USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 324 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 Single : A 6 ASN :FLIP amide:sc= -0.215 F(o=-1,f=-0.21) USER MOD Single : A 7 LYS NZ :NH3+ -105:sc= 0.774 (180deg=-0.263) USER MOD Single : A 11 SER OG : rot 45:sc= 0.138 USER MOD Single : A 13 THR OG1 : rot -69:sc= -0.689 USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= -0.938 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 HIS : no HD1:sc= -6.07! C(o=-6.1!,f=-6.4!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0.202 USER MOD Single : A 36 SER OG : rot 112:sc= 1.05 USER MOD Single : A 37 SER OG : rot -153:sc= 0.645 USER MOD Single : A 38 TYR OH : rot -80:sc= -7.29! USER MOD Single : A 45 SER OG : rot -33:sc= 1.08 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N GLY A 3 -7.786 -2.237 5.676 1.00 2.16 N ATOM 22 CA GLY A 3 -8.291 -1.598 4.476 1.00 1.53 C ATOM 23 C GLY A 3 -8.510 -2.579 3.344 1.00 1.13 C ATOM 24 O GLY A 3 -9.504 -3.306 3.326 1.00 1.21 O ATOM 0 HA2 GLY A 3 -9.231 -1.096 4.704 1.00 1.53 H new ATOM 0 HA3 GLY A 3 -7.589 -0.829 4.155 1.00 1.53 H new ATOM 28 N GLU A 4 -7.583 -2.590 2.387 1.00 0.80 N ATOM 29 CA GLU A 4 -7.670 -3.482 1.233 1.00 0.65 C ATOM 30 C GLU A 4 -9.083 -3.495 0.657 1.00 0.59 C ATOM 31 O GLU A 4 -9.512 -4.481 0.057 1.00 0.79 O ATOM 32 CB GLU A 4 -7.250 -4.904 1.619 1.00 0.70 C ATOM 33 CG GLU A 4 -8.296 -5.658 2.430 1.00 0.96 C ATOM 34 CD GLU A 4 -7.926 -7.108 2.669 1.00 1.57 C ATOM 35 OE1 GLU A 4 -6.977 -7.358 3.441 1.00 2.12 O ATOM 36 OE2 GLU A 4 -8.587 -7.994 2.089 1.00 2.17 O ATOM 0 H GLU A 4 -6.760 -1.988 2.389 1.00 0.80 H new ATOM 0 HA GLU A 4 -6.989 -3.107 0.469 1.00 0.65 H new ATOM 0 HB2 GLU A 4 -7.033 -5.467 0.711 1.00 0.70 H new ATOM 0 HB3 GLU A 4 -6.325 -4.856 2.193 1.00 0.70 H new ATOM 0 HG2 GLU A 4 -8.432 -5.160 3.390 1.00 0.96 H new ATOM 0 HG3 GLU A 4 -9.253 -5.614 1.910 1.00 0.96 H new ATOM 43 N VAL A 5 -9.799 -2.393 0.839 1.00 0.53 N ATOM 44 CA VAL A 5 -11.166 -2.286 0.353 1.00 0.58 C ATOM 45 C VAL A 5 -11.222 -1.729 -1.067 1.00 0.52 C ATOM 46 O VAL A 5 -12.283 -1.726 -1.693 1.00 0.74 O ATOM 47 CB VAL A 5 -12.016 -1.392 1.276 1.00 0.73 C ATOM 48 CG1 VAL A 5 -13.467 -1.381 0.820 1.00 0.86 C ATOM 49 CG2 VAL A 5 -11.906 -1.857 2.720 1.00 0.87 C ATOM 0 H VAL A 5 -9.455 -1.562 1.320 1.00 0.53 H new ATOM 0 HA VAL A 5 -11.573 -3.297 0.350 1.00 0.58 H new ATOM 0 HB VAL A 5 -11.633 -0.373 1.217 1.00 0.73 H new ATOM 0 HG11 VAL A 5 -14.052 -0.744 1.484 1.00 0.86 H new ATOM 0 HG12 VAL A 5 -13.526 -0.995 -0.198 1.00 0.86 H new ATOM 0 HG13 VAL A 5 -13.864 -2.396 0.847 1.00 0.86 H new ATOM 0 HG21 VAL A 5 -12.513 -1.213 3.357 1.00 0.87 H new ATOM 0 HG22 VAL A 5 -12.261 -2.885 2.799 1.00 0.87 H new ATOM 0 HG23 VAL A 5 -10.865 -1.807 3.040 1.00 0.87 H new ATOM 59 N ASN A 6 -10.087 -1.256 -1.583 1.00 0.43 N ATOM 60 CA ASN A 6 -10.043 -0.698 -2.933 1.00 0.46 C ATOM 61 C ASN A 6 -11.174 0.317 -3.126 1.00 0.53 C ATOM 62 O ASN A 6 -12.153 0.038 -3.820 1.00 0.70 O ATOM 63 CB ASN A 6 -10.167 -1.818 -3.969 1.00 0.56 C ATOM 64 CG ASN A 6 -10.211 -1.297 -5.395 1.00 1.18 C ATOM 65 OD1 ASN A 6 -9.479 -0.220 -5.659 1.00 1.86 O flip ATOM 66 ND2 ASN A 6 -10.890 -1.863 -6.251 1.00 1.62 N flip ATOM 0 H ASN A 6 -9.194 -1.248 -1.091 1.00 0.43 H new ATOM 0 HA ASN A 6 -9.088 -0.191 -3.069 1.00 0.46 H new ATOM 0 HB2 ASN A 6 -9.324 -2.501 -3.862 1.00 0.56 H new ATOM 0 HB3 ASN A 6 -11.071 -2.394 -3.769 1.00 0.56 H new ATOM 0 HD21 ASN A 6 -11.437 -2.688 -6.005 1.00 1.62 H new ATOM 0 HD22 ASN A 6 -10.905 -1.508 -7.207 1.00 1.62 H new ATOM 73 N LYS A 7 -11.041 1.494 -2.510 1.00 0.64 N ATOM 74 CA LYS A 7 -12.076 2.520 -2.593 1.00 0.77 C ATOM 75 C LYS A 7 -11.486 3.935 -2.729 1.00 0.88 C ATOM 76 O LYS A 7 -11.106 4.345 -3.826 1.00 1.15 O ATOM 77 CB LYS A 7 -12.995 2.426 -1.366 1.00 0.88 C ATOM 78 CG LYS A 7 -12.302 1.875 -0.119 1.00 0.96 C ATOM 79 CD LYS A 7 -13.040 2.265 1.153 1.00 1.17 C ATOM 80 CE LYS A 7 -12.907 3.751 1.445 1.00 1.86 C ATOM 81 NZ LYS A 7 -11.502 4.131 1.755 1.00 2.42 N ATOM 0 H LYS A 7 -10.229 1.757 -1.951 1.00 0.64 H new ATOM 0 HA LYS A 7 -12.658 2.337 -3.497 1.00 0.77 H new ATOM 0 HB2 LYS A 7 -13.391 3.417 -1.143 1.00 0.88 H new ATOM 0 HB3 LYS A 7 -13.846 1.790 -1.609 1.00 0.88 H new ATOM 0 HG2 LYS A 7 -12.241 0.789 -0.186 1.00 0.96 H new ATOM 0 HG3 LYS A 7 -11.279 2.249 -0.076 1.00 0.96 H new ATOM 0 HD2 LYS A 7 -14.094 2.006 1.056 1.00 1.17 H new ATOM 0 HD3 LYS A 7 -12.646 1.692 1.993 1.00 1.17 H new ATOM 0 HE2 LYS A 7 -13.257 4.323 0.585 1.00 1.86 H new ATOM 0 HE3 LYS A 7 -13.549 4.015 2.286 1.00 1.86 H new ATOM 0 HZ1 LYS A 7 -11.404 4.294 2.777 1.00 2.42 H new ATOM 0 HZ2 LYS A 7 -10.863 3.364 1.464 1.00 2.42 H new ATOM 0 HZ3 LYS A 7 -11.256 5.001 1.240 1.00 2.42 H new ATOM 95 N ILE A 8 -11.407 4.681 -1.618 1.00 0.98 N ATOM 96 CA ILE A 8 -10.877 6.043 -1.646 1.00 1.16 C ATOM 97 C ILE A 8 -9.953 6.293 -0.455 1.00 1.11 C ATOM 98 O ILE A 8 -10.407 6.455 0.677 1.00 1.41 O ATOM 99 CB ILE A 8 -12.015 7.089 -1.655 1.00 1.56 C ATOM 100 CG1 ILE A 8 -11.458 8.512 -1.518 1.00 1.73 C ATOM 101 CG2 ILE A 8 -13.015 6.796 -0.547 1.00 1.88 C ATOM 102 CD1 ILE A 8 -10.282 8.795 -2.427 1.00 2.03 C ATOM 0 H ILE A 8 -11.703 4.362 -0.695 1.00 0.98 H new ATOM 0 HA ILE A 8 -10.303 6.149 -2.567 1.00 1.16 H new ATOM 0 HB ILE A 8 -12.529 7.021 -2.614 1.00 1.56 H new ATOM 0 HG12 ILE A 8 -12.253 9.226 -1.734 1.00 1.73 H new ATOM 0 HG13 ILE A 8 -11.154 8.676 -0.484 1.00 1.73 H new ATOM 0 HG21 ILE A 8 -13.810 7.542 -0.567 1.00 1.88 H new ATOM 0 HG22 ILE A 8 -13.444 5.805 -0.696 1.00 1.88 H new ATOM 0 HG23 ILE A 8 -12.509 6.831 0.418 1.00 1.88 H new ATOM 0 HD11 ILE A 8 -9.942 9.819 -2.274 1.00 2.03 H new ATOM 0 HD12 ILE A 8 -9.470 8.105 -2.197 1.00 2.03 H new ATOM 0 HD13 ILE A 8 -10.585 8.664 -3.466 1.00 2.03 H new ATOM 114 N ILE A 9 -8.657 6.320 -0.727 1.00 0.99 N ATOM 115 CA ILE A 9 -7.655 6.532 0.305 1.00 1.10 C ATOM 116 C ILE A 9 -6.402 7.195 -0.287 1.00 0.82 C ATOM 117 O ILE A 9 -6.301 7.368 -1.501 1.00 0.92 O ATOM 118 CB ILE A 9 -7.330 5.220 1.048 1.00 1.62 C ATOM 119 CG1 ILE A 9 -6.763 5.509 2.441 1.00 2.87 C ATOM 120 CG2 ILE A 9 -6.381 4.359 0.247 1.00 1.24 C ATOM 121 CD1 ILE A 9 -7.131 4.468 3.475 1.00 3.89 C ATOM 0 H ILE A 9 -8.273 6.196 -1.664 1.00 0.99 H new ATOM 0 HA ILE A 9 -8.064 7.217 1.048 1.00 1.10 H new ATOM 0 HB ILE A 9 -8.260 4.665 1.169 1.00 1.62 H new ATOM 0 HG12 ILE A 9 -5.677 5.575 2.375 1.00 2.87 H new ATOM 0 HG13 ILE A 9 -7.122 6.483 2.775 1.00 2.87 H new ATOM 0 HG21 ILE A 9 -6.171 3.441 0.796 1.00 1.24 H new ATOM 0 HG22 ILE A 9 -6.836 4.112 -0.712 1.00 1.24 H new ATOM 0 HG23 ILE A 9 -5.451 4.902 0.078 1.00 1.24 H new ATOM 0 HD11 ILE A 9 -6.694 4.740 4.436 1.00 3.89 H new ATOM 0 HD12 ILE A 9 -8.216 4.418 3.570 1.00 3.89 H new ATOM 0 HD13 ILE A 9 -6.748 3.496 3.165 1.00 3.89 H new ATOM 133 N GLY A 10 -5.457 7.562 0.570 1.00 0.79 N ATOM 134 CA GLY A 10 -4.267 8.261 0.123 1.00 0.75 C ATOM 135 C GLY A 10 -3.059 7.359 -0.004 1.00 0.69 C ATOM 136 O GLY A 10 -3.071 6.220 0.456 1.00 1.14 O ATOM 0 H GLY A 10 -5.495 7.386 1.574 1.00 0.79 H new ATOM 0 HA2 GLY A 10 -4.468 8.727 -0.842 1.00 0.75 H new ATOM 0 HA3 GLY A 10 -4.040 9.065 0.824 1.00 0.75 H new ATOM 140 N SER A 11 -2.023 7.885 -0.648 1.00 0.62 N ATOM 141 CA SER A 11 -0.798 7.138 -0.898 1.00 0.74 C ATOM 142 C SER A 11 0.413 8.060 -1.040 1.00 0.64 C ATOM 143 O SER A 11 0.600 8.710 -2.069 1.00 0.66 O ATOM 144 CB SER A 11 -0.987 6.288 -2.157 1.00 1.05 C ATOM 145 OG SER A 11 -1.526 7.054 -3.219 1.00 1.69 O ATOM 0 H SER A 11 -2.009 8.838 -1.010 1.00 0.62 H new ATOM 0 HA SER A 11 -0.600 6.493 -0.042 1.00 0.74 H new ATOM 0 HB2 SER A 11 -0.029 5.865 -2.460 1.00 1.05 H new ATOM 0 HB3 SER A 11 -1.649 5.451 -1.937 1.00 1.05 H new ATOM 0 HG SER A 11 -1.053 7.910 -3.278 1.00 1.69 H new ATOM 151 N ARG A 12 1.228 8.105 0.011 1.00 0.58 N ATOM 152 CA ARG A 12 2.445 8.919 0.026 1.00 0.52 C ATOM 153 C ARG A 12 3.412 8.395 1.085 1.00 0.46 C ATOM 154 O ARG A 12 3.223 8.665 2.268 1.00 0.56 O ATOM 155 CB ARG A 12 2.093 10.381 0.311 1.00 0.67 C ATOM 156 CG ARG A 12 3.296 11.308 0.340 1.00 1.37 C ATOM 157 CD ARG A 12 2.887 12.735 0.666 1.00 1.84 C ATOM 158 NE ARG A 12 4.027 13.645 0.666 1.00 2.36 N ATOM 159 CZ ARG A 12 3.913 14.966 0.758 1.00 2.91 C ATOM 160 NH1 ARG A 12 2.714 15.524 0.861 1.00 3.13 N ATOM 161 NH2 ARG A 12 4.997 15.730 0.747 1.00 3.70 N ATOM 0 H ARG A 12 1.067 7.583 0.872 1.00 0.58 H new ATOM 0 HA ARG A 12 2.925 8.856 -0.950 1.00 0.52 H new ATOM 0 HB2 ARG A 12 1.395 10.731 -0.449 1.00 0.67 H new ATOM 0 HB3 ARG A 12 1.577 10.440 1.269 1.00 0.67 H new ATOM 0 HG2 ARG A 12 4.012 10.954 1.082 1.00 1.37 H new ATOM 0 HG3 ARG A 12 3.800 11.284 -0.626 1.00 1.37 H new ATOM 0 HD2 ARG A 12 2.151 13.076 -0.062 1.00 1.84 H new ATOM 0 HD3 ARG A 12 2.404 12.759 1.643 1.00 1.84 H new ATOM 0 HE ARG A 12 4.963 13.246 0.591 1.00 2.36 H new ATOM 0 HH11 ARG A 12 1.878 14.939 0.870 1.00 3.13 H new ATOM 0 HH12 ARG A 12 2.628 16.538 0.932 1.00 3.13 H new ATOM 0 HH21 ARG A 12 5.920 15.304 0.668 1.00 3.70 H new ATOM 0 HH22 ARG A 12 4.907 16.744 0.818 1.00 3.70 H new ATOM 175 N THR A 13 4.459 7.672 0.700 1.00 0.36 N ATOM 176 CA THR A 13 5.374 7.143 1.716 1.00 0.36 C ATOM 177 C THR A 13 6.741 7.835 1.738 1.00 0.36 C ATOM 178 O THR A 13 6.947 8.767 2.514 1.00 0.48 O ATOM 179 CB THR A 13 5.562 5.618 1.614 1.00 0.31 C ATOM 180 OG1 THR A 13 4.367 4.991 1.148 1.00 0.33 O ATOM 181 CG2 THR A 13 5.941 5.035 2.967 1.00 0.41 C ATOM 0 H THR A 13 4.693 7.443 -0.266 1.00 0.36 H new ATOM 0 HA THR A 13 4.879 7.369 2.661 1.00 0.36 H new ATOM 0 HB THR A 13 6.365 5.428 0.902 1.00 0.31 H new ATOM 0 HG1 THR A 13 3.673 5.058 1.836 1.00 0.33 H new ATOM 0 HG21 THR A 13 6.070 3.957 2.875 1.00 0.41 H new ATOM 0 HG22 THR A 13 6.874 5.484 3.308 1.00 0.41 H new ATOM 0 HG23 THR A 13 5.152 5.246 3.688 1.00 0.41 H new ATOM 189 N ALA A 14 7.675 7.392 0.898 1.00 0.28 N ATOM 190 CA ALA A 14 9.016 7.976 0.892 1.00 0.34 C ATOM 191 C ALA A 14 9.619 8.016 -0.506 1.00 0.33 C ATOM 192 O ALA A 14 10.042 9.072 -0.977 1.00 0.40 O ATOM 193 CB ALA A 14 9.926 7.200 1.831 1.00 0.45 C ATOM 0 H ALA A 14 7.532 6.642 0.222 1.00 0.28 H new ATOM 0 HA ALA A 14 8.926 9.006 1.237 1.00 0.34 H new ATOM 0 HB1 ALA A 14 10.922 7.642 1.820 1.00 0.45 H new ATOM 0 HB2 ALA A 14 9.523 7.239 2.843 1.00 0.45 H new ATOM 0 HB3 ALA A 14 9.986 6.162 1.504 1.00 0.45 H new ATOM 199 N GLY A 15 9.658 6.866 -1.167 1.00 0.36 N ATOM 200 CA GLY A 15 10.219 6.809 -2.505 1.00 0.48 C ATOM 201 C GLY A 15 11.475 5.966 -2.565 1.00 0.60 C ATOM 202 O GLY A 15 11.729 5.288 -3.561 1.00 0.72 O ATOM 0 H GLY A 15 9.314 5.977 -0.805 1.00 0.36 H new ATOM 0 HA2 GLY A 15 9.477 6.401 -3.191 1.00 0.48 H new ATOM 0 HA3 GLY A 15 10.446 7.819 -2.845 1.00 0.48 H new ATOM 206 N GLU A 16 12.265 6.007 -1.496 1.00 0.65 N ATOM 207 CA GLU A 16 13.493 5.225 -1.431 1.00 0.80 C ATOM 208 C GLU A 16 13.155 3.749 -1.588 1.00 0.78 C ATOM 209 O GLU A 16 13.926 2.968 -2.144 1.00 0.91 O ATOM 210 CB GLU A 16 14.202 5.463 -0.096 1.00 0.92 C ATOM 211 CG GLU A 16 13.472 4.860 1.094 1.00 1.48 C ATOM 212 CD GLU A 16 14.228 5.038 2.397 1.00 2.12 C ATOM 213 OE1 GLU A 16 14.069 6.101 3.035 1.00 2.52 O ATOM 214 OE2 GLU A 16 14.978 4.116 2.778 1.00 2.82 O ATOM 0 H GLU A 16 12.077 6.571 -0.667 1.00 0.65 H new ATOM 0 HA GLU A 16 14.161 5.533 -2.236 1.00 0.80 H new ATOM 0 HB2 GLU A 16 15.206 5.043 -0.147 1.00 0.92 H new ATOM 0 HB3 GLU A 16 14.313 6.536 0.061 1.00 0.92 H new ATOM 0 HG2 GLU A 16 12.489 5.322 1.183 1.00 1.48 H new ATOM 0 HG3 GLU A 16 13.310 3.797 0.915 1.00 1.48 H new ATOM 221 N GLY A 17 11.983 3.390 -1.083 1.00 0.71 N ATOM 222 CA GLY A 17 11.497 2.031 -1.173 1.00 0.76 C ATOM 223 C GLY A 17 10.009 2.016 -1.444 1.00 0.67 C ATOM 224 O GLY A 17 9.549 1.423 -2.415 1.00 0.80 O ATOM 0 H GLY A 17 11.351 4.031 -0.604 1.00 0.71 H new ATOM 0 HA2 GLY A 17 12.023 1.503 -1.969 1.00 0.76 H new ATOM 0 HA3 GLY A 17 11.709 1.501 -0.244 1.00 0.76 H new ATOM 228 N ALA A 18 9.257 2.682 -0.577 1.00 0.51 N ATOM 229 CA ALA A 18 7.816 2.778 -0.724 1.00 0.43 C ATOM 230 C ALA A 18 7.374 4.236 -0.849 1.00 0.30 C ATOM 231 O ALA A 18 8.038 5.127 -0.321 1.00 0.26 O ATOM 232 CB ALA A 18 7.126 2.116 0.467 1.00 0.47 C ATOM 0 H ALA A 18 9.628 3.166 0.241 1.00 0.51 H new ATOM 0 HA ALA A 18 7.528 2.259 -1.638 1.00 0.43 H new ATOM 0 HB1 ALA A 18 6.045 2.192 0.350 1.00 0.47 H new ATOM 0 HB2 ALA A 18 7.413 1.066 0.516 1.00 0.47 H new ATOM 0 HB3 ALA A 18 7.427 2.617 1.387 1.00 0.47 H new ATOM 238 N MET A 19 6.269 4.491 -1.572 1.00 0.31 N ATOM 239 CA MET A 19 5.756 5.848 -1.707 1.00 0.28 C ATOM 240 C MET A 19 4.249 5.894 -2.020 1.00 0.30 C ATOM 241 O MET A 19 3.801 6.745 -2.788 1.00 0.46 O ATOM 242 CB MET A 19 6.532 6.581 -2.795 1.00 0.39 C ATOM 243 CG MET A 19 7.071 7.921 -2.344 1.00 0.45 C ATOM 244 SD MET A 19 5.849 9.242 -2.465 1.00 1.37 S ATOM 245 CE MET A 19 6.790 10.635 -1.849 1.00 1.98 C ATOM 0 H MET A 19 5.727 3.780 -2.062 1.00 0.31 H new ATOM 0 HA MET A 19 5.893 6.339 -0.744 1.00 0.28 H new ATOM 0 HB2 MET A 19 7.362 5.955 -3.125 1.00 0.39 H new ATOM 0 HB3 MET A 19 5.883 6.730 -3.658 1.00 0.39 H new ATOM 0 HG2 MET A 19 7.412 7.841 -1.312 1.00 0.45 H new ATOM 0 HG3 MET A 19 7.940 8.180 -2.948 1.00 0.45 H new ATOM 0 HE1 MET A 19 6.167 11.529 -1.863 1.00 1.98 H new ATOM 0 HE2 MET A 19 7.113 10.433 -0.828 1.00 1.98 H new ATOM 0 HE3 MET A 19 7.664 10.792 -2.481 1.00 1.98 H new ATOM 255 N GLU A 20 3.472 4.987 -1.428 1.00 0.25 N ATOM 256 CA GLU A 20 2.021 4.962 -1.630 1.00 0.28 C ATOM 257 C GLU A 20 1.323 4.371 -0.410 1.00 0.45 C ATOM 258 O GLU A 20 1.966 4.177 0.618 1.00 1.02 O ATOM 259 CB GLU A 20 1.657 4.201 -2.901 1.00 0.34 C ATOM 260 CG GLU A 20 2.268 4.787 -4.168 1.00 0.71 C ATOM 261 CD GLU A 20 1.584 4.296 -5.428 1.00 0.94 C ATOM 262 OE1 GLU A 20 0.540 4.871 -5.799 1.00 1.26 O ATOM 263 OE2 GLU A 20 2.090 3.332 -6.040 1.00 1.28 O ATOM 0 H GLU A 20 3.822 4.259 -0.805 1.00 0.25 H new ATOM 0 HA GLU A 20 1.674 5.988 -1.754 1.00 0.28 H new ATOM 0 HB2 GLU A 20 1.981 3.166 -2.798 1.00 0.34 H new ATOM 0 HB3 GLU A 20 0.572 4.186 -3.006 1.00 0.34 H new ATOM 0 HG2 GLU A 20 2.207 5.875 -4.127 1.00 0.71 H new ATOM 0 HG3 GLU A 20 3.326 4.528 -4.209 1.00 0.71 H new ATOM 270 N TYR A 21 0.019 4.070 -0.494 1.00 0.35 N ATOM 271 CA TYR A 21 -0.653 3.559 0.691 1.00 0.51 C ATOM 272 C TYR A 21 -1.867 2.653 0.440 1.00 0.48 C ATOM 273 O TYR A 21 -1.858 1.902 -0.508 1.00 1.11 O ATOM 274 CB TYR A 21 -0.844 4.712 1.676 1.00 1.27 C ATOM 275 CG TYR A 21 -1.806 4.580 2.839 1.00 2.00 C ATOM 276 CD1 TYR A 21 -2.019 3.395 3.545 1.00 2.44 C ATOM 277 CD2 TYR A 21 -2.520 5.701 3.215 1.00 2.50 C ATOM 278 CE1 TYR A 21 -2.917 3.357 4.598 1.00 3.40 C ATOM 279 CE2 TYR A 21 -3.405 5.676 4.255 1.00 3.42 C ATOM 280 CZ TYR A 21 -3.605 4.503 4.953 1.00 3.92 C ATOM 281 OH TYR A 21 -4.494 4.472 6.002 1.00 4.88 O ATOM 0 H TYR A 21 -0.560 4.167 -1.328 1.00 0.35 H new ATOM 0 HA TYR A 21 -0.005 2.823 1.167 1.00 0.51 H new ATOM 0 HB2 TYR A 21 0.136 4.943 2.094 1.00 1.27 H new ATOM 0 HB3 TYR A 21 -1.157 5.581 1.097 1.00 1.27 H new ATOM 0 HD1 TYR A 21 -1.479 2.501 3.268 1.00 2.44 H new ATOM 0 HD2 TYR A 21 -2.374 6.623 2.672 1.00 2.50 H new ATOM 0 HE1 TYR A 21 -3.079 2.437 5.140 1.00 3.40 H new ATOM 0 HE2 TYR A 21 -3.945 6.570 4.529 1.00 3.42 H new ATOM 0 HH TYR A 21 -4.891 5.360 6.120 1.00 4.88 H new ATOM 291 N LEU A 22 -2.989 2.900 1.084 1.00 1.06 N ATOM 292 CA LEU A 22 -4.061 1.930 1.121 1.00 1.46 C ATOM 293 C LEU A 22 -4.897 1.880 -0.112 1.00 1.30 C ATOM 294 O LEU A 22 -4.776 2.705 -1.014 1.00 2.11 O ATOM 295 CB LEU A 22 -4.954 2.192 2.336 1.00 2.80 C ATOM 296 CG LEU A 22 -4.756 1.228 3.506 1.00 3.74 C ATOM 297 CD1 LEU A 22 -5.554 1.689 4.715 1.00 4.52 C ATOM 298 CD2 LEU A 22 -5.166 -0.180 3.103 1.00 4.63 C ATOM 0 H LEU A 22 -3.181 3.765 1.589 1.00 1.06 H new ATOM 0 HA LEU A 22 -3.576 0.957 1.192 1.00 1.46 H new ATOM 0 HB2 LEU A 22 -4.774 3.208 2.688 1.00 2.80 H new ATOM 0 HB3 LEU A 22 -5.996 2.145 2.019 1.00 2.80 H new ATOM 0 HG LEU A 22 -3.700 1.219 3.775 1.00 3.74 H new ATOM 0 HD11 LEU A 22 -5.402 0.992 5.539 1.00 4.52 H new ATOM 0 HD12 LEU A 22 -5.220 2.683 5.014 1.00 4.52 H new ATOM 0 HD13 LEU A 22 -6.613 1.724 4.460 1.00 4.52 H new ATOM 0 HD21 LEU A 22 -5.020 -0.857 3.945 1.00 4.63 H new ATOM 0 HD22 LEU A 22 -6.216 -0.184 2.812 1.00 4.63 H new ATOM 0 HD23 LEU A 22 -4.556 -0.510 2.262 1.00 4.63 H new ATOM 310 N ILE A 23 -5.678 0.808 -0.162 1.00 0.75 N ATOM 311 CA ILE A 23 -6.569 0.535 -1.257 1.00 0.94 C ATOM 312 C ILE A 23 -5.850 0.762 -2.567 1.00 1.15 C ATOM 313 O ILE A 23 -4.623 0.870 -2.590 1.00 2.18 O ATOM 314 CB ILE A 23 -7.879 1.352 -1.146 1.00 1.29 C ATOM 315 CG1 ILE A 23 -7.746 2.767 -1.728 1.00 2.04 C ATOM 316 CG2 ILE A 23 -8.336 1.401 0.311 1.00 1.69 C ATOM 317 CD1 ILE A 23 -8.358 2.933 -3.101 1.00 2.72 C ATOM 0 H ILE A 23 -5.703 0.101 0.572 1.00 0.75 H new ATOM 0 HA ILE A 23 -6.869 -0.512 -1.217 1.00 0.94 H new ATOM 0 HB ILE A 23 -8.635 0.845 -1.746 1.00 1.29 H new ATOM 0 HG12 ILE A 23 -8.216 3.474 -1.045 1.00 2.04 H new ATOM 0 HG13 ILE A 23 -6.689 3.029 -1.780 1.00 2.04 H new ATOM 0 HG21 ILE A 23 -9.258 1.977 0.384 1.00 1.69 H new ATOM 0 HG22 ILE A 23 -8.512 0.387 0.671 1.00 1.69 H new ATOM 0 HG23 ILE A 23 -7.564 1.873 0.919 1.00 1.69 H new ATOM 0 HD11 ILE A 23 -8.221 3.960 -3.439 1.00 2.72 H new ATOM 0 HD12 ILE A 23 -7.872 2.253 -3.801 1.00 2.72 H new ATOM 0 HD13 ILE A 23 -9.423 2.706 -3.055 1.00 2.72 H new ATOM 329 N GLU A 24 -6.578 0.831 -3.658 1.00 0.78 N ATOM 330 CA GLU A 24 -5.939 0.999 -4.940 1.00 0.89 C ATOM 331 C GLU A 24 -5.217 -0.311 -5.308 1.00 0.77 C ATOM 332 O GLU A 24 -4.448 -0.363 -6.268 1.00 1.18 O ATOM 333 CB GLU A 24 -4.961 2.187 -4.895 1.00 1.07 C ATOM 334 CG GLU A 24 -4.922 2.983 -6.185 1.00 1.46 C ATOM 335 CD GLU A 24 -4.494 2.143 -7.374 1.00 1.98 C ATOM 336 OE1 GLU A 24 -3.284 1.856 -7.492 1.00 2.60 O ATOM 337 OE2 GLU A 24 -5.369 1.771 -8.183 1.00 2.41 O ATOM 0 H GLU A 24 -7.596 0.774 -3.684 1.00 0.78 H new ATOM 0 HA GLU A 24 -6.684 1.219 -5.705 1.00 0.89 H new ATOM 0 HB2 GLU A 24 -5.243 2.849 -4.076 1.00 1.07 H new ATOM 0 HB3 GLU A 24 -3.960 1.816 -4.675 1.00 1.07 H new ATOM 0 HG2 GLU A 24 -5.909 3.404 -6.378 1.00 1.46 H new ATOM 0 HG3 GLU A 24 -4.235 3.821 -6.070 1.00 1.46 H new ATOM 344 N TRP A 25 -5.483 -1.371 -4.517 1.00 0.67 N ATOM 345 CA TRP A 25 -4.913 -2.691 -4.734 1.00 0.63 C ATOM 346 C TRP A 25 -5.964 -3.743 -4.379 1.00 0.79 C ATOM 347 O TRP A 25 -7.112 -3.397 -4.101 1.00 1.71 O ATOM 348 CB TRP A 25 -3.605 -2.907 -3.944 1.00 0.56 C ATOM 349 CG TRP A 25 -3.573 -2.431 -2.511 1.00 0.49 C ATOM 350 CD1 TRP A 25 -4.456 -2.705 -1.499 1.00 0.57 C ATOM 351 CD2 TRP A 25 -2.542 -1.627 -1.921 1.00 0.39 C ATOM 352 NE1 TRP A 25 -4.014 -2.123 -0.323 1.00 0.52 N ATOM 353 CE2 TRP A 25 -2.850 -1.468 -0.566 1.00 0.40 C ATOM 354 CE3 TRP A 25 -1.386 -1.028 -2.411 1.00 0.37 C ATOM 355 CZ2 TRP A 25 -2.046 -0.756 0.303 1.00 0.35 C ATOM 356 CZ3 TRP A 25 -0.585 -0.297 -1.545 1.00 0.36 C ATOM 357 CH2 TRP A 25 -0.911 -0.178 -0.196 1.00 0.34 C ATOM 0 H TRP A 25 -6.104 -1.321 -3.709 1.00 0.67 H new ATOM 0 HA TRP A 25 -4.640 -2.785 -5.785 1.00 0.63 H new ATOM 0 HB2 TRP A 25 -3.380 -3.973 -3.950 1.00 0.56 H new ATOM 0 HB3 TRP A 25 -2.799 -2.408 -4.483 1.00 0.56 H new ATOM 0 HD1 TRP A 25 -5.360 -3.287 -1.603 1.00 0.57 H new ATOM 0 HE1 TRP A 25 -4.486 -2.178 0.579 1.00 0.52 H new ATOM 0 HE3 TRP A 25 -1.115 -1.130 -3.452 1.00 0.37 H new ATOM 0 HZ2 TRP A 25 -2.306 -0.658 1.347 1.00 0.35 H new ATOM 0 HZ3 TRP A 25 0.304 0.187 -1.922 1.00 0.36 H new ATOM 0 HH2 TRP A 25 -0.260 0.377 0.464 1.00 0.34 H new ATOM 368 N LYS A 26 -5.592 -5.019 -4.386 1.00 0.63 N ATOM 369 CA LYS A 26 -6.557 -6.076 -4.099 1.00 0.69 C ATOM 370 C LYS A 26 -6.127 -6.935 -2.919 1.00 0.56 C ATOM 371 O LYS A 26 -5.854 -8.126 -3.077 1.00 0.66 O ATOM 372 CB LYS A 26 -6.765 -6.962 -5.330 1.00 0.94 C ATOM 373 CG LYS A 26 -7.508 -6.275 -6.465 1.00 1.45 C ATOM 374 CD LYS A 26 -6.595 -5.362 -7.271 1.00 1.90 C ATOM 375 CE LYS A 26 -5.556 -6.152 -8.048 1.00 2.71 C ATOM 376 NZ LYS A 26 -4.673 -5.263 -8.852 1.00 3.35 N ATOM 0 H LYS A 26 -4.645 -5.344 -4.584 1.00 0.63 H new ATOM 0 HA LYS A 26 -7.496 -5.589 -3.837 1.00 0.69 H new ATOM 0 HB2 LYS A 26 -5.793 -7.295 -5.694 1.00 0.94 H new ATOM 0 HB3 LYS A 26 -7.317 -7.854 -5.034 1.00 0.94 H new ATOM 0 HG2 LYS A 26 -7.941 -7.028 -7.123 1.00 1.45 H new ATOM 0 HG3 LYS A 26 -8.335 -5.694 -6.058 1.00 1.45 H new ATOM 0 HD2 LYS A 26 -7.193 -4.768 -7.962 1.00 1.90 H new ATOM 0 HD3 LYS A 26 -6.095 -4.663 -6.600 1.00 1.90 H new ATOM 0 HE2 LYS A 26 -4.950 -6.736 -7.355 1.00 2.71 H new ATOM 0 HE3 LYS A 26 -6.057 -6.860 -8.708 1.00 2.71 H new ATOM 0 HZ1 LYS A 26 -3.977 -5.839 -9.368 1.00 3.35 H new ATOM 0 HZ2 LYS A 26 -5.248 -4.724 -9.531 1.00 3.35 H new ATOM 0 HZ3 LYS A 26 -4.176 -4.604 -8.220 1.00 3.35 H new ATOM 390 N ASP A 27 -6.073 -6.328 -1.738 1.00 0.49 N ATOM 391 CA ASP A 27 -5.689 -7.048 -0.519 1.00 0.55 C ATOM 392 C ASP A 27 -4.530 -8.019 -0.764 1.00 0.45 C ATOM 393 O ASP A 27 -4.417 -9.041 -0.086 1.00 0.68 O ATOM 394 CB ASP A 27 -6.888 -7.828 0.024 1.00 0.88 C ATOM 395 CG ASP A 27 -7.314 -8.948 -0.904 1.00 1.34 C ATOM 396 OD1 ASP A 27 -6.688 -10.028 -0.862 1.00 1.61 O ATOM 397 OD2 ASP A 27 -8.277 -8.747 -1.674 1.00 2.14 O ATOM 0 H ASP A 27 -6.289 -5.342 -1.594 1.00 0.49 H new ATOM 0 HA ASP A 27 -5.360 -6.304 0.206 1.00 0.55 H new ATOM 0 HB2 ASP A 27 -6.636 -8.244 1.000 1.00 0.88 H new ATOM 0 HB3 ASP A 27 -7.725 -7.146 0.174 1.00 0.88 H new ATOM 402 N GLY A 28 -3.675 -7.700 -1.730 1.00 0.49 N ATOM 403 CA GLY A 28 -2.553 -8.572 -2.044 1.00 0.76 C ATOM 404 C GLY A 28 -1.796 -9.039 -0.816 1.00 0.66 C ATOM 405 O GLY A 28 -1.753 -10.237 -0.538 1.00 0.86 O ATOM 0 H GLY A 28 -3.737 -6.857 -2.301 1.00 0.49 H new ATOM 0 HA2 GLY A 28 -2.919 -9.442 -2.589 1.00 0.76 H new ATOM 0 HA3 GLY A 28 -1.867 -8.045 -2.707 1.00 0.76 H new ATOM 409 N HIS A 29 -1.190 -8.112 -0.070 1.00 0.45 N ATOM 410 CA HIS A 29 -0.443 -8.510 1.121 1.00 0.47 C ATOM 411 C HIS A 29 -0.797 -7.633 2.308 1.00 0.48 C ATOM 412 O HIS A 29 -0.226 -6.577 2.487 1.00 0.56 O ATOM 413 CB HIS A 29 1.087 -8.477 0.876 1.00 0.50 C ATOM 414 CG HIS A 29 1.867 -9.091 1.997 1.00 1.23 C ATOM 415 ND1 HIS A 29 1.969 -10.453 2.188 1.00 2.18 N ATOM 416 CD2 HIS A 29 2.582 -8.520 2.996 1.00 2.05 C ATOM 417 CE1 HIS A 29 2.709 -10.693 3.256 1.00 2.90 C ATOM 418 NE2 HIS A 29 3.093 -9.537 3.764 1.00 2.80 N ATOM 0 H HIS A 29 -1.201 -7.110 -0.262 1.00 0.45 H new ATOM 0 HA HIS A 29 -0.729 -9.537 1.346 1.00 0.47 H new ATOM 0 HB2 HIS A 29 1.314 -9.005 -0.050 1.00 0.50 H new ATOM 0 HB3 HIS A 29 1.407 -7.444 0.740 1.00 0.50 H new ATOM 0 HD2 HIS A 29 2.724 -7.462 3.158 1.00 2.05 H new ATOM 0 HE1 HIS A 29 2.957 -11.669 3.647 1.00 2.90 H new ATOM 0 HE2 HIS A 29 3.675 -9.418 4.593 1.00 2.80 H new ATOM 427 N SER A 30 -1.716 -8.096 3.144 1.00 0.52 N ATOM 428 CA SER A 30 -2.107 -7.345 4.338 1.00 0.59 C ATOM 429 C SER A 30 -2.222 -5.839 4.083 1.00 0.56 C ATOM 430 O SER A 30 -1.195 -5.162 4.084 1.00 0.58 O ATOM 431 CB SER A 30 -1.037 -7.543 5.406 1.00 0.68 C ATOM 432 OG SER A 30 -0.736 -8.917 5.583 1.00 1.46 O ATOM 0 H SER A 30 -2.205 -8.983 3.022 1.00 0.52 H new ATOM 0 HA SER A 30 -3.084 -7.717 4.646 1.00 0.59 H new ATOM 0 HB2 SER A 30 -0.133 -7.004 5.123 1.00 0.68 H new ATOM 0 HB3 SER A 30 -1.379 -7.119 6.350 1.00 0.68 H new ATOM 0 HG SER A 30 -0.046 -9.015 6.272 1.00 1.46 H new ATOM 438 N PRO A 31 -3.451 -5.275 3.882 1.00 0.57 N ATOM 439 CA PRO A 31 -3.655 -3.834 3.672 1.00 0.58 C ATOM 440 C PRO A 31 -2.553 -3.028 4.347 1.00 0.57 C ATOM 441 O PRO A 31 -2.328 -3.167 5.549 1.00 0.79 O ATOM 442 CB PRO A 31 -5.023 -3.592 4.329 1.00 0.63 C ATOM 443 CG PRO A 31 -5.636 -4.957 4.526 1.00 0.64 C ATOM 444 CD PRO A 31 -4.736 -5.957 3.839 1.00 0.59 C ATOM 0 HA PRO A 31 -3.626 -3.531 2.625 1.00 0.58 H new ATOM 0 HB2 PRO A 31 -4.912 -3.073 5.281 1.00 0.63 H new ATOM 0 HB3 PRO A 31 -5.655 -2.968 3.697 1.00 0.63 H new ATOM 0 HG2 PRO A 31 -5.727 -5.188 5.587 1.00 0.64 H new ATOM 0 HG3 PRO A 31 -6.641 -4.991 4.105 1.00 0.64 H new ATOM 0 HD2 PRO A 31 -4.710 -6.912 4.363 1.00 0.59 H new ATOM 0 HD3 PRO A 31 -5.057 -6.162 2.818 1.00 0.59 H new ATOM 452 N SER A 32 -1.869 -2.190 3.587 1.00 0.42 N ATOM 453 CA SER A 32 -0.717 -1.489 4.144 1.00 0.43 C ATOM 454 C SER A 32 -0.492 -0.118 3.538 1.00 0.46 C ATOM 455 O SER A 32 -1.336 0.418 2.833 1.00 0.88 O ATOM 456 CB SER A 32 0.534 -2.325 3.881 1.00 0.42 C ATOM 457 OG SER A 32 1.630 -1.863 4.651 1.00 0.95 O ATOM 0 H SER A 32 -2.079 -1.980 2.611 1.00 0.42 H new ATOM 0 HA SER A 32 -0.915 -1.352 5.207 1.00 0.43 H new ATOM 0 HB2 SER A 32 0.333 -3.370 4.119 1.00 0.42 H new ATOM 0 HB3 SER A 32 0.787 -2.283 2.822 1.00 0.42 H new ATOM 0 HG SER A 32 2.417 -2.416 4.465 1.00 0.95 H new ATOM 463 N TRP A 33 0.672 0.444 3.851 1.00 0.47 N ATOM 464 CA TRP A 33 1.075 1.723 3.302 1.00 0.49 C ATOM 465 C TRP A 33 2.315 1.479 2.451 1.00 0.48 C ATOM 466 O TRP A 33 3.436 1.449 2.958 1.00 0.62 O ATOM 467 CB TRP A 33 1.378 2.700 4.449 1.00 0.62 C ATOM 468 CG TRP A 33 1.611 4.104 3.995 1.00 0.61 C ATOM 469 CD1 TRP A 33 2.604 4.534 3.171 1.00 0.59 C ATOM 470 CD2 TRP A 33 0.842 5.266 4.341 1.00 0.77 C ATOM 471 NE1 TRP A 33 2.487 5.883 2.954 1.00 0.64 N ATOM 472 CE2 TRP A 33 1.414 6.357 3.661 1.00 0.75 C ATOM 473 CE3 TRP A 33 -0.280 5.490 5.146 1.00 1.03 C ATOM 474 CZ2 TRP A 33 0.900 7.648 3.758 1.00 0.94 C ATOM 475 CZ3 TRP A 33 -0.786 6.776 5.240 1.00 1.24 C ATOM 476 CH2 TRP A 33 -0.196 7.839 4.545 1.00 1.18 C ATOM 0 H TRP A 33 1.352 0.026 4.486 1.00 0.47 H new ATOM 0 HA TRP A 33 0.286 2.162 2.692 1.00 0.49 H new ATOM 0 HB2 TRP A 33 0.547 2.688 5.154 1.00 0.62 H new ATOM 0 HB3 TRP A 33 2.258 2.351 4.989 1.00 0.62 H new ATOM 0 HD1 TRP A 33 3.373 3.904 2.749 1.00 0.59 H new ATOM 0 HE1 TRP A 33 3.100 6.443 2.362 1.00 0.64 H new ATOM 0 HE3 TRP A 33 -0.743 4.676 5.684 1.00 1.03 H new ATOM 0 HZ2 TRP A 33 1.355 8.471 3.227 1.00 0.94 H new ATOM 0 HZ3 TRP A 33 -1.650 6.962 5.860 1.00 1.24 H new ATOM 0 HH2 TRP A 33 -0.618 8.829 4.634 1.00 1.18 H new ATOM 487 N VAL A 34 2.101 1.308 1.148 1.00 0.41 N ATOM 488 CA VAL A 34 3.189 1.033 0.228 1.00 0.49 C ATOM 489 C VAL A 34 2.841 1.400 -1.215 1.00 0.50 C ATOM 490 O VAL A 34 1.689 1.643 -1.540 1.00 0.60 O ATOM 491 CB VAL A 34 3.656 -0.457 0.355 1.00 0.63 C ATOM 492 CG1 VAL A 34 3.832 -1.191 -0.991 1.00 1.74 C ATOM 493 CG2 VAL A 34 4.941 -0.485 1.187 1.00 1.72 C ATOM 0 H VAL A 34 1.181 1.356 0.711 1.00 0.41 H new ATOM 0 HA VAL A 34 4.024 1.674 0.509 1.00 0.49 H new ATOM 0 HB VAL A 34 2.861 -1.012 0.853 1.00 0.63 H new ATOM 0 HG11 VAL A 34 4.157 -2.215 -0.807 1.00 1.74 H new ATOM 0 HG12 VAL A 34 2.883 -1.202 -1.526 1.00 1.74 H new ATOM 0 HG13 VAL A 34 4.581 -0.675 -1.592 1.00 1.74 H new ATOM 0 HG21 VAL A 34 5.286 -1.514 1.289 1.00 1.72 H new ATOM 0 HG22 VAL A 34 5.709 0.107 0.690 1.00 1.72 H new ATOM 0 HG23 VAL A 34 4.744 -0.069 2.175 1.00 1.72 H new ATOM 503 N PRO A 35 3.879 1.446 -2.071 1.00 0.53 N ATOM 504 CA PRO A 35 3.785 1.734 -3.515 1.00 0.64 C ATOM 505 C PRO A 35 2.857 0.831 -4.321 1.00 0.74 C ATOM 506 O PRO A 35 3.314 0.019 -5.126 1.00 1.52 O ATOM 507 CB PRO A 35 5.219 1.539 -4.001 1.00 0.69 C ATOM 508 CG PRO A 35 5.905 0.810 -2.908 1.00 0.77 C ATOM 509 CD PRO A 35 5.280 1.334 -1.673 1.00 0.66 C ATOM 0 HA PRO A 35 3.357 2.726 -3.658 1.00 0.64 H new ATOM 0 HB2 PRO A 35 5.246 0.970 -4.931 1.00 0.69 H new ATOM 0 HB3 PRO A 35 5.701 2.496 -4.199 1.00 0.69 H new ATOM 0 HG2 PRO A 35 5.765 -0.267 -2.999 1.00 0.77 H new ATOM 0 HG3 PRO A 35 6.979 0.994 -2.920 1.00 0.77 H new ATOM 0 HD2 PRO A 35 5.412 0.657 -0.829 1.00 0.66 H new ATOM 0 HD3 PRO A 35 5.700 2.296 -1.379 1.00 0.66 H new ATOM 517 N SER A 36 1.561 0.958 -4.109 1.00 0.65 N ATOM 518 CA SER A 36 0.601 0.181 -4.885 1.00 0.73 C ATOM 519 C SER A 36 0.814 -1.306 -4.672 1.00 0.49 C ATOM 520 O SER A 36 0.571 -2.123 -5.560 1.00 0.78 O ATOM 521 CB SER A 36 0.713 0.519 -6.372 1.00 1.09 C ATOM 522 OG SER A 36 0.277 1.842 -6.629 1.00 1.75 O ATOM 0 H SER A 36 1.148 1.582 -3.416 1.00 0.65 H new ATOM 0 HA SER A 36 -0.400 0.441 -4.540 1.00 0.73 H new ATOM 0 HB2 SER A 36 1.747 0.404 -6.697 1.00 1.09 H new ATOM 0 HB3 SER A 36 0.116 -0.183 -6.954 1.00 1.09 H new ATOM 0 HG SER A 36 1.042 2.392 -6.898 1.00 1.75 H new ATOM 528 N SER A 37 1.271 -1.635 -3.481 1.00 0.55 N ATOM 529 CA SER A 37 1.490 -3.005 -3.090 1.00 0.53 C ATOM 530 C SER A 37 1.298 -3.113 -1.574 1.00 0.47 C ATOM 531 O SER A 37 0.288 -2.665 -1.048 1.00 0.64 O ATOM 532 CB SER A 37 2.882 -3.458 -3.538 1.00 0.87 C ATOM 533 OG SER A 37 3.200 -2.925 -4.811 1.00 1.49 O ATOM 0 H SER A 37 1.501 -0.954 -2.757 1.00 0.55 H new ATOM 0 HA SER A 37 0.772 -3.668 -3.573 1.00 0.53 H new ATOM 0 HB2 SER A 37 3.626 -3.137 -2.809 1.00 0.87 H new ATOM 0 HB3 SER A 37 2.920 -4.547 -3.575 1.00 0.87 H new ATOM 0 HG SER A 37 3.838 -3.516 -5.263 1.00 1.49 H new ATOM 539 N TYR A 38 2.224 -3.745 -0.869 1.00 0.34 N ATOM 540 CA TYR A 38 2.138 -3.895 0.583 1.00 0.38 C ATOM 541 C TYR A 38 3.420 -4.538 1.018 1.00 0.51 C ATOM 542 O TYR A 38 3.586 -5.747 0.927 1.00 0.93 O ATOM 543 CB TYR A 38 0.946 -4.742 1.023 1.00 0.53 C ATOM 544 CG TYR A 38 0.014 -5.129 -0.100 1.00 1.58 C ATOM 545 CD1 TYR A 38 0.471 -5.887 -1.165 1.00 2.30 C ATOM 546 CD2 TYR A 38 -1.333 -4.788 -0.059 1.00 2.14 C ATOM 547 CE1 TYR A 38 -0.385 -6.291 -2.169 1.00 3.58 C ATOM 548 CE2 TYR A 38 -2.200 -5.197 -1.053 1.00 3.41 C ATOM 549 CZ TYR A 38 -1.676 -5.731 -2.219 1.00 4.14 C ATOM 550 OH TYR A 38 -2.576 -6.369 -3.103 1.00 5.43 O ATOM 0 H TYR A 38 3.055 -4.168 -1.282 1.00 0.34 H new ATOM 0 HA TYR A 38 1.990 -2.918 1.043 1.00 0.38 H new ATOM 0 HB2 TYR A 38 1.316 -5.649 1.502 1.00 0.53 H new ATOM 0 HB3 TYR A 38 0.381 -4.191 1.775 1.00 0.53 H new ATOM 0 HD1 TYR A 38 1.513 -6.166 -1.210 1.00 2.30 H new ATOM 0 HD2 TYR A 38 -1.707 -4.195 0.762 1.00 2.14 H new ATOM 0 HE1 TYR A 38 -0.072 -7.021 -2.901 1.00 3.58 H new ATOM 0 HE2 TYR A 38 -3.268 -5.102 -0.924 1.00 3.41 H new ATOM 0 HH TYR A 38 -2.404 -6.067 -4.019 1.00 5.43 H new ATOM 560 N ILE A 39 4.298 -3.704 1.506 1.00 0.39 N ATOM 561 CA ILE A 39 5.628 -4.102 1.898 1.00 0.52 C ATOM 562 C ILE A 39 6.115 -3.118 2.929 1.00 0.64 C ATOM 563 O ILE A 39 6.783 -2.132 2.628 1.00 0.95 O ATOM 564 CB ILE A 39 6.567 -4.176 0.647 1.00 0.67 C ATOM 565 CG1 ILE A 39 8.029 -3.743 0.942 1.00 1.10 C ATOM 566 CG2 ILE A 39 5.962 -3.351 -0.468 1.00 0.84 C ATOM 567 CD1 ILE A 39 8.377 -2.311 0.531 1.00 2.10 C ATOM 0 H ILE A 39 4.109 -2.712 1.646 1.00 0.39 H new ATOM 0 HA ILE A 39 5.627 -5.101 2.335 1.00 0.52 H new ATOM 0 HB ILE A 39 6.637 -5.221 0.345 1.00 0.67 H new ATOM 0 HG12 ILE A 39 8.216 -3.853 2.010 1.00 1.10 H new ATOM 0 HG13 ILE A 39 8.705 -4.426 0.428 1.00 1.10 H new ATOM 0 HG21 ILE A 39 6.608 -3.395 -1.345 1.00 0.84 H new ATOM 0 HG22 ILE A 39 4.979 -3.747 -0.721 1.00 0.84 H new ATOM 0 HG23 ILE A 39 5.863 -2.316 -0.142 1.00 0.84 H new ATOM 0 HD11 ILE A 39 9.418 -2.104 0.778 1.00 2.10 H new ATOM 0 HD12 ILE A 39 8.229 -2.194 -0.543 1.00 2.10 H new ATOM 0 HD13 ILE A 39 7.732 -1.613 1.064 1.00 2.10 H new ATOM 579 N ALA A 40 5.728 -3.372 4.145 1.00 0.76 N ATOM 580 CA ALA A 40 6.105 -2.501 5.225 1.00 1.03 C ATOM 581 C ALA A 40 7.617 -2.411 5.367 1.00 1.35 C ATOM 582 O ALA A 40 8.243 -3.202 6.072 1.00 1.64 O ATOM 583 CB ALA A 40 5.458 -2.978 6.498 1.00 1.25 C ATOM 0 H ALA A 40 5.154 -4.171 4.415 1.00 0.76 H new ATOM 0 HA ALA A 40 5.753 -1.493 5.006 1.00 1.03 H new ATOM 0 HB1 ALA A 40 5.742 -2.320 7.319 1.00 1.25 H new ATOM 0 HB2 ALA A 40 4.374 -2.967 6.382 1.00 1.25 H new ATOM 0 HB3 ALA A 40 5.789 -3.993 6.716 1.00 1.25 H new ATOM 589 N ALA A 41 8.190 -1.430 4.678 1.00 1.48 N ATOM 590 CA ALA A 41 9.624 -1.186 4.721 1.00 1.90 C ATOM 591 C ALA A 41 10.422 -2.475 4.560 1.00 2.00 C ATOM 592 O ALA A 41 11.206 -2.847 5.432 1.00 2.50 O ATOM 593 CB ALA A 41 9.979 -0.499 6.025 1.00 2.29 C ATOM 0 H ALA A 41 7.675 -0.786 4.078 1.00 1.48 H new ATOM 0 HA ALA A 41 9.887 -0.539 3.884 1.00 1.90 H new ATOM 0 HB1 ALA A 41 11.053 -0.315 6.059 1.00 2.29 H new ATOM 0 HB2 ALA A 41 9.446 0.450 6.093 1.00 2.29 H new ATOM 0 HB3 ALA A 41 9.693 -1.137 6.862 1.00 2.29 H new ATOM 599 N ASP A 42 10.215 -3.149 3.437 1.00 1.90 N ATOM 600 CA ASP A 42 10.914 -4.402 3.162 1.00 2.32 C ATOM 601 C ASP A 42 11.717 -4.360 1.856 1.00 2.27 C ATOM 602 O ASP A 42 12.644 -5.150 1.685 1.00 3.18 O ATOM 603 CB ASP A 42 9.919 -5.563 3.116 1.00 3.21 C ATOM 604 CG ASP A 42 10.607 -6.908 2.971 1.00 3.97 C ATOM 605 OD1 ASP A 42 11.086 -7.442 3.993 1.00 4.56 O ATOM 606 OD2 ASP A 42 10.668 -7.424 1.836 1.00 4.37 O ATOM 0 H ASP A 42 9.572 -2.853 2.703 1.00 1.90 H new ATOM 0 HA ASP A 42 11.624 -4.550 3.976 1.00 2.32 H new ATOM 0 HB2 ASP A 42 9.320 -5.561 4.026 1.00 3.21 H new ATOM 0 HB3 ASP A 42 9.233 -5.417 2.282 1.00 3.21 H new ATOM 611 N VAL A 43 11.380 -3.445 0.938 1.00 1.54 N ATOM 612 CA VAL A 43 12.093 -3.357 -0.343 1.00 1.95 C ATOM 613 C VAL A 43 11.556 -2.227 -1.224 1.00 1.23 C ATOM 614 O VAL A 43 11.975 -1.079 -1.078 1.00 1.44 O ATOM 615 CB VAL A 43 12.066 -4.686 -1.141 1.00 3.01 C ATOM 616 CG1 VAL A 43 13.310 -5.513 -0.855 1.00 3.64 C ATOM 617 CG2 VAL A 43 10.807 -5.489 -0.841 1.00 3.73 C ATOM 0 H VAL A 43 10.629 -2.764 1.055 1.00 1.54 H new ATOM 0 HA VAL A 43 13.128 -3.140 -0.078 1.00 1.95 H new ATOM 0 HB VAL A 43 12.056 -4.434 -2.201 1.00 3.01 H new ATOM 0 HG11 VAL A 43 13.269 -6.441 -1.426 1.00 3.64 H new ATOM 0 HG12 VAL A 43 14.197 -4.948 -1.143 1.00 3.64 H new ATOM 0 HG13 VAL A 43 13.357 -5.743 0.209 1.00 3.64 H new ATOM 0 HG21 VAL A 43 10.820 -6.414 -1.417 1.00 3.73 H new ATOM 0 HG22 VAL A 43 10.770 -5.724 0.223 1.00 3.73 H new ATOM 0 HG23 VAL A 43 9.929 -4.904 -1.114 1.00 3.73 H new ATOM 627 N VAL A 44 10.629 -2.537 -2.143 1.00 1.17 N ATOM 628 CA VAL A 44 10.088 -1.505 -3.022 1.00 0.79 C ATOM 629 C VAL A 44 9.038 -2.038 -4.002 1.00 1.04 C ATOM 630 O VAL A 44 9.282 -2.979 -4.756 1.00 2.08 O ATOM 631 CB VAL A 44 11.221 -0.823 -3.822 1.00 1.58 C ATOM 632 CG1 VAL A 44 12.051 -1.863 -4.559 1.00 1.95 C ATOM 633 CG2 VAL A 44 10.666 0.209 -4.800 1.00 2.57 C ATOM 0 H VAL A 44 10.250 -3.472 -2.291 1.00 1.17 H new ATOM 0 HA VAL A 44 9.596 -0.784 -2.369 1.00 0.79 H new ATOM 0 HB VAL A 44 11.863 -0.300 -3.114 1.00 1.58 H new ATOM 0 HG11 VAL A 44 12.844 -1.366 -5.117 1.00 1.95 H new ATOM 0 HG12 VAL A 44 12.491 -2.554 -3.840 1.00 1.95 H new ATOM 0 HG13 VAL A 44 11.413 -2.415 -5.249 1.00 1.95 H new ATOM 0 HG21 VAL A 44 11.488 0.671 -5.347 1.00 2.57 H new ATOM 0 HG22 VAL A 44 9.992 -0.281 -5.503 1.00 2.57 H new ATOM 0 HG23 VAL A 44 10.121 0.976 -4.249 1.00 2.57 H new ATOM 643 N SER A 45 7.866 -1.410 -3.964 1.00 0.70 N ATOM 644 CA SER A 45 6.761 -1.733 -4.868 1.00 0.80 C ATOM 645 C SER A 45 6.184 -3.132 -4.658 1.00 0.68 C ATOM 646 O SER A 45 5.404 -3.606 -5.482 1.00 0.88 O ATOM 647 CB SER A 45 7.224 -1.583 -6.317 1.00 0.97 C ATOM 648 OG SER A 45 6.149 -1.773 -7.220 1.00 1.34 O ATOM 0 H SER A 45 7.653 -0.661 -3.305 1.00 0.70 H new ATOM 0 HA SER A 45 5.960 -1.030 -4.641 1.00 0.80 H new ATOM 0 HB2 SER A 45 7.655 -0.592 -6.463 1.00 0.97 H new ATOM 0 HB3 SER A 45 8.011 -2.307 -6.527 1.00 0.97 H new ATOM 0 HG SER A 45 5.525 -2.433 -6.852 1.00 1.34 H new ATOM 654 N GLU A 46 6.574 -3.805 -3.584 1.00 0.58 N ATOM 655 CA GLU A 46 6.047 -5.146 -3.316 1.00 0.55 C ATOM 656 C GLU A 46 6.667 -5.788 -2.077 1.00 0.54 C ATOM 657 O GLU A 46 7.684 -5.325 -1.560 1.00 0.74 O ATOM 658 CB GLU A 46 6.266 -6.052 -4.529 1.00 0.85 C ATOM 659 CG GLU A 46 4.977 -6.468 -5.218 1.00 0.92 C ATOM 660 CD GLU A 46 5.204 -7.481 -6.324 1.00 1.15 C ATOM 661 OE1 GLU A 46 5.518 -7.060 -7.457 1.00 1.60 O ATOM 662 OE2 GLU A 46 5.068 -8.693 -6.056 1.00 1.35 O ATOM 0 H GLU A 46 7.240 -3.458 -2.894 1.00 0.58 H new ATOM 0 HA GLU A 46 4.980 -5.031 -3.123 1.00 0.55 H new ATOM 0 HB2 GLU A 46 6.902 -5.535 -5.248 1.00 0.85 H new ATOM 0 HB3 GLU A 46 6.804 -6.946 -4.212 1.00 0.85 H new ATOM 0 HG2 GLU A 46 4.295 -6.889 -4.480 1.00 0.92 H new ATOM 0 HG3 GLU A 46 4.491 -5.585 -5.634 1.00 0.92 H new ATOM 669 N TYR A 47 6.037 -6.871 -1.620 1.00 0.55 N ATOM 670 CA TYR A 47 6.514 -7.624 -0.462 1.00 0.63 C ATOM 671 C TYR A 47 6.789 -9.075 -0.849 1.00 1.07 C ATOM 672 O TYR A 47 7.950 -9.386 -1.187 1.00 1.68 O ATOM 673 CB TYR A 47 5.503 -7.564 0.696 1.00 0.72 C ATOM 674 CG TYR A 47 5.817 -8.513 1.831 1.00 1.36 C ATOM 675 CD1 TYR A 47 6.620 -8.110 2.889 1.00 2.15 C ATOM 676 CD2 TYR A 47 5.315 -9.809 1.843 1.00 1.87 C ATOM 677 CE1 TYR A 47 6.917 -8.971 3.929 1.00 2.99 C ATOM 678 CE2 TYR A 47 5.607 -10.676 2.880 1.00 2.73 C ATOM 679 CZ TYR A 47 6.408 -10.253 3.919 1.00 3.18 C ATOM 680 OH TYR A 47 6.701 -11.113 4.953 1.00 4.12 O ATOM 681 OXT TYR A 47 5.840 -9.886 -0.812 1.00 1.70 O ATOM 0 H TYR A 47 5.187 -7.248 -2.040 1.00 0.55 H new ATOM 0 HA TYR A 47 7.443 -7.166 -0.123 1.00 0.63 H new ATOM 0 HB2 TYR A 47 5.470 -6.546 1.085 1.00 0.72 H new ATOM 0 HB3 TYR A 47 4.509 -7.790 0.310 1.00 0.72 H new ATOM 0 HD1 TYR A 47 7.020 -7.107 2.900 1.00 2.15 H new ATOM 0 HD2 TYR A 47 4.688 -10.144 1.030 1.00 1.87 H new ATOM 0 HE1 TYR A 47 7.544 -8.642 4.745 1.00 2.99 H new ATOM 0 HE2 TYR A 47 5.209 -11.680 2.876 1.00 2.73 H new ATOM 0 HH TYR A 47 6.264 -11.976 4.794 1.00 4.12 H new