USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 319 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 40 GLN : amide:sc= -3.42! C(o=-11!,f=-8!) USER MOD Set 1.2: A 42 GLN : amide:sc= -7.22! K(o=-11!,f=-8) USER MOD Set 2.1: A 33 TYR OH : rot -40:sc= 1.16 USER MOD Set 2.2: A 35 HIS : no HD1:sc= -0.607! C(o=0.56!,f=-6.1!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 54:sc= 0.11 USER MOD Single : A 20 ASN : amide:sc= -3.69 K(o=-3.7,f=-0.81) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 158:sc= 0.178 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= -1.77! USER MOD Single : A 41 THR OG1 : rot -102:sc= 0.586 USER MOD Single : A 47 THR OG1 : rot -19:sc= 0.0982 USER MOD ----------------------------------------------------------------- ATOM 43 N PRO A 12 9.734 4.925 -4.621 1.00 2.61 N ATOM 44 CA PRO A 12 9.768 3.755 -3.733 1.00 2.24 C ATOM 45 C PRO A 12 9.881 2.408 -4.434 1.00 1.99 C ATOM 46 O PRO A 12 9.573 2.260 -5.618 1.00 2.18 O ATOM 47 CB PRO A 12 8.443 3.849 -2.996 1.00 2.29 C ATOM 48 CG PRO A 12 7.568 4.566 -3.935 1.00 2.48 C ATOM 49 CD PRO A 12 8.431 5.598 -4.557 1.00 2.84 C ATOM 0 HA PRO A 12 10.658 3.784 -3.105 1.00 2.24 H new ATOM 0 HB2 PRO A 12 8.048 2.862 -2.756 1.00 2.29 H new ATOM 0 HB3 PRO A 12 8.547 4.388 -2.055 1.00 2.29 H new ATOM 0 HG2 PRO A 12 7.158 3.890 -4.686 1.00 2.48 H new ATOM 0 HG3 PRO A 12 6.722 5.019 -3.418 1.00 2.48 H new ATOM 0 HD2 PRO A 12 8.073 5.884 -5.546 1.00 2.84 H new ATOM 0 HD3 PRO A 12 8.473 6.507 -3.958 1.00 2.84 H new ATOM 57 N LYS A 13 10.339 1.438 -3.662 1.00 1.96 N ATOM 58 CA LYS A 13 10.441 0.056 -4.078 1.00 2.02 C ATOM 59 C LYS A 13 9.525 -0.783 -3.204 1.00 1.82 C ATOM 60 O LYS A 13 9.080 -0.324 -2.157 1.00 1.71 O ATOM 61 CB LYS A 13 11.879 -0.444 -3.952 1.00 2.45 C ATOM 62 CG LYS A 13 12.865 0.270 -4.860 1.00 2.63 C ATOM 63 CD LYS A 13 14.298 -0.098 -4.518 1.00 3.03 C ATOM 64 CE LYS A 13 14.687 0.411 -3.139 1.00 3.46 C ATOM 65 NZ LYS A 13 16.105 0.113 -2.812 1.00 3.80 N ATOM 0 H LYS A 13 10.657 1.597 -2.706 1.00 1.96 H new ATOM 0 HA LYS A 13 10.145 -0.027 -5.124 1.00 2.02 H new ATOM 0 HB2 LYS A 13 12.204 -0.328 -2.918 1.00 2.45 H new ATOM 0 HB3 LYS A 13 11.902 -1.511 -4.175 1.00 2.45 H new ATOM 0 HG2 LYS A 13 12.659 0.011 -5.899 1.00 2.63 H new ATOM 0 HG3 LYS A 13 12.732 1.348 -4.768 1.00 2.63 H new ATOM 0 HD2 LYS A 13 14.416 -1.181 -4.554 1.00 3.03 H new ATOM 0 HD3 LYS A 13 14.971 0.321 -5.266 1.00 3.03 H new ATOM 0 HE2 LYS A 13 14.523 1.488 -3.091 1.00 3.46 H new ATOM 0 HE3 LYS A 13 14.039 -0.044 -2.389 1.00 3.46 H new ATOM 0 HZ1 LYS A 13 16.327 0.478 -1.864 1.00 3.80 H new ATOM 0 HZ2 LYS A 13 16.257 -0.916 -2.832 1.00 3.80 H new ATOM 0 HZ3 LYS A 13 16.726 0.568 -3.511 1.00 3.80 H new ATOM 79 N THR A 14 9.243 -1.995 -3.633 1.00 2.04 N ATOM 80 CA THR A 14 8.311 -2.861 -2.928 1.00 1.99 C ATOM 81 C THR A 14 9.012 -3.585 -1.792 1.00 1.71 C ATOM 82 O THR A 14 9.336 -4.776 -1.872 1.00 1.89 O ATOM 83 CB THR A 14 7.653 -3.870 -3.883 1.00 2.44 C ATOM 84 OG1 THR A 14 8.659 -4.517 -4.680 1.00 2.91 O ATOM 85 CG2 THR A 14 6.653 -3.173 -4.790 1.00 2.87 C ATOM 0 H THR A 14 9.648 -2.409 -4.473 1.00 2.04 H new ATOM 0 HA THR A 14 7.524 -2.233 -2.510 1.00 1.99 H new ATOM 0 HB THR A 14 7.126 -4.616 -3.288 1.00 2.44 H new ATOM 0 HG1 THR A 14 9.338 -4.911 -4.093 1.00 2.91 H new ATOM 0 HG21 THR A 14 6.198 -3.903 -5.459 1.00 2.87 H new ATOM 0 HG22 THR A 14 5.878 -2.703 -4.184 1.00 2.87 H new ATOM 0 HG23 THR A 14 7.165 -2.412 -5.379 1.00 2.87 H new ATOM 93 N ILE A 15 9.248 -2.835 -0.737 1.00 1.40 N ATOM 94 CA ILE A 15 10.024 -3.278 0.392 1.00 1.21 C ATOM 95 C ILE A 15 9.118 -3.860 1.459 1.00 1.04 C ATOM 96 O ILE A 15 8.212 -3.189 1.952 1.00 1.10 O ATOM 97 CB ILE A 15 10.797 -2.078 0.944 1.00 1.26 C ATOM 98 CG1 ILE A 15 11.292 -1.248 -0.242 1.00 1.45 C ATOM 99 CG2 ILE A 15 11.955 -2.535 1.821 1.00 1.42 C ATOM 100 CD1 ILE A 15 11.926 0.072 0.143 1.00 1.64 C ATOM 0 H ILE A 15 8.897 -1.882 -0.642 1.00 1.40 H new ATOM 0 HA ILE A 15 10.720 -4.058 0.083 1.00 1.21 H new ATOM 0 HB ILE A 15 10.147 -1.470 1.573 1.00 1.26 H new ATOM 0 HG12 ILE A 15 12.017 -1.836 -0.804 1.00 1.45 H new ATOM 0 HG13 ILE A 15 10.453 -1.054 -0.910 1.00 1.45 H new ATOM 0 HG21 ILE A 15 12.489 -1.664 2.201 1.00 1.42 H new ATOM 0 HG22 ILE A 15 11.570 -3.118 2.657 1.00 1.42 H new ATOM 0 HG23 ILE A 15 12.636 -3.150 1.233 1.00 1.42 H new ATOM 0 HD11 ILE A 15 12.249 0.597 -0.756 1.00 1.64 H new ATOM 0 HD12 ILE A 15 11.199 0.683 0.678 1.00 1.64 H new ATOM 0 HD13 ILE A 15 12.788 -0.112 0.785 1.00 1.64 H new ATOM 112 N VAL A 16 9.355 -5.110 1.806 1.00 0.99 N ATOM 113 CA VAL A 16 8.499 -5.793 2.752 1.00 0.91 C ATOM 114 C VAL A 16 9.026 -5.636 4.171 1.00 0.81 C ATOM 115 O VAL A 16 10.080 -6.169 4.523 1.00 0.90 O ATOM 116 CB VAL A 16 8.363 -7.295 2.418 1.00 1.08 C ATOM 117 CG1 VAL A 16 7.338 -7.967 3.319 1.00 1.44 C ATOM 118 CG2 VAL A 16 8.003 -7.486 0.956 1.00 1.52 C ATOM 0 H VAL A 16 10.129 -5.670 1.449 1.00 0.99 H new ATOM 0 HA VAL A 16 7.514 -5.332 2.680 1.00 0.91 H new ATOM 0 HB VAL A 16 9.327 -7.769 2.599 1.00 1.08 H new ATOM 0 HG11 VAL A 16 7.264 -9.023 3.061 1.00 1.44 H new ATOM 0 HG12 VAL A 16 7.648 -7.869 4.359 1.00 1.44 H new ATOM 0 HG13 VAL A 16 6.367 -7.491 3.183 1.00 1.44 H new ATOM 0 HG21 VAL A 16 7.912 -8.550 0.740 1.00 1.52 H new ATOM 0 HG22 VAL A 16 7.055 -6.991 0.747 1.00 1.52 H new ATOM 0 HG23 VAL A 16 8.784 -7.054 0.330 1.00 1.52 H new ATOM 128 N LEU A 17 8.301 -4.872 4.965 1.00 0.74 N ATOM 129 CA LEU A 17 8.546 -4.780 6.390 1.00 0.79 C ATOM 130 C LEU A 17 7.829 -5.908 7.105 1.00 0.84 C ATOM 131 O LEU A 17 7.003 -6.593 6.490 1.00 0.87 O ATOM 132 CB LEU A 17 8.067 -3.444 6.947 1.00 0.86 C ATOM 133 CG LEU A 17 8.906 -2.243 6.576 1.00 0.98 C ATOM 134 CD1 LEU A 17 8.305 -1.508 5.386 1.00 1.03 C ATOM 135 CD2 LEU A 17 9.058 -1.326 7.780 1.00 1.27 C ATOM 0 H LEU A 17 7.524 -4.297 4.639 1.00 0.74 H new ATOM 0 HA LEU A 17 9.621 -4.857 6.555 1.00 0.79 H new ATOM 0 HB2 LEU A 17 7.047 -3.272 6.603 1.00 0.86 H new ATOM 0 HB3 LEU A 17 8.029 -3.517 8.034 1.00 0.86 H new ATOM 0 HG LEU A 17 9.898 -2.583 6.278 1.00 0.98 H new ATOM 0 HD11 LEU A 17 8.927 -0.648 5.138 1.00 1.03 H new ATOM 0 HD12 LEU A 17 8.257 -2.180 4.529 1.00 1.03 H new ATOM 0 HD13 LEU A 17 7.300 -1.169 5.637 1.00 1.03 H new ATOM 0 HD21 LEU A 17 9.664 -0.462 7.505 1.00 1.27 H new ATOM 0 HD22 LEU A 17 8.074 -0.990 8.108 1.00 1.27 H new ATOM 0 HD23 LEU A 17 9.545 -1.868 8.591 1.00 1.27 H new ATOM 147 N PRO A 18 8.185 -6.189 8.374 1.00 1.02 N ATOM 148 CA PRO A 18 7.351 -7.003 9.258 1.00 1.21 C ATOM 149 C PRO A 18 5.873 -6.645 9.061 1.00 1.32 C ATOM 150 O PRO A 18 5.576 -5.570 8.558 1.00 2.22 O ATOM 151 CB PRO A 18 7.835 -6.613 10.668 1.00 1.49 C ATOM 152 CG PRO A 18 8.930 -5.604 10.473 1.00 1.52 C ATOM 153 CD PRO A 18 9.399 -5.747 9.055 1.00 1.20 C ATOM 0 HA PRO A 18 7.433 -8.074 9.071 1.00 1.21 H new ATOM 0 HB2 PRO A 18 7.019 -6.193 11.257 1.00 1.49 H new ATOM 0 HB3 PRO A 18 8.202 -7.486 11.208 1.00 1.49 H new ATOM 0 HG2 PRO A 18 8.564 -4.594 10.660 1.00 1.52 H new ATOM 0 HG3 PRO A 18 9.748 -5.781 11.171 1.00 1.52 H new ATOM 0 HD2 PRO A 18 9.772 -4.805 8.652 1.00 1.20 H new ATOM 0 HD3 PRO A 18 10.205 -6.475 8.964 1.00 1.20 H new ATOM 161 N PRO A 19 4.929 -7.510 9.474 1.00 0.98 N ATOM 162 CA PRO A 19 3.516 -7.427 9.037 1.00 0.97 C ATOM 163 C PRO A 19 2.754 -6.137 9.414 1.00 0.94 C ATOM 164 O PRO A 19 1.526 -6.102 9.337 1.00 1.54 O ATOM 165 CB PRO A 19 2.865 -8.642 9.706 1.00 1.27 C ATOM 166 CG PRO A 19 3.757 -8.978 10.849 1.00 1.76 C ATOM 167 CD PRO A 19 5.148 -8.635 10.400 1.00 1.60 C ATOM 0 HA PRO A 19 3.476 -7.411 7.948 1.00 0.97 H new ATOM 0 HB2 PRO A 19 1.856 -8.411 10.048 1.00 1.27 H new ATOM 0 HB3 PRO A 19 2.782 -9.478 9.011 1.00 1.27 H new ATOM 0 HG2 PRO A 19 3.483 -8.411 11.738 1.00 1.76 H new ATOM 0 HG3 PRO A 19 3.679 -10.034 11.108 1.00 1.76 H new ATOM 0 HD2 PRO A 19 5.784 -8.350 11.238 1.00 1.60 H new ATOM 0 HD3 PRO A 19 5.632 -9.477 9.905 1.00 1.60 H new ATOM 175 N ASN A 20 3.464 -5.088 9.805 1.00 0.62 N ATOM 176 CA ASN A 20 2.876 -3.769 9.953 1.00 0.54 C ATOM 177 C ASN A 20 3.872 -2.694 9.594 1.00 0.37 C ATOM 178 O ASN A 20 5.029 -2.985 9.302 1.00 0.39 O ATOM 179 CB ASN A 20 2.329 -3.527 11.346 1.00 0.74 C ATOM 180 CG ASN A 20 0.858 -3.696 11.429 1.00 0.88 C ATOM 181 OD1 ASN A 20 0.340 -4.776 11.702 1.00 1.61 O ATOM 182 ND2 ASN A 20 0.175 -2.611 11.210 1.00 1.10 N ATOM 0 H ASN A 20 4.459 -5.129 10.027 1.00 0.62 H new ATOM 0 HA ASN A 20 2.035 -3.725 9.261 1.00 0.54 H new ATOM 0 HB2 ASN A 20 2.808 -4.215 12.043 1.00 0.74 H new ATOM 0 HB3 ASN A 20 2.592 -2.518 11.663 1.00 0.74 H new ATOM 0 HD21 ASN A 20 -0.844 -2.630 11.261 1.00 1.10 H new ATOM 0 HD22 ASN A 20 0.658 -1.741 10.987 1.00 1.10 H new ATOM 189 N TRP A 21 3.388 -1.452 9.628 1.00 0.30 N ATOM 190 CA TRP A 21 4.143 -0.264 9.180 1.00 0.28 C ATOM 191 C TRP A 21 4.206 -0.208 7.648 1.00 0.26 C ATOM 192 O TRP A 21 4.539 0.809 7.048 1.00 0.40 O ATOM 193 CB TRP A 21 5.541 -0.320 9.754 1.00 0.37 C ATOM 194 CG TRP A 21 6.280 0.991 9.779 1.00 0.66 C ATOM 195 CD1 TRP A 21 6.365 1.839 10.846 1.00 1.26 C ATOM 196 CD2 TRP A 21 7.033 1.612 8.721 1.00 1.47 C ATOM 197 NE1 TRP A 21 7.120 2.936 10.524 1.00 1.47 N ATOM 198 CE2 TRP A 21 7.541 2.822 9.229 1.00 1.59 C ATOM 199 CE3 TRP A 21 7.330 1.270 7.399 1.00 2.49 C ATOM 200 CZ2 TRP A 21 8.328 3.679 8.467 1.00 2.36 C ATOM 201 CZ3 TRP A 21 8.109 2.123 6.645 1.00 3.35 C ATOM 202 CH2 TRP A 21 8.600 3.316 7.181 1.00 3.20 C ATOM 0 H TRP A 21 2.452 -1.232 9.969 1.00 0.30 H new ATOM 0 HA TRP A 21 3.636 0.634 9.532 1.00 0.28 H new ATOM 0 HB2 TRP A 21 5.483 -0.705 10.772 1.00 0.37 H new ATOM 0 HB3 TRP A 21 6.125 -1.036 9.176 1.00 0.37 H new ATOM 0 HD1 TRP A 21 5.903 1.669 11.807 1.00 1.26 H new ATOM 0 HE1 TRP A 21 7.333 3.713 11.150 1.00 1.47 H new ATOM 0 HE3 TRP A 21 6.955 0.351 6.974 1.00 2.49 H new ATOM 0 HZ2 TRP A 21 8.711 4.601 8.880 1.00 2.36 H new ATOM 0 HZ3 TRP A 21 8.343 1.864 5.623 1.00 3.35 H new ATOM 0 HH2 TRP A 21 9.207 3.963 6.565 1.00 3.20 H new ATOM 213 N LYS A 22 3.783 -1.290 7.056 1.00 0.25 N ATOM 214 CA LYS A 22 4.025 -1.589 5.645 1.00 0.30 C ATOM 215 C LYS A 22 2.812 -1.339 4.757 1.00 0.32 C ATOM 216 O LYS A 22 1.712 -1.047 5.226 1.00 0.31 O ATOM 217 CB LYS A 22 4.410 -3.047 5.516 1.00 0.40 C ATOM 218 CG LYS A 22 3.788 -3.876 6.594 1.00 0.42 C ATOM 219 CD LYS A 22 3.587 -5.323 6.170 1.00 0.61 C ATOM 220 CE LYS A 22 2.477 -5.450 5.138 1.00 1.05 C ATOM 221 NZ LYS A 22 2.150 -6.868 4.832 1.00 1.39 N ATOM 0 H LYS A 22 3.248 -2.012 7.538 1.00 0.25 H new ATOM 0 HA LYS A 22 4.819 -0.921 5.312 1.00 0.30 H new ATOM 0 HB2 LYS A 22 4.098 -3.422 4.541 1.00 0.40 H new ATOM 0 HB3 LYS A 22 5.495 -3.143 5.562 1.00 0.40 H new ATOM 0 HG2 LYS A 22 4.419 -3.845 7.482 1.00 0.42 H new ATOM 0 HG3 LYS A 22 2.826 -3.445 6.871 1.00 0.42 H new ATOM 0 HD2 LYS A 22 4.516 -5.715 5.757 1.00 0.61 H new ATOM 0 HD3 LYS A 22 3.345 -5.929 7.043 1.00 0.61 H new ATOM 0 HE2 LYS A 22 1.584 -4.944 5.505 1.00 1.05 H new ATOM 0 HE3 LYS A 22 2.777 -4.943 4.221 1.00 1.05 H new ATOM 0 HZ1 LYS A 22 1.389 -6.904 4.124 1.00 1.39 H new ATOM 0 HZ2 LYS A 22 2.994 -7.346 4.457 1.00 1.39 H new ATOM 0 HZ3 LYS A 22 1.838 -7.348 5.701 1.00 1.39 H new ATOM 235 N THR A 23 3.038 -1.520 3.465 1.00 0.43 N ATOM 236 CA THR A 23 2.028 -1.436 2.450 1.00 0.49 C ATOM 237 C THR A 23 2.122 -2.684 1.593 1.00 0.56 C ATOM 238 O THR A 23 3.201 -3.087 1.158 1.00 0.74 O ATOM 239 CB THR A 23 2.211 -0.194 1.562 1.00 0.69 C ATOM 240 OG1 THR A 23 3.416 -0.307 0.799 1.00 0.83 O ATOM 241 CG2 THR A 23 2.271 1.064 2.405 1.00 0.74 C ATOM 0 H THR A 23 3.963 -1.736 3.094 1.00 0.43 H new ATOM 0 HA THR A 23 1.052 -1.355 2.929 1.00 0.49 H new ATOM 0 HB THR A 23 1.356 -0.131 0.889 1.00 0.69 H new ATOM 0 HG1 THR A 23 3.357 0.268 0.008 1.00 0.83 H new ATOM 0 HG21 THR A 23 2.401 1.931 1.757 1.00 0.74 H new ATOM 0 HG22 THR A 23 1.344 1.168 2.969 1.00 0.74 H new ATOM 0 HG23 THR A 23 3.111 0.999 3.096 1.00 0.74 H new ATOM 249 N ALA A 24 1.003 -3.317 1.418 1.00 0.52 N ATOM 250 CA ALA A 24 0.913 -4.524 0.618 1.00 0.64 C ATOM 251 C ALA A 24 -0.389 -4.561 -0.155 1.00 0.47 C ATOM 252 O ALA A 24 -1.316 -3.812 0.145 1.00 0.34 O ATOM 253 CB ALA A 24 0.993 -5.741 1.501 1.00 0.84 C ATOM 0 H ALA A 24 0.116 -3.019 1.823 1.00 0.52 H new ATOM 0 HA ALA A 24 1.746 -4.523 -0.084 1.00 0.64 H new ATOM 0 HB1 ALA A 24 0.924 -6.640 0.889 1.00 0.84 H new ATOM 0 HB2 ALA A 24 1.942 -5.739 2.038 1.00 0.84 H new ATOM 0 HB3 ALA A 24 0.171 -5.726 2.217 1.00 0.84 H new ATOM 259 N ARG A 25 -0.459 -5.425 -1.157 1.00 0.55 N ATOM 260 CA ARG A 25 -1.701 -5.651 -1.852 1.00 0.43 C ATOM 261 C ARG A 25 -2.321 -6.973 -1.509 1.00 0.53 C ATOM 262 O ARG A 25 -1.649 -7.992 -1.331 1.00 0.70 O ATOM 263 CB ARG A 25 -1.552 -5.572 -3.363 1.00 0.47 C ATOM 264 CG ARG A 25 -0.352 -6.307 -3.918 1.00 1.25 C ATOM 265 CD ARG A 25 -0.363 -6.223 -5.422 1.00 1.32 C ATOM 266 NE ARG A 25 -0.236 -4.852 -5.903 1.00 1.83 N ATOM 267 CZ ARG A 25 -0.446 -4.485 -7.169 1.00 2.11 C ATOM 268 NH1 ARG A 25 -0.736 -5.395 -8.094 1.00 2.05 N ATOM 269 NH2 ARG A 25 -0.366 -3.209 -7.508 1.00 2.82 N ATOM 0 H ARG A 25 0.329 -5.974 -1.500 1.00 0.55 H new ATOM 0 HA ARG A 25 -2.354 -4.847 -1.514 1.00 0.43 H new ATOM 0 HB2 ARG A 25 -2.453 -5.974 -3.825 1.00 0.47 H new ATOM 0 HB3 ARG A 25 -1.486 -4.524 -3.654 1.00 0.47 H new ATOM 0 HG2 ARG A 25 0.567 -5.873 -3.526 1.00 1.25 H new ATOM 0 HG3 ARG A 25 -0.372 -7.350 -3.601 1.00 1.25 H new ATOM 0 HD2 ARG A 25 0.454 -6.823 -5.823 1.00 1.32 H new ATOM 0 HD3 ARG A 25 -1.290 -6.654 -5.801 1.00 1.32 H new ATOM 0 HE ARG A 25 0.029 -4.131 -5.232 1.00 1.83 H new ATOM 0 HH11 ARG A 25 -0.799 -6.380 -7.838 1.00 2.05 H new ATOM 0 HH12 ARG A 25 -0.895 -5.108 -9.060 1.00 2.05 H new ATOM 0 HH21 ARG A 25 -0.144 -2.507 -6.802 1.00 2.82 H new ATOM 0 HH22 ARG A 25 -0.526 -2.927 -8.475 1.00 2.82 H new ATOM 283 N ASP A 26 -3.619 -6.912 -1.408 1.00 0.53 N ATOM 284 CA ASP A 26 -4.453 -8.092 -1.360 1.00 0.71 C ATOM 285 C ASP A 26 -4.377 -8.724 -2.749 1.00 0.69 C ATOM 286 O ASP A 26 -4.227 -7.993 -3.727 1.00 0.61 O ATOM 287 CB ASP A 26 -5.891 -7.677 -1.009 1.00 0.85 C ATOM 288 CG ASP A 26 -6.797 -8.846 -0.681 1.00 1.23 C ATOM 289 OD1 ASP A 26 -6.787 -9.306 0.482 1.00 1.52 O ATOM 290 OD2 ASP A 26 -7.512 -9.321 -1.587 1.00 2.02 O ATOM 0 H ASP A 26 -4.138 -6.036 -1.356 1.00 0.53 H new ATOM 0 HA ASP A 26 -4.126 -8.805 -0.603 1.00 0.71 H new ATOM 0 HB2 ASP A 26 -5.866 -6.997 -0.157 1.00 0.85 H new ATOM 0 HB3 ASP A 26 -6.315 -7.123 -1.847 1.00 0.85 H new ATOM 295 N PRO A 27 -4.434 -10.071 -2.855 1.00 0.85 N ATOM 296 CA PRO A 27 -4.163 -10.821 -4.101 1.00 0.94 C ATOM 297 C PRO A 27 -4.853 -10.284 -5.360 1.00 0.88 C ATOM 298 O PRO A 27 -4.476 -10.650 -6.473 1.00 0.96 O ATOM 299 CB PRO A 27 -4.675 -12.239 -3.797 1.00 1.17 C ATOM 300 CG PRO A 27 -5.339 -12.162 -2.461 1.00 1.32 C ATOM 301 CD PRO A 27 -4.721 -10.997 -1.753 1.00 1.03 C ATOM 0 HA PRO A 27 -3.102 -10.750 -4.341 1.00 0.94 H new ATOM 0 HB2 PRO A 27 -5.376 -12.573 -4.562 1.00 1.17 H new ATOM 0 HB3 PRO A 27 -3.854 -12.955 -3.783 1.00 1.17 H new ATOM 0 HG2 PRO A 27 -6.415 -12.026 -2.569 1.00 1.32 H new ATOM 0 HG3 PRO A 27 -5.189 -13.083 -1.898 1.00 1.32 H new ATOM 0 HD2 PRO A 27 -5.401 -10.559 -1.022 1.00 1.03 H new ATOM 0 HD3 PRO A 27 -3.816 -11.282 -1.216 1.00 1.03 H new ATOM 309 N GLU A 28 -5.851 -9.423 -5.194 1.00 0.80 N ATOM 310 CA GLU A 28 -6.544 -8.833 -6.330 1.00 0.83 C ATOM 311 C GLU A 28 -5.760 -7.649 -6.914 1.00 0.68 C ATOM 312 O GLU A 28 -6.081 -7.156 -7.998 1.00 0.75 O ATOM 313 CB GLU A 28 -7.934 -8.369 -5.914 1.00 0.95 C ATOM 314 CG GLU A 28 -7.924 -7.464 -4.696 1.00 0.92 C ATOM 315 CD GLU A 28 -9.149 -6.576 -4.632 1.00 1.13 C ATOM 316 OE1 GLU A 28 -9.297 -5.699 -5.507 1.00 1.32 O ATOM 317 OE2 GLU A 28 -9.964 -6.746 -3.701 1.00 1.39 O ATOM 0 H GLU A 28 -6.197 -9.119 -4.284 1.00 0.80 H new ATOM 0 HA GLU A 28 -6.629 -9.600 -7.100 1.00 0.83 H new ATOM 0 HB2 GLU A 28 -8.398 -7.841 -6.747 1.00 0.95 H new ATOM 0 HB3 GLU A 28 -8.553 -9.241 -5.705 1.00 0.95 H new ATOM 0 HG2 GLU A 28 -7.872 -8.073 -3.794 1.00 0.92 H new ATOM 0 HG3 GLU A 28 -7.028 -6.843 -4.714 1.00 0.92 H new ATOM 324 N GLY A 29 -4.731 -7.202 -6.200 1.00 0.56 N ATOM 325 CA GLY A 29 -3.952 -6.058 -6.646 1.00 0.58 C ATOM 326 C GLY A 29 -4.323 -4.782 -5.918 1.00 0.52 C ATOM 327 O GLY A 29 -3.908 -3.689 -6.306 1.00 0.67 O ATOM 0 H GLY A 29 -4.421 -7.612 -5.319 1.00 0.56 H new ATOM 0 HA2 GLY A 29 -2.892 -6.263 -6.495 1.00 0.58 H new ATOM 0 HA3 GLY A 29 -4.100 -5.917 -7.717 1.00 0.58 H new ATOM 331 N LYS A 30 -5.088 -4.926 -4.852 1.00 0.43 N ATOM 332 CA LYS A 30 -5.563 -3.780 -4.088 1.00 0.50 C ATOM 333 C LYS A 30 -4.650 -3.531 -2.917 1.00 0.41 C ATOM 334 O LYS A 30 -4.468 -4.391 -2.055 1.00 0.38 O ATOM 335 CB LYS A 30 -6.994 -4.013 -3.601 1.00 0.66 C ATOM 336 CG LYS A 30 -7.541 -2.906 -2.707 1.00 1.36 C ATOM 337 CD LYS A 30 -8.113 -1.743 -3.507 1.00 1.78 C ATOM 338 CE LYS A 30 -9.320 -2.176 -4.323 1.00 2.43 C ATOM 339 NZ LYS A 30 -10.084 -1.017 -4.858 1.00 3.08 N ATOM 0 H LYS A 30 -5.397 -5.829 -4.492 1.00 0.43 H new ATOM 0 HA LYS A 30 -5.559 -2.903 -4.736 1.00 0.50 H new ATOM 0 HB2 LYS A 30 -7.647 -4.120 -4.467 1.00 0.66 H new ATOM 0 HB3 LYS A 30 -7.031 -4.956 -3.055 1.00 0.66 H new ATOM 0 HG2 LYS A 30 -8.317 -3.315 -2.060 1.00 1.36 H new ATOM 0 HG3 LYS A 30 -6.745 -2.540 -2.058 1.00 1.36 H new ATOM 0 HD2 LYS A 30 -8.399 -0.938 -2.830 1.00 1.78 H new ATOM 0 HD3 LYS A 30 -7.346 -1.344 -4.171 1.00 1.78 H new ATOM 0 HE2 LYS A 30 -8.990 -2.804 -5.150 1.00 2.43 H new ATOM 0 HE3 LYS A 30 -9.976 -2.786 -3.702 1.00 2.43 H new ATOM 0 HZ1 LYS A 30 -10.897 -1.361 -5.407 1.00 3.08 H new ATOM 0 HZ2 LYS A 30 -10.422 -0.430 -4.069 1.00 3.08 H new ATOM 0 HZ3 LYS A 30 -9.467 -0.448 -5.472 1.00 3.08 H new ATOM 353 N ILE A 31 -4.082 -2.349 -2.899 1.00 0.47 N ATOM 354 CA ILE A 31 -3.095 -2.001 -1.916 1.00 0.42 C ATOM 355 C ILE A 31 -3.754 -1.496 -0.645 1.00 0.44 C ATOM 356 O ILE A 31 -4.825 -0.890 -0.667 1.00 0.58 O ATOM 357 CB ILE A 31 -2.109 -0.971 -2.500 1.00 0.53 C ATOM 358 CG1 ILE A 31 -0.808 -0.917 -1.683 1.00 0.51 C ATOM 359 CG2 ILE A 31 -2.745 0.407 -2.615 1.00 0.70 C ATOM 360 CD1 ILE A 31 -0.862 -0.048 -0.456 1.00 0.49 C ATOM 0 H ILE A 31 -4.293 -1.606 -3.565 1.00 0.47 H new ATOM 0 HA ILE A 31 -2.529 -2.893 -1.650 1.00 0.42 H new ATOM 0 HB ILE A 31 -1.854 -1.299 -3.508 1.00 0.53 H new ATOM 0 HG12 ILE A 31 -0.545 -1.931 -1.380 1.00 0.51 H new ATOM 0 HG13 ILE A 31 -0.006 -0.558 -2.328 1.00 0.51 H new ATOM 0 HG21 ILE A 31 -2.021 1.108 -3.030 1.00 0.70 H new ATOM 0 HG22 ILE A 31 -3.615 0.353 -3.270 1.00 0.70 H new ATOM 0 HG23 ILE A 31 -3.055 0.748 -1.627 1.00 0.70 H new ATOM 0 HD11 ILE A 31 0.102 -0.075 0.052 1.00 0.49 H new ATOM 0 HD12 ILE A 31 -1.090 0.978 -0.746 1.00 0.49 H new ATOM 0 HD13 ILE A 31 -1.637 -0.416 0.217 1.00 0.49 H new ATOM 372 N TYR A 32 -3.093 -1.765 0.455 1.00 0.38 N ATOM 373 CA TYR A 32 -3.567 -1.409 1.765 1.00 0.45 C ATOM 374 C TYR A 32 -2.365 -1.181 2.635 1.00 0.39 C ATOM 375 O TYR A 32 -1.323 -1.817 2.452 1.00 0.41 O ATOM 376 CB TYR A 32 -4.472 -2.493 2.361 1.00 0.57 C ATOM 377 CG TYR A 32 -5.921 -2.370 1.936 1.00 1.23 C ATOM 378 CD1 TYR A 32 -6.694 -1.299 2.367 1.00 2.19 C ATOM 379 CD2 TYR A 32 -6.511 -3.313 1.104 1.00 1.26 C ATOM 380 CE1 TYR A 32 -8.014 -1.171 1.986 1.00 3.16 C ATOM 381 CE2 TYR A 32 -7.833 -3.190 0.716 1.00 2.20 C ATOM 382 CZ TYR A 32 -8.580 -2.118 1.160 1.00 3.15 C ATOM 383 OH TYR A 32 -9.899 -1.993 0.776 1.00 4.14 O ATOM 0 H TYR A 32 -2.194 -2.247 0.462 1.00 0.38 H new ATOM 0 HA TYR A 32 -4.174 -0.506 1.701 1.00 0.45 H new ATOM 0 HB2 TYR A 32 -4.096 -3.472 2.065 1.00 0.57 H new ATOM 0 HB3 TYR A 32 -4.415 -2.445 3.448 1.00 0.57 H new ATOM 0 HD1 TYR A 32 -6.254 -0.553 3.012 1.00 2.19 H new ATOM 0 HD2 TYR A 32 -5.930 -4.154 0.755 1.00 1.26 H new ATOM 0 HE1 TYR A 32 -8.600 -0.333 2.333 1.00 3.16 H new ATOM 0 HE2 TYR A 32 -8.279 -3.930 0.068 1.00 2.20 H new ATOM 0 HH TYR A 32 -10.142 -2.742 0.193 1.00 4.14 H new ATOM 393 N TYR A 33 -2.491 -0.272 3.562 1.00 0.39 N ATOM 394 CA TYR A 33 -1.384 0.108 4.366 1.00 0.35 C ATOM 395 C TYR A 33 -1.722 -0.130 5.810 1.00 0.35 C ATOM 396 O TYR A 33 -2.868 -0.028 6.237 1.00 0.52 O ATOM 397 CB TYR A 33 -0.996 1.560 4.052 1.00 0.46 C ATOM 398 CG TYR A 33 -0.139 2.312 5.058 1.00 1.36 C ATOM 399 CD1 TYR A 33 1.044 1.790 5.565 1.00 1.95 C ATOM 400 CD2 TYR A 33 -0.505 3.592 5.454 1.00 2.20 C ATOM 401 CE1 TYR A 33 1.830 2.519 6.441 1.00 3.01 C ATOM 402 CE2 TYR A 33 0.268 4.321 6.332 1.00 3.32 C ATOM 403 CZ TYR A 33 1.433 3.784 6.822 1.00 3.65 C ATOM 404 OH TYR A 33 2.211 4.524 7.682 1.00 4.80 O ATOM 0 H TYR A 33 -3.361 0.218 3.773 1.00 0.39 H new ATOM 0 HA TYR A 33 -0.506 -0.499 4.143 1.00 0.35 H new ATOM 0 HB2 TYR A 33 -0.469 1.564 3.098 1.00 0.46 H new ATOM 0 HB3 TYR A 33 -1.916 2.127 3.910 1.00 0.46 H new ATOM 0 HD1 TYR A 33 1.356 0.799 5.271 1.00 1.95 H new ATOM 0 HD2 TYR A 33 -1.415 4.025 5.066 1.00 2.20 H new ATOM 0 HE1 TYR A 33 2.749 2.100 6.824 1.00 3.01 H new ATOM 0 HE2 TYR A 33 -0.041 5.311 6.633 1.00 3.32 H new ATOM 0 HH TYR A 33 2.567 3.941 8.385 1.00 4.80 H new ATOM 414 N TYR A 34 -0.718 -0.485 6.522 1.00 0.31 N ATOM 415 CA TYR A 34 -0.839 -0.867 7.914 1.00 0.39 C ATOM 416 C TYR A 34 0.260 -0.181 8.687 1.00 0.28 C ATOM 417 O TYR A 34 1.395 -0.196 8.255 1.00 0.42 O ATOM 418 CB TYR A 34 -0.683 -2.391 8.088 1.00 0.68 C ATOM 419 CG TYR A 34 -1.545 -3.251 7.178 1.00 0.95 C ATOM 420 CD1 TYR A 34 -1.213 -3.441 5.843 1.00 1.05 C ATOM 421 CD2 TYR A 34 -2.710 -3.845 7.652 1.00 1.52 C ATOM 422 CE1 TYR A 34 -2.010 -4.207 5.009 1.00 1.42 C ATOM 423 CE2 TYR A 34 -3.512 -4.607 6.826 1.00 1.98 C ATOM 424 CZ TYR A 34 -3.094 -4.867 5.520 1.00 1.86 C ATOM 425 OH TYR A 34 -3.967 -5.540 4.681 1.00 2.36 O ATOM 0 H TYR A 34 0.237 -0.525 6.165 1.00 0.31 H new ATOM 0 HA TYR A 34 -1.825 -0.576 8.276 1.00 0.39 H new ATOM 0 HB2 TYR A 34 0.362 -2.652 7.921 1.00 0.68 H new ATOM 0 HB3 TYR A 34 -0.913 -2.645 9.123 1.00 0.68 H new ATOM 0 HD1 TYR A 34 -0.318 -2.983 5.448 1.00 1.05 H new ATOM 0 HD2 TYR A 34 -2.992 -3.708 8.685 1.00 1.52 H new ATOM 0 HE1 TYR A 34 -1.776 -4.283 3.957 1.00 1.42 H new ATOM 0 HE2 TYR A 34 -4.452 -4.997 7.186 1.00 1.98 H new ATOM 0 HH TYR A 34 -4.679 -5.953 5.213 1.00 2.36 H new ATOM 435 N HIS A 35 -0.049 0.438 9.803 1.00 0.29 N ATOM 436 CA HIS A 35 1.009 1.029 10.616 1.00 0.36 C ATOM 437 C HIS A 35 1.091 0.308 11.966 1.00 0.37 C ATOM 438 O HIS A 35 0.082 0.142 12.651 1.00 0.38 O ATOM 439 CB HIS A 35 0.774 2.535 10.791 1.00 0.56 C ATOM 440 CG HIS A 35 2.010 3.334 11.105 1.00 0.85 C ATOM 441 ND1 HIS A 35 2.909 3.746 10.142 1.00 1.43 N ATOM 442 CD2 HIS A 35 2.475 3.830 12.275 1.00 1.51 C ATOM 443 CE1 HIS A 35 3.868 4.456 10.709 1.00 1.86 C ATOM 444 NE2 HIS A 35 3.627 4.526 12.003 1.00 1.93 N ATOM 0 H HIS A 35 -0.995 0.548 10.168 1.00 0.29 H new ATOM 0 HA HIS A 35 1.966 0.906 10.108 1.00 0.36 H new ATOM 0 HB2 HIS A 35 0.327 2.927 9.878 1.00 0.56 H new ATOM 0 HB3 HIS A 35 0.049 2.685 11.591 1.00 0.56 H new ATOM 0 HD2 HIS A 35 2.022 3.702 13.247 1.00 1.51 H new ATOM 0 HE1 HIS A 35 4.708 4.904 10.198 1.00 1.86 H new ATOM 0 HE2 HIS A 35 4.201 5.016 12.689 1.00 1.93 H new ATOM 453 N VAL A 36 2.305 -0.135 12.309 1.00 0.45 N ATOM 454 CA VAL A 36 2.568 -1.012 13.472 1.00 0.57 C ATOM 455 C VAL A 36 1.916 -0.550 14.783 1.00 0.68 C ATOM 456 O VAL A 36 1.536 -1.380 15.605 1.00 0.77 O ATOM 457 CB VAL A 36 4.093 -1.167 13.710 1.00 0.71 C ATOM 458 CG1 VAL A 36 4.379 -1.925 15.000 1.00 1.02 C ATOM 459 CG2 VAL A 36 4.767 -1.877 12.546 1.00 0.66 C ATOM 0 H VAL A 36 3.147 0.104 11.786 1.00 0.45 H new ATOM 0 HA VAL A 36 2.111 -1.965 13.206 1.00 0.57 H new ATOM 0 HB VAL A 36 4.503 -0.161 13.794 1.00 0.71 H new ATOM 0 HG11 VAL A 36 5.456 -2.016 15.137 1.00 1.02 H new ATOM 0 HG12 VAL A 36 3.951 -1.383 15.843 1.00 1.02 H new ATOM 0 HG13 VAL A 36 3.935 -2.919 14.944 1.00 1.02 H new ATOM 0 HG21 VAL A 36 5.835 -1.969 12.745 1.00 0.66 H new ATOM 0 HG22 VAL A 36 4.333 -2.870 12.425 1.00 0.66 H new ATOM 0 HG23 VAL A 36 4.617 -1.302 11.633 1.00 0.66 H new ATOM 469 N ILE A 37 1.723 0.749 14.946 1.00 0.71 N ATOM 470 CA ILE A 37 1.415 1.327 16.261 1.00 0.86 C ATOM 471 C ILE A 37 0.201 0.690 16.946 1.00 0.81 C ATOM 472 O ILE A 37 0.285 0.241 18.089 1.00 0.96 O ATOM 473 CB ILE A 37 1.153 2.842 16.138 1.00 0.95 C ATOM 474 CG1 ILE A 37 0.231 3.148 14.943 1.00 0.85 C ATOM 475 CG2 ILE A 37 2.467 3.590 16.000 1.00 1.15 C ATOM 476 CD1 ILE A 37 -0.185 4.600 14.854 1.00 1.13 C ATOM 0 H ILE A 37 1.772 1.430 14.189 1.00 0.71 H new ATOM 0 HA ILE A 37 2.292 1.125 16.876 1.00 0.86 H new ATOM 0 HB ILE A 37 0.650 3.177 17.045 1.00 0.95 H new ATOM 0 HG12 ILE A 37 0.740 2.868 14.021 1.00 0.85 H new ATOM 0 HG13 ILE A 37 -0.662 2.527 15.015 1.00 0.85 H new ATOM 0 HG21 ILE A 37 2.270 4.659 15.914 1.00 1.15 H new ATOM 0 HG22 ILE A 37 3.085 3.405 16.878 1.00 1.15 H new ATOM 0 HG23 ILE A 37 2.990 3.245 15.108 1.00 1.15 H new ATOM 0 HD11 ILE A 37 -0.833 4.740 13.989 1.00 1.13 H new ATOM 0 HD12 ILE A 37 -0.723 4.881 15.760 1.00 1.13 H new ATOM 0 HD13 ILE A 37 0.701 5.227 14.750 1.00 1.13 H new ATOM 488 N THR A 38 -0.913 0.662 16.255 1.00 0.66 N ATOM 489 CA THR A 38 -2.123 0.058 16.763 1.00 0.68 C ATOM 490 C THR A 38 -2.474 -1.133 15.903 1.00 0.66 C ATOM 491 O THR A 38 -3.534 -1.743 16.057 1.00 0.76 O ATOM 492 CB THR A 38 -3.283 1.065 16.786 1.00 0.72 C ATOM 493 OG1 THR A 38 -3.257 1.845 15.589 1.00 1.11 O ATOM 494 CG2 THR A 38 -3.180 1.983 17.994 1.00 1.09 C ATOM 0 H THR A 38 -1.007 1.059 15.320 1.00 0.66 H new ATOM 0 HA THR A 38 -1.953 -0.265 17.790 1.00 0.68 H new ATOM 0 HB THR A 38 -4.221 0.514 16.851 1.00 0.72 H new ATOM 0 HG1 THR A 38 -3.997 2.487 15.601 1.00 1.11 H new ATOM 0 HG21 THR A 38 -4.012 2.687 17.988 1.00 1.09 H new ATOM 0 HG22 THR A 38 -3.214 1.388 18.907 1.00 1.09 H new ATOM 0 HG23 THR A 38 -2.240 2.533 17.954 1.00 1.09 H new ATOM 502 N ARG A 39 -1.557 -1.436 14.972 1.00 0.61 N ATOM 503 CA ARG A 39 -1.769 -2.466 13.963 1.00 0.71 C ATOM 504 C ARG A 39 -2.918 -2.036 13.067 1.00 0.71 C ATOM 505 O ARG A 39 -3.675 -2.843 12.528 1.00 0.92 O ATOM 506 CB ARG A 39 -2.025 -3.805 14.649 1.00 0.96 C ATOM 507 CG ARG A 39 -1.005 -4.059 15.741 1.00 1.07 C ATOM 508 CD ARG A 39 0.331 -4.500 15.168 1.00 1.47 C ATOM 509 NE ARG A 39 1.395 -4.454 16.165 1.00 2.18 N ATOM 510 CZ ARG A 39 2.519 -5.165 16.096 1.00 2.79 C ATOM 511 NH1 ARG A 39 2.710 -6.016 15.095 1.00 2.77 N ATOM 512 NH2 ARG A 39 3.446 -5.024 17.033 1.00 3.79 N ATOM 0 H ARG A 39 -0.652 -0.971 14.904 1.00 0.61 H new ATOM 0 HA ARG A 39 -0.886 -2.593 13.337 1.00 0.71 H new ATOM 0 HB2 ARG A 39 -3.028 -3.814 15.074 1.00 0.96 H new ATOM 0 HB3 ARG A 39 -1.984 -4.608 13.914 1.00 0.96 H new ATOM 0 HG2 ARG A 39 -0.867 -3.152 16.329 1.00 1.07 H new ATOM 0 HG3 ARG A 39 -1.381 -4.825 16.420 1.00 1.07 H new ATOM 0 HD2 ARG A 39 0.242 -5.515 14.780 1.00 1.47 H new ATOM 0 HD3 ARG A 39 0.594 -3.859 14.327 1.00 1.47 H new ATOM 0 HE ARG A 39 1.270 -3.837 16.967 1.00 2.18 H new ATOM 0 HH11 ARG A 39 1.995 -6.127 14.376 1.00 2.77 H new ATOM 0 HH12 ARG A 39 3.572 -6.559 15.045 1.00 2.77 H new ATOM 0 HH21 ARG A 39 3.297 -4.373 17.804 1.00 3.79 H new ATOM 0 HH22 ARG A 39 4.308 -5.567 16.983 1.00 3.79 H new ATOM 526 N GLN A 40 -3.003 -0.724 12.919 1.00 0.58 N ATOM 527 CA GLN A 40 -4.066 -0.065 12.201 1.00 0.73 C ATOM 528 C GLN A 40 -3.928 -0.169 10.717 1.00 0.81 C ATOM 529 O GLN A 40 -2.838 -0.340 10.168 1.00 0.69 O ATOM 530 CB GLN A 40 -4.145 1.401 12.584 1.00 0.75 C ATOM 531 CG GLN A 40 -2.791 2.050 12.675 1.00 0.66 C ATOM 532 CD GLN A 40 -2.591 3.104 11.623 1.00 0.83 C ATOM 533 OE1 GLN A 40 -1.836 4.055 11.806 1.00 0.96 O ATOM 534 NE2 GLN A 40 -3.299 2.948 10.527 1.00 0.92 N ATOM 0 H GLN A 40 -2.315 -0.078 13.306 1.00 0.58 H new ATOM 0 HA GLN A 40 -4.982 -0.583 12.487 1.00 0.73 H new ATOM 0 HB2 GLN A 40 -4.750 1.932 11.849 1.00 0.75 H new ATOM 0 HB3 GLN A 40 -4.654 1.495 13.543 1.00 0.75 H new ATOM 0 HG2 GLN A 40 -2.671 2.497 13.662 1.00 0.66 H new ATOM 0 HG3 GLN A 40 -2.018 1.288 12.574 1.00 0.66 H new ATOM 0 HE21 GLN A 40 -3.911 2.139 10.426 1.00 0.92 H new ATOM 0 HE22 GLN A 40 -3.236 3.636 9.777 1.00 0.92 H new ATOM 543 N THR A 41 -5.069 -0.051 10.101 1.00 1.04 N ATOM 544 CA THR A 41 -5.194 -0.077 8.670 1.00 1.19 C ATOM 545 C THR A 41 -6.093 1.055 8.199 1.00 1.50 C ATOM 546 O THR A 41 -6.996 1.484 8.919 1.00 1.70 O ATOM 547 CB THR A 41 -5.793 -1.403 8.200 1.00 1.56 C ATOM 548 OG1 THR A 41 -5.353 -2.473 9.046 1.00 1.60 O ATOM 549 CG2 THR A 41 -5.355 -1.668 6.781 1.00 1.56 C ATOM 0 H THR A 41 -5.957 0.068 10.588 1.00 1.04 H new ATOM 0 HA THR A 41 -4.196 0.039 8.248 1.00 1.19 H new ATOM 0 HB THR A 41 -6.880 -1.343 8.247 1.00 1.56 H new ATOM 0 HG1 THR A 41 -4.636 -2.970 8.599 1.00 1.60 H new ATOM 0 HG21 THR A 41 -5.779 -2.612 6.440 1.00 1.56 H new ATOM 0 HG22 THR A 41 -5.702 -0.861 6.136 1.00 1.56 H new ATOM 0 HG23 THR A 41 -4.267 -1.723 6.740 1.00 1.56 H new ATOM 557 N GLN A 42 -5.832 1.544 7.002 1.00 1.61 N ATOM 558 CA GLN A 42 -6.672 2.550 6.401 1.00 2.03 C ATOM 559 C GLN A 42 -7.526 1.905 5.329 1.00 2.31 C ATOM 560 O GLN A 42 -7.180 0.852 4.792 1.00 2.17 O ATOM 561 CB GLN A 42 -5.848 3.678 5.765 1.00 1.99 C ATOM 562 CG GLN A 42 -4.779 4.289 6.664 1.00 1.87 C ATOM 563 CD GLN A 42 -3.610 3.358 6.910 1.00 1.29 C ATOM 564 OE1 GLN A 42 -2.946 3.427 7.938 1.00 1.50 O ATOM 565 NE2 GLN A 42 -3.354 2.475 5.962 1.00 0.99 N ATOM 0 H GLN A 42 -5.040 1.256 6.428 1.00 1.61 H new ATOM 0 HA GLN A 42 -7.291 2.983 7.187 1.00 2.03 H new ATOM 0 HB2 GLN A 42 -5.367 3.292 4.866 1.00 1.99 H new ATOM 0 HB3 GLN A 42 -6.528 4.468 5.448 1.00 1.99 H new ATOM 0 HG2 GLN A 42 -4.413 5.210 6.210 1.00 1.87 H new ATOM 0 HG3 GLN A 42 -5.227 4.561 7.620 1.00 1.87 H new ATOM 0 HE21 GLN A 42 -3.930 2.449 5.120 1.00 0.99 H new ATOM 0 HE22 GLN A 42 -2.581 1.819 6.071 1.00 0.99 H new ATOM 574 N TRP A 43 -8.624 2.554 5.021 1.00 2.83 N ATOM 575 CA TRP A 43 -9.552 2.077 4.007 1.00 3.22 C ATOM 576 C TRP A 43 -9.113 2.600 2.658 1.00 3.14 C ATOM 577 O TRP A 43 -9.549 2.141 1.605 1.00 3.36 O ATOM 578 CB TRP A 43 -10.948 2.588 4.317 1.00 3.86 C ATOM 579 CG TRP A 43 -12.031 1.605 3.986 1.00 4.23 C ATOM 580 CD1 TRP A 43 -12.358 0.480 4.687 1.00 4.68 C ATOM 581 CD2 TRP A 43 -12.926 1.657 2.867 1.00 4.55 C ATOM 582 NE1 TRP A 43 -13.403 -0.169 4.071 1.00 5.03 N ATOM 583 CE2 TRP A 43 -13.765 0.531 2.952 1.00 4.98 C ATOM 584 CE3 TRP A 43 -13.093 2.543 1.800 1.00 4.89 C ATOM 585 CZ2 TRP A 43 -14.763 0.273 2.013 1.00 5.55 C ATOM 586 CZ3 TRP A 43 -14.082 2.285 0.869 1.00 5.64 C ATOM 587 CH2 TRP A 43 -14.903 1.157 0.979 1.00 5.89 C ATOM 0 H TRP A 43 -8.905 3.429 5.463 1.00 2.83 H new ATOM 0 HA TRP A 43 -9.562 0.987 3.997 1.00 3.22 H new ATOM 0 HB2 TRP A 43 -11.008 2.840 5.376 1.00 3.86 H new ATOM 0 HB3 TRP A 43 -11.121 3.509 3.760 1.00 3.86 H new ATOM 0 HD1 TRP A 43 -11.869 0.149 5.591 1.00 4.68 H new ATOM 0 HE1 TRP A 43 -13.838 -1.033 4.396 1.00 5.03 H new ATOM 0 HE3 TRP A 43 -12.461 3.414 1.704 1.00 4.89 H new ATOM 0 HZ2 TRP A 43 -15.402 -0.593 2.099 1.00 5.55 H new ATOM 0 HZ3 TRP A 43 -14.223 2.966 0.043 1.00 5.64 H new ATOM 0 HH2 TRP A 43 -15.663 0.981 0.232 1.00 5.89 H new ATOM 598 N ASP A 44 -8.258 3.589 2.730 1.00 2.95 N ATOM 599 CA ASP A 44 -7.717 4.245 1.550 1.00 3.01 C ATOM 600 C ASP A 44 -6.459 3.532 1.058 1.00 2.38 C ATOM 601 O ASP A 44 -5.510 3.337 1.823 1.00 1.93 O ATOM 602 CB ASP A 44 -7.407 5.709 1.869 1.00 3.23 C ATOM 603 CG ASP A 44 -6.696 6.416 0.733 1.00 3.54 C ATOM 604 OD1 ASP A 44 -7.373 6.812 -0.239 1.00 3.97 O ATOM 605 OD2 ASP A 44 -5.462 6.579 0.811 1.00 3.59 O ATOM 0 H ASP A 44 -7.911 3.969 3.611 1.00 2.95 H new ATOM 0 HA ASP A 44 -8.462 4.201 0.756 1.00 3.01 H new ATOM 0 HB2 ASP A 44 -8.336 6.233 2.093 1.00 3.23 H new ATOM 0 HB3 ASP A 44 -6.789 5.759 2.766 1.00 3.23 H new ATOM 610 N PRO A 45 -6.456 3.106 -0.217 1.00 2.70 N ATOM 611 CA PRO A 45 -5.306 2.455 -0.858 1.00 2.44 C ATOM 612 C PRO A 45 -4.239 3.470 -1.272 1.00 1.68 C ATOM 613 O PRO A 45 -4.436 4.238 -2.215 1.00 2.18 O ATOM 614 CB PRO A 45 -5.918 1.788 -2.105 1.00 3.51 C ATOM 615 CG PRO A 45 -7.396 1.983 -1.989 1.00 4.20 C ATOM 616 CD PRO A 45 -7.579 3.208 -1.148 1.00 3.68 C ATOM 0 HA PRO A 45 -4.805 1.755 -0.190 1.00 2.44 H new ATOM 0 HB2 PRO A 45 -5.534 2.242 -3.019 1.00 3.51 H new ATOM 0 HB3 PRO A 45 -5.666 0.728 -2.145 1.00 3.51 H new ATOM 0 HG2 PRO A 45 -7.852 2.110 -2.971 1.00 4.20 H new ATOM 0 HG3 PRO A 45 -7.870 1.117 -1.527 1.00 4.20 H new ATOM 0 HD2 PRO A 45 -7.536 4.121 -1.742 1.00 3.68 H new ATOM 0 HD3 PRO A 45 -8.539 3.209 -0.631 1.00 3.68 H new ATOM 624 N PRO A 46 -3.099 3.497 -0.569 1.00 1.32 N ATOM 625 CA PRO A 46 -2.039 4.470 -0.815 1.00 1.46 C ATOM 626 C PRO A 46 -1.122 4.125 -1.995 1.00 1.11 C ATOM 627 O PRO A 46 -1.289 4.654 -3.093 1.00 1.33 O ATOM 628 CB PRO A 46 -1.229 4.475 0.492 1.00 2.51 C ATOM 629 CG PRO A 46 -1.933 3.530 1.417 1.00 2.77 C ATOM 630 CD PRO A 46 -2.763 2.627 0.554 1.00 2.16 C ATOM 0 HA PRO A 46 -2.471 5.433 -1.085 1.00 1.46 H new ATOM 0 HB2 PRO A 46 -0.202 4.156 0.316 1.00 2.51 H new ATOM 0 HB3 PRO A 46 -1.183 5.477 0.919 1.00 2.51 H new ATOM 0 HG2 PRO A 46 -1.216 2.955 2.003 1.00 2.77 H new ATOM 0 HG3 PRO A 46 -2.559 4.074 2.124 1.00 2.77 H new ATOM 0 HD2 PRO A 46 -2.207 1.746 0.234 1.00 2.16 H new ATOM 0 HD3 PRO A 46 -3.653 2.271 1.074 1.00 2.16 H new ATOM 638 N THR A 47 -0.168 3.219 -1.773 1.00 0.89 N ATOM 639 CA THR A 47 0.956 3.041 -2.661 1.00 1.13 C ATOM 640 C THR A 47 1.672 1.780 -2.248 1.00 1.14 C ATOM 641 O THR A 47 2.102 1.639 -1.108 1.00 1.87 O ATOM 642 CB THR A 47 1.917 4.254 -2.585 1.00 1.77 C ATOM 643 OG1 THR A 47 1.217 5.473 -2.869 1.00 2.46 O ATOM 644 CG2 THR A 47 3.059 4.111 -3.563 1.00 2.43 C ATOM 0 H THR A 47 -0.163 2.593 -0.968 1.00 0.89 H new ATOM 0 HA THR A 47 0.608 2.964 -3.691 1.00 1.13 H new ATOM 0 HB THR A 47 2.316 4.285 -1.571 1.00 1.77 H new ATOM 0 HG1 THR A 47 0.382 5.269 -3.339 1.00 2.46 H new ATOM 0 HG21 THR A 47 3.715 4.978 -3.485 1.00 2.43 H new ATOM 0 HG22 THR A 47 3.623 3.207 -3.334 1.00 2.43 H new ATOM 0 HG23 THR A 47 2.664 4.045 -4.577 1.00 2.43 H new ATOM 652 N TRP A 48 1.755 0.871 -3.185 1.00 1.17 N ATOM 653 CA TRP A 48 2.231 -0.473 -2.949 1.00 1.56 C ATOM 654 C TRP A 48 3.733 -0.503 -2.764 1.00 1.48 C ATOM 655 O TRP A 48 4.310 -1.483 -2.295 1.00 2.04 O ATOM 656 CB TRP A 48 1.812 -1.289 -4.144 1.00 2.04 C ATOM 657 CG TRP A 48 2.234 -2.728 -4.106 1.00 2.58 C ATOM 658 CD1 TRP A 48 2.049 -3.609 -3.079 1.00 3.01 C ATOM 659 CD2 TRP A 48 2.895 -3.458 -5.147 1.00 3.21 C ATOM 660 NE1 TRP A 48 2.566 -4.837 -3.410 1.00 3.46 N ATOM 661 CE2 TRP A 48 3.092 -4.771 -4.675 1.00 3.56 C ATOM 662 CE3 TRP A 48 3.346 -3.129 -6.428 1.00 3.92 C ATOM 663 CZ2 TRP A 48 3.715 -5.751 -5.440 1.00 4.28 C ATOM 664 CZ3 TRP A 48 3.965 -4.105 -7.186 1.00 4.82 C ATOM 665 CH2 TRP A 48 4.144 -5.401 -6.690 1.00 4.88 C ATOM 0 H TRP A 48 1.489 1.045 -4.154 1.00 1.17 H new ATOM 0 HA TRP A 48 1.807 -0.879 -2.030 1.00 1.56 H new ATOM 0 HB2 TRP A 48 0.726 -1.246 -4.232 1.00 2.04 H new ATOM 0 HB3 TRP A 48 2.223 -0.829 -5.042 1.00 2.04 H new ATOM 0 HD1 TRP A 48 1.566 -3.374 -2.142 1.00 3.01 H new ATOM 0 HE1 TRP A 48 2.560 -5.664 -2.813 1.00 3.46 H new ATOM 0 HE3 TRP A 48 3.213 -2.131 -6.818 1.00 3.92 H new ATOM 0 HZ2 TRP A 48 3.855 -6.752 -5.060 1.00 4.28 H new ATOM 0 HZ3 TRP A 48 4.317 -3.863 -8.178 1.00 4.82 H new ATOM 0 HH2 TRP A 48 4.631 -6.141 -7.308 1.00 4.88 H new ATOM 676 N GLU A 49 4.350 0.582 -3.145 1.00 1.05 N ATOM 677 CA GLU A 49 5.774 0.724 -3.043 1.00 1.17 C ATOM 678 C GLU A 49 6.162 1.399 -1.753 1.00 1.71 C ATOM 679 O GLU A 49 6.792 0.801 -0.885 1.00 2.32 O ATOM 680 CB GLU A 49 6.299 1.436 -4.272 1.00 1.18 C ATOM 681 CG GLU A 49 5.269 2.313 -4.927 1.00 1.62 C ATOM 682 CD GLU A 49 5.691 2.825 -6.292 1.00 2.47 C ATOM 683 OE1 GLU A 49 5.810 2.011 -7.227 1.00 2.83 O ATOM 684 OE2 GLU A 49 5.896 4.048 -6.435 1.00 3.23 O ATOM 0 H GLU A 49 3.876 1.396 -3.537 1.00 1.05 H new ATOM 0 HA GLU A 49 6.241 -0.261 -3.011 1.00 1.17 H new ATOM 0 HB2 GLU A 49 7.161 2.043 -3.993 1.00 1.18 H new ATOM 0 HB3 GLU A 49 6.649 0.696 -4.992 1.00 1.18 H new ATOM 0 HG2 GLU A 49 4.339 1.754 -5.029 1.00 1.62 H new ATOM 0 HG3 GLU A 49 5.061 3.163 -4.277 1.00 1.62 H new