USER MOD reduce.3.24.130724 H: found=0, std=0, add=609, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 610 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 69 SER OG : rot -125:sc= 0.0977 USER MOD Set 1.2: A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 163:sc=-0.00878 (180deg=-0.334) USER MOD Single : A 11 GLN : amide:sc= -4.1! C(o=-4.1!,f=-11!) USER MOD Single : A 13 THR OG1 : rot -101:sc= 0.0738 USER MOD Single : A 16 GLN : amide:sc= 0 K(o=0,f=-1.8!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= 0.374 X(o=0.37,f=-0.051) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot 95:sc= -1.26 USER MOD Single : A 37 SER OG : rot 111:sc= 1.5 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0032 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 MET CE :methyl -174:sc= -0.388 (180deg=-0.447) USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -0.417 K(o=-0.42,f=-3.5!) USER MOD Single : A 51 ASN : amide:sc= -0.0889 K(o=-0.089,f=-2.6!) USER MOD Single : A 53 THR OG1 : rot 180:sc= -1.07 USER MOD Single : A 58 GLN : amide:sc= -4.64! C(o=-4.6!,f=-4.2!) USER MOD Single : A 60 MET CE :methyl -179:sc= 0 (180deg=-0.002) USER MOD Single : A 80 MET CE :methyl -110:sc= -1.39 (180deg=-6.49!) USER MOD Single : A 81 MET CE :methyl 170:sc= -6! (180deg=-6.24!) USER MOD Single : A 84 CYS SG : rot -22:sc= 0.278 USER MOD Single : A 85 MET CE :methyl -130:sc= -2.74! (180deg=-4.75!) USER MOD ----------------------------------------------------------------- ATOM 63 N TYR A 5 77.722 -5.292 8.892 1.00 1.29 N ATOM 64 CA TYR A 5 76.945 -4.892 7.684 1.00 1.15 C ATOM 65 C TYR A 5 77.602 -3.686 7.009 1.00 1.04 C ATOM 66 O TYR A 5 77.657 -3.595 5.799 1.00 1.02 O ATOM 67 CB TYR A 5 75.556 -4.528 8.209 1.00 1.16 C ATOM 68 CG TYR A 5 74.806 -5.791 8.559 1.00 1.39 C ATOM 69 CD1 TYR A 5 74.237 -6.571 7.544 1.00 1.89 C ATOM 70 CD2 TYR A 5 74.679 -6.184 9.897 1.00 1.97 C ATOM 71 CE1 TYR A 5 73.543 -7.743 7.868 1.00 2.12 C ATOM 72 CE2 TYR A 5 73.984 -7.355 10.220 1.00 2.21 C ATOM 73 CZ TYR A 5 73.417 -8.135 9.205 1.00 1.97 C ATOM 74 OH TYR A 5 72.732 -9.291 9.524 1.00 2.28 O ATOM 0 HA TYR A 5 76.901 -5.686 6.938 1.00 1.15 H new ATOM 0 HB2 TYR A 5 75.643 -3.888 9.087 1.00 1.16 H new ATOM 0 HB3 TYR A 5 75.007 -3.963 7.456 1.00 1.16 H new ATOM 0 HD1 TYR A 5 74.334 -6.268 6.512 1.00 1.89 H new ATOM 0 HD2 TYR A 5 75.118 -5.583 10.680 1.00 1.97 H new ATOM 0 HE1 TYR A 5 73.105 -8.345 7.085 1.00 2.12 H new ATOM 0 HE2 TYR A 5 73.885 -7.657 11.252 1.00 2.21 H new ATOM 0 HH TYR A 5 72.739 -9.418 10.496 1.00 2.28 H new ATOM 84 N LYS A 6 78.106 -2.761 7.779 1.00 1.08 N ATOM 85 CA LYS A 6 78.763 -1.569 7.173 1.00 1.15 C ATOM 86 C LYS A 6 79.735 -2.013 6.077 1.00 1.34 C ATOM 87 O LYS A 6 79.779 -1.444 5.003 1.00 1.48 O ATOM 88 CB LYS A 6 79.519 -0.902 8.323 1.00 1.28 C ATOM 89 CG LYS A 6 78.666 0.225 8.910 1.00 1.93 C ATOM 90 CD LYS A 6 79.192 0.593 10.299 1.00 2.17 C ATOM 91 CE LYS A 6 80.677 0.956 10.204 1.00 3.13 C ATOM 92 NZ LYS A 6 80.712 2.289 9.537 1.00 3.45 N ATOM 0 H LYS A 6 78.091 -2.779 8.799 1.00 1.08 H new ATOM 0 HA LYS A 6 78.047 -0.889 6.712 1.00 1.15 H new ATOM 0 HB2 LYS A 6 79.751 -1.637 9.094 1.00 1.28 H new ATOM 0 HB3 LYS A 6 80.469 -0.505 7.966 1.00 1.28 H new ATOM 0 HG2 LYS A 6 78.696 1.096 8.256 1.00 1.93 H new ATOM 0 HG3 LYS A 6 77.624 -0.089 8.975 1.00 1.93 H new ATOM 0 HD2 LYS A 6 78.627 1.433 10.703 1.00 2.17 H new ATOM 0 HD3 LYS A 6 79.054 -0.243 10.985 1.00 2.17 H new ATOM 0 HE2 LYS A 6 81.136 0.998 11.192 1.00 3.13 H new ATOM 0 HE3 LYS A 6 81.228 0.213 9.628 1.00 3.13 H new ATOM 0 HZ1 LYS A 6 81.641 2.730 9.691 1.00 3.45 H new ATOM 0 HZ2 LYS A 6 80.550 2.171 8.517 1.00 3.45 H new ATOM 0 HZ3 LYS A 6 79.969 2.897 9.937 1.00 3.45 H new ATOM 106 N ALA A 7 80.511 -3.030 6.338 1.00 1.45 N ATOM 107 CA ALA A 7 81.476 -3.515 5.309 1.00 1.74 C ATOM 108 C ALA A 7 80.731 -3.885 4.024 1.00 1.74 C ATOM 109 O ALA A 7 81.147 -3.547 2.934 1.00 1.92 O ATOM 110 CB ALA A 7 82.130 -4.751 5.928 1.00 1.95 C ATOM 0 H ALA A 7 80.519 -3.546 7.218 1.00 1.45 H new ATOM 0 HA ALA A 7 82.213 -2.758 5.043 1.00 1.74 H new ATOM 0 HB1 ALA A 7 82.856 -5.167 5.229 1.00 1.95 H new ATOM 0 HB2 ALA A 7 82.636 -4.471 6.852 1.00 1.95 H new ATOM 0 HB3 ALA A 7 81.366 -5.497 6.145 1.00 1.95 H new ATOM 116 N ALA A 8 79.630 -4.576 4.145 1.00 1.60 N ATOM 117 CA ALA A 8 78.858 -4.965 2.931 1.00 1.68 C ATOM 118 C ALA A 8 78.572 -3.729 2.074 1.00 1.49 C ATOM 119 O ALA A 8 78.578 -3.786 0.861 1.00 1.62 O ATOM 120 CB ALA A 8 77.555 -5.561 3.464 1.00 1.71 C ATOM 0 H ALA A 8 79.232 -4.888 5.031 1.00 1.60 H new ATOM 0 HA ALA A 8 79.401 -5.671 2.303 1.00 1.68 H new ATOM 0 HB1 ALA A 8 76.929 -5.873 2.628 1.00 1.71 H new ATOM 0 HB2 ALA A 8 77.779 -6.424 4.091 1.00 1.71 H new ATOM 0 HB3 ALA A 8 77.026 -4.812 4.053 1.00 1.71 H new ATOM 126 N VAL A 9 78.321 -2.611 2.698 1.00 1.25 N ATOM 127 CA VAL A 9 78.037 -1.372 1.921 1.00 1.20 C ATOM 128 C VAL A 9 79.277 -0.954 1.125 1.00 1.40 C ATOM 129 O VAL A 9 79.190 -0.574 -0.025 1.00 1.41 O ATOM 130 CB VAL A 9 77.692 -0.316 2.971 1.00 1.13 C ATOM 131 CG1 VAL A 9 77.450 1.027 2.282 1.00 1.83 C ATOM 132 CG2 VAL A 9 76.427 -0.739 3.723 1.00 1.52 C ATOM 0 H VAL A 9 78.300 -2.502 3.712 1.00 1.25 H new ATOM 0 HA VAL A 9 77.229 -1.510 1.202 1.00 1.20 H new ATOM 0 HB VAL A 9 78.518 -0.220 3.675 1.00 1.13 H new ATOM 0 HG11 VAL A 9 77.204 1.781 3.030 1.00 1.83 H new ATOM 0 HG12 VAL A 9 78.350 1.328 1.746 1.00 1.83 H new ATOM 0 HG13 VAL A 9 76.623 0.931 1.578 1.00 1.83 H new ATOM 0 HG21 VAL A 9 76.180 0.013 4.472 1.00 1.52 H new ATOM 0 HG22 VAL A 9 75.600 -0.835 3.019 1.00 1.52 H new ATOM 0 HG23 VAL A 9 76.599 -1.697 4.214 1.00 1.52 H new ATOM 142 N GLU A 10 80.431 -1.026 1.732 1.00 1.64 N ATOM 143 CA GLU A 10 81.678 -0.635 1.013 1.00 1.94 C ATOM 144 C GLU A 10 81.943 -1.601 -0.146 1.00 1.97 C ATOM 145 O GLU A 10 82.622 -1.271 -1.099 1.00 2.19 O ATOM 146 CB GLU A 10 82.787 -0.738 2.060 1.00 2.23 C ATOM 147 CG GLU A 10 82.460 0.172 3.245 1.00 2.75 C ATOM 148 CD GLU A 10 82.505 1.633 2.793 1.00 3.11 C ATOM 149 OE1 GLU A 10 83.505 2.023 2.215 1.00 3.35 O ATOM 150 OE2 GLU A 10 81.536 2.337 3.032 1.00 3.61 O ATOM 0 H GLU A 10 80.564 -1.338 2.694 1.00 1.64 H new ATOM 0 HA GLU A 10 81.613 0.365 0.585 1.00 1.94 H new ATOM 0 HB2 GLU A 10 82.888 -1.770 2.398 1.00 2.23 H new ATOM 0 HB3 GLU A 10 83.743 -0.451 1.621 1.00 2.23 H new ATOM 0 HG2 GLU A 10 81.473 -0.068 3.640 1.00 2.75 H new ATOM 0 HG3 GLU A 10 83.174 0.007 4.052 1.00 2.75 H new ATOM 157 N GLN A 11 81.413 -2.790 -0.071 1.00 1.87 N ATOM 158 CA GLN A 11 81.635 -3.775 -1.168 1.00 2.00 C ATOM 159 C GLN A 11 81.020 -3.259 -2.472 1.00 1.46 C ATOM 160 O GLN A 11 81.300 -3.761 -3.542 1.00 1.69 O ATOM 161 CB GLN A 11 80.925 -5.048 -0.705 1.00 2.54 C ATOM 162 CG GLN A 11 81.963 -6.073 -0.245 1.00 3.27 C ATOM 163 CD GLN A 11 82.332 -5.806 1.216 1.00 3.83 C ATOM 164 OE1 GLN A 11 81.475 -5.774 2.074 1.00 4.41 O ATOM 165 NE2 GLN A 11 83.583 -5.614 1.536 1.00 3.95 N ATOM 0 H GLN A 11 80.836 -3.123 0.702 1.00 1.87 H new ATOM 0 HA GLN A 11 82.693 -3.947 -1.363 1.00 2.00 H new ATOM 0 HB2 GLN A 11 80.239 -4.818 0.110 1.00 2.54 H new ATOM 0 HB3 GLN A 11 80.327 -5.460 -1.518 1.00 2.54 H new ATOM 0 HG2 GLN A 11 81.565 -7.082 -0.352 1.00 3.27 H new ATOM 0 HG3 GLN A 11 82.852 -6.013 -0.873 1.00 3.27 H new ATOM 0 HE21 GLN A 11 84.304 -5.641 0.815 1.00 3.95 H new ATOM 0 HE22 GLN A 11 83.840 -5.437 2.507 1.00 3.95 H new ATOM 174 N LEU A 12 80.186 -2.259 -2.389 1.00 1.14 N ATOM 175 CA LEU A 12 79.556 -1.710 -3.624 1.00 1.23 C ATOM 176 C LEU A 12 80.584 -0.916 -4.433 1.00 1.75 C ATOM 177 O LEU A 12 81.012 0.149 -4.035 1.00 2.52 O ATOM 178 CB LEU A 12 78.439 -0.789 -3.127 1.00 1.10 C ATOM 179 CG LEU A 12 77.475 -1.586 -2.247 1.00 1.16 C ATOM 180 CD1 LEU A 12 76.587 -0.621 -1.459 1.00 1.74 C ATOM 181 CD2 LEU A 12 76.600 -2.477 -3.132 1.00 1.62 C ATOM 0 H LEU A 12 79.913 -1.798 -1.521 1.00 1.14 H new ATOM 0 HA LEU A 12 79.175 -2.496 -4.276 1.00 1.23 H new ATOM 0 HB2 LEU A 12 78.862 0.041 -2.562 1.00 1.10 H new ATOM 0 HB3 LEU A 12 77.904 -0.359 -3.974 1.00 1.10 H new ATOM 0 HG LEU A 12 78.042 -2.206 -1.553 1.00 1.16 H new ATOM 0 HD11 LEU A 12 75.900 -1.189 -0.832 1.00 1.74 H new ATOM 0 HD12 LEU A 12 77.210 0.016 -0.831 1.00 1.74 H new ATOM 0 HD13 LEU A 12 76.018 -0.002 -2.152 1.00 1.74 H new ATOM 0 HD21 LEU A 12 75.912 -3.046 -2.507 1.00 1.62 H new ATOM 0 HD22 LEU A 12 76.032 -1.856 -3.825 1.00 1.62 H new ATOM 0 HD23 LEU A 12 77.232 -3.164 -3.695 1.00 1.62 H new ATOM 193 N THR A 13 80.984 -1.426 -5.565 1.00 1.74 N ATOM 194 CA THR A 13 81.986 -0.699 -6.397 1.00 2.37 C ATOM 195 C THR A 13 81.433 0.666 -6.815 1.00 2.28 C ATOM 196 O THR A 13 80.279 0.974 -6.596 1.00 1.84 O ATOM 197 CB THR A 13 82.202 -1.588 -7.622 1.00 2.87 C ATOM 198 OG1 THR A 13 81.006 -2.299 -7.906 1.00 2.80 O ATOM 199 CG2 THR A 13 83.333 -2.579 -7.341 1.00 3.47 C ATOM 0 H THR A 13 80.661 -2.314 -5.950 1.00 1.74 H new ATOM 0 HA THR A 13 82.916 -0.514 -5.859 1.00 2.37 H new ATOM 0 HB THR A 13 82.469 -0.969 -8.479 1.00 2.87 H new ATOM 0 HG1 THR A 13 81.084 -3.217 -7.571 1.00 2.80 H new ATOM 0 HG21 THR A 13 83.487 -3.213 -8.214 1.00 3.47 H new ATOM 0 HG22 THR A 13 84.250 -2.032 -7.123 1.00 3.47 H new ATOM 0 HG23 THR A 13 83.069 -3.199 -6.485 1.00 3.47 H new ATOM 207 N GLU A 14 82.249 1.487 -7.418 1.00 2.79 N ATOM 208 CA GLU A 14 81.771 2.831 -7.851 1.00 2.85 C ATOM 209 C GLU A 14 80.797 2.689 -9.023 1.00 2.54 C ATOM 210 O GLU A 14 79.979 3.553 -9.269 1.00 2.21 O ATOM 211 CB GLU A 14 83.030 3.580 -8.285 1.00 3.57 C ATOM 212 CG GLU A 14 83.537 3.007 -9.609 1.00 3.91 C ATOM 213 CD GLU A 14 84.861 3.676 -9.981 1.00 4.24 C ATOM 214 OE1 GLU A 14 85.107 4.769 -9.496 1.00 4.66 O ATOM 215 OE2 GLU A 14 85.607 3.085 -10.745 1.00 4.48 O ATOM 0 H GLU A 14 83.226 1.285 -7.630 1.00 2.79 H new ATOM 0 HA GLU A 14 81.240 3.358 -7.058 1.00 2.85 H new ATOM 0 HB2 GLU A 14 82.813 4.642 -8.396 1.00 3.57 H new ATOM 0 HB3 GLU A 14 83.801 3.490 -7.519 1.00 3.57 H new ATOM 0 HG2 GLU A 14 83.674 1.929 -9.522 1.00 3.91 H new ATOM 0 HG3 GLU A 14 82.800 3.173 -10.395 1.00 3.91 H new ATOM 222 N GLU A 15 80.876 1.607 -9.746 1.00 2.73 N ATOM 223 CA GLU A 15 79.951 1.414 -10.898 1.00 2.59 C ATOM 224 C GLU A 15 78.536 1.126 -10.387 1.00 2.19 C ATOM 225 O GLU A 15 77.558 1.400 -11.052 1.00 2.08 O ATOM 226 CB GLU A 15 80.506 0.211 -11.662 1.00 3.01 C ATOM 227 CG GLU A 15 80.742 -0.950 -10.694 1.00 3.67 C ATOM 228 CD GLU A 15 80.224 -2.248 -11.318 1.00 4.32 C ATOM 229 OE1 GLU A 15 80.692 -2.594 -12.390 1.00 4.98 O ATOM 230 OE2 GLU A 15 79.369 -2.873 -10.713 1.00 4.51 O ATOM 0 H GLU A 15 81.540 0.849 -9.590 1.00 2.73 H new ATOM 0 HA GLU A 15 79.888 2.298 -11.533 1.00 2.59 H new ATOM 0 HB2 GLU A 15 79.807 -0.090 -12.443 1.00 3.01 H new ATOM 0 HB3 GLU A 15 81.439 0.481 -12.156 1.00 3.01 H new ATOM 0 HG2 GLU A 15 81.805 -1.040 -10.470 1.00 3.67 H new ATOM 0 HG3 GLU A 15 80.232 -0.759 -9.750 1.00 3.67 H new ATOM 237 N GLN A 16 78.423 0.580 -9.207 1.00 2.04 N ATOM 238 CA GLN A 16 77.074 0.281 -8.649 1.00 1.73 C ATOM 239 C GLN A 16 76.521 1.512 -7.929 1.00 1.35 C ATOM 240 O GLN A 16 75.480 2.033 -8.278 1.00 1.17 O ATOM 241 CB GLN A 16 77.298 -0.865 -7.662 1.00 1.74 C ATOM 242 CG GLN A 16 75.970 -1.234 -6.998 1.00 2.16 C ATOM 243 CD GLN A 16 75.304 -2.364 -7.785 1.00 2.30 C ATOM 244 OE1 GLN A 16 75.269 -2.336 -8.999 1.00 3.06 O ATOM 245 NE2 GLN A 16 74.769 -3.365 -7.140 1.00 2.19 N ATOM 0 H GLN A 16 79.207 0.328 -8.605 1.00 2.04 H new ATOM 0 HA GLN A 16 76.354 0.014 -9.423 1.00 1.73 H new ATOM 0 HB2 GLN A 16 77.710 -1.730 -8.181 1.00 1.74 H new ATOM 0 HB3 GLN A 16 78.025 -0.571 -6.906 1.00 1.74 H new ATOM 0 HG2 GLN A 16 76.140 -1.545 -5.967 1.00 2.16 H new ATOM 0 HG3 GLN A 16 75.314 -0.364 -6.964 1.00 2.16 H new ATOM 0 HE21 GLN A 16 74.798 -3.389 -6.121 1.00 2.19 H new ATOM 0 HE22 GLN A 16 74.322 -4.123 -7.655 1.00 2.19 H new ATOM 254 N LYS A 17 77.212 1.985 -6.928 1.00 1.41 N ATOM 255 CA LYS A 17 76.726 3.187 -6.191 1.00 1.21 C ATOM 256 C LYS A 17 76.244 4.245 -7.186 1.00 1.08 C ATOM 257 O LYS A 17 75.374 5.040 -6.889 1.00 0.97 O ATOM 258 CB LYS A 17 77.941 3.694 -5.412 1.00 1.52 C ATOM 259 CG LYS A 17 78.031 2.960 -4.074 1.00 2.28 C ATOM 260 CD LYS A 17 79.499 2.836 -3.657 1.00 2.64 C ATOM 261 CE LYS A 17 79.949 4.131 -2.976 1.00 2.74 C ATOM 262 NZ LYS A 17 81.038 4.662 -3.842 1.00 2.91 N ATOM 0 H LYS A 17 78.090 1.592 -6.589 1.00 1.41 H new ATOM 0 HA LYS A 17 75.889 2.962 -5.531 1.00 1.21 H new ATOM 0 HB2 LYS A 17 78.851 3.531 -5.990 1.00 1.52 H new ATOM 0 HB3 LYS A 17 77.857 4.768 -5.245 1.00 1.52 H new ATOM 0 HG2 LYS A 17 77.470 3.501 -3.312 1.00 2.28 H new ATOM 0 HG3 LYS A 17 77.581 1.971 -4.159 1.00 2.28 H new ATOM 0 HD2 LYS A 17 79.625 1.993 -2.978 1.00 2.64 H new ATOM 0 HD3 LYS A 17 80.120 2.637 -4.530 1.00 2.64 H new ATOM 0 HE2 LYS A 17 79.126 4.842 -2.896 1.00 2.74 H new ATOM 0 HE3 LYS A 17 80.306 3.941 -1.964 1.00 2.74 H new ATOM 0 HZ1 LYS A 17 81.399 5.551 -3.440 1.00 2.91 H new ATOM 0 HZ2 LYS A 17 81.810 3.967 -3.894 1.00 2.91 H new ATOM 0 HZ3 LYS A 17 80.667 4.839 -4.797 1.00 2.91 H new ATOM 276 N ASN A 18 76.803 4.258 -8.363 1.00 1.19 N ATOM 277 CA ASN A 18 76.378 5.260 -9.381 1.00 1.13 C ATOM 278 C ASN A 18 74.968 4.936 -9.880 1.00 0.92 C ATOM 279 O ASN A 18 74.140 5.811 -10.046 1.00 0.77 O ATOM 280 CB ASN A 18 77.395 5.124 -10.516 1.00 1.38 C ATOM 281 CG ASN A 18 78.276 6.373 -10.565 1.00 1.81 C ATOM 282 OD1 ASN A 18 77.783 7.474 -10.706 1.00 1.98 O ATOM 283 ND2 ASN A 18 79.571 6.246 -10.454 1.00 2.51 N ATOM 0 H ASN A 18 77.537 3.617 -8.665 1.00 1.19 H new ATOM 0 HA ASN A 18 76.348 6.273 -8.980 1.00 1.13 H new ATOM 0 HB2 ASN A 18 78.011 4.238 -10.362 1.00 1.38 H new ATOM 0 HB3 ASN A 18 76.879 4.993 -11.467 1.00 1.38 H new ATOM 0 HD21 ASN A 18 80.169 7.072 -10.486 1.00 2.51 H new ATOM 0 HD22 ASN A 18 79.984 5.321 -10.336 1.00 2.51 H new ATOM 290 N GLU A 19 74.686 3.684 -10.116 1.00 1.02 N ATOM 291 CA GLU A 19 73.328 3.302 -10.600 1.00 0.98 C ATOM 292 C GLU A 19 72.287 3.572 -9.511 1.00 0.83 C ATOM 293 O GLU A 19 71.140 3.858 -9.793 1.00 0.82 O ATOM 294 CB GLU A 19 73.421 1.803 -10.893 1.00 1.25 C ATOM 295 CG GLU A 19 72.560 1.467 -12.111 1.00 1.54 C ATOM 296 CD GLU A 19 73.446 0.902 -13.223 1.00 2.01 C ATOM 297 OE1 GLU A 19 74.297 0.083 -12.916 1.00 2.60 O ATOM 298 OE2 GLU A 19 73.257 1.296 -14.362 1.00 2.48 O ATOM 0 H GLU A 19 75.337 2.908 -9.995 1.00 1.02 H new ATOM 0 HA GLU A 19 73.025 3.871 -11.479 1.00 0.98 H new ATOM 0 HB2 GLU A 19 74.458 1.522 -11.078 1.00 1.25 H new ATOM 0 HB3 GLU A 19 73.085 1.231 -10.028 1.00 1.25 H new ATOM 0 HG2 GLU A 19 71.793 0.742 -11.839 1.00 1.54 H new ATOM 0 HG3 GLU A 19 72.043 2.360 -12.462 1.00 1.54 H new ATOM 305 N PHE A 20 72.677 3.481 -8.269 1.00 0.83 N ATOM 306 CA PHE A 20 71.709 3.732 -7.162 1.00 0.78 C ATOM 307 C PHE A 20 71.251 5.193 -7.188 1.00 0.69 C ATOM 308 O PHE A 20 70.102 5.498 -6.940 1.00 0.74 O ATOM 309 CB PHE A 20 72.488 3.437 -5.880 1.00 0.94 C ATOM 310 CG PHE A 20 72.444 1.954 -5.589 1.00 1.20 C ATOM 311 CD1 PHE A 20 72.561 1.030 -6.633 1.00 1.96 C ATOM 312 CD2 PHE A 20 72.289 1.505 -4.272 1.00 2.07 C ATOM 313 CE1 PHE A 20 72.521 -0.343 -6.362 1.00 2.88 C ATOM 314 CE2 PHE A 20 72.249 0.132 -4.000 1.00 2.93 C ATOM 315 CZ PHE A 20 72.366 -0.792 -5.045 1.00 3.19 C ATOM 0 H PHE A 20 73.624 3.244 -7.972 1.00 0.83 H new ATOM 0 HA PHE A 20 70.814 3.115 -7.245 1.00 0.78 H new ATOM 0 HB2 PHE A 20 73.522 3.766 -5.987 1.00 0.94 H new ATOM 0 HB3 PHE A 20 72.060 3.994 -5.046 1.00 0.94 H new ATOM 0 HD1 PHE A 20 72.682 1.376 -7.649 1.00 1.96 H new ATOM 0 HD2 PHE A 20 72.200 2.218 -3.466 1.00 2.07 H new ATOM 0 HE1 PHE A 20 72.610 -1.056 -7.169 1.00 2.88 H new ATOM 0 HE2 PHE A 20 72.128 -0.214 -2.984 1.00 2.93 H new ATOM 0 HZ PHE A 20 72.337 -1.851 -4.835 1.00 3.19 H new ATOM 325 N LYS A 21 72.141 6.098 -7.489 1.00 0.73 N ATOM 326 CA LYS A 21 71.757 7.537 -7.534 1.00 0.83 C ATOM 327 C LYS A 21 70.609 7.744 -8.524 1.00 0.81 C ATOM 328 O LYS A 21 69.667 8.464 -8.257 1.00 0.97 O ATOM 329 CB LYS A 21 73.014 8.268 -8.005 1.00 1.00 C ATOM 330 CG LYS A 21 73.012 9.696 -7.457 1.00 1.37 C ATOM 331 CD LYS A 21 73.249 10.683 -8.602 1.00 1.81 C ATOM 332 CE LYS A 21 72.674 12.050 -8.225 1.00 2.52 C ATOM 333 NZ LYS A 21 73.026 12.941 -9.365 1.00 3.32 N ATOM 0 H LYS A 21 73.118 5.903 -7.706 1.00 0.73 H new ATOM 0 HA LYS A 21 71.412 7.905 -6.568 1.00 0.83 H new ATOM 0 HB2 LYS A 21 73.904 7.738 -7.665 1.00 1.00 H new ATOM 0 HB3 LYS A 21 73.050 8.286 -9.094 1.00 1.00 H new ATOM 0 HG2 LYS A 21 72.060 9.909 -6.971 1.00 1.37 H new ATOM 0 HG3 LYS A 21 73.788 9.807 -6.700 1.00 1.37 H new ATOM 0 HD2 LYS A 21 74.316 10.769 -8.807 1.00 1.81 H new ATOM 0 HD3 LYS A 21 72.778 10.318 -9.515 1.00 1.81 H new ATOM 0 HE2 LYS A 21 71.595 11.999 -8.082 1.00 2.52 H new ATOM 0 HE3 LYS A 21 73.102 12.415 -7.291 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 72.665 13.899 -9.181 1.00 3.32 H new ATOM 0 HZ2 LYS A 21 74.060 12.975 -9.473 1.00 3.32 H new ATOM 0 HZ3 LYS A 21 72.599 12.572 -10.239 1.00 3.32 H new ATOM 347 N ALA A 22 70.678 7.115 -9.666 1.00 0.78 N ATOM 348 CA ALA A 22 69.588 7.274 -10.671 1.00 0.87 C ATOM 349 C ALA A 22 68.281 6.694 -10.126 1.00 0.81 C ATOM 350 O ALA A 22 67.333 7.410 -9.867 1.00 0.83 O ATOM 351 CB ALA A 22 70.058 6.482 -11.892 1.00 0.97 C ATOM 0 H ALA A 22 71.441 6.499 -9.946 1.00 0.78 H new ATOM 0 HA ALA A 22 69.396 8.319 -10.912 1.00 0.87 H new ATOM 0 HB1 ALA A 22 69.308 6.549 -12.680 1.00 0.97 H new ATOM 0 HB2 ALA A 22 71.001 6.894 -12.252 1.00 0.97 H new ATOM 0 HB3 ALA A 22 70.201 5.437 -11.615 1.00 0.97 H new ATOM 357 N ALA A 23 68.223 5.403 -9.949 1.00 0.80 N ATOM 358 CA ALA A 23 66.977 4.778 -9.418 1.00 0.81 C ATOM 359 C ALA A 23 66.562 5.462 -8.113 1.00 0.74 C ATOM 360 O ALA A 23 65.407 5.779 -7.907 1.00 0.77 O ATOM 361 CB ALA A 23 67.344 3.316 -9.167 1.00 0.89 C ATOM 0 H ALA A 23 68.984 4.753 -10.149 1.00 0.80 H new ATOM 0 HA ALA A 23 66.138 4.873 -10.107 1.00 0.81 H new ATOM 0 HB1 ALA A 23 66.477 2.786 -8.774 1.00 0.89 H new ATOM 0 HB2 ALA A 23 67.658 2.854 -10.103 1.00 0.89 H new ATOM 0 HB3 ALA A 23 68.159 3.264 -8.445 1.00 0.89 H new ATOM 367 N PHE A 24 67.493 5.692 -7.230 1.00 0.71 N ATOM 368 CA PHE A 24 67.148 6.357 -5.940 1.00 0.72 C ATOM 369 C PHE A 24 66.244 7.566 -6.200 1.00 0.71 C ATOM 370 O PHE A 24 65.247 7.763 -5.532 1.00 0.73 O ATOM 371 CB PHE A 24 68.487 6.803 -5.355 1.00 0.82 C ATOM 372 CG PHE A 24 68.249 7.805 -4.250 1.00 1.04 C ATOM 373 CD1 PHE A 24 68.040 9.153 -4.563 1.00 1.81 C ATOM 374 CD2 PHE A 24 68.241 7.386 -2.915 1.00 1.51 C ATOM 375 CE1 PHE A 24 67.820 10.082 -3.540 1.00 2.09 C ATOM 376 CE2 PHE A 24 68.021 8.315 -1.891 1.00 1.88 C ATOM 377 CZ PHE A 24 67.812 9.664 -2.204 1.00 1.85 C ATOM 0 H PHE A 24 68.477 5.449 -7.344 1.00 0.71 H new ATOM 0 HA PHE A 24 66.609 5.695 -5.262 1.00 0.72 H new ATOM 0 HB2 PHE A 24 69.031 5.942 -4.967 1.00 0.82 H new ATOM 0 HB3 PHE A 24 69.106 7.247 -6.135 1.00 0.82 H new ATOM 0 HD1 PHE A 24 68.049 9.476 -5.594 1.00 1.81 H new ATOM 0 HD2 PHE A 24 68.405 6.346 -2.675 1.00 1.51 H new ATOM 0 HE1 PHE A 24 67.656 11.122 -3.781 1.00 2.09 H new ATOM 0 HE2 PHE A 24 68.012 7.992 -0.861 1.00 1.88 H new ATOM 0 HZ PHE A 24 67.645 10.382 -1.415 1.00 1.85 H new ATOM 387 N ASP A 25 66.585 8.375 -7.164 1.00 0.81 N ATOM 388 CA ASP A 25 65.746 9.569 -7.468 1.00 0.97 C ATOM 389 C ASP A 25 64.422 9.136 -8.104 1.00 1.04 C ATOM 390 O ASP A 25 63.501 9.918 -8.233 1.00 1.23 O ATOM 391 CB ASP A 25 66.573 10.390 -8.457 1.00 1.18 C ATOM 392 CG ASP A 25 66.869 11.767 -7.859 1.00 1.57 C ATOM 393 OD1 ASP A 25 66.696 11.920 -6.661 1.00 2.18 O ATOM 394 OD2 ASP A 25 67.264 12.645 -8.609 1.00 1.98 O ATOM 0 H ASP A 25 67.409 8.261 -7.755 1.00 0.81 H new ATOM 0 HA ASP A 25 65.496 10.139 -6.573 1.00 0.97 H new ATOM 0 HB2 ASP A 25 67.505 9.873 -8.684 1.00 1.18 H new ATOM 0 HB3 ASP A 25 66.032 10.499 -9.397 1.00 1.18 H new ATOM 399 N ILE A 26 64.319 7.898 -8.503 1.00 0.99 N ATOM 400 CA ILE A 26 63.056 7.421 -9.129 1.00 1.18 C ATOM 401 C ILE A 26 62.058 6.989 -8.049 1.00 1.09 C ATOM 402 O ILE A 26 60.863 7.142 -8.202 1.00 1.23 O ATOM 403 CB ILE A 26 63.471 6.234 -9.993 1.00 1.38 C ATOM 404 CG1 ILE A 26 64.465 6.720 -11.057 1.00 1.55 C ATOM 405 CG2 ILE A 26 62.228 5.643 -10.662 1.00 1.60 C ATOM 406 CD1 ILE A 26 64.487 5.752 -12.241 1.00 1.61 C ATOM 0 H ILE A 26 65.055 7.197 -8.422 1.00 0.99 H new ATOM 0 HA ILE A 26 62.563 8.197 -9.715 1.00 1.18 H new ATOM 0 HB ILE A 26 63.944 5.466 -9.381 1.00 1.38 H new ATOM 0 HG12 ILE A 26 64.185 7.717 -11.398 1.00 1.55 H new ATOM 0 HG13 ILE A 26 65.462 6.799 -10.624 1.00 1.55 H new ATOM 0 HG21 ILE A 26 62.517 4.794 -11.281 1.00 1.60 H new ATOM 0 HG22 ILE A 26 61.526 5.312 -9.897 1.00 1.60 H new ATOM 0 HG23 ILE A 26 61.754 6.402 -11.285 1.00 1.60 H new ATOM 0 HD11 ILE A 26 65.196 6.108 -12.989 1.00 1.61 H new ATOM 0 HD12 ILE A 26 64.789 4.763 -11.897 1.00 1.61 H new ATOM 0 HD13 ILE A 26 63.492 5.695 -12.683 1.00 1.61 H new ATOM 418 N PHE A 27 62.537 6.460 -6.954 1.00 0.94 N ATOM 419 CA PHE A 27 61.609 6.032 -5.872 1.00 0.95 C ATOM 420 C PHE A 27 61.016 7.261 -5.179 1.00 0.79 C ATOM 421 O PHE A 27 59.887 7.250 -4.730 1.00 0.87 O ATOM 422 CB PHE A 27 62.480 5.246 -4.894 1.00 1.05 C ATOM 423 CG PHE A 27 63.252 4.182 -5.638 1.00 1.28 C ATOM 424 CD1 PHE A 27 62.610 3.385 -6.593 1.00 1.97 C ATOM 425 CD2 PHE A 27 64.613 3.988 -5.365 1.00 1.67 C ATOM 426 CE1 PHE A 27 63.329 2.395 -7.278 1.00 2.24 C ATOM 427 CE2 PHE A 27 65.330 3.001 -6.050 1.00 1.91 C ATOM 428 CZ PHE A 27 64.689 2.204 -7.005 1.00 1.91 C ATOM 0 H PHE A 27 63.527 6.307 -6.764 1.00 0.94 H new ATOM 0 HA PHE A 27 60.777 5.438 -6.250 1.00 0.95 H new ATOM 0 HB2 PHE A 27 63.169 5.919 -4.385 1.00 1.05 H new ATOM 0 HB3 PHE A 27 61.857 4.787 -4.126 1.00 1.05 H new ATOM 0 HD1 PHE A 27 61.561 3.533 -6.802 1.00 1.97 H new ATOM 0 HD2 PHE A 27 65.108 4.600 -4.626 1.00 1.67 H new ATOM 0 HE1 PHE A 27 62.834 1.780 -8.015 1.00 2.24 H new ATOM 0 HE2 PHE A 27 66.379 2.854 -5.841 1.00 1.91 H new ATOM 0 HZ PHE A 27 65.243 1.441 -7.532 1.00 1.91 H new ATOM 438 N VAL A 28 61.773 8.321 -5.087 1.00 0.76 N ATOM 439 CA VAL A 28 61.262 9.549 -4.424 1.00 0.78 C ATOM 440 C VAL A 28 60.266 10.269 -5.333 1.00 0.97 C ATOM 441 O VAL A 28 59.664 11.251 -4.948 1.00 1.39 O ATOM 442 CB VAL A 28 62.500 10.413 -4.199 1.00 0.77 C ATOM 443 CG1 VAL A 28 63.566 9.596 -3.471 1.00 1.33 C ATOM 444 CG2 VAL A 28 63.048 10.880 -5.549 1.00 1.34 C ATOM 0 H VAL A 28 62.726 8.387 -5.445 1.00 0.76 H new ATOM 0 HA VAL A 28 60.738 9.330 -3.494 1.00 0.78 H new ATOM 0 HB VAL A 28 62.233 11.281 -3.596 1.00 0.77 H new ATOM 0 HG11 VAL A 28 64.450 10.213 -3.310 1.00 1.33 H new ATOM 0 HG12 VAL A 28 63.176 9.263 -2.509 1.00 1.33 H new ATOM 0 HG13 VAL A 28 63.834 8.728 -4.074 1.00 1.33 H new ATOM 0 HG21 VAL A 28 63.932 11.497 -5.389 1.00 1.34 H new ATOM 0 HG22 VAL A 28 63.315 10.013 -6.153 1.00 1.34 H new ATOM 0 HG23 VAL A 28 62.288 11.463 -6.068 1.00 1.34 H new ATOM 454 N LEU A 29 60.087 9.790 -6.534 1.00 1.11 N ATOM 455 CA LEU A 29 59.126 10.451 -7.463 1.00 1.39 C ATOM 456 C LEU A 29 57.798 10.701 -6.745 1.00 1.56 C ATOM 457 O LEU A 29 56.915 9.865 -6.741 1.00 1.98 O ATOM 458 CB LEU A 29 58.938 9.460 -8.613 1.00 1.45 C ATOM 459 CG LEU A 29 59.906 9.802 -9.747 1.00 1.71 C ATOM 460 CD1 LEU A 29 59.644 8.879 -10.938 1.00 2.28 C ATOM 461 CD2 LEU A 29 59.695 11.256 -10.174 1.00 2.41 C ATOM 0 H LEU A 29 60.564 8.971 -6.912 1.00 1.11 H new ATOM 0 HA LEU A 29 59.486 11.417 -7.817 1.00 1.39 H new ATOM 0 HB2 LEU A 29 59.116 8.443 -8.263 1.00 1.45 H new ATOM 0 HB3 LEU A 29 57.910 9.497 -8.975 1.00 1.45 H new ATOM 0 HG LEU A 29 60.931 9.668 -9.402 1.00 1.71 H new ATOM 0 HD11 LEU A 29 60.334 9.123 -11.746 1.00 2.28 H new ATOM 0 HD12 LEU A 29 59.792 7.843 -10.635 1.00 2.28 H new ATOM 0 HD13 LEU A 29 58.619 9.013 -11.283 1.00 2.28 H new ATOM 0 HD21 LEU A 29 60.384 11.502 -10.982 1.00 2.41 H new ATOM 0 HD22 LEU A 29 58.669 11.389 -10.519 1.00 2.41 H new ATOM 0 HD23 LEU A 29 59.881 11.915 -9.326 1.00 2.41 H new ATOM 473 N GLY A 30 57.653 11.841 -6.129 1.00 1.92 N ATOM 474 CA GLY A 30 56.389 12.142 -5.403 1.00 2.16 C ATOM 475 C GLY A 30 56.702 12.410 -3.930 1.00 1.95 C ATOM 476 O GLY A 30 55.901 12.973 -3.210 1.00 2.01 O ATOM 0 H GLY A 30 58.357 12.578 -6.097 1.00 1.92 H new ATOM 0 HA2 GLY A 30 55.900 13.009 -5.846 1.00 2.16 H new ATOM 0 HA3 GLY A 30 55.697 11.305 -5.493 1.00 2.16 H new ATOM 480 N ALA A 31 57.860 12.013 -3.473 1.00 1.94 N ATOM 481 CA ALA A 31 58.216 12.251 -2.044 1.00 1.87 C ATOM 482 C ALA A 31 57.992 13.722 -1.684 1.00 2.03 C ATOM 483 O ALA A 31 57.669 14.534 -2.528 1.00 2.28 O ATOM 484 CB ALA A 31 59.699 11.890 -1.937 1.00 1.50 C ATOM 0 H ALA A 31 58.572 11.536 -4.025 1.00 1.94 H new ATOM 0 HA ALA A 31 57.605 11.660 -1.362 1.00 1.87 H new ATOM 0 HB1 ALA A 31 60.037 12.039 -0.911 1.00 1.50 H new ATOM 0 HB2 ALA A 31 59.841 10.846 -2.217 1.00 1.50 H new ATOM 0 HB3 ALA A 31 60.278 12.527 -2.606 1.00 1.50 H new ATOM 490 N GLU A 32 58.159 14.071 -0.439 1.00 2.22 N ATOM 491 CA GLU A 32 57.952 15.490 -0.028 1.00 2.52 C ATOM 492 C GLU A 32 59.277 16.256 -0.074 1.00 2.19 C ATOM 493 O GLU A 32 59.319 17.426 -0.401 1.00 2.44 O ATOM 494 CB GLU A 32 57.429 15.414 1.406 1.00 3.02 C ATOM 495 CG GLU A 32 56.226 14.470 1.463 1.00 3.65 C ATOM 496 CD GLU A 32 54.961 15.230 1.063 1.00 4.03 C ATOM 497 OE1 GLU A 32 54.885 16.411 1.359 1.00 4.40 O ATOM 498 OE2 GLU A 32 54.090 14.618 0.466 1.00 4.34 O ATOM 0 H GLU A 32 58.430 13.436 0.312 1.00 2.22 H new ATOM 0 HA GLU A 32 57.261 16.013 -0.689 1.00 2.52 H new ATOM 0 HB2 GLU A 32 58.215 15.059 2.072 1.00 3.02 H new ATOM 0 HB3 GLU A 32 57.142 16.407 1.752 1.00 3.02 H new ATOM 0 HG2 GLU A 32 56.382 13.624 0.793 1.00 3.65 H new ATOM 0 HG3 GLU A 32 56.116 14.064 2.469 1.00 3.65 H new ATOM 505 N ASP A 33 60.359 15.605 0.253 1.00 1.88 N ATOM 506 CA ASP A 33 61.681 16.296 0.229 1.00 1.82 C ATOM 507 C ASP A 33 62.613 15.618 -0.778 1.00 1.49 C ATOM 508 O ASP A 33 63.651 16.141 -1.129 1.00 1.70 O ATOM 509 CB ASP A 33 62.228 16.151 1.650 1.00 2.02 C ATOM 510 CG ASP A 33 62.260 14.671 2.035 1.00 2.43 C ATOM 511 OD1 ASP A 33 63.191 13.994 1.633 1.00 2.98 O ATOM 512 OD2 ASP A 33 61.351 14.241 2.726 1.00 2.79 O ATOM 0 H ASP A 33 60.386 14.625 0.536 1.00 1.88 H new ATOM 0 HA ASP A 33 61.597 17.341 -0.071 1.00 1.82 H new ATOM 0 HB2 ASP A 33 63.230 16.575 1.710 1.00 2.02 H new ATOM 0 HB3 ASP A 33 61.604 16.707 2.350 1.00 2.02 H new ATOM 517 N GLY A 34 62.249 14.453 -1.243 1.00 1.25 N ATOM 518 CA GLY A 34 63.114 13.740 -2.226 1.00 1.06 C ATOM 519 C GLY A 34 63.731 12.509 -1.562 1.00 0.97 C ATOM 520 O GLY A 34 64.872 12.168 -1.799 1.00 1.19 O ATOM 0 H GLY A 34 61.391 13.965 -0.985 1.00 1.25 H new ATOM 0 HA2 GLY A 34 62.527 13.442 -3.095 1.00 1.06 H new ATOM 0 HA3 GLY A 34 63.899 14.405 -2.585 1.00 1.06 H new ATOM 524 N CYS A 35 62.982 11.837 -0.730 1.00 0.83 N ATOM 525 CA CYS A 35 63.524 10.626 -0.050 1.00 0.79 C ATOM 526 C CYS A 35 62.786 9.375 -0.536 1.00 0.72 C ATOM 527 O CYS A 35 61.782 9.460 -1.214 1.00 0.75 O ATOM 528 CB CYS A 35 63.266 10.859 1.438 1.00 0.83 C ATOM 529 SG CYS A 35 64.716 11.642 2.186 1.00 1.87 S ATOM 0 H CYS A 35 62.019 12.074 -0.492 1.00 0.83 H new ATOM 0 HA CYS A 35 64.583 10.472 -0.259 1.00 0.79 H new ATOM 0 HB2 CYS A 35 62.388 11.492 1.571 1.00 0.83 H new ATOM 0 HB3 CYS A 35 63.054 9.912 1.934 1.00 0.83 H new ATOM 0 HG CYS A 35 64.553 12.932 2.202 1.00 1.87 H new ATOM 535 N ILE A 36 63.277 8.215 -0.195 1.00 0.68 N ATOM 536 CA ILE A 36 62.603 6.960 -0.641 1.00 0.69 C ATOM 537 C ILE A 36 61.842 6.329 0.531 1.00 0.78 C ATOM 538 O ILE A 36 62.268 5.347 1.104 1.00 0.91 O ATOM 539 CB ILE A 36 63.731 6.032 -1.110 1.00 0.66 C ATOM 540 CG1 ILE A 36 64.828 6.848 -1.803 1.00 0.65 C ATOM 541 CG2 ILE A 36 63.171 5.009 -2.100 1.00 0.65 C ATOM 542 CD1 ILE A 36 65.899 5.902 -2.349 1.00 0.76 C ATOM 0 H ILE A 36 64.114 8.081 0.372 1.00 0.68 H new ATOM 0 HA ILE A 36 61.879 7.144 -1.435 1.00 0.69 H new ATOM 0 HB ILE A 36 64.152 5.521 -0.244 1.00 0.66 H new ATOM 0 HG12 ILE A 36 64.400 7.437 -2.614 1.00 0.65 H new ATOM 0 HG13 ILE A 36 65.273 7.551 -1.099 1.00 0.65 H new ATOM 0 HG21 ILE A 36 63.972 4.349 -2.434 1.00 0.65 H new ATOM 0 HG22 ILE A 36 62.394 4.419 -1.613 1.00 0.65 H new ATOM 0 HG23 ILE A 36 62.747 5.529 -2.959 1.00 0.65 H new ATOM 0 HD11 ILE A 36 66.679 6.482 -2.842 1.00 0.76 H new ATOM 0 HD12 ILE A 36 66.334 5.332 -1.528 1.00 0.76 H new ATOM 0 HD13 ILE A 36 65.448 5.217 -3.067 1.00 0.76 H new ATOM 554 N SER A 37 60.717 6.888 0.889 1.00 0.79 N ATOM 555 CA SER A 37 59.928 6.323 2.024 1.00 0.91 C ATOM 556 C SER A 37 59.710 4.821 1.823 1.00 0.85 C ATOM 557 O SER A 37 59.435 4.364 0.731 1.00 0.92 O ATOM 558 CB SER A 37 58.589 7.066 1.990 1.00 1.09 C ATOM 559 OG SER A 37 58.690 8.184 1.117 1.00 1.94 O ATOM 0 H SER A 37 60.310 7.711 0.445 1.00 0.79 H new ATOM 0 HA SER A 37 60.438 6.446 2.979 1.00 0.91 H new ATOM 0 HB2 SER A 37 57.798 6.397 1.651 1.00 1.09 H new ATOM 0 HB3 SER A 37 58.319 7.397 2.993 1.00 1.09 H new ATOM 0 HG SER A 37 58.137 8.030 0.323 1.00 1.94 H new ATOM 565 N THR A 38 59.831 4.048 2.869 1.00 0.88 N ATOM 566 CA THR A 38 59.630 2.575 2.733 1.00 1.02 C ATOM 567 C THR A 38 58.358 2.290 1.931 1.00 1.13 C ATOM 568 O THR A 38 58.277 1.322 1.202 1.00 1.48 O ATOM 569 CB THR A 38 59.493 2.057 4.164 1.00 1.12 C ATOM 570 OG1 THR A 38 59.301 0.649 4.142 1.00 1.47 O ATOM 571 CG2 THR A 38 58.294 2.727 4.833 1.00 1.25 C ATOM 0 H THR A 38 60.060 4.371 3.809 1.00 0.88 H new ATOM 0 HA THR A 38 60.453 2.092 2.206 1.00 1.02 H new ATOM 0 HB THR A 38 60.398 2.289 4.725 1.00 1.12 H new ATOM 0 HG1 THR A 38 59.215 0.316 5.060 1.00 1.47 H new ATOM 0 HG21 THR A 38 58.194 2.359 5.854 1.00 1.25 H new ATOM 0 HG22 THR A 38 58.443 3.807 4.849 1.00 1.25 H new ATOM 0 HG23 THR A 38 57.388 2.494 4.273 1.00 1.25 H new ATOM 579 N LYS A 39 57.366 3.128 2.058 1.00 1.09 N ATOM 580 CA LYS A 39 56.102 2.904 1.298 1.00 1.33 C ATOM 581 C LYS A 39 56.415 2.651 -0.178 1.00 1.20 C ATOM 582 O LYS A 39 55.808 1.813 -0.817 1.00 1.45 O ATOM 583 CB LYS A 39 55.310 4.203 1.460 1.00 1.57 C ATOM 584 CG LYS A 39 54.461 4.128 2.730 1.00 2.27 C ATOM 585 CD LYS A 39 55.026 5.088 3.778 1.00 2.86 C ATOM 586 CE LYS A 39 53.905 5.541 4.714 1.00 3.52 C ATOM 587 NZ LYS A 39 54.577 5.827 6.011 1.00 4.37 N ATOM 0 H LYS A 39 57.375 3.956 2.653 1.00 1.09 H new ATOM 0 HA LYS A 39 55.547 2.039 1.661 1.00 1.33 H new ATOM 0 HB2 LYS A 39 55.991 5.052 1.515 1.00 1.57 H new ATOM 0 HB3 LYS A 39 54.671 4.362 0.592 1.00 1.57 H new ATOM 0 HG2 LYS A 39 53.426 4.387 2.504 1.00 2.27 H new ATOM 0 HG3 LYS A 39 54.458 3.110 3.118 1.00 2.27 H new ATOM 0 HD2 LYS A 39 55.814 4.597 4.349 1.00 2.86 H new ATOM 0 HD3 LYS A 39 55.477 5.952 3.289 1.00 2.86 H new ATOM 0 HE2 LYS A 39 53.402 6.427 4.327 1.00 3.52 H new ATOM 0 HE3 LYS A 39 53.146 4.766 4.825 1.00 3.52 H new ATOM 0 HZ1 LYS A 39 53.871 6.144 6.705 1.00 4.37 H new ATOM 0 HZ2 LYS A 39 55.042 4.964 6.359 1.00 4.37 H new ATOM 0 HZ3 LYS A 39 55.289 6.573 5.876 1.00 4.37 H new ATOM 601 N GLU A 40 57.359 3.368 -0.725 1.00 0.96 N ATOM 602 CA GLU A 40 57.711 3.169 -2.159 1.00 0.95 C ATOM 603 C GLU A 40 58.870 2.176 -2.287 1.00 0.84 C ATOM 604 O GLU A 40 59.561 2.141 -3.285 1.00 0.95 O ATOM 605 CB GLU A 40 58.135 4.550 -2.658 1.00 1.08 C ATOM 606 CG GLU A 40 56.935 5.499 -2.608 1.00 1.33 C ATOM 607 CD GLU A 40 57.398 6.882 -2.147 1.00 1.85 C ATOM 608 OE1 GLU A 40 57.784 7.669 -2.995 1.00 1.99 O ATOM 609 OE2 GLU A 40 57.358 7.130 -0.952 1.00 2.70 O ATOM 0 H GLU A 40 57.901 4.083 -0.240 1.00 0.96 H new ATOM 0 HA GLU A 40 56.879 2.764 -2.735 1.00 0.95 H new ATOM 0 HB2 GLU A 40 58.946 4.938 -2.042 1.00 1.08 H new ATOM 0 HB3 GLU A 40 58.515 4.480 -3.677 1.00 1.08 H new ATOM 0 HG2 GLU A 40 56.471 5.568 -3.592 1.00 1.33 H new ATOM 0 HG3 GLU A 40 56.179 5.111 -1.926 1.00 1.33 H new ATOM 616 N LEU A 41 59.085 1.370 -1.286 1.00 0.81 N ATOM 617 CA LEU A 41 60.198 0.382 -1.353 1.00 0.75 C ATOM 618 C LEU A 41 59.665 -0.983 -1.799 1.00 0.77 C ATOM 619 O LEU A 41 60.326 -1.718 -2.505 1.00 0.77 O ATOM 620 CB LEU A 41 60.746 0.308 0.074 1.00 0.82 C ATOM 621 CG LEU A 41 62.252 0.042 0.040 1.00 0.89 C ATOM 622 CD1 LEU A 41 62.512 -1.354 -0.527 1.00 1.10 C ATOM 623 CD2 LEU A 41 62.937 1.088 -0.844 1.00 1.20 C ATOM 0 H LEU A 41 58.539 1.352 -0.425 1.00 0.81 H new ATOM 0 HA LEU A 41 60.967 0.670 -2.069 1.00 0.75 H new ATOM 0 HB2 LEU A 41 60.545 1.242 0.599 1.00 0.82 H new ATOM 0 HB3 LEU A 41 60.240 -0.484 0.626 1.00 0.82 H new ATOM 0 HG LEU A 41 62.653 0.103 1.052 1.00 0.89 H new ATOM 0 HD11 LEU A 41 63.585 -1.543 -0.551 1.00 1.10 H new ATOM 0 HD12 LEU A 41 62.026 -2.099 0.103 1.00 1.10 H new ATOM 0 HD13 LEU A 41 62.110 -1.417 -1.538 1.00 1.10 H new ATOM 0 HD21 LEU A 41 64.010 0.898 -0.868 1.00 1.20 H new ATOM 0 HD22 LEU A 41 62.535 1.029 -1.856 1.00 1.20 H new ATOM 0 HD23 LEU A 41 62.754 2.083 -0.439 1.00 1.20 H new ATOM 635 N GLY A 42 58.473 -1.323 -1.394 1.00 0.88 N ATOM 636 CA GLY A 42 57.898 -2.637 -1.796 1.00 1.02 C ATOM 637 C GLY A 42 57.785 -2.701 -3.321 1.00 0.99 C ATOM 638 O GLY A 42 58.435 -3.498 -3.968 1.00 1.11 O ATOM 0 H GLY A 42 57.873 -0.748 -0.803 1.00 0.88 H new ATOM 0 HA2 GLY A 42 58.529 -3.448 -1.433 1.00 1.02 H new ATOM 0 HA3 GLY A 42 56.916 -2.770 -1.342 1.00 1.02 H new ATOM 642 N LYS A 43 56.966 -1.866 -3.900 1.00 0.91 N ATOM 643 CA LYS A 43 56.816 -1.879 -5.383 1.00 1.00 C ATOM 644 C LYS A 43 58.178 -1.671 -6.050 1.00 0.84 C ATOM 645 O LYS A 43 58.437 -2.168 -7.128 1.00 0.89 O ATOM 646 CB LYS A 43 55.878 -0.713 -5.698 1.00 1.12 C ATOM 647 CG LYS A 43 54.441 -1.102 -5.340 1.00 1.32 C ATOM 648 CD LYS A 43 53.498 -0.652 -6.457 1.00 1.85 C ATOM 649 CE LYS A 43 52.483 -1.761 -6.746 1.00 2.24 C ATOM 650 NZ LYS A 43 51.554 -1.176 -7.754 1.00 2.80 N ATOM 0 H LYS A 43 56.395 -1.176 -3.411 1.00 0.91 H new ATOM 0 HA LYS A 43 56.422 -2.826 -5.752 1.00 1.00 H new ATOM 0 HB2 LYS A 43 56.178 0.171 -5.135 1.00 1.12 H new ATOM 0 HB3 LYS A 43 55.944 -0.455 -6.755 1.00 1.12 H new ATOM 0 HG2 LYS A 43 54.369 -2.181 -5.201 1.00 1.32 H new ATOM 0 HG3 LYS A 43 54.152 -0.639 -4.397 1.00 1.32 H new ATOM 0 HD2 LYS A 43 52.981 0.262 -6.165 1.00 1.85 H new ATOM 0 HD3 LYS A 43 54.067 -0.422 -7.357 1.00 1.85 H new ATOM 0 HE2 LYS A 43 52.973 -2.655 -7.132 1.00 2.24 H new ATOM 0 HE3 LYS A 43 51.951 -2.055 -5.841 1.00 2.24 H new ATOM 0 HZ1 LYS A 43 50.827 -1.877 -8.004 1.00 2.80 H new ATOM 0 HZ2 LYS A 43 51.097 -0.331 -7.356 1.00 2.80 H new ATOM 0 HZ3 LYS A 43 52.088 -0.912 -8.606 1.00 2.80 H new ATOM 664 N VAL A 44 59.053 -0.942 -5.412 1.00 0.75 N ATOM 665 CA VAL A 44 60.400 -0.704 -6.003 1.00 0.68 C ATOM 666 C VAL A 44 61.243 -1.979 -5.903 1.00 0.68 C ATOM 667 O VAL A 44 61.726 -2.497 -6.890 1.00 0.76 O ATOM 668 CB VAL A 44 61.007 0.419 -5.155 1.00 0.72 C ATOM 669 CG1 VAL A 44 62.535 0.398 -5.270 1.00 1.10 C ATOM 670 CG2 VAL A 44 60.482 1.765 -5.654 1.00 1.70 C ATOM 0 H VAL A 44 58.893 -0.501 -4.506 1.00 0.75 H new ATOM 0 HA VAL A 44 60.356 -0.434 -7.058 1.00 0.68 H new ATOM 0 HB VAL A 44 60.726 0.273 -4.112 1.00 0.72 H new ATOM 0 HG11 VAL A 44 62.957 1.200 -4.664 1.00 1.10 H new ATOM 0 HG12 VAL A 44 62.913 -0.561 -4.917 1.00 1.10 H new ATOM 0 HG13 VAL A 44 62.823 0.540 -6.311 1.00 1.10 H new ATOM 0 HG21 VAL A 44 60.911 2.568 -5.054 1.00 1.70 H new ATOM 0 HG22 VAL A 44 60.765 1.901 -6.698 1.00 1.70 H new ATOM 0 HG23 VAL A 44 59.396 1.787 -5.566 1.00 1.70 H new ATOM 680 N MET A 45 61.419 -2.486 -4.716 1.00 0.79 N ATOM 681 CA MET A 45 62.228 -3.726 -4.546 1.00 0.99 C ATOM 682 C MET A 45 61.756 -4.802 -5.528 1.00 1.03 C ATOM 683 O MET A 45 62.528 -5.620 -5.987 1.00 1.16 O ATOM 684 CB MET A 45 61.974 -4.171 -3.105 1.00 1.26 C ATOM 685 CG MET A 45 63.127 -3.705 -2.214 1.00 1.54 C ATOM 686 SD MET A 45 64.445 -4.947 -2.234 1.00 2.11 S ATOM 687 CE MET A 45 65.838 -3.801 -2.094 1.00 1.74 C ATOM 0 H MET A 45 61.038 -2.096 -3.854 1.00 0.79 H new ATOM 0 HA MET A 45 63.287 -3.558 -4.741 1.00 0.99 H new ATOM 0 HB2 MET A 45 61.032 -3.755 -2.746 1.00 1.26 H new ATOM 0 HB3 MET A 45 61.881 -5.256 -3.060 1.00 1.26 H new ATOM 0 HG2 MET A 45 63.510 -2.747 -2.567 1.00 1.54 H new ATOM 0 HG3 MET A 45 62.774 -3.551 -1.195 1.00 1.54 H new ATOM 0 HE1 MET A 45 66.773 -4.351 -2.194 1.00 1.74 H new ATOM 0 HE2 MET A 45 65.772 -3.050 -2.882 1.00 1.74 H new ATOM 0 HE3 MET A 45 65.809 -3.310 -1.121 1.00 1.74 H new ATOM 697 N ARG A 46 60.491 -4.808 -5.853 1.00 1.05 N ATOM 698 CA ARG A 46 59.971 -5.831 -6.805 1.00 1.22 C ATOM 699 C ARG A 46 60.607 -5.643 -8.185 1.00 1.26 C ATOM 700 O ARG A 46 61.065 -6.585 -8.801 1.00 1.51 O ATOM 701 CB ARG A 46 58.463 -5.585 -6.872 1.00 1.28 C ATOM 702 CG ARG A 46 57.759 -6.429 -5.807 1.00 1.46 C ATOM 703 CD ARG A 46 56.243 -6.264 -5.941 1.00 1.98 C ATOM 704 NE ARG A 46 55.662 -7.377 -5.138 1.00 2.34 N ATOM 705 CZ ARG A 46 54.944 -7.115 -4.081 1.00 2.82 C ATOM 706 NH1 ARG A 46 55.527 -6.794 -2.958 1.00 3.34 N ATOM 707 NH2 ARG A 46 53.641 -7.176 -4.146 1.00 3.26 N ATOM 0 H ARG A 46 59.796 -4.150 -5.501 1.00 1.05 H new ATOM 0 HA ARG A 46 60.203 -6.846 -6.484 1.00 1.22 H new ATOM 0 HB2 ARG A 46 58.249 -4.528 -6.713 1.00 1.28 H new ATOM 0 HB3 ARG A 46 58.086 -5.841 -7.862 1.00 1.28 H new ATOM 0 HG2 ARG A 46 58.032 -7.478 -5.921 1.00 1.46 H new ATOM 0 HG3 ARG A 46 58.082 -6.121 -4.812 1.00 1.46 H new ATOM 0 HD2 ARG A 46 55.917 -5.294 -5.565 1.00 1.98 H new ATOM 0 HD3 ARG A 46 55.930 -6.324 -6.983 1.00 1.98 H new ATOM 0 HE ARG A 46 55.826 -8.345 -5.415 1.00 2.34 H new ATOM 0 HH11 ARG A 46 56.545 -6.748 -2.907 1.00 3.34 H new ATOM 0 HH12 ARG A 46 54.965 -6.589 -2.132 1.00 3.34 H new ATOM 0 HH21 ARG A 46 53.185 -7.428 -5.023 1.00 3.26 H new ATOM 0 HH22 ARG A 46 53.079 -6.971 -3.320 1.00 3.26 H new ATOM 721 N MET A 47 60.642 -4.434 -8.675 1.00 1.11 N ATOM 722 CA MET A 47 61.252 -4.194 -10.016 1.00 1.26 C ATOM 723 C MET A 47 62.775 -4.104 -9.894 1.00 1.19 C ATOM 724 O MET A 47 63.504 -4.500 -10.782 1.00 1.31 O ATOM 725 CB MET A 47 60.667 -2.862 -10.492 1.00 1.28 C ATOM 726 CG MET A 47 61.299 -1.710 -9.708 1.00 1.46 C ATOM 727 SD MET A 47 60.831 -0.136 -10.470 1.00 1.99 S ATOM 728 CE MET A 47 62.403 0.184 -11.309 1.00 2.19 C ATOM 0 H MET A 47 60.276 -3.604 -8.208 1.00 1.11 H new ATOM 0 HA MET A 47 61.037 -5.001 -10.717 1.00 1.26 H new ATOM 0 HB2 MET A 47 60.852 -2.733 -11.558 1.00 1.28 H new ATOM 0 HB3 MET A 47 59.586 -2.859 -10.353 1.00 1.28 H new ATOM 0 HG2 MET A 47 60.967 -1.737 -8.670 1.00 1.46 H new ATOM 0 HG3 MET A 47 62.384 -1.814 -9.699 1.00 1.46 H new ATOM 0 HE1 MET A 47 62.339 1.126 -11.854 1.00 2.19 H new ATOM 0 HE2 MET A 47 63.203 0.245 -10.571 1.00 2.19 H new ATOM 0 HE3 MET A 47 62.614 -0.626 -12.008 1.00 2.19 H new ATOM 738 N LEU A 48 63.263 -3.589 -8.798 1.00 1.09 N ATOM 739 CA LEU A 48 64.738 -3.479 -8.620 1.00 1.18 C ATOM 740 C LEU A 48 65.394 -4.847 -8.823 1.00 1.51 C ATOM 741 O LEU A 48 66.550 -4.945 -9.185 1.00 1.89 O ATOM 742 CB LEU A 48 64.928 -3.003 -7.180 1.00 1.18 C ATOM 743 CG LEU A 48 65.373 -1.541 -7.180 1.00 1.35 C ATOM 744 CD1 LEU A 48 65.422 -1.021 -5.742 1.00 2.05 C ATOM 745 CD2 LEU A 48 66.764 -1.433 -7.808 1.00 1.70 C ATOM 0 H LEU A 48 62.704 -3.240 -8.019 1.00 1.09 H new ATOM 0 HA LEU A 48 65.193 -2.796 -9.338 1.00 1.18 H new ATOM 0 HB2 LEU A 48 63.996 -3.110 -6.624 1.00 1.18 H new ATOM 0 HB3 LEU A 48 65.672 -3.621 -6.677 1.00 1.18 H new ATOM 0 HG LEU A 48 64.665 -0.946 -7.757 1.00 1.35 H new ATOM 0 HD11 LEU A 48 65.739 0.022 -5.743 1.00 2.05 H new ATOM 0 HD12 LEU A 48 64.432 -1.098 -5.293 1.00 2.05 H new ATOM 0 HD13 LEU A 48 66.130 -1.615 -5.164 1.00 2.05 H new ATOM 0 HD21 LEU A 48 67.083 -0.391 -7.809 1.00 1.70 H new ATOM 0 HD22 LEU A 48 67.471 -2.028 -7.231 1.00 1.70 H new ATOM 0 HD23 LEU A 48 66.730 -1.803 -8.833 1.00 1.70 H new ATOM 757 N GLY A 49 64.663 -5.903 -8.591 1.00 1.56 N ATOM 758 CA GLY A 49 65.240 -7.266 -8.767 1.00 1.97 C ATOM 759 C GLY A 49 65.226 -8.003 -7.428 1.00 1.69 C ATOM 760 O GLY A 49 65.990 -8.921 -7.205 1.00 1.87 O ATOM 0 H GLY A 49 63.690 -5.881 -8.287 1.00 1.56 H new ATOM 0 HA2 GLY A 49 64.665 -7.823 -9.507 1.00 1.97 H new ATOM 0 HA3 GLY A 49 66.260 -7.195 -9.144 1.00 1.97 H new ATOM 764 N GLN A 50 64.363 -7.608 -6.531 1.00 1.38 N ATOM 765 CA GLN A 50 64.301 -8.286 -5.204 1.00 1.26 C ATOM 766 C GLN A 50 62.861 -8.698 -4.889 1.00 1.19 C ATOM 767 O GLN A 50 61.955 -8.462 -5.662 1.00 1.25 O ATOM 768 CB GLN A 50 64.794 -7.241 -4.204 1.00 1.39 C ATOM 769 CG GLN A 50 66.265 -6.923 -4.480 1.00 1.69 C ATOM 770 CD GLN A 50 67.146 -7.670 -3.478 1.00 2.12 C ATOM 771 OE1 GLN A 50 66.652 -8.245 -2.528 1.00 2.58 O ATOM 772 NE2 GLN A 50 68.440 -7.687 -3.650 1.00 2.76 N ATOM 0 H GLN A 50 63.698 -6.845 -6.660 1.00 1.38 H new ATOM 0 HA GLN A 50 64.903 -9.194 -5.173 1.00 1.26 H new ATOM 0 HB2 GLN A 50 64.194 -6.335 -4.284 1.00 1.39 H new ATOM 0 HB3 GLN A 50 64.676 -7.613 -3.186 1.00 1.39 H new ATOM 0 HG2 GLN A 50 66.526 -7.214 -5.497 1.00 1.69 H new ATOM 0 HG3 GLN A 50 66.437 -5.849 -4.402 1.00 1.69 H new ATOM 0 HE21 GLN A 50 68.855 -7.205 -4.447 1.00 2.76 H new ATOM 0 HE22 GLN A 50 69.036 -8.183 -2.987 1.00 2.76 H new ATOM 781 N ASN A 51 62.642 -9.315 -3.758 1.00 1.22 N ATOM 782 CA ASN A 51 61.260 -9.741 -3.399 1.00 1.29 C ATOM 783 C ASN A 51 61.070 -9.717 -1.880 1.00 1.25 C ATOM 784 O ASN A 51 60.838 -10.739 -1.266 1.00 1.41 O ATOM 785 CB ASN A 51 61.136 -11.169 -3.932 1.00 1.54 C ATOM 786 CG ASN A 51 59.663 -11.493 -4.188 1.00 1.88 C ATOM 787 OD1 ASN A 51 58.806 -10.645 -4.033 1.00 2.25 O ATOM 788 ND2 ASN A 51 59.329 -12.694 -4.575 1.00 2.57 N ATOM 0 H ASN A 51 63.360 -9.541 -3.069 1.00 1.22 H new ATOM 0 HA ASN A 51 60.504 -9.079 -3.821 1.00 1.29 H new ATOM 0 HB2 ASN A 51 61.708 -11.275 -4.854 1.00 1.54 H new ATOM 0 HB3 ASN A 51 61.555 -11.874 -3.214 1.00 1.54 H new ATOM 0 HD21 ASN A 51 58.349 -12.920 -4.747 1.00 2.57 H new ATOM 0 HD22 ASN A 51 60.048 -13.406 -4.705 1.00 2.57 H new ATOM 795 N PRO A 52 61.172 -8.540 -1.325 1.00 1.15 N ATOM 796 CA PRO A 52 61.005 -8.368 0.139 1.00 1.20 C ATOM 797 C PRO A 52 59.535 -8.545 0.530 1.00 1.33 C ATOM 798 O PRO A 52 58.644 -8.389 -0.283 1.00 1.45 O ATOM 799 CB PRO A 52 61.470 -6.936 0.386 1.00 1.19 C ATOM 800 CG PRO A 52 61.279 -6.235 -0.922 1.00 1.20 C ATOM 801 CD PRO A 52 61.449 -7.271 -2.004 1.00 1.14 C ATOM 0 HA PRO A 52 61.564 -9.097 0.726 1.00 1.20 H new ATOM 0 HB2 PRO A 52 60.887 -6.463 1.176 1.00 1.19 H new ATOM 0 HB3 PRO A 52 62.514 -6.909 0.700 1.00 1.19 H new ATOM 0 HG2 PRO A 52 60.290 -5.780 -0.975 1.00 1.20 H new ATOM 0 HG3 PRO A 52 62.006 -5.432 -1.039 1.00 1.20 H new ATOM 0 HD2 PRO A 52 60.759 -7.102 -2.831 1.00 1.14 H new ATOM 0 HD3 PRO A 52 62.456 -7.252 -2.420 1.00 1.14 H new ATOM 809 N THR A 53 59.273 -8.874 1.765 1.00 1.39 N ATOM 810 CA THR A 53 57.859 -9.064 2.202 1.00 1.58 C ATOM 811 C THR A 53 57.250 -7.727 2.629 1.00 1.47 C ATOM 812 O THR A 53 57.927 -6.719 2.674 1.00 1.27 O ATOM 813 CB THR A 53 57.936 -10.024 3.392 1.00 1.77 C ATOM 814 OG1 THR A 53 59.270 -10.068 3.879 1.00 1.69 O ATOM 815 CG2 THR A 53 57.506 -11.424 2.949 1.00 1.97 C ATOM 0 H THR A 53 59.975 -9.020 2.490 1.00 1.39 H new ATOM 0 HA THR A 53 57.231 -9.456 1.402 1.00 1.58 H new ATOM 0 HB THR A 53 57.272 -9.676 4.183 1.00 1.77 H new ATOM 0 HG1 THR A 53 59.320 -10.681 4.642 1.00 1.69 H new ATOM 0 HG21 THR A 53 57.561 -12.107 3.797 1.00 1.97 H new ATOM 0 HG22 THR A 53 56.482 -11.389 2.577 1.00 1.97 H new ATOM 0 HG23 THR A 53 58.168 -11.774 2.157 1.00 1.97 H new ATOM 823 N PRO A 54 55.981 -7.769 2.930 1.00 1.64 N ATOM 824 CA PRO A 54 55.256 -6.546 3.362 1.00 1.63 C ATOM 825 C PRO A 54 55.689 -6.139 4.774 1.00 1.55 C ATOM 826 O PRO A 54 55.701 -4.974 5.118 1.00 1.47 O ATOM 827 CB PRO A 54 53.791 -6.973 3.340 1.00 1.92 C ATOM 828 CG PRO A 54 53.819 -8.459 3.509 1.00 2.08 C ATOM 829 CD PRO A 54 55.108 -8.947 2.900 1.00 1.93 C ATOM 0 HA PRO A 54 55.451 -5.683 2.726 1.00 1.63 H new ATOM 0 HB2 PRO A 54 53.228 -6.495 4.142 1.00 1.92 H new ATOM 0 HB3 PRO A 54 53.312 -6.691 2.402 1.00 1.92 H new ATOM 0 HG2 PRO A 54 53.764 -8.728 4.564 1.00 2.08 H new ATOM 0 HG3 PRO A 54 52.962 -8.919 3.018 1.00 2.08 H new ATOM 0 HD2 PRO A 54 55.532 -9.773 3.471 1.00 1.93 H new ATOM 0 HD3 PRO A 54 54.958 -9.307 1.882 1.00 1.93 H new ATOM 837 N GLU A 55 56.044 -7.091 5.592 1.00 1.61 N ATOM 838 CA GLU A 55 56.476 -6.760 6.981 1.00 1.58 C ATOM 839 C GLU A 55 57.957 -6.371 6.996 1.00 1.42 C ATOM 840 O GLU A 55 58.323 -5.297 7.429 1.00 1.36 O ATOM 841 CB GLU A 55 56.253 -8.046 7.779 1.00 1.74 C ATOM 842 CG GLU A 55 54.943 -7.943 8.561 1.00 2.16 C ATOM 843 CD GLU A 55 54.833 -9.124 9.528 1.00 2.56 C ATOM 844 OE1 GLU A 55 55.865 -9.590 9.983 1.00 3.10 O ATOM 845 OE2 GLU A 55 53.719 -9.543 9.797 1.00 2.83 O ATOM 0 H GLU A 55 56.054 -8.084 5.360 1.00 1.61 H new ATOM 0 HA GLU A 55 55.922 -5.918 7.397 1.00 1.58 H new ATOM 0 HB2 GLU A 55 56.220 -8.903 7.106 1.00 1.74 H new ATOM 0 HB3 GLU A 55 57.085 -8.210 8.464 1.00 1.74 H new ATOM 0 HG2 GLU A 55 54.909 -7.003 9.112 1.00 2.16 H new ATOM 0 HG3 GLU A 55 54.096 -7.941 7.875 1.00 2.16 H new ATOM 852 N GLU A 56 58.812 -7.240 6.530 1.00 1.38 N ATOM 853 CA GLU A 56 60.269 -6.928 6.520 1.00 1.26 C ATOM 854 C GLU A 56 60.518 -5.550 5.897 1.00 1.14 C ATOM 855 O GLU A 56 61.445 -4.853 6.260 1.00 1.07 O ATOM 856 CB GLU A 56 60.901 -8.025 5.663 1.00 1.32 C ATOM 857 CG GLU A 56 61.313 -9.197 6.554 1.00 2.10 C ATOM 858 CD GLU A 56 62.543 -9.885 5.960 1.00 2.79 C ATOM 859 OE1 GLU A 56 63.587 -9.254 5.916 1.00 3.18 O ATOM 860 OE2 GLU A 56 62.422 -11.031 5.558 1.00 3.40 O ATOM 0 H GLU A 56 58.563 -8.155 6.155 1.00 1.38 H new ATOM 0 HA GLU A 56 60.690 -6.899 7.525 1.00 1.26 H new ATOM 0 HB2 GLU A 56 60.193 -8.362 4.905 1.00 1.32 H new ATOM 0 HB3 GLU A 56 61.770 -7.633 5.135 1.00 1.32 H new ATOM 0 HG2 GLU A 56 61.533 -8.842 7.561 1.00 2.10 H new ATOM 0 HG3 GLU A 56 60.492 -9.908 6.639 1.00 2.10 H new ATOM 867 N LEU A 57 59.702 -5.155 4.960 1.00 1.17 N ATOM 868 CA LEU A 57 59.898 -3.825 4.312 1.00 1.13 C ATOM 869 C LEU A 57 60.202 -2.756 5.365 1.00 1.06 C ATOM 870 O LEU A 57 61.264 -2.164 5.373 1.00 1.02 O ATOM 871 CB LEU A 57 58.572 -3.526 3.612 1.00 1.24 C ATOM 872 CG LEU A 57 58.739 -3.711 2.104 1.00 1.41 C ATOM 873 CD1 LEU A 57 57.398 -4.108 1.486 1.00 1.93 C ATOM 874 CD2 LEU A 57 59.216 -2.398 1.479 1.00 1.87 C ATOM 0 H LEU A 57 58.908 -5.694 4.614 1.00 1.17 H new ATOM 0 HA LEU A 57 60.737 -3.828 3.616 1.00 1.13 H new ATOM 0 HB2 LEU A 57 57.793 -4.190 3.987 1.00 1.24 H new ATOM 0 HB3 LEU A 57 58.255 -2.507 3.831 1.00 1.24 H new ATOM 0 HG LEU A 57 59.473 -4.494 1.915 1.00 1.41 H new ATOM 0 HD11 LEU A 57 57.518 -4.240 0.411 1.00 1.93 H new ATOM 0 HD12 LEU A 57 57.055 -5.042 1.930 1.00 1.93 H new ATOM 0 HD13 LEU A 57 56.664 -3.325 1.676 1.00 1.93 H new ATOM 0 HD21 LEU A 57 59.335 -2.529 0.404 1.00 1.87 H new ATOM 0 HD22 LEU A 57 58.481 -1.616 1.670 1.00 1.87 H new ATOM 0 HD23 LEU A 57 60.172 -2.112 1.918 1.00 1.87 H new ATOM 886 N GLN A 58 59.279 -2.497 6.251 1.00 1.09 N ATOM 887 CA GLN A 58 59.518 -1.460 7.297 1.00 1.08 C ATOM 888 C GLN A 58 60.420 -2.013 8.404 1.00 1.04 C ATOM 889 O GLN A 58 61.213 -1.299 8.985 1.00 1.05 O ATOM 890 CB GLN A 58 58.134 -1.129 7.852 1.00 1.15 C ATOM 891 CG GLN A 58 58.190 0.207 8.597 1.00 1.39 C ATOM 892 CD GLN A 58 59.165 0.097 9.771 1.00 1.62 C ATOM 893 OE1 GLN A 58 58.949 -0.673 10.686 1.00 2.20 O ATOM 894 NE2 GLN A 58 60.237 0.841 9.785 1.00 1.88 N ATOM 0 H GLN A 58 58.370 -2.958 6.296 1.00 1.09 H new ATOM 0 HA GLN A 58 60.018 -0.580 6.893 1.00 1.08 H new ATOM 0 HB2 GLN A 58 57.408 -1.075 7.041 1.00 1.15 H new ATOM 0 HB3 GLN A 58 57.802 -1.919 8.525 1.00 1.15 H new ATOM 0 HG2 GLN A 58 58.508 1.000 7.920 1.00 1.39 H new ATOM 0 HG3 GLN A 58 57.197 0.475 8.959 1.00 1.39 H new ATOM 0 HE21 GLN A 58 60.419 1.488 9.017 1.00 1.88 H new ATOM 0 HE22 GLN A 58 60.893 0.776 10.564 1.00 1.88 H new ATOM 903 N GLU A 59 60.303 -3.276 8.704 1.00 1.07 N ATOM 904 CA GLU A 59 61.152 -3.868 9.778 1.00 1.09 C ATOM 905 C GLU A 59 62.629 -3.813 9.377 1.00 1.07 C ATOM 906 O GLU A 59 63.508 -3.782 10.215 1.00 1.08 O ATOM 907 CB GLU A 59 60.682 -5.318 9.900 1.00 1.17 C ATOM 908 CG GLU A 59 60.632 -5.715 11.376 1.00 1.28 C ATOM 909 CD GLU A 59 61.008 -7.191 11.521 1.00 1.84 C ATOM 910 OE1 GLU A 59 60.115 -8.020 11.452 1.00 2.18 O ATOM 911 OE2 GLU A 59 62.183 -7.469 11.698 1.00 2.48 O ATOM 0 H GLU A 59 59.657 -3.924 8.253 1.00 1.07 H new ATOM 0 HA GLU A 59 61.060 -3.329 10.721 1.00 1.09 H new ATOM 0 HB2 GLU A 59 59.696 -5.431 9.448 1.00 1.17 H new ATOM 0 HB3 GLU A 59 61.359 -5.978 9.358 1.00 1.17 H new ATOM 0 HG2 GLU A 59 61.318 -5.096 11.953 1.00 1.28 H new ATOM 0 HG3 GLU A 59 59.633 -5.542 11.776 1.00 1.28 H new ATOM 918 N MET A 60 62.909 -3.799 8.102 1.00 1.08 N ATOM 919 CA MET A 60 64.329 -3.747 7.650 1.00 1.09 C ATOM 920 C MET A 60 64.872 -2.319 7.769 1.00 1.10 C ATOM 921 O MET A 60 66.061 -2.107 7.902 1.00 1.47 O ATOM 922 CB MET A 60 64.296 -4.189 6.186 1.00 1.09 C ATOM 923 CG MET A 60 65.722 -4.443 5.694 1.00 1.42 C ATOM 924 SD MET A 60 65.910 -6.192 5.264 1.00 1.89 S ATOM 925 CE MET A 60 66.305 -6.792 6.925 1.00 1.71 C ATOM 0 H MET A 60 62.216 -3.821 7.354 1.00 1.08 H new ATOM 0 HA MET A 60 64.977 -4.383 8.253 1.00 1.09 H new ATOM 0 HB2 MET A 60 63.698 -5.095 6.082 1.00 1.09 H new ATOM 0 HB3 MET A 60 63.821 -3.422 5.575 1.00 1.09 H new ATOM 0 HG2 MET A 60 65.935 -3.819 4.826 1.00 1.42 H new ATOM 0 HG3 MET A 60 66.439 -4.169 6.468 1.00 1.42 H new ATOM 0 HE1 MET A 60 66.481 -7.867 6.891 1.00 1.71 H new ATOM 0 HE2 MET A 60 67.200 -6.289 7.290 1.00 1.71 H new ATOM 0 HE3 MET A 60 65.472 -6.582 7.595 1.00 1.71 H new ATOM 935 N ILE A 61 64.011 -1.339 7.722 1.00 0.91 N ATOM 936 CA ILE A 61 64.481 0.072 7.834 1.00 0.95 C ATOM 937 C ILE A 61 64.273 0.585 9.262 1.00 0.94 C ATOM 938 O ILE A 61 64.574 1.720 9.575 1.00 1.06 O ATOM 939 CB ILE A 61 63.618 0.859 6.848 1.00 1.03 C ATOM 940 CG1 ILE A 61 63.589 0.129 5.503 1.00 1.35 C ATOM 941 CG2 ILE A 61 64.207 2.257 6.654 1.00 1.55 C ATOM 942 CD1 ILE A 61 62.698 0.896 4.524 1.00 1.56 C ATOM 0 H ILE A 61 63.004 -1.454 7.611 1.00 0.91 H new ATOM 0 HA ILE A 61 65.543 0.173 7.612 1.00 0.95 H new ATOM 0 HB ILE A 61 62.605 0.944 7.240 1.00 1.03 H new ATOM 0 HG12 ILE A 61 64.599 0.044 5.102 1.00 1.35 H new ATOM 0 HG13 ILE A 61 63.212 -0.885 5.636 1.00 1.35 H new ATOM 0 HG21 ILE A 61 63.591 2.817 5.951 1.00 1.55 H new ATOM 0 HG22 ILE A 61 64.230 2.778 7.611 1.00 1.55 H new ATOM 0 HG23 ILE A 61 65.221 2.174 6.262 1.00 1.55 H new ATOM 0 HD11 ILE A 61 62.678 0.376 3.566 1.00 1.56 H new ATOM 0 HD12 ILE A 61 61.686 0.958 4.925 1.00 1.56 H new ATOM 0 HD13 ILE A 61 63.094 1.901 4.382 1.00 1.56 H new ATOM 954 N ASP A 62 63.763 -0.245 10.131 1.00 1.09 N ATOM 955 CA ASP A 62 63.538 0.193 11.539 1.00 1.09 C ATOM 956 C ASP A 62 64.806 -0.026 12.368 1.00 1.11 C ATOM 957 O ASP A 62 64.909 0.418 13.494 1.00 1.24 O ATOM 958 CB ASP A 62 62.402 -0.693 12.051 1.00 1.22 C ATOM 959 CG ASP A 62 61.520 0.108 13.011 1.00 1.40 C ATOM 960 OD1 ASP A 62 60.665 0.835 12.532 1.00 1.87 O ATOM 961 OD2 ASP A 62 61.713 -0.020 14.208 1.00 1.91 O ATOM 0 H ASP A 62 63.492 -1.207 9.927 1.00 1.09 H new ATOM 0 HA ASP A 62 63.292 1.252 11.609 1.00 1.09 H new ATOM 0 HB2 ASP A 62 61.807 -1.059 11.214 1.00 1.22 H new ATOM 0 HB3 ASP A 62 62.810 -1.567 12.559 1.00 1.22 H new ATOM 966 N GLU A 63 65.774 -0.706 11.817 1.00 1.18 N ATOM 967 CA GLU A 63 67.036 -0.955 12.572 1.00 1.31 C ATOM 968 C GLU A 63 68.202 -0.220 11.905 1.00 1.18 C ATOM 969 O GLU A 63 69.193 0.094 12.535 1.00 1.41 O ATOM 970 CB GLU A 63 67.246 -2.468 12.506 1.00 1.50 C ATOM 971 CG GLU A 63 66.537 -3.133 13.688 1.00 1.93 C ATOM 972 CD GLU A 63 67.170 -4.499 13.960 1.00 1.91 C ATOM 973 OE1 GLU A 63 68.070 -4.870 13.223 1.00 2.33 O ATOM 974 OE2 GLU A 63 66.745 -5.151 14.900 1.00 2.24 O ATOM 0 H GLU A 63 65.746 -1.100 10.877 1.00 1.18 H new ATOM 0 HA GLU A 63 66.981 -0.597 13.600 1.00 1.31 H new ATOM 0 HB2 GLU A 63 66.855 -2.860 11.567 1.00 1.50 H new ATOM 0 HB3 GLU A 63 68.311 -2.700 12.530 1.00 1.50 H new ATOM 0 HG2 GLU A 63 66.614 -2.502 14.573 1.00 1.93 H new ATOM 0 HG3 GLU A 63 65.475 -3.249 13.470 1.00 1.93 H new ATOM 981 N VAL A 64 68.092 0.059 10.636 1.00 0.93 N ATOM 982 CA VAL A 64 69.191 0.776 9.930 1.00 0.92 C ATOM 983 C VAL A 64 69.004 2.292 10.090 1.00 0.95 C ATOM 984 O VAL A 64 69.958 3.038 10.188 1.00 1.37 O ATOM 985 CB VAL A 64 69.068 0.321 8.461 1.00 0.91 C ATOM 986 CG1 VAL A 64 69.107 1.520 7.506 1.00 1.66 C ATOM 987 CG2 VAL A 64 70.226 -0.621 8.131 1.00 1.51 C ATOM 0 H VAL A 64 67.287 -0.179 10.056 1.00 0.93 H new ATOM 0 HA VAL A 64 70.182 0.553 10.325 1.00 0.92 H new ATOM 0 HB VAL A 64 68.113 -0.189 8.335 1.00 0.91 H new ATOM 0 HG11 VAL A 64 69.018 1.169 6.478 1.00 1.66 H new ATOM 0 HG12 VAL A 64 68.280 2.193 7.733 1.00 1.66 H new ATOM 0 HG13 VAL A 64 70.051 2.052 7.628 1.00 1.66 H new ATOM 0 HG21 VAL A 64 70.146 -0.947 7.094 1.00 1.51 H new ATOM 0 HG22 VAL A 64 71.172 -0.099 8.275 1.00 1.51 H new ATOM 0 HG23 VAL A 64 70.187 -1.490 8.788 1.00 1.51 H new ATOM 997 N ASP A 65 67.781 2.748 10.115 1.00 0.96 N ATOM 998 CA ASP A 65 67.536 4.211 10.270 1.00 1.02 C ATOM 999 C ASP A 65 68.393 4.774 11.407 1.00 1.06 C ATOM 1000 O ASP A 65 68.012 4.737 12.559 1.00 1.22 O ATOM 1001 CB ASP A 65 66.050 4.329 10.611 1.00 1.24 C ATOM 1002 CG ASP A 65 65.427 5.462 9.794 1.00 1.68 C ATOM 1003 OD1 ASP A 65 65.710 5.537 8.610 1.00 2.50 O ATOM 1004 OD2 ASP A 65 64.678 6.236 10.368 1.00 1.96 O ATOM 0 H ASP A 65 66.943 2.173 10.035 1.00 0.96 H new ATOM 0 HA ASP A 65 67.795 4.770 9.371 1.00 1.02 H new ATOM 0 HB2 ASP A 65 65.541 3.389 10.396 1.00 1.24 H new ATOM 0 HB3 ASP A 65 65.925 4.523 11.676 1.00 1.24 H new ATOM 1009 N GLU A 66 69.547 5.294 11.092 1.00 1.15 N ATOM 1010 CA GLU A 66 70.423 5.859 12.158 1.00 1.37 C ATOM 1011 C GLU A 66 69.995 7.290 12.493 1.00 1.34 C ATOM 1012 O GLU A 66 70.657 7.990 13.231 1.00 1.62 O ATOM 1013 CB GLU A 66 71.832 5.844 11.563 1.00 1.74 C ATOM 1014 CG GLU A 66 71.879 6.757 10.336 1.00 1.95 C ATOM 1015 CD GLU A 66 72.801 6.145 9.278 1.00 2.73 C ATOM 1016 OE1 GLU A 66 73.539 5.236 9.619 1.00 3.12 O ATOM 1017 OE2 GLU A 66 72.752 6.596 8.146 1.00 3.39 O ATOM 0 H GLU A 66 69.921 5.352 10.145 1.00 1.15 H new ATOM 0 HA GLU A 66 70.366 5.287 13.084 1.00 1.37 H new ATOM 0 HB2 GLU A 66 72.555 6.179 12.306 1.00 1.74 H new ATOM 0 HB3 GLU A 66 72.109 4.828 11.284 1.00 1.74 H new ATOM 0 HG2 GLU A 66 70.877 6.888 9.928 1.00 1.95 H new ATOM 0 HG3 GLU A 66 72.239 7.746 10.619 1.00 1.95 H new ATOM 1024 N ASP A 67 68.889 7.729 11.953 1.00 1.42 N ATOM 1025 CA ASP A 67 68.421 9.115 12.240 1.00 1.67 C ATOM 1026 C ASP A 67 66.960 9.097 12.703 1.00 1.70 C ATOM 1027 O ASP A 67 66.402 10.114 13.063 1.00 2.12 O ATOM 1028 CB ASP A 67 68.554 9.863 10.913 1.00 2.50 C ATOM 1029 CG ASP A 67 67.756 9.132 9.832 1.00 3.17 C ATOM 1030 OD1 ASP A 67 67.255 8.058 10.118 1.00 3.45 O ATOM 1031 OD2 ASP A 67 67.660 9.661 8.736 1.00 3.83 O ATOM 0 H ASP A 67 68.291 7.189 11.327 1.00 1.42 H new ATOM 0 HA ASP A 67 68.999 9.588 13.034 1.00 1.67 H new ATOM 0 HB2 ASP A 67 68.189 10.884 11.021 1.00 2.50 H new ATOM 0 HB3 ASP A 67 69.603 9.928 10.624 1.00 2.50 H new ATOM 1036 N GLY A 68 66.338 7.949 12.697 1.00 1.77 N ATOM 1037 CA GLY A 68 64.916 7.870 13.136 1.00 2.43 C ATOM 1038 C GLY A 68 64.070 8.841 12.310 1.00 2.01 C ATOM 1039 O GLY A 68 63.127 9.429 12.801 1.00 2.65 O ATOM 0 H GLY A 68 66.753 7.063 12.407 1.00 1.77 H new ATOM 0 HA2 GLY A 68 64.543 6.853 13.015 1.00 2.43 H new ATOM 0 HA3 GLY A 68 64.838 8.114 14.195 1.00 2.43 H new ATOM 1043 N SER A 69 64.401 9.017 11.060 1.00 1.59 N ATOM 1044 CA SER A 69 63.614 9.951 10.205 1.00 1.99 C ATOM 1045 C SER A 69 62.352 9.259 9.686 1.00 1.42 C ATOM 1046 O SER A 69 61.447 9.895 9.184 1.00 1.97 O ATOM 1047 CB SER A 69 64.545 10.306 9.045 1.00 2.89 C ATOM 1048 OG SER A 69 64.688 9.176 8.196 1.00 3.53 O ATOM 0 H SER A 69 65.182 8.555 10.594 1.00 1.59 H new ATOM 0 HA SER A 69 63.288 10.835 10.753 1.00 1.99 H new ATOM 0 HB2 SER A 69 64.141 11.148 8.484 1.00 2.89 H new ATOM 0 HB3 SER A 69 65.518 10.615 9.426 1.00 2.89 H new ATOM 0 HG SER A 69 65.639 8.965 8.089 1.00 3.53 H new ATOM 1054 N GLY A 70 62.283 7.962 9.803 1.00 1.23 N ATOM 1055 CA GLY A 70 61.078 7.233 9.315 1.00 1.51 C ATOM 1056 C GLY A 70 61.284 6.829 7.854 1.00 1.28 C ATOM 1057 O GLY A 70 60.998 5.715 7.461 1.00 1.42 O ATOM 0 H GLY A 70 63.008 7.375 10.215 1.00 1.23 H new ATOM 0 HA2 GLY A 70 60.902 6.348 9.927 1.00 1.51 H new ATOM 0 HA3 GLY A 70 60.195 7.865 9.408 1.00 1.51 H new ATOM 1061 N THR A 71 61.776 7.727 7.045 1.00 1.12 N ATOM 1062 CA THR A 71 61.998 7.393 5.609 1.00 0.98 C ATOM 1063 C THR A 71 63.414 6.849 5.407 1.00 0.88 C ATOM 1064 O THR A 71 64.208 6.798 6.325 1.00 0.92 O ATOM 1065 CB THR A 71 61.821 8.714 4.860 1.00 1.11 C ATOM 1066 OG1 THR A 71 62.819 9.633 5.283 1.00 1.83 O ATOM 1067 CG2 THR A 71 60.436 9.289 5.157 1.00 1.34 C ATOM 0 H THR A 71 62.034 8.676 7.315 1.00 1.12 H new ATOM 0 HA THR A 71 61.308 6.628 5.253 1.00 0.98 H new ATOM 0 HB THR A 71 61.917 8.541 3.788 1.00 1.11 H new ATOM 0 HG1 THR A 71 62.708 10.480 4.803 1.00 1.83 H new ATOM 0 HG21 THR A 71 60.311 10.231 4.623 1.00 1.34 H new ATOM 0 HG22 THR A 71 59.672 8.583 4.832 1.00 1.34 H new ATOM 0 HG23 THR A 71 60.337 9.464 6.228 1.00 1.34 H new ATOM 1075 N VAL A 72 63.733 6.440 4.210 1.00 0.83 N ATOM 1076 CA VAL A 72 65.095 5.897 3.948 1.00 0.76 C ATOM 1077 C VAL A 72 65.890 6.871 3.073 1.00 0.68 C ATOM 1078 O VAL A 72 65.502 7.184 1.964 1.00 0.72 O ATOM 1079 CB VAL A 72 64.862 4.581 3.205 1.00 0.79 C ATOM 1080 CG1 VAL A 72 66.124 3.724 3.287 1.00 0.87 C ATOM 1081 CG2 VAL A 72 63.695 3.822 3.845 1.00 1.02 C ATOM 0 H VAL A 72 63.110 6.458 3.403 1.00 0.83 H new ATOM 0 HA VAL A 72 65.665 5.751 4.865 1.00 0.76 H new ATOM 0 HB VAL A 72 64.626 4.794 2.162 1.00 0.79 H new ATOM 0 HG11 VAL A 72 65.961 2.785 2.758 1.00 0.87 H new ATOM 0 HG12 VAL A 72 66.957 4.258 2.830 1.00 0.87 H new ATOM 0 HG13 VAL A 72 66.356 3.517 4.332 1.00 0.87 H new ATOM 0 HG21 VAL A 72 63.534 2.885 3.311 1.00 1.02 H new ATOM 0 HG22 VAL A 72 63.928 3.610 4.889 1.00 1.02 H new ATOM 0 HG23 VAL A 72 62.792 4.430 3.791 1.00 1.02 H new ATOM 1091 N ASP A 73 67.002 7.350 3.560 1.00 0.72 N ATOM 1092 CA ASP A 73 67.822 8.300 2.755 1.00 0.76 C ATOM 1093 C ASP A 73 68.847 7.530 1.920 1.00 0.83 C ATOM 1094 O ASP A 73 69.089 6.362 2.144 1.00 1.49 O ATOM 1095 CB ASP A 73 68.523 9.186 3.785 1.00 0.98 C ATOM 1096 CG ASP A 73 68.411 10.653 3.363 1.00 1.30 C ATOM 1097 OD1 ASP A 73 67.327 11.057 2.980 1.00 1.99 O ATOM 1098 OD2 ASP A 73 69.413 11.347 3.432 1.00 1.89 O ATOM 0 H ASP A 73 67.378 7.125 4.481 1.00 0.72 H new ATOM 0 HA ASP A 73 67.220 8.884 2.059 1.00 0.76 H new ATOM 0 HB2 ASP A 73 68.073 9.045 4.768 1.00 0.98 H new ATOM 0 HB3 ASP A 73 69.572 8.901 3.871 1.00 0.98 H new ATOM 1103 N PHE A 74 69.454 8.173 0.960 1.00 0.67 N ATOM 1104 CA PHE A 74 70.463 7.468 0.119 1.00 0.64 C ATOM 1105 C PHE A 74 71.424 6.675 1.010 1.00 0.73 C ATOM 1106 O PHE A 74 71.642 5.497 0.810 1.00 0.87 O ATOM 1107 CB PHE A 74 71.209 8.575 -0.627 1.00 0.79 C ATOM 1108 CG PHE A 74 72.029 7.966 -1.739 1.00 0.86 C ATOM 1109 CD1 PHE A 74 71.456 7.009 -2.586 1.00 1.33 C ATOM 1110 CD2 PHE A 74 73.360 8.357 -1.924 1.00 1.68 C ATOM 1111 CE1 PHE A 74 72.214 6.443 -3.617 1.00 1.45 C ATOM 1112 CE2 PHE A 74 74.119 7.791 -2.956 1.00 1.78 C ATOM 1113 CZ PHE A 74 73.546 6.834 -3.803 1.00 1.20 C ATOM 0 H PHE A 74 69.296 9.152 0.722 1.00 0.67 H new ATOM 0 HA PHE A 74 70.005 6.758 -0.569 1.00 0.64 H new ATOM 0 HB2 PHE A 74 70.500 9.295 -1.036 1.00 0.79 H new ATOM 0 HB3 PHE A 74 71.856 9.120 0.060 1.00 0.79 H new ATOM 0 HD1 PHE A 74 70.429 6.708 -2.443 1.00 1.33 H new ATOM 0 HD2 PHE A 74 73.802 9.095 -1.271 1.00 1.68 H new ATOM 0 HE1 PHE A 74 71.772 5.705 -4.269 1.00 1.45 H new ATOM 0 HE2 PHE A 74 75.146 8.093 -3.099 1.00 1.78 H new ATOM 0 HZ PHE A 74 74.131 6.398 -4.599 1.00 1.20 H new ATOM 1123 N ASP A 75 72.000 7.313 1.992 1.00 0.94 N ATOM 1124 CA ASP A 75 72.944 6.595 2.895 1.00 1.11 C ATOM 1125 C ASP A 75 72.251 5.383 3.524 1.00 0.90 C ATOM 1126 O ASP A 75 72.849 4.342 3.711 1.00 0.94 O ATOM 1127 CB ASP A 75 73.319 7.616 3.970 1.00 1.45 C ATOM 1128 CG ASP A 75 73.935 8.850 3.309 1.00 2.16 C ATOM 1129 OD1 ASP A 75 73.184 9.745 2.958 1.00 2.78 O ATOM 1130 OD2 ASP A 75 75.145 8.877 3.163 1.00 2.66 O ATOM 0 H ASP A 75 71.858 8.300 2.208 1.00 0.94 H new ATOM 0 HA ASP A 75 73.821 6.222 2.365 1.00 1.11 H new ATOM 0 HB2 ASP A 75 72.435 7.899 4.541 1.00 1.45 H new ATOM 0 HB3 ASP A 75 74.026 7.176 4.674 1.00 1.45 H new ATOM 1135 N GLU A 76 70.994 5.511 3.850 1.00 0.81 N ATOM 1136 CA GLU A 76 70.263 4.366 4.465 1.00 0.76 C ATOM 1137 C GLU A 76 69.768 3.410 3.375 1.00 0.62 C ATOM 1138 O GLU A 76 69.865 2.206 3.504 1.00 0.61 O ATOM 1139 CB GLU A 76 69.083 5.003 5.199 1.00 0.93 C ATOM 1140 CG GLU A 76 69.607 5.948 6.283 1.00 1.09 C ATOM 1141 CD GLU A 76 68.466 6.834 6.786 1.00 1.59 C ATOM 1142 OE1 GLU A 76 67.365 6.694 6.280 1.00 2.25 O ATOM 1143 OE2 GLU A 76 68.712 7.638 7.670 1.00 1.93 O ATOM 0 H GLU A 76 70.442 6.358 3.717 1.00 0.81 H new ATOM 0 HA GLU A 76 70.893 3.782 5.136 1.00 0.76 H new ATOM 0 HB2 GLU A 76 68.456 5.551 4.496 1.00 0.93 H new ATOM 0 HB3 GLU A 76 68.459 4.230 5.646 1.00 0.93 H new ATOM 0 HG2 GLU A 76 70.026 5.373 7.109 1.00 1.09 H new ATOM 0 HG3 GLU A 76 70.412 6.565 5.884 1.00 1.09 H new ATOM 1150 N PHE A 77 69.241 3.938 2.304 1.00 0.59 N ATOM 1151 CA PHE A 77 68.742 3.060 1.205 1.00 0.57 C ATOM 1152 C PHE A 77 69.812 2.038 0.815 1.00 0.59 C ATOM 1153 O PHE A 77 69.510 0.925 0.431 1.00 0.71 O ATOM 1154 CB PHE A 77 68.457 4.009 0.042 1.00 0.62 C ATOM 1155 CG PHE A 77 67.816 3.243 -1.090 1.00 0.72 C ATOM 1156 CD1 PHE A 77 66.725 2.402 -0.838 1.00 1.51 C ATOM 1157 CD2 PHE A 77 68.310 3.376 -2.394 1.00 1.42 C ATOM 1158 CE1 PHE A 77 66.129 1.693 -1.889 1.00 1.76 C ATOM 1159 CE2 PHE A 77 67.714 2.668 -3.445 1.00 1.60 C ATOM 1160 CZ PHE A 77 66.625 1.827 -3.192 1.00 1.37 C ATOM 0 H PHE A 77 69.134 4.939 2.142 1.00 0.59 H new ATOM 0 HA PHE A 77 67.857 2.494 1.497 1.00 0.57 H new ATOM 0 HB2 PHE A 77 67.799 4.814 0.369 1.00 0.62 H new ATOM 0 HB3 PHE A 77 69.383 4.473 -0.298 1.00 0.62 H new ATOM 0 HD1 PHE A 77 66.343 2.300 0.167 1.00 1.51 H new ATOM 0 HD2 PHE A 77 69.151 4.025 -2.589 1.00 1.42 H new ATOM 0 HE1 PHE A 77 65.288 1.044 -1.695 1.00 1.76 H new ATOM 0 HE2 PHE A 77 68.095 2.771 -4.450 1.00 1.60 H new ATOM 0 HZ PHE A 77 66.166 1.280 -4.003 1.00 1.37 H new ATOM 1170 N LEU A 78 71.061 2.405 0.912 1.00 0.57 N ATOM 1171 CA LEU A 78 72.149 1.452 0.546 1.00 0.62 C ATOM 1172 C LEU A 78 72.265 0.352 1.603 1.00 0.61 C ATOM 1173 O LEU A 78 71.980 -0.801 1.348 1.00 0.68 O ATOM 1174 CB LEU A 78 73.422 2.298 0.509 1.00 0.66 C ATOM 1175 CG LEU A 78 73.627 2.855 -0.901 1.00 0.73 C ATOM 1176 CD1 LEU A 78 74.835 3.792 -0.909 1.00 1.10 C ATOM 1177 CD2 LEU A 78 73.873 1.700 -1.874 1.00 1.34 C ATOM 0 H LEU A 78 71.375 3.322 1.228 1.00 0.57 H new ATOM 0 HA LEU A 78 71.962 0.958 -0.407 1.00 0.62 H new ATOM 0 HB2 LEU A 78 73.349 3.115 1.227 1.00 0.66 H new ATOM 0 HB3 LEU A 78 74.281 1.694 0.801 1.00 0.66 H new ATOM 0 HG LEU A 78 72.738 3.406 -1.206 1.00 0.73 H new ATOM 0 HD11 LEU A 78 74.981 4.189 -1.914 1.00 1.10 H new ATOM 0 HD12 LEU A 78 74.662 4.615 -0.215 1.00 1.10 H new ATOM 0 HD13 LEU A 78 75.725 3.241 -0.604 1.00 1.10 H new ATOM 0 HD21 LEU A 78 74.019 2.096 -2.879 1.00 1.34 H new ATOM 0 HD22 LEU A 78 74.763 1.150 -1.568 1.00 1.34 H new ATOM 0 HD23 LEU A 78 73.013 1.031 -1.869 1.00 1.34 H new ATOM 1189 N VAL A 79 72.683 0.699 2.790 1.00 0.64 N ATOM 1190 CA VAL A 79 72.815 -0.328 3.863 1.00 0.68 C ATOM 1191 C VAL A 79 71.541 -1.173 3.943 1.00 0.78 C ATOM 1192 O VAL A 79 71.572 -2.376 3.777 1.00 0.92 O ATOM 1193 CB VAL A 79 73.017 0.468 5.152 1.00 0.73 C ATOM 1194 CG1 VAL A 79 73.011 -0.484 6.349 1.00 1.15 C ATOM 1195 CG2 VAL A 79 74.360 1.202 5.093 1.00 0.91 C ATOM 0 H VAL A 79 72.939 1.648 3.063 1.00 0.64 H new ATOM 0 HA VAL A 79 73.640 -1.016 3.679 1.00 0.68 H new ATOM 0 HB VAL A 79 72.209 1.192 5.260 1.00 0.73 H new ATOM 0 HG11 VAL A 79 73.155 0.085 7.267 1.00 1.15 H new ATOM 0 HG12 VAL A 79 72.056 -1.008 6.393 1.00 1.15 H new ATOM 0 HG13 VAL A 79 73.818 -1.209 6.241 1.00 1.15 H new ATOM 0 HG21 VAL A 79 74.505 1.770 6.012 1.00 0.91 H new ATOM 0 HG22 VAL A 79 75.166 0.477 4.984 1.00 0.91 H new ATOM 0 HG23 VAL A 79 74.366 1.882 4.241 1.00 0.91 H new ATOM 1205 N MET A 80 70.420 -0.556 4.191 1.00 0.82 N ATOM 1206 CA MET A 80 69.151 -1.335 4.275 1.00 0.93 C ATOM 1207 C MET A 80 69.070 -2.325 3.112 1.00 0.92 C ATOM 1208 O MET A 80 68.488 -3.386 3.226 1.00 0.99 O ATOM 1209 CB MET A 80 68.035 -0.293 4.177 1.00 1.04 C ATOM 1210 CG MET A 80 68.130 0.434 2.837 1.00 1.05 C ATOM 1211 SD MET A 80 66.986 -0.326 1.656 1.00 1.64 S ATOM 1212 CE MET A 80 65.458 0.027 2.559 1.00 1.27 C ATOM 0 H MET A 80 70.326 0.449 4.339 1.00 0.82 H new ATOM 0 HA MET A 80 69.079 -1.916 5.195 1.00 0.93 H new ATOM 0 HB2 MET A 80 67.063 -0.776 4.272 1.00 1.04 H new ATOM 0 HB3 MET A 80 68.117 0.421 4.996 1.00 1.04 H new ATOM 0 HG2 MET A 80 67.889 1.489 2.966 1.00 1.05 H new ATOM 0 HG3 MET A 80 69.150 0.384 2.455 1.00 1.05 H new ATOM 0 HE1 MET A 80 65.045 -0.902 2.952 1.00 1.27 H new ATOM 0 HE2 MET A 80 65.672 0.707 3.384 1.00 1.27 H new ATOM 0 HE3 MET A 80 64.736 0.489 1.886 1.00 1.27 H new ATOM 1222 N MET A 81 69.658 -1.990 1.996 1.00 0.86 N ATOM 1223 CA MET A 81 69.624 -2.913 0.827 1.00 0.88 C ATOM 1224 C MET A 81 70.669 -4.017 1.005 1.00 0.90 C ATOM 1225 O MET A 81 70.456 -5.154 0.635 1.00 1.04 O ATOM 1226 CB MET A 81 69.971 -2.037 -0.378 1.00 0.86 C ATOM 1227 CG MET A 81 68.815 -2.065 -1.379 1.00 0.97 C ATOM 1228 SD MET A 81 69.460 -1.799 -3.049 1.00 1.31 S ATOM 1229 CE MET A 81 68.425 -0.374 -3.465 1.00 0.93 C ATOM 0 H MET A 81 70.161 -1.116 1.844 1.00 0.86 H new ATOM 0 HA MET A 81 68.657 -3.401 0.710 1.00 0.88 H new ATOM 0 HB2 MET A 81 70.161 -1.014 -0.054 1.00 0.86 H new ATOM 0 HB3 MET A 81 70.885 -2.397 -0.851 1.00 0.86 H new ATOM 0 HG2 MET A 81 68.296 -3.022 -1.326 1.00 0.97 H new ATOM 0 HG3 MET A 81 68.086 -1.293 -1.131 1.00 0.97 H new ATOM 0 HE1 MET A 81 68.777 0.072 -4.395 1.00 0.93 H new ATOM 0 HE2 MET A 81 67.391 -0.698 -3.587 1.00 0.93 H new ATOM 0 HE3 MET A 81 68.482 0.363 -2.664 1.00 0.93 H new ATOM 1239 N VAL A 82 71.797 -3.687 1.571 1.00 0.81 N ATOM 1240 CA VAL A 82 72.858 -4.713 1.777 1.00 0.87 C ATOM 1241 C VAL A 82 72.418 -5.708 2.860 1.00 0.93 C ATOM 1242 O VAL A 82 73.037 -6.733 3.065 1.00 1.06 O ATOM 1243 CB VAL A 82 74.102 -3.911 2.200 1.00 0.86 C ATOM 1244 CG1 VAL A 82 74.210 -3.834 3.728 1.00 1.12 C ATOM 1245 CG2 VAL A 82 75.353 -4.586 1.640 1.00 1.38 C ATOM 0 H VAL A 82 72.030 -2.750 1.900 1.00 0.81 H new ATOM 0 HA VAL A 82 73.060 -5.307 0.886 1.00 0.87 H new ATOM 0 HB VAL A 82 74.012 -2.899 1.806 1.00 0.86 H new ATOM 0 HG11 VAL A 82 75.097 -3.262 4.002 1.00 1.12 H new ATOM 0 HG12 VAL A 82 73.324 -3.344 4.131 1.00 1.12 H new ATOM 0 HG13 VAL A 82 74.286 -4.841 4.139 1.00 1.12 H new ATOM 0 HG21 VAL A 82 76.236 -4.020 1.938 1.00 1.38 H new ATOM 0 HG22 VAL A 82 75.424 -5.601 2.030 1.00 1.38 H new ATOM 0 HG23 VAL A 82 75.293 -4.618 0.552 1.00 1.38 H new ATOM 1255 N ARG A 83 71.351 -5.408 3.548 1.00 0.92 N ATOM 1256 CA ARG A 83 70.864 -6.330 4.615 1.00 1.06 C ATOM 1257 C ARG A 83 69.771 -7.246 4.060 1.00 1.17 C ATOM 1258 O ARG A 83 69.622 -8.377 4.479 1.00 1.35 O ATOM 1259 CB ARG A 83 70.295 -5.414 5.700 1.00 1.12 C ATOM 1260 CG ARG A 83 71.442 -4.713 6.430 1.00 1.21 C ATOM 1261 CD ARG A 83 70.871 -3.677 7.401 1.00 1.42 C ATOM 1262 NE ARG A 83 70.791 -4.380 8.712 1.00 1.54 N ATOM 1263 CZ ARG A 83 69.915 -4.003 9.603 1.00 1.90 C ATOM 1264 NH1 ARG A 83 70.205 -3.041 10.436 1.00 1.93 N ATOM 1265 NH2 ARG A 83 68.750 -4.587 9.660 1.00 2.73 N ATOM 0 H ARG A 83 70.794 -4.563 3.418 1.00 0.92 H new ATOM 0 HA ARG A 83 71.655 -6.974 4.999 1.00 1.06 H new ATOM 0 HB2 ARG A 83 69.628 -4.676 5.254 1.00 1.12 H new ATOM 0 HB3 ARG A 83 69.701 -5.994 6.406 1.00 1.12 H new ATOM 0 HG2 ARG A 83 72.042 -5.443 6.972 1.00 1.21 H new ATOM 0 HG3 ARG A 83 72.102 -4.228 5.711 1.00 1.21 H new ATOM 0 HD2 ARG A 83 71.513 -2.798 7.463 1.00 1.42 H new ATOM 0 HD3 ARG A 83 69.889 -3.332 7.078 1.00 1.42 H new ATOM 0 HE ARG A 83 71.421 -5.156 8.913 1.00 1.54 H new ATOM 0 HH11 ARG A 83 71.116 -2.584 10.390 1.00 1.93 H new ATOM 0 HH12 ARG A 83 69.521 -2.746 11.133 1.00 1.93 H new ATOM 0 HH21 ARG A 83 68.524 -5.338 9.008 1.00 2.73 H new ATOM 0 HH22 ARG A 83 68.065 -4.292 10.356 1.00 2.73 H new ATOM 1279 N CYS A 84 69.001 -6.764 3.123 1.00 1.21 N ATOM 1280 CA CYS A 84 67.914 -7.606 2.544 1.00 1.46 C ATOM 1281 C CYS A 84 68.486 -8.587 1.516 1.00 1.52 C ATOM 1282 O CYS A 84 67.902 -9.614 1.234 1.00 1.97 O ATOM 1283 CB CYS A 84 66.965 -6.615 1.869 1.00 1.72 C ATOM 1284 SG CYS A 84 65.645 -7.523 1.026 1.00 2.58 S ATOM 0 H CYS A 84 69.077 -5.824 2.733 1.00 1.21 H new ATOM 0 HA CYS A 84 67.410 -8.205 3.303 1.00 1.46 H new ATOM 0 HB2 CYS A 84 66.540 -5.939 2.611 1.00 1.72 H new ATOM 0 HB3 CYS A 84 67.512 -6.000 1.154 1.00 1.72 H new ATOM 0 HG CYS A 84 66.036 -8.741 0.794 1.00 2.58 H new ATOM 1290 N MET A 85 69.625 -8.281 0.954 1.00 1.31 N ATOM 1291 CA MET A 85 70.226 -9.201 -0.054 1.00 1.51 C ATOM 1292 C MET A 85 71.029 -10.301 0.644 1.00 1.66 C ATOM 1293 O MET A 85 71.163 -11.399 0.140 1.00 2.46 O ATOM 1294 CB MET A 85 71.146 -8.319 -0.901 1.00 1.47 C ATOM 1295 CG MET A 85 72.287 -7.784 -0.034 1.00 1.57 C ATOM 1296 SD MET A 85 73.597 -7.132 -1.099 1.00 1.89 S ATOM 1297 CE MET A 85 72.789 -5.569 -1.522 1.00 1.57 C ATOM 0 H MET A 85 70.163 -7.437 1.149 1.00 1.31 H new ATOM 0 HA MET A 85 69.469 -9.698 -0.660 1.00 1.51 H new ATOM 0 HB2 MET A 85 71.549 -8.893 -1.736 1.00 1.47 H new ATOM 0 HB3 MET A 85 70.580 -7.490 -1.327 1.00 1.47 H new ATOM 0 HG2 MET A 85 71.918 -7.001 0.629 1.00 1.57 H new ATOM 0 HG3 MET A 85 72.680 -8.579 0.600 1.00 1.57 H new ATOM 0 HE1 MET A 85 72.809 -5.430 -2.603 1.00 1.57 H new ATOM 0 HE2 MET A 85 71.755 -5.589 -1.178 1.00 1.57 H new ATOM 0 HE3 MET A 85 73.316 -4.745 -1.040 1.00 1.57 H new