USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 333 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 48 GLN : amide:sc= 0.169! K(o=-3.6!,f=-6.2) USER MOD Set 1.2: A 49 GLN : amide:sc= -3.82! C(o=-3.6!,f=-7.6!) USER MOD Set 2.1: A 37 ASN : amide:sc= -4.35! C(o=-4.3!,f=-7.1!) USER MOD Set 2.2: A 40 SER OG : rot 180:sc= 0.0265 USER MOD Single : A 9 LYS NZ :NH3+ -167:sc= -2.66! (180deg=-3.54!) USER MOD Single : A 16 LYS NZ :NH3+ -165:sc= -0.0317 (180deg=-0.281) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.155 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -166:sc= -0.086 (180deg=-0.41) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.0518 USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 THR OG1 : rot 67:sc= 0.0289 USER MOD Single : A 46 TYR OH : rot 30:sc= -1.11 USER MOD Single : A 47 GLN : amide:sc= -11.7! C(o=-12!,f=-17!) USER MOD Single : A 50 GLN : amide:sc= -3.46! C(o=-3.5!,f=-7.3!) USER MOD ----------------------------------------------------------------- ATOM 65 N VAL A 6 -12.571 14.475 1.988 1.00 0.45 N ATOM 66 CA VAL A 6 -11.914 13.262 1.520 1.00 0.31 C ATOM 67 C VAL A 6 -12.533 12.036 2.190 1.00 0.33 C ATOM 68 O VAL A 6 -12.161 11.675 3.307 1.00 0.55 O ATOM 69 CB VAL A 6 -10.404 13.304 1.821 1.00 0.46 C ATOM 70 CG1 VAL A 6 -9.719 14.350 0.954 1.00 0.90 C ATOM 71 CG2 VAL A 6 -10.166 13.589 3.295 1.00 1.06 C ATOM 0 HA VAL A 6 -12.054 13.197 0.441 1.00 0.31 H new ATOM 0 HB VAL A 6 -9.975 12.330 1.586 1.00 0.46 H new ATOM 0 HG11 VAL A 6 -8.653 14.367 1.179 1.00 0.90 H new ATOM 0 HG12 VAL A 6 -9.864 14.103 -0.098 1.00 0.90 H new ATOM 0 HG13 VAL A 6 -10.149 15.331 1.159 1.00 0.90 H new ATOM 0 HG21 VAL A 6 -9.094 13.616 3.492 1.00 1.06 H new ATOM 0 HG22 VAL A 6 -10.607 14.551 3.555 1.00 1.06 H new ATOM 0 HG23 VAL A 6 -10.626 12.805 3.896 1.00 1.06 H new ATOM 81 N ILE A 7 -13.476 11.392 1.505 1.00 0.27 N ATOM 82 CA ILE A 7 -14.158 10.234 2.068 1.00 0.39 C ATOM 83 C ILE A 7 -14.658 9.293 0.980 1.00 0.46 C ATOM 84 O ILE A 7 -15.863 9.187 0.749 1.00 0.96 O ATOM 85 CB ILE A 7 -15.350 10.666 2.947 1.00 0.68 C ATOM 86 CG1 ILE A 7 -16.254 11.636 2.184 1.00 1.30 C ATOM 87 CG2 ILE A 7 -14.852 11.300 4.236 1.00 1.34 C ATOM 88 CD1 ILE A 7 -17.410 12.162 3.009 1.00 1.92 C ATOM 0 H ILE A 7 -13.782 11.651 0.567 1.00 0.27 H new ATOM 0 HA ILE A 7 -13.427 9.707 2.681 1.00 0.39 H new ATOM 0 HB ILE A 7 -15.934 9.781 3.200 1.00 0.68 H new ATOM 0 HG12 ILE A 7 -15.656 12.477 1.833 1.00 1.30 H new ATOM 0 HG13 ILE A 7 -16.648 11.134 1.300 1.00 1.30 H new ATOM 0 HG21 ILE A 7 -15.704 11.600 4.847 1.00 1.34 H new ATOM 0 HG22 ILE A 7 -14.247 10.579 4.786 1.00 1.34 H new ATOM 0 HG23 ILE A 7 -14.248 12.176 4.001 1.00 1.34 H new ATOM 0 HD11 ILE A 7 -18.008 12.844 2.404 1.00 1.92 H new ATOM 0 HD12 ILE A 7 -18.031 11.329 3.338 1.00 1.92 H new ATOM 0 HD13 ILE A 7 -17.024 12.693 3.879 1.00 1.92 H new ATOM 100 N GLY A 8 -13.738 8.604 0.316 1.00 0.32 N ATOM 101 CA GLY A 8 -14.141 7.687 -0.730 1.00 0.59 C ATOM 102 C GLY A 8 -13.225 6.486 -0.855 1.00 0.39 C ATOM 103 O GLY A 8 -12.067 6.598 -1.251 1.00 0.45 O ATOM 0 H GLY A 8 -12.733 8.663 0.481 1.00 0.32 H new ATOM 0 HA2 GLY A 8 -15.156 7.343 -0.532 1.00 0.59 H new ATOM 0 HA3 GLY A 8 -14.165 8.219 -1.681 1.00 0.59 H new ATOM 107 N LYS A 9 -13.762 5.335 -0.494 1.00 0.38 N ATOM 108 CA LYS A 9 -13.061 4.081 -0.556 1.00 0.33 C ATOM 109 C LYS A 9 -14.057 3.045 -1.042 1.00 0.38 C ATOM 110 O LYS A 9 -15.252 3.339 -1.107 1.00 0.47 O ATOM 111 CB LYS A 9 -12.532 3.729 0.839 1.00 0.47 C ATOM 112 CG LYS A 9 -12.162 4.967 1.664 1.00 0.90 C ATOM 113 CD LYS A 9 -11.277 4.658 2.864 1.00 0.62 C ATOM 114 CE LYS A 9 -11.631 3.332 3.522 1.00 1.13 C ATOM 115 NZ LYS A 9 -11.589 3.422 5.005 1.00 1.60 N ATOM 0 H LYS A 9 -14.716 5.252 -0.144 1.00 0.38 H new ATOM 0 HA LYS A 9 -12.207 4.124 -1.232 1.00 0.33 H new ATOM 0 HB2 LYS A 9 -13.287 3.154 1.374 1.00 0.47 H new ATOM 0 HB3 LYS A 9 -11.655 3.089 0.739 1.00 0.47 H new ATOM 0 HG2 LYS A 9 -11.650 5.682 1.020 1.00 0.90 H new ATOM 0 HG3 LYS A 9 -13.076 5.448 2.012 1.00 0.90 H new ATOM 0 HD2 LYS A 9 -10.234 4.636 2.547 1.00 0.62 H new ATOM 0 HD3 LYS A 9 -11.370 5.460 3.596 1.00 0.62 H new ATOM 0 HE2 LYS A 9 -12.627 3.024 3.205 1.00 1.13 H new ATOM 0 HE3 LYS A 9 -10.937 2.562 3.185 1.00 1.13 H new ATOM 0 HZ1 LYS A 9 -11.617 2.465 5.412 1.00 1.60 H new ATOM 0 HZ2 LYS A 9 -10.713 3.898 5.299 1.00 1.60 H new ATOM 0 HZ3 LYS A 9 -12.409 3.966 5.343 1.00 1.60 H new ATOM 129 N ARG A 10 -13.615 1.850 -1.384 1.00 0.41 N ATOM 130 CA ARG A 10 -14.582 0.861 -1.840 1.00 0.57 C ATOM 131 C ARG A 10 -15.191 0.093 -0.670 1.00 0.63 C ATOM 132 O ARG A 10 -15.958 -0.853 -0.855 1.00 0.82 O ATOM 133 CB ARG A 10 -13.996 -0.100 -2.852 1.00 0.61 C ATOM 134 CG ARG A 10 -14.086 0.406 -4.284 1.00 1.08 C ATOM 135 CD ARG A 10 -13.849 -0.707 -5.291 1.00 1.40 C ATOM 136 NE ARG A 10 -14.015 -0.245 -6.666 1.00 2.08 N ATOM 137 CZ ARG A 10 -14.086 -1.062 -7.711 1.00 2.76 C ATOM 138 NH1 ARG A 10 -14.015 -2.374 -7.536 1.00 3.07 N ATOM 139 NH2 ARG A 10 -14.235 -0.567 -8.932 1.00 3.63 N ATOM 0 H ARG A 10 -12.642 1.546 -1.359 1.00 0.41 H new ATOM 0 HA ARG A 10 -15.374 1.419 -2.339 1.00 0.57 H new ATOM 0 HB2 ARG A 10 -12.951 -0.285 -2.604 1.00 0.61 H new ATOM 0 HB3 ARG A 10 -14.515 -1.056 -2.778 1.00 0.61 H new ATOM 0 HG2 ARG A 10 -15.069 0.846 -4.453 1.00 1.08 H new ATOM 0 HG3 ARG A 10 -13.352 1.197 -4.437 1.00 1.08 H new ATOM 0 HD2 ARG A 10 -12.843 -1.105 -5.161 1.00 1.40 H new ATOM 0 HD3 ARG A 10 -14.543 -1.525 -5.097 1.00 1.40 H new ATOM 0 HE ARG A 10 -14.080 0.759 -6.833 1.00 2.08 H new ATOM 0 HH11 ARG A 10 -13.906 -2.758 -6.597 1.00 3.07 H new ATOM 0 HH12 ARG A 10 -14.070 -2.999 -8.340 1.00 3.07 H new ATOM 0 HH21 ARG A 10 -14.295 0.442 -9.069 1.00 3.63 H new ATOM 0 HH22 ARG A 10 -14.289 -1.195 -9.734 1.00 3.63 H new ATOM 153 N VAL A 11 -14.834 0.519 0.528 1.00 0.56 N ATOM 154 CA VAL A 11 -15.339 -0.066 1.764 1.00 0.69 C ATOM 155 C VAL A 11 -15.322 0.979 2.882 1.00 0.70 C ATOM 156 O VAL A 11 -15.421 2.176 2.613 1.00 0.76 O ATOM 157 CB VAL A 11 -14.541 -1.313 2.185 1.00 0.80 C ATOM 158 CG1 VAL A 11 -15.466 -2.312 2.869 1.00 1.30 C ATOM 159 CG2 VAL A 11 -13.848 -1.968 0.998 1.00 1.06 C ATOM 0 H VAL A 11 -14.180 1.287 0.675 1.00 0.56 H new ATOM 0 HA VAL A 11 -16.365 -0.387 1.581 1.00 0.69 H new ATOM 0 HB VAL A 11 -13.767 -0.995 2.883 1.00 0.80 H new ATOM 0 HG11 VAL A 11 -14.896 -3.193 3.165 1.00 1.30 H new ATOM 0 HG12 VAL A 11 -15.908 -1.852 3.753 1.00 1.30 H new ATOM 0 HG13 VAL A 11 -16.257 -2.607 2.179 1.00 1.30 H new ATOM 0 HG21 VAL A 11 -13.296 -2.844 1.337 1.00 1.06 H new ATOM 0 HG22 VAL A 11 -14.594 -2.271 0.263 1.00 1.06 H new ATOM 0 HG23 VAL A 11 -13.158 -1.258 0.543 1.00 1.06 H new ATOM 169 N GLY A 12 -15.198 0.535 4.125 1.00 0.78 N ATOM 170 CA GLY A 12 -15.197 1.466 5.241 1.00 0.98 C ATOM 171 C GLY A 12 -13.861 1.552 5.951 1.00 0.78 C ATOM 172 O GLY A 12 -12.845 1.074 5.446 1.00 1.06 O ATOM 0 H GLY A 12 -15.098 -0.447 4.382 1.00 0.78 H new ATOM 0 HA2 GLY A 12 -15.472 2.457 4.879 1.00 0.98 H new ATOM 0 HA3 GLY A 12 -15.962 1.165 5.957 1.00 0.98 H new ATOM 176 N ASP A 13 -13.868 2.172 7.128 1.00 0.82 N ATOM 177 CA ASP A 13 -12.659 2.334 7.925 1.00 0.83 C ATOM 178 C ASP A 13 -12.645 1.348 9.084 1.00 0.82 C ATOM 179 O ASP A 13 -12.207 1.671 10.187 1.00 1.06 O ATOM 180 CB ASP A 13 -12.568 3.769 8.452 1.00 1.20 C ATOM 181 CG ASP A 13 -11.213 4.090 9.047 1.00 1.80 C ATOM 182 OD1 ASP A 13 -10.995 3.751 10.228 1.00 2.26 O ATOM 183 OD2 ASP A 13 -10.370 4.674 8.334 1.00 2.47 O ATOM 0 H ASP A 13 -14.705 2.573 7.552 1.00 0.82 H new ATOM 0 HA ASP A 13 -11.796 2.132 7.291 1.00 0.83 H new ATOM 0 HB2 ASP A 13 -12.777 4.464 7.639 1.00 1.20 H new ATOM 0 HB3 ASP A 13 -13.338 3.923 9.208 1.00 1.20 H new ATOM 188 N ASP A 14 -13.134 0.141 8.826 1.00 0.89 N ATOM 189 CA ASP A 14 -13.174 -0.894 9.845 1.00 1.16 C ATOM 190 C ASP A 14 -12.019 -1.880 9.661 1.00 0.89 C ATOM 191 O ASP A 14 -10.920 -1.658 10.169 1.00 1.09 O ATOM 192 CB ASP A 14 -14.527 -1.616 9.814 1.00 1.77 C ATOM 193 CG ASP A 14 -14.558 -2.843 10.708 1.00 2.51 C ATOM 194 OD1 ASP A 14 -14.856 -2.693 11.912 1.00 2.64 O ATOM 195 OD2 ASP A 14 -14.281 -3.951 10.204 1.00 3.29 O ATOM 0 H ASP A 14 -13.507 -0.142 7.920 1.00 0.89 H new ATOM 0 HA ASP A 14 -13.058 -0.426 10.823 1.00 1.16 H new ATOM 0 HB2 ASP A 14 -15.310 -0.925 10.126 1.00 1.77 H new ATOM 0 HB3 ASP A 14 -14.753 -1.912 8.790 1.00 1.77 H new ATOM 200 N GLY A 15 -12.267 -2.968 8.935 1.00 0.88 N ATOM 201 CA GLY A 15 -11.230 -3.955 8.712 1.00 1.20 C ATOM 202 C GLY A 15 -11.415 -4.715 7.414 1.00 1.08 C ATOM 203 O GLY A 15 -11.361 -5.944 7.399 1.00 1.44 O ATOM 0 H GLY A 15 -13.165 -3.181 8.500 1.00 0.88 H new ATOM 0 HA2 GLY A 15 -10.259 -3.460 8.703 1.00 1.20 H new ATOM 0 HA3 GLY A 15 -11.221 -4.660 9.543 1.00 1.20 H new ATOM 207 N LYS A 16 -11.634 -3.993 6.320 1.00 0.67 N ATOM 208 CA LYS A 16 -11.834 -4.635 5.029 1.00 0.55 C ATOM 209 C LYS A 16 -12.062 -3.613 3.919 1.00 0.43 C ATOM 210 O LYS A 16 -13.172 -3.462 3.428 1.00 0.44 O ATOM 211 CB LYS A 16 -13.023 -5.595 5.099 1.00 0.64 C ATOM 212 CG LYS A 16 -14.286 -4.952 5.648 1.00 1.62 C ATOM 213 CD LYS A 16 -15.456 -5.923 5.637 1.00 1.99 C ATOM 214 CE LYS A 16 -16.708 -5.290 6.220 1.00 2.62 C ATOM 215 NZ LYS A 16 -16.521 -4.899 7.644 1.00 3.40 N ATOM 0 H LYS A 16 -11.677 -2.974 6.302 1.00 0.67 H new ATOM 0 HA LYS A 16 -10.926 -5.191 4.793 1.00 0.55 H new ATOM 0 HB2 LYS A 16 -13.226 -5.983 4.101 1.00 0.64 H new ATOM 0 HB3 LYS A 16 -12.756 -6.447 5.724 1.00 0.64 H new ATOM 0 HG2 LYS A 16 -14.107 -4.608 6.667 1.00 1.62 H new ATOM 0 HG3 LYS A 16 -14.536 -4.073 5.054 1.00 1.62 H new ATOM 0 HD2 LYS A 16 -15.652 -6.247 4.615 1.00 1.99 H new ATOM 0 HD3 LYS A 16 -15.197 -6.814 6.209 1.00 1.99 H new ATOM 0 HE2 LYS A 16 -16.977 -4.411 5.634 1.00 2.62 H new ATOM 0 HE3 LYS A 16 -17.539 -5.991 6.142 1.00 2.62 H new ATOM 0 HZ1 LYS A 16 -17.448 -4.711 8.077 1.00 3.40 H new ATOM 0 HZ2 LYS A 16 -16.049 -5.671 8.157 1.00 3.40 H new ATOM 0 HZ3 LYS A 16 -15.935 -4.041 7.694 1.00 3.40 H new ATOM 229 N THR A 17 -10.997 -2.933 3.522 1.00 0.36 N ATOM 230 CA THR A 17 -11.066 -1.937 2.459 1.00 0.27 C ATOM 231 C THR A 17 -10.895 -2.588 1.094 1.00 0.26 C ATOM 232 O THR A 17 -10.671 -3.794 0.997 1.00 0.33 O ATOM 233 CB THR A 17 -9.977 -0.875 2.623 1.00 0.26 C ATOM 234 OG1 THR A 17 -10.160 0.156 1.653 1.00 0.28 O ATOM 235 CG2 THR A 17 -8.591 -1.492 2.479 1.00 0.32 C ATOM 0 H THR A 17 -10.067 -3.053 3.923 1.00 0.36 H new ATOM 0 HA THR A 17 -12.047 -1.468 2.527 1.00 0.27 H new ATOM 0 HB THR A 17 -10.056 -0.448 3.623 1.00 0.26 H new ATOM 0 HG1 THR A 17 -9.462 0.835 1.762 1.00 0.28 H new ATOM 0 HG21 THR A 17 -7.834 -0.717 2.599 1.00 0.32 H new ATOM 0 HG22 THR A 17 -8.452 -2.257 3.243 1.00 0.32 H new ATOM 0 HG23 THR A 17 -8.494 -1.943 1.492 1.00 0.32 H new ATOM 243 N ILE A 18 -11.004 -1.786 0.039 1.00 0.22 N ATOM 244 CA ILE A 18 -10.875 -2.313 -1.307 1.00 0.26 C ATOM 245 C ILE A 18 -10.207 -1.333 -2.271 1.00 0.19 C ATOM 246 O ILE A 18 -9.217 -1.683 -2.914 1.00 0.20 O ATOM 247 CB ILE A 18 -12.259 -2.749 -1.855 1.00 0.40 C ATOM 248 CG1 ILE A 18 -12.726 -4.014 -1.135 1.00 0.50 C ATOM 249 CG2 ILE A 18 -12.229 -2.996 -3.363 1.00 0.46 C ATOM 250 CD1 ILE A 18 -11.949 -5.253 -1.527 1.00 1.17 C ATOM 0 H ILE A 18 -11.179 -0.783 0.092 1.00 0.22 H new ATOM 0 HA ILE A 18 -10.221 -3.182 -1.239 1.00 0.26 H new ATOM 0 HB ILE A 18 -12.958 -1.933 -1.668 1.00 0.40 H new ATOM 0 HG12 ILE A 18 -12.637 -3.864 -0.059 1.00 0.50 H new ATOM 0 HG13 ILE A 18 -13.783 -4.175 -1.348 1.00 0.50 H new ATOM 0 HG21 ILE A 18 -13.220 -3.299 -3.702 1.00 0.46 H new ATOM 0 HG22 ILE A 18 -11.934 -2.080 -3.876 1.00 0.46 H new ATOM 0 HG23 ILE A 18 -11.511 -3.785 -3.588 1.00 0.46 H new ATOM 0 HD11 ILE A 18 -12.334 -6.113 -0.978 1.00 1.17 H new ATOM 0 HD12 ILE A 18 -12.058 -5.428 -2.597 1.00 1.17 H new ATOM 0 HD13 ILE A 18 -10.895 -5.112 -1.288 1.00 1.17 H new ATOM 262 N GLU A 19 -10.726 -0.116 -2.384 1.00 0.17 N ATOM 263 CA GLU A 19 -10.149 0.819 -3.339 1.00 0.15 C ATOM 264 C GLU A 19 -10.359 2.275 -2.964 1.00 0.17 C ATOM 265 O GLU A 19 -11.277 2.622 -2.239 1.00 0.29 O ATOM 266 CB GLU A 19 -10.688 0.559 -4.735 1.00 0.23 C ATOM 267 CG GLU A 19 -9.654 0.755 -5.833 1.00 0.78 C ATOM 268 CD GLU A 19 -8.458 -0.164 -5.680 1.00 1.29 C ATOM 269 OE1 GLU A 19 -7.499 0.219 -4.978 1.00 1.92 O ATOM 270 OE2 GLU A 19 -8.482 -1.269 -6.262 1.00 1.76 O ATOM 0 H GLU A 19 -11.518 0.237 -1.846 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.073 0.643 -3.320 1.00 0.15 H new ATOM 0 HB2 GLU A 19 -11.069 -0.461 -4.784 1.00 0.23 H new ATOM 0 HB3 GLU A 19 -11.532 1.224 -4.919 1.00 0.23 H new ATOM 0 HG2 GLU A 19 -10.121 0.579 -6.802 1.00 0.78 H new ATOM 0 HG3 GLU A 19 -9.315 1.791 -5.826 1.00 0.78 H new ATOM 277 N TYR A 20 -9.495 3.096 -3.544 1.00 0.13 N ATOM 278 CA TYR A 20 -9.440 4.550 -3.323 1.00 0.13 C ATOM 279 C TYR A 20 -10.377 5.413 -4.177 1.00 0.13 C ATOM 280 O TYR A 20 -10.563 5.186 -5.371 1.00 0.17 O ATOM 281 CB TYR A 20 -8.000 5.037 -3.525 1.00 0.14 C ATOM 282 CG TYR A 20 -7.344 4.646 -4.854 1.00 0.17 C ATOM 283 CD1 TYR A 20 -8.080 3.970 -5.816 1.00 0.20 C ATOM 284 CD2 TYR A 20 -6.011 4.933 -5.146 1.00 0.40 C ATOM 285 CE1 TYR A 20 -7.520 3.596 -7.022 1.00 0.20 C ATOM 286 CE2 TYR A 20 -5.445 4.564 -6.353 1.00 0.47 C ATOM 287 CZ TYR A 20 -6.100 3.971 -7.257 1.00 0.31 C ATOM 288 OH TYR A 20 -5.646 3.530 -8.489 1.00 0.38 O ATOM 0 H TYR A 20 -8.788 2.768 -4.202 1.00 0.13 H new ATOM 0 HA TYR A 20 -9.794 4.681 -2.301 1.00 0.13 H new ATOM 0 HB2 TYR A 20 -7.989 6.124 -3.442 1.00 0.14 H new ATOM 0 HB3 TYR A 20 -7.388 4.649 -2.711 1.00 0.14 H new ATOM 0 HD1 TYR A 20 -9.114 3.731 -5.618 1.00 0.20 H new ATOM 0 HD2 TYR A 20 -5.409 5.453 -4.416 1.00 0.40 H new ATOM 0 HE1 TYR A 20 -8.089 3.054 -7.763 1.00 0.20 H new ATOM 0 HE2 TYR A 20 -4.404 4.791 -6.530 1.00 0.47 H new ATOM 0 HH TYR A 20 -4.710 3.796 -8.607 1.00 0.38 H new ATOM 298 N LEU A 21 -10.963 6.423 -3.513 1.00 0.13 N ATOM 299 CA LEU A 21 -11.839 7.394 -4.153 1.00 0.15 C ATOM 300 C LEU A 21 -11.786 8.721 -3.381 1.00 0.18 C ATOM 301 O LEU A 21 -12.214 8.788 -2.234 1.00 0.25 O ATOM 302 CB LEU A 21 -13.280 6.873 -4.216 1.00 0.20 C ATOM 303 CG LEU A 21 -13.450 5.490 -4.850 1.00 0.80 C ATOM 304 CD1 LEU A 21 -13.223 4.393 -3.820 1.00 1.67 C ATOM 305 CD2 LEU A 21 -14.833 5.359 -5.468 1.00 1.26 C ATOM 0 H LEU A 21 -10.836 6.582 -2.513 1.00 0.13 H new ATOM 0 HA LEU A 21 -11.495 7.556 -5.175 1.00 0.15 H new ATOM 0 HB2 LEU A 21 -13.682 6.842 -3.203 1.00 0.20 H new ATOM 0 HB3 LEU A 21 -13.883 7.588 -4.776 1.00 0.20 H new ATOM 0 HG LEU A 21 -12.704 5.379 -5.637 1.00 0.80 H new ATOM 0 HD11 LEU A 21 -13.349 3.419 -4.292 1.00 1.67 H new ATOM 0 HD12 LEU A 21 -12.213 4.474 -3.419 1.00 1.67 H new ATOM 0 HD13 LEU A 21 -13.945 4.499 -3.010 1.00 1.67 H new ATOM 0 HD21 LEU A 21 -14.940 4.371 -5.915 1.00 1.26 H new ATOM 0 HD22 LEU A 21 -15.591 5.492 -4.696 1.00 1.26 H new ATOM 0 HD23 LEU A 21 -14.962 6.121 -6.237 1.00 1.26 H new ATOM 317 N VAL A 22 -11.241 9.773 -3.986 1.00 0.18 N ATOM 318 CA VAL A 22 -11.172 11.069 -3.307 1.00 0.23 C ATOM 319 C VAL A 22 -12.316 11.970 -3.789 1.00 0.27 C ATOM 320 O VAL A 22 -12.666 11.964 -4.969 1.00 0.51 O ATOM 321 CB VAL A 22 -9.789 11.768 -3.511 1.00 0.25 C ATOM 322 CG1 VAL A 22 -9.886 13.296 -3.505 1.00 0.59 C ATOM 323 CG2 VAL A 22 -8.817 11.325 -2.432 1.00 0.55 C ATOM 0 H VAL A 22 -10.847 9.759 -4.927 1.00 0.18 H new ATOM 0 HA VAL A 22 -11.280 10.893 -2.237 1.00 0.23 H new ATOM 0 HB VAL A 22 -9.430 11.466 -4.495 1.00 0.25 H new ATOM 0 HG11 VAL A 22 -8.894 13.724 -3.651 1.00 0.59 H new ATOM 0 HG12 VAL A 22 -10.544 13.622 -4.311 1.00 0.59 H new ATOM 0 HG13 VAL A 22 -10.289 13.631 -2.549 1.00 0.59 H new ATOM 0 HG21 VAL A 22 -7.856 11.818 -2.583 1.00 0.55 H new ATOM 0 HG22 VAL A 22 -9.213 11.594 -1.453 1.00 0.55 H new ATOM 0 HG23 VAL A 22 -8.683 10.245 -2.484 1.00 0.55 H new ATOM 333 N LYS A 23 -12.892 12.739 -2.871 1.00 0.37 N ATOM 334 CA LYS A 23 -13.981 13.650 -3.211 1.00 0.43 C ATOM 335 C LYS A 23 -13.866 14.950 -2.429 1.00 0.50 C ATOM 336 O LYS A 23 -14.138 14.994 -1.229 1.00 0.69 O ATOM 337 CB LYS A 23 -15.340 13.002 -2.942 1.00 0.52 C ATOM 338 CG LYS A 23 -15.632 11.804 -3.829 1.00 0.58 C ATOM 339 CD LYS A 23 -15.182 10.509 -3.178 1.00 1.00 C ATOM 340 CE LYS A 23 -15.407 9.323 -4.098 1.00 1.90 C ATOM 341 NZ LYS A 23 -16.802 9.280 -4.616 1.00 1.88 N ATOM 0 H LYS A 23 -12.624 12.750 -1.887 1.00 0.37 H new ATOM 0 HA LYS A 23 -13.904 13.873 -4.275 1.00 0.43 H new ATOM 0 HB2 LYS A 23 -15.383 12.689 -1.899 1.00 0.52 H new ATOM 0 HB3 LYS A 23 -16.122 13.747 -3.084 1.00 0.52 H new ATOM 0 HG2 LYS A 23 -16.701 11.756 -4.037 1.00 0.58 H new ATOM 0 HG3 LYS A 23 -15.126 11.927 -4.787 1.00 0.58 H new ATOM 0 HD2 LYS A 23 -14.125 10.577 -2.920 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -15.728 10.359 -2.247 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -14.710 9.375 -4.935 1.00 1.90 H new ATOM 0 HE3 LYS A 23 -15.191 8.400 -3.560 1.00 1.90 H new ATOM 0 HZ1 LYS A 23 -16.987 8.348 -5.039 1.00 1.88 H new ATOM 0 HZ2 LYS A 23 -17.468 9.443 -3.834 1.00 1.88 H new ATOM 0 HZ3 LYS A 23 -16.927 10.019 -5.337 1.00 1.88 H new ATOM 355 N TRP A 24 -13.465 16.008 -3.120 1.00 0.52 N ATOM 356 CA TRP A 24 -13.306 17.314 -2.497 1.00 0.60 C ATOM 357 C TRP A 24 -14.656 17.896 -2.089 1.00 0.73 C ATOM 358 O TRP A 24 -15.704 17.320 -2.381 1.00 1.03 O ATOM 359 CB TRP A 24 -12.590 18.258 -3.458 1.00 0.74 C ATOM 360 CG TRP A 24 -11.190 17.821 -3.711 1.00 0.73 C ATOM 361 CD1 TRP A 24 -10.593 17.596 -4.917 1.00 0.80 C ATOM 362 CD2 TRP A 24 -10.218 17.524 -2.714 1.00 0.75 C ATOM 363 NE1 TRP A 24 -9.297 17.180 -4.724 1.00 0.88 N ATOM 364 CE2 TRP A 24 -9.045 17.129 -3.378 1.00 0.86 C ATOM 365 CE3 TRP A 24 -10.231 17.558 -1.318 1.00 0.73 C ATOM 366 CZ2 TRP A 24 -7.894 16.766 -2.689 1.00 0.99 C ATOM 367 CZ3 TRP A 24 -9.090 17.199 -0.637 1.00 0.84 C ATOM 368 CH2 TRP A 24 -7.938 16.808 -1.322 1.00 0.98 C ATOM 0 H TRP A 24 -13.243 15.987 -4.115 1.00 0.52 H new ATOM 0 HA TRP A 24 -12.707 17.196 -1.594 1.00 0.60 H new ATOM 0 HB2 TRP A 24 -13.135 18.301 -4.401 1.00 0.74 H new ATOM 0 HB3 TRP A 24 -12.588 19.267 -3.045 1.00 0.74 H new ATOM 0 HD1 TRP A 24 -11.067 17.725 -5.879 1.00 0.80 H new ATOM 0 HE1 TRP A 24 -8.632 16.947 -5.462 1.00 0.88 H new ATOM 0 HE3 TRP A 24 -11.119 17.860 -0.783 1.00 0.73 H new ATOM 0 HZ2 TRP A 24 -6.999 16.462 -3.212 1.00 0.99 H new ATOM 0 HZ3 TRP A 24 -9.086 17.220 0.443 1.00 0.84 H new ATOM 0 HH2 TRP A 24 -7.059 16.532 -0.759 1.00 0.98 H new ATOM 433 N ASP A 29 -15.120 13.303 -7.588 1.00 0.58 N ATOM 434 CA ASP A 29 -14.071 12.455 -8.145 1.00 0.43 C ATOM 435 C ASP A 29 -12.859 13.282 -8.562 1.00 0.38 C ATOM 436 O ASP A 29 -12.718 13.649 -9.729 1.00 0.52 O ATOM 437 CB ASP A 29 -14.606 11.670 -9.342 1.00 0.61 C ATOM 438 CG ASP A 29 -13.550 10.782 -9.970 1.00 1.33 C ATOM 439 OD1 ASP A 29 -13.419 9.617 -9.537 1.00 1.36 O ATOM 440 OD2 ASP A 29 -12.851 11.252 -10.893 1.00 2.22 O ATOM 0 HA ASP A 29 -13.756 11.756 -7.370 1.00 0.43 H new ATOM 0 HB2 ASP A 29 -15.449 11.057 -9.023 1.00 0.61 H new ATOM 0 HB3 ASP A 29 -14.983 12.367 -10.091 1.00 0.61 H new ATOM 445 N ALA A 30 -11.985 13.571 -7.602 1.00 0.32 N ATOM 446 CA ALA A 30 -10.782 14.351 -7.872 1.00 0.35 C ATOM 447 C ALA A 30 -9.589 13.450 -8.102 1.00 0.37 C ATOM 448 O ALA A 30 -8.929 13.500 -9.139 1.00 0.71 O ATOM 449 CB ALA A 30 -10.509 15.313 -6.727 1.00 0.40 C ATOM 0 H ALA A 30 -12.088 13.277 -6.631 1.00 0.32 H new ATOM 0 HA ALA A 30 -10.948 14.927 -8.782 1.00 0.35 H new ATOM 0 HB1 ALA A 30 -9.609 15.888 -6.942 1.00 0.40 H new ATOM 0 HB2 ALA A 30 -11.354 15.991 -6.612 1.00 0.40 H new ATOM 0 HB3 ALA A 30 -10.368 14.750 -5.804 1.00 0.40 H new ATOM 455 N THR A 31 -9.337 12.633 -7.115 1.00 0.31 N ATOM 456 CA THR A 31 -8.232 11.682 -7.146 1.00 0.29 C ATOM 457 C THR A 31 -8.636 10.382 -6.428 1.00 0.20 C ATOM 458 O THR A 31 -9.640 9.772 -6.798 1.00 0.19 O ATOM 459 CB THR A 31 -6.959 12.299 -6.527 1.00 0.38 C ATOM 460 OG1 THR A 31 -6.784 13.637 -7.008 1.00 1.31 O ATOM 461 CG2 THR A 31 -5.730 11.471 -6.877 1.00 1.25 C ATOM 0 H THR A 31 -9.889 12.599 -6.258 1.00 0.31 H new ATOM 0 HA THR A 31 -8.003 11.440 -8.184 1.00 0.29 H new ATOM 0 HB THR A 31 -7.077 12.309 -5.443 1.00 0.38 H new ATOM 0 HG1 THR A 31 -5.976 14.024 -6.611 1.00 1.31 H new ATOM 0 HG21 THR A 31 -4.846 11.925 -6.430 1.00 1.25 H new ATOM 0 HG22 THR A 31 -5.852 10.459 -6.492 1.00 1.25 H new ATOM 0 HG23 THR A 31 -5.611 11.436 -7.960 1.00 1.25 H new ATOM 469 N TRP A 32 -7.879 9.941 -5.411 1.00 0.18 N ATOM 470 CA TRP A 32 -8.232 8.724 -4.694 1.00 0.16 C ATOM 471 C TRP A 32 -7.731 8.771 -3.253 1.00 0.21 C ATOM 472 O TRP A 32 -6.694 9.370 -2.972 1.00 0.29 O ATOM 473 CB TRP A 32 -7.638 7.511 -5.388 1.00 0.17 C ATOM 474 CG TRP A 32 -7.373 7.699 -6.855 1.00 0.22 C ATOM 475 CD1 TRP A 32 -6.194 8.066 -7.437 1.00 0.29 C ATOM 476 CD2 TRP A 32 -8.314 7.532 -7.921 1.00 0.27 C ATOM 477 NE1 TRP A 32 -6.344 8.134 -8.802 1.00 0.35 N ATOM 478 CE2 TRP A 32 -7.636 7.811 -9.122 1.00 0.34 C ATOM 479 CE3 TRP A 32 -9.663 7.171 -7.974 1.00 0.31 C ATOM 480 CZ2 TRP A 32 -8.265 7.740 -10.364 1.00 0.42 C ATOM 481 CZ3 TRP A 32 -10.285 7.102 -9.206 1.00 0.40 C ATOM 482 CH2 TRP A 32 -9.586 7.385 -10.386 1.00 0.44 C ATOM 0 H TRP A 32 -7.034 10.405 -5.077 1.00 0.18 H new ATOM 0 HA TRP A 32 -9.319 8.647 -4.688 1.00 0.16 H new ATOM 0 HB2 TRP A 32 -6.703 7.247 -4.894 1.00 0.17 H new ATOM 0 HB3 TRP A 32 -8.315 6.667 -5.259 1.00 0.17 H new ATOM 0 HD1 TRP A 32 -5.278 8.273 -6.904 1.00 0.29 H new ATOM 0 HE1 TRP A 32 -5.613 8.384 -9.468 1.00 0.35 H new ATOM 0 HE3 TRP A 32 -10.209 6.950 -7.069 1.00 0.31 H new ATOM 0 HZ2 TRP A 32 -7.729 7.957 -11.276 1.00 0.42 H new ATOM 0 HZ3 TRP A 32 -11.328 6.825 -9.260 1.00 0.40 H new ATOM 0 HH2 TRP A 32 -10.101 7.322 -11.333 1.00 0.44 H new ATOM 493 N GLU A 33 -8.469 8.141 -2.332 1.00 0.20 N ATOM 494 CA GLU A 33 -8.064 8.126 -0.934 1.00 0.26 C ATOM 495 C GLU A 33 -7.271 6.838 -0.607 1.00 0.26 C ATOM 496 O GLU A 33 -6.041 6.861 -0.659 1.00 0.30 O ATOM 497 CB GLU A 33 -9.268 8.319 -0.009 1.00 0.30 C ATOM 498 CG GLU A 33 -9.622 9.771 0.259 1.00 0.47 C ATOM 499 CD GLU A 33 -10.379 9.942 1.558 1.00 0.93 C ATOM 500 OE1 GLU A 33 -11.582 9.616 1.591 1.00 1.98 O ATOM 501 OE2 GLU A 33 -9.767 10.406 2.543 1.00 1.06 O ATOM 0 H GLU A 33 -9.337 7.643 -2.531 1.00 0.20 H new ATOM 0 HA GLU A 33 -7.395 8.969 -0.759 1.00 0.26 H new ATOM 0 HB2 GLU A 33 -10.133 7.821 -0.448 1.00 0.30 H new ATOM 0 HB3 GLU A 33 -9.065 7.825 0.941 1.00 0.30 H new ATOM 0 HG2 GLU A 33 -8.709 10.366 0.291 1.00 0.47 H new ATOM 0 HG3 GLU A 33 -10.224 10.155 -0.564 1.00 0.47 H new ATOM 508 N PRO A 34 -7.944 5.703 -0.262 1.00 0.25 N ATOM 509 CA PRO A 34 -7.292 4.421 0.040 1.00 0.28 C ATOM 510 C PRO A 34 -5.900 4.222 -0.605 1.00 0.30 C ATOM 511 O PRO A 34 -4.915 4.695 -0.059 1.00 0.60 O ATOM 512 CB PRO A 34 -8.348 3.445 -0.473 1.00 0.30 C ATOM 513 CG PRO A 34 -9.619 4.068 -0.033 1.00 0.28 C ATOM 514 CD PRO A 34 -9.403 5.559 -0.080 1.00 0.24 C ATOM 0 HA PRO A 34 -7.033 4.306 1.093 1.00 0.28 H new ATOM 0 HB2 PRO A 34 -8.305 3.337 -1.557 1.00 0.30 H new ATOM 0 HB3 PRO A 34 -8.218 2.450 -0.048 1.00 0.30 H new ATOM 0 HG2 PRO A 34 -10.441 3.774 -0.685 1.00 0.28 H new ATOM 0 HG3 PRO A 34 -9.881 3.745 0.975 1.00 0.28 H new ATOM 0 HD2 PRO A 34 -9.955 6.017 -0.901 1.00 0.24 H new ATOM 0 HD3 PRO A 34 -9.740 6.040 0.838 1.00 0.24 H new ATOM 522 N GLN A 35 -5.782 3.519 -1.735 1.00 0.28 N ATOM 523 CA GLN A 35 -4.470 3.297 -2.362 1.00 0.26 C ATOM 524 C GLN A 35 -3.833 4.586 -2.905 1.00 0.23 C ATOM 525 O GLN A 35 -3.398 4.629 -4.057 1.00 0.26 O ATOM 526 CB GLN A 35 -4.600 2.272 -3.491 1.00 0.40 C ATOM 527 CG GLN A 35 -3.265 1.768 -4.020 1.00 0.84 C ATOM 528 CD GLN A 35 -3.423 0.694 -5.079 1.00 1.32 C ATOM 529 OE1 GLN A 35 -3.489 -0.495 -4.768 1.00 2.07 O ATOM 530 NE2 GLN A 35 -3.483 1.110 -6.339 1.00 1.84 N ATOM 0 H GLN A 35 -6.567 3.097 -2.232 1.00 0.28 H new ATOM 0 HA GLN A 35 -3.809 2.921 -1.581 1.00 0.26 H new ATOM 0 HB2 GLN A 35 -5.182 1.423 -3.133 1.00 0.40 H new ATOM 0 HB3 GLN A 35 -5.160 2.719 -4.312 1.00 0.40 H new ATOM 0 HG2 GLN A 35 -2.705 2.605 -4.438 1.00 0.84 H new ATOM 0 HG3 GLN A 35 -2.677 1.372 -3.192 1.00 0.84 H new ATOM 0 HE21 GLN A 35 -3.424 2.106 -6.551 1.00 1.84 H new ATOM 0 HE22 GLN A 35 -3.588 0.433 -7.095 1.00 1.84 H new ATOM 539 N ASP A 36 -3.779 5.632 -2.085 1.00 0.25 N ATOM 540 CA ASP A 36 -3.208 6.908 -2.484 1.00 0.29 C ATOM 541 C ASP A 36 -2.703 7.651 -1.250 1.00 0.34 C ATOM 542 O ASP A 36 -3.469 8.333 -0.594 1.00 0.51 O ATOM 543 CB ASP A 36 -4.261 7.749 -3.218 1.00 0.34 C ATOM 544 CG ASP A 36 -3.965 7.879 -4.699 1.00 0.53 C ATOM 545 OD1 ASP A 36 -4.207 6.902 -5.438 1.00 0.83 O ATOM 546 OD2 ASP A 36 -3.496 8.956 -5.120 1.00 0.83 O ATOM 0 H ASP A 36 -4.130 5.616 -1.127 1.00 0.25 H new ATOM 0 HA ASP A 36 -2.371 6.732 -3.160 1.00 0.29 H new ATOM 0 HB2 ASP A 36 -5.243 7.295 -3.085 1.00 0.34 H new ATOM 0 HB3 ASP A 36 -4.306 8.742 -2.770 1.00 0.34 H new ATOM 551 N ASN A 37 -1.417 7.549 -0.941 1.00 0.29 N ATOM 552 CA ASN A 37 -0.882 8.216 0.248 1.00 0.34 C ATOM 553 C ASN A 37 -0.415 9.641 -0.051 1.00 0.48 C ATOM 554 O ASN A 37 0.570 10.118 0.510 1.00 0.58 O ATOM 555 CB ASN A 37 0.253 7.388 0.857 1.00 0.34 C ATOM 556 CG ASN A 37 0.839 8.011 2.109 1.00 0.67 C ATOM 557 OD1 ASN A 37 0.270 7.904 3.196 1.00 1.41 O ATOM 558 ND2 ASN A 37 1.995 8.652 1.968 1.00 1.45 N ATOM 0 H ASN A 37 -0.732 7.022 -1.483 1.00 0.29 H new ATOM 0 HA ASN A 37 -1.692 8.292 0.973 1.00 0.34 H new ATOM 0 HB2 ASN A 37 -0.119 6.392 1.095 1.00 0.34 H new ATOM 0 HB3 ASN A 37 1.043 7.265 0.116 1.00 0.34 H new ATOM 0 HD21 ASN A 37 2.444 9.078 2.779 1.00 1.45 H new ATOM 0 HD22 ASN A 37 2.433 8.718 1.049 1.00 1.45 H new ATOM 565 N VAL A 38 -1.131 10.317 -0.939 1.00 0.54 N ATOM 566 CA VAL A 38 -0.812 11.698 -1.280 1.00 0.71 C ATOM 567 C VAL A 38 -1.278 12.629 -0.163 1.00 0.76 C ATOM 568 O VAL A 38 -2.434 12.569 0.258 1.00 1.43 O ATOM 569 CB VAL A 38 -1.472 12.119 -2.606 1.00 0.94 C ATOM 570 CG1 VAL A 38 -2.987 12.023 -2.502 1.00 1.55 C ATOM 571 CG2 VAL A 38 -1.043 13.527 -2.992 1.00 1.64 C ATOM 0 H VAL A 38 -1.935 9.933 -1.436 1.00 0.54 H new ATOM 0 HA VAL A 38 0.269 11.771 -1.398 1.00 0.71 H new ATOM 0 HB VAL A 38 -1.142 11.437 -3.389 1.00 0.94 H new ATOM 0 HG11 VAL A 38 -3.436 12.324 -3.448 1.00 1.55 H new ATOM 0 HG12 VAL A 38 -3.272 10.995 -2.276 1.00 1.55 H new ATOM 0 HG13 VAL A 38 -3.340 12.680 -1.707 1.00 1.55 H new ATOM 0 HG21 VAL A 38 -1.519 13.808 -3.931 1.00 1.64 H new ATOM 0 HG22 VAL A 38 -1.342 14.226 -2.211 1.00 1.64 H new ATOM 0 HG23 VAL A 38 0.040 13.558 -3.111 1.00 1.64 H new ATOM 581 N ASP A 39 -0.361 13.477 0.318 1.00 0.68 N ATOM 582 CA ASP A 39 -0.632 14.433 1.408 1.00 0.69 C ATOM 583 C ASP A 39 -0.274 13.827 2.763 1.00 0.71 C ATOM 584 O ASP A 39 0.169 14.521 3.677 1.00 1.42 O ATOM 585 CB ASP A 39 -2.088 14.912 1.406 1.00 0.74 C ATOM 586 CG ASP A 39 -2.291 16.145 2.265 1.00 1.27 C ATOM 587 OD1 ASP A 39 -2.539 15.988 3.479 1.00 2.06 O ATOM 588 OD2 ASP A 39 -2.201 17.266 1.724 1.00 1.35 O ATOM 0 H ASP A 39 0.594 13.523 -0.036 1.00 0.68 H new ATOM 0 HA ASP A 39 0.000 15.304 1.233 1.00 0.69 H new ATOM 0 HB2 ASP A 39 -2.395 15.130 0.383 1.00 0.74 H new ATOM 0 HB3 ASP A 39 -2.732 14.110 1.767 1.00 0.74 H new ATOM 593 N SER A 40 -0.474 12.525 2.867 1.00 0.43 N ATOM 594 CA SER A 40 -0.156 11.767 4.073 1.00 0.32 C ATOM 595 C SER A 40 -0.934 12.231 5.303 1.00 0.26 C ATOM 596 O SER A 40 -0.612 11.834 6.423 1.00 0.31 O ATOM 597 CB SER A 40 1.345 11.840 4.355 1.00 0.41 C ATOM 598 OG SER A 40 2.096 11.314 3.274 1.00 1.39 O ATOM 0 H SER A 40 -0.864 11.957 2.115 1.00 0.43 H new ATOM 0 HA SER A 40 -0.457 10.737 3.880 1.00 0.32 H new ATOM 0 HB2 SER A 40 1.634 12.876 4.532 1.00 0.41 H new ATOM 0 HB3 SER A 40 1.574 11.285 5.265 1.00 0.41 H new ATOM 0 HG SER A 40 3.052 11.374 3.480 1.00 1.39 H new ATOM 604 N THR A 41 -1.954 13.060 5.111 1.00 0.25 N ATOM 605 CA THR A 41 -2.744 13.544 6.240 1.00 0.26 C ATOM 606 C THR A 41 -4.213 13.166 6.103 1.00 0.24 C ATOM 607 O THR A 41 -4.732 12.371 6.882 1.00 0.27 O ATOM 608 CB THR A 41 -2.631 15.071 6.399 1.00 0.37 C ATOM 609 OG1 THR A 41 -1.252 15.456 6.481 1.00 1.39 O ATOM 610 CG2 THR A 41 -3.367 15.538 7.648 1.00 1.35 C ATOM 0 H THR A 41 -2.251 13.407 4.199 1.00 0.25 H new ATOM 0 HA THR A 41 -2.335 13.062 7.128 1.00 0.26 H new ATOM 0 HB THR A 41 -3.087 15.540 5.527 1.00 0.37 H new ATOM 0 HG1 THR A 41 -0.811 15.279 5.624 1.00 1.39 H new ATOM 0 HG21 THR A 41 -3.275 16.620 7.742 1.00 1.35 H new ATOM 0 HG22 THR A 41 -4.421 15.269 7.571 1.00 1.35 H new ATOM 0 HG23 THR A 41 -2.933 15.060 8.526 1.00 1.35 H new ATOM 618 N LEU A 42 -4.877 13.743 5.113 1.00 0.29 N ATOM 619 CA LEU A 42 -6.291 13.476 4.885 1.00 0.32 C ATOM 620 C LEU A 42 -6.512 12.124 4.234 1.00 0.26 C ATOM 621 O LEU A 42 -7.557 11.506 4.432 1.00 0.29 O ATOM 622 CB LEU A 42 -6.904 14.582 4.024 1.00 0.46 C ATOM 623 CG LEU A 42 -7.076 15.931 4.724 1.00 0.95 C ATOM 624 CD1 LEU A 42 -7.987 15.791 5.934 1.00 1.83 C ATOM 625 CD2 LEU A 42 -5.724 16.494 5.135 1.00 1.60 C ATOM 0 H LEU A 42 -4.460 14.400 4.454 1.00 0.29 H new ATOM 0 HA LEU A 42 -6.784 13.459 5.857 1.00 0.32 H new ATOM 0 HB2 LEU A 42 -6.277 14.725 3.144 1.00 0.46 H new ATOM 0 HB3 LEU A 42 -7.879 14.247 3.670 1.00 0.46 H new ATOM 0 HG LEU A 42 -7.539 16.626 4.024 1.00 0.95 H new ATOM 0 HD11 LEU A 42 -8.098 16.760 6.420 1.00 1.83 H new ATOM 0 HD12 LEU A 42 -8.965 15.431 5.614 1.00 1.83 H new ATOM 0 HD13 LEU A 42 -7.552 15.081 6.637 1.00 1.83 H new ATOM 0 HD21 LEU A 42 -5.865 17.454 5.632 1.00 1.60 H new ATOM 0 HD22 LEU A 42 -5.234 15.801 5.818 1.00 1.60 H new ATOM 0 HD23 LEU A 42 -5.103 16.631 4.250 1.00 1.60 H new ATOM 637 N VAL A 43 -5.547 11.658 3.459 1.00 0.25 N ATOM 638 CA VAL A 43 -5.698 10.371 2.808 1.00 0.27 C ATOM 639 C VAL A 43 -5.136 9.246 3.659 1.00 0.24 C ATOM 640 O VAL A 43 -5.849 8.306 3.985 1.00 0.29 O ATOM 641 CB VAL A 43 -5.045 10.331 1.429 1.00 0.36 C ATOM 642 CG1 VAL A 43 -5.566 9.122 0.685 1.00 0.53 C ATOM 643 CG2 VAL A 43 -5.323 11.613 0.656 1.00 0.49 C ATOM 0 H VAL A 43 -4.669 12.141 3.269 1.00 0.25 H new ATOM 0 HA VAL A 43 -6.771 10.228 2.682 1.00 0.27 H new ATOM 0 HB VAL A 43 -3.963 10.253 1.538 1.00 0.36 H new ATOM 0 HG11 VAL A 43 -5.109 9.078 -0.304 1.00 0.53 H new ATOM 0 HG12 VAL A 43 -5.317 8.218 1.240 1.00 0.53 H new ATOM 0 HG13 VAL A 43 -6.648 9.197 0.581 1.00 0.53 H new ATOM 0 HG21 VAL A 43 -4.846 11.558 -0.323 1.00 0.49 H new ATOM 0 HG22 VAL A 43 -6.399 11.736 0.530 1.00 0.49 H new ATOM 0 HG23 VAL A 43 -4.923 12.464 1.207 1.00 0.49 H new ATOM 653 N LEU A 44 -3.841 9.335 3.977 1.00 0.20 N ATOM 654 CA LEU A 44 -3.147 8.345 4.815 1.00 0.22 C ATOM 655 C LEU A 44 -4.075 7.677 5.836 1.00 0.25 C ATOM 656 O LEU A 44 -3.887 6.514 6.177 1.00 0.38 O ATOM 657 CB LEU A 44 -1.980 9.006 5.546 1.00 0.23 C ATOM 658 CG LEU A 44 -1.240 8.111 6.540 1.00 0.37 C ATOM 659 CD1 LEU A 44 -0.218 7.243 5.819 1.00 1.13 C ATOM 660 CD2 LEU A 44 -0.564 8.951 7.612 1.00 1.29 C ATOM 0 H LEU A 44 -3.240 10.097 3.661 1.00 0.20 H new ATOM 0 HA LEU A 44 -2.783 7.565 4.146 1.00 0.22 H new ATOM 0 HB2 LEU A 44 -1.266 9.366 4.805 1.00 0.23 H new ATOM 0 HB3 LEU A 44 -2.355 9.880 6.079 1.00 0.23 H new ATOM 0 HG LEU A 44 -1.967 7.458 7.022 1.00 0.37 H new ATOM 0 HD11 LEU A 44 0.299 6.613 6.542 1.00 1.13 H new ATOM 0 HD12 LEU A 44 -0.726 6.614 5.088 1.00 1.13 H new ATOM 0 HD13 LEU A 44 0.506 7.880 5.310 1.00 1.13 H new ATOM 0 HD21 LEU A 44 -0.042 8.297 8.311 1.00 1.29 H new ATOM 0 HD22 LEU A 44 0.151 9.629 7.146 1.00 1.29 H new ATOM 0 HD23 LEU A 44 -1.316 9.530 8.149 1.00 1.29 H new ATOM 672 N LEU A 45 -5.049 8.425 6.346 1.00 0.22 N ATOM 673 CA LEU A 45 -6.009 7.870 7.294 1.00 0.27 C ATOM 674 C LEU A 45 -6.937 6.915 6.565 1.00 0.25 C ATOM 675 O LEU A 45 -7.059 5.750 6.938 1.00 0.29 O ATOM 676 CB LEU A 45 -6.801 8.989 7.965 1.00 0.32 C ATOM 677 CG LEU A 45 -5.951 10.087 8.602 1.00 0.34 C ATOM 678 CD1 LEU A 45 -6.833 11.198 9.146 1.00 0.43 C ATOM 679 CD2 LEU A 45 -5.074 9.510 9.706 1.00 0.37 C ATOM 0 H LEU A 45 -5.194 9.409 6.121 1.00 0.22 H new ATOM 0 HA LEU A 45 -5.477 7.324 8.073 1.00 0.27 H new ATOM 0 HB2 LEU A 45 -7.459 9.443 7.224 1.00 0.32 H new ATOM 0 HB3 LEU A 45 -7.439 8.552 8.733 1.00 0.32 H new ATOM 0 HG LEU A 45 -5.303 10.510 7.834 1.00 0.34 H new ATOM 0 HD11 LEU A 45 -6.209 11.971 9.596 1.00 0.43 H new ATOM 0 HD12 LEU A 45 -7.417 11.630 8.333 1.00 0.43 H new ATOM 0 HD13 LEU A 45 -7.507 10.791 9.900 1.00 0.43 H new ATOM 0 HD21 LEU A 45 -4.475 10.306 10.149 1.00 0.37 H new ATOM 0 HD22 LEU A 45 -5.704 9.060 10.473 1.00 0.37 H new ATOM 0 HD23 LEU A 45 -4.414 8.750 9.287 1.00 0.37 H new ATOM 691 N TYR A 46 -7.594 7.412 5.527 1.00 0.28 N ATOM 692 CA TYR A 46 -8.460 6.566 4.713 1.00 0.27 C ATOM 693 C TYR A 46 -7.602 5.549 3.953 1.00 0.23 C ATOM 694 O TYR A 46 -8.099 4.547 3.447 1.00 0.24 O ATOM 695 CB TYR A 46 -9.297 7.418 3.751 1.00 0.30 C ATOM 696 CG TYR A 46 -10.247 8.368 4.457 1.00 0.39 C ATOM 697 CD1 TYR A 46 -9.784 9.533 5.058 1.00 0.59 C ATOM 698 CD2 TYR A 46 -11.609 8.097 4.525 1.00 0.73 C ATOM 699 CE1 TYR A 46 -10.646 10.396 5.705 1.00 0.69 C ATOM 700 CE2 TYR A 46 -12.477 8.957 5.171 1.00 0.81 C ATOM 701 CZ TYR A 46 -11.990 10.105 5.759 1.00 0.63 C ATOM 702 OH TYR A 46 -12.852 10.961 6.404 1.00 0.76 O ATOM 0 H TYR A 46 -7.546 8.386 5.229 1.00 0.28 H new ATOM 0 HA TYR A 46 -9.154 6.027 5.358 1.00 0.27 H new ATOM 0 HB2 TYR A 46 -8.628 7.994 3.112 1.00 0.30 H new ATOM 0 HB3 TYR A 46 -9.871 6.759 3.100 1.00 0.30 H new ATOM 0 HD1 TYR A 46 -8.730 9.767 5.018 1.00 0.59 H new ATOM 0 HD2 TYR A 46 -11.995 7.199 4.065 1.00 0.73 H new ATOM 0 HE1 TYR A 46 -10.267 11.296 6.167 1.00 0.69 H new ATOM 0 HE2 TYR A 46 -13.532 8.731 5.215 1.00 0.81 H new ATOM 0 HH TYR A 46 -12.509 11.877 6.343 1.00 0.76 H new ATOM 712 N GLN A 47 -6.310 5.855 3.853 1.00 0.23 N ATOM 713 CA GLN A 47 -5.338 4.991 3.228 1.00 0.22 C ATOM 714 C GLN A 47 -4.704 4.095 4.269 1.00 0.23 C ATOM 715 O GLN A 47 -3.982 3.167 3.931 1.00 0.23 O ATOM 716 CB GLN A 47 -4.321 5.840 2.461 1.00 0.32 C ATOM 717 CG GLN A 47 -2.932 5.255 2.217 1.00 0.32 C ATOM 718 CD GLN A 47 -2.119 4.987 3.476 1.00 0.48 C ATOM 719 OE1 GLN A 47 -2.415 5.510 4.546 1.00 1.12 O ATOM 720 NE2 GLN A 47 -1.079 4.173 3.345 1.00 1.11 N ATOM 0 H GLN A 47 -5.914 6.724 4.212 1.00 0.23 H new ATOM 0 HA GLN A 47 -5.818 4.334 2.502 1.00 0.22 H new ATOM 0 HB2 GLN A 47 -4.755 6.084 1.491 1.00 0.32 H new ATOM 0 HB3 GLN A 47 -4.197 6.779 3.000 1.00 0.32 H new ATOM 0 HG2 GLN A 47 -3.039 4.321 1.665 1.00 0.32 H new ATOM 0 HG3 GLN A 47 -2.372 5.939 1.579 1.00 0.32 H new ATOM 0 HE21 GLN A 47 -0.867 3.759 2.437 1.00 1.11 H new ATOM 0 HE22 GLN A 47 -0.492 3.962 4.152 1.00 1.11 H new ATOM 729 N GLN A 48 -4.962 4.354 5.562 1.00 0.27 N ATOM 730 CA GLN A 48 -4.453 3.453 6.601 1.00 0.30 C ATOM 731 C GLN A 48 -4.911 2.063 6.177 1.00 0.26 C ATOM 732 O GLN A 48 -4.262 1.043 6.417 1.00 0.28 O ATOM 733 CB GLN A 48 -4.991 3.828 7.992 1.00 0.35 C ATOM 734 CG GLN A 48 -6.412 3.351 8.267 1.00 0.35 C ATOM 735 CD GLN A 48 -6.977 3.923 9.551 1.00 0.61 C ATOM 736 OE1 GLN A 48 -6.244 4.198 10.501 1.00 1.28 O ATOM 737 NE2 GLN A 48 -8.289 4.101 9.585 1.00 1.42 N ATOM 0 H GLN A 48 -5.501 5.151 5.902 1.00 0.27 H new ATOM 0 HA GLN A 48 -3.368 3.512 6.690 1.00 0.30 H new ATOM 0 HB2 GLN A 48 -4.328 3.410 8.749 1.00 0.35 H new ATOM 0 HB3 GLN A 48 -4.957 4.912 8.101 1.00 0.35 H new ATOM 0 HG2 GLN A 48 -7.055 3.634 7.433 1.00 0.35 H new ATOM 0 HG3 GLN A 48 -6.422 2.262 8.322 1.00 0.35 H new ATOM 0 HE21 GLN A 48 -8.858 3.859 8.774 1.00 1.42 H new ATOM 0 HE22 GLN A 48 -8.731 4.480 10.423 1.00 1.42 H new ATOM 746 N GLN A 49 -6.077 2.094 5.528 1.00 0.23 N ATOM 747 CA GLN A 49 -6.671 0.958 4.905 1.00 0.21 C ATOM 748 C GLN A 49 -5.688 0.420 3.878 1.00 0.20 C ATOM 749 O GLN A 49 -5.300 -0.748 3.912 1.00 0.25 O ATOM 750 CB GLN A 49 -7.951 1.409 4.193 1.00 0.22 C ATOM 751 CG GLN A 49 -8.977 2.138 5.057 1.00 0.30 C ATOM 752 CD GLN A 49 -8.900 1.806 6.540 1.00 0.49 C ATOM 753 OE1 GLN A 49 -9.006 2.690 7.390 1.00 1.19 O ATOM 754 NE2 GLN A 49 -8.756 0.524 6.860 1.00 1.37 N ATOM 0 H GLN A 49 -6.632 2.944 5.431 1.00 0.23 H new ATOM 0 HA GLN A 49 -6.909 0.188 5.639 1.00 0.21 H new ATOM 0 HB2 GLN A 49 -7.672 2.062 3.366 1.00 0.22 H new ATOM 0 HB3 GLN A 49 -8.430 0.531 3.758 1.00 0.22 H new ATOM 0 HG2 GLN A 49 -8.843 3.212 4.930 1.00 0.30 H new ATOM 0 HG3 GLN A 49 -9.976 1.897 4.695 1.00 0.30 H new ATOM 0 HE21 GLN A 49 -8.671 -0.179 6.125 1.00 1.37 H new ATOM 0 HE22 GLN A 49 -8.730 0.243 7.840 1.00 1.37 H new ATOM 763 N GLN A 50 -5.292 1.303 2.958 1.00 0.19 N ATOM 764 CA GLN A 50 -4.359 0.938 1.900 1.00 0.25 C ATOM 765 C GLN A 50 -2.896 1.222 2.212 1.00 0.36 C ATOM 766 O GLN A 50 -2.484 2.371 2.302 1.00 0.49 O ATOM 767 CB GLN A 50 -4.758 1.594 0.604 1.00 0.24 C ATOM 768 CG GLN A 50 -6.191 1.266 0.301 1.00 0.21 C ATOM 769 CD GLN A 50 -6.381 -0.195 -0.069 1.00 0.25 C ATOM 770 OE1 GLN A 50 -6.554 -1.051 0.797 1.00 0.92 O ATOM 771 NE2 GLN A 50 -6.348 -0.487 -1.363 1.00 1.06 N ATOM 0 H GLN A 50 -5.605 2.273 2.928 1.00 0.19 H new ATOM 0 HA GLN A 50 -4.428 -0.146 1.812 1.00 0.25 H new ATOM 0 HB2 GLN A 50 -4.628 2.674 0.675 1.00 0.24 H new ATOM 0 HB3 GLN A 50 -4.115 1.248 -0.205 1.00 0.24 H new ATOM 0 HG2 GLN A 50 -6.807 1.502 1.169 1.00 0.21 H new ATOM 0 HG3 GLN A 50 -6.540 1.895 -0.518 1.00 0.21 H new ATOM 0 HE21 GLN A 50 -6.202 0.253 -2.049 1.00 1.06 H new ATOM 0 HE22 GLN A 50 -6.469 -1.452 -1.671 1.00 1.06 H new ATOM 780 N PRO A 51 -2.065 0.173 2.331 1.00 0.64 N ATOM 781 CA PRO A 51 -0.635 0.347 2.585 1.00 0.78 C ATOM 782 C PRO A 51 0.000 1.322 1.587 1.00 0.62 C ATOM 783 O PRO A 51 1.106 1.806 1.811 1.00 1.00 O ATOM 784 CB PRO A 51 -0.067 -1.061 2.402 1.00 1.17 C ATOM 785 CG PRO A 51 -1.210 -1.966 2.710 1.00 1.36 C ATOM 786 CD PRO A 51 -2.443 -1.248 2.237 1.00 0.98 C ATOM 0 HA PRO A 51 -0.435 0.768 3.570 1.00 0.78 H new ATOM 0 HB2 PRO A 51 0.297 -1.213 1.386 1.00 1.17 H new ATOM 0 HB3 PRO A 51 0.773 -1.240 3.072 1.00 1.17 H new ATOM 0 HG2 PRO A 51 -1.097 -2.924 2.203 1.00 1.36 H new ATOM 0 HG3 PRO A 51 -1.266 -2.175 3.778 1.00 1.36 H new ATOM 0 HD2 PRO A 51 -2.705 -1.528 1.217 1.00 0.98 H new ATOM 0 HD3 PRO A 51 -3.306 -1.477 2.862 1.00 0.98 H new