.00 C ATOM 850 CZ TYR A 57 -1.559 1.321 -8.089 1.00 0.00 C ATOM 851 OH TYR A 57 -1.275 2.572 -8.597 1.00 0.00 O ATOM 0 H TYR A 57 -1.292 -3.003 -8.576 1.00 0.00 H new ATOM 0 HA TYR A 57 -0.428 -3.031 -5.742 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -3.176 -3.088 -7.122 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -2.839 -2.508 -5.503 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -0.150 -1.149 -6.228 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -4.052 -0.996 -8.014 1.00 0.00 H new ATOM 0 HE1 TYR A 57 0.360 1.094 -7.138 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -3.546 1.255 -8.922 1.00 0.00 H new ATOM 0 HH TYR A 57 -2.047 2.903 -9.102 1.00 0.00 H new ATOM 861 N ASN A 58 -2.127 -5.544 -6.988 1.00 0.00 N ATOM 862 CA ASN A 58 -2.442 -6.976 -6.714 1.00 0.00 C ATOM 863 C ASN A 58 -3.094 -7.119 -5.336 1.00 0.00 C ATOM 864 O ASN A 58 -2.437 -7.405 -4.354 1.00 0.00 O ATOM 865 CB ASN A 58 -1.092 -7.693 -6.747 1.00 0.00 C ATOM 866 CG ASN A 58 -1.258 -9.063 -7.408 1.00 0.00 C ATOM 867 OD1 ASN A 58 -0.644 -9.339 -8.419 1.00 0.00 O ATOM 868 ND2 ASN A 58 -2.066 -9.938 -6.874 1.00 0.00 N ATOM 0 H ASN A 58 -2.507 -5.176 -7.860 1.00 0.00 H new ATOM 0 HA ASN A 58 -3.141 -7.392 -7.440 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -0.365 -7.097 -7.299 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -0.706 -7.810 -5.735 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -2.182 -10.855 -7.306 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -2.581 -9.705 -6.025 1.00 0.00 H new ATOM 875 N THR A 59 -4.381 -6.919 -5.255 1.00 0.00 N ATOM 876 CA THR A 59 -5.073 -7.041 -3.941 1.00 0.00 C ATOM 877 C THR A 59 -5.828 -8.369 -3.858 1.00 0.00 C ATOM 878 O THR A 59 -6.617 -8.702 -4.720 1.00 0.00 O ATOM 879 CB THR A 59 -6.050 -5.865 -3.899 1.00 0.00 C ATOM 880 OG1 THR A 59 -7.151 -6.135 -4.756 1.00 0.00 O ATOM 881 CG2 THR A 59 -5.339 -4.593 -4.364 1.00 0.00 C ATOM 0 H THR A 59 -4.983 -6.676 -6.042 1.00 0.00 H new ATOM 0 HA THR A 59 -4.375 -7.023 -3.104 1.00 0.00 H new ATOM 0 HB THR A 59 -6.409 -5.726 -2.879 1.00 0.00 H new ATOM 0 HG1 THR A 59 -7.100 -7.061 -5.072 1.00 0.00 H new ATOM 0 HG21 THR A 59 -6.036 -3.755 -4.334 1.00 0.00 H new ATOM 0 HG22 THR A 59 -4.495 -4.387 -3.706 1.00 0.00 H new ATOM 0 HG23 THR A 59 -4.979 -4.729 -5.384 1.00 0.00 H new ATOM 889 N ARG A 60 -5.591 -9.132 -2.825 1.00 0.00 N ATOM 890 CA ARG A 60 -6.295 -10.439 -2.684 1.00 0.00 C ATOM 891 C ARG A 60 -6.754 -10.637 -1.236 1.00 0.00 C ATOM 892 O ARG A 60 -6.049 -10.187 -0.346 1.00 0.00 O ATOM 893 CB ARG A 60 -5.256 -11.493 -3.065 1.00 0.00 C ATOM 894 CG ARG A 60 -5.957 -12.697 -3.697 1.00 0.00 C ATOM 895 CD ARG A 60 -4.941 -13.821 -3.916 1.00 0.00 C ATOM 896 NE ARG A 60 -5.524 -15.008 -3.230 1.00 0.00 N ATOM 897 CZ ARG A 60 -4.902 -15.547 -2.217 1.00 0.00 C ATOM 898 NH1 ARG A 60 -5.355 -15.374 -1.005 1.00 0.00 N ATOM 899 NH2 ARG A 60 -3.827 -16.261 -2.416 1.00 0.00 N ATOM 900 OXT ARG A 60 -7.799 -11.233 -1.044 1.00 0.00 O ATOM 0 H ARG A 60 -4.940 -8.907 -2.073 1.00 0.00 H new ATOM 0 HA ARG A 60 -7.184 -10.499 -3.311 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -4.534 -11.071 -3.764 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -4.699 -11.806 -2.182 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -6.764 -13.042 -3.051 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -6.409 -12.411 -4.647 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -4.789 -14.014 -4.978 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -3.969 -13.561 -3.497 1.00 0.00 H new ATOM 0 HE ARG A 60 -6.409 -15.399 -3.552 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -6.195 -14.817 -0.849 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -4.869 -15.795 -0.214 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -3.473 -16.397 -3.363 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -3.341 -16.682 -1.624 1.00 0.00 H new TER 914 ARG A 60 HETATM 915 ZN ZN A1061 -4.380 3.276 4.633 1.00 0.00 ZN HETATM 916 ZN ZN A1062 5.598 2.759 -6.586 1.00 0.00 ZN