USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 363 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 11 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 16 TYR OH : rot 30:sc= 1.01 USER MOD Single : A 1 ASP N :NH3+ -131:sc= 0.224 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0.722 K(o=0.72,f=-8.4!) USER MOD Single : A 12 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0909) USER MOD Single : A 15 LYS NZ :NH3+ -121:sc= 1.24 (180deg=0.631) USER MOD Single : A 18 SER OG : rot -113:sc= 1.27 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 80:sc= 1 USER MOD Single : A 33 ASN : amide:sc= -0.0553 K(o=-0.055,f=-1.1) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.184 USER MOD Single : A 40 ASN : amide:sc=-0.000843 K(o=-0.00084,f=-2.7!) USER MOD Single : A 47 TYR OH : rot -45:sc= 0.115 USER MOD Single : A 53 SER OG : rot 180:sc= -0.153 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -3.576 -5.537 11.939 1.00 0.00 N ATOM 2 CA ASP A 1 -4.668 -5.507 10.960 1.00 0.00 C ATOM 3 C ASP A 1 -5.251 -4.105 10.948 1.00 0.00 C ATOM 4 O ASP A 1 -4.665 -3.205 11.553 1.00 0.00 O ATOM 5 CB ASP A 1 -5.743 -6.559 11.304 1.00 0.00 C ATOM 6 CG ASP A 1 -6.588 -6.958 10.107 1.00 0.00 C ATOM 7 OD1 ASP A 1 -7.592 -6.271 9.813 1.00 0.00 O ATOM 8 OD2 ASP A 1 -6.267 -7.956 9.441 1.00 0.00 O ATOM 0 H1 ASP A 1 -2.734 -5.970 11.507 1.00 0.00 H new ATOM 0 H2 ASP A 1 -3.352 -4.567 12.239 1.00 0.00 H new ATOM 0 H3 ASP A 1 -3.867 -6.096 12.766 1.00 0.00 H new ATOM 0 HA ASP A 1 -4.290 -5.755 9.968 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -5.258 -7.446 11.711 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -6.393 -6.164 12.085 1.00 0.00 H new ATOM 15 N ARG A 2 -6.365 -3.919 10.257 1.00 0.00 N ATOM 16 CA ARG A 2 -7.097 -2.656 10.168 1.00 0.00 C ATOM 17 C ARG A 2 -6.231 -1.475 9.737 1.00 0.00 C ATOM 18 O ARG A 2 -6.226 -0.416 10.379 1.00 0.00 O ATOM 19 CB ARG A 2 -7.850 -2.362 11.462 1.00 0.00 C ATOM 20 CG ARG A 2 -9.297 -1.961 11.242 1.00 0.00 C ATOM 21 CD ARG A 2 -10.060 -1.918 12.547 1.00 0.00 C ATOM 22 NE ARG A 2 -10.026 -3.213 13.252 1.00 0.00 N ATOM 23 CZ ARG A 2 -10.195 -3.374 14.575 1.00 0.00 C ATOM 24 NH1 ARG A 2 -10.360 -2.320 15.353 1.00 0.00 N ATOM 25 NH2 ARG A 2 -10.151 -4.590 15.119 1.00 0.00 N ATOM 0 H ARG A 2 -6.804 -4.668 9.722 1.00 0.00 H new ATOM 0 HA ARG A 2 -7.828 -2.787 9.370 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.819 -3.245 12.100 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -7.337 -1.563 11.998 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -9.337 -0.983 10.763 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -9.773 -2.668 10.563 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -9.637 -1.145 13.189 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -11.095 -1.639 12.352 1.00 0.00 H new ATOM 0 HE ARG A 2 -9.862 -4.050 12.693 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -10.359 -1.383 14.950 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -10.488 -2.443 16.357 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.988 -5.407 14.530 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -10.280 -4.704 16.124 1.00 0.00 H new ATOM 39 N ILE A 3 -5.459 -1.683 8.704 1.00 0.00 N ATOM 40 CA ILE A 3 -4.720 -0.630 8.086 1.00 0.00 C ATOM 41 C ILE A 3 -5.607 -0.026 7.002 1.00 0.00 C ATOM 42 O ILE A 3 -5.986 -0.701 6.050 1.00 0.00 O ATOM 43 CB ILE A 3 -3.374 -1.166 7.493 1.00 0.00 C ATOM 44 CG1 ILE A 3 -2.635 -0.076 6.697 1.00 0.00 C ATOM 45 CG2 ILE A 3 -3.573 -2.447 6.666 1.00 0.00 C ATOM 46 CD1 ILE A 3 -1.259 -0.478 6.198 1.00 0.00 C ATOM 0 H ILE A 3 -5.329 -2.596 8.269 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.453 0.133 8.818 1.00 0.00 H new ATOM 0 HB ILE A 3 -2.739 -1.437 8.336 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.248 0.209 5.842 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.534 0.809 7.326 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.612 -2.781 6.275 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.998 -3.226 7.299 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.251 -2.243 5.837 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.814 0.352 5.649 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.624 -0.733 7.047 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.349 -1.342 5.540 1.00 0.00 H new ATOM 58 N CYS A 4 -5.975 1.220 7.141 1.00 0.00 N ATOM 59 CA CYS A 4 -6.906 1.796 6.221 1.00 0.00 C ATOM 60 C CYS A 4 -6.274 2.414 5.004 1.00 0.00 C ATOM 61 O CYS A 4 -6.876 3.202 4.281 1.00 0.00 O ATOM 62 CB CYS A 4 -7.920 2.661 6.920 1.00 0.00 C ATOM 63 SG CYS A 4 -9.086 1.688 7.946 1.00 0.00 S ATOM 0 H CYS A 4 -5.646 1.846 7.876 1.00 0.00 H new ATOM 0 HA CYS A 4 -7.472 0.967 5.796 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.403 3.384 7.551 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.481 3.229 6.178 1.00 0.00 H new ATOM 68 N THR A 5 -5.086 2.010 4.770 1.00 0.00 N ATOM 69 CA THR A 5 -4.391 2.335 3.584 1.00 0.00 C ATOM 70 C THR A 5 -4.706 1.221 2.591 1.00 0.00 C ATOM 71 O THR A 5 -4.768 0.041 2.976 1.00 0.00 O ATOM 72 CB THR A 5 -2.864 2.389 3.840 1.00 0.00 C ATOM 73 OG1 THR A 5 -2.604 3.155 5.032 1.00 0.00 O ATOM 74 CG2 THR A 5 -2.137 3.033 2.666 1.00 0.00 C ATOM 0 H THR A 5 -4.553 1.427 5.416 1.00 0.00 H new ATOM 0 HA THR A 5 -4.694 3.313 3.210 1.00 0.00 H new ATOM 0 HB THR A 5 -2.500 1.369 3.960 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.638 3.188 5.195 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.067 3.059 2.871 1.00 0.00 H new ATOM 0 HG22 THR A 5 -2.320 2.452 1.762 1.00 0.00 H new ATOM 0 HG23 THR A 5 -2.504 4.050 2.524 1.00 0.00 H new ATOM 82 N ASN A 6 -4.987 1.567 1.379 1.00 0.00 N ATOM 83 CA ASN A 6 -5.216 0.560 0.375 1.00 0.00 C ATOM 84 C ASN A 6 -4.195 0.722 -0.717 1.00 0.00 C ATOM 85 O ASN A 6 -3.610 1.794 -0.877 1.00 0.00 O ATOM 86 CB ASN A 6 -6.667 0.558 -0.172 1.00 0.00 C ATOM 87 CG ASN A 6 -7.022 1.742 -1.051 1.00 0.00 C ATOM 88 OD1 ASN A 6 -6.716 1.759 -2.232 1.00 0.00 O ATOM 89 ND2 ASN A 6 -7.703 2.705 -0.504 1.00 0.00 N ATOM 0 H ASN A 6 -5.065 2.530 1.053 1.00 0.00 H new ATOM 0 HA ASN A 6 -5.097 -0.419 0.839 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.823 -0.358 -0.742 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -7.357 0.531 0.671 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -7.997 3.504 -1.065 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.943 2.661 0.486 1.00 0.00 H new ATOM 96 N CYS A 7 -3.970 -0.328 -1.452 1.00 0.00 N ATOM 97 CA CYS A 7 -2.928 -0.355 -2.454 1.00 0.00 C ATOM 98 C CYS A 7 -3.412 0.232 -3.769 1.00 0.00 C ATOM 99 O CYS A 7 -2.610 0.607 -4.620 1.00 0.00 O ATOM 100 CB CYS A 7 -2.458 -1.783 -2.655 1.00 0.00 C ATOM 101 SG CYS A 7 -0.829 -1.959 -3.432 1.00 0.00 S ATOM 0 H CYS A 7 -4.502 -1.195 -1.378 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.096 0.257 -2.106 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.436 -2.281 -1.686 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.193 -2.308 -3.266 1.00 0.00 H new ATOM 106 N CYS A 8 -4.714 0.334 -3.922 1.00 0.00 N ATOM 107 CA CYS A 8 -5.297 0.878 -5.117 1.00 0.00 C ATOM 108 C CYS A 8 -4.969 2.370 -5.195 1.00 0.00 C ATOM 109 O CYS A 8 -4.544 2.860 -6.211 1.00 0.00 O ATOM 110 CB CYS A 8 -6.800 0.631 -5.110 1.00 0.00 C ATOM 111 SG CYS A 8 -7.569 0.551 -6.758 1.00 0.00 S ATOM 0 H CYS A 8 -5.393 0.041 -3.219 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.885 0.389 -6.000 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.998 -0.304 -4.587 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.282 1.424 -4.538 1.00 0.00 H new ATOM 116 N ALA A 9 -5.142 3.072 -4.094 1.00 0.00 N ATOM 117 CA ALA A 9 -4.739 4.471 -3.995 1.00 0.00 C ATOM 118 C ALA A 9 -3.294 4.557 -3.454 1.00 0.00 C ATOM 119 O ALA A 9 -2.869 5.592 -2.912 1.00 0.00 O ATOM 120 CB ALA A 9 -5.695 5.226 -3.080 1.00 0.00 C ATOM 0 H ALA A 9 -5.563 2.697 -3.244 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.774 4.928 -4.984 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.386 6.269 -3.012 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.705 5.172 -3.485 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.678 4.777 -2.087 1.00 0.00 H new ATOM 126 N GLY A 10 -2.552 3.475 -3.623 1.00 0.00 N ATOM 127 CA GLY A 10 -1.249 3.354 -3.037 1.00 0.00 C ATOM 128 C GLY A 10 -0.158 4.089 -3.769 1.00 0.00 C ATOM 129 O GLY A 10 -0.202 4.271 -4.997 1.00 0.00 O ATOM 0 H GLY A 10 -2.844 2.665 -4.170 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.291 3.722 -2.012 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.985 2.298 -2.986 1.00 0.00 H new ATOM 133 N THR A 11 0.831 4.448 -3.013 1.00 0.00 N ATOM 134 CA THR A 11 1.980 5.175 -3.462 1.00 0.00 C ATOM 135 C THR A 11 2.965 4.233 -4.158 1.00 0.00 C ATOM 136 O THR A 11 3.513 3.317 -3.521 1.00 0.00 O ATOM 137 CB THR A 11 2.675 5.799 -2.231 1.00 0.00 C ATOM 138 OG1 THR A 11 1.689 6.432 -1.386 1.00 0.00 O ATOM 139 CG2 THR A 11 3.731 6.816 -2.642 1.00 0.00 C ATOM 0 H THR A 11 0.862 4.232 -2.017 1.00 0.00 H new ATOM 0 HA THR A 11 1.668 5.947 -4.165 1.00 0.00 H new ATOM 0 HB THR A 11 3.174 5.000 -1.683 1.00 0.00 H new ATOM 0 HG1 THR A 11 2.132 6.826 -0.605 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.199 7.235 -1.751 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.489 6.327 -3.254 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.262 7.616 -3.215 1.00 0.00 H new ATOM 147 N LYS A 12 3.163 4.426 -5.455 1.00 0.00 N ATOM 148 CA LYS A 12 4.138 3.643 -6.189 1.00 0.00 C ATOM 149 C LYS A 12 5.527 3.957 -5.657 1.00 0.00 C ATOM 150 O LYS A 12 5.917 5.129 -5.543 1.00 0.00 O ATOM 151 CB LYS A 12 4.051 3.908 -7.698 1.00 0.00 C ATOM 152 CG LYS A 12 4.099 2.645 -8.553 1.00 0.00 C ATOM 153 CD LYS A 12 5.521 2.140 -8.753 1.00 0.00 C ATOM 154 CE LYS A 12 5.560 0.643 -9.055 1.00 0.00 C ATOM 155 NZ LYS A 12 4.635 0.248 -10.137 1.00 0.00 N ATOM 0 H LYS A 12 2.662 5.116 -6.015 1.00 0.00 H new ATOM 0 HA LYS A 12 3.925 2.584 -6.042 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.125 4.443 -7.910 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.872 4.563 -7.989 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.501 1.865 -8.080 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.647 2.848 -9.524 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.988 2.687 -9.572 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.108 2.344 -7.857 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.576 0.360 -9.332 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.310 0.089 -8.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.846 -0.725 -10.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.655 0.299 -9.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.751 0.892 -10.945 1.00 0.00 H new ATOM 169 N GLY A 13 6.243 2.930 -5.302 1.00 0.00 N ATOM 170 CA GLY A 13 7.545 3.101 -4.708 1.00 0.00 C ATOM 171 C GLY A 13 7.531 2.634 -3.276 1.00 0.00 C ATOM 172 O GLY A 13 8.568 2.534 -2.626 1.00 0.00 O ATOM 0 H GLY A 13 5.949 1.960 -5.412 1.00 0.00 H new ATOM 0 HA2 GLY A 13 8.287 2.538 -5.274 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.838 4.150 -4.753 1.00 0.00 H new ATOM 176 N CYS A 14 6.348 2.370 -2.782 1.00 0.00 N ATOM 177 CA CYS A 14 6.172 1.842 -1.459 1.00 0.00 C ATOM 178 C CYS A 14 5.807 0.391 -1.568 1.00 0.00 C ATOM 179 O CYS A 14 4.881 0.036 -2.287 1.00 0.00 O ATOM 180 CB CYS A 14 5.084 2.602 -0.704 1.00 0.00 C ATOM 181 SG CYS A 14 5.628 4.190 0.001 1.00 0.00 S ATOM 0 H CYS A 14 5.477 2.517 -3.292 1.00 0.00 H new ATOM 0 HA CYS A 14 7.102 1.955 -0.901 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.250 2.786 -1.381 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.708 1.970 0.101 1.00 0.00 H new ATOM 186 N LYS A 15 6.522 -0.444 -0.878 1.00 0.00 N ATOM 187 CA LYS A 15 6.285 -1.853 -0.935 1.00 0.00 C ATOM 188 C LYS A 15 5.187 -2.194 0.052 1.00 0.00 C ATOM 189 O LYS A 15 5.453 -2.347 1.250 1.00 0.00 O ATOM 190 CB LYS A 15 7.567 -2.654 -0.577 1.00 0.00 C ATOM 191 CG LYS A 15 8.891 -2.053 -1.073 1.00 0.00 C ATOM 192 CD LYS A 15 9.067 -2.143 -2.584 1.00 0.00 C ATOM 193 CE LYS A 15 9.376 -3.563 -3.044 1.00 0.00 C ATOM 194 NZ LYS A 15 9.665 -3.623 -4.493 1.00 0.00 N ATOM 0 H LYS A 15 7.285 -0.168 -0.260 1.00 0.00 H new ATOM 0 HA LYS A 15 5.992 -2.122 -1.950 1.00 0.00 H new ATOM 0 HB2 LYS A 15 7.619 -2.755 0.507 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.470 -3.660 -0.986 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.943 -1.007 -0.770 1.00 0.00 H new ATOM 0 HG3 LYS A 15 9.720 -2.567 -0.587 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.159 -1.793 -3.075 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.874 -1.479 -2.894 1.00 0.00 H new ATOM 0 HE2 LYS A 15 10.231 -3.947 -2.487 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.530 -4.211 -2.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 8.988 -4.262 -4.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.579 -2.671 -4.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 10.632 -3.978 -4.640 1.00 0.00 H new ATOM 208 N TYR A 16 3.961 -2.237 -0.421 1.00 0.00 N ATOM 209 CA TYR A 16 2.855 -2.644 0.410 1.00 0.00 C ATOM 210 C TYR A 16 2.996 -4.123 0.603 1.00 0.00 C ATOM 211 O TYR A 16 2.871 -4.919 -0.341 1.00 0.00 O ATOM 212 CB TYR A 16 1.510 -2.253 -0.205 1.00 0.00 C ATOM 213 CG TYR A 16 1.306 -0.752 -0.265 1.00 0.00 C ATOM 214 CD1 TYR A 16 0.771 -0.057 0.814 1.00 0.00 C ATOM 215 CD2 TYR A 16 1.661 -0.031 -1.393 1.00 0.00 C ATOM 216 CE1 TYR A 16 0.596 1.316 0.763 1.00 0.00 C ATOM 217 CE2 TYR A 16 1.494 1.334 -1.451 1.00 0.00 C ATOM 218 CZ TYR A 16 0.962 2.005 -0.373 1.00 0.00 C ATOM 219 OH TYR A 16 0.789 3.378 -0.443 1.00 0.00 O ATOM 0 H TYR A 16 3.707 -1.994 -1.379 1.00 0.00 H new ATOM 0 HA TYR A 16 2.876 -2.134 1.373 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.443 -2.665 -1.212 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.705 -2.702 0.377 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.487 -0.596 1.706 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.077 -0.550 -2.244 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.176 1.843 1.607 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.780 1.877 -2.340 1.00 0.00 H new ATOM 0 HH TYR A 16 0.866 3.764 0.455 1.00 0.00 H new ATOM 229 N PHE A 17 3.300 -4.475 1.796 1.00 0.00 N ATOM 230 CA PHE A 17 3.775 -5.767 2.113 1.00 0.00 C ATOM 231 C PHE A 17 3.202 -6.272 3.425 1.00 0.00 C ATOM 232 O PHE A 17 2.794 -5.498 4.298 1.00 0.00 O ATOM 233 CB PHE A 17 5.313 -5.637 2.055 1.00 0.00 C ATOM 234 CG PHE A 17 6.179 -6.439 2.958 1.00 0.00 C ATOM 235 CD1 PHE A 17 6.488 -7.758 2.712 1.00 0.00 C ATOM 236 CD2 PHE A 17 6.753 -5.811 4.032 1.00 0.00 C ATOM 237 CE1 PHE A 17 7.352 -8.432 3.554 1.00 0.00 C ATOM 238 CE2 PHE A 17 7.613 -6.459 4.858 1.00 0.00 C ATOM 239 CZ PHE A 17 7.918 -7.768 4.630 1.00 0.00 C ATOM 0 H PHE A 17 3.223 -3.854 2.601 1.00 0.00 H new ATOM 0 HA PHE A 17 3.448 -6.538 1.416 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.616 -5.867 1.033 1.00 0.00 H new ATOM 0 HB3 PHE A 17 5.553 -4.588 2.230 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.056 -8.265 1.862 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.515 -4.775 4.226 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.585 -9.471 3.374 1.00 0.00 H new ATOM 0 HE2 PHE A 17 8.055 -5.938 5.695 1.00 0.00 H new ATOM 0 HZ PHE A 17 8.600 -8.287 5.287 1.00 0.00 H new ATOM 249 N SER A 18 3.098 -7.559 3.513 1.00 0.00 N ATOM 250 CA SER A 18 2.546 -8.224 4.645 1.00 0.00 C ATOM 251 C SER A 18 3.668 -8.683 5.562 1.00 0.00 C ATOM 252 O SER A 18 4.675 -9.230 5.094 1.00 0.00 O ATOM 253 CB SER A 18 1.703 -9.407 4.167 1.00 0.00 C ATOM 254 OG SER A 18 1.155 -10.137 5.249 1.00 0.00 O ATOM 0 H SER A 18 3.405 -8.194 2.776 1.00 0.00 H new ATOM 0 HA SER A 18 1.905 -7.545 5.207 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.897 -9.044 3.529 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.319 -10.069 3.558 1.00 0.00 H new ATOM 0 HG SER A 18 1.557 -11.031 5.278 1.00 0.00 H new ATOM 260 N ASP A 19 3.453 -8.524 6.871 1.00 0.00 N ATOM 261 CA ASP A 19 4.462 -8.810 7.907 1.00 0.00 C ATOM 262 C ASP A 19 4.761 -10.295 8.048 1.00 0.00 C ATOM 263 O ASP A 19 5.632 -10.694 8.821 1.00 0.00 O ATOM 264 CB ASP A 19 4.078 -8.200 9.278 1.00 0.00 C ATOM 265 CG ASP A 19 2.900 -8.861 9.969 1.00 0.00 C ATOM 266 OD1 ASP A 19 3.092 -9.842 10.702 1.00 0.00 O ATOM 267 OD2 ASP A 19 1.763 -8.371 9.829 1.00 0.00 O ATOM 0 H ASP A 19 2.567 -8.190 7.250 1.00 0.00 H new ATOM 0 HA ASP A 19 5.377 -8.327 7.565 1.00 0.00 H new ATOM 0 HB2 ASP A 19 4.944 -8.255 9.938 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.851 -7.143 9.137 1.00 0.00 H new ATOM 272 N ASP A 20 4.044 -11.103 7.300 1.00 0.00 N ATOM 273 CA ASP A 20 4.282 -12.532 7.272 1.00 0.00 C ATOM 274 C ASP A 20 5.407 -12.851 6.280 1.00 0.00 C ATOM 275 O ASP A 20 5.897 -13.984 6.218 1.00 0.00 O ATOM 276 CB ASP A 20 2.996 -13.312 6.916 1.00 0.00 C ATOM 277 CG ASP A 20 2.752 -13.449 5.427 1.00 0.00 C ATOM 278 OD1 ASP A 20 2.468 -12.434 4.755 1.00 0.00 O ATOM 279 OD2 ASP A 20 2.820 -14.578 4.903 1.00 0.00 O ATOM 0 H ASP A 20 3.283 -10.792 6.696 1.00 0.00 H new ATOM 0 HA ASP A 20 4.587 -12.850 8.269 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.052 -14.307 7.358 1.00 0.00 H new ATOM 0 HB3 ASP A 20 2.141 -12.810 7.369 1.00 0.00 H new ATOM 284 N GLY A 21 5.815 -11.841 5.518 1.00 0.00 N ATOM 285 CA GLY A 21 6.899 -12.006 4.575 1.00 0.00 C ATOM 286 C GLY A 21 6.429 -12.054 3.141 1.00 0.00 C ATOM 287 O GLY A 21 7.118 -12.598 2.267 1.00 0.00 O ATOM 0 H GLY A 21 5.409 -10.906 5.540 1.00 0.00 H new ATOM 0 HA2 GLY A 21 7.605 -11.184 4.693 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.438 -12.925 4.806 1.00 0.00 H new ATOM 291 N THR A 22 5.290 -11.463 2.875 1.00 0.00 N ATOM 292 CA THR A 22 4.729 -11.504 1.549 1.00 0.00 C ATOM 293 C THR A 22 4.512 -10.097 0.983 1.00 0.00 C ATOM 294 O THR A 22 3.733 -9.311 1.530 1.00 0.00 O ATOM 295 CB THR A 22 3.391 -12.259 1.572 1.00 0.00 C ATOM 296 OG1 THR A 22 3.535 -13.460 2.355 1.00 0.00 O ATOM 297 CG2 THR A 22 2.940 -12.621 0.165 1.00 0.00 C ATOM 0 H THR A 22 4.735 -10.949 3.559 1.00 0.00 H new ATOM 0 HA THR A 22 5.438 -12.023 0.904 1.00 0.00 H new ATOM 0 HB THR A 22 2.636 -11.610 2.016 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.682 -13.943 2.373 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.991 -13.154 0.213 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.816 -11.711 -0.423 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.690 -13.257 -0.305 1.00 0.00 H new ATOM 305 N PHE A 23 5.233 -9.772 -0.067 1.00 0.00 N ATOM 306 CA PHE A 23 5.053 -8.522 -0.771 1.00 0.00 C ATOM 307 C PHE A 23 3.762 -8.594 -1.569 1.00 0.00 C ATOM 308 O PHE A 23 3.523 -9.569 -2.303 1.00 0.00 O ATOM 309 CB PHE A 23 6.250 -8.256 -1.695 1.00 0.00 C ATOM 310 CG PHE A 23 6.076 -7.087 -2.622 1.00 0.00 C ATOM 311 CD1 PHE A 23 6.168 -5.794 -2.153 1.00 0.00 C ATOM 312 CD2 PHE A 23 5.820 -7.289 -3.966 1.00 0.00 C ATOM 313 CE1 PHE A 23 6.008 -4.726 -3.006 1.00 0.00 C ATOM 314 CE2 PHE A 23 5.659 -6.223 -4.821 1.00 0.00 C ATOM 315 CZ PHE A 23 5.754 -4.942 -4.340 1.00 0.00 C ATOM 0 H PHE A 23 5.962 -10.369 -0.458 1.00 0.00 H new ATOM 0 HA PHE A 23 4.992 -7.700 -0.058 1.00 0.00 H new ATOM 0 HB2 PHE A 23 7.135 -8.088 -1.082 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.439 -9.150 -2.290 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.368 -5.617 -1.106 1.00 0.00 H new ATOM 0 HD2 PHE A 23 5.746 -8.296 -4.349 1.00 0.00 H new ATOM 0 HE1 PHE A 23 6.082 -3.717 -2.627 1.00 0.00 H new ATOM 0 HE2 PHE A 23 5.458 -6.395 -5.868 1.00 0.00 H new ATOM 0 HZ PHE A 23 5.629 -4.103 -5.009 1.00 0.00 H new ATOM 325 N VAL A 24 2.947 -7.583 -1.434 1.00 0.00 N ATOM 326 CA VAL A 24 1.652 -7.570 -2.055 1.00 0.00 C ATOM 327 C VAL A 24 1.678 -6.760 -3.358 1.00 0.00 C ATOM 328 O VAL A 24 1.450 -7.302 -4.444 1.00 0.00 O ATOM 329 CB VAL A 24 0.585 -6.989 -1.083 1.00 0.00 C ATOM 330 CG1 VAL A 24 -0.803 -7.156 -1.640 1.00 0.00 C ATOM 331 CG2 VAL A 24 0.684 -7.643 0.292 1.00 0.00 C ATOM 0 H VAL A 24 3.162 -6.747 -0.891 1.00 0.00 H new ATOM 0 HA VAL A 24 1.384 -8.599 -2.295 1.00 0.00 H new ATOM 0 HB VAL A 24 0.785 -5.923 -0.974 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.528 -6.741 -0.940 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.878 -6.632 -2.593 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.009 -8.216 -1.791 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.073 -7.219 0.952 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.522 -8.717 0.197 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.674 -7.461 0.711 1.00 0.00 H new ATOM 341 N CYS A 25 1.977 -5.489 -3.254 1.00 0.00 N ATOM 342 CA CYS A 25 1.986 -4.609 -4.409 1.00 0.00 C ATOM 343 C CYS A 25 2.756 -3.350 -4.084 1.00 0.00 C ATOM 344 O CYS A 25 2.898 -2.994 -2.923 1.00 0.00 O ATOM 345 CB CYS A 25 0.550 -4.265 -4.815 1.00 0.00 C ATOM 346 SG CYS A 25 -0.556 -3.959 -3.406 1.00 0.00 S ATOM 0 H CYS A 25 2.220 -5.032 -2.375 1.00 0.00 H new ATOM 0 HA CYS A 25 2.472 -5.115 -5.243 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.564 -3.381 -5.453 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.145 -5.082 -5.412 1.00 0.00 H new ATOM 351 N GLU A 26 3.278 -2.698 -5.083 1.00 0.00 N ATOM 352 CA GLU A 26 4.046 -1.495 -4.873 1.00 0.00 C ATOM 353 C GLU A 26 3.221 -0.264 -5.241 1.00 0.00 C ATOM 354 O GLU A 26 3.693 0.648 -5.927 1.00 0.00 O ATOM 355 CB GLU A 26 5.342 -1.551 -5.669 1.00 0.00 C ATOM 356 CG GLU A 26 6.437 -0.665 -5.120 1.00 0.00 C ATOM 357 CD GLU A 26 7.675 -0.732 -5.943 1.00 0.00 C ATOM 358 OE1 GLU A 26 8.519 -1.594 -5.692 1.00 0.00 O ATOM 359 OE2 GLU A 26 7.824 0.065 -6.869 1.00 0.00 O ATOM 0 H GLU A 26 3.187 -2.978 -6.059 1.00 0.00 H new ATOM 0 HA GLU A 26 4.303 -1.420 -3.816 1.00 0.00 H new ATOM 0 HB2 GLU A 26 5.699 -2.581 -5.692 1.00 0.00 H new ATOM 0 HB3 GLU A 26 5.137 -1.262 -6.700 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.084 0.365 -5.080 1.00 0.00 H new ATOM 0 HG3 GLU A 26 6.666 -0.963 -4.097 1.00 0.00 H new ATOM 366 N GLY A 27 1.987 -0.259 -4.800 1.00 0.00 N ATOM 367 CA GLY A 27 1.112 0.858 -5.043 1.00 0.00 C ATOM 368 C GLY A 27 0.535 0.858 -6.435 1.00 0.00 C ATOM 369 O GLY A 27 0.552 -0.169 -7.139 1.00 0.00 O ATOM 0 H GLY A 27 1.566 -1.021 -4.268 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.298 0.840 -4.318 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.662 1.785 -4.883 1.00 0.00 H new ATOM 373 N GLU A 28 0.032 1.989 -6.833 1.00 0.00 N ATOM 374 CA GLU A 28 -0.575 2.155 -8.127 1.00 0.00 C ATOM 375 C GLU A 28 0.279 3.081 -8.989 1.00 0.00 C ATOM 376 O GLU A 28 0.922 2.645 -9.938 1.00 0.00 O ATOM 377 CB GLU A 28 -2.014 2.690 -7.934 1.00 0.00 C ATOM 378 CG GLU A 28 -2.665 3.392 -9.126 1.00 0.00 C ATOM 379 CD GLU A 28 -2.639 2.590 -10.391 1.00 0.00 C ATOM 380 OE1 GLU A 28 -3.142 1.458 -10.406 1.00 0.00 O ATOM 381 OE2 GLU A 28 -2.116 3.096 -11.405 1.00 0.00 O ATOM 0 H GLU A 28 0.030 2.835 -6.263 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.634 1.201 -8.651 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.650 1.853 -7.647 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -2.006 3.386 -7.095 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -3.700 3.626 -8.877 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -2.157 4.341 -9.298 1.00 0.00 H new ATOM 388 N SER A 29 0.304 4.329 -8.637 1.00 0.00 N ATOM 389 CA SER A 29 1.002 5.319 -9.352 1.00 0.00 C ATOM 390 C SER A 29 1.557 6.311 -8.349 1.00 0.00 C ATOM 391 O SER A 29 1.571 6.025 -7.139 1.00 0.00 O ATOM 392 CB SER A 29 0.018 6.005 -10.290 1.00 0.00 C ATOM 393 OG SER A 29 -0.292 5.195 -11.426 1.00 0.00 O ATOM 0 H SER A 29 -0.182 4.685 -7.814 1.00 0.00 H new ATOM 0 HA SER A 29 1.820 4.896 -9.936 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.899 6.235 -9.748 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.437 6.954 -10.625 1.00 0.00 H new ATOM 0 HG SER A 29 -0.959 4.522 -11.176 1.00 0.00 H new ATOM 399 N ASP A 30 2.003 7.443 -8.814 1.00 0.00 N ATOM 400 CA ASP A 30 2.469 8.470 -7.920 1.00 0.00 C ATOM 401 C ASP A 30 1.246 9.177 -7.374 1.00 0.00 C ATOM 402 O ASP A 30 0.337 9.493 -8.137 1.00 0.00 O ATOM 403 CB ASP A 30 3.367 9.475 -8.654 1.00 0.00 C ATOM 404 CG ASP A 30 3.920 10.536 -7.723 1.00 0.00 C ATOM 405 OD1 ASP A 30 3.236 11.547 -7.459 1.00 0.00 O ATOM 406 OD2 ASP A 30 5.047 10.376 -7.219 1.00 0.00 O ATOM 0 H ASP A 30 2.055 7.680 -9.805 1.00 0.00 H new ATOM 0 HA ASP A 30 3.061 8.028 -7.119 1.00 0.00 H new ATOM 0 HB2 ASP A 30 4.193 8.944 -9.127 1.00 0.00 H new ATOM 0 HB3 ASP A 30 2.798 9.954 -9.451 1.00 0.00 H new ATOM 411 N PRO A 31 1.189 9.412 -6.049 1.00 0.00 N ATOM 412 CA PRO A 31 0.035 10.048 -5.383 1.00 0.00 C ATOM 413 C PRO A 31 -0.310 11.472 -5.880 1.00 0.00 C ATOM 414 O PRO A 31 -1.226 12.119 -5.334 1.00 0.00 O ATOM 415 CB PRO A 31 0.417 10.057 -3.899 1.00 0.00 C ATOM 416 CG PRO A 31 1.889 9.852 -3.873 1.00 0.00 C ATOM 417 CD PRO A 31 2.223 9.033 -5.079 1.00 0.00 C ATOM 0 HA PRO A 31 -0.875 9.490 -5.604 1.00 0.00 H new ATOM 0 HB2 PRO A 31 0.143 11.001 -3.428 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -0.100 9.267 -3.355 1.00 0.00 H new ATOM 0 HG2 PRO A 31 2.414 10.807 -3.894 1.00 0.00 H new ATOM 0 HG3 PRO A 31 2.194 9.341 -2.960 1.00 0.00 H new ATOM 0 HD2 PRO A 31 3.223 9.256 -5.451 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.195 7.966 -4.859 1.00 0.00 H new ATOM 425 N ARG A 32 0.434 11.977 -6.872 1.00 0.00 N ATOM 426 CA ARG A 32 0.085 13.214 -7.530 1.00 0.00 C ATOM 427 C ARG A 32 -1.269 13.030 -8.179 1.00 0.00 C ATOM 428 O ARG A 32 -2.146 13.881 -8.054 1.00 0.00 O ATOM 429 CB ARG A 32 1.127 13.599 -8.584 1.00 0.00 C ATOM 430 CG ARG A 32 1.962 14.806 -8.202 1.00 0.00 C ATOM 431 CD ARG A 32 1.136 16.083 -8.228 1.00 0.00 C ATOM 432 NE ARG A 32 0.856 16.533 -9.599 1.00 0.00 N ATOM 433 CZ ARG A 32 -0.280 17.133 -10.001 1.00 0.00 C ATOM 434 NH1 ARG A 32 -1.310 17.248 -9.166 1.00 0.00 N ATOM 435 NH2 ARG A 32 -0.394 17.585 -11.242 1.00 0.00 N ATOM 0 H ARG A 32 1.282 11.536 -7.228 1.00 0.00 H new ATOM 0 HA ARG A 32 0.055 14.020 -6.797 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.789 12.750 -8.755 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.619 13.803 -9.527 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.379 14.661 -7.206 1.00 0.00 H new ATOM 0 HG3 ARG A 32 2.803 14.901 -8.889 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.196 15.917 -7.702 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.667 16.869 -7.690 1.00 0.00 H new ATOM 0 HE ARG A 32 1.580 16.378 -10.301 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.241 16.881 -8.217 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.169 17.703 -9.475 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.381 17.479 -11.897 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.257 18.039 -11.542 1.00 0.00 H new ATOM 449 N ASN A 33 -1.428 11.933 -8.894 1.00 0.00 N ATOM 450 CA ASN A 33 -2.717 11.569 -9.423 1.00 0.00 C ATOM 451 C ASN A 33 -3.423 10.662 -8.415 1.00 0.00 C ATOM 452 O ASN A 33 -2.911 9.601 -8.052 1.00 0.00 O ATOM 453 CB ASN A 33 -2.648 10.943 -10.853 1.00 0.00 C ATOM 454 CG ASN A 33 -2.079 9.526 -10.931 1.00 0.00 C ATOM 455 OD1 ASN A 33 -0.867 9.335 -11.043 1.00 0.00 O ATOM 456 ND2 ASN A 33 -2.940 8.533 -10.932 1.00 0.00 N ATOM 0 H ASN A 33 -0.676 11.281 -9.119 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.303 12.478 -9.560 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.653 10.935 -11.275 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -2.043 11.593 -11.485 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -2.611 7.572 -11.027 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -3.938 8.723 -10.837 1.00 0.00 H new ATOM 463 N PRO A 34 -4.557 11.088 -7.882 1.00 0.00 N ATOM 464 CA PRO A 34 -5.290 10.290 -6.928 1.00 0.00 C ATOM 465 C PRO A 34 -6.047 9.164 -7.622 1.00 0.00 C ATOM 466 O PRO A 34 -6.835 9.403 -8.537 1.00 0.00 O ATOM 467 CB PRO A 34 -6.258 11.284 -6.279 1.00 0.00 C ATOM 468 CG PRO A 34 -6.427 12.385 -7.272 1.00 0.00 C ATOM 469 CD PRO A 34 -5.210 12.378 -8.160 1.00 0.00 C ATOM 0 HA PRO A 34 -4.639 9.804 -6.201 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -7.213 10.810 -6.053 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -5.859 11.663 -5.338 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -7.333 12.236 -7.860 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -6.529 13.346 -6.767 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -5.485 12.465 -9.211 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -4.549 13.214 -7.933 1.00 0.00 H new ATOM 477 N LYS A 35 -5.766 7.946 -7.244 1.00 0.00 N ATOM 478 CA LYS A 35 -6.472 6.825 -7.803 1.00 0.00 C ATOM 479 C LYS A 35 -7.722 6.597 -6.996 1.00 0.00 C ATOM 480 O LYS A 35 -7.663 6.328 -5.791 1.00 0.00 O ATOM 481 CB LYS A 35 -5.607 5.574 -7.805 1.00 0.00 C ATOM 482 CG LYS A 35 -6.231 4.357 -8.496 1.00 0.00 C ATOM 483 CD LYS A 35 -6.082 4.406 -10.011 1.00 0.00 C ATOM 484 CE LYS A 35 -7.336 4.916 -10.699 1.00 0.00 C ATOM 485 NZ LYS A 35 -7.150 5.011 -12.152 1.00 0.00 N ATOM 0 H LYS A 35 -5.055 7.705 -6.553 1.00 0.00 H new ATOM 0 HA LYS A 35 -6.729 7.043 -8.839 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.661 5.805 -8.294 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.376 5.309 -6.773 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.763 3.449 -8.117 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -7.289 4.301 -8.240 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.241 5.049 -10.270 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.847 3.409 -10.383 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -8.170 4.249 -10.480 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -7.599 5.896 -10.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -8.025 5.362 -12.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -6.370 5.667 -12.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.923 4.071 -12.535 1.00 0.00 H new ATOM 499 N ALA A 36 -8.830 6.762 -7.633 1.00 0.00 N ATOM 500 CA ALA A 36 -10.106 6.591 -7.003 1.00 0.00 C ATOM 501 C ALA A 36 -10.487 5.128 -6.974 1.00 0.00 C ATOM 502 O ALA A 36 -10.700 4.496 -8.027 1.00 0.00 O ATOM 503 CB ALA A 36 -11.172 7.428 -7.694 1.00 0.00 C ATOM 0 H ALA A 36 -8.883 7.023 -8.618 1.00 0.00 H new ATOM 0 HA ALA A 36 -10.033 6.942 -5.974 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -12.130 7.280 -7.196 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -10.896 8.481 -7.644 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.254 7.123 -8.737 1.00 0.00 H new ATOM 509 N CYS A 37 -10.534 4.595 -5.794 1.00 0.00 N ATOM 510 CA CYS A 37 -10.898 3.225 -5.557 1.00 0.00 C ATOM 511 C CYS A 37 -11.726 3.183 -4.291 1.00 0.00 C ATOM 512 O CYS A 37 -11.981 4.239 -3.699 1.00 0.00 O ATOM 513 CB CYS A 37 -9.641 2.347 -5.418 1.00 0.00 C ATOM 514 SG CYS A 37 -8.583 2.299 -6.913 1.00 0.00 S ATOM 0 H CYS A 37 -10.315 5.111 -4.942 1.00 0.00 H new ATOM 0 HA CYS A 37 -11.473 2.834 -6.396 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -9.048 2.713 -4.580 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -9.948 1.330 -5.172 1.00 0.00 H new ATOM 519 N THR A 38 -12.126 2.010 -3.865 1.00 0.00 N ATOM 520 CA THR A 38 -12.927 1.848 -2.684 1.00 0.00 C ATOM 521 C THR A 38 -12.136 2.276 -1.427 1.00 0.00 C ATOM 522 O THR A 38 -10.891 2.270 -1.423 1.00 0.00 O ATOM 523 CB THR A 38 -13.363 0.377 -2.584 1.00 0.00 C ATOM 524 OG1 THR A 38 -12.783 -0.354 -3.692 1.00 0.00 O ATOM 525 CG2 THR A 38 -14.878 0.258 -2.667 1.00 0.00 C ATOM 0 H THR A 38 -11.900 1.134 -4.336 1.00 0.00 H new ATOM 0 HA THR A 38 -13.809 2.485 -2.747 1.00 0.00 H new ATOM 0 HB THR A 38 -13.027 -0.027 -1.629 1.00 0.00 H new ATOM 0 HG1 THR A 38 -13.052 -1.295 -3.640 1.00 0.00 H new ATOM 0 HG21 THR A 38 -15.165 -0.791 -2.594 1.00 0.00 H new ATOM 0 HG22 THR A 38 -15.332 0.816 -1.848 1.00 0.00 H new ATOM 0 HG23 THR A 38 -15.223 0.664 -3.618 1.00 0.00 H new ATOM 533 N LEU A 39 -12.843 2.617 -0.375 1.00 0.00 N ATOM 534 CA LEU A 39 -12.242 3.126 0.849 1.00 0.00 C ATOM 535 C LEU A 39 -12.072 1.999 1.845 1.00 0.00 C ATOM 536 O LEU A 39 -12.198 2.178 3.062 1.00 0.00 O ATOM 537 CB LEU A 39 -13.100 4.263 1.460 1.00 0.00 C ATOM 538 CG LEU A 39 -12.997 5.660 0.808 1.00 0.00 C ATOM 539 CD1 LEU A 39 -11.550 6.102 0.677 1.00 0.00 C ATOM 540 CD2 LEU A 39 -13.707 5.713 -0.541 1.00 0.00 C ATOM 0 H LEU A 39 -13.860 2.551 -0.338 1.00 0.00 H new ATOM 0 HA LEU A 39 -11.263 3.539 0.607 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -14.144 3.952 1.427 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -12.830 4.361 2.511 1.00 0.00 H new ATOM 0 HG LEU A 39 -13.506 6.359 1.471 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -11.511 7.088 0.215 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -11.092 6.146 1.665 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -11.007 5.389 0.057 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -13.610 6.713 -0.964 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -13.257 4.987 -1.218 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -14.763 5.477 -0.406 1.00 0.00 H new ATOM 552 N ASN A 40 -11.821 0.834 1.317 1.00 0.00 N ATOM 553 CA ASN A 40 -11.599 -0.345 2.120 1.00 0.00 C ATOM 554 C ASN A 40 -10.207 -0.335 2.681 1.00 0.00 C ATOM 555 O ASN A 40 -9.243 0.019 1.992 1.00 0.00 O ATOM 556 CB ASN A 40 -11.802 -1.637 1.315 1.00 0.00 C ATOM 557 CG ASN A 40 -13.255 -2.017 1.143 1.00 0.00 C ATOM 558 OD1 ASN A 40 -13.895 -1.649 0.159 1.00 0.00 O ATOM 559 ND2 ASN A 40 -13.791 -2.757 2.080 1.00 0.00 N ATOM 0 H ASN A 40 -11.763 0.670 0.312 1.00 0.00 H new ATOM 0 HA ASN A 40 -12.332 -0.325 2.927 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -11.347 -1.519 0.332 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -11.278 -2.453 1.813 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -14.767 -3.045 2.007 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -13.233 -3.046 2.884 1.00 0.00 H new ATOM 566 N CYS A 41 -10.103 -0.669 3.920 1.00 0.00 N ATOM 567 CA CYS A 41 -8.833 -0.815 4.564 1.00 0.00 C ATOM 568 C CYS A 41 -8.284 -2.143 4.077 1.00 0.00 C ATOM 569 O CYS A 41 -8.976 -3.151 4.195 1.00 0.00 O ATOM 570 CB CYS A 41 -9.068 -0.795 6.077 1.00 0.00 C ATOM 571 SG CYS A 41 -10.161 0.599 6.596 1.00 0.00 S ATOM 0 H CYS A 41 -10.903 -0.852 4.526 1.00 0.00 H new ATOM 0 HA CYS A 41 -8.123 -0.020 4.337 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -9.516 -1.740 6.386 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -8.110 -0.714 6.590 1.00 0.00 H new ATOM 576 N ASP A 42 -7.094 -2.154 3.484 1.00 0.00 N ATOM 577 CA ASP A 42 -6.624 -3.365 2.800 1.00 0.00 C ATOM 578 C ASP A 42 -5.974 -4.369 3.756 1.00 0.00 C ATOM 579 O ASP A 42 -4.817 -4.210 4.146 1.00 0.00 O ATOM 580 CB ASP A 42 -5.686 -3.029 1.629 1.00 0.00 C ATOM 581 CG ASP A 42 -5.774 -4.060 0.524 1.00 0.00 C ATOM 582 OD1 ASP A 42 -6.057 -5.238 0.825 1.00 0.00 O ATOM 583 OD2 ASP A 42 -5.612 -3.700 -0.681 1.00 0.00 O ATOM 0 H ASP A 42 -6.449 -1.364 3.459 1.00 0.00 H new ATOM 0 HA ASP A 42 -7.512 -3.847 2.391 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -5.940 -2.047 1.231 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -4.659 -2.971 1.991 1.00 0.00 H new ATOM 588 N PRO A 43 -6.688 -5.478 4.081 1.00 0.00 N ATOM 589 CA PRO A 43 -6.232 -6.455 5.064 1.00 0.00 C ATOM 590 C PRO A 43 -5.270 -7.463 4.452 1.00 0.00 C ATOM 591 O PRO A 43 -4.815 -8.409 5.120 1.00 0.00 O ATOM 592 CB PRO A 43 -7.527 -7.146 5.473 1.00 0.00 C ATOM 593 CG PRO A 43 -8.348 -7.147 4.228 1.00 0.00 C ATOM 594 CD PRO A 43 -7.974 -5.894 3.470 1.00 0.00 C ATOM 0 HA PRO A 43 -5.689 -5.998 5.891 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -7.343 -8.159 5.830 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.027 -6.610 6.280 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.147 -8.037 3.631 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -9.412 -7.155 4.464 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.865 -6.090 2.403 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -8.735 -5.121 3.576 1.00 0.00 H new ATOM 602 N ARG A 44 -4.988 -7.272 3.185 1.00 0.00 N ATOM 603 CA ARG A 44 -4.071 -8.105 2.456 1.00 0.00 C ATOM 604 C ARG A 44 -2.662 -7.602 2.737 1.00 0.00 C ATOM 605 O ARG A 44 -1.669 -8.340 2.613 1.00 0.00 O ATOM 606 CB ARG A 44 -4.397 -7.995 0.969 1.00 0.00 C ATOM 607 CG ARG A 44 -3.985 -9.178 0.115 1.00 0.00 C ATOM 608 CD ARG A 44 -4.643 -9.112 -1.269 1.00 0.00 C ATOM 609 NE ARG A 44 -3.968 -8.164 -2.191 1.00 0.00 N ATOM 610 CZ ARG A 44 -4.285 -6.843 -2.352 1.00 0.00 C ATOM 611 NH1 ARG A 44 -5.285 -6.301 -1.679 1.00 0.00 N ATOM 612 NH2 ARG A 44 -3.616 -6.107 -3.221 1.00 0.00 N ATOM 0 H ARG A 44 -5.397 -6.522 2.627 1.00 0.00 H new ATOM 0 HA ARG A 44 -4.150 -9.150 2.757 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -5.472 -7.850 0.862 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -3.914 -7.101 0.575 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -2.901 -9.192 0.006 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -4.267 -10.106 0.612 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -4.639 -10.107 -1.714 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -5.686 -8.818 -1.155 1.00 0.00 H new ATOM 0 HE ARG A 44 -3.200 -8.530 -2.754 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -5.830 -6.869 -1.031 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -5.511 -5.315 -1.808 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -2.865 -6.524 -3.771 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -3.851 -5.122 -3.343 1.00 0.00 H new ATOM 626 N ILE A 45 -2.602 -6.357 3.173 1.00 0.00 N ATOM 627 CA ILE A 45 -1.376 -5.655 3.456 1.00 0.00 C ATOM 628 C ILE A 45 -1.228 -5.504 4.960 1.00 0.00 C ATOM 629 O ILE A 45 -2.215 -5.516 5.689 1.00 0.00 O ATOM 630 CB ILE A 45 -1.424 -4.254 2.771 1.00 0.00 C ATOM 631 CG1 ILE A 45 -1.470 -4.442 1.276 1.00 0.00 C ATOM 632 CG2 ILE A 45 -0.230 -3.369 3.144 1.00 0.00 C ATOM 633 CD1 ILE A 45 -1.935 -3.223 0.520 1.00 0.00 C ATOM 0 H ILE A 45 -3.435 -5.794 3.343 1.00 0.00 H new ATOM 0 HA ILE A 45 -0.522 -6.211 3.069 1.00 0.00 H new ATOM 0 HB ILE A 45 -2.319 -3.743 3.126 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -0.476 -4.718 0.924 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -2.133 -5.275 1.045 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -0.318 -2.408 2.638 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -0.217 -3.212 4.222 1.00 0.00 H new ATOM 0 HG23 ILE A 45 0.695 -3.858 2.837 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -1.941 -3.438 -0.549 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -2.942 -2.957 0.842 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -1.259 -2.392 0.719 1.00 0.00 H new ATOM 645 N ALA A 46 -0.007 -5.415 5.414 1.00 0.00 N ATOM 646 CA ALA A 46 0.266 -5.206 6.819 1.00 0.00 C ATOM 647 C ALA A 46 0.727 -3.780 7.028 1.00 0.00 C ATOM 648 O ALA A 46 0.199 -3.062 7.874 1.00 0.00 O ATOM 649 CB ALA A 46 1.309 -6.179 7.320 1.00 0.00 C ATOM 0 H ALA A 46 0.825 -5.484 4.828 1.00 0.00 H new ATOM 0 HA ALA A 46 -0.647 -5.381 7.388 1.00 0.00 H new ATOM 0 HB1 ALA A 46 1.495 -6.000 8.379 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.951 -7.199 7.182 1.00 0.00 H new ATOM 0 HB3 ALA A 46 2.234 -6.041 6.761 1.00 0.00 H new ATOM 655 N TYR A 47 1.701 -3.375 6.235 1.00 0.00 N ATOM 656 CA TYR A 47 2.249 -2.037 6.275 1.00 0.00 C ATOM 657 C TYR A 47 2.942 -1.751 4.954 1.00 0.00 C ATOM 658 O TYR A 47 3.024 -2.637 4.087 1.00 0.00 O ATOM 659 CB TYR A 47 3.221 -1.846 7.475 1.00 0.00 C ATOM 660 CG TYR A 47 4.238 -2.958 7.683 1.00 0.00 C ATOM 661 CD1 TYR A 47 5.408 -3.013 6.942 1.00 0.00 C ATOM 662 CD2 TYR A 47 4.023 -3.946 8.632 1.00 0.00 C ATOM 663 CE1 TYR A 47 6.327 -4.022 7.136 1.00 0.00 C ATOM 664 CE2 TYR A 47 4.939 -4.956 8.831 1.00 0.00 C ATOM 665 CZ TYR A 47 6.089 -4.990 8.080 1.00 0.00 C ATOM 666 OH TYR A 47 7.006 -6.009 8.267 1.00 0.00 O ATOM 0 H TYR A 47 2.138 -3.976 5.536 1.00 0.00 H new ATOM 0 HA TYR A 47 1.436 -1.326 6.421 1.00 0.00 H new ATOM 0 HB2 TYR A 47 3.759 -0.908 7.338 1.00 0.00 H new ATOM 0 HB3 TYR A 47 2.630 -1.744 8.385 1.00 0.00 H new ATOM 0 HD1 TYR A 47 5.603 -2.253 6.200 1.00 0.00 H new ATOM 0 HD2 TYR A 47 3.121 -3.923 9.226 1.00 0.00 H new ATOM 0 HE1 TYR A 47 7.232 -4.051 6.547 1.00 0.00 H new ATOM 0 HE2 TYR A 47 4.754 -5.718 9.574 1.00 0.00 H new ATOM 0 HH TYR A 47 7.287 -6.360 7.396 1.00 0.00 H new ATOM 676 N GLY A 48 3.415 -0.555 4.786 1.00 0.00 N ATOM 677 CA GLY A 48 4.079 -0.197 3.574 1.00 0.00 C ATOM 678 C GLY A 48 5.527 0.109 3.815 1.00 0.00 C ATOM 679 O GLY A 48 5.855 1.091 4.482 1.00 0.00 O ATOM 0 H GLY A 48 3.352 0.192 5.477 1.00 0.00 H new ATOM 0 HA2 GLY A 48 3.992 -1.012 2.855 1.00 0.00 H new ATOM 0 HA3 GLY A 48 3.590 0.671 3.132 1.00 0.00 H new ATOM 683 N VAL A 49 6.393 -0.725 3.310 1.00 0.00 N ATOM 684 CA VAL A 49 7.809 -0.508 3.437 1.00 0.00 C ATOM 685 C VAL A 49 8.203 0.468 2.339 1.00 0.00 C ATOM 686 O VAL A 49 8.184 0.126 1.166 1.00 0.00 O ATOM 687 CB VAL A 49 8.616 -1.850 3.315 1.00 0.00 C ATOM 688 CG1 VAL A 49 10.108 -1.590 3.223 1.00 0.00 C ATOM 689 CG2 VAL A 49 8.331 -2.757 4.508 1.00 0.00 C ATOM 0 H VAL A 49 6.140 -1.571 2.800 1.00 0.00 H new ATOM 0 HA VAL A 49 8.044 -0.105 4.422 1.00 0.00 H new ATOM 0 HB VAL A 49 8.292 -2.344 2.399 1.00 0.00 H new ATOM 0 HG11 VAL A 49 10.638 -2.539 3.140 1.00 0.00 H new ATOM 0 HG12 VAL A 49 10.317 -0.979 2.345 1.00 0.00 H new ATOM 0 HG13 VAL A 49 10.442 -1.065 4.118 1.00 0.00 H new ATOM 0 HG21 VAL A 49 8.899 -3.682 4.406 1.00 0.00 H new ATOM 0 HG22 VAL A 49 8.624 -2.251 5.428 1.00 0.00 H new ATOM 0 HG23 VAL A 49 7.266 -2.987 4.544 1.00 0.00 H new ATOM 699 N CYS A 50 8.472 1.685 2.701 1.00 0.00 N ATOM 700 CA CYS A 50 8.780 2.691 1.720 1.00 0.00 C ATOM 701 C CYS A 50 10.262 3.015 1.712 1.00 0.00 C ATOM 702 O CYS A 50 10.738 3.799 2.546 1.00 0.00 O ATOM 703 CB CYS A 50 7.954 3.955 1.969 1.00 0.00 C ATOM 704 SG CYS A 50 6.139 3.698 1.906 1.00 0.00 S ATOM 0 H CYS A 50 8.486 2.010 3.668 1.00 0.00 H new ATOM 0 HA CYS A 50 8.519 2.293 0.739 1.00 0.00 H new ATOM 0 HB2 CYS A 50 8.218 4.360 2.946 1.00 0.00 H new ATOM 0 HB3 CYS A 50 8.228 4.706 1.228 1.00 0.00 H new ATOM 709 N PRO A 51 11.019 2.433 0.759 1.00 0.00 N ATOM 710 CA PRO A 51 12.448 2.673 0.616 1.00 0.00 C ATOM 711 C PRO A 51 12.675 4.013 -0.079 1.00 0.00 C ATOM 712 O PRO A 51 13.160 4.082 -1.216 1.00 0.00 O ATOM 713 CB PRO A 51 12.927 1.510 -0.287 1.00 0.00 C ATOM 714 CG PRO A 51 11.734 0.633 -0.484 1.00 0.00 C ATOM 715 CD PRO A 51 10.545 1.508 -0.270 1.00 0.00 C ATOM 0 HA PRO A 51 12.978 2.712 1.568 1.00 0.00 H new ATOM 0 HB2 PRO A 51 13.300 1.883 -1.241 1.00 0.00 H new ATOM 0 HB3 PRO A 51 13.743 0.961 0.182 1.00 0.00 H new ATOM 0 HG2 PRO A 51 11.727 0.202 -1.485 1.00 0.00 H new ATOM 0 HG3 PRO A 51 11.739 -0.198 0.221 1.00 0.00 H new ATOM 0 HD2 PRO A 51 10.254 2.029 -1.182 1.00 0.00 H new ATOM 0 HD3 PRO A 51 9.677 0.940 0.063 1.00 0.00 H new ATOM 723 N ARG A 52 12.313 5.054 0.599 1.00 0.00 N ATOM 724 CA ARG A 52 12.369 6.385 0.086 1.00 0.00 C ATOM 725 C ARG A 52 12.775 7.305 1.208 1.00 0.00 C ATOM 726 O ARG A 52 11.999 7.517 2.147 1.00 0.00 O ATOM 727 CB ARG A 52 10.990 6.773 -0.485 1.00 0.00 C ATOM 728 CG ARG A 52 10.909 8.135 -1.187 1.00 0.00 C ATOM 729 CD ARG A 52 10.413 9.236 -0.253 1.00 0.00 C ATOM 730 NE ARG A 52 9.155 8.869 0.413 1.00 0.00 N ATOM 731 CZ ARG A 52 8.622 9.501 1.474 1.00 0.00 C ATOM 732 NH1 ARG A 52 9.178 10.611 1.952 1.00 0.00 N ATOM 733 NH2 ARG A 52 7.522 9.026 2.032 1.00 0.00 N ATOM 0 H ARG A 52 11.959 5.000 1.554 1.00 0.00 H new ATOM 0 HA ARG A 52 13.099 6.462 -0.720 1.00 0.00 H new ATOM 0 HB2 ARG A 52 10.683 6.003 -1.193 1.00 0.00 H new ATOM 0 HB3 ARG A 52 10.266 6.763 0.330 1.00 0.00 H new ATOM 0 HG2 ARG A 52 11.893 8.403 -1.571 1.00 0.00 H new ATOM 0 HG3 ARG A 52 10.241 8.061 -2.045 1.00 0.00 H new ATOM 0 HD2 ARG A 52 11.174 9.443 0.499 1.00 0.00 H new ATOM 0 HD3 ARG A 52 10.268 10.155 -0.821 1.00 0.00 H new ATOM 0 HE ARG A 52 8.644 8.069 0.040 1.00 0.00 H new ATOM 0 HH11 ARG A 52 10.017 10.991 1.513 1.00 0.00 H new ATOM 0 HH12 ARG A 52 8.765 11.082 2.757 1.00 0.00 H new ATOM 0 HH21 ARG A 52 7.083 8.185 1.658 1.00 0.00 H new ATOM 0 HH22 ARG A 52 7.113 9.500 2.837 1.00 0.00 H new ATOM 747 N SER A 53 13.999 7.785 1.122 1.00 0.00 N ATOM 748 CA SER A 53 14.603 8.700 2.072 1.00 0.00 C ATOM 749 C SER A 53 15.055 7.969 3.345 1.00 0.00 C ATOM 750 O SER A 53 16.284 7.803 3.526 1.00 0.00 O ATOM 751 CB SER A 53 13.702 9.919 2.346 1.00 0.00 C ATOM 752 OG SER A 53 13.287 10.506 1.101 1.00 0.00 O ATOM 753 OXT SER A 53 14.212 7.494 4.128 1.00 0.00 O ATOM 0 H SER A 53 14.627 7.539 0.357 1.00 0.00 H new ATOM 0 HA SER A 53 15.509 9.104 1.621 1.00 0.00 H new ATOM 0 HB2 SER A 53 12.829 9.615 2.924 1.00 0.00 H new ATOM 0 HB3 SER A 53 14.241 10.654 2.944 1.00 0.00 H new ATOM 0 HG SER A 53 12.713 11.280 1.280 1.00 0.00 H new TER 759 SER A 53