USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 313 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 6 CYS SG : rot -149:sc= -0.311 USER MOD Set 1.2: A 9 CYS SG : rot -85:sc= 2.18 USER MOD Set 1.3: A 39 CYS SG : rot -151:sc= -1.75! USER MOD Set 1.4: A 42 CYS SG : rot 80:sc= -4.91! USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -151:sc= 0.159 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= -5.24! USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 88:sc= 0.855 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -152:sc= -0.998 (180deg=-2.34!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 32 N ILE A 3 -4.573 7.905 -0.714 1.00 0.00 N ATOM 33 CA ILE A 3 -3.887 7.315 0.423 1.00 0.00 C ATOM 34 C ILE A 3 -4.631 6.053 0.863 1.00 0.00 C ATOM 35 O ILE A 3 -5.852 5.948 0.768 1.00 0.00 O ATOM 36 CB ILE A 3 -3.714 8.347 1.538 1.00 0.00 C ATOM 37 CG1 ILE A 3 -2.796 9.488 1.093 1.00 0.00 C ATOM 38 CG2 ILE A 3 -3.222 7.685 2.827 1.00 0.00 C ATOM 39 CD1 ILE A 3 -3.393 10.848 1.459 1.00 0.00 C ATOM 0 HA ILE A 3 -2.879 7.010 0.143 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.689 8.784 1.752 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.819 9.378 1.563 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.639 9.434 0.016 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.107 8.441 3.604 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.946 6.938 3.152 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.261 7.203 2.645 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -2.720 11.641 1.131 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.359 10.966 0.968 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.526 10.908 2.539 1.00 0.00 H new ATOM 51 N TYR A 4 -3.855 5.083 1.353 1.00 0.00 N ATOM 52 CA TYR A 4 -4.407 3.824 1.812 1.00 0.00 C ATOM 53 C TYR A 4 -4.023 3.592 3.267 1.00 0.00 C ATOM 54 O TYR A 4 -2.893 3.903 3.640 1.00 0.00 O ATOM 55 CB TYR A 4 -3.889 2.692 0.929 1.00 0.00 C ATOM 56 CG TYR A 4 -4.565 2.623 -0.420 1.00 0.00 C ATOM 57 CD1 TYR A 4 -4.071 3.380 -1.489 1.00 0.00 C ATOM 58 CD2 TYR A 4 -5.684 1.803 -0.601 1.00 0.00 C ATOM 59 CE1 TYR A 4 -4.696 3.316 -2.740 1.00 0.00 C ATOM 60 CE2 TYR A 4 -6.310 1.739 -1.852 1.00 0.00 C ATOM 61 CZ TYR A 4 -5.816 2.496 -2.921 1.00 0.00 C ATOM 62 OH TYR A 4 -6.425 2.433 -4.140 1.00 0.00 O ATOM 0 H TYR A 4 -2.841 5.154 1.439 1.00 0.00 H new ATOM 0 HA TYR A 4 -5.495 3.852 1.745 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -2.816 2.818 0.783 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -4.031 1.744 1.447 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -3.208 4.013 -1.349 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -6.065 1.219 0.224 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -4.314 3.899 -3.565 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -7.174 1.106 -1.992 1.00 0.00 H new ATOM 0 HH TYR A 4 -7.186 1.817 -4.094 1.00 0.00 H new ATOM 72 N VAL A 5 -4.951 3.059 4.047 1.00 0.00 N ATOM 73 CA VAL A 5 -4.687 2.796 5.452 1.00 0.00 C ATOM 74 C VAL A 5 -4.962 1.321 5.751 1.00 0.00 C ATOM 75 O VAL A 5 -5.944 0.758 5.269 1.00 0.00 O ATOM 76 CB VAL A 5 -5.509 3.746 6.325 1.00 0.00 C ATOM 77 CG1 VAL A 5 -5.249 3.487 7.811 1.00 0.00 C ATOM 78 CG2 VAL A 5 -5.226 5.205 5.965 1.00 0.00 C ATOM 0 H VAL A 5 -5.887 2.802 3.733 1.00 0.00 H new ATOM 0 HA VAL A 5 -3.639 2.985 5.686 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.564 3.552 6.130 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -5.845 4.175 8.410 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -5.525 2.461 8.055 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -4.192 3.640 8.027 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.823 5.859 6.600 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -4.168 5.419 6.117 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.485 5.379 4.921 1.00 0.00 H new ATOM 88 N CYS A 6 -4.077 0.736 6.544 1.00 0.00 N ATOM 89 CA CYS A 6 -4.211 -0.664 6.912 1.00 0.00 C ATOM 90 C CYS A 6 -5.329 -0.781 7.951 1.00 0.00 C ATOM 91 O CYS A 6 -5.533 0.128 8.754 1.00 0.00 O ATOM 92 CB CYS A 6 -2.892 -1.243 7.426 1.00 0.00 C ATOM 93 SG CYS A 6 -2.881 -3.061 7.635 1.00 0.00 S ATOM 0 H CYS A 6 -3.264 1.206 6.942 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.470 -1.251 6.031 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.096 -0.966 6.735 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.657 -0.780 8.384 1.00 0.00 H new ATOM 0 HG CYS A 6 -2.086 -3.381 8.612 1.00 0.00 H new ATOM 98 N THR A 7 -6.023 -1.909 7.901 1.00 0.00 N ATOM 99 CA THR A 7 -7.114 -2.157 8.828 1.00 0.00 C ATOM 100 C THR A 7 -6.703 -3.201 9.868 1.00 0.00 C ATOM 101 O THR A 7 -7.551 -3.747 10.573 1.00 0.00 O ATOM 102 CB THR A 7 -8.344 -2.563 8.012 1.00 0.00 C ATOM 103 OG1 THR A 7 -7.826 -3.443 7.019 1.00 0.00 O ATOM 104 CG2 THR A 7 -8.925 -1.397 7.211 1.00 0.00 C ATOM 0 H THR A 7 -5.851 -2.661 7.233 1.00 0.00 H new ATOM 0 HA THR A 7 -7.363 -1.260 9.395 1.00 0.00 H new ATOM 0 HB THR A 7 -9.108 -2.961 8.680 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.385 -3.395 6.215 1.00 0.00 H new ATOM 0 HG21 THR A 7 -9.795 -1.739 6.650 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.222 -0.600 7.892 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.172 -1.020 6.519 1.00 0.00 H new ATOM 112 N VAL A 8 -5.403 -3.446 9.932 1.00 0.00 N ATOM 113 CA VAL A 8 -4.870 -4.415 10.874 1.00 0.00 C ATOM 114 C VAL A 8 -4.097 -3.680 11.972 1.00 0.00 C ATOM 115 O VAL A 8 -4.270 -3.966 13.155 1.00 0.00 O ATOM 116 CB VAL A 8 -4.019 -5.451 10.135 1.00 0.00 C ATOM 117 CG1 VAL A 8 -3.335 -6.401 11.120 1.00 0.00 C ATOM 118 CG2 VAL A 8 -4.860 -6.226 9.119 1.00 0.00 C ATOM 0 H VAL A 8 -4.703 -2.990 9.347 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.679 -4.963 11.357 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.241 -4.918 9.589 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.737 -7.127 10.569 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.689 -5.830 11.787 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.091 -6.924 11.706 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -4.232 -6.955 8.608 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -5.669 -6.742 9.635 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.279 -5.533 8.389 1.00 0.00 H new ATOM 128 N CYS A 9 -3.261 -2.748 11.539 1.00 0.00 N ATOM 129 CA CYS A 9 -2.461 -1.970 12.470 1.00 0.00 C ATOM 130 C CYS A 9 -2.714 -0.486 12.198 1.00 0.00 C ATOM 131 O CYS A 9 -3.309 0.207 13.021 1.00 0.00 O ATOM 132 CB CYS A 9 -0.975 -2.323 12.372 1.00 0.00 C ATOM 133 SG CYS A 9 -0.377 -2.657 10.675 1.00 0.00 S ATOM 0 H CYS A 9 -3.120 -2.514 10.556 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.756 -2.206 13.492 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.393 -1.503 12.793 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.783 -3.200 12.989 1.00 0.00 H new ATOM 0 HG CYS A 9 -0.603 -3.901 10.372 1.00 0.00 H new ATOM 138 N GLY A 10 -2.250 -0.043 11.038 1.00 0.00 N ATOM 139 CA GLY A 10 -2.419 1.346 10.647 1.00 0.00 C ATOM 140 C GLY A 10 -1.125 1.911 10.056 1.00 0.00 C ATOM 141 O GLY A 10 -0.527 2.851 10.574 1.00 0.00 O ATOM 0 H GLY A 10 -1.758 -0.621 10.357 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.223 1.426 9.915 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.716 1.938 11.513 1.00 0.00 H new ATOM 145 N TYR A 11 -0.702 1.306 8.944 1.00 0.00 N ATOM 146 CA TYR A 11 0.508 1.720 8.263 1.00 0.00 C ATOM 147 C TYR A 11 0.154 2.390 6.943 1.00 0.00 C ATOM 148 O TYR A 11 0.070 1.698 5.929 1.00 0.00 O ATOM 149 CB TYR A 11 1.401 0.505 8.031 1.00 0.00 C ATOM 150 CG TYR A 11 2.374 0.681 6.889 1.00 0.00 C ATOM 151 CD1 TYR A 11 3.553 1.411 7.080 1.00 0.00 C ATOM 152 CD2 TYR A 11 2.096 0.114 5.640 1.00 0.00 C ATOM 153 CE1 TYR A 11 4.455 1.573 6.022 1.00 0.00 C ATOM 154 CE2 TYR A 11 2.998 0.276 4.581 1.00 0.00 C ATOM 155 CZ TYR A 11 4.177 1.006 4.772 1.00 0.00 C ATOM 156 OH TYR A 11 5.056 1.164 3.741 1.00 0.00 O ATOM 0 H TYR A 11 -1.188 0.526 8.501 1.00 0.00 H new ATOM 0 HA TYR A 11 1.048 2.439 8.878 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.959 0.294 8.944 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.774 -0.364 7.833 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.767 1.849 8.044 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.186 -0.448 5.493 1.00 0.00 H new ATOM 0 HE1 TYR A 11 5.365 2.135 6.170 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.784 -0.162 3.617 1.00 0.00 H new ATOM 0 HH TYR A 11 4.712 0.707 2.945 1.00 0.00 H new ATOM 166 N GLU A 12 -0.043 3.699 6.976 1.00 0.00 N ATOM 167 CA GLU A 12 -0.386 4.435 5.771 1.00 0.00 C ATOM 168 C GLU A 12 0.553 4.046 4.627 1.00 0.00 C ATOM 169 O GLU A 12 1.765 4.242 4.681 1.00 0.00 O ATOM 170 CB GLU A 12 -0.349 5.944 6.021 1.00 0.00 C ATOM 171 CG GLU A 12 0.897 6.338 6.815 1.00 0.00 C ATOM 172 CD GLU A 12 1.274 7.798 6.556 1.00 0.00 C ATOM 173 OE1 GLU A 12 1.105 8.292 5.431 1.00 0.00 O ATOM 174 OE2 GLU A 12 1.759 8.426 7.573 1.00 0.00 O ATOM 0 H GLU A 12 0.028 4.270 7.818 1.00 0.00 H new ATOM 0 HA GLU A 12 -1.405 4.172 5.485 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -0.360 6.474 5.069 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -1.243 6.248 6.566 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.716 6.189 7.880 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.729 5.690 6.539 1.00 0.00 H new ATOM 181 N TYR A 13 -0.044 3.481 3.575 1.00 0.00 N ATOM 182 CA TYR A 13 0.705 3.054 2.411 1.00 0.00 C ATOM 183 C TYR A 13 0.773 4.187 1.396 1.00 0.00 C ATOM 184 O TYR A 13 -0.210 4.415 0.693 1.00 0.00 O ATOM 185 CB TYR A 13 0.040 1.823 1.803 1.00 0.00 C ATOM 186 CG TYR A 13 0.535 1.493 0.415 1.00 0.00 C ATOM 187 CD1 TYR A 13 1.736 0.793 0.248 1.00 0.00 C ATOM 188 CD2 TYR A 13 -0.207 1.887 -0.705 1.00 0.00 C ATOM 189 CE1 TYR A 13 2.195 0.487 -1.038 1.00 0.00 C ATOM 190 CE2 TYR A 13 0.253 1.581 -1.992 1.00 0.00 C ATOM 191 CZ TYR A 13 1.453 0.881 -2.158 1.00 0.00 C ATOM 192 OH TYR A 13 1.901 0.582 -3.412 1.00 0.00 O ATOM 0 H TYR A 13 -1.048 3.312 3.514 1.00 0.00 H new ATOM 0 HA TYR A 13 1.722 2.794 2.704 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.214 0.967 2.455 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.038 1.983 1.767 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.308 0.489 1.112 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.134 2.427 -0.577 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.121 -0.053 -1.167 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.319 1.885 -2.856 1.00 0.00 H new ATOM 0 HH TYR A 13 1.268 0.926 -4.076 1.00 0.00 H new ATOM 202 N ASP A 14 1.911 4.864 1.338 1.00 0.00 N ATOM 203 CA ASP A 14 2.080 5.964 0.404 1.00 0.00 C ATOM 204 C ASP A 14 2.334 5.403 -0.996 1.00 0.00 C ATOM 205 O ASP A 14 3.116 4.476 -1.196 1.00 0.00 O ATOM 206 CB ASP A 14 3.277 6.834 0.790 1.00 0.00 C ATOM 207 CG ASP A 14 3.067 8.339 0.612 1.00 0.00 C ATOM 208 OD1 ASP A 14 2.033 8.820 1.215 1.00 0.00 O ATOM 209 OD2 ASP A 14 3.851 9.018 -0.068 1.00 0.00 O ATOM 0 H ASP A 14 2.724 4.672 1.923 1.00 0.00 H new ATOM 0 HA ASP A 14 1.173 6.569 0.426 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.528 6.638 1.832 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.136 6.529 0.193 1.00 0.00 H new ATOM 214 N PRO A 15 1.646 5.996 -1.975 1.00 0.00 N ATOM 215 CA PRO A 15 1.734 5.629 -3.372 1.00 0.00 C ATOM 216 C PRO A 15 2.884 6.381 -4.026 1.00 0.00 C ATOM 217 O PRO A 15 3.429 5.890 -5.014 1.00 0.00 O ATOM 218 CB PRO A 15 0.394 6.049 -3.972 1.00 0.00 C ATOM 219 CG PRO A 15 0.128 7.361 -3.157 1.00 0.00 C ATOM 220 CD PRO A 15 0.719 7.089 -1.775 1.00 0.00 C ATOM 0 HA PRO A 15 1.924 4.566 -3.520 1.00 0.00 H new ATOM 0 HB2 PRO A 15 0.457 6.231 -5.045 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.383 5.300 -3.821 1.00 0.00 H new ATOM 0 HG2 PRO A 15 0.603 8.222 -3.628 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.938 7.579 -3.095 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.226 7.970 -1.382 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.058 6.822 -1.059 1.00 0.00 H new ATOM 228 N ALA A 16 3.227 7.537 -3.477 1.00 0.00 N ATOM 229 CA ALA A 16 4.311 8.334 -4.026 1.00 0.00 C ATOM 230 C ALA A 16 5.649 7.713 -3.622 1.00 0.00 C ATOM 231 O ALA A 16 6.665 7.936 -4.280 1.00 0.00 O ATOM 232 CB ALA A 16 4.172 9.781 -3.550 1.00 0.00 C ATOM 0 H ALA A 16 2.773 7.941 -2.658 1.00 0.00 H new ATOM 0 HA ALA A 16 4.268 8.344 -5.115 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.985 10.379 -3.962 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.217 10.185 -3.887 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.214 9.812 -2.461 1.00 0.00 H new ATOM 238 N LYS A 17 5.608 6.947 -2.542 1.00 0.00 N ATOM 239 CA LYS A 17 6.805 6.292 -2.043 1.00 0.00 C ATOM 240 C LYS A 17 6.780 4.816 -2.445 1.00 0.00 C ATOM 241 O LYS A 17 7.786 4.277 -2.903 1.00 0.00 O ATOM 242 CB LYS A 17 6.950 6.516 -0.536 1.00 0.00 C ATOM 243 CG LYS A 17 8.350 7.026 -0.189 1.00 0.00 C ATOM 244 CD LYS A 17 8.927 6.271 1.010 1.00 0.00 C ATOM 245 CE LYS A 17 8.951 7.158 2.256 1.00 0.00 C ATOM 246 NZ LYS A 17 8.163 6.542 3.347 1.00 0.00 N ATOM 0 H LYS A 17 4.764 6.765 -1.998 1.00 0.00 H new ATOM 0 HA LYS A 17 7.695 6.731 -2.495 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.203 7.235 -0.198 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.757 5.583 -0.006 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.008 6.906 -1.050 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.308 8.092 0.034 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.330 5.380 1.205 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.938 5.934 0.780 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.980 7.308 2.583 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.546 8.141 2.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.190 7.157 4.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.177 6.421 3.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.567 5.614 3.586 1.00 0.00 H new ATOM 257 N GLY A 18 5.620 4.205 -2.259 1.00 0.00 N ATOM 258 CA GLY A 18 5.450 2.802 -2.597 1.00 0.00 C ATOM 259 C GLY A 18 6.064 1.901 -1.523 1.00 0.00 C ATOM 260 O GLY A 18 5.823 2.096 -0.333 1.00 0.00 O ATOM 0 H GLY A 18 4.788 4.656 -1.878 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.389 2.576 -2.703 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.918 2.597 -3.560 1.00 0.00 H new ATOM 264 N ASP A 19 6.845 0.935 -1.982 1.00 0.00 N ATOM 265 CA ASP A 19 7.495 0.004 -1.076 1.00 0.00 C ATOM 266 C ASP A 19 8.739 -0.576 -1.752 1.00 0.00 C ATOM 267 O ASP A 19 8.706 -1.626 -2.389 1.00 0.00 O ATOM 268 CB ASP A 19 6.566 -1.158 -0.720 1.00 0.00 C ATOM 269 CG ASP A 19 6.040 -1.149 0.717 1.00 0.00 C ATOM 270 OD1 ASP A 19 6.708 -0.656 1.638 1.00 0.00 O ATOM 271 OD2 ASP A 19 4.877 -1.684 0.875 1.00 0.00 O ATOM 0 H ASP A 19 7.043 0.777 -2.970 1.00 0.00 H new ATOM 0 HA ASP A 19 7.758 0.547 -0.168 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.716 -1.146 -1.402 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.098 -2.094 -0.890 1.00 0.00 H new ATOM 313 N GLY A 23 9.515 -5.295 -4.035 1.00 0.00 N ATOM 314 CA GLY A 23 9.616 -5.081 -5.468 1.00 0.00 C ATOM 315 C GLY A 23 8.616 -4.022 -5.937 1.00 0.00 C ATOM 316 O GLY A 23 7.788 -4.287 -6.807 1.00 0.00 O ATOM 0 HA2 GLY A 23 10.629 -4.768 -5.722 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.431 -6.018 -5.993 1.00 0.00 H new ATOM 320 N ILE A 24 8.726 -2.845 -5.339 1.00 0.00 N ATOM 321 CA ILE A 24 7.841 -1.745 -5.684 1.00 0.00 C ATOM 322 C ILE A 24 8.653 -0.451 -5.768 1.00 0.00 C ATOM 323 O ILE A 24 9.557 -0.228 -4.964 1.00 0.00 O ATOM 324 CB ILE A 24 6.669 -1.673 -4.704 1.00 0.00 C ATOM 325 CG1 ILE A 24 6.123 -3.069 -4.398 1.00 0.00 C ATOM 326 CG2 ILE A 24 5.578 -0.733 -5.222 1.00 0.00 C ATOM 327 CD1 ILE A 24 5.391 -3.650 -5.609 1.00 0.00 C ATOM 0 H ILE A 24 9.414 -2.629 -4.618 1.00 0.00 H new ATOM 0 HA ILE A 24 7.396 -1.907 -6.666 1.00 0.00 H new ATOM 0 HB ILE A 24 7.035 -1.257 -3.765 1.00 0.00 H new ATOM 0 HG12 ILE A 24 6.942 -3.729 -4.113 1.00 0.00 H new ATOM 0 HG13 ILE A 24 5.443 -3.019 -3.547 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.756 -0.700 -4.506 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.990 0.268 -5.348 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.209 -1.097 -6.181 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.013 -4.643 -5.364 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.558 -3.000 -5.877 1.00 0.00 H new ATOM 0 HD13 ILE A 24 6.080 -3.722 -6.451 1.00 0.00 H new ATOM 339 N LYS A 25 8.302 0.368 -6.749 1.00 0.00 N ATOM 340 CA LYS A 25 8.986 1.634 -6.948 1.00 0.00 C ATOM 341 C LYS A 25 8.012 2.783 -6.682 1.00 0.00 C ATOM 342 O LYS A 25 6.811 2.691 -6.928 1.00 0.00 O ATOM 343 CB LYS A 25 9.630 1.682 -8.335 1.00 0.00 C ATOM 344 CG LYS A 25 11.154 1.596 -8.236 1.00 0.00 C ATOM 345 CD LYS A 25 11.624 0.141 -8.269 1.00 0.00 C ATOM 346 CE LYS A 25 13.106 0.035 -7.903 1.00 0.00 C ATOM 347 NZ LYS A 25 13.267 -0.143 -6.442 1.00 0.00 N ATOM 0 H LYS A 25 7.553 0.179 -7.415 1.00 0.00 H new ATOM 0 HA LYS A 25 9.805 1.740 -6.237 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.255 0.859 -8.943 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.346 2.606 -8.840 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.607 2.147 -9.060 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.489 2.069 -7.313 1.00 0.00 H new ATOM 0 HD2 LYS A 25 11.031 -0.452 -7.573 1.00 0.00 H new ATOM 0 HD3 LYS A 25 11.461 -0.275 -9.263 1.00 0.00 H new ATOM 0 HE2 LYS A 25 13.558 -0.806 -8.430 1.00 0.00 H new ATOM 0 HE3 LYS A 25 13.632 0.933 -8.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 14.278 -0.213 -6.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 12.854 0.672 -5.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.782 -1.013 -6.143 1.00 0.00 H new ATOM 358 N PRO A 26 8.564 3.883 -6.166 1.00 0.00 N ATOM 359 CA PRO A 26 7.832 5.088 -5.838 1.00 0.00 C ATOM 360 C PRO A 26 6.908 5.453 -6.991 1.00 0.00 C ATOM 361 O PRO A 26 7.347 5.416 -8.139 1.00 0.00 O ATOM 362 CB PRO A 26 8.905 6.156 -5.637 1.00 0.00 C ATOM 363 CG PRO A 26 10.102 5.410 -5.234 1.00 0.00 C ATOM 364 CD PRO A 26 9.972 4.026 -5.865 1.00 0.00 C ATOM 0 HA PRO A 26 7.207 4.977 -4.952 1.00 0.00 H new ATOM 0 HB2 PRO A 26 9.079 6.719 -6.554 1.00 0.00 H new ATOM 0 HB3 PRO A 26 8.610 6.875 -4.872 1.00 0.00 H new ATOM 0 HG2 PRO A 26 11.007 5.911 -5.577 1.00 0.00 H new ATOM 0 HG3 PRO A 26 10.169 5.338 -4.148 1.00 0.00 H new ATOM 0 HD2 PRO A 26 10.579 3.945 -6.767 1.00 0.00 H new ATOM 0 HD3 PRO A 26 10.311 3.247 -5.182 1.00 0.00 H new ATOM 372 N GLY A 27 5.667 5.791 -6.673 1.00 0.00 N ATOM 373 CA GLY A 27 4.704 6.155 -7.699 1.00 0.00 C ATOM 374 C GLY A 27 4.012 4.914 -8.267 1.00 0.00 C ATOM 375 O GLY A 27 3.997 4.709 -9.479 1.00 0.00 O ATOM 0 H GLY A 27 5.306 5.821 -5.719 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.959 6.831 -7.280 1.00 0.00 H new ATOM 0 HA3 GLY A 27 5.208 6.694 -8.501 1.00 0.00 H new ATOM 379 N THR A 28 3.457 4.120 -7.364 1.00 0.00 N ATOM 380 CA THR A 28 2.766 2.905 -7.759 1.00 0.00 C ATOM 381 C THR A 28 1.370 2.858 -7.135 1.00 0.00 C ATOM 382 O THR A 28 1.232 2.863 -5.913 1.00 0.00 O ATOM 383 CB THR A 28 3.645 1.713 -7.373 1.00 0.00 C ATOM 384 OG1 THR A 28 4.860 1.933 -8.084 1.00 0.00 O ATOM 385 CG2 THR A 28 3.118 0.391 -7.934 1.00 0.00 C ATOM 0 H THR A 28 3.472 4.295 -6.359 1.00 0.00 H new ATOM 0 HA THR A 28 2.607 2.874 -8.837 1.00 0.00 H new ATOM 0 HB THR A 28 3.709 1.646 -6.287 1.00 0.00 H new ATOM 0 HG1 THR A 28 5.461 2.486 -7.542 1.00 0.00 H new ATOM 0 HG21 THR A 28 3.778 -0.422 -7.631 1.00 0.00 H new ATOM 0 HG22 THR A 28 2.115 0.207 -7.549 1.00 0.00 H new ATOM 0 HG23 THR A 28 3.085 0.445 -9.022 1.00 0.00 H new ATOM 393 N LYS A 29 0.370 2.813 -8.003 1.00 0.00 N ATOM 394 CA LYS A 29 -1.011 2.766 -7.552 1.00 0.00 C ATOM 395 C LYS A 29 -1.250 1.459 -6.795 1.00 0.00 C ATOM 396 O LYS A 29 -0.689 0.422 -7.145 1.00 0.00 O ATOM 397 CB LYS A 29 -1.966 2.979 -8.728 1.00 0.00 C ATOM 398 CG LYS A 29 -1.864 1.830 -9.733 1.00 0.00 C ATOM 399 CD LYS A 29 -2.307 2.279 -11.127 1.00 0.00 C ATOM 400 CE LYS A 29 -3.644 1.641 -11.510 1.00 0.00 C ATOM 401 NZ LYS A 29 -4.037 2.043 -12.879 1.00 0.00 N ATOM 0 H LYS A 29 0.488 2.808 -9.016 1.00 0.00 H new ATOM 0 HA LYS A 29 -1.213 3.580 -6.856 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -2.989 3.056 -8.361 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -1.734 3.922 -9.223 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -0.837 1.468 -9.773 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -2.483 0.996 -9.402 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -2.398 3.365 -11.151 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -1.547 2.006 -11.859 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -3.565 0.555 -11.452 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -4.414 1.943 -10.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -4.946 1.601 -13.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.132 3.078 -12.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -3.309 1.733 -13.554 1.00 0.00 H new ATOM 412 N PHE A 30 -2.085 1.550 -5.770 1.00 0.00 N ATOM 413 CA PHE A 30 -2.406 0.387 -4.960 1.00 0.00 C ATOM 414 C PHE A 30 -3.170 -0.656 -5.777 1.00 0.00 C ATOM 415 O PHE A 30 -3.360 -1.785 -5.327 1.00 0.00 O ATOM 416 CB PHE A 30 -3.297 0.873 -3.814 1.00 0.00 C ATOM 417 CG PHE A 30 -3.679 -0.223 -2.816 1.00 0.00 C ATOM 418 CD1 PHE A 30 -4.681 -1.093 -3.113 1.00 0.00 C ATOM 419 CD2 PHE A 30 -3.017 -0.326 -1.633 1.00 0.00 C ATOM 420 CE1 PHE A 30 -5.036 -2.110 -2.187 1.00 0.00 C ATOM 421 CE2 PHE A 30 -3.371 -1.343 -0.707 1.00 0.00 C ATOM 422 CZ PHE A 30 -4.373 -2.213 -1.004 1.00 0.00 C ATOM 0 H PHE A 30 -2.549 2.411 -5.482 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.490 -0.077 -4.595 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.782 1.672 -3.281 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.207 1.303 -4.232 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.207 -1.011 -4.053 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -2.222 0.366 -1.397 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.832 -2.801 -2.422 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -2.845 -1.425 0.232 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.643 -2.986 -0.300 1.00 0.00 H new ATOM 432 N GLU A 31 -3.588 -0.242 -6.964 1.00 0.00 N ATOM 433 CA GLU A 31 -4.327 -1.127 -7.848 1.00 0.00 C ATOM 434 C GLU A 31 -3.364 -1.901 -8.750 1.00 0.00 C ATOM 435 O GLU A 31 -3.793 -2.589 -9.675 1.00 0.00 O ATOM 436 CB GLU A 31 -5.348 -0.345 -8.678 1.00 0.00 C ATOM 437 CG GLU A 31 -6.577 0.014 -7.840 1.00 0.00 C ATOM 438 CD GLU A 31 -7.766 0.369 -8.735 1.00 0.00 C ATOM 439 OE1 GLU A 31 -7.950 -0.248 -9.795 1.00 0.00 O ATOM 440 OE2 GLU A 31 -8.514 1.323 -8.294 1.00 0.00 O ATOM 0 H GLU A 31 -3.429 0.695 -7.334 1.00 0.00 H new ATOM 0 HA GLU A 31 -4.877 -1.843 -7.237 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -4.888 0.565 -9.064 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -5.652 -0.939 -9.540 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.840 -0.825 -7.196 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -6.344 0.856 -7.188 1.00 0.00 H new ATOM 447 N ASP A 32 -2.082 -1.762 -8.450 1.00 0.00 N ATOM 448 CA ASP A 32 -1.054 -2.439 -9.222 1.00 0.00 C ATOM 449 C ASP A 32 -0.171 -3.259 -8.280 1.00 0.00 C ATOM 450 O ASP A 32 0.896 -3.728 -8.674 1.00 0.00 O ATOM 451 CB ASP A 32 -0.161 -1.434 -9.953 1.00 0.00 C ATOM 452 CG ASP A 32 -0.759 -0.849 -11.233 1.00 0.00 C ATOM 453 OD1 ASP A 32 -1.874 -1.209 -11.640 1.00 0.00 O ATOM 454 OD2 ASP A 32 -0.021 0.025 -11.830 1.00 0.00 O ATOM 0 H ASP A 32 -1.731 -1.190 -7.682 1.00 0.00 H new ATOM 0 HA ASP A 32 -1.549 -3.079 -9.953 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.072 -0.616 -9.272 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.782 -1.921 -10.200 1.00 0.00 H new ATOM 459 N LEU A 33 -0.648 -3.407 -7.053 1.00 0.00 N ATOM 460 CA LEU A 33 0.085 -4.162 -6.051 1.00 0.00 C ATOM 461 C LEU A 33 -0.080 -5.659 -6.324 1.00 0.00 C ATOM 462 O LEU A 33 -1.149 -6.140 -6.694 1.00 0.00 O ATOM 463 CB LEU A 33 -0.345 -3.743 -4.643 1.00 0.00 C ATOM 464 CG LEU A 33 -0.024 -2.301 -4.246 1.00 0.00 C ATOM 465 CD1 LEU A 33 -0.839 -1.875 -3.023 1.00 0.00 C ATOM 466 CD2 LEU A 33 1.478 -2.114 -4.026 1.00 0.00 C ATOM 0 H LEU A 33 -1.533 -3.017 -6.730 1.00 0.00 H new ATOM 0 HA LEU A 33 1.151 -3.942 -6.113 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.421 -3.893 -4.553 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.131 -4.411 -3.925 1.00 0.00 H new ATOM 0 HG LEU A 33 -0.313 -1.648 -5.070 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.592 -0.846 -2.762 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.902 -1.946 -3.252 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.604 -2.529 -2.183 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.679 -1.080 -3.745 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.815 -2.778 -3.230 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.013 -2.350 -4.946 1.00 0.00 H new ATOM 478 N PRO A 34 1.018 -6.392 -6.130 1.00 0.00 N ATOM 479 CA PRO A 34 1.088 -7.824 -6.327 1.00 0.00 C ATOM 480 C PRO A 34 -0.172 -8.477 -5.776 1.00 0.00 C ATOM 481 O PRO A 34 -0.895 -7.829 -5.021 1.00 0.00 O ATOM 482 CB PRO A 34 2.321 -8.267 -5.543 1.00 0.00 C ATOM 483 CG PRO A 34 3.195 -7.078 -5.532 1.00 0.00 C ATOM 484 CD PRO A 34 2.291 -5.858 -5.695 1.00 0.00 C ATOM 0 HA PRO A 34 1.159 -8.105 -7.378 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.059 -8.577 -4.531 1.00 0.00 H new ATOM 0 HB3 PRO A 34 2.811 -9.116 -6.019 1.00 0.00 H new ATOM 0 HG2 PRO A 34 3.756 -7.020 -4.599 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.925 -7.128 -6.340 1.00 0.00 H new ATOM 0 HD2 PRO A 34 2.191 -5.313 -4.757 1.00 0.00 H new ATOM 0 HD3 PRO A 34 2.698 -5.160 -6.427 1.00 0.00 H new ATOM 492 N ASP A 35 -0.410 -9.724 -6.157 1.00 0.00 N ATOM 493 CA ASP A 35 -1.586 -10.437 -5.690 1.00 0.00 C ATOM 494 C ASP A 35 -1.227 -11.239 -4.437 1.00 0.00 C ATOM 495 O ASP A 35 -1.892 -12.222 -4.113 1.00 0.00 O ATOM 496 CB ASP A 35 -2.092 -11.418 -6.749 1.00 0.00 C ATOM 497 CG ASP A 35 -3.614 -11.537 -6.845 1.00 0.00 C ATOM 498 OD1 ASP A 35 -4.285 -11.948 -5.886 1.00 0.00 O ATOM 499 OD2 ASP A 35 -4.118 -11.183 -7.979 1.00 0.00 O ATOM 0 H ASP A 35 0.192 -10.258 -6.784 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.363 -9.703 -5.478 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -1.704 -11.112 -7.721 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -1.678 -12.404 -6.537 1.00 0.00 H new ATOM 504 N ASP A 36 -0.176 -10.789 -3.766 1.00 0.00 N ATOM 505 CA ASP A 36 0.279 -11.452 -2.556 1.00 0.00 C ATOM 506 C ASP A 36 0.974 -10.432 -1.651 1.00 0.00 C ATOM 507 O ASP A 36 1.786 -10.800 -0.805 1.00 0.00 O ATOM 508 CB ASP A 36 1.285 -12.559 -2.880 1.00 0.00 C ATOM 509 CG ASP A 36 1.033 -13.890 -2.169 1.00 0.00 C ATOM 510 OD1 ASP A 36 -0.071 -14.145 -1.663 1.00 0.00 O ATOM 511 OD2 ASP A 36 2.040 -14.695 -2.145 1.00 0.00 O ATOM 0 H ASP A 36 0.373 -9.973 -4.038 1.00 0.00 H new ATOM 0 HA ASP A 36 -0.590 -11.887 -2.062 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.278 -12.732 -3.956 1.00 0.00 H new ATOM 0 HB3 ASP A 36 2.284 -12.209 -2.620 1.00 0.00 H new ATOM 516 N TRP A 37 0.627 -9.170 -1.861 1.00 0.00 N ATOM 517 CA TRP A 37 1.207 -8.095 -1.075 1.00 0.00 C ATOM 518 C TRP A 37 0.508 -8.074 0.286 1.00 0.00 C ATOM 519 O TRP A 37 -0.617 -8.554 0.417 1.00 0.00 O ATOM 520 CB TRP A 37 1.111 -6.760 -1.817 1.00 0.00 C ATOM 521 CG TRP A 37 1.776 -5.592 -1.086 1.00 0.00 C ATOM 522 CD1 TRP A 37 3.047 -5.180 -1.174 1.00 0.00 C ATOM 523 CD2 TRP A 37 1.146 -4.697 -0.145 1.00 0.00 C ATOM 524 NE1 TRP A 37 3.283 -4.089 -0.362 1.00 0.00 N ATOM 525 CE2 TRP A 37 2.090 -3.786 0.283 1.00 0.00 C ATOM 526 CE3 TRP A 37 -0.177 -4.658 0.329 1.00 0.00 C ATOM 527 CZ2 TRP A 37 1.813 -2.770 1.206 1.00 0.00 C ATOM 528 CZ3 TRP A 37 -0.438 -3.637 1.250 1.00 0.00 C ATOM 529 CH2 TRP A 37 0.501 -2.712 1.692 1.00 0.00 C ATOM 0 H TRP A 37 -0.048 -8.869 -2.564 1.00 0.00 H new ATOM 0 HA TRP A 37 2.272 -8.264 -0.917 1.00 0.00 H new ATOM 0 HB2 TRP A 37 1.570 -6.869 -2.800 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.060 -6.522 -1.980 1.00 0.00 H new ATOM 0 HD1 TRP A 37 3.794 -5.643 -1.802 1.00 0.00 H new ATOM 0 HE1 TRP A 37 4.170 -3.596 -0.255 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -0.932 -5.360 0.008 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 2.570 -2.069 1.526 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -1.440 -3.562 1.645 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.220 -1.953 2.407 1.00 0.00 H new ATOM 540 N ALA A 38 1.204 -7.514 1.264 1.00 0.00 N ATOM 541 CA ALA A 38 0.665 -7.424 2.610 1.00 0.00 C ATOM 542 C ALA A 38 1.331 -6.260 3.346 1.00 0.00 C ATOM 543 O ALA A 38 2.372 -5.764 2.917 1.00 0.00 O ATOM 544 CB ALA A 38 0.864 -8.760 3.330 1.00 0.00 C ATOM 0 H ALA A 38 2.137 -7.118 1.151 1.00 0.00 H new ATOM 0 HA ALA A 38 -0.406 -7.225 2.581 1.00 0.00 H new ATOM 0 HB1 ALA A 38 0.460 -8.693 4.340 1.00 0.00 H new ATOM 0 HB2 ALA A 38 0.346 -9.548 2.784 1.00 0.00 H new ATOM 0 HB3 ALA A 38 1.928 -8.992 3.380 1.00 0.00 H new ATOM 550 N CYS A 39 0.704 -5.858 4.442 1.00 0.00 N ATOM 551 CA CYS A 39 1.224 -4.761 5.241 1.00 0.00 C ATOM 552 C CYS A 39 2.568 -5.192 5.832 1.00 0.00 C ATOM 553 O CYS A 39 2.658 -6.100 6.655 1.00 0.00 O ATOM 554 CB CYS A 39 0.234 -4.334 6.326 1.00 0.00 C ATOM 555 SG CYS A 39 0.796 -2.942 7.373 1.00 0.00 S ATOM 0 H CYS A 39 -0.159 -6.272 4.795 1.00 0.00 H new ATOM 0 HA CYS A 39 1.371 -3.885 4.609 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.707 -4.056 5.851 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.026 -5.191 6.966 1.00 0.00 H new ATOM 0 HG CYS A 39 0.258 -3.041 8.552 1.00 0.00 H new ATOM 560 N PRO A 40 3.625 -4.509 5.386 1.00 0.00 N ATOM 561 CA PRO A 40 4.988 -4.747 5.810 1.00 0.00 C ATOM 562 C PRO A 40 5.073 -4.656 7.327 1.00 0.00 C ATOM 563 O PRO A 40 6.086 -5.069 7.891 1.00 0.00 O ATOM 564 CB PRO A 40 5.803 -3.638 5.148 1.00 0.00 C ATOM 565 CG PRO A 40 5.002 -3.189 3.998 1.00 0.00 C ATOM 566 CD PRO A 40 3.555 -3.436 4.418 1.00 0.00 C ATOM 0 HA PRO A 40 5.354 -5.735 5.529 1.00 0.00 H new ATOM 0 HB2 PRO A 40 5.985 -2.818 5.843 1.00 0.00 H new ATOM 0 HB3 PRO A 40 6.777 -4.006 4.827 1.00 0.00 H new ATOM 0 HG2 PRO A 40 5.177 -2.136 3.780 1.00 0.00 H new ATOM 0 HG3 PRO A 40 5.254 -3.748 3.097 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.112 -2.540 4.853 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.938 -3.715 3.564 1.00 0.00 H new ATOM 574 N VAL A 41 4.031 -4.126 7.950 1.00 0.00 N ATOM 575 CA VAL A 41 4.013 -3.991 9.397 1.00 0.00 C ATOM 576 C VAL A 41 3.551 -5.309 10.021 1.00 0.00 C ATOM 577 O VAL A 41 4.325 -5.985 10.697 1.00 0.00 O ATOM 578 CB VAL A 41 3.142 -2.800 9.800 1.00 0.00 C ATOM 579 CG1 VAL A 41 3.186 -2.576 11.314 1.00 0.00 C ATOM 580 CG2 VAL A 41 3.559 -1.535 9.047 1.00 0.00 C ATOM 0 H VAL A 41 3.193 -3.785 7.479 1.00 0.00 H new ATOM 0 HA VAL A 41 5.015 -3.786 9.775 1.00 0.00 H new ATOM 0 HB VAL A 41 2.113 -3.030 9.524 1.00 0.00 H new ATOM 0 HG11 VAL A 41 2.559 -1.724 11.574 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.818 -3.466 11.824 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.212 -2.379 11.623 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.924 -0.704 9.352 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.598 -1.301 9.277 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.452 -1.698 7.975 1.00 0.00 H new ATOM 590 N CYS A 42 2.290 -5.634 9.773 1.00 0.00 N ATOM 591 CA CYS A 42 1.716 -6.859 10.303 1.00 0.00 C ATOM 592 C CYS A 42 1.794 -7.935 9.218 1.00 0.00 C ATOM 593 O CYS A 42 2.244 -9.050 9.476 1.00 0.00 O ATOM 594 CB CYS A 42 0.282 -6.646 10.792 1.00 0.00 C ATOM 595 SG CYS A 42 -0.831 -5.843 9.581 1.00 0.00 S ATOM 0 H CYS A 42 1.651 -5.071 9.213 1.00 0.00 H new ATOM 0 HA CYS A 42 2.284 -7.182 11.175 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.140 -7.612 11.067 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.308 -6.040 11.698 1.00 0.00 H new ATOM 0 HG CYS A 42 -1.243 -6.725 8.719 1.00 0.00 H new ATOM 600 N GLY A 43 1.350 -7.563 8.027 1.00 0.00 N ATOM 601 CA GLY A 43 1.365 -8.482 6.902 1.00 0.00 C ATOM 602 C GLY A 43 -0.020 -9.091 6.673 1.00 0.00 C ATOM 603 O GLY A 43 -0.153 -10.306 6.538 1.00 0.00 O ATOM 0 H GLY A 43 0.977 -6.637 7.816 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.688 -7.957 6.003 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.089 -9.276 7.086 1.00 0.00 H new ATOM 607 N ALA A 44 -1.016 -8.218 6.636 1.00 0.00 N ATOM 608 CA ALA A 44 -2.386 -8.655 6.427 1.00 0.00 C ATOM 609 C ALA A 44 -2.663 -8.749 4.925 1.00 0.00 C ATOM 610 O ALA A 44 -1.898 -8.227 4.115 1.00 0.00 O ATOM 611 CB ALA A 44 -3.343 -7.694 7.136 1.00 0.00 C ATOM 0 H ALA A 44 -0.902 -7.211 6.747 1.00 0.00 H new ATOM 0 HA ALA A 44 -2.542 -9.645 6.855 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -4.371 -8.022 6.979 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -3.124 -7.684 8.204 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -3.217 -6.690 6.731 1.00 0.00 H new ATOM 617 N SER A 45 -3.758 -9.419 4.598 1.00 0.00 N ATOM 618 CA SER A 45 -4.145 -9.589 3.207 1.00 0.00 C ATOM 619 C SER A 45 -4.355 -8.222 2.553 1.00 0.00 C ATOM 620 O SER A 45 -4.927 -7.319 3.162 1.00 0.00 O ATOM 621 CB SER A 45 -5.413 -10.436 3.088 1.00 0.00 C ATOM 622 OG SER A 45 -5.146 -11.825 3.262 1.00 0.00 O ATOM 0 H SER A 45 -4.390 -9.851 5.272 1.00 0.00 H new ATOM 0 HA SER A 45 -3.342 -10.113 2.689 1.00 0.00 H new ATOM 0 HB2 SER A 45 -6.138 -10.110 3.834 1.00 0.00 H new ATOM 0 HB3 SER A 45 -5.867 -10.274 2.110 1.00 0.00 H new ATOM 0 HG SER A 45 -5.981 -12.331 3.181 1.00 0.00 H new ATOM 628 N LYS A 46 -3.882 -8.113 1.320 1.00 0.00 N ATOM 629 CA LYS A 46 -4.011 -6.872 0.576 1.00 0.00 C ATOM 630 C LYS A 46 -5.462 -6.390 0.645 1.00 0.00 C ATOM 631 O LYS A 46 -5.734 -5.203 0.471 1.00 0.00 O ATOM 632 CB LYS A 46 -3.489 -7.046 -0.852 1.00 0.00 C ATOM 633 CG LYS A 46 -3.523 -5.720 -1.614 1.00 0.00 C ATOM 634 CD LYS A 46 -2.915 -5.873 -3.009 1.00 0.00 C ATOM 635 CE LYS A 46 -3.983 -5.712 -4.093 1.00 0.00 C ATOM 636 NZ LYS A 46 -3.850 -4.397 -4.760 1.00 0.00 N ATOM 0 H LYS A 46 -3.409 -8.864 0.818 1.00 0.00 H new ATOM 0 HA LYS A 46 -3.393 -6.094 1.024 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.469 -7.428 -0.826 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -4.093 -7.786 -1.376 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -4.552 -5.371 -1.698 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -2.974 -4.962 -1.056 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.132 -5.129 -3.152 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.445 -6.852 -3.099 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.887 -6.511 -4.828 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.975 -5.804 -3.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -4.779 -4.093 -5.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.494 -3.697 -4.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.184 -4.477 -5.555 1.00 0.00 H new ATOM 647 N ASP A 47 -6.355 -7.335 0.899 1.00 0.00 N ATOM 648 CA ASP A 47 -7.770 -7.021 0.994 1.00 0.00 C ATOM 649 C ASP A 47 -8.088 -6.541 2.411 1.00 0.00 C ATOM 650 O ASP A 47 -9.041 -7.011 3.031 1.00 0.00 O ATOM 651 CB ASP A 47 -8.628 -8.256 0.709 1.00 0.00 C ATOM 652 CG ASP A 47 -10.051 -7.958 0.231 1.00 0.00 C ATOM 653 OD1 ASP A 47 -10.137 -7.503 -0.973 1.00 0.00 O ATOM 654 OD2 ASP A 47 -11.027 -8.152 0.971 1.00 0.00 O ATOM 0 H ASP A 47 -6.126 -8.319 1.042 1.00 0.00 H new ATOM 0 HA ASP A 47 -7.994 -6.248 0.259 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.127 -8.862 -0.046 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -8.684 -8.858 1.616 1.00 0.00 H new ATOM 659 N ALA A 48 -7.272 -5.609 2.883 1.00 0.00 N ATOM 660 CA ALA A 48 -7.455 -5.060 4.216 1.00 0.00 C ATOM 661 C ALA A 48 -7.407 -3.533 4.144 1.00 0.00 C ATOM 662 O ALA A 48 -8.243 -2.853 4.737 1.00 0.00 O ATOM 663 CB ALA A 48 -6.392 -5.633 5.155 1.00 0.00 C ATOM 0 H ALA A 48 -6.483 -5.221 2.366 1.00 0.00 H new ATOM 0 HA ALA A 48 -8.429 -5.341 4.617 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -6.529 -5.221 6.155 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -6.487 -6.718 5.193 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -5.401 -5.369 4.787 1.00 0.00 H new ATOM 669 N PHE A 49 -6.420 -3.037 3.412 1.00 0.00 N ATOM 670 CA PHE A 49 -6.252 -1.602 3.255 1.00 0.00 C ATOM 671 C PHE A 49 -7.457 -0.984 2.543 1.00 0.00 C ATOM 672 O PHE A 49 -8.123 -1.649 1.751 1.00 0.00 O ATOM 673 CB PHE A 49 -5.003 -1.389 2.398 1.00 0.00 C ATOM 674 CG PHE A 49 -3.688 -1.603 3.149 1.00 0.00 C ATOM 675 CD1 PHE A 49 -3.161 -2.852 3.256 1.00 0.00 C ATOM 676 CD2 PHE A 49 -3.046 -0.544 3.711 1.00 0.00 C ATOM 677 CE1 PHE A 49 -1.940 -3.050 3.954 1.00 0.00 C ATOM 678 CE2 PHE A 49 -1.825 -0.742 4.409 1.00 0.00 C ATOM 679 CZ PHE A 49 -1.298 -1.991 4.516 1.00 0.00 C ATOM 0 H PHE A 49 -5.728 -3.603 2.921 1.00 0.00 H new ATOM 0 HA PHE A 49 -6.160 -1.129 4.233 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -5.038 -2.070 1.547 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -5.019 -0.376 1.996 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -3.671 -3.693 2.810 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -3.465 0.448 3.627 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -1.521 -4.042 4.038 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -1.315 0.099 4.855 1.00 0.00 H new ATOM 0 HZ PHE A 49 -0.370 -2.142 5.047 1.00 0.00 H new ATOM 689 N GLU A 50 -7.701 0.281 2.852 1.00 0.00 N ATOM 690 CA GLU A 50 -8.814 0.997 2.251 1.00 0.00 C ATOM 691 C GLU A 50 -8.581 2.507 2.335 1.00 0.00 C ATOM 692 O GLU A 50 -8.092 3.008 3.346 1.00 0.00 O ATOM 693 CB GLU A 50 -10.137 0.608 2.914 1.00 0.00 C ATOM 694 CG GLU A 50 -11.191 1.699 2.715 1.00 0.00 C ATOM 695 CD GLU A 50 -11.222 2.655 3.909 1.00 0.00 C ATOM 696 OE1 GLU A 50 -10.217 2.787 4.624 1.00 0.00 O ATOM 697 OE2 GLU A 50 -12.339 3.276 4.082 1.00 0.00 O ATOM 0 H GLU A 50 -7.147 0.829 3.511 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.876 0.717 1.199 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -10.496 -0.331 2.493 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -9.979 0.440 3.979 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -10.975 2.257 1.804 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -12.172 1.242 2.584 1.00 0.00 H new ATOM 704 N LYS A 51 -8.944 3.190 1.260 1.00 0.00 N ATOM 705 CA LYS A 51 -8.781 4.633 1.199 1.00 0.00 C ATOM 706 C LYS A 51 -9.144 5.240 2.556 1.00 0.00 C ATOM 707 O LYS A 51 -10.321 5.344 2.898 1.00 0.00 O ATOM 708 CB LYS A 51 -9.581 5.214 0.031 1.00 0.00 C ATOM 709 CG LYS A 51 -9.007 4.753 -1.310 1.00 0.00 C ATOM 710 CD LYS A 51 -9.958 5.092 -2.459 1.00 0.00 C ATOM 711 CE LYS A 51 -11.030 4.012 -2.621 1.00 0.00 C ATOM 712 NZ LYS A 51 -12.379 4.587 -2.421 1.00 0.00 N ATOM 0 H LYS A 51 -9.351 2.771 0.424 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.741 4.891 1.002 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -10.623 4.905 0.110 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -9.567 6.303 0.082 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -8.042 5.230 -1.480 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -8.831 3.678 -1.284 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -10.433 6.055 -2.271 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -9.393 5.191 -3.386 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -10.961 3.569 -3.614 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -10.859 3.211 -1.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -13.095 3.841 -2.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -12.447 4.989 -1.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -12.545 5.336 -3.124 1.00 0.00 H new ATOM 723 N GLN A 52 -8.111 5.624 3.292 1.00 0.00 N ATOM 724 CA GLN A 52 -8.307 6.218 4.603 1.00 0.00 C ATOM 725 C GLN A 52 -8.675 5.140 5.624 1.00 0.00 C ATOM 726 O GLN A 52 -8.755 5.415 6.821 1.00 0.00 O ATOM 727 CB GLN A 52 -9.373 7.315 4.555 1.00 0.00 C ATOM 728 CG GLN A 52 -8.950 8.528 5.386 1.00 0.00 C ATOM 729 CD GLN A 52 -9.505 9.822 4.789 1.00 0.00 C ATOM 730 OE1 GLN A 52 -10.598 9.868 4.248 1.00 0.00 O ATOM 731 NE2 GLN A 52 -8.694 10.868 4.917 1.00 0.00 N ATOM 732 OXT GLN A 52 -8.886 3.989 5.184 1.00 0.00 O ATOM 0 H GLN A 52 -7.136 5.535 3.005 1.00 0.00 H new ATOM 0 HA GLN A 52 -7.371 6.681 4.914 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -9.541 7.618 3.522 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -10.319 6.925 4.931 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -9.306 8.414 6.410 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -7.862 8.581 5.431 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -7.792 10.760 5.381 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -8.974 11.778 4.551 1.00 0.00 H new