USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 268 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 150:sc= 0.00214 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0.00215 K(o=0.0022,f=-0.87) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.0053) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 17.499 -8.548 -11.371 1.00 0.00 N ATOM 2 CA ALA A 1 16.128 -9.091 -11.252 1.00 0.00 C ATOM 3 C ALA A 1 15.092 -7.960 -10.949 1.00 0.00 C ATOM 4 O ALA A 1 15.385 -7.113 -10.095 1.00 0.00 O ATOM 5 CB ALA A 1 16.096 -10.169 -10.156 1.00 0.00 C ATOM 0 H1 ALA A 1 18.185 -9.268 -11.068 1.00 0.00 H new ATOM 0 H2 ALA A 1 17.685 -8.288 -12.361 1.00 0.00 H new ATOM 0 H3 ALA A 1 17.592 -7.706 -10.768 1.00 0.00 H new ATOM 0 HA ALA A 1 15.847 -9.540 -12.205 1.00 0.00 H new ATOM 0 HB1 ALA A 1 15.086 -10.569 -10.068 1.00 0.00 H new ATOM 0 HB2 ALA A 1 16.784 -10.974 -10.417 1.00 0.00 H new ATOM 0 HB3 ALA A 1 16.396 -9.730 -9.205 1.00 0.00 H new ATOM 13 N PRO A 2 13.873 -7.906 -11.571 1.00 0.00 N ATOM 14 CA PRO A 2 12.899 -6.806 -11.349 1.00 0.00 C ATOM 15 C PRO A 2 12.144 -6.934 -9.992 1.00 0.00 C ATOM 16 O PRO A 2 11.435 -7.919 -9.751 1.00 0.00 O ATOM 17 CB PRO A 2 11.977 -6.928 -12.578 1.00 0.00 C ATOM 18 CG PRO A 2 12.027 -8.402 -12.989 1.00 0.00 C ATOM 19 CD PRO A 2 13.445 -8.848 -12.626 1.00 0.00 C ATOM 0 HA PRO A 2 13.364 -5.824 -11.266 1.00 0.00 H new ATOM 0 HB2 PRO A 2 10.959 -6.624 -12.335 1.00 0.00 H new ATOM 0 HB3 PRO A 2 12.318 -6.284 -13.389 1.00 0.00 H new ATOM 0 HG2 PRO A 2 11.277 -8.989 -12.458 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.832 -8.525 -14.054 1.00 0.00 H new ATOM 0 HD2 PRO A 2 13.457 -9.877 -12.267 1.00 0.00 H new ATOM 0 HD3 PRO A 2 14.108 -8.804 -13.490 1.00 0.00 H new ATOM 27 N ARG A 3 12.332 -5.929 -9.120 1.00 0.00 N ATOM 28 CA ARG A 3 11.754 -5.904 -7.757 1.00 0.00 C ATOM 29 C ARG A 3 11.121 -4.502 -7.542 1.00 0.00 C ATOM 30 O ARG A 3 11.823 -3.486 -7.503 1.00 0.00 O ATOM 31 CB ARG A 3 12.870 -6.238 -6.730 1.00 0.00 C ATOM 32 CG ARG A 3 12.363 -6.396 -5.283 1.00 0.00 C ATOM 33 CD ARG A 3 13.477 -6.795 -4.295 1.00 0.00 C ATOM 34 NE ARG A 3 12.972 -6.923 -2.904 1.00 0.00 N ATOM 35 CZ ARG A 3 12.484 -8.057 -2.358 1.00 0.00 C ATOM 36 NH1 ARG A 3 12.382 -9.215 -3.008 1.00 0.00 N ATOM 37 NH2 ARG A 3 12.080 -8.015 -1.102 1.00 0.00 N ATOM 0 H ARG A 3 12.892 -5.105 -9.338 1.00 0.00 H new ATOM 0 HA ARG A 3 10.972 -6.652 -7.622 1.00 0.00 H new ATOM 0 HB2 ARG A 3 13.365 -7.161 -7.034 1.00 0.00 H new ATOM 0 HB3 ARG A 3 13.622 -5.449 -6.757 1.00 0.00 H new ATOM 0 HG2 ARG A 3 11.914 -5.458 -4.957 1.00 0.00 H new ATOM 0 HG3 ARG A 3 11.577 -7.151 -5.260 1.00 0.00 H new ATOM 0 HD2 ARG A 3 13.917 -7.742 -4.609 1.00 0.00 H new ATOM 0 HD3 ARG A 3 14.271 -6.049 -4.324 1.00 0.00 H new ATOM 0 HE ARG A 3 12.996 -6.090 -2.316 1.00 0.00 H new ATOM 0 HH11 ARG A 3 12.683 -9.282 -3.980 1.00 0.00 H new ATOM 0 HH12 ARG A 3 12.003 -10.035 -2.533 1.00 0.00 H new ATOM 0 HH21 ARG A 3 12.142 -7.144 -0.575 1.00 0.00 H new ATOM 0 HH22 ARG A 3 11.706 -8.854 -0.658 1.00 0.00 H new ATOM 51 N LEU A 4 9.786 -4.471 -7.384 1.00 0.00 N ATOM 52 CA LEU A 4 9.018 -3.214 -7.223 1.00 0.00 C ATOM 53 C LEU A 4 9.026 -2.720 -5.736 1.00 0.00 C ATOM 54 O LEU A 4 8.671 -3.518 -4.860 1.00 0.00 O ATOM 55 CB LEU A 4 7.559 -3.445 -7.699 1.00 0.00 C ATOM 56 CG LEU A 4 7.323 -3.802 -9.196 1.00 0.00 C ATOM 57 CD1 LEU A 4 5.813 -3.942 -9.443 1.00 0.00 C ATOM 58 CD2 LEU A 4 7.908 -2.778 -10.190 1.00 0.00 C ATOM 0 H LEU A 4 9.207 -5.310 -7.364 1.00 0.00 H new ATOM 0 HA LEU A 4 9.491 -2.441 -7.828 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.134 -4.246 -7.094 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.989 -2.542 -7.478 1.00 0.00 H new ATOM 0 HG LEU A 4 7.850 -4.738 -9.378 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.637 -4.192 -10.489 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.412 -4.733 -8.809 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.317 -3.001 -9.207 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.700 -3.101 -11.210 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.452 -1.803 -10.018 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.986 -2.705 -10.045 1.00 0.00 H new ATOM 70 N PRO A 5 9.346 -1.430 -5.402 1.00 0.00 N ATOM 71 CA PRO A 5 9.113 -0.845 -4.048 1.00 0.00 C ATOM 72 C PRO A 5 7.657 -0.948 -3.507 1.00 0.00 C ATOM 73 O PRO A 5 6.735 -1.187 -4.282 1.00 0.00 O ATOM 74 CB PRO A 5 9.500 0.635 -4.262 1.00 0.00 C ATOM 75 CG PRO A 5 10.485 0.637 -5.427 1.00 0.00 C ATOM 76 CD PRO A 5 9.957 -0.466 -6.339 1.00 0.00 C ATOM 0 HA PRO A 5 9.685 -1.386 -3.294 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.623 1.241 -4.489 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.954 1.055 -3.364 1.00 0.00 H new ATOM 0 HG2 PRO A 5 10.506 1.602 -5.934 1.00 0.00 H new ATOM 0 HG3 PRO A 5 11.502 0.430 -5.094 1.00 0.00 H new ATOM 0 HD2 PRO A 5 9.227 -0.082 -7.051 1.00 0.00 H new ATOM 0 HD3 PRO A 5 10.758 -0.924 -6.919 1.00 0.00 H new ATOM 84 N GLN A 6 7.442 -0.740 -2.201 1.00 0.00 N ATOM 85 CA GLN A 6 6.077 -0.689 -1.608 1.00 0.00 C ATOM 86 C GLN A 6 5.541 0.771 -1.642 1.00 0.00 C ATOM 87 O GLN A 6 6.231 1.733 -1.286 1.00 0.00 O ATOM 88 CB GLN A 6 6.127 -1.310 -0.187 1.00 0.00 C ATOM 89 CG GLN A 6 4.820 -1.340 0.647 1.00 0.00 C ATOM 90 CD GLN A 6 3.577 -2.006 0.030 1.00 0.00 C ATOM 91 OE1 GLN A 6 2.570 -1.356 -0.248 1.00 0.00 O ATOM 92 NE2 GLN A 6 3.602 -3.312 -0.165 1.00 0.00 N ATOM 0 H GLN A 6 8.192 -0.603 -1.524 1.00 0.00 H new ATOM 0 HA GLN A 6 5.369 -1.280 -2.189 1.00 0.00 H new ATOM 0 HB2 GLN A 6 6.483 -2.336 -0.284 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.876 -0.766 0.388 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.037 -1.847 1.587 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.559 -0.311 0.893 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.439 -3.846 0.067 1.00 0.00 H new ATOM 0 HE22 GLN A 6 2.784 -3.786 -0.548 1.00 0.00 H new ATOM 101 N CYS A 7 4.272 0.890 -2.063 1.00 0.00 N ATOM 102 CA CYS A 7 3.549 2.187 -2.155 1.00 0.00 C ATOM 103 C CYS A 7 3.209 2.801 -0.760 1.00 0.00 C ATOM 104 O CYS A 7 3.033 2.094 0.239 1.00 0.00 O ATOM 105 CB CYS A 7 2.270 2.016 -3.016 1.00 0.00 C ATOM 106 SG CYS A 7 2.549 2.618 -4.691 1.00 0.00 S ATOM 0 H CYS A 7 3.708 0.091 -2.353 1.00 0.00 H new ATOM 0 HA CYS A 7 4.220 2.897 -2.638 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.982 0.965 -3.045 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.443 2.561 -2.561 1.00 0.00 H new ATOM 111 N GLN A 8 3.089 4.139 -0.749 1.00 0.00 N ATOM 112 CA GLN A 8 2.605 4.928 0.421 1.00 0.00 C ATOM 113 C GLN A 8 1.189 5.554 0.199 1.00 0.00 C ATOM 114 O GLN A 8 0.352 5.453 1.102 1.00 0.00 O ATOM 115 CB GLN A 8 3.680 5.967 0.861 1.00 0.00 C ATOM 116 CG GLN A 8 4.082 7.065 -0.158 1.00 0.00 C ATOM 117 CD GLN A 8 5.204 7.981 0.353 1.00 0.00 C ATOM 118 OE1 GLN A 8 4.964 8.945 1.078 1.00 0.00 O ATOM 119 NE2 GLN A 8 6.448 7.711 -0.012 1.00 0.00 N ATOM 0 H GLN A 8 3.325 4.719 -1.554 1.00 0.00 H new ATOM 0 HA GLN A 8 2.465 4.235 1.250 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.318 6.462 1.762 1.00 0.00 H new ATOM 0 HB3 GLN A 8 4.581 5.420 1.138 1.00 0.00 H new ATOM 0 HG2 GLN A 8 4.402 6.591 -1.086 1.00 0.00 H new ATOM 0 HG3 GLN A 8 3.207 7.670 -0.395 1.00 0.00 H new ATOM 0 HE21 GLN A 8 6.641 6.910 -0.613 1.00 0.00 H new ATOM 0 HE22 GLN A 8 7.214 8.304 0.308 1.00 0.00 H new ATOM 128 N GLY A 9 0.915 6.194 -0.958 1.00 0.00 N ATOM 129 CA GLY A 9 -0.389 6.832 -1.234 1.00 0.00 C ATOM 130 C GLY A 9 -0.296 7.716 -2.487 1.00 0.00 C ATOM 131 O GLY A 9 0.128 8.870 -2.386 1.00 0.00 O ATOM 0 H GLY A 9 1.586 6.282 -1.721 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.153 6.067 -1.376 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.696 7.434 -0.378 1.00 0.00 H new ATOM 135 N ASP A 10 -0.684 7.163 -3.658 1.00 0.00 N ATOM 136 CA ASP A 10 -0.599 7.840 -4.990 1.00 0.00 C ATOM 137 C ASP A 10 0.885 8.158 -5.370 1.00 0.00 C ATOM 138 O ASP A 10 1.384 9.257 -5.107 1.00 0.00 O ATOM 139 CB ASP A 10 -1.574 9.055 -5.081 1.00 0.00 C ATOM 140 CG ASP A 10 -1.766 9.620 -6.497 1.00 0.00 C ATOM 141 OD1 ASP A 10 -0.941 10.451 -6.934 1.00 0.00 O ATOM 142 OD2 ASP A 10 -2.742 9.233 -7.176 1.00 0.00 O ATOM 0 H ASP A 10 -1.072 6.221 -3.715 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.947 7.149 -5.758 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.546 8.754 -4.690 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.203 9.850 -4.434 1.00 0.00 H new ATOM 147 N ASP A 11 1.579 7.164 -5.952 1.00 0.00 N ATOM 148 CA ASP A 11 3.056 7.197 -6.133 1.00 0.00 C ATOM 149 C ASP A 11 3.466 7.547 -7.593 1.00 0.00 C ATOM 150 O ASP A 11 2.706 7.370 -8.550 1.00 0.00 O ATOM 151 CB ASP A 11 3.619 5.809 -5.709 1.00 0.00 C ATOM 152 CG ASP A 11 3.703 5.604 -4.187 1.00 0.00 C ATOM 153 OD1 ASP A 11 2.641 5.484 -3.537 1.00 0.00 O ATOM 154 OD2 ASP A 11 4.826 5.557 -3.638 1.00 0.00 O ATOM 0 H ASP A 11 1.142 6.315 -6.311 1.00 0.00 H new ATOM 0 HA ASP A 11 3.477 7.986 -5.510 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.990 5.028 -6.136 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.614 5.686 -6.137 1.00 0.00 H new ATOM 159 N GLN A 12 4.716 8.025 -7.738 1.00 0.00 N ATOM 160 CA GLN A 12 5.335 8.325 -9.063 1.00 0.00 C ATOM 161 C GLN A 12 5.806 7.072 -9.874 1.00 0.00 C ATOM 162 O GLN A 12 5.712 7.113 -11.104 1.00 0.00 O ATOM 163 CB GLN A 12 6.527 9.307 -8.883 1.00 0.00 C ATOM 164 CG GLN A 12 6.131 10.730 -8.419 1.00 0.00 C ATOM 165 CD GLN A 12 7.334 11.679 -8.296 1.00 0.00 C ATOM 166 OE1 GLN A 12 7.786 12.271 -9.276 1.00 0.00 O ATOM 167 NE2 GLN A 12 7.879 11.851 -7.102 1.00 0.00 N ATOM 0 H GLN A 12 5.332 8.217 -6.948 1.00 0.00 H new ATOM 0 HA GLN A 12 4.539 8.776 -9.655 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.222 8.884 -8.158 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.062 9.384 -9.830 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.415 11.150 -9.125 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.627 10.665 -7.455 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.501 11.358 -6.293 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.677 12.476 -6.991 1.00 0.00 H new ATOM 176 N GLU A 13 6.324 6.004 -9.226 1.00 0.00 N ATOM 177 CA GLU A 13 6.827 4.782 -9.919 1.00 0.00 C ATOM 178 C GLU A 13 5.921 3.545 -9.617 1.00 0.00 C ATOM 179 O GLU A 13 5.070 3.552 -8.718 1.00 0.00 O ATOM 180 CB GLU A 13 8.308 4.512 -9.511 1.00 0.00 C ATOM 181 CG GLU A 13 9.346 5.621 -9.813 1.00 0.00 C ATOM 182 CD GLU A 13 9.510 5.957 -11.300 1.00 0.00 C ATOM 183 OE1 GLU A 13 10.270 5.252 -12.001 1.00 0.00 O ATOM 184 OE2 GLU A 13 8.876 6.926 -11.774 1.00 0.00 O ATOM 0 H GLU A 13 6.408 5.959 -8.210 1.00 0.00 H new ATOM 0 HA GLU A 13 6.789 4.953 -10.995 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.331 4.313 -8.440 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.634 3.600 -10.012 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.056 6.526 -9.280 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.313 5.313 -9.415 1.00 0.00 H new ATOM 191 N LYS A 14 6.118 2.470 -10.412 1.00 0.00 N ATOM 192 CA LYS A 14 5.352 1.199 -10.281 1.00 0.00 C ATOM 193 C LYS A 14 5.771 0.450 -8.975 1.00 0.00 C ATOM 194 O LYS A 14 6.959 0.369 -8.642 1.00 0.00 O ATOM 195 CB LYS A 14 5.583 0.331 -11.551 1.00 0.00 C ATOM 196 CG LYS A 14 4.571 -0.829 -11.694 1.00 0.00 C ATOM 197 CD LYS A 14 4.841 -1.774 -12.877 1.00 0.00 C ATOM 198 CE LYS A 14 3.785 -2.892 -12.964 1.00 0.00 C ATOM 199 NZ LYS A 14 4.065 -3.815 -14.076 1.00 0.00 N ATOM 0 H LYS A 14 6.809 2.453 -11.162 1.00 0.00 H new ATOM 0 HA LYS A 14 4.286 1.410 -10.202 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.522 0.968 -12.433 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.593 -0.079 -11.523 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.574 -1.412 -10.773 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.571 -0.409 -11.802 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.844 -1.203 -13.806 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.832 -2.216 -12.771 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.763 -3.447 -12.026 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.797 -2.451 -13.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.335 -4.555 -14.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.061 -3.289 -14.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.997 -4.254 -13.936 1.00 0.00 H new ATOM 213 N CYS A 15 4.772 -0.042 -8.222 1.00 0.00 N ATOM 214 CA CYS A 15 4.964 -0.476 -6.816 1.00 0.00 C ATOM 215 C CYS A 15 4.042 -1.675 -6.445 1.00 0.00 C ATOM 216 O CYS A 15 3.029 -1.955 -7.092 1.00 0.00 O ATOM 217 CB CYS A 15 4.658 0.734 -5.899 1.00 0.00 C ATOM 218 SG CYS A 15 2.897 1.114 -5.939 1.00 0.00 S ATOM 0 H CYS A 15 3.816 -0.152 -8.561 1.00 0.00 H new ATOM 0 HA CYS A 15 5.991 -0.816 -6.685 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.967 0.513 -4.877 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.232 1.601 -6.225 1.00 0.00 H new ATOM 223 N LEU A 16 4.363 -2.319 -5.313 1.00 0.00 N ATOM 224 CA LEU A 16 3.453 -3.264 -4.615 1.00 0.00 C ATOM 225 C LEU A 16 2.330 -2.485 -3.874 1.00 0.00 C ATOM 226 O LEU A 16 2.601 -1.528 -3.142 1.00 0.00 O ATOM 227 CB LEU A 16 4.240 -4.092 -3.562 1.00 0.00 C ATOM 228 CG LEU A 16 5.357 -5.040 -4.069 1.00 0.00 C ATOM 229 CD1 LEU A 16 6.201 -5.537 -2.879 1.00 0.00 C ATOM 230 CD2 LEU A 16 4.788 -6.223 -4.875 1.00 0.00 C ATOM 0 H LEU A 16 5.263 -2.204 -4.847 1.00 0.00 H new ATOM 0 HA LEU A 16 3.019 -3.925 -5.365 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.690 -3.394 -2.856 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.521 -4.691 -3.003 1.00 0.00 H new ATOM 0 HG LEU A 16 5.996 -4.475 -4.748 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.984 -6.203 -3.241 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.655 -4.684 -2.373 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.562 -6.076 -2.179 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.605 -6.861 -5.211 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.112 -6.801 -4.245 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.244 -5.845 -5.741 1.00 0.00 H new ATOM 242 N CYS A 17 1.081 -2.932 -4.057 1.00 0.00 N ATOM 243 CA CYS A 17 -0.101 -2.368 -3.362 1.00 0.00 C ATOM 244 C CYS A 17 -0.651 -3.472 -2.426 1.00 0.00 C ATOM 245 O CYS A 17 -1.441 -4.320 -2.853 1.00 0.00 O ATOM 246 CB CYS A 17 -1.119 -1.885 -4.417 1.00 0.00 C ATOM 247 SG CYS A 17 -2.192 -0.666 -3.659 1.00 0.00 S ATOM 0 H CYS A 17 0.853 -3.697 -4.692 1.00 0.00 H new ATOM 0 HA CYS A 17 0.141 -1.498 -2.752 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.601 -1.453 -5.273 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.705 -2.725 -4.790 1.00 0.00 H new ATOM 252 N ASN A 18 -0.143 -3.502 -1.171 1.00 0.00 N ATOM 253 CA ASN A 18 -0.260 -4.660 -0.233 1.00 0.00 C ATOM 254 C ASN A 18 0.671 -5.820 -0.714 1.00 0.00 C ATOM 255 O ASN A 18 1.810 -5.929 -0.253 1.00 0.00 O ATOM 256 CB ASN A 18 -1.737 -5.039 0.113 1.00 0.00 C ATOM 257 CG ASN A 18 -1.896 -6.005 1.302 1.00 0.00 C ATOM 258 OD1 ASN A 18 -1.464 -5.732 2.421 1.00 0.00 O ATOM 259 ND2 ASN A 18 -2.533 -7.145 1.094 1.00 0.00 N ATOM 0 H ASN A 18 0.368 -2.715 -0.770 1.00 0.00 H new ATOM 0 HA ASN A 18 0.113 -4.371 0.750 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.290 -4.125 0.329 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.197 -5.489 -0.767 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.668 -7.802 1.863 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.890 -7.368 0.165 1.00 0.00 H new ATOM 266 N LYS A 19 0.190 -6.640 -1.664 1.00 0.00 N ATOM 267 CA LYS A 19 1.043 -7.568 -2.462 1.00 0.00 C ATOM 268 C LYS A 19 0.545 -7.673 -3.946 1.00 0.00 C ATOM 269 O LYS A 19 0.401 -8.776 -4.484 1.00 0.00 O ATOM 270 CB LYS A 19 1.175 -8.937 -1.722 1.00 0.00 C ATOM 271 CG LYS A 19 -0.131 -9.728 -1.458 1.00 0.00 C ATOM 272 CD LYS A 19 0.090 -10.999 -0.616 1.00 0.00 C ATOM 273 CE LYS A 19 -1.221 -11.759 -0.346 1.00 0.00 C ATOM 274 NZ LYS A 19 -0.985 -12.969 0.463 1.00 0.00 N ATOM 0 H LYS A 19 -0.799 -6.686 -1.908 1.00 0.00 H new ATOM 0 HA LYS A 19 2.053 -7.165 -2.541 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.843 -9.572 -2.304 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.661 -8.757 -0.763 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.843 -9.081 -0.947 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.580 -10.005 -2.412 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.788 -11.657 -1.133 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.551 -10.727 0.333 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.923 -11.105 0.171 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.684 -12.037 -1.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.888 -13.458 0.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.334 -13.603 -0.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.566 -12.700 1.376 1.00 0.00 H new ATOM 288 N ASP A 20 0.316 -6.522 -4.619 1.00 0.00 N ATOM 289 CA ASP A 20 -0.286 -6.475 -5.980 1.00 0.00 C ATOM 290 C ASP A 20 0.544 -5.489 -6.842 1.00 0.00 C ATOM 291 O ASP A 20 0.586 -4.289 -6.562 1.00 0.00 O ATOM 292 CB ASP A 20 -1.767 -6.006 -5.916 1.00 0.00 C ATOM 293 CG ASP A 20 -2.734 -6.968 -5.209 1.00 0.00 C ATOM 294 OD1 ASP A 20 -3.193 -7.943 -5.846 1.00 0.00 O ATOM 295 OD2 ASP A 20 -3.031 -6.754 -4.013 1.00 0.00 O ATOM 0 H ASP A 20 0.540 -5.602 -4.240 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.272 -7.472 -6.420 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.803 -5.043 -5.407 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.123 -5.843 -6.933 1.00 0.00 H new ATOM 300 N GLU A 21 1.173 -5.985 -7.922 1.00 0.00 N ATOM 301 CA GLU A 21 2.054 -5.179 -8.802 1.00 0.00 C ATOM 302 C GLU A 21 1.216 -4.174 -9.653 1.00 0.00 C ATOM 303 O GLU A 21 0.382 -4.576 -10.472 1.00 0.00 O ATOM 304 CB GLU A 21 2.842 -6.171 -9.697 1.00 0.00 C ATOM 305 CG GLU A 21 3.804 -7.140 -8.963 1.00 0.00 C ATOM 306 CD GLU A 21 4.752 -7.872 -9.915 1.00 0.00 C ATOM 307 OE1 GLU A 21 4.379 -8.947 -10.435 1.00 0.00 O ATOM 308 OE2 GLU A 21 5.877 -7.374 -10.148 1.00 0.00 O ATOM 0 H GLU A 21 1.088 -6.958 -8.215 1.00 0.00 H new ATOM 0 HA GLU A 21 2.747 -4.579 -8.213 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.125 -6.765 -10.264 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.421 -5.595 -10.419 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.390 -6.580 -8.234 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.219 -7.872 -8.406 1.00 0.00 H new ATOM 315 N CYS A 22 1.397 -2.871 -9.370 1.00 0.00 N ATOM 316 CA CYS A 22 0.368 -1.835 -9.640 1.00 0.00 C ATOM 317 C CYS A 22 0.976 -0.577 -10.333 1.00 0.00 C ATOM 318 O CYS A 22 1.933 -0.023 -9.780 1.00 0.00 O ATOM 319 CB CYS A 22 -0.277 -1.420 -8.302 1.00 0.00 C ATOM 320 SG CYS A 22 -1.748 -0.441 -8.628 1.00 0.00 S ATOM 0 H CYS A 22 2.251 -2.503 -8.951 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.375 -2.258 -10.316 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.537 -2.305 -7.721 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.432 -0.845 -7.707 1.00 0.00 H new ATOM 325 N PRO A 23 0.437 -0.043 -11.472 1.00 0.00 N ATOM 326 CA PRO A 23 0.915 1.226 -12.088 1.00 0.00 C ATOM 327 C PRO A 23 0.889 2.517 -11.192 1.00 0.00 C ATOM 328 O PRO A 23 0.068 2.569 -10.269 1.00 0.00 O ATOM 329 CB PRO A 23 -0.028 1.390 -13.299 1.00 0.00 C ATOM 330 CG PRO A 23 -0.469 -0.026 -13.659 1.00 0.00 C ATOM 331 CD PRO A 23 -0.569 -0.731 -12.308 1.00 0.00 C ATOM 0 HA PRO A 23 1.979 1.141 -12.311 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.884 2.017 -13.049 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.484 1.867 -14.135 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -1.425 -0.026 -14.182 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.252 -0.516 -14.313 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.569 -0.642 -11.884 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -0.354 -1.796 -12.396 1.00 0.00 H new ATOM 339 N PRO A 24 1.713 3.580 -11.450 1.00 0.00 N ATOM 340 CA PRO A 24 1.658 4.877 -10.716 1.00 0.00 C ATOM 341 C PRO A 24 0.269 5.556 -10.559 1.00 0.00 C ATOM 342 O PRO A 24 -0.503 5.630 -11.522 1.00 0.00 O ATOM 343 CB PRO A 24 2.579 5.773 -11.570 1.00 0.00 C ATOM 344 CG PRO A 24 3.593 4.828 -12.202 1.00 0.00 C ATOM 345 CD PRO A 24 2.827 3.527 -12.419 1.00 0.00 C ATOM 0 HA PRO A 24 1.944 4.714 -9.677 1.00 0.00 H new ATOM 0 HB2 PRO A 24 2.011 6.306 -12.332 1.00 0.00 H new ATOM 0 HB3 PRO A 24 3.073 6.526 -10.956 1.00 0.00 H new ATOM 0 HG2 PRO A 24 3.972 5.226 -13.143 1.00 0.00 H new ATOM 0 HG3 PRO A 24 4.453 4.677 -11.550 1.00 0.00 H new ATOM 0 HD2 PRO A 24 2.458 3.451 -13.442 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.463 2.659 -12.244 1.00 0.00 H new ATOM 353 N GLY A 25 -0.037 6.022 -9.335 1.00 0.00 N ATOM 354 CA GLY A 25 -1.362 6.614 -9.022 1.00 0.00 C ATOM 355 C GLY A 25 -2.474 5.631 -8.577 1.00 0.00 C ATOM 356 O GLY A 25 -3.219 5.939 -7.642 1.00 0.00 O ATOM 0 H GLY A 25 0.608 6.003 -8.545 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.227 7.354 -8.234 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.713 7.149 -9.905 1.00 0.00 H new ATOM 360 N GLN A 26 -2.593 4.475 -9.259 1.00 0.00 N ATOM 361 CA GLN A 26 -3.653 3.458 -9.013 1.00 0.00 C ATOM 362 C GLN A 26 -3.675 2.762 -7.614 1.00 0.00 C ATOM 363 O GLN A 26 -4.729 2.224 -7.258 1.00 0.00 O ATOM 364 CB GLN A 26 -3.566 2.358 -10.117 1.00 0.00 C ATOM 365 CG GLN A 26 -3.691 2.790 -11.600 1.00 0.00 C ATOM 366 CD GLN A 26 -5.063 3.367 -11.984 1.00 0.00 C ATOM 367 OE1 GLN A 26 -5.367 4.531 -11.726 1.00 0.00 O ATOM 368 NE2 GLN A 26 -5.919 2.576 -12.607 1.00 0.00 N ATOM 0 H GLN A 26 -1.951 4.211 -10.007 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.579 4.032 -9.041 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.611 1.845 -10.000 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.348 1.625 -9.918 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.925 3.536 -11.814 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.483 1.929 -12.235 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.662 1.612 -12.818 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -6.837 2.930 -12.876 1.00 0.00 H new ATOM 377 N CYS A 27 -2.577 2.757 -6.824 1.00 0.00 N ATOM 378 CA CYS A 27 -2.566 2.137 -5.475 1.00 0.00 C ATOM 379 C CYS A 27 -3.320 3.011 -4.431 1.00 0.00 C ATOM 380 O CYS A 27 -2.890 4.119 -4.089 1.00 0.00 O ATOM 381 CB CYS A 27 -1.113 1.875 -5.045 1.00 0.00 C ATOM 382 SG CYS A 27 -1.110 0.997 -3.471 1.00 0.00 S ATOM 0 H CYS A 27 -1.687 3.174 -7.095 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.098 1.187 -5.524 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.597 1.287 -5.804 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.574 2.817 -4.950 1.00 0.00 H new ATOM 387 N ARG A 28 -4.460 2.478 -3.960 1.00 0.00 N ATOM 388 CA ARG A 28 -5.399 3.189 -3.053 1.00 0.00 C ATOM 389 C ARG A 28 -5.406 2.526 -1.650 1.00 0.00 C ATOM 390 O ARG A 28 -5.266 1.306 -1.519 1.00 0.00 O ATOM 391 CB ARG A 28 -6.821 3.162 -3.680 1.00 0.00 C ATOM 392 CG ARG A 28 -7.026 3.934 -5.006 1.00 0.00 C ATOM 393 CD ARG A 28 -6.625 5.422 -4.961 1.00 0.00 C ATOM 394 NE ARG A 28 -6.869 6.068 -6.269 1.00 0.00 N ATOM 395 CZ ARG A 28 -6.268 7.198 -6.691 1.00 0.00 C ATOM 396 NH1 ARG A 28 -5.379 7.879 -5.972 1.00 0.00 N ATOM 397 NH2 ARG A 28 -6.574 7.659 -7.889 1.00 0.00 N ATOM 0 H ARG A 28 -4.765 1.534 -4.196 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.077 4.223 -2.930 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.095 2.121 -3.850 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.521 3.560 -2.946 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.450 3.441 -5.789 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.076 3.864 -5.291 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.194 5.934 -4.185 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.572 5.512 -4.696 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.541 5.626 -6.897 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.116 7.551 -5.042 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.960 8.729 -6.350 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.250 7.162 -8.469 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.135 8.512 -8.235 1.00 0.00 H new ATOM 411 N PHE A 29 -5.555 3.358 -0.601 1.00 0.00 N ATOM 412 CA PHE A 29 -5.297 2.946 0.807 1.00 0.00 C ATOM 413 C PHE A 29 -6.601 3.174 1.641 1.00 0.00 C ATOM 414 O PHE A 29 -6.780 4.285 2.154 1.00 0.00 O ATOM 415 CB PHE A 29 -4.067 3.734 1.367 1.00 0.00 C ATOM 416 CG PHE A 29 -2.694 3.253 0.852 1.00 0.00 C ATOM 417 CD1 PHE A 29 -2.266 3.573 -0.442 1.00 0.00 C ATOM 418 CD2 PHE A 29 -1.885 2.443 1.656 1.00 0.00 C ATOM 419 CE1 PHE A 29 -1.084 3.040 -0.944 1.00 0.00 C ATOM 420 CE2 PHE A 29 -0.696 1.916 1.155 1.00 0.00 C ATOM 421 CZ PHE A 29 -0.310 2.200 -0.150 1.00 0.00 C ATOM 0 H PHE A 29 -5.855 4.328 -0.696 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.045 1.887 0.869 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -4.184 4.788 1.114 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.075 3.664 2.455 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.858 4.238 -1.054 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.184 2.225 2.671 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.767 3.278 -1.949 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.076 1.289 1.779 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.595 1.766 -0.549 1.00 0.00 H new ATOM 431 N PRO A 30 -7.527 2.180 1.822 1.00 0.00 N ATOM 432 CA PRO A 30 -8.777 2.370 2.606 1.00 0.00 C ATOM 433 C PRO A 30 -8.583 2.204 4.146 1.00 0.00 C ATOM 434 O PRO A 30 -7.671 1.517 4.622 1.00 0.00 O ATOM 435 CB PRO A 30 -9.707 1.313 1.983 1.00 0.00 C ATOM 436 CG PRO A 30 -8.787 0.186 1.516 1.00 0.00 C ATOM 437 CD PRO A 30 -7.482 0.878 1.127 1.00 0.00 C ATOM 0 HA PRO A 30 -9.174 3.383 2.546 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.433 0.951 2.711 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.272 1.730 1.149 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.625 -0.545 2.308 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.217 -0.350 0.670 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.616 0.293 1.437 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -7.409 1.008 0.047 1.00 0.00 H new ATOM 445 N ARG A 31 -9.472 2.861 4.909 1.00 0.00 N ATOM 446 CA ARG A 31 -9.331 3.028 6.381 1.00 0.00 C ATOM 447 C ARG A 31 -9.767 1.771 7.206 1.00 0.00 C ATOM 448 O ARG A 31 -10.337 0.804 6.684 1.00 0.00 O ATOM 449 CB ARG A 31 -10.144 4.297 6.790 1.00 0.00 C ATOM 450 CG ARG A 31 -9.574 5.650 6.294 1.00 0.00 C ATOM 451 CD ARG A 31 -10.384 6.892 6.725 1.00 0.00 C ATOM 452 NE ARG A 31 -10.242 7.222 8.169 1.00 0.00 N ATOM 453 CZ ARG A 31 -11.177 6.996 9.115 1.00 0.00 C ATOM 454 NH1 ARG A 31 -12.360 6.433 8.878 1.00 0.00 N ATOM 455 NH2 ARG A 31 -10.901 7.354 10.355 1.00 0.00 N ATOM 0 H ARG A 31 -10.313 3.295 4.530 1.00 0.00 H new ATOM 0 HA ARG A 31 -8.274 3.149 6.618 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -11.161 4.192 6.412 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.210 4.329 7.878 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.553 5.754 6.661 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.521 5.628 5.206 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.064 7.748 6.132 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -11.437 6.725 6.501 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.367 7.654 8.468 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -12.606 6.143 7.932 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -13.020 6.292 9.643 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -10.004 7.787 10.573 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -11.585 7.198 11.095 1.00 0.00 H new ATOM 469 N GLY A 32 -9.466 1.805 8.521 1.00 0.00 N ATOM 470 CA GLY A 32 -9.994 0.827 9.499 1.00 0.00 C ATOM 471 C GLY A 32 -9.265 -0.527 9.468 1.00 0.00 C ATOM 472 O GLY A 32 -8.080 -0.604 9.806 1.00 0.00 O ATOM 0 H GLY A 32 -8.853 2.507 8.935 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.917 1.249 10.501 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -11.054 0.665 9.302 1.00 0.00 H new ATOM 476 N ASP A 33 -9.991 -1.571 9.038 1.00 0.00 N ATOM 477 CA ASP A 33 -9.390 -2.890 8.709 1.00 0.00 C ATOM 478 C ASP A 33 -9.760 -3.245 7.236 1.00 0.00 C ATOM 479 O ASP A 33 -10.557 -4.154 6.975 1.00 0.00 O ATOM 480 CB ASP A 33 -9.847 -3.923 9.778 1.00 0.00 C ATOM 481 CG ASP A 33 -9.130 -5.279 9.702 1.00 0.00 C ATOM 482 OD1 ASP A 33 -7.986 -5.387 10.196 1.00 0.00 O ATOM 483 OD2 ASP A 33 -9.708 -6.240 9.147 1.00 0.00 O ATOM 0 H ASP A 33 -11.002 -1.534 8.907 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.301 -2.885 8.751 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -9.687 -3.497 10.768 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.919 -4.087 9.671 1.00 0.00 H new ATOM 488 N ALA A 34 -9.144 -2.522 6.279 1.00 0.00 N ATOM 489 CA ALA A 34 -9.264 -2.807 4.830 1.00 0.00 C ATOM 490 C ALA A 34 -7.869 -2.612 4.183 1.00 0.00 C ATOM 491 O ALA A 34 -7.214 -1.575 4.345 1.00 0.00 O ATOM 492 CB ALA A 34 -10.316 -1.888 4.189 1.00 0.00 C ATOM 0 H ALA A 34 -8.547 -1.721 6.487 1.00 0.00 H new ATOM 0 HA ALA A 34 -9.596 -3.833 4.669 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -10.392 -2.110 3.124 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -11.283 -2.054 4.665 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -10.020 -0.847 4.323 1.00 0.00 H new ATOM 498 N ASP A 35 -7.432 -3.643 3.446 1.00 0.00 N ATOM 499 CA ASP A 35 -6.050 -3.724 2.894 1.00 0.00 C ATOM 500 C ASP A 35 -5.863 -2.867 1.591 1.00 0.00 C ATOM 501 O ASP A 35 -6.815 -2.777 0.805 1.00 0.00 O ATOM 502 CB ASP A 35 -5.667 -5.199 2.592 1.00 0.00 C ATOM 503 CG ASP A 35 -5.461 -6.085 3.830 1.00 0.00 C ATOM 504 OD1 ASP A 35 -4.324 -6.145 4.347 1.00 0.00 O ATOM 505 OD2 ASP A 35 -6.436 -6.720 4.288 1.00 0.00 O ATOM 0 H ASP A 35 -8.015 -4.446 3.210 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.392 -3.314 3.660 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.448 -5.642 1.973 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.750 -5.207 2.002 1.00 0.00 H new ATOM 510 N PRO A 36 -4.664 -2.275 1.287 1.00 0.00 N ATOM 511 CA PRO A 36 -4.416 -1.518 0.028 1.00 0.00 C ATOM 512 C PRO A 36 -4.639 -2.310 -1.293 1.00 0.00 C ATOM 513 O PRO A 36 -4.174 -3.446 -1.433 1.00 0.00 O ATOM 514 CB PRO A 36 -2.953 -1.056 0.168 1.00 0.00 C ATOM 515 CG PRO A 36 -2.682 -1.043 1.670 1.00 0.00 C ATOM 516 CD PRO A 36 -3.535 -2.176 2.234 1.00 0.00 C ATOM 0 HA PRO A 36 -5.139 -0.708 -0.070 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.274 -1.734 -0.349 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.808 -0.067 -0.267 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -1.625 -1.202 1.882 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -2.955 -0.085 2.112 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -2.975 -3.110 2.287 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -3.879 -1.953 3.244 1.00 0.00 H new ATOM 524 N TYR A 37 -5.376 -1.696 -2.232 1.00 0.00 N ATOM 525 CA TYR A 37 -5.827 -2.361 -3.485 1.00 0.00 C ATOM 526 C TYR A 37 -5.346 -1.566 -4.729 1.00 0.00 C ATOM 527 O TYR A 37 -5.377 -0.330 -4.756 1.00 0.00 O ATOM 528 CB TYR A 37 -7.374 -2.566 -3.477 1.00 0.00 C ATOM 529 CG TYR A 37 -8.269 -1.309 -3.417 1.00 0.00 C ATOM 530 CD1 TYR A 37 -8.656 -0.653 -4.590 1.00 0.00 C ATOM 531 CD2 TYR A 37 -8.660 -0.789 -2.180 1.00 0.00 C ATOM 532 CE1 TYR A 37 -9.409 0.517 -4.525 1.00 0.00 C ATOM 533 CE2 TYR A 37 -9.414 0.379 -2.114 1.00 0.00 C ATOM 534 CZ TYR A 37 -9.789 1.032 -3.287 1.00 0.00 C ATOM 535 OH TYR A 37 -10.504 2.199 -3.220 1.00 0.00 O ATOM 0 H TYR A 37 -5.681 -0.726 -2.153 1.00 0.00 H new ATOM 0 HA TYR A 37 -5.374 -3.351 -3.540 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -7.642 -3.125 -4.374 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -7.624 -3.195 -2.623 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -8.370 -1.055 -5.550 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -8.375 -1.296 -1.270 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -9.698 1.025 -5.433 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -9.708 0.779 -1.155 1.00 0.00 H new ATOM 0 HH TYR A 37 -10.688 2.417 -2.282 1.00 0.00 H new ATOM 545 N CYS A 38 -4.984 -2.306 -5.791 1.00 0.00 N ATOM 546 CA CYS A 38 -4.735 -1.719 -7.130 1.00 0.00 C ATOM 547 C CYS A 38 -6.082 -1.609 -7.895 1.00 0.00 C ATOM 548 O CYS A 38 -6.737 -2.625 -8.160 1.00 0.00 O ATOM 549 CB CYS A 38 -3.730 -2.608 -7.884 1.00 0.00 C ATOM 550 SG CYS A 38 -3.120 -1.711 -9.315 1.00 0.00 S ATOM 0 H CYS A 38 -4.855 -3.317 -5.753 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.311 -0.719 -7.042 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.902 -2.881 -7.229 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.208 -3.536 -8.197 1.00 0.00 H new ATOM 555 N GLU A 39 -6.504 -0.373 -8.217 1.00 0.00 N ATOM 556 CA GLU A 39 -7.855 -0.111 -8.787 1.00 0.00 C ATOM 557 C GLU A 39 -7.959 -0.488 -10.288 1.00 0.00 C ATOM 558 O GLU A 39 -7.048 -0.156 -11.082 1.00 0.00 O ATOM 559 CB GLU A 39 -8.293 1.349 -8.490 1.00 0.00 C ATOM 560 CG GLU A 39 -7.594 2.484 -9.278 1.00 0.00 C ATOM 561 CD GLU A 39 -7.945 3.915 -8.858 1.00 0.00 C ATOM 562 OE1 GLU A 39 -8.977 4.148 -8.187 1.00 0.00 O ATOM 563 OE2 GLU A 39 -7.175 4.831 -9.219 1.00 0.00 O ATOM 564 OXT GLU A 39 -8.966 -1.124 -10.672 1.00 0.00 O ATOM 0 H GLU A 39 -5.936 0.465 -8.095 1.00 0.00 H new ATOM 0 HA GLU A 39 -8.563 -0.772 -8.287 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -9.365 1.422 -8.676 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -8.140 1.535 -7.427 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -6.516 2.354 -9.183 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -7.837 2.368 -10.334 1.00 0.00 H new TER 571 GLU A 39