USER MOD reduce.3.24.130724 H: found=0, std=0, add=609, rem=0, adj=17 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 122:sc= 1.11 USER MOD Set 1.2: A 71 THR OG1 : rot 180:sc= 0.799 USER MOD Set 2.1: A 45 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 81 MET CE :methyl 168:sc= -0.257 (180deg=-0.551) USER MOD Set 3.1: A 18 ASN : amide:sc= -0.184 K(o=-0.18,f=-1.8!) USER MOD Set 3.2: A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 4.1: A 13 THR OG1 : rot 180:sc= -2.64! USER MOD Set 4.2: A 16 GLN : amide:sc= -0.0179 K(o=-2.7,f=-3.3) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN :FLIP amide:sc= -2.18! C(o=-3!,f=-2.2!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot 121:sc= 0.478 USER MOD Single : A 37 SER OG : rot 180:sc= 0.0975 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.942 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.55) USER MOD Single : A 47 MET CE :methyl -121:sc= -0.0356 (180deg=-0.245) USER MOD Single : A 50 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 51 ASN :FLIP amide:sc= -2.34! C(o=-3.1!,f=-2.3!) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0.00695 USER MOD Single : A 58 GLN : amide:sc= -0.613 X(o=-0.61,f=-0.4) USER MOD Single : A 60 MET CE :methyl 157:sc= -0.332 (180deg=-0.569) USER MOD Single : A 80 MET CE :methyl 172:sc= 0 (180deg=-0.0577) USER MOD Single : A 84 CYS SG : rot -54:sc= -0.0312 USER MOD Single : A 85 MET CE :methyl -151:sc= -0.558 (180deg=-2.13!) USER MOD ----------------------------------------------------------------- ATOM 63 N TYR A 5 78.969 -2.363 9.475 1.00 1.29 N ATOM 64 CA TYR A 5 78.082 -2.414 8.277 1.00 1.15 C ATOM 65 C TYR A 5 78.459 -1.316 7.276 1.00 1.04 C ATOM 66 O TYR A 5 78.290 -1.471 6.083 1.00 1.02 O ATOM 67 CB TYR A 5 76.670 -2.183 8.816 1.00 1.16 C ATOM 68 CG TYR A 5 76.125 -3.479 9.368 1.00 1.39 C ATOM 69 CD1 TYR A 5 76.508 -3.913 10.642 1.00 1.97 C ATOM 70 CD2 TYR A 5 75.238 -4.245 8.604 1.00 1.89 C ATOM 71 CE1 TYR A 5 76.004 -5.116 11.152 1.00 2.21 C ATOM 72 CE2 TYR A 5 74.733 -5.447 9.114 1.00 2.12 C ATOM 73 CZ TYR A 5 75.117 -5.883 10.389 1.00 1.97 C ATOM 74 OH TYR A 5 74.619 -7.068 10.891 1.00 2.28 O ATOM 0 HA TYR A 5 78.169 -3.363 7.748 1.00 1.15 H new ATOM 0 HB2 TYR A 5 76.687 -1.421 9.596 1.00 1.16 H new ATOM 0 HB3 TYR A 5 76.022 -1.812 8.022 1.00 1.16 H new ATOM 0 HD1 TYR A 5 77.192 -3.321 11.232 1.00 1.97 H new ATOM 0 HD2 TYR A 5 74.943 -3.909 7.621 1.00 1.89 H new ATOM 0 HE1 TYR A 5 76.300 -5.452 12.135 1.00 2.21 H new ATOM 0 HE2 TYR A 5 74.048 -6.038 8.525 1.00 2.12 H new ATOM 0 HH TYR A 5 74.016 -7.474 10.234 1.00 2.28 H new ATOM 84 N LYS A 6 78.965 -0.209 7.747 1.00 1.08 N ATOM 85 CA LYS A 6 79.343 0.887 6.808 1.00 1.15 C ATOM 86 C LYS A 6 80.437 0.405 5.849 1.00 1.34 C ATOM 87 O LYS A 6 80.717 1.030 4.846 1.00 1.48 O ATOM 88 CB LYS A 6 79.844 2.028 7.701 1.00 1.28 C ATOM 89 CG LYS A 6 81.309 1.799 8.083 1.00 1.93 C ATOM 90 CD LYS A 6 81.781 2.941 8.987 1.00 2.17 C ATOM 91 CE LYS A 6 83.157 2.601 9.565 1.00 3.13 C ATOM 92 NZ LYS A 6 83.635 3.867 10.190 1.00 3.45 N ATOM 0 H LYS A 6 79.132 -0.016 8.734 1.00 1.08 H new ATOM 0 HA LYS A 6 78.508 1.210 6.186 1.00 1.15 H new ATOM 0 HB2 LYS A 6 79.742 2.979 7.179 1.00 1.28 H new ATOM 0 HB3 LYS A 6 79.232 2.091 8.601 1.00 1.28 H new ATOM 0 HG2 LYS A 6 81.418 0.844 8.597 1.00 1.93 H new ATOM 0 HG3 LYS A 6 81.927 1.750 7.187 1.00 1.93 H new ATOM 0 HD2 LYS A 6 81.833 3.870 8.420 1.00 2.17 H new ATOM 0 HD3 LYS A 6 81.065 3.100 9.794 1.00 2.17 H new ATOM 0 HE2 LYS A 6 83.089 1.799 10.300 1.00 3.13 H new ATOM 0 HE3 LYS A 6 83.840 2.263 8.786 1.00 3.13 H new ATOM 0 HZ1 LYS A 6 84.575 3.714 10.609 1.00 3.45 H new ATOM 0 HZ2 LYS A 6 83.696 4.611 9.465 1.00 3.45 H new ATOM 0 HZ3 LYS A 6 82.969 4.161 10.932 1.00 3.45 H new ATOM 106 N ALA A 7 81.053 -0.705 6.151 1.00 1.45 N ATOM 107 CA ALA A 7 82.124 -1.231 5.256 1.00 1.74 C ATOM 108 C ALA A 7 81.507 -2.082 4.143 1.00 1.74 C ATOM 109 O ALA A 7 82.013 -2.142 3.040 1.00 1.92 O ATOM 110 CB ALA A 7 83.010 -2.091 6.159 1.00 1.95 C ATOM 0 H ALA A 7 80.862 -1.271 6.978 1.00 1.45 H new ATOM 0 HA ALA A 7 82.689 -0.433 4.773 1.00 1.74 H new ATOM 0 HB1 ALA A 7 83.825 -2.515 5.572 1.00 1.95 H new ATOM 0 HB2 ALA A 7 83.421 -1.475 6.958 1.00 1.95 H new ATOM 0 HB3 ALA A 7 82.416 -2.897 6.591 1.00 1.95 H new ATOM 116 N ALA A 8 80.417 -2.742 4.426 1.00 1.60 N ATOM 117 CA ALA A 8 79.766 -3.590 3.386 1.00 1.68 C ATOM 118 C ALA A 8 79.128 -2.713 2.306 1.00 1.49 C ATOM 119 O ALA A 8 79.016 -3.104 1.162 1.00 1.62 O ATOM 120 CB ALA A 8 78.692 -4.380 4.135 1.00 1.71 C ATOM 0 H ALA A 8 79.949 -2.731 5.332 1.00 1.60 H new ATOM 0 HA ALA A 8 80.479 -4.243 2.883 1.00 1.68 H new ATOM 0 HB1 ALA A 8 78.165 -5.031 3.437 1.00 1.71 H new ATOM 0 HB2 ALA A 8 79.160 -4.985 4.912 1.00 1.71 H new ATOM 0 HB3 ALA A 8 77.984 -3.689 4.591 1.00 1.71 H new ATOM 126 N VAL A 9 78.709 -1.529 2.661 1.00 1.25 N ATOM 127 CA VAL A 9 78.078 -0.629 1.653 1.00 1.20 C ATOM 128 C VAL A 9 79.155 0.054 0.805 1.00 1.40 C ATOM 129 O VAL A 9 78.975 0.290 -0.373 1.00 1.41 O ATOM 130 CB VAL A 9 77.305 0.406 2.471 1.00 1.13 C ATOM 131 CG1 VAL A 9 76.775 1.499 1.541 1.00 1.83 C ATOM 132 CG2 VAL A 9 76.131 -0.274 3.176 1.00 1.52 C ATOM 0 H VAL A 9 78.776 -1.146 3.604 1.00 1.25 H new ATOM 0 HA VAL A 9 77.429 -1.172 0.966 1.00 1.20 H new ATOM 0 HB VAL A 9 77.968 0.850 3.214 1.00 1.13 H new ATOM 0 HG11 VAL A 9 76.224 2.237 2.124 1.00 1.83 H new ATOM 0 HG12 VAL A 9 77.611 1.985 1.037 1.00 1.83 H new ATOM 0 HG13 VAL A 9 76.112 1.055 0.798 1.00 1.83 H new ATOM 0 HG21 VAL A 9 75.580 0.464 3.759 1.00 1.52 H new ATOM 0 HG22 VAL A 9 75.468 -0.718 2.433 1.00 1.52 H new ATOM 0 HG23 VAL A 9 76.507 -1.053 3.839 1.00 1.52 H new ATOM 142 N GLU A 10 80.274 0.376 1.397 1.00 1.64 N ATOM 143 CA GLU A 10 81.360 1.046 0.626 1.00 1.94 C ATOM 144 C GLU A 10 82.108 0.022 -0.232 1.00 1.97 C ATOM 145 O GLU A 10 82.706 0.357 -1.235 1.00 2.19 O ATOM 146 CB GLU A 10 82.290 1.639 1.686 1.00 2.23 C ATOM 147 CG GLU A 10 82.588 3.101 1.345 1.00 2.75 C ATOM 148 CD GLU A 10 82.581 3.935 2.627 1.00 3.11 C ATOM 149 OE1 GLU A 10 81.580 3.905 3.325 1.00 3.61 O ATOM 150 OE2 GLU A 10 83.577 4.590 2.889 1.00 3.35 O ATOM 0 H GLU A 10 80.482 0.204 2.381 1.00 1.64 H new ATOM 0 HA GLU A 10 80.976 1.808 -0.052 1.00 1.94 H new ATOM 0 HB2 GLU A 10 81.826 1.571 2.670 1.00 2.23 H new ATOM 0 HB3 GLU A 10 83.218 1.069 1.731 1.00 2.23 H new ATOM 0 HG2 GLU A 10 83.557 3.180 0.852 1.00 2.75 H new ATOM 0 HG3 GLU A 10 81.843 3.482 0.647 1.00 2.75 H new ATOM 157 N GLN A 11 82.078 -1.224 0.155 1.00 1.87 N ATOM 158 CA GLN A 11 82.787 -2.269 -0.636 1.00 2.00 C ATOM 159 C GLN A 11 82.220 -2.335 -2.055 1.00 1.46 C ATOM 160 O GLN A 11 82.870 -2.794 -2.974 1.00 1.69 O ATOM 161 CB GLN A 11 82.517 -3.575 0.110 1.00 2.54 C ATOM 162 CG GLN A 11 83.826 -4.113 0.689 1.00 3.27 C ATOM 163 CD GLN A 11 84.120 -3.420 2.020 1.00 3.83 C ATOM 164 OE1 GLN A 11 83.863 -4.043 3.138 1.00 4.41 O flip ATOM 165 NE2 GLN A 11 84.589 -2.300 2.044 1.00 3.95 N flip ATOM 0 H GLN A 11 81.593 -1.564 0.985 1.00 1.87 H new ATOM 0 HA GLN A 11 83.853 -2.064 -0.731 1.00 2.00 H new ATOM 0 HB2 GLN A 11 81.796 -3.407 0.910 1.00 2.54 H new ATOM 0 HB3 GLN A 11 82.078 -4.308 -0.566 1.00 2.54 H new ATOM 0 HG2 GLN A 11 83.755 -5.191 0.836 1.00 3.27 H new ATOM 0 HG3 GLN A 11 84.643 -3.940 -0.011 1.00 3.27 H new ATOM 0 HE21 GLN A 11 84.790 -1.813 1.171 1.00 3.95 H new ATOM 0 HE22 GLN A 11 84.782 -1.847 2.937 1.00 3.95 H new ATOM 174 N LEU A 12 81.011 -1.881 -2.243 1.00 1.14 N ATOM 175 CA LEU A 12 80.401 -1.919 -3.604 1.00 1.23 C ATOM 176 C LEU A 12 81.262 -1.127 -4.593 1.00 1.75 C ATOM 177 O LEU A 12 81.753 -0.058 -4.287 1.00 2.52 O ATOM 178 CB LEU A 12 79.031 -1.262 -3.440 1.00 1.10 C ATOM 179 CG LEU A 12 78.200 -2.053 -2.428 1.00 1.16 C ATOM 180 CD1 LEU A 12 76.840 -1.377 -2.246 1.00 1.74 C ATOM 181 CD2 LEU A 12 77.994 -3.480 -2.942 1.00 1.62 C ATOM 0 H LEU A 12 80.418 -1.485 -1.513 1.00 1.14 H new ATOM 0 HA LEU A 12 80.323 -2.934 -3.994 1.00 1.23 H new ATOM 0 HB2 LEU A 12 79.148 -0.232 -3.103 1.00 1.10 H new ATOM 0 HB3 LEU A 12 78.516 -1.227 -4.400 1.00 1.10 H new ATOM 0 HG LEU A 12 78.723 -2.082 -1.472 1.00 1.16 H new ATOM 0 HD11 LEU A 12 76.247 -1.940 -1.525 1.00 1.74 H new ATOM 0 HD12 LEU A 12 76.985 -0.360 -1.881 1.00 1.74 H new ATOM 0 HD13 LEU A 12 76.317 -1.348 -3.202 1.00 1.74 H new ATOM 0 HD21 LEU A 12 77.402 -4.044 -2.221 1.00 1.62 H new ATOM 0 HD22 LEU A 12 77.471 -3.450 -3.898 1.00 1.62 H new ATOM 0 HD23 LEU A 12 78.962 -3.963 -3.073 1.00 1.62 H new ATOM 193 N THR A 13 81.449 -1.643 -5.778 1.00 1.74 N ATOM 194 CA THR A 13 82.277 -0.921 -6.787 1.00 2.37 C ATOM 195 C THR A 13 81.636 0.428 -7.130 1.00 2.28 C ATOM 196 O THR A 13 80.431 0.575 -7.117 1.00 1.84 O ATOM 197 CB THR A 13 82.293 -1.835 -8.014 1.00 2.87 C ATOM 198 OG1 THR A 13 80.994 -1.875 -8.589 1.00 2.80 O ATOM 199 CG2 THR A 13 82.713 -3.244 -7.597 1.00 3.47 C ATOM 0 H THR A 13 81.064 -2.534 -6.091 1.00 1.74 H new ATOM 0 HA THR A 13 83.282 -0.711 -6.422 1.00 2.37 H new ATOM 0 HB THR A 13 83.003 -1.450 -8.746 1.00 2.87 H new ATOM 0 HG1 THR A 13 81.003 -2.459 -9.376 1.00 2.80 H new ATOM 0 HG21 THR A 13 82.724 -3.894 -8.472 1.00 3.47 H new ATOM 0 HG22 THR A 13 83.710 -3.211 -7.157 1.00 3.47 H new ATOM 0 HG23 THR A 13 82.005 -3.633 -6.865 1.00 3.47 H new ATOM 207 N GLU A 14 82.435 1.414 -7.438 1.00 2.79 N ATOM 208 CA GLU A 14 81.871 2.753 -7.780 1.00 2.85 C ATOM 209 C GLU A 14 80.862 2.625 -8.925 1.00 2.54 C ATOM 210 O GLU A 14 79.795 3.206 -8.893 1.00 2.21 O ATOM 211 CB GLU A 14 83.074 3.591 -8.216 1.00 3.57 C ATOM 212 CG GLU A 14 83.352 4.671 -7.167 1.00 3.91 C ATOM 213 CD GLU A 14 84.854 4.957 -7.112 1.00 4.24 C ATOM 214 OE1 GLU A 14 85.312 5.761 -7.908 1.00 4.48 O ATOM 215 OE2 GLU A 14 85.519 4.371 -6.274 1.00 4.66 O ATOM 0 H GLU A 14 83.453 1.351 -7.468 1.00 2.79 H new ATOM 0 HA GLU A 14 81.343 3.205 -6.941 1.00 2.85 H new ATOM 0 HB2 GLU A 14 83.950 2.953 -8.338 1.00 3.57 H new ATOM 0 HB3 GLU A 14 82.878 4.052 -9.184 1.00 3.57 H new ATOM 0 HG2 GLU A 14 82.807 5.582 -7.415 1.00 3.91 H new ATOM 0 HG3 GLU A 14 82.998 4.343 -6.190 1.00 3.91 H new ATOM 222 N GLU A 15 81.189 1.868 -9.936 1.00 2.73 N ATOM 223 CA GLU A 15 80.247 1.705 -11.081 1.00 2.59 C ATOM 224 C GLU A 15 78.922 1.113 -10.592 1.00 2.19 C ATOM 225 O GLU A 15 77.913 1.187 -11.265 1.00 2.08 O ATOM 226 CB GLU A 15 80.946 0.738 -12.038 1.00 3.01 C ATOM 227 CG GLU A 15 81.497 -0.451 -11.251 1.00 3.67 C ATOM 228 CD GLU A 15 83.019 -0.507 -11.409 1.00 4.32 C ATOM 229 OE1 GLU A 15 83.616 0.544 -11.578 1.00 4.98 O ATOM 230 OE2 GLU A 15 83.560 -1.598 -11.357 1.00 4.51 O ATOM 0 H GLU A 15 82.067 1.355 -10.019 1.00 2.73 H new ATOM 0 HA GLU A 15 80.014 2.655 -11.563 1.00 2.59 H new ATOM 0 HB2 GLU A 15 80.245 0.391 -12.797 1.00 3.01 H new ATOM 0 HB3 GLU A 15 81.755 1.248 -12.560 1.00 3.01 H new ATOM 0 HG2 GLU A 15 81.233 -0.357 -10.198 1.00 3.67 H new ATOM 0 HG3 GLU A 15 81.049 -1.378 -11.610 1.00 3.67 H new ATOM 237 N GLN A 16 78.917 0.526 -9.426 1.00 2.04 N ATOM 238 CA GLN A 16 77.656 -0.069 -8.896 1.00 1.73 C ATOM 239 C GLN A 16 76.783 1.014 -8.258 1.00 1.35 C ATOM 240 O GLN A 16 75.701 1.308 -8.727 1.00 1.17 O ATOM 241 CB GLN A 16 78.109 -1.083 -7.844 1.00 1.74 C ATOM 242 CG GLN A 16 76.912 -1.925 -7.396 1.00 2.16 C ATOM 243 CD GLN A 16 77.357 -3.372 -7.177 1.00 2.30 C ATOM 244 OE1 GLN A 16 78.484 -3.622 -6.800 1.00 3.06 O ATOM 245 NE2 GLN A 16 76.512 -4.341 -7.398 1.00 2.19 N ATOM 0 H GLN A 16 79.730 0.433 -8.818 1.00 2.04 H new ATOM 0 HA GLN A 16 77.058 -0.533 -9.680 1.00 1.73 H new ATOM 0 HB2 GLN A 16 78.886 -1.727 -8.256 1.00 1.74 H new ATOM 0 HB3 GLN A 16 78.544 -0.566 -6.989 1.00 1.74 H new ATOM 0 HG2 GLN A 16 76.493 -1.519 -6.475 1.00 2.16 H new ATOM 0 HG3 GLN A 16 76.125 -1.886 -8.149 1.00 2.16 H new ATOM 0 HE21 GLN A 16 75.566 -4.130 -7.715 1.00 2.19 H new ATOM 0 HE22 GLN A 16 76.798 -5.310 -7.254 1.00 2.19 H new ATOM 254 N LYS A 17 77.242 1.612 -7.192 1.00 1.41 N ATOM 255 CA LYS A 17 76.434 2.676 -6.531 1.00 1.21 C ATOM 256 C LYS A 17 76.020 3.733 -7.558 1.00 1.08 C ATOM 257 O LYS A 17 74.992 4.367 -7.433 1.00 0.97 O ATOM 258 CB LYS A 17 77.360 3.283 -5.476 1.00 1.52 C ATOM 259 CG LYS A 17 76.902 2.848 -4.083 1.00 2.28 C ATOM 260 CD LYS A 17 78.125 2.562 -3.210 1.00 2.64 C ATOM 261 CE LYS A 17 78.931 3.848 -3.024 1.00 2.74 C ATOM 262 NZ LYS A 17 79.825 3.577 -1.863 1.00 2.91 N ATOM 0 H LYS A 17 78.139 1.410 -6.751 1.00 1.41 H new ATOM 0 HA LYS A 17 75.518 2.286 -6.088 1.00 1.21 H new ATOM 0 HB2 LYS A 17 78.387 2.961 -5.650 1.00 1.52 H new ATOM 0 HB3 LYS A 17 77.350 4.370 -5.551 1.00 1.52 H new ATOM 0 HG2 LYS A 17 76.292 3.629 -3.629 1.00 2.28 H new ATOM 0 HG3 LYS A 17 76.277 1.958 -4.155 1.00 2.28 H new ATOM 0 HD2 LYS A 17 77.811 2.174 -2.241 1.00 2.64 H new ATOM 0 HD3 LYS A 17 78.745 1.795 -3.674 1.00 2.64 H new ATOM 0 HE2 LYS A 17 79.507 4.086 -3.918 1.00 2.74 H new ATOM 0 HE3 LYS A 17 78.278 4.699 -2.829 1.00 2.74 H new ATOM 0 HZ1 LYS A 17 80.411 4.415 -1.673 1.00 2.91 H new ATOM 0 HZ2 LYS A 17 79.249 3.360 -1.025 1.00 2.91 H new ATOM 0 HZ3 LYS A 17 80.440 2.767 -2.080 1.00 2.91 H new ATOM 276 N ASN A 18 76.816 3.924 -8.575 1.00 1.19 N ATOM 277 CA ASN A 18 76.470 4.937 -9.613 1.00 1.13 C ATOM 278 C ASN A 18 75.118 4.601 -10.245 1.00 0.92 C ATOM 279 O ASN A 18 74.382 5.472 -10.662 1.00 0.77 O ATOM 280 CB ASN A 18 77.587 4.833 -10.651 1.00 1.38 C ATOM 281 CG ASN A 18 78.355 6.155 -10.709 1.00 1.81 C ATOM 282 OD1 ASN A 18 77.790 7.209 -10.500 1.00 1.98 O ATOM 283 ND2 ASN A 18 79.630 6.143 -10.987 1.00 2.51 N ATOM 0 H ASN A 18 77.690 3.423 -8.732 1.00 1.19 H new ATOM 0 HA ASN A 18 76.388 5.943 -9.201 1.00 1.13 H new ATOM 0 HB2 ASN A 18 78.263 4.018 -10.392 1.00 1.38 H new ATOM 0 HB3 ASN A 18 77.168 4.601 -11.630 1.00 1.38 H new ATOM 0 HD21 ASN A 18 80.151 7.019 -11.029 1.00 2.51 H new ATOM 0 HD22 ASN A 18 80.105 5.258 -11.163 1.00 2.51 H new ATOM 290 N GLU A 19 74.786 3.341 -10.317 1.00 1.02 N ATOM 291 CA GLU A 19 73.483 2.947 -10.920 1.00 0.98 C ATOM 292 C GLU A 19 72.362 3.082 -9.887 1.00 0.83 C ATOM 293 O GLU A 19 71.229 3.371 -10.220 1.00 0.82 O ATOM 294 CB GLU A 19 73.663 1.484 -11.329 1.00 1.25 C ATOM 295 CG GLU A 19 74.102 1.414 -12.793 1.00 1.54 C ATOM 296 CD GLU A 19 73.270 0.359 -13.526 1.00 2.01 C ATOM 297 OE1 GLU A 19 73.429 -0.811 -13.217 1.00 2.48 O ATOM 298 OE2 GLU A 19 72.489 0.739 -14.383 1.00 2.60 O ATOM 0 H GLU A 19 75.362 2.568 -9.984 1.00 1.02 H new ATOM 0 HA GLU A 19 73.212 3.576 -11.767 1.00 0.98 H new ATOM 0 HB2 GLU A 19 74.407 1.006 -10.692 1.00 1.25 H new ATOM 0 HB3 GLU A 19 72.729 0.939 -11.192 1.00 1.25 H new ATOM 0 HG2 GLU A 19 73.976 2.387 -13.268 1.00 1.54 H new ATOM 0 HG3 GLU A 19 75.161 1.164 -12.854 1.00 1.54 H new ATOM 305 N PHE A 20 72.667 2.876 -8.635 1.00 0.83 N ATOM 306 CA PHE A 20 71.615 2.994 -7.584 1.00 0.78 C ATOM 307 C PHE A 20 71.190 4.457 -7.422 1.00 0.69 C ATOM 308 O PHE A 20 70.072 4.751 -7.049 1.00 0.74 O ATOM 309 CB PHE A 20 72.274 2.484 -6.300 1.00 0.94 C ATOM 310 CG PHE A 20 72.157 0.980 -6.237 1.00 1.20 C ATOM 311 CD1 PHE A 20 73.027 0.178 -6.986 1.00 2.07 C ATOM 312 CD2 PHE A 20 71.178 0.386 -5.431 1.00 1.96 C ATOM 313 CE1 PHE A 20 72.918 -1.217 -6.927 1.00 2.93 C ATOM 314 CE2 PHE A 20 71.069 -1.008 -5.373 1.00 2.88 C ATOM 315 CZ PHE A 20 71.939 -1.810 -6.121 1.00 3.19 C ATOM 0 H PHE A 20 73.597 2.632 -8.294 1.00 0.83 H new ATOM 0 HA PHE A 20 70.718 2.427 -7.835 1.00 0.78 H new ATOM 0 HB2 PHE A 20 73.323 2.779 -6.275 1.00 0.94 H new ATOM 0 HB3 PHE A 20 71.796 2.933 -5.430 1.00 0.94 H new ATOM 0 HD1 PHE A 20 73.782 0.635 -7.609 1.00 2.07 H new ATOM 0 HD2 PHE A 20 70.507 1.004 -4.854 1.00 1.96 H new ATOM 0 HE1 PHE A 20 73.590 -1.836 -7.504 1.00 2.93 H new ATOM 0 HE2 PHE A 20 70.314 -1.465 -4.751 1.00 2.88 H new ATOM 0 HZ PHE A 20 71.855 -2.886 -6.076 1.00 3.19 H new ATOM 325 N LYS A 21 72.074 5.376 -7.701 1.00 0.73 N ATOM 326 CA LYS A 21 71.719 6.818 -7.563 1.00 0.83 C ATOM 327 C LYS A 21 70.538 7.165 -8.475 1.00 0.81 C ATOM 328 O LYS A 21 69.536 7.692 -8.034 1.00 0.97 O ATOM 329 CB LYS A 21 72.972 7.579 -7.994 1.00 1.00 C ATOM 330 CG LYS A 21 72.845 9.046 -7.580 1.00 1.37 C ATOM 331 CD LYS A 21 73.797 9.900 -8.419 1.00 1.81 C ATOM 332 CE LYS A 21 75.233 9.693 -7.932 1.00 2.52 C ATOM 333 NZ LYS A 21 75.981 9.222 -9.130 1.00 3.32 N ATOM 0 H LYS A 21 73.026 5.191 -8.018 1.00 0.73 H new ATOM 0 HA LYS A 21 71.418 7.072 -6.547 1.00 0.83 H new ATOM 0 HB2 LYS A 21 73.856 7.136 -7.535 1.00 1.00 H new ATOM 0 HB3 LYS A 21 73.102 7.505 -9.074 1.00 1.00 H new ATOM 0 HG2 LYS A 21 71.818 9.386 -7.718 1.00 1.37 H new ATOM 0 HG3 LYS A 21 73.078 9.157 -6.521 1.00 1.37 H new ATOM 0 HD2 LYS A 21 73.716 9.627 -9.471 1.00 1.81 H new ATOM 0 HD3 LYS A 21 73.523 10.952 -8.341 1.00 1.81 H new ATOM 0 HE2 LYS A 21 75.655 10.619 -7.542 1.00 2.52 H new ATOM 0 HE3 LYS A 21 75.275 8.960 -7.127 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 76.976 9.058 -8.876 1.00 3.32 H new ATOM 0 HZ2 LYS A 21 75.561 8.335 -9.475 1.00 3.32 H new ATOM 0 HZ3 LYS A 21 75.929 9.943 -9.877 1.00 3.32 H new ATOM 347 N ALA A 22 70.648 6.875 -9.743 1.00 0.78 N ATOM 348 CA ALA A 22 69.529 7.191 -10.677 1.00 0.87 C ATOM 349 C ALA A 22 68.210 6.641 -10.127 1.00 0.81 C ATOM 350 O ALA A 22 67.227 7.347 -10.022 1.00 0.83 O ATOM 351 CB ALA A 22 69.895 6.493 -11.988 1.00 0.97 C ATOM 0 H ALA A 22 71.462 6.434 -10.172 1.00 0.78 H new ATOM 0 HA ALA A 22 69.395 8.264 -10.811 1.00 0.87 H new ATOM 0 HB1 ALA A 22 69.117 6.679 -12.729 1.00 0.97 H new ATOM 0 HB2 ALA A 22 70.845 6.882 -12.354 1.00 0.97 H new ATOM 0 HB3 ALA A 22 69.984 5.420 -11.817 1.00 0.97 H new ATOM 357 N ALA A 23 68.181 5.384 -9.775 1.00 0.80 N ATOM 358 CA ALA A 23 66.926 4.788 -9.231 1.00 0.81 C ATOM 359 C ALA A 23 66.467 5.563 -7.993 1.00 0.74 C ATOM 360 O ALA A 23 65.319 5.941 -7.875 1.00 0.77 O ATOM 361 CB ALA A 23 67.301 3.354 -8.855 1.00 0.89 C ATOM 0 H ALA A 23 68.972 4.744 -9.840 1.00 0.80 H new ATOM 0 HA ALA A 23 66.107 4.821 -9.949 1.00 0.81 H new ATOM 0 HB1 ALA A 23 66.428 2.845 -8.445 1.00 0.89 H new ATOM 0 HB2 ALA A 23 67.647 2.824 -9.742 1.00 0.89 H new ATOM 0 HB3 ALA A 23 68.096 3.369 -8.109 1.00 0.89 H new ATOM 367 N PHE A 24 67.354 5.801 -7.068 1.00 0.71 N ATOM 368 CA PHE A 24 66.970 6.550 -5.837 1.00 0.72 C ATOM 369 C PHE A 24 66.095 7.756 -6.198 1.00 0.71 C ATOM 370 O PHE A 24 65.101 8.027 -5.555 1.00 0.73 O ATOM 371 CB PHE A 24 68.299 7.006 -5.230 1.00 0.82 C ATOM 372 CG PHE A 24 68.055 8.128 -4.248 1.00 1.04 C ATOM 373 CD1 PHE A 24 67.425 7.865 -3.025 1.00 1.51 C ATOM 374 CD2 PHE A 24 68.457 9.431 -4.564 1.00 1.81 C ATOM 375 CE1 PHE A 24 67.198 8.907 -2.118 1.00 1.88 C ATOM 376 CE2 PHE A 24 68.229 10.472 -3.656 1.00 2.09 C ATOM 377 CZ PHE A 24 67.600 10.211 -2.434 1.00 1.85 C ATOM 0 H PHE A 24 68.330 5.509 -7.110 1.00 0.71 H new ATOM 0 HA PHE A 24 66.390 5.942 -5.143 1.00 0.72 H new ATOM 0 HB2 PHE A 24 68.786 6.170 -4.727 1.00 0.82 H new ATOM 0 HB3 PHE A 24 68.974 7.341 -6.018 1.00 0.82 H new ATOM 0 HD1 PHE A 24 67.115 6.859 -2.782 1.00 1.51 H new ATOM 0 HD2 PHE A 24 68.943 9.633 -5.507 1.00 1.81 H new ATOM 0 HE1 PHE A 24 66.713 8.705 -1.174 1.00 1.88 H new ATOM 0 HE2 PHE A 24 68.539 11.478 -3.899 1.00 2.09 H new ATOM 0 HZ PHE A 24 67.424 11.015 -1.734 1.00 1.85 H new ATOM 387 N ASP A 25 66.462 8.485 -7.217 1.00 0.81 N ATOM 388 CA ASP A 25 65.656 9.677 -7.613 1.00 0.97 C ATOM 389 C ASP A 25 64.323 9.243 -8.230 1.00 1.04 C ATOM 390 O ASP A 25 63.446 10.051 -8.464 1.00 1.23 O ATOM 391 CB ASP A 25 66.512 10.402 -8.651 1.00 1.18 C ATOM 392 CG ASP A 25 67.643 11.152 -7.945 1.00 1.57 C ATOM 393 OD1 ASP A 25 67.511 11.404 -6.759 1.00 2.18 O ATOM 394 OD2 ASP A 25 68.622 11.464 -8.604 1.00 1.98 O ATOM 0 H ASP A 25 67.285 8.307 -7.793 1.00 0.81 H new ATOM 0 HA ASP A 25 65.416 10.312 -6.760 1.00 0.97 H new ATOM 0 HB2 ASP A 25 66.924 9.686 -9.362 1.00 1.18 H new ATOM 0 HB3 ASP A 25 65.898 11.100 -9.221 1.00 1.18 H new ATOM 399 N ILE A 26 64.164 7.979 -8.502 1.00 0.99 N ATOM 400 CA ILE A 26 62.892 7.500 -9.110 1.00 1.18 C ATOM 401 C ILE A 26 61.795 7.378 -8.046 1.00 1.09 C ATOM 402 O ILE A 26 60.646 7.690 -8.289 1.00 1.23 O ATOM 403 CB ILE A 26 63.232 6.129 -9.689 1.00 1.38 C ATOM 404 CG1 ILE A 26 64.359 6.277 -10.714 1.00 1.55 C ATOM 405 CG2 ILE A 26 61.997 5.542 -10.369 1.00 1.60 C ATOM 406 CD1 ILE A 26 63.851 7.066 -11.921 1.00 1.61 C ATOM 0 H ILE A 26 64.861 7.255 -8.329 1.00 0.99 H new ATOM 0 HA ILE A 26 62.514 8.187 -9.867 1.00 1.18 H new ATOM 0 HB ILE A 26 63.554 5.464 -8.887 1.00 1.38 H new ATOM 0 HG12 ILE A 26 65.210 6.789 -10.264 1.00 1.55 H new ATOM 0 HG13 ILE A 26 64.709 5.294 -11.030 1.00 1.55 H new ATOM 0 HG21 ILE A 26 62.240 4.563 -10.782 1.00 1.60 H new ATOM 0 HG22 ILE A 26 61.194 5.439 -9.639 1.00 1.60 H new ATOM 0 HG23 ILE A 26 61.674 6.205 -11.172 1.00 1.60 H new ATOM 0 HD11 ILE A 26 64.654 7.171 -12.651 1.00 1.61 H new ATOM 0 HD12 ILE A 26 63.014 6.536 -12.376 1.00 1.61 H new ATOM 0 HD13 ILE A 26 63.523 8.054 -11.598 1.00 1.61 H new ATOM 418 N PHE A 27 62.136 6.921 -6.872 1.00 0.94 N ATOM 419 CA PHE A 27 61.107 6.774 -5.802 1.00 0.95 C ATOM 420 C PHE A 27 60.791 8.136 -5.178 1.00 0.79 C ATOM 421 O PHE A 27 59.664 8.423 -4.827 1.00 0.87 O ATOM 422 CB PHE A 27 61.739 5.845 -4.761 1.00 1.05 C ATOM 423 CG PHE A 27 62.473 4.722 -5.457 1.00 1.28 C ATOM 424 CD1 PHE A 27 61.755 3.688 -6.068 1.00 1.67 C ATOM 425 CD2 PHE A 27 63.873 4.716 -5.488 1.00 1.97 C ATOM 426 CE1 PHE A 27 62.436 2.648 -6.712 1.00 1.91 C ATOM 427 CE2 PHE A 27 64.555 3.676 -6.132 1.00 2.24 C ATOM 428 CZ PHE A 27 63.836 2.642 -6.745 1.00 1.91 C ATOM 0 H PHE A 27 63.081 6.643 -6.607 1.00 0.94 H new ATOM 0 HA PHE A 27 60.170 6.375 -6.189 1.00 0.95 H new ATOM 0 HB2 PHE A 27 62.428 6.406 -4.130 1.00 1.05 H new ATOM 0 HB3 PHE A 27 60.968 5.438 -4.107 1.00 1.05 H new ATOM 0 HD1 PHE A 27 60.675 3.692 -6.043 1.00 1.67 H new ATOM 0 HD2 PHE A 27 64.427 5.514 -5.015 1.00 1.97 H new ATOM 0 HE1 PHE A 27 61.881 1.850 -7.183 1.00 1.91 H new ATOM 0 HE2 PHE A 27 65.635 3.671 -6.156 1.00 2.24 H new ATOM 0 HZ PHE A 27 64.361 1.840 -7.243 1.00 1.91 H new ATOM 438 N VAL A 28 61.780 8.975 -5.032 1.00 0.76 N ATOM 439 CA VAL A 28 61.539 10.314 -4.427 1.00 0.78 C ATOM 440 C VAL A 28 60.813 11.226 -5.419 1.00 0.97 C ATOM 441 O VAL A 28 60.477 12.352 -5.110 1.00 1.39 O ATOM 442 CB VAL A 28 62.934 10.852 -4.120 1.00 0.77 C ATOM 443 CG1 VAL A 28 63.752 9.769 -3.415 1.00 1.33 C ATOM 444 CG2 VAL A 28 63.627 11.244 -5.427 1.00 1.34 C ATOM 0 H VAL A 28 62.745 8.790 -5.306 1.00 0.76 H new ATOM 0 HA VAL A 28 60.912 10.263 -3.537 1.00 0.78 H new ATOM 0 HB VAL A 28 62.854 11.726 -3.474 1.00 0.77 H new ATOM 0 HG11 VAL A 28 64.749 10.151 -3.195 1.00 1.33 H new ATOM 0 HG12 VAL A 28 63.258 9.487 -2.485 1.00 1.33 H new ATOM 0 HG13 VAL A 28 63.833 8.895 -4.062 1.00 1.33 H new ATOM 0 HG21 VAL A 28 64.623 11.628 -5.209 1.00 1.34 H new ATOM 0 HG22 VAL A 28 63.708 10.369 -6.072 1.00 1.34 H new ATOM 0 HG23 VAL A 28 63.043 12.014 -5.932 1.00 1.34 H new ATOM 454 N LEU A 29 60.568 10.750 -6.609 1.00 1.11 N ATOM 455 CA LEU A 29 59.862 11.593 -7.616 1.00 1.39 C ATOM 456 C LEU A 29 58.670 12.302 -6.970 1.00 1.56 C ATOM 457 O LEU A 29 58.343 13.422 -7.308 1.00 1.98 O ATOM 458 CB LEU A 29 59.385 10.615 -8.690 1.00 1.45 C ATOM 459 CG LEU A 29 59.891 11.073 -10.058 1.00 1.71 C ATOM 460 CD1 LEU A 29 61.387 10.778 -10.174 1.00 2.28 C ATOM 461 CD2 LEU A 29 59.137 10.321 -11.156 1.00 2.41 C ATOM 0 H LEU A 29 60.825 9.816 -6.927 1.00 1.11 H new ATOM 0 HA LEU A 29 60.507 12.368 -8.029 1.00 1.39 H new ATOM 0 HB2 LEU A 29 59.752 9.612 -8.472 1.00 1.45 H new ATOM 0 HB3 LEU A 29 58.296 10.563 -8.692 1.00 1.45 H new ATOM 0 HG LEU A 29 59.723 12.144 -10.168 1.00 1.71 H new ATOM 0 HD11 LEU A 29 61.748 11.105 -11.149 1.00 2.28 H new ATOM 0 HD12 LEU A 29 61.925 11.312 -9.391 1.00 2.28 H new ATOM 0 HD13 LEU A 29 61.556 9.707 -10.065 1.00 2.28 H new ATOM 0 HD21 LEU A 29 59.496 10.646 -12.132 1.00 2.41 H new ATOM 0 HD22 LEU A 29 59.306 9.250 -11.045 1.00 2.41 H new ATOM 0 HD23 LEU A 29 58.070 10.530 -11.074 1.00 2.41 H new ATOM 473 N GLY A 30 58.017 11.657 -6.042 1.00 1.92 N ATOM 474 CA GLY A 30 56.846 12.295 -5.377 1.00 2.16 C ATOM 475 C GLY A 30 57.250 12.785 -3.986 1.00 1.95 C ATOM 476 O GLY A 30 56.515 13.495 -3.329 1.00 2.01 O ATOM 0 H GLY A 30 58.243 10.717 -5.716 1.00 1.92 H new ATOM 0 HA2 GLY A 30 56.485 13.130 -5.977 1.00 2.16 H new ATOM 0 HA3 GLY A 30 56.026 11.581 -5.298 1.00 2.16 H new ATOM 480 N ALA A 31 58.416 12.413 -3.531 1.00 1.94 N ATOM 481 CA ALA A 31 58.867 12.860 -2.180 1.00 1.87 C ATOM 482 C ALA A 31 58.987 14.386 -2.140 1.00 2.03 C ATOM 483 O ALA A 31 58.697 15.066 -3.104 1.00 2.28 O ATOM 484 CB ALA A 31 60.238 12.208 -1.987 1.00 1.50 C ATOM 0 H ALA A 31 59.075 11.820 -4.035 1.00 1.94 H new ATOM 0 HA ALA A 31 58.166 12.577 -1.395 1.00 1.87 H new ATOM 0 HB1 ALA A 31 60.640 12.488 -1.013 1.00 1.50 H new ATOM 0 HB2 ALA A 31 60.136 11.124 -2.040 1.00 1.50 H new ATOM 0 HB3 ALA A 31 60.916 12.547 -2.771 1.00 1.50 H new ATOM 490 N GLU A 32 59.414 14.928 -1.031 1.00 2.22 N ATOM 491 CA GLU A 32 59.554 16.410 -0.930 1.00 2.52 C ATOM 492 C GLU A 32 61.032 16.789 -0.797 1.00 2.19 C ATOM 493 O GLU A 32 61.526 17.651 -1.495 1.00 2.44 O ATOM 494 CB GLU A 32 58.787 16.797 0.335 1.00 3.02 C ATOM 495 CG GLU A 32 57.297 16.508 0.140 1.00 3.65 C ATOM 496 CD GLU A 32 56.784 15.668 1.311 1.00 4.03 C ATOM 497 OE1 GLU A 32 56.460 16.248 2.333 1.00 4.34 O ATOM 498 OE2 GLU A 32 56.726 14.458 1.164 1.00 4.40 O ATOM 0 H GLU A 32 59.672 14.409 -0.191 1.00 2.22 H new ATOM 0 HA GLU A 32 59.169 16.923 -1.811 1.00 2.52 H new ATOM 0 HB2 GLU A 32 59.168 16.237 1.189 1.00 3.02 H new ATOM 0 HB3 GLU A 32 58.937 17.854 0.555 1.00 3.02 H new ATOM 0 HG2 GLU A 32 56.739 17.442 0.077 1.00 3.65 H new ATOM 0 HG3 GLU A 32 57.138 15.978 -0.799 1.00 3.65 H new ATOM 505 N ASP A 33 61.740 16.151 0.096 1.00 1.88 N ATOM 506 CA ASP A 33 63.184 16.475 0.273 1.00 1.82 C ATOM 507 C ASP A 33 64.042 15.567 -0.611 1.00 1.49 C ATOM 508 O ASP A 33 65.181 15.869 -0.909 1.00 1.70 O ATOM 509 CB ASP A 33 63.474 16.211 1.750 1.00 2.02 C ATOM 510 CG ASP A 33 63.166 14.748 2.077 1.00 2.43 C ATOM 511 OD1 ASP A 33 62.281 14.194 1.447 1.00 2.98 O ATOM 512 OD2 ASP A 33 63.821 14.207 2.952 1.00 2.79 O ATOM 0 H ASP A 33 61.381 15.420 0.710 1.00 1.88 H new ATOM 0 HA ASP A 33 63.412 17.503 -0.009 1.00 1.82 H new ATOM 0 HB2 ASP A 33 64.518 16.432 1.972 1.00 2.02 H new ATOM 0 HB3 ASP A 33 62.869 16.869 2.374 1.00 2.02 H new ATOM 517 N GLY A 34 63.506 14.453 -1.027 1.00 1.25 N ATOM 518 CA GLY A 34 64.292 13.524 -1.888 1.00 1.06 C ATOM 519 C GLY A 34 64.615 12.255 -1.101 1.00 0.97 C ATOM 520 O GLY A 34 65.761 11.959 -0.822 1.00 1.19 O ATOM 0 H GLY A 34 62.558 14.146 -0.808 1.00 1.25 H new ATOM 0 HA2 GLY A 34 63.725 13.275 -2.785 1.00 1.06 H new ATOM 0 HA3 GLY A 34 65.213 14.006 -2.216 1.00 1.06 H new ATOM 524 N CYS A 35 63.614 11.502 -0.740 1.00 0.83 N ATOM 525 CA CYS A 35 63.862 10.251 0.031 1.00 0.79 C ATOM 526 C CYS A 35 62.939 9.137 -0.466 1.00 0.72 C ATOM 527 O CYS A 35 62.050 9.363 -1.263 1.00 0.75 O ATOM 528 CB CYS A 35 63.539 10.610 1.482 1.00 0.83 C ATOM 529 SG CYS A 35 65.027 11.247 2.292 1.00 1.87 S ATOM 0 H CYS A 35 62.634 11.698 -0.945 1.00 0.83 H new ATOM 0 HA CYS A 35 64.885 9.890 -0.080 1.00 0.79 H new ATOM 0 HB2 CYS A 35 62.746 11.357 1.515 1.00 0.83 H new ATOM 0 HB3 CYS A 35 63.171 9.731 2.012 1.00 0.83 H new ATOM 0 HG CYS A 35 64.808 12.457 2.713 1.00 1.87 H new ATOM 535 N ILE A 36 63.141 7.934 -0.001 1.00 0.68 N ATOM 536 CA ILE A 36 62.272 6.806 -0.450 1.00 0.69 C ATOM 537 C ILE A 36 61.487 6.252 0.743 1.00 0.78 C ATOM 538 O ILE A 36 61.915 5.327 1.405 1.00 0.91 O ATOM 539 CB ILE A 36 63.224 5.740 -1.014 1.00 0.66 C ATOM 540 CG1 ILE A 36 64.456 6.406 -1.640 1.00 0.65 C ATOM 541 CG2 ILE A 36 62.498 4.930 -2.089 1.00 0.65 C ATOM 542 CD1 ILE A 36 65.416 5.328 -2.149 1.00 0.76 C ATOM 0 H ILE A 36 63.868 7.683 0.669 1.00 0.68 H new ATOM 0 HA ILE A 36 61.547 7.122 -1.200 1.00 0.69 H new ATOM 0 HB ILE A 36 63.542 5.087 -0.202 1.00 0.66 H new ATOM 0 HG12 ILE A 36 64.153 7.056 -2.461 1.00 0.65 H new ATOM 0 HG13 ILE A 36 64.956 7.035 -0.904 1.00 0.65 H new ATOM 0 HG21 ILE A 36 63.171 4.173 -2.491 1.00 0.65 H new ATOM 0 HG22 ILE A 36 61.626 4.444 -1.652 1.00 0.65 H new ATOM 0 HG23 ILE A 36 62.179 5.595 -2.892 1.00 0.65 H new ATOM 0 HD11 ILE A 36 66.291 5.801 -2.594 1.00 0.76 H new ATOM 0 HD12 ILE A 36 65.728 4.697 -1.317 1.00 0.76 H new ATOM 0 HD13 ILE A 36 64.913 4.718 -2.899 1.00 0.76 H new ATOM 554 N SER A 37 60.346 6.818 1.026 1.00 0.79 N ATOM 555 CA SER A 37 59.534 6.333 2.181 1.00 0.91 C ATOM 556 C SER A 37 59.293 4.825 2.077 1.00 0.85 C ATOM 557 O SER A 37 59.100 4.289 1.003 1.00 0.92 O ATOM 558 CB SER A 37 58.214 7.094 2.078 1.00 1.09 C ATOM 559 OG SER A 37 58.471 8.425 1.651 1.00 1.94 O ATOM 0 H SER A 37 59.939 7.596 0.507 1.00 0.79 H new ATOM 0 HA SER A 37 60.035 6.503 3.134 1.00 0.91 H new ATOM 0 HB2 SER A 37 57.548 6.596 1.373 1.00 1.09 H new ATOM 0 HB3 SER A 37 57.709 7.101 3.044 1.00 1.09 H new ATOM 0 HG SER A 37 57.625 8.916 1.582 1.00 1.94 H new ATOM 565 N THR A 38 59.298 4.137 3.186 1.00 0.88 N ATOM 566 CA THR A 38 59.065 2.665 3.155 1.00 1.02 C ATOM 567 C THR A 38 57.772 2.357 2.398 1.00 1.13 C ATOM 568 O THR A 38 57.575 1.266 1.902 1.00 1.48 O ATOM 569 CB THR A 38 58.941 2.252 4.621 1.00 1.12 C ATOM 570 OG1 THR A 38 58.769 0.845 4.703 1.00 1.47 O ATOM 571 CG2 THR A 38 57.736 2.954 5.244 1.00 1.25 C ATOM 0 H THR A 38 59.454 4.531 4.114 1.00 0.88 H new ATOM 0 HA THR A 38 59.867 2.128 2.649 1.00 1.02 H new ATOM 0 HB THR A 38 59.845 2.537 5.159 1.00 1.12 H new ATOM 0 HG1 THR A 38 58.691 0.579 5.643 1.00 1.47 H new ATOM 0 HG21 THR A 38 57.645 2.661 6.290 1.00 1.25 H new ATOM 0 HG22 THR A 38 57.871 4.034 5.180 1.00 1.25 H new ATOM 0 HG23 THR A 38 56.831 2.669 4.707 1.00 1.25 H new ATOM 579 N LYS A 39 56.890 3.315 2.306 1.00 1.09 N ATOM 580 CA LYS A 39 55.610 3.084 1.580 1.00 1.33 C ATOM 581 C LYS A 39 55.893 2.642 0.144 1.00 1.20 C ATOM 582 O LYS A 39 55.232 1.774 -0.391 1.00 1.45 O ATOM 583 CB LYS A 39 54.901 4.439 1.593 1.00 1.57 C ATOM 584 CG LYS A 39 53.523 4.289 2.239 1.00 2.27 C ATOM 585 CD LYS A 39 52.441 4.423 1.166 1.00 2.86 C ATOM 586 CE LYS A 39 51.062 4.240 1.805 1.00 3.52 C ATOM 587 NZ LYS A 39 50.096 4.394 0.683 1.00 4.37 N ATOM 0 H LYS A 39 57.001 4.248 2.703 1.00 1.09 H new ATOM 0 HA LYS A 39 55.006 2.302 2.041 1.00 1.33 H new ATOM 0 HB2 LYS A 39 55.496 5.167 2.145 1.00 1.57 H new ATOM 0 HB3 LYS A 39 54.798 4.817 0.576 1.00 1.57 H new ATOM 0 HG2 LYS A 39 53.444 3.320 2.732 1.00 2.27 H new ATOM 0 HG3 LYS A 39 53.385 5.050 3.007 1.00 2.27 H new ATOM 0 HD2 LYS A 39 52.506 5.401 0.690 1.00 2.86 H new ATOM 0 HD3 LYS A 39 52.594 3.678 0.386 1.00 2.86 H new ATOM 0 HE2 LYS A 39 50.971 3.260 2.273 1.00 3.52 H new ATOM 0 HE3 LYS A 39 50.885 4.983 2.583 1.00 3.52 H new ATOM 0 HZ1 LYS A 39 49.126 4.282 1.042 1.00 4.37 H new ATOM 0 HZ2 LYS A 39 50.202 5.339 0.261 1.00 4.37 H new ATOM 0 HZ3 LYS A 39 50.284 3.669 -0.039 1.00 4.37 H new ATOM 601 N GLU A 40 56.874 3.231 -0.483 1.00 0.96 N ATOM 602 CA GLU A 40 57.199 2.842 -1.884 1.00 0.95 C ATOM 603 C GLU A 40 58.161 1.651 -1.887 1.00 0.84 C ATOM 604 O GLU A 40 58.311 0.964 -2.878 1.00 0.95 O ATOM 605 CB GLU A 40 57.869 4.074 -2.493 1.00 1.08 C ATOM 606 CG GLU A 40 56.852 5.213 -2.594 1.00 1.33 C ATOM 607 CD GLU A 40 57.373 6.434 -1.833 1.00 1.85 C ATOM 608 OE1 GLU A 40 57.979 6.246 -0.792 1.00 2.70 O ATOM 609 OE2 GLU A 40 57.156 7.538 -2.306 1.00 1.99 O ATOM 0 H GLU A 40 57.463 3.963 -0.087 1.00 0.96 H new ATOM 0 HA GLU A 40 56.315 2.541 -2.447 1.00 0.95 H new ATOM 0 HB2 GLU A 40 58.715 4.382 -1.878 1.00 1.08 H new ATOM 0 HB3 GLU A 40 58.263 3.836 -3.481 1.00 1.08 H new ATOM 0 HG2 GLU A 40 56.680 5.469 -3.639 1.00 1.33 H new ATOM 0 HG3 GLU A 40 55.894 4.896 -2.182 1.00 1.33 H new ATOM 616 N LEU A 41 58.815 1.402 -0.785 1.00 0.81 N ATOM 617 CA LEU A 41 59.768 0.256 -0.726 1.00 0.75 C ATOM 618 C LEU A 41 59.144 -0.984 -1.370 1.00 0.77 C ATOM 619 O LEU A 41 59.659 -1.517 -2.333 1.00 0.77 O ATOM 620 CB LEU A 41 60.015 0.019 0.765 1.00 0.82 C ATOM 621 CG LEU A 41 61.172 -0.966 0.938 1.00 0.89 C ATOM 622 CD1 LEU A 41 60.725 -2.361 0.496 1.00 1.10 C ATOM 623 CD2 LEU A 41 62.356 -0.517 0.080 1.00 1.20 C ATOM 0 H LEU A 41 58.731 1.942 0.076 1.00 0.81 H new ATOM 0 HA LEU A 41 60.694 0.462 -1.264 1.00 0.75 H new ATOM 0 HB2 LEU A 41 60.248 0.961 1.261 1.00 0.82 H new ATOM 0 HB3 LEU A 41 59.114 -0.375 1.236 1.00 0.82 H new ATOM 0 HG LEU A 41 61.471 -0.994 1.986 1.00 0.89 H new ATOM 0 HD11 LEU A 41 61.549 -3.063 0.619 1.00 1.10 H new ATOM 0 HD12 LEU A 41 59.880 -2.682 1.105 1.00 1.10 H new ATOM 0 HD13 LEU A 41 60.426 -2.332 -0.552 1.00 1.10 H new ATOM 0 HD21 LEU A 41 63.181 -1.219 0.203 1.00 1.20 H new ATOM 0 HD22 LEU A 41 62.056 -0.489 -0.968 1.00 1.20 H new ATOM 0 HD23 LEU A 41 62.676 0.477 0.393 1.00 1.20 H new ATOM 635 N GLY A 42 58.039 -1.446 -0.845 1.00 0.88 N ATOM 636 CA GLY A 42 57.385 -2.651 -1.431 1.00 1.02 C ATOM 637 C GLY A 42 57.394 -2.536 -2.953 1.00 0.99 C ATOM 638 O GLY A 42 57.677 -3.485 -3.657 1.00 1.11 O ATOM 0 H GLY A 42 57.563 -1.042 -0.038 1.00 0.88 H new ATOM 0 HA2 GLY A 42 57.911 -3.553 -1.119 1.00 1.02 H new ATOM 0 HA3 GLY A 42 56.361 -2.737 -1.067 1.00 1.02 H new ATOM 642 N LYS A 43 57.098 -1.375 -3.469 1.00 0.91 N ATOM 643 CA LYS A 43 57.103 -1.193 -4.947 1.00 1.00 C ATOM 644 C LYS A 43 58.543 -1.022 -5.434 1.00 0.84 C ATOM 645 O LYS A 43 58.919 -1.516 -6.478 1.00 0.89 O ATOM 646 CB LYS A 43 56.292 0.077 -5.193 1.00 1.12 C ATOM 647 CG LYS A 43 54.822 -0.188 -4.867 1.00 1.32 C ATOM 648 CD LYS A 43 53.963 0.962 -5.395 1.00 1.85 C ATOM 649 CE LYS A 43 52.779 1.187 -4.454 1.00 2.24 C ATOM 650 NZ LYS A 43 52.045 -0.110 -4.443 1.00 2.80 N ATOM 0 H LYS A 43 56.853 -0.544 -2.930 1.00 0.91 H new ATOM 0 HA LYS A 43 56.681 -2.045 -5.479 1.00 1.00 H new ATOM 0 HB2 LYS A 43 56.672 0.890 -4.574 1.00 1.12 H new ATOM 0 HB3 LYS A 43 56.395 0.392 -6.232 1.00 1.12 H new ATOM 0 HG2 LYS A 43 54.504 -1.129 -5.316 1.00 1.32 H new ATOM 0 HG3 LYS A 43 54.691 -0.288 -3.790 1.00 1.32 H new ATOM 0 HD2 LYS A 43 54.560 1.871 -5.470 1.00 1.85 H new ATOM 0 HD3 LYS A 43 53.605 0.732 -6.399 1.00 1.85 H new ATOM 0 HE2 LYS A 43 53.116 1.459 -3.454 1.00 2.24 H new ATOM 0 HE3 LYS A 43 52.142 1.998 -4.807 1.00 2.24 H new ATOM 0 HZ1 LYS A 43 51.052 0.055 -4.180 1.00 2.80 H new ATOM 0 HZ2 LYS A 43 52.085 -0.540 -5.389 1.00 2.80 H new ATOM 0 HZ3 LYS A 43 52.484 -0.752 -3.752 1.00 2.80 H new ATOM 664 N VAL A 44 59.355 -0.335 -4.676 1.00 0.75 N ATOM 665 CA VAL A 44 60.774 -0.142 -5.085 1.00 0.68 C ATOM 666 C VAL A 44 61.463 -1.501 -5.196 1.00 0.68 C ATOM 667 O VAL A 44 62.296 -1.721 -6.053 1.00 0.76 O ATOM 668 CB VAL A 44 61.399 0.689 -3.964 1.00 0.72 C ATOM 669 CG1 VAL A 44 62.899 0.850 -4.217 1.00 1.10 C ATOM 670 CG2 VAL A 44 60.741 2.068 -3.929 1.00 1.70 C ATOM 0 H VAL A 44 59.096 0.101 -3.791 1.00 0.75 H new ATOM 0 HA VAL A 44 60.870 0.350 -6.053 1.00 0.68 H new ATOM 0 HB VAL A 44 61.245 0.184 -3.011 1.00 0.72 H new ATOM 0 HG11 VAL A 44 63.341 1.443 -3.416 1.00 1.10 H new ATOM 0 HG12 VAL A 44 63.371 -0.132 -4.245 1.00 1.10 H new ATOM 0 HG13 VAL A 44 63.055 1.354 -5.171 1.00 1.10 H new ATOM 0 HG21 VAL A 44 61.185 2.663 -3.131 1.00 1.70 H new ATOM 0 HG22 VAL A 44 60.896 2.570 -4.884 1.00 1.70 H new ATOM 0 HG23 VAL A 44 59.672 1.957 -3.747 1.00 1.70 H new ATOM 680 N MET A 45 61.110 -2.420 -4.339 1.00 0.79 N ATOM 681 CA MET A 45 61.735 -3.772 -4.396 1.00 0.99 C ATOM 682 C MET A 45 61.122 -4.579 -5.543 1.00 1.03 C ATOM 683 O MET A 45 61.739 -5.474 -6.086 1.00 1.16 O ATOM 684 CB MET A 45 61.405 -4.419 -3.050 1.00 1.26 C ATOM 685 CG MET A 45 62.343 -3.867 -1.974 1.00 1.54 C ATOM 686 SD MET A 45 63.912 -4.766 -2.019 1.00 2.11 S ATOM 687 CE MET A 45 64.611 -4.072 -0.500 1.00 1.74 C ATOM 0 H MET A 45 60.416 -2.293 -3.602 1.00 0.79 H new ATOM 0 HA MET A 45 62.810 -3.727 -4.571 1.00 0.99 H new ATOM 0 HB2 MET A 45 60.368 -4.217 -2.782 1.00 1.26 H new ATOM 0 HB3 MET A 45 61.511 -5.502 -3.119 1.00 1.26 H new ATOM 0 HG2 MET A 45 62.517 -2.804 -2.139 1.00 1.54 H new ATOM 0 HG3 MET A 45 61.883 -3.966 -0.991 1.00 1.54 H new ATOM 0 HE1 MET A 45 65.600 -4.496 -0.328 1.00 1.74 H new ATOM 0 HE2 MET A 45 64.692 -2.990 -0.598 1.00 1.74 H new ATOM 0 HE3 MET A 45 63.962 -4.312 0.342 1.00 1.74 H new ATOM 697 N ARG A 46 59.911 -4.266 -5.918 1.00 1.05 N ATOM 698 CA ARG A 46 59.256 -5.013 -7.031 1.00 1.22 C ATOM 699 C ARG A 46 59.888 -4.625 -8.371 1.00 1.26 C ATOM 700 O ARG A 46 60.255 -5.470 -9.163 1.00 1.51 O ATOM 701 CB ARG A 46 57.791 -4.581 -6.988 1.00 1.28 C ATOM 702 CG ARG A 46 57.001 -5.530 -6.086 1.00 1.46 C ATOM 703 CD ARG A 46 56.049 -6.372 -6.938 1.00 1.98 C ATOM 704 NE ARG A 46 55.175 -7.075 -5.958 1.00 2.34 N ATOM 705 CZ ARG A 46 53.879 -7.072 -6.121 1.00 2.82 C ATOM 706 NH1 ARG A 46 53.201 -5.973 -5.941 1.00 3.26 N ATOM 707 NH2 ARG A 46 53.263 -8.171 -6.461 1.00 3.34 N ATOM 0 H ARG A 46 59.347 -3.525 -5.502 1.00 1.05 H new ATOM 0 HA ARG A 46 59.367 -6.092 -6.926 1.00 1.22 H new ATOM 0 HB2 ARG A 46 57.714 -3.560 -6.615 1.00 1.28 H new ATOM 0 HB3 ARG A 46 57.371 -4.585 -7.994 1.00 1.28 H new ATOM 0 HG2 ARG A 46 57.683 -6.178 -5.536 1.00 1.46 H new ATOM 0 HG3 ARG A 46 56.437 -4.961 -5.347 1.00 1.46 H new ATOM 0 HD2 ARG A 46 55.463 -5.746 -7.611 1.00 1.98 H new ATOM 0 HD3 ARG A 46 56.597 -7.081 -7.558 1.00 1.98 H new ATOM 0 HE ARG A 46 55.588 -7.558 -5.160 1.00 2.34 H new ATOM 0 HH11 ARG A 46 53.683 -5.115 -5.673 1.00 3.26 H new ATOM 0 HH12 ARG A 46 52.189 -5.971 -6.068 1.00 3.26 H new ATOM 0 HH21 ARG A 46 53.794 -9.031 -6.599 1.00 3.34 H new ATOM 0 HH22 ARG A 46 52.251 -8.170 -6.589 1.00 3.34 H new ATOM 721 N MET A 47 60.013 -3.352 -8.632 1.00 1.11 N ATOM 722 CA MET A 47 60.616 -2.910 -9.923 1.00 1.26 C ATOM 723 C MET A 47 62.125 -3.173 -9.928 1.00 1.19 C ATOM 724 O MET A 47 62.714 -3.435 -10.957 1.00 1.31 O ATOM 725 CB MET A 47 60.333 -1.409 -9.999 1.00 1.28 C ATOM 726 CG MET A 47 60.933 -0.712 -8.777 1.00 1.46 C ATOM 727 SD MET A 47 62.519 0.036 -9.227 1.00 1.99 S ATOM 728 CE MET A 47 61.853 1.467 -10.113 1.00 2.19 C ATOM 0 H MET A 47 59.724 -2.599 -8.008 1.00 1.11 H new ATOM 0 HA MET A 47 60.201 -3.448 -10.775 1.00 1.26 H new ATOM 0 HB2 MET A 47 60.759 -0.994 -10.913 1.00 1.28 H new ATOM 0 HB3 MET A 47 59.258 -1.233 -10.040 1.00 1.28 H new ATOM 0 HG2 MET A 47 60.249 0.053 -8.409 1.00 1.46 H new ATOM 0 HG3 MET A 47 61.073 -1.429 -7.968 1.00 1.46 H new ATOM 0 HE1 MET A 47 62.216 1.460 -11.141 1.00 2.19 H new ATOM 0 HE2 MET A 47 60.764 1.421 -10.113 1.00 2.19 H new ATOM 0 HE3 MET A 47 62.177 2.383 -9.620 1.00 2.19 H new ATOM 738 N LEU A 48 62.755 -3.106 -8.787 1.00 1.09 N ATOM 739 CA LEU A 48 64.225 -3.353 -8.735 1.00 1.18 C ATOM 740 C LEU A 48 64.524 -4.830 -9.010 1.00 1.51 C ATOM 741 O LEU A 48 65.613 -5.187 -9.413 1.00 1.89 O ATOM 742 CB LEU A 48 64.641 -2.977 -7.312 1.00 1.18 C ATOM 743 CG LEU A 48 65.139 -1.530 -7.292 1.00 1.35 C ATOM 744 CD1 LEU A 48 65.529 -1.142 -5.866 1.00 2.05 C ATOM 745 CD2 LEU A 48 66.360 -1.400 -8.206 1.00 1.70 C ATOM 0 H LEU A 48 62.318 -2.892 -7.891 1.00 1.09 H new ATOM 0 HA LEU A 48 64.767 -2.775 -9.484 1.00 1.18 H new ATOM 0 HB2 LEU A 48 63.797 -3.092 -6.632 1.00 1.18 H new ATOM 0 HB3 LEU A 48 65.425 -3.648 -6.962 1.00 1.18 H new ATOM 0 HG LEU A 48 64.347 -0.869 -7.644 1.00 1.35 H new ATOM 0 HD11 LEU A 48 65.883 -0.111 -5.853 1.00 2.05 H new ATOM 0 HD12 LEU A 48 64.661 -1.235 -5.213 1.00 2.05 H new ATOM 0 HD13 LEU A 48 66.321 -1.802 -5.513 1.00 2.05 H new ATOM 0 HD21 LEU A 48 66.716 -0.370 -8.193 1.00 1.70 H new ATOM 0 HD22 LEU A 48 67.151 -2.062 -7.853 1.00 1.70 H new ATOM 0 HD23 LEU A 48 66.084 -1.676 -9.224 1.00 1.70 H new ATOM 757 N GLY A 49 63.565 -5.689 -8.799 1.00 1.56 N ATOM 758 CA GLY A 49 63.796 -7.139 -9.052 1.00 1.97 C ATOM 759 C GLY A 49 63.761 -7.903 -7.727 1.00 1.69 C ATOM 760 O GLY A 49 64.255 -9.007 -7.622 1.00 1.87 O ATOM 0 H GLY A 49 62.632 -5.450 -8.463 1.00 1.56 H new ATOM 0 HA2 GLY A 49 63.033 -7.527 -9.727 1.00 1.97 H new ATOM 0 HA3 GLY A 49 64.759 -7.284 -9.542 1.00 1.97 H new ATOM 764 N GLN A 50 63.180 -7.323 -6.713 1.00 1.38 N ATOM 765 CA GLN A 50 63.115 -8.016 -5.395 1.00 1.26 C ATOM 766 C GLN A 50 61.684 -8.481 -5.111 1.00 1.19 C ATOM 767 O GLN A 50 60.764 -8.180 -5.846 1.00 1.25 O ATOM 768 CB GLN A 50 63.552 -6.967 -4.372 1.00 1.39 C ATOM 769 CG GLN A 50 64.993 -6.541 -4.662 1.00 1.69 C ATOM 770 CD GLN A 50 65.954 -7.368 -3.804 1.00 2.12 C ATOM 771 OE1 GLN A 50 65.767 -8.557 -3.639 1.00 2.58 O ATOM 772 NE2 GLN A 50 66.979 -6.784 -3.248 1.00 2.76 N ATOM 0 H GLN A 50 62.748 -6.400 -6.740 1.00 1.38 H new ATOM 0 HA GLN A 50 63.748 -8.903 -5.364 1.00 1.26 H new ATOM 0 HB2 GLN A 50 62.890 -6.102 -4.416 1.00 1.39 H new ATOM 0 HB3 GLN A 50 63.478 -7.374 -3.364 1.00 1.39 H new ATOM 0 HG2 GLN A 50 65.219 -6.682 -5.719 1.00 1.69 H new ATOM 0 HG3 GLN A 50 65.120 -5.480 -4.448 1.00 1.69 H new ATOM 0 HE21 GLN A 50 67.135 -5.786 -3.387 1.00 2.76 H new ATOM 0 HE22 GLN A 50 67.625 -7.326 -2.674 1.00 2.76 H new ATOM 781 N ASN A 51 61.491 -9.214 -4.049 1.00 1.22 N ATOM 782 CA ASN A 51 60.122 -9.701 -3.715 1.00 1.29 C ATOM 783 C ASN A 51 59.959 -9.806 -2.196 1.00 1.25 C ATOM 784 O ASN A 51 59.594 -10.843 -1.680 1.00 1.41 O ATOM 785 CB ASN A 51 60.022 -11.083 -4.362 1.00 1.54 C ATOM 786 CG ASN A 51 60.599 -11.032 -5.779 1.00 1.88 C ATOM 787 OD1 ASN A 51 59.930 -10.427 -6.720 1.00 2.25 O flip ATOM 788 ND2 ASN A 51 61.671 -11.548 -6.030 1.00 2.57 N flip ATOM 0 H ASN A 51 62.223 -9.497 -3.397 1.00 1.22 H new ATOM 0 HA ASN A 51 59.344 -9.028 -4.075 1.00 1.29 H new ATOM 0 HB2 ASN A 51 60.565 -11.815 -3.764 1.00 1.54 H new ATOM 0 HB3 ASN A 51 58.981 -11.406 -4.394 1.00 1.54 H new ATOM 0 HD21 ASN A 51 62.194 -12.021 -5.293 1.00 2.57 H new ATOM 0 HD22 ASN A 51 62.047 -11.508 -6.977 1.00 2.57 H new ATOM 795 N PRO A 52 60.243 -8.720 -1.533 1.00 1.15 N ATOM 796 CA PRO A 52 60.135 -8.679 -0.055 1.00 1.20 C ATOM 797 C PRO A 52 58.667 -8.645 0.375 1.00 1.33 C ATOM 798 O PRO A 52 57.779 -8.434 -0.426 1.00 1.45 O ATOM 799 CB PRO A 52 60.841 -7.380 0.320 1.00 1.19 C ATOM 800 CG PRO A 52 60.744 -6.518 -0.899 1.00 1.20 C ATOM 801 CD PRO A 52 60.686 -7.438 -2.091 1.00 1.14 C ATOM 0 HA PRO A 52 60.572 -9.552 0.430 1.00 1.20 H new ATOM 0 HB2 PRO A 52 60.364 -6.905 1.177 1.00 1.19 H new ATOM 0 HB3 PRO A 52 61.881 -7.561 0.593 1.00 1.19 H new ATOM 0 HG2 PRO A 52 59.855 -5.888 -0.855 1.00 1.20 H new ATOM 0 HG3 PRO A 52 61.604 -5.852 -0.969 1.00 1.20 H new ATOM 0 HD2 PRO A 52 59.990 -7.070 -2.845 1.00 1.14 H new ATOM 0 HD3 PRO A 52 61.660 -7.528 -2.573 1.00 1.14 H new ATOM 809 N THR A 53 58.407 -8.850 1.637 1.00 1.39 N ATOM 810 CA THR A 53 56.998 -8.827 2.121 1.00 1.58 C ATOM 811 C THR A 53 56.691 -7.481 2.779 1.00 1.47 C ATOM 812 O THR A 53 57.574 -6.671 2.977 1.00 1.27 O ATOM 813 CB THR A 53 56.915 -9.960 3.144 1.00 1.77 C ATOM 814 OG1 THR A 53 58.205 -10.194 3.694 1.00 1.69 O ATOM 815 CG2 THR A 53 56.411 -11.231 2.461 1.00 1.97 C ATOM 0 H THR A 53 59.109 -9.032 2.354 1.00 1.39 H new ATOM 0 HA THR A 53 56.278 -8.956 1.313 1.00 1.58 H new ATOM 0 HB THR A 53 56.225 -9.681 3.940 1.00 1.77 H new ATOM 0 HG1 THR A 53 58.154 -10.919 4.351 1.00 1.69 H new ATOM 0 HG21 THR A 53 56.352 -12.038 3.192 1.00 1.97 H new ATOM 0 HG22 THR A 53 55.422 -11.050 2.040 1.00 1.97 H new ATOM 0 HG23 THR A 53 57.099 -11.513 1.664 1.00 1.97 H new ATOM 823 N PRO A 54 55.440 -7.289 3.099 1.00 1.64 N ATOM 824 CA PRO A 54 55.005 -6.027 3.746 1.00 1.63 C ATOM 825 C PRO A 54 55.557 -5.943 5.171 1.00 1.55 C ATOM 826 O PRO A 54 55.746 -4.871 5.712 1.00 1.47 O ATOM 827 CB PRO A 54 53.482 -6.133 3.748 1.00 1.92 C ATOM 828 CG PRO A 54 53.203 -7.600 3.690 1.00 2.08 C ATOM 829 CD PRO A 54 54.323 -8.218 2.896 1.00 1.93 C ATOM 0 HA PRO A 54 55.360 -5.133 3.233 1.00 1.63 H new ATOM 0 HB2 PRO A 54 53.055 -5.684 4.645 1.00 1.92 H new ATOM 0 HB3 PRO A 54 53.048 -5.613 2.894 1.00 1.92 H new ATOM 0 HG2 PRO A 54 53.157 -8.026 4.692 1.00 2.08 H new ATOM 0 HG3 PRO A 54 52.240 -7.793 3.217 1.00 2.08 H new ATOM 0 HD2 PRO A 54 54.564 -9.219 3.254 1.00 1.93 H new ATOM 0 HD3 PRO A 54 54.064 -8.310 1.841 1.00 1.93 H new ATOM 837 N GLU A 55 55.825 -7.065 5.781 1.00 1.61 N ATOM 838 CA GLU A 55 56.371 -7.047 7.168 1.00 1.58 C ATOM 839 C GLU A 55 57.846 -6.634 7.144 1.00 1.42 C ATOM 840 O GLU A 55 58.280 -5.795 7.906 1.00 1.36 O ATOM 841 CB GLU A 55 56.223 -8.483 7.673 1.00 1.74 C ATOM 842 CG GLU A 55 55.345 -8.496 8.925 1.00 2.16 C ATOM 843 CD GLU A 55 54.722 -9.883 9.098 1.00 2.56 C ATOM 844 OE1 GLU A 55 54.625 -10.594 8.113 1.00 3.10 O ATOM 845 OE2 GLU A 55 54.354 -10.209 10.215 1.00 2.83 O ATOM 0 H GLU A 55 55.690 -7.993 5.379 1.00 1.61 H new ATOM 0 HA GLU A 55 55.850 -6.337 7.810 1.00 1.58 H new ATOM 0 HB2 GLU A 55 55.779 -9.108 6.898 1.00 1.74 H new ATOM 0 HB3 GLU A 55 57.203 -8.903 7.899 1.00 1.74 H new ATOM 0 HG2 GLU A 55 55.940 -8.241 9.802 1.00 2.16 H new ATOM 0 HG3 GLU A 55 54.562 -7.742 8.841 1.00 2.16 H new ATOM 852 N GLU A 56 58.616 -7.218 6.266 1.00 1.38 N ATOM 853 CA GLU A 56 60.062 -6.859 6.184 1.00 1.26 C ATOM 854 C GLU A 56 60.214 -5.370 5.868 1.00 1.14 C ATOM 855 O GLU A 56 61.117 -4.712 6.346 1.00 1.07 O ATOM 856 CB GLU A 56 60.610 -7.705 5.035 1.00 1.32 C ATOM 857 CG GLU A 56 61.526 -8.795 5.595 1.00 2.10 C ATOM 858 CD GLU A 56 61.696 -9.904 4.555 1.00 2.79 C ATOM 859 OE1 GLU A 56 60.771 -10.683 4.393 1.00 3.18 O ATOM 860 OE2 GLU A 56 62.747 -9.954 3.938 1.00 3.40 O ATOM 0 H GLU A 56 58.307 -7.928 5.602 1.00 1.38 H new ATOM 0 HA GLU A 56 60.591 -7.045 7.119 1.00 1.26 H new ATOM 0 HB2 GLU A 56 59.789 -8.156 4.478 1.00 1.32 H new ATOM 0 HB3 GLU A 56 61.161 -7.075 4.337 1.00 1.32 H new ATOM 0 HG2 GLU A 56 62.497 -8.372 5.853 1.00 2.10 H new ATOM 0 HG3 GLU A 56 61.103 -9.204 6.512 1.00 2.10 H new ATOM 867 N LEU A 57 59.337 -4.840 5.061 1.00 1.17 N ATOM 868 CA LEU A 57 59.417 -3.394 4.700 1.00 1.13 C ATOM 869 C LEU A 57 59.809 -2.553 5.919 1.00 1.06 C ATOM 870 O LEU A 57 60.948 -2.159 6.075 1.00 1.02 O ATOM 871 CB LEU A 57 58.008 -3.030 4.234 1.00 1.24 C ATOM 872 CG LEU A 57 58.013 -2.797 2.722 1.00 1.41 C ATOM 873 CD1 LEU A 57 57.854 -4.137 2.000 1.00 1.93 C ATOM 874 CD2 LEU A 57 56.852 -1.875 2.345 1.00 1.87 C ATOM 0 H LEU A 57 58.563 -5.348 4.633 1.00 1.17 H new ATOM 0 HA LEU A 57 60.169 -3.204 3.934 1.00 1.13 H new ATOM 0 HB2 LEU A 57 57.312 -3.830 4.487 1.00 1.24 H new ATOM 0 HB3 LEU A 57 57.664 -2.133 4.749 1.00 1.24 H new ATOM 0 HG LEU A 57 58.955 -2.334 2.428 1.00 1.41 H new ATOM 0 HD11 LEU A 57 57.857 -3.972 0.923 1.00 1.93 H new ATOM 0 HD12 LEU A 57 58.680 -4.796 2.269 1.00 1.93 H new ATOM 0 HD13 LEU A 57 56.911 -4.599 2.293 1.00 1.93 H new ATOM 0 HD21 LEU A 57 56.855 -1.708 1.268 1.00 1.87 H new ATOM 0 HD22 LEU A 57 55.910 -2.338 2.638 1.00 1.87 H new ATOM 0 HD23 LEU A 57 56.963 -0.921 2.860 1.00 1.87 H new ATOM 886 N GLN A 58 58.870 -2.273 6.781 1.00 1.09 N ATOM 887 CA GLN A 58 59.180 -1.452 7.987 1.00 1.08 C ATOM 888 C GLN A 58 60.335 -2.073 8.781 1.00 1.04 C ATOM 889 O GLN A 58 61.255 -1.393 9.189 1.00 1.05 O ATOM 890 CB GLN A 58 57.894 -1.468 8.814 1.00 1.15 C ATOM 891 CG GLN A 58 58.073 -0.592 10.055 1.00 1.39 C ATOM 892 CD GLN A 58 58.598 0.783 9.638 1.00 1.62 C ATOM 893 OE1 GLN A 58 57.828 1.669 9.325 1.00 2.20 O ATOM 894 NE2 GLN A 58 59.884 0.999 9.617 1.00 1.88 N ATOM 0 H GLN A 58 57.900 -2.578 6.702 1.00 1.09 H new ATOM 0 HA GLN A 58 59.489 -0.440 7.725 1.00 1.08 H new ATOM 0 HB2 GLN A 58 57.060 -1.102 8.215 1.00 1.15 H new ATOM 0 HB3 GLN A 58 57.652 -2.489 9.109 1.00 1.15 H new ATOM 0 HG2 GLN A 58 57.123 -0.487 10.579 1.00 1.39 H new ATOM 0 HG3 GLN A 58 58.769 -1.064 10.749 1.00 1.39 H new ATOM 0 HE21 GLN A 58 60.530 0.255 9.880 1.00 1.88 H new ATOM 0 HE22 GLN A 58 60.243 1.912 9.338 1.00 1.88 H new ATOM 903 N GLU A 59 60.291 -3.357 9.008 1.00 1.07 N ATOM 904 CA GLU A 59 61.384 -4.017 9.782 1.00 1.09 C ATOM 905 C GLU A 59 62.752 -3.644 9.205 1.00 1.07 C ATOM 906 O GLU A 59 63.553 -3.000 9.852 1.00 1.08 O ATOM 907 CB GLU A 59 61.127 -5.517 9.631 1.00 1.17 C ATOM 908 CG GLU A 59 60.495 -6.057 10.916 1.00 1.28 C ATOM 909 CD GLU A 59 61.400 -7.134 11.516 1.00 1.84 C ATOM 910 OE1 GLU A 59 62.055 -7.823 10.751 1.00 2.18 O ATOM 911 OE2 GLU A 59 61.425 -7.250 12.730 1.00 2.48 O ATOM 0 H GLU A 59 59.547 -3.979 8.692 1.00 1.07 H new ATOM 0 HA GLU A 59 61.391 -3.707 10.827 1.00 1.09 H new ATOM 0 HB2 GLU A 59 60.467 -5.700 8.783 1.00 1.17 H new ATOM 0 HB3 GLU A 59 62.062 -6.038 9.426 1.00 1.17 H new ATOM 0 HG2 GLU A 59 60.352 -5.247 11.632 1.00 1.28 H new ATOM 0 HG3 GLU A 59 59.510 -6.472 10.703 1.00 1.28 H new ATOM 918 N MET A 60 63.028 -4.045 7.994 1.00 1.08 N ATOM 919 CA MET A 60 64.346 -3.712 7.381 1.00 1.09 C ATOM 920 C MET A 60 64.724 -2.262 7.689 1.00 1.10 C ATOM 921 O MET A 60 65.807 -1.979 8.163 1.00 1.47 O ATOM 922 CB MET A 60 64.145 -3.903 5.877 1.00 1.09 C ATOM 923 CG MET A 60 65.332 -4.676 5.298 1.00 1.42 C ATOM 924 SD MET A 60 65.445 -6.296 6.097 1.00 1.89 S ATOM 925 CE MET A 60 67.064 -6.056 6.870 1.00 1.71 C ATOM 0 H MET A 60 62.399 -4.588 7.403 1.00 1.08 H new ATOM 0 HA MET A 60 65.149 -4.339 7.769 1.00 1.09 H new ATOM 0 HB2 MET A 60 63.218 -4.445 5.689 1.00 1.09 H new ATOM 0 HB3 MET A 60 64.053 -2.934 5.386 1.00 1.09 H new ATOM 0 HG2 MET A 60 65.210 -4.797 4.222 1.00 1.42 H new ATOM 0 HG3 MET A 60 66.255 -4.117 5.454 1.00 1.42 H new ATOM 0 HE1 MET A 60 67.163 -6.728 7.722 1.00 1.71 H new ATOM 0 HE2 MET A 60 67.849 -6.271 6.145 1.00 1.71 H new ATOM 0 HE3 MET A 60 67.156 -5.024 7.209 1.00 1.71 H new ATOM 935 N ILE A 61 63.839 -1.341 7.424 1.00 0.91 N ATOM 936 CA ILE A 61 64.145 0.092 7.700 1.00 0.95 C ATOM 937 C ILE A 61 64.171 0.352 9.209 1.00 0.94 C ATOM 938 O ILE A 61 65.032 1.045 9.715 1.00 1.06 O ATOM 939 CB ILE A 61 63.006 0.870 7.044 1.00 1.03 C ATOM 940 CG1 ILE A 61 62.976 0.562 5.544 1.00 1.35 C ATOM 941 CG2 ILE A 61 63.223 2.370 7.251 1.00 1.55 C ATOM 942 CD1 ILE A 61 61.559 0.768 5.008 1.00 1.56 C ATOM 0 H ILE A 61 62.916 -1.519 7.028 1.00 0.91 H new ATOM 0 HA ILE A 61 65.120 0.386 7.313 1.00 0.95 H new ATOM 0 HB ILE A 61 62.059 0.575 7.496 1.00 1.03 H new ATOM 0 HG12 ILE A 61 63.674 1.211 5.015 1.00 1.35 H new ATOM 0 HG13 ILE A 61 63.298 -0.464 5.366 1.00 1.35 H new ATOM 0 HG21 ILE A 61 62.409 2.923 6.782 1.00 1.55 H new ATOM 0 HG22 ILE A 61 63.244 2.591 8.318 1.00 1.55 H new ATOM 0 HG23 ILE A 61 64.170 2.666 6.800 1.00 1.55 H new ATOM 0 HD11 ILE A 61 61.538 0.549 3.940 1.00 1.56 H new ATOM 0 HD12 ILE A 61 60.872 0.101 5.529 1.00 1.56 H new ATOM 0 HD13 ILE A 61 61.255 1.802 5.172 1.00 1.56 H new ATOM 954 N ASP A 62 63.234 -0.196 9.932 1.00 1.09 N ATOM 955 CA ASP A 62 63.204 0.023 11.407 1.00 1.09 C ATOM 956 C ASP A 62 64.503 -0.478 12.045 1.00 1.11 C ATOM 957 O ASP A 62 64.840 -0.117 13.155 1.00 1.24 O ATOM 958 CB ASP A 62 62.012 -0.796 11.904 1.00 1.22 C ATOM 959 CG ASP A 62 62.084 -0.930 13.427 1.00 1.40 C ATOM 960 OD1 ASP A 62 62.939 -1.663 13.896 1.00 1.87 O ATOM 961 OD2 ASP A 62 61.285 -0.296 14.096 1.00 1.91 O ATOM 0 H ASP A 62 62.487 -0.786 9.566 1.00 1.09 H new ATOM 0 HA ASP A 62 63.111 1.078 11.665 1.00 1.09 H new ATOM 0 HB2 ASP A 62 61.079 -0.312 11.615 1.00 1.22 H new ATOM 0 HB3 ASP A 62 62.017 -1.783 11.441 1.00 1.22 H new ATOM 966 N GLU A 63 65.233 -1.310 11.352 1.00 1.18 N ATOM 967 CA GLU A 63 66.507 -1.834 11.922 1.00 1.31 C ATOM 968 C GLU A 63 67.705 -1.096 11.316 1.00 1.18 C ATOM 969 O GLU A 63 68.750 -0.988 11.924 1.00 1.41 O ATOM 970 CB GLU A 63 66.536 -3.312 11.532 1.00 1.50 C ATOM 971 CG GLU A 63 65.491 -4.076 12.347 1.00 1.93 C ATOM 972 CD GLU A 63 66.073 -5.417 12.796 1.00 1.91 C ATOM 973 OE1 GLU A 63 66.678 -6.084 11.972 1.00 2.24 O ATOM 974 OE2 GLU A 63 65.904 -5.756 13.956 1.00 2.33 O ATOM 0 H GLU A 63 65.003 -1.649 10.418 1.00 1.18 H new ATOM 0 HA GLU A 63 66.563 -1.694 13.002 1.00 1.31 H new ATOM 0 HB2 GLU A 63 66.333 -3.422 10.467 1.00 1.50 H new ATOM 0 HB3 GLU A 63 67.528 -3.727 11.712 1.00 1.50 H new ATOM 0 HG2 GLU A 63 65.191 -3.489 13.215 1.00 1.93 H new ATOM 0 HG3 GLU A 63 64.595 -4.239 11.748 1.00 1.93 H new ATOM 981 N VAL A 64 67.562 -0.591 10.121 1.00 0.93 N ATOM 982 CA VAL A 64 68.696 0.136 9.482 1.00 0.92 C ATOM 983 C VAL A 64 68.543 1.649 9.697 1.00 0.95 C ATOM 984 O VAL A 64 69.508 2.355 9.915 1.00 1.37 O ATOM 985 CB VAL A 64 68.624 -0.251 7.992 1.00 0.91 C ATOM 986 CG1 VAL A 64 68.051 0.894 7.146 1.00 1.66 C ATOM 987 CG2 VAL A 64 70.029 -0.589 7.492 1.00 1.51 C ATOM 0 H VAL A 64 66.712 -0.650 9.561 1.00 0.93 H new ATOM 0 HA VAL A 64 69.665 -0.127 9.907 1.00 0.92 H new ATOM 0 HB VAL A 64 67.966 -1.114 7.894 1.00 0.91 H new ATOM 0 HG11 VAL A 64 68.013 0.590 6.100 1.00 1.66 H new ATOM 0 HG12 VAL A 64 67.045 1.133 7.491 1.00 1.66 H new ATOM 0 HG13 VAL A 64 68.687 1.773 7.245 1.00 1.66 H new ATOM 0 HG21 VAL A 64 69.984 -0.864 6.438 1.00 1.51 H new ATOM 0 HG22 VAL A 64 70.677 0.279 7.613 1.00 1.51 H new ATOM 0 HG23 VAL A 64 70.429 -1.424 8.068 1.00 1.51 H new ATOM 997 N ASP A 65 67.338 2.148 9.640 1.00 0.96 N ATOM 998 CA ASP A 65 67.129 3.611 9.842 1.00 1.02 C ATOM 999 C ASP A 65 67.906 4.085 11.074 1.00 1.06 C ATOM 1000 O ASP A 65 67.833 3.492 12.131 1.00 1.22 O ATOM 1001 CB ASP A 65 65.625 3.772 10.062 1.00 1.24 C ATOM 1002 CG ASP A 65 65.222 5.225 9.801 1.00 1.68 C ATOM 1003 OD1 ASP A 65 65.569 5.734 8.748 1.00 2.50 O ATOM 1004 OD2 ASP A 65 64.574 5.803 10.658 1.00 1.96 O ATOM 0 H ASP A 65 66.491 1.608 9.463 1.00 0.96 H new ATOM 0 HA ASP A 65 67.480 4.201 8.995 1.00 1.02 H new ATOM 0 HB2 ASP A 65 65.076 3.106 9.396 1.00 1.24 H new ATOM 0 HB3 ASP A 65 65.364 3.489 11.082 1.00 1.24 H new ATOM 1009 N GLU A 66 68.650 5.149 10.946 1.00 1.15 N ATOM 1010 CA GLU A 66 69.430 5.657 12.112 1.00 1.37 C ATOM 1011 C GLU A 66 68.977 7.073 12.478 1.00 1.34 C ATOM 1012 O GLU A 66 69.551 7.717 13.334 1.00 1.62 O ATOM 1013 CB GLU A 66 70.886 5.664 11.642 1.00 1.74 C ATOM 1014 CG GLU A 66 71.383 4.224 11.502 1.00 1.95 C ATOM 1015 CD GLU A 66 72.684 4.053 12.290 1.00 2.73 C ATOM 1016 OE1 GLU A 66 72.699 4.415 13.455 1.00 3.39 O ATOM 1017 OE2 GLU A 66 73.640 3.561 11.715 1.00 3.12 O ATOM 0 H GLU A 66 68.752 5.688 10.086 1.00 1.15 H new ATOM 0 HA GLU A 66 69.291 5.041 13.001 1.00 1.37 H new ATOM 0 HB2 GLU A 66 70.969 6.183 10.687 1.00 1.74 H new ATOM 0 HB3 GLU A 66 71.507 6.207 12.355 1.00 1.74 H new ATOM 0 HG2 GLU A 66 70.628 3.530 11.871 1.00 1.95 H new ATOM 0 HG3 GLU A 66 71.548 3.986 10.451 1.00 1.95 H new ATOM 1024 N ASP A 67 67.951 7.561 11.836 1.00 1.42 N ATOM 1025 CA ASP A 67 67.460 8.934 12.150 1.00 1.67 C ATOM 1026 C ASP A 67 65.999 8.879 12.607 1.00 1.70 C ATOM 1027 O ASP A 67 65.312 9.879 12.645 1.00 2.12 O ATOM 1028 CB ASP A 67 67.583 9.707 10.837 1.00 2.50 C ATOM 1029 CG ASP A 67 66.719 9.039 9.767 1.00 3.17 C ATOM 1030 OD1 ASP A 67 66.275 7.927 10.001 1.00 3.45 O ATOM 1031 OD2 ASP A 67 66.515 9.652 8.731 1.00 3.83 O ATOM 0 H ASP A 67 67.432 7.070 11.108 1.00 1.42 H new ATOM 0 HA ASP A 67 68.027 9.404 12.954 1.00 1.67 H new ATOM 0 HB2 ASP A 67 67.268 10.740 10.981 1.00 2.50 H new ATOM 0 HB3 ASP A 67 68.624 9.733 10.515 1.00 2.50 H new ATOM 1036 N GLY A 68 65.524 7.715 12.955 1.00 1.77 N ATOM 1037 CA GLY A 68 64.110 7.590 13.411 1.00 2.43 C ATOM 1038 C GLY A 68 63.200 8.412 12.496 1.00 2.01 C ATOM 1039 O GLY A 68 62.268 9.050 12.944 1.00 2.65 O ATOM 0 H GLY A 68 66.054 6.844 12.943 1.00 1.77 H new ATOM 0 HA2 GLY A 68 63.805 6.544 13.399 1.00 2.43 H new ATOM 0 HA3 GLY A 68 64.017 7.937 14.440 1.00 2.43 H new ATOM 1043 N SER A 69 63.461 8.401 11.217 1.00 1.59 N ATOM 1044 CA SER A 69 62.607 9.182 10.276 1.00 1.99 C ATOM 1045 C SER A 69 61.570 8.267 9.618 1.00 1.42 C ATOM 1046 O SER A 69 60.467 8.678 9.317 1.00 1.97 O ATOM 1047 CB SER A 69 63.573 9.737 9.232 1.00 2.89 C ATOM 1048 OG SER A 69 63.850 8.730 8.267 1.00 3.53 O ATOM 0 H SER A 69 64.227 7.886 10.783 1.00 1.59 H new ATOM 0 HA SER A 69 62.055 9.974 10.781 1.00 1.99 H new ATOM 0 HB2 SER A 69 63.140 10.612 8.748 1.00 2.89 H new ATOM 0 HB3 SER A 69 64.497 10.062 9.711 1.00 2.89 H new ATOM 0 HG SER A 69 63.598 9.052 7.376 1.00 3.53 H new ATOM 1054 N GLY A 70 61.917 7.029 9.392 1.00 1.23 N ATOM 1055 CA GLY A 70 60.952 6.090 8.753 1.00 1.51 C ATOM 1056 C GLY A 70 61.143 6.118 7.236 1.00 1.28 C ATOM 1057 O GLY A 70 60.609 5.295 6.517 1.00 1.42 O ATOM 0 H GLY A 70 62.826 6.628 9.622 1.00 1.23 H new ATOM 0 HA2 GLY A 70 61.107 5.079 9.131 1.00 1.51 H new ATOM 0 HA3 GLY A 70 59.930 6.373 9.007 1.00 1.51 H new ATOM 1061 N THR A 71 61.904 7.056 6.742 1.00 1.12 N ATOM 1062 CA THR A 71 62.132 7.137 5.270 1.00 0.98 C ATOM 1063 C THR A 71 63.559 6.693 4.933 1.00 0.88 C ATOM 1064 O THR A 71 64.465 6.826 5.731 1.00 0.92 O ATOM 1065 CB THR A 71 61.929 8.612 4.920 1.00 1.11 C ATOM 1066 OG1 THR A 71 62.784 9.410 5.727 1.00 1.83 O ATOM 1067 CG2 THR A 71 60.473 9.003 5.174 1.00 1.34 C ATOM 0 H THR A 71 62.378 7.771 7.294 1.00 1.12 H new ATOM 0 HA THR A 71 61.458 6.490 4.709 1.00 0.98 H new ATOM 0 HB THR A 71 62.167 8.773 3.868 1.00 1.11 H new ATOM 0 HG1 THR A 71 62.656 10.356 5.503 1.00 1.83 H new ATOM 0 HG21 THR A 71 60.330 10.054 4.924 1.00 1.34 H new ATOM 0 HG22 THR A 71 59.818 8.390 4.554 1.00 1.34 H new ATOM 0 HG23 THR A 71 60.231 8.844 6.225 1.00 1.34 H new ATOM 1075 N VAL A 72 63.765 6.162 3.758 1.00 0.83 N ATOM 1076 CA VAL A 72 65.133 5.707 3.376 1.00 0.76 C ATOM 1077 C VAL A 72 65.726 6.646 2.322 1.00 0.68 C ATOM 1078 O VAL A 72 65.174 6.822 1.253 1.00 0.72 O ATOM 1079 CB VAL A 72 64.952 4.300 2.791 1.00 0.79 C ATOM 1080 CG1 VAL A 72 66.257 3.520 2.938 1.00 0.87 C ATOM 1081 CG2 VAL A 72 63.837 3.558 3.538 1.00 1.02 C ATOM 0 H VAL A 72 63.047 6.024 3.047 1.00 0.83 H new ATOM 0 HA VAL A 72 65.812 5.705 4.229 1.00 0.76 H new ATOM 0 HB VAL A 72 64.684 4.385 1.738 1.00 0.79 H new ATOM 0 HG11 VAL A 72 66.132 2.520 2.523 1.00 0.87 H new ATOM 0 HG12 VAL A 72 67.053 4.038 2.402 1.00 0.87 H new ATOM 0 HG13 VAL A 72 66.519 3.445 3.993 1.00 0.87 H new ATOM 0 HG21 VAL A 72 63.717 2.561 3.115 1.00 1.02 H new ATOM 0 HG22 VAL A 72 64.098 3.476 4.593 1.00 1.02 H new ATOM 0 HG23 VAL A 72 62.902 4.110 3.438 1.00 1.02 H new ATOM 1091 N ASP A 73 66.846 7.249 2.612 1.00 0.72 N ATOM 1092 CA ASP A 73 67.475 8.174 1.625 1.00 0.76 C ATOM 1093 C ASP A 73 68.422 7.400 0.706 1.00 0.83 C ATOM 1094 O ASP A 73 68.048 6.964 -0.364 1.00 1.49 O ATOM 1095 CB ASP A 73 68.254 9.182 2.471 1.00 0.98 C ATOM 1096 CG ASP A 73 69.198 9.982 1.570 1.00 1.30 C ATOM 1097 OD1 ASP A 73 68.715 10.854 0.867 1.00 1.99 O ATOM 1098 OD2 ASP A 73 70.386 9.708 1.599 1.00 1.89 O ATOM 0 H ASP A 73 67.354 7.142 3.490 1.00 0.72 H new ATOM 0 HA ASP A 73 66.739 8.660 0.985 1.00 0.76 H new ATOM 0 HB2 ASP A 73 67.565 9.854 2.982 1.00 0.98 H new ATOM 0 HB3 ASP A 73 68.823 8.663 3.242 1.00 0.98 H new ATOM 1103 N PHE A 74 69.648 7.222 1.119 1.00 0.67 N ATOM 1104 CA PHE A 74 70.619 6.471 0.274 1.00 0.64 C ATOM 1105 C PHE A 74 71.428 5.504 1.141 1.00 0.73 C ATOM 1106 O PHE A 74 71.398 4.305 0.947 1.00 0.87 O ATOM 1107 CB PHE A 74 71.529 7.541 -0.333 1.00 0.79 C ATOM 1108 CG PHE A 74 72.321 6.940 -1.469 1.00 0.86 C ATOM 1109 CD1 PHE A 74 71.711 6.723 -2.710 1.00 1.68 C ATOM 1110 CD2 PHE A 74 73.666 6.599 -1.281 1.00 1.33 C ATOM 1111 CE1 PHE A 74 72.444 6.163 -3.763 1.00 1.78 C ATOM 1112 CE2 PHE A 74 74.399 6.040 -2.335 1.00 1.45 C ATOM 1113 CZ PHE A 74 73.788 5.821 -3.575 1.00 1.20 C ATOM 0 H PHE A 74 70.019 7.565 2.005 1.00 0.67 H new ATOM 0 HA PHE A 74 70.127 5.875 -0.495 1.00 0.64 H new ATOM 0 HB2 PHE A 74 70.933 8.379 -0.694 1.00 0.79 H new ATOM 0 HB3 PHE A 74 72.204 7.934 0.427 1.00 0.79 H new ATOM 0 HD1 PHE A 74 70.674 6.988 -2.855 1.00 1.68 H new ATOM 0 HD2 PHE A 74 74.138 6.767 -0.324 1.00 1.33 H new ATOM 0 HE1 PHE A 74 71.973 5.995 -4.720 1.00 1.78 H new ATOM 0 HE2 PHE A 74 75.437 5.778 -2.191 1.00 1.45 H new ATOM 0 HZ PHE A 74 74.354 5.388 -4.387 1.00 1.20 H new ATOM 1123 N ASP A 75 72.148 6.016 2.104 1.00 0.94 N ATOM 1124 CA ASP A 75 72.952 5.124 2.986 1.00 1.11 C ATOM 1125 C ASP A 75 72.048 4.067 3.622 1.00 0.90 C ATOM 1126 O ASP A 75 72.393 2.904 3.698 1.00 0.94 O ATOM 1127 CB ASP A 75 73.533 6.048 4.059 1.00 1.45 C ATOM 1128 CG ASP A 75 75.061 6.016 3.990 1.00 2.16 C ATOM 1129 OD1 ASP A 75 75.593 5.004 3.565 1.00 2.78 O ATOM 1130 OD2 ASP A 75 75.672 7.003 4.364 1.00 2.66 O ATOM 0 H ASP A 75 72.213 7.011 2.317 1.00 0.94 H new ATOM 0 HA ASP A 75 73.732 4.593 2.441 1.00 1.11 H new ATOM 0 HB2 ASP A 75 73.173 7.066 3.910 1.00 1.45 H new ATOM 0 HB3 ASP A 75 73.197 5.732 5.047 1.00 1.45 H new ATOM 1135 N GLU A 76 70.890 4.461 4.078 1.00 0.81 N ATOM 1136 CA GLU A 76 69.960 3.479 4.706 1.00 0.76 C ATOM 1137 C GLU A 76 69.415 2.517 3.645 1.00 0.62 C ATOM 1138 O GLU A 76 69.277 1.333 3.879 1.00 0.61 O ATOM 1139 CB GLU A 76 68.829 4.323 5.296 1.00 0.93 C ATOM 1140 CG GLU A 76 69.413 5.387 6.226 1.00 1.09 C ATOM 1141 CD GLU A 76 68.279 6.210 6.838 1.00 1.59 C ATOM 1142 OE1 GLU A 76 67.728 7.040 6.133 1.00 1.93 O ATOM 1143 OE2 GLU A 76 67.979 5.996 8.001 1.00 2.25 O ATOM 0 H GLU A 76 70.547 5.421 4.043 1.00 0.81 H new ATOM 0 HA GLU A 76 70.452 2.871 5.465 1.00 0.76 H new ATOM 0 HB2 GLU A 76 68.261 4.797 4.496 1.00 0.93 H new ATOM 0 HB3 GLU A 76 68.136 3.686 5.846 1.00 0.93 H new ATOM 0 HG2 GLU A 76 69.999 4.914 7.014 1.00 1.09 H new ATOM 0 HG3 GLU A 76 70.090 6.037 5.672 1.00 1.09 H new ATOM 1150 N PHE A 77 69.104 3.021 2.483 1.00 0.59 N ATOM 1151 CA PHE A 77 68.567 2.140 1.405 1.00 0.57 C ATOM 1152 C PHE A 77 69.582 1.045 1.062 1.00 0.59 C ATOM 1153 O PHE A 77 69.252 -0.122 0.992 1.00 0.71 O ATOM 1154 CB PHE A 77 68.354 3.067 0.208 1.00 0.62 C ATOM 1155 CG PHE A 77 67.890 2.259 -0.981 1.00 0.72 C ATOM 1156 CD1 PHE A 77 66.726 1.488 -0.892 1.00 1.51 C ATOM 1157 CD2 PHE A 77 68.626 2.282 -2.172 1.00 1.42 C ATOM 1158 CE1 PHE A 77 66.295 0.740 -1.994 1.00 1.76 C ATOM 1159 CE2 PHE A 77 68.195 1.534 -3.274 1.00 1.60 C ATOM 1160 CZ PHE A 77 67.030 0.763 -3.185 1.00 1.37 C ATOM 0 H PHE A 77 69.198 4.005 2.232 1.00 0.59 H new ATOM 0 HA PHE A 77 67.646 1.638 1.701 1.00 0.57 H new ATOM 0 HB2 PHE A 77 67.615 3.830 0.453 1.00 0.62 H new ATOM 0 HB3 PHE A 77 69.282 3.587 -0.032 1.00 0.62 H new ATOM 0 HD1 PHE A 77 66.160 1.470 0.027 1.00 1.51 H new ATOM 0 HD2 PHE A 77 69.525 2.876 -2.240 1.00 1.42 H new ATOM 0 HE1 PHE A 77 65.396 0.146 -1.925 1.00 1.76 H new ATOM 0 HE2 PHE A 77 68.762 1.552 -4.193 1.00 1.60 H new ATOM 0 HZ PHE A 77 66.698 0.186 -4.035 1.00 1.37 H new ATOM 1170 N LEU A 78 70.814 1.415 0.842 1.00 0.57 N ATOM 1171 CA LEU A 78 71.850 0.400 0.500 1.00 0.62 C ATOM 1172 C LEU A 78 72.103 -0.530 1.691 1.00 0.61 C ATOM 1173 O LEU A 78 71.988 -1.735 1.584 1.00 0.68 O ATOM 1174 CB LEU A 78 73.105 1.210 0.177 1.00 0.66 C ATOM 1175 CG LEU A 78 73.185 1.446 -1.332 1.00 0.73 C ATOM 1176 CD1 LEU A 78 74.377 2.350 -1.645 1.00 1.10 C ATOM 1177 CD2 LEU A 78 73.360 0.105 -2.047 1.00 1.34 C ATOM 0 H LEU A 78 71.148 2.378 0.884 1.00 0.57 H new ATOM 0 HA LEU A 78 71.545 -0.233 -0.333 1.00 0.62 H new ATOM 0 HB2 LEU A 78 73.081 2.164 0.704 1.00 0.66 H new ATOM 0 HB3 LEU A 78 73.992 0.678 0.520 1.00 0.66 H new ATOM 0 HG LEU A 78 72.268 1.925 -1.675 1.00 0.73 H new ATOM 0 HD11 LEU A 78 74.434 2.518 -2.720 1.00 1.10 H new ATOM 0 HD12 LEU A 78 74.253 3.305 -1.135 1.00 1.10 H new ATOM 0 HD13 LEU A 78 75.295 1.872 -1.303 1.00 1.10 H new ATOM 0 HD21 LEU A 78 73.417 0.271 -3.123 1.00 1.34 H new ATOM 0 HD22 LEU A 78 74.278 -0.373 -1.704 1.00 1.34 H new ATOM 0 HD23 LEU A 78 72.510 -0.540 -1.824 1.00 1.34 H new ATOM 1189 N VAL A 79 72.449 0.019 2.823 1.00 0.64 N ATOM 1190 CA VAL A 79 72.708 -0.839 4.015 1.00 0.68 C ATOM 1191 C VAL A 79 71.577 -1.855 4.185 1.00 0.78 C ATOM 1192 O VAL A 79 71.764 -2.919 4.741 1.00 0.92 O ATOM 1193 CB VAL A 79 72.746 0.129 5.196 1.00 0.73 C ATOM 1194 CG1 VAL A 79 72.906 -0.659 6.498 1.00 1.15 C ATOM 1195 CG2 VAL A 79 73.929 1.087 5.032 1.00 0.91 C ATOM 0 H VAL A 79 72.563 1.021 2.975 1.00 0.64 H new ATOM 0 HA VAL A 79 73.634 -1.407 3.926 1.00 0.68 H new ATOM 0 HB VAL A 79 71.817 0.699 5.228 1.00 0.73 H new ATOM 0 HG11 VAL A 79 72.933 0.032 7.341 1.00 1.15 H new ATOM 0 HG12 VAL A 79 72.065 -1.342 6.616 1.00 1.15 H new ATOM 0 HG13 VAL A 79 73.834 -1.229 6.466 1.00 1.15 H new ATOM 0 HG21 VAL A 79 73.957 1.778 5.874 1.00 0.91 H new ATOM 0 HG22 VAL A 79 74.857 0.517 5.000 1.00 0.91 H new ATOM 0 HG23 VAL A 79 73.816 1.649 4.105 1.00 0.91 H new ATOM 1205 N MET A 80 70.406 -1.537 3.707 1.00 0.82 N ATOM 1206 CA MET A 80 69.265 -2.488 3.838 1.00 0.93 C ATOM 1207 C MET A 80 69.492 -3.706 2.942 1.00 0.92 C ATOM 1208 O MET A 80 69.337 -4.835 3.361 1.00 0.99 O ATOM 1209 CB MET A 80 68.037 -1.702 3.379 1.00 1.04 C ATOM 1210 CG MET A 80 67.140 -1.405 4.581 1.00 1.05 C ATOM 1211 SD MET A 80 66.165 0.084 4.255 1.00 1.64 S ATOM 1212 CE MET A 80 65.022 -0.654 3.063 1.00 1.27 C ATOM 0 H MET A 80 70.189 -0.661 3.232 1.00 0.82 H new ATOM 0 HA MET A 80 69.150 -2.859 4.856 1.00 0.93 H new ATOM 0 HB2 MET A 80 68.345 -0.771 2.904 1.00 1.04 H new ATOM 0 HB3 MET A 80 67.485 -2.273 2.633 1.00 1.04 H new ATOM 0 HG2 MET A 80 66.479 -2.250 4.772 1.00 1.05 H new ATOM 0 HG3 MET A 80 67.747 -1.266 5.476 1.00 1.05 H new ATOM 0 HE1 MET A 80 64.231 0.058 2.829 1.00 1.27 H new ATOM 0 HE2 MET A 80 65.562 -0.910 2.151 1.00 1.27 H new ATOM 0 HE3 MET A 80 64.583 -1.556 3.490 1.00 1.27 H new ATOM 1222 N MET A 81 69.864 -3.487 1.710 1.00 0.86 N ATOM 1223 CA MET A 81 70.106 -4.636 0.791 1.00 0.88 C ATOM 1224 C MET A 81 71.289 -5.467 1.294 1.00 0.90 C ATOM 1225 O MET A 81 71.164 -6.647 1.552 1.00 1.04 O ATOM 1226 CB MET A 81 70.430 -4.002 -0.563 1.00 0.86 C ATOM 1227 CG MET A 81 69.338 -4.369 -1.571 1.00 0.97 C ATOM 1228 SD MET A 81 69.499 -3.323 -3.041 1.00 1.31 S ATOM 1229 CE MET A 81 67.786 -2.744 -3.094 1.00 0.93 C ATOM 0 H MET A 81 70.011 -2.564 1.301 1.00 0.86 H new ATOM 0 HA MET A 81 69.248 -5.306 0.729 1.00 0.88 H new ATOM 0 HB2 MET A 81 70.498 -2.919 -0.463 1.00 0.86 H new ATOM 0 HB3 MET A 81 71.400 -4.351 -0.918 1.00 0.86 H new ATOM 0 HG2 MET A 81 69.422 -5.420 -1.848 1.00 0.97 H new ATOM 0 HG3 MET A 81 68.354 -4.235 -1.122 1.00 0.97 H new ATOM 0 HE1 MET A 81 67.703 -1.917 -3.799 1.00 0.93 H new ATOM 0 HE2 MET A 81 67.136 -3.559 -3.413 1.00 0.93 H new ATOM 0 HE3 MET A 81 67.485 -2.407 -2.102 1.00 0.93 H new ATOM 1239 N VAL A 82 72.434 -4.858 1.441 1.00 0.81 N ATOM 1240 CA VAL A 82 73.621 -5.614 1.934 1.00 0.87 C ATOM 1241 C VAL A 82 73.251 -6.409 3.189 1.00 0.93 C ATOM 1242 O VAL A 82 73.626 -7.553 3.345 1.00 1.06 O ATOM 1243 CB VAL A 82 74.665 -4.544 2.257 1.00 0.86 C ATOM 1244 CG1 VAL A 82 74.088 -3.555 3.270 1.00 1.12 C ATOM 1245 CG2 VAL A 82 75.909 -5.205 2.850 1.00 1.38 C ATOM 0 H VAL A 82 72.599 -3.871 1.242 1.00 0.81 H new ATOM 0 HA VAL A 82 73.992 -6.332 1.203 1.00 0.87 H new ATOM 0 HB VAL A 82 74.933 -4.015 1.342 1.00 0.86 H new ATOM 0 HG11 VAL A 82 74.833 -2.793 3.499 1.00 1.12 H new ATOM 0 HG12 VAL A 82 73.201 -3.081 2.851 1.00 1.12 H new ATOM 0 HG13 VAL A 82 73.818 -4.085 4.183 1.00 1.12 H new ATOM 0 HG21 VAL A 82 76.652 -4.441 3.080 1.00 1.38 H new ATOM 0 HG22 VAL A 82 75.639 -5.735 3.763 1.00 1.38 H new ATOM 0 HG23 VAL A 82 76.324 -5.911 2.130 1.00 1.38 H new ATOM 1255 N ARG A 83 72.509 -5.811 4.082 1.00 0.92 N ATOM 1256 CA ARG A 83 72.109 -6.533 5.323 1.00 1.06 C ATOM 1257 C ARG A 83 71.463 -7.873 4.965 1.00 1.17 C ATOM 1258 O ARG A 83 71.711 -8.882 5.593 1.00 1.35 O ATOM 1259 CB ARG A 83 71.091 -5.615 6.001 1.00 1.12 C ATOM 1260 CG ARG A 83 71.760 -4.875 7.160 1.00 1.21 C ATOM 1261 CD ARG A 83 70.707 -4.509 8.208 1.00 1.42 C ATOM 1262 NE ARG A 83 71.176 -5.150 9.467 1.00 1.54 N ATOM 1263 CZ ARG A 83 71.561 -4.410 10.470 1.00 1.90 C ATOM 1264 NH1 ARG A 83 72.380 -3.413 10.270 1.00 1.93 N ATOM 1265 NH2 ARG A 83 71.127 -4.667 11.674 1.00 2.73 N ATOM 0 H ARG A 83 72.163 -4.855 4.005 1.00 0.92 H new ATOM 0 HA ARG A 83 72.959 -6.750 5.970 1.00 1.06 H new ATOM 0 HB2 ARG A 83 70.694 -4.900 5.280 1.00 1.12 H new ATOM 0 HB3 ARG A 83 70.247 -6.199 6.368 1.00 1.12 H new ATOM 0 HG2 ARG A 83 72.532 -5.501 7.608 1.00 1.21 H new ATOM 0 HG3 ARG A 83 72.253 -3.974 6.794 1.00 1.21 H new ATOM 0 HD2 ARG A 83 70.624 -3.428 8.323 1.00 1.42 H new ATOM 0 HD3 ARG A 83 69.721 -4.876 7.922 1.00 1.42 H new ATOM 0 HE ARG A 83 71.196 -6.167 9.545 1.00 1.54 H new ATOM 0 HH11 ARG A 83 72.719 -3.212 9.329 1.00 1.93 H new ATOM 0 HH12 ARG A 83 72.681 -2.835 11.055 1.00 1.93 H new ATOM 0 HH21 ARG A 83 70.487 -5.446 11.830 1.00 2.73 H new ATOM 0 HH22 ARG A 83 71.428 -4.089 12.459 1.00 2.73 H new ATOM 1279 N CYS A 84 70.633 -7.888 3.958 1.00 1.21 N ATOM 1280 CA CYS A 84 69.967 -9.161 3.557 1.00 1.46 C ATOM 1281 C CYS A 84 70.445 -9.593 2.168 1.00 1.52 C ATOM 1282 O CYS A 84 69.654 -9.877 1.291 1.00 1.97 O ATOM 1283 CB CYS A 84 68.474 -8.837 3.534 1.00 1.72 C ATOM 1284 SG CYS A 84 67.543 -10.316 3.063 1.00 2.58 S ATOM 0 H CYS A 84 70.387 -7.074 3.395 1.00 1.21 H new ATOM 0 HA CYS A 84 70.195 -9.979 4.240 1.00 1.46 H new ATOM 0 HB2 CYS A 84 68.151 -8.488 4.515 1.00 1.72 H new ATOM 0 HB3 CYS A 84 68.277 -8.030 2.828 1.00 1.72 H new ATOM 0 HG CYS A 84 68.005 -10.781 1.940 1.00 2.58 H new ATOM 1290 N MET A 85 71.732 -9.643 1.963 1.00 1.31 N ATOM 1291 CA MET A 85 72.258 -10.058 0.630 1.00 1.51 C ATOM 1292 C MET A 85 72.855 -11.465 0.713 1.00 1.66 C ATOM 1293 O MET A 85 72.221 -12.440 0.360 1.00 2.46 O ATOM 1294 CB MET A 85 73.341 -9.033 0.296 1.00 1.47 C ATOM 1295 CG MET A 85 72.781 -8.003 -0.688 1.00 1.57 C ATOM 1296 SD MET A 85 74.138 -7.274 -1.637 1.00 1.89 S ATOM 1297 CE MET A 85 73.269 -5.774 -2.154 1.00 1.57 C ATOM 0 H MET A 85 72.442 -9.415 2.659 1.00 1.31 H new ATOM 0 HA MET A 85 71.479 -10.089 -0.131 1.00 1.51 H new ATOM 0 HB2 MET A 85 73.680 -8.537 1.205 1.00 1.47 H new ATOM 0 HB3 MET A 85 74.208 -9.532 -0.137 1.00 1.47 H new ATOM 0 HG2 MET A 85 72.067 -8.478 -1.361 1.00 1.57 H new ATOM 0 HG3 MET A 85 72.241 -7.225 -0.148 1.00 1.57 H new ATOM 0 HE1 MET A 85 73.667 -5.434 -3.110 1.00 1.57 H new ATOM 0 HE2 MET A 85 72.205 -5.988 -2.259 1.00 1.57 H new ATOM 0 HE3 MET A 85 73.411 -4.995 -1.405 1.00 1.57 H new