USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 365 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 6 LYS NZ :NH3+ -135:sc= -4.32! (180deg=-10.9!) USER MOD Single : A 7 HIS : no HD1:sc= -0.197 K(o=-0.2,f=-0.79) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.453 X(o=-0.45,f=-0.46) USER MOD Single : A 26 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.123) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.196 X(o=-0.2,f=-0.014) USER MOD Single : A 37 TYR OH : rot 6:sc= -4.46! USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 ASN :FLIP amide:sc= 0.185 F(o=-3.3!,f=0.18) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N GLU A 2 -2.882 -8.556 -1.692 1.00 0.00 N ATOM 21 CA GLU A 2 -3.413 -7.661 -0.671 1.00 0.00 C ATOM 22 C GLU A 2 -2.429 -7.466 0.485 1.00 0.00 C ATOM 23 O GLU A 2 -1.732 -8.395 0.891 1.00 0.00 O ATOM 24 CB GLU A 2 -4.737 -8.209 -0.126 1.00 0.00 C ATOM 25 CG GLU A 2 -5.387 -7.337 0.936 1.00 0.00 C ATOM 26 CD GLU A 2 -6.517 -8.051 1.656 1.00 0.00 C ATOM 27 OE1 GLU A 2 -6.238 -8.742 2.657 1.00 0.00 O ATOM 28 OE2 GLU A 2 -7.679 -7.922 1.216 1.00 0.00 O ATOM 0 HA GLU A 2 -3.578 -6.692 -1.142 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -5.434 -8.332 -0.955 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -4.561 -9.200 0.292 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -4.634 -7.030 1.662 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -5.772 -6.429 0.472 1.00 0.00 H new ATOM 35 N ALA A 3 -2.430 -6.265 1.046 1.00 0.00 N ATOM 36 CA ALA A 3 -1.556 -5.950 2.171 1.00 0.00 C ATOM 37 C ALA A 3 -2.260 -5.126 3.249 1.00 0.00 C ATOM 38 O ALA A 3 -3.458 -4.855 3.163 1.00 0.00 O ATOM 39 CB ALA A 3 -0.315 -5.238 1.674 1.00 0.00 C ATOM 0 H ALA A 3 -3.024 -5.493 0.743 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.271 -6.892 2.639 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.334 -5.005 2.518 1.00 0.00 H new ATOM 0 HB2 ALA A 3 0.218 -5.881 0.974 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.602 -4.314 1.172 1.00 0.00 H new ATOM 45 N ILE A 4 -1.500 -4.780 4.293 1.00 0.00 N ATOM 46 CA ILE A 4 -2.049 -4.022 5.415 1.00 0.00 C ATOM 47 C ILE A 4 -1.077 -2.941 5.898 1.00 0.00 C ATOM 48 O ILE A 4 0.136 -3.160 5.969 1.00 0.00 O ATOM 49 CB ILE A 4 -2.416 -4.954 6.593 1.00 0.00 C ATOM 50 CG1 ILE A 4 -3.028 -4.161 7.750 1.00 0.00 C ATOM 51 CG2 ILE A 4 -1.196 -5.727 7.068 1.00 0.00 C ATOM 52 CD1 ILE A 4 -4.163 -4.885 8.445 1.00 0.00 C ATOM 0 H ILE A 4 -0.511 -5.012 4.382 1.00 0.00 H new ATOM 0 HA ILE A 4 -2.954 -3.535 5.053 1.00 0.00 H new ATOM 0 HB ILE A 4 -3.160 -5.666 6.236 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.249 -3.938 8.479 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -3.394 -3.206 7.372 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -1.477 -6.376 7.897 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.807 -6.332 6.249 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -0.428 -5.028 7.399 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -4.549 -4.265 9.254 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -4.960 -5.084 7.729 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -3.798 -5.827 8.853 1.00 0.00 H new ATOM 64 N ALA A 5 -1.638 -1.794 6.269 1.00 0.00 N ATOM 65 CA ALA A 5 -0.858 -0.661 6.770 1.00 0.00 C ATOM 66 C ALA A 5 -0.291 -0.917 8.168 1.00 0.00 C ATOM 67 O ALA A 5 -1.040 -1.181 9.116 1.00 0.00 O ATOM 68 CB ALA A 5 -1.716 0.593 6.762 1.00 0.00 C ATOM 0 H ALA A 5 -2.643 -1.621 6.232 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.005 -0.525 6.106 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.133 1.435 7.135 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -2.045 0.802 5.744 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.586 0.442 7.401 1.00 0.00 H new ATOM 74 N LYS A 6 1.026 -0.755 8.308 1.00 0.00 N ATOM 75 CA LYS A 6 1.680 -0.907 9.606 1.00 0.00 C ATOM 76 C LYS A 6 1.716 0.432 10.348 1.00 0.00 C ATOM 77 O LYS A 6 1.708 0.485 11.578 1.00 0.00 O ATOM 78 CB LYS A 6 3.102 -1.455 9.443 1.00 0.00 C ATOM 79 CG LYS A 6 3.628 -2.160 10.685 1.00 0.00 C ATOM 80 CD LYS A 6 2.704 -3.281 11.141 1.00 0.00 C ATOM 81 CE LYS A 6 2.692 -4.429 10.154 1.00 0.00 C ATOM 82 NZ LYS A 6 1.723 -4.196 9.055 1.00 0.00 N ATOM 0 H LYS A 6 1.657 -0.520 7.542 1.00 0.00 H new ATOM 0 HA LYS A 6 1.101 -1.621 10.192 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.120 -2.151 8.605 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.772 -0.634 9.190 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.618 -2.568 10.478 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.744 -1.435 11.491 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.025 -3.643 12.118 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.692 -2.893 11.261 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.690 -4.561 9.737 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.438 -5.353 10.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.175 -5.063 8.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.078 -3.424 9.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.236 -3.937 8.189 1.00 0.00 H new ATOM 96 N HIS A 7 1.741 1.512 9.568 1.00 0.00 N ATOM 97 CA HIS A 7 1.759 2.872 10.104 1.00 0.00 C ATOM 98 C HIS A 7 0.904 3.768 9.215 1.00 0.00 C ATOM 99 O HIS A 7 0.253 3.323 8.270 1.00 0.00 O ATOM 100 CB HIS A 7 3.194 3.411 10.161 1.00 0.00 C ATOM 101 CG HIS A 7 4.142 2.539 10.925 1.00 0.00 C ATOM 102 ND1 HIS A 7 4.834 1.493 10.350 1.00 0.00 N ATOM 103 CD2 HIS A 7 4.523 2.569 12.224 1.00 0.00 C ATOM 104 CE1 HIS A 7 5.597 0.918 11.263 1.00 0.00 C ATOM 105 NE2 HIS A 7 5.427 1.552 12.408 1.00 0.00 N ATOM 0 H HIS A 7 1.749 1.469 8.549 1.00 0.00 H new ATOM 0 HA HIS A 7 1.357 2.862 11.117 1.00 0.00 H new ATOM 0 HB2 HIS A 7 3.567 3.531 9.144 1.00 0.00 H new ATOM 0 HB3 HIS A 7 3.181 4.402 10.615 1.00 0.00 H new ATOM 0 HD2 HIS A 7 4.180 3.264 12.976 1.00 0.00 H new ATOM 0 HE1 HIS A 7 6.249 0.073 11.100 1.00 0.00 H new ATOM 0 HE2 HIS A 7 5.892 1.324 13.287 1.00 0.00 H new ATOM 114 N ASP A 8 0.808 5.014 9.677 1.00 0.00 N ATOM 115 CA ASP A 8 -0.055 6.004 9.035 1.00 0.00 C ATOM 116 C ASP A 8 0.663 6.727 7.902 1.00 0.00 C ATOM 117 O ASP A 8 1.853 7.028 7.998 1.00 0.00 O ATOM 118 CB ASP A 8 -0.543 7.024 10.071 1.00 0.00 C ATOM 119 CG ASP A 8 -2.018 6.869 10.386 1.00 0.00 C ATOM 120 OD1 ASP A 8 -2.431 5.752 10.760 1.00 0.00 O ATOM 121 OD2 ASP A 8 -2.760 7.866 10.260 1.00 0.00 O ATOM 0 H ASP A 8 1.316 5.361 10.491 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.907 5.474 8.610 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.035 6.911 10.988 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.358 8.032 9.700 1.00 0.00 H new ATOM 126 N PHE A 9 -0.066 6.992 6.820 1.00 0.00 N ATOM 127 CA PHE A 9 0.517 7.689 5.680 1.00 0.00 C ATOM 128 C PHE A 9 -0.468 8.699 5.091 1.00 0.00 C ATOM 129 O PHE A 9 -1.504 8.314 4.549 1.00 0.00 O ATOM 130 CB PHE A 9 0.927 6.710 4.580 1.00 0.00 C ATOM 131 CG PHE A 9 1.883 7.282 3.575 1.00 0.00 C ATOM 132 CD1 PHE A 9 3.096 7.815 3.977 1.00 0.00 C ATOM 133 CD2 PHE A 9 1.568 7.282 2.227 1.00 0.00 C ATOM 134 CE1 PHE A 9 3.978 8.337 3.051 1.00 0.00 C ATOM 135 CE2 PHE A 9 2.444 7.804 1.295 1.00 0.00 C ATOM 136 CZ PHE A 9 3.652 8.332 1.709 1.00 0.00 C ATOM 0 H PHE A 9 -1.048 6.738 6.710 1.00 0.00 H new ATOM 0 HA PHE A 9 1.401 8.210 6.048 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.382 5.833 5.040 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.032 6.369 4.060 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.355 7.823 5.025 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.625 6.869 1.900 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.922 8.749 3.376 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.186 7.799 0.246 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.340 8.740 0.984 1.00 0.00 H new ATOM 146 N SER A 10 -0.101 9.979 5.111 1.00 0.00 N ATOM 147 CA SER A 10 -0.947 11.016 4.518 1.00 0.00 C ATOM 148 C SER A 10 -0.277 11.650 3.297 1.00 0.00 C ATOM 149 O SER A 10 0.785 12.267 3.373 1.00 0.00 O ATOM 150 CB SER A 10 -1.337 12.082 5.543 1.00 0.00 C ATOM 151 OG SER A 10 -2.507 11.708 6.253 1.00 0.00 O ATOM 0 H SER A 10 0.766 10.322 5.526 1.00 0.00 H new ATOM 0 HA SER A 10 -1.864 10.530 4.184 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.516 12.234 6.244 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.504 13.033 5.037 1.00 0.00 H new ATOM 0 HG SER A 10 -2.733 12.406 6.903 1.00 0.00 H new ATOM 157 N ALA A 11 -0.952 11.450 2.170 1.00 0.00 N ATOM 158 CA ALA A 11 -0.533 11.932 0.857 1.00 0.00 C ATOM 159 C ALA A 11 -0.328 13.442 0.826 1.00 0.00 C ATOM 160 O ALA A 11 -1.016 14.190 1.520 1.00 0.00 O ATOM 161 CB ALA A 11 -1.584 11.521 -0.163 1.00 0.00 C ATOM 0 H ALA A 11 -1.831 10.933 2.143 1.00 0.00 H new ATOM 0 HA ALA A 11 0.432 11.485 0.619 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.289 11.872 -1.152 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.673 10.435 -0.176 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.544 11.961 0.107 1.00 0.00 H new ATOM 167 N THR A 12 0.681 13.868 0.076 1.00 0.00 N ATOM 168 CA THR A 12 1.013 15.285 -0.042 1.00 0.00 C ATOM 169 C THR A 12 0.758 15.755 -1.476 1.00 0.00 C ATOM 170 O THR A 12 0.022 16.718 -1.691 1.00 0.00 O ATOM 171 CB THR A 12 2.458 15.565 0.389 1.00 0.00 C ATOM 172 OG1 THR A 12 2.764 16.946 0.253 1.00 0.00 O ATOM 173 CG2 THR A 12 3.489 14.776 -0.396 1.00 0.00 C ATOM 0 H THR A 12 1.287 13.250 -0.463 1.00 0.00 H new ATOM 0 HA THR A 12 0.370 15.849 0.633 1.00 0.00 H new ATOM 0 HB THR A 12 2.513 15.251 1.431 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.689 17.105 0.534 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.488 15.025 -0.037 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.310 13.709 -0.262 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.411 15.027 -1.454 1.00 0.00 H new ATOM 181 N ALA A 13 1.318 15.053 -2.455 1.00 0.00 N ATOM 182 CA ALA A 13 1.128 15.385 -3.862 1.00 0.00 C ATOM 183 C ALA A 13 -0.192 14.822 -4.379 1.00 0.00 C ATOM 184 O ALA A 13 -0.804 13.950 -3.760 1.00 0.00 O ATOM 185 CB ALA A 13 2.298 14.848 -4.674 1.00 0.00 C ATOM 0 H ALA A 13 1.914 14.241 -2.296 1.00 0.00 H new ATOM 0 HA ALA A 13 1.090 16.469 -3.968 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.155 15.096 -5.726 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.225 15.297 -4.317 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.353 13.765 -4.561 1.00 0.00 H new ATOM 191 N ASP A 14 -0.626 15.357 -5.520 1.00 0.00 N ATOM 192 CA ASP A 14 -1.880 14.959 -6.154 1.00 0.00 C ATOM 193 C ASP A 14 -1.835 13.546 -6.727 1.00 0.00 C ATOM 194 O ASP A 14 -2.871 12.897 -6.875 1.00 0.00 O ATOM 195 CB ASP A 14 -2.232 15.925 -7.287 1.00 0.00 C ATOM 196 CG ASP A 14 -3.729 16.090 -7.462 1.00 0.00 C ATOM 197 OD1 ASP A 14 -4.388 16.565 -6.514 1.00 0.00 O ATOM 198 OD2 ASP A 14 -4.241 15.745 -8.547 1.00 0.00 O ATOM 0 H ASP A 14 -0.117 16.079 -6.030 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.637 14.985 -5.370 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.783 16.897 -7.084 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.798 15.562 -8.219 1.00 0.00 H new ATOM 203 N ASP A 15 -0.646 13.099 -7.110 1.00 0.00 N ATOM 204 CA ASP A 15 -0.495 11.787 -7.731 1.00 0.00 C ATOM 205 C ASP A 15 -0.062 10.699 -6.749 1.00 0.00 C ATOM 206 O ASP A 15 0.337 9.599 -7.135 1.00 0.00 O ATOM 207 CB ASP A 15 0.522 11.871 -8.873 1.00 0.00 C ATOM 208 CG ASP A 15 1.796 12.590 -8.472 1.00 0.00 C ATOM 209 OD1 ASP A 15 2.663 11.954 -7.838 1.00 0.00 O ATOM 210 OD2 ASP A 15 1.926 13.789 -8.796 1.00 0.00 O ATOM 0 H ASP A 15 0.224 13.621 -7.003 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.479 11.505 -8.107 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.769 10.864 -9.209 1.00 0.00 H new ATOM 0 HB3 ASP A 15 0.069 12.387 -9.720 1.00 0.00 H new ATOM 215 N GLU A 16 -0.137 11.054 -5.466 1.00 0.00 N ATOM 216 CA GLU A 16 0.247 10.181 -4.365 1.00 0.00 C ATOM 217 C GLU A 16 -0.979 9.574 -3.680 1.00 0.00 C ATOM 218 O GLU A 16 -2.103 10.030 -3.888 1.00 0.00 O ATOM 219 CB GLU A 16 1.053 11.011 -3.349 1.00 0.00 C ATOM 220 CG GLU A 16 2.542 10.712 -3.310 1.00 0.00 C ATOM 221 CD GLU A 16 3.306 11.378 -4.437 1.00 0.00 C ATOM 222 OE1 GLU A 16 3.144 10.954 -5.600 1.00 0.00 O ATOM 223 OE2 GLU A 16 4.070 12.325 -4.154 1.00 0.00 O ATOM 0 H GLU A 16 -0.471 11.969 -5.162 1.00 0.00 H new ATOM 0 HA GLU A 16 0.847 9.359 -4.755 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.916 12.068 -3.577 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.638 10.843 -2.355 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.949 11.044 -2.355 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.693 9.634 -3.363 1.00 0.00 H new ATOM 230 N LEU A 17 -0.763 8.532 -2.880 1.00 0.00 N ATOM 231 CA LEU A 17 -1.873 7.867 -2.198 1.00 0.00 C ATOM 232 C LEU A 17 -1.680 7.835 -0.684 1.00 0.00 C ATOM 233 O LEU A 17 -0.574 7.605 -0.195 1.00 0.00 O ATOM 234 CB LEU A 17 -2.016 6.433 -2.694 1.00 0.00 C ATOM 235 CG LEU A 17 -3.409 5.826 -2.537 1.00 0.00 C ATOM 236 CD1 LEU A 17 -4.381 6.484 -3.505 1.00 0.00 C ATOM 237 CD2 LEU A 17 -3.368 4.317 -2.757 1.00 0.00 C ATOM 0 H LEU A 17 0.156 8.134 -2.689 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.771 8.442 -2.425 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.740 6.401 -3.748 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.302 5.807 -2.158 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.754 6.010 -1.520 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.370 6.043 -3.383 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.433 7.553 -3.298 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.037 6.328 -4.528 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -4.370 3.905 -2.641 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.003 4.106 -3.762 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.701 3.861 -2.026 1.00 0.00 H new ATOM 249 N SER A 18 -2.759 8.098 0.052 1.00 0.00 N ATOM 250 CA SER A 18 -2.713 8.094 1.508 1.00 0.00 C ATOM 251 C SER A 18 -3.412 6.858 2.064 1.00 0.00 C ATOM 252 O SER A 18 -4.294 6.296 1.423 1.00 0.00 O ATOM 253 CB SER A 18 -3.377 9.340 2.086 1.00 0.00 C ATOM 254 OG SER A 18 -4.741 9.437 1.702 1.00 0.00 O ATOM 0 H SER A 18 -3.675 8.316 -0.339 1.00 0.00 H new ATOM 0 HA SER A 18 -1.663 8.084 1.799 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.306 9.318 3.173 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.841 10.227 1.749 1.00 0.00 H new ATOM 0 HG SER A 18 -5.134 10.246 2.092 1.00 0.00 H new ATOM 260 N PHE A 19 -3.001 6.442 3.255 1.00 0.00 N ATOM 261 CA PHE A 19 -3.592 5.262 3.893 1.00 0.00 C ATOM 262 C PHE A 19 -3.260 5.201 5.378 1.00 0.00 C ATOM 263 O PHE A 19 -2.283 5.797 5.831 1.00 0.00 O ATOM 264 CB PHE A 19 -3.098 3.994 3.185 1.00 0.00 C ATOM 265 CG PHE A 19 -4.047 2.831 3.265 1.00 0.00 C ATOM 266 CD1 PHE A 19 -5.388 3.004 3.009 1.00 0.00 C ATOM 267 CD2 PHE A 19 -3.590 1.564 3.583 1.00 0.00 C ATOM 268 CE1 PHE A 19 -6.268 1.940 3.065 1.00 0.00 C ATOM 269 CE2 PHE A 19 -4.460 0.492 3.641 1.00 0.00 C ATOM 270 CZ PHE A 19 -5.801 0.679 3.378 1.00 0.00 C ATOM 0 H PHE A 19 -2.267 6.896 3.799 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.676 5.333 3.803 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.914 4.226 2.136 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.143 3.699 3.619 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -5.759 3.987 2.760 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.541 1.411 3.788 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -7.318 2.094 2.865 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.090 -0.491 3.892 1.00 0.00 H new ATOM 0 HZ PHE A 19 -6.483 -0.158 3.417 1.00 0.00 H new ATOM 280 N ARG A 20 -4.092 4.488 6.140 1.00 0.00 N ATOM 281 CA ARG A 20 -3.874 4.391 7.581 1.00 0.00 C ATOM 282 C ARG A 20 -3.575 2.962 8.034 1.00 0.00 C ATOM 283 O ARG A 20 -3.973 1.981 7.394 1.00 0.00 O ATOM 284 CB ARG A 20 -5.090 4.927 8.347 1.00 0.00 C ATOM 285 CG ARG A 20 -5.281 6.434 8.228 1.00 0.00 C ATOM 286 CD ARG A 20 -6.743 6.797 8.010 1.00 0.00 C ATOM 287 NE ARG A 20 -6.949 8.245 7.969 1.00 0.00 N ATOM 288 CZ ARG A 20 -7.689 8.921 8.849 1.00 0.00 C ATOM 289 NH1 ARG A 20 -8.300 8.292 9.847 1.00 0.00 N ATOM 290 NH2 ARG A 20 -7.819 10.237 8.732 1.00 0.00 N ATOM 0 H ARG A 20 -4.905 3.980 5.792 1.00 0.00 H new ATOM 0 HA ARG A 20 -2.998 5.000 7.805 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.987 4.427 7.981 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.987 4.666 9.400 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.916 6.920 9.132 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.684 6.813 7.399 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.091 6.355 7.076 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.346 6.368 8.810 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.498 8.771 7.220 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.206 7.281 9.946 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.863 8.820 10.514 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.353 10.730 7.970 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.385 10.755 9.404 1.00 0.00 H new ATOM 304 N LYS A 21 -2.880 2.859 9.168 1.00 0.00 N ATOM 305 CA LYS A 21 -2.529 1.561 9.732 1.00 0.00 C ATOM 306 C LYS A 21 -3.757 0.662 9.814 1.00 0.00 C ATOM 307 O LYS A 21 -4.822 1.012 9.310 1.00 0.00 O ATOM 308 CB LYS A 21 -1.850 1.721 11.095 1.00 0.00 C ATOM 309 CG LYS A 21 -2.766 2.253 12.187 1.00 0.00 C ATOM 310 CD LYS A 21 -2.396 1.682 13.547 1.00 0.00 C ATOM 311 CE LYS A 21 -3.278 2.244 14.653 1.00 0.00 C ATOM 312 NZ LYS A 21 -2.669 3.438 15.302 1.00 0.00 N ATOM 0 H LYS A 21 -2.551 3.658 9.710 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.811 1.079 9.069 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.454 0.755 11.407 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.000 2.395 10.989 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.704 3.341 12.218 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.800 1.999 11.953 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.490 0.596 13.523 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.352 1.907 13.764 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.250 2.513 14.240 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.453 1.473 15.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.303 3.788 16.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.753 3.177 15.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.526 4.184 14.592 1.00 0.00 H new ATOM 326 N GLY A 22 -3.599 -0.504 10.424 1.00 0.00 N ATOM 327 CA GLY A 22 -4.702 -1.457 10.543 1.00 0.00 C ATOM 328 C GLY A 22 -5.498 -1.738 9.249 1.00 0.00 C ATOM 329 O GLY A 22 -6.137 -2.786 9.142 1.00 0.00 O ATOM 0 H GLY A 22 -2.723 -0.815 10.844 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.302 -2.401 10.912 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.395 -1.088 11.299 1.00 0.00 H new ATOM 333 N GLN A 23 -5.524 -0.797 8.296 1.00 0.00 N ATOM 334 CA GLN A 23 -6.323 -0.969 7.074 1.00 0.00 C ATOM 335 C GLN A 23 -5.726 -1.880 5.987 1.00 0.00 C ATOM 336 O GLN A 23 -4.529 -2.159 6.001 1.00 0.00 O ATOM 337 CB GLN A 23 -6.552 0.374 6.382 1.00 0.00 C ATOM 338 CG GLN A 23 -7.630 1.250 6.999 1.00 0.00 C ATOM 339 CD GLN A 23 -8.828 0.471 7.499 1.00 0.00 C ATOM 340 OE1 GLN A 23 -9.468 -0.262 6.743 1.00 0.00 O ATOM 341 NE2 GLN A 23 -9.139 0.629 8.778 1.00 0.00 N ATOM 0 H GLN A 23 -5.008 0.081 8.345 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.230 -1.438 7.455 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.613 0.928 6.382 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.812 0.187 5.340 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -7.200 1.812 7.828 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -7.963 1.978 6.259 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -8.580 1.247 9.366 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -9.937 0.133 9.174 1.00 0.00 H new ATOM 350 N ILE A 24 -6.563 -2.371 5.066 1.00 0.00 N ATOM 351 CA ILE A 24 -6.099 -3.281 4.016 1.00 0.00 C ATOM 352 C ILE A 24 -6.057 -2.627 2.636 1.00 0.00 C ATOM 353 O ILE A 24 -7.091 -2.308 2.048 1.00 0.00 O ATOM 354 CB ILE A 24 -6.982 -4.543 3.950 1.00 0.00 C ATOM 355 CG1 ILE A 24 -8.463 -4.163 3.892 1.00 0.00 C ATOM 356 CG2 ILE A 24 -6.711 -5.441 5.149 1.00 0.00 C ATOM 357 CD1 ILE A 24 -9.354 -5.282 3.393 1.00 0.00 C ATOM 0 H ILE A 24 -7.559 -2.154 5.027 1.00 0.00 H new ATOM 0 HA ILE A 24 -5.079 -3.554 4.287 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.733 -5.090 3.041 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -8.792 -3.863 4.887 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -8.583 -3.296 3.242 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -7.342 -6.328 5.089 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.663 -5.740 5.150 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -6.934 -4.899 6.068 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -10.390 -4.943 3.378 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -9.051 -5.567 2.386 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -9.264 -6.142 4.056 1.00 0.00 H new ATOM 369 N LEU A 25 -4.844 -2.428 2.137 1.00 0.00 N ATOM 370 CA LEU A 25 -4.625 -1.805 0.833 1.00 0.00 C ATOM 371 C LEU A 25 -4.391 -2.859 -0.254 1.00 0.00 C ATOM 372 O LEU A 25 -3.658 -3.823 -0.039 1.00 0.00 O ATOM 373 CB LEU A 25 -3.413 -0.869 0.930 1.00 0.00 C ATOM 374 CG LEU A 25 -2.868 -0.335 -0.394 1.00 0.00 C ATOM 375 CD1 LEU A 25 -3.706 0.832 -0.883 1.00 0.00 C ATOM 376 CD2 LEU A 25 -1.420 0.086 -0.227 1.00 0.00 C ATOM 0 H LEU A 25 -3.986 -2.692 2.621 1.00 0.00 H new ATOM 0 HA LEU A 25 -5.515 -1.239 0.557 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.685 -0.020 1.557 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.610 -1.399 1.443 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.920 -1.129 -1.139 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.303 1.199 -1.827 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.735 0.504 -1.031 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.683 1.632 -0.143 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.040 0.465 -1.175 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.353 0.868 0.529 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.825 -0.772 0.085 1.00 0.00 H new ATOM 388 N LYS A 26 -4.992 -2.657 -1.435 1.00 0.00 N ATOM 389 CA LYS A 26 -4.842 -3.585 -2.561 1.00 0.00 C ATOM 390 C LYS A 26 -3.725 -3.140 -3.502 1.00 0.00 C ATOM 391 O LYS A 26 -3.767 -2.039 -4.046 1.00 0.00 O ATOM 392 CB LYS A 26 -6.154 -3.675 -3.350 1.00 0.00 C ATOM 393 CG LYS A 26 -6.827 -5.038 -3.291 1.00 0.00 C ATOM 394 CD LYS A 26 -7.011 -5.629 -4.680 1.00 0.00 C ATOM 395 CE LYS A 26 -8.009 -4.834 -5.502 1.00 0.00 C ATOM 396 NZ LYS A 26 -9.392 -4.946 -4.966 1.00 0.00 N ATOM 0 H LYS A 26 -5.589 -1.854 -1.634 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.587 -4.562 -2.151 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.846 -2.924 -2.969 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.956 -3.425 -4.392 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.227 -5.715 -2.683 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.797 -4.945 -2.802 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.051 -5.651 -5.196 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.351 -6.661 -4.594 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.711 -3.786 -5.518 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.991 -5.187 -6.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.065 -4.564 -5.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.614 -5.946 -4.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.465 -4.407 -4.079 1.00 0.00 H new ATOM 410 N ILE A 27 -2.821 -4.063 -3.811 1.00 0.00 N ATOM 411 CA ILE A 27 -1.751 -3.786 -4.766 1.00 0.00 C ATOM 412 C ILE A 27 -2.075 -4.330 -6.164 1.00 0.00 C ATOM 413 O ILE A 27 -2.535 -5.463 -6.314 1.00 0.00 O ATOM 414 CB ILE A 27 -0.408 -4.369 -4.263 1.00 0.00 C ATOM 415 CG1 ILE A 27 -0.015 -3.702 -2.943 1.00 0.00 C ATOM 416 CG2 ILE A 27 0.703 -4.186 -5.295 1.00 0.00 C ATOM 417 CD1 ILE A 27 0.323 -4.677 -1.840 1.00 0.00 C ATOM 0 H ILE A 27 -2.806 -5.004 -3.418 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.661 -2.703 -4.846 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.542 -5.439 -4.105 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.844 -3.054 -3.117 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -0.834 -3.064 -2.612 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.631 -4.607 -4.909 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.430 -4.697 -6.218 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.842 -3.124 -5.496 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.591 -4.127 -0.938 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.541 -5.310 -1.636 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.163 -5.299 -2.149 1.00 0.00 H new ATOM 518 N SER A 34 10.634 -1.070 -6.848 1.00 0.00 N ATOM 519 CA SER A 34 11.276 -1.598 -5.638 1.00 0.00 C ATOM 520 C SER A 34 10.780 -0.816 -4.392 1.00 0.00 C ATOM 521 O SER A 34 10.087 -1.391 -3.551 1.00 0.00 O ATOM 522 CB SER A 34 12.801 -1.553 -5.746 1.00 0.00 C ATOM 523 OG SER A 34 13.411 -1.974 -4.538 1.00 0.00 O ATOM 0 HA SER A 34 10.994 -2.645 -5.530 1.00 0.00 H new ATOM 0 HB2 SER A 34 13.130 -2.193 -6.565 1.00 0.00 H new ATOM 0 HB3 SER A 34 13.122 -0.539 -5.985 1.00 0.00 H new ATOM 0 HG SER A 34 14.386 -1.938 -4.634 1.00 0.00 H new ATOM 529 N ASN A 35 11.209 0.443 -4.212 1.00 0.00 N ATOM 530 CA ASN A 35 10.874 1.212 -2.988 1.00 0.00 C ATOM 531 C ASN A 35 9.458 1.816 -2.984 1.00 0.00 C ATOM 532 O ASN A 35 8.848 1.963 -1.923 1.00 0.00 O ATOM 533 CB ASN A 35 11.955 2.285 -2.755 1.00 0.00 C ATOM 534 CG ASN A 35 11.446 3.587 -2.154 1.00 0.00 C ATOM 535 OD1 ASN A 35 11.490 3.782 -0.939 1.00 0.00 O ATOM 536 ND2 ASN A 35 10.976 4.490 -3.008 1.00 0.00 N ATOM 0 H ASN A 35 11.782 0.951 -4.886 1.00 0.00 H new ATOM 0 HA ASN A 35 10.865 0.506 -2.158 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.720 1.873 -2.097 1.00 0.00 H new ATOM 0 HB3 ASN A 35 12.438 2.506 -3.707 1.00 0.00 H new ATOM 0 HD21 ASN A 35 10.633 5.387 -2.664 1.00 0.00 H new ATOM 0 HD22 ASN A 35 10.958 4.286 -4.007 1.00 0.00 H new ATOM 543 N TRP A 36 8.943 2.140 -4.151 1.00 0.00 N ATOM 544 CA TRP A 36 7.590 2.707 -4.235 1.00 0.00 C ATOM 545 C TRP A 36 6.661 1.718 -4.927 1.00 0.00 C ATOM 546 O TRP A 36 7.066 1.102 -5.890 1.00 0.00 O ATOM 547 CB TRP A 36 7.608 4.027 -5.004 1.00 0.00 C ATOM 548 CG TRP A 36 7.189 5.197 -4.160 1.00 0.00 C ATOM 549 CD1 TRP A 36 5.992 5.360 -3.522 1.00 0.00 C ATOM 550 CD2 TRP A 36 7.968 6.361 -3.853 1.00 0.00 C ATOM 551 NE1 TRP A 36 5.977 6.553 -2.841 1.00 0.00 N ATOM 552 CE2 TRP A 36 7.176 7.188 -3.031 1.00 0.00 C ATOM 553 CE3 TRP A 36 9.254 6.790 -4.198 1.00 0.00 C ATOM 554 CZ2 TRP A 36 7.632 8.412 -2.546 1.00 0.00 C ATOM 555 CZ3 TRP A 36 9.703 8.005 -3.715 1.00 0.00 C ATOM 556 CH2 TRP A 36 8.893 8.805 -2.899 1.00 0.00 C ATOM 0 H TRP A 36 9.420 2.028 -5.046 1.00 0.00 H new ATOM 0 HA TRP A 36 7.228 2.899 -3.225 1.00 0.00 H new ATOM 0 HB2 TRP A 36 8.612 4.204 -5.390 1.00 0.00 H new ATOM 0 HB3 TRP A 36 6.944 3.950 -5.865 1.00 0.00 H new ATOM 0 HD1 TRP A 36 5.176 4.653 -3.549 1.00 0.00 H new ATOM 0 HE1 TRP A 36 5.200 6.908 -2.284 1.00 0.00 H new ATOM 0 HE3 TRP A 36 9.885 6.183 -4.830 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 7.011 9.029 -1.913 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 10.696 8.343 -3.971 1.00 0.00 H new ATOM 0 HH2 TRP A 36 9.272 9.751 -2.542 1.00 0.00 H new ATOM 567 N TYR A 37 5.434 1.531 -4.448 1.00 0.00 N ATOM 568 CA TYR A 37 4.531 0.577 -5.095 1.00 0.00 C ATOM 569 C TYR A 37 3.158 1.185 -5.350 1.00 0.00 C ATOM 570 O TYR A 37 2.731 2.104 -4.650 1.00 0.00 O ATOM 571 CB TYR A 37 4.417 -0.717 -4.278 1.00 0.00 C ATOM 572 CG TYR A 37 3.622 -0.590 -3.003 1.00 0.00 C ATOM 573 CD1 TYR A 37 4.028 0.263 -1.990 1.00 0.00 C ATOM 574 CD2 TYR A 37 2.472 -1.337 -2.812 1.00 0.00 C ATOM 575 CE1 TYR A 37 3.307 0.372 -0.821 1.00 0.00 C ATOM 576 CE2 TYR A 37 1.743 -1.236 -1.643 1.00 0.00 C ATOM 577 CZ TYR A 37 2.168 -0.377 -0.652 1.00 0.00 C ATOM 578 OH TYR A 37 1.459 -0.264 0.515 1.00 0.00 O ATOM 0 H TYR A 37 5.047 2.012 -3.636 1.00 0.00 H new ATOM 0 HA TYR A 37 4.962 0.328 -6.064 1.00 0.00 H new ATOM 0 HB2 TYR A 37 3.958 -1.485 -4.901 1.00 0.00 H new ATOM 0 HB3 TYR A 37 5.420 -1.064 -4.031 1.00 0.00 H new ATOM 0 HD1 TYR A 37 4.924 0.852 -2.119 1.00 0.00 H new ATOM 0 HD2 TYR A 37 2.140 -2.009 -3.589 1.00 0.00 H new ATOM 0 HE1 TYR A 37 3.636 1.043 -0.041 1.00 0.00 H new ATOM 0 HE2 TYR A 37 0.848 -1.825 -1.507 1.00 0.00 H new ATOM 0 HH TYR A 37 1.845 0.450 1.064 1.00 0.00 H new ATOM 588 N ARG A 38 2.476 0.673 -6.373 1.00 0.00 N ATOM 589 CA ARG A 38 1.156 1.172 -6.737 1.00 0.00 C ATOM 590 C ARG A 38 0.051 0.303 -6.146 1.00 0.00 C ATOM 591 O ARG A 38 -0.008 -0.902 -6.389 1.00 0.00 O ATOM 592 CB ARG A 38 1.002 1.245 -8.262 1.00 0.00 C ATOM 593 CG ARG A 38 1.853 2.314 -8.925 1.00 0.00 C ATOM 594 CD ARG A 38 1.400 2.565 -10.355 1.00 0.00 C ATOM 595 NE ARG A 38 1.996 3.774 -10.922 1.00 0.00 N ATOM 596 CZ ARG A 38 1.298 4.745 -11.512 1.00 0.00 C ATOM 597 NH1 ARG A 38 -0.022 4.663 -11.613 1.00 0.00 N ATOM 598 NH2 ARG A 38 1.926 5.805 -12.004 1.00 0.00 N ATOM 0 H ARG A 38 2.817 -0.086 -6.962 1.00 0.00 H new ATOM 0 HA ARG A 38 1.062 2.176 -6.323 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.260 0.276 -8.688 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.045 1.430 -8.501 1.00 0.00 H new ATOM 0 HG2 ARG A 38 1.791 3.240 -8.353 1.00 0.00 H new ATOM 0 HG3 ARG A 38 2.899 2.006 -8.920 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.665 1.708 -10.974 1.00 0.00 H new ATOM 0 HD3 ARG A 38 0.314 2.652 -10.380 1.00 0.00 H new ATOM 0 HE ARG A 38 3.009 3.881 -10.862 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.513 3.852 -11.237 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -0.546 5.411 -12.066 1.00 0.00 H new ATOM 0 HH21 ARG A 38 2.941 5.876 -11.931 1.00 0.00 H new ATOM 0 HH22 ARG A 38 1.394 6.549 -12.456 1.00 0.00 H new ATOM 612 N ALA A 39 -0.871 0.942 -5.435 1.00 0.00 N ATOM 613 CA ALA A 39 -1.999 0.234 -4.849 1.00 0.00 C ATOM 614 C ALA A 39 -3.289 1.043 -4.939 1.00 0.00 C ATOM 615 O ALA A 39 -3.282 2.210 -5.332 1.00 0.00 O ATOM 616 CB ALA A 39 -1.693 -0.120 -3.409 1.00 0.00 C ATOM 0 H ALA A 39 -0.859 1.945 -5.252 1.00 0.00 H new ATOM 0 HA ALA A 39 -2.153 -0.681 -5.421 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -2.542 -0.650 -2.976 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.810 -0.757 -3.371 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.507 0.792 -2.842 1.00 0.00 H new ATOM 622 N GLU A 40 -4.392 0.405 -4.563 1.00 0.00 N ATOM 623 CA GLU A 40 -5.705 1.036 -4.581 1.00 0.00 C ATOM 624 C GLU A 40 -6.356 0.952 -3.204 1.00 0.00 C ATOM 625 O GLU A 40 -6.213 -0.054 -2.508 1.00 0.00 O ATOM 626 CB GLU A 40 -6.636 0.332 -5.570 1.00 0.00 C ATOM 627 CG GLU A 40 -6.750 1.049 -6.904 1.00 0.00 C ATOM 628 CD GLU A 40 -8.037 0.721 -7.635 1.00 0.00 C ATOM 629 OE1 GLU A 40 -8.183 -0.433 -8.092 1.00 0.00 O ATOM 630 OE2 GLU A 40 -8.900 1.616 -7.749 1.00 0.00 O ATOM 0 H GLU A 40 -4.400 -0.562 -4.238 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.558 2.075 -4.875 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.274 -0.682 -5.740 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -7.628 0.246 -5.126 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.694 2.125 -6.740 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.901 0.778 -7.532 1.00 0.00 H new ATOM 637 N LEU A 41 -7.096 1.989 -2.825 1.00 0.00 N ATOM 638 CA LEU A 41 -7.805 2.022 -1.551 1.00 0.00 C ATOM 639 C LEU A 41 -9.163 2.700 -1.748 1.00 0.00 C ATOM 640 O LEU A 41 -9.261 3.738 -2.402 1.00 0.00 O ATOM 641 CB LEU A 41 -6.971 2.741 -0.477 1.00 0.00 C ATOM 642 CG LEU A 41 -7.091 4.270 -0.440 1.00 0.00 C ATOM 643 CD1 LEU A 41 -6.933 4.777 0.980 1.00 0.00 C ATOM 644 CD2 LEU A 41 -6.056 4.908 -1.350 1.00 0.00 C ATOM 0 H LEU A 41 -7.221 2.828 -3.391 1.00 0.00 H new ATOM 0 HA LEU A 41 -7.967 1.002 -1.202 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -7.259 2.351 0.499 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -5.923 2.483 -0.627 1.00 0.00 H new ATOM 0 HG LEU A 41 -8.082 4.548 -0.799 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -7.020 5.863 0.990 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -7.711 4.344 1.609 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.954 4.488 1.363 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -6.156 5.993 -1.311 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.057 4.624 -1.020 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -6.211 4.566 -2.373 1.00 0.00 H new ATOM 656 N ASP A 42 -10.217 2.018 -1.310 1.00 0.00 N ATOM 657 CA ASP A 42 -11.584 2.500 -1.505 1.00 0.00 C ATOM 658 C ASP A 42 -11.853 2.872 -2.966 1.00 0.00 C ATOM 659 O ASP A 42 -12.671 3.747 -3.250 1.00 0.00 O ATOM 660 CB ASP A 42 -11.855 3.703 -0.604 1.00 0.00 C ATOM 661 CG ASP A 42 -11.745 3.356 0.868 1.00 0.00 C ATOM 662 OD1 ASP A 42 -10.651 2.933 1.297 1.00 0.00 O ATOM 663 OD2 ASP A 42 -12.752 3.505 1.590 1.00 0.00 O ATOM 0 H ASP A 42 -10.152 1.128 -0.816 1.00 0.00 H new ATOM 0 HA ASP A 42 -12.259 1.687 -1.237 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -11.148 4.498 -0.841 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -12.853 4.091 -0.810 1.00 0.00 H new ATOM 668 N GLY A 43 -11.172 2.195 -3.888 1.00 0.00 N ATOM 669 CA GLY A 43 -11.366 2.465 -5.306 1.00 0.00 C ATOM 670 C GLY A 43 -10.470 3.570 -5.839 1.00 0.00 C ATOM 671 O GLY A 43 -10.749 4.141 -6.895 1.00 0.00 O ATOM 0 H GLY A 43 -10.490 1.465 -3.680 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -11.179 1.552 -5.871 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -12.407 2.738 -5.477 1.00 0.00 H new ATOM 675 N LYS A 44 -9.422 3.906 -5.095 1.00 0.00 N ATOM 676 CA LYS A 44 -8.499 4.963 -5.503 1.00 0.00 C ATOM 677 C LYS A 44 -7.100 4.382 -5.682 1.00 0.00 C ATOM 678 O LYS A 44 -6.648 3.602 -4.850 1.00 0.00 O ATOM 679 CB LYS A 44 -8.456 6.076 -4.452 1.00 0.00 C ATOM 680 CG LYS A 44 -9.585 7.085 -4.569 1.00 0.00 C ATOM 681 CD LYS A 44 -9.417 8.213 -3.563 1.00 0.00 C ATOM 682 CE LYS A 44 -10.757 8.695 -3.034 1.00 0.00 C ATOM 683 NZ LYS A 44 -11.463 9.562 -4.017 1.00 0.00 N ATOM 0 H LYS A 44 -9.189 3.463 -4.206 1.00 0.00 H new ATOM 0 HA LYS A 44 -8.848 5.383 -6.446 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -8.488 5.625 -3.460 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -7.504 6.601 -4.533 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -9.608 7.495 -5.579 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -10.541 6.587 -4.405 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -8.799 7.872 -2.733 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -8.890 9.044 -4.032 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -11.383 7.835 -2.793 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -10.604 9.248 -2.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -12.373 9.870 -3.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -10.878 10.395 -4.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -11.632 9.027 -4.893 1.00 0.00 H new ATOM 697 N GLU A 45 -6.391 4.792 -6.735 1.00 0.00 N ATOM 698 CA GLU A 45 -5.043 4.289 -6.991 1.00 0.00 C ATOM 699 C GLU A 45 -3.965 5.362 -6.859 1.00 0.00 C ATOM 700 O GLU A 45 -4.115 6.488 -7.334 1.00 0.00 O ATOM 701 CB GLU A 45 -4.980 3.678 -8.392 1.00 0.00 C ATOM 702 CG GLU A 45 -5.338 4.653 -9.506 1.00 0.00 C ATOM 703 CD GLU A 45 -4.174 4.928 -10.438 1.00 0.00 C ATOM 704 OE1 GLU A 45 -3.826 4.030 -11.234 1.00 0.00 O ATOM 705 OE2 GLU A 45 -3.611 6.041 -10.373 1.00 0.00 O ATOM 0 H GLU A 45 -6.727 5.468 -7.421 1.00 0.00 H new ATOM 0 HA GLU A 45 -4.839 3.536 -6.230 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.974 3.296 -8.566 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -5.657 2.825 -8.437 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -6.172 4.251 -10.081 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -5.677 5.592 -9.067 1.00 0.00 H new ATOM 712 N GLY A 46 -2.851 4.956 -6.251 1.00 0.00 N ATOM 713 CA GLY A 46 -1.708 5.837 -6.068 1.00 0.00 C ATOM 714 C GLY A 46 -0.541 5.100 -5.426 1.00 0.00 C ATOM 715 O GLY A 46 -0.735 4.059 -4.797 1.00 0.00 O ATOM 0 H GLY A 46 -2.720 4.016 -5.876 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -1.400 6.242 -7.032 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -1.994 6.683 -5.444 1.00 0.00 H new ATOM 719 N LEU A 47 0.640 5.717 -5.449 1.00 0.00 N ATOM 720 CA LEU A 47 1.822 5.124 -4.817 1.00 0.00 C ATOM 721 C LEU A 47 1.814 5.207 -3.285 1.00 0.00 C ATOM 722 O LEU A 47 1.215 6.103 -2.687 1.00 0.00 O ATOM 723 CB LEU A 47 3.110 5.751 -5.370 1.00 0.00 C ATOM 724 CG LEU A 47 3.543 7.077 -4.759 1.00 0.00 C ATOM 725 CD1 LEU A 47 4.763 7.625 -5.489 1.00 0.00 C ATOM 726 CD2 LEU A 47 2.413 8.068 -4.813 1.00 0.00 C ATOM 0 H LEU A 47 0.805 6.620 -5.894 1.00 0.00 H new ATOM 0 HA LEU A 47 1.789 4.064 -5.070 1.00 0.00 H new ATOM 0 HB2 LEU A 47 3.921 5.035 -5.238 1.00 0.00 H new ATOM 0 HB3 LEU A 47 2.984 5.896 -6.443 1.00 0.00 H new ATOM 0 HG LEU A 47 3.811 6.909 -3.716 1.00 0.00 H new ATOM 0 HD11 LEU A 47 5.060 8.573 -5.040 1.00 0.00 H new ATOM 0 HD12 LEU A 47 5.585 6.913 -5.410 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.518 7.782 -6.540 1.00 0.00 H new ATOM 0 HD21 LEU A 47 2.735 9.012 -4.373 1.00 0.00 H new ATOM 0 HD22 LEU A 47 2.122 8.232 -5.851 1.00 0.00 H new ATOM 0 HD23 LEU A 47 1.561 7.680 -4.254 1.00 0.00 H new ATOM 738 N ILE A 48 2.521 4.245 -2.687 1.00 0.00 N ATOM 739 CA ILE A 48 2.666 4.125 -1.230 1.00 0.00 C ATOM 740 C ILE A 48 4.073 3.634 -0.876 1.00 0.00 C ATOM 741 O ILE A 48 4.674 2.898 -1.657 1.00 0.00 O ATOM 742 CB ILE A 48 1.627 3.124 -0.662 1.00 0.00 C ATOM 743 CG1 ILE A 48 0.219 3.490 -1.127 1.00 0.00 C ATOM 744 CG2 ILE A 48 1.686 3.062 0.855 1.00 0.00 C ATOM 745 CD1 ILE A 48 -0.307 4.775 -0.527 1.00 0.00 C ATOM 0 H ILE A 48 3.015 3.518 -3.205 1.00 0.00 H new ATOM 0 HA ILE A 48 2.499 5.109 -0.791 1.00 0.00 H new ATOM 0 HB ILE A 48 1.876 2.135 -1.046 1.00 0.00 H new ATOM 0 HG12 ILE A 48 0.217 3.580 -2.213 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -0.460 2.676 -0.873 1.00 0.00 H new ATOM 0 HG21 ILE A 48 0.945 2.351 1.219 1.00 0.00 H new ATOM 0 HG22 ILE A 48 2.680 2.742 1.168 1.00 0.00 H new ATOM 0 HG23 ILE A 48 1.476 4.049 1.268 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -1.311 4.968 -0.904 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -0.339 4.683 0.559 1.00 0.00 H new ATOM 0 HD13 ILE A 48 0.349 5.601 -0.802 1.00 0.00 H new ATOM 757 N PRO A 49 4.643 4.027 0.289 1.00 0.00 N ATOM 758 CA PRO A 49 5.986 3.579 0.662 1.00 0.00 C ATOM 759 C PRO A 49 5.985 2.097 1.054 1.00 0.00 C ATOM 760 O PRO A 49 5.294 1.680 1.982 1.00 0.00 O ATOM 761 CB PRO A 49 6.369 4.493 1.823 1.00 0.00 C ATOM 762 CG PRO A 49 5.066 4.907 2.421 1.00 0.00 C ATOM 763 CD PRO A 49 4.056 4.922 1.306 1.00 0.00 C ATOM 0 HA PRO A 49 6.703 3.646 -0.156 1.00 0.00 H new ATOM 0 HB2 PRO A 49 6.991 3.971 2.550 1.00 0.00 H new ATOM 0 HB3 PRO A 49 6.939 5.356 1.477 1.00 0.00 H new ATOM 0 HG2 PRO A 49 4.764 4.213 3.206 1.00 0.00 H new ATOM 0 HG3 PRO A 49 5.148 5.892 2.880 1.00 0.00 H new ATOM 0 HD2 PRO A 49 3.083 4.563 1.642 1.00 0.00 H new ATOM 0 HD3 PRO A 49 3.906 5.928 0.915 1.00 0.00 H new ATOM 771 N SER A 50 6.741 1.316 0.298 1.00 0.00 N ATOM 772 CA SER A 50 6.827 -0.135 0.484 1.00 0.00 C ATOM 773 C SER A 50 7.190 -0.616 1.900 1.00 0.00 C ATOM 774 O SER A 50 6.647 -1.606 2.389 1.00 0.00 O ATOM 775 CB SER A 50 7.829 -0.731 -0.503 1.00 0.00 C ATOM 776 OG SER A 50 7.759 -2.145 -0.504 1.00 0.00 O ATOM 0 H SER A 50 7.317 1.667 -0.467 1.00 0.00 H new ATOM 0 HA SER A 50 5.811 -0.486 0.305 1.00 0.00 H new ATOM 0 HB2 SER A 50 7.627 -0.352 -1.505 1.00 0.00 H new ATOM 0 HB3 SER A 50 8.838 -0.413 -0.239 1.00 0.00 H new ATOM 0 HG SER A 50 8.408 -2.504 -1.144 1.00 0.00 H new ATOM 782 N ASN A 51 8.034 0.154 2.578 1.00 0.00 N ATOM 783 CA ASN A 51 8.422 -0.150 3.965 1.00 0.00 C ATOM 784 C ASN A 51 7.314 0.245 4.958 1.00 0.00 C ATOM 785 O ASN A 51 7.400 -0.059 6.149 1.00 0.00 O ATOM 786 CB ASN A 51 9.740 0.559 4.304 1.00 0.00 C ATOM 787 CG ASN A 51 9.605 2.070 4.401 1.00 0.00 C ATOM 788 OD1 ASN A 51 9.112 2.699 3.340 1.00 0.00 O flip ATOM 789 ND2 ASN A 51 9.956 2.669 5.417 1.00 0.00 N flip ATOM 0 H ASN A 51 8.467 0.995 2.196 1.00 0.00 H new ATOM 0 HA ASN A 51 8.567 -1.227 4.054 1.00 0.00 H new ATOM 0 HB2 ASN A 51 10.118 0.174 5.251 1.00 0.00 H new ATOM 0 HB3 ASN A 51 10.481 0.316 3.543 1.00 0.00 H new ATOM 0 HD21 ASN A 51 10.330 2.150 6.211 1.00 0.00 H new ATOM 0 HD22 ASN A 51 9.873 3.684 5.465 1.00 0.00 H new ATOM 796 N TYR A 52 6.260 0.879 4.452 1.00 0.00 N ATOM 797 CA TYR A 52 5.135 1.290 5.301 1.00 0.00 C ATOM 798 C TYR A 52 3.972 0.295 5.235 1.00 0.00 C ATOM 799 O TYR A 52 2.938 0.493 5.883 1.00 0.00 O ATOM 800 CB TYR A 52 4.639 2.662 4.860 1.00 0.00 C ATOM 801 CG TYR A 52 5.317 3.826 5.552 1.00 0.00 C ATOM 802 CD1 TYR A 52 6.682 3.811 5.810 1.00 0.00 C ATOM 803 CD2 TYR A 52 4.589 4.943 5.947 1.00 0.00 C ATOM 804 CE1 TYR A 52 7.302 4.874 6.441 1.00 0.00 C ATOM 805 CE2 TYR A 52 5.200 6.010 6.577 1.00 0.00 C ATOM 806 CZ TYR A 52 6.556 5.971 6.823 1.00 0.00 C ATOM 807 OH TYR A 52 7.167 7.034 7.453 1.00 0.00 O ATOM 0 H TYR A 52 6.157 1.120 3.466 1.00 0.00 H new ATOM 0 HA TYR A 52 5.494 1.323 6.329 1.00 0.00 H new ATOM 0 HB2 TYR A 52 4.786 2.759 3.784 1.00 0.00 H new ATOM 0 HB3 TYR A 52 3.566 2.722 5.042 1.00 0.00 H new ATOM 0 HD1 TYR A 52 7.269 2.955 5.513 1.00 0.00 H new ATOM 0 HD2 TYR A 52 3.526 4.977 5.758 1.00 0.00 H new ATOM 0 HE1 TYR A 52 8.364 4.846 6.634 1.00 0.00 H new ATOM 0 HE2 TYR A 52 4.619 6.870 6.875 1.00 0.00 H new ATOM 0 HH TYR A 52 6.500 7.723 7.653 1.00 0.00 H new ATOM 817 N ILE A 53 4.132 -0.765 4.449 1.00 0.00 N ATOM 818 CA ILE A 53 3.084 -1.764 4.290 1.00 0.00 C ATOM 819 C ILE A 53 3.639 -3.180 4.506 1.00 0.00 C ATOM 820 O ILE A 53 4.851 -3.358 4.632 1.00 0.00 O ATOM 821 CB ILE A 53 2.435 -1.597 2.884 1.00 0.00 C ATOM 822 CG1 ILE A 53 0.921 -1.376 3.015 1.00 0.00 C ATOM 823 CG2 ILE A 53 2.764 -2.748 1.931 1.00 0.00 C ATOM 824 CD1 ILE A 53 0.124 -2.633 3.180 1.00 0.00 C ATOM 0 H ILE A 53 4.979 -0.953 3.912 1.00 0.00 H new ATOM 0 HA ILE A 53 2.314 -1.615 5.047 1.00 0.00 H new ATOM 0 HB ILE A 53 2.875 -0.709 2.431 1.00 0.00 H new ATOM 0 HG12 ILE A 53 0.734 -0.727 3.870 1.00 0.00 H new ATOM 0 HG13 ILE A 53 0.565 -0.848 2.130 1.00 0.00 H new ATOM 0 HG21 ILE A 53 2.283 -2.573 0.969 1.00 0.00 H new ATOM 0 HG22 ILE A 53 3.843 -2.808 1.791 1.00 0.00 H new ATOM 0 HG23 ILE A 53 2.401 -3.685 2.353 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -0.934 -2.385 3.265 1.00 0.00 H new ATOM 0 HD12 ILE A 53 0.277 -3.277 2.314 1.00 0.00 H new ATOM 0 HD13 ILE A 53 0.448 -3.154 4.081 1.00 0.00 H new ATOM 836 N GLU A 54 2.759 -4.185 4.554 1.00 0.00 N ATOM 837 CA GLU A 54 3.195 -5.570 4.756 1.00 0.00 C ATOM 838 C GLU A 54 2.246 -6.552 4.070 1.00 0.00 C ATOM 839 O GLU A 54 1.027 -6.380 4.096 1.00 0.00 O ATOM 840 CB GLU A 54 3.317 -5.892 6.256 1.00 0.00 C ATOM 841 CG GLU A 54 2.007 -6.252 6.944 1.00 0.00 C ATOM 842 CD GLU A 54 2.203 -7.230 8.092 1.00 0.00 C ATOM 843 OE1 GLU A 54 2.936 -8.224 7.906 1.00 0.00 O ATOM 844 OE2 GLU A 54 1.627 -6.998 9.177 1.00 0.00 O ATOM 0 H GLU A 54 1.750 -4.068 4.457 1.00 0.00 H new ATOM 0 HA GLU A 54 4.179 -5.679 4.301 1.00 0.00 H new ATOM 0 HB2 GLU A 54 4.015 -6.720 6.379 1.00 0.00 H new ATOM 0 HB3 GLU A 54 3.752 -5.031 6.763 1.00 0.00 H new ATOM 0 HG2 GLU A 54 1.536 -5.344 7.321 1.00 0.00 H new ATOM 0 HG3 GLU A 54 1.324 -6.686 6.214 1.00 0.00 H new