USER MOD reduce.3.24.130724 H: found=0, std=0, add=609, rem=0, adj=14 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 35 CYS SG : rot 1:sc= 0.619 USER MOD Set 1.2: A 69 SER OG : rot -151:sc= 0.746 USER MOD Set 1.3: A 71 THR OG1 : rot 180:sc= 0.00466 USER MOD Set 2.1: A 60 MET CE :methyl -175:sc= 0 (180deg=0) USER MOD Set 2.2: A 84 CYS SG : rot 180:sc= 0 USER MOD Set 3.1: A 45 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 81 MET CE :methyl 180:sc= 0 (180deg=0) 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 : amide:sc= -0.0558 X(o=-0.056,f=-0.056) USER MOD Single : A 13 THR OG1 : rot -170:sc= -1.98! USER MOD Single : A 16 GLN : amide:sc= -0.499 K(o=-0.5,f=-3!) USER MOD Single : A 17 LYS NZ :NH3+ -124:sc= -0.0392 (180deg=-0.527) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -150:sc= -0.348 USER MOD Single : A 39 LYS NZ :NH3+ -153:sc= -0.305 (180deg=-0.714) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -0.215 K(o=-0.21,f=-1) USER MOD Single : A 51 ASN : amide:sc= -1.51 K(o=-1.5,f=-5.2!) USER MOD Single : A 53 THR OG1 : rot 180:sc= -1.67! USER MOD Single : A 58 GLN : amide:sc= -1.17! C(o=-1.2!,f=-1.4!) USER MOD Single : A 80 MET CE :methyl -153:sc= -1.2 (180deg=-2.03!) USER MOD Single : A 85 MET CE :methyl -169:sc= -0.743 (180deg=-1.01) USER MOD ----------------------------------------------------------------- ATOM 63 N TYR A 5 78.893 -2.581 8.848 1.00 1.29 N ATOM 64 CA TYR A 5 78.121 -2.218 7.626 1.00 1.15 C ATOM 65 C TYR A 5 78.825 -1.088 6.870 1.00 1.04 C ATOM 66 O TYR A 5 78.774 -1.015 5.658 1.00 1.02 O ATOM 67 CB TYR A 5 76.759 -1.757 8.142 1.00 1.16 C ATOM 68 CG TYR A 5 76.045 -2.927 8.777 1.00 1.39 C ATOM 69 CD1 TYR A 5 75.548 -3.959 7.974 1.00 1.97 C ATOM 70 CD2 TYR A 5 75.885 -2.981 10.166 1.00 1.89 C ATOM 71 CE1 TYR A 5 74.890 -5.048 8.560 1.00 2.21 C ATOM 72 CE2 TYR A 5 75.226 -4.069 10.753 1.00 2.12 C ATOM 73 CZ TYR A 5 74.728 -5.102 9.949 1.00 1.97 C ATOM 74 OH TYR A 5 74.079 -6.174 10.527 1.00 2.28 O ATOM 0 HA TYR A 5 78.031 -3.052 6.930 1.00 1.15 H new ATOM 0 HB2 TYR A 5 76.885 -0.955 8.869 1.00 1.16 H new ATOM 0 HB3 TYR A 5 76.164 -1.354 7.323 1.00 1.16 H new ATOM 0 HD1 TYR A 5 75.672 -3.916 6.902 1.00 1.97 H new ATOM 0 HD2 TYR A 5 76.269 -2.184 10.785 1.00 1.89 H new ATOM 0 HE1 TYR A 5 74.508 -5.846 7.940 1.00 2.21 H new ATOM 0 HE2 TYR A 5 75.102 -4.111 11.825 1.00 2.12 H new ATOM 0 HH TYR A 5 74.054 -6.055 11.499 1.00 2.28 H new ATOM 84 N LYS A 6 79.485 -0.208 7.573 1.00 1.08 N ATOM 85 CA LYS A 6 80.191 0.909 6.883 1.00 1.15 C ATOM 86 C LYS A 6 81.231 0.345 5.912 1.00 1.34 C ATOM 87 O LYS A 6 81.692 1.026 5.017 1.00 1.48 O ATOM 88 CB LYS A 6 80.872 1.705 7.998 1.00 1.28 C ATOM 89 CG LYS A 6 79.820 2.505 8.770 1.00 1.93 C ATOM 90 CD LYS A 6 80.405 3.859 9.175 1.00 2.17 C ATOM 91 CE LYS A 6 79.272 4.870 9.365 1.00 3.13 C ATOM 92 NZ LYS A 6 79.494 5.445 10.721 1.00 3.45 N ATOM 0 H LYS A 6 79.566 -0.214 8.590 1.00 1.08 H new ATOM 0 HA LYS A 6 79.512 1.532 6.302 1.00 1.15 H new ATOM 0 HB2 LYS A 6 81.398 1.029 8.673 1.00 1.28 H new ATOM 0 HB3 LYS A 6 81.618 2.378 7.575 1.00 1.28 H new ATOM 0 HG2 LYS A 6 78.933 2.650 8.153 1.00 1.93 H new ATOM 0 HG3 LYS A 6 79.506 1.953 9.656 1.00 1.93 H new ATOM 0 HD2 LYS A 6 80.976 3.759 10.098 1.00 2.17 H new ATOM 0 HD3 LYS A 6 81.096 4.212 8.410 1.00 2.17 H new ATOM 0 HE2 LYS A 6 79.301 5.644 8.598 1.00 3.13 H new ATOM 0 HE3 LYS A 6 78.297 4.388 9.295 1.00 3.13 H new ATOM 0 HZ1 LYS A 6 78.756 6.148 10.925 1.00 3.45 H new ATOM 0 HZ2 LYS A 6 79.455 4.686 11.431 1.00 3.45 H new ATOM 0 HZ3 LYS A 6 80.427 5.903 10.755 1.00 3.45 H new ATOM 106 N ALA A 7 81.598 -0.896 6.080 1.00 1.45 N ATOM 107 CA ALA A 7 82.602 -1.507 5.165 1.00 1.74 C ATOM 108 C ALA A 7 81.889 -2.294 4.062 1.00 1.74 C ATOM 109 O ALA A 7 82.322 -2.325 2.928 1.00 1.92 O ATOM 110 CB ALA A 7 83.425 -2.446 6.048 1.00 1.95 C ATOM 0 H ALA A 7 81.246 -1.513 6.812 1.00 1.45 H new ATOM 0 HA ALA A 7 83.227 -0.761 4.675 1.00 1.74 H new ATOM 0 HB1 ALA A 7 84.189 -2.936 5.445 1.00 1.95 H new ATOM 0 HB2 ALA A 7 83.902 -1.873 6.843 1.00 1.95 H new ATOM 0 HB3 ALA A 7 82.771 -3.199 6.487 1.00 1.95 H new ATOM 116 N ALA A 8 80.796 -2.927 4.389 1.00 1.60 N ATOM 117 CA ALA A 8 80.050 -3.709 3.362 1.00 1.68 C ATOM 118 C ALA A 8 79.437 -2.765 2.327 1.00 1.49 C ATOM 119 O ALA A 8 79.278 -3.111 1.173 1.00 1.62 O ATOM 120 CB ALA A 8 78.954 -4.439 4.138 1.00 1.71 C ATOM 0 H ALA A 8 80.387 -2.937 5.323 1.00 1.60 H new ATOM 0 HA ALA A 8 80.694 -4.402 2.820 1.00 1.68 H new ATOM 0 HB1 ALA A 8 78.359 -5.039 3.450 1.00 1.71 H new ATOM 0 HB2 ALA A 8 79.409 -5.089 4.886 1.00 1.71 H new ATOM 0 HB3 ALA A 8 78.312 -3.711 4.633 1.00 1.71 H new ATOM 126 N VAL A 9 79.092 -1.573 2.731 1.00 1.25 N ATOM 127 CA VAL A 9 78.490 -0.605 1.770 1.00 1.20 C ATOM 128 C VAL A 9 79.586 0.042 0.920 1.00 1.40 C ATOM 129 O VAL A 9 79.398 0.317 -0.249 1.00 1.41 O ATOM 130 CB VAL A 9 77.798 0.443 2.641 1.00 1.13 C ATOM 131 CG1 VAL A 9 77.098 1.467 1.748 1.00 1.83 C ATOM 132 CG2 VAL A 9 76.763 -0.242 3.536 1.00 1.52 C ATOM 0 H VAL A 9 79.201 -1.227 3.684 1.00 1.25 H new ATOM 0 HA VAL A 9 77.794 -1.084 1.082 1.00 1.20 H new ATOM 0 HB VAL A 9 78.540 0.947 3.260 1.00 1.13 H new ATOM 0 HG11 VAL A 9 76.604 2.214 2.369 1.00 1.83 H new ATOM 0 HG12 VAL A 9 77.833 1.955 1.108 1.00 1.83 H new ATOM 0 HG13 VAL A 9 76.356 0.963 1.129 1.00 1.83 H new ATOM 0 HG21 VAL A 9 76.269 0.504 4.158 1.00 1.52 H new ATOM 0 HG22 VAL A 9 76.022 -0.746 2.915 1.00 1.52 H new ATOM 0 HG23 VAL A 9 77.260 -0.973 4.173 1.00 1.52 H new ATOM 142 N GLU A 10 80.730 0.290 1.498 1.00 1.64 N ATOM 143 CA GLU A 10 81.836 0.919 0.721 1.00 1.94 C ATOM 144 C GLU A 10 82.505 -0.120 -0.181 1.00 1.97 C ATOM 145 O GLU A 10 83.236 0.214 -1.092 1.00 2.19 O ATOM 146 CB GLU A 10 82.821 1.426 1.774 1.00 2.23 C ATOM 147 CG GLU A 10 83.028 2.932 1.599 1.00 2.75 C ATOM 148 CD GLU A 10 83.988 3.183 0.434 1.00 3.11 C ATOM 149 OE1 GLU A 10 85.182 3.038 0.635 1.00 3.35 O ATOM 150 OE2 GLU A 10 83.511 3.515 -0.639 1.00 3.61 O ATOM 0 H GLU A 10 80.946 0.085 2.473 1.00 1.64 H new ATOM 0 HA GLU A 10 81.482 1.721 0.074 1.00 1.94 H new ATOM 0 HB2 GLU A 10 82.441 1.214 2.774 1.00 2.23 H new ATOM 0 HB3 GLU A 10 83.773 0.904 1.677 1.00 2.23 H new ATOM 0 HG2 GLU A 10 82.073 3.422 1.409 1.00 2.75 H new ATOM 0 HG3 GLU A 10 83.431 3.363 2.515 1.00 2.75 H new ATOM 157 N GLN A 11 82.261 -1.377 0.066 1.00 1.87 N ATOM 158 CA GLN A 11 82.884 -2.438 -0.776 1.00 2.00 C ATOM 159 C GLN A 11 82.234 -2.461 -2.163 1.00 1.46 C ATOM 160 O GLN A 11 82.802 -2.958 -3.115 1.00 1.69 O ATOM 161 CB GLN A 11 82.612 -3.746 -0.032 1.00 2.54 C ATOM 162 CG GLN A 11 83.942 -4.401 0.347 1.00 3.27 C ATOM 163 CD GLN A 11 83.992 -4.616 1.861 1.00 3.83 C ATOM 164 OE1 GLN A 11 83.258 -5.423 2.397 1.00 4.41 O ATOM 165 NE2 GLN A 11 84.834 -3.923 2.578 1.00 3.95 N ATOM 0 H GLN A 11 81.657 -1.716 0.815 1.00 1.87 H new ATOM 0 HA GLN A 11 83.950 -2.272 -0.929 1.00 2.00 H new ATOM 0 HB2 GLN A 11 82.021 -3.552 0.863 1.00 2.54 H new ATOM 0 HB3 GLN A 11 82.028 -4.419 -0.659 1.00 2.54 H new ATOM 0 HG2 GLN A 11 84.050 -5.354 -0.170 1.00 3.27 H new ATOM 0 HG3 GLN A 11 84.773 -3.771 0.031 1.00 3.27 H new ATOM 0 HE21 GLN A 11 85.450 -3.246 2.128 1.00 3.95 H new ATOM 0 HE22 GLN A 11 84.876 -4.059 3.588 1.00 3.95 H new ATOM 174 N LEU A 12 81.050 -1.928 -2.285 1.00 1.14 N ATOM 175 CA LEU A 12 80.369 -1.921 -3.612 1.00 1.23 C ATOM 176 C LEU A 12 81.241 -1.203 -4.646 1.00 1.75 C ATOM 177 O LEU A 12 82.016 -0.326 -4.317 1.00 2.52 O ATOM 178 CB LEU A 12 79.064 -1.155 -3.385 1.00 1.10 C ATOM 179 CG LEU A 12 78.141 -1.971 -2.477 1.00 1.16 C ATOM 180 CD1 LEU A 12 76.819 -1.225 -2.291 1.00 1.74 C ATOM 181 CD2 LEU A 12 77.869 -3.335 -3.117 1.00 1.62 C ATOM 0 H LEU A 12 80.524 -1.497 -1.525 1.00 1.14 H new ATOM 0 HA LEU A 12 80.188 -2.927 -3.990 1.00 1.23 H new ATOM 0 HB2 LEU A 12 79.273 -0.186 -2.931 1.00 1.10 H new ATOM 0 HB3 LEU A 12 78.574 -0.961 -4.339 1.00 1.10 H new ATOM 0 HG LEU A 12 78.619 -2.113 -1.508 1.00 1.16 H new ATOM 0 HD11 LEU A 12 76.161 -1.806 -1.644 1.00 1.74 H new ATOM 0 HD12 LEU A 12 77.010 -0.254 -1.835 1.00 1.74 H new ATOM 0 HD13 LEU A 12 76.342 -1.083 -3.261 1.00 1.74 H new ATOM 0 HD21 LEU A 12 77.212 -3.916 -2.470 1.00 1.62 H new ATOM 0 HD22 LEU A 12 77.391 -3.193 -4.086 1.00 1.62 H new ATOM 0 HD23 LEU A 12 78.810 -3.868 -3.251 1.00 1.62 H new ATOM 193 N THR A 13 81.123 -1.568 -5.893 1.00 1.74 N ATOM 194 CA THR A 13 81.948 -0.906 -6.945 1.00 2.37 C ATOM 195 C THR A 13 81.347 0.454 -7.315 1.00 2.28 C ATOM 196 O THR A 13 80.179 0.708 -7.093 1.00 1.84 O ATOM 197 CB THR A 13 81.898 -1.855 -8.145 1.00 2.87 C ATOM 198 OG1 THR A 13 80.595 -1.833 -8.710 1.00 2.80 O ATOM 199 CG2 THR A 13 82.237 -3.275 -7.689 1.00 3.47 C ATOM 0 H THR A 13 80.492 -2.295 -6.230 1.00 1.74 H new ATOM 0 HA THR A 13 82.969 -0.722 -6.611 1.00 2.37 H new ATOM 0 HB THR A 13 82.623 -1.535 -8.893 1.00 2.87 H new ATOM 0 HG1 THR A 13 80.514 -2.550 -9.373 1.00 2.80 H new ATOM 0 HG21 THR A 13 82.201 -3.950 -8.544 1.00 3.47 H new ATOM 0 HG22 THR A 13 83.238 -3.289 -7.257 1.00 3.47 H new ATOM 0 HG23 THR A 13 81.514 -3.599 -6.940 1.00 3.47 H new ATOM 207 N GLU A 14 82.135 1.328 -7.877 1.00 2.79 N ATOM 208 CA GLU A 14 81.608 2.668 -8.263 1.00 2.85 C ATOM 209 C GLU A 14 80.428 2.511 -9.223 1.00 2.54 C ATOM 210 O GLU A 14 79.377 3.092 -9.033 1.00 2.21 O ATOM 211 CB GLU A 14 82.776 3.370 -8.957 1.00 3.57 C ATOM 212 CG GLU A 14 82.864 4.818 -8.473 1.00 3.91 C ATOM 213 CD GLU A 14 84.171 5.021 -7.705 1.00 4.24 C ATOM 214 OE1 GLU A 14 85.185 5.239 -8.347 1.00 4.66 O ATOM 215 OE2 GLU A 14 84.136 4.955 -6.488 1.00 4.48 O ATOM 0 H GLU A 14 83.121 1.173 -8.086 1.00 2.79 H new ATOM 0 HA GLU A 14 81.247 3.234 -7.404 1.00 2.85 H new ATOM 0 HB2 GLU A 14 83.708 2.847 -8.742 1.00 3.57 H new ATOM 0 HB3 GLU A 14 82.638 3.345 -10.038 1.00 3.57 H new ATOM 0 HG2 GLU A 14 82.819 5.500 -9.322 1.00 3.91 H new ATOM 0 HG3 GLU A 14 82.013 5.051 -7.832 1.00 3.91 H new ATOM 222 N GLU A 15 80.590 1.728 -10.255 1.00 2.73 N ATOM 223 CA GLU A 15 79.474 1.536 -11.223 1.00 2.59 C ATOM 224 C GLU A 15 78.211 1.083 -10.485 1.00 2.19 C ATOM 225 O GLU A 15 77.105 1.403 -10.875 1.00 2.08 O ATOM 226 CB GLU A 15 79.960 0.445 -12.179 1.00 3.01 C ATOM 227 CG GLU A 15 80.030 -0.892 -11.439 1.00 3.67 C ATOM 228 CD GLU A 15 80.691 -1.939 -12.338 1.00 4.32 C ATOM 229 OE1 GLU A 15 80.265 -2.070 -13.474 1.00 4.98 O ATOM 230 OE2 GLU A 15 81.611 -2.592 -11.875 1.00 4.51 O ATOM 0 H GLU A 15 81.445 1.214 -10.469 1.00 2.73 H new ATOM 0 HA GLU A 15 79.221 2.455 -11.752 1.00 2.59 H new ATOM 0 HB2 GLU A 15 79.284 0.366 -13.030 1.00 3.01 H new ATOM 0 HB3 GLU A 15 80.942 0.705 -12.575 1.00 3.01 H new ATOM 0 HG2 GLU A 15 80.598 -0.779 -10.516 1.00 3.67 H new ATOM 0 HG3 GLU A 15 79.028 -1.218 -11.159 1.00 3.67 H new ATOM 237 N GLN A 16 78.365 0.346 -9.418 1.00 2.04 N ATOM 238 CA GLN A 16 77.171 -0.118 -8.655 1.00 1.73 C ATOM 239 C GLN A 16 76.462 1.081 -8.020 1.00 1.35 C ATOM 240 O GLN A 16 75.277 1.283 -8.202 1.00 1.17 O ATOM 241 CB GLN A 16 77.726 -1.050 -7.578 1.00 1.74 C ATOM 242 CG GLN A 16 76.589 -1.500 -6.657 1.00 2.16 C ATOM 243 CD GLN A 16 76.204 -2.943 -6.990 1.00 2.30 C ATOM 244 OE1 GLN A 16 76.976 -3.670 -7.585 1.00 3.06 O ATOM 245 NE2 GLN A 16 75.033 -3.392 -6.629 1.00 2.19 N ATOM 0 H GLN A 16 79.264 0.046 -9.042 1.00 2.04 H new ATOM 0 HA GLN A 16 76.441 -0.623 -9.288 1.00 1.73 H new ATOM 0 HB2 GLN A 16 78.198 -1.917 -8.040 1.00 1.74 H new ATOM 0 HB3 GLN A 16 78.495 -0.538 -7.000 1.00 1.74 H new ATOM 0 HG2 GLN A 16 76.900 -1.427 -5.615 1.00 2.16 H new ATOM 0 HG3 GLN A 16 75.727 -0.845 -6.779 1.00 2.16 H new ATOM 0 HE21 GLN A 16 74.385 -2.783 -6.130 1.00 2.19 H new ATOM 0 HE22 GLN A 16 74.766 -4.352 -6.846 1.00 2.19 H new ATOM 254 N LYS A 17 77.180 1.882 -7.281 1.00 1.41 N ATOM 255 CA LYS A 17 76.550 3.072 -6.640 1.00 1.21 C ATOM 256 C LYS A 17 76.183 4.107 -7.707 1.00 1.08 C ATOM 257 O LYS A 17 75.508 5.080 -7.438 1.00 0.97 O ATOM 258 CB LYS A 17 77.623 3.631 -5.704 1.00 1.52 C ATOM 259 CG LYS A 17 77.657 2.809 -4.414 1.00 2.28 C ATOM 260 CD LYS A 17 79.110 2.594 -3.983 1.00 2.64 C ATOM 261 CE LYS A 17 79.519 3.689 -2.996 1.00 2.74 C ATOM 262 NZ LYS A 17 78.842 3.330 -1.720 1.00 2.91 N ATOM 0 H LYS A 17 78.176 1.764 -7.093 1.00 1.41 H new ATOM 0 HA LYS A 17 75.634 2.820 -6.106 1.00 1.21 H new ATOM 0 HB2 LYS A 17 78.597 3.601 -6.192 1.00 1.52 H new ATOM 0 HB3 LYS A 17 77.413 4.676 -5.476 1.00 1.52 H new ATOM 0 HG2 LYS A 17 77.106 3.324 -3.627 1.00 2.28 H new ATOM 0 HG3 LYS A 17 77.167 1.848 -4.570 1.00 2.28 H new ATOM 0 HD2 LYS A 17 79.222 1.613 -3.521 1.00 2.64 H new ATOM 0 HD3 LYS A 17 79.765 2.612 -4.854 1.00 2.64 H new ATOM 0 HE2 LYS A 17 80.601 3.724 -2.872 1.00 2.74 H new ATOM 0 HE3 LYS A 17 79.206 4.673 -3.346 1.00 2.74 H new ATOM 0 HZ1 LYS A 17 78.255 4.128 -1.402 1.00 2.91 H new ATOM 0 HZ2 LYS A 17 78.240 2.495 -1.869 1.00 2.91 H new ATOM 0 HZ3 LYS A 17 79.557 3.116 -0.996 1.00 2.91 H new ATOM 276 N ASN A 18 76.629 3.905 -8.917 1.00 1.19 N ATOM 277 CA ASN A 18 76.313 4.877 -10.003 1.00 1.13 C ATOM 278 C ASN A 18 74.913 4.617 -10.564 1.00 0.92 C ATOM 279 O ASN A 18 74.194 5.532 -10.913 1.00 0.77 O ATOM 280 CB ASN A 18 77.376 4.625 -11.073 1.00 1.38 C ATOM 281 CG ASN A 18 78.219 5.887 -11.267 1.00 1.81 C ATOM 282 OD1 ASN A 18 78.199 6.489 -12.322 1.00 1.98 O ATOM 283 ND2 ASN A 18 78.963 6.316 -10.285 1.00 2.51 N ATOM 0 H ASN A 18 77.199 3.108 -9.201 1.00 1.19 H new ATOM 0 HA ASN A 18 76.321 5.908 -9.650 1.00 1.13 H new ATOM 0 HB2 ASN A 18 78.013 3.792 -10.777 1.00 1.38 H new ATOM 0 HB3 ASN A 18 76.901 4.345 -12.013 1.00 1.38 H new ATOM 0 HD21 ASN A 18 79.528 7.157 -10.403 1.00 2.51 H new ATOM 0 HD22 ASN A 18 78.980 5.810 -9.399 1.00 2.51 H new ATOM 290 N GLU A 19 74.521 3.375 -10.660 1.00 1.02 N ATOM 291 CA GLU A 19 73.168 3.061 -11.205 1.00 0.98 C ATOM 292 C GLU A 19 72.098 3.257 -10.127 1.00 0.83 C ATOM 293 O GLU A 19 70.967 3.596 -10.418 1.00 0.82 O ATOM 294 CB GLU A 19 73.241 1.593 -11.624 1.00 1.25 C ATOM 295 CG GLU A 19 74.284 1.426 -12.729 1.00 1.54 C ATOM 296 CD GLU A 19 74.227 -0.003 -13.272 1.00 2.01 C ATOM 297 OE1 GLU A 19 73.177 -0.389 -13.761 1.00 2.48 O ATOM 298 OE2 GLU A 19 75.233 -0.689 -13.188 1.00 2.60 O ATOM 0 H GLU A 19 75.078 2.566 -10.385 1.00 1.02 H new ATOM 0 HA GLU A 19 72.900 3.712 -12.037 1.00 0.98 H new ATOM 0 HB2 GLU A 19 73.502 0.972 -10.767 1.00 1.25 H new ATOM 0 HB3 GLU A 19 72.266 1.256 -11.976 1.00 1.25 H new ATOM 0 HG2 GLU A 19 74.096 2.139 -13.532 1.00 1.54 H new ATOM 0 HG3 GLU A 19 75.279 1.639 -12.339 1.00 1.54 H new ATOM 305 N PHE A 20 72.442 3.042 -8.888 1.00 0.83 N ATOM 306 CA PHE A 20 71.438 3.213 -7.799 1.00 0.78 C ATOM 307 C PHE A 20 71.098 4.696 -7.611 1.00 0.69 C ATOM 308 O PHE A 20 69.986 5.047 -7.273 1.00 0.74 O ATOM 309 CB PHE A 20 72.110 2.651 -6.546 1.00 0.94 C ATOM 310 CG PHE A 20 71.947 1.151 -6.523 1.00 1.20 C ATOM 311 CD1 PHE A 20 72.296 0.392 -7.645 1.00 1.96 C ATOM 312 CD2 PHE A 20 71.447 0.519 -5.378 1.00 2.07 C ATOM 313 CE1 PHE A 20 72.147 -1.000 -7.625 1.00 2.88 C ATOM 314 CE2 PHE A 20 71.297 -0.874 -5.357 1.00 2.93 C ATOM 315 CZ PHE A 20 71.647 -1.633 -6.480 1.00 3.19 C ATOM 0 H PHE A 20 73.372 2.756 -8.582 1.00 0.83 H new ATOM 0 HA PHE A 20 70.501 2.703 -8.022 1.00 0.78 H new ATOM 0 HB2 PHE A 20 73.168 2.914 -6.538 1.00 0.94 H new ATOM 0 HB3 PHE A 20 71.666 3.090 -5.653 1.00 0.94 H new ATOM 0 HD1 PHE A 20 72.681 0.880 -8.528 1.00 1.96 H new ATOM 0 HD2 PHE A 20 71.177 1.105 -4.512 1.00 2.07 H new ATOM 0 HE1 PHE A 20 72.417 -1.585 -8.492 1.00 2.88 H new ATOM 0 HE2 PHE A 20 70.911 -1.362 -4.474 1.00 2.93 H new ATOM 0 HZ PHE A 20 71.531 -2.707 -6.463 1.00 3.19 H new ATOM 325 N LYS A 21 72.043 5.569 -7.831 1.00 0.73 N ATOM 326 CA LYS A 21 71.761 7.025 -7.666 1.00 0.83 C ATOM 327 C LYS A 21 70.615 7.438 -8.588 1.00 0.81 C ATOM 328 O LYS A 21 69.711 8.148 -8.192 1.00 0.97 O ATOM 329 CB LYS A 21 73.057 7.730 -8.064 1.00 1.00 C ATOM 330 CG LYS A 21 72.858 9.245 -7.986 1.00 1.37 C ATOM 331 CD LYS A 21 73.681 9.809 -6.826 1.00 1.81 C ATOM 332 CE LYS A 21 73.937 11.300 -7.056 1.00 2.52 C ATOM 333 NZ LYS A 21 72.840 11.997 -6.329 1.00 3.32 N ATOM 0 H LYS A 21 72.995 5.339 -8.117 1.00 0.73 H new ATOM 0 HA LYS A 21 71.462 7.280 -6.649 1.00 0.83 H new ATOM 0 HB2 LYS A 21 73.868 7.424 -7.403 1.00 1.00 H new ATOM 0 HB3 LYS A 21 73.345 7.442 -9.075 1.00 1.00 H new ATOM 0 HG2 LYS A 21 73.163 9.711 -8.923 1.00 1.37 H new ATOM 0 HG3 LYS A 21 71.803 9.477 -7.844 1.00 1.37 H new ATOM 0 HD2 LYS A 21 73.151 9.662 -5.885 1.00 1.81 H new ATOM 0 HD3 LYS A 21 74.628 9.275 -6.745 1.00 1.81 H new ATOM 0 HE2 LYS A 21 74.914 11.596 -6.674 1.00 2.52 H new ATOM 0 HE3 LYS A 21 73.923 11.543 -8.118 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 72.948 13.025 -6.441 1.00 3.32 H new ATOM 0 HZ2 LYS A 21 71.922 11.701 -6.719 1.00 3.32 H new ATOM 0 HZ3 LYS A 21 72.882 11.752 -5.319 1.00 3.32 H new ATOM 347 N ALA A 22 70.638 6.994 -9.815 1.00 0.78 N ATOM 348 CA ALA A 22 69.542 7.356 -10.756 1.00 0.87 C ATOM 349 C ALA A 22 68.222 6.766 -10.256 1.00 0.81 C ATOM 350 O ALA A 22 67.246 7.467 -10.071 1.00 0.83 O ATOM 351 CB ALA A 22 69.942 6.728 -12.091 1.00 0.97 C ATOM 0 H ALA A 22 71.367 6.397 -10.205 1.00 0.78 H new ATOM 0 HA ALA A 22 69.402 8.433 -10.844 1.00 0.87 H new ATOM 0 HB1 ALA A 22 69.182 6.950 -12.840 1.00 0.97 H new ATOM 0 HB2 ALA A 22 70.900 7.137 -12.413 1.00 0.97 H new ATOM 0 HB3 ALA A 22 70.030 5.648 -11.973 1.00 0.97 H new ATOM 357 N ALA A 23 68.188 5.482 -10.027 1.00 0.80 N ATOM 358 CA ALA A 23 66.936 4.846 -9.529 1.00 0.81 C ATOM 359 C ALA A 23 66.544 5.455 -8.182 1.00 0.74 C ATOM 360 O ALA A 23 65.379 5.578 -7.859 1.00 0.77 O ATOM 361 CB ALA A 23 67.278 3.364 -9.369 1.00 0.89 C ATOM 0 H ALA A 23 68.973 4.846 -10.163 1.00 0.80 H new ATOM 0 HA ALA A 23 66.096 4.996 -10.207 1.00 0.81 H new ATOM 0 HB1 ALA A 23 66.403 2.826 -9.004 1.00 0.89 H new ATOM 0 HB2 ALA A 23 67.580 2.954 -10.333 1.00 0.89 H new ATOM 0 HB3 ALA A 23 68.095 3.254 -8.656 1.00 0.89 H new ATOM 367 N PHE A 24 67.511 5.841 -7.396 1.00 0.71 N ATOM 368 CA PHE A 24 67.200 6.446 -6.070 1.00 0.72 C ATOM 369 C PHE A 24 66.192 7.587 -6.236 1.00 0.71 C ATOM 370 O PHE A 24 65.223 7.683 -5.510 1.00 0.73 O ATOM 371 CB PHE A 24 68.538 6.982 -5.560 1.00 0.82 C ATOM 372 CG PHE A 24 68.373 7.497 -4.150 1.00 1.04 C ATOM 373 CD1 PHE A 24 68.463 6.613 -3.068 1.00 1.81 C ATOM 374 CD2 PHE A 24 68.131 8.858 -3.925 1.00 1.51 C ATOM 375 CE1 PHE A 24 68.313 7.090 -1.760 1.00 2.09 C ATOM 376 CE2 PHE A 24 67.980 9.335 -2.617 1.00 1.88 C ATOM 377 CZ PHE A 24 68.070 8.451 -1.534 1.00 1.85 C ATOM 0 H PHE A 24 68.504 5.764 -7.615 1.00 0.71 H new ATOM 0 HA PHE A 24 66.757 5.729 -5.379 1.00 0.72 H new ATOM 0 HB2 PHE A 24 69.290 6.193 -5.584 1.00 0.82 H new ATOM 0 HB3 PHE A 24 68.893 7.781 -6.211 1.00 0.82 H new ATOM 0 HD1 PHE A 24 68.648 5.563 -3.242 1.00 1.81 H new ATOM 0 HD2 PHE A 24 68.061 9.539 -4.760 1.00 1.51 H new ATOM 0 HE1 PHE A 24 68.385 6.408 -0.925 1.00 2.09 H new ATOM 0 HE2 PHE A 24 67.794 10.385 -2.443 1.00 1.88 H new ATOM 0 HZ PHE A 24 67.952 8.819 -0.525 1.00 1.85 H new ATOM 387 N ASP A 25 66.415 8.453 -7.186 1.00 0.81 N ATOM 388 CA ASP A 25 65.472 9.589 -7.400 1.00 0.97 C ATOM 389 C ASP A 25 64.150 9.089 -7.992 1.00 1.04 C ATOM 390 O ASP A 25 63.161 9.795 -8.007 1.00 1.23 O ATOM 391 CB ASP A 25 66.182 10.511 -8.393 1.00 1.18 C ATOM 392 CG ASP A 25 66.835 11.669 -7.639 1.00 1.57 C ATOM 393 OD1 ASP A 25 67.927 11.476 -7.128 1.00 1.98 O ATOM 394 OD2 ASP A 25 66.235 12.730 -7.586 1.00 2.18 O ATOM 0 H ASP A 25 67.210 8.424 -7.824 1.00 0.81 H new ATOM 0 HA ASP A 25 65.228 10.096 -6.467 1.00 0.97 H new ATOM 0 HB2 ASP A 25 66.937 9.953 -8.948 1.00 1.18 H new ATOM 0 HB3 ASP A 25 65.469 10.895 -9.123 1.00 1.18 H new ATOM 399 N ILE A 26 64.125 7.883 -8.486 1.00 0.99 N ATOM 400 CA ILE A 26 62.868 7.348 -9.082 1.00 1.18 C ATOM 401 C ILE A 26 61.927 6.825 -7.992 1.00 1.09 C ATOM 402 O ILE A 26 60.721 6.865 -8.131 1.00 1.23 O ATOM 403 CB ILE A 26 63.318 6.208 -9.990 1.00 1.38 C ATOM 404 CG1 ILE A 26 64.136 6.787 -11.151 1.00 1.55 C ATOM 405 CG2 ILE A 26 62.085 5.477 -10.529 1.00 1.60 C ATOM 406 CD1 ILE A 26 64.178 5.790 -12.310 1.00 1.61 C ATOM 0 H ILE A 26 64.920 7.244 -8.503 1.00 0.99 H new ATOM 0 HA ILE A 26 62.317 8.116 -9.625 1.00 1.18 H new ATOM 0 HB ILE A 26 63.934 5.504 -9.431 1.00 1.38 H new ATOM 0 HG12 ILE A 26 63.695 7.726 -11.484 1.00 1.55 H new ATOM 0 HG13 ILE A 26 65.149 7.011 -10.817 1.00 1.55 H new ATOM 0 HG21 ILE A 26 62.401 4.661 -11.179 1.00 1.60 H new ATOM 0 HG22 ILE A 26 61.507 5.075 -9.697 1.00 1.60 H new ATOM 0 HG23 ILE A 26 61.468 6.174 -11.096 1.00 1.60 H new ATOM 0 HD11 ILE A 26 64.761 6.210 -13.130 1.00 1.61 H new ATOM 0 HD12 ILE A 26 64.640 4.861 -11.975 1.00 1.61 H new ATOM 0 HD13 ILE A 26 63.163 5.588 -12.653 1.00 1.61 H new ATOM 418 N PHE A 27 62.466 6.330 -6.911 1.00 0.94 N ATOM 419 CA PHE A 27 61.593 5.801 -5.823 1.00 0.95 C ATOM 420 C PHE A 27 61.066 6.946 -4.954 1.00 0.79 C ATOM 421 O PHE A 27 60.093 6.798 -4.242 1.00 0.87 O ATOM 422 CB PHE A 27 62.497 4.876 -5.007 1.00 1.05 C ATOM 423 CG PHE A 27 63.245 3.952 -5.939 1.00 1.28 C ATOM 424 CD1 PHE A 27 62.539 3.120 -6.817 1.00 1.97 C ATOM 425 CD2 PHE A 27 64.645 3.926 -5.924 1.00 1.67 C ATOM 426 CE1 PHE A 27 63.233 2.262 -7.679 1.00 2.24 C ATOM 427 CE2 PHE A 27 65.338 3.068 -6.787 1.00 1.91 C ATOM 428 CZ PHE A 27 64.632 2.237 -7.665 1.00 1.91 C ATOM 0 H PHE A 27 63.469 6.269 -6.734 1.00 0.94 H new ATOM 0 HA PHE A 27 60.720 5.279 -6.213 1.00 0.95 H new ATOM 0 HB2 PHE A 27 63.201 5.464 -4.419 1.00 1.05 H new ATOM 0 HB3 PHE A 27 61.901 4.295 -4.303 1.00 1.05 H new ATOM 0 HD1 PHE A 27 61.459 3.140 -6.829 1.00 1.97 H new ATOM 0 HD2 PHE A 27 65.190 4.567 -5.247 1.00 1.67 H new ATOM 0 HE1 PHE A 27 62.688 1.619 -8.355 1.00 2.24 H new ATOM 0 HE2 PHE A 27 66.418 3.047 -6.775 1.00 1.91 H new ATOM 0 HZ PHE A 27 65.167 1.577 -8.331 1.00 1.91 H new ATOM 438 N VAL A 28 61.698 8.088 -5.003 1.00 0.76 N ATOM 439 CA VAL A 28 61.229 9.233 -4.177 1.00 0.78 C ATOM 440 C VAL A 28 60.144 10.016 -4.919 1.00 0.97 C ATOM 441 O VAL A 28 59.531 10.911 -4.373 1.00 1.39 O ATOM 442 CB VAL A 28 62.467 10.103 -3.977 1.00 0.77 C ATOM 443 CG1 VAL A 28 63.527 9.315 -3.210 1.00 1.33 C ATOM 444 CG2 VAL A 28 63.028 10.516 -5.339 1.00 1.34 C ATOM 0 H VAL A 28 62.518 8.275 -5.580 1.00 0.76 H new ATOM 0 HA VAL A 28 60.795 8.908 -3.231 1.00 0.78 H new ATOM 0 HB VAL A 28 62.195 10.993 -3.410 1.00 0.77 H new ATOM 0 HG11 VAL A 28 64.411 9.937 -3.068 1.00 1.33 H new ATOM 0 HG12 VAL A 28 63.130 9.021 -2.238 1.00 1.33 H new ATOM 0 HG13 VAL A 28 63.798 8.424 -3.776 1.00 1.33 H new ATOM 0 HG21 VAL A 28 63.912 11.137 -5.195 1.00 1.34 H new ATOM 0 HG22 VAL A 28 63.299 9.625 -5.906 1.00 1.34 H new ATOM 0 HG23 VAL A 28 62.274 11.080 -5.887 1.00 1.34 H new ATOM 454 N LEU A 29 59.903 9.692 -6.160 1.00 1.11 N ATOM 455 CA LEU A 29 58.857 10.429 -6.927 1.00 1.39 C ATOM 456 C LEU A 29 57.602 10.601 -6.069 1.00 1.56 C ATOM 457 O LEU A 29 56.753 9.734 -6.008 1.00 1.98 O ATOM 458 CB LEU A 29 58.560 9.559 -8.150 1.00 1.45 C ATOM 459 CG LEU A 29 58.603 10.427 -9.408 1.00 1.71 C ATOM 460 CD1 LEU A 29 60.036 10.485 -9.941 1.00 2.28 C ATOM 461 CD2 LEU A 29 57.687 9.827 -10.477 1.00 2.41 C ATOM 0 H LEU A 29 60.382 8.953 -6.674 1.00 1.11 H new ATOM 0 HA LEU A 29 59.186 11.427 -7.216 1.00 1.39 H new ATOM 0 HB2 LEU A 29 59.291 8.754 -8.224 1.00 1.45 H new ATOM 0 HB3 LEU A 29 57.580 9.092 -8.049 1.00 1.45 H new ATOM 0 HG LEU A 29 58.265 11.434 -9.163 1.00 1.71 H new ATOM 0 HD11 LEU A 29 60.066 11.104 -10.838 1.00 2.28 H new ATOM 0 HD12 LEU A 29 60.690 10.915 -9.182 1.00 2.28 H new ATOM 0 HD13 LEU A 29 60.375 9.478 -10.184 1.00 2.28 H new ATOM 0 HD21 LEU A 29 57.719 10.447 -11.373 1.00 2.41 H new ATOM 0 HD22 LEU A 29 58.024 8.819 -10.721 1.00 2.41 H new ATOM 0 HD23 LEU A 29 56.665 9.787 -10.100 1.00 2.41 H new ATOM 473 N GLY A 30 57.483 11.715 -5.401 1.00 1.92 N ATOM 474 CA GLY A 30 56.290 11.948 -4.540 1.00 2.16 C ATOM 475 C GLY A 30 56.750 12.368 -3.144 1.00 1.95 C ATOM 476 O GLY A 30 55.990 12.912 -2.366 1.00 2.01 O ATOM 0 H GLY A 30 58.162 12.476 -5.414 1.00 1.92 H new ATOM 0 HA2 GLY A 30 55.658 12.722 -4.976 1.00 2.16 H new ATOM 0 HA3 GLY A 30 55.688 11.041 -4.480 1.00 2.16 H new ATOM 480 N ALA A 31 57.991 12.123 -2.818 1.00 1.94 N ATOM 481 CA ALA A 31 58.500 12.512 -1.472 1.00 1.87 C ATOM 482 C ALA A 31 58.459 14.034 -1.313 1.00 2.03 C ATOM 483 O ALA A 31 57.886 14.737 -2.120 1.00 2.28 O ATOM 484 CB ALA A 31 59.942 12.006 -1.435 1.00 1.50 C ATOM 0 H ALA A 31 58.674 11.670 -3.426 1.00 1.94 H new ATOM 0 HA ALA A 31 57.900 12.093 -0.664 1.00 1.87 H new ATOM 0 HB1 ALA A 31 60.390 12.254 -0.473 1.00 1.50 H new ATOM 0 HB2 ALA A 31 59.952 10.925 -1.572 1.00 1.50 H new ATOM 0 HB3 ALA A 31 60.514 12.478 -2.234 1.00 1.50 H new ATOM 490 N GLU A 32 59.064 14.548 -0.277 1.00 2.22 N ATOM 491 CA GLU A 32 59.060 16.025 -0.069 1.00 2.52 C ATOM 492 C GLU A 32 60.457 16.600 -0.321 1.00 2.19 C ATOM 493 O GLU A 32 60.616 17.590 -1.008 1.00 2.44 O ATOM 494 CB GLU A 32 58.658 16.219 1.394 1.00 3.02 C ATOM 495 CG GLU A 32 57.294 15.574 1.639 1.00 3.65 C ATOM 496 CD GLU A 32 56.582 16.304 2.779 1.00 4.03 C ATOM 497 OE1 GLU A 32 55.874 17.257 2.494 1.00 4.40 O ATOM 498 OE2 GLU A 32 56.755 15.898 3.915 1.00 4.34 O ATOM 0 H GLU A 32 59.560 14.010 0.434 1.00 2.22 H new ATOM 0 HA GLU A 32 58.379 16.535 -0.751 1.00 2.52 H new ATOM 0 HB2 GLU A 32 59.406 15.773 2.050 1.00 3.02 H new ATOM 0 HB3 GLU A 32 58.618 17.282 1.633 1.00 3.02 H new ATOM 0 HG2 GLU A 32 56.691 15.618 0.732 1.00 3.65 H new ATOM 0 HG3 GLU A 32 57.418 14.520 1.889 1.00 3.65 H new ATOM 505 N ASP A 33 61.469 15.991 0.231 1.00 1.88 N ATOM 506 CA ASP A 33 62.852 16.507 0.023 1.00 1.82 C ATOM 507 C ASP A 33 63.630 15.585 -0.919 1.00 1.49 C ATOM 508 O ASP A 33 64.657 15.954 -1.455 1.00 1.70 O ATOM 509 CB ASP A 33 63.486 16.508 1.416 1.00 2.02 C ATOM 510 CG ASP A 33 63.397 15.103 2.015 1.00 2.43 C ATOM 511 OD1 ASP A 33 62.988 14.201 1.303 1.00 2.98 O ATOM 512 OD2 ASP A 33 63.738 14.954 3.176 1.00 2.79 O ATOM 0 H ASP A 33 61.399 15.159 0.817 1.00 1.88 H new ATOM 0 HA ASP A 33 62.857 17.498 -0.431 1.00 1.82 H new ATOM 0 HB2 ASP A 33 64.527 16.823 1.354 1.00 2.02 H new ATOM 0 HB3 ASP A 33 62.974 17.223 2.060 1.00 2.02 H new ATOM 517 N GLY A 34 63.152 14.389 -1.127 1.00 1.25 N ATOM 518 CA GLY A 34 63.867 13.448 -2.034 1.00 1.06 C ATOM 519 C GLY A 34 64.297 12.209 -1.248 1.00 0.97 C ATOM 520 O GLY A 34 65.440 11.799 -1.292 1.00 1.19 O ATOM 0 H GLY A 34 62.297 14.023 -0.708 1.00 1.25 H new ATOM 0 HA2 GLY A 34 63.218 13.160 -2.861 1.00 1.06 H new ATOM 0 HA3 GLY A 34 64.739 13.937 -2.468 1.00 1.06 H new ATOM 524 N CYS A 35 63.390 11.608 -0.527 1.00 0.83 N ATOM 525 CA CYS A 35 63.747 10.393 0.263 1.00 0.79 C ATOM 526 C CYS A 35 62.824 9.232 -0.116 1.00 0.72 C ATOM 527 O CYS A 35 61.669 9.427 -0.437 1.00 0.75 O ATOM 528 CB CYS A 35 63.538 10.794 1.722 1.00 0.83 C ATOM 529 SG CYS A 35 65.137 10.866 2.564 1.00 1.87 S ATOM 0 H CYS A 35 62.417 11.905 -0.450 1.00 0.83 H new ATOM 0 HA CYS A 35 64.768 10.061 0.077 1.00 0.79 H new ATOM 0 HB2 CYS A 35 63.043 11.763 1.776 1.00 0.83 H new ATOM 0 HB3 CYS A 35 62.886 10.075 2.218 1.00 0.83 H new ATOM 0 HG CYS A 35 66.084 10.575 1.722 1.00 1.87 H new ATOM 535 N ILE A 36 63.323 8.026 -0.088 1.00 0.68 N ATOM 536 CA ILE A 36 62.463 6.861 -0.454 1.00 0.69 C ATOM 537 C ILE A 36 61.784 6.305 0.799 1.00 0.78 C ATOM 538 O ILE A 36 62.231 5.337 1.383 1.00 0.91 O ATOM 539 CB ILE A 36 63.393 5.803 -1.074 1.00 0.66 C ATOM 540 CG1 ILE A 36 64.628 6.470 -1.701 1.00 0.65 C ATOM 541 CG2 ILE A 36 62.626 5.044 -2.160 1.00 0.65 C ATOM 542 CD1 ILE A 36 65.355 5.470 -2.604 1.00 0.76 C ATOM 0 H ILE A 36 64.283 7.796 0.171 1.00 0.68 H new ATOM 0 HA ILE A 36 61.681 7.149 -1.157 1.00 0.69 H new ATOM 0 HB ILE A 36 63.723 5.119 -0.293 1.00 0.66 H new ATOM 0 HG12 ILE A 36 64.327 7.344 -2.279 1.00 0.65 H new ATOM 0 HG13 ILE A 36 65.300 6.822 -0.918 1.00 0.65 H new ATOM 0 HG21 ILE A 36 63.276 4.291 -2.606 1.00 0.65 H new ATOM 0 HG22 ILE A 36 61.757 4.557 -1.718 1.00 0.65 H new ATOM 0 HG23 ILE A 36 62.298 5.743 -2.930 1.00 0.65 H new ATOM 0 HD11 ILE A 36 66.229 5.948 -3.046 1.00 0.76 H new ATOM 0 HD12 ILE A 36 65.671 4.610 -2.014 1.00 0.76 H new ATOM 0 HD13 ILE A 36 64.683 5.140 -3.396 1.00 0.76 H new ATOM 554 N SER A 37 60.708 6.912 1.218 1.00 0.79 N ATOM 555 CA SER A 37 59.999 6.423 2.434 1.00 0.91 C ATOM 556 C SER A 37 59.681 4.931 2.295 1.00 0.85 C ATOM 557 O SER A 37 59.921 4.329 1.268 1.00 0.92 O ATOM 558 CB SER A 37 58.712 7.243 2.494 1.00 1.09 C ATOM 559 OG SER A 37 58.393 7.517 3.853 1.00 1.94 O ATOM 0 H SER A 37 60.289 7.727 0.770 1.00 0.79 H new ATOM 0 HA SER A 37 60.598 6.536 3.338 1.00 0.91 H new ATOM 0 HB2 SER A 37 58.835 8.175 1.942 1.00 1.09 H new ATOM 0 HB3 SER A 37 57.897 6.697 2.020 1.00 1.09 H new ATOM 0 HG SER A 37 57.568 8.045 3.895 1.00 1.94 H new ATOM 565 N THR A 38 59.141 4.330 3.320 1.00 0.88 N ATOM 566 CA THR A 38 58.810 2.879 3.239 1.00 1.02 C ATOM 567 C THR A 38 57.537 2.676 2.414 1.00 1.13 C ATOM 568 O THR A 38 57.314 1.624 1.847 1.00 1.48 O ATOM 569 CB THR A 38 58.591 2.437 4.685 1.00 1.12 C ATOM 570 OG1 THR A 38 58.261 1.056 4.711 1.00 1.47 O ATOM 571 CG2 THR A 38 57.452 3.249 5.298 1.00 1.25 C ATOM 0 H THR A 38 58.915 4.779 4.207 1.00 0.88 H new ATOM 0 HA THR A 38 59.598 2.302 2.756 1.00 1.02 H new ATOM 0 HB THR A 38 59.502 2.602 5.260 1.00 1.12 H new ATOM 0 HG1 THR A 38 57.682 0.872 5.480 1.00 1.47 H new ATOM 0 HG21 THR A 38 57.295 2.934 6.330 1.00 1.25 H new ATOM 0 HG22 THR A 38 57.708 4.308 5.277 1.00 1.25 H new ATOM 0 HG23 THR A 38 56.539 3.085 4.726 1.00 1.25 H new ATOM 579 N LYS A 39 56.701 3.676 2.339 1.00 1.09 N ATOM 580 CA LYS A 39 55.445 3.539 1.547 1.00 1.33 C ATOM 581 C LYS A 39 55.780 3.324 0.068 1.00 1.20 C ATOM 582 O LYS A 39 55.072 2.644 -0.648 1.00 1.45 O ATOM 583 CB LYS A 39 54.707 4.862 1.743 1.00 1.57 C ATOM 584 CG LYS A 39 53.258 4.584 2.147 1.00 2.27 C ATOM 585 CD LYS A 39 52.909 5.407 3.388 1.00 2.86 C ATOM 586 CE LYS A 39 53.905 5.092 4.507 1.00 3.52 C ATOM 587 NZ LYS A 39 54.609 6.378 4.768 1.00 4.37 N ATOM 0 H LYS A 39 56.833 4.581 2.791 1.00 1.09 H new ATOM 0 HA LYS A 39 54.843 2.688 1.866 1.00 1.33 H new ATOM 0 HB2 LYS A 39 55.202 5.456 2.511 1.00 1.57 H new ATOM 0 HB3 LYS A 39 54.733 5.445 0.822 1.00 1.57 H new ATOM 0 HG2 LYS A 39 52.585 4.838 1.328 1.00 2.27 H new ATOM 0 HG3 LYS A 39 53.124 3.522 2.352 1.00 2.27 H new ATOM 0 HD2 LYS A 39 52.936 6.471 3.151 1.00 2.86 H new ATOM 0 HD3 LYS A 39 51.894 5.179 3.715 1.00 2.86 H new ATOM 0 HE2 LYS A 39 53.394 4.733 5.401 1.00 3.52 H new ATOM 0 HE3 LYS A 39 54.605 4.313 4.205 1.00 3.52 H new ATOM 0 HZ1 LYS A 39 55.559 6.184 5.145 1.00 4.37 H new ATOM 0 HZ2 LYS A 39 54.692 6.915 3.881 1.00 4.37 H new ATOM 0 HZ3 LYS A 39 54.069 6.935 5.460 1.00 4.37 H new ATOM 601 N GLU A 40 56.858 3.898 -0.391 1.00 0.96 N ATOM 602 CA GLU A 40 57.244 3.728 -1.821 1.00 0.95 C ATOM 603 C GLU A 40 58.466 2.813 -1.930 1.00 0.84 C ATOM 604 O GLU A 40 59.412 3.105 -2.635 1.00 0.95 O ATOM 605 CB GLU A 40 57.581 5.138 -2.309 1.00 1.08 C ATOM 606 CG GLU A 40 56.337 6.024 -2.209 1.00 1.33 C ATOM 607 CD GLU A 40 56.595 7.170 -1.226 1.00 1.85 C ATOM 608 OE1 GLU A 40 57.636 7.158 -0.591 1.00 1.99 O ATOM 609 OE2 GLU A 40 55.746 8.039 -1.125 1.00 2.70 O ATOM 0 H GLU A 40 57.489 4.478 0.162 1.00 0.96 H new ATOM 0 HA GLU A 40 56.452 3.271 -2.414 1.00 0.95 H new ATOM 0 HB2 GLU A 40 58.389 5.558 -1.710 1.00 1.08 H new ATOM 0 HB3 GLU A 40 57.934 5.103 -3.340 1.00 1.08 H new ATOM 0 HG2 GLU A 40 56.084 6.425 -3.191 1.00 1.33 H new ATOM 0 HG3 GLU A 40 55.484 5.433 -1.877 1.00 1.33 H new ATOM 616 N LEU A 41 58.456 1.709 -1.234 1.00 0.81 N ATOM 617 CA LEU A 41 59.619 0.779 -1.297 1.00 0.75 C ATOM 618 C LEU A 41 59.178 -0.590 -1.827 1.00 0.77 C ATOM 619 O LEU A 41 59.979 -1.362 -2.318 1.00 0.77 O ATOM 620 CB LEU A 41 60.111 0.665 0.145 1.00 0.82 C ATOM 621 CG LEU A 41 61.638 0.723 0.168 1.00 0.89 C ATOM 622 CD1 LEU A 41 62.145 0.346 1.562 1.00 1.10 C ATOM 623 CD2 LEU A 41 62.200 -0.262 -0.860 1.00 1.20 C ATOM 0 H LEU A 41 57.694 1.411 -0.625 1.00 0.81 H new ATOM 0 HA LEU A 41 60.400 1.139 -1.967 1.00 0.75 H new ATOM 0 HB2 LEU A 41 59.697 1.474 0.747 1.00 0.82 H new ATOM 0 HB3 LEU A 41 59.765 -0.270 0.586 1.00 0.82 H new ATOM 0 HG LEU A 41 61.966 1.734 -0.076 1.00 0.89 H new ATOM 0 HD11 LEU A 41 63.234 0.388 1.577 1.00 1.10 H new ATOM 0 HD12 LEU A 41 61.745 1.045 2.296 1.00 1.10 H new ATOM 0 HD13 LEU A 41 61.817 -0.664 1.807 1.00 1.10 H new ATOM 0 HD21 LEU A 41 63.289 -0.222 -0.845 1.00 1.20 H new ATOM 0 HD22 LEU A 41 61.871 -1.272 -0.614 1.00 1.20 H new ATOM 0 HD23 LEU A 41 61.841 0.005 -1.854 1.00 1.20 H new ATOM 635 N GLY A 42 57.914 -0.897 -1.734 1.00 0.88 N ATOM 636 CA GLY A 42 57.431 -2.215 -2.237 1.00 1.02 C ATOM 637 C GLY A 42 57.600 -2.270 -3.754 1.00 0.99 C ATOM 638 O GLY A 42 58.337 -3.081 -4.277 1.00 1.11 O ATOM 0 H GLY A 42 57.196 -0.294 -1.333 1.00 0.88 H new ATOM 0 HA2 GLY A 42 57.991 -3.024 -1.768 1.00 1.02 H new ATOM 0 HA3 GLY A 42 56.384 -2.357 -1.971 1.00 1.02 H new ATOM 642 N LYS A 43 56.927 -1.409 -4.470 1.00 0.91 N ATOM 643 CA LYS A 43 57.062 -1.415 -5.954 1.00 1.00 C ATOM 644 C LYS A 43 58.527 -1.199 -6.340 1.00 0.84 C ATOM 645 O LYS A 43 58.972 -1.615 -7.391 1.00 0.89 O ATOM 646 CB LYS A 43 56.198 -0.249 -6.439 1.00 1.12 C ATOM 647 CG LYS A 43 56.712 1.058 -5.833 1.00 1.32 C ATOM 648 CD LYS A 43 57.531 1.819 -6.878 1.00 1.85 C ATOM 649 CE LYS A 43 56.593 2.396 -7.940 1.00 2.24 C ATOM 650 NZ LYS A 43 57.472 2.702 -9.103 1.00 2.80 N ATOM 0 H LYS A 43 56.293 -0.705 -4.093 1.00 0.91 H new ATOM 0 HA LYS A 43 56.748 -2.359 -6.398 1.00 1.00 H new ATOM 0 HB2 LYS A 43 56.224 -0.192 -7.527 1.00 1.12 H new ATOM 0 HB3 LYS A 43 55.159 -0.410 -6.153 1.00 1.12 H new ATOM 0 HG2 LYS A 43 55.874 1.669 -5.497 1.00 1.32 H new ATOM 0 HG3 LYS A 43 57.326 0.848 -4.957 1.00 1.32 H new ATOM 0 HD2 LYS A 43 58.094 2.621 -6.401 1.00 1.85 H new ATOM 0 HD3 LYS A 43 58.257 1.152 -7.343 1.00 1.85 H new ATOM 0 HE2 LYS A 43 55.815 1.682 -8.210 1.00 2.24 H new ATOM 0 HE3 LYS A 43 56.090 3.293 -7.578 1.00 2.24 H new ATOM 0 HZ1 LYS A 43 56.901 3.102 -9.874 1.00 2.80 H new ATOM 0 HZ2 LYS A 43 58.198 3.389 -8.818 1.00 2.80 H new ATOM 0 HZ3 LYS A 43 57.932 1.828 -9.430 1.00 2.80 H new ATOM 664 N VAL A 44 59.280 -0.555 -5.490 1.00 0.75 N ATOM 665 CA VAL A 44 60.717 -0.316 -5.798 1.00 0.68 C ATOM 666 C VAL A 44 61.483 -1.642 -5.771 1.00 0.68 C ATOM 667 O VAL A 44 62.386 -1.866 -6.553 1.00 0.76 O ATOM 668 CB VAL A 44 61.208 0.614 -4.688 1.00 0.72 C ATOM 669 CG1 VAL A 44 62.684 0.948 -4.912 1.00 1.10 C ATOM 670 CG2 VAL A 44 60.388 1.907 -4.709 1.00 1.70 C ATOM 0 H VAL A 44 58.961 -0.184 -4.595 1.00 0.75 H new ATOM 0 HA VAL A 44 60.867 0.119 -6.786 1.00 0.68 H new ATOM 0 HB VAL A 44 61.090 0.119 -3.724 1.00 0.72 H new ATOM 0 HG11 VAL A 44 63.031 1.611 -4.120 1.00 1.10 H new ATOM 0 HG12 VAL A 44 63.271 0.029 -4.900 1.00 1.10 H new ATOM 0 HG13 VAL A 44 62.803 1.442 -5.876 1.00 1.10 H new ATOM 0 HG21 VAL A 44 60.736 2.572 -3.918 1.00 1.70 H new ATOM 0 HG22 VAL A 44 60.508 2.398 -5.675 1.00 1.70 H new ATOM 0 HG23 VAL A 44 59.336 1.673 -4.549 1.00 1.70 H new ATOM 680 N MET A 45 61.123 -2.523 -4.878 1.00 0.79 N ATOM 681 CA MET A 45 61.822 -3.837 -4.799 1.00 0.99 C ATOM 682 C MET A 45 61.337 -4.761 -5.920 1.00 1.03 C ATOM 683 O MET A 45 62.066 -5.605 -6.401 1.00 1.16 O ATOM 684 CB MET A 45 61.440 -4.403 -3.430 1.00 1.26 C ATOM 685 CG MET A 45 62.327 -3.771 -2.354 1.00 1.54 C ATOM 686 SD MET A 45 63.727 -4.865 -2.006 1.00 2.11 S ATOM 687 CE MET A 45 64.696 -3.687 -1.033 1.00 1.74 C ATOM 0 H MET A 45 60.374 -2.389 -4.199 1.00 0.79 H new ATOM 0 HA MET A 45 62.902 -3.741 -4.914 1.00 0.99 H new ATOM 0 HB2 MET A 45 60.391 -4.197 -3.219 1.00 1.26 H new ATOM 0 HB3 MET A 45 61.560 -5.486 -3.426 1.00 1.26 H new ATOM 0 HG2 MET A 45 62.687 -2.798 -2.689 1.00 1.54 H new ATOM 0 HG3 MET A 45 61.750 -3.601 -1.445 1.00 1.54 H new ATOM 0 HE1 MET A 45 65.623 -4.159 -0.707 1.00 1.74 H new ATOM 0 HE2 MET A 45 64.929 -2.815 -1.644 1.00 1.74 H new ATOM 0 HE3 MET A 45 64.121 -3.376 -0.161 1.00 1.74 H new ATOM 697 N ARG A 46 60.110 -4.608 -6.339 1.00 1.05 N ATOM 698 CA ARG A 46 59.578 -5.477 -7.428 1.00 1.22 C ATOM 699 C ARG A 46 60.395 -5.282 -8.709 1.00 1.26 C ATOM 700 O ARG A 46 60.920 -6.223 -9.270 1.00 1.51 O ATOM 701 CB ARG A 46 58.136 -5.014 -7.640 1.00 1.28 C ATOM 702 CG ARG A 46 57.208 -5.769 -6.685 1.00 1.46 C ATOM 703 CD ARG A 46 55.930 -6.168 -7.424 1.00 1.98 C ATOM 704 NE ARG A 46 56.382 -7.089 -8.503 1.00 2.34 N ATOM 705 CZ ARG A 46 56.125 -8.367 -8.421 1.00 2.82 C ATOM 706 NH1 ARG A 46 54.990 -8.773 -7.923 1.00 3.34 N ATOM 707 NH2 ARG A 46 57.004 -9.236 -8.838 1.00 3.26 N ATOM 0 H ARG A 46 59.453 -3.919 -5.974 1.00 1.05 H new ATOM 0 HA ARG A 46 59.633 -6.535 -7.172 1.00 1.22 H new ATOM 0 HB2 ARG A 46 58.059 -3.941 -7.466 1.00 1.28 H new ATOM 0 HB3 ARG A 46 57.834 -5.192 -8.672 1.00 1.28 H new ATOM 0 HG2 ARG A 46 57.710 -6.656 -6.299 1.00 1.46 H new ATOM 0 HG3 ARG A 46 56.964 -5.143 -5.827 1.00 1.46 H new ATOM 0 HD2 ARG A 46 55.224 -6.660 -6.755 1.00 1.98 H new ATOM 0 HD3 ARG A 46 55.423 -5.295 -7.836 1.00 1.98 H new ATOM 0 HE ARG A 46 56.892 -6.722 -9.306 1.00 2.34 H new ATOM 0 HH11 ARG A 46 54.303 -8.093 -7.598 1.00 3.34 H new ATOM 0 HH12 ARG A 46 54.789 -9.771 -7.859 1.00 3.34 H new ATOM 0 HH21 ARG A 46 57.891 -8.917 -9.228 1.00 3.26 H new ATOM 0 HH22 ARG A 46 56.804 -10.234 -8.774 1.00 3.26 H new ATOM 721 N MET A 47 60.504 -4.068 -9.177 1.00 1.11 N ATOM 722 CA MET A 47 61.286 -3.817 -10.422 1.00 1.26 C ATOM 723 C MET A 47 62.783 -3.995 -10.152 1.00 1.19 C ATOM 724 O MET A 47 63.538 -4.375 -11.025 1.00 1.31 O ATOM 725 CB MET A 47 60.974 -2.369 -10.804 1.00 1.28 C ATOM 726 CG MET A 47 61.654 -1.416 -9.818 1.00 1.46 C ATOM 727 SD MET A 47 61.594 0.269 -10.473 1.00 1.99 S ATOM 728 CE MET A 47 63.283 0.321 -11.121 1.00 2.19 C ATOM 0 H MET A 47 60.086 -3.240 -8.752 1.00 1.11 H new ATOM 0 HA MET A 47 61.025 -4.511 -11.220 1.00 1.26 H new ATOM 0 HB2 MET A 47 61.321 -2.167 -11.817 1.00 1.28 H new ATOM 0 HB3 MET A 47 59.896 -2.206 -10.798 1.00 1.28 H new ATOM 0 HG2 MET A 47 61.155 -1.460 -8.850 1.00 1.46 H new ATOM 0 HG3 MET A 47 62.689 -1.719 -9.657 1.00 1.46 H new ATOM 0 HE1 MET A 47 63.467 1.292 -11.580 1.00 2.19 H new ATOM 0 HE2 MET A 47 63.990 0.165 -10.306 1.00 2.19 H new ATOM 0 HE3 MET A 47 63.411 -0.463 -11.868 1.00 2.19 H new ATOM 738 N LEU A 48 63.219 -3.724 -8.952 1.00 1.09 N ATOM 739 CA LEU A 48 64.666 -3.882 -8.632 1.00 1.18 C ATOM 740 C LEU A 48 65.069 -5.357 -8.726 1.00 1.51 C ATOM 741 O LEU A 48 66.235 -5.688 -8.802 1.00 1.89 O ATOM 742 CB LEU A 48 64.812 -3.377 -7.196 1.00 1.18 C ATOM 743 CG LEU A 48 65.139 -1.883 -7.209 1.00 1.35 C ATOM 744 CD1 LEU A 48 65.095 -1.339 -5.780 1.00 2.05 C ATOM 745 CD2 LEU A 48 66.539 -1.673 -7.789 1.00 1.70 C ATOM 0 H LEU A 48 62.636 -3.400 -8.180 1.00 1.09 H new ATOM 0 HA LEU A 48 65.305 -3.333 -9.324 1.00 1.18 H new ATOM 0 HB2 LEU A 48 63.890 -3.553 -6.642 1.00 1.18 H new ATOM 0 HB3 LEU A 48 65.601 -3.928 -6.684 1.00 1.18 H new ATOM 0 HG LEU A 48 64.407 -1.357 -7.822 1.00 1.35 H new ATOM 0 HD11 LEU A 48 65.328 -0.274 -5.789 1.00 2.05 H new ATOM 0 HD12 LEU A 48 64.099 -1.489 -5.364 1.00 2.05 H new ATOM 0 HD13 LEU A 48 65.827 -1.866 -5.168 1.00 2.05 H new ATOM 0 HD21 LEU A 48 66.773 -0.608 -7.799 1.00 1.70 H new ATOM 0 HD22 LEU A 48 67.270 -2.200 -7.175 1.00 1.70 H new ATOM 0 HD23 LEU A 48 66.573 -2.061 -8.807 1.00 1.70 H new ATOM 757 N GLY A 49 64.112 -6.244 -8.722 1.00 1.56 N ATOM 758 CA GLY A 49 64.441 -7.695 -8.811 1.00 1.97 C ATOM 759 C GLY A 49 64.232 -8.349 -7.444 1.00 1.69 C ATOM 760 O GLY A 49 64.775 -9.397 -7.158 1.00 1.87 O ATOM 0 H GLY A 49 63.117 -6.027 -8.661 1.00 1.56 H new ATOM 0 HA2 GLY A 49 63.809 -8.177 -9.557 1.00 1.97 H new ATOM 0 HA3 GLY A 49 65.474 -7.826 -9.135 1.00 1.97 H new ATOM 764 N GLN A 50 63.450 -7.738 -6.597 1.00 1.38 N ATOM 765 CA GLN A 50 63.207 -8.325 -5.248 1.00 1.26 C ATOM 766 C GLN A 50 61.705 -8.486 -4.999 1.00 1.19 C ATOM 767 O GLN A 50 60.886 -7.944 -5.714 1.00 1.25 O ATOM 768 CB GLN A 50 63.808 -7.318 -4.265 1.00 1.39 C ATOM 769 CG GLN A 50 65.275 -7.073 -4.619 1.00 1.69 C ATOM 770 CD GLN A 50 66.154 -7.401 -3.411 1.00 2.12 C ATOM 771 OE1 GLN A 50 65.863 -8.314 -2.663 1.00 2.58 O ATOM 772 NE2 GLN A 50 67.225 -6.690 -3.186 1.00 2.76 N ATOM 0 H GLN A 50 62.969 -6.858 -6.780 1.00 1.38 H new ATOM 0 HA GLN A 50 63.652 -9.315 -5.144 1.00 1.26 H new ATOM 0 HB2 GLN A 50 63.252 -6.381 -4.303 1.00 1.39 H new ATOM 0 HB3 GLN A 50 63.727 -7.696 -3.246 1.00 1.39 H new ATOM 0 HG2 GLN A 50 65.563 -7.691 -5.470 1.00 1.69 H new ATOM 0 HG3 GLN A 50 65.420 -6.034 -4.916 1.00 1.69 H new ATOM 0 HE21 GLN A 50 67.470 -5.924 -3.813 1.00 2.76 H new ATOM 0 HE22 GLN A 50 67.817 -6.901 -2.383 1.00 2.76 H new ATOM 781 N ASN A 51 61.340 -9.227 -3.989 1.00 1.22 N ATOM 782 CA ASN A 51 59.893 -9.424 -3.691 1.00 1.29 C ATOM 783 C ASN A 51 59.671 -9.457 -2.176 1.00 1.25 C ATOM 784 O ASN A 51 59.245 -10.455 -1.631 1.00 1.41 O ATOM 785 CB ASN A 51 59.539 -10.774 -4.318 1.00 1.54 C ATOM 786 CG ASN A 51 58.077 -11.109 -4.022 1.00 1.88 C ATOM 787 OD1 ASN A 51 57.384 -10.346 -3.379 1.00 2.25 O ATOM 788 ND2 ASN A 51 57.574 -12.228 -4.465 1.00 2.57 N ATOM 0 H ASN A 51 61.982 -9.705 -3.357 1.00 1.22 H new ATOM 0 HA ASN A 51 59.273 -8.619 -4.087 1.00 1.29 H new ATOM 0 HB2 ASN A 51 59.704 -10.741 -5.395 1.00 1.54 H new ATOM 0 HB3 ASN A 51 60.189 -11.553 -3.920 1.00 1.54 H new ATOM 0 HD21 ASN A 51 56.600 -12.461 -4.271 1.00 2.57 H new ATOM 0 HD22 ASN A 51 58.155 -12.870 -5.005 1.00 2.57 H new ATOM 795 N PRO A 52 59.975 -8.353 -1.547 1.00 1.15 N ATOM 796 CA PRO A 52 59.816 -8.244 -0.077 1.00 1.20 C ATOM 797 C PRO A 52 58.336 -8.137 0.300 1.00 1.33 C ATOM 798 O PRO A 52 57.520 -7.659 -0.465 1.00 1.45 O ATOM 799 CB PRO A 52 60.559 -6.955 0.267 1.00 1.19 C ATOM 800 CG PRO A 52 60.538 -6.145 -0.990 1.00 1.20 C ATOM 801 CD PRO A 52 60.492 -7.116 -2.142 1.00 1.14 C ATOM 0 HA PRO A 52 60.201 -9.111 0.460 1.00 1.20 H new ATOM 0 HB2 PRO A 52 60.071 -6.425 1.085 1.00 1.19 H new ATOM 0 HB3 PRO A 52 61.581 -7.162 0.585 1.00 1.19 H new ATOM 0 HG2 PRO A 52 59.671 -5.484 -1.008 1.00 1.20 H new ATOM 0 HG3 PRO A 52 61.423 -5.512 -1.055 1.00 1.20 H new ATOM 0 HD2 PRO A 52 59.843 -6.756 -2.941 1.00 1.14 H new ATOM 0 HD3 PRO A 52 61.480 -7.266 -2.577 1.00 1.14 H new ATOM 809 N THR A 53 57.985 -8.576 1.478 1.00 1.39 N ATOM 810 CA THR A 53 56.561 -8.500 1.912 1.00 1.58 C ATOM 811 C THR A 53 56.272 -7.124 2.518 1.00 1.47 C ATOM 812 O THR A 53 57.174 -6.339 2.731 1.00 1.27 O ATOM 813 CB THR A 53 56.413 -9.594 2.970 1.00 1.77 C ATOM 814 OG1 THR A 53 57.665 -9.806 3.605 1.00 1.69 O ATOM 815 CG2 THR A 53 55.949 -10.891 2.305 1.00 1.97 C ATOM 0 H THR A 53 58.624 -8.985 2.160 1.00 1.39 H new ATOM 0 HA THR A 53 55.865 -8.637 1.084 1.00 1.58 H new ATOM 0 HB THR A 53 55.676 -9.286 3.712 1.00 1.77 H new ATOM 0 HG1 THR A 53 57.573 -10.506 4.285 1.00 1.69 H new ATOM 0 HG21 THR A 53 55.844 -11.670 3.060 1.00 1.97 H new ATOM 0 HG22 THR A 53 54.988 -10.726 1.817 1.00 1.97 H new ATOM 0 HG23 THR A 53 56.684 -11.202 1.563 1.00 1.97 H new ATOM 823 N PRO A 54 55.016 -6.877 2.773 1.00 1.64 N ATOM 824 CA PRO A 54 54.599 -5.579 3.361 1.00 1.63 C ATOM 825 C PRO A 54 55.026 -5.495 4.829 1.00 1.55 C ATOM 826 O PRO A 54 55.635 -4.533 5.253 1.00 1.47 O ATOM 827 CB PRO A 54 53.079 -5.600 3.234 1.00 1.92 C ATOM 828 CG PRO A 54 52.716 -7.051 3.181 1.00 2.08 C ATOM 829 CD PRO A 54 53.876 -7.773 2.546 1.00 1.93 C ATOM 0 HA PRO A 54 55.050 -4.719 2.866 1.00 1.63 H new ATOM 0 HB2 PRO A 54 52.605 -5.105 4.082 1.00 1.92 H new ATOM 0 HB3 PRO A 54 52.751 -5.078 2.335 1.00 1.92 H new ATOM 0 HG2 PRO A 54 52.523 -7.437 4.182 1.00 2.08 H new ATOM 0 HG3 PRO A 54 51.805 -7.200 2.601 1.00 2.08 H new ATOM 0 HD2 PRO A 54 54.038 -8.749 3.003 1.00 1.93 H new ATOM 0 HD3 PRO A 54 53.707 -7.943 1.483 1.00 1.93 H new ATOM 837 N GLU A 55 54.713 -6.494 5.606 1.00 1.61 N ATOM 838 CA GLU A 55 55.103 -6.470 7.046 1.00 1.58 C ATOM 839 C GLU A 55 56.627 -6.399 7.179 1.00 1.42 C ATOM 840 O GLU A 55 57.152 -5.943 8.177 1.00 1.36 O ATOM 841 CB GLU A 55 54.572 -7.782 7.625 1.00 1.74 C ATOM 842 CG GLU A 55 53.256 -7.522 8.360 1.00 2.16 C ATOM 843 CD GLU A 55 53.086 -8.548 9.481 1.00 2.56 C ATOM 844 OE1 GLU A 55 52.746 -9.680 9.175 1.00 3.10 O ATOM 845 OE2 GLU A 55 53.300 -8.186 10.626 1.00 2.83 O ATOM 0 H GLU A 55 54.204 -7.326 5.308 1.00 1.61 H new ATOM 0 HA GLU A 55 54.698 -5.604 7.569 1.00 1.58 H new ATOM 0 HB2 GLU A 55 54.417 -8.508 6.826 1.00 1.74 H new ATOM 0 HB3 GLU A 55 55.304 -8.212 8.309 1.00 1.74 H new ATOM 0 HG2 GLU A 55 53.251 -6.513 8.772 1.00 2.16 H new ATOM 0 HG3 GLU A 55 52.420 -7.586 7.664 1.00 2.16 H new ATOM 852 N GLU A 56 57.343 -6.847 6.184 1.00 1.38 N ATOM 853 CA GLU A 56 58.833 -6.804 6.257 1.00 1.26 C ATOM 854 C GLU A 56 59.348 -5.447 5.772 1.00 1.14 C ATOM 855 O GLU A 56 60.235 -4.862 6.361 1.00 1.07 O ATOM 856 CB GLU A 56 59.308 -7.918 5.323 1.00 1.32 C ATOM 857 CG GLU A 56 59.701 -9.147 6.146 1.00 2.10 C ATOM 858 CD GLU A 56 60.735 -9.968 5.372 1.00 2.79 C ATOM 859 OE1 GLU A 56 60.349 -10.616 4.412 1.00 3.18 O ATOM 860 OE2 GLU A 56 61.893 -9.935 5.751 1.00 3.40 O ATOM 0 H GLU A 56 56.962 -7.241 5.324 1.00 1.38 H new ATOM 0 HA GLU A 56 59.199 -6.939 7.275 1.00 1.26 H new ATOM 0 HB2 GLU A 56 58.518 -8.177 4.619 1.00 1.32 H new ATOM 0 HB3 GLU A 56 60.159 -7.575 4.735 1.00 1.32 H new ATOM 0 HG2 GLU A 56 60.111 -8.838 7.107 1.00 2.10 H new ATOM 0 HG3 GLU A 56 58.821 -9.755 6.355 1.00 2.10 H new ATOM 867 N LEU A 57 58.799 -4.945 4.699 1.00 1.17 N ATOM 868 CA LEU A 57 59.252 -3.628 4.165 1.00 1.13 C ATOM 869 C LEU A 57 59.506 -2.640 5.309 1.00 1.06 C ATOM 870 O LEU A 57 60.615 -2.191 5.521 1.00 1.02 O ATOM 871 CB LEU A 57 58.096 -3.146 3.290 1.00 1.24 C ATOM 872 CG LEU A 57 58.648 -2.422 2.062 1.00 1.41 C ATOM 873 CD1 LEU A 57 58.506 -3.321 0.833 1.00 1.93 C ATOM 874 CD2 LEU A 57 57.863 -1.127 1.838 1.00 1.87 C ATOM 0 H LEU A 57 58.053 -5.392 4.167 1.00 1.17 H new ATOM 0 HA LEU A 57 60.186 -3.709 3.610 1.00 1.13 H new ATOM 0 HB2 LEU A 57 57.484 -3.993 2.980 1.00 1.24 H new ATOM 0 HB3 LEU A 57 57.450 -2.477 3.859 1.00 1.24 H new ATOM 0 HG LEU A 57 59.700 -2.187 2.222 1.00 1.41 H new ATOM 0 HD11 LEU A 57 58.900 -2.805 -0.043 1.00 1.93 H new ATOM 0 HD12 LEU A 57 59.064 -4.244 0.991 1.00 1.93 H new ATOM 0 HD13 LEU A 57 57.454 -3.556 0.673 1.00 1.93 H new ATOM 0 HD21 LEU A 57 58.256 -0.610 0.963 1.00 1.87 H new ATOM 0 HD22 LEU A 57 56.811 -1.362 1.678 1.00 1.87 H new ATOM 0 HD23 LEU A 57 57.963 -0.485 2.713 1.00 1.87 H new ATOM 886 N GLN A 58 58.485 -2.294 6.043 1.00 1.09 N ATOM 887 CA GLN A 58 58.662 -1.330 7.168 1.00 1.08 C ATOM 888 C GLN A 58 59.686 -1.857 8.178 1.00 1.04 C ATOM 889 O GLN A 58 60.732 -1.271 8.380 1.00 1.05 O ATOM 890 CB GLN A 58 57.280 -1.226 7.816 1.00 1.15 C ATOM 891 CG GLN A 58 57.105 0.165 8.427 1.00 1.39 C ATOM 892 CD GLN A 58 58.254 0.446 9.397 1.00 1.62 C ATOM 893 OE1 GLN A 58 58.300 -0.104 10.479 1.00 2.20 O ATOM 894 NE2 GLN A 58 59.192 1.286 9.052 1.00 1.88 N ATOM 0 H GLN A 58 57.533 -2.637 5.913 1.00 1.09 H new ATOM 0 HA GLN A 58 59.032 -0.364 6.824 1.00 1.08 H new ATOM 0 HB2 GLN A 58 56.504 -1.408 7.073 1.00 1.15 H new ATOM 0 HB3 GLN A 58 57.170 -1.989 8.586 1.00 1.15 H new ATOM 0 HG2 GLN A 58 57.087 0.919 7.640 1.00 1.39 H new ATOM 0 HG3 GLN A 58 56.151 0.226 8.950 1.00 1.39 H new ATOM 0 HE21 GLN A 58 59.154 1.748 8.143 1.00 1.88 H new ATOM 0 HE22 GLN A 58 59.963 1.480 9.691 1.00 1.88 H new ATOM 903 N GLU A 59 59.388 -2.952 8.821 1.00 1.07 N ATOM 904 CA GLU A 59 60.336 -3.513 9.828 1.00 1.09 C ATOM 905 C GLU A 59 61.777 -3.450 9.312 1.00 1.07 C ATOM 906 O GLU A 59 62.695 -3.142 10.047 1.00 1.08 O ATOM 907 CB GLU A 59 59.900 -4.967 10.014 1.00 1.17 C ATOM 908 CG GLU A 59 60.513 -5.522 11.301 1.00 1.28 C ATOM 909 CD GLU A 59 61.269 -6.815 10.989 1.00 1.84 C ATOM 910 OE1 GLU A 59 60.937 -7.448 10.000 1.00 2.48 O ATOM 911 OE2 GLU A 59 62.167 -7.149 11.742 1.00 2.18 O ATOM 0 H GLU A 59 58.527 -3.484 8.693 1.00 1.07 H new ATOM 0 HA GLU A 59 60.315 -2.952 10.763 1.00 1.09 H new ATOM 0 HB2 GLU A 59 58.813 -5.029 10.060 1.00 1.17 H new ATOM 0 HB3 GLU A 59 60.217 -5.565 9.160 1.00 1.17 H new ATOM 0 HG2 GLU A 59 61.190 -4.789 11.740 1.00 1.28 H new ATOM 0 HG3 GLU A 59 59.731 -5.713 12.036 1.00 1.28 H new ATOM 918 N MET A 60 61.988 -3.748 8.060 1.00 1.08 N ATOM 919 CA MET A 60 63.375 -3.711 7.508 1.00 1.09 C ATOM 920 C MET A 60 63.917 -2.279 7.502 1.00 1.10 C ATOM 921 O MET A 60 65.107 -2.056 7.614 1.00 1.47 O ATOM 922 CB MET A 60 63.249 -4.241 6.080 1.00 1.09 C ATOM 923 CG MET A 60 64.376 -5.236 5.802 1.00 1.42 C ATOM 924 SD MET A 60 63.887 -6.880 6.378 1.00 1.89 S ATOM 925 CE MET A 60 65.550 -7.497 6.737 1.00 1.71 C ATOM 0 H MET A 60 61.263 -4.015 7.395 1.00 1.08 H new ATOM 0 HA MET A 60 64.067 -4.304 8.106 1.00 1.09 H new ATOM 0 HB2 MET A 60 62.282 -4.725 5.945 1.00 1.09 H new ATOM 0 HB3 MET A 60 63.295 -3.416 5.369 1.00 1.09 H new ATOM 0 HG2 MET A 60 64.596 -5.264 4.735 1.00 1.42 H new ATOM 0 HG3 MET A 60 65.288 -4.919 6.307 1.00 1.42 H new ATOM 0 HE1 MET A 60 65.494 -8.546 7.028 1.00 1.71 H new ATOM 0 HE2 MET A 60 66.174 -7.400 5.848 1.00 1.71 H new ATOM 0 HE3 MET A 60 65.985 -6.917 7.551 1.00 1.71 H new ATOM 935 N ILE A 61 63.057 -1.307 7.368 1.00 0.91 N ATOM 936 CA ILE A 61 63.531 0.107 7.350 1.00 0.95 C ATOM 937 C ILE A 61 63.495 0.699 8.761 1.00 0.94 C ATOM 938 O ILE A 61 63.891 1.827 8.981 1.00 1.06 O ATOM 939 CB ILE A 61 62.552 0.842 6.435 1.00 1.03 C ATOM 940 CG1 ILE A 61 62.499 0.139 5.076 1.00 1.35 C ATOM 941 CG2 ILE A 61 63.019 2.285 6.244 1.00 1.55 C ATOM 942 CD1 ILE A 61 61.105 0.305 4.470 1.00 1.56 C ATOM 0 H ILE A 61 62.049 -1.429 7.270 1.00 0.91 H new ATOM 0 HA ILE A 61 64.559 0.191 6.999 1.00 0.95 H new ATOM 0 HB ILE A 61 61.560 0.838 6.886 1.00 1.03 H new ATOM 0 HG12 ILE A 61 63.250 0.560 4.408 1.00 1.35 H new ATOM 0 HG13 ILE A 61 62.733 -0.919 5.193 1.00 1.35 H new ATOM 0 HG21 ILE A 61 62.321 2.810 5.591 1.00 1.55 H new ATOM 0 HG22 ILE A 61 63.058 2.786 7.211 1.00 1.55 H new ATOM 0 HG23 ILE A 61 64.011 2.290 5.793 1.00 1.55 H new ATOM 0 HD11 ILE A 61 61.067 -0.195 3.502 1.00 1.56 H new ATOM 0 HD12 ILE A 61 60.364 -0.136 5.136 1.00 1.56 H new ATOM 0 HD13 ILE A 61 60.889 1.365 4.339 1.00 1.56 H new ATOM 954 N ASP A 62 63.026 -0.051 9.718 1.00 1.09 N ATOM 955 CA ASP A 62 62.968 0.472 11.113 1.00 1.09 C ATOM 956 C ASP A 62 64.026 -0.217 11.978 1.00 1.11 C ATOM 957 O ASP A 62 64.162 0.067 13.152 1.00 1.24 O ATOM 958 CB ASP A 62 61.561 0.129 11.605 1.00 1.22 C ATOM 959 CG ASP A 62 60.984 1.320 12.375 1.00 1.40 C ATOM 960 OD1 ASP A 62 61.767 2.106 12.883 1.00 1.87 O ATOM 961 OD2 ASP A 62 59.771 1.424 12.445 1.00 1.91 O ATOM 0 H ASP A 62 62.680 -1.003 9.596 1.00 1.09 H new ATOM 0 HA ASP A 62 63.166 1.543 11.164 1.00 1.09 H new ATOM 0 HB2 ASP A 62 60.918 -0.117 10.759 1.00 1.22 H new ATOM 0 HB3 ASP A 62 61.593 -0.751 12.247 1.00 1.22 H new ATOM 966 N GLU A 63 64.779 -1.118 11.408 1.00 1.18 N ATOM 967 CA GLU A 63 65.828 -1.824 12.200 1.00 1.31 C ATOM 968 C GLU A 63 67.213 -1.262 11.866 1.00 1.18 C ATOM 969 O GLU A 63 68.105 -1.256 12.691 1.00 1.41 O ATOM 970 CB GLU A 63 65.724 -3.288 11.775 1.00 1.50 C ATOM 971 CG GLU A 63 64.568 -3.956 12.522 1.00 1.93 C ATOM 972 CD GLU A 63 64.954 -4.150 13.990 1.00 1.91 C ATOM 973 OE1 GLU A 63 65.941 -4.821 14.239 1.00 2.33 O ATOM 974 OE2 GLU A 63 64.255 -3.623 14.840 1.00 2.24 O ATOM 0 H GLU A 63 64.714 -1.396 10.429 1.00 1.18 H new ATOM 0 HA GLU A 63 65.689 -1.701 13.274 1.00 1.31 H new ATOM 0 HB2 GLU A 63 65.562 -3.355 10.699 1.00 1.50 H new ATOM 0 HB3 GLU A 63 66.658 -3.807 11.990 1.00 1.50 H new ATOM 0 HG2 GLU A 63 63.670 -3.342 12.449 1.00 1.93 H new ATOM 0 HG3 GLU A 63 64.334 -4.918 12.066 1.00 1.93 H new ATOM 981 N VAL A 64 67.403 -0.791 10.662 1.00 0.93 N ATOM 982 CA VAL A 64 68.733 -0.232 10.284 1.00 0.92 C ATOM 983 C VAL A 64 68.712 1.298 10.390 1.00 0.95 C ATOM 984 O VAL A 64 69.739 1.933 10.532 1.00 1.37 O ATOM 985 CB VAL A 64 68.957 -0.680 8.836 1.00 0.91 C ATOM 986 CG1 VAL A 64 68.157 0.212 7.883 1.00 1.66 C ATOM 987 CG2 VAL A 64 70.447 -0.577 8.498 1.00 1.51 C ATOM 0 H VAL A 64 66.697 -0.769 9.926 1.00 0.93 H new ATOM 0 HA VAL A 64 69.532 -0.580 10.939 1.00 0.92 H new ATOM 0 HB VAL A 64 68.624 -1.712 8.724 1.00 0.91 H new ATOM 0 HG11 VAL A 64 68.322 -0.113 6.856 1.00 1.66 H new ATOM 0 HG12 VAL A 64 67.096 0.139 8.121 1.00 1.66 H new ATOM 0 HG13 VAL A 64 68.483 1.246 7.993 1.00 1.66 H new ATOM 0 HG21 VAL A 64 70.609 -0.895 7.468 1.00 1.51 H new ATOM 0 HG22 VAL A 64 70.776 0.456 8.615 1.00 1.51 H new ATOM 0 HG23 VAL A 64 71.018 -1.218 9.170 1.00 1.51 H new ATOM 997 N ASP A 65 67.551 1.893 10.322 1.00 0.96 N ATOM 998 CA ASP A 65 67.467 3.380 10.420 1.00 1.02 C ATOM 999 C ASP A 65 68.090 3.860 11.734 1.00 1.06 C ATOM 1000 O ASP A 65 67.573 3.609 12.805 1.00 1.22 O ATOM 1001 CB ASP A 65 65.971 3.696 10.393 1.00 1.24 C ATOM 1002 CG ASP A 65 65.694 4.776 9.346 1.00 1.68 C ATOM 1003 OD1 ASP A 65 66.334 4.746 8.308 1.00 2.50 O ATOM 1004 OD2 ASP A 65 64.846 5.615 9.599 1.00 1.96 O ATOM 0 H ASP A 65 66.658 1.415 10.203 1.00 0.96 H new ATOM 0 HA ASP A 65 68.004 3.877 9.612 1.00 1.02 H new ATOM 0 HB2 ASP A 65 65.403 2.795 10.160 1.00 1.24 H new ATOM 0 HB3 ASP A 65 65.643 4.035 11.376 1.00 1.24 H new ATOM 1009 N GLU A 66 69.197 4.548 11.660 1.00 1.15 N ATOM 1010 CA GLU A 66 69.853 5.042 12.907 1.00 1.37 C ATOM 1011 C GLU A 66 69.417 6.480 13.204 1.00 1.34 C ATOM 1012 O GLU A 66 69.930 7.121 14.098 1.00 1.62 O ATOM 1013 CB GLU A 66 71.352 4.988 12.613 1.00 1.74 C ATOM 1014 CG GLU A 66 72.092 4.437 13.832 1.00 1.95 C ATOM 1015 CD GLU A 66 72.603 3.027 13.528 1.00 2.73 C ATOM 1016 OE1 GLU A 66 73.068 2.814 12.420 1.00 3.39 O ATOM 1017 OE2 GLU A 66 72.520 2.185 14.407 1.00 3.12 O ATOM 0 H GLU A 66 69.676 4.790 10.792 1.00 1.15 H new ATOM 0 HA GLU A 66 69.585 4.444 13.778 1.00 1.37 H new ATOM 0 HB2 GLU A 66 71.540 4.357 11.744 1.00 1.74 H new ATOM 0 HB3 GLU A 66 71.722 5.984 12.370 1.00 1.74 H new ATOM 0 HG2 GLU A 66 72.926 5.090 14.089 1.00 1.95 H new ATOM 0 HG3 GLU A 66 71.426 4.415 14.695 1.00 1.95 H new ATOM 1024 N ASP A 67 68.474 6.992 12.461 1.00 1.42 N ATOM 1025 CA ASP A 67 68.011 8.388 12.704 1.00 1.67 C ATOM 1026 C ASP A 67 66.557 8.387 13.187 1.00 1.70 C ATOM 1027 O ASP A 67 66.082 9.349 13.755 1.00 2.12 O ATOM 1028 CB ASP A 67 68.126 9.087 11.349 1.00 2.50 C ATOM 1029 CG ASP A 67 67.386 8.271 10.287 1.00 3.17 C ATOM 1030 OD1 ASP A 67 66.850 7.232 10.634 1.00 3.83 O ATOM 1031 OD2 ASP A 67 67.370 8.700 9.145 1.00 3.45 O ATOM 0 H ASP A 67 68.005 6.505 11.697 1.00 1.42 H new ATOM 0 HA ASP A 67 68.600 8.890 13.472 1.00 1.67 H new ATOM 0 HB2 ASP A 67 67.706 10.091 11.409 1.00 2.50 H new ATOM 0 HB3 ASP A 67 69.175 9.197 11.073 1.00 2.50 H new ATOM 1036 N GLY A 68 65.849 7.313 12.968 1.00 1.77 N ATOM 1037 CA GLY A 68 64.429 7.253 13.418 1.00 2.43 C ATOM 1038 C GLY A 68 63.583 8.204 12.569 1.00 2.01 C ATOM 1039 O GLY A 68 62.543 8.670 12.990 1.00 2.65 O ATOM 0 H GLY A 68 66.192 6.475 12.498 1.00 1.77 H new ATOM 0 HA2 GLY A 68 64.051 6.235 13.328 1.00 2.43 H new ATOM 0 HA3 GLY A 68 64.358 7.528 14.470 1.00 2.43 H new ATOM 1043 N SER A 69 64.019 8.494 11.374 1.00 1.59 N ATOM 1044 CA SER A 69 63.237 9.414 10.498 1.00 1.99 C ATOM 1045 C SER A 69 62.051 8.672 9.881 1.00 1.42 C ATOM 1046 O SER A 69 60.923 9.121 9.943 1.00 1.97 O ATOM 1047 CB SER A 69 64.216 9.856 9.413 1.00 2.89 C ATOM 1048 OG SER A 69 64.902 8.718 8.907 1.00 3.53 O ATOM 0 H SER A 69 64.882 8.135 10.966 1.00 1.59 H new ATOM 0 HA SER A 69 62.830 10.262 11.048 1.00 1.99 H new ATOM 0 HB2 SER A 69 63.681 10.360 8.608 1.00 2.89 H new ATOM 0 HB3 SER A 69 64.929 10.573 9.820 1.00 2.89 H new ATOM 0 HG SER A 69 65.792 8.984 8.595 1.00 3.53 H new ATOM 1054 N GLY A 70 62.294 7.536 9.284 1.00 1.23 N ATOM 1055 CA GLY A 70 61.179 6.767 8.663 1.00 1.51 C ATOM 1056 C GLY A 70 61.369 6.720 7.146 1.00 1.28 C ATOM 1057 O GLY A 70 60.524 6.234 6.421 1.00 1.42 O ATOM 0 H GLY A 70 63.216 7.108 9.200 1.00 1.23 H new ATOM 0 HA2 GLY A 70 61.152 5.755 9.068 1.00 1.51 H new ATOM 0 HA3 GLY A 70 60.224 7.233 8.906 1.00 1.51 H new ATOM 1061 N THR A 71 62.473 7.221 6.660 1.00 1.12 N ATOM 1062 CA THR A 71 62.714 7.203 5.188 1.00 0.98 C ATOM 1063 C THR A 71 64.020 6.466 4.875 1.00 0.88 C ATOM 1064 O THR A 71 64.821 6.205 5.751 1.00 0.92 O ATOM 1065 CB THR A 71 62.818 8.676 4.786 1.00 1.11 C ATOM 1066 OG1 THR A 71 63.634 9.365 5.723 1.00 1.83 O ATOM 1067 CG2 THR A 71 61.422 9.300 4.766 1.00 1.34 C ATOM 0 H THR A 71 63.217 7.641 7.217 1.00 1.12 H new ATOM 0 HA THR A 71 61.922 6.688 4.645 1.00 0.98 H new ATOM 0 HB THR A 71 63.262 8.752 3.793 1.00 1.11 H new ATOM 0 HG1 THR A 71 63.703 10.308 5.466 1.00 1.83 H new ATOM 0 HG21 THR A 71 61.496 10.349 4.480 1.00 1.34 H new ATOM 0 HG22 THR A 71 60.797 8.771 4.046 1.00 1.34 H new ATOM 0 HG23 THR A 71 60.976 9.225 5.758 1.00 1.34 H new ATOM 1075 N VAL A 72 64.240 6.127 3.634 1.00 0.83 N ATOM 1076 CA VAL A 72 65.492 5.404 3.270 1.00 0.76 C ATOM 1077 C VAL A 72 66.346 6.262 2.332 1.00 0.68 C ATOM 1078 O VAL A 72 66.037 6.419 1.168 1.00 0.72 O ATOM 1079 CB VAL A 72 65.030 4.134 2.551 1.00 0.79 C ATOM 1080 CG1 VAL A 72 66.157 3.106 2.571 1.00 0.87 C ATOM 1081 CG2 VAL A 72 63.803 3.552 3.259 1.00 1.02 C ATOM 0 H VAL A 72 63.608 6.319 2.857 1.00 0.83 H new ATOM 0 HA VAL A 72 66.102 5.179 4.145 1.00 0.76 H new ATOM 0 HB VAL A 72 64.769 4.378 1.521 1.00 0.79 H new ATOM 0 HG11 VAL A 72 65.832 2.200 2.060 1.00 0.87 H new ATOM 0 HG12 VAL A 72 67.031 3.515 2.064 1.00 0.87 H new ATOM 0 HG13 VAL A 72 66.414 2.868 3.603 1.00 0.87 H new ATOM 0 HG21 VAL A 72 63.479 2.648 2.742 1.00 1.02 H new ATOM 0 HG22 VAL A 72 64.059 3.308 4.290 1.00 1.02 H new ATOM 0 HG23 VAL A 72 62.996 4.284 3.249 1.00 1.02 H new ATOM 1091 N ASP A 73 67.420 6.814 2.827 1.00 0.72 N ATOM 1092 CA ASP A 73 68.292 7.656 1.958 1.00 0.76 C ATOM 1093 C ASP A 73 69.383 6.795 1.315 1.00 0.83 C ATOM 1094 O ASP A 73 69.550 5.638 1.648 1.00 1.49 O ATOM 1095 CB ASP A 73 68.907 8.693 2.899 1.00 0.98 C ATOM 1096 CG ASP A 73 68.947 10.055 2.204 1.00 1.30 C ATOM 1097 OD1 ASP A 73 68.024 10.347 1.461 1.00 1.89 O ATOM 1098 OD2 ASP A 73 69.900 10.784 2.426 1.00 1.99 O ATOM 0 H ASP A 73 67.731 6.719 3.794 1.00 0.72 H new ATOM 0 HA ASP A 73 67.738 8.125 1.145 1.00 0.76 H new ATOM 0 HB2 ASP A 73 68.322 8.758 3.817 1.00 0.98 H new ATOM 0 HB3 ASP A 73 69.914 8.389 3.184 1.00 0.98 H new ATOM 1103 N PHE A 74 70.125 7.347 0.395 1.00 0.67 N ATOM 1104 CA PHE A 74 71.201 6.555 -0.268 1.00 0.64 C ATOM 1105 C PHE A 74 72.033 5.811 0.780 1.00 0.73 C ATOM 1106 O PHE A 74 72.442 4.685 0.575 1.00 0.87 O ATOM 1107 CB PHE A 74 72.059 7.585 -1.004 1.00 0.79 C ATOM 1108 CG PHE A 74 72.879 6.888 -2.063 1.00 0.86 C ATOM 1109 CD1 PHE A 74 72.283 6.508 -3.272 1.00 1.33 C ATOM 1110 CD2 PHE A 74 74.234 6.622 -1.837 1.00 1.68 C ATOM 1111 CE1 PHE A 74 73.043 5.860 -4.254 1.00 1.45 C ATOM 1112 CE2 PHE A 74 74.993 5.974 -2.818 1.00 1.78 C ATOM 1113 CZ PHE A 74 74.398 5.593 -4.026 1.00 1.20 C ATOM 0 H PHE A 74 70.034 8.311 0.073 1.00 0.67 H new ATOM 0 HA PHE A 74 70.800 5.802 -0.947 1.00 0.64 H new ATOM 0 HB2 PHE A 74 71.424 8.344 -1.461 1.00 0.79 H new ATOM 0 HB3 PHE A 74 72.714 8.099 -0.300 1.00 0.79 H new ATOM 0 HD1 PHE A 74 71.238 6.715 -3.447 1.00 1.33 H new ATOM 0 HD2 PHE A 74 74.694 6.917 -0.905 1.00 1.68 H new ATOM 0 HE1 PHE A 74 72.584 5.567 -5.186 1.00 1.45 H new ATOM 0 HE2 PHE A 74 76.039 5.768 -2.643 1.00 1.78 H new ATOM 0 HZ PHE A 74 74.984 5.093 -4.783 1.00 1.20 H new ATOM 1123 N ASP A 75 72.285 6.429 1.902 1.00 0.94 N ATOM 1124 CA ASP A 75 73.088 5.752 2.961 1.00 1.11 C ATOM 1125 C ASP A 75 72.324 4.545 3.511 1.00 0.90 C ATOM 1126 O ASP A 75 72.702 3.409 3.303 1.00 0.94 O ATOM 1127 CB ASP A 75 73.279 6.806 4.051 1.00 1.45 C ATOM 1128 CG ASP A 75 73.920 8.057 3.445 1.00 2.16 C ATOM 1129 OD1 ASP A 75 75.135 8.082 3.337 1.00 2.66 O ATOM 1130 OD2 ASP A 75 73.185 8.967 3.100 1.00 2.78 O ATOM 0 H ASP A 75 71.970 7.372 2.131 1.00 0.94 H new ATOM 0 HA ASP A 75 74.041 5.381 2.583 1.00 1.11 H new ATOM 0 HB2 ASP A 75 72.318 7.058 4.500 1.00 1.45 H new ATOM 0 HB3 ASP A 75 73.910 6.411 4.847 1.00 1.45 H new ATOM 1135 N GLU A 76 71.248 4.783 4.211 1.00 0.81 N ATOM 1136 CA GLU A 76 70.457 3.652 4.774 1.00 0.76 C ATOM 1137 C GLU A 76 69.945 2.750 3.647 1.00 0.62 C ATOM 1138 O GLU A 76 69.910 1.543 3.772 1.00 0.61 O ATOM 1139 CB GLU A 76 69.288 4.315 5.502 1.00 0.93 C ATOM 1140 CG GLU A 76 69.813 5.105 6.701 1.00 1.09 C ATOM 1141 CD GLU A 76 68.791 6.172 7.098 1.00 1.59 C ATOM 1142 OE1 GLU A 76 68.051 6.606 6.231 1.00 1.93 O ATOM 1143 OE2 GLU A 76 68.767 6.537 8.262 1.00 2.25 O ATOM 0 H GLU A 76 70.882 5.713 4.417 1.00 0.81 H new ATOM 0 HA GLU A 76 71.050 3.023 5.438 1.00 0.76 H new ATOM 0 HB2 GLU A 76 68.752 4.978 4.823 1.00 0.93 H new ATOM 0 HB3 GLU A 76 68.577 3.558 5.835 1.00 0.93 H new ATOM 0 HG2 GLU A 76 69.997 4.433 7.540 1.00 1.09 H new ATOM 0 HG3 GLU A 76 70.765 5.573 6.452 1.00 1.09 H new ATOM 1150 N PHE A 77 69.547 3.329 2.547 1.00 0.59 N ATOM 1151 CA PHE A 77 69.038 2.506 1.414 1.00 0.57 C ATOM 1152 C PHE A 77 70.004 1.357 1.112 1.00 0.59 C ATOM 1153 O PHE A 77 69.603 0.219 0.967 1.00 0.71 O ATOM 1154 CB PHE A 77 68.963 3.468 0.228 1.00 0.62 C ATOM 1155 CG PHE A 77 68.435 2.735 -0.981 1.00 0.72 C ATOM 1156 CD1 PHE A 77 67.472 1.730 -0.825 1.00 1.51 C ATOM 1157 CD2 PHE A 77 68.909 3.058 -2.258 1.00 1.42 C ATOM 1158 CE1 PHE A 77 66.982 1.050 -1.946 1.00 1.76 C ATOM 1159 CE2 PHE A 77 68.419 2.378 -3.379 1.00 1.60 C ATOM 1160 CZ PHE A 77 67.455 1.373 -3.223 1.00 1.37 C ATOM 0 H PHE A 77 69.552 4.336 2.384 1.00 0.59 H new ATOM 0 HA PHE A 77 68.071 2.055 1.637 1.00 0.57 H new ATOM 0 HB2 PHE A 77 68.313 4.309 0.469 1.00 0.62 H new ATOM 0 HB3 PHE A 77 69.950 3.878 0.016 1.00 0.62 H new ATOM 0 HD1 PHE A 77 67.107 1.480 0.160 1.00 1.51 H new ATOM 0 HD2 PHE A 77 69.653 3.832 -2.378 1.00 1.42 H new ATOM 0 HE1 PHE A 77 66.239 0.276 -1.826 1.00 1.76 H new ATOM 0 HE2 PHE A 77 68.784 2.628 -4.364 1.00 1.60 H new ATOM 0 HZ PHE A 77 67.077 0.848 -4.088 1.00 1.37 H new ATOM 1170 N LEU A 78 71.273 1.644 1.015 1.00 0.57 N ATOM 1171 CA LEU A 78 72.259 0.563 0.723 1.00 0.62 C ATOM 1172 C LEU A 78 72.431 -0.343 1.945 1.00 0.61 C ATOM 1173 O LEU A 78 72.351 -1.551 1.847 1.00 0.68 O ATOM 1174 CB LEU A 78 73.566 1.292 0.404 1.00 0.66 C ATOM 1175 CG LEU A 78 73.602 1.650 -1.084 1.00 0.73 C ATOM 1176 CD1 LEU A 78 74.960 2.265 -1.427 1.00 1.10 C ATOM 1177 CD2 LEU A 78 73.392 0.385 -1.919 1.00 1.34 C ATOM 0 H LEU A 78 71.670 2.577 1.125 1.00 0.57 H new ATOM 0 HA LEU A 78 71.939 -0.075 -0.100 1.00 0.62 H new ATOM 0 HB2 LEU A 78 73.647 2.196 1.008 1.00 0.66 H new ATOM 0 HB3 LEU A 78 74.418 0.661 0.658 1.00 0.66 H new ATOM 0 HG LEU A 78 72.811 2.367 -1.304 1.00 0.73 H new ATOM 0 HD11 LEU A 78 74.987 2.520 -2.486 1.00 1.10 H new ATOM 0 HD12 LEU A 78 75.112 3.166 -0.833 1.00 1.10 H new ATOM 0 HD13 LEU A 78 75.750 1.548 -1.207 1.00 1.10 H new ATOM 0 HD21 LEU A 78 73.418 0.640 -2.978 1.00 1.34 H new ATOM 0 HD22 LEU A 78 74.183 -0.332 -1.699 1.00 1.34 H new ATOM 0 HD23 LEU A 78 72.425 -0.056 -1.675 1.00 1.34 H new ATOM 1189 N VAL A 79 72.666 0.229 3.094 1.00 0.64 N ATOM 1190 CA VAL A 79 72.839 -0.607 4.318 1.00 0.68 C ATOM 1191 C VAL A 79 71.713 -1.640 4.408 1.00 0.78 C ATOM 1192 O VAL A 79 71.943 -2.803 4.677 1.00 0.92 O ATOM 1193 CB VAL A 79 72.762 0.374 5.486 1.00 0.73 C ATOM 1194 CG1 VAL A 79 72.782 -0.400 6.805 1.00 1.15 C ATOM 1195 CG2 VAL A 79 73.962 1.323 5.435 1.00 0.91 C ATOM 0 H VAL A 79 72.746 1.235 3.239 1.00 0.64 H new ATOM 0 HA VAL A 79 73.780 -1.157 4.314 1.00 0.68 H new ATOM 0 HB VAL A 79 71.839 0.950 5.416 1.00 0.73 H new ATOM 0 HG11 VAL A 79 72.727 0.300 7.639 1.00 1.15 H new ATOM 0 HG12 VAL A 79 71.928 -1.077 6.843 1.00 1.15 H new ATOM 0 HG13 VAL A 79 73.705 -0.976 6.875 1.00 1.15 H new ATOM 0 HG21 VAL A 79 73.908 2.023 6.268 1.00 0.91 H new ATOM 0 HG22 VAL A 79 74.885 0.747 5.505 1.00 0.91 H new ATOM 0 HG23 VAL A 79 73.949 1.875 4.495 1.00 0.91 H new ATOM 1205 N MET A 80 70.495 -1.227 4.178 1.00 0.82 N ATOM 1206 CA MET A 80 69.359 -2.189 4.245 1.00 0.93 C ATOM 1207 C MET A 80 69.578 -3.318 3.238 1.00 0.92 C ATOM 1208 O MET A 80 69.271 -4.466 3.498 1.00 0.99 O ATOM 1209 CB MET A 80 68.123 -1.368 3.876 1.00 1.04 C ATOM 1210 CG MET A 80 67.006 -1.646 4.883 1.00 1.05 C ATOM 1211 SD MET A 80 65.606 -2.418 4.034 1.00 1.64 S ATOM 1212 CE MET A 80 65.296 -1.087 2.848 1.00 1.27 C ATOM 0 H MET A 80 70.239 -0.267 3.947 1.00 0.82 H new ATOM 0 HA MET A 80 69.258 -2.650 5.227 1.00 0.93 H new ATOM 0 HB2 MET A 80 68.367 -0.306 3.872 1.00 1.04 H new ATOM 0 HB3 MET A 80 67.791 -1.623 2.869 1.00 1.04 H new ATOM 0 HG2 MET A 80 67.370 -2.300 5.675 1.00 1.05 H new ATOM 0 HG3 MET A 80 66.690 -0.717 5.357 1.00 1.05 H new ATOM 0 HE1 MET A 80 64.246 -1.098 2.555 1.00 1.27 H new ATOM 0 HE2 MET A 80 65.535 -0.128 3.307 1.00 1.27 H new ATOM 0 HE3 MET A 80 65.920 -1.233 1.966 1.00 1.27 H new ATOM 1222 N MET A 81 70.113 -3.000 2.092 1.00 0.86 N ATOM 1223 CA MET A 81 70.360 -4.052 1.066 1.00 0.88 C ATOM 1224 C MET A 81 71.535 -4.935 1.498 1.00 0.90 C ATOM 1225 O MET A 81 71.374 -6.108 1.769 1.00 1.04 O ATOM 1226 CB MET A 81 70.703 -3.283 -0.210 1.00 0.86 C ATOM 1227 CG MET A 81 69.411 -2.888 -0.930 1.00 0.97 C ATOM 1228 SD MET A 81 69.600 -3.167 -2.708 1.00 1.31 S ATOM 1229 CE MET A 81 67.930 -2.664 -3.196 1.00 0.93 C ATOM 0 H MET A 81 70.390 -2.056 1.821 1.00 0.86 H new ATOM 0 HA MET A 81 69.502 -4.709 0.925 1.00 0.88 H new ATOM 0 HB2 MET A 81 71.283 -2.393 0.034 1.00 0.86 H new ATOM 0 HB3 MET A 81 71.322 -3.898 -0.863 1.00 0.86 H new ATOM 0 HG2 MET A 81 68.575 -3.473 -0.546 1.00 0.97 H new ATOM 0 HG3 MET A 81 69.181 -1.840 -0.738 1.00 0.97 H new ATOM 0 HE1 MET A 81 67.823 -2.759 -4.277 1.00 0.93 H new ATOM 0 HE2 MET A 81 67.198 -3.303 -2.701 1.00 0.93 H new ATOM 0 HE3 MET A 81 67.762 -1.627 -2.904 1.00 0.93 H new ATOM 1239 N VAL A 82 72.714 -4.377 1.569 1.00 0.81 N ATOM 1240 CA VAL A 82 73.897 -5.183 1.988 1.00 0.87 C ATOM 1241 C VAL A 82 73.576 -5.966 3.264 1.00 0.93 C ATOM 1242 O VAL A 82 74.121 -7.024 3.510 1.00 1.06 O ATOM 1243 CB VAL A 82 75.005 -4.160 2.250 1.00 0.86 C ATOM 1244 CG1 VAL A 82 74.485 -3.058 3.174 1.00 1.12 C ATOM 1245 CG2 VAL A 82 76.194 -4.854 2.918 1.00 1.38 C ATOM 0 H VAL A 82 72.909 -3.399 1.355 1.00 0.81 H new ATOM 0 HA VAL A 82 74.188 -5.912 1.232 1.00 0.87 H new ATOM 0 HB VAL A 82 75.318 -3.723 1.302 1.00 0.86 H new ATOM 0 HG11 VAL A 82 75.278 -2.333 3.357 1.00 1.12 H new ATOM 0 HG12 VAL A 82 73.638 -2.559 2.704 1.00 1.12 H new ATOM 0 HG13 VAL A 82 74.168 -3.496 4.121 1.00 1.12 H new ATOM 0 HG21 VAL A 82 76.983 -4.125 3.104 1.00 1.38 H new ATOM 0 HG22 VAL A 82 75.875 -5.293 3.863 1.00 1.38 H new ATOM 0 HG23 VAL A 82 76.572 -5.639 2.263 1.00 1.38 H new ATOM 1255 N ARG A 83 72.692 -5.453 4.078 1.00 0.92 N ATOM 1256 CA ARG A 83 72.334 -6.168 5.336 1.00 1.06 C ATOM 1257 C ARG A 83 71.765 -7.553 5.014 1.00 1.17 C ATOM 1258 O ARG A 83 72.169 -8.549 5.581 1.00 1.35 O ATOM 1259 CB ARG A 83 71.269 -5.293 5.996 1.00 1.12 C ATOM 1260 CG ARG A 83 71.928 -4.374 7.027 1.00 1.21 C ATOM 1261 CD ARG A 83 71.294 -4.610 8.399 1.00 1.42 C ATOM 1262 NE ARG A 83 71.721 -3.448 9.226 1.00 1.54 N ATOM 1263 CZ ARG A 83 71.315 -3.342 10.462 1.00 1.90 C ATOM 1264 NH1 ARG A 83 70.043 -3.430 10.740 1.00 2.73 N ATOM 1265 NH2 ARG A 83 72.181 -3.147 11.419 1.00 1.93 N ATOM 0 H ARG A 83 72.203 -4.571 3.926 1.00 0.92 H new ATOM 0 HA ARG A 83 73.197 -6.322 5.984 1.00 1.06 H new ATOM 0 HB2 ARG A 83 70.753 -4.699 5.242 1.00 1.12 H new ATOM 0 HB3 ARG A 83 70.518 -5.918 6.478 1.00 1.12 H new ATOM 0 HG2 ARG A 83 73.000 -4.569 7.071 1.00 1.21 H new ATOM 0 HG3 ARG A 83 71.805 -3.332 6.732 1.00 1.21 H new ATOM 0 HD2 ARG A 83 70.208 -4.666 8.327 1.00 1.42 H new ATOM 0 HD3 ARG A 83 71.633 -5.550 8.834 1.00 1.42 H new ATOM 0 HE ARG A 83 72.331 -2.735 8.827 1.00 1.54 H new ATOM 0 HH11 ARG A 83 69.367 -3.582 9.992 1.00 2.73 H new ATOM 0 HH12 ARG A 83 69.725 -3.347 11.706 1.00 2.73 H new ATOM 0 HH21 ARG A 83 73.175 -3.077 11.201 1.00 1.93 H new ATOM 0 HH22 ARG A 83 71.864 -3.064 12.385 1.00 1.93 H new ATOM 1279 N CYS A 84 70.825 -7.621 4.113 1.00 1.21 N ATOM 1280 CA CYS A 84 70.226 -8.940 3.757 1.00 1.46 C ATOM 1281 C CYS A 84 71.197 -9.758 2.902 1.00 1.52 C ATOM 1282 O CYS A 84 71.088 -10.965 2.808 1.00 1.97 O ATOM 1283 CB CYS A 84 68.968 -8.597 2.958 1.00 1.72 C ATOM 1284 SG CYS A 84 67.505 -9.161 3.864 1.00 2.58 S ATOM 0 H CYS A 84 70.445 -6.821 3.607 1.00 1.21 H new ATOM 0 HA CYS A 84 70.003 -9.541 4.639 1.00 1.46 H new ATOM 0 HB2 CYS A 84 68.913 -7.521 2.790 1.00 1.72 H new ATOM 0 HB3 CYS A 84 69.007 -9.071 1.977 1.00 1.72 H new ATOM 0 HG CYS A 84 66.435 -8.868 3.186 1.00 2.58 H new ATOM 1290 N MET A 85 72.144 -9.115 2.276 1.00 1.31 N ATOM 1291 CA MET A 85 73.116 -9.865 1.429 1.00 1.51 C ATOM 1292 C MET A 85 74.034 -10.726 2.303 1.00 1.66 C ATOM 1293 O MET A 85 74.452 -11.797 1.911 1.00 2.46 O ATOM 1294 CB MET A 85 73.921 -8.787 0.701 1.00 1.47 C ATOM 1295 CG MET A 85 72.978 -7.931 -0.146 1.00 1.57 C ATOM 1296 SD MET A 85 73.847 -7.358 -1.627 1.00 1.89 S ATOM 1297 CE MET A 85 73.173 -5.678 -1.650 1.00 1.57 C ATOM 0 H MET A 85 72.287 -8.106 2.314 1.00 1.31 H new ATOM 0 HA MET A 85 72.619 -10.542 0.734 1.00 1.51 H new ATOM 0 HB2 MET A 85 74.448 -8.162 1.422 1.00 1.47 H new ATOM 0 HB3 MET A 85 74.678 -9.249 0.067 1.00 1.47 H new ATOM 0 HG2 MET A 85 72.099 -8.511 -0.429 1.00 1.57 H new ATOM 0 HG3 MET A 85 72.625 -7.078 0.434 1.00 1.57 H new ATOM 0 HE1 MET A 85 73.424 -5.198 -2.596 1.00 1.57 H new ATOM 0 HE2 MET A 85 72.089 -5.719 -1.540 1.00 1.57 H new ATOM 0 HE3 MET A 85 73.600 -5.104 -0.828 1.00 1.57 H new