USER MOD reduce.3.24.130724 H: found=0, std=0, add=414, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 416 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 41 MET CE :methyl 157:sc=-0.00714 (180deg=0) USER MOD Set 1.2: A 45 THR OG1 : rot 57:sc= -0.954! USER MOD Single : A 10 SER OG : rot -42:sc= -0.106! USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.161 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.433 X(o=-0.43,f=-0.43) USER MOD Single : A 28 GLN : amide:sc= -0.281 K(o=-0.28,f=-1.4) USER MOD Single : A 37 GLN : amide:sc= -0.404 K(o=-0.4,f=-3!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN :FLIP amide:sc= -3.46 F(o=-10!,f=-3.5) USER MOD Single : A 63 SER OG : rot 61:sc= 0.578 USER MOD Single : A 69 ASN :FLIP amide:sc= -3.66! C(o=-5.4!,f=-3.7!) USER MOD Single : A 72 HIS : no HE2:sc= -2.09! C(o=-2.1!,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 35 N GLU A 4 -2.032 6.114 3.221 1.00 0.00 N ATOM 36 CA GLU A 4 -2.517 7.440 2.850 1.00 0.00 C ATOM 37 C GLU A 4 -1.381 8.461 2.845 1.00 0.00 C ATOM 38 O GLU A 4 -0.881 8.843 1.787 1.00 0.00 O ATOM 39 CB GLU A 4 -3.616 7.892 3.813 1.00 0.00 C ATOM 40 CG GLU A 4 -4.890 7.069 3.709 1.00 0.00 C ATOM 41 CD GLU A 4 -5.442 7.024 2.298 1.00 0.00 C ATOM 42 OE1 GLU A 4 -4.774 6.442 1.418 1.00 0.00 O ATOM 43 OE2 GLU A 4 -6.542 7.571 2.073 1.00 0.00 O ATOM 0 HA GLU A 4 -2.926 7.376 1.842 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.239 7.836 4.834 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.852 8.938 3.617 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.690 6.053 4.050 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.643 7.487 4.377 1.00 0.00 H new ATOM 50 N GLU A 5 -0.981 8.900 4.034 1.00 0.00 N ATOM 51 CA GLU A 5 0.091 9.879 4.169 1.00 0.00 C ATOM 52 C GLU A 5 1.440 9.274 3.795 1.00 0.00 C ATOM 53 O GLU A 5 2.107 8.654 4.623 1.00 0.00 O ATOM 54 CB GLU A 5 0.142 10.416 5.601 1.00 0.00 C ATOM 55 CG GLU A 5 -1.064 11.259 5.979 1.00 0.00 C ATOM 56 CD GLU A 5 -0.862 12.016 7.277 1.00 0.00 C ATOM 57 OE1 GLU A 5 -0.308 11.426 8.228 1.00 0.00 O ATOM 58 OE2 GLU A 5 -1.258 13.199 7.342 1.00 0.00 O ATOM 0 H GLU A 5 -1.384 8.592 4.919 1.00 0.00 H new ATOM 0 HA GLU A 5 -0.118 10.701 3.484 1.00 0.00 H new ATOM 0 HB2 GLU A 5 0.219 9.577 6.292 1.00 0.00 H new ATOM 0 HB3 GLU A 5 1.045 11.014 5.724 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.273 11.968 5.178 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -1.939 10.615 6.071 1.00 0.00 H new ATOM 65 N CYS A 6 1.838 9.467 2.542 1.00 0.00 N ATOM 66 CA CYS A 6 3.110 8.952 2.049 1.00 0.00 C ATOM 67 C CYS A 6 3.281 9.271 0.571 1.00 0.00 C ATOM 68 O CYS A 6 2.820 8.530 -0.296 1.00 0.00 O ATOM 69 CB CYS A 6 3.207 7.442 2.271 1.00 0.00 C ATOM 70 SG CYS A 6 4.729 6.685 1.610 1.00 0.00 S ATOM 0 H CYS A 6 1.295 9.979 1.847 1.00 0.00 H new ATOM 0 HA CYS A 6 3.909 9.439 2.609 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.148 7.239 3.340 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.345 6.962 1.808 1.00 0.00 H new ATOM 75 N ASP A 7 3.951 10.380 0.294 1.00 0.00 N ATOM 76 CA ASP A 7 4.192 10.808 -1.079 1.00 0.00 C ATOM 77 C ASP A 7 5.428 10.122 -1.650 1.00 0.00 C ATOM 78 O ASP A 7 6.260 10.756 -2.298 1.00 0.00 O ATOM 79 CB ASP A 7 4.363 12.327 -1.140 1.00 0.00 C ATOM 80 CG ASP A 7 3.116 13.067 -0.698 1.00 0.00 C ATOM 81 OD1 ASP A 7 2.669 12.846 0.448 1.00 0.00 O ATOM 82 OD2 ASP A 7 2.586 13.868 -1.497 1.00 0.00 O ATOM 0 H ASP A 7 4.339 11.002 1.003 1.00 0.00 H new ATOM 0 HA ASP A 7 3.328 10.524 -1.680 1.00 0.00 H new ATOM 0 HB2 ASP A 7 5.200 12.621 -0.507 1.00 0.00 H new ATOM 0 HB3 ASP A 7 4.615 12.621 -2.159 1.00 0.00 H new ATOM 87 N CYS A 8 5.542 8.822 -1.399 1.00 0.00 N ATOM 88 CA CYS A 8 6.673 8.045 -1.879 1.00 0.00 C ATOM 89 C CYS A 8 6.266 7.020 -2.942 1.00 0.00 C ATOM 90 O CYS A 8 7.031 6.755 -3.869 1.00 0.00 O ATOM 91 CB CYS A 8 7.362 7.333 -0.715 1.00 0.00 C ATOM 92 SG CYS A 8 8.584 8.326 0.197 1.00 0.00 S ATOM 0 H CYS A 8 4.860 8.285 -0.863 1.00 0.00 H new ATOM 0 HA CYS A 8 7.366 8.747 -2.344 1.00 0.00 H new ATOM 0 HB2 CYS A 8 6.598 6.996 -0.015 1.00 0.00 H new ATOM 0 HB3 CYS A 8 7.858 6.442 -1.099 1.00 0.00 H new ATOM 97 N GLY A 9 5.076 6.430 -2.809 1.00 0.00 N ATOM 98 CA GLY A 9 4.649 5.437 -3.785 1.00 0.00 C ATOM 99 C GLY A 9 3.158 5.146 -3.771 1.00 0.00 C ATOM 100 O GLY A 9 2.348 6.019 -3.458 1.00 0.00 O ATOM 0 H GLY A 9 4.412 6.617 -2.058 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.931 5.779 -4.781 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.190 4.509 -3.602 1.00 0.00 H new ATOM 104 N SER A 10 2.796 3.908 -4.130 1.00 0.00 N ATOM 105 CA SER A 10 1.398 3.495 -4.180 1.00 0.00 C ATOM 106 C SER A 10 1.294 1.976 -4.326 1.00 0.00 C ATOM 107 O SER A 10 2.298 1.271 -4.224 1.00 0.00 O ATOM 108 CB SER A 10 0.697 4.207 -5.342 1.00 0.00 C ATOM 109 OG SER A 10 1.156 5.543 -5.464 1.00 0.00 O ATOM 0 H SER A 10 3.458 3.177 -4.390 1.00 0.00 H new ATOM 0 HA SER A 10 0.906 3.774 -3.248 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.883 3.667 -6.271 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.381 4.201 -5.181 1.00 0.00 H new ATOM 0 HG SER A 10 1.228 5.947 -4.574 1.00 0.00 H new ATOM 115 N PRO A 11 0.080 1.443 -4.557 1.00 0.00 N ATOM 116 CA PRO A 11 -0.128 0.000 -4.702 1.00 0.00 C ATOM 117 C PRO A 11 0.633 -0.566 -5.888 1.00 0.00 C ATOM 118 O PRO A 11 0.162 -0.522 -7.024 1.00 0.00 O ATOM 119 CB PRO A 11 -1.641 -0.138 -4.914 1.00 0.00 C ATOM 120 CG PRO A 11 -2.217 1.144 -4.419 1.00 0.00 C ATOM 121 CD PRO A 11 -1.178 2.189 -4.691 1.00 0.00 C ATOM 0 HA PRO A 11 0.235 -0.552 -3.835 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.879 -0.298 -5.965 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -2.041 -0.989 -4.363 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -3.150 1.377 -4.932 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.444 1.086 -3.354 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.289 2.619 -5.686 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.237 3.013 -3.979 1.00 0.00 H new ATOM 129 N GLY A 12 1.825 -1.078 -5.617 1.00 0.00 N ATOM 130 CA GLY A 12 2.652 -1.625 -6.674 1.00 0.00 C ATOM 131 C GLY A 12 3.946 -0.857 -6.791 1.00 0.00 C ATOM 132 O GLY A 12 4.930 -1.346 -7.345 1.00 0.00 O ATOM 0 H GLY A 12 2.235 -1.125 -4.684 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.864 -2.675 -6.471 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.113 -1.586 -7.621 1.00 0.00 H new ATOM 136 N ASN A 13 3.934 0.351 -6.240 1.00 0.00 N ATOM 137 CA ASN A 13 5.098 1.216 -6.236 1.00 0.00 C ATOM 138 C ASN A 13 5.521 1.472 -4.797 1.00 0.00 C ATOM 139 O ASN A 13 5.483 2.602 -4.316 1.00 0.00 O ATOM 140 CB ASN A 13 4.791 2.538 -6.942 1.00 0.00 C ATOM 141 CG ASN A 13 3.955 2.343 -8.192 1.00 0.00 C ATOM 142 OD1 ASN A 13 2.726 2.306 -8.131 1.00 0.00 O ATOM 143 ND2 ASN A 13 4.619 2.218 -9.335 1.00 0.00 N ATOM 0 H ASN A 13 3.115 0.754 -5.785 1.00 0.00 H new ATOM 0 HA ASN A 13 5.910 0.728 -6.775 1.00 0.00 H new ATOM 0 HB2 ASN A 13 4.264 3.200 -6.255 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.726 3.032 -7.206 1.00 0.00 H new ATOM 0 HD21 ASN A 13 4.110 2.085 -10.209 1.00 0.00 H new ATOM 0 HD22 ASN A 13 5.638 2.255 -9.339 1.00 0.00 H new ATOM 150 N PRO A 14 5.932 0.403 -4.099 1.00 0.00 N ATOM 151 CA PRO A 14 6.376 0.432 -2.723 1.00 0.00 C ATOM 152 C PRO A 14 6.761 1.824 -2.259 1.00 0.00 C ATOM 153 O PRO A 14 7.857 2.310 -2.535 1.00 0.00 O ATOM 154 CB PRO A 14 7.577 -0.514 -2.780 1.00 0.00 C ATOM 155 CG PRO A 14 7.304 -1.426 -3.953 1.00 0.00 C ATOM 156 CD PRO A 14 6.024 -0.954 -4.597 1.00 0.00 C ATOM 0 HA PRO A 14 5.608 0.139 -2.007 1.00 0.00 H new ATOM 0 HB2 PRO A 14 8.507 0.037 -2.917 1.00 0.00 H new ATOM 0 HB3 PRO A 14 7.676 -1.081 -1.854 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.128 -1.393 -4.666 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.210 -2.460 -3.622 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.076 -0.989 -5.685 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.168 -1.559 -4.299 1.00 0.00 H new ATOM 164 N CYS A 15 5.827 2.460 -1.565 1.00 0.00 N ATOM 165 CA CYS A 15 6.018 3.807 -1.060 1.00 0.00 C ATOM 166 C CYS A 15 7.474 4.104 -0.755 1.00 0.00 C ATOM 167 O CYS A 15 7.936 3.880 0.360 1.00 0.00 O ATOM 168 CB CYS A 15 5.189 4.035 0.199 1.00 0.00 C ATOM 169 SG CYS A 15 4.078 5.477 0.110 1.00 0.00 S ATOM 0 H CYS A 15 4.919 2.055 -1.338 1.00 0.00 H new ATOM 0 HA CYS A 15 5.688 4.484 -1.848 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.594 3.143 0.395 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.863 4.161 1.046 1.00 0.00 H new ATOM 174 N CYS A 16 8.161 4.655 -1.750 1.00 0.00 N ATOM 175 CA CYS A 16 9.557 5.067 -1.625 1.00 0.00 C ATOM 176 C CYS A 16 10.538 3.988 -2.059 1.00 0.00 C ATOM 177 O CYS A 16 11.573 3.787 -1.426 1.00 0.00 O ATOM 178 CB CYS A 16 9.874 5.561 -0.205 1.00 0.00 C ATOM 179 SG CYS A 16 10.339 7.330 -0.114 1.00 0.00 S ATOM 0 H CYS A 16 7.763 4.830 -2.673 1.00 0.00 H new ATOM 0 HA CYS A 16 9.687 5.901 -2.314 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.004 5.392 0.429 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.687 4.961 0.203 1.00 0.00 H new ATOM 184 N ASP A 17 10.221 3.322 -3.164 1.00 0.00 N ATOM 185 CA ASP A 17 11.087 2.283 -3.705 1.00 0.00 C ATOM 186 C ASP A 17 12.295 2.894 -4.408 1.00 0.00 C ATOM 187 O ASP A 17 13.259 2.196 -4.729 1.00 0.00 O ATOM 188 CB ASP A 17 10.310 1.404 -4.685 1.00 0.00 C ATOM 189 CG ASP A 17 9.364 2.206 -5.557 1.00 0.00 C ATOM 190 OD1 ASP A 17 9.514 3.445 -5.612 1.00 0.00 O ATOM 191 OD2 ASP A 17 8.475 1.595 -6.186 1.00 0.00 O ATOM 0 H ASP A 17 9.370 3.484 -3.702 1.00 0.00 H new ATOM 0 HA ASP A 17 11.440 1.671 -2.875 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.012 0.862 -5.318 1.00 0.00 H new ATOM 0 HB3 ASP A 17 9.742 0.658 -4.128 1.00 0.00 H new ATOM 196 N ALA A 18 12.230 4.201 -4.664 1.00 0.00 N ATOM 197 CA ALA A 18 13.312 4.909 -5.341 1.00 0.00 C ATOM 198 C ALA A 18 13.219 4.740 -6.853 1.00 0.00 C ATOM 199 O ALA A 18 13.469 5.676 -7.613 1.00 0.00 O ATOM 200 CB ALA A 18 14.661 4.419 -4.835 1.00 0.00 C ATOM 0 H ALA A 18 11.437 4.790 -4.411 1.00 0.00 H new ATOM 0 HA ALA A 18 13.215 5.971 -5.115 1.00 0.00 H new ATOM 0 HB1 ALA A 18 15.459 4.955 -5.348 1.00 0.00 H new ATOM 0 HB2 ALA A 18 14.734 4.599 -3.762 1.00 0.00 H new ATOM 0 HB3 ALA A 18 14.757 3.351 -5.031 1.00 0.00 H new ATOM 206 N ALA A 19 12.859 3.536 -7.277 1.00 0.00 N ATOM 207 CA ALA A 19 12.729 3.218 -8.688 1.00 0.00 C ATOM 208 C ALA A 19 12.082 1.848 -8.865 1.00 0.00 C ATOM 209 O ALA A 19 11.320 1.623 -9.805 1.00 0.00 O ATOM 210 CB ALA A 19 14.090 3.261 -9.358 1.00 0.00 C ATOM 0 H ALA A 19 12.650 2.757 -6.653 1.00 0.00 H new ATOM 0 HA ALA A 19 12.087 3.961 -9.161 1.00 0.00 H new ATOM 0 HB1 ALA A 19 13.983 3.021 -10.416 1.00 0.00 H new ATOM 0 HB2 ALA A 19 14.516 4.259 -9.254 1.00 0.00 H new ATOM 0 HB3 ALA A 19 14.751 2.534 -8.886 1.00 0.00 H new ATOM 216 N THR A 20 12.389 0.937 -7.943 1.00 0.00 N ATOM 217 CA THR A 20 11.839 -0.411 -7.977 1.00 0.00 C ATOM 218 C THR A 20 11.704 -0.955 -6.560 1.00 0.00 C ATOM 219 O THR A 20 12.559 -0.701 -5.711 1.00 0.00 O ATOM 220 CB THR A 20 12.730 -1.332 -8.812 1.00 0.00 C ATOM 221 OG1 THR A 20 13.260 -0.640 -9.928 1.00 0.00 O ATOM 222 CG2 THR A 20 12.006 -2.556 -9.331 1.00 0.00 C ATOM 0 H THR A 20 13.019 1.112 -7.161 1.00 0.00 H new ATOM 0 HA THR A 20 10.852 -0.373 -8.438 1.00 0.00 H new ATOM 0 HB THR A 20 13.522 -1.658 -8.137 1.00 0.00 H new ATOM 0 HG1 THR A 20 13.828 -1.245 -10.449 1.00 0.00 H new ATOM 0 HG21 THR A 20 12.695 -3.166 -9.915 1.00 0.00 H new ATOM 0 HG22 THR A 20 11.628 -3.139 -8.491 1.00 0.00 H new ATOM 0 HG23 THR A 20 11.173 -2.246 -9.962 1.00 0.00 H new ATOM 230 N CYS A 21 10.623 -1.691 -6.306 1.00 0.00 N ATOM 231 CA CYS A 21 10.375 -2.260 -4.983 1.00 0.00 C ATOM 232 C CYS A 21 11.685 -2.597 -4.278 1.00 0.00 C ATOM 233 O CYS A 21 12.235 -3.685 -4.450 1.00 0.00 O ATOM 234 CB CYS A 21 9.488 -3.510 -5.096 1.00 0.00 C ATOM 235 SG CYS A 21 8.044 -3.307 -6.199 1.00 0.00 S ATOM 0 H CYS A 21 9.906 -1.907 -6.998 1.00 0.00 H new ATOM 0 HA CYS A 21 9.852 -1.513 -4.385 1.00 0.00 H new ATOM 0 HB2 CYS A 21 10.094 -4.340 -5.458 1.00 0.00 H new ATOM 0 HB3 CYS A 21 9.136 -3.783 -4.101 1.00 0.00 H new ATOM 240 N LYS A 22 12.185 -1.645 -3.486 1.00 0.00 N ATOM 241 CA LYS A 22 13.436 -1.833 -2.759 1.00 0.00 C ATOM 242 C LYS A 22 13.670 -0.721 -1.731 1.00 0.00 C ATOM 243 O LYS A 22 14.814 -0.414 -1.397 1.00 0.00 O ATOM 244 CB LYS A 22 14.609 -1.882 -3.740 1.00 0.00 C ATOM 245 CG LYS A 22 15.787 -2.702 -3.238 1.00 0.00 C ATOM 246 CD LYS A 22 17.110 -2.123 -3.714 1.00 0.00 C ATOM 247 CE LYS A 22 18.272 -2.621 -2.870 1.00 0.00 C ATOM 248 NZ LYS A 22 18.507 -1.754 -1.682 1.00 0.00 N ATOM 0 H LYS A 22 11.741 -0.739 -3.334 1.00 0.00 H new ATOM 0 HA LYS A 22 13.365 -2.778 -2.221 1.00 0.00 H new ATOM 0 HB2 LYS A 22 14.264 -2.299 -4.686 1.00 0.00 H new ATOM 0 HB3 LYS A 22 14.945 -0.865 -3.943 1.00 0.00 H new ATOM 0 HG2 LYS A 22 15.773 -2.733 -2.149 1.00 0.00 H new ATOM 0 HG3 LYS A 22 15.692 -3.730 -3.587 1.00 0.00 H new ATOM 0 HD2 LYS A 22 17.273 -2.395 -4.757 1.00 0.00 H new ATOM 0 HD3 LYS A 22 17.068 -1.035 -3.672 1.00 0.00 H new ATOM 0 HE2 LYS A 22 18.071 -3.641 -2.541 1.00 0.00 H new ATOM 0 HE3 LYS A 22 19.175 -2.655 -3.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 19.307 -2.127 -1.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 18.724 -0.786 -1.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 17.654 -1.742 -1.087 1.00 0.00 H new ATOM 262 N LEU A 23 12.590 -0.116 -1.232 1.00 0.00 N ATOM 263 CA LEU A 23 12.705 0.957 -0.251 1.00 0.00 C ATOM 264 C LEU A 23 13.206 0.430 1.091 1.00 0.00 C ATOM 265 O LEU A 23 12.632 -0.495 1.664 1.00 0.00 O ATOM 266 CB LEU A 23 11.353 1.652 -0.071 1.00 0.00 C ATOM 267 CG LEU A 23 10.313 0.880 0.744 1.00 0.00 C ATOM 268 CD1 LEU A 23 8.974 1.590 0.691 1.00 0.00 C ATOM 269 CD2 LEU A 23 10.172 -0.540 0.227 1.00 0.00 C ATOM 0 H LEU A 23 11.632 -0.352 -1.491 1.00 0.00 H new ATOM 0 HA LEU A 23 13.433 1.677 -0.623 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.522 2.616 0.410 1.00 0.00 H new ATOM 0 HB3 LEU A 23 10.936 1.856 -1.057 1.00 0.00 H new ATOM 0 HG LEU A 23 10.651 0.838 1.779 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.242 1.031 1.275 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.078 2.593 1.104 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.638 1.657 -0.344 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.428 -1.071 0.820 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.856 -0.518 -0.816 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.131 -1.052 0.305 1.00 0.00 H new ATOM 281 N ARG A 24 14.283 1.030 1.587 1.00 0.00 N ATOM 282 CA ARG A 24 14.866 0.625 2.861 1.00 0.00 C ATOM 283 C ARG A 24 14.054 1.171 4.033 1.00 0.00 C ATOM 284 O ARG A 24 14.418 0.980 5.193 1.00 0.00 O ATOM 285 CB ARG A 24 16.313 1.111 2.960 1.00 0.00 C ATOM 286 CG ARG A 24 17.115 0.899 1.686 1.00 0.00 C ATOM 287 CD ARG A 24 18.565 1.321 1.863 1.00 0.00 C ATOM 288 NE ARG A 24 18.886 2.515 1.086 1.00 0.00 N ATOM 289 CZ ARG A 24 19.959 3.268 1.304 1.00 0.00 C ATOM 290 NH1 ARG A 24 20.808 2.953 2.273 1.00 0.00 N ATOM 291 NH2 ARG A 24 20.184 4.339 0.554 1.00 0.00 N ATOM 0 H ARG A 24 14.770 1.799 1.126 1.00 0.00 H new ATOM 0 HA ARG A 24 14.850 -0.464 2.908 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.315 2.172 3.208 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.807 0.591 3.781 1.00 0.00 H new ATOM 0 HG2 ARG A 24 17.073 -0.152 1.399 1.00 0.00 H new ATOM 0 HG3 ARG A 24 16.666 1.469 0.873 1.00 0.00 H new ATOM 0 HD2 ARG A 24 18.761 1.512 2.918 1.00 0.00 H new ATOM 0 HD3 ARG A 24 19.220 0.504 1.560 1.00 0.00 H new ATOM 0 HE ARG A 24 18.252 2.786 0.335 1.00 0.00 H new ATOM 0 HH11 ARG A 24 20.638 2.131 2.853 1.00 0.00 H new ATOM 0 HH12 ARG A 24 21.631 3.533 2.438 1.00 0.00 H new ATOM 0 HH21 ARG A 24 19.533 4.586 -0.191 1.00 0.00 H new ATOM 0 HH22 ARG A 24 21.008 4.916 0.723 1.00 0.00 H new ATOM 305 N GLN A 25 12.952 1.849 3.724 1.00 0.00 N ATOM 306 CA GLN A 25 12.092 2.418 4.756 1.00 0.00 C ATOM 307 C GLN A 25 10.819 1.594 4.921 1.00 0.00 C ATOM 308 O GLN A 25 9.894 1.998 5.626 1.00 0.00 O ATOM 309 CB GLN A 25 11.735 3.865 4.410 1.00 0.00 C ATOM 310 CG GLN A 25 11.253 4.674 5.603 1.00 0.00 C ATOM 311 CD GLN A 25 12.213 4.611 6.775 1.00 0.00 C ATOM 312 OE1 GLN A 25 13.319 5.146 6.716 1.00 0.00 O ATOM 313 NE2 GLN A 25 11.793 3.952 7.849 1.00 0.00 N ATOM 0 H GLN A 25 12.634 2.017 2.769 1.00 0.00 H new ATOM 0 HA GLN A 25 12.639 2.400 5.699 1.00 0.00 H new ATOM 0 HB2 GLN A 25 12.609 4.353 3.980 1.00 0.00 H new ATOM 0 HB3 GLN A 25 10.960 3.866 3.644 1.00 0.00 H new ATOM 0 HG2 GLN A 25 11.119 5.713 5.303 1.00 0.00 H new ATOM 0 HG3 GLN A 25 10.277 4.305 5.917 1.00 0.00 H new ATOM 0 HE21 GLN A 25 10.867 3.523 7.855 1.00 0.00 H new ATOM 0 HE22 GLN A 25 12.396 3.875 8.668 1.00 0.00 H new ATOM 322 N GLY A 26 10.779 0.437 4.266 1.00 0.00 N ATOM 323 CA GLY A 26 9.617 -0.428 4.350 1.00 0.00 C ATOM 324 C GLY A 26 8.317 0.345 4.446 1.00 0.00 C ATOM 325 O GLY A 26 7.915 0.767 5.530 1.00 0.00 O ATOM 0 H GLY A 26 11.533 0.083 3.677 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.586 -1.074 3.473 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.714 -1.076 5.221 1.00 0.00 H new ATOM 329 N ALA A 27 7.661 0.532 3.306 1.00 0.00 N ATOM 330 CA ALA A 27 6.403 1.258 3.258 1.00 0.00 C ATOM 331 C ALA A 27 5.215 0.298 3.182 1.00 0.00 C ATOM 332 O ALA A 27 4.418 0.352 2.246 1.00 0.00 O ATOM 333 CB ALA A 27 6.402 2.214 2.075 1.00 0.00 C ATOM 0 H ALA A 27 7.983 0.188 2.401 1.00 0.00 H new ATOM 0 HA ALA A 27 6.301 1.835 4.177 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.456 2.755 2.045 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.223 2.924 2.180 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.527 1.649 1.151 1.00 0.00 H new ATOM 339 N GLN A 28 5.112 -0.584 4.173 1.00 0.00 N ATOM 340 CA GLN A 28 4.032 -1.569 4.226 1.00 0.00 C ATOM 341 C GLN A 28 2.660 -0.909 4.311 1.00 0.00 C ATOM 342 O GLN A 28 2.324 -0.284 5.317 1.00 0.00 O ATOM 343 CB GLN A 28 4.202 -2.479 5.432 1.00 0.00 C ATOM 344 CG GLN A 28 5.636 -2.856 5.711 1.00 0.00 C ATOM 345 CD GLN A 28 6.044 -2.591 7.147 1.00 0.00 C ATOM 346 OE1 GLN A 28 6.012 -3.489 7.989 1.00 0.00 O ATOM 347 NE2 GLN A 28 6.430 -1.353 7.434 1.00 0.00 N ATOM 0 H GLN A 28 5.766 -0.638 4.954 1.00 0.00 H new ATOM 0 HA GLN A 28 4.088 -2.146 3.303 1.00 0.00 H new ATOM 0 HB2 GLN A 28 3.788 -1.984 6.311 1.00 0.00 H new ATOM 0 HB3 GLN A 28 3.621 -3.388 5.275 1.00 0.00 H new ATOM 0 HG2 GLN A 28 5.779 -3.913 5.486 1.00 0.00 H new ATOM 0 HG3 GLN A 28 6.291 -2.296 5.043 1.00 0.00 H new ATOM 0 HE21 GLN A 28 6.441 -0.640 6.705 1.00 0.00 H new ATOM 0 HE22 GLN A 28 6.715 -1.115 8.384 1.00 0.00 H new ATOM 356 N CYS A 29 1.868 -1.059 3.259 1.00 0.00 N ATOM 357 CA CYS A 29 0.530 -0.484 3.229 1.00 0.00 C ATOM 358 C CYS A 29 0.610 1.000 3.519 1.00 0.00 C ATOM 359 O CYS A 29 -0.115 1.525 4.365 1.00 0.00 O ATOM 360 CB CYS A 29 -0.381 -1.169 4.253 1.00 0.00 C ATOM 361 SG CYS A 29 -0.990 -2.809 3.740 1.00 0.00 S ATOM 0 H CYS A 29 2.127 -1.573 2.417 1.00 0.00 H new ATOM 0 HA CYS A 29 0.106 -0.640 2.237 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.163 -1.274 5.192 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.236 -0.523 4.450 1.00 0.00 H new ATOM 366 N ALA A 30 1.502 1.668 2.809 1.00 0.00 N ATOM 367 CA ALA A 30 1.691 3.101 2.984 1.00 0.00 C ATOM 368 C ALA A 30 0.663 3.861 2.154 1.00 0.00 C ATOM 369 O ALA A 30 -0.507 3.482 2.135 1.00 0.00 O ATOM 370 CB ALA A 30 3.111 3.494 2.603 1.00 0.00 C ATOM 0 H ALA A 30 2.107 1.244 2.106 1.00 0.00 H new ATOM 0 HA ALA A 30 1.543 3.361 4.032 1.00 0.00 H new ATOM 0 HB1 ALA A 30 3.240 4.568 2.738 1.00 0.00 H new ATOM 0 HB2 ALA A 30 3.819 2.961 3.238 1.00 0.00 H new ATOM 0 HB3 ALA A 30 3.293 3.235 1.560 1.00 0.00 H new ATOM 376 N GLU A 31 1.092 4.905 1.440 1.00 0.00 N ATOM 377 CA GLU A 31 0.182 5.653 0.577 1.00 0.00 C ATOM 378 C GLU A 31 -0.232 4.740 -0.561 1.00 0.00 C ATOM 379 O GLU A 31 0.118 4.962 -1.720 1.00 0.00 O ATOM 380 CB GLU A 31 0.857 6.907 0.018 1.00 0.00 C ATOM 381 CG GLU A 31 0.091 7.550 -1.127 1.00 0.00 C ATOM 382 CD GLU A 31 -0.311 8.981 -0.829 1.00 0.00 C ATOM 383 OE1 GLU A 31 0.588 9.811 -0.582 1.00 0.00 O ATOM 384 OE2 GLU A 31 -1.526 9.271 -0.842 1.00 0.00 O ATOM 0 H GLU A 31 2.053 5.247 1.443 1.00 0.00 H new ATOM 0 HA GLU A 31 -0.686 5.976 1.152 1.00 0.00 H new ATOM 0 HB2 GLU A 31 0.974 7.635 0.821 1.00 0.00 H new ATOM 0 HB3 GLU A 31 1.858 6.648 -0.326 1.00 0.00 H new ATOM 0 HG2 GLU A 31 0.705 7.529 -2.027 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -0.802 6.962 -1.337 1.00 0.00 H new ATOM 391 N GLY A 32 -0.931 3.678 -0.200 1.00 0.00 N ATOM 392 CA GLY A 32 -1.340 2.688 -1.158 1.00 0.00 C ATOM 393 C GLY A 32 -0.475 1.453 -1.028 1.00 0.00 C ATOM 394 O GLY A 32 0.663 1.537 -0.565 1.00 0.00 O ATOM 0 H GLY A 32 -1.225 3.486 0.758 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.386 2.427 -1.000 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.261 3.092 -2.167 1.00 0.00 H new ATOM 398 N LEU A 33 -1.014 0.305 -1.391 1.00 0.00 N ATOM 399 CA LEU A 33 -0.280 -0.948 -1.263 1.00 0.00 C ATOM 400 C LEU A 33 1.210 -0.808 -1.590 1.00 0.00 C ATOM 401 O LEU A 33 1.647 0.177 -2.186 1.00 0.00 O ATOM 402 CB LEU A 33 -0.908 -2.030 -2.132 1.00 0.00 C ATOM 403 CG LEU A 33 -1.291 -3.299 -1.375 1.00 0.00 C ATOM 404 CD1 LEU A 33 -0.071 -4.172 -1.147 1.00 0.00 C ATOM 405 CD2 LEU A 33 -1.937 -2.952 -0.044 1.00 0.00 C ATOM 0 H LEU A 33 -1.954 0.210 -1.776 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.348 -1.237 -0.214 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.799 -1.624 -2.611 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.210 -2.292 -2.927 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.010 -3.852 -1.980 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.364 -5.072 -0.606 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.362 -4.451 -2.108 1.00 0.00 H new ATOM 0 HD13 LEU A 33 0.666 -3.621 -0.563 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -2.203 -3.869 0.481 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.236 -2.377 0.562 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -2.836 -2.360 -0.219 1.00 0.00 H new ATOM 417 N CYS A 34 1.976 -1.821 -1.176 1.00 0.00 N ATOM 418 CA CYS A 34 3.423 -1.872 -1.384 1.00 0.00 C ATOM 419 C CYS A 34 3.816 -3.185 -2.063 1.00 0.00 C ATOM 420 O CYS A 34 3.049 -4.147 -2.047 1.00 0.00 O ATOM 421 CB CYS A 34 4.133 -1.726 -0.031 1.00 0.00 C ATOM 422 SG CYS A 34 5.947 -1.582 -0.112 1.00 0.00 S ATOM 0 H CYS A 34 1.605 -2.634 -0.684 1.00 0.00 H new ATOM 0 HA CYS A 34 3.726 -1.053 -2.036 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.738 -0.845 0.474 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.881 -2.588 0.587 1.00 0.00 H new ATOM 427 N CYS A 35 5.001 -3.222 -2.673 1.00 0.00 N ATOM 428 CA CYS A 35 5.450 -4.431 -3.363 1.00 0.00 C ATOM 429 C CYS A 35 6.843 -4.870 -2.911 1.00 0.00 C ATOM 430 O CYS A 35 7.305 -5.952 -3.274 1.00 0.00 O ATOM 431 CB CYS A 35 5.434 -4.212 -4.891 1.00 0.00 C ATOM 432 SG CYS A 35 6.864 -4.915 -5.799 1.00 0.00 S ATOM 0 H CYS A 35 5.658 -2.442 -2.704 1.00 0.00 H new ATOM 0 HA CYS A 35 4.755 -5.229 -3.102 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.519 -4.647 -5.294 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.391 -3.141 -5.087 1.00 0.00 H new ATOM 437 N ASP A 36 7.516 -4.025 -2.151 1.00 0.00 N ATOM 438 CA ASP A 36 8.868 -4.330 -1.692 1.00 0.00 C ATOM 439 C ASP A 36 8.861 -5.120 -0.387 1.00 0.00 C ATOM 440 O ASP A 36 7.806 -5.400 0.184 1.00 0.00 O ATOM 441 CB ASP A 36 9.658 -3.033 -1.509 1.00 0.00 C ATOM 442 CG ASP A 36 11.157 -3.256 -1.538 1.00 0.00 C ATOM 443 OD1 ASP A 36 11.607 -4.173 -2.257 1.00 0.00 O ATOM 444 OD2 ASP A 36 11.879 -2.521 -0.835 1.00 0.00 O ATOM 0 H ASP A 36 7.154 -3.124 -1.837 1.00 0.00 H new ATOM 0 HA ASP A 36 9.344 -4.950 -2.452 1.00 0.00 H new ATOM 0 HB2 ASP A 36 9.383 -2.330 -2.296 1.00 0.00 H new ATOM 0 HB3 ASP A 36 9.381 -2.574 -0.560 1.00 0.00 H new ATOM 449 N GLN A 37 10.055 -5.468 0.088 1.00 0.00 N ATOM 450 CA GLN A 37 10.190 -6.204 1.330 1.00 0.00 C ATOM 451 C GLN A 37 9.426 -5.494 2.437 1.00 0.00 C ATOM 452 O GLN A 37 9.090 -6.101 3.452 1.00 0.00 O ATOM 453 CB GLN A 37 11.666 -6.344 1.711 1.00 0.00 C ATOM 454 CG GLN A 37 12.541 -6.854 0.578 1.00 0.00 C ATOM 455 CD GLN A 37 13.845 -6.090 0.458 1.00 0.00 C ATOM 456 OE1 GLN A 37 14.048 -5.077 1.127 1.00 0.00 O ATOM 457 NE2 GLN A 37 14.738 -6.574 -0.398 1.00 0.00 N ATOM 0 H GLN A 37 10.939 -5.250 -0.372 1.00 0.00 H new ATOM 0 HA GLN A 37 9.773 -7.202 1.194 1.00 0.00 H new ATOM 0 HB2 GLN A 37 12.041 -5.375 2.041 1.00 0.00 H new ATOM 0 HB3 GLN A 37 11.751 -7.024 2.559 1.00 0.00 H new ATOM 0 HG2 GLN A 37 12.757 -7.910 0.738 1.00 0.00 H new ATOM 0 HG3 GLN A 37 11.993 -6.779 -0.361 1.00 0.00 H new ATOM 0 HE21 GLN A 37 14.528 -7.417 -0.932 1.00 0.00 H new ATOM 0 HE22 GLN A 37 15.634 -6.103 -0.521 1.00 0.00 H new ATOM 466 N CYS A 38 9.155 -4.199 2.217 1.00 0.00 N ATOM 467 CA CYS A 38 8.419 -3.367 3.171 1.00 0.00 C ATOM 468 C CYS A 38 7.604 -4.225 4.134 1.00 0.00 C ATOM 469 O CYS A 38 7.779 -4.143 5.348 1.00 0.00 O ATOM 470 CB CYS A 38 7.501 -2.386 2.409 1.00 0.00 C ATOM 471 SG CYS A 38 6.585 -3.142 1.022 1.00 0.00 S ATOM 0 H CYS A 38 9.441 -3.703 1.373 1.00 0.00 H new ATOM 0 HA CYS A 38 9.138 -2.798 3.761 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.786 -1.956 3.110 1.00 0.00 H new ATOM 0 HB3 CYS A 38 8.105 -1.564 2.025 1.00 0.00 H new ATOM 476 N ARG A 39 6.728 -5.044 3.558 1.00 0.00 N ATOM 477 CA ARG A 39 5.844 -5.945 4.299 1.00 0.00 C ATOM 478 C ARG A 39 4.428 -5.383 4.276 1.00 0.00 C ATOM 479 O ARG A 39 4.147 -4.451 3.522 1.00 0.00 O ATOM 480 CB ARG A 39 6.320 -6.199 5.741 1.00 0.00 C ATOM 481 CG ARG A 39 7.701 -6.828 5.826 1.00 0.00 C ATOM 482 CD ARG A 39 7.774 -8.119 5.025 1.00 0.00 C ATOM 483 NE ARG A 39 8.613 -9.120 5.678 1.00 0.00 N ATOM 484 CZ ARG A 39 8.186 -9.913 6.655 1.00 0.00 C ATOM 485 NH1 ARG A 39 6.936 -9.821 7.088 1.00 0.00 N ATOM 486 NH2 ARG A 39 9.009 -10.799 7.200 1.00 0.00 N ATOM 0 H ARG A 39 6.609 -5.103 2.547 1.00 0.00 H new ATOM 0 HA ARG A 39 5.863 -6.917 3.806 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.327 -5.254 6.284 1.00 0.00 H new ATOM 0 HB3 ARG A 39 5.603 -6.849 6.242 1.00 0.00 H new ATOM 0 HG2 ARG A 39 8.446 -6.125 5.454 1.00 0.00 H new ATOM 0 HG3 ARG A 39 7.946 -7.031 6.868 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.769 -8.520 4.890 1.00 0.00 H new ATOM 0 HD3 ARG A 39 8.169 -7.907 4.031 1.00 0.00 H new ATOM 0 HE ARG A 39 9.580 -9.216 5.367 1.00 0.00 H new ATOM 0 HH11 ARG A 39 6.301 -9.141 6.671 1.00 0.00 H new ATOM 0 HH12 ARG A 39 6.610 -10.431 7.838 1.00 0.00 H new ATOM 0 HH21 ARG A 39 9.971 -10.872 6.869 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.680 -11.407 7.950 1.00 0.00 H new ATOM 500 N PHE A 40 3.528 -5.953 5.064 1.00 0.00 N ATOM 501 CA PHE A 40 2.147 -5.486 5.066 1.00 0.00 C ATOM 502 C PHE A 40 1.417 -5.844 6.356 1.00 0.00 C ATOM 503 O PHE A 40 1.742 -6.826 7.024 1.00 0.00 O ATOM 504 CB PHE A 40 1.425 -6.052 3.846 1.00 0.00 C ATOM 505 CG PHE A 40 2.240 -5.909 2.592 1.00 0.00 C ATOM 506 CD1 PHE A 40 3.196 -6.855 2.257 1.00 0.00 C ATOM 507 CD2 PHE A 40 2.071 -4.812 1.764 1.00 0.00 C ATOM 508 CE1 PHE A 40 3.964 -6.711 1.121 1.00 0.00 C ATOM 509 CE2 PHE A 40 2.839 -4.662 0.630 1.00 0.00 C ATOM 510 CZ PHE A 40 3.786 -5.612 0.306 1.00 0.00 C ATOM 0 H PHE A 40 3.722 -6.726 5.700 1.00 0.00 H new ATOM 0 HA PHE A 40 2.152 -4.397 5.013 1.00 0.00 H new ATOM 0 HB2 PHE A 40 1.201 -7.105 4.014 1.00 0.00 H new ATOM 0 HB3 PHE A 40 0.472 -5.539 3.719 1.00 0.00 H new ATOM 0 HD1 PHE A 40 3.341 -7.715 2.894 1.00 0.00 H new ATOM 0 HD2 PHE A 40 1.329 -4.066 2.010 1.00 0.00 H new ATOM 0 HE1 PHE A 40 4.703 -7.457 0.870 1.00 0.00 H new ATOM 0 HE2 PHE A 40 2.700 -3.800 -0.006 1.00 0.00 H new ATOM 0 HZ PHE A 40 4.387 -5.495 -0.584 1.00 0.00 H new ATOM 520 N MET A 41 0.443 -5.010 6.705 1.00 0.00 N ATOM 521 CA MET A 41 -0.339 -5.180 7.920 1.00 0.00 C ATOM 522 C MET A 41 -1.060 -6.532 7.973 1.00 0.00 C ATOM 523 O MET A 41 -0.439 -7.562 8.233 1.00 0.00 O ATOM 524 CB MET A 41 -1.343 -4.031 8.050 1.00 0.00 C ATOM 525 CG MET A 41 -2.195 -4.105 9.307 1.00 0.00 C ATOM 526 SD MET A 41 -1.553 -3.078 10.643 1.00 0.00 S ATOM 527 CE MET A 41 -3.009 -2.125 11.066 1.00 0.00 C ATOM 0 H MET A 41 0.175 -4.197 6.151 1.00 0.00 H new ATOM 0 HA MET A 41 0.353 -5.163 8.762 1.00 0.00 H new ATOM 0 HB2 MET A 41 -0.802 -3.085 8.043 1.00 0.00 H new ATOM 0 HB3 MET A 41 -1.997 -4.031 7.178 1.00 0.00 H new ATOM 0 HG2 MET A 41 -3.212 -3.793 9.071 1.00 0.00 H new ATOM 0 HG3 MET A 41 -2.250 -5.140 9.644 1.00 0.00 H new ATOM 0 HE1 MET A 41 -2.920 -1.760 12.089 1.00 0.00 H new ATOM 0 HE2 MET A 41 -3.100 -1.278 10.386 1.00 0.00 H new ATOM 0 HE3 MET A 41 -3.894 -2.756 10.981 1.00 0.00 H new ATOM 537 N LYS A 42 -2.376 -6.515 7.746 1.00 0.00 N ATOM 538 CA LYS A 42 -3.196 -7.720 7.791 1.00 0.00 C ATOM 539 C LYS A 42 -4.623 -7.337 8.137 1.00 0.00 C ATOM 540 O LYS A 42 -5.579 -8.023 7.774 1.00 0.00 O ATOM 541 CB LYS A 42 -2.657 -8.711 8.827 1.00 0.00 C ATOM 542 CG LYS A 42 -1.927 -9.894 8.216 1.00 0.00 C ATOM 543 CD LYS A 42 -2.817 -10.647 7.243 1.00 0.00 C ATOM 544 CE LYS A 42 -2.305 -12.057 6.994 1.00 0.00 C ATOM 545 NZ LYS A 42 -3.313 -13.087 7.368 1.00 0.00 N ATOM 0 H LYS A 42 -2.898 -5.667 7.527 1.00 0.00 H new ATOM 0 HA LYS A 42 -3.167 -8.203 6.814 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -1.980 -8.186 9.501 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -3.486 -9.079 9.431 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -1.033 -9.545 7.699 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -1.596 -10.568 9.006 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -3.832 -10.692 7.637 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -2.866 -10.105 6.299 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -2.045 -12.168 5.941 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -1.392 -12.218 7.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -2.926 -14.035 7.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -3.542 -12.997 8.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -4.176 -12.949 6.804 1.00 0.00 H new ATOM 559 N GLU A 43 -4.745 -6.214 8.826 1.00 0.00 N ATOM 560 CA GLU A 43 -6.038 -5.681 9.220 1.00 0.00 C ATOM 561 C GLU A 43 -6.344 -4.446 8.392 1.00 0.00 C ATOM 562 O GLU A 43 -5.458 -3.636 8.135 1.00 0.00 O ATOM 563 CB GLU A 43 -6.052 -5.331 10.705 1.00 0.00 C ATOM 564 CG GLU A 43 -7.449 -5.235 11.295 1.00 0.00 C ATOM 565 CD GLU A 43 -7.969 -3.812 11.332 1.00 0.00 C ATOM 566 OE1 GLU A 43 -7.398 -2.953 10.627 1.00 0.00 O ATOM 567 OE2 GLU A 43 -8.947 -3.555 12.065 1.00 0.00 O ATOM 0 H GLU A 43 -3.952 -5.648 9.127 1.00 0.00 H new ATOM 0 HA GLU A 43 -6.800 -6.440 9.044 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.487 -6.085 11.253 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -5.539 -4.380 10.850 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.130 -5.852 10.709 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.441 -5.642 12.306 1.00 0.00 H new ATOM 574 N GLY A 44 -7.588 -4.330 7.958 1.00 0.00 N ATOM 575 CA GLY A 44 -8.003 -3.211 7.130 1.00 0.00 C ATOM 576 C GLY A 44 -7.202 -1.953 7.332 1.00 0.00 C ATOM 577 O GLY A 44 -7.621 -1.057 8.064 1.00 0.00 O ATOM 0 H GLY A 44 -8.329 -4.999 8.166 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.935 -3.506 6.083 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -9.052 -2.995 7.333 1.00 0.00 H new ATOM 581 N THR A 45 -6.058 -1.860 6.664 1.00 0.00 N ATOM 582 CA THR A 45 -5.244 -0.666 6.781 1.00 0.00 C ATOM 583 C THR A 45 -5.467 0.234 5.574 1.00 0.00 C ATOM 584 O THR A 45 -6.208 1.212 5.645 1.00 0.00 O ATOM 585 CB THR A 45 -3.774 -1.033 6.936 1.00 0.00 C ATOM 586 OG1 THR A 45 -3.609 -2.019 7.938 1.00 0.00 O ATOM 587 CG2 THR A 45 -2.912 0.147 7.305 1.00 0.00 C ATOM 0 H THR A 45 -5.683 -2.582 6.049 1.00 0.00 H new ATOM 0 HA THR A 45 -5.542 -0.118 7.675 1.00 0.00 H new ATOM 0 HB THR A 45 -3.457 -1.407 5.962 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.149 -2.806 7.715 1.00 0.00 H new ATOM 0 HG21 THR A 45 -1.875 -0.176 7.402 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.984 0.908 6.528 1.00 0.00 H new ATOM 0 HG23 THR A 45 -3.252 0.564 8.253 1.00 0.00 H new ATOM 595 N ILE A 46 -4.845 -0.124 4.468 1.00 0.00 N ATOM 596 CA ILE A 46 -4.986 0.624 3.225 1.00 0.00 C ATOM 597 C ILE A 46 -4.458 -0.182 2.032 1.00 0.00 C ATOM 598 O ILE A 46 -3.266 -0.151 1.721 1.00 0.00 O ATOM 599 CB ILE A 46 -4.290 2.017 3.315 1.00 0.00 C ATOM 600 CG1 ILE A 46 -5.342 3.108 3.522 1.00 0.00 C ATOM 601 CG2 ILE A 46 -3.455 2.336 2.077 1.00 0.00 C ATOM 602 CD1 ILE A 46 -5.479 3.557 4.959 1.00 0.00 C ATOM 0 H ILE A 46 -4.231 -0.935 4.401 1.00 0.00 H new ATOM 0 HA ILE A 46 -6.050 0.799 3.066 1.00 0.00 H new ATOM 0 HB ILE A 46 -3.609 1.983 4.165 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -5.086 3.969 2.905 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -6.307 2.741 3.172 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.993 3.317 2.192 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -2.678 1.581 1.958 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -4.097 2.339 1.196 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -6.243 4.331 5.027 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -5.766 2.708 5.580 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -4.526 3.956 5.308 1.00 0.00 H new ATOM 614 N CYS A 47 -5.359 -0.891 1.357 1.00 0.00 N ATOM 615 CA CYS A 47 -4.985 -1.678 0.188 1.00 0.00 C ATOM 616 C CYS A 47 -5.251 -0.869 -1.084 1.00 0.00 C ATOM 617 O CYS A 47 -5.226 -1.402 -2.193 1.00 0.00 O ATOM 618 CB CYS A 47 -5.728 -3.029 0.194 1.00 0.00 C ATOM 619 SG CYS A 47 -6.681 -3.439 -1.310 1.00 0.00 S ATOM 0 H CYS A 47 -6.349 -0.936 1.599 1.00 0.00 H new ATOM 0 HA CYS A 47 -3.919 -1.902 0.218 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -4.997 -3.820 0.361 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -6.410 -3.040 1.044 1.00 0.00 H new ATOM 624 N ARG A 48 -5.488 0.435 -0.890 1.00 0.00 N ATOM 625 CA ARG A 48 -5.761 1.378 -1.980 1.00 0.00 C ATOM 626 C ARG A 48 -5.608 0.741 -3.356 1.00 0.00 C ATOM 627 O ARG A 48 -4.525 0.293 -3.729 1.00 0.00 O ATOM 628 CB ARG A 48 -4.806 2.569 -1.875 1.00 0.00 C ATOM 629 CG ARG A 48 -4.820 3.252 -0.515 1.00 0.00 C ATOM 630 CD ARG A 48 -5.241 4.714 -0.606 1.00 0.00 C ATOM 631 NE ARG A 48 -6.085 4.984 -1.766 1.00 0.00 N ATOM 632 CZ ARG A 48 -6.151 6.169 -2.366 1.00 0.00 C ATOM 633 NH1 ARG A 48 -5.439 7.189 -1.906 1.00 0.00 N ATOM 634 NH2 ARG A 48 -6.931 6.336 -3.425 1.00 0.00 N ATOM 0 H ARG A 48 -5.496 0.867 0.034 1.00 0.00 H new ATOM 0 HA ARG A 48 -6.797 1.699 -1.876 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -3.793 2.230 -2.090 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -5.067 3.300 -2.641 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -5.502 2.721 0.149 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -3.827 3.189 -0.069 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -5.778 4.991 0.301 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -4.351 5.342 -0.654 1.00 0.00 H new ATOM 0 HE ARG A 48 -6.655 4.223 -2.136 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -4.839 7.066 -1.090 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -5.491 8.097 -2.368 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -7.482 5.555 -3.781 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -6.980 7.246 -3.884 1.00 0.00 H new ATOM 648 N ARG A 49 -6.705 0.705 -4.107 1.00 0.00 N ATOM 649 CA ARG A 49 -6.695 0.127 -5.444 1.00 0.00 C ATOM 650 C ARG A 49 -6.386 1.192 -6.488 1.00 0.00 C ATOM 651 O ARG A 49 -6.027 0.881 -7.623 1.00 0.00 O ATOM 652 CB ARG A 49 -8.040 -0.535 -5.750 1.00 0.00 C ATOM 653 CG ARG A 49 -9.223 0.412 -5.637 1.00 0.00 C ATOM 654 CD ARG A 49 -10.070 0.398 -6.899 1.00 0.00 C ATOM 655 NE ARG A 49 -11.440 0.835 -6.644 1.00 0.00 N ATOM 656 CZ ARG A 49 -12.297 1.168 -7.604 1.00 0.00 C ATOM 657 NH1 ARG A 49 -11.925 1.113 -8.876 1.00 0.00 N ATOM 658 NH2 ARG A 49 -13.526 1.555 -7.293 1.00 0.00 N ATOM 0 H ARG A 49 -7.611 1.069 -3.811 1.00 0.00 H new ATOM 0 HA ARG A 49 -5.914 -0.632 -5.481 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -8.011 -0.948 -6.758 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -8.188 -1.371 -5.067 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -9.837 0.128 -4.782 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -8.864 1.424 -5.450 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -9.616 1.047 -7.647 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -10.082 -0.609 -7.316 1.00 0.00 H new ATOM 0 HE ARG A 49 -11.757 0.888 -5.676 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -10.980 0.815 -9.119 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -12.584 1.369 -9.612 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -13.815 1.598 -6.316 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -14.182 1.810 -8.031 1.00 0.00 H new ATOM 756 N ASP A 56 -10.171 3.585 -3.288 1.00 0.00 N ATOM 757 CA ASP A 56 -9.477 3.279 -2.042 1.00 0.00 C ATOM 758 C ASP A 56 -9.534 1.785 -1.751 1.00 0.00 C ATOM 759 O ASP A 56 -9.913 0.991 -2.612 1.00 0.00 O ATOM 760 CB ASP A 56 -10.095 4.057 -0.879 1.00 0.00 C ATOM 761 CG ASP A 56 -10.467 5.476 -1.258 1.00 0.00 C ATOM 762 OD1 ASP A 56 -11.536 5.665 -1.876 1.00 0.00 O ATOM 763 OD2 ASP A 56 -9.690 6.400 -0.937 1.00 0.00 O ATOM 0 HA ASP A 56 -8.434 3.577 -2.152 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -10.985 3.534 -0.529 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -9.391 4.080 -0.047 1.00 0.00 H new ATOM 768 N ASP A 57 -9.159 1.410 -0.532 1.00 0.00 N ATOM 769 CA ASP A 57 -9.171 0.007 -0.129 1.00 0.00 C ATOM 770 C ASP A 57 -8.474 -0.191 1.216 1.00 0.00 C ATOM 771 O ASP A 57 -7.631 0.614 1.614 1.00 0.00 O ATOM 772 CB ASP A 57 -8.495 -0.852 -1.193 1.00 0.00 C ATOM 773 CG ASP A 57 -9.315 -2.074 -1.557 1.00 0.00 C ATOM 774 OD1 ASP A 57 -9.337 -3.033 -0.757 1.00 0.00 O ATOM 775 OD2 ASP A 57 -9.934 -2.072 -2.641 1.00 0.00 O ATOM 0 H ASP A 57 -8.844 2.055 0.192 1.00 0.00 H new ATOM 0 HA ASP A 57 -10.211 -0.301 -0.022 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -8.326 -0.252 -2.087 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.516 -1.169 -0.832 1.00 0.00 H new ATOM 780 N TYR A 58 -8.834 -1.274 1.907 1.00 0.00 N ATOM 781 CA TYR A 58 -8.253 -1.589 3.213 1.00 0.00 C ATOM 782 C TYR A 58 -7.354 -2.820 3.150 1.00 0.00 C ATOM 783 O TYR A 58 -7.657 -3.795 2.461 1.00 0.00 O ATOM 784 CB TYR A 58 -9.359 -1.800 4.240 1.00 0.00 C ATOM 785 CG TYR A 58 -9.918 -0.504 4.780 1.00 0.00 C ATOM 786 CD1 TYR A 58 -9.215 0.238 5.722 1.00 0.00 C ATOM 787 CD2 TYR A 58 -11.141 -0.016 4.341 1.00 0.00 C ATOM 788 CE1 TYR A 58 -9.717 1.429 6.211 1.00 0.00 C ATOM 789 CE2 TYR A 58 -11.651 1.173 4.826 1.00 0.00 C ATOM 790 CZ TYR A 58 -10.935 1.892 5.760 1.00 0.00 C ATOM 791 OH TYR A 58 -11.439 3.078 6.244 1.00 0.00 O ATOM 0 H TYR A 58 -9.527 -1.949 1.583 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.635 -0.743 3.514 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -10.165 -2.375 3.785 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.971 -2.394 5.067 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -8.261 -0.122 6.078 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -11.703 -0.575 3.608 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -9.158 1.994 6.942 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -12.605 1.537 4.476 1.00 0.00 H new ATOM 0 HH TYR A 58 -12.305 3.261 5.823 1.00 0.00 H new ATOM 801 N CYS A 59 -6.235 -2.751 3.866 1.00 0.00 N ATOM 802 CA CYS A 59 -5.254 -3.833 3.890 1.00 0.00 C ATOM 803 C CYS A 59 -5.692 -5.034 4.730 1.00 0.00 C ATOM 804 O CYS A 59 -6.027 -4.904 5.904 1.00 0.00 O ATOM 805 CB CYS A 59 -3.922 -3.310 4.411 1.00 0.00 C ATOM 806 SG CYS A 59 -2.904 -2.458 3.154 1.00 0.00 S ATOM 0 H CYS A 59 -5.983 -1.948 4.443 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.156 -4.184 2.863 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -4.112 -2.622 5.235 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -3.352 -4.145 4.818 1.00 0.00 H new ATOM 811 N ASN A 60 -5.647 -6.206 4.104 1.00 0.00 N ATOM 812 CA ASN A 60 -5.990 -7.479 4.737 1.00 0.00 C ATOM 813 C ASN A 60 -5.279 -8.592 3.986 1.00 0.00 C ATOM 814 O ASN A 60 -5.366 -8.657 2.761 1.00 0.00 O ATOM 815 CB ASN A 60 -7.498 -7.725 4.709 1.00 0.00 C ATOM 816 CG ASN A 60 -8.225 -6.984 5.806 1.00 0.00 C ATOM 817 OD1 ASN A 60 -8.310 -5.671 5.670 1.00 0.00 O flip ATOM 818 ND2 ASN A 60 -8.707 -7.586 6.766 1.00 0.00 N flip ATOM 0 H ASN A 60 -5.367 -6.301 3.128 1.00 0.00 H new ATOM 0 HA ASN A 60 -5.676 -7.453 5.781 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -7.895 -7.417 3.742 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -7.691 -8.793 4.807 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -8.617 -8.600 6.829 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -9.196 -7.071 7.498 1.00 0.00 H new ATOM 825 N GLY A 61 -4.541 -9.444 4.695 1.00 0.00 N ATOM 826 CA GLY A 61 -3.809 -10.493 4.005 1.00 0.00 C ATOM 827 C GLY A 61 -3.163 -9.916 2.768 1.00 0.00 C ATOM 828 O GLY A 61 -3.074 -10.565 1.726 1.00 0.00 O ATOM 0 H GLY A 61 -4.438 -9.429 5.710 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -3.050 -10.916 4.663 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -4.483 -11.305 3.733 1.00 0.00 H new ATOM 832 N ILE A 62 -2.784 -8.646 2.899 1.00 0.00 N ATOM 833 CA ILE A 62 -2.200 -7.868 1.814 1.00 0.00 C ATOM 834 C ILE A 62 -0.681 -7.958 1.716 1.00 0.00 C ATOM 835 O ILE A 62 -0.001 -6.935 1.801 1.00 0.00 O ATOM 836 CB ILE A 62 -2.558 -6.374 1.957 1.00 0.00 C ATOM 837 CG1 ILE A 62 -2.583 -5.915 3.423 1.00 0.00 C ATOM 838 CG2 ILE A 62 -3.904 -6.088 1.320 1.00 0.00 C ATOM 839 CD1 ILE A 62 -1.518 -6.498 4.326 1.00 0.00 C ATOM 0 H ILE A 62 -2.876 -8.125 3.771 1.00 0.00 H new ATOM 0 HA ILE A 62 -2.625 -8.307 0.911 1.00 0.00 H new ATOM 0 HB ILE A 62 -1.776 -5.814 1.443 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -2.492 -4.829 3.443 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -3.559 -6.161 3.842 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -4.141 -5.030 1.430 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -3.867 -6.344 0.261 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -4.673 -6.685 1.811 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -1.638 -6.100 5.334 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -1.616 -7.583 4.350 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -0.532 -6.231 3.945 1.00 0.00 H new ATOM 851 N SER A 63 -0.136 -9.141 1.490 1.00 0.00 N ATOM 852 CA SER A 63 1.303 -9.259 1.338 1.00 0.00 C ATOM 853 C SER A 63 1.701 -8.668 -0.006 1.00 0.00 C ATOM 854 O SER A 63 2.211 -9.363 -0.885 1.00 0.00 O ATOM 855 CB SER A 63 1.742 -10.712 1.433 1.00 0.00 C ATOM 856 OG SER A 63 1.197 -11.484 0.377 1.00 0.00 O ATOM 0 H SER A 63 -0.655 -10.015 1.409 1.00 0.00 H new ATOM 0 HA SER A 63 1.798 -8.714 2.142 1.00 0.00 H new ATOM 0 HB2 SER A 63 2.830 -10.768 1.403 1.00 0.00 H new ATOM 0 HB3 SER A 63 1.427 -11.128 2.390 1.00 0.00 H new ATOM 0 HG SER A 63 1.509 -11.130 -0.482 1.00 0.00 H new ATOM 862 N ALA A 64 1.424 -7.379 -0.161 1.00 0.00 N ATOM 863 CA ALA A 64 1.700 -6.669 -1.395 1.00 0.00 C ATOM 864 C ALA A 64 0.571 -6.904 -2.393 1.00 0.00 C ATOM 865 O ALA A 64 0.754 -6.779 -3.604 1.00 0.00 O ATOM 866 CB ALA A 64 3.041 -7.076 -1.974 1.00 0.00 C ATOM 0 H ALA A 64 1.003 -6.801 0.566 1.00 0.00 H new ATOM 0 HA ALA A 64 1.754 -5.602 -1.178 1.00 0.00 H new ATOM 0 HB1 ALA A 64 3.220 -6.527 -2.899 1.00 0.00 H new ATOM 0 HB2 ALA A 64 3.831 -6.848 -1.258 1.00 0.00 H new ATOM 0 HB3 ALA A 64 3.038 -8.146 -2.182 1.00 0.00 H new ATOM 872 N GLY A 65 -0.603 -7.239 -1.858 1.00 0.00 N ATOM 873 CA GLY A 65 -1.770 -7.485 -2.685 1.00 0.00 C ATOM 874 C GLY A 65 -3.020 -6.823 -2.127 1.00 0.00 C ATOM 875 O GLY A 65 -3.006 -5.641 -1.797 1.00 0.00 O ATOM 0 H GLY A 65 -0.765 -7.345 -0.856 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -1.584 -7.114 -3.693 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -1.935 -8.559 -2.766 1.00 0.00 H new ATOM 879 N CYS A 66 -4.101 -7.589 -2.018 1.00 0.00 N ATOM 880 CA CYS A 66 -5.366 -7.068 -1.496 1.00 0.00 C ATOM 881 C CYS A 66 -6.339 -8.187 -1.140 1.00 0.00 C ATOM 882 O CYS A 66 -6.401 -9.213 -1.818 1.00 0.00 O ATOM 883 CB CYS A 66 -6.017 -6.128 -2.510 1.00 0.00 C ATOM 884 SG CYS A 66 -5.356 -4.432 -2.483 1.00 0.00 S ATOM 0 H CYS A 66 -4.129 -8.573 -2.284 1.00 0.00 H new ATOM 0 HA CYS A 66 -5.134 -6.518 -0.584 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -5.885 -6.542 -3.510 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -7.090 -6.091 -2.319 1.00 0.00 H new ATOM 889 N PRO A 67 -7.124 -7.990 -0.066 1.00 0.00 N ATOM 890 CA PRO A 67 -8.117 -8.972 0.388 1.00 0.00 C ATOM 891 C PRO A 67 -9.143 -9.298 -0.693 1.00 0.00 C ATOM 892 O PRO A 67 -8.910 -9.056 -1.877 1.00 0.00 O ATOM 893 CB PRO A 67 -8.800 -8.275 1.575 1.00 0.00 C ATOM 894 CG PRO A 67 -8.479 -6.827 1.409 1.00 0.00 C ATOM 895 CD PRO A 67 -7.118 -6.789 0.787 1.00 0.00 C ATOM 0 HA PRO A 67 -7.655 -9.925 0.645 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -9.877 -8.444 1.566 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -8.426 -8.656 2.525 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -9.214 -6.332 0.775 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -8.487 -6.311 2.369 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -6.962 -5.880 0.206 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -6.328 -6.828 1.537 1.00 0.00 H new ATOM 903 N ARG A 68 -10.281 -9.845 -0.276 1.00 0.00 N ATOM 904 CA ARG A 68 -11.345 -10.202 -1.208 1.00 0.00 C ATOM 905 C ARG A 68 -12.712 -9.835 -0.638 1.00 0.00 C ATOM 906 O ARG A 68 -13.540 -10.707 -0.373 1.00 0.00 O ATOM 907 CB ARG A 68 -11.295 -11.698 -1.523 1.00 0.00 C ATOM 908 CG ARG A 68 -9.892 -12.213 -1.802 1.00 0.00 C ATOM 909 CD ARG A 68 -9.773 -13.698 -1.497 1.00 0.00 C ATOM 910 NE ARG A 68 -8.642 -14.309 -2.191 1.00 0.00 N ATOM 911 CZ ARG A 68 -8.672 -14.671 -3.469 1.00 0.00 C ATOM 912 NH1 ARG A 68 -9.769 -14.482 -4.190 1.00 0.00 N ATOM 913 NH2 ARG A 68 -7.603 -15.223 -4.029 1.00 0.00 N ATOM 0 H ARG A 68 -10.490 -10.051 0.701 1.00 0.00 H new ATOM 0 HA ARG A 68 -11.192 -9.639 -2.129 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -11.717 -12.252 -0.684 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -11.926 -11.900 -2.388 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -9.638 -12.034 -2.847 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -9.173 -11.658 -1.200 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -9.659 -13.840 -0.422 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -10.694 -14.203 -1.789 1.00 0.00 H new ATOM 0 HE ARG A 68 -7.782 -14.466 -1.666 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -10.593 -14.058 -3.764 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -9.789 -14.761 -5.171 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -6.757 -15.370 -3.478 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -7.627 -15.501 -5.010 1.00 0.00 H new ATOM 927 N ASN A 69 -12.942 -8.539 -0.449 1.00 0.00 N ATOM 928 CA ASN A 69 -14.208 -8.055 0.092 1.00 0.00 C ATOM 929 C ASN A 69 -14.409 -6.578 -0.237 1.00 0.00 C ATOM 930 O ASN A 69 -13.541 -5.941 -0.831 1.00 0.00 O ATOM 931 CB ASN A 69 -14.247 -8.263 1.607 1.00 0.00 C ATOM 932 CG ASN A 69 -13.637 -9.586 2.026 1.00 0.00 C ATOM 933 OD1 ASN A 69 -12.311 -9.637 2.077 1.00 0.00 O flip ATOM 934 ND2 ASN A 69 -14.349 -10.552 2.300 1.00 0.00 N flip ATOM 0 H ASN A 69 -12.267 -7.804 -0.663 1.00 0.00 H new ATOM 0 HA ASN A 69 -15.016 -8.624 -0.368 1.00 0.00 H new ATOM 0 HB2 ASN A 69 -13.713 -7.449 2.096 1.00 0.00 H new ATOM 0 HB3 ASN A 69 -15.280 -8.218 1.950 1.00 0.00 H new ATOM 0 HD21 ASN A 69 -15.364 -10.468 2.247 1.00 0.00 H new ATOM 0 HD22 ASN A 69 -13.924 -11.436 2.580 1.00 0.00 H new ATOM 941 N PRO A 70 -15.564 -6.014 0.147 1.00 0.00 N ATOM 942 CA PRO A 70 -15.882 -4.605 -0.107 1.00 0.00 C ATOM 943 C PRO A 70 -14.950 -3.661 0.648 1.00 0.00 C ATOM 944 O PRO A 70 -14.478 -3.982 1.738 1.00 0.00 O ATOM 945 CB PRO A 70 -17.322 -4.453 0.404 1.00 0.00 C ATOM 946 CG PRO A 70 -17.842 -5.845 0.541 1.00 0.00 C ATOM 947 CD PRO A 70 -16.651 -6.702 0.853 1.00 0.00 C ATOM 0 HA PRO A 70 -15.766 -4.349 -1.160 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -17.347 -3.928 1.359 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -17.927 -3.874 -0.293 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -18.586 -5.907 1.335 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -18.328 -6.172 -0.378 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -16.464 -6.760 1.925 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -16.783 -7.724 0.496 1.00 0.00 H new ATOM 955 N PHE A 71 -14.690 -2.495 0.062 1.00 0.00 N ATOM 956 CA PHE A 71 -13.815 -1.506 0.683 1.00 0.00 C ATOM 957 C PHE A 71 -14.363 -0.096 0.493 1.00 0.00 C ATOM 958 O PHE A 71 -14.855 0.522 1.437 1.00 0.00 O ATOM 959 CB PHE A 71 -12.405 -1.596 0.096 1.00 0.00 C ATOM 960 CG PHE A 71 -11.925 -3.005 -0.106 1.00 0.00 C ATOM 961 CD1 PHE A 71 -11.613 -3.806 0.980 1.00 0.00 C ATOM 962 CD2 PHE A 71 -11.782 -3.525 -1.382 1.00 0.00 C ATOM 963 CE1 PHE A 71 -11.168 -5.101 0.797 1.00 0.00 C ATOM 964 CE2 PHE A 71 -11.336 -4.819 -1.572 1.00 0.00 C ATOM 965 CZ PHE A 71 -11.029 -5.608 -0.481 1.00 0.00 C ATOM 0 H PHE A 71 -15.072 -2.213 -0.841 1.00 0.00 H new ATOM 0 HA PHE A 71 -13.772 -1.721 1.751 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -12.385 -1.074 -0.861 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -11.712 -1.076 0.757 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -11.719 -3.414 1.981 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -12.022 -2.912 -2.238 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -10.929 -5.716 1.652 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -11.228 -5.213 -2.572 1.00 0.00 H new ATOM 0 HZ PHE A 71 -10.681 -6.620 -0.626 1.00 0.00 H new ATOM 975 N HIS A 72 -14.273 0.408 -0.733 1.00 0.00 N ATOM 976 CA HIS A 72 -14.757 1.747 -1.047 1.00 0.00 C ATOM 977 C HIS A 72 -16.062 1.682 -1.835 1.00 0.00 C ATOM 978 O HIS A 72 -16.065 1.796 -3.060 1.00 0.00 O ATOM 979 CB HIS A 72 -13.703 2.517 -1.845 1.00 0.00 C ATOM 980 CG HIS A 72 -14.247 3.724 -2.545 1.00 0.00 C ATOM 981 ND1 HIS A 72 -14.698 3.698 -3.848 1.00 0.00 N ATOM 982 CD2 HIS A 72 -14.413 4.998 -2.117 1.00 0.00 C ATOM 983 CE1 HIS A 72 -15.117 4.904 -4.191 1.00 0.00 C ATOM 984 NE2 HIS A 72 -14.955 5.710 -3.158 1.00 0.00 N ATOM 0 H HIS A 72 -13.869 -0.091 -1.526 1.00 0.00 H new ATOM 0 HA HIS A 72 -14.946 2.269 -0.109 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -12.904 2.827 -1.172 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -13.258 1.849 -2.582 1.00 0.00 H new ATOM 0 HD1 HIS A 72 -14.707 2.877 -4.453 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -14.165 5.382 -1.139 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -15.523 5.182 -5.152 1.00 0.00 H new ATOM 993 N ALA A 73 -17.168 1.499 -1.122 1.00 0.00 N ATOM 994 CA ALA A 73 -18.480 1.419 -1.753 1.00 0.00 C ATOM 995 C ALA A 73 -19.208 2.757 -1.678 1.00 0.00 C ATOM 996 O ALA A 73 -20.456 2.749 -1.652 1.00 0.00 O ATOM 997 CB ALA A 73 -19.313 0.326 -1.099 1.00 0.00 C ATOM 998 OXT ALA A 73 -18.523 3.801 -1.646 1.00 0.00 O ATOM 0 H ALA A 73 -17.182 1.403 -0.107 1.00 0.00 H new ATOM 0 HA ALA A 73 -18.336 1.172 -2.805 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -20.290 0.277 -1.579 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -18.806 -0.633 -1.209 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -19.440 0.550 -0.040 1.00 0.00 H new