USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=13 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 14 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 23 THR OG1 : rot 14:sc= 0.124 USER MOD Set 1.3: A 47 THR OG1 : rot -76:sc=-0.000461 USER MOD Set 2.1: A 35 HIS :FLIP no HD1:sc= -1.41 F(o=-20,f=-18) USER MOD Set 2.2: A 40 GLN :FLIP amide:sc= -4.89! C(o=-28!,f=-18!) USER MOD Set 2.3: A 42 GLN :FLIP amide:sc= -11.9! C(o=-23!,f=-18!) USER MOD Set 3.1: A 22 LYS NZ :NH3+ 171:sc= 1.06 (180deg=0) USER MOD Set 3.2: A 32 TYR OH : rot 180:sc= 0.911 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -11.6! C(o=-12!,f=-14!) USER MOD Single : A 30 LYS NZ :NH3+ 171:sc= -0.0117 (180deg=-0.144) USER MOD Single : A 33 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= -1.78! USER MOD Single : A 41 THR OG1 : rot -79:sc= 0.737 USER MOD ----------------------------------------------------------------- ATOM 43 N PRO A 12 10.713 -0.714 -3.800 1.00 2.61 N ATOM 44 CA PRO A 12 9.392 -0.217 -3.436 1.00 2.24 C ATOM 45 C PRO A 12 9.428 0.811 -2.313 1.00 1.99 C ATOM 46 O PRO A 12 10.426 0.952 -1.608 1.00 2.18 O ATOM 47 CB PRO A 12 8.685 -1.483 -2.986 1.00 2.29 C ATOM 48 CG PRO A 12 9.772 -2.259 -2.361 1.00 2.48 C ATOM 49 CD PRO A 12 10.937 -2.075 -3.271 1.00 2.84 C ATOM 0 HA PRO A 12 8.905 0.307 -4.258 1.00 2.24 H new ATOM 0 HB2 PRO A 12 7.883 -1.269 -2.280 1.00 2.29 H new ATOM 0 HB3 PRO A 12 8.238 -2.016 -3.825 1.00 2.29 H new ATOM 0 HG2 PRO A 12 9.992 -1.896 -1.357 1.00 2.48 H new ATOM 0 HG3 PRO A 12 9.504 -3.312 -2.267 1.00 2.48 H new ATOM 0 HD2 PRO A 12 11.885 -2.153 -2.739 1.00 2.84 H new ATOM 0 HD3 PRO A 12 10.955 -2.822 -4.065 1.00 2.84 H new ATOM 57 N LYS A 13 8.346 1.553 -2.194 1.00 1.96 N ATOM 58 CA LYS A 13 8.146 2.465 -1.084 1.00 2.02 C ATOM 59 C LYS A 13 7.533 1.702 0.080 1.00 1.82 C ATOM 60 O LYS A 13 6.912 0.662 -0.133 1.00 1.71 O ATOM 61 CB LYS A 13 7.233 3.628 -1.479 1.00 2.45 C ATOM 62 CG LYS A 13 7.668 4.369 -2.738 1.00 2.63 C ATOM 63 CD LYS A 13 9.109 4.847 -2.641 1.00 3.03 C ATOM 64 CE LYS A 13 9.326 5.756 -1.441 1.00 3.46 C ATOM 65 NZ LYS A 13 10.756 6.130 -1.292 1.00 3.80 N ATOM 0 H LYS A 13 7.578 1.541 -2.865 1.00 1.96 H new ATOM 0 HA LYS A 13 9.112 2.880 -0.795 1.00 2.02 H new ATOM 0 HB2 LYS A 13 6.223 3.247 -1.627 1.00 2.45 H new ATOM 0 HB3 LYS A 13 7.189 4.337 -0.652 1.00 2.45 H new ATOM 0 HG2 LYS A 13 7.560 3.713 -3.602 1.00 2.63 H new ATOM 0 HG3 LYS A 13 7.012 5.224 -2.902 1.00 2.63 H new ATOM 0 HD2 LYS A 13 9.773 3.986 -2.569 1.00 3.03 H new ATOM 0 HD3 LYS A 13 9.377 5.380 -3.553 1.00 3.03 H new ATOM 0 HE2 LYS A 13 8.723 6.657 -1.552 1.00 3.46 H new ATOM 0 HE3 LYS A 13 8.984 5.253 -0.536 1.00 3.46 H new ATOM 0 HZ1 LYS A 13 10.868 6.750 -0.465 1.00 3.80 H new ATOM 0 HZ2 LYS A 13 11.328 5.271 -1.161 1.00 3.80 H new ATOM 0 HZ3 LYS A 13 11.075 6.631 -2.146 1.00 3.80 H new ATOM 79 N THR A 14 7.697 2.240 1.289 1.00 2.04 N ATOM 80 CA THR A 14 7.253 1.596 2.521 1.00 1.99 C ATOM 81 C THR A 14 7.400 0.077 2.450 1.00 1.71 C ATOM 82 O THR A 14 6.424 -0.668 2.369 1.00 1.89 O ATOM 83 CB THR A 14 5.810 1.991 2.849 1.00 2.44 C ATOM 84 OG1 THR A 14 5.588 3.348 2.441 1.00 2.91 O ATOM 85 CG2 THR A 14 5.564 1.875 4.339 1.00 2.87 C ATOM 0 H THR A 14 8.146 3.143 1.440 1.00 2.04 H new ATOM 0 HA THR A 14 7.898 1.947 3.326 1.00 1.99 H new ATOM 0 HB THR A 14 5.129 1.324 2.320 1.00 2.44 H new ATOM 0 HG1 THR A 14 4.665 3.605 2.647 1.00 2.91 H new ATOM 0 HG21 THR A 14 4.535 2.158 4.561 1.00 2.87 H new ATOM 0 HG22 THR A 14 5.734 0.846 4.657 1.00 2.87 H new ATOM 0 HG23 THR A 14 6.246 2.537 4.873 1.00 2.87 H new ATOM 93 N ILE A 15 8.645 -0.345 2.529 1.00 1.40 N ATOM 94 CA ILE A 15 9.058 -1.700 2.265 1.00 1.21 C ATOM 95 C ILE A 15 8.801 -2.537 3.493 1.00 1.04 C ATOM 96 O ILE A 15 8.909 -2.031 4.604 1.00 1.10 O ATOM 97 CB ILE A 15 10.548 -1.719 1.899 1.00 1.26 C ATOM 98 CG1 ILE A 15 10.856 -0.510 1.009 1.00 1.45 C ATOM 99 CG2 ILE A 15 10.914 -3.021 1.198 1.00 1.42 C ATOM 100 CD1 ILE A 15 12.330 -0.342 0.691 1.00 1.64 C ATOM 0 H ILE A 15 9.418 0.268 2.787 1.00 1.40 H new ATOM 0 HA ILE A 15 8.492 -2.111 1.429 1.00 1.21 H new ATOM 0 HB ILE A 15 11.148 -1.659 2.807 1.00 1.26 H new ATOM 0 HG12 ILE A 15 10.302 -0.607 0.076 1.00 1.45 H new ATOM 0 HG13 ILE A 15 10.495 0.393 1.501 1.00 1.45 H new ATOM 0 HG21 ILE A 15 11.975 -3.014 0.947 1.00 1.42 H new ATOM 0 HG22 ILE A 15 10.703 -3.862 1.859 1.00 1.42 H new ATOM 0 HG23 ILE A 15 10.326 -3.121 0.285 1.00 1.42 H new ATOM 0 HD11 ILE A 15 12.468 0.534 0.058 1.00 1.64 H new ATOM 0 HD12 ILE A 15 12.890 -0.212 1.617 1.00 1.64 H new ATOM 0 HD13 ILE A 15 12.693 -1.228 0.169 1.00 1.64 H new ATOM 112 N VAL A 16 8.482 -3.806 3.296 1.00 0.99 N ATOM 113 CA VAL A 16 7.909 -4.616 4.355 1.00 0.91 C ATOM 114 C VAL A 16 8.829 -4.700 5.563 1.00 0.81 C ATOM 115 O VAL A 16 9.888 -5.330 5.526 1.00 0.90 O ATOM 116 CB VAL A 16 7.618 -6.053 3.866 1.00 1.08 C ATOM 117 CG1 VAL A 16 7.016 -6.903 4.976 1.00 1.44 C ATOM 118 CG2 VAL A 16 6.705 -6.040 2.660 1.00 1.52 C ATOM 0 H VAL A 16 8.611 -4.296 2.411 1.00 0.99 H new ATOM 0 HA VAL A 16 6.979 -4.127 4.644 1.00 0.91 H new ATOM 0 HB VAL A 16 8.569 -6.499 3.575 1.00 1.08 H new ATOM 0 HG11 VAL A 16 6.823 -7.908 4.601 1.00 1.44 H new ATOM 0 HG12 VAL A 16 7.713 -6.956 5.812 1.00 1.44 H new ATOM 0 HG13 VAL A 16 6.081 -6.455 5.311 1.00 1.44 H new ATOM 0 HG21 VAL A 16 6.516 -7.063 2.336 1.00 1.52 H new ATOM 0 HG22 VAL A 16 5.761 -5.563 2.923 1.00 1.52 H new ATOM 0 HG23 VAL A 16 7.179 -5.485 1.851 1.00 1.52 H new ATOM 128 N LEU A 17 8.407 -4.031 6.624 1.00 0.74 N ATOM 129 CA LEU A 17 8.982 -4.227 7.929 1.00 0.79 C ATOM 130 C LEU A 17 8.376 -5.508 8.468 1.00 0.84 C ATOM 131 O LEU A 17 7.233 -5.803 8.123 1.00 0.87 O ATOM 132 CB LEU A 17 8.678 -3.035 8.847 1.00 0.86 C ATOM 133 CG LEU A 17 9.218 -1.685 8.390 1.00 0.98 C ATOM 134 CD1 LEU A 17 8.310 -1.046 7.344 1.00 1.03 C ATOM 135 CD2 LEU A 17 9.406 -0.751 9.573 1.00 1.27 C ATOM 0 H LEU A 17 7.657 -3.340 6.597 1.00 0.74 H new ATOM 0 HA LEU A 17 10.068 -4.301 7.878 1.00 0.79 H new ATOM 0 HB2 LEU A 17 7.597 -2.953 8.957 1.00 0.86 H new ATOM 0 HB3 LEU A 17 9.084 -3.250 9.836 1.00 0.86 H new ATOM 0 HG LEU A 17 10.190 -1.859 7.928 1.00 0.98 H new ATOM 0 HD11 LEU A 17 8.725 -0.085 7.040 1.00 1.03 H new ATOM 0 HD12 LEU A 17 8.238 -1.701 6.476 1.00 1.03 H new ATOM 0 HD13 LEU A 17 7.317 -0.895 7.768 1.00 1.03 H new ATOM 0 HD21 LEU A 17 9.792 0.206 9.223 1.00 1.27 H new ATOM 0 HD22 LEU A 17 8.448 -0.596 10.070 1.00 1.27 H new ATOM 0 HD23 LEU A 17 10.113 -1.192 10.276 1.00 1.27 H new ATOM 147 N PRO A 18 9.106 -6.258 9.315 1.00 1.02 N ATOM 148 CA PRO A 18 8.811 -7.648 9.653 1.00 1.21 C ATOM 149 C PRO A 18 7.365 -8.110 9.348 1.00 1.32 C ATOM 150 O PRO A 18 7.186 -8.912 8.426 1.00 2.22 O ATOM 151 CB PRO A 18 9.183 -7.702 11.129 1.00 1.49 C ATOM 152 CG PRO A 18 10.319 -6.731 11.272 1.00 1.52 C ATOM 153 CD PRO A 18 10.279 -5.799 10.071 1.00 1.20 C ATOM 0 HA PRO A 18 9.368 -8.353 9.036 1.00 1.21 H new ATOM 0 HB2 PRO A 18 8.340 -7.421 11.760 1.00 1.49 H new ATOM 0 HB3 PRO A 18 9.482 -8.707 11.425 1.00 1.49 H new ATOM 0 HG2 PRO A 18 10.225 -6.166 12.199 1.00 1.52 H new ATOM 0 HG3 PRO A 18 11.271 -7.259 11.316 1.00 1.52 H new ATOM 0 HD2 PRO A 18 10.177 -4.757 10.375 1.00 1.20 H new ATOM 0 HD3 PRO A 18 11.191 -5.870 9.478 1.00 1.20 H new ATOM 161 N PRO A 19 6.301 -7.659 10.069 1.00 0.98 N ATOM 162 CA PRO A 19 4.944 -8.032 9.710 1.00 0.97 C ATOM 163 C PRO A 19 4.057 -6.905 9.153 1.00 0.94 C ATOM 164 O PRO A 19 3.074 -7.183 8.463 1.00 1.54 O ATOM 165 CB PRO A 19 4.418 -8.484 11.067 1.00 1.27 C ATOM 166 CG PRO A 19 5.106 -7.577 12.062 1.00 1.76 C ATOM 167 CD PRO A 19 6.287 -6.935 11.346 1.00 1.60 C ATOM 0 HA PRO A 19 4.931 -8.758 8.897 1.00 0.97 H new ATOM 0 HB2 PRO A 19 3.334 -8.386 11.125 1.00 1.27 H new ATOM 0 HB3 PRO A 19 4.654 -9.531 11.255 1.00 1.27 H new ATOM 0 HG2 PRO A 19 4.418 -6.815 12.428 1.00 1.76 H new ATOM 0 HG3 PRO A 19 5.444 -8.144 12.929 1.00 1.76 H new ATOM 0 HD2 PRO A 19 6.145 -5.863 11.206 1.00 1.60 H new ATOM 0 HD3 PRO A 19 7.218 -7.064 11.898 1.00 1.60 H new ATOM 175 N ASN A 20 4.393 -5.655 9.432 1.00 0.62 N ATOM 176 CA ASN A 20 3.505 -4.546 9.125 1.00 0.54 C ATOM 177 C ASN A 20 4.307 -3.249 9.109 1.00 0.37 C ATOM 178 O ASN A 20 5.524 -3.335 8.952 1.00 0.39 O ATOM 179 CB ASN A 20 2.321 -4.537 10.100 1.00 0.74 C ATOM 180 CG ASN A 20 1.217 -3.641 9.655 1.00 0.88 C ATOM 181 OD1 ASN A 20 1.085 -3.351 8.472 1.00 1.61 O ATOM 182 ND2 ASN A 20 0.396 -3.236 10.597 1.00 1.10 N ATOM 0 H ASN A 20 5.273 -5.384 9.870 1.00 0.62 H new ATOM 0 HA ASN A 20 3.071 -4.657 8.131 1.00 0.54 H new ATOM 0 HB2 ASN A 20 1.938 -5.552 10.210 1.00 0.74 H new ATOM 0 HB3 ASN A 20 2.668 -4.219 11.083 1.00 0.74 H new ATOM 0 HD21 ASN A 20 -0.403 -2.648 10.359 1.00 1.10 H new ATOM 0 HD22 ASN A 20 0.557 -3.510 11.566 1.00 1.10 H new ATOM 189 N TRP A 21 3.647 -2.068 9.247 1.00 0.30 N ATOM 190 CA TRP A 21 4.288 -0.770 9.026 1.00 0.28 C ATOM 191 C TRP A 21 4.424 -0.490 7.541 1.00 0.26 C ATOM 192 O TRP A 21 4.944 0.539 7.119 1.00 0.40 O ATOM 193 CB TRP A 21 5.642 -0.761 9.630 1.00 0.37 C ATOM 194 CG TRP A 21 5.711 -0.351 11.075 1.00 0.66 C ATOM 195 CD1 TRP A 21 5.034 0.675 11.665 1.00 1.26 C ATOM 196 CD2 TRP A 21 6.531 -0.929 12.101 1.00 1.47 C ATOM 197 NE1 TRP A 21 5.361 0.757 12.996 1.00 1.47 N ATOM 198 CE2 TRP A 21 6.283 -0.214 13.287 1.00 1.59 C ATOM 199 CE3 TRP A 21 7.443 -1.987 12.133 1.00 2.49 C ATOM 200 CZ2 TRP A 21 6.916 -0.523 14.489 1.00 2.36 C ATOM 201 CZ3 TRP A 21 8.073 -2.290 13.324 1.00 3.35 C ATOM 202 CH2 TRP A 21 7.806 -1.561 14.489 1.00 3.20 C ATOM 0 H TRP A 21 2.664 -2.003 9.513 1.00 0.30 H new ATOM 0 HA TRP A 21 3.666 -0.004 9.489 1.00 0.28 H new ATOM 0 HB2 TRP A 21 6.069 -1.759 9.534 1.00 0.37 H new ATOM 0 HB3 TRP A 21 6.273 -0.088 9.050 1.00 0.37 H new ATOM 0 HD1 TRP A 21 4.340 1.329 11.158 1.00 1.26 H new ATOM 0 HE1 TRP A 21 4.980 1.431 13.660 1.00 1.47 H new ATOM 0 HE3 TRP A 21 7.652 -2.559 11.241 1.00 2.49 H new ATOM 0 HZ2 TRP A 21 6.711 0.038 15.389 1.00 2.36 H new ATOM 0 HZ3 TRP A 21 8.783 -3.103 13.357 1.00 3.35 H new ATOM 0 HH2 TRP A 21 8.313 -1.824 15.406 1.00 3.20 H new ATOM 213 N LYS A 22 3.931 -1.430 6.783 1.00 0.25 N ATOM 214 CA LYS A 22 4.120 -1.485 5.340 1.00 0.30 C ATOM 215 C LYS A 22 2.875 -1.048 4.571 1.00 0.32 C ATOM 216 O LYS A 22 1.796 -0.866 5.145 1.00 0.31 O ATOM 217 CB LYS A 22 4.471 -2.915 4.948 1.00 0.40 C ATOM 218 CG LYS A 22 4.011 -3.906 5.982 1.00 0.42 C ATOM 219 CD LYS A 22 3.803 -5.300 5.404 1.00 0.61 C ATOM 220 CE LYS A 22 2.598 -5.337 4.471 1.00 1.05 C ATOM 221 NZ LYS A 22 2.283 -6.715 4.007 1.00 1.39 N ATOM 0 H LYS A 22 3.373 -2.201 7.149 1.00 0.25 H new ATOM 0 HA LYS A 22 4.923 -0.795 5.082 1.00 0.30 H new ATOM 0 HB2 LYS A 22 4.012 -3.152 3.988 1.00 0.40 H new ATOM 0 HB3 LYS A 22 5.550 -3.002 4.816 1.00 0.40 H new ATOM 0 HG2 LYS A 22 4.746 -3.955 6.785 1.00 0.42 H new ATOM 0 HG3 LYS A 22 3.078 -3.557 6.425 1.00 0.42 H new ATOM 0 HD2 LYS A 22 4.696 -5.608 4.861 1.00 0.61 H new ATOM 0 HD3 LYS A 22 3.661 -6.015 6.214 1.00 0.61 H new ATOM 0 HE2 LYS A 22 1.731 -4.922 4.985 1.00 1.05 H new ATOM 0 HE3 LYS A 22 2.791 -4.701 3.607 1.00 1.05 H new ATOM 0 HZ1 LYS A 22 1.373 -6.712 3.503 1.00 1.39 H new ATOM 0 HZ2 LYS A 22 3.033 -7.046 3.367 1.00 1.39 H new ATOM 0 HZ3 LYS A 22 2.222 -7.352 4.827 1.00 1.39 H new ATOM 235 N THR A 23 3.047 -0.901 3.263 1.00 0.43 N ATOM 236 CA THR A 23 1.970 -0.593 2.351 1.00 0.49 C ATOM 237 C THR A 23 2.110 -1.458 1.109 1.00 0.56 C ATOM 238 O THR A 23 3.097 -1.375 0.382 1.00 0.74 O ATOM 239 CB THR A 23 2.009 0.883 1.932 1.00 0.69 C ATOM 240 OG1 THR A 23 3.183 1.149 1.147 1.00 0.83 O ATOM 241 CG2 THR A 23 2.036 1.785 3.147 1.00 0.74 C ATOM 0 H THR A 23 3.954 -0.995 2.807 1.00 0.43 H new ATOM 0 HA THR A 23 1.023 -0.790 2.854 1.00 0.49 H new ATOM 0 HB THR A 23 1.112 1.083 1.345 1.00 0.69 H new ATOM 0 HG1 THR A 23 3.584 0.302 0.861 1.00 0.83 H new ATOM 0 HG21 THR A 23 2.063 2.826 2.826 1.00 0.74 H new ATOM 0 HG22 THR A 23 1.143 1.614 3.747 1.00 0.74 H new ATOM 0 HG23 THR A 23 2.922 1.566 3.743 1.00 0.74 H new ATOM 249 N ALA A 24 1.096 -2.245 0.864 1.00 0.52 N ATOM 250 CA ALA A 24 1.101 -3.233 -0.211 1.00 0.64 C ATOM 251 C ALA A 24 -0.311 -3.556 -0.659 1.00 0.47 C ATOM 252 O ALA A 24 -1.271 -3.119 -0.036 1.00 0.34 O ATOM 253 CB ALA A 24 1.762 -4.496 0.258 1.00 0.84 C ATOM 0 H ALA A 24 0.230 -2.227 1.403 1.00 0.52 H new ATOM 0 HA ALA A 24 1.652 -2.811 -1.051 1.00 0.64 H new ATOM 0 HB1 ALA A 24 1.762 -5.228 -0.549 1.00 0.84 H new ATOM 0 HB2 ALA A 24 2.789 -4.281 0.553 1.00 0.84 H new ATOM 0 HB3 ALA A 24 1.216 -4.897 1.112 1.00 0.84 H new ATOM 259 N ARG A 25 -0.448 -4.334 -1.726 1.00 0.55 N ATOM 260 CA ARG A 25 -1.760 -4.826 -2.116 1.00 0.43 C ATOM 261 C ARG A 25 -1.893 -6.299 -1.852 1.00 0.53 C ATOM 262 O ARG A 25 -0.948 -7.075 -2.009 1.00 0.70 O ATOM 263 CB ARG A 25 -2.114 -4.633 -3.577 1.00 0.47 C ATOM 264 CG ARG A 25 -1.875 -3.262 -4.155 1.00 1.25 C ATOM 265 CD ARG A 25 -2.252 -3.263 -5.625 1.00 1.32 C ATOM 266 NE ARG A 25 -2.404 -1.916 -6.171 1.00 1.83 N ATOM 267 CZ ARG A 25 -2.142 -1.597 -7.438 1.00 2.11 C ATOM 268 NH1 ARG A 25 -1.740 -2.532 -8.294 1.00 2.05 N ATOM 269 NH2 ARG A 25 -2.291 -0.343 -7.851 1.00 2.82 N ATOM 0 H ARG A 25 0.320 -4.633 -2.327 1.00 0.55 H new ATOM 0 HA ARG A 25 -2.437 -4.225 -1.509 1.00 0.43 H new ATOM 0 HB2 ARG A 25 -1.544 -5.354 -4.163 1.00 0.47 H new ATOM 0 HB3 ARG A 25 -3.168 -4.878 -3.707 1.00 0.47 H new ATOM 0 HG2 ARG A 25 -2.466 -2.520 -3.617 1.00 1.25 H new ATOM 0 HG3 ARG A 25 -0.828 -2.983 -4.037 1.00 1.25 H new ATOM 0 HD2 ARG A 25 -1.488 -3.796 -6.191 1.00 1.32 H new ATOM 0 HD3 ARG A 25 -3.185 -3.811 -5.756 1.00 1.32 H new ATOM 0 HE ARG A 25 -2.729 -1.178 -5.547 1.00 1.83 H new ATOM 0 HH11 ARG A 25 -1.631 -3.497 -7.981 1.00 2.05 H new ATOM 0 HH12 ARG A 25 -1.540 -2.284 -9.263 1.00 2.05 H new ATOM 0 HH21 ARG A 25 -2.606 0.375 -7.198 1.00 2.82 H new ATOM 0 HH22 ARG A 25 -2.091 -0.098 -8.821 1.00 2.82 H new ATOM 283 N ASP A 26 -3.081 -6.656 -1.441 1.00 0.53 N ATOM 284 CA ASP A 26 -3.492 -8.041 -1.378 1.00 0.71 C ATOM 285 C ASP A 26 -3.629 -8.512 -2.822 1.00 0.69 C ATOM 286 O ASP A 26 -3.976 -7.707 -3.689 1.00 0.61 O ATOM 287 CB ASP A 26 -4.830 -8.141 -0.633 1.00 0.85 C ATOM 288 CG ASP A 26 -5.212 -9.562 -0.271 1.00 1.23 C ATOM 289 OD1 ASP A 26 -4.719 -10.068 0.762 1.00 2.02 O ATOM 290 OD2 ASP A 26 -6.006 -10.181 -1.008 1.00 1.52 O ATOM 0 H ASP A 26 -3.796 -5.995 -1.139 1.00 0.53 H new ATOM 0 HA ASP A 26 -2.773 -8.661 -0.842 1.00 0.71 H new ATOM 0 HB2 ASP A 26 -4.776 -7.544 0.277 1.00 0.85 H new ATOM 0 HB3 ASP A 26 -5.616 -7.708 -1.252 1.00 0.85 H new ATOM 295 N PRO A 27 -3.321 -9.798 -3.105 1.00 0.85 N ATOM 296 CA PRO A 27 -3.236 -10.348 -4.476 1.00 0.94 C ATOM 297 C PRO A 27 -4.396 -9.981 -5.409 1.00 0.88 C ATOM 298 O PRO A 27 -4.280 -10.144 -6.625 1.00 0.96 O ATOM 299 CB PRO A 27 -3.221 -11.855 -4.234 1.00 1.17 C ATOM 300 CG PRO A 27 -2.542 -12.008 -2.922 1.00 1.32 C ATOM 301 CD PRO A 27 -2.970 -10.824 -2.098 1.00 1.03 C ATOM 0 HA PRO A 27 -2.366 -9.941 -4.992 1.00 0.94 H new ATOM 0 HB2 PRO A 27 -4.231 -12.264 -4.210 1.00 1.17 H new ATOM 0 HB3 PRO A 27 -2.684 -12.380 -5.024 1.00 1.17 H new ATOM 0 HG2 PRO A 27 -2.828 -12.943 -2.441 1.00 1.32 H new ATOM 0 HG3 PRO A 27 -1.459 -12.030 -3.042 1.00 1.32 H new ATOM 0 HD2 PRO A 27 -3.821 -11.067 -1.462 1.00 1.03 H new ATOM 0 HD3 PRO A 27 -2.169 -10.483 -1.442 1.00 1.03 H new ATOM 309 N GLU A 28 -5.495 -9.478 -4.859 1.00 0.80 N ATOM 310 CA GLU A 28 -6.642 -9.091 -5.661 1.00 0.83 C ATOM 311 C GLU A 28 -6.410 -7.738 -6.344 1.00 0.68 C ATOM 312 O GLU A 28 -7.177 -7.343 -7.216 1.00 0.75 O ATOM 313 CB GLU A 28 -7.894 -9.035 -4.783 1.00 0.95 C ATOM 314 CG GLU A 28 -7.675 -8.281 -3.483 1.00 0.92 C ATOM 315 CD GLU A 28 -8.972 -7.954 -2.767 1.00 1.13 C ATOM 316 OE1 GLU A 28 -9.961 -7.625 -3.447 1.00 1.32 O ATOM 317 OE2 GLU A 28 -9.003 -8.019 -1.519 1.00 1.39 O ATOM 0 H GLU A 28 -5.613 -9.329 -3.857 1.00 0.80 H new ATOM 0 HA GLU A 28 -6.783 -9.839 -6.441 1.00 0.83 H new ATOM 0 HB2 GLU A 28 -8.701 -8.560 -5.341 1.00 0.95 H new ATOM 0 HB3 GLU A 28 -8.218 -10.051 -4.557 1.00 0.95 H new ATOM 0 HG2 GLU A 28 -7.042 -8.877 -2.825 1.00 0.92 H new ATOM 0 HG3 GLU A 28 -7.137 -7.356 -3.691 1.00 0.92 H new ATOM 324 N GLY A 29 -5.355 -7.027 -5.947 1.00 0.56 N ATOM 325 CA GLY A 29 -5.071 -5.743 -6.555 1.00 0.58 C ATOM 326 C GLY A 29 -5.578 -4.601 -5.706 1.00 0.52 C ATOM 327 O GLY A 29 -5.620 -3.453 -6.147 1.00 0.67 O ATOM 0 H GLY A 29 -4.699 -7.317 -5.221 1.00 0.56 H new ATOM 0 HA2 GLY A 29 -3.996 -5.639 -6.701 1.00 0.58 H new ATOM 0 HA3 GLY A 29 -5.533 -5.697 -7.541 1.00 0.58 H new ATOM 331 N LYS A 30 -5.972 -4.924 -4.483 1.00 0.43 N ATOM 332 CA LYS A 30 -6.484 -3.925 -3.560 1.00 0.50 C ATOM 333 C LYS A 30 -5.442 -3.624 -2.517 1.00 0.41 C ATOM 334 O LYS A 30 -4.975 -4.510 -1.801 1.00 0.38 O ATOM 335 CB LYS A 30 -7.783 -4.393 -2.904 1.00 0.66 C ATOM 336 CG LYS A 30 -8.876 -4.733 -3.902 1.00 1.36 C ATOM 337 CD LYS A 30 -9.321 -3.517 -4.699 1.00 1.78 C ATOM 338 CE LYS A 30 -10.295 -3.907 -5.798 1.00 2.43 C ATOM 339 NZ LYS A 30 -11.514 -4.557 -5.256 1.00 3.08 N ATOM 0 H LYS A 30 -5.946 -5.872 -4.107 1.00 0.43 H new ATOM 0 HA LYS A 30 -6.707 -3.016 -4.118 1.00 0.50 H new ATOM 0 HB2 LYS A 30 -7.576 -5.270 -2.291 1.00 0.66 H new ATOM 0 HB3 LYS A 30 -8.144 -3.613 -2.233 1.00 0.66 H new ATOM 0 HG2 LYS A 30 -8.516 -5.502 -4.585 1.00 1.36 H new ATOM 0 HG3 LYS A 30 -9.732 -5.152 -3.373 1.00 1.36 H new ATOM 0 HD2 LYS A 30 -9.791 -2.794 -4.032 1.00 1.78 H new ATOM 0 HD3 LYS A 30 -8.451 -3.028 -5.137 1.00 1.78 H new ATOM 0 HE2 LYS A 30 -10.578 -3.019 -6.363 1.00 2.43 H new ATOM 0 HE3 LYS A 30 -9.802 -4.585 -6.495 1.00 2.43 H new ATOM 0 HZ1 LYS A 30 -12.215 -4.669 -6.016 1.00 3.08 H new ATOM 0 HZ2 LYS A 30 -11.268 -5.492 -4.872 1.00 3.08 H new ATOM 0 HZ3 LYS A 30 -11.915 -3.967 -4.499 1.00 3.08 H new ATOM 353 N ILE A 31 -5.075 -2.370 -2.456 1.00 0.47 N ATOM 354 CA ILE A 31 -3.975 -1.945 -1.642 1.00 0.42 C ATOM 355 C ILE A 31 -4.419 -1.694 -0.212 1.00 0.44 C ATOM 356 O ILE A 31 -5.580 -1.371 0.049 1.00 0.58 O ATOM 357 CB ILE A 31 -3.312 -0.696 -2.244 1.00 0.53 C ATOM 358 CG1 ILE A 31 -1.823 -0.664 -1.890 1.00 0.51 C ATOM 359 CG2 ILE A 31 -4.018 0.583 -1.798 1.00 0.70 C ATOM 360 CD1 ILE A 31 -1.491 -0.005 -0.582 1.00 0.49 C ATOM 0 H ILE A 31 -5.533 -1.618 -2.971 1.00 0.47 H new ATOM 0 HA ILE A 31 -3.236 -2.746 -1.621 1.00 0.42 H new ATOM 0 HB ILE A 31 -3.406 -0.750 -3.329 1.00 0.53 H new ATOM 0 HG12 ILE A 31 -1.449 -1.688 -1.868 1.00 0.51 H new ATOM 0 HG13 ILE A 31 -1.288 -0.146 -2.686 1.00 0.51 H new ATOM 0 HG21 ILE A 31 -3.523 1.446 -2.243 1.00 0.70 H new ATOM 0 HG22 ILE A 31 -5.059 0.556 -2.121 1.00 0.70 H new ATOM 0 HG23 ILE A 31 -3.977 0.661 -0.712 1.00 0.70 H new ATOM 0 HD11 ILE A 31 -0.413 -0.034 -0.423 1.00 0.49 H new ATOM 0 HD12 ILE A 31 -1.828 1.032 -0.601 1.00 0.49 H new ATOM 0 HD13 ILE A 31 -1.991 -0.534 0.229 1.00 0.49 H new ATOM 372 N TYR A 32 -3.487 -1.856 0.700 1.00 0.38 N ATOM 373 CA TYR A 32 -3.739 -1.690 2.104 1.00 0.45 C ATOM 374 C TYR A 32 -2.464 -1.170 2.711 1.00 0.39 C ATOM 375 O TYR A 32 -1.373 -1.507 2.247 1.00 0.41 O ATOM 376 CB TYR A 32 -4.149 -3.025 2.755 1.00 0.57 C ATOM 377 CG TYR A 32 -3.080 -4.109 2.712 1.00 1.23 C ATOM 378 CD1 TYR A 32 -2.057 -4.148 3.651 1.00 2.19 C ATOM 379 CD2 TYR A 32 -3.093 -5.089 1.724 1.00 1.26 C ATOM 380 CE1 TYR A 32 -1.086 -5.132 3.611 1.00 3.16 C ATOM 381 CE2 TYR A 32 -2.128 -6.074 1.680 1.00 2.20 C ATOM 382 CZ TYR A 32 -1.128 -6.092 2.643 1.00 3.15 C ATOM 383 OH TYR A 32 -0.164 -7.076 2.578 1.00 4.14 O ATOM 0 H TYR A 32 -2.524 -2.109 0.480 1.00 0.38 H new ATOM 0 HA TYR A 32 -4.563 -0.996 2.269 1.00 0.45 H new ATOM 0 HB2 TYR A 32 -4.417 -2.839 3.795 1.00 0.57 H new ATOM 0 HB3 TYR A 32 -5.044 -3.397 2.257 1.00 0.57 H new ATOM 0 HD1 TYR A 32 -2.019 -3.397 4.426 1.00 2.19 H new ATOM 0 HD2 TYR A 32 -3.873 -5.078 0.977 1.00 1.26 H new ATOM 0 HE1 TYR A 32 -0.295 -5.140 4.346 1.00 3.16 H new ATOM 0 HE2 TYR A 32 -2.150 -6.824 0.903 1.00 2.20 H new ATOM 0 HH TYR A 32 -0.356 -7.673 1.825 1.00 4.14 H new ATOM 393 N TYR A 33 -2.562 -0.341 3.716 1.00 0.39 N ATOM 394 CA TYR A 33 -1.399 0.128 4.348 1.00 0.35 C ATOM 395 C TYR A 33 -1.662 0.048 5.829 1.00 0.35 C ATOM 396 O TYR A 33 -2.735 0.449 6.277 1.00 0.52 O ATOM 397 CB TYR A 33 -1.118 1.575 3.940 1.00 0.46 C ATOM 398 CG TYR A 33 -2.072 2.149 2.913 1.00 1.36 C ATOM 399 CD1 TYR A 33 -3.368 2.487 3.265 1.00 2.20 C ATOM 400 CD2 TYR A 33 -1.673 2.357 1.597 1.00 1.95 C ATOM 401 CE1 TYR A 33 -4.244 3.018 2.339 1.00 3.32 C ATOM 402 CE2 TYR A 33 -2.543 2.892 0.666 1.00 3.01 C ATOM 403 CZ TYR A 33 -3.818 3.189 1.015 1.00 3.65 C ATOM 404 OH TYR A 33 -4.696 3.760 0.123 1.00 4.80 O ATOM 0 H TYR A 33 -3.439 0.011 4.099 1.00 0.39 H new ATOM 0 HA TYR A 33 -0.530 -0.465 4.065 1.00 0.35 H new ATOM 0 HB2 TYR A 33 -1.149 2.200 4.832 1.00 0.46 H new ATOM 0 HB3 TYR A 33 -0.104 1.634 3.545 1.00 0.46 H new ATOM 0 HD1 TYR A 33 -3.699 2.333 4.281 1.00 2.20 H new ATOM 0 HD2 TYR A 33 -0.668 2.097 1.298 1.00 1.95 H new ATOM 0 HE1 TYR A 33 -5.245 3.298 2.632 1.00 3.32 H new ATOM 0 HE2 TYR A 33 -2.205 3.074 -0.344 1.00 3.01 H new ATOM 0 HH TYR A 33 -4.273 3.821 -0.759 1.00 4.80 H new ATOM 414 N TYR A 34 -0.715 -0.427 6.584 1.00 0.31 N ATOM 415 CA TYR A 34 -0.915 -0.575 8.015 1.00 0.39 C ATOM 416 C TYR A 34 0.391 -0.376 8.757 1.00 0.28 C ATOM 417 O TYR A 34 1.454 -0.662 8.231 1.00 0.42 O ATOM 418 CB TYR A 34 -1.494 -1.953 8.371 1.00 0.68 C ATOM 419 CG TYR A 34 -2.879 -2.241 7.833 1.00 0.95 C ATOM 420 CD1 TYR A 34 -4.007 -1.744 8.470 1.00 1.52 C ATOM 421 CD2 TYR A 34 -3.057 -2.997 6.682 1.00 1.05 C ATOM 422 CE1 TYR A 34 -5.274 -1.990 7.978 1.00 1.98 C ATOM 423 CE2 TYR A 34 -4.323 -3.250 6.184 1.00 1.42 C ATOM 424 CZ TYR A 34 -5.420 -2.801 6.853 1.00 1.86 C ATOM 425 OH TYR A 34 -6.689 -2.989 6.344 1.00 2.36 O ATOM 0 H TYR A 34 0.202 -0.720 6.246 1.00 0.31 H new ATOM 0 HA TYR A 34 -1.631 0.188 8.318 1.00 0.39 H new ATOM 0 HB2 TYR A 34 -0.813 -2.720 8.000 1.00 0.68 H new ATOM 0 HB3 TYR A 34 -1.519 -2.047 9.457 1.00 0.68 H new ATOM 0 HD1 TYR A 34 -3.892 -1.154 9.367 1.00 1.52 H new ATOM 0 HD2 TYR A 34 -2.194 -3.394 6.168 1.00 1.05 H new ATOM 0 HE1 TYR A 34 -6.140 -1.560 8.458 1.00 1.98 H new ATOM 0 HE2 TYR A 34 -4.441 -3.804 5.264 1.00 1.42 H new ATOM 0 HH TYR A 34 -6.643 -3.575 5.560 1.00 2.36 H new ATOM 435 N HIS A 35 0.307 0.154 9.960 1.00 0.29 N ATOM 436 CA HIS A 35 1.449 0.205 10.851 1.00 0.36 C ATOM 437 C HIS A 35 1.206 -0.719 12.033 1.00 0.37 C ATOM 438 O HIS A 35 0.158 -0.656 12.675 1.00 0.38 O ATOM 439 CB HIS A 35 1.734 1.632 11.325 1.00 0.56 C ATOM 440 CG HIS A 35 2.377 2.511 10.290 1.00 0.85 C ATOM 441 ND1 HIS A 35 2.167 2.624 8.957 1.00 1.43 N flip ATOM 442 CD2 HIS A 35 3.356 3.428 10.593 1.00 1.51 C flip ATOM 443 CE1 HIS A 35 3.012 3.597 8.486 1.00 1.86 C flip ATOM 444 NE2 HIS A 35 3.718 4.066 9.497 1.00 1.93 N flip ATOM 0 H HIS A 35 -0.546 0.558 10.346 1.00 0.29 H new ATOM 0 HA HIS A 35 2.330 -0.130 10.304 1.00 0.36 H new ATOM 0 HB2 HIS A 35 0.798 2.090 11.643 1.00 0.56 H new ATOM 0 HB3 HIS A 35 2.381 1.589 12.201 1.00 0.56 H new ATOM 0 HD2 HIS A 35 3.766 3.599 11.578 1.00 1.51 H new ATOM 0 HE1 HIS A 35 3.087 3.924 7.459 1.00 1.86 H new ATOM 0 HE2 HIS A 35 4.425 4.799 9.440 1.00 1.93 H new ATOM 453 N VAL A 36 2.187 -1.589 12.281 1.00 0.45 N ATOM 454 CA VAL A 36 2.068 -2.701 13.240 1.00 0.57 C ATOM 455 C VAL A 36 1.523 -2.270 14.598 1.00 0.68 C ATOM 456 O VAL A 36 0.859 -3.039 15.285 1.00 0.77 O ATOM 457 CB VAL A 36 3.432 -3.368 13.489 1.00 0.71 C ATOM 458 CG1 VAL A 36 3.263 -4.785 14.017 1.00 1.02 C ATOM 459 CG2 VAL A 36 4.287 -3.345 12.237 1.00 0.66 C ATOM 0 H VAL A 36 3.096 -1.545 11.820 1.00 0.45 H new ATOM 0 HA VAL A 36 1.366 -3.396 12.779 1.00 0.57 H new ATOM 0 HB VAL A 36 3.950 -2.791 14.255 1.00 0.71 H new ATOM 0 HG11 VAL A 36 4.244 -5.231 14.183 1.00 1.02 H new ATOM 0 HG12 VAL A 36 2.712 -4.760 14.957 1.00 1.02 H new ATOM 0 HG13 VAL A 36 2.712 -5.381 13.289 1.00 1.02 H new ATOM 0 HG21 VAL A 36 5.245 -3.823 12.442 1.00 0.66 H new ATOM 0 HG22 VAL A 36 3.777 -3.883 11.438 1.00 0.66 H new ATOM 0 HG23 VAL A 36 4.455 -2.313 11.930 1.00 0.66 H new ATOM 469 N ILE A 37 1.805 -1.036 14.950 1.00 0.71 N ATOM 470 CA ILE A 37 1.566 -0.532 16.304 1.00 0.86 C ATOM 471 C ILE A 37 0.109 -0.662 16.762 1.00 0.81 C ATOM 472 O ILE A 37 -0.178 -1.261 17.797 1.00 0.96 O ATOM 473 CB ILE A 37 1.968 0.960 16.397 1.00 0.95 C ATOM 474 CG1 ILE A 37 1.436 1.754 15.184 1.00 0.85 C ATOM 475 CG2 ILE A 37 3.481 1.094 16.503 1.00 1.15 C ATOM 476 CD1 ILE A 37 1.660 3.248 15.292 1.00 1.13 C ATOM 0 H ILE A 37 2.206 -0.346 14.315 1.00 0.71 H new ATOM 0 HA ILE A 37 2.178 -1.152 16.960 1.00 0.86 H new ATOM 0 HB ILE A 37 1.517 1.379 17.296 1.00 0.95 H new ATOM 0 HG12 ILE A 37 1.920 1.387 14.279 1.00 0.85 H new ATOM 0 HG13 ILE A 37 0.369 1.562 15.074 1.00 0.85 H new ATOM 0 HG21 ILE A 37 3.749 2.149 16.568 1.00 1.15 H new ATOM 0 HG22 ILE A 37 3.831 0.575 17.396 1.00 1.15 H new ATOM 0 HG23 ILE A 37 3.948 0.654 15.622 1.00 1.15 H new ATOM 0 HD11 ILE A 37 1.261 3.741 14.405 1.00 1.13 H new ATOM 0 HD12 ILE A 37 1.152 3.629 16.178 1.00 1.13 H new ATOM 0 HD13 ILE A 37 2.728 3.451 15.370 1.00 1.13 H new ATOM 488 N THR A 38 -0.797 -0.104 15.991 1.00 0.66 N ATOM 489 CA THR A 38 -2.204 -0.104 16.327 1.00 0.68 C ATOM 490 C THR A 38 -2.984 -0.889 15.295 1.00 0.66 C ATOM 491 O THR A 38 -4.208 -1.007 15.378 1.00 0.76 O ATOM 492 CB THR A 38 -2.739 1.332 16.432 1.00 0.72 C ATOM 493 OG1 THR A 38 -2.111 2.143 15.434 1.00 1.11 O ATOM 494 CG2 THR A 38 -2.468 1.916 17.813 1.00 1.09 C ATOM 0 H THR A 38 -0.579 0.364 15.111 1.00 0.66 H new ATOM 0 HA THR A 38 -2.329 -0.582 17.299 1.00 0.68 H new ATOM 0 HB THR A 38 -3.817 1.315 16.275 1.00 0.72 H new ATOM 0 HG1 THR A 38 -2.451 3.060 15.496 1.00 1.11 H new ATOM 0 HG21 THR A 38 -2.857 2.933 17.861 1.00 1.09 H new ATOM 0 HG22 THR A 38 -2.959 1.304 18.570 1.00 1.09 H new ATOM 0 HG23 THR A 38 -1.394 1.929 17.998 1.00 1.09 H new ATOM 502 N ARG A 39 -2.244 -1.423 14.311 1.00 0.61 N ATOM 503 CA ARG A 39 -2.835 -2.068 13.143 1.00 0.71 C ATOM 504 C ARG A 39 -3.625 -1.026 12.366 1.00 0.71 C ATOM 505 O ARG A 39 -4.663 -1.303 11.763 1.00 0.92 O ATOM 506 CB ARG A 39 -3.705 -3.242 13.584 1.00 0.96 C ATOM 507 CG ARG A 39 -2.986 -4.117 14.595 1.00 1.07 C ATOM 508 CD ARG A 39 -3.956 -4.983 15.378 1.00 1.47 C ATOM 509 NE ARG A 39 -3.286 -5.720 16.449 1.00 2.18 N ATOM 510 CZ ARG A 39 -3.861 -6.045 17.608 1.00 2.79 C ATOM 511 NH1 ARG A 39 -5.121 -5.699 17.855 1.00 2.77 N ATOM 512 NH2 ARG A 39 -3.172 -6.715 18.523 1.00 3.79 N ATOM 0 H ARG A 39 -1.224 -1.417 14.308 1.00 0.61 H new ATOM 0 HA ARG A 39 -2.062 -2.472 12.490 1.00 0.71 H new ATOM 0 HB2 ARG A 39 -4.631 -2.867 14.019 1.00 0.96 H new ATOM 0 HB3 ARG A 39 -3.980 -3.839 12.715 1.00 0.96 H new ATOM 0 HG2 ARG A 39 -2.266 -4.752 14.079 1.00 1.07 H new ATOM 0 HG3 ARG A 39 -2.421 -3.489 15.284 1.00 1.07 H new ATOM 0 HD2 ARG A 39 -4.740 -4.357 15.804 1.00 1.47 H new ATOM 0 HD3 ARG A 39 -4.442 -5.687 14.702 1.00 1.47 H new ATOM 0 HE ARG A 39 -2.318 -6.003 16.300 1.00 2.18 H new ATOM 0 HH11 ARG A 39 -5.654 -5.182 17.156 1.00 2.77 H new ATOM 0 HH12 ARG A 39 -5.554 -5.951 18.743 1.00 2.77 H new ATOM 0 HH21 ARG A 39 -2.204 -6.981 18.340 1.00 3.79 H new ATOM 0 HH22 ARG A 39 -3.610 -6.964 19.410 1.00 3.79 H new ATOM 526 N GLN A 40 -3.090 0.188 12.408 1.00 0.58 N ATOM 527 CA GLN A 40 -3.716 1.355 11.835 1.00 0.73 C ATOM 528 C GLN A 40 -3.557 1.433 10.349 1.00 0.81 C ATOM 529 O GLN A 40 -2.637 0.880 9.762 1.00 0.69 O ATOM 530 CB GLN A 40 -3.154 2.619 12.458 1.00 0.75 C ATOM 531 CG GLN A 40 -1.656 2.606 12.543 1.00 0.66 C ATOM 532 CD GLN A 40 -1.034 3.639 11.642 1.00 0.83 C ATOM 533 OE1 GLN A 40 -1.765 3.997 10.611 1.00 0.96 O flip ATOM 534 NE2 GLN A 40 0.065 4.135 11.888 1.00 0.92 N flip ATOM 0 H GLN A 40 -2.192 0.384 12.851 1.00 0.58 H new ATOM 0 HA GLN A 40 -4.781 1.266 12.052 1.00 0.73 H new ATOM 0 HB2 GLN A 40 -3.473 3.481 11.872 1.00 0.75 H new ATOM 0 HB3 GLN A 40 -3.570 2.742 13.458 1.00 0.75 H new ATOM 0 HG2 GLN A 40 -1.349 2.790 13.573 1.00 0.66 H new ATOM 0 HG3 GLN A 40 -1.285 1.617 12.272 1.00 0.66 H new ATOM 0 HE21 GLN A 40 0.595 3.823 12.702 1.00 0.92 H new ATOM 0 HE22 GLN A 40 0.446 4.858 11.278 1.00 0.92 H new ATOM 543 N THR A 41 -4.481 2.147 9.779 1.00 1.04 N ATOM 544 CA THR A 41 -4.504 2.401 8.359 1.00 1.19 C ATOM 545 C THR A 41 -4.242 3.876 8.105 1.00 1.50 C ATOM 546 O THR A 41 -4.669 4.720 8.891 1.00 1.70 O ATOM 547 CB THR A 41 -5.855 2.032 7.764 1.00 1.56 C ATOM 548 OG1 THR A 41 -6.433 0.939 8.493 1.00 1.60 O ATOM 549 CG2 THR A 41 -5.675 1.638 6.316 1.00 1.56 C ATOM 0 H THR A 41 -5.253 2.578 10.289 1.00 1.04 H new ATOM 0 HA THR A 41 -3.732 1.792 7.889 1.00 1.19 H new ATOM 0 HB THR A 41 -6.522 2.892 7.829 1.00 1.56 H new ATOM 0 HG1 THR A 41 -6.020 0.098 8.204 1.00 1.60 H new ATOM 0 HG21 THR A 41 -6.642 1.373 5.888 1.00 1.56 H new ATOM 0 HG22 THR A 41 -5.250 2.474 5.762 1.00 1.56 H new ATOM 0 HG23 THR A 41 -5.004 0.782 6.253 1.00 1.56 H new ATOM 557 N GLN A 42 -3.549 4.191 7.025 1.00 1.61 N ATOM 558 CA GLN A 42 -3.130 5.559 6.788 1.00 2.03 C ATOM 559 C GLN A 42 -3.839 6.152 5.575 1.00 2.31 C ATOM 560 O GLN A 42 -4.464 5.440 4.791 1.00 2.17 O ATOM 561 CB GLN A 42 -1.608 5.626 6.573 1.00 1.99 C ATOM 562 CG GLN A 42 -0.774 4.884 7.616 1.00 1.87 C ATOM 563 CD GLN A 42 -0.923 3.378 7.517 1.00 1.29 C ATOM 564 OE1 GLN A 42 -1.279 2.919 6.341 1.00 1.50 O flip ATOM 565 NE2 GLN A 42 -0.749 2.651 8.485 1.00 0.99 N flip ATOM 0 H GLN A 42 -3.267 3.525 6.306 1.00 1.61 H new ATOM 0 HA GLN A 42 -3.399 6.142 7.669 1.00 2.03 H new ATOM 0 HB2 GLN A 42 -1.377 5.218 5.589 1.00 1.99 H new ATOM 0 HB3 GLN A 42 -1.303 6.673 6.564 1.00 1.99 H new ATOM 0 HG2 GLN A 42 0.276 5.151 7.493 1.00 1.87 H new ATOM 0 HG3 GLN A 42 -1.071 5.210 8.613 1.00 1.87 H new ATOM 0 HE21 GLN A 42 -0.472 3.052 9.381 1.00 0.99 H new ATOM 0 HE22 GLN A 42 -0.881 1.643 8.396 1.00 0.99 H new ATOM 574 N TRP A 43 -3.727 7.469 5.453 1.00 2.83 N ATOM 575 CA TRP A 43 -4.277 8.221 4.328 1.00 3.22 C ATOM 576 C TRP A 43 -3.351 8.164 3.124 1.00 3.14 C ATOM 577 O TRP A 43 -3.730 8.535 2.011 1.00 3.36 O ATOM 578 CB TRP A 43 -4.463 9.673 4.734 1.00 3.86 C ATOM 579 CG TRP A 43 -5.787 9.963 5.370 1.00 4.23 C ATOM 580 CD1 TRP A 43 -6.098 9.863 6.695 1.00 4.68 C ATOM 581 CD2 TRP A 43 -6.981 10.395 4.708 1.00 4.55 C ATOM 582 NE1 TRP A 43 -7.412 10.209 6.896 1.00 5.03 N ATOM 583 CE2 TRP A 43 -7.975 10.540 5.694 1.00 4.98 C ATOM 584 CE3 TRP A 43 -7.307 10.675 3.378 1.00 4.89 C ATOM 585 CZ2 TRP A 43 -9.270 10.952 5.390 1.00 5.55 C ATOM 586 CZ3 TRP A 43 -8.592 11.083 3.078 1.00 5.64 C ATOM 587 CH2 TRP A 43 -9.561 11.219 4.081 1.00 5.89 C ATOM 0 H TRP A 43 -3.247 8.052 6.138 1.00 2.83 H new ATOM 0 HA TRP A 43 -5.233 7.774 4.056 1.00 3.22 H new ATOM 0 HB2 TRP A 43 -3.670 9.950 5.428 1.00 3.86 H new ATOM 0 HB3 TRP A 43 -4.349 10.304 3.852 1.00 3.86 H new ATOM 0 HD1 TRP A 43 -5.412 9.557 7.471 1.00 4.68 H new ATOM 0 HE1 TRP A 43 -7.891 10.218 7.797 1.00 5.03 H new ATOM 0 HE3 TRP A 43 -6.567 10.574 2.598 1.00 4.89 H new ATOM 0 HZ2 TRP A 43 -10.019 11.057 6.161 1.00 5.55 H new ATOM 0 HZ3 TRP A 43 -8.854 11.301 2.053 1.00 5.64 H new ATOM 0 HH2 TRP A 43 -10.557 11.541 3.815 1.00 5.89 H new ATOM 598 N ASP A 44 -2.124 7.760 3.404 1.00 2.95 N ATOM 599 CA ASP A 44 -1.076 7.548 2.393 1.00 3.01 C ATOM 600 C ASP A 44 -1.653 6.940 1.111 1.00 2.38 C ATOM 601 O ASP A 44 -2.433 5.987 1.164 1.00 1.93 O ATOM 602 CB ASP A 44 0.007 6.627 2.978 1.00 3.23 C ATOM 603 CG ASP A 44 1.256 6.546 2.113 1.00 3.54 C ATOM 604 OD1 ASP A 44 1.895 7.592 1.867 1.00 3.97 O ATOM 605 OD2 ASP A 44 1.574 5.437 1.631 1.00 3.59 O ATOM 0 H ASP A 44 -1.812 7.564 4.355 1.00 2.95 H new ATOM 0 HA ASP A 44 -0.641 8.513 2.132 1.00 3.01 H new ATOM 0 HB2 ASP A 44 0.282 6.985 3.970 1.00 3.23 H new ATOM 0 HB3 ASP A 44 -0.406 5.626 3.104 1.00 3.23 H new ATOM 610 N PRO A 45 -1.296 7.519 -0.054 1.00 2.70 N ATOM 611 CA PRO A 45 -1.805 7.083 -1.366 1.00 2.44 C ATOM 612 C PRO A 45 -1.529 5.610 -1.662 1.00 1.68 C ATOM 613 O PRO A 45 -0.549 5.039 -1.180 1.00 2.18 O ATOM 614 CB PRO A 45 -1.040 7.967 -2.357 1.00 3.51 C ATOM 615 CG PRO A 45 -0.625 9.159 -1.568 1.00 4.20 C ATOM 616 CD PRO A 45 -0.366 8.657 -0.180 1.00 3.68 C ATOM 0 HA PRO A 45 -2.889 7.180 -1.419 1.00 2.44 H new ATOM 0 HB2 PRO A 45 -0.176 7.444 -2.767 1.00 3.51 H new ATOM 0 HB3 PRO A 45 -1.670 8.251 -3.200 1.00 3.51 H new ATOM 0 HG2 PRO A 45 0.269 9.617 -1.992 1.00 4.20 H new ATOM 0 HG3 PRO A 45 -1.405 9.920 -1.570 1.00 4.20 H new ATOM 0 HD2 PRO A 45 0.671 8.346 -0.051 1.00 3.68 H new ATOM 0 HD3 PRO A 45 -0.564 9.424 0.569 1.00 3.68 H new ATOM 624 N PRO A 46 -2.411 4.987 -2.471 1.00 1.32 N ATOM 625 CA PRO A 46 -2.292 3.581 -2.870 1.00 1.46 C ATOM 626 C PRO A 46 -0.890 3.209 -3.316 1.00 1.11 C ATOM 627 O PRO A 46 -0.332 3.834 -4.222 1.00 1.33 O ATOM 628 CB PRO A 46 -3.237 3.474 -4.055 1.00 2.51 C ATOM 629 CG PRO A 46 -4.280 4.502 -3.808 1.00 2.77 C ATOM 630 CD PRO A 46 -3.607 5.622 -3.060 1.00 2.16 C ATOM 0 HA PRO A 46 -2.521 2.914 -2.039 1.00 1.46 H new ATOM 0 HB2 PRO A 46 -2.715 3.659 -4.994 1.00 2.51 H new ATOM 0 HB3 PRO A 46 -3.673 2.477 -4.123 1.00 2.51 H new ATOM 0 HG2 PRO A 46 -4.701 4.861 -4.747 1.00 2.77 H new ATOM 0 HG3 PRO A 46 -5.104 4.087 -3.227 1.00 2.77 H new ATOM 0 HD2 PRO A 46 -3.337 6.442 -3.726 1.00 2.16 H new ATOM 0 HD3 PRO A 46 -4.259 6.037 -2.291 1.00 2.16 H new ATOM 638 N THR A 47 -0.334 2.183 -2.708 1.00 0.89 N ATOM 639 CA THR A 47 1.021 1.795 -2.996 1.00 1.13 C ATOM 640 C THR A 47 1.172 0.299 -3.179 1.00 1.14 C ATOM 641 O THR A 47 1.107 -0.495 -2.249 1.00 1.87 O ATOM 642 CB THR A 47 1.979 2.332 -1.933 1.00 1.77 C ATOM 643 OG1 THR A 47 1.292 2.476 -0.681 1.00 2.46 O ATOM 644 CG2 THR A 47 2.516 3.668 -2.389 1.00 2.43 C ATOM 0 H THR A 47 -0.804 1.605 -2.011 1.00 0.89 H new ATOM 0 HA THR A 47 1.287 2.247 -3.952 1.00 1.13 H new ATOM 0 HB THR A 47 2.805 1.634 -1.795 1.00 1.77 H new ATOM 0 HG1 THR A 47 0.727 3.276 -0.708 1.00 2.46 H new ATOM 0 HG21 THR A 47 3.201 4.060 -1.637 1.00 2.43 H new ATOM 0 HG22 THR A 47 3.046 3.544 -3.333 1.00 2.43 H new ATOM 0 HG23 THR A 47 1.689 4.365 -2.526 1.00 2.43 H new ATOM 652 N TRP A 48 1.389 -0.035 -4.427 1.00 1.17 N ATOM 653 CA TRP A 48 1.618 -1.398 -4.907 1.00 1.56 C ATOM 654 C TRP A 48 2.951 -1.935 -4.402 1.00 1.48 C ATOM 655 O TRP A 48 3.373 -3.057 -4.696 1.00 2.04 O ATOM 656 CB TRP A 48 1.657 -1.302 -6.406 1.00 2.04 C ATOM 657 CG TRP A 48 1.800 -2.614 -7.122 1.00 2.58 C ATOM 658 CD1 TRP A 48 1.002 -3.712 -6.987 1.00 3.01 C ATOM 659 CD2 TRP A 48 2.800 -2.959 -8.087 1.00 3.21 C ATOM 660 NE1 TRP A 48 1.444 -4.721 -7.806 1.00 3.46 N ATOM 661 CE2 TRP A 48 2.547 -4.282 -8.495 1.00 3.56 C ATOM 662 CE3 TRP A 48 3.883 -2.278 -8.644 1.00 3.92 C ATOM 663 CZ2 TRP A 48 3.340 -4.935 -9.437 1.00 4.28 C ATOM 664 CZ3 TRP A 48 4.667 -2.925 -9.578 1.00 4.82 C ATOM 665 CH2 TRP A 48 4.393 -4.241 -9.967 1.00 4.88 C ATOM 0 H TRP A 48 1.414 0.656 -5.177 1.00 1.17 H new ATOM 0 HA TRP A 48 0.838 -2.072 -4.553 1.00 1.56 H new ATOM 0 HB2 TRP A 48 0.743 -0.816 -6.748 1.00 2.04 H new ATOM 0 HB3 TRP A 48 2.487 -0.656 -6.692 1.00 2.04 H new ATOM 0 HD1 TRP A 48 0.147 -3.778 -6.331 1.00 3.01 H new ATOM 0 HE1 TRP A 48 1.022 -5.646 -7.889 1.00 3.46 H new ATOM 0 HE3 TRP A 48 4.104 -1.263 -8.350 1.00 3.92 H new ATOM 0 HZ2 TRP A 48 3.131 -5.951 -9.737 1.00 4.28 H new ATOM 0 HZ3 TRP A 48 5.507 -2.406 -10.016 1.00 4.82 H new ATOM 0 HH2 TRP A 48 5.026 -4.718 -10.701 1.00 4.88 H new ATOM 676 N GLU A 49 3.588 -1.091 -3.653 1.00 1.05 N ATOM 677 CA GLU A 49 4.932 -1.270 -3.189 1.00 1.17 C ATOM 678 C GLU A 49 5.024 -2.357 -2.122 1.00 1.71 C ATOM 679 O GLU A 49 4.034 -2.999 -1.778 1.00 2.32 O ATOM 680 CB GLU A 49 5.396 0.066 -2.641 1.00 1.18 C ATOM 681 CG GLU A 49 5.029 1.236 -3.543 1.00 1.62 C ATOM 682 CD GLU A 49 5.895 1.329 -4.772 1.00 2.47 C ATOM 683 OE1 GLU A 49 7.125 1.465 -4.623 1.00 2.83 O ATOM 684 OE2 GLU A 49 5.357 1.232 -5.888 1.00 3.23 O ATOM 0 H GLU A 49 3.168 -0.218 -3.333 1.00 1.05 H new ATOM 0 HA GLU A 49 5.569 -1.597 -4.010 1.00 1.17 H new ATOM 0 HB2 GLU A 49 4.956 0.221 -1.656 1.00 1.18 H new ATOM 0 HB3 GLU A 49 6.477 0.042 -2.507 1.00 1.18 H new ATOM 0 HG2 GLU A 49 3.987 1.140 -3.847 1.00 1.62 H new ATOM 0 HG3 GLU A 49 5.112 2.164 -2.977 1.00 1.62 H new