USER MOD reduce.3.24.130724 H: found=0, std=0, add=608, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 608 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 -110:sc= 0.184 USER MOD Set 1.2: A 48 THR OG1 : rot -20:sc= -0.425 USER MOD Set 2.1: A 21 THR OG1 : rot 180:sc= -0.441 USER MOD Set 2.2: A 24 THR OG1 : rot 128:sc= 0.272 USER MOD Single : A 3 THR OG1 : rot -20:sc= 0.486 USER MOD Single : A 6 THR OG1 : rot -64:sc= 1.21 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00825 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 50:sc= -1.28 USER MOD Single : A 42 SER OG : rot 180:sc= -0.11 USER MOD Single : A 46 MET CE :methyl 154:sc= -0.671 (180deg=-1.47) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot 8:sc= -0.865! USER MOD Single : A 79 ASN : amide:sc= -2.21! C(o=-2.2!,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 30 N THR A 3 14.682 -8.386 -1.595 1.00 1.52 N ATOM 31 CA THR A 3 13.466 -8.945 -1.069 1.00 1.28 C ATOM 32 C THR A 3 12.293 -7.991 -1.335 1.00 1.04 C ATOM 33 O THR A 3 12.184 -6.912 -0.721 1.00 1.23 O ATOM 34 CB THR A 3 13.650 -9.186 0.445 1.00 1.66 C ATOM 35 OG1 THR A 3 14.394 -8.083 1.028 1.00 2.10 O ATOM 36 CG2 THR A 3 14.383 -10.496 0.704 1.00 2.36 C ATOM 0 HA THR A 3 13.243 -9.893 -1.559 1.00 1.28 H new ATOM 0 HB THR A 3 12.664 -9.249 0.906 1.00 1.66 H new ATOM 0 HG1 THR A 3 14.884 -7.610 0.323 1.00 2.10 H new ATOM 0 HG21 THR A 3 14.500 -10.642 1.778 1.00 2.36 H new ATOM 0 HG22 THR A 3 13.809 -11.323 0.286 1.00 2.36 H new ATOM 0 HG23 THR A 3 15.366 -10.462 0.234 1.00 2.36 H new ATOM 44 N LEU A 4 11.454 -8.361 -2.269 1.00 0.77 N ATOM 45 CA LEU A 4 10.347 -7.535 -2.666 1.00 0.59 C ATOM 46 C LEU A 4 9.041 -8.145 -2.204 1.00 0.58 C ATOM 47 O LEU A 4 8.931 -9.362 -2.024 1.00 0.79 O ATOM 48 CB LEU A 4 10.319 -7.358 -4.195 1.00 0.63 C ATOM 49 CG LEU A 4 11.563 -6.728 -4.840 1.00 0.70 C ATOM 50 CD1 LEU A 4 11.398 -6.655 -6.347 1.00 0.86 C ATOM 51 CD2 LEU A 4 11.827 -5.343 -4.272 1.00 0.64 C ATOM 0 H LEU A 4 11.521 -9.244 -2.775 1.00 0.77 H new ATOM 0 HA LEU A 4 10.472 -6.558 -2.200 1.00 0.59 H new ATOM 0 HB2 LEU A 4 10.160 -8.337 -4.648 1.00 0.63 H new ATOM 0 HB3 LEU A 4 9.455 -6.744 -4.451 1.00 0.63 H new ATOM 0 HG LEU A 4 12.421 -7.360 -4.610 1.00 0.70 H new ATOM 0 HD11 LEU A 4 12.288 -6.206 -6.789 1.00 0.86 H new ATOM 0 HD12 LEU A 4 11.261 -7.660 -6.747 1.00 0.86 H new ATOM 0 HD13 LEU A 4 10.527 -6.046 -6.589 1.00 0.86 H new ATOM 0 HD21 LEU A 4 12.713 -4.919 -4.745 1.00 0.64 H new ATOM 0 HD22 LEU A 4 10.968 -4.700 -4.467 1.00 0.64 H new ATOM 0 HD23 LEU A 4 11.989 -5.416 -3.197 1.00 0.64 H new ATOM 63 N LEU A 5 8.066 -7.310 -1.987 1.00 0.53 N ATOM 64 CA LEU A 5 6.767 -7.773 -1.632 1.00 0.58 C ATOM 65 C LEU A 5 5.909 -7.886 -2.875 1.00 0.47 C ATOM 66 O LEU A 5 6.013 -7.059 -3.794 1.00 0.54 O ATOM 67 CB LEU A 5 6.122 -6.924 -0.485 1.00 0.85 C ATOM 68 CG LEU A 5 6.028 -5.380 -0.635 1.00 0.59 C ATOM 69 CD1 LEU A 5 4.999 -4.951 -1.667 1.00 0.85 C ATOM 70 CD2 LEU A 5 5.720 -4.743 0.706 1.00 1.27 C ATOM 0 H LEU A 5 8.154 -6.296 -2.052 1.00 0.53 H new ATOM 0 HA LEU A 5 6.850 -8.773 -1.206 1.00 0.58 H new ATOM 0 HB2 LEU A 5 5.110 -7.299 -0.330 1.00 0.85 H new ATOM 0 HB3 LEU A 5 6.681 -7.130 0.428 1.00 0.85 H new ATOM 0 HG LEU A 5 6.999 -5.036 -0.992 1.00 0.59 H new ATOM 0 HD11 LEU A 5 4.977 -3.863 -1.729 1.00 0.85 H new ATOM 0 HD12 LEU A 5 5.265 -5.364 -2.640 1.00 0.85 H new ATOM 0 HD13 LEU A 5 4.015 -5.317 -1.374 1.00 0.85 H new ATOM 0 HD21 LEU A 5 5.656 -3.661 0.589 1.00 1.27 H new ATOM 0 HD22 LEU A 5 4.770 -5.124 1.080 1.00 1.27 H new ATOM 0 HD23 LEU A 5 6.512 -4.985 1.414 1.00 1.27 H new ATOM 82 N THR A 6 5.126 -8.914 -2.920 1.00 0.43 N ATOM 83 CA THR A 6 4.280 -9.192 -4.034 1.00 0.48 C ATOM 84 C THR A 6 2.869 -8.681 -3.771 1.00 0.49 C ATOM 85 O THR A 6 2.629 -7.999 -2.762 1.00 0.52 O ATOM 86 CB THR A 6 4.275 -10.703 -4.371 1.00 0.58 C ATOM 87 OG1 THR A 6 3.898 -11.487 -3.205 1.00 0.64 O ATOM 88 CG2 THR A 6 5.645 -11.141 -4.855 1.00 0.76 C ATOM 0 H THR A 6 5.055 -9.599 -2.167 1.00 0.43 H new ATOM 0 HA THR A 6 4.677 -8.666 -4.902 1.00 0.48 H new ATOM 0 HB THR A 6 3.544 -10.871 -5.162 1.00 0.58 H new ATOM 0 HG1 THR A 6 4.572 -11.374 -2.503 1.00 0.64 H new ATOM 0 HG21 THR A 6 5.625 -12.206 -5.088 1.00 0.76 H new ATOM 0 HG22 THR A 6 5.912 -10.579 -5.750 1.00 0.76 H new ATOM 0 HG23 THR A 6 6.383 -10.954 -4.075 1.00 0.76 H new ATOM 96 N THR A 7 1.933 -9.036 -4.620 1.00 0.56 N ATOM 97 CA THR A 7 0.584 -8.586 -4.473 1.00 0.62 C ATOM 98 C THR A 7 -0.118 -9.307 -3.319 1.00 0.64 C ATOM 99 O THR A 7 -0.989 -8.737 -2.651 1.00 0.73 O ATOM 100 CB THR A 7 -0.192 -8.702 -5.801 1.00 0.74 C ATOM 101 OG1 THR A 7 0.003 -10.005 -6.379 1.00 1.34 O ATOM 102 CG2 THR A 7 0.288 -7.645 -6.780 1.00 1.19 C ATOM 0 H THR A 7 2.092 -9.642 -5.425 1.00 0.56 H new ATOM 0 HA THR A 7 0.606 -7.527 -4.215 1.00 0.62 H new ATOM 0 HB THR A 7 -1.252 -8.553 -5.595 1.00 0.74 H new ATOM 0 HG1 THR A 7 -0.496 -10.068 -7.220 1.00 1.34 H new ATOM 0 HG21 THR A 7 -0.266 -7.736 -7.714 1.00 1.19 H new ATOM 0 HG22 THR A 7 0.124 -6.655 -6.355 1.00 1.19 H new ATOM 0 HG23 THR A 7 1.351 -7.785 -6.974 1.00 1.19 H new ATOM 110 N ASP A 8 0.318 -10.534 -3.041 1.00 0.65 N ATOM 111 CA ASP A 8 -0.210 -11.287 -1.908 1.00 0.71 C ATOM 112 C ASP A 8 0.266 -10.648 -0.632 1.00 0.65 C ATOM 113 O ASP A 8 -0.490 -10.487 0.317 1.00 0.69 O ATOM 114 CB ASP A 8 0.203 -12.772 -1.930 1.00 0.86 C ATOM 115 CG ASP A 8 -0.400 -13.555 -3.074 1.00 1.61 C ATOM 116 OD1 ASP A 8 -1.646 -13.738 -3.103 1.00 1.74 O ATOM 117 OD2 ASP A 8 0.348 -13.983 -3.976 1.00 2.44 O ATOM 0 H ASP A 8 1.031 -11.024 -3.581 1.00 0.65 H new ATOM 0 HA ASP A 8 -1.298 -11.261 -1.974 1.00 0.71 H new ATOM 0 HB2 ASP A 8 1.289 -12.837 -1.990 1.00 0.86 H new ATOM 0 HB3 ASP A 8 -0.092 -13.236 -0.989 1.00 0.86 H new ATOM 122 N ASP A 9 1.526 -10.238 -0.631 1.00 0.60 N ATOM 123 CA ASP A 9 2.119 -9.574 0.533 1.00 0.61 C ATOM 124 C ASP A 9 1.438 -8.257 0.765 1.00 0.56 C ATOM 125 O ASP A 9 1.058 -7.937 1.884 1.00 0.62 O ATOM 126 CB ASP A 9 3.618 -9.317 0.358 1.00 0.64 C ATOM 127 CG ASP A 9 4.421 -10.555 0.127 1.00 1.13 C ATOM 128 OD1 ASP A 9 4.443 -11.435 0.992 1.00 1.32 O ATOM 129 OD2 ASP A 9 5.021 -10.691 -0.958 1.00 2.06 O ATOM 0 H ASP A 9 2.162 -10.351 -1.421 1.00 0.60 H new ATOM 0 HA ASP A 9 1.983 -10.242 1.383 1.00 0.61 H new ATOM 0 HB2 ASP A 9 3.765 -8.638 -0.482 1.00 0.64 H new ATOM 0 HB3 ASP A 9 3.996 -8.811 1.246 1.00 0.64 H new ATOM 134 N LEU A 10 1.255 -7.513 -0.316 1.00 0.52 N ATOM 135 CA LEU A 10 0.629 -6.204 -0.275 1.00 0.51 C ATOM 136 C LEU A 10 -0.788 -6.290 0.301 1.00 0.52 C ATOM 137 O LEU A 10 -1.181 -5.445 1.093 1.00 0.58 O ATOM 138 CB LEU A 10 0.628 -5.559 -1.668 1.00 0.50 C ATOM 139 CG LEU A 10 0.152 -4.106 -1.743 1.00 0.51 C ATOM 140 CD1 LEU A 10 1.018 -3.217 -0.865 1.00 0.60 C ATOM 141 CD2 LEU A 10 0.180 -3.612 -3.181 1.00 0.56 C ATOM 0 H LEU A 10 1.539 -7.804 -1.251 1.00 0.52 H new ATOM 0 HA LEU A 10 1.215 -5.567 0.388 1.00 0.51 H new ATOM 0 HB2 LEU A 10 1.641 -5.608 -2.068 1.00 0.50 H new ATOM 0 HB3 LEU A 10 -0.003 -6.160 -2.323 1.00 0.50 H new ATOM 0 HG LEU A 10 -0.874 -4.061 -1.379 1.00 0.51 H new ATOM 0 HD11 LEU A 10 0.666 -2.188 -0.930 1.00 0.60 H new ATOM 0 HD12 LEU A 10 0.957 -3.557 0.169 1.00 0.60 H new ATOM 0 HD13 LEU A 10 2.053 -3.269 -1.204 1.00 0.60 H new ATOM 0 HD21 LEU A 10 -0.161 -2.577 -3.217 1.00 0.56 H new ATOM 0 HD22 LEU A 10 1.198 -3.672 -3.567 1.00 0.56 H new ATOM 0 HD23 LEU A 10 -0.476 -4.232 -3.792 1.00 0.56 H new ATOM 153 N ARG A 11 -1.537 -7.329 -0.076 1.00 0.51 N ATOM 154 CA ARG A 11 -2.866 -7.540 0.494 1.00 0.54 C ATOM 155 C ARG A 11 -2.795 -7.781 1.978 1.00 0.53 C ATOM 156 O ARG A 11 -3.486 -7.127 2.745 1.00 0.57 O ATOM 157 CB ARG A 11 -3.612 -8.687 -0.168 1.00 0.60 C ATOM 158 CG ARG A 11 -4.203 -8.339 -1.500 1.00 0.82 C ATOM 159 CD ARG A 11 -4.990 -9.492 -2.081 1.00 0.98 C ATOM 160 NE ARG A 11 -4.131 -10.567 -2.543 1.00 1.50 N ATOM 161 CZ ARG A 11 -3.909 -10.826 -3.827 1.00 2.13 C ATOM 162 NH1 ARG A 11 -4.560 -10.131 -4.757 1.00 2.32 N ATOM 163 NH2 ARG A 11 -3.086 -11.789 -4.188 1.00 3.08 N ATOM 0 H ARG A 11 -1.250 -8.026 -0.763 1.00 0.51 H new ATOM 0 HA ARG A 11 -3.421 -6.622 0.303 1.00 0.54 H new ATOM 0 HB2 ARG A 11 -2.929 -9.527 -0.293 1.00 0.60 H new ATOM 0 HB3 ARG A 11 -4.409 -9.020 0.496 1.00 0.60 H new ATOM 0 HG2 ARG A 11 -4.854 -7.471 -1.394 1.00 0.82 H new ATOM 0 HG3 ARG A 11 -3.407 -8.058 -2.189 1.00 0.82 H new ATOM 0 HD2 ARG A 11 -5.677 -9.877 -1.327 1.00 0.98 H new ATOM 0 HD3 ARG A 11 -5.597 -9.133 -2.912 1.00 0.98 H new ATOM 0 HE ARG A 11 -3.674 -11.154 -1.845 1.00 1.50 H new ATOM 0 HH11 ARG A 11 -5.223 -9.406 -4.481 1.00 2.32 H new ATOM 0 HH12 ARG A 11 -4.396 -10.323 -5.745 1.00 2.32 H new ATOM 0 HH21 ARG A 11 -2.610 -12.346 -3.478 1.00 3.08 H new ATOM 0 HH22 ARG A 11 -2.924 -11.978 -5.177 1.00 3.08 H new ATOM 177 N ARG A 12 -1.916 -8.680 2.376 1.00 0.54 N ATOM 178 CA ARG A 12 -1.770 -9.053 3.781 1.00 0.59 C ATOM 179 C ARG A 12 -1.322 -7.858 4.623 1.00 0.61 C ATOM 180 O ARG A 12 -1.672 -7.740 5.796 1.00 0.66 O ATOM 181 CB ARG A 12 -0.778 -10.204 3.931 1.00 0.72 C ATOM 182 CG ARG A 12 -1.164 -11.465 3.170 1.00 0.94 C ATOM 183 CD ARG A 12 -0.159 -12.581 3.400 1.00 1.09 C ATOM 184 NE ARG A 12 1.206 -12.197 3.001 1.00 1.71 N ATOM 185 CZ ARG A 12 2.270 -12.225 3.821 1.00 2.06 C ATOM 186 NH1 ARG A 12 2.134 -12.671 5.062 1.00 1.90 N ATOM 187 NH2 ARG A 12 3.463 -11.853 3.383 1.00 3.10 N ATOM 0 H ARG A 12 -1.284 -9.173 1.745 1.00 0.54 H new ATOM 0 HA ARG A 12 -2.745 -9.380 4.143 1.00 0.59 H new ATOM 0 HB2 ARG A 12 0.202 -9.871 3.587 1.00 0.72 H new ATOM 0 HB3 ARG A 12 -0.679 -10.448 4.989 1.00 0.72 H new ATOM 0 HG2 ARG A 12 -2.154 -11.794 3.486 1.00 0.94 H new ATOM 0 HG3 ARG A 12 -1.227 -11.244 2.105 1.00 0.94 H new ATOM 0 HD2 ARG A 12 -0.162 -12.858 4.454 1.00 1.09 H new ATOM 0 HD3 ARG A 12 -0.465 -13.463 2.838 1.00 1.09 H new ATOM 0 HE ARG A 12 1.353 -11.890 2.040 1.00 1.71 H new ATOM 0 HH11 ARG A 12 1.224 -12.992 5.392 1.00 1.90 H new ATOM 0 HH12 ARG A 12 2.940 -12.694 5.687 1.00 1.90 H new ATOM 0 HH21 ARG A 12 3.578 -11.543 2.418 1.00 3.10 H new ATOM 0 HH22 ARG A 12 4.267 -11.877 4.011 1.00 3.10 H new ATOM 201 N ALA A 13 -0.551 -6.990 4.018 1.00 0.66 N ATOM 202 CA ALA A 13 -0.065 -5.793 4.667 1.00 0.77 C ATOM 203 C ALA A 13 -1.147 -4.728 4.750 1.00 0.66 C ATOM 204 O ALA A 13 -1.253 -4.015 5.737 1.00 0.70 O ATOM 205 CB ALA A 13 1.113 -5.252 3.912 1.00 0.95 C ATOM 0 H ALA A 13 -0.239 -7.093 3.052 1.00 0.66 H new ATOM 0 HA ALA A 13 0.232 -6.057 5.682 1.00 0.77 H new ATOM 0 HB1 ALA A 13 1.477 -4.350 4.404 1.00 0.95 H new ATOM 0 HB2 ALA A 13 1.906 -5.999 3.891 1.00 0.95 H new ATOM 0 HB3 ALA A 13 0.813 -5.013 2.892 1.00 0.95 H new ATOM 211 N LEU A 14 -1.952 -4.630 3.711 1.00 0.58 N ATOM 212 CA LEU A 14 -3.013 -3.636 3.651 1.00 0.57 C ATOM 213 C LEU A 14 -4.079 -3.945 4.718 1.00 0.56 C ATOM 214 O LEU A 14 -4.669 -3.037 5.327 1.00 0.77 O ATOM 215 CB LEU A 14 -3.622 -3.609 2.237 1.00 0.59 C ATOM 216 CG LEU A 14 -4.571 -2.454 1.920 1.00 0.69 C ATOM 217 CD1 LEU A 14 -3.848 -1.123 2.042 1.00 1.09 C ATOM 218 CD2 LEU A 14 -5.145 -2.609 0.522 1.00 1.40 C ATOM 0 H LEU A 14 -1.893 -5.231 2.889 1.00 0.58 H new ATOM 0 HA LEU A 14 -2.604 -2.648 3.861 1.00 0.57 H new ATOM 0 HB2 LEU A 14 -2.805 -3.586 1.515 1.00 0.59 H new ATOM 0 HB3 LEU A 14 -4.160 -4.544 2.080 1.00 0.59 H new ATOM 0 HG LEU A 14 -5.389 -2.475 2.640 1.00 0.69 H new ATOM 0 HD11 LEU A 14 -4.539 -0.311 1.813 1.00 1.09 H new ATOM 0 HD12 LEU A 14 -3.473 -1.004 3.059 1.00 1.09 H new ATOM 0 HD13 LEU A 14 -3.013 -1.097 1.342 1.00 1.09 H new ATOM 0 HD21 LEU A 14 -5.819 -1.779 0.311 1.00 1.40 H new ATOM 0 HD22 LEU A 14 -4.334 -2.612 -0.206 1.00 1.40 H new ATOM 0 HD23 LEU A 14 -5.695 -3.548 0.456 1.00 1.40 H new ATOM 230 N VAL A 15 -4.271 -5.242 4.982 1.00 0.46 N ATOM 231 CA VAL A 15 -5.206 -5.702 6.010 1.00 0.49 C ATOM 232 C VAL A 15 -4.794 -5.186 7.405 1.00 0.52 C ATOM 233 O VAL A 15 -5.645 -4.956 8.264 1.00 0.66 O ATOM 234 CB VAL A 15 -5.334 -7.268 6.037 1.00 0.55 C ATOM 235 CG1 VAL A 15 -6.291 -7.738 7.129 1.00 0.67 C ATOM 236 CG2 VAL A 15 -5.802 -7.794 4.689 1.00 0.59 C ATOM 0 H VAL A 15 -3.787 -5.995 4.493 1.00 0.46 H new ATOM 0 HA VAL A 15 -6.181 -5.290 5.751 1.00 0.49 H new ATOM 0 HB VAL A 15 -4.343 -7.666 6.255 1.00 0.55 H new ATOM 0 HG11 VAL A 15 -6.352 -8.826 7.115 1.00 0.67 H new ATOM 0 HG12 VAL A 15 -5.925 -7.407 8.101 1.00 0.67 H new ATOM 0 HG13 VAL A 15 -7.280 -7.316 6.952 1.00 0.67 H new ATOM 0 HG21 VAL A 15 -5.884 -8.880 4.731 1.00 0.59 H new ATOM 0 HG22 VAL A 15 -6.775 -7.366 4.449 1.00 0.59 H new ATOM 0 HG23 VAL A 15 -5.083 -7.513 3.919 1.00 0.59 H new ATOM 246 N GLU A 16 -3.500 -4.905 7.581 1.00 0.48 N ATOM 247 CA GLU A 16 -2.965 -4.450 8.865 1.00 0.54 C ATOM 248 C GLU A 16 -3.515 -3.076 9.280 1.00 0.51 C ATOM 249 O GLU A 16 -3.451 -2.704 10.463 1.00 0.63 O ATOM 250 CB GLU A 16 -1.432 -4.419 8.853 1.00 0.64 C ATOM 251 CG GLU A 16 -0.773 -5.772 8.632 1.00 0.83 C ATOM 252 CD GLU A 16 0.735 -5.694 8.685 1.00 1.12 C ATOM 253 OE1 GLU A 16 1.306 -5.632 9.798 1.00 1.14 O ATOM 254 OE2 GLU A 16 1.388 -5.670 7.628 1.00 1.94 O ATOM 0 H GLU A 16 -2.800 -4.986 6.844 1.00 0.48 H new ATOM 0 HA GLU A 16 -3.298 -5.177 9.606 1.00 0.54 H new ATOM 0 HB2 GLU A 16 -1.102 -3.736 8.070 1.00 0.64 H new ATOM 0 HB3 GLU A 16 -1.083 -4.010 9.801 1.00 0.64 H new ATOM 0 HG2 GLU A 16 -1.125 -6.472 9.390 1.00 0.83 H new ATOM 0 HG3 GLU A 16 -1.080 -6.169 7.664 1.00 0.83 H new ATOM 261 N SER A 17 -4.021 -2.314 8.328 1.00 0.49 N ATOM 262 CA SER A 17 -4.588 -1.018 8.637 1.00 0.58 C ATOM 263 C SER A 17 -6.110 -1.055 8.635 1.00 0.66 C ATOM 264 O SER A 17 -6.754 -0.352 9.411 1.00 0.98 O ATOM 265 CB SER A 17 -4.075 0.021 7.666 1.00 0.62 C ATOM 266 OG SER A 17 -2.660 0.025 7.671 1.00 1.38 O ATOM 0 H SER A 17 -4.050 -2.569 7.341 1.00 0.49 H new ATOM 0 HA SER A 17 -4.272 -0.745 9.644 1.00 0.58 H new ATOM 0 HB2 SER A 17 -4.444 -0.192 6.663 1.00 0.62 H new ATOM 0 HB3 SER A 17 -4.451 1.006 7.941 1.00 0.62 H new ATOM 0 HG SER A 17 -2.337 0.851 8.088 1.00 1.38 H new ATOM 272 N ALA A 18 -6.686 -1.876 7.781 1.00 0.65 N ATOM 273 CA ALA A 18 -8.136 -1.989 7.714 1.00 0.88 C ATOM 274 C ALA A 18 -8.666 -2.776 8.900 1.00 0.85 C ATOM 275 O ALA A 18 -9.727 -2.458 9.461 1.00 1.04 O ATOM 276 CB ALA A 18 -8.561 -2.650 6.418 1.00 1.13 C ATOM 0 H ALA A 18 -6.180 -2.473 7.126 1.00 0.65 H new ATOM 0 HA ALA A 18 -8.556 -0.984 7.746 1.00 0.88 H new ATOM 0 HB1 ALA A 18 -9.648 -2.725 6.387 1.00 1.13 H new ATOM 0 HB2 ALA A 18 -8.215 -2.053 5.574 1.00 1.13 H new ATOM 0 HB3 ALA A 18 -8.127 -3.648 6.359 1.00 1.13 H new ATOM 282 N GLY A 19 -7.922 -3.795 9.285 1.00 0.79 N ATOM 283 CA GLY A 19 -8.316 -4.651 10.367 1.00 0.97 C ATOM 284 C GLY A 19 -9.276 -5.694 9.892 1.00 1.18 C ATOM 285 O GLY A 19 -8.902 -6.841 9.645 1.00 1.57 O ATOM 0 H GLY A 19 -7.032 -4.045 8.853 1.00 0.79 H new ATOM 0 HA2 GLY A 19 -7.436 -5.129 10.798 1.00 0.97 H new ATOM 0 HA3 GLY A 19 -8.777 -4.058 11.157 1.00 0.97 H new ATOM 289 N GLU A 20 -10.493 -5.281 9.704 1.00 1.43 N ATOM 290 CA GLU A 20 -11.539 -6.144 9.249 1.00 1.75 C ATOM 291 C GLU A 20 -11.957 -5.746 7.844 1.00 1.79 C ATOM 292 O GLU A 20 -12.695 -4.784 7.648 1.00 2.30 O ATOM 293 CB GLU A 20 -12.720 -6.100 10.216 1.00 2.40 C ATOM 294 CG GLU A 20 -12.423 -6.714 11.578 1.00 3.14 C ATOM 295 CD GLU A 20 -12.193 -8.205 11.491 1.00 3.62 C ATOM 296 OE1 GLU A 20 -13.193 -8.968 11.481 1.00 4.15 O ATOM 297 OE2 GLU A 20 -11.035 -8.646 11.416 1.00 3.97 O ATOM 0 H GLU A 20 -10.791 -4.319 9.865 1.00 1.43 H new ATOM 0 HA GLU A 20 -11.175 -7.171 9.219 1.00 1.75 H new ATOM 0 HB2 GLU A 20 -13.026 -5.063 10.354 1.00 2.40 H new ATOM 0 HB3 GLU A 20 -13.564 -6.624 9.768 1.00 2.40 H new ATOM 0 HG2 GLU A 20 -11.542 -6.236 12.006 1.00 3.14 H new ATOM 0 HG3 GLU A 20 -13.254 -6.515 12.254 1.00 3.14 H new ATOM 304 N THR A 21 -11.445 -6.457 6.882 1.00 1.91 N ATOM 305 CA THR A 21 -11.732 -6.209 5.494 1.00 2.43 C ATOM 306 C THR A 21 -12.152 -7.521 4.818 1.00 2.45 C ATOM 307 O THR A 21 -11.325 -8.330 4.396 1.00 3.06 O ATOM 308 CB THR A 21 -10.505 -5.531 4.772 1.00 3.22 C ATOM 309 OG1 THR A 21 -10.704 -5.464 3.348 1.00 3.77 O ATOM 310 CG2 THR A 21 -9.182 -6.232 5.080 1.00 3.83 C ATOM 0 H THR A 21 -10.807 -7.237 7.039 1.00 1.91 H new ATOM 0 HA THR A 21 -12.561 -5.505 5.416 1.00 2.43 H new ATOM 0 HB THR A 21 -10.444 -4.518 5.169 1.00 3.22 H new ATOM 0 HG1 THR A 21 -9.928 -5.038 2.929 1.00 3.77 H new ATOM 0 HG21 THR A 21 -8.371 -5.724 4.558 1.00 3.83 H new ATOM 0 HG22 THR A 21 -8.996 -6.203 6.154 1.00 3.83 H new ATOM 0 HG23 THR A 21 -9.234 -7.269 4.749 1.00 3.83 H new ATOM 318 N ASP A 22 -13.429 -7.777 4.823 1.00 2.17 N ATOM 319 CA ASP A 22 -13.950 -8.999 4.241 1.00 2.48 C ATOM 320 C ASP A 22 -14.649 -8.696 2.915 1.00 2.10 C ATOM 321 O ASP A 22 -14.552 -9.470 1.954 1.00 2.55 O ATOM 322 CB ASP A 22 -14.916 -9.726 5.217 1.00 3.04 C ATOM 323 CG ASP A 22 -16.325 -9.141 5.295 1.00 3.67 C ATOM 324 OD1 ASP A 22 -16.497 -7.957 5.652 1.00 4.25 O ATOM 325 OD2 ASP A 22 -17.291 -9.872 4.988 1.00 3.96 O ATOM 0 H ASP A 22 -14.136 -7.160 5.222 1.00 2.17 H new ATOM 0 HA ASP A 22 -13.110 -9.668 4.052 1.00 2.48 H new ATOM 0 HB2 ASP A 22 -14.990 -10.771 4.918 1.00 3.04 H new ATOM 0 HB3 ASP A 22 -14.478 -9.711 6.215 1.00 3.04 H new ATOM 330 N GLY A 23 -15.277 -7.530 2.844 1.00 1.96 N ATOM 331 CA GLY A 23 -16.054 -7.160 1.680 1.00 2.00 C ATOM 332 C GLY A 23 -15.206 -6.638 0.558 1.00 1.94 C ATOM 333 O GLY A 23 -15.597 -6.699 -0.605 1.00 2.20 O ATOM 0 H GLY A 23 -15.260 -6.827 3.582 1.00 1.96 H new ATOM 0 HA2 GLY A 23 -16.615 -8.027 1.332 1.00 2.00 H new ATOM 0 HA3 GLY A 23 -16.783 -6.401 1.962 1.00 2.00 H new ATOM 337 N THR A 24 -14.057 -6.124 0.903 1.00 1.83 N ATOM 338 CA THR A 24 -13.130 -5.581 -0.056 1.00 1.80 C ATOM 339 C THR A 24 -12.487 -6.728 -0.852 1.00 1.84 C ATOM 340 O THR A 24 -11.557 -7.380 -0.361 1.00 1.90 O ATOM 341 CB THR A 24 -12.032 -4.826 0.705 1.00 1.83 C ATOM 342 OG1 THR A 24 -12.648 -4.013 1.728 1.00 1.96 O ATOM 343 CG2 THR A 24 -11.225 -3.935 -0.232 1.00 1.85 C ATOM 0 H THR A 24 -13.733 -6.069 1.869 1.00 1.83 H new ATOM 0 HA THR A 24 -13.651 -4.911 -0.740 1.00 1.80 H new ATOM 0 HB THR A 24 -11.353 -5.553 1.151 1.00 1.83 H new ATOM 0 HG1 THR A 24 -12.221 -4.195 2.591 1.00 1.96 H new ATOM 0 HG21 THR A 24 -10.455 -3.413 0.336 1.00 1.85 H new ATOM 0 HG22 THR A 24 -10.756 -4.547 -1.002 1.00 1.85 H new ATOM 0 HG23 THR A 24 -11.887 -3.207 -0.701 1.00 1.85 H new ATOM 351 N ASP A 25 -13.061 -7.041 -2.002 1.00 1.96 N ATOM 352 CA ASP A 25 -12.525 -8.086 -2.876 1.00 2.09 C ATOM 353 C ASP A 25 -11.237 -7.605 -3.486 1.00 1.62 C ATOM 354 O ASP A 25 -11.223 -6.915 -4.500 1.00 1.86 O ATOM 355 CB ASP A 25 -13.508 -8.502 -3.982 1.00 2.69 C ATOM 356 CG ASP A 25 -14.807 -9.049 -3.454 1.00 3.10 C ATOM 357 OD1 ASP A 25 -14.797 -10.104 -2.785 1.00 3.40 O ATOM 358 OD2 ASP A 25 -15.868 -8.440 -3.712 1.00 3.55 O ATOM 0 H ASP A 25 -13.902 -6.587 -2.358 1.00 1.96 H new ATOM 0 HA ASP A 25 -12.352 -8.971 -2.264 1.00 2.09 H new ATOM 0 HB2 ASP A 25 -13.716 -7.640 -4.615 1.00 2.69 H new ATOM 0 HB3 ASP A 25 -13.036 -9.255 -4.613 1.00 2.69 H new ATOM 363 N LEU A 26 -10.168 -7.950 -2.850 1.00 1.28 N ATOM 364 CA LEU A 26 -8.868 -7.469 -3.205 1.00 0.95 C ATOM 365 C LEU A 26 -8.055 -8.614 -3.826 1.00 1.02 C ATOM 366 O LEU A 26 -6.911 -8.434 -4.268 1.00 1.36 O ATOM 367 CB LEU A 26 -8.218 -6.956 -1.920 1.00 1.16 C ATOM 368 CG LEU A 26 -7.035 -6.023 -2.057 1.00 0.73 C ATOM 369 CD1 LEU A 26 -7.465 -4.717 -2.711 1.00 0.86 C ATOM 370 CD2 LEU A 26 -6.439 -5.761 -0.693 1.00 1.05 C ATOM 0 H LEU A 26 -10.170 -8.586 -2.053 1.00 1.28 H new ATOM 0 HA LEU A 26 -8.918 -6.666 -3.941 1.00 0.95 H new ATOM 0 HB2 LEU A 26 -8.984 -6.444 -1.338 1.00 1.16 H new ATOM 0 HB3 LEU A 26 -7.899 -7.820 -1.337 1.00 1.16 H new ATOM 0 HG LEU A 26 -6.281 -6.489 -2.691 1.00 0.73 H new ATOM 0 HD11 LEU A 26 -6.604 -4.055 -2.803 1.00 0.86 H new ATOM 0 HD12 LEU A 26 -7.872 -4.923 -3.701 1.00 0.86 H new ATOM 0 HD13 LEU A 26 -8.227 -4.237 -2.098 1.00 0.86 H new ATOM 0 HD21 LEU A 26 -5.587 -5.089 -0.791 1.00 1.05 H new ATOM 0 HD22 LEU A 26 -7.190 -5.303 -0.050 1.00 1.05 H new ATOM 0 HD23 LEU A 26 -6.110 -6.702 -0.253 1.00 1.05 H new ATOM 382 N SER A 27 -8.659 -9.783 -3.836 1.00 1.03 N ATOM 383 CA SER A 27 -8.071 -10.991 -4.393 1.00 1.23 C ATOM 384 C SER A 27 -7.859 -10.868 -5.913 1.00 1.39 C ATOM 385 O SER A 27 -8.529 -10.058 -6.587 1.00 2.16 O ATOM 386 CB SER A 27 -8.980 -12.170 -4.071 1.00 1.77 C ATOM 387 OG SER A 27 -9.173 -12.274 -2.666 1.00 2.39 O ATOM 0 H SER A 27 -9.592 -9.927 -3.450 1.00 1.03 H new ATOM 0 HA SER A 27 -7.089 -11.146 -3.946 1.00 1.23 H new ATOM 0 HB2 SER A 27 -9.941 -12.043 -4.569 1.00 1.77 H new ATOM 0 HB3 SER A 27 -8.542 -13.091 -4.454 1.00 1.77 H new ATOM 0 HG SER A 27 -9.760 -13.034 -2.472 1.00 2.39 H new ATOM 393 N GLY A 28 -6.926 -11.651 -6.435 1.00 1.32 N ATOM 394 CA GLY A 28 -6.612 -11.601 -7.845 1.00 1.62 C ATOM 395 C GLY A 28 -5.741 -10.414 -8.133 1.00 1.42 C ATOM 396 O GLY A 28 -4.751 -10.179 -7.428 1.00 1.77 O ATOM 0 H GLY A 28 -6.378 -12.325 -5.900 1.00 1.32 H new ATOM 0 HA2 GLY A 28 -6.104 -12.517 -8.146 1.00 1.62 H new ATOM 0 HA3 GLY A 28 -7.530 -11.539 -8.429 1.00 1.62 H new ATOM 400 N ASP A 29 -6.075 -9.654 -9.128 1.00 1.39 N ATOM 401 CA ASP A 29 -5.337 -8.448 -9.386 1.00 1.21 C ATOM 402 C ASP A 29 -6.120 -7.305 -8.835 1.00 0.96 C ATOM 403 O ASP A 29 -7.336 -7.212 -9.046 1.00 1.17 O ATOM 404 CB ASP A 29 -5.048 -8.207 -10.866 1.00 1.44 C ATOM 405 CG ASP A 29 -4.195 -6.961 -11.058 1.00 1.84 C ATOM 406 OD1 ASP A 29 -4.749 -5.848 -11.145 1.00 2.30 O ATOM 407 OD2 ASP A 29 -2.956 -7.078 -11.076 1.00 2.28 O ATOM 0 H ASP A 29 -6.844 -9.840 -9.771 1.00 1.39 H new ATOM 0 HA ASP A 29 -4.364 -8.546 -8.905 1.00 1.21 H new ATOM 0 HB2 ASP A 29 -4.535 -9.072 -11.286 1.00 1.44 H new ATOM 0 HB3 ASP A 29 -5.986 -8.098 -11.411 1.00 1.44 H new ATOM 412 N PHE A 30 -5.460 -6.446 -8.146 1.00 0.73 N ATOM 413 CA PHE A 30 -6.115 -5.339 -7.522 1.00 0.56 C ATOM 414 C PHE A 30 -5.434 -4.042 -7.886 1.00 0.46 C ATOM 415 O PHE A 30 -5.712 -3.013 -7.312 1.00 0.43 O ATOM 416 CB PHE A 30 -6.179 -5.542 -5.994 1.00 0.53 C ATOM 417 CG PHE A 30 -4.853 -5.704 -5.294 1.00 0.55 C ATOM 418 CD1 PHE A 30 -4.156 -6.894 -5.361 1.00 0.74 C ATOM 419 CD2 PHE A 30 -4.317 -4.667 -4.560 1.00 0.55 C ATOM 420 CE1 PHE A 30 -2.960 -7.044 -4.712 1.00 0.89 C ATOM 421 CE2 PHE A 30 -3.120 -4.813 -3.905 1.00 0.68 C ATOM 422 CZ PHE A 30 -2.438 -6.003 -3.984 1.00 0.83 C ATOM 0 H PHE A 30 -4.452 -6.484 -7.995 1.00 0.73 H new ATOM 0 HA PHE A 30 -7.139 -5.284 -7.891 1.00 0.56 H new ATOM 0 HB2 PHE A 30 -6.698 -4.690 -5.555 1.00 0.53 H new ATOM 0 HB3 PHE A 30 -6.786 -6.424 -5.789 1.00 0.53 H new ATOM 0 HD1 PHE A 30 -4.559 -7.717 -5.933 1.00 0.74 H new ATOM 0 HD2 PHE A 30 -4.846 -3.727 -4.500 1.00 0.55 H new ATOM 0 HE1 PHE A 30 -2.427 -7.981 -4.773 1.00 0.89 H new ATOM 0 HE2 PHE A 30 -2.715 -3.994 -3.329 1.00 0.68 H new ATOM 0 HZ PHE A 30 -1.493 -6.120 -3.474 1.00 0.83 H new ATOM 432 N LEU A 31 -4.597 -4.083 -8.907 1.00 0.49 N ATOM 433 CA LEU A 31 -3.819 -2.928 -9.299 1.00 0.49 C ATOM 434 C LEU A 31 -4.634 -1.912 -10.072 1.00 0.49 C ATOM 435 O LEU A 31 -4.168 -0.803 -10.318 1.00 0.58 O ATOM 436 CB LEU A 31 -2.546 -3.325 -10.062 1.00 0.59 C ATOM 437 CG LEU A 31 -1.338 -3.770 -9.210 1.00 0.86 C ATOM 438 CD1 LEU A 31 -1.646 -4.955 -8.318 1.00 1.08 C ATOM 439 CD2 LEU A 31 -0.135 -4.059 -10.091 1.00 1.85 C ATOM 0 H LEU A 31 -4.440 -4.911 -9.481 1.00 0.49 H new ATOM 0 HA LEU A 31 -3.508 -2.443 -8.374 1.00 0.49 H new ATOM 0 HB2 LEU A 31 -2.798 -4.136 -10.745 1.00 0.59 H new ATOM 0 HB3 LEU A 31 -2.237 -2.477 -10.674 1.00 0.59 H new ATOM 0 HG LEU A 31 -1.102 -2.936 -8.548 1.00 0.86 H new ATOM 0 HD11 LEU A 31 -0.757 -5.220 -7.745 1.00 1.08 H new ATOM 0 HD12 LEU A 31 -2.455 -4.696 -7.635 1.00 1.08 H new ATOM 0 HD13 LEU A 31 -1.948 -5.804 -8.932 1.00 1.08 H new ATOM 0 HD21 LEU A 31 0.705 -4.371 -9.470 1.00 1.85 H new ATOM 0 HD22 LEU A 31 -0.382 -4.855 -10.794 1.00 1.85 H new ATOM 0 HD23 LEU A 31 0.137 -3.159 -10.643 1.00 1.85 H new ATOM 451 N ASP A 32 -5.834 -2.285 -10.458 1.00 0.49 N ATOM 452 CA ASP A 32 -6.721 -1.353 -11.133 1.00 0.67 C ATOM 453 C ASP A 32 -7.873 -0.991 -10.241 1.00 0.57 C ATOM 454 O ASP A 32 -8.761 -0.240 -10.633 1.00 0.74 O ATOM 455 CB ASP A 32 -7.236 -1.896 -12.470 1.00 0.94 C ATOM 456 CG ASP A 32 -6.134 -2.143 -13.452 1.00 1.76 C ATOM 457 OD1 ASP A 32 -5.518 -1.175 -13.929 1.00 2.27 O ATOM 458 OD2 ASP A 32 -5.863 -3.321 -13.793 1.00 2.55 O ATOM 0 H ASP A 32 -6.220 -3.219 -10.319 1.00 0.49 H new ATOM 0 HA ASP A 32 -6.137 -0.459 -11.353 1.00 0.67 H new ATOM 0 HB2 ASP A 32 -7.778 -2.825 -12.296 1.00 0.94 H new ATOM 0 HB3 ASP A 32 -7.946 -1.188 -12.897 1.00 0.94 H new ATOM 463 N LEU A 33 -7.861 -1.520 -9.036 1.00 0.51 N ATOM 464 CA LEU A 33 -8.888 -1.208 -8.072 1.00 0.60 C ATOM 465 C LEU A 33 -8.616 0.136 -7.469 1.00 0.50 C ATOM 466 O LEU A 33 -7.563 0.358 -6.878 1.00 0.60 O ATOM 467 CB LEU A 33 -8.988 -2.274 -6.977 1.00 0.85 C ATOM 468 CG LEU A 33 -9.573 -3.622 -7.396 1.00 0.69 C ATOM 469 CD1 LEU A 33 -9.563 -4.584 -6.228 1.00 1.35 C ATOM 470 CD2 LEU A 33 -10.992 -3.440 -7.890 1.00 1.12 C ATOM 0 H LEU A 33 -7.149 -2.169 -8.703 1.00 0.51 H new ATOM 0 HA LEU A 33 -9.846 -1.191 -8.592 1.00 0.60 H new ATOM 0 HB2 LEU A 33 -7.990 -2.445 -6.574 1.00 0.85 H new ATOM 0 HB3 LEU A 33 -9.596 -1.875 -6.165 1.00 0.85 H new ATOM 0 HG LEU A 33 -8.961 -4.031 -8.200 1.00 0.69 H new ATOM 0 HD11 LEU A 33 -9.982 -5.540 -6.541 1.00 1.35 H new ATOM 0 HD12 LEU A 33 -8.538 -4.731 -5.887 1.00 1.35 H new ATOM 0 HD13 LEU A 33 -10.161 -4.174 -5.414 1.00 1.35 H new ATOM 0 HD21 LEU A 33 -11.401 -4.406 -8.186 1.00 1.12 H new ATOM 0 HD22 LEU A 33 -11.603 -3.016 -7.093 1.00 1.12 H new ATOM 0 HD23 LEU A 33 -10.995 -2.766 -8.747 1.00 1.12 H new ATOM 482 N ARG A 34 -9.539 1.031 -7.636 1.00 0.50 N ATOM 483 CA ARG A 34 -9.373 2.380 -7.135 1.00 0.51 C ATOM 484 C ARG A 34 -9.673 2.359 -5.670 1.00 0.47 C ATOM 485 O ARG A 34 -10.630 1.702 -5.247 1.00 0.58 O ATOM 486 CB ARG A 34 -10.340 3.340 -7.834 1.00 0.67 C ATOM 487 CG ARG A 34 -10.351 3.184 -9.332 1.00 0.85 C ATOM 488 CD ARG A 34 -9.003 3.436 -9.950 1.00 0.93 C ATOM 489 NE ARG A 34 -8.938 2.800 -11.268 1.00 1.72 N ATOM 490 CZ ARG A 34 -8.011 2.995 -12.197 1.00 2.04 C ATOM 491 NH1 ARG A 34 -7.136 3.984 -12.085 1.00 1.66 N ATOM 492 NH2 ARG A 34 -7.991 2.202 -13.259 1.00 3.07 N ATOM 0 H ARG A 34 -10.423 0.861 -8.116 1.00 0.50 H new ATOM 0 HA ARG A 34 -8.356 2.722 -7.325 1.00 0.51 H new ATOM 0 HB2 ARG A 34 -11.347 3.175 -7.450 1.00 0.67 H new ATOM 0 HB3 ARG A 34 -10.068 4.365 -7.584 1.00 0.67 H new ATOM 0 HG2 ARG A 34 -10.680 2.177 -9.586 1.00 0.85 H new ATOM 0 HG3 ARG A 34 -11.078 3.875 -9.760 1.00 0.85 H new ATOM 0 HD2 ARG A 34 -8.830 4.508 -10.044 1.00 0.93 H new ATOM 0 HD3 ARG A 34 -8.217 3.041 -9.306 1.00 0.93 H new ATOM 0 HE ARG A 34 -9.682 2.140 -11.495 1.00 1.72 H new ATOM 0 HH11 ARG A 34 -7.170 4.606 -11.277 1.00 1.66 H new ATOM 0 HH12 ARG A 34 -6.428 4.123 -12.806 1.00 1.66 H new ATOM 0 HH21 ARG A 34 -8.681 1.457 -13.352 1.00 3.07 H new ATOM 0 HH22 ARG A 34 -7.286 2.337 -13.983 1.00 3.07 H new ATOM 506 N PHE A 35 -8.900 3.064 -4.892 1.00 0.42 N ATOM 507 CA PHE A 35 -9.108 3.081 -3.455 1.00 0.42 C ATOM 508 C PHE A 35 -10.429 3.711 -3.110 1.00 0.53 C ATOM 509 O PHE A 35 -11.105 3.280 -2.180 1.00 0.61 O ATOM 510 CB PHE A 35 -7.966 3.762 -2.725 1.00 0.41 C ATOM 511 CG PHE A 35 -6.677 3.044 -2.905 1.00 0.39 C ATOM 512 CD1 PHE A 35 -6.375 1.928 -2.147 1.00 0.43 C ATOM 513 CD2 PHE A 35 -5.782 3.465 -3.844 1.00 0.44 C ATOM 514 CE1 PHE A 35 -5.186 1.258 -2.331 1.00 0.51 C ATOM 515 CE2 PHE A 35 -4.603 2.810 -4.037 1.00 0.51 C ATOM 516 CZ PHE A 35 -4.296 1.703 -3.279 1.00 0.53 C ATOM 0 H PHE A 35 -8.121 3.635 -5.219 1.00 0.42 H new ATOM 0 HA PHE A 35 -9.129 2.045 -3.117 1.00 0.42 H new ATOM 0 HB2 PHE A 35 -7.864 4.785 -3.088 1.00 0.41 H new ATOM 0 HB3 PHE A 35 -8.201 3.822 -1.662 1.00 0.41 H new ATOM 0 HD1 PHE A 35 -7.077 1.579 -1.405 1.00 0.43 H new ATOM 0 HD2 PHE A 35 -6.012 4.332 -4.445 1.00 0.44 H new ATOM 0 HE1 PHE A 35 -4.954 0.388 -1.734 1.00 0.51 H new ATOM 0 HE2 PHE A 35 -3.908 3.160 -4.786 1.00 0.51 H new ATOM 0 HZ PHE A 35 -3.360 1.186 -3.429 1.00 0.53 H new ATOM 526 N GLU A 36 -10.835 4.670 -3.917 1.00 0.64 N ATOM 527 CA GLU A 36 -12.097 5.339 -3.719 1.00 0.83 C ATOM 528 C GLU A 36 -13.258 4.344 -3.945 1.00 0.92 C ATOM 529 O GLU A 36 -14.308 4.415 -3.303 1.00 1.05 O ATOM 530 CB GLU A 36 -12.212 6.517 -4.686 1.00 1.00 C ATOM 531 CG GLU A 36 -13.358 7.448 -4.373 1.00 1.56 C ATOM 532 CD GLU A 36 -13.176 8.150 -3.048 1.00 2.05 C ATOM 533 OE1 GLU A 36 -13.312 7.492 -2.003 1.00 2.77 O ATOM 534 OE2 GLU A 36 -12.877 9.363 -3.029 1.00 2.39 O ATOM 0 H GLU A 36 -10.302 5.003 -4.721 1.00 0.64 H new ATOM 0 HA GLU A 36 -12.151 5.715 -2.697 1.00 0.83 H new ATOM 0 HB2 GLU A 36 -11.280 7.083 -4.668 1.00 1.00 H new ATOM 0 HB3 GLU A 36 -12.333 6.134 -5.699 1.00 1.00 H new ATOM 0 HG2 GLU A 36 -13.448 8.190 -5.166 1.00 1.56 H new ATOM 0 HG3 GLU A 36 -14.290 6.883 -4.358 1.00 1.56 H new ATOM 541 N ASP A 37 -13.025 3.390 -4.816 1.00 0.92 N ATOM 542 CA ASP A 37 -14.017 2.384 -5.163 1.00 1.07 C ATOM 543 C ASP A 37 -14.041 1.257 -4.140 1.00 1.02 C ATOM 544 O ASP A 37 -15.105 0.798 -3.733 1.00 1.20 O ATOM 545 CB ASP A 37 -13.735 1.827 -6.562 1.00 1.17 C ATOM 546 CG ASP A 37 -14.662 0.699 -6.976 1.00 1.39 C ATOM 547 OD1 ASP A 37 -15.871 0.938 -7.168 1.00 1.64 O ATOM 548 OD2 ASP A 37 -14.189 -0.451 -7.132 1.00 1.99 O ATOM 0 H ASP A 37 -12.139 3.284 -5.310 1.00 0.92 H new ATOM 0 HA ASP A 37 -14.998 2.860 -5.160 1.00 1.07 H new ATOM 0 HB2 ASP A 37 -13.818 2.636 -7.287 1.00 1.17 H new ATOM 0 HB3 ASP A 37 -12.706 1.470 -6.599 1.00 1.17 H new ATOM 553 N ILE A 38 -12.868 0.845 -3.682 1.00 0.85 N ATOM 554 CA ILE A 38 -12.767 -0.284 -2.743 1.00 0.88 C ATOM 555 C ILE A 38 -12.979 0.110 -1.279 1.00 0.84 C ATOM 556 O ILE A 38 -12.875 -0.729 -0.385 1.00 0.91 O ATOM 557 CB ILE A 38 -11.444 -1.083 -2.879 1.00 0.85 C ATOM 558 CG1 ILE A 38 -10.226 -0.195 -2.570 1.00 0.66 C ATOM 559 CG2 ILE A 38 -11.340 -1.672 -4.270 1.00 0.97 C ATOM 560 CD1 ILE A 38 -8.893 -0.921 -2.628 1.00 0.68 C ATOM 0 H ILE A 38 -11.974 1.266 -3.937 1.00 0.85 H new ATOM 0 HA ILE A 38 -13.591 -0.934 -3.037 1.00 0.88 H new ATOM 0 HB ILE A 38 -11.453 -1.895 -2.152 1.00 0.85 H new ATOM 0 HG12 ILE A 38 -10.206 0.634 -3.278 1.00 0.66 H new ATOM 0 HG13 ILE A 38 -10.348 0.237 -1.577 1.00 0.66 H new ATOM 0 HG21 ILE A 38 -10.409 -2.232 -4.359 1.00 0.97 H new ATOM 0 HG22 ILE A 38 -12.183 -2.340 -4.446 1.00 0.97 H new ATOM 0 HG23 ILE A 38 -11.353 -0.869 -5.007 1.00 0.97 H new ATOM 0 HD11 ILE A 38 -8.088 -0.223 -2.398 1.00 0.68 H new ATOM 0 HD12 ILE A 38 -8.889 -1.732 -1.900 1.00 0.68 H new ATOM 0 HD13 ILE A 38 -8.744 -1.329 -3.628 1.00 0.68 H new ATOM 572 N GLY A 39 -13.313 1.353 -1.046 1.00 0.81 N ATOM 573 CA GLY A 39 -13.597 1.799 0.302 1.00 0.82 C ATOM 574 C GLY A 39 -12.339 2.040 1.110 1.00 0.71 C ATOM 575 O GLY A 39 -12.191 1.511 2.225 1.00 0.82 O ATOM 0 H GLY A 39 -13.396 2.073 -1.763 1.00 0.81 H new ATOM 0 HA2 GLY A 39 -14.181 2.719 0.262 1.00 0.82 H new ATOM 0 HA3 GLY A 39 -14.212 1.053 0.806 1.00 0.82 H new ATOM 579 N TYR A 40 -11.432 2.791 0.537 1.00 0.56 N ATOM 580 CA TYR A 40 -10.185 3.165 1.164 1.00 0.48 C ATOM 581 C TYR A 40 -9.949 4.647 1.017 1.00 0.43 C ATOM 582 O TYR A 40 -10.417 5.275 0.058 1.00 0.50 O ATOM 583 CB TYR A 40 -9.000 2.401 0.574 1.00 0.51 C ATOM 584 CG TYR A 40 -8.606 1.161 1.332 1.00 0.52 C ATOM 585 CD1 TYR A 40 -9.309 -0.021 1.138 1.00 0.67 C ATOM 586 CD2 TYR A 40 -7.559 1.164 2.240 1.00 0.60 C ATOM 587 CE1 TYR A 40 -8.985 -1.167 1.823 1.00 0.83 C ATOM 588 CE2 TYR A 40 -7.220 0.020 2.935 1.00 0.79 C ATOM 589 CZ TYR A 40 -7.824 -1.103 2.732 1.00 0.88 C ATOM 590 OH TYR A 40 -7.605 -2.282 3.416 1.00 1.13 O ATOM 0 H TYR A 40 -11.542 3.170 -0.404 1.00 0.56 H new ATOM 0 HA TYR A 40 -10.264 2.907 2.220 1.00 0.48 H new ATOM 0 HB2 TYR A 40 -9.241 2.121 -0.452 1.00 0.51 H new ATOM 0 HB3 TYR A 40 -8.141 3.070 0.529 1.00 0.51 H new ATOM 0 HD1 TYR A 40 -10.128 -0.040 0.434 1.00 0.67 H new ATOM 0 HD2 TYR A 40 -7.001 2.073 2.406 1.00 0.60 H new ATOM 0 HE1 TYR A 40 -9.556 -2.076 1.701 1.00 0.83 H new ATOM 0 HE2 TYR A 40 -6.428 0.066 3.668 1.00 0.79 H new ATOM 0 HH TYR A 40 -7.600 -3.031 2.784 1.00 1.13 H new ATOM 600 N ASP A 41 -9.243 5.204 1.951 1.00 0.49 N ATOM 601 CA ASP A 41 -8.922 6.602 1.909 1.00 0.54 C ATOM 602 C ASP A 41 -7.424 6.780 2.072 1.00 0.52 C ATOM 603 O ASP A 41 -6.696 5.812 2.333 1.00 0.88 O ATOM 604 CB ASP A 41 -9.685 7.396 2.987 1.00 0.71 C ATOM 605 CG ASP A 41 -9.139 7.206 4.380 1.00 1.05 C ATOM 606 OD1 ASP A 41 -9.341 6.142 4.982 1.00 1.35 O ATOM 607 OD2 ASP A 41 -8.484 8.131 4.889 1.00 1.48 O ATOM 0 H ASP A 41 -8.873 4.708 2.762 1.00 0.49 H new ATOM 0 HA ASP A 41 -9.232 6.997 0.942 1.00 0.54 H new ATOM 0 HB2 ASP A 41 -9.653 8.456 2.735 1.00 0.71 H new ATOM 0 HB3 ASP A 41 -10.733 7.096 2.973 1.00 0.71 H new ATOM 612 N SER A 42 -6.993 8.005 1.981 1.00 0.39 N ATOM 613 CA SER A 42 -5.601 8.386 1.991 1.00 0.48 C ATOM 614 C SER A 42 -4.960 8.082 3.332 1.00 0.42 C ATOM 615 O SER A 42 -3.905 7.469 3.405 1.00 0.43 O ATOM 616 CB SER A 42 -5.578 9.864 1.746 1.00 0.71 C ATOM 617 OG SER A 42 -6.574 10.445 2.644 1.00 0.98 O ATOM 0 H SER A 42 -7.624 8.802 1.894 1.00 0.39 H new ATOM 0 HA SER A 42 -5.043 7.833 1.235 1.00 0.48 H new ATOM 0 HB2 SER A 42 -4.588 10.276 1.945 1.00 0.71 H new ATOM 0 HB3 SER A 42 -5.814 10.089 0.706 1.00 0.71 H new ATOM 0 HG SER A 42 -6.596 11.417 2.523 1.00 0.98 H new ATOM 622 N LEU A 43 -5.634 8.496 4.381 1.00 0.46 N ATOM 623 CA LEU A 43 -5.152 8.358 5.736 1.00 0.52 C ATOM 624 C LEU A 43 -4.950 6.898 6.106 1.00 0.45 C ATOM 625 O LEU A 43 -3.967 6.553 6.779 1.00 0.53 O ATOM 626 CB LEU A 43 -6.108 9.039 6.707 1.00 0.66 C ATOM 627 CG LEU A 43 -6.333 10.536 6.490 1.00 0.83 C ATOM 628 CD1 LEU A 43 -7.305 11.086 7.518 1.00 1.02 C ATOM 629 CD2 LEU A 43 -5.017 11.289 6.549 1.00 0.97 C ATOM 0 H LEU A 43 -6.547 8.945 4.315 1.00 0.46 H new ATOM 0 HA LEU A 43 -4.181 8.848 5.803 1.00 0.52 H new ATOM 0 HB2 LEU A 43 -7.073 8.535 6.649 1.00 0.66 H new ATOM 0 HB3 LEU A 43 -5.732 8.892 7.719 1.00 0.66 H new ATOM 0 HG LEU A 43 -6.765 10.675 5.499 1.00 0.83 H new ATOM 0 HD11 LEU A 43 -7.451 12.152 7.346 1.00 1.02 H new ATOM 0 HD12 LEU A 43 -8.261 10.569 7.428 1.00 1.02 H new ATOM 0 HD13 LEU A 43 -6.902 10.932 8.519 1.00 1.02 H new ATOM 0 HD21 LEU A 43 -5.199 12.352 6.392 1.00 0.97 H new ATOM 0 HD22 LEU A 43 -4.556 11.140 7.525 1.00 0.97 H new ATOM 0 HD23 LEU A 43 -4.350 10.917 5.772 1.00 0.97 H new ATOM 641 N ALA A 44 -5.861 6.043 5.655 1.00 0.40 N ATOM 642 CA ALA A 44 -5.740 4.610 5.877 1.00 0.39 C ATOM 643 C ALA A 44 -4.495 4.085 5.179 1.00 0.34 C ATOM 644 O ALA A 44 -3.693 3.375 5.773 1.00 0.38 O ATOM 645 CB ALA A 44 -6.972 3.879 5.374 1.00 0.43 C ATOM 0 H ALA A 44 -6.692 6.320 5.133 1.00 0.40 H new ATOM 0 HA ALA A 44 -5.654 4.430 6.949 1.00 0.39 H new ATOM 0 HB1 ALA A 44 -6.858 2.810 5.551 1.00 0.43 H new ATOM 0 HB2 ALA A 44 -7.852 4.243 5.904 1.00 0.43 H new ATOM 0 HB3 ALA A 44 -7.091 4.059 4.306 1.00 0.43 H new ATOM 651 N LEU A 45 -4.315 4.505 3.936 1.00 0.31 N ATOM 652 CA LEU A 45 -3.170 4.097 3.129 1.00 0.30 C ATOM 653 C LEU A 45 -1.858 4.583 3.740 1.00 0.29 C ATOM 654 O LEU A 45 -0.852 3.880 3.712 1.00 0.30 O ATOM 655 CB LEU A 45 -3.310 4.634 1.711 1.00 0.32 C ATOM 656 CG LEU A 45 -4.499 4.105 0.933 1.00 0.33 C ATOM 657 CD1 LEU A 45 -4.603 4.798 -0.409 1.00 0.34 C ATOM 658 CD2 LEU A 45 -4.375 2.607 0.753 1.00 0.36 C ATOM 0 H LEU A 45 -4.956 5.137 3.457 1.00 0.31 H new ATOM 0 HA LEU A 45 -3.150 3.007 3.104 1.00 0.30 H new ATOM 0 HB2 LEU A 45 -3.381 5.721 1.757 1.00 0.32 H new ATOM 0 HB3 LEU A 45 -2.401 4.397 1.159 1.00 0.32 H new ATOM 0 HG LEU A 45 -5.409 4.314 1.495 1.00 0.33 H new ATOM 0 HD11 LEU A 45 -5.462 4.407 -0.955 1.00 0.34 H new ATOM 0 HD12 LEU A 45 -4.728 5.870 -0.256 1.00 0.34 H new ATOM 0 HD13 LEU A 45 -3.695 4.617 -0.983 1.00 0.34 H new ATOM 0 HD21 LEU A 45 -5.233 2.236 0.193 1.00 0.36 H new ATOM 0 HD22 LEU A 45 -3.460 2.381 0.206 1.00 0.36 H new ATOM 0 HD23 LEU A 45 -4.343 2.125 1.730 1.00 0.36 H new ATOM 670 N MET A 46 -1.882 5.786 4.294 1.00 0.30 N ATOM 671 CA MET A 46 -0.708 6.377 4.949 1.00 0.31 C ATOM 672 C MET A 46 -0.355 5.601 6.197 1.00 0.33 C ATOM 673 O MET A 46 0.812 5.497 6.568 1.00 0.37 O ATOM 674 CB MET A 46 -0.955 7.841 5.306 1.00 0.37 C ATOM 675 CG MET A 46 -1.167 8.737 4.113 1.00 0.40 C ATOM 676 SD MET A 46 -1.642 10.404 4.578 1.00 0.54 S ATOM 677 CE MET A 46 -1.933 11.098 2.963 1.00 1.67 C ATOM 0 H MET A 46 -2.708 6.384 4.306 1.00 0.30 H new ATOM 0 HA MET A 46 0.124 6.328 4.247 1.00 0.31 H new ATOM 0 HB2 MET A 46 -1.829 7.903 5.954 1.00 0.37 H new ATOM 0 HB3 MET A 46 -0.106 8.212 5.880 1.00 0.37 H new ATOM 0 HG2 MET A 46 -0.250 8.775 3.524 1.00 0.40 H new ATOM 0 HG3 MET A 46 -1.939 8.308 3.474 1.00 0.40 H new ATOM 0 HE1 MET A 46 -2.645 11.919 3.043 1.00 1.67 H new ATOM 0 HE2 MET A 46 -0.994 11.470 2.553 1.00 1.67 H new ATOM 0 HE3 MET A 46 -2.337 10.330 2.304 1.00 1.67 H new ATOM 687 N GLU A 47 -1.369 5.050 6.832 1.00 0.36 N ATOM 688 CA GLU A 47 -1.191 4.240 8.013 1.00 0.42 C ATOM 689 C GLU A 47 -0.553 2.909 7.610 1.00 0.43 C ATOM 690 O GLU A 47 0.376 2.428 8.270 1.00 0.52 O ATOM 691 CB GLU A 47 -2.540 4.038 8.709 1.00 0.45 C ATOM 692 CG GLU A 47 -2.464 3.319 10.040 1.00 0.62 C ATOM 693 CD GLU A 47 -3.792 3.279 10.751 1.00 1.07 C ATOM 694 OE1 GLU A 47 -4.186 4.300 11.338 1.00 1.29 O ATOM 695 OE2 GLU A 47 -4.462 2.229 10.750 1.00 1.97 O ATOM 0 H GLU A 47 -2.341 5.153 6.541 1.00 0.36 H new ATOM 0 HA GLU A 47 -0.528 4.737 8.721 1.00 0.42 H new ATOM 0 HB2 GLU A 47 -3.003 5.013 8.864 1.00 0.45 H new ATOM 0 HB3 GLU A 47 -3.196 3.475 8.044 1.00 0.45 H new ATOM 0 HG2 GLU A 47 -2.111 2.300 9.879 1.00 0.62 H new ATOM 0 HG3 GLU A 47 -1.730 3.814 10.676 1.00 0.62 H new ATOM 702 N THR A 48 -1.033 2.348 6.501 1.00 0.39 N ATOM 703 CA THR A 48 -0.476 1.137 5.927 1.00 0.44 C ATOM 704 C THR A 48 0.990 1.378 5.591 1.00 0.45 C ATOM 705 O THR A 48 1.856 0.632 6.027 1.00 0.56 O ATOM 706 CB THR A 48 -1.248 0.772 4.644 1.00 0.44 C ATOM 707 OG1 THR A 48 -2.642 0.765 4.937 1.00 0.49 O ATOM 708 CG2 THR A 48 -0.842 -0.609 4.135 1.00 0.53 C ATOM 0 H THR A 48 -1.822 2.727 5.978 1.00 0.39 H new ATOM 0 HA THR A 48 -0.560 0.317 6.640 1.00 0.44 H new ATOM 0 HB THR A 48 -1.016 1.507 3.873 1.00 0.44 H new ATOM 0 HG1 THR A 48 -2.773 0.675 5.904 1.00 0.49 H new ATOM 0 HG21 THR A 48 -1.402 -0.842 3.229 1.00 0.53 H new ATOM 0 HG22 THR A 48 0.225 -0.616 3.914 1.00 0.53 H new ATOM 0 HG23 THR A 48 -1.060 -1.356 4.898 1.00 0.53 H new ATOM 716 N ALA A 49 1.240 2.443 4.835 1.00 0.37 N ATOM 717 CA ALA A 49 2.578 2.849 4.431 1.00 0.38 C ATOM 718 C ALA A 49 3.508 2.960 5.635 1.00 0.43 C ATOM 719 O ALA A 49 4.571 2.345 5.656 1.00 0.45 O ATOM 720 CB ALA A 49 2.507 4.175 3.701 1.00 0.36 C ATOM 0 H ALA A 49 0.506 3.056 4.481 1.00 0.37 H new ATOM 0 HA ALA A 49 2.984 2.088 3.765 1.00 0.38 H new ATOM 0 HB1 ALA A 49 3.509 4.478 3.399 1.00 0.36 H new ATOM 0 HB2 ALA A 49 1.878 4.071 2.817 1.00 0.36 H new ATOM 0 HB3 ALA A 49 2.083 4.931 4.361 1.00 0.36 H new ATOM 726 N ALA A 50 3.066 3.696 6.651 1.00 0.47 N ATOM 727 CA ALA A 50 3.842 3.907 7.870 1.00 0.57 C ATOM 728 C ALA A 50 4.138 2.591 8.581 1.00 0.62 C ATOM 729 O ALA A 50 5.235 2.383 9.119 1.00 0.68 O ATOM 730 CB ALA A 50 3.108 4.856 8.801 1.00 0.65 C ATOM 0 H ALA A 50 2.159 4.163 6.653 1.00 0.47 H new ATOM 0 HA ALA A 50 4.796 4.352 7.586 1.00 0.57 H new ATOM 0 HB1 ALA A 50 3.697 5.005 9.706 1.00 0.65 H new ATOM 0 HB2 ALA A 50 2.960 5.814 8.302 1.00 0.65 H new ATOM 0 HB3 ALA A 50 2.139 4.431 9.064 1.00 0.65 H new ATOM 736 N ARG A 51 3.173 1.700 8.587 1.00 0.65 N ATOM 737 CA ARG A 51 3.348 0.413 9.216 1.00 0.76 C ATOM 738 C ARG A 51 4.269 -0.472 8.376 1.00 0.64 C ATOM 739 O ARG A 51 5.082 -1.210 8.903 1.00 0.62 O ATOM 740 CB ARG A 51 1.998 -0.238 9.504 1.00 0.95 C ATOM 741 CG ARG A 51 2.092 -1.592 10.162 1.00 1.23 C ATOM 742 CD ARG A 51 0.756 -2.025 10.692 1.00 0.90 C ATOM 743 NE ARG A 51 0.779 -3.398 11.182 1.00 1.76 N ATOM 744 CZ ARG A 51 0.332 -3.812 12.356 1.00 2.17 C ATOM 745 NH1 ARG A 51 0.041 -2.943 13.315 1.00 2.08 N ATOM 746 NH2 ARG A 51 0.231 -5.113 12.588 1.00 3.21 N ATOM 0 H ARG A 51 2.257 1.844 8.162 1.00 0.65 H new ATOM 0 HA ARG A 51 3.836 0.551 10.181 1.00 0.76 H new ATOM 0 HB2 ARG A 51 1.417 0.425 10.145 1.00 0.95 H new ATOM 0 HB3 ARG A 51 1.449 -0.339 8.568 1.00 0.95 H new ATOM 0 HG2 ARG A 51 2.457 -2.325 9.443 1.00 1.23 H new ATOM 0 HG3 ARG A 51 2.816 -1.556 10.976 1.00 1.23 H new ATOM 0 HD2 ARG A 51 0.453 -1.358 11.499 1.00 0.90 H new ATOM 0 HD3 ARG A 51 0.007 -1.934 9.905 1.00 0.90 H new ATOM 0 HE ARG A 51 1.176 -4.104 10.562 1.00 1.76 H new ATOM 0 HH11 ARG A 51 0.161 -1.943 13.151 1.00 2.08 H new ATOM 0 HH12 ARG A 51 -0.303 -3.274 14.216 1.00 2.08 H new ATOM 0 HH21 ARG A 51 0.497 -5.782 11.865 1.00 3.21 H new ATOM 0 HH22 ARG A 51 -0.112 -5.445 13.489 1.00 3.21 H new ATOM 760 N LEU A 52 4.167 -0.345 7.075 1.00 0.60 N ATOM 761 CA LEU A 52 5.036 -1.041 6.144 1.00 0.55 C ATOM 762 C LEU A 52 6.484 -0.616 6.293 1.00 0.46 C ATOM 763 O LEU A 52 7.399 -1.440 6.141 1.00 0.45 O ATOM 764 CB LEU A 52 4.533 -0.867 4.718 1.00 0.61 C ATOM 765 CG LEU A 52 3.321 -1.721 4.387 1.00 0.76 C ATOM 766 CD1 LEU A 52 2.676 -1.287 3.093 1.00 0.87 C ATOM 767 CD2 LEU A 52 3.758 -3.158 4.289 1.00 0.93 C ATOM 0 H LEU A 52 3.472 0.250 6.623 1.00 0.60 H new ATOM 0 HA LEU A 52 5.005 -2.104 6.384 1.00 0.55 H new ATOM 0 HB2 LEU A 52 4.282 0.181 4.556 1.00 0.61 H new ATOM 0 HB3 LEU A 52 5.339 -1.112 4.026 1.00 0.61 H new ATOM 0 HG LEU A 52 2.580 -1.603 5.177 1.00 0.76 H new ATOM 0 HD11 LEU A 52 1.812 -1.919 2.887 1.00 0.87 H new ATOM 0 HD12 LEU A 52 2.354 -0.249 3.177 1.00 0.87 H new ATOM 0 HD13 LEU A 52 3.395 -1.379 2.279 1.00 0.87 H new ATOM 0 HD21 LEU A 52 2.898 -3.784 4.052 1.00 0.93 H new ATOM 0 HD22 LEU A 52 4.507 -3.258 3.504 1.00 0.93 H new ATOM 0 HD23 LEU A 52 4.185 -3.474 5.241 1.00 0.93 H new ATOM 779 N GLU A 53 6.694 0.653 6.628 1.00 0.45 N ATOM 780 CA GLU A 53 8.027 1.172 6.913 1.00 0.44 C ATOM 781 C GLU A 53 8.601 0.459 8.127 1.00 0.46 C ATOM 782 O GLU A 53 9.783 0.175 8.199 1.00 0.50 O ATOM 783 CB GLU A 53 7.987 2.662 7.211 1.00 0.52 C ATOM 784 CG GLU A 53 7.435 3.524 6.108 1.00 0.44 C ATOM 785 CD GLU A 53 7.514 4.975 6.466 1.00 0.45 C ATOM 786 OE1 GLU A 53 6.576 5.503 7.115 1.00 0.57 O ATOM 787 OE2 GLU A 53 8.535 5.611 6.130 1.00 0.45 O ATOM 0 H GLU A 53 5.950 1.346 6.709 1.00 0.45 H new ATOM 0 HA GLU A 53 8.647 1.001 6.033 1.00 0.44 H new ATOM 0 HB2 GLU A 53 7.388 2.820 8.108 1.00 0.52 H new ATOM 0 HB3 GLU A 53 8.999 2.997 7.440 1.00 0.52 H new ATOM 0 HG2 GLU A 53 7.991 3.343 5.188 1.00 0.44 H new ATOM 0 HG3 GLU A 53 6.398 3.250 5.913 1.00 0.44 H new ATOM 794 N SER A 54 7.736 0.158 9.052 1.00 0.49 N ATOM 795 CA SER A 54 8.094 -0.504 10.274 1.00 0.56 C ATOM 796 C SER A 54 8.222 -2.022 10.053 1.00 0.55 C ATOM 797 O SER A 54 8.976 -2.691 10.745 1.00 0.67 O ATOM 798 CB SER A 54 7.022 -0.187 11.329 1.00 0.67 C ATOM 799 OG SER A 54 7.271 -0.822 12.574 1.00 1.36 O ATOM 0 H SER A 54 6.741 0.370 8.977 1.00 0.49 H new ATOM 0 HA SER A 54 9.064 -0.146 10.621 1.00 0.56 H new ATOM 0 HB2 SER A 54 6.975 0.892 11.479 1.00 0.67 H new ATOM 0 HB3 SER A 54 6.047 -0.500 10.955 1.00 0.67 H new ATOM 0 HG SER A 54 6.562 -0.587 13.209 1.00 1.36 H new ATOM 805 N ARG A 55 7.512 -2.550 9.075 1.00 0.52 N ATOM 806 CA ARG A 55 7.511 -3.980 8.843 1.00 0.57 C ATOM 807 C ARG A 55 8.658 -4.428 7.947 1.00 0.54 C ATOM 808 O ARG A 55 9.417 -5.318 8.302 1.00 0.65 O ATOM 809 CB ARG A 55 6.175 -4.438 8.254 1.00 0.67 C ATOM 810 CG ARG A 55 6.075 -5.944 8.102 1.00 0.77 C ATOM 811 CD ARG A 55 4.712 -6.394 7.616 1.00 0.96 C ATOM 812 NE ARG A 55 4.666 -7.853 7.534 1.00 1.60 N ATOM 813 CZ ARG A 55 3.616 -8.601 7.206 1.00 2.10 C ATOM 814 NH1 ARG A 55 2.404 -8.067 7.059 1.00 1.89 N ATOM 815 NH2 ARG A 55 3.782 -9.907 7.080 1.00 3.10 N ATOM 0 H ARG A 55 6.931 -2.013 8.431 1.00 0.52 H new ATOM 0 HA ARG A 55 7.654 -4.451 9.816 1.00 0.57 H new ATOM 0 HB2 ARG A 55 5.364 -4.089 8.894 1.00 0.67 H new ATOM 0 HB3 ARG A 55 6.036 -3.971 7.279 1.00 0.67 H new ATOM 0 HG2 ARG A 55 6.837 -6.286 7.401 1.00 0.77 H new ATOM 0 HG3 ARG A 55 6.289 -6.417 9.061 1.00 0.77 H new ATOM 0 HD2 ARG A 55 3.938 -6.035 8.295 1.00 0.96 H new ATOM 0 HD3 ARG A 55 4.504 -5.960 6.638 1.00 0.96 H new ATOM 0 HE ARG A 55 5.530 -8.350 7.751 1.00 1.60 H new ATOM 0 HH11 ARG A 55 2.267 -7.066 7.198 1.00 1.89 H new ATOM 0 HH12 ARG A 55 1.613 -8.659 6.807 1.00 1.89 H new ATOM 0 HH21 ARG A 55 4.701 -10.321 7.234 1.00 3.10 H new ATOM 0 HH22 ARG A 55 2.991 -10.500 6.829 1.00 3.10 H new ATOM 829 N TYR A 56 8.785 -3.823 6.793 1.00 0.50 N ATOM 830 CA TYR A 56 9.809 -4.245 5.850 1.00 0.57 C ATOM 831 C TYR A 56 11.028 -3.352 5.927 1.00 0.59 C ATOM 832 O TYR A 56 12.067 -3.659 5.343 1.00 0.73 O ATOM 833 CB TYR A 56 9.259 -4.308 4.415 1.00 0.65 C ATOM 834 CG TYR A 56 8.190 -5.374 4.194 1.00 0.72 C ATOM 835 CD1 TYR A 56 8.530 -6.663 3.811 1.00 0.89 C ATOM 836 CD2 TYR A 56 6.839 -5.085 4.379 1.00 0.76 C ATOM 837 CE1 TYR A 56 7.561 -7.634 3.618 1.00 1.03 C ATOM 838 CE2 TYR A 56 5.863 -6.054 4.190 1.00 0.91 C ATOM 839 CZ TYR A 56 6.236 -7.324 3.770 1.00 1.03 C ATOM 840 OH TYR A 56 5.272 -8.305 3.623 1.00 1.21 O ATOM 0 H TYR A 56 8.204 -3.046 6.479 1.00 0.50 H new ATOM 0 HA TYR A 56 10.116 -5.252 6.131 1.00 0.57 H new ATOM 0 HB2 TYR A 56 8.843 -3.335 4.156 1.00 0.65 H new ATOM 0 HB3 TYR A 56 10.086 -4.493 3.730 1.00 0.65 H new ATOM 0 HD1 TYR A 56 9.569 -6.914 3.660 1.00 0.89 H new ATOM 0 HD2 TYR A 56 6.546 -4.089 4.675 1.00 0.76 H new ATOM 0 HE1 TYR A 56 7.851 -8.638 3.347 1.00 1.03 H new ATOM 0 HE2 TYR A 56 4.823 -5.822 4.368 1.00 0.91 H new ATOM 0 HH TYR A 56 4.384 -7.915 3.765 1.00 1.21 H new ATOM 850 N GLY A 57 10.905 -2.272 6.675 1.00 0.52 N ATOM 851 CA GLY A 57 11.990 -1.331 6.818 1.00 0.56 C ATOM 852 C GLY A 57 12.203 -0.547 5.556 1.00 0.54 C ATOM 853 O GLY A 57 13.121 -0.824 4.813 1.00 0.68 O ATOM 0 H GLY A 57 10.061 -2.028 7.193 1.00 0.52 H new ATOM 0 HA2 GLY A 57 11.776 -0.649 7.641 1.00 0.56 H new ATOM 0 HA3 GLY A 57 12.905 -1.864 7.076 1.00 0.56 H new ATOM 857 N VAL A 58 11.346 0.416 5.308 1.00 0.47 N ATOM 858 CA VAL A 58 11.415 1.220 4.095 1.00 0.44 C ATOM 859 C VAL A 58 11.223 2.692 4.402 1.00 0.42 C ATOM 860 O VAL A 58 10.975 3.062 5.549 1.00 0.44 O ATOM 861 CB VAL A 58 10.417 0.769 2.977 1.00 0.46 C ATOM 862 CG1 VAL A 58 10.785 -0.592 2.426 1.00 0.55 C ATOM 863 CG2 VAL A 58 8.985 0.750 3.494 1.00 0.43 C ATOM 0 H VAL A 58 10.582 0.669 5.934 1.00 0.47 H new ATOM 0 HA VAL A 58 12.417 1.058 3.699 1.00 0.44 H new ATOM 0 HB VAL A 58 10.487 1.498 2.170 1.00 0.46 H new ATOM 0 HG11 VAL A 58 10.072 -0.876 1.652 1.00 0.55 H new ATOM 0 HG12 VAL A 58 11.787 -0.553 2.000 1.00 0.55 H new ATOM 0 HG13 VAL A 58 10.761 -1.328 3.229 1.00 0.55 H new ATOM 0 HG21 VAL A 58 8.314 0.433 2.696 1.00 0.43 H new ATOM 0 HG22 VAL A 58 8.909 0.054 4.330 1.00 0.43 H new ATOM 0 HG23 VAL A 58 8.705 1.749 3.828 1.00 0.43 H new ATOM 873 N SER A 59 11.343 3.525 3.395 1.00 0.43 N ATOM 874 CA SER A 59 11.157 4.949 3.549 1.00 0.48 C ATOM 875 C SER A 59 9.990 5.385 2.660 1.00 0.43 C ATOM 876 O SER A 59 10.125 5.439 1.419 1.00 0.49 O ATOM 877 CB SER A 59 12.450 5.674 3.143 1.00 0.65 C ATOM 878 OG SER A 59 13.583 5.088 3.803 1.00 1.28 O ATOM 0 H SER A 59 11.573 3.234 2.445 1.00 0.43 H new ATOM 0 HA SER A 59 10.931 5.199 4.586 1.00 0.48 H new ATOM 0 HB2 SER A 59 12.582 5.618 2.062 1.00 0.65 H new ATOM 0 HB3 SER A 59 12.378 6.731 3.401 1.00 0.65 H new ATOM 0 HG SER A 59 14.399 5.559 3.533 1.00 1.28 H new ATOM 884 N ILE A 60 8.843 5.630 3.268 1.00 0.39 N ATOM 885 CA ILE A 60 7.656 5.997 2.518 1.00 0.38 C ATOM 886 C ILE A 60 7.085 7.309 3.052 1.00 0.41 C ATOM 887 O ILE A 60 6.554 7.351 4.161 1.00 0.45 O ATOM 888 CB ILE A 60 6.541 4.905 2.609 1.00 0.37 C ATOM 889 CG1 ILE A 60 7.047 3.521 2.147 1.00 0.45 C ATOM 890 CG2 ILE A 60 5.316 5.319 1.799 1.00 0.38 C ATOM 891 CD1 ILE A 60 7.496 3.451 0.698 1.00 0.82 C ATOM 0 H ILE A 60 8.709 5.581 4.278 1.00 0.39 H new ATOM 0 HA ILE A 60 7.959 6.101 1.476 1.00 0.38 H new ATOM 0 HB ILE A 60 6.260 4.818 3.658 1.00 0.37 H new ATOM 0 HG12 ILE A 60 7.880 3.225 2.784 1.00 0.45 H new ATOM 0 HG13 ILE A 60 6.252 2.791 2.301 1.00 0.45 H new ATOM 0 HG21 ILE A 60 4.551 4.546 1.875 1.00 0.38 H new ATOM 0 HG22 ILE A 60 4.923 6.258 2.188 1.00 0.38 H new ATOM 0 HG23 ILE A 60 5.598 5.449 0.754 1.00 0.38 H new ATOM 0 HD11 ILE A 60 7.833 2.440 0.470 1.00 0.82 H new ATOM 0 HD12 ILE A 60 6.662 3.711 0.046 1.00 0.82 H new ATOM 0 HD13 ILE A 60 8.315 4.152 0.537 1.00 0.82 H new ATOM 903 N PRO A 61 7.220 8.402 2.308 1.00 0.48 N ATOM 904 CA PRO A 61 6.640 9.683 2.697 1.00 0.55 C ATOM 905 C PRO A 61 5.107 9.604 2.690 1.00 0.49 C ATOM 906 O PRO A 61 4.500 9.090 1.731 1.00 0.43 O ATOM 907 CB PRO A 61 7.143 10.654 1.621 1.00 0.66 C ATOM 908 CG PRO A 61 8.282 9.952 0.961 1.00 0.70 C ATOM 909 CD PRO A 61 7.960 8.492 1.043 1.00 0.58 C ATOM 0 HA PRO A 61 6.923 9.990 3.704 1.00 0.55 H new ATOM 0 HB2 PRO A 61 6.356 10.889 0.904 1.00 0.66 H new ATOM 0 HB3 PRO A 61 7.464 11.598 2.062 1.00 0.66 H new ATOM 0 HG2 PRO A 61 8.391 10.271 -0.075 1.00 0.70 H new ATOM 0 HG3 PRO A 61 9.223 10.174 1.464 1.00 0.70 H new ATOM 0 HD2 PRO A 61 7.359 8.161 0.196 1.00 0.58 H new ATOM 0 HD3 PRO A 61 8.860 7.878 1.055 1.00 0.58 H new ATOM 917 N ASP A 62 4.502 10.097 3.757 1.00 0.57 N ATOM 918 CA ASP A 62 3.039 10.050 3.966 1.00 0.56 C ATOM 919 C ASP A 62 2.239 10.610 2.792 1.00 0.48 C ATOM 920 O ASP A 62 1.235 10.023 2.389 1.00 0.46 O ATOM 921 CB ASP A 62 2.620 10.771 5.272 1.00 0.71 C ATOM 922 CG ASP A 62 2.959 12.256 5.304 1.00 1.23 C ATOM 923 OD1 ASP A 62 2.159 13.084 4.816 1.00 1.98 O ATOM 924 OD2 ASP A 62 4.024 12.621 5.837 1.00 1.52 O ATOM 0 H ASP A 62 5.006 10.549 4.520 1.00 0.57 H new ATOM 0 HA ASP A 62 2.799 8.990 4.049 1.00 0.56 H new ATOM 0 HB2 ASP A 62 1.545 10.652 5.410 1.00 0.71 H new ATOM 0 HB3 ASP A 62 3.106 10.281 6.116 1.00 0.71 H new ATOM 929 N ASP A 63 2.729 11.687 2.194 1.00 0.52 N ATOM 930 CA ASP A 63 2.002 12.393 1.133 1.00 0.56 C ATOM 931 C ASP A 63 1.857 11.526 -0.109 1.00 0.50 C ATOM 932 O ASP A 63 0.917 11.690 -0.885 1.00 0.60 O ATOM 933 CB ASP A 63 2.699 13.713 0.766 1.00 0.71 C ATOM 934 CG ASP A 63 3.931 13.529 -0.095 1.00 1.56 C ATOM 935 OD1 ASP A 63 4.952 13.013 0.392 1.00 2.20 O ATOM 936 OD2 ASP A 63 3.889 13.917 -1.294 1.00 2.31 O ATOM 0 H ASP A 63 3.634 12.098 2.424 1.00 0.52 H new ATOM 0 HA ASP A 63 1.008 12.617 1.520 1.00 0.56 H new ATOM 0 HB2 ASP A 63 1.991 14.354 0.241 1.00 0.71 H new ATOM 0 HB3 ASP A 63 2.980 14.233 1.682 1.00 0.71 H new ATOM 941 N VAL A 64 2.760 10.581 -0.267 1.00 0.46 N ATOM 942 CA VAL A 64 2.767 9.707 -1.419 1.00 0.48 C ATOM 943 C VAL A 64 1.630 8.696 -1.315 1.00 0.42 C ATOM 944 O VAL A 64 0.996 8.350 -2.309 1.00 0.46 O ATOM 945 CB VAL A 64 4.098 8.942 -1.530 1.00 0.54 C ATOM 946 CG1 VAL A 64 4.142 8.119 -2.811 1.00 0.64 C ATOM 947 CG2 VAL A 64 5.284 9.888 -1.473 1.00 0.63 C ATOM 0 H VAL A 64 3.509 10.398 0.400 1.00 0.46 H new ATOM 0 HA VAL A 64 2.639 10.328 -2.305 1.00 0.48 H new ATOM 0 HB VAL A 64 4.162 8.266 -0.677 1.00 0.54 H new ATOM 0 HG11 VAL A 64 5.091 7.587 -2.869 1.00 0.64 H new ATOM 0 HG12 VAL A 64 3.322 7.400 -2.810 1.00 0.64 H new ATOM 0 HG13 VAL A 64 4.044 8.780 -3.672 1.00 0.64 H new ATOM 0 HG21 VAL A 64 6.209 9.317 -1.554 1.00 0.63 H new ATOM 0 HG22 VAL A 64 5.223 10.598 -2.297 1.00 0.63 H new ATOM 0 HG23 VAL A 64 5.273 10.429 -0.527 1.00 0.63 H new ATOM 957 N ALA A 65 1.331 8.272 -0.101 1.00 0.45 N ATOM 958 CA ALA A 65 0.290 7.278 0.117 1.00 0.46 C ATOM 959 C ALA A 65 -1.093 7.886 -0.082 1.00 0.44 C ATOM 960 O ALA A 65 -2.078 7.185 -0.218 1.00 0.51 O ATOM 961 CB ALA A 65 0.426 6.644 1.484 1.00 0.56 C ATOM 0 H ALA A 65 1.791 8.598 0.749 1.00 0.45 H new ATOM 0 HA ALA A 65 0.412 6.489 -0.625 1.00 0.46 H new ATOM 0 HB1 ALA A 65 -0.363 5.905 1.623 1.00 0.56 H new ATOM 0 HB2 ALA A 65 1.398 6.156 1.564 1.00 0.56 H new ATOM 0 HB3 ALA A 65 0.342 7.413 2.252 1.00 0.56 H new ATOM 967 N GLY A 66 -1.145 9.201 -0.119 1.00 0.48 N ATOM 968 CA GLY A 66 -2.381 9.882 -0.404 1.00 0.57 C ATOM 969 C GLY A 66 -2.401 10.355 -1.838 1.00 0.58 C ATOM 970 O GLY A 66 -3.243 11.146 -2.231 1.00 0.91 O ATOM 0 H GLY A 66 -0.346 9.814 0.045 1.00 0.48 H new ATOM 0 HA2 GLY A 66 -3.223 9.213 -0.223 1.00 0.57 H new ATOM 0 HA3 GLY A 66 -2.499 10.732 0.268 1.00 0.57 H new ATOM 974 N ARG A 67 -1.446 9.872 -2.610 1.00 0.43 N ATOM 975 CA ARG A 67 -1.305 10.238 -4.009 1.00 0.48 C ATOM 976 C ARG A 67 -1.561 9.003 -4.877 1.00 0.45 C ATOM 977 O ARG A 67 -1.600 9.085 -6.103 1.00 0.63 O ATOM 978 CB ARG A 67 0.133 10.715 -4.252 1.00 0.59 C ATOM 979 CG ARG A 67 0.383 11.409 -5.585 1.00 1.35 C ATOM 980 CD ARG A 67 1.878 11.544 -5.860 1.00 1.46 C ATOM 981 NE ARG A 67 2.622 12.155 -4.743 1.00 2.35 N ATOM 982 CZ ARG A 67 3.953 12.027 -4.558 1.00 2.83 C ATOM 983 NH1 ARG A 67 4.696 11.394 -5.462 1.00 2.42 N ATOM 984 NH2 ARG A 67 4.543 12.538 -3.479 1.00 3.92 N ATOM 0 H ARG A 67 -0.741 9.211 -2.283 1.00 0.43 H new ATOM 0 HA ARG A 67 -2.015 11.026 -4.260 1.00 0.48 H new ATOM 0 HB2 ARG A 67 0.410 11.399 -3.450 1.00 0.59 H new ATOM 0 HB3 ARG A 67 0.798 9.855 -4.181 1.00 0.59 H new ATOM 0 HG2 ARG A 67 -0.088 10.842 -6.388 1.00 1.35 H new ATOM 0 HG3 ARG A 67 -0.079 12.396 -5.577 1.00 1.35 H new ATOM 0 HD2 ARG A 67 2.293 10.558 -6.068 1.00 1.46 H new ATOM 0 HD3 ARG A 67 2.023 12.146 -6.757 1.00 1.46 H new ATOM 0 HE ARG A 67 2.097 12.710 -4.067 1.00 2.35 H new ATOM 0 HH11 ARG A 67 4.260 11.004 -6.298 1.00 2.42 H new ATOM 0 HH12 ARG A 67 5.702 11.299 -5.319 1.00 2.42 H new ATOM 0 HH21 ARG A 67 3.988 13.033 -2.781 1.00 3.92 H new ATOM 0 HH22 ARG A 67 5.550 12.434 -3.351 1.00 3.92 H new ATOM 998 N VAL A 68 -1.729 7.864 -4.241 1.00 0.39 N ATOM 999 CA VAL A 68 -1.867 6.617 -4.963 1.00 0.38 C ATOM 1000 C VAL A 68 -3.333 6.344 -5.334 1.00 0.43 C ATOM 1001 O VAL A 68 -4.194 6.189 -4.468 1.00 0.48 O ATOM 1002 CB VAL A 68 -1.229 5.407 -4.173 1.00 0.34 C ATOM 1003 CG1 VAL A 68 0.257 5.640 -3.961 1.00 0.37 C ATOM 1004 CG2 VAL A 68 -1.893 5.165 -2.823 1.00 0.36 C ATOM 0 H VAL A 68 -1.773 7.775 -3.226 1.00 0.39 H new ATOM 0 HA VAL A 68 -1.308 6.718 -5.893 1.00 0.38 H new ATOM 0 HB VAL A 68 -1.391 4.520 -4.786 1.00 0.34 H new ATOM 0 HG11 VAL A 68 0.683 4.798 -3.415 1.00 0.37 H new ATOM 0 HG12 VAL A 68 0.752 5.734 -4.928 1.00 0.37 H new ATOM 0 HG13 VAL A 68 0.404 6.555 -3.388 1.00 0.37 H new ATOM 0 HG21 VAL A 68 -1.412 4.322 -2.327 1.00 0.36 H new ATOM 0 HG22 VAL A 68 -1.793 6.056 -2.203 1.00 0.36 H new ATOM 0 HG23 VAL A 68 -2.950 4.944 -2.972 1.00 0.36 H new ATOM 1014 N ASP A 69 -3.629 6.403 -6.625 1.00 0.51 N ATOM 1015 CA ASP A 69 -4.986 6.095 -7.106 1.00 0.65 C ATOM 1016 C ASP A 69 -5.186 4.617 -7.135 1.00 0.52 C ATOM 1017 O ASP A 69 -6.269 4.107 -6.820 1.00 0.58 O ATOM 1018 CB ASP A 69 -5.247 6.647 -8.513 1.00 0.86 C ATOM 1019 CG ASP A 69 -6.650 6.325 -9.028 1.00 1.39 C ATOM 1020 OD1 ASP A 69 -7.645 6.658 -8.344 1.00 1.44 O ATOM 1021 OD2 ASP A 69 -6.776 5.748 -10.131 1.00 2.20 O ATOM 0 H ASP A 69 -2.964 6.657 -7.356 1.00 0.51 H new ATOM 0 HA ASP A 69 -5.683 6.571 -6.417 1.00 0.65 H new ATOM 0 HB2 ASP A 69 -5.108 7.728 -8.505 1.00 0.86 H new ATOM 0 HB3 ASP A 69 -4.509 6.235 -9.202 1.00 0.86 H new ATOM 1026 N THR A 70 -4.138 3.906 -7.498 1.00 0.42 N ATOM 1027 CA THR A 70 -4.231 2.493 -7.602 1.00 0.34 C ATOM 1028 C THR A 70 -3.074 1.826 -6.892 1.00 0.30 C ATOM 1029 O THR A 70 -1.988 2.416 -6.758 1.00 0.33 O ATOM 1030 CB THR A 70 -4.317 2.039 -9.074 1.00 0.40 C ATOM 1031 OG1 THR A 70 -3.231 2.553 -9.830 1.00 0.51 O ATOM 1032 CG2 THR A 70 -5.595 2.501 -9.693 1.00 0.48 C ATOM 0 H THR A 70 -3.222 4.296 -7.722 1.00 0.42 H new ATOM 0 HA THR A 70 -5.154 2.183 -7.112 1.00 0.34 H new ATOM 0 HB THR A 70 -4.277 0.950 -9.082 1.00 0.40 H new ATOM 0 HG1 THR A 70 -2.591 2.988 -9.229 1.00 0.51 H new ATOM 0 HG21 THR A 70 -5.637 2.171 -10.731 1.00 0.48 H new ATOM 0 HG22 THR A 70 -6.438 2.081 -9.144 1.00 0.48 H new ATOM 0 HG23 THR A 70 -5.645 3.589 -9.656 1.00 0.48 H new ATOM 1040 N PRO A 71 -3.278 0.592 -6.404 1.00 0.31 N ATOM 1041 CA PRO A 71 -2.263 -0.165 -5.681 1.00 0.33 C ATOM 1042 C PRO A 71 -1.016 -0.430 -6.502 1.00 0.32 C ATOM 1043 O PRO A 71 0.009 -0.773 -5.947 1.00 0.34 O ATOM 1044 CB PRO A 71 -2.964 -1.473 -5.331 1.00 0.38 C ATOM 1045 CG PRO A 71 -4.398 -1.119 -5.337 1.00 0.40 C ATOM 1046 CD PRO A 71 -4.548 -0.153 -6.464 1.00 0.35 C ATOM 0 HA PRO A 71 -1.904 0.387 -4.812 1.00 0.33 H new ATOM 0 HB2 PRO A 71 -2.742 -2.253 -6.059 1.00 0.38 H new ATOM 0 HB3 PRO A 71 -2.649 -1.847 -4.357 1.00 0.38 H new ATOM 0 HG2 PRO A 71 -5.022 -2.000 -5.486 1.00 0.40 H new ATOM 0 HG3 PRO A 71 -4.699 -0.671 -4.390 1.00 0.40 H new ATOM 0 HD2 PRO A 71 -4.678 -0.660 -7.420 1.00 0.35 H new ATOM 0 HD3 PRO A 71 -5.410 0.500 -6.329 1.00 0.35 H new ATOM 1054 N ARG A 72 -1.096 -0.252 -7.826 1.00 0.34 N ATOM 1055 CA ARG A 72 0.078 -0.418 -8.664 1.00 0.39 C ATOM 1056 C ARG A 72 1.122 0.648 -8.303 1.00 0.32 C ATOM 1057 O ARG A 72 2.323 0.374 -8.312 1.00 0.31 O ATOM 1058 CB ARG A 72 -0.260 -0.385 -10.168 1.00 0.52 C ATOM 1059 CG ARG A 72 -0.840 0.916 -10.678 1.00 0.93 C ATOM 1060 CD ARG A 72 -1.113 0.865 -12.173 1.00 1.15 C ATOM 1061 NE ARG A 72 -2.143 -0.122 -12.538 1.00 1.31 N ATOM 1062 CZ ARG A 72 -1.917 -1.238 -13.253 1.00 1.78 C ATOM 1063 NH1 ARG A 72 -0.671 -1.611 -13.529 1.00 2.53 N ATOM 1064 NH2 ARG A 72 -2.931 -1.968 -13.688 1.00 1.99 N ATOM 0 H ARG A 72 -1.949 0.002 -8.325 1.00 0.34 H new ATOM 0 HA ARG A 72 0.492 -1.407 -8.470 1.00 0.39 H new ATOM 0 HB2 ARG A 72 0.647 -0.603 -10.731 1.00 0.52 H new ATOM 0 HB3 ARG A 72 -0.968 -1.186 -10.381 1.00 0.52 H new ATOM 0 HG2 ARG A 72 -1.766 1.134 -10.147 1.00 0.93 H new ATOM 0 HG3 ARG A 72 -0.149 1.731 -10.462 1.00 0.93 H new ATOM 0 HD2 ARG A 72 -1.427 1.852 -12.513 1.00 1.15 H new ATOM 0 HD3 ARG A 72 -0.188 0.627 -12.698 1.00 1.15 H new ATOM 0 HE ARG A 72 -3.098 0.054 -12.226 1.00 1.31 H new ATOM 0 HH11 ARG A 72 0.114 -1.050 -13.198 1.00 2.53 H new ATOM 0 HH12 ARG A 72 -0.500 -2.458 -14.071 1.00 2.53 H new ATOM 0 HH21 ARG A 72 -3.889 -1.685 -13.481 1.00 1.99 H new ATOM 0 HH22 ARG A 72 -2.755 -2.814 -14.230 1.00 1.99 H new ATOM 1078 N GLU A 73 0.636 1.853 -7.930 1.00 0.31 N ATOM 1079 CA GLU A 73 1.502 2.936 -7.478 1.00 0.32 C ATOM 1080 C GLU A 73 2.120 2.579 -6.141 1.00 0.26 C ATOM 1081 O GLU A 73 3.328 2.671 -5.954 1.00 0.30 O ATOM 1082 CB GLU A 73 0.745 4.276 -7.306 1.00 0.45 C ATOM 1083 CG GLU A 73 0.492 5.106 -8.547 1.00 0.53 C ATOM 1084 CD GLU A 73 -0.535 4.542 -9.452 1.00 1.09 C ATOM 1085 OE1 GLU A 73 -1.716 4.500 -9.060 1.00 1.51 O ATOM 1086 OE2 GLU A 73 -0.196 4.161 -10.590 1.00 1.86 O ATOM 0 H GLU A 73 -0.356 2.089 -7.937 1.00 0.31 H new ATOM 0 HA GLU A 73 2.263 3.063 -8.248 1.00 0.32 H new ATOM 0 HB2 GLU A 73 -0.219 4.060 -6.845 1.00 0.45 H new ATOM 0 HB3 GLU A 73 1.305 4.890 -6.601 1.00 0.45 H new ATOM 0 HG2 GLU A 73 0.185 6.107 -8.245 1.00 0.53 H new ATOM 0 HG3 GLU A 73 1.427 5.212 -9.097 1.00 0.53 H new ATOM 1093 N LEU A 74 1.270 2.144 -5.227 1.00 0.25 N ATOM 1094 CA LEU A 74 1.669 1.830 -3.860 1.00 0.26 C ATOM 1095 C LEU A 74 2.682 0.662 -3.867 1.00 0.24 C ATOM 1096 O LEU A 74 3.686 0.688 -3.147 1.00 0.27 O ATOM 1097 CB LEU A 74 0.386 1.519 -3.033 1.00 0.29 C ATOM 1098 CG LEU A 74 0.457 1.578 -1.483 1.00 0.33 C ATOM 1099 CD1 LEU A 74 1.278 0.450 -0.890 1.00 1.30 C ATOM 1100 CD2 LEU A 74 0.992 2.928 -1.020 1.00 1.14 C ATOM 0 H LEU A 74 0.277 1.997 -5.410 1.00 0.25 H new ATOM 0 HA LEU A 74 2.174 2.675 -3.391 1.00 0.26 H new ATOM 0 HB2 LEU A 74 -0.389 2.215 -3.354 1.00 0.29 H new ATOM 0 HB3 LEU A 74 0.051 0.519 -3.309 1.00 0.29 H new ATOM 0 HG LEU A 74 -0.562 1.453 -1.118 1.00 0.33 H new ATOM 0 HD11 LEU A 74 1.292 0.542 0.196 1.00 1.30 H new ATOM 0 HD12 LEU A 74 0.835 -0.507 -1.167 1.00 1.30 H new ATOM 0 HD13 LEU A 74 2.297 0.502 -1.272 1.00 1.30 H new ATOM 0 HD21 LEU A 74 1.034 2.949 0.069 1.00 1.14 H new ATOM 0 HD22 LEU A 74 1.992 3.081 -1.425 1.00 1.14 H new ATOM 0 HD23 LEU A 74 0.333 3.721 -1.373 1.00 1.14 H new ATOM 1112 N LEU A 75 2.423 -0.323 -4.721 1.00 0.22 N ATOM 1113 CA LEU A 75 3.303 -1.469 -4.903 1.00 0.24 C ATOM 1114 C LEU A 75 4.665 -0.994 -5.405 1.00 0.23 C ATOM 1115 O LEU A 75 5.688 -1.236 -4.769 1.00 0.25 O ATOM 1116 CB LEU A 75 2.676 -2.442 -5.920 1.00 0.28 C ATOM 1117 CG LEU A 75 3.428 -3.746 -6.208 1.00 0.36 C ATOM 1118 CD1 LEU A 75 3.507 -4.620 -4.968 1.00 0.42 C ATOM 1119 CD2 LEU A 75 2.760 -4.496 -7.347 1.00 0.47 C ATOM 0 H LEU A 75 1.590 -0.347 -5.310 1.00 0.22 H new ATOM 0 HA LEU A 75 3.435 -1.983 -3.951 1.00 0.24 H new ATOM 0 HB2 LEU A 75 1.678 -2.700 -5.567 1.00 0.28 H new ATOM 0 HB3 LEU A 75 2.553 -1.910 -6.863 1.00 0.28 H new ATOM 0 HG LEU A 75 4.446 -3.493 -6.503 1.00 0.36 H new ATOM 0 HD11 LEU A 75 4.046 -5.538 -5.203 1.00 0.42 H new ATOM 0 HD12 LEU A 75 4.032 -4.084 -4.178 1.00 0.42 H new ATOM 0 HD13 LEU A 75 2.500 -4.867 -4.632 1.00 0.42 H new ATOM 0 HD21 LEU A 75 3.303 -5.420 -7.542 1.00 0.47 H new ATOM 0 HD22 LEU A 75 1.731 -4.731 -7.074 1.00 0.47 H new ATOM 0 HD23 LEU A 75 2.765 -3.876 -8.243 1.00 0.47 H new ATOM 1131 N ASP A 76 4.645 -0.249 -6.518 1.00 0.24 N ATOM 1132 CA ASP A 76 5.863 0.282 -7.166 1.00 0.30 C ATOM 1133 C ASP A 76 6.700 1.110 -6.207 1.00 0.28 C ATOM 1134 O ASP A 76 7.937 0.974 -6.161 1.00 0.31 O ATOM 1135 CB ASP A 76 5.490 1.121 -8.391 1.00 0.40 C ATOM 1136 CG ASP A 76 6.654 1.901 -8.957 1.00 0.57 C ATOM 1137 OD1 ASP A 76 7.530 1.306 -9.621 1.00 0.76 O ATOM 1138 OD2 ASP A 76 6.696 3.137 -8.763 1.00 0.64 O ATOM 0 H ASP A 76 3.783 0.006 -7.000 1.00 0.24 H new ATOM 0 HA ASP A 76 6.464 -0.572 -7.480 1.00 0.30 H new ATOM 0 HB2 ASP A 76 5.091 0.465 -9.164 1.00 0.40 H new ATOM 0 HB3 ASP A 76 4.694 1.815 -8.119 1.00 0.40 H new ATOM 1143 N LEU A 77 6.020 1.945 -5.443 1.00 0.27 N ATOM 1144 CA LEU A 77 6.627 2.791 -4.432 1.00 0.29 C ATOM 1145 C LEU A 77 7.472 1.968 -3.465 1.00 0.28 C ATOM 1146 O LEU A 77 8.671 2.230 -3.275 1.00 0.33 O ATOM 1147 CB LEU A 77 5.516 3.506 -3.661 1.00 0.32 C ATOM 1148 CG LEU A 77 5.937 4.359 -2.470 1.00 0.43 C ATOM 1149 CD1 LEU A 77 6.784 5.548 -2.904 1.00 0.96 C ATOM 1150 CD2 LEU A 77 4.710 4.801 -1.692 1.00 0.63 C ATOM 0 H LEU A 77 5.008 2.056 -5.510 1.00 0.27 H new ATOM 0 HA LEU A 77 7.280 3.515 -4.920 1.00 0.29 H new ATOM 0 HB2 LEU A 77 4.975 4.144 -4.360 1.00 0.32 H new ATOM 0 HB3 LEU A 77 4.812 2.753 -3.306 1.00 0.32 H new ATOM 0 HG LEU A 77 6.562 3.753 -1.814 1.00 0.43 H new ATOM 0 HD11 LEU A 77 7.065 6.133 -2.028 1.00 0.96 H new ATOM 0 HD12 LEU A 77 7.683 5.190 -3.406 1.00 0.96 H new ATOM 0 HD13 LEU A 77 6.210 6.173 -3.589 1.00 0.96 H new ATOM 0 HD21 LEU A 77 5.018 5.410 -0.842 1.00 0.63 H new ATOM 0 HD22 LEU A 77 4.059 5.386 -2.341 1.00 0.63 H new ATOM 0 HD23 LEU A 77 4.171 3.924 -1.333 1.00 0.63 H new ATOM 1162 N ILE A 78 6.867 0.952 -2.892 1.00 0.25 N ATOM 1163 CA ILE A 78 7.544 0.146 -1.914 1.00 0.28 C ATOM 1164 C ILE A 78 8.548 -0.790 -2.569 1.00 0.30 C ATOM 1165 O ILE A 78 9.578 -1.077 -1.998 1.00 0.34 O ATOM 1166 CB ILE A 78 6.554 -0.620 -1.009 1.00 0.34 C ATOM 1167 CG1 ILE A 78 5.599 0.388 -0.374 1.00 0.40 C ATOM 1168 CG2 ILE A 78 7.300 -1.404 0.080 1.00 0.40 C ATOM 1169 CD1 ILE A 78 4.578 -0.225 0.523 1.00 0.51 C ATOM 0 H ILE A 78 5.907 0.668 -3.089 1.00 0.25 H new ATOM 0 HA ILE A 78 8.101 0.824 -1.267 1.00 0.28 H new ATOM 0 HB ILE A 78 5.996 -1.338 -1.609 1.00 0.34 H new ATOM 0 HG12 ILE A 78 6.179 1.114 0.196 1.00 0.40 H new ATOM 0 HG13 ILE A 78 5.089 0.938 -1.165 1.00 0.40 H new ATOM 0 HG21 ILE A 78 6.581 -1.935 0.704 1.00 0.40 H new ATOM 0 HG22 ILE A 78 7.975 -2.122 -0.386 1.00 0.40 H new ATOM 0 HG23 ILE A 78 7.875 -0.713 0.697 1.00 0.40 H new ATOM 0 HD11 ILE A 78 3.939 0.556 0.934 1.00 0.51 H new ATOM 0 HD12 ILE A 78 3.970 -0.929 -0.045 1.00 0.51 H new ATOM 0 HD13 ILE A 78 5.077 -0.751 1.337 1.00 0.51 H new ATOM 1181 N ASN A 79 8.265 -1.229 -3.784 1.00 0.34 N ATOM 1182 CA ASN A 79 9.214 -2.070 -4.531 1.00 0.43 C ATOM 1183 C ASN A 79 10.519 -1.329 -4.753 1.00 0.46 C ATOM 1184 O ASN A 79 11.604 -1.916 -4.665 1.00 0.50 O ATOM 1185 CB ASN A 79 8.648 -2.546 -5.878 1.00 0.55 C ATOM 1186 CG ASN A 79 7.546 -3.590 -5.758 1.00 0.62 C ATOM 1187 OD1 ASN A 79 6.642 -3.631 -6.573 1.00 1.33 O ATOM 1188 ND2 ASN A 79 7.629 -4.457 -4.767 1.00 0.84 N ATOM 0 H ASN A 79 7.397 -1.025 -4.279 1.00 0.34 H new ATOM 0 HA ASN A 79 9.395 -2.956 -3.922 1.00 0.43 H new ATOM 0 HB2 ASN A 79 8.259 -1.684 -6.421 1.00 0.55 H new ATOM 0 HB3 ASN A 79 9.461 -2.959 -6.475 1.00 0.55 H new ATOM 0 HD21 ASN A 79 6.924 -5.187 -4.668 1.00 0.84 H new ATOM 0 HD22 ASN A 79 8.398 -4.397 -4.100 1.00 0.84 H new ATOM 1195 N GLY A 80 10.413 -0.037 -5.019 1.00 0.47 N ATOM 1196 CA GLY A 80 11.591 0.784 -5.167 1.00 0.56 C ATOM 1197 C GLY A 80 12.295 0.945 -3.844 1.00 0.55 C ATOM 1198 O GLY A 80 13.505 0.737 -3.742 1.00 0.63 O ATOM 0 H GLY A 80 9.528 0.457 -5.135 1.00 0.47 H new ATOM 0 HA2 GLY A 80 12.267 0.332 -5.892 1.00 0.56 H new ATOM 0 HA3 GLY A 80 11.312 1.762 -5.558 1.00 0.56 H new ATOM 1202 N ALA A 81 11.521 1.260 -2.816 1.00 0.49 N ATOM 1203 CA ALA A 81 12.044 1.441 -1.466 1.00 0.53 C ATOM 1204 C ALA A 81 12.748 0.175 -0.959 1.00 0.50 C ATOM 1205 O ALA A 81 13.804 0.253 -0.360 1.00 0.61 O ATOM 1206 CB ALA A 81 10.931 1.856 -0.518 1.00 0.53 C ATOM 0 H ALA A 81 10.513 1.398 -2.892 1.00 0.49 H new ATOM 0 HA ALA A 81 12.788 2.237 -1.500 1.00 0.53 H new ATOM 0 HB1 ALA A 81 11.337 1.987 0.485 1.00 0.53 H new ATOM 0 HB2 ALA A 81 10.495 2.795 -0.858 1.00 0.53 H new ATOM 0 HB3 ALA A 81 10.162 1.084 -0.500 1.00 0.53 H new ATOM 1212 N LEU A 82 12.164 -0.984 -1.244 1.00 0.42 N ATOM 1213 CA LEU A 82 12.723 -2.282 -0.846 1.00 0.44 C ATOM 1214 C LEU A 82 14.056 -2.567 -1.512 1.00 0.56 C ATOM 1215 O LEU A 82 14.883 -3.273 -0.960 1.00 0.74 O ATOM 1216 CB LEU A 82 11.748 -3.418 -1.155 1.00 0.40 C ATOM 1217 CG LEU A 82 10.506 -3.503 -0.276 1.00 0.38 C ATOM 1218 CD1 LEU A 82 9.537 -4.507 -0.848 1.00 0.45 C ATOM 1219 CD2 LEU A 82 10.893 -3.910 1.131 1.00 0.46 C ATOM 0 H LEU A 82 11.287 -1.056 -1.759 1.00 0.42 H new ATOM 0 HA LEU A 82 12.888 -2.227 0.230 1.00 0.44 H new ATOM 0 HB2 LEU A 82 11.427 -3.320 -2.192 1.00 0.40 H new ATOM 0 HB3 LEU A 82 12.287 -4.362 -1.077 1.00 0.40 H new ATOM 0 HG LEU A 82 10.029 -2.523 -0.246 1.00 0.38 H new ATOM 0 HD11 LEU A 82 8.652 -4.561 -0.213 1.00 0.45 H new ATOM 0 HD12 LEU A 82 9.245 -4.200 -1.852 1.00 0.45 H new ATOM 0 HD13 LEU A 82 10.012 -5.487 -0.892 1.00 0.45 H new ATOM 0 HD21 LEU A 82 9.999 -3.968 1.752 1.00 0.46 H new ATOM 0 HD22 LEU A 82 11.382 -4.884 1.107 1.00 0.46 H new ATOM 0 HD23 LEU A 82 11.577 -3.171 1.548 1.00 0.46 H new ATOM 1231 N ALA A 83 14.266 -2.015 -2.687 1.00 0.56 N ATOM 1232 CA ALA A 83 15.515 -2.229 -3.396 1.00 0.71 C ATOM 1233 C ALA A 83 16.628 -1.399 -2.764 1.00 0.84 C ATOM 1234 O ALA A 83 17.806 -1.737 -2.849 1.00 1.00 O ATOM 1235 CB ALA A 83 15.357 -1.901 -4.869 1.00 0.78 C ATOM 0 H ALA A 83 13.595 -1.418 -3.171 1.00 0.56 H new ATOM 0 HA ALA A 83 15.787 -3.282 -3.317 1.00 0.71 H new ATOM 0 HB1 ALA A 83 16.304 -2.068 -5.383 1.00 0.78 H new ATOM 0 HB2 ALA A 83 14.590 -2.542 -5.304 1.00 0.78 H new ATOM 0 HB3 ALA A 83 15.063 -0.857 -4.980 1.00 0.78 H new ATOM 1241 N GLU A 84 16.238 -0.332 -2.110 1.00 0.89 N ATOM 1242 CA GLU A 84 17.167 0.538 -1.425 1.00 1.12 C ATOM 1243 C GLU A 84 17.380 0.043 0.006 1.00 1.10 C ATOM 1244 O GLU A 84 18.486 0.128 0.556 1.00 1.37 O ATOM 1245 CB GLU A 84 16.622 1.956 -1.425 1.00 1.34 C ATOM 1246 CG GLU A 84 17.497 2.966 -0.725 1.00 1.96 C ATOM 1247 CD GLU A 84 16.910 4.330 -0.790 1.00 2.48 C ATOM 1248 OE1 GLU A 84 16.104 4.679 0.096 1.00 2.77 O ATOM 1249 OE2 GLU A 84 17.270 5.099 -1.701 1.00 3.17 O ATOM 0 H GLU A 84 15.263 -0.040 -2.037 1.00 0.89 H new ATOM 0 HA GLU A 84 18.128 0.529 -1.940 1.00 1.12 H new ATOM 0 HB2 GLU A 84 16.476 2.275 -2.457 1.00 1.34 H new ATOM 0 HB3 GLU A 84 15.641 1.954 -0.950 1.00 1.34 H new ATOM 0 HG2 GLU A 84 17.630 2.675 0.317 1.00 1.96 H new ATOM 0 HG3 GLU A 84 18.486 2.972 -1.183 1.00 1.96 H new ATOM 1256 N ALA A 85 16.320 -0.471 0.586 1.00 1.08 N ATOM 1257 CA ALA A 85 16.324 -1.002 1.927 1.00 1.24 C ATOM 1258 C ALA A 85 17.234 -2.207 2.032 1.00 1.57 C ATOM 1259 O ALA A 85 17.110 -3.167 1.262 1.00 1.86 O ATOM 1260 CB ALA A 85 14.916 -1.384 2.334 1.00 1.36 C ATOM 0 H ALA A 85 15.411 -0.532 0.127 1.00 1.08 H new ATOM 0 HA ALA A 85 16.700 -0.230 2.599 1.00 1.24 H new ATOM 0 HB1 ALA A 85 14.926 -1.784 3.348 1.00 1.36 H new ATOM 0 HB2 ALA A 85 14.275 -0.503 2.298 1.00 1.36 H new ATOM 0 HB3 ALA A 85 14.532 -2.140 1.649 1.00 1.36 H new