USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 316 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLU N :NH3+ -105:sc= 0.0292 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.143 K(o=-0.14,f=-1.4!) USER MOD Single : A 14 HIS : no HD1:sc= -3.5! K(o=-3.5!,f=-2.5) USER MOD Single : A 25 LYS NZ :NH3+ -160:sc= -0.186 (180deg=-0.611) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 149:sc= -0.0925 (180deg=-0.827) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.0336 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -13.600 0.834 9.188 1.00 1.00 N ATOM 2 CA GLU A 1 -12.570 1.900 9.251 1.00 1.00 C ATOM 3 C GLU A 1 -11.267 1.449 8.598 1.00 1.00 C ATOM 4 O GLU A 1 -10.943 0.266 8.588 1.00 1.00 O ATOM 5 CB GLU A 1 -12.327 2.256 10.719 1.00 1.00 C ATOM 6 CG GLU A 1 -11.555 3.541 10.916 1.00 1.00 C ATOM 7 CD GLU A 1 -12.448 4.710 11.285 1.00 1.00 C ATOM 8 OE1 GLU A 1 -12.774 4.852 12.482 1.00 1.00 O ATOM 9 OE2 GLU A 1 -12.821 5.482 10.377 1.00 1.00 O ATOM 0 H1 GLU A 1 -14.305 1.075 8.462 1.00 1.00 H new ATOM 0 H2 GLU A 1 -13.149 -0.071 8.946 1.00 1.00 H new ATOM 0 H3 GLU A 1 -14.070 0.750 10.112 1.00 1.00 H new ATOM 0 HA GLU A 1 -12.926 2.773 8.704 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -13.288 2.339 11.227 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -11.784 1.440 11.196 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -10.811 3.396 11.699 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -11.013 3.778 10.001 1.00 1.00 H new ATOM 18 N ASP A 2 -10.522 2.407 8.051 1.00 1.00 N ATOM 19 CA ASP A 2 -9.255 2.108 7.395 1.00 1.00 C ATOM 20 C ASP A 2 -8.276 1.463 8.370 1.00 1.00 C ATOM 21 O ASP A 2 -7.868 2.081 9.355 1.00 1.00 O ATOM 22 CB ASP A 2 -8.646 3.386 6.814 1.00 1.00 C ATOM 23 CG ASP A 2 -9.069 3.632 5.378 1.00 1.00 C ATOM 24 OD1 ASP A 2 -9.769 2.769 4.809 1.00 1.00 O ATOM 25 OD2 ASP A 2 -8.701 4.690 4.824 1.00 1.00 O ATOM 0 H ASP A 2 -10.775 3.395 8.050 1.00 1.00 H new ATOM 0 HA ASP A 2 -9.450 1.404 6.586 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -8.942 4.237 7.427 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -7.559 3.321 6.863 1.00 1.00 H new ATOM 30 N CYS A 3 -7.907 0.218 8.094 1.00 1.00 N ATOM 31 CA CYS A 3 -6.972 -0.505 8.950 1.00 1.00 C ATOM 32 C CYS A 3 -5.564 0.081 8.829 1.00 1.00 C ATOM 33 O CYS A 3 -5.242 1.061 9.500 1.00 1.00 O ATOM 34 CB CYS A 3 -6.971 -2.011 8.626 1.00 1.00 C ATOM 35 SG CYS A 3 -8.584 -2.690 8.102 1.00 1.00 S ATOM 0 H CYS A 3 -8.239 -0.311 7.288 1.00 1.00 H new ATOM 0 HA CYS A 3 -7.302 -0.388 9.982 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -6.242 -2.197 7.837 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -6.633 -2.557 9.507 1.00 1.00 H new ATOM 40 N ILE A 4 -4.728 -0.503 7.972 1.00 1.00 N ATOM 41 CA ILE A 4 -3.372 -0.013 7.774 1.00 1.00 C ATOM 42 C ILE A 4 -3.381 1.323 7.039 1.00 1.00 C ATOM 43 O ILE A 4 -4.174 1.524 6.118 1.00 1.00 O ATOM 44 CB ILE A 4 -2.513 -1.026 6.991 1.00 1.00 C ATOM 45 CG1 ILE A 4 -1.026 -0.762 7.222 1.00 1.00 C ATOM 46 CG2 ILE A 4 -2.839 -0.984 5.503 1.00 1.00 C ATOM 47 CD1 ILE A 4 -0.144 -1.944 6.912 1.00 1.00 C ATOM 0 H ILE A 4 -4.969 -1.316 7.405 1.00 1.00 H new ATOM 0 HA ILE A 4 -2.932 0.123 8.762 1.00 1.00 H new ATOM 0 HB ILE A 4 -2.748 -2.024 7.361 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -0.716 0.082 6.606 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -0.875 -0.470 8.261 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -2.219 -1.708 4.974 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -3.891 -1.229 5.354 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -2.641 0.015 5.115 1.00 1.00 H new ATOM 0 HD11 ILE A 4 0.897 -1.681 7.100 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -0.426 -2.784 7.546 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -0.264 -2.223 5.865 1.00 1.00 H new ATOM 59 N PRO A 5 -2.499 2.262 7.422 1.00 1.00 N ATOM 60 CA PRO A 5 -2.424 3.568 6.771 1.00 1.00 C ATOM 61 C PRO A 5 -2.243 3.440 5.263 1.00 1.00 C ATOM 62 O PRO A 5 -1.209 2.968 4.791 1.00 1.00 O ATOM 63 CB PRO A 5 -1.195 4.224 7.408 1.00 1.00 C ATOM 64 CG PRO A 5 -1.012 3.521 8.707 1.00 1.00 C ATOM 65 CD PRO A 5 -1.506 2.120 8.500 1.00 1.00 C ATOM 0 HA PRO A 5 -3.338 4.146 6.906 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -0.316 4.115 6.773 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -1.350 5.293 7.556 1.00 1.00 H new ATOM 0 HG2 PRO A 5 0.036 3.524 9.006 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -1.571 4.017 9.500 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -0.697 1.447 8.215 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -1.954 1.714 9.407 1.00 1.00 H new ATOM 73 N LYS A 6 -3.254 3.854 4.509 1.00 1.00 N ATOM 74 CA LYS A 6 -3.204 3.777 3.054 1.00 1.00 C ATOM 75 C LYS A 6 -2.040 4.600 2.507 1.00 1.00 C ATOM 76 O LYS A 6 -1.697 5.649 3.052 1.00 1.00 O ATOM 77 CB LYS A 6 -4.522 4.269 2.452 1.00 1.00 C ATOM 78 CG LYS A 6 -5.139 3.292 1.464 1.00 1.00 C ATOM 79 CD LYS A 6 -5.559 3.983 0.183 1.00 1.00 C ATOM 80 CE LYS A 6 -6.895 3.458 -0.318 1.00 1.00 C ATOM 81 NZ LYS A 6 -7.481 4.341 -1.365 1.00 1.00 N ATOM 0 H LYS A 6 -4.119 4.247 4.881 1.00 1.00 H new ATOM 0 HA LYS A 6 -3.052 2.735 2.773 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -5.232 4.457 3.257 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -4.350 5.221 1.950 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -4.421 2.504 1.234 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -6.005 2.812 1.919 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -5.629 5.057 0.353 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -4.797 3.831 -0.581 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -6.762 2.454 -0.722 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -7.589 3.376 0.518 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -8.391 3.949 -1.680 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -7.631 5.292 -0.972 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -6.830 4.399 -2.174 1.00 1.00 H new ATOM 95 N TRP A 7 -1.441 4.120 1.421 1.00 1.00 N ATOM 96 CA TRP A 7 -0.319 4.811 0.796 1.00 1.00 C ATOM 97 C TRP A 7 0.917 4.795 1.680 1.00 1.00 C ATOM 98 O TRP A 7 1.829 5.602 1.497 1.00 1.00 O ATOM 99 CB TRP A 7 -0.701 6.258 0.465 1.00 1.00 C ATOM 100 CG TRP A 7 -2.002 6.370 -0.269 1.00 1.00 C ATOM 101 CD1 TRP A 7 -2.470 5.537 -1.241 1.00 1.00 C ATOM 102 CD2 TRP A 7 -3.005 7.380 -0.088 1.00 1.00 C ATOM 103 NE1 TRP A 7 -3.700 5.962 -1.679 1.00 1.00 N ATOM 104 CE2 TRP A 7 -4.050 7.093 -0.986 1.00 1.00 C ATOM 105 CE3 TRP A 7 -3.118 8.496 0.744 1.00 1.00 C ATOM 106 CZ2 TRP A 7 -5.194 7.883 -1.074 1.00 1.00 C ATOM 107 CZ3 TRP A 7 -4.253 9.279 0.654 1.00 1.00 C ATOM 108 CH2 TRP A 7 -5.279 8.969 -0.246 1.00 1.00 C ATOM 0 H TRP A 7 -1.715 3.255 0.956 1.00 1.00 H new ATOM 0 HA TRP A 7 -0.081 4.278 -0.125 1.00 1.00 H new ATOM 0 HB2 TRP A 7 -0.762 6.832 1.390 1.00 1.00 H new ATOM 0 HB3 TRP A 7 0.089 6.707 -0.137 1.00 1.00 H new ATOM 0 HD1 TRP A 7 -1.948 4.668 -1.613 1.00 1.00 H new ATOM 0 HE1 TRP A 7 -4.261 5.511 -2.401 1.00 1.00 H new ATOM 0 HE3 TRP A 7 -2.333 8.742 1.444 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 -5.985 7.647 -1.770 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 -4.350 10.146 1.290 1.00 1.00 H new ATOM 0 HH2 TRP A 7 -6.155 9.599 -0.288 1.00 1.00 H new ATOM 119 N LYS A 8 0.953 3.874 2.639 1.00 1.00 N ATOM 120 CA LYS A 8 2.086 3.761 3.544 1.00 1.00 C ATOM 121 C LYS A 8 2.877 2.485 3.266 1.00 1.00 C ATOM 122 O LYS A 8 2.470 1.658 2.451 1.00 1.00 O ATOM 123 CB LYS A 8 1.601 3.769 4.994 1.00 1.00 C ATOM 124 CG LYS A 8 2.445 4.627 5.915 1.00 1.00 C ATOM 125 CD LYS A 8 2.447 6.083 5.477 1.00 1.00 C ATOM 126 CE LYS A 8 2.346 7.021 6.668 1.00 1.00 C ATOM 127 NZ LYS A 8 3.680 7.526 7.095 1.00 1.00 N ATOM 0 H LYS A 8 0.209 3.197 2.807 1.00 1.00 H new ATOM 0 HA LYS A 8 2.742 4.616 3.380 1.00 1.00 H new ATOM 0 HB2 LYS A 8 0.572 4.126 5.021 1.00 1.00 H new ATOM 0 HB3 LYS A 8 1.593 2.746 5.371 1.00 1.00 H new ATOM 0 HG2 LYS A 8 2.063 4.553 6.933 1.00 1.00 H new ATOM 0 HG3 LYS A 8 3.467 4.249 5.930 1.00 1.00 H new ATOM 0 HD2 LYS A 8 3.360 6.296 4.921 1.00 1.00 H new ATOM 0 HD3 LYS A 8 1.612 6.262 4.799 1.00 1.00 H new ATOM 0 HE2 LYS A 8 1.704 7.864 6.412 1.00 1.00 H new ATOM 0 HE3 LYS A 8 1.872 6.501 7.500 1.00 1.00 H new ATOM 0 HZ1 LYS A 8 3.566 8.162 7.910 1.00 1.00 H new ATOM 0 HZ2 LYS A 8 4.285 6.724 7.364 1.00 1.00 H new ATOM 0 HZ3 LYS A 8 4.122 8.045 6.310 1.00 1.00 H new ATOM 141 N GLY A 9 4.010 2.334 3.945 1.00 1.00 N ATOM 142 CA GLY A 9 4.838 1.159 3.757 1.00 1.00 C ATOM 143 C GLY A 9 4.092 -0.129 4.031 1.00 1.00 C ATOM 144 O GLY A 9 3.161 -0.154 4.838 1.00 1.00 O ATOM 0 H GLY A 9 4.369 3.006 4.623 1.00 1.00 H new ATOM 0 HA2 GLY A 9 5.216 1.145 2.735 1.00 1.00 H new ATOM 0 HA3 GLY A 9 5.704 1.220 4.416 1.00 1.00 H new ATOM 148 N CYS A 10 4.498 -1.198 3.359 1.00 1.00 N ATOM 149 CA CYS A 10 3.863 -2.492 3.535 1.00 1.00 C ATOM 150 C CYS A 10 4.828 -3.505 4.143 1.00 1.00 C ATOM 151 O CYS A 10 4.607 -4.714 4.048 1.00 1.00 O ATOM 152 CB CYS A 10 3.341 -3.013 2.191 1.00 1.00 C ATOM 153 SG CYS A 10 4.647 -3.484 1.011 1.00 1.00 S ATOM 0 H CYS A 10 5.265 -1.192 2.687 1.00 1.00 H new ATOM 0 HA CYS A 10 3.027 -2.363 4.222 1.00 1.00 H new ATOM 0 HB2 CYS A 10 2.703 -3.878 2.373 1.00 1.00 H new ATOM 0 HB3 CYS A 10 2.715 -2.245 1.735 1.00 1.00 H new ATOM 158 N VAL A 11 5.897 -3.014 4.766 1.00 1.00 N ATOM 159 CA VAL A 11 6.886 -3.889 5.385 1.00 1.00 C ATOM 160 C VAL A 11 6.250 -4.744 6.478 1.00 1.00 C ATOM 161 O VAL A 11 6.326 -4.414 7.663 1.00 1.00 O ATOM 162 CB VAL A 11 8.051 -3.084 5.991 1.00 1.00 C ATOM 163 CG1 VAL A 11 9.142 -4.017 6.489 1.00 1.00 C ATOM 164 CG2 VAL A 11 8.604 -2.104 4.971 1.00 1.00 C ATOM 0 H VAL A 11 6.099 -2.018 4.855 1.00 1.00 H new ATOM 0 HA VAL A 11 7.275 -4.535 4.598 1.00 1.00 H new ATOM 0 HB VAL A 11 7.675 -2.517 6.842 1.00 1.00 H new ATOM 0 HG11 VAL A 11 9.957 -3.430 6.914 1.00 1.00 H new ATOM 0 HG12 VAL A 11 8.734 -4.678 7.253 1.00 1.00 H new ATOM 0 HG13 VAL A 11 9.519 -4.613 5.658 1.00 1.00 H new ATOM 0 HG21 VAL A 11 9.426 -1.543 5.414 1.00 1.00 H new ATOM 0 HG22 VAL A 11 8.966 -2.651 4.100 1.00 1.00 H new ATOM 0 HG23 VAL A 11 7.817 -1.414 4.665 1.00 1.00 H new ATOM 174 N ASN A 12 5.623 -5.842 6.071 1.00 1.00 N ATOM 175 CA ASN A 12 4.968 -6.750 7.006 1.00 1.00 C ATOM 176 C ASN A 12 4.282 -7.889 6.256 1.00 1.00 C ATOM 177 O ASN A 12 3.077 -7.850 6.018 1.00 1.00 O ATOM 178 CB ASN A 12 3.945 -5.995 7.860 1.00 1.00 C ATOM 179 CG ASN A 12 3.983 -6.415 9.315 1.00 1.00 C ATOM 180 OD1 ASN A 12 4.521 -7.468 9.655 1.00 1.00 O ATOM 181 ND2 ASN A 12 3.408 -5.592 10.184 1.00 1.00 N ATOM 0 H ASN A 12 5.554 -6.126 5.094 1.00 1.00 H new ATOM 0 HA ASN A 12 5.730 -7.171 7.662 1.00 1.00 H new ATOM 0 HB2 ASN A 12 4.136 -4.924 7.789 1.00 1.00 H new ATOM 0 HB3 ASN A 12 2.945 -6.167 7.461 1.00 1.00 H new ATOM 0 HD21 ASN A 12 3.401 -5.823 11.177 1.00 1.00 H new ATOM 0 HD22 ASN A 12 2.973 -4.729 9.858 1.00 1.00 H new ATOM 188 N ARG A 13 5.065 -8.898 5.886 1.00 1.00 N ATOM 189 CA ARG A 13 4.548 -10.056 5.157 1.00 1.00 C ATOM 190 C ARG A 13 4.240 -9.716 3.700 1.00 1.00 C ATOM 191 O ARG A 13 3.707 -10.546 2.961 1.00 1.00 O ATOM 192 CB ARG A 13 3.296 -10.607 5.843 1.00 1.00 C ATOM 193 CG ARG A 13 3.474 -10.832 7.334 1.00 1.00 C ATOM 194 CD ARG A 13 4.693 -11.689 7.631 1.00 1.00 C ATOM 195 NE ARG A 13 4.349 -12.966 8.154 1.00 1.00 N ATOM 196 CZ ARG A 13 4.174 -14.032 7.400 1.00 1.00 C ATOM 197 NH1 ARG A 13 4.108 -13.946 6.078 1.00 1.00 N ATOM 198 NH2 ARG A 13 4.067 -15.174 7.995 1.00 1.00 N ATOM 0 H ARG A 13 6.066 -8.939 6.080 1.00 1.00 H new ATOM 0 HA ARG A 13 5.326 -10.820 5.165 1.00 1.00 H new ATOM 0 HB2 ARG A 13 2.469 -9.915 5.684 1.00 1.00 H new ATOM 0 HB3 ARG A 13 3.018 -11.550 5.372 1.00 1.00 H new ATOM 0 HG2 ARG A 13 3.573 -9.871 7.838 1.00 1.00 H new ATOM 0 HG3 ARG A 13 2.583 -11.313 7.738 1.00 1.00 H new ATOM 0 HD2 ARG A 13 5.273 -11.819 6.717 1.00 1.00 H new ATOM 0 HD3 ARG A 13 5.333 -11.169 8.344 1.00 1.00 H new ATOM 0 HE ARG A 13 4.232 -13.061 9.163 1.00 1.00 H new ATOM 0 HH11 ARG A 13 4.193 -13.038 5.621 1.00 1.00 H new ATOM 0 HH12 ARG A 13 3.972 -14.788 5.518 1.00 1.00 H new ATOM 0 HH21 ARG A 13 4.119 -15.226 9.012 1.00 1.00 H new ATOM 0 HH22 ARG A 13 3.931 -16.024 7.447 1.00 1.00 H new ATOM 212 N HIS A 14 4.580 -8.496 3.282 1.00 1.00 N ATOM 213 CA HIS A 14 4.340 -8.055 1.910 1.00 1.00 C ATOM 214 C HIS A 14 2.927 -8.411 1.451 1.00 1.00 C ATOM 215 O HIS A 14 2.714 -9.429 0.797 1.00 1.00 O ATOM 216 CB HIS A 14 5.373 -8.683 0.970 1.00 1.00 C ATOM 217 CG HIS A 14 6.427 -7.727 0.509 1.00 1.00 C ATOM 218 ND1 HIS A 14 6.667 -6.514 1.122 1.00 1.00 N ATOM 219 CD2 HIS A 14 7.316 -7.812 -0.507 1.00 1.00 C ATOM 220 CE1 HIS A 14 7.655 -5.894 0.499 1.00 1.00 C ATOM 221 NE2 HIS A 14 8.066 -6.661 -0.492 1.00 1.00 N ATOM 0 H HIS A 14 5.023 -7.795 3.876 1.00 1.00 H new ATOM 0 HA HIS A 14 4.439 -6.970 1.881 1.00 1.00 H new ATOM 0 HB2 HIS A 14 5.852 -9.520 1.478 1.00 1.00 H new ATOM 0 HB3 HIS A 14 4.859 -9.090 0.100 1.00 1.00 H new ATOM 0 HD2 HIS A 14 7.417 -8.633 -1.202 1.00 1.00 H new ATOM 0 HE1 HIS A 14 8.057 -4.925 0.757 1.00 1.00 H new ATOM 0 HE2 HIS A 14 8.819 -6.436 -1.142 1.00 1.00 H new ATOM 230 N GLY A 15 1.970 -7.559 1.798 1.00 1.00 N ATOM 231 CA GLY A 15 0.590 -7.799 1.414 1.00 1.00 C ATOM 232 C GLY A 15 -0.338 -7.897 2.608 1.00 1.00 C ATOM 233 O GLY A 15 -1.303 -8.662 2.590 1.00 1.00 O ATOM 0 H GLY A 15 2.123 -6.707 2.338 1.00 1.00 H new ATOM 0 HA2 GLY A 15 0.253 -6.994 0.762 1.00 1.00 H new ATOM 0 HA3 GLY A 15 0.532 -8.722 0.837 1.00 1.00 H new ATOM 237 N ASP A 16 -0.047 -7.123 3.647 1.00 1.00 N ATOM 238 CA ASP A 16 -0.862 -7.127 4.855 1.00 1.00 C ATOM 239 C ASP A 16 -1.786 -5.919 4.889 1.00 1.00 C ATOM 240 O ASP A 16 -2.249 -5.511 5.957 1.00 1.00 O ATOM 241 CB ASP A 16 0.031 -7.135 6.095 1.00 1.00 C ATOM 242 CG ASP A 16 0.080 -8.492 6.766 1.00 1.00 C ATOM 243 OD1 ASP A 16 -0.971 -9.162 6.826 1.00 1.00 O ATOM 244 OD2 ASP A 16 1.171 -8.885 7.229 1.00 1.00 O ATOM 0 H ASP A 16 0.748 -6.484 3.677 1.00 1.00 H new ATOM 0 HA ASP A 16 -1.473 -8.029 4.849 1.00 1.00 H new ATOM 0 HB2 ASP A 16 1.041 -6.836 5.814 1.00 1.00 H new ATOM 0 HB3 ASP A 16 -0.334 -6.394 6.807 1.00 1.00 H new ATOM 249 N CYS A 17 -2.057 -5.344 3.721 1.00 1.00 N ATOM 250 CA CYS A 17 -2.932 -4.180 3.628 1.00 1.00 C ATOM 251 C CYS A 17 -4.314 -4.497 4.198 1.00 1.00 C ATOM 252 O CYS A 17 -4.650 -5.658 4.422 1.00 1.00 O ATOM 253 CB CYS A 17 -3.052 -3.711 2.175 1.00 1.00 C ATOM 254 SG CYS A 17 -1.466 -3.626 1.275 1.00 1.00 S ATOM 0 H CYS A 17 -1.684 -5.664 2.827 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.491 -3.376 4.217 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -3.722 -4.386 1.643 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -3.516 -2.725 2.162 1.00 1.00 H new ATOM 259 N CYS A 18 -5.106 -3.454 4.446 1.00 1.00 N ATOM 260 CA CYS A 18 -6.442 -3.625 5.011 1.00 1.00 C ATOM 261 C CYS A 18 -7.410 -4.262 4.008 1.00 1.00 C ATOM 262 O CYS A 18 -7.570 -5.482 3.983 1.00 1.00 O ATOM 263 CB CYS A 18 -6.987 -2.281 5.491 1.00 1.00 C ATOM 264 SG CYS A 18 -8.710 -2.337 6.097 1.00 1.00 S ATOM 0 H CYS A 18 -4.845 -2.485 4.265 1.00 1.00 H new ATOM 0 HA CYS A 18 -6.356 -4.303 5.860 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -6.346 -1.907 6.289 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -6.926 -1.565 4.672 1.00 1.00 H new ATOM 269 N GLU A 19 -8.070 -3.429 3.204 1.00 1.00 N ATOM 270 CA GLU A 19 -9.038 -3.913 2.221 1.00 1.00 C ATOM 271 C GLU A 19 -8.362 -4.704 1.106 1.00 1.00 C ATOM 272 O GLU A 19 -8.352 -4.284 -0.048 1.00 1.00 O ATOM 273 CB GLU A 19 -9.822 -2.736 1.634 1.00 1.00 C ATOM 274 CG GLU A 19 -11.318 -2.988 1.550 1.00 1.00 C ATOM 275 CD GLU A 19 -11.987 -2.156 0.470 1.00 1.00 C ATOM 276 OE1 GLU A 19 -11.401 -1.136 0.063 1.00 1.00 O ATOM 277 OE2 GLU A 19 -13.099 -2.532 0.044 1.00 1.00 O ATOM 0 H GLU A 19 -7.952 -2.416 3.214 1.00 1.00 H new ATOM 0 HA GLU A 19 -9.725 -4.586 2.733 1.00 1.00 H new ATOM 0 HB2 GLU A 19 -9.644 -1.850 2.244 1.00 1.00 H new ATOM 0 HB3 GLU A 19 -9.441 -2.517 0.636 1.00 1.00 H new ATOM 0 HG2 GLU A 19 -11.495 -4.045 1.352 1.00 1.00 H new ATOM 0 HG3 GLU A 19 -11.776 -2.763 2.513 1.00 1.00 H new ATOM 284 N GLY A 20 -7.804 -5.858 1.461 1.00 1.00 N ATOM 285 CA GLY A 20 -7.135 -6.705 0.484 1.00 1.00 C ATOM 286 C GLY A 20 -6.309 -5.935 -0.532 1.00 1.00 C ATOM 287 O GLY A 20 -6.100 -6.407 -1.643 1.00 1.00 O ATOM 0 H GLY A 20 -7.803 -6.225 2.413 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -6.486 -7.407 1.009 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -7.884 -7.296 -0.043 1.00 1.00 H new ATOM 291 N LEU A 21 -5.837 -4.752 -0.148 1.00 1.00 N ATOM 292 CA LEU A 21 -5.040 -3.930 -1.023 1.00 1.00 C ATOM 293 C LEU A 21 -3.673 -4.564 -1.256 1.00 1.00 C ATOM 294 O LEU A 21 -3.159 -5.286 -0.408 1.00 1.00 O ATOM 295 CB LEU A 21 -4.873 -2.545 -0.422 1.00 1.00 C ATOM 296 CG LEU A 21 -6.078 -1.995 0.347 1.00 1.00 C ATOM 297 CD1 LEU A 21 -5.715 -1.745 1.804 1.00 1.00 C ATOM 298 CD2 LEU A 21 -6.586 -0.714 -0.290 1.00 1.00 C ATOM 0 H LEU A 21 -6.000 -4.348 0.774 1.00 1.00 H new ATOM 0 HA LEU A 21 -5.551 -3.846 -1.982 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -4.016 -2.564 0.251 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -4.632 -1.849 -1.225 1.00 1.00 H new ATOM 0 HG LEU A 21 -6.872 -2.741 0.306 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -6.584 -1.354 2.334 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -5.399 -2.680 2.266 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -4.902 -1.021 1.857 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -7.442 -0.342 0.273 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -5.794 0.035 -0.283 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -6.887 -0.914 -1.318 1.00 1.00 H new ATOM 310 N GLU A 22 -3.091 -4.291 -2.418 1.00 1.00 N ATOM 311 CA GLU A 22 -1.787 -4.835 -2.767 1.00 1.00 C ATOM 312 C GLU A 22 -0.699 -3.791 -2.577 1.00 1.00 C ATOM 313 O GLU A 22 -0.966 -2.592 -2.560 1.00 1.00 O ATOM 314 CB GLU A 22 -1.797 -5.321 -4.214 1.00 1.00 C ATOM 315 CG GLU A 22 -2.079 -4.224 -5.227 1.00 1.00 C ATOM 316 CD GLU A 22 -2.956 -4.693 -6.369 1.00 1.00 C ATOM 317 OE1 GLU A 22 -3.721 -5.661 -6.173 1.00 1.00 O ATOM 318 OE2 GLU A 22 -2.874 -4.097 -7.465 1.00 1.00 O ATOM 0 H GLU A 22 -3.504 -3.695 -3.135 1.00 1.00 H new ATOM 0 HA GLU A 22 -1.576 -5.676 -2.106 1.00 1.00 H new ATOM 0 HB2 GLU A 22 -0.832 -5.774 -4.442 1.00 1.00 H new ATOM 0 HB3 GLU A 22 -2.549 -6.103 -4.320 1.00 1.00 H new ATOM 0 HG2 GLU A 22 -2.562 -3.386 -4.724 1.00 1.00 H new ATOM 0 HG3 GLU A 22 -1.135 -3.854 -5.628 1.00 1.00 H new ATOM 325 N CYS A 23 0.538 -4.250 -2.439 1.00 1.00 N ATOM 326 CA CYS A 23 1.670 -3.352 -2.255 1.00 1.00 C ATOM 327 C CYS A 23 2.401 -3.121 -3.572 1.00 1.00 C ATOM 328 O CYS A 23 2.901 -4.065 -4.189 1.00 1.00 O ATOM 329 CB CYS A 23 2.634 -3.909 -1.215 1.00 1.00 C ATOM 330 SG CYS A 23 3.976 -2.766 -0.758 1.00 1.00 S ATOM 0 H CYS A 23 0.783 -5.240 -2.451 1.00 1.00 H new ATOM 0 HA CYS A 23 1.284 -2.396 -1.901 1.00 1.00 H new ATOM 0 HB2 CYS A 23 2.073 -4.170 -0.318 1.00 1.00 H new ATOM 0 HB3 CYS A 23 3.071 -4.831 -1.598 1.00 1.00 H new ATOM 335 N TRP A 24 2.464 -1.865 -3.996 1.00 1.00 N ATOM 336 CA TRP A 24 3.138 -1.512 -5.242 1.00 1.00 C ATOM 337 C TRP A 24 4.428 -0.751 -4.962 1.00 1.00 C ATOM 338 O TRP A 24 4.443 0.199 -4.191 1.00 1.00 O ATOM 339 CB TRP A 24 2.215 -0.675 -6.129 1.00 1.00 C ATOM 340 CG TRP A 24 1.181 -1.487 -6.848 1.00 1.00 C ATOM 341 CD1 TRP A 24 1.076 -2.848 -6.873 1.00 1.00 C ATOM 342 CD2 TRP A 24 0.106 -0.988 -7.651 1.00 1.00 C ATOM 343 NE1 TRP A 24 0.001 -3.226 -7.641 1.00 1.00 N ATOM 344 CE2 TRP A 24 -0.610 -2.101 -8.130 1.00 1.00 C ATOM 345 CE3 TRP A 24 -0.321 0.292 -8.010 1.00 1.00 C ATOM 346 CZ2 TRP A 24 -1.723 -1.972 -8.948 1.00 1.00 C ATOM 347 CZ3 TRP A 24 -1.428 0.420 -8.824 1.00 1.00 C ATOM 348 CH2 TRP A 24 -2.120 -0.706 -9.283 1.00 1.00 C ATOM 0 H TRP A 24 2.058 -1.074 -3.497 1.00 1.00 H new ATOM 0 HA TRP A 24 3.388 -2.434 -5.766 1.00 1.00 H new ATOM 0 HB2 TRP A 24 1.715 0.074 -5.515 1.00 1.00 H new ATOM 0 HB3 TRP A 24 2.817 -0.137 -6.861 1.00 1.00 H new ATOM 0 HD1 TRP A 24 1.741 -3.529 -6.363 1.00 1.00 H new ATOM 0 HE1 TRP A 24 -0.294 -4.186 -7.818 1.00 1.00 H new ATOM 0 HE3 TRP A 24 0.206 1.166 -7.657 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 -2.257 -2.839 -9.307 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 -1.765 1.405 -9.111 1.00 1.00 H new ATOM 0 HH2 TRP A 24 -2.986 -0.573 -9.915 1.00 1.00 H new ATOM 359 N LYS A 25 5.513 -1.183 -5.599 1.00 1.00 N ATOM 360 CA LYS A 25 6.811 -0.546 -5.419 1.00 1.00 C ATOM 361 C LYS A 25 6.978 0.624 -6.377 1.00 1.00 C ATOM 362 O LYS A 25 6.449 0.611 -7.488 1.00 1.00 O ATOM 363 CB LYS A 25 7.937 -1.561 -5.635 1.00 1.00 C ATOM 364 CG LYS A 25 7.910 -2.215 -7.009 1.00 1.00 C ATOM 365 CD LYS A 25 9.108 -1.805 -7.848 1.00 1.00 C ATOM 366 CE LYS A 25 9.171 -2.587 -9.150 1.00 1.00 C ATOM 367 NZ LYS A 25 9.138 -4.057 -8.917 1.00 1.00 N ATOM 0 H LYS A 25 5.517 -1.973 -6.245 1.00 1.00 H new ATOM 0 HA LYS A 25 6.863 -0.168 -4.398 1.00 1.00 H new ATOM 0 HB2 LYS A 25 8.896 -1.062 -5.498 1.00 1.00 H new ATOM 0 HB3 LYS A 25 7.868 -2.336 -4.871 1.00 1.00 H new ATOM 0 HG2 LYS A 25 7.898 -3.299 -6.896 1.00 1.00 H new ATOM 0 HG3 LYS A 25 6.991 -1.938 -7.526 1.00 1.00 H new ATOM 0 HD2 LYS A 25 9.053 -0.738 -8.065 1.00 1.00 H new ATOM 0 HD3 LYS A 25 10.024 -1.968 -7.280 1.00 1.00 H new ATOM 0 HE2 LYS A 25 8.333 -2.301 -9.786 1.00 1.00 H new ATOM 0 HE3 LYS A 25 10.083 -2.325 -9.687 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 9.514 -4.549 -9.752 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 9.719 -4.290 -8.087 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 8.157 -4.360 -8.749 1.00 1.00 H new ATOM 381 N ARG A 26 7.719 1.636 -5.939 1.00 1.00 N ATOM 382 CA ARG A 26 7.961 2.816 -6.751 1.00 1.00 C ATOM 383 C ARG A 26 9.433 2.918 -7.124 1.00 1.00 C ATOM 384 O ARG A 26 10.311 2.821 -6.267 1.00 1.00 O ATOM 385 CB ARG A 26 7.518 4.077 -6.008 1.00 1.00 C ATOM 386 CG ARG A 26 6.062 4.441 -6.241 1.00 1.00 C ATOM 387 CD ARG A 26 5.850 5.031 -7.627 1.00 1.00 C ATOM 388 NE ARG A 26 4.449 4.962 -8.043 1.00 1.00 N ATOM 389 CZ ARG A 26 3.877 3.868 -8.541 1.00 1.00 C ATOM 390 NH1 ARG A 26 4.576 2.750 -8.685 1.00 1.00 N ATOM 391 NH2 ARG A 26 2.598 3.892 -8.892 1.00 1.00 N ATOM 0 H ARG A 26 8.163 1.659 -5.021 1.00 1.00 H new ATOM 0 HA ARG A 26 7.376 2.725 -7.666 1.00 1.00 H new ATOM 0 HB2 ARG A 26 7.682 3.935 -4.940 1.00 1.00 H new ATOM 0 HB3 ARG A 26 8.147 4.911 -6.319 1.00 1.00 H new ATOM 0 HG2 ARG A 26 5.441 3.553 -6.123 1.00 1.00 H new ATOM 0 HG3 ARG A 26 5.740 5.158 -5.486 1.00 1.00 H new ATOM 0 HD2 ARG A 26 6.179 6.070 -7.633 1.00 1.00 H new ATOM 0 HD3 ARG A 26 6.469 4.496 -8.347 1.00 1.00 H new ATOM 0 HE ARG A 26 3.877 5.801 -7.946 1.00 1.00 H new ATOM 0 HH11 ARG A 26 5.559 2.724 -8.413 1.00 1.00 H new ATOM 0 HH12 ARG A 26 4.131 1.916 -9.067 1.00 1.00 H new ATOM 0 HH21 ARG A 26 2.054 4.748 -8.780 1.00 1.00 H new ATOM 0 HH22 ARG A 26 2.158 3.055 -9.274 1.00 1.00 H new ATOM 405 N ARG A 27 9.694 3.105 -8.412 1.00 1.00 N ATOM 406 CA ARG A 27 11.059 3.216 -8.916 1.00 1.00 C ATOM 407 C ARG A 27 11.906 4.138 -8.038 1.00 1.00 C ATOM 408 O ARG A 27 13.116 3.953 -7.915 1.00 1.00 O ATOM 409 CB ARG A 27 11.047 3.738 -10.357 1.00 1.00 C ATOM 410 CG ARG A 27 11.114 2.636 -11.402 1.00 1.00 C ATOM 411 CD ARG A 27 12.338 1.755 -11.207 1.00 1.00 C ATOM 412 NE ARG A 27 12.899 1.307 -12.478 1.00 1.00 N ATOM 413 CZ ARG A 27 13.678 2.064 -13.253 1.00 1.00 C ATOM 414 NH1 ARG A 27 13.990 3.299 -12.886 1.00 1.00 N ATOM 415 NH2 ARG A 27 14.147 1.576 -14.394 1.00 1.00 N ATOM 0 H ARG A 27 8.974 3.183 -9.131 1.00 1.00 H new ATOM 0 HA ARG A 27 11.505 2.222 -8.892 1.00 1.00 H new ATOM 0 HB2 ARG A 27 10.141 4.323 -10.515 1.00 1.00 H new ATOM 0 HB3 ARG A 27 11.891 4.413 -10.498 1.00 1.00 H new ATOM 0 HG2 ARG A 27 10.213 2.026 -11.346 1.00 1.00 H new ATOM 0 HG3 ARG A 27 11.138 3.079 -12.398 1.00 1.00 H new ATOM 0 HD2 ARG A 27 13.096 2.306 -10.651 1.00 1.00 H new ATOM 0 HD3 ARG A 27 12.068 0.888 -10.604 1.00 1.00 H new ATOM 0 HE ARG A 27 12.683 0.361 -12.792 1.00 1.00 H new ATOM 0 HH11 ARG A 27 13.634 3.675 -12.007 1.00 1.00 H new ATOM 0 HH12 ARG A 27 14.586 3.873 -13.482 1.00 1.00 H new ATOM 0 HH21 ARG A 27 13.912 0.625 -14.677 1.00 1.00 H new ATOM 0 HH22 ARG A 27 14.743 2.152 -14.989 1.00 1.00 H new ATOM 429 N ARG A 28 11.257 5.123 -7.426 1.00 1.00 N ATOM 430 CA ARG A 28 11.948 6.066 -6.559 1.00 1.00 C ATOM 431 C ARG A 28 11.836 5.635 -5.097 1.00 1.00 C ATOM 432 O ARG A 28 12.749 5.015 -4.551 1.00 1.00 O ATOM 433 CB ARG A 28 11.373 7.473 -6.746 1.00 1.00 C ATOM 434 CG ARG A 28 11.930 8.494 -5.768 1.00 1.00 C ATOM 435 CD ARG A 28 10.837 9.120 -4.916 1.00 1.00 C ATOM 436 NE ARG A 28 10.719 10.558 -5.142 1.00 1.00 N ATOM 437 CZ ARG A 28 10.083 11.096 -6.178 1.00 1.00 C ATOM 438 NH1 ARG A 28 9.510 10.321 -7.089 1.00 1.00 N ATOM 439 NH2 ARG A 28 10.020 12.415 -6.305 1.00 1.00 N ATOM 0 H ARG A 28 10.254 5.288 -7.515 1.00 1.00 H new ATOM 0 HA ARG A 28 13.003 6.079 -6.832 1.00 1.00 H new ATOM 0 HB2 ARG A 28 11.578 7.808 -7.763 1.00 1.00 H new ATOM 0 HB3 ARG A 28 10.289 7.431 -6.636 1.00 1.00 H new ATOM 0 HG2 ARG A 28 12.664 8.014 -5.121 1.00 1.00 H new ATOM 0 HG3 ARG A 28 12.453 9.276 -6.318 1.00 1.00 H new ATOM 0 HD2 ARG A 28 9.884 8.639 -5.139 1.00 1.00 H new ATOM 0 HD3 ARG A 28 11.049 8.935 -3.863 1.00 1.00 H new ATOM 0 HE ARG A 28 11.150 11.187 -4.465 1.00 1.00 H new ATOM 0 HH11 ARG A 28 9.556 9.306 -6.997 1.00 1.00 H new ATOM 0 HH12 ARG A 28 9.023 10.740 -7.882 1.00 1.00 H new ATOM 0 HH21 ARG A 28 10.459 13.016 -5.608 1.00 1.00 H new ATOM 0 HH22 ARG A 28 9.532 12.828 -7.100 1.00 1.00 H new ATOM 453 N SER A 29 10.712 5.966 -4.467 1.00 1.00 N ATOM 454 CA SER A 29 10.484 5.612 -3.069 1.00 1.00 C ATOM 455 C SER A 29 10.277 4.110 -2.914 1.00 1.00 C ATOM 456 O SER A 29 10.352 3.358 -3.885 1.00 1.00 O ATOM 457 CB SER A 29 9.269 6.364 -2.523 1.00 1.00 C ATOM 458 OG SER A 29 8.061 5.795 -2.996 1.00 1.00 O ATOM 0 H SER A 29 9.945 6.479 -4.902 1.00 1.00 H new ATOM 0 HA SER A 29 11.368 5.899 -2.499 1.00 1.00 H new ATOM 0 HB2 SER A 29 9.283 6.341 -1.433 1.00 1.00 H new ATOM 0 HB3 SER A 29 9.322 7.411 -2.820 1.00 1.00 H new ATOM 0 HG SER A 29 7.300 6.293 -2.631 1.00 1.00 H new ATOM 464 N PHE A 30 10.013 3.679 -1.685 1.00 1.00 N ATOM 465 CA PHE A 30 9.792 2.269 -1.397 1.00 1.00 C ATOM 466 C PHE A 30 8.458 1.800 -1.985 1.00 1.00 C ATOM 467 O PHE A 30 7.976 2.362 -2.969 1.00 1.00 O ATOM 468 CB PHE A 30 9.822 2.050 0.117 1.00 1.00 C ATOM 469 CG PHE A 30 10.431 0.745 0.525 1.00 1.00 C ATOM 470 CD1 PHE A 30 11.587 0.275 -0.072 1.00 1.00 C ATOM 471 CD2 PHE A 30 9.839 -0.012 1.516 1.00 1.00 C ATOM 472 CE1 PHE A 30 12.143 -0.931 0.308 1.00 1.00 C ATOM 473 CE2 PHE A 30 10.389 -1.222 1.906 1.00 1.00 C ATOM 474 CZ PHE A 30 11.541 -1.679 1.299 1.00 1.00 C ATOM 0 H PHE A 30 9.947 4.290 -0.871 1.00 1.00 H new ATOM 0 HA PHE A 30 10.585 1.681 -1.859 1.00 1.00 H new ATOM 0 HB2 PHE A 30 10.381 2.862 0.582 1.00 1.00 H new ATOM 0 HB3 PHE A 30 8.804 2.102 0.503 1.00 1.00 H new ATOM 0 HD1 PHE A 30 12.062 0.859 -0.846 1.00 1.00 H new ATOM 0 HD2 PHE A 30 8.937 0.343 1.992 1.00 1.00 H new ATOM 0 HE1 PHE A 30 13.045 -1.287 -0.168 1.00 1.00 H new ATOM 0 HE2 PHE A 30 9.918 -1.806 2.683 1.00 1.00 H new ATOM 0 HZ PHE A 30 11.972 -2.623 1.600 1.00 1.00 H new ATOM 484 N GLU A 31 7.870 0.766 -1.385 1.00 1.00 N ATOM 485 CA GLU A 31 6.597 0.229 -1.854 1.00 1.00 C ATOM 486 C GLU A 31 5.498 0.467 -0.824 1.00 1.00 C ATOM 487 O GLU A 31 5.707 0.287 0.369 1.00 1.00 O ATOM 488 CB GLU A 31 6.725 -1.259 -2.143 1.00 1.00 C ATOM 489 CG GLU A 31 7.242 -2.064 -0.963 1.00 1.00 C ATOM 490 CD GLU A 31 7.438 -3.530 -1.301 1.00 1.00 C ATOM 491 OE1 GLU A 31 6.436 -4.210 -1.606 1.00 1.00 O ATOM 492 OE2 GLU A 31 8.596 -3.999 -1.259 1.00 1.00 O ATOM 0 H GLU A 31 8.256 0.284 -0.573 1.00 1.00 H new ATOM 0 HA GLU A 31 6.328 0.747 -2.775 1.00 1.00 H new ATOM 0 HB2 GLU A 31 5.751 -1.648 -2.439 1.00 1.00 H new ATOM 0 HB3 GLU A 31 7.396 -1.400 -2.990 1.00 1.00 H new ATOM 0 HG2 GLU A 31 8.189 -1.642 -0.627 1.00 1.00 H new ATOM 0 HG3 GLU A 31 6.541 -1.976 -0.133 1.00 1.00 H new ATOM 499 N VAL A 32 4.325 0.882 -1.298 1.00 1.00 N ATOM 500 CA VAL A 32 3.199 1.150 -0.416 1.00 1.00 C ATOM 501 C VAL A 32 1.958 0.372 -0.846 1.00 1.00 C ATOM 502 O VAL A 32 1.884 -0.120 -1.969 1.00 1.00 O ATOM 503 CB VAL A 32 2.865 2.652 -0.391 1.00 1.00 C ATOM 504 CG1 VAL A 32 3.921 3.420 0.387 1.00 1.00 C ATOM 505 CG2 VAL A 32 2.740 3.192 -1.808 1.00 1.00 C ATOM 0 H VAL A 32 4.133 1.039 -2.287 1.00 1.00 H new ATOM 0 HA VAL A 32 3.493 0.827 0.583 1.00 1.00 H new ATOM 0 HB VAL A 32 1.907 2.786 0.112 1.00 1.00 H new ATOM 0 HG11 VAL A 32 3.668 4.480 0.394 1.00 1.00 H new ATOM 0 HG12 VAL A 32 3.960 3.049 1.411 1.00 1.00 H new ATOM 0 HG13 VAL A 32 4.893 3.282 -0.086 1.00 1.00 H new ATOM 0 HG21 VAL A 32 2.504 4.255 -1.773 1.00 1.00 H new ATOM 0 HG22 VAL A 32 3.682 3.047 -2.337 1.00 1.00 H new ATOM 0 HG23 VAL A 32 1.945 2.661 -2.331 1.00 1.00 H new ATOM 515 N CYS A 33 0.985 0.278 0.054 1.00 1.00 N ATOM 516 CA CYS A 33 -0.252 -0.428 -0.230 1.00 1.00 C ATOM 517 C CYS A 33 -1.079 0.327 -1.261 1.00 1.00 C ATOM 518 O CYS A 33 -0.877 1.518 -1.480 1.00 1.00 O ATOM 519 CB CYS A 33 -1.059 -0.615 1.048 1.00 1.00 C ATOM 520 SG CYS A 33 -0.521 -2.019 2.082 1.00 1.00 S ATOM 0 H CYS A 33 1.033 0.684 0.988 1.00 1.00 H new ATOM 0 HA CYS A 33 0.000 -1.407 -0.637 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -0.998 0.299 1.638 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -2.107 -0.755 0.784 1.00 1.00 H new ATOM 525 N VAL A 34 -2.016 -0.370 -1.890 1.00 1.00 N ATOM 526 CA VAL A 34 -2.883 0.234 -2.893 1.00 1.00 C ATOM 527 C VAL A 34 -4.014 -0.716 -3.280 1.00 1.00 C ATOM 528 O VAL A 34 -3.794 -1.915 -3.443 1.00 1.00 O ATOM 529 CB VAL A 34 -2.090 0.631 -4.157 1.00 1.00 C ATOM 530 CG1 VAL A 34 -1.434 -0.587 -4.788 1.00 1.00 C ATOM 531 CG2 VAL A 34 -2.994 1.337 -5.157 1.00 1.00 C ATOM 0 H VAL A 34 -2.196 -1.360 -1.722 1.00 1.00 H new ATOM 0 HA VAL A 34 -3.308 1.135 -2.450 1.00 1.00 H new ATOM 0 HB VAL A 34 -1.302 1.324 -3.862 1.00 1.00 H new ATOM 0 HG11 VAL A 34 -0.881 -0.283 -5.677 1.00 1.00 H new ATOM 0 HG12 VAL A 34 -0.749 -1.043 -4.073 1.00 1.00 H new ATOM 0 HG13 VAL A 34 -2.201 -1.310 -5.067 1.00 1.00 H new ATOM 0 HG21 VAL A 34 -2.417 1.609 -6.041 1.00 1.00 H new ATOM 0 HG22 VAL A 34 -3.807 0.671 -5.445 1.00 1.00 H new ATOM 0 HG23 VAL A 34 -3.406 2.238 -4.702 1.00 1.00 H new ATOM 541 N PRO A 35 -5.244 -0.194 -3.430 1.00 1.00 N ATOM 542 CA PRO A 35 -6.413 -0.998 -3.795 1.00 1.00 C ATOM 543 C PRO A 35 -6.190 -1.811 -5.065 1.00 1.00 C ATOM 544 O PRO A 35 -5.652 -1.307 -6.052 1.00 1.00 O ATOM 545 CB PRO A 35 -7.512 0.051 -4.010 1.00 1.00 C ATOM 546 CG PRO A 35 -6.784 1.337 -4.168 1.00 1.00 C ATOM 547 CD PRO A 35 -5.614 1.214 -3.258 1.00 1.00 C ATOM 0 HA PRO A 35 -6.654 -1.736 -3.030 1.00 1.00 H new ATOM 0 HB2 PRO A 35 -8.109 -0.177 -4.893 1.00 1.00 H new ATOM 0 HB3 PRO A 35 -8.197 0.086 -3.163 1.00 1.00 H new ATOM 0 HG2 PRO A 35 -6.470 1.492 -5.200 1.00 1.00 H new ATOM 0 HG3 PRO A 35 -7.412 2.185 -3.895 1.00 1.00 H new ATOM 0 HD2 PRO A 35 -4.804 1.887 -3.541 1.00 1.00 H new ATOM 0 HD3 PRO A 35 -5.874 1.445 -2.225 1.00 1.00 H new ATOM 555 N LYS A 36 -6.608 -3.071 -5.032 1.00 1.00 N ATOM 556 CA LYS A 36 -6.457 -3.965 -6.176 1.00 1.00 C ATOM 557 C LYS A 36 -6.935 -3.300 -7.469 1.00 1.00 C ATOM 558 O LYS A 36 -6.150 -2.658 -8.170 1.00 1.00 O ATOM 559 CB LYS A 36 -7.213 -5.279 -5.935 1.00 1.00 C ATOM 560 CG LYS A 36 -8.482 -5.128 -5.106 1.00 1.00 C ATOM 561 CD LYS A 36 -8.321 -5.735 -3.720 1.00 1.00 C ATOM 562 CE LYS A 36 -8.983 -4.877 -2.652 1.00 1.00 C ATOM 563 NZ LYS A 36 -10.310 -4.365 -3.094 1.00 1.00 N ATOM 0 H LYS A 36 -7.056 -3.499 -4.222 1.00 1.00 H new ATOM 0 HA LYS A 36 -5.396 -4.188 -6.288 1.00 1.00 H new ATOM 0 HB2 LYS A 36 -7.472 -5.718 -6.899 1.00 1.00 H new ATOM 0 HB3 LYS A 36 -6.547 -5.981 -5.434 1.00 1.00 H new ATOM 0 HG2 LYS A 36 -8.734 -4.071 -5.014 1.00 1.00 H new ATOM 0 HG3 LYS A 36 -9.313 -5.610 -5.621 1.00 1.00 H new ATOM 0 HD2 LYS A 36 -8.757 -6.734 -3.707 1.00 1.00 H new ATOM 0 HD3 LYS A 36 -7.261 -5.847 -3.492 1.00 1.00 H new ATOM 0 HE2 LYS A 36 -9.105 -5.462 -1.740 1.00 1.00 H new ATOM 0 HE3 LYS A 36 -8.333 -4.037 -2.407 1.00 1.00 H new ATOM 0 HZ1 LYS A 36 -10.935 -4.262 -2.269 1.00 1.00 H new ATOM 0 HZ2 LYS A 36 -10.189 -3.441 -3.555 1.00 1.00 H new ATOM 0 HZ3 LYS A 36 -10.734 -5.035 -3.767 1.00 1.00 H new ATOM 577 N THR A 37 -8.219 -3.451 -7.790 1.00 1.00 N ATOM 578 CA THR A 37 -8.780 -2.862 -8.998 1.00 1.00 C ATOM 579 C THR A 37 -8.860 -1.339 -8.877 1.00 1.00 C ATOM 580 O THR A 37 -9.163 -0.813 -7.806 1.00 1.00 O ATOM 581 CB THR A 37 -10.169 -3.438 -9.272 1.00 1.00 C ATOM 582 OG1 THR A 37 -10.267 -4.765 -8.785 1.00 1.00 O ATOM 583 CG2 THR A 37 -10.528 -3.459 -10.743 1.00 1.00 C ATOM 0 H THR A 37 -8.888 -3.977 -7.228 1.00 1.00 H new ATOM 0 HA THR A 37 -8.122 -3.107 -9.832 1.00 1.00 H new ATOM 0 HB THR A 37 -10.864 -2.776 -8.755 1.00 1.00 H new ATOM 0 HG1 THR A 37 -11.164 -5.115 -8.968 1.00 1.00 H new ATOM 0 HG21 THR A 37 -11.526 -3.879 -10.868 1.00 1.00 H new ATOM 0 HG22 THR A 37 -10.511 -2.443 -11.136 1.00 1.00 H new ATOM 0 HG23 THR A 37 -9.806 -4.070 -11.285 1.00 1.00 H new ATOM 591 N PRO A 38 -8.597 -0.606 -9.976 1.00 1.00 N ATOM 592 CA PRO A 38 -8.643 0.846 -9.991 1.00 1.00 C ATOM 593 C PRO A 38 -10.037 1.372 -10.316 1.00 1.00 C ATOM 594 O PRO A 38 -10.803 0.728 -11.032 1.00 1.00 O ATOM 595 CB PRO A 38 -7.652 1.223 -11.103 1.00 1.00 C ATOM 596 CG PRO A 38 -7.314 -0.051 -11.823 1.00 1.00 C ATOM 597 CD PRO A 38 -8.233 -1.119 -11.293 1.00 1.00 C ATOM 0 HA PRO A 38 -8.394 1.275 -9.020 1.00 1.00 H new ATOM 0 HB2 PRO A 38 -8.093 1.949 -11.786 1.00 1.00 H new ATOM 0 HB3 PRO A 38 -6.756 1.682 -10.685 1.00 1.00 H new ATOM 0 HG2 PRO A 38 -7.444 0.069 -12.899 1.00 1.00 H new ATOM 0 HG3 PRO A 38 -6.272 -0.323 -11.656 1.00 1.00 H new ATOM 0 HD2 PRO A 38 -9.107 -1.254 -11.930 1.00 1.00 H new ATOM 0 HD3 PRO A 38 -7.734 -2.086 -11.227 1.00 1.00 H new ATOM 605 N LYS A 39 -10.362 2.547 -9.785 1.00 1.00 N ATOM 606 CA LYS A 39 -11.665 3.157 -10.021 1.00 1.00 C ATOM 607 C LYS A 39 -11.854 3.485 -11.499 1.00 1.00 C ATOM 608 O LYS A 39 -11.636 4.612 -11.927 1.00 1.00 O ATOM 609 CB LYS A 39 -11.819 4.423 -9.184 1.00 1.00 C ATOM 610 CG LYS A 39 -10.722 5.445 -9.426 1.00 1.00 C ATOM 611 CD LYS A 39 -11.297 6.828 -9.698 1.00 1.00 C ATOM 612 CE LYS A 39 -10.506 7.915 -8.984 1.00 1.00 C ATOM 613 NZ LYS A 39 -11.395 8.853 -8.245 1.00 1.00 N ATOM 0 H LYS A 39 -9.741 3.095 -9.189 1.00 1.00 H new ATOM 0 HA LYS A 39 -12.431 2.440 -9.725 1.00 1.00 H new ATOM 0 HB2 LYS A 39 -12.784 4.879 -9.403 1.00 1.00 H new ATOM 0 HB3 LYS A 39 -11.827 4.153 -8.128 1.00 1.00 H new ATOM 0 HG2 LYS A 39 -10.065 5.488 -8.557 1.00 1.00 H new ATOM 0 HG3 LYS A 39 -10.111 5.131 -10.272 1.00 1.00 H new ATOM 0 HD2 LYS A 39 -11.293 7.020 -10.771 1.00 1.00 H new ATOM 0 HD3 LYS A 39 -12.337 6.861 -9.372 1.00 1.00 H new ATOM 0 HE2 LYS A 39 -9.804 7.456 -8.288 1.00 1.00 H new ATOM 0 HE3 LYS A 39 -9.915 8.472 -9.712 1.00 1.00 H new ATOM 0 HZ1 LYS A 39 -10.818 9.578 -7.772 1.00 1.00 H new ATOM 0 HZ2 LYS A 39 -12.048 9.311 -8.912 1.00 1.00 H new ATOM 0 HZ3 LYS A 39 -11.940 8.326 -7.533 1.00 1.00 H new ATOM 627 N THR A 40 -12.257 2.483 -12.273 1.00 1.00 N ATOM 628 CA THR A 40 -12.475 2.663 -13.706 1.00 1.00 C ATOM 629 C THR A 40 -13.873 3.199 -13.978 1.00 1.00 C ATOM 630 O THR A 40 -14.037 4.437 -14.010 1.00 1.00 O ATOM 631 CB THR A 40 -12.268 1.338 -14.441 1.00 1.00 C ATOM 632 OG1 THR A 40 -11.332 0.524 -13.760 1.00 1.00 O ATOM 633 CG2 THR A 40 -11.775 1.514 -15.862 1.00 1.00 C ATOM 634 OXT THR A 40 -14.796 2.377 -14.161 1.00 1.00 O ATOM 0 H THR A 40 -12.439 1.539 -11.934 1.00 1.00 H new ATOM 0 HA THR A 40 -11.751 3.391 -14.073 1.00 1.00 H new ATOM 0 HB THR A 40 -13.251 0.868 -14.468 1.00 1.00 H new ATOM 0 HG1 THR A 40 -11.216 -0.319 -14.247 1.00 1.00 H new ATOM 0 HG21 THR A 40 -11.649 0.536 -16.327 1.00 1.00 H new ATOM 0 HG22 THR A 40 -12.502 2.095 -16.430 1.00 1.00 H new ATOM 0 HG23 THR A 40 -10.819 2.038 -15.853 1.00 1.00 H new TER 642 THR A 40