USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=14 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 :FLIP amide:sc= -7.84! C(o=-14!,f=-12!) USER MOD Set 1.2: A 42 GLN :FLIP amide:sc= -3.91! C(o=-22!,f=-12!) USER MOD Single : A 13 LYS NZ :NH3+ -172:sc= -0.0046 (180deg=-0.0989) USER MOD Single : A 14 THR OG1 : rot 57:sc= 0.0165 USER MOD Single : A 20 ASN :FLIP amide:sc= -6.99! C(o=-9.7!,f=-7!) USER MOD Single : A 22 LYS NZ :NH3+ -139:sc= -1.12 (180deg=-3.88!) USER MOD Single : A 23 THR OG1 : rot 116:sc= 0.519 USER MOD Single : A 30 LYS NZ :NH3+ 170:sc= -0.0085 (180deg=-0.149) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 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 35 HIS : no HD1:sc=-0.00298 X(o=-0.003,f=-0.18) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.997 USER MOD Single : A 41 THR OG1 : rot -91:sc= 0.369 USER MOD Single : A 47 THR OG1 : rot 180:sc= -0.281 USER MOD ----------------------------------------------------------------- ATOM 43 N PRO A 12 9.889 4.588 -4.534 1.00 2.61 N ATOM 44 CA PRO A 12 9.664 3.617 -3.469 1.00 2.24 C ATOM 45 C PRO A 12 9.826 2.171 -3.902 1.00 1.99 C ATOM 46 O PRO A 12 9.738 1.841 -5.084 1.00 2.18 O ATOM 47 CB PRO A 12 8.248 3.934 -3.069 1.00 2.29 C ATOM 48 CG PRO A 12 7.625 4.224 -4.347 1.00 2.48 C ATOM 49 CD PRO A 12 8.608 5.092 -5.058 1.00 2.84 C ATOM 0 HA PRO A 12 10.394 3.699 -2.664 1.00 2.24 H new ATOM 0 HB2 PRO A 12 7.770 3.094 -2.564 1.00 2.29 H new ATOM 0 HB3 PRO A 12 8.198 4.785 -2.389 1.00 2.29 H new ATOM 0 HG2 PRO A 12 7.426 3.310 -4.907 1.00 2.48 H new ATOM 0 HG3 PRO A 12 6.670 4.732 -4.216 1.00 2.48 H new ATOM 0 HD2 PRO A 12 8.539 4.986 -6.141 1.00 2.84 H new ATOM 0 HD3 PRO A 12 8.460 6.148 -4.831 1.00 2.84 H new ATOM 57 N LYS A 13 10.064 1.319 -2.924 1.00 1.96 N ATOM 58 CA LYS A 13 10.250 -0.095 -3.158 1.00 2.02 C ATOM 59 C LYS A 13 9.181 -0.882 -2.417 1.00 1.82 C ATOM 60 O LYS A 13 8.542 -0.366 -1.501 1.00 1.71 O ATOM 61 CB LYS A 13 11.636 -0.544 -2.695 1.00 2.45 C ATOM 62 CG LYS A 13 12.788 0.202 -3.352 1.00 2.63 C ATOM 63 CD LYS A 13 12.938 -0.172 -4.817 1.00 3.03 C ATOM 64 CE LYS A 13 14.125 0.531 -5.453 1.00 3.46 C ATOM 65 NZ LYS A 13 13.953 2.009 -5.483 1.00 3.80 N ATOM 0 H LYS A 13 10.134 1.591 -1.943 1.00 1.96 H new ATOM 0 HA LYS A 13 10.166 -0.283 -4.228 1.00 2.02 H new ATOM 0 HB2 LYS A 13 11.705 -0.416 -1.615 1.00 2.45 H new ATOM 0 HB3 LYS A 13 11.746 -1.609 -2.897 1.00 2.45 H new ATOM 0 HG2 LYS A 13 12.622 1.276 -3.266 1.00 2.63 H new ATOM 0 HG3 LYS A 13 13.715 -0.021 -2.823 1.00 2.63 H new ATOM 0 HD2 LYS A 13 13.062 -1.251 -4.907 1.00 3.03 H new ATOM 0 HD3 LYS A 13 12.027 0.090 -5.356 1.00 3.03 H new ATOM 0 HE2 LYS A 13 15.031 0.284 -4.900 1.00 3.46 H new ATOM 0 HE3 LYS A 13 14.262 0.162 -6.470 1.00 3.46 H new ATOM 0 HZ1 LYS A 13 14.718 2.436 -6.043 1.00 3.80 H new ATOM 0 HZ2 LYS A 13 13.036 2.243 -5.914 1.00 3.80 H new ATOM 0 HZ3 LYS A 13 13.985 2.382 -4.513 1.00 3.80 H new ATOM 79 N THR A 14 8.993 -2.121 -2.817 1.00 2.04 N ATOM 80 CA THR A 14 8.003 -2.986 -2.204 1.00 1.99 C ATOM 81 C THR A 14 8.626 -3.747 -1.044 1.00 1.71 C ATOM 82 O THR A 14 8.940 -4.937 -1.141 1.00 1.89 O ATOM 83 CB THR A 14 7.415 -3.962 -3.237 1.00 2.44 C ATOM 84 OG1 THR A 14 8.464 -4.471 -4.076 1.00 2.91 O ATOM 85 CG2 THR A 14 6.363 -3.273 -4.092 1.00 2.87 C ATOM 0 H THR A 14 9.519 -2.558 -3.574 1.00 2.04 H new ATOM 0 HA THR A 14 7.189 -2.368 -1.824 1.00 1.99 H new ATOM 0 HB THR A 14 6.942 -4.786 -2.703 1.00 2.44 H new ATOM 0 HG1 THR A 14 9.149 -4.898 -3.520 1.00 2.91 H new ATOM 0 HG21 THR A 14 5.961 -3.982 -4.816 1.00 2.87 H new ATOM 0 HG22 THR A 14 5.557 -2.909 -3.454 1.00 2.87 H new ATOM 0 HG23 THR A 14 6.816 -2.434 -4.620 1.00 2.87 H new ATOM 93 N ILE A 15 8.806 -3.033 0.049 1.00 1.40 N ATOM 94 CA ILE A 15 9.555 -3.512 1.180 1.00 1.21 C ATOM 95 C ILE A 15 8.616 -3.989 2.268 1.00 1.04 C ATOM 96 O ILE A 15 7.742 -3.247 2.714 1.00 1.10 O ATOM 97 CB ILE A 15 10.426 -2.373 1.726 1.00 1.26 C ATOM 98 CG1 ILE A 15 10.864 -1.479 0.563 1.00 1.45 C ATOM 99 CG2 ILE A 15 11.631 -2.932 2.470 1.00 1.42 C ATOM 100 CD1 ILE A 15 11.597 -0.226 0.991 1.00 1.64 C ATOM 0 H ILE A 15 8.429 -2.093 0.172 1.00 1.40 H new ATOM 0 HA ILE A 15 10.183 -4.345 0.864 1.00 1.21 H new ATOM 0 HB ILE A 15 9.849 -1.779 2.435 1.00 1.26 H new ATOM 0 HG12 ILE A 15 11.508 -2.055 -0.102 1.00 1.45 H new ATOM 0 HG13 ILE A 15 9.984 -1.194 -0.014 1.00 1.45 H new ATOM 0 HG21 ILE A 15 12.237 -2.110 2.850 1.00 1.42 H new ATOM 0 HG22 ILE A 15 11.291 -3.548 3.303 1.00 1.42 H new ATOM 0 HG23 ILE A 15 12.229 -3.539 1.790 1.00 1.42 H new ATOM 0 HD11 ILE A 15 11.873 0.353 0.110 1.00 1.64 H new ATOM 0 HD12 ILE A 15 10.950 0.374 1.631 1.00 1.64 H new ATOM 0 HD13 ILE A 15 12.497 -0.501 1.541 1.00 1.64 H new ATOM 112 N VAL A 16 8.782 -5.223 2.690 1.00 0.99 N ATOM 113 CA VAL A 16 7.942 -5.754 3.735 1.00 0.91 C ATOM 114 C VAL A 16 8.613 -5.576 5.086 1.00 0.81 C ATOM 115 O VAL A 16 9.609 -6.236 5.393 1.00 0.90 O ATOM 116 CB VAL A 16 7.624 -7.245 3.501 1.00 1.08 C ATOM 117 CG1 VAL A 16 6.692 -7.786 4.577 1.00 1.44 C ATOM 118 CG2 VAL A 16 7.032 -7.453 2.119 1.00 1.52 C ATOM 0 H VAL A 16 9.483 -5.870 2.329 1.00 0.99 H new ATOM 0 HA VAL A 16 7.003 -5.201 3.720 1.00 0.91 H new ATOM 0 HB VAL A 16 8.559 -7.802 3.562 1.00 1.08 H new ATOM 0 HG11 VAL A 16 6.487 -8.839 4.385 1.00 1.44 H new ATOM 0 HG12 VAL A 16 7.164 -7.681 5.554 1.00 1.44 H new ATOM 0 HG13 VAL A 16 5.757 -7.226 4.564 1.00 1.44 H new ATOM 0 HG21 VAL A 16 6.814 -8.511 1.972 1.00 1.52 H new ATOM 0 HG22 VAL A 16 6.111 -6.877 2.027 1.00 1.52 H new ATOM 0 HG23 VAL A 16 7.745 -7.121 1.364 1.00 1.52 H new ATOM 128 N LEU A 17 8.074 -4.666 5.877 1.00 0.74 N ATOM 129 CA LEU A 17 8.485 -4.514 7.254 1.00 0.79 C ATOM 130 C LEU A 17 7.794 -5.591 8.073 1.00 0.84 C ATOM 131 O LEU A 17 6.746 -6.072 7.646 1.00 0.87 O ATOM 132 CB LEU A 17 8.135 -3.112 7.760 1.00 0.86 C ATOM 133 CG LEU A 17 8.879 -1.970 7.082 1.00 0.98 C ATOM 134 CD1 LEU A 17 8.270 -1.633 5.728 1.00 1.03 C ATOM 135 CD2 LEU A 17 8.918 -0.747 7.984 1.00 1.27 C ATOM 0 H LEU A 17 7.344 -4.017 5.582 1.00 0.74 H new ATOM 0 HA LEU A 17 9.565 -4.627 7.347 1.00 0.79 H new ATOM 0 HB2 LEU A 17 7.064 -2.954 7.630 1.00 0.86 H new ATOM 0 HB3 LEU A 17 8.336 -3.070 8.830 1.00 0.86 H new ATOM 0 HG LEU A 17 9.903 -2.297 6.905 1.00 0.98 H new ATOM 0 HD11 LEU A 17 8.826 -0.814 5.273 1.00 1.03 H new ATOM 0 HD12 LEU A 17 8.317 -2.508 5.080 1.00 1.03 H new ATOM 0 HD13 LEU A 17 7.230 -1.336 5.861 1.00 1.03 H new ATOM 0 HD21 LEU A 17 9.454 0.058 7.482 1.00 1.27 H new ATOM 0 HD22 LEU A 17 7.900 -0.424 8.203 1.00 1.27 H new ATOM 0 HD23 LEU A 17 9.428 -0.997 8.914 1.00 1.27 H new ATOM 147 N PRO A 18 8.369 -5.973 9.239 1.00 1.02 N ATOM 148 CA PRO A 18 7.957 -7.136 10.029 1.00 1.21 C ATOM 149 C PRO A 18 6.512 -7.632 9.734 1.00 1.32 C ATOM 150 O PRO A 18 6.371 -8.573 8.951 1.00 2.22 O ATOM 151 CB PRO A 18 8.203 -6.649 11.457 1.00 1.49 C ATOM 152 CG PRO A 18 9.367 -5.709 11.353 1.00 1.52 C ATOM 153 CD PRO A 18 9.482 -5.279 9.904 1.00 1.20 C ATOM 0 HA PRO A 18 8.513 -8.043 9.794 1.00 1.21 H new ATOM 0 HB2 PRO A 18 7.324 -6.145 11.859 1.00 1.49 H new ATOM 0 HB3 PRO A 18 8.426 -7.481 12.125 1.00 1.49 H new ATOM 0 HG2 PRO A 18 9.219 -4.843 11.999 1.00 1.52 H new ATOM 0 HG3 PRO A 18 10.284 -6.198 11.681 1.00 1.52 H new ATOM 0 HD2 PRO A 18 9.397 -4.197 9.800 1.00 1.20 H new ATOM 0 HD3 PRO A 18 10.443 -5.566 9.477 1.00 1.20 H new ATOM 161 N PRO A 19 5.412 -7.079 10.318 1.00 0.98 N ATOM 162 CA PRO A 19 4.077 -7.348 9.801 1.00 0.97 C ATOM 163 C PRO A 19 3.442 -6.152 9.073 1.00 0.94 C ATOM 164 O PRO A 19 2.891 -6.298 7.979 1.00 1.54 O ATOM 165 CB PRO A 19 3.311 -7.666 11.089 1.00 1.27 C ATOM 166 CG PRO A 19 4.034 -6.919 12.182 1.00 1.76 C ATOM 167 CD PRO A 19 5.306 -6.350 11.583 1.00 1.60 C ATOM 0 HA PRO A 19 4.073 -8.136 9.048 1.00 0.97 H new ATOM 0 HB2 PRO A 19 2.271 -7.346 11.017 1.00 1.27 H new ATOM 0 HB3 PRO A 19 3.302 -8.738 11.286 1.00 1.27 H new ATOM 0 HG2 PRO A 19 3.407 -6.121 12.580 1.00 1.76 H new ATOM 0 HG3 PRO A 19 4.266 -7.586 13.013 1.00 1.76 H new ATOM 0 HD2 PRO A 19 5.235 -5.274 11.427 1.00 1.60 H new ATOM 0 HD3 PRO A 19 6.170 -6.523 12.225 1.00 1.60 H new ATOM 175 N ASN A 20 3.520 -4.976 9.681 1.00 0.62 N ATOM 176 CA ASN A 20 2.895 -3.785 9.160 1.00 0.54 C ATOM 177 C ASN A 20 3.938 -2.703 9.045 1.00 0.37 C ATOM 178 O ASN A 20 5.123 -3.002 8.913 1.00 0.39 O ATOM 179 CB ASN A 20 1.770 -3.285 10.063 1.00 0.74 C ATOM 180 CG ASN A 20 1.206 -4.309 10.975 1.00 0.88 C ATOM 181 OD1 ASN A 20 0.972 -3.868 12.169 1.00 1.61 O flip ATOM 182 ND2 ASN A 20 0.982 -5.467 10.623 1.00 1.10 N flip ATOM 0 H ASN A 20 4.024 -4.829 10.555 1.00 0.62 H new ATOM 0 HA ASN A 20 2.464 -4.028 8.189 1.00 0.54 H new ATOM 0 HB2 ASN A 20 2.144 -2.453 10.660 1.00 0.74 H new ATOM 0 HB3 ASN A 20 0.968 -2.893 9.438 1.00 0.74 H new ATOM 0 HD21 ASN A 20 1.187 -5.758 9.667 1.00 1.10 H new ATOM 0 HD22 ASN A 20 0.591 -6.135 11.287 1.00 1.10 H new ATOM 189 N TRP A 21 3.493 -1.453 9.132 1.00 0.30 N ATOM 190 CA TRP A 21 4.357 -0.307 8.905 1.00 0.28 C ATOM 191 C TRP A 21 4.818 -0.340 7.446 1.00 0.26 C ATOM 192 O TRP A 21 5.880 0.149 7.077 1.00 0.40 O ATOM 193 CB TRP A 21 5.527 -0.373 9.872 1.00 0.37 C ATOM 194 CG TRP A 21 6.418 0.842 9.937 1.00 0.66 C ATOM 195 CD1 TRP A 21 7.622 0.914 10.577 1.00 1.26 C ATOM 196 CD2 TRP A 21 6.193 2.150 9.372 1.00 1.47 C ATOM 197 NE1 TRP A 21 8.162 2.165 10.433 1.00 1.47 N ATOM 198 CE2 TRP A 21 7.308 2.942 9.703 1.00 1.59 C ATOM 199 CE3 TRP A 21 5.165 2.728 8.616 1.00 2.49 C ATOM 200 CZ2 TRP A 21 7.425 4.271 9.305 1.00 2.36 C ATOM 201 CZ3 TRP A 21 5.283 4.046 8.224 1.00 3.35 C ATOM 202 CH2 TRP A 21 6.406 4.803 8.569 1.00 3.20 C ATOM 0 H TRP A 21 2.529 -1.210 9.361 1.00 0.30 H new ATOM 0 HA TRP A 21 3.833 0.632 9.082 1.00 0.28 H new ATOM 0 HB2 TRP A 21 5.133 -0.561 10.871 1.00 0.37 H new ATOM 0 HB3 TRP A 21 6.142 -1.233 9.605 1.00 0.37 H new ATOM 0 HD1 TRP A 21 8.083 0.101 11.119 1.00 1.26 H new ATOM 0 HE1 TRP A 21 9.060 2.468 10.811 1.00 1.47 H new ATOM 0 HE3 TRP A 21 4.293 2.151 8.344 1.00 2.49 H new ATOM 0 HZ2 TRP A 21 8.291 4.860 9.569 1.00 2.36 H new ATOM 0 HZ3 TRP A 21 4.495 4.500 7.641 1.00 3.35 H new ATOM 0 HH2 TRP A 21 6.469 5.832 8.246 1.00 3.20 H new ATOM 213 N LYS A 22 3.982 -0.946 6.633 1.00 0.25 N ATOM 214 CA LYS A 22 4.305 -1.220 5.239 1.00 0.30 C ATOM 215 C LYS A 22 3.102 -1.082 4.312 1.00 0.32 C ATOM 216 O LYS A 22 1.980 -0.809 4.746 1.00 0.31 O ATOM 217 CB LYS A 22 4.871 -2.619 5.097 1.00 0.40 C ATOM 218 CG LYS A 22 4.328 -3.569 6.118 1.00 0.42 C ATOM 219 CD LYS A 22 4.537 -5.022 5.715 1.00 0.61 C ATOM 220 CE LYS A 22 3.784 -5.377 4.444 1.00 1.05 C ATOM 221 NZ LYS A 22 2.312 -5.355 4.641 1.00 1.39 N ATOM 0 H LYS A 22 3.055 -1.266 6.915 1.00 0.25 H new ATOM 0 HA LYS A 22 5.043 -0.474 4.943 1.00 0.30 H new ATOM 0 HB2 LYS A 22 4.647 -2.997 4.100 1.00 0.40 H new ATOM 0 HB3 LYS A 22 5.957 -2.578 5.186 1.00 0.40 H new ATOM 0 HG2 LYS A 22 4.812 -3.386 7.077 1.00 0.42 H new ATOM 0 HG3 LYS A 22 3.263 -3.381 6.258 1.00 0.42 H new ATOM 0 HD2 LYS A 22 5.601 -5.208 5.569 1.00 0.61 H new ATOM 0 HD3 LYS A 22 4.208 -5.673 6.525 1.00 0.61 H new ATOM 0 HE2 LYS A 22 4.054 -4.675 3.655 1.00 1.05 H new ATOM 0 HE3 LYS A 22 4.089 -6.368 4.107 1.00 1.05 H new ATOM 0 HZ1 LYS A 22 1.883 -6.162 4.145 1.00 1.39 H new ATOM 0 HZ2 LYS A 22 2.097 -5.419 5.656 1.00 1.39 H new ATOM 0 HZ3 LYS A 22 1.924 -4.469 4.260 1.00 1.39 H new ATOM 235 N THR A 23 3.364 -1.333 3.038 1.00 0.43 N ATOM 236 CA THR A 23 2.433 -1.210 1.974 1.00 0.49 C ATOM 237 C THR A 23 2.219 -2.587 1.399 1.00 0.56 C ATOM 238 O THR A 23 3.165 -3.361 1.241 1.00 0.74 O ATOM 239 CB THR A 23 3.011 -0.285 0.901 1.00 0.69 C ATOM 240 OG1 THR A 23 4.267 -0.803 0.434 1.00 0.83 O ATOM 241 CG2 THR A 23 3.219 1.094 1.478 1.00 0.74 C ATOM 0 H THR A 23 4.284 -1.642 2.724 1.00 0.43 H new ATOM 0 HA THR A 23 1.490 -0.792 2.326 1.00 0.49 H new ATOM 0 HB THR A 23 2.313 -0.228 0.066 1.00 0.69 H new ATOM 0 HG1 THR A 23 4.189 -1.048 -0.512 1.00 0.83 H new ATOM 0 HG21 THR A 23 3.631 1.751 0.712 1.00 0.74 H new ATOM 0 HG22 THR A 23 2.265 1.492 1.822 1.00 0.74 H new ATOM 0 HG23 THR A 23 3.912 1.037 2.317 1.00 0.74 H new ATOM 249 N ALA A 24 0.990 -2.910 1.146 1.00 0.52 N ATOM 250 CA ALA A 24 0.645 -4.249 0.710 1.00 0.64 C ATOM 251 C ALA A 24 -0.640 -4.267 -0.067 1.00 0.47 C ATOM 252 O ALA A 24 -1.485 -3.411 0.107 1.00 0.34 O ATOM 253 CB ALA A 24 0.499 -5.161 1.888 1.00 0.84 C ATOM 0 H ALA A 24 0.199 -2.272 1.231 1.00 0.52 H new ATOM 0 HA ALA A 24 1.454 -4.591 0.065 1.00 0.64 H new ATOM 0 HB1 ALA A 24 0.240 -6.162 1.543 1.00 0.84 H new ATOM 0 HB2 ALA A 24 1.439 -5.199 2.438 1.00 0.84 H new ATOM 0 HB3 ALA A 24 -0.289 -4.787 2.542 1.00 0.84 H new ATOM 259 N ARG A 25 -0.808 -5.269 -0.889 1.00 0.55 N ATOM 260 CA ARG A 25 -2.053 -5.436 -1.600 1.00 0.43 C ATOM 261 C ARG A 25 -2.705 -6.735 -1.231 1.00 0.53 C ATOM 262 O ARG A 25 -2.048 -7.748 -0.981 1.00 0.70 O ATOM 263 CB ARG A 25 -1.907 -5.416 -3.097 1.00 0.47 C ATOM 264 CG ARG A 25 -1.260 -4.182 -3.682 1.00 1.25 C ATOM 265 CD ARG A 25 -1.178 -4.302 -5.191 1.00 1.32 C ATOM 266 NE ARG A 25 -1.130 -2.999 -5.851 1.00 1.83 N ATOM 267 CZ ARG A 25 -0.558 -2.782 -7.034 1.00 2.11 C ATOM 268 NH1 ARG A 25 0.087 -3.761 -7.656 1.00 2.05 N ATOM 269 NH2 ARG A 25 -0.617 -1.575 -7.582 1.00 2.82 N ATOM 0 H ARG A 25 -0.103 -5.980 -1.084 1.00 0.55 H new ATOM 0 HA ARG A 25 -2.661 -4.582 -1.303 1.00 0.43 H new ATOM 0 HB2 ARG A 25 -1.322 -6.286 -3.397 1.00 0.47 H new ATOM 0 HB3 ARG A 25 -2.896 -5.528 -3.540 1.00 0.47 H new ATOM 0 HG2 ARG A 25 -1.835 -3.297 -3.411 1.00 1.25 H new ATOM 0 HG3 ARG A 25 -0.261 -4.053 -3.265 1.00 1.25 H new ATOM 0 HD2 ARG A 25 -0.291 -4.875 -5.460 1.00 1.32 H new ATOM 0 HD3 ARG A 25 -2.040 -4.860 -5.556 1.00 1.32 H new ATOM 0 HE ARG A 25 -1.562 -2.206 -5.376 1.00 1.83 H new ATOM 0 HH11 ARG A 25 0.146 -4.685 -7.228 1.00 2.05 H new ATOM 0 HH12 ARG A 25 0.523 -3.589 -8.562 1.00 2.05 H new ATOM 0 HH21 ARG A 25 -1.099 -0.818 -7.097 1.00 2.82 H new ATOM 0 HH22 ARG A 25 -0.180 -1.404 -8.488 1.00 2.82 H new ATOM 283 N ASP A 26 -4.004 -6.672 -1.178 1.00 0.53 N ATOM 284 CA ASP A 26 -4.825 -7.855 -1.055 1.00 0.71 C ATOM 285 C ASP A 26 -4.657 -8.617 -2.367 1.00 0.69 C ATOM 286 O ASP A 26 -4.441 -7.982 -3.403 1.00 0.61 O ATOM 287 CB ASP A 26 -6.286 -7.441 -0.819 1.00 0.85 C ATOM 288 CG ASP A 26 -7.151 -8.567 -0.293 1.00 1.23 C ATOM 289 OD1 ASP A 26 -6.915 -9.026 0.842 1.00 1.52 O ATOM 290 OD2 ASP A 26 -8.055 -9.024 -1.030 1.00 2.02 O ATOM 0 H ASP A 26 -4.531 -5.800 -1.218 1.00 0.53 H new ATOM 0 HA ASP A 26 -4.535 -8.482 -0.212 1.00 0.71 H new ATOM 0 HB2 ASP A 26 -6.312 -6.612 -0.112 1.00 0.85 H new ATOM 0 HB3 ASP A 26 -6.708 -7.075 -1.755 1.00 0.85 H new ATOM 295 N PRO A 27 -4.707 -9.967 -2.342 1.00 0.85 N ATOM 296 CA PRO A 27 -4.325 -10.829 -3.484 1.00 0.94 C ATOM 297 C PRO A 27 -4.909 -10.419 -4.838 1.00 0.88 C ATOM 298 O PRO A 27 -4.427 -10.869 -5.876 1.00 0.96 O ATOM 299 CB PRO A 27 -4.858 -12.216 -3.088 1.00 1.17 C ATOM 300 CG PRO A 27 -5.680 -12.000 -1.862 1.00 1.32 C ATOM 301 CD PRO A 27 -5.108 -10.787 -1.196 1.00 1.03 C ATOM 0 HA PRO A 27 -3.248 -10.772 -3.641 1.00 0.94 H new ATOM 0 HB2 PRO A 27 -5.457 -12.648 -3.889 1.00 1.17 H new ATOM 0 HB3 PRO A 27 -4.039 -12.909 -2.893 1.00 1.17 H new ATOM 0 HG2 PRO A 27 -6.729 -11.848 -2.116 1.00 1.32 H new ATOM 0 HG3 PRO A 27 -5.634 -12.867 -1.203 1.00 1.32 H new ATOM 0 HD2 PRO A 27 -5.843 -10.281 -0.570 1.00 1.03 H new ATOM 0 HD3 PRO A 27 -4.261 -11.035 -0.556 1.00 1.03 H new ATOM 309 N GLU A 28 -5.916 -9.558 -4.834 1.00 0.80 N ATOM 310 CA GLU A 28 -6.570 -9.137 -6.058 1.00 0.83 C ATOM 311 C GLU A 28 -5.819 -7.988 -6.738 1.00 0.68 C ATOM 312 O GLU A 28 -6.178 -7.575 -7.842 1.00 0.75 O ATOM 313 CB GLU A 28 -7.997 -8.706 -5.748 1.00 0.95 C ATOM 314 CG GLU A 28 -8.086 -7.687 -4.630 1.00 0.92 C ATOM 315 CD GLU A 28 -9.399 -6.938 -4.658 1.00 1.13 C ATOM 316 OE1 GLU A 28 -9.829 -6.519 -5.749 1.00 1.32 O ATOM 317 OE2 GLU A 28 -9.994 -6.743 -3.576 1.00 1.39 O ATOM 0 H GLU A 28 -6.298 -9.136 -3.988 1.00 0.80 H new ATOM 0 HA GLU A 28 -6.575 -9.983 -6.745 1.00 0.83 H new ATOM 0 HB2 GLU A 28 -8.446 -8.287 -6.648 1.00 0.95 H new ATOM 0 HB3 GLU A 28 -8.584 -9.584 -5.478 1.00 0.95 H new ATOM 0 HG2 GLU A 28 -7.975 -8.190 -3.670 1.00 0.92 H new ATOM 0 HG3 GLU A 28 -7.262 -6.979 -4.716 1.00 0.92 H new ATOM 324 N GLY A 29 -4.786 -7.463 -6.081 1.00 0.56 N ATOM 325 CA GLY A 29 -3.993 -6.412 -6.684 1.00 0.58 C ATOM 326 C GLY A 29 -4.351 -5.030 -6.173 1.00 0.52 C ATOM 327 O GLY A 29 -3.933 -4.025 -6.747 1.00 0.67 O ATOM 0 H GLY A 29 -4.488 -7.747 -5.148 1.00 0.56 H new ATOM 0 HA2 GLY A 29 -2.938 -6.603 -6.488 1.00 0.58 H new ATOM 0 HA3 GLY A 29 -4.127 -6.439 -7.765 1.00 0.58 H new ATOM 331 N LYS A 30 -5.133 -4.966 -5.106 1.00 0.43 N ATOM 332 CA LYS A 30 -5.504 -3.676 -4.529 1.00 0.50 C ATOM 333 C LYS A 30 -4.731 -3.392 -3.266 1.00 0.41 C ATOM 334 O LYS A 30 -4.685 -4.196 -2.336 1.00 0.38 O ATOM 335 CB LYS A 30 -7.008 -3.594 -4.266 1.00 0.66 C ATOM 336 CG LYS A 30 -7.849 -3.585 -5.532 1.00 1.36 C ATOM 337 CD LYS A 30 -9.316 -3.331 -5.225 1.00 1.78 C ATOM 338 CE LYS A 30 -9.520 -1.989 -4.536 1.00 2.43 C ATOM 339 NZ LYS A 30 -9.070 -0.850 -5.379 1.00 3.08 N ATOM 0 H LYS A 30 -5.520 -5.778 -4.625 1.00 0.43 H new ATOM 0 HA LYS A 30 -5.245 -2.912 -5.262 1.00 0.50 H new ATOM 0 HB2 LYS A 30 -7.307 -4.441 -3.648 1.00 0.66 H new ATOM 0 HB3 LYS A 30 -7.219 -2.691 -3.693 1.00 0.66 H new ATOM 0 HG2 LYS A 30 -7.480 -2.815 -6.210 1.00 1.36 H new ATOM 0 HG3 LYS A 30 -7.744 -4.540 -6.047 1.00 1.36 H new ATOM 0 HD2 LYS A 30 -9.892 -3.357 -6.150 1.00 1.78 H new ATOM 0 HD3 LYS A 30 -9.699 -4.129 -4.589 1.00 1.78 H new ATOM 0 HE2 LYS A 30 -10.575 -1.864 -4.293 1.00 2.43 H new ATOM 0 HE3 LYS A 30 -8.973 -1.980 -3.593 1.00 2.43 H new ATOM 0 HZ1 LYS A 30 -9.380 0.044 -4.948 1.00 3.08 H new ATOM 0 HZ2 LYS A 30 -8.032 -0.859 -5.450 1.00 3.08 H new ATOM 0 HZ3 LYS A 30 -9.483 -0.937 -6.330 1.00 3.08 H new ATOM 353 N ILE A 31 -4.144 -2.215 -3.269 1.00 0.47 N ATOM 354 CA ILE A 31 -3.204 -1.782 -2.259 1.00 0.42 C ATOM 355 C ILE A 31 -3.890 -1.322 -0.980 1.00 0.44 C ATOM 356 O ILE A 31 -5.018 -0.825 -0.995 1.00 0.58 O ATOM 357 CB ILE A 31 -2.352 -0.636 -2.831 1.00 0.53 C ATOM 358 CG1 ILE A 31 -1.448 -0.028 -1.760 1.00 0.51 C ATOM 359 CG2 ILE A 31 -3.238 0.439 -3.448 1.00 0.70 C ATOM 360 CD1 ILE A 31 -0.454 -0.961 -1.186 1.00 0.49 C ATOM 0 H ILE A 31 -4.312 -1.515 -3.992 1.00 0.47 H new ATOM 0 HA ILE A 31 -2.580 -2.636 -1.996 1.00 0.42 H new ATOM 0 HB ILE A 31 -1.717 -1.055 -3.611 1.00 0.53 H new ATOM 0 HG12 ILE A 31 -0.921 0.823 -2.190 1.00 0.51 H new ATOM 0 HG13 ILE A 31 -2.072 0.358 -0.954 1.00 0.51 H new ATOM 0 HG21 ILE A 31 -2.615 1.240 -3.846 1.00 0.70 H new ATOM 0 HG22 ILE A 31 -3.830 0.005 -4.254 1.00 0.70 H new ATOM 0 HG23 ILE A 31 -3.904 0.843 -2.686 1.00 0.70 H new ATOM 0 HD11 ILE A 31 0.142 -0.441 -0.435 1.00 0.49 H new ATOM 0 HD12 ILE A 31 -0.970 -1.802 -0.722 1.00 0.49 H new ATOM 0 HD13 ILE A 31 0.199 -1.328 -1.977 1.00 0.49 H new ATOM 372 N TYR A 32 -3.174 -1.501 0.115 1.00 0.38 N ATOM 373 CA TYR A 32 -3.582 -1.077 1.420 1.00 0.45 C ATOM 374 C TYR A 32 -2.326 -0.795 2.208 1.00 0.39 C ATOM 375 O TYR A 32 -1.235 -1.207 1.816 1.00 0.41 O ATOM 376 CB TYR A 32 -4.436 -2.138 2.138 1.00 0.57 C ATOM 377 CG TYR A 32 -5.824 -2.324 1.564 1.00 1.23 C ATOM 378 CD1 TYR A 32 -6.868 -1.497 1.954 1.00 2.19 C ATOM 379 CD2 TYR A 32 -6.091 -3.328 0.638 1.00 1.26 C ATOM 380 CE1 TYR A 32 -8.137 -1.660 1.437 1.00 3.16 C ATOM 381 CE2 TYR A 32 -7.357 -3.495 0.115 1.00 2.20 C ATOM 382 CZ TYR A 32 -8.377 -2.659 0.517 1.00 3.15 C ATOM 383 OH TYR A 32 -9.642 -2.822 -0.003 1.00 4.14 O ATOM 0 H TYR A 32 -2.264 -1.962 0.108 1.00 0.38 H new ATOM 0 HA TYR A 32 -4.208 -0.189 1.335 1.00 0.45 H new ATOM 0 HB2 TYR A 32 -3.911 -3.093 2.102 1.00 0.57 H new ATOM 0 HB3 TYR A 32 -4.526 -1.863 3.189 1.00 0.57 H new ATOM 0 HD1 TYR A 32 -6.684 -0.713 2.674 1.00 2.19 H new ATOM 0 HD2 TYR A 32 -5.295 -3.987 0.324 1.00 1.26 H new ATOM 0 HE1 TYR A 32 -8.939 -1.008 1.751 1.00 3.16 H new ATOM 0 HE2 TYR A 32 -7.548 -4.277 -0.606 1.00 2.20 H new ATOM 0 HH TYR A 32 -9.641 -3.569 -0.638 1.00 4.14 H new ATOM 393 N TYR A 33 -2.463 -0.110 3.305 1.00 0.39 N ATOM 394 CA TYR A 33 -1.330 0.257 4.084 1.00 0.35 C ATOM 395 C TYR A 33 -1.561 -0.267 5.469 1.00 0.35 C ATOM 396 O TYR A 33 -2.700 -0.412 5.900 1.00 0.52 O ATOM 397 CB TYR A 33 -1.196 1.770 4.124 1.00 0.46 C ATOM 398 CG TYR A 33 0.220 2.309 4.152 1.00 1.36 C ATOM 399 CD1 TYR A 33 1.032 2.091 5.257 1.00 2.20 C ATOM 400 CD2 TYR A 33 0.757 3.006 3.077 1.00 1.95 C ATOM 401 CE1 TYR A 33 2.331 2.553 5.296 1.00 3.32 C ATOM 402 CE2 TYR A 33 2.060 3.471 3.108 1.00 3.01 C ATOM 403 CZ TYR A 33 2.797 3.358 4.191 1.00 3.65 C ATOM 404 OH TYR A 33 4.139 3.698 4.260 1.00 4.80 O ATOM 0 H TYR A 33 -3.358 0.205 3.678 1.00 0.39 H new ATOM 0 HA TYR A 33 -0.416 -0.155 3.657 1.00 0.35 H new ATOM 0 HB2 TYR A 33 -1.704 2.183 3.253 1.00 0.46 H new ATOM 0 HB3 TYR A 33 -1.722 2.139 5.005 1.00 0.46 H new ATOM 0 HD1 TYR A 33 0.638 1.548 6.104 1.00 2.20 H new ATOM 0 HD2 TYR A 33 0.148 3.188 2.204 1.00 1.95 H new ATOM 0 HE1 TYR A 33 2.980 2.320 6.127 1.00 3.32 H new ATOM 0 HE2 TYR A 33 2.479 3.935 2.227 1.00 3.01 H new ATOM 0 HH TYR A 33 4.380 4.240 3.480 1.00 4.80 H new ATOM 414 N TYR A 34 -0.509 -0.543 6.154 1.00 0.31 N ATOM 415 CA TYR A 34 -0.606 -0.992 7.528 1.00 0.39 C ATOM 416 C TYR A 34 0.384 -0.229 8.383 1.00 0.28 C ATOM 417 O TYR A 34 1.512 -0.003 7.962 1.00 0.42 O ATOM 418 CB TYR A 34 -0.321 -2.496 7.630 1.00 0.68 C ATOM 419 CG TYR A 34 -1.258 -3.376 6.833 1.00 0.95 C ATOM 420 CD1 TYR A 34 -2.438 -3.852 7.393 1.00 1.52 C ATOM 421 CD2 TYR A 34 -0.969 -3.722 5.520 1.00 1.05 C ATOM 422 CE1 TYR A 34 -3.302 -4.645 6.666 1.00 1.98 C ATOM 423 CE2 TYR A 34 -1.829 -4.518 4.786 1.00 1.42 C ATOM 424 CZ TYR A 34 -2.966 -5.015 5.372 1.00 1.86 C ATOM 425 OH TYR A 34 -3.859 -5.764 4.637 1.00 2.36 O ATOM 0 H TYR A 34 0.444 -0.470 5.797 1.00 0.31 H new ATOM 0 HA TYR A 34 -1.620 -0.806 7.883 1.00 0.39 H new ATOM 0 HB2 TYR A 34 0.700 -2.681 7.296 1.00 0.68 H new ATOM 0 HB3 TYR A 34 -0.372 -2.791 8.678 1.00 0.68 H new ATOM 0 HD1 TYR A 34 -2.682 -3.597 8.414 1.00 1.52 H new ATOM 0 HD2 TYR A 34 -0.058 -3.364 5.064 1.00 1.05 H new ATOM 0 HE1 TYR A 34 -4.233 -4.975 7.101 1.00 1.98 H new ATOM 0 HE2 TYR A 34 -1.607 -4.748 3.754 1.00 1.42 H new ATOM 0 HH TYR A 34 -3.483 -5.944 3.750 1.00 2.36 H new ATOM 435 N HIS A 35 -0.032 0.190 9.566 1.00 0.29 N ATOM 436 CA HIS A 35 0.901 0.782 10.515 1.00 0.36 C ATOM 437 C HIS A 35 0.966 -0.070 11.775 1.00 0.37 C ATOM 438 O HIS A 35 -0.045 -0.308 12.436 1.00 0.38 O ATOM 439 CB HIS A 35 0.518 2.225 10.865 1.00 0.56 C ATOM 440 CG HIS A 35 1.124 3.265 9.964 1.00 0.85 C ATOM 441 ND1 HIS A 35 1.505 4.516 10.408 1.00 1.43 N ATOM 442 CD2 HIS A 35 1.415 3.240 8.641 1.00 1.51 C ATOM 443 CE1 HIS A 35 2.006 5.204 9.400 1.00 1.86 C ATOM 444 NE2 HIS A 35 1.963 4.455 8.320 1.00 1.93 N ATOM 0 H HIS A 35 -0.997 0.133 9.892 1.00 0.29 H new ATOM 0 HA HIS A 35 1.884 0.811 10.046 1.00 0.36 H new ATOM 0 HB2 HIS A 35 -0.567 2.319 10.829 1.00 0.56 H new ATOM 0 HB3 HIS A 35 0.822 2.430 11.892 1.00 0.56 H new ATOM 0 HD2 HIS A 35 1.246 2.415 7.964 1.00 1.51 H new ATOM 0 HE1 HIS A 35 2.387 6.213 9.453 1.00 1.86 H new ATOM 0 HE2 HIS A 35 2.285 4.733 7.393 1.00 1.93 H new ATOM 453 N VAL A 36 2.170 -0.537 12.079 1.00 0.45 N ATOM 454 CA VAL A 36 2.430 -1.443 13.203 1.00 0.57 C ATOM 455 C VAL A 36 1.916 -0.916 14.550 1.00 0.68 C ATOM 456 O VAL A 36 1.584 -1.706 15.436 1.00 0.77 O ATOM 457 CB VAL A 36 3.942 -1.778 13.288 1.00 0.71 C ATOM 458 CG1 VAL A 36 4.324 -2.349 14.648 1.00 1.02 C ATOM 459 CG2 VAL A 36 4.315 -2.772 12.199 1.00 0.66 C ATOM 0 H VAL A 36 3.008 -0.297 11.549 1.00 0.45 H new ATOM 0 HA VAL A 36 1.865 -2.353 13.000 1.00 0.57 H new ATOM 0 HB VAL A 36 4.491 -0.847 13.148 1.00 0.71 H new ATOM 0 HG11 VAL A 36 5.391 -2.569 14.663 1.00 1.02 H new ATOM 0 HG12 VAL A 36 4.092 -1.622 15.426 1.00 1.02 H new ATOM 0 HG13 VAL A 36 3.762 -3.265 14.829 1.00 1.02 H new ATOM 0 HG21 VAL A 36 5.378 -3.002 12.265 1.00 0.66 H new ATOM 0 HG22 VAL A 36 3.737 -3.687 12.328 1.00 0.66 H new ATOM 0 HG23 VAL A 36 4.097 -2.340 11.222 1.00 0.66 H new ATOM 469 N ILE A 37 1.781 0.396 14.673 1.00 0.71 N ATOM 470 CA ILE A 37 1.534 1.037 15.972 1.00 0.86 C ATOM 471 C ILE A 37 0.329 0.455 16.724 1.00 0.81 C ATOM 472 O ILE A 37 0.450 0.028 17.872 1.00 0.96 O ATOM 473 CB ILE A 37 1.299 2.550 15.776 1.00 0.95 C ATOM 474 CG1 ILE A 37 0.364 2.809 14.577 1.00 0.85 C ATOM 475 CG2 ILE A 37 2.627 3.264 15.576 1.00 1.15 C ATOM 476 CD1 ILE A 37 -0.043 4.261 14.427 1.00 1.13 C ATOM 0 H ILE A 37 1.837 1.047 13.890 1.00 0.71 H new ATOM 0 HA ILE A 37 2.423 0.847 16.574 1.00 0.86 H new ATOM 0 HB ILE A 37 0.819 2.943 16.672 1.00 0.95 H new ATOM 0 HG12 ILE A 37 0.861 2.483 13.663 1.00 0.85 H new ATOM 0 HG13 ILE A 37 -0.532 2.199 14.688 1.00 0.85 H new ATOM 0 HG21 ILE A 37 2.450 4.331 15.439 1.00 1.15 H new ATOM 0 HG22 ILE A 37 3.258 3.111 16.452 1.00 1.15 H new ATOM 0 HG23 ILE A 37 3.127 2.863 14.694 1.00 1.15 H new ATOM 0 HD11 ILE A 37 -0.700 4.367 13.564 1.00 1.13 H new ATOM 0 HD12 ILE A 37 -0.568 4.586 15.325 1.00 1.13 H new ATOM 0 HD13 ILE A 37 0.846 4.875 14.284 1.00 1.13 H new ATOM 488 N THR A 38 -0.817 0.423 16.076 1.00 0.66 N ATOM 489 CA THR A 38 -2.007 -0.167 16.645 1.00 0.68 C ATOM 490 C THR A 38 -2.388 -1.371 15.821 1.00 0.66 C ATOM 491 O THR A 38 -3.461 -1.956 15.997 1.00 0.76 O ATOM 492 CB THR A 38 -3.177 0.830 16.709 1.00 0.72 C ATOM 493 OG1 THR A 38 -3.321 1.497 15.452 1.00 1.11 O ATOM 494 CG2 THR A 38 -2.959 1.857 17.810 1.00 1.09 C ATOM 0 H THR A 38 -0.948 0.806 15.140 1.00 0.66 H new ATOM 0 HA THR A 38 -1.790 -0.462 17.672 1.00 0.68 H new ATOM 0 HB THR A 38 -4.086 0.271 16.932 1.00 0.72 H new ATOM 0 HG1 THR A 38 -4.069 2.129 15.501 1.00 1.11 H new ATOM 0 HG21 THR A 38 -3.800 2.549 17.833 1.00 1.09 H new ATOM 0 HG22 THR A 38 -2.880 1.349 18.771 1.00 1.09 H new ATOM 0 HG23 THR A 38 -2.040 2.410 17.615 1.00 1.09 H new ATOM 502 N ARG A 39 -1.475 -1.721 14.903 1.00 0.61 N ATOM 503 CA ARG A 39 -1.702 -2.778 13.931 1.00 0.71 C ATOM 504 C ARG A 39 -2.850 -2.369 13.028 1.00 0.71 C ATOM 505 O ARG A 39 -3.727 -3.163 12.685 1.00 0.92 O ATOM 506 CB ARG A 39 -1.978 -4.086 14.658 1.00 0.96 C ATOM 507 CG ARG A 39 -0.972 -4.314 15.769 1.00 1.07 C ATOM 508 CD ARG A 39 -1.459 -5.340 16.774 1.00 1.47 C ATOM 509 NE ARG A 39 -1.648 -6.661 16.174 1.00 2.18 N ATOM 510 CZ ARG A 39 -2.708 -7.434 16.398 1.00 2.79 C ATOM 511 NH1 ARG A 39 -3.728 -6.979 17.115 1.00 2.77 N ATOM 512 NH2 ARG A 39 -2.757 -8.651 15.876 1.00 3.79 N ATOM 0 H ARG A 39 -0.562 -1.274 14.821 1.00 0.61 H new ATOM 0 HA ARG A 39 -0.820 -2.933 13.310 1.00 0.71 H new ATOM 0 HB2 ARG A 39 -2.986 -4.070 15.073 1.00 0.96 H new ATOM 0 HB3 ARG A 39 -1.938 -4.915 13.951 1.00 0.96 H new ATOM 0 HG2 ARG A 39 -0.027 -4.647 15.340 1.00 1.07 H new ATOM 0 HG3 ARG A 39 -0.776 -3.371 16.279 1.00 1.07 H new ATOM 0 HD2 ARG A 39 -0.741 -5.414 17.591 1.00 1.47 H new ATOM 0 HD3 ARG A 39 -2.401 -5.002 17.207 1.00 1.47 H new ATOM 0 HE ARG A 39 -0.924 -7.010 15.546 1.00 2.18 H new ATOM 0 HH11 ARG A 39 -3.701 -6.034 17.497 1.00 2.77 H new ATOM 0 HH12 ARG A 39 -4.538 -7.575 17.284 1.00 2.77 H new ATOM 0 HH21 ARG A 39 -1.984 -8.992 15.305 1.00 3.79 H new ATOM 0 HH22 ARG A 39 -3.568 -9.246 16.045 1.00 3.79 H new ATOM 526 N GLN A 40 -2.820 -1.094 12.665 1.00 0.58 N ATOM 527 CA GLN A 40 -3.906 -0.459 11.961 1.00 0.73 C ATOM 528 C GLN A 40 -3.761 -0.502 10.478 1.00 0.81 C ATOM 529 O GLN A 40 -2.668 -0.583 9.915 1.00 0.69 O ATOM 530 CB GLN A 40 -4.073 0.989 12.392 1.00 0.75 C ATOM 531 CG GLN A 40 -2.775 1.742 12.447 1.00 0.66 C ATOM 532 CD GLN A 40 -2.675 2.782 11.359 1.00 0.83 C ATOM 533 OE1 GLN A 40 -3.372 2.536 10.269 1.00 0.96 O flip ATOM 534 NE2 GLN A 40 -2.004 3.800 11.507 1.00 0.92 N flip ATOM 0 H GLN A 40 -2.033 -0.474 12.856 1.00 0.58 H new ATOM 0 HA GLN A 40 -4.791 -1.037 12.227 1.00 0.73 H new ATOM 0 HB2 GLN A 40 -4.749 1.492 11.700 1.00 0.75 H new ATOM 0 HB3 GLN A 40 -4.544 1.017 13.375 1.00 0.75 H new ATOM 0 HG2 GLN A 40 -2.678 2.225 13.419 1.00 0.66 H new ATOM 0 HG3 GLN A 40 -1.946 1.041 12.355 1.00 0.66 H new ATOM 0 HE21 GLN A 40 -1.481 3.945 12.371 1.00 0.92 H new ATOM 0 HE22 GLN A 40 -1.970 4.500 10.766 1.00 0.92 H new ATOM 543 N THR A 41 -4.911 -0.413 9.879 1.00 1.04 N ATOM 544 CA THR A 41 -5.048 -0.320 8.457 1.00 1.19 C ATOM 545 C THR A 41 -5.847 0.927 8.123 1.00 1.50 C ATOM 546 O THR A 41 -6.662 1.373 8.932 1.00 1.70 O ATOM 547 CB THR A 41 -5.769 -1.542 7.887 1.00 1.56 C ATOM 548 OG1 THR A 41 -5.437 -2.718 8.640 1.00 1.60 O ATOM 549 CG2 THR A 41 -5.361 -1.723 6.449 1.00 1.56 C ATOM 0 H THR A 41 -5.801 -0.403 10.378 1.00 1.04 H new ATOM 0 HA THR A 41 -4.053 -0.273 8.015 1.00 1.19 H new ATOM 0 HB THR A 41 -6.846 -1.387 7.951 1.00 1.56 H new ATOM 0 HG1 THR A 41 -4.656 -3.154 8.239 1.00 1.60 H new ATOM 0 HG21 THR A 41 -5.870 -2.592 6.033 1.00 1.56 H new ATOM 0 HG22 THR A 41 -5.634 -0.835 5.879 1.00 1.56 H new ATOM 0 HG23 THR A 41 -4.283 -1.873 6.393 1.00 1.56 H new ATOM 557 N GLN A 42 -5.612 1.503 6.958 1.00 1.61 N ATOM 558 CA GLN A 42 -6.310 2.709 6.579 1.00 2.03 C ATOM 559 C GLN A 42 -7.189 2.419 5.388 1.00 2.31 C ATOM 560 O GLN A 42 -6.943 1.482 4.627 1.00 2.17 O ATOM 561 CB GLN A 42 -5.338 3.854 6.245 1.00 1.99 C ATOM 562 CG GLN A 42 -4.272 4.106 7.312 1.00 1.87 C ATOM 563 CD GLN A 42 -3.022 3.264 7.116 1.00 1.29 C ATOM 564 OE1 GLN A 42 -3.149 2.210 6.335 1.00 1.50 O flip ATOM 565 NE2 GLN A 42 -1.947 3.591 7.612 1.00 0.99 N flip ATOM 0 H GLN A 42 -4.948 1.156 6.266 1.00 1.61 H new ATOM 0 HA GLN A 42 -6.916 3.031 7.426 1.00 2.03 H new ATOM 0 HB2 GLN A 42 -4.843 3.631 5.300 1.00 1.99 H new ATOM 0 HB3 GLN A 42 -5.911 4.770 6.097 1.00 1.99 H new ATOM 0 HG2 GLN A 42 -3.998 5.161 7.301 1.00 1.87 H new ATOM 0 HG3 GLN A 42 -4.694 3.896 8.295 1.00 1.87 H new ATOM 0 HE21 GLN A 42 -1.891 4.414 8.211 1.00 0.99 H new ATOM 0 HE22 GLN A 42 -1.110 3.039 7.424 1.00 0.99 H new ATOM 574 N TRP A 43 -8.203 3.237 5.240 1.00 2.83 N ATOM 575 CA TRP A 43 -9.195 3.074 4.195 1.00 3.22 C ATOM 576 C TRP A 43 -8.706 3.776 2.956 1.00 3.14 C ATOM 577 O TRP A 43 -9.234 3.607 1.858 1.00 3.36 O ATOM 578 CB TRP A 43 -10.507 3.688 4.650 1.00 3.86 C ATOM 579 CG TRP A 43 -11.722 2.926 4.215 1.00 4.23 C ATOM 580 CD1 TRP A 43 -12.911 3.454 3.806 1.00 4.68 C ATOM 581 CD2 TRP A 43 -11.870 1.498 4.134 1.00 4.55 C ATOM 582 NE1 TRP A 43 -13.790 2.450 3.487 1.00 5.03 N ATOM 583 CE2 TRP A 43 -13.175 1.242 3.676 1.00 4.98 C ATOM 584 CE3 TRP A 43 -11.029 0.414 4.407 1.00 4.89 C ATOM 585 CZ2 TRP A 43 -13.659 -0.050 3.483 1.00 5.55 C ATOM 586 CZ3 TRP A 43 -11.510 -0.867 4.214 1.00 5.64 C ATOM 587 CH2 TRP A 43 -12.815 -1.091 3.757 1.00 5.89 C ATOM 0 H TRP A 43 -8.368 4.042 5.844 1.00 2.83 H new ATOM 0 HA TRP A 43 -9.351 2.016 3.983 1.00 3.22 H new ATOM 0 HB2 TRP A 43 -10.505 3.758 5.738 1.00 3.86 H new ATOM 0 HB3 TRP A 43 -10.572 4.706 4.265 1.00 3.86 H new ATOM 0 HD1 TRP A 43 -13.129 4.510 3.742 1.00 4.68 H new ATOM 0 HE1 TRP A 43 -14.748 2.583 3.161 1.00 5.03 H new ATOM 0 HE3 TRP A 43 -10.022 0.575 4.762 1.00 4.89 H new ATOM 0 HZ2 TRP A 43 -14.665 -0.224 3.130 1.00 5.55 H new ATOM 0 HZ3 TRP A 43 -10.868 -1.711 4.419 1.00 5.64 H new ATOM 0 HH2 TRP A 43 -13.161 -2.105 3.618 1.00 5.89 H new ATOM 598 N ASP A 44 -7.702 4.593 3.177 1.00 2.95 N ATOM 599 CA ASP A 44 -7.044 5.324 2.108 1.00 3.01 C ATOM 600 C ASP A 44 -5.848 4.526 1.601 1.00 2.38 C ATOM 601 O ASP A 44 -4.831 4.433 2.287 1.00 1.93 O ATOM 602 CB ASP A 44 -6.580 6.691 2.618 1.00 3.23 C ATOM 603 CG ASP A 44 -6.217 7.637 1.493 1.00 3.54 C ATOM 604 OD1 ASP A 44 -5.084 7.566 0.981 1.00 3.59 O ATOM 605 OD2 ASP A 44 -7.072 8.470 1.123 1.00 3.97 O ATOM 0 H ASP A 44 -7.315 4.773 4.103 1.00 2.95 H new ATOM 0 HA ASP A 44 -7.749 5.473 1.290 1.00 3.01 H new ATOM 0 HB2 ASP A 44 -7.370 7.137 3.223 1.00 3.23 H new ATOM 0 HB3 ASP A 44 -5.716 6.558 3.270 1.00 3.23 H new ATOM 610 N PRO A 45 -5.975 3.903 0.415 1.00 2.70 N ATOM 611 CA PRO A 45 -4.909 3.106 -0.197 1.00 2.44 C ATOM 612 C PRO A 45 -3.886 3.989 -0.911 1.00 1.68 C ATOM 613 O PRO A 45 -4.140 4.477 -2.014 1.00 2.18 O ATOM 614 CB PRO A 45 -5.651 2.222 -1.215 1.00 3.51 C ATOM 615 CG PRO A 45 -7.103 2.563 -1.085 1.00 4.20 C ATOM 616 CD PRO A 45 -7.168 3.912 -0.427 1.00 3.68 C ATOM 0 HA PRO A 45 -4.347 2.536 0.543 1.00 2.44 H new ATOM 0 HB2 PRO A 45 -5.296 2.412 -2.228 1.00 3.51 H new ATOM 0 HB3 PRO A 45 -5.480 1.165 -1.011 1.00 3.51 H new ATOM 0 HG2 PRO A 45 -7.585 2.585 -2.062 1.00 4.20 H new ATOM 0 HG3 PRO A 45 -7.625 1.815 -0.488 1.00 4.20 H new ATOM 0 HD2 PRO A 45 -7.146 4.722 -1.156 1.00 3.68 H new ATOM 0 HD3 PRO A 45 -8.079 4.036 0.159 1.00 3.68 H new ATOM 624 N PRO A 46 -2.724 4.213 -0.286 1.00 1.32 N ATOM 625 CA PRO A 46 -1.725 5.157 -0.774 1.00 1.46 C ATOM 626 C PRO A 46 -0.780 4.592 -1.835 1.00 1.11 C ATOM 627 O PRO A 46 -0.735 5.107 -2.954 1.00 1.33 O ATOM 628 CB PRO A 46 -0.932 5.524 0.491 1.00 2.51 C ATOM 629 CG PRO A 46 -1.576 4.769 1.610 1.00 2.77 C ATOM 630 CD PRO A 46 -2.293 3.616 0.972 1.00 2.16 C ATOM 0 HA PRO A 46 -2.209 5.996 -1.274 1.00 1.46 H new ATOM 0 HB2 PRO A 46 0.118 5.250 0.388 1.00 2.51 H new ATOM 0 HB3 PRO A 46 -0.964 6.598 0.675 1.00 2.51 H new ATOM 0 HG2 PRO A 46 -0.831 4.418 2.324 1.00 2.77 H new ATOM 0 HG3 PRO A 46 -2.270 5.404 2.160 1.00 2.77 H new ATOM 0 HD2 PRO A 46 -1.638 2.758 0.818 1.00 2.16 H new ATOM 0 HD3 PRO A 46 -3.134 3.271 1.573 1.00 2.16 H new ATOM 638 N THR A 47 -0.043 3.527 -1.519 1.00 0.89 N ATOM 639 CA THR A 47 1.105 3.173 -2.304 1.00 1.13 C ATOM 640 C THR A 47 1.439 1.734 -2.106 1.00 1.14 C ATOM 641 O THR A 47 1.500 1.234 -0.994 1.00 1.87 O ATOM 642 CB THR A 47 2.322 4.046 -1.937 1.00 1.77 C ATOM 643 OG1 THR A 47 2.182 4.540 -0.596 1.00 2.46 O ATOM 644 CG2 THR A 47 2.476 5.207 -2.906 1.00 2.43 C ATOM 0 H THR A 47 -0.230 2.909 -0.729 1.00 0.89 H new ATOM 0 HA THR A 47 0.861 3.347 -3.352 1.00 1.13 H new ATOM 0 HB THR A 47 3.218 3.428 -2.004 1.00 1.77 H new ATOM 0 HG1 THR A 47 2.959 5.092 -0.368 1.00 2.46 H new ATOM 0 HG21 THR A 47 3.342 5.805 -2.622 1.00 2.43 H new ATOM 0 HG22 THR A 47 2.616 4.822 -3.916 1.00 2.43 H new ATOM 0 HG23 THR A 47 1.581 5.828 -2.875 1.00 2.43 H new ATOM 652 N TRP A 48 1.589 1.082 -3.222 1.00 1.17 N ATOM 653 CA TRP A 48 2.010 -0.290 -3.288 1.00 1.56 C ATOM 654 C TRP A 48 3.460 -0.381 -2.886 1.00 1.48 C ATOM 655 O TRP A 48 3.965 -1.419 -2.458 1.00 2.04 O ATOM 656 CB TRP A 48 1.817 -0.750 -4.710 1.00 2.04 C ATOM 657 CG TRP A 48 2.271 -2.151 -4.979 1.00 2.58 C ATOM 658 CD1 TRP A 48 1.918 -3.272 -4.288 1.00 3.01 C ATOM 659 CD2 TRP A 48 3.160 -2.580 -6.016 1.00 3.21 C ATOM 660 NE1 TRP A 48 2.523 -4.374 -4.837 1.00 3.46 N ATOM 661 CE2 TRP A 48 3.295 -3.975 -5.897 1.00 3.56 C ATOM 662 CE3 TRP A 48 3.854 -1.921 -7.035 1.00 3.92 C ATOM 663 CZ2 TRP A 48 4.092 -4.722 -6.757 1.00 4.28 C ATOM 664 CZ3 TRP A 48 4.648 -2.664 -7.887 1.00 4.82 C ATOM 665 CH2 TRP A 48 4.760 -4.050 -7.745 1.00 4.88 C ATOM 0 H TRP A 48 1.418 1.500 -4.137 1.00 1.17 H new ATOM 0 HA TRP A 48 1.431 -0.921 -2.613 1.00 1.56 H new ATOM 0 HB2 TRP A 48 0.760 -0.670 -4.964 1.00 2.04 H new ATOM 0 HB3 TRP A 48 2.356 -0.074 -5.373 1.00 2.04 H new ATOM 0 HD1 TRP A 48 1.258 -3.290 -3.433 1.00 3.01 H new ATOM 0 HE1 TRP A 48 2.416 -5.334 -4.510 1.00 3.46 H new ATOM 0 HE3 TRP A 48 3.771 -0.851 -7.154 1.00 3.92 H new ATOM 0 HZ2 TRP A 48 4.181 -5.793 -6.650 1.00 4.28 H new ATOM 0 HZ3 TRP A 48 5.191 -2.166 -8.676 1.00 4.82 H new ATOM 0 HH2 TRP A 48 5.387 -4.602 -8.429 1.00 4.88 H new ATOM 676 N GLU A 49 4.100 0.752 -3.002 1.00 1.05 N ATOM 677 CA GLU A 49 5.485 0.880 -2.745 1.00 1.17 C ATOM 678 C GLU A 49 5.701 1.794 -1.562 1.00 1.71 C ATOM 679 O GLU A 49 4.746 2.288 -0.971 1.00 2.32 O ATOM 680 CB GLU A 49 6.206 1.380 -3.981 1.00 1.18 C ATOM 681 CG GLU A 49 5.317 1.622 -5.207 1.00 1.62 C ATOM 682 CD GLU A 49 4.415 2.846 -5.120 1.00 2.47 C ATOM 683 OE1 GLU A 49 4.883 3.963 -5.426 1.00 2.83 O ATOM 684 OE2 GLU A 49 3.257 2.705 -4.687 1.00 3.23 O ATOM 0 H GLU A 49 3.651 1.623 -3.285 1.00 1.05 H new ATOM 0 HA GLU A 49 5.902 -0.096 -2.498 1.00 1.17 H new ATOM 0 HB2 GLU A 49 6.715 2.311 -3.733 1.00 1.18 H new ATOM 0 HB3 GLU A 49 6.977 0.657 -4.249 1.00 1.18 H new ATOM 0 HG2 GLU A 49 5.955 1.722 -6.085 1.00 1.62 H new ATOM 0 HG3 GLU A 49 4.694 0.741 -5.364 1.00 1.62 H new