USER MOD reduce.3.24.130724 H: found=0, std=0, add=613, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 613 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 17 SER OG : rot -89:sc= 1.29 USER MOD Set 1.2: A 40 TYR OH : rot -160:sc= 0.743 USER MOD Single : A 3 THR OG1 : rot 38:sc= 0.24 USER MOD Single : A 6 THR OG1 : rot -65:sc= 1.15 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0182 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.0155 USER MOD Single : A 24 THR OG1 : rot -44:sc= 0.77 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0.0679 USER MOD Single : A 46 MET CE :methyl -108:sc= -0.148 (180deg=-2.09!) USER MOD Single : A 48 THR OG1 : rot 78:sc= 1.24 USER MOD Single : A 54 SER OG : rot 81:sc= 1.21 USER MOD Single : A 56 TYR OH : rot -114:sc= 0.0633 USER MOD Single : A 59 SER OG : rot 180:sc=-0.00106 USER MOD Single : A 70 THR OG1 : rot -142:sc= -2.68! USER MOD Single : A 79 ASN : amide:sc= 0.623 K(o=0.62,f=-13!) USER MOD ----------------------------------------------------------------- ATOM 30 N THR A 3 -14.558 9.025 -1.206 1.00 1.35 N ATOM 31 CA THR A 3 -13.675 8.862 -0.083 1.00 1.15 C ATOM 32 C THR A 3 -12.593 7.904 -0.528 1.00 1.02 C ATOM 33 O THR A 3 -12.848 6.711 -0.713 1.00 1.25 O ATOM 34 CB THR A 3 -14.449 8.249 1.080 1.00 1.52 C ATOM 35 OG1 THR A 3 -15.638 9.022 1.318 1.00 2.18 O ATOM 36 CG2 THR A 3 -13.604 8.214 2.346 1.00 1.91 C ATOM 0 HA THR A 3 -13.256 9.815 0.240 1.00 1.15 H new ATOM 0 HB THR A 3 -14.712 7.224 0.818 1.00 1.52 H new ATOM 0 HG1 THR A 3 -16.016 9.312 0.462 1.00 2.18 H new ATOM 0 HG21 THR A 3 -14.182 7.772 3.157 1.00 1.91 H new ATOM 0 HG22 THR A 3 -12.710 7.616 2.170 1.00 1.91 H new ATOM 0 HG23 THR A 3 -13.314 9.229 2.618 1.00 1.91 H new ATOM 44 N LEU A 4 -11.415 8.422 -0.762 1.00 0.80 N ATOM 45 CA LEU A 4 -10.362 7.622 -1.323 1.00 0.74 C ATOM 46 C LEU A 4 -9.082 7.719 -0.515 1.00 0.68 C ATOM 47 O LEU A 4 -8.934 8.584 0.364 1.00 0.89 O ATOM 48 CB LEU A 4 -10.095 8.043 -2.777 1.00 0.74 C ATOM 49 CG LEU A 4 -11.270 7.909 -3.760 1.00 0.89 C ATOM 50 CD1 LEU A 4 -10.883 8.462 -5.112 1.00 1.00 C ATOM 51 CD2 LEU A 4 -11.706 6.451 -3.899 1.00 1.10 C ATOM 0 H LEU A 4 -11.163 9.392 -0.573 1.00 0.80 H new ATOM 0 HA LEU A 4 -10.692 6.584 -1.297 1.00 0.74 H new ATOM 0 HB2 LEU A 4 -9.769 9.083 -2.776 1.00 0.74 H new ATOM 0 HB3 LEU A 4 -9.264 7.449 -3.157 1.00 0.74 H new ATOM 0 HG LEU A 4 -12.109 8.481 -3.364 1.00 0.89 H new ATOM 0 HD11 LEU A 4 -11.723 8.362 -5.800 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -10.619 9.515 -5.012 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -10.028 7.909 -5.500 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -12.538 6.385 -4.600 1.00 1.10 H new ATOM 0 HD22 LEU A 4 -10.872 5.855 -4.270 1.00 1.10 H new ATOM 0 HD23 LEU A 4 -12.020 6.071 -2.927 1.00 1.10 H new ATOM 63 N LEU A 5 -8.182 6.833 -0.833 1.00 0.59 N ATOM 64 CA LEU A 5 -6.881 6.756 -0.257 1.00 0.61 C ATOM 65 C LEU A 5 -6.013 7.695 -1.056 1.00 0.53 C ATOM 66 O LEU A 5 -5.975 7.598 -2.292 1.00 0.53 O ATOM 67 CB LEU A 5 -6.363 5.313 -0.414 1.00 0.76 C ATOM 68 CG LEU A 5 -4.988 4.993 0.163 1.00 0.75 C ATOM 69 CD1 LEU A 5 -5.017 5.065 1.664 1.00 1.16 C ATOM 70 CD2 LEU A 5 -4.521 3.626 -0.298 1.00 1.48 C ATOM 0 H LEU A 5 -8.349 6.113 -1.535 1.00 0.59 H new ATOM 0 HA LEU A 5 -6.880 7.021 0.800 1.00 0.61 H new ATOM 0 HB2 LEU A 5 -7.087 4.643 0.050 1.00 0.76 H new ATOM 0 HB3 LEU A 5 -6.345 5.076 -1.478 1.00 0.76 H new ATOM 0 HG LEU A 5 -4.280 5.737 -0.202 1.00 0.75 H new ATOM 0 HD11 LEU A 5 -4.028 4.834 2.059 1.00 1.16 H new ATOM 0 HD12 LEU A 5 -5.306 6.069 1.975 1.00 1.16 H new ATOM 0 HD13 LEU A 5 -5.739 4.344 2.049 1.00 1.16 H new ATOM 0 HD21 LEU A 5 -3.538 3.416 0.124 1.00 1.48 H new ATOM 0 HD22 LEU A 5 -5.229 2.868 0.036 1.00 1.48 H new ATOM 0 HD23 LEU A 5 -4.459 3.610 -1.386 1.00 1.48 H new ATOM 82 N THR A 6 -5.357 8.602 -0.401 1.00 0.60 N ATOM 83 CA THR A 6 -4.551 9.546 -1.113 1.00 0.62 C ATOM 84 C THR A 6 -3.120 9.052 -1.249 1.00 0.56 C ATOM 85 O THR A 6 -2.754 7.999 -0.676 1.00 0.55 O ATOM 86 CB THR A 6 -4.584 10.947 -0.460 1.00 0.80 C ATOM 87 OG1 THR A 6 -4.194 10.867 0.930 1.00 0.88 O ATOM 88 CG2 THR A 6 -5.970 11.568 -0.577 1.00 0.93 C ATOM 0 H THR A 6 -5.362 8.709 0.613 1.00 0.60 H new ATOM 0 HA THR A 6 -4.980 9.640 -2.111 1.00 0.62 H new ATOM 0 HB THR A 6 -3.874 11.582 -0.990 1.00 0.80 H new ATOM 0 HG1 THR A 6 -4.856 10.341 1.426 1.00 0.88 H new ATOM 0 HG21 THR A 6 -5.968 12.553 -0.110 1.00 0.93 H new ATOM 0 HG22 THR A 6 -6.237 11.665 -1.629 1.00 0.93 H new ATOM 0 HG23 THR A 6 -6.698 10.930 -0.075 1.00 0.93 H new ATOM 96 N THR A 7 -2.296 9.816 -1.948 1.00 0.59 N ATOM 97 CA THR A 7 -0.907 9.486 -2.099 1.00 0.58 C ATOM 98 C THR A 7 -0.225 9.645 -0.762 1.00 0.47 C ATOM 99 O THR A 7 0.638 8.865 -0.396 1.00 0.45 O ATOM 100 CB THR A 7 -0.250 10.391 -3.163 1.00 0.70 C ATOM 101 OG1 THR A 7 -0.629 11.762 -2.926 1.00 1.31 O ATOM 102 CG2 THR A 7 -0.688 9.978 -4.558 1.00 1.10 C ATOM 0 H THR A 7 -2.579 10.675 -2.420 1.00 0.59 H new ATOM 0 HA THR A 7 -0.806 8.455 -2.437 1.00 0.58 H new ATOM 0 HB THR A 7 0.833 10.288 -3.091 1.00 0.70 H new ATOM 0 HG1 THR A 7 -0.211 12.338 -3.600 1.00 1.31 H new ATOM 0 HG21 THR A 7 -0.215 10.627 -5.295 1.00 1.10 H new ATOM 0 HG22 THR A 7 -0.392 8.945 -4.741 1.00 1.10 H new ATOM 0 HG23 THR A 7 -1.771 10.065 -4.640 1.00 1.10 H new ATOM 110 N ASP A 8 -0.700 10.633 -0.017 1.00 0.52 N ATOM 111 CA ASP A 8 -0.209 10.957 1.306 1.00 0.54 C ATOM 112 C ASP A 8 -0.365 9.777 2.231 1.00 0.48 C ATOM 113 O ASP A 8 0.591 9.344 2.843 1.00 0.52 O ATOM 114 CB ASP A 8 -0.966 12.158 1.888 1.00 0.71 C ATOM 115 CG ASP A 8 -0.865 13.386 1.028 1.00 1.19 C ATOM 116 OD1 ASP A 8 0.083 14.179 1.213 1.00 1.67 O ATOM 117 OD2 ASP A 8 -1.754 13.617 0.173 1.00 1.79 O ATOM 0 H ASP A 8 -1.456 11.244 -0.327 1.00 0.52 H new ATOM 0 HA ASP A 8 0.848 11.210 1.217 1.00 0.54 H new ATOM 0 HB2 ASP A 8 -2.016 11.893 2.013 1.00 0.71 H new ATOM 0 HB3 ASP A 8 -0.574 12.382 2.880 1.00 0.71 H new ATOM 122 N ASP A 9 -1.573 9.221 2.277 1.00 0.50 N ATOM 123 CA ASP A 9 -1.890 8.091 3.180 1.00 0.59 C ATOM 124 C ASP A 9 -1.026 6.899 2.876 1.00 0.52 C ATOM 125 O ASP A 9 -0.456 6.279 3.778 1.00 0.60 O ATOM 126 CB ASP A 9 -3.336 7.624 3.049 1.00 0.80 C ATOM 127 CG ASP A 9 -4.364 8.666 3.300 1.00 1.24 C ATOM 128 OD1 ASP A 9 -4.402 9.226 4.410 1.00 1.68 O ATOM 129 OD2 ASP A 9 -5.169 8.935 2.383 1.00 2.00 O ATOM 0 H ASP A 9 -2.358 9.528 1.702 1.00 0.50 H new ATOM 0 HA ASP A 9 -1.711 8.468 4.187 1.00 0.59 H new ATOM 0 HB2 ASP A 9 -3.483 7.227 2.045 1.00 0.80 H new ATOM 0 HB3 ASP A 9 -3.499 6.801 3.745 1.00 0.80 H new ATOM 134 N LEU A 10 -0.931 6.582 1.601 1.00 0.46 N ATOM 135 CA LEU A 10 -0.173 5.437 1.150 1.00 0.48 C ATOM 136 C LEU A 10 1.314 5.637 1.426 1.00 0.45 C ATOM 137 O LEU A 10 1.994 4.731 1.892 1.00 0.51 O ATOM 138 CB LEU A 10 -0.436 5.184 -0.341 1.00 0.52 C ATOM 139 CG LEU A 10 0.250 3.962 -0.952 1.00 0.65 C ATOM 140 CD1 LEU A 10 -0.163 2.698 -0.222 1.00 1.07 C ATOM 141 CD2 LEU A 10 -0.089 3.853 -2.428 1.00 1.19 C ATOM 0 H LEU A 10 -1.377 7.111 0.851 1.00 0.46 H new ATOM 0 HA LEU A 10 -0.497 4.557 1.705 1.00 0.48 H new ATOM 0 HB2 LEU A 10 -1.511 5.081 -0.486 1.00 0.52 H new ATOM 0 HB3 LEU A 10 -0.122 6.067 -0.898 1.00 0.52 H new ATOM 0 HG LEU A 10 1.328 4.083 -0.848 1.00 0.65 H new ATOM 0 HD11 LEU A 10 0.335 1.839 -0.671 1.00 1.07 H new ATOM 0 HD12 LEU A 10 0.121 2.775 0.827 1.00 1.07 H new ATOM 0 HD13 LEU A 10 -1.243 2.571 -0.297 1.00 1.07 H new ATOM 0 HD21 LEU A 10 0.406 2.979 -2.851 1.00 1.19 H new ATOM 0 HD22 LEU A 10 -1.168 3.753 -2.547 1.00 1.19 H new ATOM 0 HD23 LEU A 10 0.251 4.749 -2.947 1.00 1.19 H new ATOM 153 N ARG A 11 1.790 6.841 1.183 1.00 0.42 N ATOM 154 CA ARG A 11 3.176 7.192 1.415 1.00 0.47 C ATOM 155 C ARG A 11 3.490 7.077 2.901 1.00 0.47 C ATOM 156 O ARG A 11 4.510 6.531 3.268 1.00 0.53 O ATOM 157 CB ARG A 11 3.429 8.602 0.903 1.00 0.56 C ATOM 158 CG ARG A 11 4.871 9.067 0.899 1.00 0.83 C ATOM 159 CD ARG A 11 4.938 10.481 0.352 1.00 0.87 C ATOM 160 NE ARG A 11 4.115 11.386 1.163 1.00 0.97 N ATOM 161 CZ ARG A 11 3.202 12.256 0.701 1.00 1.40 C ATOM 162 NH1 ARG A 11 2.927 12.328 -0.604 1.00 1.87 N ATOM 163 NH2 ARG A 11 2.527 13.011 1.560 1.00 1.87 N ATOM 0 H ARG A 11 1.224 7.607 0.817 1.00 0.42 H new ATOM 0 HA ARG A 11 3.832 6.508 0.877 1.00 0.47 H new ATOM 0 HB2 ARG A 11 3.045 8.670 -0.115 1.00 0.56 H new ATOM 0 HB3 ARG A 11 2.848 9.296 1.510 1.00 0.56 H new ATOM 0 HG2 ARG A 11 5.279 9.036 1.909 1.00 0.83 H new ATOM 0 HG3 ARG A 11 5.479 8.399 0.289 1.00 0.83 H new ATOM 0 HD2 ARG A 11 5.972 10.827 0.347 1.00 0.87 H new ATOM 0 HD3 ARG A 11 4.592 10.494 -0.682 1.00 0.87 H new ATOM 0 HE ARG A 11 4.249 11.351 2.174 1.00 0.97 H new ATOM 0 HH11 ARG A 11 3.412 11.718 -1.262 1.00 1.87 H new ATOM 0 HH12 ARG A 11 2.232 12.993 -0.943 1.00 1.87 H new ATOM 0 HH21 ARG A 11 2.704 12.927 2.561 1.00 1.87 H new ATOM 0 HH22 ARG A 11 1.832 13.675 1.219 1.00 1.87 H new ATOM 177 N ARG A 12 2.568 7.555 3.743 1.00 0.46 N ATOM 178 CA ARG A 12 2.705 7.457 5.206 1.00 0.52 C ATOM 179 C ARG A 12 2.830 6.006 5.641 1.00 0.55 C ATOM 180 O ARG A 12 3.673 5.673 6.470 1.00 0.65 O ATOM 181 CB ARG A 12 1.516 8.098 5.925 1.00 0.53 C ATOM 182 CG ARG A 12 1.418 9.602 5.764 1.00 1.03 C ATOM 183 CD ARG A 12 0.158 10.149 6.410 1.00 1.16 C ATOM 184 NE ARG A 12 0.092 9.838 7.844 1.00 1.72 N ATOM 185 CZ ARG A 12 -1.031 9.801 8.573 1.00 2.32 C ATOM 186 NH1 ARG A 12 -2.192 10.172 8.035 1.00 2.40 N ATOM 187 NH2 ARG A 12 -0.983 9.418 9.839 1.00 3.33 N ATOM 0 H ARG A 12 1.712 8.017 3.437 1.00 0.46 H new ATOM 0 HA ARG A 12 3.612 7.997 5.479 1.00 0.52 H new ATOM 0 HB2 ARG A 12 0.597 7.645 5.554 1.00 0.53 H new ATOM 0 HB3 ARG A 12 1.581 7.863 6.987 1.00 0.53 H new ATOM 0 HG2 ARG A 12 2.292 10.075 6.211 1.00 1.03 H new ATOM 0 HG3 ARG A 12 1.425 9.857 4.704 1.00 1.03 H new ATOM 0 HD2 ARG A 12 0.120 11.230 6.272 1.00 1.16 H new ATOM 0 HD3 ARG A 12 -0.716 9.733 5.909 1.00 1.16 H new ATOM 0 HE ARG A 12 0.970 9.634 8.322 1.00 1.72 H new ATOM 0 HH11 ARG A 12 -2.228 10.485 7.065 1.00 2.40 H new ATOM 0 HH12 ARG A 12 -3.045 10.143 8.593 1.00 2.40 H new ATOM 0 HH21 ARG A 12 -0.092 9.152 10.258 1.00 3.33 H new ATOM 0 HH22 ARG A 12 -1.837 9.389 10.396 1.00 3.33 H new ATOM 201 N ALA A 13 1.990 5.148 5.063 1.00 0.52 N ATOM 202 CA ALA A 13 2.017 3.720 5.354 1.00 0.58 C ATOM 203 C ALA A 13 3.401 3.145 5.060 1.00 0.59 C ATOM 204 O ALA A 13 3.989 2.456 5.899 1.00 0.67 O ATOM 205 CB ALA A 13 0.934 2.987 4.566 1.00 0.62 C ATOM 0 H ALA A 13 1.278 5.423 4.386 1.00 0.52 H new ATOM 0 HA ALA A 13 1.809 3.576 6.414 1.00 0.58 H new ATOM 0 HB1 ALA A 13 0.972 1.923 4.798 1.00 0.62 H new ATOM 0 HB2 ALA A 13 -0.045 3.383 4.838 1.00 0.62 H new ATOM 0 HB3 ALA A 13 1.100 3.131 3.498 1.00 0.62 H new ATOM 211 N LEU A 14 3.919 3.442 3.881 1.00 0.56 N ATOM 212 CA LEU A 14 5.251 3.045 3.505 1.00 0.63 C ATOM 213 C LEU A 14 6.339 3.690 4.386 1.00 0.73 C ATOM 214 O LEU A 14 7.172 2.993 4.920 1.00 0.95 O ATOM 215 CB LEU A 14 5.506 3.285 2.015 1.00 0.64 C ATOM 216 CG LEU A 14 4.955 2.226 1.034 1.00 0.72 C ATOM 217 CD1 LEU A 14 3.438 2.131 1.019 1.00 1.05 C ATOM 218 CD2 LEU A 14 5.507 2.440 -0.359 1.00 1.24 C ATOM 0 H LEU A 14 3.422 3.966 3.161 1.00 0.56 H new ATOM 0 HA LEU A 14 5.317 1.972 3.683 1.00 0.63 H new ATOM 0 HB2 LEU A 14 5.077 4.251 1.748 1.00 0.64 H new ATOM 0 HB3 LEU A 14 6.583 3.361 1.863 1.00 0.64 H new ATOM 0 HG LEU A 14 5.304 1.263 1.406 1.00 0.72 H new ATOM 0 HD11 LEU A 14 3.128 1.367 0.306 1.00 1.05 H new ATOM 0 HD12 LEU A 14 3.080 1.866 2.014 1.00 1.05 H new ATOM 0 HD13 LEU A 14 3.016 3.092 0.726 1.00 1.05 H new ATOM 0 HD21 LEU A 14 5.104 1.682 -1.030 1.00 1.24 H new ATOM 0 HD22 LEU A 14 5.221 3.430 -0.716 1.00 1.24 H new ATOM 0 HD23 LEU A 14 6.594 2.363 -0.335 1.00 1.24 H new ATOM 230 N VAL A 15 6.294 5.001 4.582 1.00 0.69 N ATOM 231 CA VAL A 15 7.289 5.700 5.427 1.00 0.80 C ATOM 232 C VAL A 15 7.373 5.062 6.823 1.00 0.85 C ATOM 233 O VAL A 15 8.460 4.702 7.290 1.00 1.00 O ATOM 234 CB VAL A 15 6.982 7.232 5.554 1.00 0.85 C ATOM 235 CG1 VAL A 15 7.898 7.897 6.582 1.00 0.98 C ATOM 236 CG2 VAL A 15 7.173 7.917 4.214 1.00 0.93 C ATOM 0 H VAL A 15 5.586 5.612 4.174 1.00 0.69 H new ATOM 0 HA VAL A 15 8.253 5.593 4.931 1.00 0.80 H new ATOM 0 HB VAL A 15 5.948 7.334 5.882 1.00 0.85 H new ATOM 0 HG11 VAL A 15 7.661 8.959 6.647 1.00 0.98 H new ATOM 0 HG12 VAL A 15 7.750 7.431 7.556 1.00 0.98 H new ATOM 0 HG13 VAL A 15 8.937 7.775 6.276 1.00 0.98 H new ATOM 0 HG21 VAL A 15 6.957 8.981 4.315 1.00 0.93 H new ATOM 0 HG22 VAL A 15 8.203 7.786 3.882 1.00 0.93 H new ATOM 0 HG23 VAL A 15 6.497 7.477 3.481 1.00 0.93 H new ATOM 246 N GLU A 16 6.232 4.874 7.449 1.00 0.83 N ATOM 247 CA GLU A 16 6.166 4.312 8.788 1.00 0.98 C ATOM 248 C GLU A 16 6.497 2.800 8.828 1.00 1.01 C ATOM 249 O GLU A 16 6.737 2.242 9.898 1.00 1.21 O ATOM 250 CB GLU A 16 4.811 4.619 9.427 1.00 1.12 C ATOM 251 CG GLU A 16 4.572 6.113 9.627 1.00 1.25 C ATOM 252 CD GLU A 16 3.195 6.428 10.145 1.00 1.62 C ATOM 253 OE1 GLU A 16 2.994 6.429 11.361 1.00 1.93 O ATOM 254 OE2 GLU A 16 2.277 6.701 9.341 1.00 2.18 O ATOM 0 H GLU A 16 5.323 5.105 7.048 1.00 0.83 H new ATOM 0 HA GLU A 16 6.943 4.795 9.380 1.00 0.98 H new ATOM 0 HB2 GLU A 16 4.019 4.210 8.800 1.00 1.12 H new ATOM 0 HB3 GLU A 16 4.747 4.114 10.391 1.00 1.12 H new ATOM 0 HG2 GLU A 16 5.314 6.503 10.324 1.00 1.25 H new ATOM 0 HG3 GLU A 16 4.723 6.629 8.679 1.00 1.25 H new ATOM 261 N SER A 17 6.504 2.136 7.680 1.00 0.92 N ATOM 262 CA SER A 17 6.912 0.735 7.635 1.00 1.03 C ATOM 263 C SER A 17 8.378 0.618 7.188 1.00 1.14 C ATOM 264 O SER A 17 9.021 -0.430 7.338 1.00 1.40 O ATOM 265 CB SER A 17 5.974 -0.092 6.737 1.00 0.97 C ATOM 266 OG SER A 17 5.845 0.485 5.450 1.00 1.65 O ATOM 0 H SER A 17 6.237 2.535 6.780 1.00 0.92 H new ATOM 0 HA SER A 17 6.834 0.322 8.641 1.00 1.03 H new ATOM 0 HB2 SER A 17 6.359 -1.108 6.645 1.00 0.97 H new ATOM 0 HB3 SER A 17 4.992 -0.165 7.204 1.00 0.97 H new ATOM 0 HG SER A 17 5.105 1.128 5.452 1.00 1.65 H new ATOM 272 N ALA A 18 8.896 1.697 6.632 1.00 1.07 N ATOM 273 CA ALA A 18 10.283 1.771 6.222 1.00 1.24 C ATOM 274 C ALA A 18 11.137 2.205 7.391 1.00 1.33 C ATOM 275 O ALA A 18 12.335 1.908 7.453 1.00 1.59 O ATOM 276 CB ALA A 18 10.440 2.744 5.072 1.00 1.29 C ATOM 0 H ALA A 18 8.364 2.549 6.452 1.00 1.07 H new ATOM 0 HA ALA A 18 10.607 0.785 5.888 1.00 1.24 H new ATOM 0 HB1 ALA A 18 11.488 2.789 4.774 1.00 1.29 H new ATOM 0 HB2 ALA A 18 9.837 2.410 4.228 1.00 1.29 H new ATOM 0 HB3 ALA A 18 10.109 3.734 5.385 1.00 1.29 H new ATOM 282 N GLY A 19 10.527 2.934 8.291 1.00 1.34 N ATOM 283 CA GLY A 19 11.192 3.351 9.478 1.00 1.54 C ATOM 284 C GLY A 19 11.381 4.837 9.524 1.00 1.61 C ATOM 285 O GLY A 19 10.410 5.599 9.618 1.00 2.24 O ATOM 0 H GLY A 19 9.560 3.249 8.213 1.00 1.34 H new ATOM 0 HA2 GLY A 19 10.617 3.032 10.347 1.00 1.54 H new ATOM 0 HA3 GLY A 19 12.163 2.860 9.541 1.00 1.54 H new ATOM 289 N GLU A 20 12.605 5.256 9.409 1.00 1.53 N ATOM 290 CA GLU A 20 12.954 6.650 9.518 1.00 1.66 C ATOM 291 C GLU A 20 12.910 7.336 8.159 1.00 1.69 C ATOM 292 O GLU A 20 13.789 7.129 7.320 1.00 2.04 O ATOM 293 CB GLU A 20 14.328 6.777 10.163 1.00 2.11 C ATOM 294 CG GLU A 20 14.402 6.130 11.541 1.00 2.61 C ATOM 295 CD GLU A 20 15.798 6.099 12.103 1.00 3.24 C ATOM 296 OE1 GLU A 20 16.218 7.105 12.730 1.00 3.36 O ATOM 297 OE2 GLU A 20 16.502 5.078 11.928 1.00 3.97 O ATOM 0 H GLU A 20 13.399 4.640 9.236 1.00 1.53 H new ATOM 0 HA GLU A 20 12.222 7.153 10.150 1.00 1.66 H new ATOM 0 HB2 GLU A 20 15.072 6.318 9.512 1.00 2.11 H new ATOM 0 HB3 GLU A 20 14.587 7.832 10.249 1.00 2.11 H new ATOM 0 HG2 GLU A 20 13.752 6.674 12.227 1.00 2.61 H new ATOM 0 HG3 GLU A 20 14.019 5.111 11.479 1.00 2.61 H new ATOM 304 N THR A 21 11.837 8.104 7.952 1.00 1.88 N ATOM 305 CA THR A 21 11.576 8.897 6.740 1.00 2.20 C ATOM 306 C THR A 21 11.834 8.161 5.420 1.00 2.10 C ATOM 307 O THR A 21 12.360 8.750 4.466 1.00 2.75 O ATOM 308 CB THR A 21 12.285 10.284 6.771 1.00 2.92 C ATOM 309 OG1 THR A 21 13.649 10.161 7.224 1.00 3.25 O ATOM 310 CG2 THR A 21 11.532 11.257 7.661 1.00 3.47 C ATOM 0 H THR A 21 11.097 8.196 8.648 1.00 1.88 H new ATOM 0 HA THR A 21 10.500 9.070 6.764 1.00 2.20 H new ATOM 0 HB THR A 21 12.291 10.671 5.752 1.00 2.92 H new ATOM 0 HG1 THR A 21 14.072 11.045 7.233 1.00 3.25 H new ATOM 0 HG21 THR A 21 12.046 12.218 7.666 1.00 3.47 H new ATOM 0 HG22 THR A 21 10.519 11.390 7.280 1.00 3.47 H new ATOM 0 HG23 THR A 21 11.489 10.863 8.676 1.00 3.47 H new ATOM 318 N ASP A 22 11.412 6.893 5.365 1.00 1.66 N ATOM 319 CA ASP A 22 11.575 6.043 4.177 1.00 1.92 C ATOM 320 C ASP A 22 13.063 5.769 3.847 1.00 2.00 C ATOM 321 O ASP A 22 13.662 4.834 4.403 1.00 2.52 O ATOM 322 CB ASP A 22 10.780 6.591 2.973 1.00 2.44 C ATOM 323 CG ASP A 22 11.122 5.906 1.689 1.00 3.14 C ATOM 324 OD1 ASP A 22 10.651 4.764 1.494 1.00 3.47 O ATOM 325 OD2 ASP A 22 11.820 6.487 0.871 1.00 3.81 O ATOM 0 H ASP A 22 10.947 6.425 6.143 1.00 1.66 H new ATOM 0 HA ASP A 22 11.144 5.070 4.415 1.00 1.92 H new ATOM 0 HB2 ASP A 22 9.713 6.477 3.166 1.00 2.44 H new ATOM 0 HB3 ASP A 22 10.974 7.659 2.872 1.00 2.44 H new ATOM 330 N GLY A 23 13.661 6.590 3.000 1.00 1.96 N ATOM 331 CA GLY A 23 15.056 6.457 2.691 1.00 2.29 C ATOM 332 C GLY A 23 15.345 5.859 1.316 1.00 1.79 C ATOM 333 O GLY A 23 16.509 5.627 0.979 1.00 2.14 O ATOM 0 H GLY A 23 13.191 7.356 2.517 1.00 1.96 H new ATOM 0 HA2 GLY A 23 15.524 7.440 2.752 1.00 2.29 H new ATOM 0 HA3 GLY A 23 15.526 5.833 3.451 1.00 2.29 H new ATOM 337 N THR A 24 14.328 5.626 0.512 1.00 1.42 N ATOM 338 CA THR A 24 14.540 5.049 -0.794 1.00 1.57 C ATOM 339 C THR A 24 13.837 5.872 -1.885 1.00 1.79 C ATOM 340 O THR A 24 13.552 5.368 -2.984 1.00 2.50 O ATOM 341 CB THR A 24 14.140 3.531 -0.850 1.00 2.00 C ATOM 342 OG1 THR A 24 14.473 2.964 -2.127 1.00 2.76 O ATOM 343 CG2 THR A 24 12.655 3.325 -0.591 1.00 2.01 C ATOM 0 H THR A 24 13.354 5.826 0.740 1.00 1.42 H new ATOM 0 HA THR A 24 15.611 5.088 -0.993 1.00 1.57 H new ATOM 0 HB THR A 24 14.704 3.029 -0.064 1.00 2.00 H new ATOM 0 HG1 THR A 24 14.204 3.581 -2.839 1.00 2.76 H new ATOM 0 HG21 THR A 24 12.421 2.261 -0.639 1.00 2.01 H new ATOM 0 HG22 THR A 24 12.402 3.708 0.398 1.00 2.01 H new ATOM 0 HG23 THR A 24 12.077 3.858 -1.346 1.00 2.01 H new ATOM 351 N ASP A 25 13.676 7.161 -1.599 1.00 1.60 N ATOM 352 CA ASP A 25 13.057 8.149 -2.499 1.00 1.91 C ATOM 353 C ASP A 25 11.605 7.807 -2.791 1.00 1.36 C ATOM 354 O ASP A 25 11.268 7.222 -3.817 1.00 1.34 O ATOM 355 CB ASP A 25 13.859 8.353 -3.796 1.00 2.62 C ATOM 356 CG ASP A 25 13.342 9.507 -4.617 1.00 3.27 C ATOM 357 OD1 ASP A 25 13.449 10.658 -4.149 1.00 3.79 O ATOM 358 OD2 ASP A 25 12.809 9.296 -5.724 1.00 3.69 O ATOM 0 H ASP A 25 13.978 7.565 -0.713 1.00 1.60 H new ATOM 0 HA ASP A 25 13.074 9.102 -1.970 1.00 1.91 H new ATOM 0 HB2 ASP A 25 14.906 8.527 -3.549 1.00 2.62 H new ATOM 0 HB3 ASP A 25 13.820 7.441 -4.391 1.00 2.62 H new ATOM 363 N LEU A 26 10.768 8.131 -1.852 1.00 1.18 N ATOM 364 CA LEU A 26 9.361 7.803 -1.920 1.00 0.83 C ATOM 365 C LEU A 26 8.523 9.076 -1.807 1.00 0.82 C ATOM 366 O LEU A 26 7.299 9.062 -1.947 1.00 0.85 O ATOM 367 CB LEU A 26 9.074 6.929 -0.718 1.00 1.19 C ATOM 368 CG LEU A 26 7.734 6.253 -0.616 1.00 0.80 C ATOM 369 CD1 LEU A 26 7.643 5.112 -1.610 1.00 0.94 C ATOM 370 CD2 LEU A 26 7.535 5.770 0.797 1.00 0.87 C ATOM 0 H LEU A 26 11.037 8.635 -1.007 1.00 1.18 H new ATOM 0 HA LEU A 26 9.120 7.307 -2.860 1.00 0.83 H new ATOM 0 HB2 LEU A 26 9.838 6.153 -0.685 1.00 1.19 H new ATOM 0 HB3 LEU A 26 9.203 7.542 0.174 1.00 1.19 H new ATOM 0 HG LEU A 26 6.941 6.961 -0.859 1.00 0.80 H new ATOM 0 HD11 LEU A 26 6.668 4.632 -1.525 1.00 0.94 H new ATOM 0 HD12 LEU A 26 7.770 5.499 -2.621 1.00 0.94 H new ATOM 0 HD13 LEU A 26 8.426 4.383 -1.400 1.00 0.94 H new ATOM 0 HD21 LEU A 26 6.566 5.278 0.880 1.00 0.87 H new ATOM 0 HD22 LEU A 26 8.324 5.063 1.054 1.00 0.87 H new ATOM 0 HD23 LEU A 26 7.571 6.619 1.480 1.00 0.87 H new ATOM 382 N SER A 27 9.185 10.177 -1.614 1.00 0.91 N ATOM 383 CA SER A 27 8.519 11.411 -1.287 1.00 0.99 C ATOM 384 C SER A 27 8.343 12.329 -2.486 1.00 1.04 C ATOM 385 O SER A 27 8.011 13.514 -2.340 1.00 1.44 O ATOM 386 CB SER A 27 9.276 12.091 -0.187 1.00 1.16 C ATOM 387 OG SER A 27 9.429 11.227 0.943 1.00 1.55 O ATOM 0 H SER A 27 10.200 10.250 -1.678 1.00 0.91 H new ATOM 0 HA SER A 27 7.509 11.173 -0.953 1.00 0.99 H new ATOM 0 HB2 SER A 27 10.257 12.396 -0.551 1.00 1.16 H new ATOM 0 HB3 SER A 27 8.751 12.998 0.113 1.00 1.16 H new ATOM 0 HG SER A 27 9.928 11.693 1.646 1.00 1.55 H new ATOM 393 N GLY A 28 8.483 11.778 -3.646 1.00 1.36 N ATOM 394 CA GLY A 28 8.339 12.552 -4.862 1.00 1.53 C ATOM 395 C GLY A 28 7.621 11.772 -5.926 1.00 1.44 C ATOM 396 O GLY A 28 8.195 11.486 -6.973 1.00 2.11 O ATOM 0 H GLY A 28 8.698 10.792 -3.791 1.00 1.36 H new ATOM 0 HA2 GLY A 28 7.790 13.469 -4.648 1.00 1.53 H new ATOM 0 HA3 GLY A 28 9.323 12.847 -5.226 1.00 1.53 H new ATOM 400 N ASP A 29 6.361 11.431 -5.635 1.00 1.11 N ATOM 401 CA ASP A 29 5.483 10.619 -6.513 1.00 1.05 C ATOM 402 C ASP A 29 6.055 9.207 -6.684 1.00 0.88 C ATOM 403 O ASP A 29 7.086 9.002 -7.328 1.00 1.07 O ATOM 404 CB ASP A 29 5.206 11.314 -7.859 1.00 1.32 C ATOM 405 CG ASP A 29 4.193 10.580 -8.695 1.00 1.67 C ATOM 406 OD1 ASP A 29 3.020 10.480 -8.281 1.00 2.27 O ATOM 407 OD2 ASP A 29 4.551 10.080 -9.788 1.00 2.12 O ATOM 0 H ASP A 29 5.905 11.713 -4.767 1.00 1.11 H new ATOM 0 HA ASP A 29 4.512 10.523 -6.026 1.00 1.05 H new ATOM 0 HB2 ASP A 29 4.851 12.328 -7.673 1.00 1.32 H new ATOM 0 HB3 ASP A 29 6.138 11.400 -8.417 1.00 1.32 H new ATOM 412 N PHE A 30 5.381 8.237 -6.112 1.00 0.67 N ATOM 413 CA PHE A 30 5.959 6.900 -5.958 1.00 0.55 C ATOM 414 C PHE A 30 5.092 5.771 -6.534 1.00 0.42 C ATOM 415 O PHE A 30 5.281 4.611 -6.187 1.00 0.41 O ATOM 416 CB PHE A 30 6.190 6.654 -4.455 1.00 0.56 C ATOM 417 CG PHE A 30 4.920 6.654 -3.619 1.00 0.54 C ATOM 418 CD1 PHE A 30 4.289 7.839 -3.277 1.00 0.68 C ATOM 419 CD2 PHE A 30 4.361 5.462 -3.193 1.00 0.52 C ATOM 420 CE1 PHE A 30 3.132 7.832 -2.534 1.00 0.74 C ATOM 421 CE2 PHE A 30 3.205 5.451 -2.451 1.00 0.60 C ATOM 422 CZ PHE A 30 2.590 6.636 -2.122 1.00 0.69 C ATOM 0 H PHE A 30 4.435 8.336 -5.743 1.00 0.67 H new ATOM 0 HA PHE A 30 6.888 6.879 -6.527 1.00 0.55 H new ATOM 0 HB2 PHE A 30 6.694 5.696 -4.329 1.00 0.56 H new ATOM 0 HB3 PHE A 30 6.863 7.421 -4.072 1.00 0.56 H new ATOM 0 HD1 PHE A 30 4.711 8.780 -3.598 1.00 0.68 H new ATOM 0 HD2 PHE A 30 4.840 4.528 -3.447 1.00 0.52 H new ATOM 0 HE1 PHE A 30 2.650 8.763 -2.274 1.00 0.74 H new ATOM 0 HE2 PHE A 30 2.780 4.513 -2.126 1.00 0.60 H new ATOM 0 HZ PHE A 30 1.681 6.628 -1.540 1.00 0.69 H new ATOM 432 N LEU A 31 4.200 6.075 -7.429 1.00 0.39 N ATOM 433 CA LEU A 31 3.285 5.047 -7.920 1.00 0.35 C ATOM 434 C LEU A 31 3.908 4.155 -8.982 1.00 0.38 C ATOM 435 O LEU A 31 3.592 2.969 -9.054 1.00 0.50 O ATOM 436 CB LEU A 31 1.951 5.622 -8.403 1.00 0.39 C ATOM 437 CG LEU A 31 0.937 6.058 -7.329 1.00 0.54 C ATOM 438 CD1 LEU A 31 1.442 7.218 -6.481 1.00 1.17 C ATOM 439 CD2 LEU A 31 -0.384 6.404 -7.982 1.00 1.45 C ATOM 0 H LEU A 31 4.074 7.001 -7.837 1.00 0.39 H new ATOM 0 HA LEU A 31 3.075 4.418 -7.055 1.00 0.35 H new ATOM 0 HB2 LEU A 31 2.165 6.484 -9.034 1.00 0.39 H new ATOM 0 HB3 LEU A 31 1.471 4.875 -9.036 1.00 0.39 H new ATOM 0 HG LEU A 31 0.798 5.218 -6.649 1.00 0.54 H new ATOM 0 HD11 LEU A 31 0.687 7.483 -5.741 1.00 1.17 H new ATOM 0 HD12 LEU A 31 2.361 6.924 -5.973 1.00 1.17 H new ATOM 0 HD13 LEU A 31 1.640 8.078 -7.121 1.00 1.17 H new ATOM 0 HD21 LEU A 31 -1.098 6.712 -7.218 1.00 1.45 H new ATOM 0 HD22 LEU A 31 -0.237 7.219 -8.691 1.00 1.45 H new ATOM 0 HD23 LEU A 31 -0.770 5.531 -8.508 1.00 1.45 H new ATOM 451 N ASP A 32 4.815 4.713 -9.770 1.00 0.44 N ATOM 452 CA ASP A 32 5.481 3.956 -10.847 1.00 0.57 C ATOM 453 C ASP A 32 6.627 3.121 -10.308 1.00 0.48 C ATOM 454 O ASP A 32 7.294 2.408 -11.053 1.00 0.54 O ATOM 455 CB ASP A 32 5.980 4.861 -12.002 1.00 0.84 C ATOM 456 CG ASP A 32 7.109 5.803 -11.626 1.00 1.69 C ATOM 457 OD1 ASP A 32 6.829 6.911 -11.128 1.00 2.24 O ATOM 458 OD2 ASP A 32 8.290 5.481 -11.852 1.00 2.45 O ATOM 0 H ASP A 32 5.114 5.685 -9.693 1.00 0.44 H new ATOM 0 HA ASP A 32 4.721 3.293 -11.260 1.00 0.57 H new ATOM 0 HB2 ASP A 32 6.312 4.227 -12.824 1.00 0.84 H new ATOM 0 HB3 ASP A 32 5.141 5.450 -12.372 1.00 0.84 H new ATOM 463 N LEU A 33 6.851 3.216 -9.021 1.00 0.43 N ATOM 464 CA LEU A 33 7.843 2.406 -8.361 1.00 0.40 C ATOM 465 C LEU A 33 7.345 0.986 -8.255 1.00 0.33 C ATOM 466 O LEU A 33 6.182 0.710 -8.473 1.00 0.36 O ATOM 467 CB LEU A 33 8.120 2.918 -6.952 1.00 0.44 C ATOM 468 CG LEU A 33 8.759 4.299 -6.839 1.00 0.57 C ATOM 469 CD1 LEU A 33 8.994 4.654 -5.382 1.00 0.67 C ATOM 470 CD2 LEU A 33 10.066 4.351 -7.610 1.00 0.71 C ATOM 0 H LEU A 33 6.352 3.856 -8.403 1.00 0.43 H new ATOM 0 HA LEU A 33 8.760 2.453 -8.949 1.00 0.40 H new ATOM 0 HB2 LEU A 33 7.178 2.933 -6.404 1.00 0.44 H new ATOM 0 HB3 LEU A 33 8.769 2.200 -6.450 1.00 0.44 H new ATOM 0 HG LEU A 33 8.075 5.029 -7.272 1.00 0.57 H new ATOM 0 HD11 LEU A 33 9.450 5.642 -5.317 1.00 0.67 H new ATOM 0 HD12 LEU A 33 8.042 4.658 -4.850 1.00 0.67 H new ATOM 0 HD13 LEU A 33 9.658 3.917 -4.931 1.00 0.67 H new ATOM 0 HD21 LEU A 33 10.505 5.344 -7.516 1.00 0.71 H new ATOM 0 HD22 LEU A 33 10.756 3.610 -7.207 1.00 0.71 H new ATOM 0 HD23 LEU A 33 9.877 4.136 -8.662 1.00 0.71 H new ATOM 482 N ARG A 34 8.220 0.105 -7.935 1.00 0.31 N ATOM 483 CA ARG A 34 7.878 -1.267 -7.718 1.00 0.32 C ATOM 484 C ARG A 34 8.251 -1.619 -6.304 1.00 0.36 C ATOM 485 O ARG A 34 9.331 -1.245 -5.836 1.00 0.48 O ATOM 486 CB ARG A 34 8.602 -2.170 -8.725 1.00 0.43 C ATOM 487 CG ARG A 34 8.269 -1.828 -10.166 1.00 0.59 C ATOM 488 CD ARG A 34 8.979 -2.720 -11.165 1.00 0.89 C ATOM 489 NE ARG A 34 10.448 -2.604 -11.112 1.00 1.94 N ATOM 490 CZ ARG A 34 11.223 -2.318 -12.176 1.00 2.65 C ATOM 491 NH1 ARG A 34 10.669 -1.946 -13.321 1.00 2.65 N ATOM 492 NH2 ARG A 34 12.543 -2.357 -12.076 1.00 3.76 N ATOM 0 H ARG A 34 9.211 0.312 -7.813 1.00 0.31 H new ATOM 0 HA ARG A 34 6.809 -1.419 -7.865 1.00 0.32 H new ATOM 0 HB2 ARG A 34 9.678 -2.084 -8.575 1.00 0.43 H new ATOM 0 HB3 ARG A 34 8.335 -3.209 -8.532 1.00 0.43 H new ATOM 0 HG2 ARG A 34 7.192 -1.911 -10.314 1.00 0.59 H new ATOM 0 HG3 ARG A 34 8.538 -0.789 -10.359 1.00 0.59 H new ATOM 0 HD2 ARG A 34 8.697 -3.757 -10.980 1.00 0.89 H new ATOM 0 HD3 ARG A 34 8.638 -2.471 -12.170 1.00 0.89 H new ATOM 0 HE ARG A 34 10.906 -2.750 -10.213 1.00 1.94 H new ATOM 0 HH11 ARG A 34 9.654 -1.876 -13.398 1.00 2.65 H new ATOM 0 HH12 ARG A 34 11.257 -1.730 -14.126 1.00 2.65 H new ATOM 0 HH21 ARG A 34 12.980 -2.605 -11.188 1.00 3.76 H new ATOM 0 HH22 ARG A 34 13.123 -2.139 -12.887 1.00 3.76 H new ATOM 506 N PHE A 35 7.374 -2.321 -5.614 1.00 0.35 N ATOM 507 CA PHE A 35 7.602 -2.691 -4.225 1.00 0.41 C ATOM 508 C PHE A 35 8.865 -3.492 -4.044 1.00 0.48 C ATOM 509 O PHE A 35 9.664 -3.199 -3.165 1.00 0.54 O ATOM 510 CB PHE A 35 6.420 -3.436 -3.616 1.00 0.41 C ATOM 511 CG PHE A 35 5.251 -2.567 -3.263 1.00 0.39 C ATOM 512 CD1 PHE A 35 5.379 -1.577 -2.301 1.00 0.40 C ATOM 513 CD2 PHE A 35 4.020 -2.766 -3.846 1.00 0.42 C ATOM 514 CE1 PHE A 35 4.299 -0.807 -1.932 1.00 0.44 C ATOM 515 CE2 PHE A 35 2.937 -1.993 -3.485 1.00 0.46 C ATOM 516 CZ PHE A 35 3.077 -1.014 -2.527 1.00 0.46 C ATOM 0 H PHE A 35 6.487 -2.651 -5.995 1.00 0.35 H new ATOM 0 HA PHE A 35 7.717 -1.748 -3.690 1.00 0.41 H new ATOM 0 HB2 PHE A 35 6.089 -4.201 -4.318 1.00 0.41 H new ATOM 0 HB3 PHE A 35 6.757 -3.953 -2.717 1.00 0.41 H new ATOM 0 HD1 PHE A 35 6.338 -1.408 -1.835 1.00 0.40 H new ATOM 0 HD2 PHE A 35 3.901 -3.536 -4.594 1.00 0.42 H new ATOM 0 HE1 PHE A 35 4.411 -0.043 -1.177 1.00 0.44 H new ATOM 0 HE2 PHE A 35 1.978 -2.156 -3.954 1.00 0.46 H new ATOM 0 HZ PHE A 35 2.228 -0.410 -2.243 1.00 0.46 H new ATOM 526 N GLU A 36 9.088 -4.447 -4.911 1.00 0.56 N ATOM 527 CA GLU A 36 10.253 -5.297 -4.796 1.00 0.70 C ATOM 528 C GLU A 36 11.549 -4.517 -5.052 1.00 0.69 C ATOM 529 O GLU A 36 12.616 -4.885 -4.562 1.00 0.80 O ATOM 530 CB GLU A 36 10.126 -6.535 -5.671 1.00 0.88 C ATOM 531 CG GLU A 36 8.930 -7.400 -5.290 1.00 1.65 C ATOM 532 CD GLU A 36 8.920 -8.729 -5.990 1.00 2.01 C ATOM 533 OE1 GLU A 36 8.361 -8.819 -7.107 1.00 2.71 O ATOM 534 OE2 GLU A 36 9.445 -9.710 -5.447 1.00 2.26 O ATOM 0 H GLU A 36 8.482 -4.658 -5.704 1.00 0.56 H new ATOM 0 HA GLU A 36 10.308 -5.651 -3.766 1.00 0.70 H new ATOM 0 HB2 GLU A 36 10.033 -6.231 -6.714 1.00 0.88 H new ATOM 0 HB3 GLU A 36 11.038 -7.127 -5.592 1.00 0.88 H new ATOM 0 HG2 GLU A 36 8.935 -7.563 -4.212 1.00 1.65 H new ATOM 0 HG3 GLU A 36 8.011 -6.864 -5.527 1.00 1.65 H new ATOM 541 N ASP A 37 11.424 -3.420 -5.776 1.00 0.67 N ATOM 542 CA ASP A 37 12.547 -2.532 -6.076 1.00 0.76 C ATOM 543 C ASP A 37 12.878 -1.665 -4.868 1.00 0.72 C ATOM 544 O ASP A 37 14.043 -1.463 -4.528 1.00 0.87 O ATOM 545 CB ASP A 37 12.209 -1.647 -7.282 1.00 0.88 C ATOM 546 CG ASP A 37 13.246 -0.576 -7.575 1.00 1.13 C ATOM 547 OD1 ASP A 37 14.319 -0.906 -8.117 1.00 1.43 O ATOM 548 OD2 ASP A 37 13.038 0.589 -7.206 1.00 1.61 O ATOM 0 H ASP A 37 10.538 -3.113 -6.178 1.00 0.67 H new ATOM 0 HA ASP A 37 13.418 -3.141 -6.315 1.00 0.76 H new ATOM 0 HB2 ASP A 37 12.096 -2.279 -8.163 1.00 0.88 H new ATOM 0 HB3 ASP A 37 11.246 -1.167 -7.109 1.00 0.88 H new ATOM 553 N ILE A 38 11.849 -1.193 -4.189 1.00 0.59 N ATOM 554 CA ILE A 38 12.035 -0.334 -3.027 1.00 0.62 C ATOM 555 C ILE A 38 12.206 -1.127 -1.723 1.00 0.60 C ATOM 556 O ILE A 38 12.216 -0.559 -0.639 1.00 0.66 O ATOM 557 CB ILE A 38 10.923 0.741 -2.875 1.00 0.61 C ATOM 558 CG1 ILE A 38 9.534 0.087 -2.755 1.00 0.52 C ATOM 559 CG2 ILE A 38 10.969 1.707 -4.053 1.00 0.70 C ATOM 560 CD1 ILE A 38 8.391 1.065 -2.563 1.00 0.57 C ATOM 0 H ILE A 38 10.875 -1.388 -4.419 1.00 0.59 H new ATOM 0 HA ILE A 38 12.969 0.195 -3.218 1.00 0.62 H new ATOM 0 HB ILE A 38 11.104 1.300 -1.957 1.00 0.61 H new ATOM 0 HG12 ILE A 38 9.345 -0.501 -3.653 1.00 0.52 H new ATOM 0 HG13 ILE A 38 9.545 -0.608 -1.915 1.00 0.52 H new ATOM 0 HG21 ILE A 38 10.187 2.457 -3.939 1.00 0.70 H new ATOM 0 HG22 ILE A 38 11.941 2.198 -4.083 1.00 0.70 H new ATOM 0 HG23 ILE A 38 10.812 1.157 -4.981 1.00 0.70 H new ATOM 0 HD11 ILE A 38 7.452 0.517 -2.488 1.00 0.57 H new ATOM 0 HD12 ILE A 38 8.551 1.637 -1.649 1.00 0.57 H new ATOM 0 HD13 ILE A 38 8.347 1.745 -3.414 1.00 0.57 H new ATOM 572 N GLY A 39 12.407 -2.422 -1.847 1.00 0.57 N ATOM 573 CA GLY A 39 12.670 -3.255 -0.683 1.00 0.58 C ATOM 574 C GLY A 39 11.421 -3.641 0.083 1.00 0.50 C ATOM 575 O GLY A 39 11.407 -3.618 1.312 1.00 0.57 O ATOM 0 H GLY A 39 12.394 -2.923 -2.736 1.00 0.57 H new ATOM 0 HA2 GLY A 39 13.184 -4.161 -1.004 1.00 0.58 H new ATOM 0 HA3 GLY A 39 13.347 -2.725 -0.013 1.00 0.58 H new ATOM 579 N TYR A 40 10.375 -3.953 -0.634 1.00 0.43 N ATOM 580 CA TYR A 40 9.140 -4.416 -0.041 1.00 0.41 C ATOM 581 C TYR A 40 8.798 -5.793 -0.507 1.00 0.45 C ATOM 582 O TYR A 40 8.682 -6.048 -1.710 1.00 0.67 O ATOM 583 CB TYR A 40 7.972 -3.479 -0.335 1.00 0.44 C ATOM 584 CG TYR A 40 7.872 -2.314 0.591 1.00 0.49 C ATOM 585 CD1 TYR A 40 8.817 -1.313 0.587 1.00 0.66 C ATOM 586 CD2 TYR A 40 6.817 -2.222 1.483 1.00 0.61 C ATOM 587 CE1 TYR A 40 8.723 -0.259 1.445 1.00 0.88 C ATOM 588 CE2 TYR A 40 6.711 -1.166 2.345 1.00 0.86 C ATOM 589 CZ TYR A 40 7.672 -0.186 2.324 1.00 0.98 C ATOM 590 OH TYR A 40 7.587 0.871 3.174 1.00 1.26 O ATOM 0 H TYR A 40 10.351 -3.894 -1.652 1.00 0.43 H new ATOM 0 HA TYR A 40 9.305 -4.430 1.036 1.00 0.41 H new ATOM 0 HB2 TYR A 40 8.066 -3.110 -1.356 1.00 0.44 H new ATOM 0 HB3 TYR A 40 7.044 -4.048 -0.286 1.00 0.44 H new ATOM 0 HD1 TYR A 40 9.644 -1.364 -0.106 1.00 0.66 H new ATOM 0 HD2 TYR A 40 6.065 -2.997 1.498 1.00 0.61 H new ATOM 0 HE1 TYR A 40 9.474 0.517 1.433 1.00 0.88 H new ATOM 0 HE2 TYR A 40 5.882 -1.104 3.034 1.00 0.86 H new ATOM 0 HH TYR A 40 7.003 0.640 3.926 1.00 1.26 H new ATOM 600 N ASP A 41 8.678 -6.680 0.429 1.00 0.48 N ATOM 601 CA ASP A 41 8.236 -8.013 0.140 1.00 0.59 C ATOM 602 C ASP A 41 6.762 -8.096 0.474 1.00 0.45 C ATOM 603 O ASP A 41 6.176 -7.136 1.004 1.00 0.39 O ATOM 604 CB ASP A 41 9.014 -9.079 0.929 1.00 0.85 C ATOM 605 CG ASP A 41 8.641 -9.156 2.396 1.00 1.50 C ATOM 606 OD1 ASP A 41 9.126 -8.316 3.176 1.00 2.01 O ATOM 607 OD2 ASP A 41 7.847 -10.030 2.789 1.00 2.11 O ATOM 0 H ASP A 41 8.882 -6.505 1.413 1.00 0.48 H new ATOM 0 HA ASP A 41 8.416 -8.218 -0.915 1.00 0.59 H new ATOM 0 HB2 ASP A 41 8.843 -10.053 0.470 1.00 0.85 H new ATOM 0 HB3 ASP A 41 10.081 -8.871 0.847 1.00 0.85 H new ATOM 612 N SER A 42 6.180 -9.225 0.220 1.00 0.45 N ATOM 613 CA SER A 42 4.770 -9.418 0.405 1.00 0.41 C ATOM 614 C SER A 42 4.292 -9.329 1.871 1.00 0.33 C ATOM 615 O SER A 42 3.152 -8.952 2.114 1.00 0.30 O ATOM 616 CB SER A 42 4.336 -10.683 -0.292 1.00 0.50 C ATOM 617 OG SER A 42 5.325 -11.736 -0.089 1.00 0.71 O ATOM 0 H SER A 42 6.672 -10.049 -0.125 1.00 0.45 H new ATOM 0 HA SER A 42 4.266 -8.572 -0.063 1.00 0.41 H new ATOM 0 HB2 SER A 42 3.368 -11.005 0.092 1.00 0.50 H new ATOM 0 HB3 SER A 42 4.209 -10.494 -1.358 1.00 0.50 H new ATOM 0 HG SER A 42 5.032 -12.553 -0.545 1.00 0.71 H new ATOM 622 N LEU A 43 5.163 -9.615 2.842 1.00 0.35 N ATOM 623 CA LEU A 43 4.771 -9.511 4.250 1.00 0.37 C ATOM 624 C LEU A 43 4.616 -8.046 4.619 1.00 0.33 C ATOM 625 O LEU A 43 3.673 -7.656 5.320 1.00 0.38 O ATOM 626 CB LEU A 43 5.800 -10.159 5.181 1.00 0.49 C ATOM 627 CG LEU A 43 5.470 -10.082 6.675 1.00 0.63 C ATOM 628 CD1 LEU A 43 4.256 -10.924 7.009 1.00 1.02 C ATOM 629 CD2 LEU A 43 6.661 -10.472 7.525 1.00 1.03 C ATOM 0 H LEU A 43 6.125 -9.915 2.685 1.00 0.35 H new ATOM 0 HA LEU A 43 3.827 -10.042 4.374 1.00 0.37 H new ATOM 0 HB2 LEU A 43 5.908 -11.207 4.903 1.00 0.49 H new ATOM 0 HB3 LEU A 43 6.767 -9.684 5.014 1.00 0.49 H new ATOM 0 HG LEU A 43 5.229 -9.045 6.907 1.00 0.63 H new ATOM 0 HD11 LEU A 43 4.045 -10.851 8.076 1.00 1.02 H new ATOM 0 HD12 LEU A 43 3.397 -10.564 6.443 1.00 1.02 H new ATOM 0 HD13 LEU A 43 4.452 -11.964 6.749 1.00 1.02 H new ATOM 0 HD21 LEU A 43 6.393 -10.406 8.579 1.00 1.03 H new ATOM 0 HD22 LEU A 43 6.957 -11.494 7.289 1.00 1.03 H new ATOM 0 HD23 LEU A 43 7.491 -9.797 7.319 1.00 1.03 H new ATOM 641 N ALA A 44 5.519 -7.229 4.097 1.00 0.33 N ATOM 642 CA ALA A 44 5.495 -5.798 4.341 1.00 0.37 C ATOM 643 C ALA A 44 4.231 -5.188 3.742 1.00 0.31 C ATOM 644 O ALA A 44 3.668 -4.225 4.269 1.00 0.35 O ATOM 645 CB ALA A 44 6.739 -5.140 3.762 1.00 0.46 C ATOM 0 H ALA A 44 6.283 -7.538 3.497 1.00 0.33 H new ATOM 0 HA ALA A 44 5.489 -5.623 5.417 1.00 0.37 H new ATOM 0 HB1 ALA A 44 6.706 -4.067 3.953 1.00 0.46 H new ATOM 0 HB2 ALA A 44 7.627 -5.565 4.230 1.00 0.46 H new ATOM 0 HB3 ALA A 44 6.777 -5.316 2.687 1.00 0.46 H new ATOM 651 N LEU A 45 3.760 -5.786 2.672 1.00 0.26 N ATOM 652 CA LEU A 45 2.560 -5.325 2.011 1.00 0.25 C ATOM 653 C LEU A 45 1.315 -5.653 2.816 1.00 0.28 C ATOM 654 O LEU A 45 0.343 -4.910 2.780 1.00 0.29 O ATOM 655 CB LEU A 45 2.472 -5.870 0.591 1.00 0.28 C ATOM 656 CG LEU A 45 3.634 -5.467 -0.309 1.00 0.34 C ATOM 657 CD1 LEU A 45 3.418 -5.933 -1.728 1.00 0.39 C ATOM 658 CD2 LEU A 45 3.838 -3.970 -0.261 1.00 0.40 C ATOM 0 H LEU A 45 4.194 -6.600 2.237 1.00 0.26 H new ATOM 0 HA LEU A 45 2.618 -4.239 1.944 1.00 0.25 H new ATOM 0 HB2 LEU A 45 2.422 -6.958 0.634 1.00 0.28 H new ATOM 0 HB3 LEU A 45 1.542 -5.526 0.139 1.00 0.28 H new ATOM 0 HG LEU A 45 4.535 -5.955 0.063 1.00 0.34 H new ATOM 0 HD11 LEU A 45 4.265 -5.629 -2.344 1.00 0.39 H new ATOM 0 HD12 LEU A 45 3.328 -7.019 -1.745 1.00 0.39 H new ATOM 0 HD13 LEU A 45 2.505 -5.487 -2.122 1.00 0.39 H new ATOM 0 HD21 LEU A 45 4.671 -3.695 -0.908 1.00 0.40 H new ATOM 0 HD22 LEU A 45 2.933 -3.468 -0.602 1.00 0.40 H new ATOM 0 HD23 LEU A 45 4.058 -3.665 0.762 1.00 0.40 H new ATOM 670 N MET A 46 1.369 -6.733 3.580 1.00 0.34 N ATOM 671 CA MET A 46 0.241 -7.130 4.439 1.00 0.44 C ATOM 672 C MET A 46 0.112 -6.136 5.545 1.00 0.40 C ATOM 673 O MET A 46 -0.984 -5.729 5.912 1.00 0.45 O ATOM 674 CB MET A 46 0.476 -8.496 5.057 1.00 0.71 C ATOM 675 CG MET A 46 0.762 -9.551 4.056 1.00 0.38 C ATOM 676 SD MET A 46 -0.574 -9.748 2.865 1.00 1.64 S ATOM 677 CE MET A 46 0.181 -10.869 1.707 1.00 2.26 C ATOM 0 H MET A 46 2.176 -7.355 3.630 1.00 0.34 H new ATOM 0 HA MET A 46 -0.661 -7.168 3.828 1.00 0.44 H new ATOM 0 HB2 MET A 46 1.310 -8.432 5.756 1.00 0.71 H new ATOM 0 HB3 MET A 46 -0.403 -8.782 5.635 1.00 0.71 H new ATOM 0 HG2 MET A 46 1.683 -9.306 3.527 1.00 0.38 H new ATOM 0 HG3 MET A 46 0.931 -10.498 4.568 1.00 0.38 H new ATOM 0 HE1 MET A 46 0.414 -10.337 0.785 1.00 2.26 H new ATOM 0 HE2 MET A 46 1.099 -11.271 2.136 1.00 2.26 H new ATOM 0 HE3 MET A 46 -0.507 -11.686 1.491 1.00 2.26 H new ATOM 687 N GLU A 47 1.255 -5.744 6.047 1.00 0.40 N ATOM 688 CA GLU A 47 1.387 -4.768 7.097 1.00 0.46 C ATOM 689 C GLU A 47 0.844 -3.413 6.611 1.00 0.43 C ATOM 690 O GLU A 47 0.093 -2.728 7.321 1.00 0.53 O ATOM 691 CB GLU A 47 2.867 -4.696 7.443 1.00 0.54 C ATOM 692 CG GLU A 47 3.242 -3.721 8.558 1.00 1.22 C ATOM 693 CD GLU A 47 2.567 -4.012 9.875 1.00 1.77 C ATOM 694 OE1 GLU A 47 3.056 -4.874 10.633 1.00 2.46 O ATOM 695 OE2 GLU A 47 1.524 -3.408 10.157 1.00 2.22 O ATOM 0 H GLU A 47 2.151 -6.109 5.724 1.00 0.40 H new ATOM 0 HA GLU A 47 0.814 -5.039 7.984 1.00 0.46 H new ATOM 0 HB2 GLU A 47 3.203 -5.693 7.729 1.00 0.54 H new ATOM 0 HB3 GLU A 47 3.418 -4.420 6.544 1.00 0.54 H new ATOM 0 HG2 GLU A 47 4.322 -3.746 8.701 1.00 1.22 H new ATOM 0 HG3 GLU A 47 2.985 -2.709 8.245 1.00 1.22 H new ATOM 702 N THR A 48 1.202 -3.067 5.389 1.00 0.33 N ATOM 703 CA THR A 48 0.735 -1.858 4.741 1.00 0.33 C ATOM 704 C THR A 48 -0.807 -1.914 4.580 1.00 0.31 C ATOM 705 O THR A 48 -1.527 -0.992 5.001 1.00 0.36 O ATOM 706 CB THR A 48 1.411 -1.729 3.351 1.00 0.32 C ATOM 707 OG1 THR A 48 2.844 -1.716 3.507 1.00 0.37 O ATOM 708 CG2 THR A 48 0.972 -0.454 2.637 1.00 0.38 C ATOM 0 H THR A 48 1.832 -3.624 4.813 1.00 0.33 H new ATOM 0 HA THR A 48 0.995 -0.992 5.349 1.00 0.33 H new ATOM 0 HB THR A 48 1.107 -2.585 2.748 1.00 0.32 H new ATOM 0 HG1 THR A 48 3.165 -2.630 3.655 1.00 0.37 H new ATOM 0 HG21 THR A 48 1.463 -0.393 1.666 1.00 0.38 H new ATOM 0 HG22 THR A 48 -0.109 -0.469 2.496 1.00 0.38 H new ATOM 0 HG23 THR A 48 1.247 0.413 3.238 1.00 0.38 H new ATOM 716 N ALA A 49 -1.294 -3.010 3.991 1.00 0.29 N ATOM 717 CA ALA A 49 -2.704 -3.206 3.739 1.00 0.31 C ATOM 718 C ALA A 49 -3.513 -3.169 5.019 1.00 0.29 C ATOM 719 O ALA A 49 -4.464 -2.431 5.092 1.00 0.27 O ATOM 720 CB ALA A 49 -2.943 -4.511 2.991 1.00 0.35 C ATOM 0 H ALA A 49 -0.708 -3.784 3.678 1.00 0.29 H new ATOM 0 HA ALA A 49 -3.041 -2.380 3.113 1.00 0.31 H new ATOM 0 HB1 ALA A 49 -4.011 -4.638 2.812 1.00 0.35 H new ATOM 0 HB2 ALA A 49 -2.416 -4.485 2.037 1.00 0.35 H new ATOM 0 HB3 ALA A 49 -2.574 -5.345 3.587 1.00 0.35 H new ATOM 726 N ALA A 50 -3.065 -3.913 6.041 1.00 0.33 N ATOM 727 CA ALA A 50 -3.769 -4.049 7.337 1.00 0.37 C ATOM 728 C ALA A 50 -4.183 -2.706 7.910 1.00 0.33 C ATOM 729 O ALA A 50 -5.331 -2.526 8.357 1.00 0.34 O ATOM 730 CB ALA A 50 -2.882 -4.767 8.336 1.00 0.47 C ATOM 0 H ALA A 50 -2.196 -4.445 5.997 1.00 0.33 H new ATOM 0 HA ALA A 50 -4.674 -4.628 7.152 1.00 0.37 H new ATOM 0 HB1 ALA A 50 -3.407 -4.863 9.286 1.00 0.47 H new ATOM 0 HB2 ALA A 50 -2.635 -5.758 7.956 1.00 0.47 H new ATOM 0 HB3 ALA A 50 -1.965 -4.197 8.484 1.00 0.47 H new ATOM 736 N ARG A 51 -3.262 -1.774 7.857 1.00 0.34 N ATOM 737 CA ARG A 51 -3.469 -0.431 8.338 1.00 0.36 C ATOM 738 C ARG A 51 -4.605 0.255 7.575 1.00 0.33 C ATOM 739 O ARG A 51 -5.591 0.719 8.162 1.00 0.42 O ATOM 740 CB ARG A 51 -2.175 0.359 8.161 1.00 0.44 C ATOM 741 CG ARG A 51 -2.291 1.823 8.501 1.00 0.54 C ATOM 742 CD ARG A 51 -0.994 2.540 8.245 1.00 0.88 C ATOM 743 NE ARG A 51 -1.122 3.978 8.495 1.00 1.06 N ATOM 744 CZ ARG A 51 -0.108 4.823 8.636 1.00 1.91 C ATOM 745 NH1 ARG A 51 1.134 4.384 8.602 1.00 2.92 N ATOM 746 NH2 ARG A 51 -0.328 6.117 8.840 1.00 2.00 N ATOM 0 H ARG A 51 -2.331 -1.932 7.471 1.00 0.34 H new ATOM 0 HA ARG A 51 -3.746 -0.469 9.392 1.00 0.36 H new ATOM 0 HB2 ARG A 51 -1.402 -0.087 8.787 1.00 0.44 H new ATOM 0 HB3 ARG A 51 -1.843 0.263 7.127 1.00 0.44 H new ATOM 0 HG2 ARG A 51 -3.085 2.276 7.907 1.00 0.54 H new ATOM 0 HG3 ARG A 51 -2.573 1.936 9.548 1.00 0.54 H new ATOM 0 HD2 ARG A 51 -0.215 2.126 8.884 1.00 0.88 H new ATOM 0 HD3 ARG A 51 -0.682 2.374 7.214 1.00 0.88 H new ATOM 0 HE ARG A 51 -2.065 4.360 8.566 1.00 1.06 H new ATOM 0 HH11 ARG A 51 1.320 3.390 8.467 1.00 2.92 H new ATOM 0 HH12 ARG A 51 1.909 5.038 8.711 1.00 2.92 H new ATOM 0 HH21 ARG A 51 -1.284 6.470 8.890 1.00 2.00 H new ATOM 0 HH22 ARG A 51 0.459 6.757 8.947 1.00 2.00 H new ATOM 760 N LEU A 52 -4.488 0.260 6.268 1.00 0.28 N ATOM 761 CA LEU A 52 -5.422 0.960 5.418 1.00 0.30 C ATOM 762 C LEU A 52 -6.772 0.241 5.360 1.00 0.30 C ATOM 763 O LEU A 52 -7.822 0.890 5.280 1.00 0.37 O ATOM 764 CB LEU A 52 -4.805 1.173 4.037 1.00 0.31 C ATOM 765 CG LEU A 52 -3.461 1.935 4.044 1.00 0.35 C ATOM 766 CD1 LEU A 52 -2.893 2.062 2.645 1.00 0.41 C ATOM 767 CD2 LEU A 52 -3.620 3.314 4.681 1.00 0.40 C ATOM 0 H LEU A 52 -3.743 -0.221 5.764 1.00 0.28 H new ATOM 0 HA LEU A 52 -5.625 1.943 5.844 1.00 0.30 H new ATOM 0 HB2 LEU A 52 -4.654 0.201 3.567 1.00 0.31 H new ATOM 0 HB3 LEU A 52 -5.515 1.720 3.417 1.00 0.31 H new ATOM 0 HG LEU A 52 -2.758 1.356 4.643 1.00 0.35 H new ATOM 0 HD11 LEU A 52 -1.947 2.603 2.684 1.00 0.41 H new ATOM 0 HD12 LEU A 52 -2.726 1.069 2.229 1.00 0.41 H new ATOM 0 HD13 LEU A 52 -3.596 2.606 2.015 1.00 0.41 H new ATOM 0 HD21 LEU A 52 -2.660 3.831 4.674 1.00 0.40 H new ATOM 0 HD22 LEU A 52 -4.349 3.894 4.115 1.00 0.40 H new ATOM 0 HD23 LEU A 52 -3.965 3.202 5.709 1.00 0.40 H new ATOM 779 N GLU A 53 -6.730 -1.084 5.433 1.00 0.27 N ATOM 780 CA GLU A 53 -7.914 -1.914 5.506 1.00 0.30 C ATOM 781 C GLU A 53 -8.747 -1.528 6.699 1.00 0.33 C ATOM 782 O GLU A 53 -9.919 -1.199 6.563 1.00 0.35 O ATOM 783 CB GLU A 53 -7.562 -3.401 5.623 1.00 0.33 C ATOM 784 CG GLU A 53 -6.993 -4.051 4.384 1.00 0.37 C ATOM 785 CD GLU A 53 -6.771 -5.524 4.607 1.00 0.58 C ATOM 786 OE1 GLU A 53 -7.755 -6.287 4.615 1.00 0.71 O ATOM 787 OE2 GLU A 53 -5.634 -5.944 4.822 1.00 0.91 O ATOM 0 H GLU A 53 -5.858 -1.614 5.443 1.00 0.27 H new ATOM 0 HA GLU A 53 -8.471 -1.755 4.583 1.00 0.30 H new ATOM 0 HB2 GLU A 53 -6.843 -3.520 6.433 1.00 0.33 H new ATOM 0 HB3 GLU A 53 -8.461 -3.944 5.913 1.00 0.33 H new ATOM 0 HG2 GLU A 53 -7.674 -3.904 3.545 1.00 0.37 H new ATOM 0 HG3 GLU A 53 -6.051 -3.573 4.117 1.00 0.37 H new ATOM 794 N SER A 54 -8.117 -1.527 7.852 1.00 0.37 N ATOM 795 CA SER A 54 -8.782 -1.221 9.092 1.00 0.44 C ATOM 796 C SER A 54 -9.271 0.231 9.129 1.00 0.43 C ATOM 797 O SER A 54 -10.364 0.519 9.633 1.00 0.52 O ATOM 798 CB SER A 54 -7.837 -1.512 10.258 1.00 0.54 C ATOM 799 OG SER A 54 -7.357 -2.854 10.183 1.00 1.44 O ATOM 0 H SER A 54 -7.125 -1.740 7.953 1.00 0.37 H new ATOM 0 HA SER A 54 -9.666 -1.853 9.178 1.00 0.44 H new ATOM 0 HB2 SER A 54 -6.998 -0.817 10.237 1.00 0.54 H new ATOM 0 HB3 SER A 54 -8.356 -1.357 11.204 1.00 0.54 H new ATOM 0 HG SER A 54 -6.621 -2.903 9.538 1.00 1.44 H new ATOM 805 N ARG A 55 -8.485 1.134 8.581 1.00 0.44 N ATOM 806 CA ARG A 55 -8.833 2.539 8.600 1.00 0.50 C ATOM 807 C ARG A 55 -10.029 2.853 7.685 1.00 0.50 C ATOM 808 O ARG A 55 -10.958 3.571 8.081 1.00 0.62 O ATOM 809 CB ARG A 55 -7.624 3.400 8.228 1.00 0.59 C ATOM 810 CG ARG A 55 -7.896 4.888 8.293 1.00 0.97 C ATOM 811 CD ARG A 55 -6.673 5.695 7.934 1.00 1.13 C ATOM 812 NE ARG A 55 -6.966 7.126 7.935 1.00 1.24 N ATOM 813 CZ ARG A 55 -6.399 8.026 7.129 1.00 1.64 C ATOM 814 NH1 ARG A 55 -5.358 7.684 6.376 1.00 1.93 N ATOM 815 NH2 ARG A 55 -6.840 9.271 7.119 1.00 2.25 N ATOM 0 H ARG A 55 -7.602 0.920 8.117 1.00 0.44 H new ATOM 0 HA ARG A 55 -9.136 2.783 9.618 1.00 0.50 H new ATOM 0 HB2 ARG A 55 -6.798 3.161 8.898 1.00 0.59 H new ATOM 0 HB3 ARG A 55 -7.301 3.142 7.219 1.00 0.59 H new ATOM 0 HG2 ARG A 55 -8.710 5.139 7.613 1.00 0.97 H new ATOM 0 HG3 ARG A 55 -8.226 5.154 9.297 1.00 0.97 H new ATOM 0 HD2 ARG A 55 -5.874 5.484 8.644 1.00 1.13 H new ATOM 0 HD3 ARG A 55 -6.312 5.396 6.950 1.00 1.13 H new ATOM 0 HE ARG A 55 -7.658 7.464 8.604 1.00 1.24 H new ATOM 0 HH11 ARG A 55 -4.992 6.733 6.414 1.00 1.93 H new ATOM 0 HH12 ARG A 55 -4.926 8.373 5.760 1.00 1.93 H new ATOM 0 HH21 ARG A 55 -7.613 9.543 7.727 1.00 2.25 H new ATOM 0 HH22 ARG A 55 -6.408 9.960 6.504 1.00 2.25 H new ATOM 829 N TYR A 56 -10.034 2.306 6.491 1.00 0.42 N ATOM 830 CA TYR A 56 -11.084 2.626 5.540 1.00 0.44 C ATOM 831 C TYR A 56 -12.219 1.612 5.528 1.00 0.43 C ATOM 832 O TYR A 56 -13.216 1.797 4.831 1.00 0.52 O ATOM 833 CB TYR A 56 -10.512 2.847 4.149 1.00 0.44 C ATOM 834 CG TYR A 56 -9.658 4.088 4.037 1.00 0.49 C ATOM 835 CD1 TYR A 56 -10.225 5.341 3.841 1.00 0.62 C ATOM 836 CD2 TYR A 56 -8.276 4.001 4.127 1.00 0.48 C ATOM 837 CE1 TYR A 56 -9.437 6.470 3.739 1.00 0.71 C ATOM 838 CE2 TYR A 56 -7.482 5.122 4.026 1.00 0.55 C ATOM 839 CZ TYR A 56 -8.113 6.387 3.830 1.00 0.69 C ATOM 840 OH TYR A 56 -7.270 7.466 3.728 1.00 0.77 O ATOM 0 H TYR A 56 -9.334 1.645 6.154 1.00 0.42 H new ATOM 0 HA TYR A 56 -11.530 3.561 5.878 1.00 0.44 H new ATOM 0 HB2 TYR A 56 -9.916 1.979 3.868 1.00 0.44 H new ATOM 0 HB3 TYR A 56 -11.332 2.915 3.434 1.00 0.44 H new ATOM 0 HD1 TYR A 56 -11.299 5.433 3.767 1.00 0.62 H new ATOM 0 HD2 TYR A 56 -7.814 3.037 4.279 1.00 0.48 H new ATOM 0 HE1 TYR A 56 -9.902 7.432 3.583 1.00 0.71 H new ATOM 0 HE2 TYR A 56 -6.407 5.045 4.094 1.00 0.55 H new ATOM 0 HH TYR A 56 -6.719 7.376 2.922 1.00 0.77 H new ATOM 850 N GLY A 57 -12.071 0.561 6.298 1.00 0.38 N ATOM 851 CA GLY A 57 -13.115 -0.434 6.416 1.00 0.41 C ATOM 852 C GLY A 57 -13.202 -1.337 5.205 1.00 0.39 C ATOM 853 O GLY A 57 -14.274 -1.500 4.620 1.00 0.51 O ATOM 0 H GLY A 57 -11.237 0.371 6.854 1.00 0.38 H new ATOM 0 HA2 GLY A 57 -12.935 -1.040 7.304 1.00 0.41 H new ATOM 0 HA3 GLY A 57 -14.073 0.066 6.561 1.00 0.41 H new ATOM 857 N VAL A 58 -12.080 -1.906 4.812 1.00 0.34 N ATOM 858 CA VAL A 58 -12.051 -2.827 3.688 1.00 0.36 C ATOM 859 C VAL A 58 -11.365 -4.123 4.093 1.00 0.39 C ATOM 860 O VAL A 58 -10.872 -4.239 5.221 1.00 0.42 O ATOM 861 CB VAL A 58 -11.397 -2.237 2.381 1.00 0.36 C ATOM 862 CG1 VAL A 58 -12.099 -0.972 1.945 1.00 0.41 C ATOM 863 CG2 VAL A 58 -9.921 -1.956 2.560 1.00 0.34 C ATOM 0 H VAL A 58 -11.174 -1.748 5.253 1.00 0.34 H new ATOM 0 HA VAL A 58 -13.092 -3.019 3.429 1.00 0.36 H new ATOM 0 HB VAL A 58 -11.509 -2.997 1.608 1.00 0.36 H new ATOM 0 HG11 VAL A 58 -11.627 -0.587 1.041 1.00 0.41 H new ATOM 0 HG12 VAL A 58 -13.148 -1.189 1.742 1.00 0.41 H new ATOM 0 HG13 VAL A 58 -12.029 -0.226 2.737 1.00 0.41 H new ATOM 0 HG21 VAL A 58 -9.513 -1.551 1.634 1.00 0.34 H new ATOM 0 HG22 VAL A 58 -9.783 -1.233 3.364 1.00 0.34 H new ATOM 0 HG23 VAL A 58 -9.402 -2.881 2.811 1.00 0.34 H new ATOM 873 N SER A 59 -11.343 -5.094 3.214 1.00 0.43 N ATOM 874 CA SER A 59 -10.699 -6.353 3.474 1.00 0.49 C ATOM 875 C SER A 59 -10.031 -6.876 2.187 1.00 0.45 C ATOM 876 O SER A 59 -10.699 -7.141 1.178 1.00 0.56 O ATOM 877 CB SER A 59 -11.730 -7.350 4.024 1.00 0.67 C ATOM 878 OG SER A 59 -12.348 -6.833 5.215 1.00 1.48 O ATOM 0 H SER A 59 -11.775 -5.030 2.292 1.00 0.43 H new ATOM 0 HA SER A 59 -9.918 -6.225 4.223 1.00 0.49 H new ATOM 0 HB2 SER A 59 -12.491 -7.548 3.269 1.00 0.67 H new ATOM 0 HB3 SER A 59 -11.244 -8.301 4.243 1.00 0.67 H new ATOM 0 HG SER A 59 -13.003 -7.480 5.551 1.00 1.48 H new ATOM 884 N ILE A 60 -8.732 -6.991 2.215 1.00 0.39 N ATOM 885 CA ILE A 60 -7.962 -7.419 1.060 1.00 0.43 C ATOM 886 C ILE A 60 -7.368 -8.814 1.285 1.00 0.35 C ATOM 887 O ILE A 60 -6.689 -9.044 2.293 1.00 0.42 O ATOM 888 CB ILE A 60 -6.813 -6.416 0.761 1.00 0.58 C ATOM 889 CG1 ILE A 60 -7.388 -5.016 0.499 1.00 0.75 C ATOM 890 CG2 ILE A 60 -5.976 -6.887 -0.427 1.00 0.71 C ATOM 891 CD1 ILE A 60 -6.341 -3.946 0.274 1.00 1.01 C ATOM 0 H ILE A 60 -8.167 -6.791 3.040 1.00 0.39 H new ATOM 0 HA ILE A 60 -8.641 -7.453 0.208 1.00 0.43 H new ATOM 0 HB ILE A 60 -6.161 -6.367 1.633 1.00 0.58 H new ATOM 0 HG12 ILE A 60 -8.039 -5.061 -0.374 1.00 0.75 H new ATOM 0 HG13 ILE A 60 -8.010 -4.727 1.346 1.00 0.75 H new ATOM 0 HG21 ILE A 60 -5.178 -6.169 -0.617 1.00 0.71 H new ATOM 0 HG22 ILE A 60 -5.542 -7.861 -0.203 1.00 0.71 H new ATOM 0 HG23 ILE A 60 -6.610 -6.967 -1.310 1.00 0.71 H new ATOM 0 HD11 ILE A 60 -6.831 -2.989 0.096 1.00 1.01 H new ATOM 0 HD12 ILE A 60 -5.704 -3.869 1.155 1.00 1.01 H new ATOM 0 HD13 ILE A 60 -5.733 -4.208 -0.592 1.00 1.01 H new ATOM 903 N PRO A 61 -7.669 -9.776 0.381 1.00 0.43 N ATOM 904 CA PRO A 61 -7.091 -11.140 0.419 1.00 0.50 C ATOM 905 C PRO A 61 -5.564 -11.112 0.351 1.00 0.46 C ATOM 906 O PRO A 61 -4.973 -10.246 -0.327 1.00 0.40 O ATOM 907 CB PRO A 61 -7.643 -11.777 -0.856 1.00 0.63 C ATOM 908 CG PRO A 61 -8.912 -11.058 -1.094 1.00 0.74 C ATOM 909 CD PRO A 61 -8.628 -9.635 -0.734 1.00 0.63 C ATOM 0 HA PRO A 61 -7.343 -11.670 1.338 1.00 0.50 H new ATOM 0 HB2 PRO A 61 -6.954 -11.658 -1.692 1.00 0.63 H new ATOM 0 HB3 PRO A 61 -7.808 -12.847 -0.729 1.00 0.63 H new ATOM 0 HG2 PRO A 61 -9.226 -11.146 -2.134 1.00 0.74 H new ATOM 0 HG3 PRO A 61 -9.717 -11.466 -0.483 1.00 0.74 H new ATOM 0 HD2 PRO A 61 -8.200 -9.082 -1.570 1.00 0.63 H new ATOM 0 HD3 PRO A 61 -9.530 -9.105 -0.429 1.00 0.63 H new ATOM 917 N ASP A 62 -4.939 -12.074 0.998 1.00 0.61 N ATOM 918 CA ASP A 62 -3.475 -12.147 1.102 1.00 0.72 C ATOM 919 C ASP A 62 -2.841 -12.295 -0.251 1.00 0.66 C ATOM 920 O ASP A 62 -1.894 -11.592 -0.580 1.00 0.67 O ATOM 921 CB ASP A 62 -3.031 -13.329 1.959 1.00 1.04 C ATOM 922 CG ASP A 62 -3.472 -13.257 3.387 1.00 1.22 C ATOM 923 OD1 ASP A 62 -4.635 -13.584 3.680 1.00 1.74 O ATOM 924 OD2 ASP A 62 -2.673 -12.825 4.240 1.00 1.73 O ATOM 0 H ASP A 62 -5.424 -12.836 1.472 1.00 0.61 H new ATOM 0 HA ASP A 62 -3.154 -11.215 1.567 1.00 0.72 H new ATOM 0 HB2 ASP A 62 -3.418 -14.248 1.518 1.00 1.04 H new ATOM 0 HB3 ASP A 62 -1.943 -13.395 1.930 1.00 1.04 H new ATOM 929 N ASP A 63 -3.402 -13.169 -1.056 1.00 0.68 N ATOM 930 CA ASP A 63 -2.841 -13.475 -2.374 1.00 0.73 C ATOM 931 C ASP A 63 -3.023 -12.298 -3.333 1.00 0.63 C ATOM 932 O ASP A 63 -2.359 -12.214 -4.361 1.00 0.78 O ATOM 933 CB ASP A 63 -3.481 -14.739 -2.978 1.00 0.92 C ATOM 934 CG ASP A 63 -4.917 -14.535 -3.430 1.00 1.41 C ATOM 935 OD1 ASP A 63 -5.793 -14.316 -2.579 1.00 1.81 O ATOM 936 OD2 ASP A 63 -5.183 -14.587 -4.653 1.00 2.17 O ATOM 0 H ASP A 63 -4.250 -13.688 -0.829 1.00 0.68 H new ATOM 0 HA ASP A 63 -1.776 -13.658 -2.235 1.00 0.73 H new ATOM 0 HB2 ASP A 63 -2.884 -15.068 -3.829 1.00 0.92 H new ATOM 0 HB3 ASP A 63 -3.451 -15.540 -2.239 1.00 0.92 H new ATOM 941 N VAL A 64 -3.941 -11.413 -2.995 1.00 0.48 N ATOM 942 CA VAL A 64 -4.195 -10.233 -3.790 1.00 0.44 C ATOM 943 C VAL A 64 -3.249 -9.106 -3.348 1.00 0.38 C ATOM 944 O VAL A 64 -2.681 -8.388 -4.181 1.00 0.41 O ATOM 945 CB VAL A 64 -5.680 -9.785 -3.678 1.00 0.50 C ATOM 946 CG1 VAL A 64 -5.935 -8.531 -4.496 1.00 0.57 C ATOM 947 CG2 VAL A 64 -6.601 -10.900 -4.151 1.00 0.58 C ATOM 0 H VAL A 64 -4.528 -11.493 -2.165 1.00 0.48 H new ATOM 0 HA VAL A 64 -4.007 -10.469 -4.837 1.00 0.44 H new ATOM 0 HB VAL A 64 -5.886 -9.563 -2.631 1.00 0.50 H new ATOM 0 HG11 VAL A 64 -6.981 -8.240 -4.400 1.00 0.57 H new ATOM 0 HG12 VAL A 64 -5.299 -7.724 -4.133 1.00 0.57 H new ATOM 0 HG13 VAL A 64 -5.708 -8.728 -5.544 1.00 0.57 H new ATOM 0 HG21 VAL A 64 -7.638 -10.575 -4.068 1.00 0.58 H new ATOM 0 HG22 VAL A 64 -6.378 -11.140 -5.191 1.00 0.58 H new ATOM 0 HG23 VAL A 64 -6.448 -11.785 -3.534 1.00 0.58 H new ATOM 957 N ALA A 65 -3.088 -8.963 -2.032 1.00 0.36 N ATOM 958 CA ALA A 65 -2.184 -7.971 -1.456 1.00 0.36 C ATOM 959 C ALA A 65 -0.743 -8.303 -1.822 1.00 0.38 C ATOM 960 O ALA A 65 -0.009 -7.459 -2.332 1.00 0.46 O ATOM 961 CB ALA A 65 -2.350 -7.909 0.056 1.00 0.42 C ATOM 0 H ALA A 65 -3.579 -9.529 -1.340 1.00 0.36 H new ATOM 0 HA ALA A 65 -2.433 -6.992 -1.866 1.00 0.36 H new ATOM 0 HB1 ALA A 65 -1.668 -7.164 0.467 1.00 0.42 H new ATOM 0 HB2 ALA A 65 -3.376 -7.634 0.298 1.00 0.42 H new ATOM 0 HB3 ALA A 65 -2.124 -8.884 0.487 1.00 0.42 H new ATOM 967 N GLY A 66 -0.360 -9.550 -1.618 1.00 0.39 N ATOM 968 CA GLY A 66 0.970 -10.000 -1.967 1.00 0.46 C ATOM 969 C GLY A 66 1.045 -10.344 -3.426 1.00 0.48 C ATOM 970 O GLY A 66 1.337 -11.485 -3.811 1.00 0.77 O ATOM 0 H GLY A 66 -0.956 -10.270 -1.210 1.00 0.39 H new ATOM 0 HA2 GLY A 66 1.696 -9.221 -1.734 1.00 0.46 H new ATOM 0 HA3 GLY A 66 1.234 -10.872 -1.368 1.00 0.46 H new ATOM 974 N ARG A 67 0.766 -9.360 -4.238 1.00 0.36 N ATOM 975 CA ARG A 67 0.747 -9.531 -5.659 1.00 0.41 C ATOM 976 C ARG A 67 0.942 -8.187 -6.354 1.00 0.37 C ATOM 977 O ARG A 67 1.428 -8.128 -7.493 1.00 0.47 O ATOM 978 CB ARG A 67 -0.585 -10.138 -6.104 1.00 0.55 C ATOM 979 CG ARG A 67 -0.520 -10.786 -7.466 1.00 1.14 C ATOM 980 CD ARG A 67 0.027 -12.220 -7.401 1.00 1.95 C ATOM 981 NE ARG A 67 1.257 -12.359 -6.594 1.00 2.92 N ATOM 982 CZ ARG A 67 2.491 -12.558 -7.076 1.00 4.03 C ATOM 983 NH1 ARG A 67 2.739 -12.438 -8.371 1.00 4.35 N ATOM 984 NH2 ARG A 67 3.482 -12.846 -6.245 1.00 5.04 N ATOM 0 H ARG A 67 0.545 -8.414 -3.927 1.00 0.36 H new ATOM 0 HA ARG A 67 1.560 -10.204 -5.933 1.00 0.41 H new ATOM 0 HB2 ARG A 67 -0.901 -10.880 -5.371 1.00 0.55 H new ATOM 0 HB3 ARG A 67 -1.346 -9.358 -6.116 1.00 0.55 H new ATOM 0 HG2 ARG A 67 -1.516 -10.799 -7.908 1.00 1.14 H new ATOM 0 HG3 ARG A 67 0.112 -10.187 -8.122 1.00 1.14 H new ATOM 0 HD2 ARG A 67 -0.742 -12.873 -6.988 1.00 1.95 H new ATOM 0 HD3 ARG A 67 0.229 -12.567 -8.414 1.00 1.95 H new ATOM 0 HE ARG A 67 1.158 -12.298 -5.581 1.00 2.92 H new ATOM 0 HH11 ARG A 67 1.986 -12.192 -9.014 1.00 4.35 H new ATOM 0 HH12 ARG A 67 3.683 -12.592 -8.726 1.00 4.35 H new ATOM 0 HH21 ARG A 67 3.304 -12.915 -5.243 1.00 5.04 H new ATOM 0 HH22 ARG A 67 4.423 -12.998 -6.607 1.00 5.04 H new ATOM 998 N VAL A 68 0.529 -7.112 -5.678 1.00 0.37 N ATOM 999 CA VAL A 68 0.666 -5.755 -6.200 1.00 0.38 C ATOM 1000 C VAL A 68 2.156 -5.375 -6.351 1.00 0.42 C ATOM 1001 O VAL A 68 2.878 -5.211 -5.379 1.00 0.75 O ATOM 1002 CB VAL A 68 -0.115 -4.722 -5.316 1.00 0.40 C ATOM 1003 CG1 VAL A 68 -1.606 -5.020 -5.355 1.00 0.42 C ATOM 1004 CG2 VAL A 68 0.365 -4.721 -3.872 1.00 0.43 C ATOM 0 H VAL A 68 0.092 -7.160 -4.757 1.00 0.37 H new ATOM 0 HA VAL A 68 0.217 -5.726 -7.193 1.00 0.38 H new ATOM 0 HB VAL A 68 0.078 -3.733 -5.732 1.00 0.40 H new ATOM 0 HG11 VAL A 68 -2.138 -4.296 -4.738 1.00 0.42 H new ATOM 0 HG12 VAL A 68 -1.964 -4.953 -6.382 1.00 0.42 H new ATOM 0 HG13 VAL A 68 -1.786 -6.025 -4.973 1.00 0.42 H new ATOM 0 HG21 VAL A 68 -0.206 -3.990 -3.299 1.00 0.43 H new ATOM 0 HG22 VAL A 68 0.222 -5.712 -3.440 1.00 0.43 H new ATOM 0 HG23 VAL A 68 1.423 -4.461 -3.840 1.00 0.43 H new ATOM 1014 N ASP A 69 2.608 -5.337 -7.582 1.00 0.35 N ATOM 1015 CA ASP A 69 4.008 -5.066 -7.892 1.00 0.42 C ATOM 1016 C ASP A 69 4.357 -3.605 -7.660 1.00 0.33 C ATOM 1017 O ASP A 69 5.443 -3.291 -7.188 1.00 0.34 O ATOM 1018 CB ASP A 69 4.324 -5.470 -9.337 1.00 0.62 C ATOM 1019 CG ASP A 69 5.797 -5.371 -9.699 1.00 1.22 C ATOM 1020 OD1 ASP A 69 6.584 -6.237 -9.304 1.00 1.32 O ATOM 1021 OD2 ASP A 69 6.206 -4.367 -10.327 1.00 2.03 O ATOM 0 H ASP A 69 2.023 -5.492 -8.403 1.00 0.35 H new ATOM 0 HA ASP A 69 4.620 -5.664 -7.217 1.00 0.42 H new ATOM 0 HB2 ASP A 69 3.989 -6.495 -9.498 1.00 0.62 H new ATOM 0 HB3 ASP A 69 3.751 -4.837 -10.014 1.00 0.62 H new ATOM 1026 N THR A 70 3.439 -2.717 -7.960 1.00 0.30 N ATOM 1027 CA THR A 70 3.689 -1.302 -7.798 1.00 0.28 C ATOM 1028 C THR A 70 2.772 -0.727 -6.715 1.00 0.26 C ATOM 1029 O THR A 70 1.686 -1.288 -6.452 1.00 0.27 O ATOM 1030 CB THR A 70 3.421 -0.539 -9.128 1.00 0.34 C ATOM 1031 OG1 THR A 70 2.046 -0.677 -9.501 1.00 0.44 O ATOM 1032 CG2 THR A 70 4.291 -1.076 -10.249 1.00 0.35 C ATOM 0 H THR A 70 2.512 -2.948 -8.318 1.00 0.30 H new ATOM 0 HA THR A 70 4.733 -1.177 -7.511 1.00 0.28 H new ATOM 0 HB THR A 70 3.661 0.512 -8.966 1.00 0.34 H new ATOM 0 HG1 THR A 70 1.979 -0.771 -10.474 1.00 0.44 H new ATOM 0 HG21 THR A 70 4.083 -0.525 -11.166 1.00 0.35 H new ATOM 0 HG22 THR A 70 5.341 -0.956 -9.984 1.00 0.35 H new ATOM 0 HG23 THR A 70 4.074 -2.133 -10.403 1.00 0.35 H new ATOM 1040 N PRO A 71 3.188 0.374 -6.028 1.00 0.26 N ATOM 1041 CA PRO A 71 2.322 1.100 -5.102 1.00 0.26 C ATOM 1042 C PRO A 71 1.086 1.608 -5.826 1.00 0.24 C ATOM 1043 O PRO A 71 0.039 1.804 -5.217 1.00 0.25 O ATOM 1044 CB PRO A 71 3.188 2.264 -4.626 1.00 0.30 C ATOM 1045 CG PRO A 71 4.576 1.776 -4.804 1.00 0.32 C ATOM 1046 CD PRO A 71 4.544 0.941 -6.042 1.00 0.29 C ATOM 0 HA PRO A 71 1.965 0.482 -4.279 1.00 0.26 H new ATOM 0 HB2 PRO A 71 3.003 3.164 -5.212 1.00 0.30 H new ATOM 0 HB3 PRO A 71 2.983 2.514 -3.585 1.00 0.30 H new ATOM 0 HG2 PRO A 71 5.275 2.606 -4.907 1.00 0.32 H new ATOM 0 HG3 PRO A 71 4.901 1.191 -3.943 1.00 0.32 H new ATOM 0 HD2 PRO A 71 4.722 1.539 -6.936 1.00 0.29 H new ATOM 0 HD3 PRO A 71 5.307 0.162 -6.023 1.00 0.29 H new ATOM 1054 N ARG A 72 1.225 1.813 -7.141 1.00 0.24 N ATOM 1055 CA ARG A 72 0.096 2.169 -7.996 1.00 0.27 C ATOM 1056 C ARG A 72 -0.981 1.090 -7.896 1.00 0.23 C ATOM 1057 O ARG A 72 -2.134 1.395 -7.634 1.00 0.27 O ATOM 1058 CB ARG A 72 0.534 2.306 -9.453 1.00 0.36 C ATOM 1059 CG ARG A 72 -0.596 2.663 -10.407 1.00 0.53 C ATOM 1060 CD ARG A 72 -0.132 2.626 -11.846 1.00 0.72 C ATOM 1061 NE ARG A 72 0.887 3.638 -12.145 1.00 0.79 N ATOM 1062 CZ ARG A 72 2.008 3.408 -12.833 1.00 1.57 C ATOM 1063 NH1 ARG A 72 2.422 2.155 -13.046 1.00 2.55 N ATOM 1064 NH2 ARG A 72 2.744 4.429 -13.255 1.00 1.67 N ATOM 0 H ARG A 72 2.115 1.737 -7.634 1.00 0.24 H new ATOM 0 HA ARG A 72 -0.299 3.127 -7.659 1.00 0.27 H new ATOM 0 HB2 ARG A 72 1.307 3.072 -9.519 1.00 0.36 H new ATOM 0 HB3 ARG A 72 0.986 1.368 -9.776 1.00 0.36 H new ATOM 0 HG2 ARG A 72 -1.423 1.966 -10.271 1.00 0.53 H new ATOM 0 HG3 ARG A 72 -0.975 3.657 -10.170 1.00 0.53 H new ATOM 0 HD2 ARG A 72 0.270 1.637 -12.067 1.00 0.72 H new ATOM 0 HD3 ARG A 72 -0.989 2.776 -12.502 1.00 0.72 H new ATOM 0 HE ARG A 72 0.728 4.586 -11.803 1.00 0.79 H new ATOM 0 HH11 ARG A 72 1.881 1.370 -12.682 1.00 2.55 H new ATOM 0 HH12 ARG A 72 3.279 1.983 -13.572 1.00 2.55 H new ATOM 0 HH21 ARG A 72 2.453 5.385 -13.053 1.00 1.67 H new ATOM 0 HH22 ARG A 72 3.601 4.257 -13.781 1.00 1.67 H new ATOM 1078 N GLU A 73 -0.579 -0.175 -8.074 1.00 0.21 N ATOM 1079 CA GLU A 73 -1.505 -1.308 -7.993 1.00 0.24 C ATOM 1080 C GLU A 73 -2.131 -1.407 -6.610 1.00 0.21 C ATOM 1081 O GLU A 73 -3.304 -1.721 -6.481 1.00 0.24 O ATOM 1082 CB GLU A 73 -0.816 -2.636 -8.333 1.00 0.32 C ATOM 1083 CG GLU A 73 -0.255 -2.720 -9.737 1.00 0.44 C ATOM 1084 CD GLU A 73 -1.288 -2.447 -10.792 1.00 1.27 C ATOM 1085 OE1 GLU A 73 -2.206 -3.271 -10.967 1.00 1.49 O ATOM 1086 OE2 GLU A 73 -1.184 -1.416 -11.484 1.00 2.08 O ATOM 0 H GLU A 73 0.386 -0.438 -8.276 1.00 0.21 H new ATOM 0 HA GLU A 73 -2.286 -1.124 -8.731 1.00 0.24 H new ATOM 0 HB2 GLU A 73 -0.006 -2.801 -7.623 1.00 0.32 H new ATOM 0 HB3 GLU A 73 -1.532 -3.446 -8.194 1.00 0.32 H new ATOM 0 HG2 GLU A 73 0.562 -2.006 -9.841 1.00 0.44 H new ATOM 0 HG3 GLU A 73 0.167 -3.712 -9.896 1.00 0.44 H new ATOM 1093 N LEU A 74 -1.347 -1.125 -5.583 1.00 0.19 N ATOM 1094 CA LEU A 74 -1.843 -1.176 -4.212 1.00 0.21 C ATOM 1095 C LEU A 74 -2.895 -0.066 -4.005 1.00 0.19 C ATOM 1096 O LEU A 74 -3.961 -0.307 -3.422 1.00 0.20 O ATOM 1097 CB LEU A 74 -0.649 -1.068 -3.213 1.00 0.25 C ATOM 1098 CG LEU A 74 -0.889 -1.386 -1.701 1.00 0.33 C ATOM 1099 CD1 LEU A 74 -1.717 -0.330 -1.001 1.00 1.07 C ATOM 1100 CD2 LEU A 74 -1.529 -2.756 -1.525 1.00 0.88 C ATOM 0 H LEU A 74 -0.366 -0.859 -5.669 1.00 0.19 H new ATOM 0 HA LEU A 74 -2.334 -2.130 -4.020 1.00 0.21 H new ATOM 0 HB2 LEU A 74 0.137 -1.735 -3.568 1.00 0.25 H new ATOM 0 HB3 LEU A 74 -0.259 -0.052 -3.277 1.00 0.25 H new ATOM 0 HG LEU A 74 0.095 -1.387 -1.231 1.00 0.33 H new ATOM 0 HD11 LEU A 74 -1.850 -0.606 0.045 1.00 1.07 H new ATOM 0 HD12 LEU A 74 -1.207 0.631 -1.061 1.00 1.07 H new ATOM 0 HD13 LEU A 74 -2.692 -0.254 -1.483 1.00 1.07 H new ATOM 0 HD21 LEU A 74 -1.685 -2.951 -0.464 1.00 0.88 H new ATOM 0 HD22 LEU A 74 -2.488 -2.779 -2.043 1.00 0.88 H new ATOM 0 HD23 LEU A 74 -0.873 -3.520 -1.942 1.00 0.88 H new ATOM 1112 N LEU A 75 -2.603 1.127 -4.519 1.00 0.19 N ATOM 1113 CA LEU A 75 -3.521 2.259 -4.435 1.00 0.21 C ATOM 1114 C LEU A 75 -4.793 1.933 -5.216 1.00 0.20 C ATOM 1115 O LEU A 75 -5.907 2.147 -4.735 1.00 0.24 O ATOM 1116 CB LEU A 75 -2.867 3.525 -5.014 1.00 0.24 C ATOM 1117 CG LEU A 75 -3.671 4.823 -4.878 1.00 0.29 C ATOM 1118 CD1 LEU A 75 -3.818 5.211 -3.422 1.00 0.32 C ATOM 1119 CD2 LEU A 75 -3.024 5.945 -5.659 1.00 0.37 C ATOM 0 H LEU A 75 -1.729 1.335 -5.002 1.00 0.19 H new ATOM 0 HA LEU A 75 -3.766 2.442 -3.389 1.00 0.21 H new ATOM 0 HB2 LEU A 75 -1.903 3.666 -4.526 1.00 0.24 H new ATOM 0 HB3 LEU A 75 -2.667 3.355 -6.072 1.00 0.24 H new ATOM 0 HG LEU A 75 -4.664 4.647 -5.292 1.00 0.29 H new ATOM 0 HD11 LEU A 75 -4.392 6.135 -3.348 1.00 0.32 H new ATOM 0 HD12 LEU A 75 -4.337 4.417 -2.885 1.00 0.32 H new ATOM 0 HD13 LEU A 75 -2.831 5.361 -2.984 1.00 0.32 H new ATOM 0 HD21 LEU A 75 -3.614 6.854 -5.546 1.00 0.37 H new ATOM 0 HD22 LEU A 75 -2.016 6.117 -5.281 1.00 0.37 H new ATOM 0 HD23 LEU A 75 -2.975 5.673 -6.713 1.00 0.37 H new ATOM 1131 N ASP A 76 -4.598 1.385 -6.411 1.00 0.21 N ATOM 1132 CA ASP A 76 -5.681 0.948 -7.302 1.00 0.25 C ATOM 1133 C ASP A 76 -6.585 -0.044 -6.601 1.00 0.23 C ATOM 1134 O ASP A 76 -7.812 0.090 -6.621 1.00 0.25 O ATOM 1135 CB ASP A 76 -5.097 0.293 -8.567 1.00 0.34 C ATOM 1136 CG ASP A 76 -6.148 -0.324 -9.476 1.00 0.65 C ATOM 1137 OD1 ASP A 76 -6.759 0.408 -10.280 1.00 0.72 O ATOM 1138 OD2 ASP A 76 -6.365 -1.564 -9.429 1.00 1.07 O ATOM 0 H ASP A 76 -3.668 1.227 -6.800 1.00 0.21 H new ATOM 0 HA ASP A 76 -6.264 1.826 -7.580 1.00 0.25 H new ATOM 0 HB2 ASP A 76 -4.538 1.042 -9.128 1.00 0.34 H new ATOM 0 HB3 ASP A 76 -4.387 -0.479 -8.271 1.00 0.34 H new ATOM 1143 N LEU A 77 -5.972 -1.023 -5.975 1.00 0.21 N ATOM 1144 CA LEU A 77 -6.664 -2.067 -5.251 1.00 0.23 C ATOM 1145 C LEU A 77 -7.558 -1.487 -4.154 1.00 0.26 C ATOM 1146 O LEU A 77 -8.759 -1.795 -4.090 1.00 0.31 O ATOM 1147 CB LEU A 77 -5.639 -3.039 -4.662 1.00 0.23 C ATOM 1148 CG LEU A 77 -6.175 -4.196 -3.826 1.00 0.30 C ATOM 1149 CD1 LEU A 77 -7.136 -5.057 -4.638 1.00 0.37 C ATOM 1150 CD2 LEU A 77 -5.017 -5.026 -3.308 1.00 0.32 C ATOM 0 H LEU A 77 -4.957 -1.118 -5.954 1.00 0.21 H new ATOM 0 HA LEU A 77 -7.313 -2.603 -5.944 1.00 0.23 H new ATOM 0 HB2 LEU A 77 -5.059 -3.457 -5.485 1.00 0.23 H new ATOM 0 HB3 LEU A 77 -4.948 -2.467 -4.043 1.00 0.23 H new ATOM 0 HG LEU A 77 -6.730 -3.791 -2.980 1.00 0.30 H new ATOM 0 HD11 LEU A 77 -7.504 -5.875 -4.019 1.00 0.37 H new ATOM 0 HD12 LEU A 77 -7.976 -4.448 -4.972 1.00 0.37 H new ATOM 0 HD13 LEU A 77 -6.616 -5.464 -5.505 1.00 0.37 H new ATOM 0 HD21 LEU A 77 -5.401 -5.853 -2.710 1.00 0.32 H new ATOM 0 HD22 LEU A 77 -4.447 -5.420 -4.149 1.00 0.32 H new ATOM 0 HD23 LEU A 77 -4.370 -4.403 -2.691 1.00 0.32 H new ATOM 1162 N ILE A 78 -6.994 -0.629 -3.329 1.00 0.26 N ATOM 1163 CA ILE A 78 -7.740 -0.048 -2.232 1.00 0.29 C ATOM 1164 C ILE A 78 -8.787 0.943 -2.737 1.00 0.29 C ATOM 1165 O ILE A 78 -9.944 0.862 -2.348 1.00 0.37 O ATOM 1166 CB ILE A 78 -6.815 0.596 -1.165 1.00 0.31 C ATOM 1167 CG1 ILE A 78 -5.876 -0.482 -0.606 1.00 0.31 C ATOM 1168 CG2 ILE A 78 -7.646 1.225 -0.035 1.00 0.35 C ATOM 1169 CD1 ILE A 78 -4.959 -0.017 0.494 1.00 0.34 C ATOM 0 H ILE A 78 -6.025 -0.319 -3.397 1.00 0.26 H new ATOM 0 HA ILE A 78 -8.265 -0.865 -1.738 1.00 0.29 H new ATOM 0 HB ILE A 78 -6.227 1.389 -1.626 1.00 0.31 H new ATOM 0 HG12 ILE A 78 -6.479 -1.309 -0.231 1.00 0.31 H new ATOM 0 HG13 ILE A 78 -5.270 -0.874 -1.423 1.00 0.31 H new ATOM 0 HG21 ILE A 78 -6.979 1.671 0.703 1.00 0.35 H new ATOM 0 HG22 ILE A 78 -8.297 1.995 -0.448 1.00 0.35 H new ATOM 0 HG23 ILE A 78 -8.252 0.455 0.443 1.00 0.35 H new ATOM 0 HD11 ILE A 78 -4.335 -0.848 0.823 1.00 0.34 H new ATOM 0 HD12 ILE A 78 -4.325 0.788 0.123 1.00 0.34 H new ATOM 0 HD13 ILE A 78 -5.552 0.346 1.333 1.00 0.34 H new ATOM 1181 N ASN A 79 -8.409 1.841 -3.629 1.00 0.27 N ATOM 1182 CA ASN A 79 -9.362 2.832 -4.149 1.00 0.32 C ATOM 1183 C ASN A 79 -10.470 2.223 -4.957 1.00 0.31 C ATOM 1184 O ASN A 79 -11.577 2.739 -4.975 1.00 0.37 O ATOM 1185 CB ASN A 79 -8.704 4.003 -4.872 1.00 0.44 C ATOM 1186 CG ASN A 79 -8.105 4.968 -3.886 1.00 0.71 C ATOM 1187 OD1 ASN A 79 -8.572 5.059 -2.768 1.00 1.53 O ATOM 1188 ND2 ASN A 79 -7.125 5.723 -4.289 1.00 0.89 N ATOM 0 H ASN A 79 -7.466 1.913 -4.010 1.00 0.27 H new ATOM 0 HA ASN A 79 -9.824 3.255 -3.257 1.00 0.32 H new ATOM 0 HB2 ASN A 79 -7.929 3.633 -5.543 1.00 0.44 H new ATOM 0 HB3 ASN A 79 -9.441 4.517 -5.489 1.00 0.44 H new ATOM 0 HD21 ASN A 79 -6.725 6.418 -3.659 1.00 0.89 H new ATOM 0 HD22 ASN A 79 -6.757 5.620 -5.235 1.00 0.89 H new ATOM 1195 N GLY A 80 -10.188 1.107 -5.595 1.00 0.32 N ATOM 1196 CA GLY A 80 -11.223 0.382 -6.296 1.00 0.39 C ATOM 1197 C GLY A 80 -12.259 -0.145 -5.315 1.00 0.42 C ATOM 1198 O GLY A 80 -13.460 -0.158 -5.598 1.00 0.47 O ATOM 0 H GLY A 80 -9.260 0.686 -5.642 1.00 0.32 H new ATOM 0 HA2 GLY A 80 -11.703 1.035 -7.025 1.00 0.39 H new ATOM 0 HA3 GLY A 80 -10.783 -0.447 -6.851 1.00 0.39 H new ATOM 1202 N ALA A 81 -11.792 -0.542 -4.141 1.00 0.44 N ATOM 1203 CA ALA A 81 -12.658 -1.026 -3.080 1.00 0.51 C ATOM 1204 C ALA A 81 -13.391 0.144 -2.438 1.00 0.52 C ATOM 1205 O ALA A 81 -14.589 0.072 -2.162 1.00 0.65 O ATOM 1206 CB ALA A 81 -11.844 -1.784 -2.037 1.00 0.56 C ATOM 0 H ALA A 81 -10.801 -0.537 -3.898 1.00 0.44 H new ATOM 0 HA ALA A 81 -13.392 -1.710 -3.505 1.00 0.51 H new ATOM 0 HB1 ALA A 81 -12.506 -2.141 -1.248 1.00 0.56 H new ATOM 0 HB2 ALA A 81 -11.350 -2.634 -2.508 1.00 0.56 H new ATOM 0 HB3 ALA A 81 -11.093 -1.120 -1.608 1.00 0.56 H new ATOM 1212 N LEU A 82 -12.671 1.232 -2.242 1.00 0.46 N ATOM 1213 CA LEU A 82 -13.215 2.440 -1.641 1.00 0.54 C ATOM 1214 C LEU A 82 -14.273 3.077 -2.510 1.00 0.62 C ATOM 1215 O LEU A 82 -15.219 3.650 -2.010 1.00 0.84 O ATOM 1216 CB LEU A 82 -12.118 3.445 -1.305 1.00 0.55 C ATOM 1217 CG LEU A 82 -11.137 2.994 -0.237 1.00 0.58 C ATOM 1218 CD1 LEU A 82 -10.141 4.090 0.071 1.00 1.24 C ATOM 1219 CD2 LEU A 82 -11.883 2.584 1.014 1.00 1.03 C ATOM 0 H LEU A 82 -11.686 1.305 -2.496 1.00 0.46 H new ATOM 0 HA LEU A 82 -13.691 2.136 -0.709 1.00 0.54 H new ATOM 0 HB2 LEU A 82 -11.562 3.671 -2.215 1.00 0.55 H new ATOM 0 HB3 LEU A 82 -12.585 4.374 -0.978 1.00 0.55 H new ATOM 0 HG LEU A 82 -10.585 2.132 -0.613 1.00 0.58 H new ATOM 0 HD11 LEU A 82 -9.448 3.746 0.838 1.00 1.24 H new ATOM 0 HD12 LEU A 82 -9.586 4.342 -0.833 1.00 1.24 H new ATOM 0 HD13 LEU A 82 -10.671 4.973 0.430 1.00 1.24 H new ATOM 0 HD21 LEU A 82 -11.170 2.262 1.774 1.00 1.03 H new ATOM 0 HD22 LEU A 82 -12.456 3.431 1.390 1.00 1.03 H new ATOM 0 HD23 LEU A 82 -12.560 1.762 0.781 1.00 1.03 H new ATOM 1231 N ALA A 83 -14.140 2.928 -3.807 1.00 0.53 N ATOM 1232 CA ALA A 83 -15.123 3.457 -4.748 1.00 0.66 C ATOM 1233 C ALA A 83 -16.407 2.613 -4.745 1.00 0.86 C ATOM 1234 O ALA A 83 -17.335 2.865 -5.517 1.00 1.05 O ATOM 1235 CB ALA A 83 -14.534 3.525 -6.146 1.00 0.64 C ATOM 0 H ALA A 83 -13.358 2.442 -4.246 1.00 0.53 H new ATOM 0 HA ALA A 83 -15.385 4.466 -4.429 1.00 0.66 H new ATOM 0 HB1 ALA A 83 -15.279 3.921 -6.836 1.00 0.64 H new ATOM 0 HB2 ALA A 83 -13.660 4.177 -6.141 1.00 0.64 H new ATOM 0 HB3 ALA A 83 -14.239 2.526 -6.466 1.00 0.64 H new ATOM 1241 N GLU A 84 -16.453 1.623 -3.879 1.00 0.92 N ATOM 1242 CA GLU A 84 -17.606 0.785 -3.759 1.00 1.18 C ATOM 1243 C GLU A 84 -18.108 0.793 -2.303 1.00 1.28 C ATOM 1244 O GLU A 84 -19.294 0.980 -2.040 1.00 1.63 O ATOM 1245 CB GLU A 84 -17.251 -0.638 -4.175 1.00 1.30 C ATOM 1246 CG GLU A 84 -18.451 -1.510 -4.431 1.00 1.61 C ATOM 1247 CD GLU A 84 -19.211 -1.062 -5.653 1.00 2.08 C ATOM 1248 OE1 GLU A 84 -20.025 -0.123 -5.533 1.00 2.42 O ATOM 1249 OE2 GLU A 84 -19.023 -1.637 -6.748 1.00 2.66 O ATOM 0 H GLU A 84 -15.690 1.385 -3.245 1.00 0.92 H new ATOM 0 HA GLU A 84 -18.394 1.164 -4.410 1.00 1.18 H new ATOM 0 HB2 GLU A 84 -16.640 -0.602 -5.077 1.00 1.30 H new ATOM 0 HB3 GLU A 84 -16.641 -1.094 -3.395 1.00 1.30 H new ATOM 0 HG2 GLU A 84 -18.130 -2.544 -4.560 1.00 1.61 H new ATOM 0 HG3 GLU A 84 -19.110 -1.487 -3.563 1.00 1.61 H new ATOM 1256 N ALA A 85 -17.189 0.609 -1.368 1.00 1.13 N ATOM 1257 CA ALA A 85 -17.530 0.494 0.046 1.00 1.33 C ATOM 1258 C ALA A 85 -17.645 1.849 0.755 1.00 1.71 C ATOM 1259 O ALA A 85 -18.358 1.972 1.762 1.00 2.30 O ATOM 1260 CB ALA A 85 -16.509 -0.378 0.752 1.00 1.30 C ATOM 0 H ALA A 85 -16.191 0.535 -1.564 1.00 1.13 H new ATOM 0 HA ALA A 85 -18.517 0.034 0.095 1.00 1.33 H new ATOM 0 HB1 ALA A 85 -16.769 -0.460 1.807 1.00 1.30 H new ATOM 0 HB2 ALA A 85 -16.504 -1.370 0.301 1.00 1.30 H new ATOM 0 HB3 ALA A 85 -15.520 0.069 0.656 1.00 1.30 H new ATOM 1266 N ALA A 86 -16.962 2.849 0.254 1.00 2.12 N ATOM 1267 CA ALA A 86 -16.981 4.146 0.876 1.00 2.78 C ATOM 1268 C ALA A 86 -17.956 5.036 0.150 1.00 3.16 C ATOM 1269 O ALA A 86 -17.621 5.559 -0.932 1.00 3.59 O ATOM 1270 CB ALA A 86 -15.589 4.760 0.925 1.00 3.57 C ATOM 1271 OXT ALA A 86 -19.085 5.200 0.632 1.00 3.56 O ATOM 0 H ALA A 86 -16.385 2.787 -0.585 1.00 2.12 H new ATOM 0 HA ALA A 86 -17.310 4.038 1.910 1.00 2.78 H new ATOM 0 HB1 ALA A 86 -15.640 5.739 1.401 1.00 3.57 H new ATOM 0 HB2 ALA A 86 -14.926 4.112 1.498 1.00 3.57 H new ATOM 0 HB3 ALA A 86 -15.203 4.869 -0.089 1.00 3.57 H new