USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 485 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 1 MET CE :methyl -146:sc= -0.653 (180deg=0) USER MOD Set 1.2: A 66 ASN : amide:sc= -7.73! C(o=-8.4!,f=-21!) USER MOD Single : A 1 MET N :NH3+ 170:sc= 0 (180deg=-0.121) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 147:sc= -0.578 (180deg=-1.06) USER MOD Single : A 7 ASN : amide:sc= -0.0557 X(o=-0.056,f=-0.4) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc=-0.00918 USER MOD Single : A 24 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.499) USER MOD Single : A 25 TYR OH : rot -113:sc= -2.25! USER MOD Single : A 28 LYS NZ :NH3+ -117:sc= 0.188 (180deg=-0.033) USER MOD Single : A 30 SER OG : rot -62:sc= 0.963 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot -65:sc= 1.1 USER MOD Single : A 53 TYR OH : rot 180:sc= -0.168 USER MOD Single : A 56 TYR OH : rot 180:sc= -0.771 USER MOD Single : A 61 THR OG1 : rot -59:sc= 0.155 USER MOD Single : A 62 THR OG1 : rot -113:sc= 0.131 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.857 11.057 -0.884 1.00 0.00 N ATOM 2 CA MET A 1 12.449 10.856 -0.438 1.00 0.00 C ATOM 3 C MET A 1 11.622 10.225 -1.562 1.00 0.00 C ATOM 4 O MET A 1 11.111 10.907 -2.427 1.00 0.00 O ATOM 5 CB MET A 1 11.933 12.257 -0.113 1.00 0.00 C ATOM 6 CG MET A 1 12.233 12.587 1.350 1.00 0.00 C ATOM 7 SD MET A 1 10.824 13.465 2.072 1.00 0.00 S ATOM 8 CE MET A 1 10.228 12.114 3.119 1.00 0.00 C ATOM 0 H1 MET A 1 14.364 11.635 -0.183 1.00 0.00 H new ATOM 0 H2 MET A 1 14.327 10.134 -0.977 1.00 0.00 H new ATOM 0 H3 MET A 1 13.864 11.543 -1.804 1.00 0.00 H new ATOM 0 HA MET A 1 12.379 10.187 0.420 1.00 0.00 H new ATOM 0 HB2 MET A 1 12.406 12.990 -0.766 1.00 0.00 H new ATOM 0 HB3 MET A 1 10.860 12.312 -0.296 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.429 11.671 1.908 1.00 0.00 H new ATOM 0 HG3 MET A 1 13.131 13.200 1.419 1.00 0.00 H new ATOM 0 HE1 MET A 1 9.140 12.154 3.181 1.00 0.00 H new ATOM 0 HE2 MET A 1 10.532 11.159 2.689 1.00 0.00 H new ATOM 0 HE3 MET A 1 10.652 12.214 4.118 1.00 0.00 H new ATOM 20 N LYS A 2 11.490 8.927 -1.554 1.00 0.00 N ATOM 21 CA LYS A 2 10.697 8.250 -2.622 1.00 0.00 C ATOM 22 C LYS A 2 9.797 7.176 -2.006 1.00 0.00 C ATOM 23 O LYS A 2 9.763 6.996 -0.804 1.00 0.00 O ATOM 24 CB LYS A 2 11.738 7.609 -3.541 1.00 0.00 C ATOM 25 CG LYS A 2 12.398 8.688 -4.401 1.00 0.00 C ATOM 26 CD LYS A 2 13.812 8.243 -4.782 1.00 0.00 C ATOM 27 CE LYS A 2 14.818 8.833 -3.792 1.00 0.00 C ATOM 28 NZ LYS A 2 15.943 7.857 -3.758 1.00 0.00 N ATOM 0 H LYS A 2 11.896 8.305 -0.855 1.00 0.00 H new ATOM 0 HA LYS A 2 10.049 8.943 -3.159 1.00 0.00 H new ATOM 0 HB2 LYS A 2 12.492 7.091 -2.948 1.00 0.00 H new ATOM 0 HB3 LYS A 2 11.265 6.862 -4.178 1.00 0.00 H new ATOM 0 HG2 LYS A 2 11.806 8.864 -5.299 1.00 0.00 H new ATOM 0 HG3 LYS A 2 12.437 9.630 -3.855 1.00 0.00 H new ATOM 0 HD2 LYS A 2 13.876 7.155 -4.776 1.00 0.00 H new ATOM 0 HD3 LYS A 2 14.047 8.571 -5.795 1.00 0.00 H new ATOM 0 HE2 LYS A 2 15.159 9.817 -4.115 1.00 0.00 H new ATOM 0 HE3 LYS A 2 14.373 8.958 -2.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 16.674 8.193 -3.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 15.590 6.931 -3.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 16.351 7.764 -4.710 1.00 0.00 H new ATOM 42 N CYS A 3 9.070 6.458 -2.818 1.00 0.00 N ATOM 43 CA CYS A 3 8.179 5.394 -2.271 1.00 0.00 C ATOM 44 C CYS A 3 8.356 4.099 -3.062 1.00 0.00 C ATOM 45 O CYS A 3 8.046 4.028 -4.235 1.00 0.00 O ATOM 46 CB CYS A 3 6.759 5.931 -2.439 1.00 0.00 C ATOM 47 SG CYS A 3 5.628 4.993 -1.380 1.00 0.00 S ATOM 0 H CYS A 3 9.054 6.561 -3.833 1.00 0.00 H new ATOM 0 HA CYS A 3 8.406 5.166 -1.229 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.726 6.989 -2.178 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.449 5.850 -3.481 1.00 0.00 H new ATOM 52 N LYS A 4 8.851 3.073 -2.430 1.00 0.00 N ATOM 53 CA LYS A 4 9.046 1.778 -3.143 1.00 0.00 C ATOM 54 C LYS A 4 7.718 1.022 -3.234 1.00 0.00 C ATOM 55 O LYS A 4 7.037 0.824 -2.249 1.00 0.00 O ATOM 56 CB LYS A 4 10.050 1.002 -2.288 1.00 0.00 C ATOM 57 CG LYS A 4 10.128 -0.445 -2.777 1.00 0.00 C ATOM 58 CD LYS A 4 9.911 -1.396 -1.598 1.00 0.00 C ATOM 59 CE LYS A 4 10.833 -2.609 -1.744 1.00 0.00 C ATOM 60 NZ LYS A 4 10.284 -3.370 -2.899 1.00 0.00 N ATOM 0 H LYS A 4 9.130 3.074 -1.449 1.00 0.00 H new ATOM 0 HA LYS A 4 9.403 1.916 -4.163 1.00 0.00 H new ATOM 0 HB2 LYS A 4 11.032 1.470 -2.347 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.748 1.027 -1.241 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.374 -0.622 -3.544 1.00 0.00 H new ATOM 0 HG3 LYS A 4 11.099 -0.633 -3.235 1.00 0.00 H new ATOM 0 HD2 LYS A 4 10.116 -0.881 -0.659 1.00 0.00 H new ATOM 0 HD3 LYS A 4 8.870 -1.719 -1.564 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.863 -2.303 -1.926 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.836 -3.214 -0.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 11.062 -3.832 -3.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.619 -4.092 -2.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.787 -2.719 -3.539 1.00 0.00 H new ATOM 74 N ILE A 5 7.344 0.602 -4.413 1.00 0.00 N ATOM 75 CA ILE A 5 6.057 -0.137 -4.565 1.00 0.00 C ATOM 76 C ILE A 5 6.323 -1.596 -4.949 1.00 0.00 C ATOM 77 O ILE A 5 7.057 -1.882 -5.873 1.00 0.00 O ATOM 78 CB ILE A 5 5.318 0.588 -5.690 1.00 0.00 C ATOM 79 CG1 ILE A 5 4.942 1.996 -5.226 1.00 0.00 C ATOM 80 CG2 ILE A 5 4.049 -0.187 -6.049 1.00 0.00 C ATOM 81 CD1 ILE A 5 5.181 2.991 -6.365 1.00 0.00 C ATOM 0 H ILE A 5 7.872 0.738 -5.275 1.00 0.00 H new ATOM 0 HA ILE A 5 5.479 -0.155 -3.641 1.00 0.00 H new ATOM 0 HB ILE A 5 5.963 0.654 -6.566 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.896 2.022 -4.920 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.536 2.274 -4.355 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.522 0.330 -6.851 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.317 -1.191 -6.378 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.403 -0.253 -5.174 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.913 3.994 -6.034 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.233 2.972 -6.650 1.00 0.00 H new ATOM 0 HD13 ILE A 5 4.568 2.716 -7.223 1.00 0.00 H new ATOM 93 N CYS A 6 5.727 -2.519 -4.245 1.00 0.00 N ATOM 94 CA CYS A 6 5.941 -3.960 -4.568 1.00 0.00 C ATOM 95 C CYS A 6 4.858 -4.815 -3.906 1.00 0.00 C ATOM 96 O CYS A 6 4.807 -4.944 -2.698 1.00 0.00 O ATOM 97 CB CYS A 6 7.318 -4.295 -3.990 1.00 0.00 C ATOM 98 SG CYS A 6 8.033 -5.683 -4.905 1.00 0.00 S ATOM 0 H CYS A 6 5.101 -2.339 -3.460 1.00 0.00 H new ATOM 0 HA CYS A 6 5.890 -4.156 -5.639 1.00 0.00 H new ATOM 0 HB2 CYS A 6 7.973 -3.426 -4.055 1.00 0.00 H new ATOM 0 HB3 CYS A 6 7.229 -4.549 -2.934 1.00 0.00 H new ATOM 103 N ASN A 7 3.989 -5.400 -4.685 1.00 0.00 N ATOM 104 CA ASN A 7 2.910 -6.243 -4.098 1.00 0.00 C ATOM 105 C ASN A 7 3.483 -7.151 -3.006 1.00 0.00 C ATOM 106 O ASN A 7 4.641 -7.515 -3.032 1.00 0.00 O ATOM 107 CB ASN A 7 2.378 -7.077 -5.263 1.00 0.00 C ATOM 108 CG ASN A 7 0.980 -6.588 -5.645 1.00 0.00 C ATOM 109 OD1 ASN A 7 0.019 -7.326 -5.555 1.00 0.00 O ATOM 110 ND2 ASN A 7 0.824 -5.363 -6.070 1.00 0.00 N ATOM 0 H ASN A 7 3.980 -5.330 -5.703 1.00 0.00 H new ATOM 0 HA ASN A 7 2.126 -5.644 -3.635 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.049 -6.996 -6.118 1.00 0.00 H new ATOM 0 HB3 ASN A 7 2.343 -8.130 -4.984 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -0.104 -5.026 -6.326 1.00 0.00 H new ATOM 0 HD22 ASN A 7 1.630 -4.743 -6.146 1.00 0.00 H new ATOM 117 N PHE A 8 2.679 -7.520 -2.047 1.00 0.00 N ATOM 118 CA PHE A 8 3.176 -8.404 -0.954 1.00 0.00 C ATOM 119 C PHE A 8 2.924 -9.872 -1.306 1.00 0.00 C ATOM 120 O PHE A 8 2.022 -10.196 -2.053 1.00 0.00 O ATOM 121 CB PHE A 8 2.366 -8.004 0.280 1.00 0.00 C ATOM 122 CG PHE A 8 3.280 -7.367 1.298 1.00 0.00 C ATOM 123 CD1 PHE A 8 3.672 -6.030 1.150 1.00 0.00 C ATOM 124 CD2 PHE A 8 3.738 -8.113 2.391 1.00 0.00 C ATOM 125 CE1 PHE A 8 4.520 -5.441 2.095 1.00 0.00 C ATOM 126 CE2 PHE A 8 4.588 -7.522 3.335 1.00 0.00 C ATOM 127 CZ PHE A 8 4.978 -6.186 3.188 1.00 0.00 C ATOM 0 H PHE A 8 1.699 -7.248 -1.973 1.00 0.00 H new ATOM 0 HA PHE A 8 4.248 -8.295 -0.791 1.00 0.00 H new ATOM 0 HB2 PHE A 8 1.576 -7.308 -0.001 1.00 0.00 H new ATOM 0 HB3 PHE A 8 1.881 -8.881 0.709 1.00 0.00 H new ATOM 0 HD1 PHE A 8 3.320 -5.454 0.307 1.00 0.00 H new ATOM 0 HD2 PHE A 8 3.436 -9.144 2.506 1.00 0.00 H new ATOM 0 HE1 PHE A 8 4.821 -4.410 1.981 1.00 0.00 H new ATOM 0 HE2 PHE A 8 4.943 -8.098 4.177 1.00 0.00 H new ATOM 0 HZ PHE A 8 5.632 -5.730 3.917 1.00 0.00 H new ATOM 137 N ASP A 9 3.716 -10.763 -0.774 1.00 0.00 N ATOM 138 CA ASP A 9 3.522 -12.210 -1.078 1.00 0.00 C ATOM 139 C ASP A 9 3.818 -12.489 -2.554 1.00 0.00 C ATOM 140 O ASP A 9 3.585 -13.573 -3.050 1.00 0.00 O ATOM 141 CB ASP A 9 2.051 -12.487 -0.766 1.00 0.00 C ATOM 142 CG ASP A 9 1.922 -13.841 -0.066 1.00 0.00 C ATOM 143 OD1 ASP A 9 2.909 -14.294 0.490 1.00 0.00 O ATOM 144 OD2 ASP A 9 0.839 -14.401 -0.097 1.00 0.00 O ATOM 0 H ASP A 9 4.489 -10.552 -0.142 1.00 0.00 H new ATOM 0 HA ASP A 9 4.190 -12.845 -0.496 1.00 0.00 H new ATOM 0 HB2 ASP A 9 1.649 -11.698 -0.131 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.467 -12.485 -1.686 1.00 0.00 H new ATOM 149 N THR A 10 4.330 -11.518 -3.260 1.00 0.00 N ATOM 150 CA THR A 10 4.640 -11.731 -4.704 1.00 0.00 C ATOM 151 C THR A 10 5.297 -10.482 -5.296 1.00 0.00 C ATOM 152 O THR A 10 4.917 -10.009 -6.348 1.00 0.00 O ATOM 153 CB THR A 10 3.285 -11.988 -5.365 1.00 0.00 C ATOM 154 OG1 THR A 10 3.487 -12.408 -6.707 1.00 0.00 O ATOM 155 CG2 THR A 10 2.455 -10.702 -5.349 1.00 0.00 C ATOM 0 H THR A 10 4.547 -10.588 -2.901 1.00 0.00 H new ATOM 0 HA THR A 10 5.334 -12.557 -4.859 1.00 0.00 H new ATOM 0 HB THR A 10 2.754 -12.766 -4.817 1.00 0.00 H new ATOM 0 HG1 THR A 10 2.620 -12.575 -7.132 1.00 0.00 H new ATOM 0 HG21 THR A 10 1.490 -10.886 -5.820 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.301 -10.381 -4.319 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.983 -9.921 -5.897 1.00 0.00 H new ATOM 163 N CYS A 11 6.284 -9.947 -4.632 1.00 0.00 N ATOM 164 CA CYS A 11 6.966 -8.731 -5.160 1.00 0.00 C ATOM 165 C CYS A 11 7.225 -8.883 -6.662 1.00 0.00 C ATOM 166 O CYS A 11 8.192 -9.493 -7.075 1.00 0.00 O ATOM 167 CB CYS A 11 8.286 -8.653 -4.394 1.00 0.00 C ATOM 168 SG CYS A 11 8.369 -7.086 -3.492 1.00 0.00 S ATOM 0 H CYS A 11 6.648 -10.299 -3.747 1.00 0.00 H new ATOM 0 HA CYS A 11 6.366 -7.830 -5.030 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.366 -9.489 -3.699 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.125 -8.732 -5.085 1.00 0.00 H new ATOM 173 N ARG A 12 6.371 -8.335 -7.482 1.00 0.00 N ATOM 174 CA ARG A 12 6.571 -8.451 -8.954 1.00 0.00 C ATOM 175 C ARG A 12 6.865 -7.076 -9.558 1.00 0.00 C ATOM 176 O ARG A 12 7.365 -6.964 -10.660 1.00 0.00 O ATOM 177 CB ARG A 12 5.251 -9.003 -9.492 1.00 0.00 C ATOM 178 CG ARG A 12 5.073 -10.449 -9.023 1.00 0.00 C ATOM 179 CD ARG A 12 4.885 -11.360 -10.237 1.00 0.00 C ATOM 180 NE ARG A 12 5.876 -12.457 -10.050 1.00 0.00 N ATOM 181 CZ ARG A 12 5.908 -13.456 -10.888 1.00 0.00 C ATOM 182 NH1 ARG A 12 4.817 -13.833 -11.497 1.00 0.00 N ATOM 183 NH2 ARG A 12 7.032 -14.079 -11.117 1.00 0.00 N ATOM 0 H ARG A 12 5.543 -7.812 -7.196 1.00 0.00 H new ATOM 0 HA ARG A 12 7.414 -9.095 -9.206 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.419 -8.391 -9.142 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.243 -8.959 -10.581 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.944 -10.766 -8.449 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.210 -10.524 -8.361 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.868 -11.750 -10.285 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.063 -10.821 -11.167 1.00 0.00 H new ATOM 0 HE ARG A 12 6.529 -12.427 -9.267 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.939 -13.346 -11.318 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.843 -14.614 -12.152 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.885 -13.785 -10.641 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.058 -14.860 -11.772 1.00 0.00 H new ATOM 197 N ALA A 13 6.558 -6.031 -8.843 1.00 0.00 N ATOM 198 CA ALA A 13 6.818 -4.662 -9.373 1.00 0.00 C ATOM 199 C ALA A 13 8.099 -4.089 -8.758 1.00 0.00 C ATOM 200 O ALA A 13 9.092 -3.898 -9.432 1.00 0.00 O ATOM 201 CB ALA A 13 5.603 -3.835 -8.953 1.00 0.00 C ATOM 0 H ALA A 13 6.138 -6.064 -7.914 1.00 0.00 H new ATOM 0 HA ALA A 13 6.958 -4.659 -10.454 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.720 -2.811 -9.308 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.701 -4.268 -9.385 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.521 -3.836 -7.866 1.00 0.00 H new ATOM 207 N GLY A 14 8.082 -3.810 -7.483 1.00 0.00 N ATOM 208 CA GLY A 14 9.297 -3.247 -6.827 1.00 0.00 C ATOM 209 C GLY A 14 9.683 -1.934 -7.511 1.00 0.00 C ATOM 210 O GLY A 14 10.846 -1.654 -7.727 1.00 0.00 O ATOM 0 H GLY A 14 7.280 -3.947 -6.868 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.105 -3.075 -5.768 1.00 0.00 H new ATOM 0 HA3 GLY A 14 10.120 -3.958 -6.890 1.00 0.00 H new ATOM 214 N GLU A 15 8.717 -1.128 -7.857 1.00 0.00 N ATOM 215 CA GLU A 15 9.028 0.165 -8.529 1.00 0.00 C ATOM 216 C GLU A 15 8.961 1.315 -7.521 1.00 0.00 C ATOM 217 O GLU A 15 7.933 1.570 -6.924 1.00 0.00 O ATOM 218 CB GLU A 15 7.948 0.327 -9.599 1.00 0.00 C ATOM 219 CG GLU A 15 8.574 0.163 -10.986 1.00 0.00 C ATOM 220 CD GLU A 15 7.522 0.453 -12.058 1.00 0.00 C ATOM 221 OE1 GLU A 15 6.350 0.464 -11.722 1.00 0.00 O ATOM 222 OE2 GLU A 15 7.907 0.659 -13.197 1.00 0.00 O ATOM 0 H GLU A 15 7.725 -1.309 -7.703 1.00 0.00 H new ATOM 0 HA GLU A 15 10.030 0.176 -8.957 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.163 -0.414 -9.453 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.480 1.308 -9.513 1.00 0.00 H new ATOM 0 HG2 GLU A 15 9.419 0.842 -11.098 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.960 -0.849 -11.105 1.00 0.00 H new ATOM 229 N LEU A 16 10.046 2.013 -7.328 1.00 0.00 N ATOM 230 CA LEU A 16 10.040 3.146 -6.360 1.00 0.00 C ATOM 231 C LEU A 16 9.887 4.476 -7.103 1.00 0.00 C ATOM 232 O LEU A 16 10.420 4.662 -8.179 1.00 0.00 O ATOM 233 CB LEU A 16 11.397 3.074 -5.657 1.00 0.00 C ATOM 234 CG LEU A 16 11.664 4.390 -4.926 1.00 0.00 C ATOM 235 CD1 LEU A 16 12.065 4.096 -3.480 1.00 0.00 C ATOM 236 CD2 LEU A 16 12.798 5.140 -5.628 1.00 0.00 C ATOM 0 H LEU A 16 10.936 1.848 -7.798 1.00 0.00 H new ATOM 0 HA LEU A 16 9.212 3.082 -5.653 1.00 0.00 H new ATOM 0 HB2 LEU A 16 11.409 2.244 -4.950 1.00 0.00 H new ATOM 0 HB3 LEU A 16 12.186 2.884 -6.385 1.00 0.00 H new ATOM 0 HG LEU A 16 10.762 5.002 -4.936 1.00 0.00 H new ATOM 0 HD11 LEU A 16 12.256 5.033 -2.958 1.00 0.00 H new ATOM 0 HD12 LEU A 16 11.258 3.560 -2.980 1.00 0.00 H new ATOM 0 HD13 LEU A 16 12.967 3.485 -3.470 1.00 0.00 H new ATOM 0 HD21 LEU A 16 12.990 6.079 -5.108 1.00 0.00 H new ATOM 0 HD22 LEU A 16 13.700 4.528 -5.617 1.00 0.00 H new ATOM 0 HD23 LEU A 16 12.513 5.348 -6.659 1.00 0.00 H new ATOM 248 N LYS A 17 9.162 5.401 -6.537 1.00 0.00 N ATOM 249 CA LYS A 17 8.973 6.716 -7.208 1.00 0.00 C ATOM 250 C LYS A 17 8.825 7.822 -6.159 1.00 0.00 C ATOM 251 O LYS A 17 9.517 7.839 -5.161 1.00 0.00 O ATOM 252 CB LYS A 17 7.685 6.564 -8.020 1.00 0.00 C ATOM 253 CG LYS A 17 7.763 7.437 -9.273 1.00 0.00 C ATOM 254 CD LYS A 17 7.335 6.620 -10.495 1.00 0.00 C ATOM 255 CE LYS A 17 8.232 6.971 -11.684 1.00 0.00 C ATOM 256 NZ LYS A 17 8.036 5.859 -12.655 1.00 0.00 N ATOM 0 H LYS A 17 8.692 5.302 -5.637 1.00 0.00 H new ATOM 0 HA LYS A 17 9.819 6.988 -7.839 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.541 5.520 -8.300 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.826 6.854 -7.415 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.118 8.309 -9.162 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.779 7.807 -9.408 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.404 5.555 -10.276 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.293 6.828 -10.738 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.952 7.930 -12.120 1.00 0.00 H new ATOM 0 HE3 LYS A 17 9.276 7.051 -11.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.620 6.028 -13.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.317 4.960 -12.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.034 5.811 -12.931 1.00 0.00 H new ATOM 270 N VAL A 18 7.930 8.747 -6.376 1.00 0.00 N ATOM 271 CA VAL A 18 7.743 9.847 -5.393 1.00 0.00 C ATOM 272 C VAL A 18 6.266 9.971 -5.011 1.00 0.00 C ATOM 273 O VAL A 18 5.398 9.435 -5.671 1.00 0.00 O ATOM 274 CB VAL A 18 8.216 11.102 -6.122 1.00 0.00 C ATOM 275 CG1 VAL A 18 9.744 11.106 -6.189 1.00 0.00 C ATOM 276 CG2 VAL A 18 7.643 11.114 -7.542 1.00 0.00 C ATOM 0 H VAL A 18 7.321 8.787 -7.193 1.00 0.00 H new ATOM 0 HA VAL A 18 8.294 9.677 -4.468 1.00 0.00 H new ATOM 0 HB VAL A 18 7.873 11.986 -5.584 1.00 0.00 H new ATOM 0 HG11 VAL A 18 10.083 12.002 -6.709 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.153 11.097 -5.178 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.087 10.222 -6.727 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.980 12.010 -8.063 1.00 0.00 H new ATOM 0 HG22 VAL A 18 7.986 10.230 -8.080 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.554 11.110 -7.495 1.00 0.00 H new ATOM 286 N CYS A 19 5.973 10.672 -3.951 1.00 0.00 N ATOM 287 CA CYS A 19 4.549 10.827 -3.531 1.00 0.00 C ATOM 288 C CYS A 19 4.472 11.528 -2.172 1.00 0.00 C ATOM 289 O CYS A 19 3.895 12.590 -2.043 1.00 0.00 O ATOM 290 CB CYS A 19 4.010 9.400 -3.429 1.00 0.00 C ATOM 291 SG CYS A 19 2.739 9.145 -4.691 1.00 0.00 S ATOM 0 H CYS A 19 6.655 11.144 -3.358 1.00 0.00 H new ATOM 0 HA CYS A 19 3.974 11.431 -4.233 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.820 8.683 -3.563 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.593 9.227 -2.437 1.00 0.00 H new ATOM 296 N ALA A 20 5.047 10.942 -1.157 1.00 0.00 N ATOM 297 CA ALA A 20 5.003 11.576 0.192 1.00 0.00 C ATOM 298 C ALA A 20 5.845 12.855 0.204 1.00 0.00 C ATOM 299 O ALA A 20 6.952 12.877 0.705 1.00 0.00 O ATOM 300 CB ALA A 20 5.599 10.534 1.139 1.00 0.00 C ATOM 0 H ALA A 20 5.545 10.053 -1.203 1.00 0.00 H new ATOM 0 HA ALA A 20 3.991 11.859 0.482 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.602 10.926 2.156 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.000 9.624 1.103 1.00 0.00 H new ATOM 0 HB3 ALA A 20 6.621 10.308 0.834 1.00 0.00 H new ATOM 306 N SER A 21 5.330 13.922 -0.344 1.00 0.00 N ATOM 307 CA SER A 21 6.101 15.197 -0.363 1.00 0.00 C ATOM 308 C SER A 21 5.673 16.090 0.804 1.00 0.00 C ATOM 309 O SER A 21 6.437 16.896 1.297 1.00 0.00 O ATOM 310 CB SER A 21 5.748 15.854 -1.697 1.00 0.00 C ATOM 311 OG SER A 21 4.562 16.622 -1.542 1.00 0.00 O ATOM 0 H SER A 21 4.409 13.966 -0.779 1.00 0.00 H new ATOM 0 HA SER A 21 7.174 15.032 -0.261 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.567 16.492 -2.030 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.605 15.093 -2.464 1.00 0.00 H new ATOM 0 HG SER A 21 4.333 17.046 -2.395 1.00 0.00 H new ATOM 317 N GLY A 22 4.454 15.953 1.249 1.00 0.00 N ATOM 318 CA GLY A 22 3.973 16.793 2.382 1.00 0.00 C ATOM 319 C GLY A 22 2.458 16.975 2.275 1.00 0.00 C ATOM 320 O GLY A 22 1.787 17.255 3.249 1.00 0.00 O ATOM 0 H GLY A 22 3.770 15.295 0.876 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.227 16.322 3.331 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.469 17.764 2.365 1.00 0.00 H new ATOM 324 N GLU A 23 1.914 16.818 1.099 1.00 0.00 N ATOM 325 CA GLU A 23 0.442 16.981 0.929 1.00 0.00 C ATOM 326 C GLU A 23 -0.252 15.618 0.983 1.00 0.00 C ATOM 327 O GLU A 23 -1.181 15.413 1.739 1.00 0.00 O ATOM 328 CB GLU A 23 0.272 17.612 -0.454 1.00 0.00 C ATOM 329 CG GLU A 23 1.006 18.954 -0.497 1.00 0.00 C ATOM 330 CD GLU A 23 1.995 18.957 -1.665 1.00 0.00 C ATOM 331 OE1 GLU A 23 1.596 18.578 -2.754 1.00 0.00 O ATOM 332 OE2 GLU A 23 3.134 19.338 -1.450 1.00 0.00 O ATOM 0 H GLU A 23 2.426 16.584 0.248 1.00 0.00 H new ATOM 0 HA GLU A 23 0.001 17.593 1.716 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.666 16.945 -1.221 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.786 17.757 -0.672 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.291 19.769 -0.610 1.00 0.00 H new ATOM 0 HG3 GLU A 23 1.534 19.122 0.441 1.00 0.00 H new ATOM 339 N LYS A 24 0.193 14.683 0.187 1.00 0.00 N ATOM 340 CA LYS A 24 -0.442 13.333 0.193 1.00 0.00 C ATOM 341 C LYS A 24 0.573 12.275 0.631 1.00 0.00 C ATOM 342 O LYS A 24 1.727 12.569 0.868 1.00 0.00 O ATOM 343 CB LYS A 24 -0.886 13.088 -1.251 1.00 0.00 C ATOM 344 CG LYS A 24 0.218 13.532 -2.215 1.00 0.00 C ATOM 345 CD LYS A 24 -0.169 13.148 -3.646 1.00 0.00 C ATOM 346 CE LYS A 24 0.642 13.986 -4.637 1.00 0.00 C ATOM 347 NZ LYS A 24 2.060 13.597 -4.401 1.00 0.00 N ATOM 0 H LYS A 24 0.968 14.795 -0.467 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.281 13.277 0.887 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.107 12.031 -1.399 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.804 13.638 -1.457 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.366 14.610 -2.144 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.163 13.062 -1.944 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.018 12.087 -3.812 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.235 13.312 -3.802 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.342 13.781 -5.665 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.492 15.052 -4.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.629 13.834 -5.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.428 14.111 -3.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.114 12.574 -4.224 1.00 0.00 H new ATOM 361 N TYR A 25 0.151 11.044 0.741 1.00 0.00 N ATOM 362 CA TYR A 25 1.094 9.965 1.164 1.00 0.00 C ATOM 363 C TYR A 25 0.877 8.711 0.316 1.00 0.00 C ATOM 364 O TYR A 25 -0.089 8.602 -0.413 1.00 0.00 O ATOM 365 CB TYR A 25 0.781 9.672 2.643 1.00 0.00 C ATOM 366 CG TYR A 25 -0.645 10.046 2.983 1.00 0.00 C ATOM 367 CD1 TYR A 25 -1.712 9.339 2.415 1.00 0.00 C ATOM 368 CD2 TYR A 25 -0.897 11.097 3.873 1.00 0.00 C ATOM 369 CE1 TYR A 25 -3.030 9.685 2.736 1.00 0.00 C ATOM 370 CE2 TYR A 25 -2.215 11.443 4.193 1.00 0.00 C ATOM 371 CZ TYR A 25 -3.282 10.737 3.626 1.00 0.00 C ATOM 372 OH TYR A 25 -4.580 11.078 3.944 1.00 0.00 O ATOM 0 H TYR A 25 -0.804 10.738 0.557 1.00 0.00 H new ATOM 0 HA TYR A 25 2.132 10.271 1.033 1.00 0.00 H new ATOM 0 HB2 TYR A 25 0.942 8.614 2.849 1.00 0.00 H new ATOM 0 HB3 TYR A 25 1.468 10.229 3.280 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -1.518 8.527 1.730 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.074 11.641 4.313 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -3.853 9.141 2.297 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.409 12.255 4.878 1.00 0.00 H new ATOM 0 HH TYR A 25 -4.782 11.967 3.584 1.00 0.00 H new ATOM 382 N CYS A 26 1.768 7.759 0.404 1.00 0.00 N ATOM 383 CA CYS A 26 1.605 6.513 -0.401 1.00 0.00 C ATOM 384 C CYS A 26 0.435 5.694 0.145 1.00 0.00 C ATOM 385 O CYS A 26 0.104 5.774 1.310 1.00 0.00 O ATOM 386 CB CYS A 26 2.922 5.752 -0.241 1.00 0.00 C ATOM 387 SG CYS A 26 3.801 5.732 -1.825 1.00 0.00 S ATOM 0 H CYS A 26 2.598 7.790 0.996 1.00 0.00 H new ATOM 0 HA CYS A 26 1.390 6.721 -1.449 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.538 6.226 0.523 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.728 4.733 0.093 1.00 0.00 H new ATOM 392 N PHE A 27 -0.201 4.917 -0.687 1.00 0.00 N ATOM 393 CA PHE A 27 -1.359 4.105 -0.212 1.00 0.00 C ATOM 394 C PHE A 27 -1.142 2.621 -0.529 1.00 0.00 C ATOM 395 O PHE A 27 -1.045 2.227 -1.674 1.00 0.00 O ATOM 396 CB PHE A 27 -2.563 4.673 -0.980 1.00 0.00 C ATOM 397 CG PHE A 27 -3.640 3.622 -1.136 1.00 0.00 C ATOM 398 CD1 PHE A 27 -3.929 2.747 -0.082 1.00 0.00 C ATOM 399 CD2 PHE A 27 -4.348 3.525 -2.340 1.00 0.00 C ATOM 400 CE1 PHE A 27 -4.927 1.776 -0.232 1.00 0.00 C ATOM 401 CE2 PHE A 27 -5.345 2.555 -2.491 1.00 0.00 C ATOM 402 CZ PHE A 27 -5.636 1.681 -1.437 1.00 0.00 C ATOM 0 H PHE A 27 0.030 4.808 -1.675 1.00 0.00 H new ATOM 0 HA PHE A 27 -1.500 4.162 0.867 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -2.964 5.537 -0.450 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -2.243 5.022 -1.962 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -3.382 2.821 0.847 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -4.124 4.200 -3.153 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -5.150 1.101 0.581 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -5.890 2.481 -3.420 1.00 0.00 H new ATOM 0 HZ PHE A 27 -6.407 0.933 -1.552 1.00 0.00 H new ATOM 412 N LYS A 28 -1.076 1.796 0.482 1.00 0.00 N ATOM 413 CA LYS A 28 -0.878 0.336 0.247 1.00 0.00 C ATOM 414 C LYS A 28 -2.111 -0.434 0.727 1.00 0.00 C ATOM 415 O LYS A 28 -2.688 -0.122 1.750 1.00 0.00 O ATOM 416 CB LYS A 28 0.353 -0.039 1.077 1.00 0.00 C ATOM 417 CG LYS A 28 -0.018 -0.078 2.562 1.00 0.00 C ATOM 418 CD LYS A 28 1.164 0.420 3.395 1.00 0.00 C ATOM 419 CE LYS A 28 1.997 -0.773 3.867 1.00 0.00 C ATOM 420 NZ LYS A 28 3.335 -0.205 4.190 1.00 0.00 N ATOM 0 H LYS A 28 -1.151 2.071 1.462 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.738 0.096 -0.807 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.734 -1.010 0.762 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.150 0.685 0.910 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.894 0.544 2.746 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.281 -1.094 2.856 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.781 1.096 2.802 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.804 0.987 4.253 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.548 -1.247 4.740 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.069 -1.536 3.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.050 -0.621 3.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.315 0.826 4.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.575 -0.423 5.178 1.00 0.00 H new ATOM 434 N GLU A 29 -2.527 -1.433 -0.003 1.00 0.00 N ATOM 435 CA GLU A 29 -3.729 -2.209 0.418 1.00 0.00 C ATOM 436 C GLU A 29 -3.413 -3.705 0.488 1.00 0.00 C ATOM 437 O GLU A 29 -2.500 -4.189 -0.150 1.00 0.00 O ATOM 438 CB GLU A 29 -4.775 -1.932 -0.662 1.00 0.00 C ATOM 439 CG GLU A 29 -6.175 -2.026 -0.053 1.00 0.00 C ATOM 440 CD GLU A 29 -6.655 -3.478 -0.094 1.00 0.00 C ATOM 441 OE1 GLU A 29 -6.098 -4.243 -0.864 1.00 0.00 O ATOM 442 OE2 GLU A 29 -7.571 -3.799 0.645 1.00 0.00 O ATOM 0 H GLU A 29 -2.089 -1.745 -0.870 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.074 -1.919 1.410 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -4.619 -0.941 -1.089 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -4.672 -2.650 -1.476 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.160 -1.666 0.976 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.866 -1.388 -0.604 1.00 0.00 H new ATOM 449 N SER A 30 -4.170 -4.438 1.259 1.00 0.00 N ATOM 450 CA SER A 30 -3.929 -5.905 1.379 1.00 0.00 C ATOM 451 C SER A 30 -5.250 -6.628 1.655 1.00 0.00 C ATOM 452 O SER A 30 -5.668 -6.767 2.787 1.00 0.00 O ATOM 453 CB SER A 30 -2.975 -6.054 2.564 1.00 0.00 C ATOM 454 OG SER A 30 -3.333 -7.209 3.312 1.00 0.00 O ATOM 0 H SER A 30 -4.949 -4.082 1.814 1.00 0.00 H new ATOM 0 HA SER A 30 -3.512 -6.336 0.468 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.948 -6.140 2.210 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.021 -5.168 3.197 1.00 0.00 H new ATOM 0 HG SER A 30 -4.242 -7.103 3.662 1.00 0.00 H new ATOM 460 N TRP A 31 -5.914 -7.083 0.628 1.00 0.00 N ATOM 461 CA TRP A 31 -7.212 -7.789 0.830 1.00 0.00 C ATOM 462 C TRP A 31 -6.972 -9.239 1.256 1.00 0.00 C ATOM 463 O TRP A 31 -6.420 -10.032 0.517 1.00 0.00 O ATOM 464 CB TRP A 31 -7.901 -7.740 -0.535 1.00 0.00 C ATOM 465 CG TRP A 31 -9.377 -7.597 -0.345 1.00 0.00 C ATOM 466 CD1 TRP A 31 -10.192 -8.546 0.169 1.00 0.00 C ATOM 467 CD2 TRP A 31 -10.227 -6.455 -0.661 1.00 0.00 C ATOM 468 NE1 TRP A 31 -11.486 -8.060 0.191 1.00 0.00 N ATOM 469 CE2 TRP A 31 -11.560 -6.776 -0.311 1.00 0.00 C ATOM 470 CE3 TRP A 31 -9.973 -5.186 -1.212 1.00 0.00 C ATOM 471 CZ2 TRP A 31 -12.603 -5.869 -0.500 1.00 0.00 C ATOM 472 CZ3 TRP A 31 -11.021 -4.272 -1.404 1.00 0.00 C ATOM 473 CH2 TRP A 31 -12.333 -4.613 -1.049 1.00 0.00 C ATOM 0 H TRP A 31 -5.614 -6.997 -0.343 1.00 0.00 H new ATOM 0 HA TRP A 31 -7.814 -7.327 1.612 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -7.516 -6.904 -1.118 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -7.682 -8.648 -1.097 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -9.882 -9.524 0.507 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -12.289 -8.586 0.536 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -8.965 -4.913 -1.489 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -13.612 -6.136 -0.224 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -10.815 -3.300 -1.828 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -13.135 -3.905 -1.200 1.00 0.00 H new ATOM 484 N ARG A 32 -7.386 -9.593 2.442 1.00 0.00 N ATOM 485 CA ARG A 32 -7.188 -10.993 2.918 1.00 0.00 C ATOM 486 C ARG A 32 -8.452 -11.818 2.661 1.00 0.00 C ATOM 487 O ARG A 32 -9.450 -11.666 3.335 1.00 0.00 O ATOM 488 CB ARG A 32 -6.926 -10.869 4.420 1.00 0.00 C ATOM 489 CG ARG A 32 -5.762 -11.780 4.813 1.00 0.00 C ATOM 490 CD ARG A 32 -4.438 -11.048 4.577 1.00 0.00 C ATOM 491 NE ARG A 32 -3.748 -11.070 5.898 1.00 0.00 N ATOM 492 CZ ARG A 32 -2.474 -11.344 5.964 1.00 0.00 C ATOM 493 NH1 ARG A 32 -1.700 -11.100 4.942 1.00 0.00 N ATOM 494 NH2 ARG A 32 -1.974 -11.863 7.052 1.00 0.00 N ATOM 0 H ARG A 32 -7.853 -8.973 3.103 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.368 -11.494 2.402 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -6.694 -9.835 4.675 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -7.821 -11.143 4.980 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -5.849 -12.067 5.861 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -5.791 -12.699 4.227 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.842 -11.545 3.812 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.606 -10.027 4.236 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.272 -10.871 6.750 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.091 -10.695 4.091 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.704 -11.314 4.994 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.579 -12.054 7.851 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -0.978 -12.077 7.104 1.00 0.00 H new ATOM 508 N GLU A 33 -8.418 -12.688 1.687 1.00 0.00 N ATOM 509 CA GLU A 33 -9.621 -13.516 1.387 1.00 0.00 C ATOM 510 C GLU A 33 -9.305 -15.002 1.576 1.00 0.00 C ATOM 511 O GLU A 33 -8.160 -15.409 1.573 1.00 0.00 O ATOM 512 CB GLU A 33 -9.947 -13.223 -0.078 1.00 0.00 C ATOM 513 CG GLU A 33 -11.404 -13.594 -0.362 1.00 0.00 C ATOM 514 CD GLU A 33 -11.965 -12.668 -1.442 1.00 0.00 C ATOM 515 OE1 GLU A 33 -11.402 -11.602 -1.632 1.00 0.00 O ATOM 516 OE2 GLU A 33 -12.949 -13.040 -2.061 1.00 0.00 O ATOM 0 H GLU A 33 -7.611 -12.861 1.088 1.00 0.00 H new ATOM 0 HA GLU A 33 -10.456 -13.283 2.048 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -9.781 -12.168 -0.294 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -9.283 -13.790 -0.730 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -11.469 -14.632 -0.688 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -11.996 -13.508 0.549 1.00 0.00 H new ATOM 523 N ALA A 34 -10.314 -15.816 1.736 1.00 0.00 N ATOM 524 CA ALA A 34 -10.071 -17.276 1.921 1.00 0.00 C ATOM 525 C ALA A 34 -9.446 -17.867 0.656 1.00 0.00 C ATOM 526 O ALA A 34 -8.651 -18.785 0.714 1.00 0.00 O ATOM 527 CB ALA A 34 -11.453 -17.879 2.169 1.00 0.00 C ATOM 0 H ALA A 34 -11.294 -15.534 1.747 1.00 0.00 H new ATOM 0 HA ALA A 34 -9.385 -17.482 2.742 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -11.360 -18.955 2.315 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -11.892 -17.429 3.059 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -12.095 -17.684 1.310 1.00 0.00 H new ATOM 533 N ARG A 35 -9.799 -17.347 -0.488 1.00 0.00 N ATOM 534 CA ARG A 35 -9.225 -17.876 -1.758 1.00 0.00 C ATOM 535 C ARG A 35 -7.754 -17.468 -1.878 1.00 0.00 C ATOM 536 O ARG A 35 -6.940 -18.195 -2.411 1.00 0.00 O ATOM 537 CB ARG A 35 -10.053 -17.225 -2.867 1.00 0.00 C ATOM 538 CG ARG A 35 -11.174 -18.175 -3.292 1.00 0.00 C ATOM 539 CD ARG A 35 -12.385 -17.364 -3.758 1.00 0.00 C ATOM 540 NE ARG A 35 -11.869 -16.501 -4.856 1.00 0.00 N ATOM 541 CZ ARG A 35 -12.703 -15.915 -5.673 1.00 0.00 C ATOM 542 NH1 ARG A 35 -13.317 -14.823 -5.307 1.00 0.00 N ATOM 543 NH2 ARG A 35 -12.922 -16.422 -6.856 1.00 0.00 N ATOM 0 H ARG A 35 -10.460 -16.578 -0.598 1.00 0.00 H new ATOM 0 HA ARG A 35 -9.261 -18.964 -1.808 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -10.474 -16.283 -2.516 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -9.417 -16.991 -3.721 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -10.828 -18.825 -4.095 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -11.454 -18.819 -2.459 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -13.185 -18.015 -4.110 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -12.796 -16.765 -2.945 1.00 0.00 H new ATOM 0 HE ARG A 35 -10.864 -16.367 -4.970 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -13.146 -14.427 -4.383 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -13.968 -14.366 -5.945 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -12.442 -17.275 -7.142 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -13.573 -15.965 -7.494 1.00 0.00 H new ATOM 557 N GLY A 36 -7.409 -16.310 -1.386 1.00 0.00 N ATOM 558 CA GLY A 36 -5.993 -15.855 -1.472 1.00 0.00 C ATOM 559 C GLY A 36 -5.886 -14.416 -0.964 1.00 0.00 C ATOM 560 O GLY A 36 -6.831 -13.863 -0.436 1.00 0.00 O ATOM 0 H GLY A 36 -8.047 -15.659 -0.928 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -5.353 -16.509 -0.880 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -5.643 -15.915 -2.503 1.00 0.00 H new ATOM 564 N THR A 37 -4.744 -13.804 -1.120 1.00 0.00 N ATOM 565 CA THR A 37 -4.578 -12.400 -0.646 1.00 0.00 C ATOM 566 C THR A 37 -4.171 -11.493 -1.811 1.00 0.00 C ATOM 567 O THR A 37 -3.447 -11.896 -2.699 1.00 0.00 O ATOM 568 CB THR A 37 -3.465 -12.464 0.400 1.00 0.00 C ATOM 569 OG1 THR A 37 -2.215 -12.647 -0.252 1.00 0.00 O ATOM 570 CG2 THR A 37 -3.724 -13.633 1.351 1.00 0.00 C ATOM 0 H THR A 37 -3.918 -14.215 -1.555 1.00 0.00 H new ATOM 0 HA THR A 37 -5.500 -11.991 -0.234 1.00 0.00 H new ATOM 0 HB THR A 37 -3.445 -11.534 0.969 1.00 0.00 H new ATOM 0 HG1 THR A 37 -1.500 -12.687 0.417 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.930 -13.678 2.097 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.683 -13.491 1.850 1.00 0.00 H new ATOM 0 HG23 THR A 37 -3.744 -14.565 0.785 1.00 0.00 H new ATOM 578 N ARG A 38 -4.633 -10.273 -1.814 1.00 0.00 N ATOM 579 CA ARG A 38 -4.271 -9.342 -2.924 1.00 0.00 C ATOM 580 C ARG A 38 -3.832 -7.989 -2.359 1.00 0.00 C ATOM 581 O ARG A 38 -4.608 -7.276 -1.755 1.00 0.00 O ATOM 582 CB ARG A 38 -5.553 -9.190 -3.744 1.00 0.00 C ATOM 583 CG ARG A 38 -5.952 -10.547 -4.327 1.00 0.00 C ATOM 584 CD ARG A 38 -6.616 -10.342 -5.690 1.00 0.00 C ATOM 585 NE ARG A 38 -7.969 -10.948 -5.554 1.00 0.00 N ATOM 586 CZ ARG A 38 -8.992 -10.199 -5.247 1.00 0.00 C ATOM 587 NH1 ARG A 38 -9.128 -9.749 -4.029 1.00 0.00 N ATOM 588 NH2 ARG A 38 -9.877 -9.898 -6.157 1.00 0.00 N ATOM 0 H ARG A 38 -5.244 -9.880 -1.098 1.00 0.00 H new ATOM 0 HA ARG A 38 -3.443 -9.717 -3.525 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -6.355 -8.803 -3.116 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -5.400 -8.469 -4.547 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -5.073 -11.183 -4.431 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -6.637 -11.058 -3.650 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -6.681 -9.284 -5.942 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -6.045 -10.824 -6.484 1.00 0.00 H new ATOM 0 HE ARG A 38 -8.096 -11.949 -5.701 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -8.435 -9.983 -3.318 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -9.928 -9.163 -3.788 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -9.769 -10.248 -7.109 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -10.677 -9.312 -5.917 1.00 0.00 H new ATOM 602 N ILE A 39 -2.592 -7.628 -2.550 1.00 0.00 N ATOM 603 CA ILE A 39 -2.108 -6.320 -2.021 1.00 0.00 C ATOM 604 C ILE A 39 -2.027 -5.287 -3.149 1.00 0.00 C ATOM 605 O ILE A 39 -1.638 -5.594 -4.259 1.00 0.00 O ATOM 606 CB ILE A 39 -0.717 -6.609 -1.458 1.00 0.00 C ATOM 607 CG1 ILE A 39 -0.847 -7.433 -0.176 1.00 0.00 C ATOM 608 CG2 ILE A 39 -0.010 -5.290 -1.143 1.00 0.00 C ATOM 609 CD1 ILE A 39 -0.302 -8.843 -0.417 1.00 0.00 C ATOM 0 H ILE A 39 -1.894 -8.181 -3.048 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.777 -5.910 -1.264 1.00 0.00 H new ATOM 0 HB ILE A 39 -0.137 -7.167 -2.193 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -0.298 -6.953 0.634 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -1.891 -7.483 0.132 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.982 -5.496 -0.741 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.083 -4.700 -2.055 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.590 -4.733 -0.408 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -0.395 -9.430 0.497 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.870 -9.321 -1.215 1.00 0.00 H new ATOM 0 HD13 ILE A 39 0.748 -8.783 -0.705 1.00 0.00 H new ATOM 621 N GLU A 40 -2.388 -4.064 -2.872 1.00 0.00 N ATOM 622 CA GLU A 40 -2.329 -3.011 -3.927 1.00 0.00 C ATOM 623 C GLU A 40 -1.400 -1.876 -3.487 1.00 0.00 C ATOM 624 O GLU A 40 -0.888 -1.871 -2.386 1.00 0.00 O ATOM 625 CB GLU A 40 -3.766 -2.506 -4.064 1.00 0.00 C ATOM 626 CG GLU A 40 -4.309 -2.875 -5.447 1.00 0.00 C ATOM 627 CD GLU A 40 -4.332 -1.631 -6.336 1.00 0.00 C ATOM 628 OE1 GLU A 40 -3.285 -1.274 -6.850 1.00 0.00 O ATOM 629 OE2 GLU A 40 -5.398 -1.056 -6.487 1.00 0.00 O ATOM 0 H GLU A 40 -2.721 -3.748 -1.961 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.940 -3.392 -4.871 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.392 -2.945 -3.287 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -3.797 -1.425 -3.926 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -3.686 -3.647 -5.900 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.313 -3.289 -5.356 1.00 0.00 H new ATOM 636 N ARG A 41 -1.178 -0.913 -4.340 1.00 0.00 N ATOM 637 CA ARG A 41 -0.280 0.221 -3.968 1.00 0.00 C ATOM 638 C ARG A 41 -0.642 1.472 -4.775 1.00 0.00 C ATOM 639 O ARG A 41 -1.459 1.428 -5.672 1.00 0.00 O ATOM 640 CB ARG A 41 1.147 -0.242 -4.303 1.00 0.00 C ATOM 641 CG ARG A 41 1.140 -1.187 -5.512 1.00 0.00 C ATOM 642 CD ARG A 41 0.697 -0.424 -6.762 1.00 0.00 C ATOM 643 NE ARG A 41 0.713 -1.437 -7.853 1.00 0.00 N ATOM 644 CZ ARG A 41 0.300 -1.116 -9.049 1.00 0.00 C ATOM 645 NH1 ARG A 41 1.137 -0.619 -9.916 1.00 0.00 N ATOM 646 NH2 ARG A 41 -0.950 -1.295 -9.376 1.00 0.00 N ATOM 0 H ARG A 41 -1.578 -0.861 -5.277 1.00 0.00 H new ATOM 0 HA ARG A 41 -0.376 0.480 -2.914 1.00 0.00 H new ATOM 0 HB2 ARG A 41 1.775 0.623 -4.515 1.00 0.00 H new ATOM 0 HB3 ARG A 41 1.582 -0.749 -3.442 1.00 0.00 H new ATOM 0 HG2 ARG A 41 2.135 -1.606 -5.664 1.00 0.00 H new ATOM 0 HG3 ARG A 41 0.466 -2.024 -5.327 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -0.298 0.002 -6.633 1.00 0.00 H new ATOM 0 HD3 ARG A 41 1.373 0.403 -6.980 1.00 0.00 H new ATOM 0 HE ARG A 41 1.047 -2.382 -7.666 1.00 0.00 H new ATOM 0 HH11 ARG A 41 2.115 -0.481 -9.660 1.00 0.00 H new ATOM 0 HH12 ARG A 41 0.814 -0.368 -10.851 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -1.604 -1.685 -8.697 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -1.274 -1.044 -10.310 1.00 0.00 H new ATOM 660 N GLY A 42 -0.040 2.586 -4.458 1.00 0.00 N ATOM 661 CA GLY A 42 -0.351 3.838 -5.204 1.00 0.00 C ATOM 662 C GLY A 42 -0.312 5.028 -4.245 1.00 0.00 C ATOM 663 O GLY A 42 0.136 4.918 -3.121 1.00 0.00 O ATOM 0 H GLY A 42 0.653 2.683 -3.716 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.370 3.983 -6.009 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -1.335 3.763 -5.667 1.00 0.00 H new ATOM 667 N CYS A 43 -0.778 6.167 -4.679 1.00 0.00 N ATOM 668 CA CYS A 43 -0.768 7.365 -3.792 1.00 0.00 C ATOM 669 C CYS A 43 -2.189 7.692 -3.327 1.00 0.00 C ATOM 670 O CYS A 43 -3.159 7.344 -3.971 1.00 0.00 O ATOM 671 CB CYS A 43 -0.215 8.496 -4.659 1.00 0.00 C ATOM 672 SG CYS A 43 0.999 9.447 -3.711 1.00 0.00 S ATOM 0 H CYS A 43 -1.165 6.320 -5.610 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.169 7.208 -2.895 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.249 8.087 -5.557 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.026 9.146 -4.987 1.00 0.00 H new ATOM 677 N ALA A 44 -2.321 8.359 -2.213 1.00 0.00 N ATOM 678 CA ALA A 44 -3.680 8.709 -1.709 1.00 0.00 C ATOM 679 C ALA A 44 -3.592 9.866 -0.710 1.00 0.00 C ATOM 680 O ALA A 44 -2.520 10.266 -0.299 1.00 0.00 O ATOM 681 CB ALA A 44 -4.184 7.442 -1.019 1.00 0.00 C ATOM 0 H ALA A 44 -1.547 8.677 -1.630 1.00 0.00 H new ATOM 0 HA ALA A 44 -4.347 9.031 -2.509 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -5.183 7.618 -0.619 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -4.220 6.625 -1.740 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -3.509 7.178 -0.205 1.00 0.00 H new ATOM 687 N ALA A 45 -4.713 10.407 -0.317 1.00 0.00 N ATOM 688 CA ALA A 45 -4.697 11.537 0.655 1.00 0.00 C ATOM 689 C ALA A 45 -5.801 11.350 1.699 1.00 0.00 C ATOM 690 O ALA A 45 -6.078 12.232 2.488 1.00 0.00 O ATOM 691 CB ALA A 45 -4.959 12.786 -0.186 1.00 0.00 C ATOM 0 H ALA A 45 -5.640 10.115 -0.627 1.00 0.00 H new ATOM 0 HA ALA A 45 -3.754 11.603 1.198 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -4.963 13.665 0.459 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -4.176 12.890 -0.937 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -5.926 12.695 -0.681 1.00 0.00 H new ATOM 697 N THR A 46 -6.434 10.210 1.709 1.00 0.00 N ATOM 698 CA THR A 46 -7.521 9.967 2.702 1.00 0.00 C ATOM 699 C THR A 46 -7.077 8.913 3.721 1.00 0.00 C ATOM 700 O THR A 46 -7.436 8.967 4.881 1.00 0.00 O ATOM 701 CB THR A 46 -8.701 9.453 1.876 1.00 0.00 C ATOM 702 OG1 THR A 46 -8.645 10.018 0.573 1.00 0.00 O ATOM 703 CG2 THR A 46 -10.013 9.854 2.552 1.00 0.00 C ATOM 0 H THR A 46 -6.247 9.435 1.073 1.00 0.00 H new ATOM 0 HA THR A 46 -7.778 10.864 3.265 1.00 0.00 H new ATOM 0 HB THR A 46 -8.650 8.367 1.805 1.00 0.00 H new ATOM 0 HG1 THR A 46 -9.399 9.689 0.041 1.00 0.00 H new ATOM 0 HG21 THR A 46 -10.853 9.487 1.962 1.00 0.00 H new ATOM 0 HG22 THR A 46 -10.055 9.421 3.551 1.00 0.00 H new ATOM 0 HG23 THR A 46 -10.068 10.940 2.625 1.00 0.00 H new ATOM 711 N CYS A 47 -6.297 7.956 3.298 1.00 0.00 N ATOM 712 CA CYS A 47 -5.828 6.901 4.240 1.00 0.00 C ATOM 713 C CYS A 47 -7.021 6.239 4.937 1.00 0.00 C ATOM 714 O CYS A 47 -7.224 6.415 6.122 1.00 0.00 O ATOM 715 CB CYS A 47 -4.955 7.640 5.254 1.00 0.00 C ATOM 716 SG CYS A 47 -3.950 6.446 6.172 1.00 0.00 S ATOM 0 H CYS A 47 -5.964 7.859 2.339 1.00 0.00 H new ATOM 0 HA CYS A 47 -5.282 6.107 3.731 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -4.311 8.355 4.742 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.581 8.209 5.942 1.00 0.00 H new ATOM 721 N PRO A 48 -7.769 5.492 4.170 1.00 0.00 N ATOM 722 CA PRO A 48 -8.956 4.788 4.716 1.00 0.00 C ATOM 723 C PRO A 48 -8.519 3.593 5.569 1.00 0.00 C ATOM 724 O PRO A 48 -7.346 3.299 5.687 1.00 0.00 O ATOM 725 CB PRO A 48 -9.701 4.323 3.468 1.00 0.00 C ATOM 726 CG PRO A 48 -8.655 4.231 2.402 1.00 0.00 C ATOM 727 CD PRO A 48 -7.583 5.236 2.739 1.00 0.00 C ATOM 0 HA PRO A 48 -9.570 5.416 5.362 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -10.182 3.359 3.632 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -10.485 5.028 3.191 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -8.238 3.225 2.358 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -9.085 4.441 1.423 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -6.588 4.842 2.531 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -7.694 6.149 2.153 1.00 0.00 H new ATOM 735 N LYS A 49 -9.453 2.904 6.166 1.00 0.00 N ATOM 736 CA LYS A 49 -9.085 1.730 7.011 1.00 0.00 C ATOM 737 C LYS A 49 -9.629 0.438 6.394 1.00 0.00 C ATOM 738 O LYS A 49 -10.194 0.441 5.318 1.00 0.00 O ATOM 739 CB LYS A 49 -9.747 1.992 8.364 1.00 0.00 C ATOM 740 CG LYS A 49 -9.029 3.143 9.071 1.00 0.00 C ATOM 741 CD LYS A 49 -9.406 3.144 10.554 1.00 0.00 C ATOM 742 CE LYS A 49 -10.002 4.501 10.930 1.00 0.00 C ATOM 743 NZ LYS A 49 -9.797 4.618 12.401 1.00 0.00 N ATOM 0 H LYS A 49 -10.452 3.101 6.106 1.00 0.00 H new ATOM 0 HA LYS A 49 -8.005 1.611 7.099 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -10.800 2.238 8.224 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -9.709 1.093 8.979 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -7.950 3.036 8.959 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -9.305 4.093 8.614 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -10.125 2.351 10.757 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -8.526 2.940 11.164 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -9.505 5.312 10.397 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -11.060 4.552 10.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -10.181 5.525 12.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -10.287 3.837 12.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -8.780 4.573 12.614 1.00 0.00 H new ATOM 757 N GLY A 50 -9.461 -0.666 7.068 1.00 0.00 N ATOM 758 CA GLY A 50 -9.965 -1.959 6.524 1.00 0.00 C ATOM 759 C GLY A 50 -11.212 -2.387 7.300 1.00 0.00 C ATOM 760 O GLY A 50 -11.923 -1.571 7.852 1.00 0.00 O ATOM 0 H GLY A 50 -8.996 -0.729 7.974 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -10.201 -1.853 5.465 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -9.193 -2.725 6.604 1.00 0.00 H new ATOM 764 N SER A 51 -11.484 -3.663 7.348 1.00 0.00 N ATOM 765 CA SER A 51 -12.685 -4.144 8.089 1.00 0.00 C ATOM 766 C SER A 51 -12.328 -5.374 8.927 1.00 0.00 C ATOM 767 O SER A 51 -12.672 -6.487 8.586 1.00 0.00 O ATOM 768 CB SER A 51 -13.699 -4.507 7.006 1.00 0.00 C ATOM 769 OG SER A 51 -14.548 -5.543 7.486 1.00 0.00 O ATOM 0 H SER A 51 -10.926 -4.393 6.906 1.00 0.00 H new ATOM 0 HA SER A 51 -13.076 -3.394 8.776 1.00 0.00 H new ATOM 0 HB2 SER A 51 -14.290 -3.632 6.737 1.00 0.00 H new ATOM 0 HB3 SER A 51 -13.183 -4.833 6.103 1.00 0.00 H new ATOM 0 HG SER A 51 -14.022 -6.358 7.628 1.00 0.00 H new ATOM 775 N VAL A 52 -11.637 -5.178 10.019 1.00 0.00 N ATOM 776 CA VAL A 52 -11.250 -6.329 10.885 1.00 0.00 C ATOM 777 C VAL A 52 -10.313 -7.273 10.124 1.00 0.00 C ATOM 778 O VAL A 52 -9.148 -7.400 10.446 1.00 0.00 O ATOM 779 CB VAL A 52 -12.561 -7.032 11.228 1.00 0.00 C ATOM 780 CG1 VAL A 52 -12.325 -8.031 12.362 1.00 0.00 C ATOM 781 CG2 VAL A 52 -13.594 -5.994 11.674 1.00 0.00 C ATOM 0 H VAL A 52 -11.323 -4.266 10.349 1.00 0.00 H new ATOM 0 HA VAL A 52 -10.718 -6.009 11.781 1.00 0.00 H new ATOM 0 HB VAL A 52 -12.929 -7.560 10.349 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -13.262 -8.532 12.606 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -11.589 -8.771 12.048 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -11.956 -7.503 13.241 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -14.531 -6.495 11.919 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -13.224 -5.467 12.553 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -13.764 -5.281 10.868 1.00 0.00 H new ATOM 791 N TYR A 53 -10.812 -7.935 9.115 1.00 0.00 N ATOM 792 CA TYR A 53 -9.950 -8.868 8.336 1.00 0.00 C ATOM 793 C TYR A 53 -10.486 -9.015 6.910 1.00 0.00 C ATOM 794 O TYR A 53 -10.769 -10.105 6.451 1.00 0.00 O ATOM 795 CB TYR A 53 -10.033 -10.199 9.082 1.00 0.00 C ATOM 796 CG TYR A 53 -8.828 -11.043 8.743 1.00 0.00 C ATOM 797 CD1 TYR A 53 -7.597 -10.786 9.359 1.00 0.00 C ATOM 798 CD2 TYR A 53 -8.941 -12.083 7.812 1.00 0.00 C ATOM 799 CE1 TYR A 53 -6.481 -11.570 9.045 1.00 0.00 C ATOM 800 CE2 TYR A 53 -7.825 -12.866 7.499 1.00 0.00 C ATOM 801 CZ TYR A 53 -6.594 -12.610 8.115 1.00 0.00 C ATOM 802 OH TYR A 53 -5.493 -13.381 7.805 1.00 0.00 O ATOM 0 H TYR A 53 -11.779 -7.870 8.797 1.00 0.00 H new ATOM 0 HA TYR A 53 -8.923 -8.512 8.253 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -10.076 -10.023 10.157 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -10.947 -10.725 8.808 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -7.509 -9.983 10.076 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -9.890 -12.281 7.336 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -5.532 -11.372 9.521 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -7.913 -13.669 6.782 1.00 0.00 H new ATOM 0 HH TYR A 53 -5.744 -14.059 7.143 1.00 0.00 H new ATOM 812 N GLY A 54 -10.631 -7.926 6.203 1.00 0.00 N ATOM 813 CA GLY A 54 -11.151 -8.007 4.809 1.00 0.00 C ATOM 814 C GLY A 54 -10.258 -7.186 3.877 1.00 0.00 C ATOM 815 O GLY A 54 -9.751 -7.682 2.892 1.00 0.00 O ATOM 0 H GLY A 54 -10.412 -6.985 6.531 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -11.178 -9.046 4.480 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -12.174 -7.634 4.770 1.00 0.00 H new ATOM 819 N LEU A 55 -10.064 -5.931 4.179 1.00 0.00 N ATOM 820 CA LEU A 55 -9.206 -5.079 3.305 1.00 0.00 C ATOM 821 C LEU A 55 -8.242 -4.246 4.157 1.00 0.00 C ATOM 822 O LEU A 55 -8.599 -3.212 4.685 1.00 0.00 O ATOM 823 CB LEU A 55 -10.180 -4.169 2.552 1.00 0.00 C ATOM 824 CG LEU A 55 -11.249 -3.647 3.515 1.00 0.00 C ATOM 825 CD1 LEU A 55 -11.533 -2.175 3.216 1.00 0.00 C ATOM 826 CD2 LEU A 55 -12.535 -4.459 3.337 1.00 0.00 C ATOM 0 H LEU A 55 -10.461 -5.459 4.991 1.00 0.00 H new ATOM 0 HA LEU A 55 -8.596 -5.673 2.624 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -9.641 -3.334 2.105 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -10.649 -4.719 1.736 1.00 0.00 H new ATOM 0 HG LEU A 55 -10.893 -3.747 4.540 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -12.294 -1.805 3.902 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -10.619 -1.595 3.341 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -11.889 -2.074 2.191 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -13.297 -4.088 4.022 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -12.890 -4.359 2.311 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -12.335 -5.509 3.551 1.00 0.00 H new ATOM 838 N TYR A 56 -7.022 -4.690 4.293 1.00 0.00 N ATOM 839 CA TYR A 56 -6.035 -3.927 5.110 1.00 0.00 C ATOM 840 C TYR A 56 -5.442 -2.779 4.288 1.00 0.00 C ATOM 841 O TYR A 56 -4.580 -2.980 3.457 1.00 0.00 O ATOM 842 CB TYR A 56 -4.952 -4.945 5.469 1.00 0.00 C ATOM 843 CG TYR A 56 -3.912 -4.289 6.346 1.00 0.00 C ATOM 844 CD1 TYR A 56 -4.302 -3.620 7.512 1.00 0.00 C ATOM 845 CD2 TYR A 56 -2.560 -4.352 5.993 1.00 0.00 C ATOM 846 CE1 TYR A 56 -3.337 -3.013 8.325 1.00 0.00 C ATOM 847 CE2 TYR A 56 -1.595 -3.746 6.806 1.00 0.00 C ATOM 848 CZ TYR A 56 -1.984 -3.076 7.973 1.00 0.00 C ATOM 849 OH TYR A 56 -1.033 -2.478 8.774 1.00 0.00 O ATOM 0 H TYR A 56 -6.666 -5.549 3.873 1.00 0.00 H new ATOM 0 HA TYR A 56 -6.487 -3.481 5.996 1.00 0.00 H new ATOM 0 HB2 TYR A 56 -5.395 -5.795 5.987 1.00 0.00 H new ATOM 0 HB3 TYR A 56 -4.487 -5.331 4.562 1.00 0.00 H new ATOM 0 HD1 TYR A 56 -5.346 -3.572 7.784 1.00 0.00 H new ATOM 0 HD2 TYR A 56 -2.261 -4.868 5.093 1.00 0.00 H new ATOM 0 HE1 TYR A 56 -3.637 -2.496 9.224 1.00 0.00 H new ATOM 0 HE2 TYR A 56 -0.551 -3.795 6.534 1.00 0.00 H new ATOM 0 HH TYR A 56 -0.144 -2.617 8.386 1.00 0.00 H new ATOM 859 N VAL A 57 -5.897 -1.576 4.513 1.00 0.00 N ATOM 860 CA VAL A 57 -5.357 -0.419 3.741 1.00 0.00 C ATOM 861 C VAL A 57 -4.615 0.542 4.673 1.00 0.00 C ATOM 862 O VAL A 57 -5.020 0.769 5.797 1.00 0.00 O ATOM 863 CB VAL A 57 -6.588 0.259 3.138 1.00 0.00 C ATOM 864 CG1 VAL A 57 -7.666 0.410 4.214 1.00 0.00 C ATOM 865 CG2 VAL A 57 -6.200 1.641 2.609 1.00 0.00 C ATOM 0 H VAL A 57 -6.618 -1.344 5.196 1.00 0.00 H new ATOM 0 HA VAL A 57 -4.644 -0.728 2.976 1.00 0.00 H new ATOM 0 HB VAL A 57 -6.974 -0.349 2.320 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -8.544 0.893 3.785 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -7.942 -0.574 4.593 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -7.281 1.018 5.032 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -7.077 2.125 2.179 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -5.815 2.249 3.428 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -5.432 1.535 1.843 1.00 0.00 H new ATOM 875 N LEU A 58 -3.530 1.107 4.217 1.00 0.00 N ATOM 876 CA LEU A 58 -2.761 2.052 5.077 1.00 0.00 C ATOM 877 C LEU A 58 -2.031 3.083 4.211 1.00 0.00 C ATOM 878 O LEU A 58 -1.847 2.893 3.025 1.00 0.00 O ATOM 879 CB LEU A 58 -1.756 1.177 5.827 1.00 0.00 C ATOM 880 CG LEU A 58 -1.953 1.343 7.333 1.00 0.00 C ATOM 881 CD1 LEU A 58 -2.535 0.054 7.917 1.00 0.00 C ATOM 882 CD2 LEU A 58 -0.604 1.638 7.993 1.00 0.00 C ATOM 0 H LEU A 58 -3.143 0.955 3.286 1.00 0.00 H new ATOM 0 HA LEU A 58 -3.406 2.608 5.757 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -1.888 0.132 5.546 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -0.739 1.455 5.550 1.00 0.00 H new ATOM 0 HG LEU A 58 -2.639 2.169 7.521 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -2.676 0.172 8.991 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -3.495 -0.158 7.447 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -1.849 -0.772 7.730 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -0.743 1.757 9.068 1.00 0.00 H new ATOM 0 HD22 LEU A 58 0.082 0.812 7.805 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -0.189 2.556 7.577 1.00 0.00 H new ATOM 894 N CYS A 59 -1.612 4.173 4.794 1.00 0.00 N ATOM 895 CA CYS A 59 -0.893 5.213 4.004 1.00 0.00 C ATOM 896 C CYS A 59 0.455 5.530 4.659 1.00 0.00 C ATOM 897 O CYS A 59 0.584 5.527 5.867 1.00 0.00 O ATOM 898 CB CYS A 59 -1.808 6.438 4.035 1.00 0.00 C ATOM 899 SG CYS A 59 -2.045 6.971 5.749 1.00 0.00 S ATOM 0 H CYS A 59 -1.736 4.388 5.783 1.00 0.00 H new ATOM 0 HA CYS A 59 -0.684 4.889 2.984 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -1.371 7.246 3.449 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.770 6.199 3.581 1.00 0.00 H new ATOM 904 N CYS A 60 1.464 5.800 3.873 1.00 0.00 N ATOM 905 CA CYS A 60 2.799 6.111 4.463 1.00 0.00 C ATOM 906 C CYS A 60 3.275 7.501 4.034 1.00 0.00 C ATOM 907 O CYS A 60 2.890 8.013 3.001 1.00 0.00 O ATOM 908 CB CYS A 60 3.747 5.056 3.902 1.00 0.00 C ATOM 909 SG CYS A 60 3.632 3.532 4.866 1.00 0.00 S ATOM 0 H CYS A 60 1.422 5.819 2.854 1.00 0.00 H new ATOM 0 HA CYS A 60 2.759 6.103 5.552 1.00 0.00 H new ATOM 0 HB2 CYS A 60 3.501 4.854 2.859 1.00 0.00 H new ATOM 0 HB3 CYS A 60 4.771 5.430 3.921 1.00 0.00 H new ATOM 914 N THR A 61 4.129 8.104 4.816 1.00 0.00 N ATOM 915 CA THR A 61 4.652 9.448 4.462 1.00 0.00 C ATOM 916 C THR A 61 6.067 9.621 5.023 1.00 0.00 C ATOM 917 O THR A 61 6.397 10.638 5.597 1.00 0.00 O ATOM 918 CB THR A 61 3.687 10.438 5.115 1.00 0.00 C ATOM 919 OG1 THR A 61 3.945 11.744 4.619 1.00 0.00 O ATOM 920 CG2 THR A 61 3.882 10.417 6.631 1.00 0.00 C ATOM 0 H THR A 61 4.487 7.718 5.690 1.00 0.00 H new ATOM 0 HA THR A 61 4.714 9.599 3.384 1.00 0.00 H new ATOM 0 HB THR A 61 2.661 10.156 4.880 1.00 0.00 H new ATOM 0 HG1 THR A 61 4.872 11.992 4.817 1.00 0.00 H new ATOM 0 HG21 THR A 61 3.194 11.123 7.096 1.00 0.00 H new ATOM 0 HG22 THR A 61 3.684 9.414 7.009 1.00 0.00 H new ATOM 0 HG23 THR A 61 4.907 10.699 6.870 1.00 0.00 H new ATOM 928 N THR A 62 6.903 8.631 4.861 1.00 0.00 N ATOM 929 CA THR A 62 8.296 8.733 5.386 1.00 0.00 C ATOM 930 C THR A 62 9.273 8.030 4.439 1.00 0.00 C ATOM 931 O THR A 62 8.959 7.754 3.301 1.00 0.00 O ATOM 932 CB THR A 62 8.261 8.024 6.741 1.00 0.00 C ATOM 933 OG1 THR A 62 9.525 8.158 7.375 1.00 0.00 O ATOM 934 CG2 THR A 62 7.942 6.543 6.537 1.00 0.00 C ATOM 0 H THR A 62 6.682 7.755 4.387 1.00 0.00 H new ATOM 0 HA THR A 62 8.628 9.767 5.474 1.00 0.00 H new ATOM 0 HB THR A 62 7.491 8.474 7.368 1.00 0.00 H new ATOM 0 HG1 THR A 62 9.956 7.280 7.435 1.00 0.00 H new ATOM 0 HG21 THR A 62 7.918 6.040 7.503 1.00 0.00 H new ATOM 0 HG22 THR A 62 6.971 6.443 6.051 1.00 0.00 H new ATOM 0 HG23 THR A 62 8.709 6.088 5.911 1.00 0.00 H new ATOM 942 N ASP A 63 10.458 7.739 4.901 1.00 0.00 N ATOM 943 CA ASP A 63 11.453 7.057 4.023 1.00 0.00 C ATOM 944 C ASP A 63 10.888 5.731 3.500 1.00 0.00 C ATOM 945 O ASP A 63 10.197 5.021 4.202 1.00 0.00 O ATOM 946 CB ASP A 63 12.664 6.804 4.921 1.00 0.00 C ATOM 947 CG ASP A 63 13.924 6.686 4.062 1.00 0.00 C ATOM 948 OD1 ASP A 63 13.829 6.134 2.978 1.00 0.00 O ATOM 949 OD2 ASP A 63 14.963 7.150 4.502 1.00 0.00 O ATOM 0 H ASP A 63 10.781 7.943 5.847 1.00 0.00 H new ATOM 0 HA ASP A 63 11.708 7.657 3.149 1.00 0.00 H new ATOM 0 HB2 ASP A 63 12.775 7.618 5.637 1.00 0.00 H new ATOM 0 HB3 ASP A 63 12.518 5.890 5.497 1.00 0.00 H new ATOM 954 N ASP A 64 11.184 5.390 2.273 1.00 0.00 N ATOM 955 CA ASP A 64 10.670 4.103 1.706 1.00 0.00 C ATOM 956 C ASP A 64 9.133 4.098 1.646 1.00 0.00 C ATOM 957 O ASP A 64 8.552 4.199 0.585 1.00 0.00 O ATOM 958 CB ASP A 64 11.170 3.026 2.669 1.00 0.00 C ATOM 959 CG ASP A 64 11.877 1.923 1.879 1.00 0.00 C ATOM 960 OD1 ASP A 64 11.271 1.399 0.959 1.00 0.00 O ATOM 961 OD2 ASP A 64 13.013 1.620 2.208 1.00 0.00 O ATOM 0 H ASP A 64 11.758 5.944 1.638 1.00 0.00 H new ATOM 0 HA ASP A 64 11.016 3.943 0.685 1.00 0.00 H new ATOM 0 HB2 ASP A 64 11.854 3.463 3.396 1.00 0.00 H new ATOM 0 HB3 ASP A 64 10.334 2.608 3.229 1.00 0.00 H new ATOM 966 N CYS A 65 8.464 3.983 2.767 1.00 0.00 N ATOM 967 CA CYS A 65 6.976 3.977 2.742 1.00 0.00 C ATOM 968 C CYS A 65 6.457 5.337 2.254 1.00 0.00 C ATOM 969 O CYS A 65 5.295 5.484 1.938 1.00 0.00 O ATOM 970 CB CYS A 65 6.576 3.719 4.199 1.00 0.00 C ATOM 971 SG CYS A 65 5.251 2.484 4.267 1.00 0.00 S ATOM 0 H CYS A 65 8.885 3.894 3.692 1.00 0.00 H new ATOM 0 HA CYS A 65 6.560 3.228 2.068 1.00 0.00 H new ATOM 0 HB2 CYS A 65 7.439 3.370 4.766 1.00 0.00 H new ATOM 0 HB3 CYS A 65 6.244 4.647 4.664 1.00 0.00 H new ATOM 976 N ASN A 66 7.326 6.322 2.194 1.00 0.00 N ATOM 977 CA ASN A 66 6.930 7.698 1.733 1.00 0.00 C ATOM 978 C ASN A 66 5.678 7.666 0.851 1.00 0.00 C ATOM 979 O ASN A 66 4.594 7.798 1.394 1.00 0.00 O ATOM 980 CB ASN A 66 8.126 8.197 0.922 1.00 0.00 C ATOM 981 CG ASN A 66 8.500 9.609 1.377 1.00 0.00 C ATOM 982 OD1 ASN A 66 8.192 10.005 2.483 1.00 0.00 O ATOM 983 ND2 ASN A 66 9.157 10.390 0.564 1.00 0.00 N ATOM 984 OXT ASN A 66 5.828 7.520 -0.350 1.00 0.00 O ATOM 0 H ASN A 66 8.309 6.230 2.449 1.00 0.00 H new ATOM 0 HA ASN A 66 6.689 8.342 2.579 1.00 0.00 H new ATOM 0 HB2 ASN A 66 8.974 7.525 1.054 1.00 0.00 H new ATOM 0 HB3 ASN A 66 7.883 8.199 -0.141 1.00 0.00 H new ATOM 0 HD21 ASN A 66 9.412 11.333 0.857 1.00 0.00 H new ATOM 0 HD22 ASN A 66 9.416 10.057 -0.365 1.00 0.00 H new TER 991 ASN A 66