USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 470 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 31 HIS : no HD1:sc= 0 X(o=0,f=0.43) USER MOD Set 1.2: A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot -166:sc= 0.552 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 174:sc= 1.23 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 179:sc= 0 (180deg=-0.0026) USER MOD Single : A 32 ASN : amide:sc= -0.408 K(o=-0.41,f=-3!) USER MOD Single : A 39 MET CE :methyl -157:sc= -0.355 (180deg=-1.73) USER MOD Single : A 43 ASN : amide:sc= 1.13 K(o=1.1,f=-7.7!) USER MOD Single : A 46 THR OG1 : rot -41:sc=0.000227 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 32 N ARG A 3 -8.653 -5.891 -7.456 1.00 0.00 N ATOM 33 CA ARG A 3 -7.518 -6.315 -6.652 1.00 0.00 C ATOM 34 C ARG A 3 -7.245 -5.189 -5.666 1.00 0.00 C ATOM 35 O ARG A 3 -7.135 -4.028 -6.076 1.00 0.00 O ATOM 36 CB ARG A 3 -6.322 -6.583 -7.582 1.00 0.00 C ATOM 37 CG ARG A 3 -5.327 -7.635 -7.079 1.00 0.00 C ATOM 38 CD ARG A 3 -4.725 -7.394 -5.681 1.00 0.00 C ATOM 39 NE ARG A 3 -5.430 -8.095 -4.600 1.00 0.00 N ATOM 40 CZ ARG A 3 -5.455 -9.412 -4.405 1.00 0.00 C ATOM 41 NH1 ARG A 3 -4.758 -10.236 -5.177 1.00 0.00 N ATOM 42 NH2 ARG A 3 -6.197 -9.897 -3.417 1.00 0.00 N ATOM 0 HA ARG A 3 -7.708 -7.238 -6.104 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.701 -6.900 -8.553 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.787 -5.646 -7.739 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -5.827 -8.603 -7.074 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -4.509 -7.703 -7.796 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -3.682 -7.710 -5.686 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -4.733 -6.324 -5.472 1.00 0.00 H new ATOM 0 HE ARG A 3 -5.949 -7.519 -3.937 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -4.189 -9.864 -5.937 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -4.791 -11.242 -5.010 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -6.734 -9.264 -2.824 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -6.230 -10.903 -3.250 1.00 0.00 H new ATOM 56 N ARG A 4 -7.209 -5.489 -4.369 1.00 0.00 N ATOM 57 CA ARG A 4 -6.826 -4.567 -3.298 1.00 0.00 C ATOM 58 C ARG A 4 -6.017 -5.361 -2.282 1.00 0.00 C ATOM 59 O ARG A 4 -6.053 -6.590 -2.319 1.00 0.00 O ATOM 60 CB ARG A 4 -8.080 -3.936 -2.653 1.00 0.00 C ATOM 61 CG ARG A 4 -8.841 -3.097 -3.686 1.00 0.00 C ATOM 62 CD ARG A 4 -9.996 -2.268 -3.138 1.00 0.00 C ATOM 63 NE ARG A 4 -10.858 -1.803 -4.239 1.00 0.00 N ATOM 64 CZ ARG A 4 -12.125 -1.401 -4.129 1.00 0.00 C ATOM 65 NH1 ARG A 4 -12.789 -1.498 -2.987 1.00 0.00 N ATOM 66 NH2 ARG A 4 -12.735 -0.861 -5.177 1.00 0.00 N ATOM 0 H ARG A 4 -7.455 -6.416 -4.021 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.226 -3.745 -3.689 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.729 -4.719 -2.260 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.788 -3.311 -1.809 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.135 -2.425 -4.174 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.229 -3.765 -4.455 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -10.580 -2.864 -2.437 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -9.608 -1.413 -2.584 1.00 0.00 H new ATOM 0 HE ARG A 4 -10.447 -1.787 -5.173 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -12.332 -1.888 -2.163 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -13.757 -1.183 -2.932 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -12.235 -0.756 -6.060 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -13.704 -0.552 -5.100 1.00 0.00 H new ATOM 80 N VAL A 5 -5.336 -4.684 -1.367 1.00 0.00 N ATOM 81 CA VAL A 5 -4.690 -5.310 -0.220 1.00 0.00 C ATOM 82 C VAL A 5 -4.990 -4.455 1.011 1.00 0.00 C ATOM 83 O VAL A 5 -5.375 -3.284 0.899 1.00 0.00 O ATOM 84 CB VAL A 5 -3.175 -5.536 -0.433 1.00 0.00 C ATOM 85 CG1 VAL A 5 -2.872 -6.851 -1.166 1.00 0.00 C ATOM 86 CG2 VAL A 5 -2.484 -4.347 -1.113 1.00 0.00 C ATOM 0 H VAL A 5 -5.215 -3.672 -1.401 1.00 0.00 H new ATOM 0 HA VAL A 5 -5.095 -6.312 -0.078 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.751 -5.619 0.568 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -1.794 -6.959 -1.289 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.257 -7.689 -0.584 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.350 -6.840 -2.146 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.423 -4.564 -1.236 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.934 -4.175 -2.091 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -2.603 -3.456 -0.497 1.00 0.00 H new ATOM 96 N ARG A 6 -4.820 -5.019 2.204 1.00 0.00 N ATOM 97 CA ARG A 6 -5.004 -4.339 3.485 1.00 0.00 C ATOM 98 C ARG A 6 -3.700 -4.500 4.259 1.00 0.00 C ATOM 99 O ARG A 6 -3.075 -5.549 4.153 1.00 0.00 O ATOM 100 CB ARG A 6 -6.263 -4.919 4.160 1.00 0.00 C ATOM 101 CG ARG A 6 -6.425 -4.579 5.644 1.00 0.00 C ATOM 102 CD ARG A 6 -7.883 -4.742 6.111 1.00 0.00 C ATOM 103 NE ARG A 6 -8.708 -3.558 5.790 1.00 0.00 N ATOM 104 CZ ARG A 6 -8.599 -2.341 6.351 1.00 0.00 C ATOM 105 NH1 ARG A 6 -7.881 -2.150 7.450 1.00 0.00 N ATOM 106 NH2 ARG A 6 -9.191 -1.299 5.772 1.00 0.00 N ATOM 0 H ARG A 6 -4.541 -5.994 2.310 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.190 -3.268 3.407 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.141 -4.559 3.624 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.246 -6.004 4.052 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.779 -5.225 6.238 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.099 -3.554 5.820 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.317 -5.624 5.640 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.901 -4.914 7.187 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.427 -3.675 5.076 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.398 -2.935 7.886 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.812 -1.218 7.859 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.722 -1.428 4.910 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.114 -0.372 6.190 1.00 0.00 H new ATOM 120 N ALA A 7 -3.240 -3.469 4.975 1.00 0.00 N ATOM 121 CA ALA A 7 -2.016 -3.601 5.762 1.00 0.00 C ATOM 122 C ALA A 7 -2.327 -4.451 6.991 1.00 0.00 C ATOM 123 O ALA A 7 -3.473 -4.452 7.445 1.00 0.00 O ATOM 124 CB ALA A 7 -1.516 -2.210 6.177 1.00 0.00 C ATOM 0 H ALA A 7 -3.687 -2.554 5.025 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.233 -4.082 5.175 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.603 -2.312 6.764 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.311 -1.616 5.286 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.279 -1.713 6.776 1.00 0.00 H new ATOM 130 N ILE A 8 -1.319 -5.068 7.601 1.00 0.00 N ATOM 131 CA ILE A 8 -1.446 -5.622 8.951 1.00 0.00 C ATOM 132 C ILE A 8 -0.322 -5.132 9.875 1.00 0.00 C ATOM 133 O ILE A 8 -0.286 -5.519 11.043 1.00 0.00 O ATOM 134 CB ILE A 8 -1.647 -7.158 8.946 1.00 0.00 C ATOM 135 CG1 ILE A 8 -0.424 -7.966 8.456 1.00 0.00 C ATOM 136 CG2 ILE A 8 -2.944 -7.555 8.213 1.00 0.00 C ATOM 137 CD1 ILE A 8 -0.378 -8.262 6.957 1.00 0.00 C ATOM 0 H ILE A 8 -0.399 -5.199 7.181 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.367 -5.229 9.383 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.753 -7.439 9.994 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.480 -7.421 8.727 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.399 -8.913 8.995 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.053 -8.639 8.229 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.798 -7.097 8.711 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.898 -7.210 7.180 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.521 -8.833 6.726 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.257 -8.840 6.673 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -0.365 -7.324 6.401 1.00 0.00 H new ATOM 149 N LEU A 9 0.563 -4.248 9.404 1.00 0.00 N ATOM 150 CA LEU A 9 1.650 -3.621 10.160 1.00 0.00 C ATOM 151 C LEU A 9 1.859 -2.202 9.602 1.00 0.00 C ATOM 152 O LEU A 9 1.400 -1.921 8.495 1.00 0.00 O ATOM 153 CB LEU A 9 2.928 -4.473 9.998 1.00 0.00 C ATOM 154 CG LEU A 9 3.100 -5.582 11.057 1.00 0.00 C ATOM 155 CD1 LEU A 9 4.131 -6.613 10.594 1.00 0.00 C ATOM 156 CD2 LEU A 9 3.545 -5.018 12.413 1.00 0.00 C ATOM 0 H LEU A 9 0.538 -3.934 8.434 1.00 0.00 H new ATOM 0 HA LEU A 9 1.411 -3.559 11.222 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.920 -4.931 9.009 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.795 -3.814 10.037 1.00 0.00 H new ATOM 0 HG LEU A 9 2.125 -6.054 11.177 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.238 -7.387 11.354 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.799 -7.066 9.660 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.092 -6.122 10.438 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.654 -5.833 13.128 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.501 -4.506 12.298 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.797 -4.313 12.777 1.00 0.00 H new ATOM 168 N PRO A 10 2.505 -1.301 10.359 1.00 0.00 N ATOM 169 CA PRO A 10 2.822 0.063 9.939 1.00 0.00 C ATOM 170 C PRO A 10 4.109 0.115 9.103 1.00 0.00 C ATOM 171 O PRO A 10 4.909 -0.827 9.126 1.00 0.00 O ATOM 172 CB PRO A 10 3.005 0.820 11.259 1.00 0.00 C ATOM 173 CG PRO A 10 3.631 -0.240 12.163 1.00 0.00 C ATOM 174 CD PRO A 10 2.971 -1.532 11.716 1.00 0.00 C ATOM 0 HA PRO A 10 2.044 0.488 9.305 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.653 1.688 11.142 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.056 1.182 11.655 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.713 -0.281 12.042 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.436 -0.034 13.215 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.677 -2.362 11.749 1.00 0.00 H new ATOM 0 HD3 PRO A 10 2.142 -1.793 12.373 1.00 0.00 H new ATOM 182 N TYR A 11 4.342 1.238 8.415 1.00 0.00 N ATOM 183 CA TYR A 11 5.530 1.467 7.605 1.00 0.00 C ATOM 184 C TYR A 11 5.777 2.970 7.426 1.00 0.00 C ATOM 185 O TYR A 11 4.886 3.696 6.969 1.00 0.00 O ATOM 186 CB TYR A 11 5.330 0.795 6.244 1.00 0.00 C ATOM 187 CG TYR A 11 6.572 0.768 5.383 1.00 0.00 C ATOM 188 CD1 TYR A 11 7.550 -0.223 5.584 1.00 0.00 C ATOM 189 CD2 TYR A 11 6.739 1.723 4.366 1.00 0.00 C ATOM 190 CE1 TYR A 11 8.691 -0.267 4.765 1.00 0.00 C ATOM 191 CE2 TYR A 11 7.871 1.677 3.537 1.00 0.00 C ATOM 192 CZ TYR A 11 8.857 0.684 3.731 1.00 0.00 C ATOM 193 OH TYR A 11 9.942 0.622 2.915 1.00 0.00 O ATOM 0 H TYR A 11 3.693 2.025 8.410 1.00 0.00 H new ATOM 0 HA TYR A 11 6.401 1.041 8.103 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.988 -0.228 6.402 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.538 1.316 5.706 1.00 0.00 H new ATOM 0 HD1 TYR A 11 7.423 -0.952 6.370 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.996 2.493 4.222 1.00 0.00 H new ATOM 0 HE1 TYR A 11 9.441 -1.027 4.925 1.00 0.00 H new ATOM 0 HE2 TYR A 11 7.989 2.404 2.747 1.00 0.00 H new ATOM 0 HH TYR A 11 10.022 1.460 2.413 1.00 0.00 H new ATOM 203 N THR A 12 6.973 3.458 7.767 1.00 0.00 N ATOM 204 CA THR A 12 7.374 4.815 7.411 1.00 0.00 C ATOM 205 C THR A 12 7.893 4.813 5.970 1.00 0.00 C ATOM 206 O THR A 12 8.583 3.880 5.565 1.00 0.00 O ATOM 207 CB THR A 12 8.361 5.384 8.441 1.00 0.00 C ATOM 208 OG1 THR A 12 8.402 6.791 8.323 1.00 0.00 O ATOM 209 CG2 THR A 12 9.773 4.836 8.297 1.00 0.00 C ATOM 0 H THR A 12 7.676 2.933 8.287 1.00 0.00 H new ATOM 0 HA THR A 12 6.521 5.492 7.443 1.00 0.00 H new ATOM 0 HB THR A 12 7.998 5.077 9.422 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.030 7.156 8.981 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.415 5.281 9.057 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.758 3.754 8.424 1.00 0.00 H new ATOM 0 HG23 THR A 12 10.159 5.080 7.307 1.00 0.00 H new ATOM 217 N LYS A 13 7.602 5.862 5.193 1.00 0.00 N ATOM 218 CA LYS A 13 8.333 6.120 3.951 1.00 0.00 C ATOM 219 C LYS A 13 9.625 6.881 4.260 1.00 0.00 C ATOM 220 O LYS A 13 9.657 7.653 5.229 1.00 0.00 O ATOM 221 CB LYS A 13 7.471 6.882 2.927 1.00 0.00 C ATOM 222 CG LYS A 13 7.099 8.336 3.269 1.00 0.00 C ATOM 223 CD LYS A 13 6.877 9.220 2.028 1.00 0.00 C ATOM 224 CE LYS A 13 7.611 10.552 2.231 1.00 0.00 C ATOM 225 NZ LYS A 13 6.890 11.725 1.711 1.00 0.00 N ATOM 0 H LYS A 13 6.870 6.541 5.402 1.00 0.00 H new ATOM 0 HA LYS A 13 8.586 5.161 3.498 1.00 0.00 H new ATOM 0 HB2 LYS A 13 8.000 6.883 1.974 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.548 6.322 2.779 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.192 8.338 3.874 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.890 8.772 3.879 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.248 8.717 1.135 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.812 9.395 1.875 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.793 10.695 3.296 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.585 10.494 1.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.451 12.583 1.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.738 11.614 0.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.971 11.808 2.190 1.00 0.00 H new ATOM 239 N VAL A 14 10.633 6.759 3.410 1.00 0.00 N ATOM 240 CA VAL A 14 11.723 7.712 3.254 1.00 0.00 C ATOM 241 C VAL A 14 11.131 8.963 2.570 1.00 0.00 C ATOM 242 O VAL A 14 10.121 8.874 1.874 1.00 0.00 O ATOM 243 CB VAL A 14 12.819 7.019 2.402 1.00 0.00 C ATOM 244 CG1 VAL A 14 14.081 7.852 2.189 1.00 0.00 C ATOM 245 CG2 VAL A 14 13.276 5.685 3.014 1.00 0.00 C ATOM 0 H VAL A 14 10.718 5.959 2.783 1.00 0.00 H new ATOM 0 HA VAL A 14 12.176 8.021 4.196 1.00 0.00 H new ATOM 0 HB VAL A 14 12.323 6.871 1.443 1.00 0.00 H new ATOM 0 HG11 VAL A 14 14.791 7.289 1.583 1.00 0.00 H new ATOM 0 HG12 VAL A 14 13.823 8.779 1.677 1.00 0.00 H new ATOM 0 HG13 VAL A 14 14.531 8.084 3.154 1.00 0.00 H new ATOM 0 HG21 VAL A 14 14.043 5.238 2.382 1.00 0.00 H new ATOM 0 HG22 VAL A 14 13.684 5.862 4.009 1.00 0.00 H new ATOM 0 HG23 VAL A 14 12.425 5.007 3.086 1.00 0.00 H new ATOM 255 N PRO A 15 11.679 10.165 2.796 1.00 0.00 N ATOM 256 CA PRO A 15 11.396 11.340 1.989 1.00 0.00 C ATOM 257 C PRO A 15 12.271 11.352 0.735 1.00 0.00 C ATOM 258 O PRO A 15 13.429 10.924 0.773 1.00 0.00 O ATOM 259 CB PRO A 15 11.738 12.523 2.886 1.00 0.00 C ATOM 260 CG PRO A 15 12.853 11.981 3.781 1.00 0.00 C ATOM 261 CD PRO A 15 12.600 10.482 3.863 1.00 0.00 C ATOM 0 HA PRO A 15 10.360 11.365 1.650 1.00 0.00 H new ATOM 0 HB2 PRO A 15 12.071 13.383 2.306 1.00 0.00 H new ATOM 0 HB3 PRO A 15 10.876 12.847 3.470 1.00 0.00 H new ATOM 0 HG2 PRO A 15 13.836 12.193 3.359 1.00 0.00 H new ATOM 0 HG3 PRO A 15 12.824 12.441 4.769 1.00 0.00 H new ATOM 0 HD2 PRO A 15 13.530 9.924 3.752 1.00 0.00 H new ATOM 0 HD3 PRO A 15 12.180 10.211 4.832 1.00 0.00 H new ATOM 269 N ASP A 16 11.740 11.947 -0.333 1.00 0.00 N ATOM 270 CA ASP A 16 12.342 12.053 -1.666 1.00 0.00 C ATOM 271 C ASP A 16 12.274 10.736 -2.449 1.00 0.00 C ATOM 272 O ASP A 16 12.927 10.590 -3.484 1.00 0.00 O ATOM 273 CB ASP A 16 13.768 12.632 -1.601 1.00 0.00 C ATOM 274 CG ASP A 16 14.179 13.277 -2.923 1.00 0.00 C ATOM 275 OD1 ASP A 16 13.603 14.330 -3.277 1.00 0.00 O ATOM 276 OD2 ASP A 16 15.071 12.752 -3.633 1.00 0.00 O ATOM 0 H ASP A 16 10.825 12.395 -0.290 1.00 0.00 H new ATOM 0 HA ASP A 16 11.739 12.764 -2.230 1.00 0.00 H new ATOM 0 HB2 ASP A 16 13.824 13.372 -0.803 1.00 0.00 H new ATOM 0 HB3 ASP A 16 14.471 11.838 -1.350 1.00 0.00 H new ATOM 281 N THR A 17 11.479 9.774 -1.985 1.00 0.00 N ATOM 282 CA THR A 17 11.175 8.536 -2.688 1.00 0.00 C ATOM 283 C THR A 17 9.733 8.605 -3.204 1.00 0.00 C ATOM 284 O THR A 17 9.001 9.574 -2.964 1.00 0.00 O ATOM 285 CB THR A 17 11.424 7.340 -1.748 1.00 0.00 C ATOM 286 OG1 THR A 17 10.591 7.462 -0.618 1.00 0.00 O ATOM 287 CG2 THR A 17 12.889 7.297 -1.292 1.00 0.00 C ATOM 0 H THR A 17 11.015 9.840 -1.079 1.00 0.00 H new ATOM 0 HA THR A 17 11.826 8.400 -3.551 1.00 0.00 H new ATOM 0 HB THR A 17 11.201 6.419 -2.288 1.00 0.00 H new ATOM 0 HG1 THR A 17 10.667 6.655 -0.067 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.039 6.444 -0.630 1.00 0.00 H new ATOM 0 HG22 THR A 17 13.538 7.199 -2.162 1.00 0.00 H new ATOM 0 HG23 THR A 17 13.132 8.217 -0.760 1.00 0.00 H new ATOM 295 N ASP A 18 9.305 7.570 -3.917 1.00 0.00 N ATOM 296 CA ASP A 18 7.956 7.463 -4.476 1.00 0.00 C ATOM 297 C ASP A 18 7.052 6.721 -3.478 1.00 0.00 C ATOM 298 O ASP A 18 5.955 6.280 -3.813 1.00 0.00 O ATOM 299 CB ASP A 18 7.996 6.712 -5.814 1.00 0.00 C ATOM 300 CG ASP A 18 8.962 7.246 -6.875 1.00 0.00 C ATOM 301 OD1 ASP A 18 9.639 8.286 -6.701 1.00 0.00 O ATOM 302 OD2 ASP A 18 9.153 6.524 -7.879 1.00 0.00 O ATOM 0 H ASP A 18 9.894 6.765 -4.129 1.00 0.00 H new ATOM 0 HA ASP A 18 7.557 8.462 -4.653 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.253 5.672 -5.613 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.991 6.716 -6.236 1.00 0.00 H new ATOM 307 N GLU A 19 7.532 6.498 -2.252 1.00 0.00 N ATOM 308 CA GLU A 19 6.831 5.752 -1.225 1.00 0.00 C ATOM 309 C GLU A 19 5.701 6.599 -0.647 1.00 0.00 C ATOM 310 O GLU A 19 5.711 7.836 -0.689 1.00 0.00 O ATOM 311 CB GLU A 19 7.806 5.409 -0.106 1.00 0.00 C ATOM 312 CG GLU A 19 8.827 4.304 -0.374 1.00 0.00 C ATOM 313 CD GLU A 19 9.817 4.257 0.791 1.00 0.00 C ATOM 314 OE1 GLU A 19 10.451 5.304 1.038 1.00 0.00 O ATOM 315 OE2 GLU A 19 9.908 3.244 1.531 1.00 0.00 O ATOM 0 H GLU A 19 8.442 6.843 -1.947 1.00 0.00 H new ATOM 0 HA GLU A 19 6.418 4.842 -1.661 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.352 6.316 0.154 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.225 5.124 0.771 1.00 0.00 H new ATOM 0 HG2 GLU A 19 8.324 3.343 -0.481 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.353 4.495 -1.309 1.00 0.00 H new ATOM 322 N ILE A 20 4.774 5.919 0.019 1.00 0.00 N ATOM 323 CA ILE A 20 3.792 6.510 0.912 1.00 0.00 C ATOM 324 C ILE A 20 3.916 5.808 2.267 1.00 0.00 C ATOM 325 O ILE A 20 4.157 4.599 2.313 1.00 0.00 O ATOM 326 CB ILE A 20 2.385 6.403 0.287 1.00 0.00 C ATOM 327 CG1 ILE A 20 2.045 4.976 -0.204 1.00 0.00 C ATOM 328 CG2 ILE A 20 2.257 7.385 -0.891 1.00 0.00 C ATOM 329 CD1 ILE A 20 0.540 4.740 -0.260 1.00 0.00 C ATOM 0 H ILE A 20 4.685 4.905 -0.053 1.00 0.00 H new ATOM 0 HA ILE A 20 3.968 7.575 1.065 1.00 0.00 H new ATOM 0 HB ILE A 20 1.676 6.653 1.076 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.474 4.820 -1.194 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.503 4.244 0.461 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.261 7.303 -1.326 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.415 8.403 -0.535 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.004 7.145 -1.647 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.343 3.726 -0.610 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.114 4.870 0.735 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.085 5.455 -0.946 1.00 0.00 H new ATOM 341 N SER A 21 3.801 6.544 3.377 1.00 0.00 N ATOM 342 CA SER A 21 3.797 5.906 4.690 1.00 0.00 C ATOM 343 C SER A 21 2.373 5.468 5.020 1.00 0.00 C ATOM 344 O SER A 21 1.403 6.010 4.473 1.00 0.00 O ATOM 345 CB SER A 21 4.377 6.823 5.771 1.00 0.00 C ATOM 346 OG SER A 21 3.507 7.876 6.121 1.00 0.00 O ATOM 0 H SER A 21 3.711 7.560 3.391 1.00 0.00 H new ATOM 0 HA SER A 21 4.443 5.029 4.664 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.601 6.233 6.660 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.321 7.240 5.419 1.00 0.00 H new ATOM 0 HG SER A 21 3.925 8.429 6.814 1.00 0.00 H new ATOM 352 N PHE A 22 2.237 4.536 5.957 1.00 0.00 N ATOM 353 CA PHE A 22 0.949 4.052 6.421 1.00 0.00 C ATOM 354 C PHE A 22 1.110 3.433 7.799 1.00 0.00 C ATOM 355 O PHE A 22 2.222 3.166 8.257 1.00 0.00 O ATOM 356 CB PHE A 22 0.386 3.022 5.434 1.00 0.00 C ATOM 357 CG PHE A 22 1.296 1.849 5.108 1.00 0.00 C ATOM 358 CD1 PHE A 22 1.265 0.675 5.890 1.00 0.00 C ATOM 359 CD2 PHE A 22 2.089 1.888 3.946 1.00 0.00 C ATOM 360 CE1 PHE A 22 2.015 -0.451 5.503 1.00 0.00 C ATOM 361 CE2 PHE A 22 2.830 0.760 3.560 1.00 0.00 C ATOM 362 CZ PHE A 22 2.790 -0.414 4.331 1.00 0.00 C ATOM 0 H PHE A 22 3.030 4.092 6.419 1.00 0.00 H new ATOM 0 HA PHE A 22 0.249 4.886 6.484 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.547 2.631 5.839 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.140 3.535 4.504 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.665 0.641 6.787 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.128 2.788 3.350 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.995 -1.346 6.108 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.434 0.795 2.665 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.352 -1.284 4.025 1.00 0.00 H new ATOM 372 N LEU A 23 -0.013 3.177 8.456 1.00 0.00 N ATOM 373 CA LEU A 23 -0.081 2.502 9.740 1.00 0.00 C ATOM 374 C LEU A 23 -0.861 1.201 9.565 1.00 0.00 C ATOM 375 O LEU A 23 -1.521 0.983 8.544 1.00 0.00 O ATOM 376 CB LEU A 23 -0.731 3.434 10.773 1.00 0.00 C ATOM 377 CG LEU A 23 0.176 4.628 11.148 1.00 0.00 C ATOM 378 CD1 LEU A 23 -0.588 5.954 11.147 1.00 0.00 C ATOM 379 CD2 LEU A 23 0.816 4.380 12.517 1.00 0.00 C ATOM 0 H LEU A 23 -0.930 3.443 8.096 1.00 0.00 H new ATOM 0 HA LEU A 23 0.916 2.255 10.106 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.674 3.809 10.376 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.968 2.865 11.672 1.00 0.00 H new ATOM 0 HG LEU A 23 0.955 4.707 10.390 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.089 6.764 11.416 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.997 6.138 10.153 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.402 5.906 11.871 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.455 5.224 12.778 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.035 4.270 13.269 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.415 3.470 12.479 1.00 0.00 H new ATOM 391 N LYS A 24 -0.811 0.329 10.578 1.00 0.00 N ATOM 392 CA LYS A 24 -1.717 -0.809 10.646 1.00 0.00 C ATOM 393 C LYS A 24 -3.128 -0.232 10.703 1.00 0.00 C ATOM 394 O LYS A 24 -3.458 0.464 11.667 1.00 0.00 O ATOM 395 CB LYS A 24 -1.408 -1.676 11.875 1.00 0.00 C ATOM 396 CG LYS A 24 -2.309 -2.919 11.936 1.00 0.00 C ATOM 397 CD LYS A 24 -2.039 -3.752 13.195 1.00 0.00 C ATOM 398 CE LYS A 24 -2.830 -5.065 13.122 1.00 0.00 C ATOM 399 NZ LYS A 24 -3.057 -5.667 14.449 1.00 0.00 N ATOM 0 H LYS A 24 -0.154 0.394 11.356 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.606 -1.461 9.779 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.363 -1.985 11.849 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.543 -1.084 12.781 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.355 -2.612 11.920 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.143 -3.533 11.051 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.973 -3.962 13.283 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.327 -3.191 14.084 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.791 -4.879 12.643 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.292 -5.774 12.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.595 -6.551 14.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.142 -5.871 14.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.595 -5.004 15.044 1.00 0.00 H new ATOM 413 N GLY A 25 -3.926 -0.488 9.676 1.00 0.00 N ATOM 414 CA GLY A 25 -5.313 -0.086 9.561 1.00 0.00 C ATOM 415 C GLY A 25 -5.648 0.450 8.175 1.00 0.00 C ATOM 416 O GLY A 25 -6.833 0.475 7.841 1.00 0.00 O ATOM 0 H GLY A 25 -3.603 -1.009 8.861 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -5.955 -0.938 9.783 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.530 0.679 10.306 1.00 0.00 H new ATOM 420 N ASP A 26 -4.664 0.814 7.346 1.00 0.00 N ATOM 421 CA ASP A 26 -4.930 1.271 5.979 1.00 0.00 C ATOM 422 C ASP A 26 -5.252 0.104 5.036 1.00 0.00 C ATOM 423 O ASP A 26 -4.966 -1.069 5.319 1.00 0.00 O ATOM 424 CB ASP A 26 -3.758 2.122 5.439 1.00 0.00 C ATOM 425 CG ASP A 26 -3.840 3.608 5.815 1.00 0.00 C ATOM 426 OD1 ASP A 26 -4.910 4.080 6.264 1.00 0.00 O ATOM 427 OD2 ASP A 26 -2.806 4.306 5.682 1.00 0.00 O ATOM 0 H ASP A 26 -3.676 0.801 7.598 1.00 0.00 H new ATOM 0 HA ASP A 26 -5.816 1.905 6.017 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -2.821 1.713 5.818 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.729 2.034 4.353 1.00 0.00 H new ATOM 432 N MET A 27 -5.834 0.458 3.890 1.00 0.00 N ATOM 433 CA MET A 27 -6.081 -0.367 2.712 1.00 0.00 C ATOM 434 C MET A 27 -5.523 0.347 1.485 1.00 0.00 C ATOM 435 O MET A 27 -5.445 1.579 1.456 1.00 0.00 O ATOM 436 CB MET A 27 -7.589 -0.625 2.529 1.00 0.00 C ATOM 437 CG MET A 27 -7.926 -2.082 2.831 1.00 0.00 C ATOM 438 SD MET A 27 -9.689 -2.517 2.833 1.00 0.00 S ATOM 439 CE MET A 27 -10.045 -2.376 1.061 1.00 0.00 C ATOM 0 H MET A 27 -6.173 1.410 3.753 1.00 0.00 H new ATOM 0 HA MET A 27 -5.588 -1.330 2.841 1.00 0.00 H new ATOM 0 HB2 MET A 27 -8.158 0.030 3.189 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.884 -0.382 1.508 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.420 -2.709 2.097 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.510 -2.334 3.807 1.00 0.00 H new ATOM 0 HE1 MET A 27 -11.089 -2.629 0.879 1.00 0.00 H new ATOM 0 HE2 MET A 27 -9.856 -1.354 0.732 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.404 -3.060 0.505 1.00 0.00 H new ATOM 449 N PHE A 28 -5.194 -0.431 0.459 1.00 0.00 N ATOM 450 CA PHE A 28 -4.612 0.049 -0.782 1.00 0.00 C ATOM 451 C PHE A 28 -5.295 -0.644 -1.948 1.00 0.00 C ATOM 452 O PHE A 28 -5.881 -1.718 -1.793 1.00 0.00 O ATOM 453 CB PHE A 28 -3.108 -0.248 -0.817 1.00 0.00 C ATOM 454 CG PHE A 28 -2.359 0.123 0.440 1.00 0.00 C ATOM 455 CD1 PHE A 28 -2.244 1.475 0.810 1.00 0.00 C ATOM 456 CD2 PHE A 28 -1.812 -0.885 1.256 1.00 0.00 C ATOM 457 CE1 PHE A 28 -1.623 1.815 2.022 1.00 0.00 C ATOM 458 CE2 PHE A 28 -1.183 -0.543 2.460 1.00 0.00 C ATOM 459 CZ PHE A 28 -1.117 0.802 2.852 1.00 0.00 C ATOM 0 H PHE A 28 -5.330 -1.442 0.472 1.00 0.00 H new ATOM 0 HA PHE A 28 -4.755 1.127 -0.852 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -2.967 -1.312 -1.006 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -2.666 0.287 -1.658 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -2.632 2.249 0.164 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -1.877 -1.920 0.954 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -1.535 2.851 2.315 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -0.751 -1.312 3.084 1.00 0.00 H new ATOM 0 HZ PHE A 28 -0.673 1.061 3.802 1.00 0.00 H new ATOM 469 N ILE A 29 -5.182 -0.052 -3.129 1.00 0.00 N ATOM 470 CA ILE A 29 -5.782 -0.548 -4.360 1.00 0.00 C ATOM 471 C ILE A 29 -4.657 -0.742 -5.360 1.00 0.00 C ATOM 472 O ILE A 29 -3.764 0.101 -5.410 1.00 0.00 O ATOM 473 CB ILE A 29 -6.880 0.425 -4.842 1.00 0.00 C ATOM 474 CG1 ILE A 29 -6.292 1.729 -5.426 1.00 0.00 C ATOM 475 CG2 ILE A 29 -7.838 0.723 -3.675 1.00 0.00 C ATOM 476 CD1 ILE A 29 -7.335 2.813 -5.675 1.00 0.00 C ATOM 0 H ILE A 29 -4.655 0.811 -3.261 1.00 0.00 H new ATOM 0 HA ILE A 29 -6.284 -1.505 -4.217 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.430 -0.052 -5.653 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.536 2.115 -4.742 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.786 1.501 -6.364 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.616 1.410 -4.009 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -8.296 -0.206 -3.334 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -7.282 1.176 -2.854 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.849 3.698 -6.085 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -8.079 2.447 -6.383 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.824 3.070 -4.735 1.00 0.00 H new ATOM 488 N VAL A 30 -4.657 -1.833 -6.124 1.00 0.00 N ATOM 489 CA VAL A 30 -3.606 -2.011 -7.118 1.00 0.00 C ATOM 490 C VAL A 30 -3.836 -0.983 -8.215 1.00 0.00 C ATOM 491 O VAL A 30 -4.962 -0.794 -8.684 1.00 0.00 O ATOM 492 CB VAL A 30 -3.570 -3.447 -7.670 1.00 0.00 C ATOM 493 CG1 VAL A 30 -2.468 -3.640 -8.725 1.00 0.00 C ATOM 494 CG2 VAL A 30 -3.275 -4.406 -6.519 1.00 0.00 C ATOM 0 H VAL A 30 -5.348 -2.582 -6.077 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.629 -1.856 -6.660 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.536 -3.643 -8.135 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.484 -4.669 -9.083 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.642 -2.962 -9.561 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.496 -3.426 -8.280 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.246 -5.428 -6.896 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.312 -4.156 -6.075 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.056 -4.319 -5.764 1.00 0.00 H new ATOM 504 N HIS A 31 -2.754 -0.322 -8.612 1.00 0.00 N ATOM 505 CA HIS A 31 -2.729 0.557 -9.762 1.00 0.00 C ATOM 506 C HIS A 31 -1.575 0.215 -10.699 1.00 0.00 C ATOM 507 O HIS A 31 -1.720 0.423 -11.907 1.00 0.00 O ATOM 508 CB HIS A 31 -2.696 2.012 -9.287 1.00 0.00 C ATOM 509 CG HIS A 31 -4.046 2.677 -9.362 1.00 0.00 C ATOM 510 ND1 HIS A 31 -4.843 2.815 -10.481 1.00 0.00 N ATOM 511 CD2 HIS A 31 -4.632 3.375 -8.348 1.00 0.00 C ATOM 512 CE1 HIS A 31 -5.886 3.590 -10.142 1.00 0.00 C ATOM 513 NE2 HIS A 31 -5.805 3.951 -8.850 1.00 0.00 N ATOM 0 H HIS A 31 -1.857 -0.387 -8.131 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.637 0.415 -10.347 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.335 2.047 -8.259 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.985 2.572 -9.894 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.258 3.467 -7.339 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.679 3.882 -10.814 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -6.468 4.531 -8.336 1.00 0.00 H new ATOM 521 N ASN A 32 -0.474 -0.360 -10.203 1.00 0.00 N ATOM 522 CA ASN A 32 0.513 -1.043 -11.032 1.00 0.00 C ATOM 523 C ASN A 32 1.258 -2.096 -10.227 1.00 0.00 C ATOM 524 O ASN A 32 1.286 -2.041 -8.997 1.00 0.00 O ATOM 525 CB ASN A 32 1.520 -0.056 -11.643 1.00 0.00 C ATOM 526 CG ASN A 32 2.327 -0.683 -12.763 1.00 0.00 C ATOM 527 OD1 ASN A 32 1.846 -1.556 -13.483 1.00 0.00 O ATOM 528 ND2 ASN A 32 3.566 -0.268 -12.903 1.00 0.00 N ATOM 0 H ASN A 32 -0.246 -0.362 -9.209 1.00 0.00 H new ATOM 0 HA ASN A 32 -0.030 -1.527 -11.843 1.00 0.00 H new ATOM 0 HB2 ASN A 32 0.987 0.815 -12.025 1.00 0.00 H new ATOM 0 HB3 ASN A 32 2.196 0.299 -10.865 1.00 0.00 H new ATOM 0 HD21 ASN A 32 4.161 -0.672 -13.627 1.00 0.00 H new ATOM 0 HD22 ASN A 32 3.933 0.458 -12.288 1.00 0.00 H new ATOM 535 N GLU A 33 1.902 -3.003 -10.946 1.00 0.00 N ATOM 536 CA GLU A 33 2.730 -4.085 -10.436 1.00 0.00 C ATOM 537 C GLU A 33 4.187 -3.727 -10.734 1.00 0.00 C ATOM 538 O GLU A 33 4.510 -3.219 -11.816 1.00 0.00 O ATOM 539 CB GLU A 33 2.309 -5.417 -11.089 1.00 0.00 C ATOM 540 CG GLU A 33 0.989 -5.926 -10.485 1.00 0.00 C ATOM 541 CD GLU A 33 0.393 -7.128 -11.227 1.00 0.00 C ATOM 542 OE1 GLU A 33 -0.393 -6.911 -12.185 1.00 0.00 O ATOM 543 OE2 GLU A 33 0.631 -8.282 -10.808 1.00 0.00 O ATOM 0 H GLU A 33 1.857 -3.003 -11.965 1.00 0.00 H new ATOM 0 HA GLU A 33 2.607 -4.212 -9.360 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.194 -5.280 -12.164 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.092 -6.162 -10.945 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.159 -6.201 -9.444 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.262 -5.113 -10.486 1.00 0.00 H new ATOM 550 N LEU A 34 5.055 -3.965 -9.752 1.00 0.00 N ATOM 551 CA LEU A 34 6.508 -3.852 -9.831 1.00 0.00 C ATOM 552 C LEU A 34 7.093 -5.163 -9.287 1.00 0.00 C ATOM 553 O LEU A 34 6.337 -6.065 -8.921 1.00 0.00 O ATOM 554 CB LEU A 34 6.986 -2.606 -9.063 1.00 0.00 C ATOM 555 CG LEU A 34 6.402 -1.289 -9.606 1.00 0.00 C ATOM 556 CD1 LEU A 34 6.418 -0.210 -8.534 1.00 0.00 C ATOM 557 CD2 LEU A 34 7.168 -0.792 -10.827 1.00 0.00 C ATOM 0 H LEU A 34 4.743 -4.259 -8.826 1.00 0.00 H new ATOM 0 HA LEU A 34 6.852 -3.714 -10.856 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.713 -2.709 -8.013 1.00 0.00 H new ATOM 0 HB3 LEU A 34 8.074 -2.557 -9.107 1.00 0.00 H new ATOM 0 HG LEU A 34 5.374 -1.496 -9.902 1.00 0.00 H new ATOM 0 HD11 LEU A 34 6.001 0.712 -8.939 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.821 -0.535 -7.682 1.00 0.00 H new ATOM 0 HD13 LEU A 34 7.444 -0.033 -8.211 1.00 0.00 H new ATOM 0 HD21 LEU A 34 6.725 0.139 -11.180 1.00 0.00 H new ATOM 0 HD22 LEU A 34 8.210 -0.619 -10.557 1.00 0.00 H new ATOM 0 HD23 LEU A 34 7.117 -1.541 -11.618 1.00 0.00 H new ATOM 569 N GLU A 35 8.415 -5.336 -9.308 1.00 0.00 N ATOM 570 CA GLU A 35 9.001 -6.682 -9.395 1.00 0.00 C ATOM 571 C GLU A 35 10.085 -6.933 -8.342 1.00 0.00 C ATOM 572 O GLU A 35 10.814 -7.920 -8.386 1.00 0.00 O ATOM 573 CB GLU A 35 9.527 -6.882 -10.829 1.00 0.00 C ATOM 574 CG GLU A 35 8.423 -6.865 -11.910 1.00 0.00 C ATOM 575 CD GLU A 35 8.997 -6.705 -13.321 1.00 0.00 C ATOM 576 OE1 GLU A 35 9.960 -7.425 -13.679 1.00 0.00 O ATOM 577 OE2 GLU A 35 8.552 -5.800 -14.068 1.00 0.00 O ATOM 0 H GLU A 35 9.095 -4.577 -9.267 1.00 0.00 H new ATOM 0 HA GLU A 35 8.229 -7.420 -9.176 1.00 0.00 H new ATOM 0 HB2 GLU A 35 10.252 -6.099 -11.052 1.00 0.00 H new ATOM 0 HB3 GLU A 35 10.058 -7.832 -10.881 1.00 0.00 H new ATOM 0 HG2 GLU A 35 7.850 -7.790 -11.856 1.00 0.00 H new ATOM 0 HG3 GLU A 35 7.730 -6.048 -11.707 1.00 0.00 H new ATOM 584 N ASP A 36 10.141 -6.064 -7.340 1.00 0.00 N ATOM 585 CA ASP A 36 11.202 -5.974 -6.335 1.00 0.00 C ATOM 586 C ASP A 36 10.645 -5.997 -4.902 1.00 0.00 C ATOM 587 O ASP A 36 11.281 -5.506 -3.967 1.00 0.00 O ATOM 588 CB ASP A 36 12.071 -4.737 -6.626 1.00 0.00 C ATOM 589 CG ASP A 36 13.419 -4.723 -5.893 1.00 0.00 C ATOM 590 OD1 ASP A 36 14.038 -5.787 -5.668 1.00 0.00 O ATOM 591 OD2 ASP A 36 13.924 -3.610 -5.599 1.00 0.00 O ATOM 0 H ASP A 36 9.412 -5.366 -7.196 1.00 0.00 H new ATOM 0 HA ASP A 36 11.837 -6.857 -6.404 1.00 0.00 H new ATOM 0 HB2 ASP A 36 12.254 -4.681 -7.699 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.512 -3.843 -6.351 1.00 0.00 H new ATOM 596 N GLY A 37 9.426 -6.517 -4.730 1.00 0.00 N ATOM 597 CA GLY A 37 8.688 -6.541 -3.471 1.00 0.00 C ATOM 598 C GLY A 37 7.701 -5.383 -3.335 1.00 0.00 C ATOM 599 O GLY A 37 7.177 -5.167 -2.242 1.00 0.00 O ATOM 0 H GLY A 37 8.909 -6.949 -5.496 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.147 -7.484 -3.392 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.394 -6.508 -2.642 1.00 0.00 H new ATOM 603 N TRP A 38 7.461 -4.628 -4.410 1.00 0.00 N ATOM 604 CA TRP A 38 6.797 -3.331 -4.406 1.00 0.00 C ATOM 605 C TRP A 38 5.614 -3.322 -5.376 1.00 0.00 C ATOM 606 O TRP A 38 5.617 -4.066 -6.357 1.00 0.00 O ATOM 607 CB TRP A 38 7.837 -2.272 -4.805 1.00 0.00 C ATOM 608 CG TRP A 38 8.825 -1.927 -3.733 1.00 0.00 C ATOM 609 CD1 TRP A 38 10.109 -2.339 -3.623 1.00 0.00 C ATOM 610 CD2 TRP A 38 8.589 -1.074 -2.582 1.00 0.00 C ATOM 611 NE1 TRP A 38 10.680 -1.776 -2.496 1.00 0.00 N ATOM 612 CE2 TRP A 38 9.781 -0.987 -1.811 1.00 0.00 C ATOM 613 CE3 TRP A 38 7.473 -0.351 -2.132 1.00 0.00 C ATOM 614 CZ2 TRP A 38 9.857 -0.204 -0.648 1.00 0.00 C ATOM 615 CZ3 TRP A 38 7.527 0.428 -0.968 1.00 0.00 C ATOM 616 CH2 TRP A 38 8.718 0.505 -0.227 1.00 0.00 C ATOM 0 H TRP A 38 7.738 -4.921 -5.347 1.00 0.00 H new ATOM 0 HA TRP A 38 6.400 -3.115 -3.414 1.00 0.00 H new ATOM 0 HB2 TRP A 38 8.381 -2.629 -5.680 1.00 0.00 H new ATOM 0 HB3 TRP A 38 7.314 -1.364 -5.103 1.00 0.00 H new ATOM 0 HD1 TRP A 38 10.611 -3.005 -4.309 1.00 0.00 H new ATOM 0 HE1 TRP A 38 11.647 -1.926 -2.207 1.00 0.00 H new ATOM 0 HE3 TRP A 38 6.553 -0.396 -2.695 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 10.777 -0.147 -0.085 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 6.652 0.970 -0.640 1.00 0.00 H new ATOM 0 HH2 TRP A 38 8.759 1.109 0.667 1.00 0.00 H new ATOM 627 N MET A 39 4.629 -2.448 -5.141 1.00 0.00 N ATOM 628 CA MET A 39 3.471 -2.224 -6.009 1.00 0.00 C ATOM 629 C MET A 39 3.084 -0.745 -5.943 1.00 0.00 C ATOM 630 O MET A 39 3.180 -0.138 -4.874 1.00 0.00 O ATOM 631 CB MET A 39 2.274 -3.049 -5.511 1.00 0.00 C ATOM 632 CG MET A 39 2.454 -4.567 -5.632 1.00 0.00 C ATOM 633 SD MET A 39 1.428 -5.538 -4.501 1.00 0.00 S ATOM 634 CE MET A 39 2.231 -5.121 -2.929 1.00 0.00 C ATOM 0 H MET A 39 4.617 -1.856 -4.310 1.00 0.00 H new ATOM 0 HA MET A 39 3.727 -2.517 -7.027 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.087 -2.800 -4.466 1.00 0.00 H new ATOM 0 HB3 MET A 39 1.387 -2.755 -6.073 1.00 0.00 H new ATOM 0 HG2 MET A 39 2.228 -4.866 -6.655 1.00 0.00 H new ATOM 0 HG3 MET A 39 3.501 -4.811 -5.453 1.00 0.00 H new ATOM 0 HE1 MET A 39 2.025 -5.902 -2.197 1.00 0.00 H new ATOM 0 HE2 MET A 39 3.307 -5.040 -3.080 1.00 0.00 H new ATOM 0 HE3 MET A 39 1.844 -4.170 -2.564 1.00 0.00 H new ATOM 644 N TRP A 40 2.596 -0.175 -7.051 1.00 0.00 N ATOM 645 CA TRP A 40 1.970 1.145 -7.053 1.00 0.00 C ATOM 646 C TRP A 40 0.501 1.044 -6.659 1.00 0.00 C ATOM 647 O TRP A 40 -0.228 0.180 -7.163 1.00 0.00 O ATOM 648 CB TRP A 40 2.066 1.797 -8.433 1.00 0.00 C ATOM 649 CG TRP A 40 1.827 3.273 -8.415 1.00 0.00 C ATOM 650 CD1 TRP A 40 0.633 3.897 -8.302 1.00 0.00 C ATOM 651 CD2 TRP A 40 2.823 4.327 -8.411 1.00 0.00 C ATOM 652 NE1 TRP A 40 0.825 5.262 -8.237 1.00 0.00 N ATOM 653 CE2 TRP A 40 2.170 5.585 -8.265 1.00 0.00 C ATOM 654 CE3 TRP A 40 4.227 4.320 -8.482 1.00 0.00 C ATOM 655 CZ2 TRP A 40 2.893 6.783 -8.162 1.00 0.00 C ATOM 656 CZ3 TRP A 40 4.964 5.512 -8.369 1.00 0.00 C ATOM 657 CH2 TRP A 40 4.300 6.739 -8.199 1.00 0.00 C ATOM 0 H TRP A 40 2.626 -0.619 -7.969 1.00 0.00 H new ATOM 0 HA TRP A 40 2.504 1.759 -6.327 1.00 0.00 H new ATOM 0 HB2 TRP A 40 3.054 1.602 -8.850 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.341 1.328 -9.099 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.326 3.402 -8.268 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.071 5.946 -8.176 1.00 0.00 H new ATOM 0 HE3 TRP A 40 4.747 3.385 -8.626 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.377 7.726 -8.056 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 6.043 5.485 -8.413 1.00 0.00 H new ATOM 0 HH2 TRP A 40 4.870 7.650 -8.096 1.00 0.00 H new ATOM 668 N VAL A 41 0.048 1.970 -5.815 1.00 0.00 N ATOM 669 CA VAL A 41 -1.294 1.968 -5.255 1.00 0.00 C ATOM 670 C VAL A 41 -1.863 3.388 -5.139 1.00 0.00 C ATOM 671 O VAL A 41 -1.286 4.356 -5.640 1.00 0.00 O ATOM 672 CB VAL A 41 -1.270 1.217 -3.901 1.00 0.00 C ATOM 673 CG1 VAL A 41 -0.778 -0.238 -4.004 1.00 0.00 C ATOM 674 CG2 VAL A 41 -0.434 1.943 -2.832 1.00 0.00 C ATOM 0 H VAL A 41 0.617 2.755 -5.498 1.00 0.00 H new ATOM 0 HA VAL A 41 -1.970 1.441 -5.928 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.316 1.203 -3.596 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.790 -0.697 -3.015 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.434 -0.797 -4.671 1.00 0.00 H new ATOM 0 HG13 VAL A 41 0.238 -0.251 -4.398 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.453 1.371 -1.904 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.595 2.039 -3.178 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.851 2.934 -2.655 1.00 0.00 H new ATOM 684 N THR A 42 -3.009 3.511 -4.474 1.00 0.00 N ATOM 685 CA THR A 42 -3.476 4.733 -3.831 1.00 0.00 C ATOM 686 C THR A 42 -3.829 4.347 -2.386 1.00 0.00 C ATOM 687 O THR A 42 -4.207 3.194 -2.128 1.00 0.00 O ATOM 688 CB THR A 42 -4.677 5.305 -4.611 1.00 0.00 C ATOM 689 OG1 THR A 42 -4.354 5.434 -5.980 1.00 0.00 O ATOM 690 CG2 THR A 42 -5.195 6.665 -4.142 1.00 0.00 C ATOM 0 H THR A 42 -3.660 2.734 -4.365 1.00 0.00 H new ATOM 0 HA THR A 42 -2.722 5.520 -3.824 1.00 0.00 H new ATOM 0 HB THR A 42 -5.471 4.581 -4.425 1.00 0.00 H new ATOM 0 HG1 THR A 42 -5.124 5.797 -6.465 1.00 0.00 H new ATOM 0 HG21 THR A 42 -6.039 6.967 -4.763 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.516 6.593 -3.103 1.00 0.00 H new ATOM 0 HG23 THR A 42 -4.400 7.406 -4.226 1.00 0.00 H new ATOM 698 N ASN A 43 -3.705 5.290 -1.449 1.00 0.00 N ATOM 699 CA ASN A 43 -4.016 5.141 -0.036 1.00 0.00 C ATOM 700 C ASN A 43 -5.263 5.947 0.295 1.00 0.00 C ATOM 701 O ASN A 43 -5.226 7.177 0.372 1.00 0.00 O ATOM 702 CB ASN A 43 -2.843 5.584 0.850 1.00 0.00 C ATOM 703 CG ASN A 43 -3.106 5.291 2.332 1.00 0.00 C ATOM 704 OD1 ASN A 43 -4.219 4.948 2.719 1.00 0.00 O ATOM 705 ND2 ASN A 43 -2.113 5.378 3.198 1.00 0.00 N ATOM 0 H ASN A 43 -3.367 6.226 -1.674 1.00 0.00 H new ATOM 0 HA ASN A 43 -4.197 4.085 0.167 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.935 5.071 0.534 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.669 6.652 0.716 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -2.274 5.161 4.182 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -1.185 5.662 2.883 1.00 0.00 H new ATOM 712 N LEU A 44 -6.348 5.221 0.560 1.00 0.00 N ATOM 713 CA LEU A 44 -7.677 5.725 0.895 1.00 0.00 C ATOM 714 C LEU A 44 -7.690 6.665 2.106 1.00 0.00 C ATOM 715 O LEU A 44 -8.720 7.280 2.362 1.00 0.00 O ATOM 716 CB LEU A 44 -8.641 4.560 1.206 1.00 0.00 C ATOM 717 CG LEU A 44 -8.513 3.293 0.345 1.00 0.00 C ATOM 718 CD1 LEU A 44 -9.399 2.193 0.932 1.00 0.00 C ATOM 719 CD2 LEU A 44 -8.876 3.553 -1.119 1.00 0.00 C ATOM 0 H LEU A 44 -6.320 4.202 0.545 1.00 0.00 H new ATOM 0 HA LEU A 44 -7.996 6.286 0.017 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -8.501 4.275 2.249 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -9.661 4.931 1.111 1.00 0.00 H new ATOM 0 HG LEU A 44 -7.471 2.974 0.360 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -9.311 1.292 0.324 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -9.081 1.975 1.952 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -10.437 2.527 0.939 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -8.771 2.630 -1.689 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -9.906 3.903 -1.182 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -8.209 4.311 -1.530 1.00 0.00 H new ATOM 731 N ARG A 45 -6.615 6.750 2.897 1.00 0.00 N ATOM 732 CA ARG A 45 -6.561 7.619 4.068 1.00 0.00 C ATOM 733 C ARG A 45 -6.652 9.095 3.676 1.00 0.00 C ATOM 734 O ARG A 45 -7.169 9.892 4.461 1.00 0.00 O ATOM 735 CB ARG A 45 -5.261 7.349 4.845 1.00 0.00 C ATOM 736 CG ARG A 45 -5.329 7.888 6.282 1.00 0.00 C ATOM 737 CD ARG A 45 -4.012 7.695 7.046 1.00 0.00 C ATOM 738 NE ARG A 45 -2.904 8.520 6.526 1.00 0.00 N ATOM 739 CZ ARG A 45 -2.769 9.847 6.644 1.00 0.00 C ATOM 740 NH1 ARG A 45 -3.659 10.573 7.316 1.00 0.00 N ATOM 741 NH2 ARG A 45 -1.738 10.439 6.060 1.00 0.00 N ATOM 0 H ARG A 45 -5.760 6.217 2.740 1.00 0.00 H new ATOM 0 HA ARG A 45 -7.419 7.397 4.703 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -5.068 6.276 4.869 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -4.423 7.812 4.323 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -5.579 8.949 6.257 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -6.133 7.384 6.818 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -4.172 7.936 8.097 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -3.725 6.644 7.000 1.00 0.00 H new ATOM 0 HE ARG A 45 -2.164 8.028 6.025 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -4.462 10.120 7.753 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -3.538 11.583 7.395 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -1.064 9.885 5.532 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -1.618 11.449 6.139 1.00 0.00 H new ATOM 755 N THR A 46 -6.094 9.467 2.523 1.00 0.00 N ATOM 756 CA THR A 46 -5.891 10.859 2.122 1.00 0.00 C ATOM 757 C THR A 46 -5.819 10.980 0.585 1.00 0.00 C ATOM 758 O THR A 46 -5.393 12.010 0.058 1.00 0.00 O ATOM 759 CB THR A 46 -4.717 11.419 2.962 1.00 0.00 C ATOM 760 OG1 THR A 46 -4.662 12.829 2.974 1.00 0.00 O ATOM 761 CG2 THR A 46 -3.362 10.844 2.579 1.00 0.00 C ATOM 0 H THR A 46 -5.764 8.796 1.829 1.00 0.00 H new ATOM 0 HA THR A 46 -6.736 11.508 2.349 1.00 0.00 H new ATOM 0 HB THR A 46 -4.938 11.084 3.975 1.00 0.00 H new ATOM 0 HG1 THR A 46 -4.863 13.172 2.078 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.589 11.283 3.210 1.00 0.00 H new ATOM 0 HG22 THR A 46 -3.373 9.763 2.718 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.151 11.073 1.534 1.00 0.00 H new ATOM 769 N ASP A 47 -6.248 9.932 -0.139 1.00 0.00 N ATOM 770 CA ASP A 47 -6.110 9.741 -1.591 1.00 0.00 C ATOM 771 C ASP A 47 -4.656 9.898 -2.050 1.00 0.00 C ATOM 772 O ASP A 47 -4.368 10.432 -3.122 1.00 0.00 O ATOM 773 CB ASP A 47 -7.097 10.628 -2.363 1.00 0.00 C ATOM 774 CG ASP A 47 -7.206 10.208 -3.831 1.00 0.00 C ATOM 775 OD1 ASP A 47 -7.647 9.070 -4.113 1.00 0.00 O ATOM 776 OD2 ASP A 47 -6.994 11.044 -4.731 1.00 0.00 O ATOM 0 H ASP A 47 -6.730 9.148 0.302 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.379 8.711 -1.826 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.080 10.572 -1.895 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.775 11.668 -2.305 1.00 0.00 H new ATOM 781 N GLU A 48 -3.720 9.506 -1.187 1.00 0.00 N ATOM 782 CA GLU A 48 -2.293 9.594 -1.467 1.00 0.00 C ATOM 783 C GLU A 48 -1.888 8.537 -2.477 1.00 0.00 C ATOM 784 O GLU A 48 -2.576 7.527 -2.624 1.00 0.00 O ATOM 785 CB GLU A 48 -1.498 9.418 -0.171 1.00 0.00 C ATOM 786 CG GLU A 48 -0.906 10.766 0.221 1.00 0.00 C ATOM 787 CD GLU A 48 0.396 11.074 -0.529 1.00 0.00 C ATOM 788 OE1 GLU A 48 0.412 11.064 -1.778 1.00 0.00 O ATOM 789 OE2 GLU A 48 1.437 11.197 0.160 1.00 0.00 O ATOM 0 H GLU A 48 -3.935 9.116 -0.269 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.076 10.576 -1.887 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.145 9.044 0.622 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -0.706 8.682 -0.310 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -1.633 11.552 0.018 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -0.715 10.778 1.294 1.00 0.00 H new ATOM 796 N GLN A 49 -0.759 8.737 -3.147 1.00 0.00 N ATOM 797 CA GLN A 49 -0.356 7.893 -4.271 1.00 0.00 C ATOM 798 C GLN A 49 1.139 7.636 -4.213 1.00 0.00 C ATOM 799 O GLN A 49 1.901 8.493 -3.764 1.00 0.00 O ATOM 800 CB GLN A 49 -0.725 8.571 -5.602 1.00 0.00 C ATOM 801 CG GLN A 49 -2.244 8.700 -5.802 1.00 0.00 C ATOM 802 CD GLN A 49 -2.600 9.447 -7.084 1.00 0.00 C ATOM 803 OE1 GLN A 49 -2.008 10.471 -7.404 1.00 0.00 O ATOM 804 NE2 GLN A 49 -3.576 8.996 -7.858 1.00 0.00 N ATOM 0 H GLN A 49 -0.099 9.484 -2.930 1.00 0.00 H new ATOM 0 HA GLN A 49 -0.883 6.941 -4.206 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -0.273 9.562 -5.638 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -0.302 7.998 -6.427 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.690 7.706 -5.828 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -2.677 9.221 -4.948 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.077 8.145 -7.603 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -3.827 9.500 -8.709 1.00 0.00 H new ATOM 813 N GLY A 50 1.547 6.452 -4.667 1.00 0.00 N ATOM 814 CA GLY A 50 2.922 5.995 -4.572 1.00 0.00 C ATOM 815 C GLY A 50 2.983 4.515 -4.222 1.00 0.00 C ATOM 816 O GLY A 50 2.046 3.753 -4.494 1.00 0.00 O ATOM 0 H GLY A 50 0.922 5.781 -5.114 1.00 0.00 H new ATOM 0 HA2 GLY A 50 3.433 6.170 -5.519 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.450 6.574 -3.814 1.00 0.00 H new ATOM 820 N LEU A 51 4.121 4.104 -3.666 1.00 0.00 N ATOM 821 CA LEU A 51 4.535 2.712 -3.530 1.00 0.00 C ATOM 822 C LEU A 51 4.315 2.178 -2.116 1.00 0.00 C ATOM 823 O LEU A 51 4.502 2.910 -1.136 1.00 0.00 O ATOM 824 CB LEU A 51 6.026 2.601 -3.904 1.00 0.00 C ATOM 825 CG LEU A 51 6.328 2.986 -5.361 1.00 0.00 C ATOM 826 CD1 LEU A 51 7.818 2.899 -5.682 1.00 0.00 C ATOM 827 CD2 LEU A 51 5.593 2.062 -6.324 1.00 0.00 C ATOM 0 H LEU A 51 4.805 4.757 -3.284 1.00 0.00 H new ATOM 0 HA LEU A 51 3.923 2.108 -4.199 1.00 0.00 H new ATOM 0 HB2 LEU A 51 6.607 3.242 -3.240 1.00 0.00 H new ATOM 0 HB3 LEU A 51 6.360 1.578 -3.731 1.00 0.00 H new ATOM 0 HG LEU A 51 5.993 4.016 -5.480 1.00 0.00 H new ATOM 0 HD11 LEU A 51 7.983 3.180 -6.722 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.371 3.576 -5.031 1.00 0.00 H new ATOM 0 HD13 LEU A 51 8.166 1.878 -5.522 1.00 0.00 H new ATOM 0 HD21 LEU A 51 5.820 2.351 -7.350 1.00 0.00 H new ATOM 0 HD22 LEU A 51 5.913 1.034 -6.157 1.00 0.00 H new ATOM 0 HD23 LEU A 51 4.519 2.139 -6.154 1.00 0.00 H new ATOM 839 N ILE A 52 3.993 0.882 -2.017 1.00 0.00 N ATOM 840 CA ILE A 52 3.957 0.092 -0.779 1.00 0.00 C ATOM 841 C ILE A 52 4.584 -1.294 -1.012 1.00 0.00 C ATOM 842 O ILE A 52 4.569 -1.793 -2.142 1.00 0.00 O ATOM 843 CB ILE A 52 2.522 -0.031 -0.216 1.00 0.00 C ATOM 844 CG1 ILE A 52 1.588 -0.839 -1.145 1.00 0.00 C ATOM 845 CG2 ILE A 52 1.915 1.349 0.084 1.00 0.00 C ATOM 846 CD1 ILE A 52 1.312 -2.248 -0.615 1.00 0.00 C ATOM 0 H ILE A 52 3.739 0.330 -2.836 1.00 0.00 H new ATOM 0 HA ILE A 52 4.547 0.619 -0.029 1.00 0.00 H new ATOM 0 HB ILE A 52 2.609 -0.583 0.720 1.00 0.00 H new ATOM 0 HG12 ILE A 52 0.644 -0.306 -1.259 1.00 0.00 H new ATOM 0 HG13 ILE A 52 2.037 -0.908 -2.136 1.00 0.00 H new ATOM 0 HG21 ILE A 52 0.906 1.225 0.478 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.531 1.865 0.820 1.00 0.00 H new ATOM 0 HG23 ILE A 52 1.876 1.937 -0.833 1.00 0.00 H new ATOM 0 HD11 ILE A 52 0.651 -2.773 -1.305 1.00 0.00 H new ATOM 0 HD12 ILE A 52 2.251 -2.794 -0.526 1.00 0.00 H new ATOM 0 HD13 ILE A 52 0.837 -2.182 0.364 1.00 0.00 H new ATOM 858 N VAL A 53 5.106 -1.901 0.057 1.00 0.00 N ATOM 859 CA VAL A 53 5.850 -3.156 0.045 1.00 0.00 C ATOM 860 C VAL A 53 4.919 -4.326 0.399 1.00 0.00 C ATOM 861 O VAL A 53 4.044 -4.198 1.260 1.00 0.00 O ATOM 862 CB VAL A 53 7.065 -3.010 0.998 1.00 0.00 C ATOM 863 CG1 VAL A 53 6.705 -3.088 2.494 1.00 0.00 C ATOM 864 CG2 VAL A 53 8.169 -4.034 0.705 1.00 0.00 C ATOM 0 H VAL A 53 5.016 -1.511 0.995 1.00 0.00 H new ATOM 0 HA VAL A 53 6.237 -3.381 -0.949 1.00 0.00 H new ATOM 0 HB VAL A 53 7.433 -2.005 0.793 1.00 0.00 H new ATOM 0 HG11 VAL A 53 7.609 -2.977 3.092 1.00 0.00 H new ATOM 0 HG12 VAL A 53 6.006 -2.289 2.742 1.00 0.00 H new ATOM 0 HG13 VAL A 53 6.245 -4.053 2.708 1.00 0.00 H new ATOM 0 HG21 VAL A 53 8.995 -3.887 1.401 1.00 0.00 H new ATOM 0 HG22 VAL A 53 7.771 -5.042 0.822 1.00 0.00 H new ATOM 0 HG23 VAL A 53 8.527 -3.901 -0.316 1.00 0.00 H new ATOM 874 N GLU A 54 5.134 -5.492 -0.213 1.00 0.00 N ATOM 875 CA GLU A 54 4.296 -6.677 -0.018 1.00 0.00 C ATOM 876 C GLU A 54 4.595 -7.432 1.289 1.00 0.00 C ATOM 877 O GLU A 54 3.867 -8.349 1.668 1.00 0.00 O ATOM 878 CB GLU A 54 4.362 -7.580 -1.258 1.00 0.00 C ATOM 879 CG GLU A 54 5.687 -8.306 -1.544 1.00 0.00 C ATOM 880 CD GLU A 54 5.668 -8.991 -2.923 1.00 0.00 C ATOM 881 OE1 GLU A 54 4.601 -9.040 -3.578 1.00 0.00 O ATOM 882 OE2 GLU A 54 6.740 -9.452 -3.371 1.00 0.00 O ATOM 0 H GLU A 54 5.904 -5.642 -0.865 1.00 0.00 H new ATOM 0 HA GLU A 54 3.268 -6.335 0.098 1.00 0.00 H new ATOM 0 HB2 GLU A 54 3.580 -8.334 -1.166 1.00 0.00 H new ATOM 0 HB3 GLU A 54 4.118 -6.972 -2.129 1.00 0.00 H new ATOM 0 HG2 GLU A 54 6.510 -7.593 -1.502 1.00 0.00 H new ATOM 0 HG3 GLU A 54 5.870 -9.050 -0.769 1.00 0.00 H new ATOM 889 N ASP A 55 5.636 -7.025 2.019 1.00 0.00 N ATOM 890 CA ASP A 55 6.079 -7.660 3.265 1.00 0.00 C ATOM 891 C ASP A 55 5.046 -7.556 4.394 1.00 0.00 C ATOM 892 O ASP A 55 5.090 -8.332 5.349 1.00 0.00 O ATOM 893 CB ASP A 55 7.405 -7.020 3.691 1.00 0.00 C ATOM 894 CG ASP A 55 8.013 -7.586 4.982 1.00 0.00 C ATOM 895 OD1 ASP A 55 8.484 -8.747 4.996 1.00 0.00 O ATOM 896 OD2 ASP A 55 8.184 -6.827 5.966 1.00 0.00 O ATOM 0 H ASP A 55 6.210 -6.224 1.754 1.00 0.00 H new ATOM 0 HA ASP A 55 6.207 -8.725 3.074 1.00 0.00 H new ATOM 0 HB2 ASP A 55 8.126 -7.143 2.883 1.00 0.00 H new ATOM 0 HB3 ASP A 55 7.249 -5.949 3.820 1.00 0.00 H new ATOM 901 N LEU A 56 4.105 -6.608 4.294 1.00 0.00 N ATOM 902 CA LEU A 56 3.307 -6.104 5.421 1.00 0.00 C ATOM 903 C LEU A 56 1.793 -6.103 5.158 1.00 0.00 C ATOM 904 O LEU A 56 1.060 -5.424 5.889 1.00 0.00 O ATOM 905 CB LEU A 56 3.798 -4.690 5.799 1.00 0.00 C ATOM 906 CG LEU A 56 5.279 -4.596 6.215 1.00 0.00 C ATOM 907 CD1 LEU A 56 5.623 -3.132 6.492 1.00 0.00 C ATOM 908 CD2 LEU A 56 5.598 -5.425 7.464 1.00 0.00 C ATOM 0 H LEU A 56 3.872 -6.160 3.408 1.00 0.00 H new ATOM 0 HA LEU A 56 3.456 -6.793 6.253 1.00 0.00 H new ATOM 0 HB2 LEU A 56 3.634 -4.027 4.949 1.00 0.00 H new ATOM 0 HB3 LEU A 56 3.183 -4.317 6.618 1.00 0.00 H new ATOM 0 HG LEU A 56 5.875 -4.997 5.395 1.00 0.00 H new ATOM 0 HD11 LEU A 56 6.669 -3.054 6.787 1.00 0.00 H new ATOM 0 HD12 LEU A 56 5.455 -2.542 5.591 1.00 0.00 H new ATOM 0 HD13 LEU A 56 4.990 -2.755 7.295 1.00 0.00 H new ATOM 0 HD21 LEU A 56 6.655 -5.321 7.710 1.00 0.00 H new ATOM 0 HD22 LEU A 56 4.994 -5.071 8.300 1.00 0.00 H new ATOM 0 HD23 LEU A 56 5.372 -6.474 7.272 1.00 0.00 H new ATOM 920 N VAL A 57 1.310 -6.818 4.137 1.00 0.00 N ATOM 921 CA VAL A 57 -0.084 -6.736 3.680 1.00 0.00 C ATOM 922 C VAL A 57 -0.797 -8.100 3.672 1.00 0.00 C ATOM 923 O VAL A 57 -0.153 -9.139 3.811 1.00 0.00 O ATOM 924 CB VAL A 57 -0.147 -6.025 2.312 1.00 0.00 C ATOM 925 CG1 VAL A 57 0.440 -4.606 2.378 1.00 0.00 C ATOM 926 CG2 VAL A 57 0.538 -6.811 1.183 1.00 0.00 C ATOM 0 H VAL A 57 1.877 -7.474 3.600 1.00 0.00 H new ATOM 0 HA VAL A 57 -0.638 -6.137 4.403 1.00 0.00 H new ATOM 0 HB VAL A 57 -1.209 -5.965 2.074 1.00 0.00 H new ATOM 0 HG11 VAL A 57 0.377 -4.140 1.395 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.123 -4.012 3.098 1.00 0.00 H new ATOM 0 HG13 VAL A 57 1.484 -4.658 2.688 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.456 -6.254 0.250 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.590 -6.957 1.428 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.054 -7.781 1.070 1.00 0.00 H new ATOM 936 N GLU A 58 -2.119 -8.094 3.477 1.00 0.00 N ATOM 937 CA GLU A 58 -2.986 -9.245 3.240 1.00 0.00 C ATOM 938 C GLU A 58 -3.782 -9.020 1.948 1.00 0.00 C ATOM 939 O GLU A 58 -4.159 -7.890 1.616 1.00 0.00 O ATOM 940 CB GLU A 58 -3.944 -9.494 4.424 1.00 0.00 C ATOM 941 CG GLU A 58 -4.846 -8.289 4.754 1.00 0.00 C ATOM 942 CD GLU A 58 -6.219 -8.617 5.355 1.00 0.00 C ATOM 943 OE1 GLU A 58 -6.963 -9.437 4.770 1.00 0.00 O ATOM 944 OE2 GLU A 58 -6.661 -7.956 6.332 1.00 0.00 O ATOM 0 H GLU A 58 -2.646 -7.221 3.482 1.00 0.00 H new ATOM 0 HA GLU A 58 -2.360 -10.132 3.140 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -4.572 -10.355 4.197 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -3.358 -9.751 5.307 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.313 -7.642 5.450 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.000 -7.715 3.840 1.00 0.00 H new ATOM 951 N GLU A 59 -4.078 -10.114 1.250 1.00 0.00 N ATOM 952 CA GLU A 59 -4.648 -10.179 -0.100 1.00 0.00 C ATOM 953 C GLU A 59 -6.173 -10.030 -0.108 1.00 0.00 C ATOM 954 O GLU A 59 -6.899 -10.796 -0.745 1.00 0.00 O ATOM 955 CB GLU A 59 -4.174 -11.471 -0.808 1.00 0.00 C ATOM 956 CG GLU A 59 -4.609 -12.748 -0.065 1.00 0.00 C ATOM 957 CD GLU A 59 -5.089 -13.890 -0.982 1.00 0.00 C ATOM 958 OE1 GLU A 59 -6.070 -13.718 -1.751 1.00 0.00 O ATOM 959 OE2 GLU A 59 -4.530 -15.006 -0.948 1.00 0.00 O ATOM 0 H GLU A 59 -3.916 -11.044 1.636 1.00 0.00 H new ATOM 0 HA GLU A 59 -4.277 -9.324 -0.665 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -4.572 -11.492 -1.822 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -3.087 -11.457 -0.893 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -3.772 -13.107 0.534 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -5.411 -12.494 0.628 1.00 0.00 H new ATOM 966 N VAL A 60 -6.684 -9.035 0.606 1.00 0.00 N ATOM 967 CA VAL A 60 -8.115 -8.860 0.789 1.00 0.00 C ATOM 968 C VAL A 60 -8.849 -8.709 -0.558 1.00 0.00 C ATOM 969 O VAL A 60 -8.289 -8.301 -1.582 1.00 0.00 O ATOM 970 CB VAL A 60 -8.325 -7.695 1.772 1.00 0.00 C ATOM 971 CG1 VAL A 60 -8.180 -6.321 1.104 1.00 0.00 C ATOM 972 CG2 VAL A 60 -9.652 -7.777 2.528 1.00 0.00 C ATOM 0 H VAL A 60 -6.116 -8.328 1.073 1.00 0.00 H new ATOM 0 HA VAL A 60 -8.566 -9.751 1.227 1.00 0.00 H new ATOM 0 HB VAL A 60 -7.523 -7.802 2.502 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -8.338 -5.538 1.845 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -7.179 -6.225 0.683 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -8.919 -6.223 0.309 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -9.739 -6.927 3.204 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -10.478 -7.760 1.817 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -9.687 -8.703 3.103 1.00 0.00 H new