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 -165:sc= 1.21 USER MOD Set 1.2: A 48 THR OG1 : rot 92:sc= 2.25 USER MOD Single : A 3 THR OG1 : rot 38:sc= 0.22 USER MOD Single : A 6 THR OG1 : rot -65:sc= 1 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0518 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -112:sc= 0.42 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot -142:sc= 0.927 USER MOD Single : A 42 SER OG : rot 180:sc= 0.0893 USER MOD Single : A 46 MET CE :methyl 159:sc= -0.264 (180deg=-0.85) USER MOD Single : A 54 SER OG : rot 84:sc= 0.208 USER MOD Single : A 56 TYR OH : rot -161:sc= 0.621 USER MOD Single : A 59 SER OG : rot -3:sc= 0.261 USER MOD Single : A 70 THR OG1 : rot -139:sc= -1.73! USER MOD Single : A 79 ASN : amide:sc= 0.268 K(o=0.27,f=-13!) USER MOD ----------------------------------------------------------------- ATOM 30 N THR A 3 -14.486 7.809 -0.556 1.00 1.35 N ATOM 31 CA THR A 3 -13.418 8.040 0.368 1.00 1.15 C ATOM 32 C THR A 3 -12.260 7.162 -0.061 1.00 1.02 C ATOM 33 O THR A 3 -12.309 5.950 0.087 1.00 1.25 O ATOM 34 CB THR A 3 -13.902 7.656 1.763 1.00 1.52 C ATOM 35 OG1 THR A 3 -15.098 8.404 2.046 1.00 2.18 O ATOM 36 CG2 THR A 3 -12.855 7.955 2.830 1.00 1.91 C ATOM 0 HA THR A 3 -13.103 9.083 0.383 1.00 1.15 H new ATOM 0 HB THR A 3 -14.094 6.583 1.783 1.00 1.52 H new ATOM 0 HG1 THR A 3 -15.639 8.475 1.232 1.00 2.18 H new ATOM 0 HG21 THR A 3 -13.240 7.667 3.808 1.00 1.91 H new ATOM 0 HG22 THR A 3 -11.947 7.391 2.617 1.00 1.91 H new ATOM 0 HG23 THR A 3 -12.629 9.021 2.829 1.00 1.91 H new ATOM 44 N LEU A 4 -11.258 7.770 -0.636 1.00 0.80 N ATOM 45 CA LEU A 4 -10.169 7.035 -1.217 1.00 0.74 C ATOM 46 C LEU A 4 -8.860 7.369 -0.533 1.00 0.68 C ATOM 47 O LEU A 4 -8.780 8.290 0.296 1.00 0.89 O ATOM 48 CB LEU A 4 -10.062 7.367 -2.717 1.00 0.74 C ATOM 49 CG LEU A 4 -11.308 7.108 -3.576 1.00 0.89 C ATOM 50 CD1 LEU A 4 -11.061 7.544 -5.008 1.00 1.00 C ATOM 51 CD2 LEU A 4 -11.708 5.641 -3.534 1.00 1.10 C ATOM 0 H LEU A 4 -11.174 8.783 -0.715 1.00 0.80 H new ATOM 0 HA LEU A 4 -10.366 5.971 -1.085 1.00 0.74 H new ATOM 0 HB2 LEU A 4 -9.796 8.420 -2.813 1.00 0.74 H new ATOM 0 HB3 LEU A 4 -9.236 6.790 -3.134 1.00 0.74 H new ATOM 0 HG LEU A 4 -12.129 7.695 -3.164 1.00 0.89 H new ATOM 0 HD11 LEU A 4 -11.953 7.354 -5.605 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -10.830 8.609 -5.029 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -10.223 6.982 -5.420 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -12.593 5.487 -4.151 1.00 1.10 H new ATOM 0 HD22 LEU A 4 -10.890 5.030 -3.915 1.00 1.10 H new ATOM 0 HD23 LEU A 4 -11.928 5.353 -2.506 1.00 1.10 H new ATOM 63 N LEU A 5 -7.850 6.628 -0.881 1.00 0.59 N ATOM 64 CA LEU A 5 -6.526 6.841 -0.408 1.00 0.61 C ATOM 65 C LEU A 5 -5.872 7.800 -1.340 1.00 0.53 C ATOM 66 O LEU A 5 -5.945 7.628 -2.570 1.00 0.53 O ATOM 67 CB LEU A 5 -5.714 5.551 -0.452 1.00 0.76 C ATOM 68 CG LEU A 5 -6.198 4.373 0.342 1.00 0.75 C ATOM 69 CD1 LEU A 5 -5.285 3.209 0.087 1.00 1.16 C ATOM 70 CD2 LEU A 5 -6.228 4.693 1.808 1.00 1.48 C ATOM 0 H LEU A 5 -7.933 5.838 -1.520 1.00 0.59 H new ATOM 0 HA LEU A 5 -6.568 7.206 0.618 1.00 0.61 H new ATOM 0 HB2 LEU A 5 -5.641 5.241 -1.494 1.00 0.76 H new ATOM 0 HB3 LEU A 5 -4.703 5.784 -0.117 1.00 0.76 H new ATOM 0 HG LEU A 5 -7.213 4.125 0.032 1.00 0.75 H new ATOM 0 HD11 LEU A 5 -5.627 2.346 0.659 1.00 1.16 H new ATOM 0 HD12 LEU A 5 -5.293 2.966 -0.976 1.00 1.16 H new ATOM 0 HD13 LEU A 5 -4.271 3.468 0.392 1.00 1.16 H new ATOM 0 HD21 LEU A 5 -6.582 3.824 2.363 1.00 1.48 H new ATOM 0 HD22 LEU A 5 -5.224 4.954 2.144 1.00 1.48 H new ATOM 0 HD23 LEU A 5 -6.899 5.534 1.983 1.00 1.48 H new ATOM 82 N THR A 6 -5.265 8.789 -0.809 1.00 0.60 N ATOM 83 CA THR A 6 -4.554 9.716 -1.599 1.00 0.62 C ATOM 84 C THR A 6 -3.094 9.305 -1.656 1.00 0.56 C ATOM 85 O THR A 6 -2.738 8.203 -1.183 1.00 0.55 O ATOM 86 CB THR A 6 -4.715 11.159 -1.075 1.00 0.80 C ATOM 87 OG1 THR A 6 -4.329 11.248 0.321 1.00 0.88 O ATOM 88 CG2 THR A 6 -6.147 11.622 -1.242 1.00 0.93 C ATOM 0 H THR A 6 -5.247 8.981 0.193 1.00 0.60 H new ATOM 0 HA THR A 6 -4.967 9.708 -2.607 1.00 0.62 H new ATOM 0 HB THR A 6 -4.060 11.806 -1.658 1.00 0.80 H new ATOM 0 HG1 THR A 6 -4.946 10.716 0.866 1.00 0.88 H new ATOM 0 HG21 THR A 6 -6.246 12.641 -0.868 1.00 0.93 H new ATOM 0 HG22 THR A 6 -6.417 11.595 -2.298 1.00 0.93 H new ATOM 0 HG23 THR A 6 -6.810 10.964 -0.681 1.00 0.93 H new ATOM 96 N THR A 7 -2.255 10.156 -2.186 1.00 0.59 N ATOM 97 CA THR A 7 -0.848 9.887 -2.268 1.00 0.58 C ATOM 98 C THR A 7 -0.290 9.791 -0.837 1.00 0.47 C ATOM 99 O THR A 7 0.551 8.953 -0.531 1.00 0.45 O ATOM 100 CB THR A 7 -0.173 11.043 -3.017 1.00 0.70 C ATOM 101 OG1 THR A 7 -1.031 11.439 -4.109 1.00 1.31 O ATOM 102 CG2 THR A 7 1.157 10.593 -3.584 1.00 1.10 C ATOM 0 H THR A 7 -2.532 11.058 -2.574 1.00 0.59 H new ATOM 0 HA THR A 7 -0.659 8.953 -2.798 1.00 0.58 H new ATOM 0 HB THR A 7 -0.006 11.873 -2.330 1.00 0.70 H new ATOM 0 HG1 THR A 7 -0.616 12.179 -4.599 1.00 1.31 H new ATOM 0 HG21 THR A 7 1.626 11.422 -4.113 1.00 1.10 H new ATOM 0 HG22 THR A 7 1.807 10.267 -2.772 1.00 1.10 H new ATOM 0 HG23 THR A 7 0.997 9.766 -4.275 1.00 1.10 H new ATOM 110 N ASP A 8 -0.846 10.623 0.032 1.00 0.52 N ATOM 111 CA ASP A 8 -0.468 10.705 1.439 1.00 0.54 C ATOM 112 C ASP A 8 -0.752 9.406 2.167 1.00 0.48 C ATOM 113 O ASP A 8 0.113 8.878 2.866 1.00 0.52 O ATOM 114 CB ASP A 8 -1.220 11.857 2.122 1.00 0.71 C ATOM 115 CG ASP A 8 -0.823 13.208 1.589 1.00 1.19 C ATOM 116 OD1 ASP A 8 -1.316 13.603 0.508 1.00 1.79 O ATOM 117 OD2 ASP A 8 -0.037 13.931 2.261 1.00 1.67 O ATOM 0 H ASP A 8 -1.588 11.274 -0.225 1.00 0.52 H new ATOM 0 HA ASP A 8 0.605 10.892 1.484 1.00 0.54 H new ATOM 0 HB2 ASP A 8 -2.292 11.718 1.984 1.00 0.71 H new ATOM 0 HB3 ASP A 8 -1.030 11.824 3.195 1.00 0.71 H new ATOM 122 N ASP A 9 -1.956 8.881 1.973 1.00 0.50 N ATOM 123 CA ASP A 9 -2.406 7.640 2.635 1.00 0.59 C ATOM 124 C ASP A 9 -1.545 6.472 2.216 1.00 0.52 C ATOM 125 O ASP A 9 -1.159 5.639 3.034 1.00 0.60 O ATOM 126 CB ASP A 9 -3.854 7.303 2.277 1.00 0.80 C ATOM 127 CG ASP A 9 -4.851 8.363 2.645 1.00 1.24 C ATOM 128 OD1 ASP A 9 -5.375 8.321 3.780 1.00 2.00 O ATOM 129 OD2 ASP A 9 -5.097 9.268 1.847 1.00 1.68 O ATOM 0 H ASP A 9 -2.654 9.295 1.355 1.00 0.50 H new ATOM 0 HA ASP A 9 -2.325 7.812 3.708 1.00 0.59 H new ATOM 0 HB2 ASP A 9 -3.916 7.121 1.204 1.00 0.80 H new ATOM 0 HB3 ASP A 9 -4.131 6.374 2.775 1.00 0.80 H new ATOM 134 N LEU A 10 -1.255 6.411 0.936 1.00 0.46 N ATOM 135 CA LEU A 10 -0.435 5.356 0.388 1.00 0.48 C ATOM 136 C LEU A 10 0.987 5.463 0.926 1.00 0.45 C ATOM 137 O LEU A 10 1.547 4.486 1.427 1.00 0.51 O ATOM 138 CB LEU A 10 -0.423 5.447 -1.137 1.00 0.52 C ATOM 139 CG LEU A 10 0.393 4.385 -1.870 1.00 0.65 C ATOM 140 CD1 LEU A 10 -0.184 2.998 -1.645 1.00 1.07 C ATOM 141 CD2 LEU A 10 0.466 4.708 -3.342 1.00 1.19 C ATOM 0 H LEU A 10 -1.580 7.090 0.248 1.00 0.46 H new ATOM 0 HA LEU A 10 -0.852 4.394 0.685 1.00 0.48 H new ATOM 0 HB2 LEU A 10 -1.452 5.393 -1.491 1.00 0.52 H new ATOM 0 HB3 LEU A 10 -0.040 6.428 -1.419 1.00 0.52 H new ATOM 0 HG LEU A 10 1.405 4.389 -1.464 1.00 0.65 H new ATOM 0 HD11 LEU A 10 0.418 2.263 -2.179 1.00 1.07 H new ATOM 0 HD12 LEU A 10 -0.176 2.769 -0.579 1.00 1.07 H new ATOM 0 HD13 LEU A 10 -1.209 2.966 -2.015 1.00 1.07 H new ATOM 0 HD21 LEU A 10 1.050 3.943 -3.854 1.00 1.19 H new ATOM 0 HD22 LEU A 10 -0.541 4.735 -3.759 1.00 1.19 H new ATOM 0 HD23 LEU A 10 0.941 5.680 -3.478 1.00 1.19 H new ATOM 153 N ARG A 11 1.533 6.668 0.845 1.00 0.42 N ATOM 154 CA ARG A 11 2.889 6.961 1.274 1.00 0.47 C ATOM 155 C ARG A 11 3.090 6.596 2.737 1.00 0.47 C ATOM 156 O ARG A 11 3.997 5.840 3.055 1.00 0.53 O ATOM 157 CB ARG A 11 3.184 8.437 1.059 1.00 0.56 C ATOM 158 CG ARG A 11 4.612 8.865 1.339 1.00 0.83 C ATOM 159 CD ARG A 11 4.729 10.371 1.220 1.00 0.87 C ATOM 160 NE ARG A 11 3.857 11.038 2.197 1.00 0.97 N ATOM 161 CZ ARG A 11 2.958 12.004 1.924 1.00 1.40 C ATOM 162 NH1 ARG A 11 2.805 12.458 0.679 1.00 1.87 N ATOM 163 NH2 ARG A 11 2.202 12.490 2.899 1.00 1.87 N ATOM 0 H ARG A 11 1.038 7.479 0.474 1.00 0.42 H new ATOM 0 HA ARG A 11 3.578 6.361 0.679 1.00 0.47 H new ATOM 0 HB2 ARG A 11 2.943 8.691 0.027 1.00 0.56 H new ATOM 0 HB3 ARG A 11 2.517 9.019 1.695 1.00 0.56 H new ATOM 0 HG2 ARG A 11 4.908 8.546 2.338 1.00 0.83 H new ATOM 0 HG3 ARG A 11 5.291 8.382 0.636 1.00 0.83 H new ATOM 0 HD2 ARG A 11 5.763 10.674 1.381 1.00 0.87 H new ATOM 0 HD3 ARG A 11 4.459 10.683 0.211 1.00 0.87 H new ATOM 0 HE ARG A 11 3.940 10.743 3.170 1.00 0.97 H new ATOM 0 HH11 ARG A 11 3.371 12.074 -0.077 1.00 1.87 H new ATOM 0 HH12 ARG A 11 2.122 13.189 0.483 1.00 1.87 H new ATOM 0 HH21 ARG A 11 2.303 12.133 3.849 1.00 1.87 H new ATOM 0 HH22 ARG A 11 1.520 13.221 2.699 1.00 1.87 H new ATOM 177 N ARG A 12 2.201 7.098 3.617 1.00 0.46 N ATOM 178 CA ARG A 12 2.324 6.855 5.065 1.00 0.52 C ATOM 179 C ARG A 12 2.352 5.376 5.381 1.00 0.55 C ATOM 180 O ARG A 12 3.189 4.932 6.132 1.00 0.65 O ATOM 181 CB ARG A 12 1.214 7.546 5.901 1.00 0.53 C ATOM 182 CG ARG A 12 -0.191 7.090 5.578 1.00 1.03 C ATOM 183 CD ARG A 12 -1.221 7.670 6.513 1.00 1.16 C ATOM 184 NE ARG A 12 -1.391 9.110 6.374 1.00 1.72 N ATOM 185 CZ ARG A 12 -2.369 9.809 6.945 1.00 2.32 C ATOM 186 NH1 ARG A 12 -3.198 9.225 7.816 1.00 2.40 N ATOM 187 NH2 ARG A 12 -2.487 11.097 6.675 1.00 3.33 N ATOM 0 H ARG A 12 1.398 7.669 3.352 1.00 0.46 H new ATOM 0 HA ARG A 12 3.275 7.303 5.352 1.00 0.52 H new ATOM 0 HB2 ARG A 12 1.407 7.364 6.958 1.00 0.53 H new ATOM 0 HB3 ARG A 12 1.277 8.623 5.746 1.00 0.53 H new ATOM 0 HG2 ARG A 12 -0.434 7.375 4.554 1.00 1.03 H new ATOM 0 HG3 ARG A 12 -0.235 6.002 5.625 1.00 1.03 H new ATOM 0 HD2 ARG A 12 -2.178 7.181 6.334 1.00 1.16 H new ATOM 0 HD3 ARG A 12 -0.935 7.444 7.540 1.00 1.16 H new ATOM 0 HE ARG A 12 -0.716 9.616 5.801 1.00 1.72 H new ATOM 0 HH11 ARG A 12 -3.083 8.238 8.046 1.00 2.40 H new ATOM 0 HH12 ARG A 12 -3.946 9.766 8.250 1.00 2.40 H new ATOM 0 HH21 ARG A 12 -1.832 11.546 6.035 1.00 3.33 H new ATOM 0 HH22 ARG A 12 -3.233 11.642 7.107 1.00 3.33 H new ATOM 201 N ALA A 13 1.478 4.613 4.741 1.00 0.52 N ATOM 202 CA ALA A 13 1.370 3.198 5.009 1.00 0.58 C ATOM 203 C ALA A 13 2.622 2.455 4.564 1.00 0.59 C ATOM 204 O ALA A 13 3.057 1.526 5.225 1.00 0.67 O ATOM 205 CB ALA A 13 0.132 2.638 4.352 1.00 0.62 C ATOM 0 H ALA A 13 0.833 4.958 4.030 1.00 0.52 H new ATOM 0 HA ALA A 13 1.279 3.056 6.086 1.00 0.58 H new ATOM 0 HB1 ALA A 13 0.061 1.571 4.561 1.00 0.62 H new ATOM 0 HB2 ALA A 13 -0.749 3.144 4.745 1.00 0.62 H new ATOM 0 HB3 ALA A 13 0.189 2.794 3.275 1.00 0.62 H new ATOM 211 N LEU A 14 3.206 2.891 3.462 1.00 0.56 N ATOM 212 CA LEU A 14 4.433 2.292 2.962 1.00 0.63 C ATOM 213 C LEU A 14 5.611 2.653 3.876 1.00 0.73 C ATOM 214 O LEU A 14 6.525 1.846 4.088 1.00 0.95 O ATOM 215 CB LEU A 14 4.702 2.733 1.521 1.00 0.64 C ATOM 216 CG LEU A 14 3.665 2.297 0.475 1.00 0.72 C ATOM 217 CD1 LEU A 14 4.013 2.864 -0.885 1.00 1.05 C ATOM 218 CD2 LEU A 14 3.574 0.779 0.403 1.00 1.24 C ATOM 0 H LEU A 14 2.850 3.660 2.894 1.00 0.56 H new ATOM 0 HA LEU A 14 4.317 1.208 2.964 1.00 0.63 H new ATOM 0 HB2 LEU A 14 4.771 3.821 1.503 1.00 0.64 H new ATOM 0 HB3 LEU A 14 5.676 2.346 1.220 1.00 0.64 H new ATOM 0 HG LEU A 14 2.693 2.686 0.779 1.00 0.72 H new ATOM 0 HD11 LEU A 14 3.268 2.545 -1.614 1.00 1.05 H new ATOM 0 HD12 LEU A 14 4.027 3.953 -0.833 1.00 1.05 H new ATOM 0 HD13 LEU A 14 4.996 2.503 -1.189 1.00 1.05 H new ATOM 0 HD21 LEU A 14 2.833 0.494 -0.344 1.00 1.24 H new ATOM 0 HD22 LEU A 14 4.545 0.369 0.126 1.00 1.24 H new ATOM 0 HD23 LEU A 14 3.278 0.386 1.376 1.00 1.24 H new ATOM 230 N VAL A 15 5.577 3.864 4.411 1.00 0.69 N ATOM 231 CA VAL A 15 6.574 4.323 5.370 1.00 0.80 C ATOM 232 C VAL A 15 6.454 3.498 6.651 1.00 0.85 C ATOM 233 O VAL A 15 7.416 2.867 7.085 1.00 1.00 O ATOM 234 CB VAL A 15 6.377 5.842 5.716 1.00 0.85 C ATOM 235 CG1 VAL A 15 7.336 6.287 6.808 1.00 0.98 C ATOM 236 CG2 VAL A 15 6.583 6.713 4.491 1.00 0.93 C ATOM 0 H VAL A 15 4.860 4.556 4.194 1.00 0.69 H new ATOM 0 HA VAL A 15 7.561 4.198 4.925 1.00 0.80 H new ATOM 0 HB VAL A 15 5.353 5.957 6.071 1.00 0.85 H new ATOM 0 HG11 VAL A 15 7.175 7.343 7.025 1.00 0.98 H new ATOM 0 HG12 VAL A 15 7.159 5.700 7.709 1.00 0.98 H new ATOM 0 HG13 VAL A 15 8.363 6.138 6.474 1.00 0.98 H new ATOM 0 HG21 VAL A 15 6.440 7.759 4.760 1.00 0.93 H new ATOM 0 HG22 VAL A 15 7.594 6.571 4.110 1.00 0.93 H new ATOM 0 HG23 VAL A 15 5.863 6.435 3.722 1.00 0.93 H new ATOM 246 N GLU A 16 5.262 3.502 7.227 1.00 0.83 N ATOM 247 CA GLU A 16 4.983 2.841 8.498 1.00 0.98 C ATOM 248 C GLU A 16 5.260 1.324 8.467 1.00 1.01 C ATOM 249 O GLU A 16 5.599 0.738 9.500 1.00 1.21 O ATOM 250 CB GLU A 16 3.542 3.144 8.969 1.00 1.12 C ATOM 251 CG GLU A 16 3.271 4.642 9.174 1.00 1.25 C ATOM 252 CD GLU A 16 1.837 4.967 9.565 1.00 1.62 C ATOM 253 OE1 GLU A 16 0.906 4.664 8.801 1.00 1.93 O ATOM 254 OE2 GLU A 16 1.609 5.570 10.646 1.00 2.18 O ATOM 0 H GLU A 16 4.450 3.969 6.823 1.00 0.83 H new ATOM 0 HA GLU A 16 5.680 3.256 9.226 1.00 0.98 H new ATOM 0 HB2 GLU A 16 2.838 2.752 8.235 1.00 1.12 H new ATOM 0 HB3 GLU A 16 3.355 2.617 9.904 1.00 1.12 H new ATOM 0 HG2 GLU A 16 3.941 5.019 9.947 1.00 1.25 H new ATOM 0 HG3 GLU A 16 3.515 5.173 8.254 1.00 1.25 H new ATOM 261 N SER A 17 5.144 0.695 7.314 1.00 0.92 N ATOM 262 CA SER A 17 5.396 -0.726 7.217 1.00 1.03 C ATOM 263 C SER A 17 6.890 -1.045 7.053 1.00 1.14 C ATOM 264 O SER A 17 7.436 -1.899 7.766 1.00 1.40 O ATOM 265 CB SER A 17 4.593 -1.321 6.074 1.00 0.97 C ATOM 266 OG SER A 17 4.869 -0.640 4.859 1.00 1.65 O ATOM 0 H SER A 17 4.878 1.144 6.437 1.00 0.92 H new ATOM 0 HA SER A 17 5.077 -1.179 8.155 1.00 1.03 H new ATOM 0 HB2 SER A 17 4.833 -2.379 5.966 1.00 0.97 H new ATOM 0 HB3 SER A 17 3.528 -1.257 6.299 1.00 0.97 H new ATOM 0 HG SER A 17 4.183 -0.863 4.196 1.00 1.65 H new ATOM 272 N ALA A 18 7.544 -0.360 6.126 1.00 1.07 N ATOM 273 CA ALA A 18 8.945 -0.619 5.825 1.00 1.24 C ATOM 274 C ALA A 18 9.870 -0.082 6.902 1.00 1.33 C ATOM 275 O ALA A 18 10.820 -0.761 7.323 1.00 1.59 O ATOM 276 CB ALA A 18 9.320 -0.036 4.473 1.00 1.29 C ATOM 0 H ALA A 18 7.125 0.383 5.567 1.00 1.07 H new ATOM 0 HA ALA A 18 9.070 -1.701 5.794 1.00 1.24 H new ATOM 0 HB1 ALA A 18 10.371 -0.241 4.267 1.00 1.29 H new ATOM 0 HB2 ALA A 18 8.703 -0.490 3.697 1.00 1.29 H new ATOM 0 HB3 ALA A 18 9.155 1.041 4.483 1.00 1.29 H new ATOM 282 N GLY A 19 9.598 1.110 7.340 1.00 1.34 N ATOM 283 CA GLY A 19 10.419 1.763 8.309 1.00 1.54 C ATOM 284 C GLY A 19 10.375 3.242 8.090 1.00 1.61 C ATOM 285 O GLY A 19 10.478 3.698 6.945 1.00 2.24 O ATOM 0 H GLY A 19 8.795 1.659 7.032 1.00 1.34 H new ATOM 0 HA2 GLY A 19 10.073 1.524 9.314 1.00 1.54 H new ATOM 0 HA3 GLY A 19 11.445 1.404 8.232 1.00 1.54 H new ATOM 289 N GLU A 20 10.158 3.979 9.158 1.00 1.53 N ATOM 290 CA GLU A 20 10.044 5.427 9.133 1.00 1.66 C ATOM 291 C GLU A 20 11.234 6.092 8.460 1.00 1.69 C ATOM 292 O GLU A 20 12.304 6.223 9.061 1.00 2.04 O ATOM 293 CB GLU A 20 9.840 6.017 10.539 1.00 2.11 C ATOM 294 CG GLU A 20 8.600 5.531 11.282 1.00 2.61 C ATOM 295 CD GLU A 20 8.781 4.207 11.995 1.00 3.24 C ATOM 296 OE1 GLU A 20 8.925 3.174 11.308 1.00 3.97 O ATOM 297 OE2 GLU A 20 8.844 4.174 13.237 1.00 3.36 O ATOM 0 H GLU A 20 10.053 3.581 10.091 1.00 1.53 H new ATOM 0 HA GLU A 20 9.156 5.641 8.538 1.00 1.66 H new ATOM 0 HB2 GLU A 20 10.718 5.785 11.142 1.00 2.11 H new ATOM 0 HB3 GLU A 20 9.789 7.103 10.455 1.00 2.11 H new ATOM 0 HG2 GLU A 20 8.308 6.287 12.011 1.00 2.61 H new ATOM 0 HG3 GLU A 20 7.778 5.439 10.572 1.00 2.61 H new ATOM 304 N THR A 21 11.031 6.475 7.205 1.00 1.88 N ATOM 305 CA THR A 21 12.023 7.133 6.384 1.00 2.20 C ATOM 306 C THR A 21 13.298 6.270 6.266 1.00 2.10 C ATOM 307 O THR A 21 14.301 6.508 6.940 1.00 2.75 O ATOM 308 CB THR A 21 12.339 8.554 6.924 1.00 2.92 C ATOM 309 OG1 THR A 21 11.093 9.272 7.083 1.00 3.25 O ATOM 310 CG2 THR A 21 13.220 9.327 5.944 1.00 3.47 C ATOM 0 H THR A 21 10.144 6.329 6.723 1.00 1.88 H new ATOM 0 HA THR A 21 11.613 7.251 5.381 1.00 2.20 H new ATOM 0 HB THR A 21 12.866 8.460 7.874 1.00 2.92 H new ATOM 0 HG1 THR A 21 11.275 10.172 7.425 1.00 3.25 H new ATOM 0 HG21 THR A 21 13.427 10.319 6.345 1.00 3.47 H new ATOM 0 HG22 THR A 21 14.158 8.792 5.798 1.00 3.47 H new ATOM 0 HG23 THR A 21 12.704 9.423 4.989 1.00 3.47 H new ATOM 318 N ASP A 22 13.196 5.194 5.488 1.00 1.66 N ATOM 319 CA ASP A 22 14.326 4.287 5.278 1.00 1.92 C ATOM 320 C ASP A 22 15.366 4.983 4.405 1.00 2.00 C ATOM 321 O ASP A 22 16.572 4.781 4.564 1.00 2.52 O ATOM 322 CB ASP A 22 13.872 2.969 4.600 1.00 2.44 C ATOM 323 CG ASP A 22 13.719 3.089 3.091 1.00 3.14 C ATOM 324 OD1 ASP A 22 12.929 3.935 2.629 1.00 3.81 O ATOM 325 OD2 ASP A 22 14.428 2.355 2.352 1.00 3.47 O ATOM 0 H ASP A 22 12.345 4.928 4.993 1.00 1.66 H new ATOM 0 HA ASP A 22 14.755 4.035 6.248 1.00 1.92 H new ATOM 0 HB2 ASP A 22 14.596 2.186 4.823 1.00 2.44 H new ATOM 0 HB3 ASP A 22 12.921 2.656 5.031 1.00 2.44 H new ATOM 330 N GLY A 23 14.877 5.796 3.481 1.00 1.96 N ATOM 331 CA GLY A 23 15.729 6.558 2.626 1.00 2.29 C ATOM 332 C GLY A 23 15.488 6.303 1.148 1.00 1.79 C ATOM 333 O GLY A 23 16.284 6.728 0.319 1.00 2.14 O ATOM 0 H GLY A 23 13.880 5.935 3.315 1.00 1.96 H new ATOM 0 HA2 GLY A 23 15.583 7.618 2.832 1.00 2.29 H new ATOM 0 HA3 GLY A 23 16.768 6.327 2.862 1.00 2.29 H new ATOM 337 N THR A 24 14.414 5.594 0.800 1.00 1.42 N ATOM 338 CA THR A 24 14.125 5.381 -0.606 1.00 1.57 C ATOM 339 C THR A 24 13.372 6.599 -1.212 1.00 1.79 C ATOM 340 O THR A 24 13.136 7.604 -0.524 1.00 2.50 O ATOM 341 CB THR A 24 13.363 4.025 -0.880 1.00 2.00 C ATOM 342 OG1 THR A 24 13.290 3.759 -2.293 1.00 2.76 O ATOM 343 CG2 THR A 24 11.945 4.046 -0.317 1.00 2.01 C ATOM 0 H THR A 24 13.753 5.172 1.452 1.00 1.42 H new ATOM 0 HA THR A 24 15.085 5.291 -1.114 1.00 1.57 H new ATOM 0 HB THR A 24 13.931 3.241 -0.379 1.00 2.00 H new ATOM 0 HG1 THR A 24 12.359 3.829 -2.591 1.00 2.76 H new ATOM 0 HG21 THR A 24 11.456 3.095 -0.527 1.00 2.01 H new ATOM 0 HG22 THR A 24 11.984 4.204 0.761 1.00 2.01 H new ATOM 0 HG23 THR A 24 11.381 4.854 -0.782 1.00 2.01 H new ATOM 351 N ASP A 25 12.939 6.467 -2.457 1.00 1.60 N ATOM 352 CA ASP A 25 12.253 7.531 -3.219 1.00 1.91 C ATOM 353 C ASP A 25 10.758 7.472 -2.948 1.00 1.36 C ATOM 354 O ASP A 25 9.937 7.582 -3.851 1.00 1.34 O ATOM 355 CB ASP A 25 12.503 7.352 -4.736 1.00 2.62 C ATOM 356 CG ASP A 25 13.945 7.535 -5.150 1.00 3.27 C ATOM 357 OD1 ASP A 25 14.372 8.689 -5.394 1.00 3.79 O ATOM 358 OD2 ASP A 25 14.683 6.528 -5.246 1.00 3.69 O ATOM 0 H ASP A 25 13.051 5.603 -2.988 1.00 1.60 H new ATOM 0 HA ASP A 25 12.648 8.497 -2.903 1.00 1.91 H new ATOM 0 HB2 ASP A 25 12.175 6.356 -5.032 1.00 2.62 H new ATOM 0 HB3 ASP A 25 11.886 8.066 -5.282 1.00 2.62 H new ATOM 363 N LEU A 26 10.427 7.368 -1.693 1.00 1.18 N ATOM 364 CA LEU A 26 9.066 7.149 -1.253 1.00 0.83 C ATOM 365 C LEU A 26 8.320 8.470 -0.997 1.00 0.82 C ATOM 366 O LEU A 26 7.089 8.504 -0.946 1.00 0.85 O ATOM 367 CB LEU A 26 9.117 6.289 0.010 1.00 1.19 C ATOM 368 CG LEU A 26 7.800 5.769 0.568 1.00 0.80 C ATOM 369 CD1 LEU A 26 7.079 4.926 -0.472 1.00 0.94 C ATOM 370 CD2 LEU A 26 8.080 4.946 1.809 1.00 0.87 C ATOM 0 H LEU A 26 11.100 7.433 -0.930 1.00 1.18 H new ATOM 0 HA LEU A 26 8.508 6.639 -2.038 1.00 0.83 H new ATOM 0 HB2 LEU A 26 9.756 5.430 -0.195 1.00 1.19 H new ATOM 0 HB3 LEU A 26 9.606 6.871 0.792 1.00 1.19 H new ATOM 0 HG LEU A 26 7.158 6.611 0.826 1.00 0.80 H new ATOM 0 HD11 LEU A 26 6.139 4.562 -0.057 1.00 0.94 H new ATOM 0 HD12 LEU A 26 6.875 5.533 -1.354 1.00 0.94 H new ATOM 0 HD13 LEU A 26 7.705 4.078 -0.751 1.00 0.94 H new ATOM 0 HD21 LEU A 26 7.141 4.569 2.215 1.00 0.87 H new ATOM 0 HD22 LEU A 26 8.726 4.107 1.551 1.00 0.87 H new ATOM 0 HD23 LEU A 26 8.574 5.569 2.555 1.00 0.87 H new ATOM 382 N SER A 27 9.045 9.546 -0.854 1.00 0.91 N ATOM 383 CA SER A 27 8.426 10.813 -0.579 1.00 0.99 C ATOM 384 C SER A 27 8.183 11.614 -1.851 1.00 1.04 C ATOM 385 O SER A 27 8.982 12.498 -2.226 1.00 1.44 O ATOM 386 CB SER A 27 9.243 11.590 0.405 1.00 1.16 C ATOM 387 OG SER A 27 9.438 10.843 1.601 1.00 1.55 O ATOM 0 H SER A 27 10.062 9.571 -0.923 1.00 0.91 H new ATOM 0 HA SER A 27 7.449 10.618 -0.137 1.00 0.99 H new ATOM 0 HB2 SER A 27 10.209 11.840 -0.034 1.00 1.16 H new ATOM 0 HB3 SER A 27 8.744 12.531 0.636 1.00 1.16 H new ATOM 0 HG SER A 27 9.976 11.368 2.230 1.00 1.55 H new ATOM 393 N GLY A 28 7.124 11.272 -2.539 1.00 1.36 N ATOM 394 CA GLY A 28 6.786 11.938 -3.763 1.00 1.53 C ATOM 395 C GLY A 28 7.369 11.219 -4.951 1.00 1.44 C ATOM 396 O GLY A 28 8.545 10.845 -4.931 1.00 2.11 O ATOM 0 H GLY A 28 6.479 10.530 -2.267 1.00 1.36 H new ATOM 0 HA2 GLY A 28 5.702 11.993 -3.863 1.00 1.53 H new ATOM 0 HA3 GLY A 28 7.156 12.963 -3.737 1.00 1.53 H new ATOM 400 N ASP A 29 6.552 11.036 -5.974 1.00 1.11 N ATOM 401 CA ASP A 29 6.922 10.320 -7.202 1.00 1.05 C ATOM 402 C ASP A 29 7.370 8.918 -6.889 1.00 0.88 C ATOM 403 O ASP A 29 8.552 8.572 -7.002 1.00 1.07 O ATOM 404 CB ASP A 29 7.958 11.050 -8.093 1.00 1.32 C ATOM 405 CG ASP A 29 7.424 12.288 -8.772 1.00 1.67 C ATOM 406 OD1 ASP A 29 6.582 12.168 -9.691 1.00 2.12 O ATOM 407 OD2 ASP A 29 7.831 13.412 -8.406 1.00 2.27 O ATOM 0 H ASP A 29 5.593 11.384 -5.983 1.00 1.11 H new ATOM 0 HA ASP A 29 6.011 10.286 -7.800 1.00 1.05 H new ATOM 0 HB2 ASP A 29 8.817 11.326 -7.481 1.00 1.32 H new ATOM 0 HB3 ASP A 29 8.318 10.358 -8.854 1.00 1.32 H new ATOM 412 N PHE A 30 6.437 8.129 -6.460 1.00 0.67 N ATOM 413 CA PHE A 30 6.720 6.789 -6.037 1.00 0.55 C ATOM 414 C PHE A 30 5.686 5.806 -6.558 1.00 0.42 C ATOM 415 O PHE A 30 5.832 4.611 -6.371 1.00 0.41 O ATOM 416 CB PHE A 30 6.811 6.710 -4.496 1.00 0.56 C ATOM 417 CG PHE A 30 5.541 7.051 -3.762 1.00 0.54 C ATOM 418 CD1 PHE A 30 5.188 8.370 -3.544 1.00 0.68 C ATOM 419 CD2 PHE A 30 4.697 6.055 -3.303 1.00 0.52 C ATOM 420 CE1 PHE A 30 4.027 8.689 -2.880 1.00 0.74 C ATOM 421 CE2 PHE A 30 3.537 6.369 -2.641 1.00 0.60 C ATOM 422 CZ PHE A 30 3.211 7.666 -2.400 1.00 0.69 C ATOM 0 H PHE A 30 5.454 8.394 -6.392 1.00 0.67 H new ATOM 0 HA PHE A 30 7.685 6.510 -6.460 1.00 0.55 H new ATOM 0 HB2 PHE A 30 7.114 5.701 -4.217 1.00 0.56 H new ATOM 0 HB3 PHE A 30 7.599 7.384 -4.159 1.00 0.56 H new ATOM 0 HD1 PHE A 30 5.833 9.160 -3.900 1.00 0.68 H new ATOM 0 HD2 PHE A 30 4.954 5.019 -3.468 1.00 0.52 H new ATOM 0 HE1 PHE A 30 3.750 9.722 -2.732 1.00 0.74 H new ATOM 0 HE2 PHE A 30 2.878 5.580 -2.309 1.00 0.60 H new ATOM 0 HZ PHE A 30 2.321 7.904 -1.837 1.00 0.69 H new ATOM 432 N LEU A 31 4.644 6.305 -7.226 1.00 0.39 N ATOM 433 CA LEU A 31 3.575 5.436 -7.737 1.00 0.35 C ATOM 434 C LEU A 31 4.103 4.360 -8.670 1.00 0.38 C ATOM 435 O LEU A 31 3.668 3.221 -8.611 1.00 0.50 O ATOM 436 CB LEU A 31 2.476 6.240 -8.456 1.00 0.39 C ATOM 437 CG LEU A 31 1.639 7.188 -7.593 1.00 0.54 C ATOM 438 CD1 LEU A 31 0.618 7.920 -8.447 1.00 1.17 C ATOM 439 CD2 LEU A 31 0.945 6.426 -6.480 1.00 1.45 C ATOM 0 H LEU A 31 4.515 7.297 -7.426 1.00 0.39 H new ATOM 0 HA LEU A 31 3.143 4.952 -6.861 1.00 0.35 H new ATOM 0 HB2 LEU A 31 2.945 6.825 -9.247 1.00 0.39 H new ATOM 0 HB3 LEU A 31 1.800 5.535 -8.940 1.00 0.39 H new ATOM 0 HG LEU A 31 2.308 7.922 -7.143 1.00 0.54 H new ATOM 0 HD11 LEU A 31 0.031 8.590 -7.818 1.00 1.17 H new ATOM 0 HD12 LEU A 31 1.133 8.500 -9.213 1.00 1.17 H new ATOM 0 HD13 LEU A 31 -0.044 7.197 -8.923 1.00 1.17 H new ATOM 0 HD21 LEU A 31 0.355 7.118 -5.878 1.00 1.45 H new ATOM 0 HD22 LEU A 31 0.289 5.670 -6.911 1.00 1.45 H new ATOM 0 HD23 LEU A 31 1.691 5.942 -5.850 1.00 1.45 H new ATOM 451 N ASP A 32 5.068 4.710 -9.477 1.00 0.44 N ATOM 452 CA ASP A 32 5.581 3.798 -10.495 1.00 0.57 C ATOM 453 C ASP A 32 6.809 3.046 -10.034 1.00 0.48 C ATOM 454 O ASP A 32 7.519 2.455 -10.840 1.00 0.54 O ATOM 455 CB ASP A 32 5.875 4.545 -11.788 1.00 0.84 C ATOM 456 CG ASP A 32 4.641 5.143 -12.400 1.00 1.69 C ATOM 457 OD1 ASP A 32 4.198 6.220 -11.953 1.00 2.24 O ATOM 458 OD2 ASP A 32 4.104 4.557 -13.362 1.00 2.45 O ATOM 0 H ASP A 32 5.525 5.622 -9.458 1.00 0.44 H new ATOM 0 HA ASP A 32 4.800 3.060 -10.677 1.00 0.57 H new ATOM 0 HB2 ASP A 32 6.598 5.336 -11.590 1.00 0.84 H new ATOM 0 HB3 ASP A 32 6.336 3.862 -12.502 1.00 0.84 H new ATOM 463 N LEU A 33 7.061 3.053 -8.752 1.00 0.43 N ATOM 464 CA LEU A 33 8.162 2.286 -8.211 1.00 0.40 C ATOM 465 C LEU A 33 7.760 0.838 -8.145 1.00 0.33 C ATOM 466 O LEU A 33 6.596 0.523 -8.271 1.00 0.36 O ATOM 467 CB LEU A 33 8.507 2.759 -6.824 1.00 0.44 C ATOM 468 CG LEU A 33 9.019 4.190 -6.716 1.00 0.57 C ATOM 469 CD1 LEU A 33 9.496 4.448 -5.320 1.00 0.67 C ATOM 470 CD2 LEU A 33 10.134 4.463 -7.719 1.00 0.71 C ATOM 0 H LEU A 33 6.524 3.578 -8.062 1.00 0.43 H new ATOM 0 HA LEU A 33 9.032 2.415 -8.855 1.00 0.40 H new ATOM 0 HB2 LEU A 33 7.620 2.663 -6.197 1.00 0.44 H new ATOM 0 HB3 LEU A 33 9.263 2.091 -6.411 1.00 0.44 H new ATOM 0 HG LEU A 33 8.197 4.867 -6.950 1.00 0.57 H new ATOM 0 HD11 LEU A 33 9.862 5.472 -5.244 1.00 0.67 H new ATOM 0 HD12 LEU A 33 8.672 4.305 -4.621 1.00 0.67 H new ATOM 0 HD13 LEU A 33 10.302 3.756 -5.077 1.00 0.67 H new ATOM 0 HD21 LEU A 33 10.475 5.493 -7.613 1.00 0.71 H new ATOM 0 HD22 LEU A 33 10.966 3.785 -7.531 1.00 0.71 H new ATOM 0 HD23 LEU A 33 9.760 4.307 -8.731 1.00 0.71 H new ATOM 482 N ARG A 34 8.683 -0.032 -7.936 1.00 0.31 N ATOM 483 CA ARG A 34 8.357 -1.430 -7.825 1.00 0.32 C ATOM 484 C ARG A 34 8.907 -1.995 -6.565 1.00 0.36 C ATOM 485 O ARG A 34 10.056 -1.719 -6.194 1.00 0.48 O ATOM 486 CB ARG A 34 8.768 -2.240 -9.052 1.00 0.43 C ATOM 487 CG ARG A 34 7.923 -1.924 -10.266 1.00 0.59 C ATOM 488 CD ARG A 34 8.289 -2.781 -11.445 1.00 0.89 C ATOM 489 NE ARG A 34 7.452 -2.482 -12.604 1.00 1.94 N ATOM 490 CZ ARG A 34 7.922 -2.253 -13.830 1.00 2.65 C ATOM 491 NH1 ARG A 34 9.208 -2.421 -14.080 1.00 2.65 N ATOM 492 NH2 ARG A 34 7.105 -1.882 -14.811 1.00 3.76 N ATOM 0 H ARG A 34 9.674 0.188 -7.837 1.00 0.31 H new ATOM 0 HA ARG A 34 7.270 -1.506 -7.783 1.00 0.32 H new ATOM 0 HB2 ARG A 34 9.815 -2.041 -9.281 1.00 0.43 H new ATOM 0 HB3 ARG A 34 8.688 -3.303 -8.825 1.00 0.43 H new ATOM 0 HG2 ARG A 34 6.871 -2.071 -10.024 1.00 0.59 H new ATOM 0 HG3 ARG A 34 8.045 -0.873 -10.529 1.00 0.59 H new ATOM 0 HD2 ARG A 34 9.337 -2.622 -11.701 1.00 0.89 H new ATOM 0 HD3 ARG A 34 8.182 -3.833 -11.179 1.00 0.89 H new ATOM 0 HE ARG A 34 6.442 -2.446 -12.466 1.00 1.94 H new ATOM 0 HH11 ARG A 34 9.837 -2.725 -13.336 1.00 2.65 H new ATOM 0 HH12 ARG A 34 9.572 -2.247 -15.017 1.00 2.65 H new ATOM 0 HH21 ARG A 34 6.108 -1.770 -14.629 1.00 3.76 H new ATOM 0 HH22 ARG A 34 7.476 -1.709 -15.745 1.00 3.76 H new ATOM 506 N PHE A 35 8.107 -2.798 -5.916 1.00 0.35 N ATOM 507 CA PHE A 35 8.421 -3.328 -4.601 1.00 0.41 C ATOM 508 C PHE A 35 9.670 -4.191 -4.585 1.00 0.48 C ATOM 509 O PHE A 35 10.381 -4.235 -3.579 1.00 0.54 O ATOM 510 CB PHE A 35 7.216 -4.036 -4.002 1.00 0.41 C ATOM 511 CG PHE A 35 6.045 -3.106 -3.814 1.00 0.39 C ATOM 512 CD1 PHE A 35 6.169 -1.968 -3.030 1.00 0.40 C ATOM 513 CD2 PHE A 35 4.833 -3.366 -4.411 1.00 0.42 C ATOM 514 CE1 PHE A 35 5.108 -1.112 -2.850 1.00 0.44 C ATOM 515 CE2 PHE A 35 3.766 -2.513 -4.235 1.00 0.46 C ATOM 516 CZ PHE A 35 3.903 -1.384 -3.453 1.00 0.46 C ATOM 0 H PHE A 35 7.208 -3.110 -6.283 1.00 0.35 H new ATOM 0 HA PHE A 35 8.658 -2.476 -3.963 1.00 0.41 H new ATOM 0 HB2 PHE A 35 6.922 -4.861 -4.651 1.00 0.41 H new ATOM 0 HB3 PHE A 35 7.492 -4.469 -3.041 1.00 0.41 H new ATOM 0 HD1 PHE A 35 7.114 -1.751 -2.554 1.00 0.40 H new ATOM 0 HD2 PHE A 35 4.717 -4.248 -5.024 1.00 0.42 H new ATOM 0 HE1 PHE A 35 5.221 -0.230 -2.237 1.00 0.44 H new ATOM 0 HE2 PHE A 35 2.820 -2.728 -4.710 1.00 0.46 H new ATOM 0 HZ PHE A 35 3.066 -0.716 -3.315 1.00 0.46 H new ATOM 526 N GLU A 36 9.957 -4.824 -5.704 1.00 0.56 N ATOM 527 CA GLU A 36 11.165 -5.630 -5.853 1.00 0.70 C ATOM 528 C GLU A 36 12.424 -4.770 -5.783 1.00 0.69 C ATOM 529 O GLU A 36 13.454 -5.194 -5.264 1.00 0.80 O ATOM 530 CB GLU A 36 11.114 -6.403 -7.164 1.00 0.88 C ATOM 531 CG GLU A 36 10.044 -7.473 -7.185 1.00 1.65 C ATOM 532 CD GLU A 36 10.371 -8.637 -6.278 1.00 2.01 C ATOM 533 OE1 GLU A 36 10.579 -8.409 -5.072 1.00 2.26 O ATOM 534 OE2 GLU A 36 10.434 -9.801 -6.741 1.00 2.71 O ATOM 0 H GLU A 36 9.367 -4.799 -6.536 1.00 0.56 H new ATOM 0 HA GLU A 36 11.207 -6.337 -5.024 1.00 0.70 H new ATOM 0 HB2 GLU A 36 10.937 -5.705 -7.983 1.00 0.88 H new ATOM 0 HB3 GLU A 36 12.085 -6.866 -7.343 1.00 0.88 H new ATOM 0 HG2 GLU A 36 9.092 -7.037 -6.882 1.00 1.65 H new ATOM 0 HG3 GLU A 36 9.918 -7.836 -8.205 1.00 1.65 H new ATOM 541 N ASP A 37 12.330 -3.556 -6.270 1.00 0.67 N ATOM 542 CA ASP A 37 13.471 -2.653 -6.279 1.00 0.76 C ATOM 543 C ASP A 37 13.544 -1.842 -4.996 1.00 0.72 C ATOM 544 O ASP A 37 14.629 -1.609 -4.459 1.00 0.87 O ATOM 545 CB ASP A 37 13.434 -1.737 -7.508 1.00 0.88 C ATOM 546 CG ASP A 37 14.516 -0.667 -7.505 1.00 1.13 C ATOM 547 OD1 ASP A 37 15.722 -0.991 -7.666 1.00 1.43 O ATOM 548 OD2 ASP A 37 14.182 0.519 -7.337 1.00 1.61 O ATOM 0 H ASP A 37 11.476 -3.164 -6.667 1.00 0.67 H new ATOM 0 HA ASP A 37 14.375 -3.260 -6.337 1.00 0.76 H new ATOM 0 HB2 ASP A 37 13.539 -2.345 -8.407 1.00 0.88 H new ATOM 0 HB3 ASP A 37 12.458 -1.254 -7.562 1.00 0.88 H new ATOM 553 N ILE A 38 12.392 -1.445 -4.473 1.00 0.59 N ATOM 554 CA ILE A 38 12.365 -0.628 -3.259 1.00 0.62 C ATOM 555 C ILE A 38 12.386 -1.435 -1.952 1.00 0.60 C ATOM 556 O ILE A 38 12.242 -0.872 -0.862 1.00 0.66 O ATOM 557 CB ILE A 38 11.244 0.448 -3.246 1.00 0.61 C ATOM 558 CG1 ILE A 38 9.855 -0.189 -3.415 1.00 0.52 C ATOM 559 CG2 ILE A 38 11.508 1.476 -4.333 1.00 0.70 C ATOM 560 CD1 ILE A 38 8.701 0.801 -3.395 1.00 0.57 C ATOM 0 H ILE A 38 11.475 -1.669 -4.860 1.00 0.59 H new ATOM 0 HA ILE A 38 13.312 -0.090 -3.300 1.00 0.62 H new ATOM 0 HB ILE A 38 11.254 0.948 -2.277 1.00 0.61 H new ATOM 0 HG12 ILE A 38 9.832 -0.735 -4.358 1.00 0.52 H new ATOM 0 HG13 ILE A 38 9.705 -0.919 -2.620 1.00 0.52 H new ATOM 0 HG21 ILE A 38 10.720 2.229 -4.321 1.00 0.70 H new ATOM 0 HG22 ILE A 38 12.471 1.955 -4.154 1.00 0.70 H new ATOM 0 HG23 ILE A 38 11.523 0.982 -5.305 1.00 0.70 H new ATOM 0 HD11 ILE A 38 7.760 0.265 -3.521 1.00 0.57 H new ATOM 0 HD12 ILE A 38 8.693 1.331 -2.443 1.00 0.57 H new ATOM 0 HD13 ILE A 38 8.822 1.517 -4.208 1.00 0.57 H new ATOM 572 N GLY A 39 12.607 -2.733 -2.069 1.00 0.57 N ATOM 573 CA GLY A 39 12.809 -3.571 -0.901 1.00 0.58 C ATOM 574 C GLY A 39 11.553 -3.830 -0.115 1.00 0.50 C ATOM 575 O GLY A 39 11.513 -3.606 1.100 1.00 0.57 O ATOM 0 H GLY A 39 12.651 -3.228 -2.960 1.00 0.57 H new ATOM 0 HA2 GLY A 39 13.231 -4.525 -1.218 1.00 0.58 H new ATOM 0 HA3 GLY A 39 13.544 -3.098 -0.249 1.00 0.58 H new ATOM 579 N TYR A 40 10.525 -4.254 -0.783 1.00 0.43 N ATOM 580 CA TYR A 40 9.284 -4.557 -0.132 1.00 0.41 C ATOM 581 C TYR A 40 8.921 -6.005 -0.271 1.00 0.45 C ATOM 582 O TYR A 40 8.961 -6.576 -1.365 1.00 0.67 O ATOM 583 CB TYR A 40 8.145 -3.689 -0.638 1.00 0.44 C ATOM 584 CG TYR A 40 8.046 -2.320 -0.013 1.00 0.49 C ATOM 585 CD1 TYR A 40 9.019 -1.364 -0.264 1.00 0.66 C ATOM 586 CD2 TYR A 40 7.005 -1.987 0.830 1.00 0.61 C ATOM 587 CE1 TYR A 40 8.958 -0.116 0.310 1.00 0.88 C ATOM 588 CE2 TYR A 40 6.927 -0.740 1.409 1.00 0.86 C ATOM 589 CZ TYR A 40 7.827 0.201 1.121 1.00 0.98 C ATOM 590 OH TYR A 40 7.819 1.423 1.743 1.00 1.26 O ATOM 0 H TYR A 40 10.520 -4.400 -1.792 1.00 0.43 H new ATOM 0 HA TYR A 40 9.436 -4.337 0.925 1.00 0.41 H new ATOM 0 HB2 TYR A 40 8.253 -3.570 -1.716 1.00 0.44 H new ATOM 0 HB3 TYR A 40 7.206 -4.216 -0.468 1.00 0.44 H new ATOM 0 HD1 TYR A 40 9.840 -1.604 -0.923 1.00 0.66 H new ATOM 0 HD2 TYR A 40 6.238 -2.718 1.039 1.00 0.61 H new ATOM 0 HE1 TYR A 40 9.746 0.606 0.151 1.00 0.88 H new ATOM 0 HE2 TYR A 40 6.129 -0.522 2.103 1.00 0.86 H new ATOM 0 HH TYR A 40 7.429 1.332 2.637 1.00 1.26 H new ATOM 600 N ASP A 41 8.608 -6.595 0.845 1.00 0.48 N ATOM 601 CA ASP A 41 8.112 -7.944 0.897 1.00 0.59 C ATOM 602 C ASP A 41 6.625 -7.879 0.784 1.00 0.45 C ATOM 603 O ASP A 41 6.013 -6.866 1.145 1.00 0.39 O ATOM 604 CB ASP A 41 8.427 -8.638 2.237 1.00 0.85 C ATOM 605 CG ASP A 41 9.895 -8.811 2.535 1.00 1.50 C ATOM 606 OD1 ASP A 41 10.524 -7.864 3.032 1.00 2.01 O ATOM 607 OD2 ASP A 41 10.451 -9.886 2.251 1.00 2.11 O ATOM 0 H ASP A 41 8.690 -6.149 1.759 1.00 0.48 H new ATOM 0 HA ASP A 41 8.586 -8.508 0.094 1.00 0.59 H new ATOM 0 HB2 ASP A 41 7.973 -8.061 3.043 1.00 0.85 H new ATOM 0 HB3 ASP A 41 7.953 -9.619 2.241 1.00 0.85 H new ATOM 612 N SER A 42 6.041 -8.941 0.342 1.00 0.45 N ATOM 613 CA SER A 42 4.603 -9.054 0.249 1.00 0.41 C ATOM 614 C SER A 42 3.968 -9.001 1.635 1.00 0.33 C ATOM 615 O SER A 42 2.867 -8.477 1.810 1.00 0.30 O ATOM 616 CB SER A 42 4.265 -10.327 -0.465 1.00 0.50 C ATOM 617 OG SER A 42 5.199 -11.365 -0.032 1.00 0.71 O ATOM 0 H SER A 42 6.544 -9.771 0.029 1.00 0.45 H new ATOM 0 HA SER A 42 4.201 -8.214 -0.317 1.00 0.41 H new ATOM 0 HB2 SER A 42 3.240 -10.624 -0.244 1.00 0.50 H new ATOM 0 HB3 SER A 42 4.330 -10.185 -1.544 1.00 0.50 H new ATOM 0 HG SER A 42 4.989 -12.206 -0.490 1.00 0.71 H new ATOM 622 N LEU A 43 4.690 -9.527 2.621 1.00 0.35 N ATOM 623 CA LEU A 43 4.274 -9.448 4.009 1.00 0.37 C ATOM 624 C LEU A 43 4.176 -7.980 4.435 1.00 0.33 C ATOM 625 O LEU A 43 3.227 -7.570 5.079 1.00 0.38 O ATOM 626 CB LEU A 43 5.268 -10.178 4.913 1.00 0.49 C ATOM 627 CG LEU A 43 4.931 -10.162 6.404 1.00 0.63 C ATOM 628 CD1 LEU A 43 3.643 -10.918 6.675 1.00 1.02 C ATOM 629 CD2 LEU A 43 6.075 -10.724 7.218 1.00 1.03 C ATOM 0 H LEU A 43 5.573 -10.016 2.477 1.00 0.35 H new ATOM 0 HA LEU A 43 3.299 -9.925 4.106 1.00 0.37 H new ATOM 0 HB2 LEU A 43 5.338 -11.215 4.585 1.00 0.49 H new ATOM 0 HB3 LEU A 43 6.253 -9.733 4.776 1.00 0.49 H new ATOM 0 HG LEU A 43 4.780 -9.126 6.708 1.00 0.63 H new ATOM 0 HD11 LEU A 43 3.424 -10.893 7.742 1.00 1.02 H new ATOM 0 HD12 LEU A 43 2.825 -10.452 6.126 1.00 1.02 H new ATOM 0 HD13 LEU A 43 3.754 -11.953 6.352 1.00 1.02 H new ATOM 0 HD21 LEU A 43 5.814 -10.703 8.276 1.00 1.03 H new ATOM 0 HD22 LEU A 43 6.268 -11.752 6.912 1.00 1.03 H new ATOM 0 HD23 LEU A 43 6.969 -10.122 7.053 1.00 1.03 H new ATOM 641 N ALA A 44 5.147 -7.184 4.014 1.00 0.33 N ATOM 642 CA ALA A 44 5.168 -5.768 4.339 1.00 0.37 C ATOM 643 C ALA A 44 4.031 -5.059 3.621 1.00 0.31 C ATOM 644 O ALA A 44 3.446 -4.119 4.139 1.00 0.35 O ATOM 645 CB ALA A 44 6.511 -5.147 3.976 1.00 0.46 C ATOM 0 H ALA A 44 5.933 -7.497 3.444 1.00 0.33 H new ATOM 0 HA ALA A 44 5.031 -5.652 5.414 1.00 0.37 H new ATOM 0 HB1 ALA A 44 6.502 -4.087 4.229 1.00 0.46 H new ATOM 0 HB2 ALA A 44 7.305 -5.646 4.532 1.00 0.46 H new ATOM 0 HB3 ALA A 44 6.689 -5.264 2.907 1.00 0.46 H new ATOM 651 N LEU A 45 3.700 -5.552 2.447 1.00 0.26 N ATOM 652 CA LEU A 45 2.615 -5.008 1.655 1.00 0.25 C ATOM 653 C LEU A 45 1.266 -5.281 2.302 1.00 0.28 C ATOM 654 O LEU A 45 0.399 -4.408 2.339 1.00 0.29 O ATOM 655 CB LEU A 45 2.646 -5.576 0.247 1.00 0.28 C ATOM 656 CG LEU A 45 3.863 -5.198 -0.562 1.00 0.34 C ATOM 657 CD1 LEU A 45 3.815 -5.841 -1.936 1.00 0.39 C ATOM 658 CD2 LEU A 45 3.948 -3.690 -0.661 1.00 0.40 C ATOM 0 H LEU A 45 4.176 -6.343 2.013 1.00 0.26 H new ATOM 0 HA LEU A 45 2.752 -3.928 1.603 1.00 0.25 H new ATOM 0 HB2 LEU A 45 2.591 -6.663 0.308 1.00 0.28 H new ATOM 0 HB3 LEU A 45 1.755 -5.241 -0.285 1.00 0.28 H new ATOM 0 HG LEU A 45 4.759 -5.567 -0.064 1.00 0.34 H new ATOM 0 HD11 LEU A 45 4.701 -5.555 -2.502 1.00 0.39 H new ATOM 0 HD12 LEU A 45 3.786 -6.925 -1.829 1.00 0.39 H new ATOM 0 HD13 LEU A 45 2.923 -5.505 -2.464 1.00 0.39 H new ATOM 0 HD21 LEU A 45 4.826 -3.413 -1.245 1.00 0.40 H new ATOM 0 HD22 LEU A 45 3.052 -3.306 -1.149 1.00 0.40 H new ATOM 0 HD23 LEU A 45 4.028 -3.264 0.339 1.00 0.40 H new ATOM 670 N MET A 46 1.083 -6.481 2.823 1.00 0.34 N ATOM 671 CA MET A 46 -0.163 -6.805 3.481 1.00 0.44 C ATOM 672 C MET A 46 -0.261 -6.113 4.837 1.00 0.40 C ATOM 673 O MET A 46 -1.351 -5.778 5.285 1.00 0.45 O ATOM 674 CB MET A 46 -0.433 -8.332 3.540 1.00 0.71 C ATOM 675 CG MET A 46 0.557 -9.197 4.325 1.00 0.38 C ATOM 676 SD MET A 46 0.456 -9.000 6.127 1.00 1.64 S ATOM 677 CE MET A 46 -1.247 -9.473 6.432 1.00 2.26 C ATOM 0 H MET A 46 1.771 -7.234 2.803 1.00 0.34 H new ATOM 0 HA MET A 46 -0.972 -6.407 2.869 1.00 0.44 H new ATOM 0 HB2 MET A 46 -1.424 -8.482 3.969 1.00 0.71 H new ATOM 0 HB3 MET A 46 -0.469 -8.707 2.517 1.00 0.71 H new ATOM 0 HG2 MET A 46 0.384 -10.244 4.075 1.00 0.38 H new ATOM 0 HG3 MET A 46 1.569 -8.955 4.001 1.00 0.38 H new ATOM 0 HE1 MET A 46 -1.363 -9.763 7.476 1.00 2.26 H new ATOM 0 HE2 MET A 46 -1.903 -8.630 6.215 1.00 2.26 H new ATOM 0 HE3 MET A 46 -1.512 -10.314 5.790 1.00 2.26 H new ATOM 687 N GLU A 47 0.896 -5.869 5.456 1.00 0.40 N ATOM 688 CA GLU A 47 1.003 -5.136 6.724 1.00 0.46 C ATOM 689 C GLU A 47 0.535 -3.688 6.452 1.00 0.43 C ATOM 690 O GLU A 47 -0.257 -3.112 7.217 1.00 0.53 O ATOM 691 CB GLU A 47 2.489 -5.192 7.178 1.00 0.54 C ATOM 692 CG GLU A 47 2.794 -4.975 8.671 1.00 1.22 C ATOM 693 CD GLU A 47 2.530 -3.584 9.191 1.00 1.77 C ATOM 694 OE1 GLU A 47 3.143 -2.621 8.687 1.00 2.22 O ATOM 695 OE2 GLU A 47 1.654 -3.414 10.051 1.00 2.46 O ATOM 0 H GLU A 47 1.796 -6.177 5.089 1.00 0.40 H new ATOM 0 HA GLU A 47 0.388 -5.562 7.517 1.00 0.46 H new ATOM 0 HB2 GLU A 47 2.890 -6.165 6.893 1.00 0.54 H new ATOM 0 HB3 GLU A 47 3.040 -4.442 6.611 1.00 0.54 H new ATOM 0 HG2 GLU A 47 2.200 -5.680 9.252 1.00 1.22 H new ATOM 0 HG3 GLU A 47 3.841 -5.218 8.849 1.00 1.22 H new ATOM 702 N THR A 48 1.007 -3.153 5.321 1.00 0.33 N ATOM 703 CA THR A 48 0.609 -1.848 4.790 1.00 0.33 C ATOM 704 C THR A 48 -0.919 -1.815 4.600 1.00 0.31 C ATOM 705 O THR A 48 -1.619 -0.978 5.197 1.00 0.36 O ATOM 706 CB THR A 48 1.290 -1.637 3.398 1.00 0.32 C ATOM 707 OG1 THR A 48 2.711 -1.637 3.529 1.00 0.37 O ATOM 708 CG2 THR A 48 0.847 -0.343 2.730 1.00 0.38 C ATOM 0 H THR A 48 1.694 -3.629 4.736 1.00 0.33 H new ATOM 0 HA THR A 48 0.913 -1.064 5.484 1.00 0.33 H new ATOM 0 HB THR A 48 0.977 -2.469 2.767 1.00 0.32 H new ATOM 0 HG1 THR A 48 3.052 -2.545 3.389 1.00 0.37 H new ATOM 0 HG21 THR A 48 1.347 -0.241 1.767 1.00 0.38 H new ATOM 0 HG22 THR A 48 -0.232 -0.363 2.579 1.00 0.38 H new ATOM 0 HG23 THR A 48 1.109 0.503 3.366 1.00 0.38 H new ATOM 716 N ALA A 49 -1.418 -2.737 3.758 1.00 0.29 N ATOM 717 CA ALA A 49 -2.821 -2.839 3.430 1.00 0.31 C ATOM 718 C ALA A 49 -3.673 -2.922 4.674 1.00 0.29 C ATOM 719 O ALA A 49 -4.578 -2.137 4.827 1.00 0.27 O ATOM 720 CB ALA A 49 -3.072 -4.041 2.529 1.00 0.35 C ATOM 0 H ALA A 49 -0.838 -3.433 3.289 1.00 0.29 H new ATOM 0 HA ALA A 49 -3.104 -1.934 2.893 1.00 0.31 H new ATOM 0 HB1 ALA A 49 -4.134 -4.103 2.292 1.00 0.35 H new ATOM 0 HB2 ALA A 49 -2.500 -3.931 1.608 1.00 0.35 H new ATOM 0 HB3 ALA A 49 -2.761 -4.951 3.042 1.00 0.35 H new ATOM 726 N ALA A 50 -3.299 -3.810 5.596 1.00 0.33 N ATOM 727 CA ALA A 50 -4.060 -4.077 6.832 1.00 0.37 C ATOM 728 C ALA A 50 -4.319 -2.817 7.642 1.00 0.33 C ATOM 729 O ALA A 50 -5.383 -2.659 8.255 1.00 0.34 O ATOM 730 CB ALA A 50 -3.330 -5.100 7.690 1.00 0.47 C ATOM 0 H ALA A 50 -2.453 -4.373 5.511 1.00 0.33 H new ATOM 0 HA ALA A 50 -5.029 -4.473 6.528 1.00 0.37 H new ATOM 0 HB1 ALA A 50 -3.902 -5.288 8.599 1.00 0.47 H new ATOM 0 HB2 ALA A 50 -3.219 -6.030 7.132 1.00 0.47 H new ATOM 0 HB3 ALA A 50 -2.345 -4.716 7.955 1.00 0.47 H new ATOM 736 N ARG A 51 -3.371 -1.921 7.612 1.00 0.34 N ATOM 737 CA ARG A 51 -3.445 -0.686 8.351 1.00 0.36 C ATOM 738 C ARG A 51 -4.476 0.256 7.716 1.00 0.33 C ATOM 739 O ARG A 51 -5.215 0.950 8.408 1.00 0.42 O ATOM 740 CB ARG A 51 -2.051 -0.074 8.395 1.00 0.44 C ATOM 741 CG ARG A 51 -1.904 1.183 9.213 1.00 0.54 C ATOM 742 CD ARG A 51 -0.430 1.475 9.410 1.00 0.88 C ATOM 743 NE ARG A 51 -0.180 2.654 10.231 1.00 1.06 N ATOM 744 CZ ARG A 51 -0.174 2.677 11.575 1.00 1.91 C ATOM 745 NH1 ARG A 51 -0.509 1.592 12.278 1.00 2.92 N ATOM 746 NH2 ARG A 51 0.196 3.777 12.206 1.00 2.00 N ATOM 0 H ARG A 51 -2.515 -2.027 7.068 1.00 0.34 H new ATOM 0 HA ARG A 51 -3.780 -0.867 9.372 1.00 0.36 H new ATOM 0 HB2 ARG A 51 -1.361 -0.821 8.787 1.00 0.44 H new ATOM 0 HB3 ARG A 51 -1.739 0.143 7.373 1.00 0.44 H new ATOM 0 HG2 ARG A 51 -2.389 2.019 8.709 1.00 0.54 H new ATOM 0 HG3 ARG A 51 -2.396 1.064 10.178 1.00 0.54 H new ATOM 0 HD2 ARG A 51 0.046 0.611 9.873 1.00 0.88 H new ATOM 0 HD3 ARG A 51 0.039 1.613 8.436 1.00 0.88 H new ATOM 0 HE ARG A 51 0.005 3.532 9.746 1.00 1.06 H new ATOM 0 HH11 ARG A 51 -0.773 0.733 11.795 1.00 2.92 H new ATOM 0 HH12 ARG A 51 -0.500 1.622 13.298 1.00 2.92 H new ATOM 0 HH21 ARG A 51 0.475 4.601 11.674 1.00 2.00 H new ATOM 0 HH22 ARG A 51 0.203 3.802 13.226 1.00 2.00 H new ATOM 760 N LEU A 52 -4.545 0.245 6.403 1.00 0.28 N ATOM 761 CA LEU A 52 -5.499 1.074 5.687 1.00 0.30 C ATOM 762 C LEU A 52 -6.865 0.392 5.589 1.00 0.30 C ATOM 763 O LEU A 52 -7.900 1.066 5.598 1.00 0.37 O ATOM 764 CB LEU A 52 -4.963 1.459 4.312 1.00 0.31 C ATOM 765 CG LEU A 52 -3.680 2.300 4.322 1.00 0.35 C ATOM 766 CD1 LEU A 52 -3.227 2.590 2.911 1.00 0.41 C ATOM 767 CD2 LEU A 52 -3.894 3.604 5.086 1.00 0.40 C ATOM 0 H LEU A 52 -3.951 -0.330 5.805 1.00 0.28 H new ATOM 0 HA LEU A 52 -5.638 1.993 6.256 1.00 0.30 H new ATOM 0 HB2 LEU A 52 -4.776 0.547 3.744 1.00 0.31 H new ATOM 0 HB3 LEU A 52 -5.737 2.013 3.780 1.00 0.31 H new ATOM 0 HG LEU A 52 -2.903 1.728 4.828 1.00 0.35 H new ATOM 0 HD11 LEU A 52 -2.316 3.187 2.937 1.00 0.41 H new ATOM 0 HD12 LEU A 52 -3.031 1.652 2.392 1.00 0.41 H new ATOM 0 HD13 LEU A 52 -4.007 3.140 2.384 1.00 0.41 H new ATOM 0 HD21 LEU A 52 -2.971 4.185 5.080 1.00 0.40 H new ATOM 0 HD22 LEU A 52 -4.688 4.179 4.609 1.00 0.40 H new ATOM 0 HD23 LEU A 52 -4.176 3.381 6.115 1.00 0.40 H new ATOM 779 N GLU A 53 -6.853 -0.941 5.510 1.00 0.27 N ATOM 780 CA GLU A 53 -8.067 -1.763 5.478 1.00 0.30 C ATOM 781 C GLU A 53 -8.931 -1.463 6.678 1.00 0.33 C ATOM 782 O GLU A 53 -10.080 -1.075 6.535 1.00 0.35 O ATOM 783 CB GLU A 53 -7.730 -3.260 5.500 1.00 0.33 C ATOM 784 CG GLU A 53 -7.056 -3.836 4.274 1.00 0.37 C ATOM 785 CD GLU A 53 -6.845 -5.318 4.443 1.00 0.58 C ATOM 786 OE1 GLU A 53 -7.791 -6.094 4.255 1.00 0.71 O ATOM 787 OE2 GLU A 53 -5.705 -5.736 4.698 1.00 0.91 O ATOM 0 H GLU A 53 -5.992 -1.486 5.466 1.00 0.27 H new ATOM 0 HA GLU A 53 -8.594 -1.523 4.555 1.00 0.30 H new ATOM 0 HB2 GLU A 53 -7.086 -3.449 6.359 1.00 0.33 H new ATOM 0 HB3 GLU A 53 -8.655 -3.812 5.667 1.00 0.33 H new ATOM 0 HG2 GLU A 53 -7.667 -3.647 3.392 1.00 0.37 H new ATOM 0 HG3 GLU A 53 -6.099 -3.341 4.111 1.00 0.37 H new ATOM 794 N SER A 54 -8.361 -1.617 7.856 1.00 0.37 N ATOM 795 CA SER A 54 -9.074 -1.380 9.090 1.00 0.44 C ATOM 796 C SER A 54 -9.480 0.096 9.216 1.00 0.43 C ATOM 797 O SER A 54 -10.577 0.419 9.682 1.00 0.52 O ATOM 798 CB SER A 54 -8.203 -1.829 10.256 1.00 0.54 C ATOM 799 OG SER A 54 -7.825 -3.194 10.081 1.00 1.44 O ATOM 0 H SER A 54 -7.392 -1.910 7.982 1.00 0.37 H new ATOM 0 HA SER A 54 -9.998 -1.959 9.098 1.00 0.44 H new ATOM 0 HB2 SER A 54 -7.314 -1.202 10.320 1.00 0.54 H new ATOM 0 HB3 SER A 54 -8.746 -1.710 11.194 1.00 0.54 H new ATOM 0 HG SER A 54 -7.034 -3.243 9.504 1.00 1.44 H new ATOM 805 N ARG A 55 -8.616 0.970 8.733 1.00 0.44 N ATOM 806 CA ARG A 55 -8.842 2.404 8.784 1.00 0.50 C ATOM 807 C ARG A 55 -10.081 2.817 7.983 1.00 0.50 C ATOM 808 O ARG A 55 -10.913 3.589 8.461 1.00 0.62 O ATOM 809 CB ARG A 55 -7.595 3.142 8.285 1.00 0.59 C ATOM 810 CG ARG A 55 -7.750 4.644 8.146 1.00 0.97 C ATOM 811 CD ARG A 55 -6.440 5.289 7.747 1.00 1.13 C ATOM 812 NE ARG A 55 -6.591 6.718 7.463 1.00 1.24 N ATOM 813 CZ ARG A 55 -6.276 7.694 8.309 1.00 1.64 C ATOM 814 NH1 ARG A 55 -5.967 7.409 9.578 1.00 1.93 N ATOM 815 NH2 ARG A 55 -6.300 8.951 7.900 1.00 2.25 N ATOM 0 H ARG A 55 -7.735 0.705 8.293 1.00 0.44 H new ATOM 0 HA ARG A 55 -9.030 2.681 9.821 1.00 0.50 H new ATOM 0 HB2 ARG A 55 -6.773 2.939 8.971 1.00 0.59 H new ATOM 0 HB3 ARG A 55 -7.311 2.730 7.316 1.00 0.59 H new ATOM 0 HG2 ARG A 55 -8.512 4.867 7.399 1.00 0.97 H new ATOM 0 HG3 ARG A 55 -8.095 5.067 9.090 1.00 0.97 H new ATOM 0 HD2 ARG A 55 -5.712 5.154 8.547 1.00 1.13 H new ATOM 0 HD3 ARG A 55 -6.042 4.785 6.866 1.00 1.13 H new ATOM 0 HE ARG A 55 -6.964 6.983 6.552 1.00 1.24 H new ATOM 0 HH11 ARG A 55 -5.973 6.441 9.899 1.00 1.93 H new ATOM 0 HH12 ARG A 55 -5.726 8.160 10.225 1.00 1.93 H new ATOM 0 HH21 ARG A 55 -6.560 9.169 6.938 1.00 2.25 H new ATOM 0 HH22 ARG A 55 -6.059 9.702 8.546 1.00 2.25 H new ATOM 829 N TYR A 56 -10.203 2.313 6.783 1.00 0.42 N ATOM 830 CA TYR A 56 -11.317 2.677 5.929 1.00 0.44 C ATOM 831 C TYR A 56 -12.449 1.667 5.955 1.00 0.43 C ATOM 832 O TYR A 56 -13.436 1.817 5.242 1.00 0.52 O ATOM 833 CB TYR A 56 -10.830 2.987 4.519 1.00 0.44 C ATOM 834 CG TYR A 56 -9.987 4.219 4.510 1.00 0.49 C ATOM 835 CD1 TYR A 56 -10.559 5.474 4.446 1.00 0.62 C ATOM 836 CD2 TYR A 56 -8.609 4.122 4.497 1.00 0.48 C ATOM 837 CE1 TYR A 56 -9.776 6.598 4.378 1.00 0.71 C ATOM 838 CE2 TYR A 56 -7.821 5.237 4.414 1.00 0.55 C ATOM 839 CZ TYR A 56 -8.460 6.514 4.629 1.00 0.69 C ATOM 840 OH TYR A 56 -7.612 7.588 4.225 1.00 0.77 O ATOM 0 H TYR A 56 -9.548 1.649 6.370 1.00 0.42 H new ATOM 0 HA TYR A 56 -11.754 3.588 6.337 1.00 0.44 H new ATOM 0 HB2 TYR A 56 -10.255 2.145 4.134 1.00 0.44 H new ATOM 0 HB3 TYR A 56 -11.684 3.120 3.855 1.00 0.44 H new ATOM 0 HD1 TYR A 56 -11.635 5.572 4.450 1.00 0.62 H new ATOM 0 HD2 TYR A 56 -8.145 3.148 4.553 1.00 0.48 H new ATOM 0 HE1 TYR A 56 -10.218 7.550 4.123 1.00 0.71 H new ATOM 0 HE2 TYR A 56 -6.765 5.165 4.197 1.00 0.55 H new ATOM 0 HH TYR A 56 -6.684 7.276 4.190 1.00 0.77 H new ATOM 850 N GLY A 57 -12.310 0.664 6.794 1.00 0.38 N ATOM 851 CA GLY A 57 -13.352 -0.326 6.981 1.00 0.41 C ATOM 852 C GLY A 57 -13.536 -1.239 5.788 1.00 0.39 C ATOM 853 O GLY A 57 -14.653 -1.375 5.270 1.00 0.51 O ATOM 0 H GLY A 57 -11.478 0.511 7.363 1.00 0.38 H new ATOM 0 HA2 GLY A 57 -13.116 -0.929 7.858 1.00 0.41 H new ATOM 0 HA3 GLY A 57 -14.293 0.183 7.188 1.00 0.41 H new ATOM 857 N VAL A 58 -12.455 -1.839 5.331 1.00 0.34 N ATOM 858 CA VAL A 58 -12.501 -2.784 4.224 1.00 0.36 C ATOM 859 C VAL A 58 -11.702 -4.025 4.576 1.00 0.39 C ATOM 860 O VAL A 58 -11.100 -4.096 5.658 1.00 0.42 O ATOM 861 CB VAL A 58 -11.994 -2.207 2.853 1.00 0.36 C ATOM 862 CG1 VAL A 58 -12.777 -0.990 2.448 1.00 0.41 C ATOM 863 CG2 VAL A 58 -10.512 -1.871 2.894 1.00 0.34 C ATOM 0 H VAL A 58 -11.521 -1.689 5.712 1.00 0.34 H new ATOM 0 HA VAL A 58 -13.555 -3.021 4.081 1.00 0.36 H new ATOM 0 HB VAL A 58 -12.149 -2.990 2.110 1.00 0.36 H new ATOM 0 HG11 VAL A 58 -12.401 -0.616 1.496 1.00 0.41 H new ATOM 0 HG12 VAL A 58 -13.830 -1.253 2.345 1.00 0.41 H new ATOM 0 HG13 VAL A 58 -12.669 -0.218 3.209 1.00 0.41 H new ATOM 0 HG21 VAL A 58 -10.202 -1.475 1.927 1.00 0.34 H new ATOM 0 HG22 VAL A 58 -10.329 -1.125 3.667 1.00 0.34 H new ATOM 0 HG23 VAL A 58 -9.941 -2.772 3.117 1.00 0.34 H new ATOM 873 N SER A 59 -11.720 -5.003 3.709 1.00 0.43 N ATOM 874 CA SER A 59 -10.948 -6.198 3.861 1.00 0.49 C ATOM 875 C SER A 59 -10.576 -6.719 2.476 1.00 0.45 C ATOM 876 O SER A 59 -11.449 -6.967 1.633 1.00 0.56 O ATOM 877 CB SER A 59 -11.735 -7.237 4.668 1.00 0.67 C ATOM 878 OG SER A 59 -12.043 -6.719 5.967 1.00 1.48 O ATOM 0 H SER A 59 -12.286 -4.986 2.860 1.00 0.43 H new ATOM 0 HA SER A 59 -10.032 -5.990 4.413 1.00 0.49 H new ATOM 0 HB2 SER A 59 -12.655 -7.496 4.144 1.00 0.67 H new ATOM 0 HB3 SER A 59 -11.153 -8.154 4.762 1.00 0.67 H new ATOM 0 HG SER A 59 -11.638 -5.833 6.070 1.00 1.48 H new ATOM 884 N ILE A 60 -9.306 -6.808 2.229 1.00 0.39 N ATOM 885 CA ILE A 60 -8.778 -7.242 0.958 1.00 0.43 C ATOM 886 C ILE A 60 -7.870 -8.438 1.202 1.00 0.35 C ATOM 887 O ILE A 60 -7.094 -8.416 2.149 1.00 0.42 O ATOM 888 CB ILE A 60 -7.954 -6.089 0.287 1.00 0.58 C ATOM 889 CG1 ILE A 60 -8.839 -4.847 0.086 1.00 0.75 C ATOM 890 CG2 ILE A 60 -7.342 -6.536 -1.046 1.00 0.71 C ATOM 891 CD1 ILE A 60 -8.109 -3.651 -0.478 1.00 1.01 C ATOM 0 H ILE A 60 -8.587 -6.578 2.915 1.00 0.39 H new ATOM 0 HA ILE A 60 -9.598 -7.513 0.293 1.00 0.43 H new ATOM 0 HB ILE A 60 -7.133 -5.832 0.956 1.00 0.58 H new ATOM 0 HG12 ILE A 60 -9.661 -5.105 -0.582 1.00 0.75 H new ATOM 0 HG13 ILE A 60 -9.281 -4.571 1.043 1.00 0.75 H new ATOM 0 HG21 ILE A 60 -6.778 -5.711 -1.482 1.00 0.71 H new ATOM 0 HG22 ILE A 60 -6.675 -7.381 -0.875 1.00 0.71 H new ATOM 0 HG23 ILE A 60 -8.137 -6.834 -1.730 1.00 0.71 H new ATOM 0 HD11 ILE A 60 -8.805 -2.819 -0.589 1.00 1.01 H new ATOM 0 HD12 ILE A 60 -7.304 -3.364 0.199 1.00 1.01 H new ATOM 0 HD13 ILE A 60 -7.691 -3.906 -1.452 1.00 1.01 H new ATOM 903 N PRO A 61 -7.986 -9.515 0.391 1.00 0.43 N ATOM 904 CA PRO A 61 -7.126 -10.692 0.517 1.00 0.50 C ATOM 905 C PRO A 61 -5.648 -10.301 0.545 1.00 0.46 C ATOM 906 O PRO A 61 -5.137 -9.683 -0.411 1.00 0.40 O ATOM 907 CB PRO A 61 -7.434 -11.492 -0.753 1.00 0.63 C ATOM 908 CG PRO A 61 -8.820 -11.102 -1.119 1.00 0.74 C ATOM 909 CD PRO A 61 -8.976 -9.668 -0.697 1.00 0.63 C ATOM 0 HA PRO A 61 -7.309 -11.245 1.438 1.00 0.50 H new ATOM 0 HB2 PRO A 61 -6.732 -11.253 -1.551 1.00 0.63 H new ATOM 0 HB3 PRO A 61 -7.359 -12.564 -0.573 1.00 0.63 H new ATOM 0 HG2 PRO A 61 -8.986 -11.213 -2.191 1.00 0.74 H new ATOM 0 HG3 PRO A 61 -9.549 -11.737 -0.616 1.00 0.74 H new ATOM 0 HD2 PRO A 61 -8.775 -8.984 -1.521 1.00 0.63 H new ATOM 0 HD3 PRO A 61 -9.988 -9.460 -0.350 1.00 0.63 H new ATOM 917 N ASP A 62 -4.963 -10.661 1.625 1.00 0.61 N ATOM 918 CA ASP A 62 -3.551 -10.298 1.810 1.00 0.72 C ATOM 919 C ASP A 62 -2.695 -10.969 0.766 1.00 0.66 C ATOM 920 O ASP A 62 -1.624 -10.475 0.415 1.00 0.67 O ATOM 921 CB ASP A 62 -3.024 -10.581 3.236 1.00 1.04 C ATOM 922 CG ASP A 62 -2.841 -12.041 3.584 1.00 1.22 C ATOM 923 OD1 ASP A 62 -3.814 -12.709 3.932 1.00 1.74 O ATOM 924 OD2 ASP A 62 -1.714 -12.563 3.453 1.00 1.73 O ATOM 0 H ASP A 62 -5.359 -11.206 2.391 1.00 0.61 H new ATOM 0 HA ASP A 62 -3.487 -9.217 1.682 1.00 0.72 H new ATOM 0 HB2 ASP A 62 -2.067 -10.074 3.358 1.00 1.04 H new ATOM 0 HB3 ASP A 62 -3.714 -10.138 3.954 1.00 1.04 H new ATOM 929 N ASP A 63 -3.208 -12.076 0.230 1.00 0.68 N ATOM 930 CA ASP A 63 -2.588 -12.761 -0.895 1.00 0.73 C ATOM 931 C ASP A 63 -2.424 -11.777 -2.041 1.00 0.63 C ATOM 932 O ASP A 63 -1.325 -11.582 -2.539 1.00 0.78 O ATOM 933 CB ASP A 63 -3.461 -13.937 -1.361 1.00 0.92 C ATOM 934 CG ASP A 63 -2.893 -14.657 -2.580 1.00 1.41 C ATOM 935 OD1 ASP A 63 -3.164 -14.239 -3.725 1.00 2.17 O ATOM 936 OD2 ASP A 63 -2.175 -15.666 -2.411 1.00 1.81 O ATOM 0 H ASP A 63 -4.063 -12.519 0.565 1.00 0.68 H new ATOM 0 HA ASP A 63 -1.618 -13.148 -0.583 1.00 0.73 H new ATOM 0 HB2 ASP A 63 -3.568 -14.649 -0.543 1.00 0.92 H new ATOM 0 HB3 ASP A 63 -4.460 -13.570 -1.596 1.00 0.92 H new ATOM 941 N VAL A 64 -3.524 -11.094 -2.372 1.00 0.48 N ATOM 942 CA VAL A 64 -3.576 -10.127 -3.468 1.00 0.44 C ATOM 943 C VAL A 64 -2.747 -8.891 -3.121 1.00 0.38 C ATOM 944 O VAL A 64 -2.090 -8.311 -3.984 1.00 0.41 O ATOM 945 CB VAL A 64 -5.043 -9.710 -3.781 1.00 0.50 C ATOM 946 CG1 VAL A 64 -5.113 -8.760 -4.968 1.00 0.57 C ATOM 947 CG2 VAL A 64 -5.896 -10.934 -4.042 1.00 0.58 C ATOM 0 H VAL A 64 -4.411 -11.199 -1.880 1.00 0.48 H new ATOM 0 HA VAL A 64 -3.159 -10.603 -4.356 1.00 0.44 H new ATOM 0 HB VAL A 64 -5.430 -9.185 -2.908 1.00 0.50 H new ATOM 0 HG11 VAL A 64 -6.152 -8.490 -5.157 1.00 0.57 H new ATOM 0 HG12 VAL A 64 -4.539 -7.860 -4.748 1.00 0.57 H new ATOM 0 HG13 VAL A 64 -4.698 -9.248 -5.850 1.00 0.57 H new ATOM 0 HG21 VAL A 64 -6.919 -10.625 -4.259 1.00 0.58 H new ATOM 0 HG22 VAL A 64 -5.494 -11.483 -4.894 1.00 0.58 H new ATOM 0 HG23 VAL A 64 -5.890 -11.576 -3.161 1.00 0.58 H new ATOM 957 N ALA A 65 -2.749 -8.526 -1.842 1.00 0.36 N ATOM 958 CA ALA A 65 -1.958 -7.395 -1.345 1.00 0.36 C ATOM 959 C ALA A 65 -0.484 -7.606 -1.641 1.00 0.38 C ATOM 960 O ALA A 65 0.237 -6.674 -1.959 1.00 0.46 O ATOM 961 CB ALA A 65 -2.149 -7.220 0.146 1.00 0.42 C ATOM 0 H ALA A 65 -3.294 -9.000 -1.122 1.00 0.36 H new ATOM 0 HA ALA A 65 -2.304 -6.496 -1.856 1.00 0.36 H new ATOM 0 HB1 ALA A 65 -1.553 -6.376 0.493 1.00 0.42 H new ATOM 0 HB2 ALA A 65 -3.202 -7.033 0.358 1.00 0.42 H new ATOM 0 HB3 ALA A 65 -1.830 -8.125 0.662 1.00 0.42 H new ATOM 967 N GLY A 66 -0.057 -8.849 -1.563 1.00 0.39 N ATOM 968 CA GLY A 66 1.307 -9.172 -1.837 1.00 0.46 C ATOM 969 C GLY A 66 1.555 -9.476 -3.308 1.00 0.48 C ATOM 970 O GLY A 66 2.673 -9.799 -3.692 1.00 0.77 O ATOM 0 H GLY A 66 -0.643 -9.645 -1.311 1.00 0.39 H new ATOM 0 HA2 GLY A 66 1.942 -8.341 -1.530 1.00 0.46 H new ATOM 0 HA3 GLY A 66 1.599 -10.034 -1.238 1.00 0.46 H new ATOM 974 N ARG A 67 0.519 -9.369 -4.133 1.00 0.36 N ATOM 975 CA ARG A 67 0.645 -9.686 -5.561 1.00 0.41 C ATOM 976 C ARG A 67 0.877 -8.441 -6.390 1.00 0.37 C ATOM 977 O ARG A 67 1.137 -8.533 -7.595 1.00 0.47 O ATOM 978 CB ARG A 67 -0.602 -10.391 -6.123 1.00 0.55 C ATOM 979 CG ARG A 67 -0.980 -11.715 -5.491 1.00 1.14 C ATOM 980 CD ARG A 67 0.189 -12.668 -5.392 1.00 1.95 C ATOM 981 NE ARG A 67 0.707 -12.750 -4.021 1.00 2.92 N ATOM 982 CZ ARG A 67 1.930 -13.168 -3.698 1.00 4.03 C ATOM 983 NH1 ARG A 67 2.864 -13.243 -4.636 1.00 4.35 N ATOM 984 NH2 ARG A 67 2.233 -13.454 -2.437 1.00 5.04 N ATOM 0 H ARG A 67 -0.412 -9.068 -3.846 1.00 0.36 H new ATOM 0 HA ARG A 67 1.502 -10.356 -5.630 1.00 0.41 H new ATOM 0 HB2 ARG A 67 -1.450 -9.713 -6.024 1.00 0.55 H new ATOM 0 HB3 ARG A 67 -0.448 -10.555 -7.190 1.00 0.55 H new ATOM 0 HG2 ARG A 67 -1.383 -11.535 -4.494 1.00 1.14 H new ATOM 0 HG3 ARG A 67 -1.774 -12.179 -6.077 1.00 1.14 H new ATOM 0 HD2 ARG A 67 -0.120 -13.659 -5.724 1.00 1.95 H new ATOM 0 HD3 ARG A 67 0.984 -12.340 -6.062 1.00 1.95 H new ATOM 0 HE ARG A 67 0.087 -12.467 -3.262 1.00 2.92 H new ATOM 0 HH11 ARG A 67 2.644 -12.982 -5.597 1.00 4.35 H new ATOM 0 HH12 ARG A 67 3.803 -13.562 -4.397 1.00 4.35 H new ATOM 0 HH21 ARG A 67 1.527 -13.354 -1.708 1.00 5.04 H new ATOM 0 HH22 ARG A 67 3.172 -13.773 -2.198 1.00 5.04 H new ATOM 998 N VAL A 68 0.774 -7.284 -5.768 1.00 0.37 N ATOM 999 CA VAL A 68 0.916 -6.024 -6.489 1.00 0.38 C ATOM 1000 C VAL A 68 2.338 -5.799 -7.040 1.00 0.42 C ATOM 1001 O VAL A 68 3.241 -6.616 -6.821 1.00 0.75 O ATOM 1002 CB VAL A 68 0.412 -4.798 -5.688 1.00 0.40 C ATOM 1003 CG1 VAL A 68 -1.093 -4.891 -5.472 1.00 0.42 C ATOM 1004 CG2 VAL A 68 1.119 -4.709 -4.351 1.00 0.43 C ATOM 0 H VAL A 68 0.593 -7.184 -4.769 1.00 0.37 H new ATOM 0 HA VAL A 68 0.257 -6.121 -7.352 1.00 0.38 H new ATOM 0 HB VAL A 68 0.634 -3.899 -6.262 1.00 0.40 H new ATOM 0 HG11 VAL A 68 -1.434 -4.023 -4.908 1.00 0.42 H new ATOM 0 HG12 VAL A 68 -1.598 -4.917 -6.437 1.00 0.42 H new ATOM 0 HG13 VAL A 68 -1.325 -5.799 -4.916 1.00 0.42 H new ATOM 0 HG21 VAL A 68 0.752 -3.842 -3.802 1.00 0.43 H new ATOM 0 HG22 VAL A 68 0.922 -5.613 -3.775 1.00 0.43 H new ATOM 0 HG23 VAL A 68 2.192 -4.608 -4.513 1.00 0.43 H new ATOM 1014 N ASP A 69 2.540 -4.696 -7.720 1.00 0.35 N ATOM 1015 CA ASP A 69 3.817 -4.438 -8.383 1.00 0.42 C ATOM 1016 C ASP A 69 4.335 -3.075 -8.018 1.00 0.33 C ATOM 1017 O ASP A 69 5.435 -2.933 -7.478 1.00 0.34 O ATOM 1018 CB ASP A 69 3.645 -4.549 -9.906 1.00 0.62 C ATOM 1019 CG ASP A 69 4.935 -4.342 -10.681 1.00 1.22 C ATOM 1020 OD1 ASP A 69 5.931 -5.068 -10.429 1.00 1.32 O ATOM 1021 OD2 ASP A 69 5.005 -3.385 -11.475 1.00 2.03 O ATOM 0 H ASP A 69 1.845 -3.958 -7.835 1.00 0.35 H new ATOM 0 HA ASP A 69 4.541 -5.182 -8.050 1.00 0.42 H new ATOM 0 HB2 ASP A 69 3.240 -5.532 -10.147 1.00 0.62 H new ATOM 0 HB3 ASP A 69 2.911 -3.813 -10.235 1.00 0.62 H new ATOM 1026 N THR A 70 3.539 -2.089 -8.292 1.00 0.30 N ATOM 1027 CA THR A 70 3.869 -0.738 -7.993 1.00 0.28 C ATOM 1028 C THR A 70 3.005 -0.275 -6.820 1.00 0.26 C ATOM 1029 O THR A 70 1.962 -0.905 -6.530 1.00 0.27 O ATOM 1030 CB THR A 70 3.538 0.141 -9.219 1.00 0.34 C ATOM 1031 OG1 THR A 70 2.149 -0.036 -9.549 1.00 0.44 O ATOM 1032 CG2 THR A 70 4.389 -0.235 -10.424 1.00 0.35 C ATOM 0 H THR A 70 2.628 -2.206 -8.737 1.00 0.30 H new ATOM 0 HA THR A 70 4.927 -0.657 -7.745 1.00 0.28 H new ATOM 0 HB THR A 70 3.751 1.180 -8.968 1.00 0.34 H new ATOM 0 HG1 THR A 70 2.048 -0.086 -10.522 1.00 0.44 H new ATOM 0 HG21 THR A 70 4.128 0.404 -11.267 1.00 0.35 H new ATOM 0 HG22 THR A 70 5.443 -0.103 -10.181 1.00 0.35 H new ATOM 0 HG23 THR A 70 4.206 -1.277 -10.688 1.00 0.35 H new ATOM 1040 N PRO A 71 3.411 0.789 -6.087 1.00 0.26 N ATOM 1041 CA PRO A 71 2.551 1.419 -5.093 1.00 0.26 C ATOM 1042 C PRO A 71 1.276 1.903 -5.765 1.00 0.24 C ATOM 1043 O PRO A 71 0.217 1.938 -5.151 1.00 0.25 O ATOM 1044 CB PRO A 71 3.386 2.596 -4.591 1.00 0.30 C ATOM 1045 CG PRO A 71 4.780 2.154 -4.811 1.00 0.32 C ATOM 1046 CD PRO A 71 4.747 1.401 -6.104 1.00 0.29 C ATOM 0 HA PRO A 71 2.249 0.752 -4.285 1.00 0.26 H new ATOM 0 HB2 PRO A 71 3.163 3.509 -5.143 1.00 0.30 H new ATOM 0 HB3 PRO A 71 3.193 2.804 -3.539 1.00 0.30 H new ATOM 0 HG2 PRO A 71 5.460 3.004 -4.866 1.00 0.32 H new ATOM 0 HG3 PRO A 71 5.127 1.521 -3.994 1.00 0.32 H new ATOM 0 HD2 PRO A 71 4.879 2.062 -6.961 1.00 0.29 H new ATOM 0 HD3 PRO A 71 5.536 0.650 -6.156 1.00 0.29 H new ATOM 1054 N ARG A 72 1.397 2.248 -7.061 1.00 0.24 N ATOM 1055 CA ARG A 72 0.242 2.607 -7.892 1.00 0.27 C ATOM 1056 C ARG A 72 -0.799 1.468 -7.847 1.00 0.23 C ATOM 1057 O ARG A 72 -1.967 1.705 -7.532 1.00 0.27 O ATOM 1058 CB ARG A 72 0.678 2.891 -9.354 1.00 0.36 C ATOM 1059 CG ARG A 72 -0.451 3.325 -10.284 1.00 0.53 C ATOM 1060 CD ARG A 72 0.029 3.581 -11.721 1.00 0.72 C ATOM 1061 NE ARG A 72 1.011 4.692 -11.830 1.00 0.79 N ATOM 1062 CZ ARG A 72 0.771 5.890 -12.429 1.00 1.57 C ATOM 1063 NH1 ARG A 72 -0.401 6.143 -12.990 1.00 2.55 N ATOM 1064 NH2 ARG A 72 1.733 6.792 -12.514 1.00 1.67 N ATOM 0 H ARG A 72 2.290 2.284 -7.553 1.00 0.24 H new ATOM 0 HA ARG A 72 -0.207 3.518 -7.497 1.00 0.27 H new ATOM 0 HB2 ARG A 72 1.443 3.668 -9.346 1.00 0.36 H new ATOM 0 HB3 ARG A 72 1.141 1.992 -9.762 1.00 0.36 H new ATOM 0 HG2 ARG A 72 -1.223 2.556 -10.295 1.00 0.53 H new ATOM 0 HG3 ARG A 72 -0.911 4.232 -9.892 1.00 0.53 H new ATOM 0 HD2 ARG A 72 0.479 2.669 -12.113 1.00 0.72 H new ATOM 0 HD3 ARG A 72 -0.833 3.806 -12.349 1.00 0.72 H new ATOM 0 HE ARG A 72 1.935 4.545 -11.425 1.00 0.79 H new ATOM 0 HH11 ARG A 72 -1.136 5.436 -12.976 1.00 2.55 H new ATOM 0 HH12 ARG A 72 -0.569 7.045 -13.436 1.00 2.55 H new ATOM 0 HH21 ARG A 72 2.656 6.590 -12.130 1.00 1.67 H new ATOM 0 HH22 ARG A 72 1.552 7.690 -12.963 1.00 1.67 H new ATOM 1078 N GLU A 73 -0.341 0.231 -8.110 1.00 0.21 N ATOM 1079 CA GLU A 73 -1.195 -0.971 -8.054 1.00 0.24 C ATOM 1080 C GLU A 73 -1.849 -1.144 -6.691 1.00 0.21 C ATOM 1081 O GLU A 73 -3.040 -1.448 -6.602 1.00 0.24 O ATOM 1082 CB GLU A 73 -0.397 -2.244 -8.366 1.00 0.32 C ATOM 1083 CG GLU A 73 0.060 -2.378 -9.797 1.00 0.44 C ATOM 1084 CD GLU A 73 -1.093 -2.334 -10.752 1.00 1.27 C ATOM 1085 OE1 GLU A 73 -1.933 -3.257 -10.729 1.00 1.49 O ATOM 1086 OE2 GLU A 73 -1.185 -1.378 -11.536 1.00 2.08 O ATOM 0 H GLU A 73 0.627 0.036 -8.366 1.00 0.21 H new ATOM 0 HA GLU A 73 -1.967 -0.823 -8.809 1.00 0.24 H new ATOM 0 HB2 GLU A 73 0.478 -2.274 -7.717 1.00 0.32 H new ATOM 0 HB3 GLU A 73 -1.010 -3.109 -8.114 1.00 0.32 H new ATOM 0 HG2 GLU A 73 0.759 -1.575 -10.033 1.00 0.44 H new ATOM 0 HG3 GLU A 73 0.600 -3.317 -9.921 1.00 0.44 H new ATOM 1093 N LEU A 74 -1.065 -0.951 -5.640 1.00 0.19 N ATOM 1094 CA LEU A 74 -1.545 -1.113 -4.269 1.00 0.21 C ATOM 1095 C LEU A 74 -2.622 -0.055 -3.982 1.00 0.19 C ATOM 1096 O LEU A 74 -3.666 -0.355 -3.388 1.00 0.20 O ATOM 1097 CB LEU A 74 -0.334 -1.023 -3.283 1.00 0.25 C ATOM 1098 CG LEU A 74 -0.530 -1.453 -1.794 1.00 0.33 C ATOM 1099 CD1 LEU A 74 -1.393 -0.484 -1.002 1.00 1.07 C ATOM 1100 CD2 LEU A 74 -1.097 -2.867 -1.707 1.00 0.88 C ATOM 0 H LEU A 74 -0.084 -0.679 -5.709 1.00 0.19 H new ATOM 0 HA LEU A 74 -2.004 -2.092 -4.131 1.00 0.21 H new ATOM 0 HB2 LEU A 74 0.471 -1.630 -3.696 1.00 0.25 H new ATOM 0 HB3 LEU A 74 0.013 0.010 -3.283 1.00 0.25 H new ATOM 0 HG LEU A 74 0.460 -1.436 -1.338 1.00 0.33 H new ATOM 0 HD11 LEU A 74 -1.491 -0.839 0.024 1.00 1.07 H new ATOM 0 HD12 LEU A 74 -0.927 0.502 -1.002 1.00 1.07 H new ATOM 0 HD13 LEU A 74 -2.380 -0.419 -1.459 1.00 1.07 H new ATOM 0 HD21 LEU A 74 -1.225 -3.144 -0.661 1.00 0.88 H new ATOM 0 HD22 LEU A 74 -2.062 -2.904 -2.212 1.00 0.88 H new ATOM 0 HD23 LEU A 74 -0.410 -3.565 -2.186 1.00 0.88 H new ATOM 1112 N LEU A 75 -2.374 1.159 -4.452 1.00 0.19 N ATOM 1113 CA LEU A 75 -3.302 2.265 -4.304 1.00 0.21 C ATOM 1114 C LEU A 75 -4.619 1.928 -4.999 1.00 0.20 C ATOM 1115 O LEU A 75 -5.693 2.048 -4.406 1.00 0.24 O ATOM 1116 CB LEU A 75 -2.691 3.544 -4.900 1.00 0.24 C ATOM 1117 CG LEU A 75 -3.495 4.831 -4.725 1.00 0.29 C ATOM 1118 CD1 LEU A 75 -3.679 5.135 -3.255 1.00 0.32 C ATOM 1119 CD2 LEU A 75 -2.808 5.994 -5.425 1.00 0.37 C ATOM 0 H LEU A 75 -1.518 1.403 -4.949 1.00 0.19 H new ATOM 0 HA LEU A 75 -3.497 2.434 -3.245 1.00 0.21 H new ATOM 0 HB2 LEU A 75 -1.708 3.693 -4.453 1.00 0.24 H new ATOM 0 HB3 LEU A 75 -2.535 3.382 -5.967 1.00 0.24 H new ATOM 0 HG LEU A 75 -4.475 4.690 -5.180 1.00 0.29 H new ATOM 0 HD11 LEU A 75 -4.253 6.055 -3.143 1.00 0.32 H new ATOM 0 HD12 LEU A 75 -4.213 4.313 -2.778 1.00 0.32 H new ATOM 0 HD13 LEU A 75 -2.704 5.257 -2.784 1.00 0.32 H new ATOM 0 HD21 LEU A 75 -3.397 6.901 -5.288 1.00 0.37 H new ATOM 0 HD22 LEU A 75 -1.815 6.139 -5.000 1.00 0.37 H new ATOM 0 HD23 LEU A 75 -2.719 5.777 -6.489 1.00 0.37 H new ATOM 1131 N ASP A 76 -4.517 1.454 -6.241 1.00 0.21 N ATOM 1132 CA ASP A 76 -5.691 1.053 -7.029 1.00 0.25 C ATOM 1133 C ASP A 76 -6.452 -0.066 -6.362 1.00 0.23 C ATOM 1134 O ASP A 76 -7.681 -0.066 -6.351 1.00 0.25 O ATOM 1135 CB ASP A 76 -5.325 0.628 -8.463 1.00 0.34 C ATOM 1136 CG ASP A 76 -5.063 1.782 -9.391 1.00 0.65 C ATOM 1137 OD1 ASP A 76 -6.028 2.466 -9.795 1.00 0.72 O ATOM 1138 OD2 ASP A 76 -3.904 2.025 -9.766 1.00 1.07 O ATOM 0 H ASP A 76 -3.629 1.337 -6.729 1.00 0.21 H new ATOM 0 HA ASP A 76 -6.324 1.939 -7.085 1.00 0.25 H new ATOM 0 HB2 ASP A 76 -4.439 -0.007 -8.429 1.00 0.34 H new ATOM 0 HB3 ASP A 76 -6.135 0.023 -8.870 1.00 0.34 H new ATOM 1143 N LEU A 77 -5.722 -1.004 -5.791 1.00 0.21 N ATOM 1144 CA LEU A 77 -6.305 -2.166 -5.134 1.00 0.23 C ATOM 1145 C LEU A 77 -7.214 -1.749 -3.985 1.00 0.26 C ATOM 1146 O LEU A 77 -8.378 -2.181 -3.905 1.00 0.31 O ATOM 1147 CB LEU A 77 -5.203 -3.107 -4.628 1.00 0.23 C ATOM 1148 CG LEU A 77 -5.671 -4.390 -3.936 1.00 0.30 C ATOM 1149 CD1 LEU A 77 -6.485 -5.254 -4.889 1.00 0.37 C ATOM 1150 CD2 LEU A 77 -4.483 -5.162 -3.388 1.00 0.32 C ATOM 0 H LEU A 77 -4.702 -0.985 -5.768 1.00 0.21 H new ATOM 0 HA LEU A 77 -6.910 -2.698 -5.868 1.00 0.23 H new ATOM 0 HB2 LEU A 77 -4.575 -3.385 -5.475 1.00 0.23 H new ATOM 0 HB3 LEU A 77 -4.573 -2.553 -3.932 1.00 0.23 H new ATOM 0 HG LEU A 77 -6.315 -4.113 -3.101 1.00 0.30 H new ATOM 0 HD11 LEU A 77 -6.806 -6.160 -4.375 1.00 0.37 H new ATOM 0 HD12 LEU A 77 -7.360 -4.699 -5.226 1.00 0.37 H new ATOM 0 HD13 LEU A 77 -5.872 -5.523 -5.749 1.00 0.37 H new ATOM 0 HD21 LEU A 77 -4.834 -6.071 -2.899 1.00 0.32 H new ATOM 0 HD22 LEU A 77 -3.812 -5.425 -4.205 1.00 0.32 H new ATOM 0 HD23 LEU A 77 -3.950 -4.544 -2.665 1.00 0.32 H new ATOM 1162 N ILE A 78 -6.706 -0.895 -3.118 1.00 0.26 N ATOM 1163 CA ILE A 78 -7.484 -0.461 -1.986 1.00 0.29 C ATOM 1164 C ILE A 78 -8.568 0.516 -2.416 1.00 0.29 C ATOM 1165 O ILE A 78 -9.702 0.393 -1.988 1.00 0.37 O ATOM 1166 CB ILE A 78 -6.619 0.133 -0.841 1.00 0.31 C ATOM 1167 CG1 ILE A 78 -5.587 -0.900 -0.361 1.00 0.31 C ATOM 1168 CG2 ILE A 78 -7.513 0.571 0.330 1.00 0.35 C ATOM 1169 CD1 ILE A 78 -4.724 -0.425 0.793 1.00 0.34 C ATOM 0 H ILE A 78 -5.770 -0.495 -3.178 1.00 0.26 H new ATOM 0 HA ILE A 78 -7.958 -1.353 -1.577 1.00 0.29 H new ATOM 0 HB ILE A 78 -6.089 1.006 -1.223 1.00 0.31 H new ATOM 0 HG12 ILE A 78 -6.111 -1.807 -0.059 1.00 0.31 H new ATOM 0 HG13 ILE A 78 -4.941 -1.168 -1.197 1.00 0.31 H new ATOM 0 HG21 ILE A 78 -6.894 0.985 1.125 1.00 0.35 H new ATOM 0 HG22 ILE A 78 -8.217 1.329 -0.014 1.00 0.35 H new ATOM 0 HG23 ILE A 78 -8.063 -0.290 0.710 1.00 0.35 H new ATOM 0 HD11 ILE A 78 -4.023 -1.212 1.071 1.00 0.34 H new ATOM 0 HD12 ILE A 78 -4.170 0.464 0.491 1.00 0.34 H new ATOM 0 HD13 ILE A 78 -5.358 -0.185 1.647 1.00 0.34 H new ATOM 1181 N ASN A 79 -8.240 1.448 -3.304 1.00 0.27 N ATOM 1182 CA ASN A 79 -9.236 2.434 -3.765 1.00 0.32 C ATOM 1183 C ASN A 79 -10.389 1.800 -4.493 1.00 0.31 C ATOM 1184 O ASN A 79 -11.506 2.302 -4.446 1.00 0.37 O ATOM 1185 CB ASN A 79 -8.637 3.570 -4.590 1.00 0.44 C ATOM 1186 CG ASN A 79 -7.824 4.503 -3.741 1.00 0.71 C ATOM 1187 OD1 ASN A 79 -8.053 4.608 -2.560 1.00 1.53 O ATOM 1188 ND2 ASN A 79 -6.919 5.220 -4.335 1.00 0.89 N ATOM 0 H ASN A 79 -7.313 1.549 -3.718 1.00 0.27 H new ATOM 0 HA ASN A 79 -9.623 2.879 -2.848 1.00 0.32 H new ATOM 0 HB2 ASN A 79 -8.009 3.155 -5.379 1.00 0.44 H new ATOM 0 HB3 ASN A 79 -9.437 4.126 -5.079 1.00 0.44 H new ATOM 0 HD21 ASN A 79 -6.375 5.898 -3.802 1.00 0.89 H new ATOM 0 HD22 ASN A 79 -6.752 5.105 -5.335 1.00 0.89 H new ATOM 1195 N GLY A 80 -10.126 0.689 -5.144 1.00 0.32 N ATOM 1196 CA GLY A 80 -11.188 -0.051 -5.796 1.00 0.39 C ATOM 1197 C GLY A 80 -12.163 -0.585 -4.772 1.00 0.42 C ATOM 1198 O GLY A 80 -13.375 -0.586 -4.983 1.00 0.47 O ATOM 0 H GLY A 80 -9.196 0.280 -5.237 1.00 0.32 H new ATOM 0 HA2 GLY A 80 -11.710 0.595 -6.502 1.00 0.39 H new ATOM 0 HA3 GLY A 80 -10.766 -0.876 -6.370 1.00 0.39 H new ATOM 1202 N ALA A 81 -11.626 -0.978 -3.631 1.00 0.44 N ATOM 1203 CA ALA A 81 -12.420 -1.482 -2.539 1.00 0.51 C ATOM 1204 C ALA A 81 -13.121 -0.335 -1.835 1.00 0.52 C ATOM 1205 O ALA A 81 -14.242 -0.470 -1.389 1.00 0.65 O ATOM 1206 CB ALA A 81 -11.552 -2.254 -1.556 1.00 0.56 C ATOM 0 H ALA A 81 -10.624 -0.954 -3.441 1.00 0.44 H new ATOM 0 HA ALA A 81 -13.171 -2.163 -2.940 1.00 0.51 H new ATOM 0 HB1 ALA A 81 -12.170 -2.626 -0.739 1.00 0.56 H new ATOM 0 HB2 ALA A 81 -11.082 -3.094 -2.067 1.00 0.56 H new ATOM 0 HB3 ALA A 81 -10.781 -1.595 -1.156 1.00 0.56 H new ATOM 1212 N LEU A 82 -12.454 0.807 -1.776 1.00 0.46 N ATOM 1213 CA LEU A 82 -12.987 2.005 -1.126 1.00 0.54 C ATOM 1214 C LEU A 82 -14.092 2.638 -1.957 1.00 0.62 C ATOM 1215 O LEU A 82 -14.929 3.384 -1.443 1.00 0.84 O ATOM 1216 CB LEU A 82 -11.876 3.019 -0.879 1.00 0.55 C ATOM 1217 CG LEU A 82 -10.716 2.549 -0.010 1.00 0.58 C ATOM 1218 CD1 LEU A 82 -9.734 3.673 0.222 1.00 1.24 C ATOM 1219 CD2 LEU A 82 -11.218 2.000 1.300 1.00 1.03 C ATOM 0 H LEU A 82 -11.525 0.935 -2.177 1.00 0.46 H new ATOM 0 HA LEU A 82 -13.410 1.701 -0.169 1.00 0.54 H new ATOM 0 HB2 LEU A 82 -11.476 3.331 -1.844 1.00 0.55 H new ATOM 0 HB3 LEU A 82 -12.315 3.902 -0.415 1.00 0.55 H new ATOM 0 HG LEU A 82 -10.198 1.748 -0.537 1.00 0.58 H new ATOM 0 HD11 LEU A 82 -8.913 3.317 0.845 1.00 1.24 H new ATOM 0 HD12 LEU A 82 -9.341 4.016 -0.735 1.00 1.24 H new ATOM 0 HD13 LEU A 82 -10.238 4.499 0.724 1.00 1.24 H new ATOM 0 HD21 LEU A 82 -10.373 1.670 1.904 1.00 1.03 H new ATOM 0 HD22 LEU A 82 -11.765 2.777 1.834 1.00 1.03 H new ATOM 0 HD23 LEU A 82 -11.880 1.155 1.111 1.00 1.03 H new ATOM 1231 N ALA A 83 -14.083 2.347 -3.242 1.00 0.53 N ATOM 1232 CA ALA A 83 -15.106 2.824 -4.149 1.00 0.66 C ATOM 1233 C ALA A 83 -16.402 2.058 -3.918 1.00 0.86 C ATOM 1234 O ALA A 83 -17.489 2.521 -4.254 1.00 1.05 O ATOM 1235 CB ALA A 83 -14.640 2.669 -5.585 1.00 0.64 C ATOM 0 H ALA A 83 -13.366 1.773 -3.686 1.00 0.53 H new ATOM 0 HA ALA A 83 -15.290 3.881 -3.959 1.00 0.66 H new ATOM 0 HB1 ALA A 83 -15.416 3.030 -6.260 1.00 0.64 H new ATOM 0 HB2 ALA A 83 -13.729 3.248 -5.736 1.00 0.64 H new ATOM 0 HB3 ALA A 83 -14.440 1.617 -5.791 1.00 0.64 H new ATOM 1241 N GLU A 84 -16.272 0.889 -3.342 1.00 0.92 N ATOM 1242 CA GLU A 84 -17.403 0.073 -3.013 1.00 1.18 C ATOM 1243 C GLU A 84 -17.734 0.315 -1.538 1.00 1.28 C ATOM 1244 O GLU A 84 -18.763 0.913 -1.211 1.00 1.63 O ATOM 1245 CB GLU A 84 -17.066 -1.402 -3.266 1.00 1.30 C ATOM 1246 CG GLU A 84 -18.251 -2.344 -3.194 1.00 1.61 C ATOM 1247 CD GLU A 84 -19.275 -2.041 -4.254 1.00 2.08 C ATOM 1248 OE1 GLU A 84 -19.001 -2.286 -5.452 1.00 2.66 O ATOM 1249 OE2 GLU A 84 -20.380 -1.554 -3.913 1.00 2.42 O ATOM 0 H GLU A 84 -15.373 0.479 -3.089 1.00 0.92 H new ATOM 0 HA GLU A 84 -18.264 0.327 -3.631 1.00 1.18 H new ATOM 0 HB2 GLU A 84 -16.607 -1.492 -4.251 1.00 1.30 H new ATOM 0 HB3 GLU A 84 -16.321 -1.721 -2.537 1.00 1.30 H new ATOM 0 HG2 GLU A 84 -17.905 -3.371 -3.307 1.00 1.61 H new ATOM 0 HG3 GLU A 84 -18.714 -2.270 -2.210 1.00 1.61 H new ATOM 1256 N ALA A 85 -16.797 -0.078 -0.678 1.00 1.13 N ATOM 1257 CA ALA A 85 -16.869 0.054 0.772 1.00 1.33 C ATOM 1258 C ALA A 85 -18.152 -0.526 1.349 1.00 1.71 C ATOM 1259 O ALA A 85 -19.093 0.213 1.699 1.00 2.30 O ATOM 1260 CB ALA A 85 -16.630 1.493 1.231 1.00 1.30 C ATOM 0 H ALA A 85 -15.930 -0.516 -0.988 1.00 1.13 H new ATOM 0 HA ALA A 85 -16.054 -0.546 1.175 1.00 1.33 H new ATOM 0 HB1 ALA A 85 -16.693 1.543 2.318 1.00 1.30 H new ATOM 0 HB2 ALA A 85 -15.640 1.818 0.909 1.00 1.30 H new ATOM 0 HB3 ALA A 85 -17.386 2.145 0.793 1.00 1.30 H new ATOM 1266 N ALA A 86 -18.216 -1.827 1.388 1.00 2.12 N ATOM 1267 CA ALA A 86 -19.359 -2.530 1.915 1.00 2.78 C ATOM 1268 C ALA A 86 -18.896 -3.678 2.797 1.00 3.16 C ATOM 1269 O ALA A 86 -18.808 -3.493 4.023 1.00 3.59 O ATOM 1270 CB ALA A 86 -20.245 -3.033 0.782 1.00 3.57 C ATOM 1271 OXT ALA A 86 -18.579 -4.760 2.271 1.00 3.56 O ATOM 0 H ALA A 86 -17.471 -2.438 1.053 1.00 2.12 H new ATOM 0 HA ALA A 86 -19.951 -1.844 2.522 1.00 2.78 H new ATOM 0 HB1 ALA A 86 -21.103 -3.561 1.198 1.00 3.57 H new ATOM 0 HB2 ALA A 86 -20.592 -2.187 0.189 1.00 3.57 H new ATOM 0 HB3 ALA A 86 -19.674 -3.711 0.147 1.00 3.57 H new