USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 324 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 35 HIS : +bothHN:sc= -6.28! C(o=-4.6!,f=-21!) USER MOD Set 1.2: A 38 THR OG1 : rot -168:sc=-0.00368 USER MOD Set 1.3: A 40 GLN : amide:sc= 0.633 K(o=-4.6,f=-5.1) USER MOD Set 1.4: A 42 GLN : amide:sc= 1.04 K(o=-4.6,f=-7.6!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -26:sc= 0.186 USER MOD Single : A 20 ASN : amide:sc= -2.33! C(o=-2.3!,f=-2.7!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -171:sc= -0.0229 (180deg=-0.132) 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 41 THR OG1 : rot 62:sc= 0.429 USER MOD ----------------------------------------------------------------- ATOM 33 N LEU A 4 -11.837 5.510 3.642 1.00 0.96 N ATOM 34 CA LEU A 4 -11.548 5.656 2.222 1.00 0.86 C ATOM 35 C LEU A 4 -11.364 4.290 1.565 1.00 0.82 C ATOM 36 O LEU A 4 -10.620 3.439 2.054 1.00 0.85 O ATOM 37 CB LEU A 4 -10.282 6.495 2.024 1.00 0.92 C ATOM 38 CG LEU A 4 -10.383 7.951 2.484 1.00 1.26 C ATOM 39 CD1 LEU A 4 -9.038 8.645 2.353 1.00 1.58 C ATOM 40 CD2 LEU A 4 -11.439 8.692 1.680 1.00 1.70 C ATOM 0 HA LEU A 4 -12.393 6.161 1.753 1.00 0.86 H new ATOM 0 HB2 LEU A 4 -9.462 6.018 2.561 1.00 0.92 H new ATOM 0 HB3 LEU A 4 -10.020 6.483 0.966 1.00 0.92 H new ATOM 0 HG LEU A 4 -10.677 7.959 3.534 1.00 1.26 H new ATOM 0 HD11 LEU A 4 -9.129 9.679 2.684 1.00 1.58 H new ATOM 0 HD12 LEU A 4 -8.301 8.130 2.969 1.00 1.58 H new ATOM 0 HD13 LEU A 4 -8.718 8.625 1.311 1.00 1.58 H new ATOM 0 HD21 LEU A 4 -11.497 9.726 2.021 1.00 1.70 H new ATOM 0 HD22 LEU A 4 -11.172 8.673 0.623 1.00 1.70 H new ATOM 0 HD23 LEU A 4 -12.407 8.210 1.818 1.00 1.70 H new ATOM 52 N PRO A 5 -12.087 4.075 0.454 1.00 0.84 N ATOM 53 CA PRO A 5 -12.122 2.798 -0.276 1.00 0.88 C ATOM 54 C PRO A 5 -10.804 2.470 -0.973 1.00 0.82 C ATOM 55 O PRO A 5 -10.003 3.357 -1.279 1.00 0.76 O ATOM 56 CB PRO A 5 -13.227 3.007 -1.326 1.00 0.96 C ATOM 57 CG PRO A 5 -13.955 4.233 -0.899 1.00 1.16 C ATOM 58 CD PRO A 5 -12.947 5.077 -0.187 1.00 0.91 C ATOM 0 HA PRO A 5 -12.301 1.964 0.403 1.00 0.88 H new ATOM 0 HB2 PRO A 5 -12.803 3.129 -2.323 1.00 0.96 H new ATOM 0 HB3 PRO A 5 -13.896 2.148 -1.368 1.00 0.96 H new ATOM 0 HG2 PRO A 5 -14.370 4.760 -1.758 1.00 1.16 H new ATOM 0 HG3 PRO A 5 -14.790 3.984 -0.244 1.00 1.16 H new ATOM 0 HD2 PRO A 5 -12.388 5.710 -0.877 1.00 0.91 H new ATOM 0 HD3 PRO A 5 -13.414 5.737 0.544 1.00 0.91 H new ATOM 66 N PRO A 6 -10.569 1.171 -1.232 1.00 0.86 N ATOM 67 CA PRO A 6 -9.357 0.696 -1.905 1.00 0.80 C ATOM 68 C PRO A 6 -9.244 1.200 -3.343 1.00 0.73 C ATOM 69 O PRO A 6 -10.243 1.355 -4.046 1.00 0.80 O ATOM 70 CB PRO A 6 -9.508 -0.834 -1.894 1.00 0.91 C ATOM 71 CG PRO A 6 -10.542 -1.120 -0.861 1.00 1.16 C ATOM 72 CD PRO A 6 -11.466 0.060 -0.873 1.00 0.99 C ATOM 0 HA PRO A 6 -8.458 1.056 -1.404 1.00 0.80 H new ATOM 0 HB2 PRO A 6 -9.815 -1.206 -2.871 1.00 0.91 H new ATOM 0 HB3 PRO A 6 -8.564 -1.321 -1.650 1.00 0.91 H new ATOM 0 HG2 PRO A 6 -11.080 -2.040 -1.090 1.00 1.16 H new ATOM 0 HG3 PRO A 6 -10.088 -1.252 0.121 1.00 1.16 H new ATOM 0 HD2 PRO A 6 -12.269 -0.062 -1.599 1.00 0.99 H new ATOM 0 HD3 PRO A 6 -11.935 0.216 0.098 1.00 0.99 H new ATOM 80 N PRO A 7 -8.012 1.496 -3.773 1.00 0.63 N ATOM 81 CA PRO A 7 -7.692 1.929 -5.133 1.00 0.58 C ATOM 82 C PRO A 7 -7.463 0.766 -6.094 1.00 0.60 C ATOM 83 O PRO A 7 -7.146 -0.346 -5.675 1.00 0.64 O ATOM 84 CB PRO A 7 -6.362 2.685 -4.957 1.00 0.51 C ATOM 85 CG PRO A 7 -6.058 2.650 -3.493 1.00 0.54 C ATOM 86 CD PRO A 7 -6.808 1.473 -2.951 1.00 0.60 C ATOM 0 HA PRO A 7 -8.509 2.512 -5.559 1.00 0.58 H new ATOM 0 HB2 PRO A 7 -5.566 2.213 -5.532 1.00 0.51 H new ATOM 0 HB3 PRO A 7 -6.447 3.712 -5.313 1.00 0.51 H new ATOM 0 HG2 PRO A 7 -4.987 2.546 -3.318 1.00 0.54 H new ATOM 0 HG3 PRO A 7 -6.373 3.573 -3.006 1.00 0.54 H new ATOM 0 HD2 PRO A 7 -6.251 0.543 -3.065 1.00 0.60 H new ATOM 0 HD3 PRO A 7 -7.033 1.582 -1.890 1.00 0.60 H new ATOM 94 N SER A 8 -7.629 1.033 -7.379 1.00 0.63 N ATOM 95 CA SER A 8 -7.079 0.162 -8.399 1.00 0.67 C ATOM 96 C SER A 8 -5.665 0.673 -8.636 1.00 0.57 C ATOM 97 O SER A 8 -5.444 1.886 -8.580 1.00 0.50 O ATOM 98 CB SER A 8 -7.925 0.233 -9.677 1.00 0.80 C ATOM 99 OG SER A 8 -7.550 -0.770 -10.609 1.00 1.57 O ATOM 0 H SER A 8 -8.137 1.842 -7.737 1.00 0.63 H new ATOM 0 HA SER A 8 -7.077 -0.885 -8.095 1.00 0.67 H new ATOM 0 HB2 SER A 8 -8.979 0.119 -9.423 1.00 0.80 H new ATOM 0 HB3 SER A 8 -7.812 1.216 -10.134 1.00 0.80 H new ATOM 0 HG SER A 8 -8.109 -0.698 -11.410 1.00 1.57 H new ATOM 105 N PRO A 9 -4.681 -0.208 -8.871 1.00 0.62 N ATOM 106 CA PRO A 9 -3.283 0.189 -8.738 1.00 0.57 C ATOM 107 C PRO A 9 -2.856 1.255 -9.739 1.00 0.49 C ATOM 108 O PRO A 9 -3.144 1.170 -10.935 1.00 0.61 O ATOM 109 CB PRO A 9 -2.512 -1.114 -9.000 1.00 0.79 C ATOM 110 CG PRO A 9 -3.517 -2.209 -8.862 1.00 0.96 C ATOM 111 CD PRO A 9 -4.837 -1.615 -9.253 1.00 0.81 C ATOM 0 HA PRO A 9 -3.096 0.636 -7.761 1.00 0.57 H new ATOM 0 HB2 PRO A 9 -2.067 -1.113 -9.995 1.00 0.79 H new ATOM 0 HB3 PRO A 9 -1.697 -1.238 -8.287 1.00 0.79 H new ATOM 0 HG2 PRO A 9 -3.264 -3.053 -9.504 1.00 0.96 H new ATOM 0 HG3 PRO A 9 -3.546 -2.584 -7.839 1.00 0.96 H new ATOM 0 HD2 PRO A 9 -5.031 -1.726 -10.320 1.00 0.81 H new ATOM 0 HD3 PRO A 9 -5.666 -2.088 -8.727 1.00 0.81 H new ATOM 119 N PRO A 10 -2.147 2.271 -9.235 1.00 0.44 N ATOM 120 CA PRO A 10 -1.477 3.285 -10.029 1.00 0.52 C ATOM 121 C PRO A 10 -0.041 2.888 -10.353 1.00 0.51 C ATOM 122 O PRO A 10 0.577 2.104 -9.631 1.00 0.50 O ATOM 123 CB PRO A 10 -1.496 4.520 -9.112 1.00 0.67 C ATOM 124 CG PRO A 10 -1.965 4.044 -7.769 1.00 0.72 C ATOM 125 CD PRO A 10 -1.966 2.543 -7.813 1.00 0.56 C ATOM 0 HA PRO A 10 -1.961 3.446 -10.992 1.00 0.52 H new ATOM 0 HB2 PRO A 10 -0.504 4.966 -9.041 1.00 0.67 H new ATOM 0 HB3 PRO A 10 -2.163 5.287 -9.507 1.00 0.67 H new ATOM 0 HG2 PRO A 10 -1.307 4.407 -6.980 1.00 0.72 H new ATOM 0 HG3 PRO A 10 -2.963 4.424 -7.552 1.00 0.72 H new ATOM 0 HD2 PRO A 10 -1.033 2.125 -7.435 1.00 0.56 H new ATOM 0 HD3 PRO A 10 -2.771 2.120 -7.213 1.00 0.56 H new ATOM 133 N ALA A 11 0.489 3.443 -11.432 1.00 0.69 N ATOM 134 CA ALA A 11 1.905 3.297 -11.749 1.00 0.81 C ATOM 135 C ALA A 11 2.740 4.106 -10.758 1.00 0.71 C ATOM 136 O ALA A 11 3.861 3.734 -10.411 1.00 0.74 O ATOM 137 CB ALA A 11 2.180 3.746 -13.175 1.00 1.07 C ATOM 0 H ALA A 11 -0.039 3.999 -12.105 1.00 0.69 H new ATOM 0 HA ALA A 11 2.182 2.246 -11.667 1.00 0.81 H new ATOM 0 HB1 ALA A 11 3.241 3.630 -13.395 1.00 1.07 H new ATOM 0 HB2 ALA A 11 1.598 3.137 -13.867 1.00 1.07 H new ATOM 0 HB3 ALA A 11 1.898 4.793 -13.288 1.00 1.07 H new ATOM 143 N ALA A 12 2.162 5.215 -10.305 1.00 0.69 N ATOM 144 CA ALA A 12 2.796 6.111 -9.338 1.00 0.69 C ATOM 145 C ALA A 12 3.034 5.433 -7.990 1.00 0.49 C ATOM 146 O ALA A 12 3.867 5.876 -7.210 1.00 0.53 O ATOM 147 CB ALA A 12 1.962 7.370 -9.155 1.00 0.87 C ATOM 0 H ALA A 12 1.235 5.521 -10.599 1.00 0.69 H new ATOM 0 HA ALA A 12 3.772 6.381 -9.742 1.00 0.69 H new ATOM 0 HB1 ALA A 12 2.447 8.026 -8.432 1.00 0.87 H new ATOM 0 HB2 ALA A 12 1.870 7.887 -10.110 1.00 0.87 H new ATOM 0 HB3 ALA A 12 0.971 7.100 -8.791 1.00 0.87 H new ATOM 153 N ALA A 13 2.317 4.345 -7.753 1.00 0.39 N ATOM 154 CA ALA A 13 2.258 3.688 -6.441 1.00 0.49 C ATOM 155 C ALA A 13 3.637 3.306 -5.894 1.00 0.62 C ATOM 156 O ALA A 13 3.825 3.234 -4.683 1.00 0.82 O ATOM 157 CB ALA A 13 1.374 2.455 -6.511 1.00 0.58 C ATOM 0 H ALA A 13 1.753 3.884 -8.467 1.00 0.39 H new ATOM 0 HA ALA A 13 1.833 4.416 -5.750 1.00 0.49 H new ATOM 0 HB1 ALA A 13 1.338 1.977 -5.532 1.00 0.58 H new ATOM 0 HB2 ALA A 13 0.367 2.746 -6.810 1.00 0.58 H new ATOM 0 HB3 ALA A 13 1.781 1.756 -7.242 1.00 0.58 H new ATOM 163 N THR A 14 4.580 3.044 -6.785 1.00 0.64 N ATOM 164 CA THR A 14 5.913 2.583 -6.403 1.00 0.88 C ATOM 165 C THR A 14 6.759 3.701 -5.773 1.00 0.81 C ATOM 166 O THR A 14 7.766 3.416 -5.118 1.00 1.02 O ATOM 167 CB THR A 14 6.668 1.972 -7.607 1.00 1.09 C ATOM 168 OG1 THR A 14 7.945 1.472 -7.184 1.00 1.44 O ATOM 169 CG2 THR A 14 6.864 2.993 -8.718 1.00 1.05 C ATOM 0 H THR A 14 4.447 3.143 -7.791 1.00 0.64 H new ATOM 0 HA THR A 14 5.762 1.809 -5.650 1.00 0.88 H new ATOM 0 HB THR A 14 6.063 1.154 -7.998 1.00 1.09 H new ATOM 0 HG1 THR A 14 8.244 1.967 -6.393 1.00 1.44 H new ATOM 0 HG21 THR A 14 7.398 2.530 -9.548 1.00 1.05 H new ATOM 0 HG22 THR A 14 5.892 3.346 -9.063 1.00 1.05 H new ATOM 0 HG23 THR A 14 7.443 3.836 -8.340 1.00 1.05 H new ATOM 177 N ILE A 15 6.397 4.958 -6.049 1.00 0.60 N ATOM 178 CA ILE A 15 7.130 6.131 -5.565 1.00 0.63 C ATOM 179 C ILE A 15 7.199 6.185 -4.019 1.00 0.74 C ATOM 180 O ILE A 15 6.963 5.192 -3.336 1.00 1.22 O ATOM 181 CB ILE A 15 6.458 7.422 -6.114 1.00 0.61 C ATOM 182 CG1 ILE A 15 7.434 8.600 -6.130 1.00 0.71 C ATOM 183 CG2 ILE A 15 5.209 7.772 -5.310 1.00 0.65 C ATOM 184 CD1 ILE A 15 8.655 8.347 -6.976 1.00 0.79 C ATOM 0 H ILE A 15 5.583 5.191 -6.618 1.00 0.60 H new ATOM 0 HA ILE A 15 8.155 6.057 -5.929 1.00 0.63 H new ATOM 0 HB ILE A 15 6.160 7.221 -7.143 1.00 0.61 H new ATOM 0 HG12 ILE A 15 6.919 9.485 -6.502 1.00 0.71 H new ATOM 0 HG13 ILE A 15 7.746 8.819 -5.109 1.00 0.71 H new ATOM 0 HG21 ILE A 15 4.758 8.678 -5.714 1.00 0.65 H new ATOM 0 HG22 ILE A 15 4.494 6.952 -5.373 1.00 0.65 H new ATOM 0 HG23 ILE A 15 5.482 7.936 -4.267 1.00 0.65 H new ATOM 0 HD11 ILE A 15 9.306 9.220 -6.945 1.00 0.79 H new ATOM 0 HD12 ILE A 15 9.192 7.480 -6.590 1.00 0.79 H new ATOM 0 HD13 ILE A 15 8.351 8.157 -8.006 1.00 0.79 H new ATOM 196 N VAL A 16 7.518 7.358 -3.482 1.00 0.91 N ATOM 197 CA VAL A 16 7.621 7.552 -2.039 1.00 1.01 C ATOM 198 C VAL A 16 6.277 7.288 -1.388 1.00 0.88 C ATOM 199 O VAL A 16 5.222 7.584 -1.954 1.00 0.96 O ATOM 200 CB VAL A 16 8.105 8.977 -1.694 1.00 1.34 C ATOM 201 CG1 VAL A 16 8.318 9.135 -0.194 1.00 1.47 C ATOM 202 CG2 VAL A 16 9.384 9.303 -2.449 1.00 1.56 C ATOM 0 H VAL A 16 7.711 8.196 -4.030 1.00 0.91 H new ATOM 0 HA VAL A 16 8.358 6.847 -1.654 1.00 1.01 H new ATOM 0 HB VAL A 16 7.330 9.679 -2.001 1.00 1.34 H new ATOM 0 HG11 VAL A 16 8.659 10.148 0.020 1.00 1.47 H new ATOM 0 HG12 VAL A 16 7.379 8.950 0.328 1.00 1.47 H new ATOM 0 HG13 VAL A 16 9.069 8.421 0.144 1.00 1.47 H new ATOM 0 HG21 VAL A 16 9.710 10.311 -2.194 1.00 1.56 H new ATOM 0 HG22 VAL A 16 10.161 8.589 -2.174 1.00 1.56 H new ATOM 0 HG23 VAL A 16 9.199 9.242 -3.521 1.00 1.56 H new ATOM 212 N LEU A 17 6.318 6.749 -0.188 1.00 0.81 N ATOM 213 CA LEU A 17 5.146 6.188 0.415 1.00 0.72 C ATOM 214 C LEU A 17 4.822 6.854 1.750 1.00 0.69 C ATOM 215 O LEU A 17 5.684 6.987 2.623 1.00 0.77 O ATOM 216 CB LEU A 17 5.404 4.702 0.608 1.00 0.81 C ATOM 217 CG LEU A 17 5.613 3.901 -0.671 1.00 1.50 C ATOM 218 CD1 LEU A 17 5.773 2.426 -0.358 1.00 1.79 C ATOM 219 CD2 LEU A 17 4.455 4.130 -1.601 1.00 2.36 C ATOM 0 H LEU A 17 7.160 6.691 0.385 1.00 0.81 H new ATOM 0 HA LEU A 17 4.283 6.354 -0.230 1.00 0.72 H new ATOM 0 HB2 LEU A 17 6.285 4.583 1.239 1.00 0.81 H new ATOM 0 HB3 LEU A 17 4.562 4.272 1.152 1.00 0.81 H new ATOM 0 HG LEU A 17 6.528 4.237 -1.158 1.00 1.50 H new ATOM 0 HD11 LEU A 17 5.921 1.871 -1.285 1.00 1.79 H new ATOM 0 HD12 LEU A 17 6.636 2.284 0.292 1.00 1.79 H new ATOM 0 HD13 LEU A 17 4.877 2.061 0.144 1.00 1.79 H new ATOM 0 HD21 LEU A 17 4.604 3.557 -2.516 1.00 2.36 H new ATOM 0 HD22 LEU A 17 3.532 3.809 -1.118 1.00 2.36 H new ATOM 0 HD23 LEU A 17 4.388 5.190 -1.844 1.00 2.36 H new ATOM 231 N PRO A 18 3.558 7.284 1.911 1.00 0.71 N ATOM 232 CA PRO A 18 3.074 7.917 3.129 1.00 0.72 C ATOM 233 C PRO A 18 2.493 6.906 4.121 1.00 0.58 C ATOM 234 O PRO A 18 1.503 6.234 3.826 1.00 0.60 O ATOM 235 CB PRO A 18 1.983 8.850 2.607 1.00 0.92 C ATOM 236 CG PRO A 18 1.457 8.195 1.365 1.00 1.14 C ATOM 237 CD PRO A 18 2.502 7.211 0.890 1.00 0.91 C ATOM 0 HA PRO A 18 3.867 8.421 3.682 1.00 0.72 H new ATOM 0 HB2 PRO A 18 1.193 8.982 3.346 1.00 0.92 H new ATOM 0 HB3 PRO A 18 2.384 9.840 2.389 1.00 0.92 H new ATOM 0 HG2 PRO A 18 0.516 7.685 1.570 1.00 1.14 H new ATOM 0 HG3 PRO A 18 1.255 8.940 0.595 1.00 1.14 H new ATOM 0 HD2 PRO A 18 2.093 6.204 0.811 1.00 0.91 H new ATOM 0 HD3 PRO A 18 2.882 7.479 -0.096 1.00 0.91 H new ATOM 245 N PRO A 19 3.093 6.817 5.321 1.00 0.57 N ATOM 246 CA PRO A 19 2.726 5.840 6.368 1.00 0.60 C ATOM 247 C PRO A 19 1.263 5.895 6.798 1.00 0.57 C ATOM 248 O PRO A 19 0.758 4.986 7.456 1.00 0.62 O ATOM 249 CB PRO A 19 3.597 6.276 7.526 1.00 0.75 C ATOM 250 CG PRO A 19 4.785 6.859 6.887 1.00 0.80 C ATOM 251 CD PRO A 19 4.224 7.653 5.758 1.00 0.67 C ATOM 0 HA PRO A 19 2.866 4.818 6.016 1.00 0.60 H new ATOM 0 HB2 PRO A 19 3.086 7.004 8.156 1.00 0.75 H new ATOM 0 HB3 PRO A 19 3.862 5.433 8.164 1.00 0.75 H new ATOM 0 HG2 PRO A 19 5.345 7.488 7.580 1.00 0.80 H new ATOM 0 HG3 PRO A 19 5.469 6.087 6.533 1.00 0.80 H new ATOM 0 HD2 PRO A 19 3.899 8.643 6.079 1.00 0.67 H new ATOM 0 HD3 PRO A 19 4.953 7.800 4.961 1.00 0.67 H new ATOM 259 N ASN A 20 0.605 6.974 6.420 1.00 0.58 N ATOM 260 CA ASN A 20 -0.812 7.216 6.722 1.00 0.67 C ATOM 261 C ASN A 20 -1.742 6.102 6.239 1.00 0.59 C ATOM 262 O ASN A 20 -2.917 6.091 6.598 1.00 0.71 O ATOM 263 CB ASN A 20 -1.295 8.512 6.074 1.00 0.82 C ATOM 264 CG ASN A 20 -0.711 9.765 6.672 1.00 0.98 C ATOM 265 OD1 ASN A 20 0.423 9.785 7.149 1.00 1.23 O ATOM 266 ND2 ASN A 20 -1.502 10.821 6.653 1.00 1.35 N ATOM 0 H ASN A 20 1.038 7.726 5.885 1.00 0.58 H new ATOM 0 HA ASN A 20 -0.858 7.267 7.810 1.00 0.67 H new ATOM 0 HB2 ASN A 20 -1.053 8.484 5.012 1.00 0.82 H new ATOM 0 HB3 ASN A 20 -2.381 8.559 6.152 1.00 0.82 H new ATOM 0 HD21 ASN A 20 -1.181 11.706 7.046 1.00 1.35 H new ATOM 0 HD22 ASN A 20 -2.435 10.752 6.245 1.00 1.35 H new ATOM 273 N TRP A 21 -1.243 5.180 5.429 1.00 0.46 N ATOM 274 CA TRP A 21 -2.110 4.279 4.705 1.00 0.45 C ATOM 275 C TRP A 21 -2.710 3.231 5.621 1.00 0.41 C ATOM 276 O TRP A 21 -2.214 2.968 6.719 1.00 0.49 O ATOM 277 CB TRP A 21 -1.347 3.592 3.560 1.00 0.58 C ATOM 278 CG TRP A 21 -0.278 2.618 3.988 1.00 0.82 C ATOM 279 CD1 TRP A 21 -0.435 1.487 4.743 1.00 1.72 C ATOM 280 CD2 TRP A 21 1.107 2.664 3.633 1.00 1.34 C ATOM 281 NE1 TRP A 21 0.770 0.856 4.906 1.00 1.93 N ATOM 282 CE2 TRP A 21 1.730 1.554 4.229 1.00 1.61 C ATOM 283 CE3 TRP A 21 1.882 3.542 2.876 1.00 2.36 C ATOM 284 CZ2 TRP A 21 3.089 1.302 4.089 1.00 2.22 C ATOM 285 CZ3 TRP A 21 3.228 3.289 2.735 1.00 3.15 C ATOM 286 CH2 TRP A 21 3.819 2.179 3.339 1.00 2.92 C ATOM 0 H TRP A 21 -0.247 5.041 5.261 1.00 0.46 H new ATOM 0 HA TRP A 21 -2.921 4.875 4.287 1.00 0.45 H new ATOM 0 HB2 TRP A 21 -2.065 3.064 2.933 1.00 0.58 H new ATOM 0 HB3 TRP A 21 -0.887 4.361 2.940 1.00 0.58 H new ATOM 0 HD1 TRP A 21 -1.373 1.142 5.151 1.00 1.72 H new ATOM 0 HE1 TRP A 21 0.925 0.004 5.445 1.00 1.93 H new ATOM 0 HE3 TRP A 21 1.434 4.406 2.408 1.00 2.36 H new ATOM 0 HZ2 TRP A 21 3.551 0.445 4.556 1.00 2.22 H new ATOM 0 HZ3 TRP A 21 3.836 3.961 2.147 1.00 3.15 H new ATOM 0 HH2 TRP A 21 4.878 2.009 3.210 1.00 2.92 H new ATOM 297 N LYS A 22 -3.787 2.651 5.148 1.00 0.41 N ATOM 298 CA LYS A 22 -4.499 1.618 5.875 1.00 0.43 C ATOM 299 C LYS A 22 -4.432 0.305 5.133 1.00 0.46 C ATOM 300 O LYS A 22 -3.965 0.232 3.992 1.00 0.50 O ATOM 301 CB LYS A 22 -5.957 1.995 6.098 1.00 0.50 C ATOM 302 CG LYS A 22 -6.146 3.036 7.178 1.00 0.82 C ATOM 303 CD LYS A 22 -5.849 2.434 8.540 1.00 0.86 C ATOM 304 CE LYS A 22 -6.900 1.421 8.933 1.00 1.54 C ATOM 305 NZ LYS A 22 -6.600 0.774 10.233 1.00 2.06 N ATOM 0 H LYS A 22 -4.199 2.881 4.244 1.00 0.41 H new ATOM 0 HA LYS A 22 -4.015 1.514 6.846 1.00 0.43 H new ATOM 0 HB2 LYS A 22 -6.375 2.370 5.164 1.00 0.50 H new ATOM 0 HB3 LYS A 22 -6.520 1.100 6.363 1.00 0.50 H new ATOM 0 HG2 LYS A 22 -5.487 3.885 6.995 1.00 0.82 H new ATOM 0 HG3 LYS A 22 -7.168 3.415 7.154 1.00 0.82 H new ATOM 0 HD2 LYS A 22 -4.869 1.957 8.523 1.00 0.86 H new ATOM 0 HD3 LYS A 22 -5.806 3.225 9.288 1.00 0.86 H new ATOM 0 HE2 LYS A 22 -7.871 1.912 8.990 1.00 1.54 H new ATOM 0 HE3 LYS A 22 -6.973 0.658 8.158 1.00 1.54 H new ATOM 0 HZ1 LYS A 22 -7.348 0.088 10.460 1.00 2.06 H new ATOM 0 HZ2 LYS A 22 -5.686 0.282 10.173 1.00 2.06 H new ATOM 0 HZ3 LYS A 22 -6.556 1.497 10.979 1.00 2.06 H new ATOM 319 N THR A 23 -4.912 -0.721 5.790 1.00 0.52 N ATOM 320 CA THR A 23 -4.873 -2.066 5.265 1.00 0.59 C ATOM 321 C THR A 23 -6.244 -2.700 5.293 1.00 0.61 C ATOM 322 O THR A 23 -7.062 -2.406 6.168 1.00 0.75 O ATOM 323 CB THR A 23 -3.903 -2.933 6.074 1.00 0.73 C ATOM 324 OG1 THR A 23 -4.084 -2.695 7.478 1.00 0.84 O ATOM 325 CG2 THR A 23 -2.484 -2.623 5.672 1.00 0.79 C ATOM 0 H THR A 23 -5.344 -0.648 6.711 1.00 0.52 H new ATOM 0 HA THR A 23 -4.531 -2.004 4.232 1.00 0.59 H new ATOM 0 HB THR A 23 -4.107 -3.984 5.869 1.00 0.73 H new ATOM 0 HG1 THR A 23 -3.461 -3.254 7.988 1.00 0.84 H new ATOM 0 HG21 THR A 23 -1.798 -3.242 6.250 1.00 0.79 H new ATOM 0 HG22 THR A 23 -2.353 -2.831 4.610 1.00 0.79 H new ATOM 0 HG23 THR A 23 -2.273 -1.571 5.864 1.00 0.79 H new ATOM 333 N ALA A 24 -6.502 -3.539 4.315 1.00 0.56 N ATOM 334 CA ALA A 24 -7.712 -4.320 4.287 1.00 0.58 C ATOM 335 C ALA A 24 -7.476 -5.626 3.563 1.00 0.50 C ATOM 336 O ALA A 24 -6.586 -5.732 2.716 1.00 0.49 O ATOM 337 CB ALA A 24 -8.832 -3.571 3.615 1.00 0.67 C ATOM 0 H ALA A 24 -5.881 -3.697 3.522 1.00 0.56 H new ATOM 0 HA ALA A 24 -7.999 -4.520 5.319 1.00 0.58 H new ATOM 0 HB1 ALA A 24 -9.731 -4.188 3.610 1.00 0.67 H new ATOM 0 HB2 ALA A 24 -9.029 -2.647 4.158 1.00 0.67 H new ATOM 0 HB3 ALA A 24 -8.548 -3.335 2.589 1.00 0.67 H new ATOM 343 N ARG A 25 -8.273 -6.608 3.907 1.00 0.51 N ATOM 344 CA ARG A 25 -8.190 -7.924 3.303 1.00 0.49 C ATOM 345 C ARG A 25 -9.571 -8.398 2.905 1.00 0.62 C ATOM 346 O ARG A 25 -10.555 -8.151 3.605 1.00 0.79 O ATOM 347 CB ARG A 25 -7.518 -8.912 4.254 1.00 0.56 C ATOM 348 CG ARG A 25 -7.903 -10.372 4.052 1.00 1.21 C ATOM 349 CD ARG A 25 -7.236 -11.262 5.084 1.00 1.29 C ATOM 350 NE ARG A 25 -7.655 -12.658 4.971 1.00 1.90 N ATOM 351 CZ ARG A 25 -6.974 -13.680 5.490 1.00 2.36 C ATOM 352 NH1 ARG A 25 -5.868 -13.462 6.190 1.00 2.40 N ATOM 353 NH2 ARG A 25 -7.421 -14.917 5.340 1.00 3.31 N ATOM 0 H ARG A 25 -9.001 -6.521 4.616 1.00 0.51 H new ATOM 0 HA ARG A 25 -7.577 -7.863 2.404 1.00 0.49 H new ATOM 0 HB2 ARG A 25 -6.437 -8.819 4.144 1.00 0.56 H new ATOM 0 HB3 ARG A 25 -7.760 -8.628 5.278 1.00 0.56 H new ATOM 0 HG2 ARG A 25 -8.986 -10.478 4.121 1.00 1.21 H new ATOM 0 HG3 ARG A 25 -7.614 -10.692 3.051 1.00 1.21 H new ATOM 0 HD2 ARG A 25 -6.154 -11.200 4.968 1.00 1.29 H new ATOM 0 HD3 ARG A 25 -7.471 -10.895 6.083 1.00 1.29 H new ATOM 0 HE ARG A 25 -8.518 -12.862 4.466 1.00 1.90 H new ATOM 0 HH11 ARG A 25 -5.535 -12.509 6.333 1.00 2.40 H new ATOM 0 HH12 ARG A 25 -5.351 -14.248 6.585 1.00 2.40 H new ATOM 0 HH21 ARG A 25 -8.286 -15.088 4.827 1.00 3.31 H new ATOM 0 HH22 ARG A 25 -6.900 -15.699 5.737 1.00 3.31 H new ATOM 367 N ASP A 26 -9.632 -9.059 1.775 1.00 0.64 N ATOM 368 CA ASP A 26 -10.894 -9.550 1.247 1.00 0.81 C ATOM 369 C ASP A 26 -11.149 -10.963 1.698 1.00 0.82 C ATOM 370 O ASP A 26 -10.236 -11.632 2.188 1.00 0.76 O ATOM 371 CB ASP A 26 -10.948 -9.462 -0.282 1.00 0.94 C ATOM 372 CG ASP A 26 -11.029 -8.033 -0.781 1.00 1.37 C ATOM 373 OD1 ASP A 26 -12.074 -7.387 -0.587 1.00 1.94 O ATOM 374 OD2 ASP A 26 -10.027 -7.540 -1.345 1.00 1.65 O ATOM 0 H ASP A 26 -8.820 -9.273 1.196 1.00 0.64 H new ATOM 0 HA ASP A 26 -11.679 -8.907 1.643 1.00 0.81 H new ATOM 0 HB2 ASP A 26 -10.062 -9.940 -0.701 1.00 0.94 H new ATOM 0 HB3 ASP A 26 -11.812 -10.019 -0.644 1.00 0.94 H new ATOM 379 N PRO A 27 -12.386 -11.437 1.540 1.00 0.99 N ATOM 380 CA PRO A 27 -12.775 -12.790 1.895 1.00 1.11 C ATOM 381 C PRO A 27 -11.820 -13.857 1.351 1.00 1.08 C ATOM 382 O PRO A 27 -11.621 -14.899 1.972 1.00 1.23 O ATOM 383 CB PRO A 27 -14.163 -12.946 1.253 1.00 1.27 C ATOM 384 CG PRO A 27 -14.298 -11.781 0.350 1.00 1.30 C ATOM 385 CD PRO A 27 -13.539 -10.697 1.027 1.00 1.17 C ATOM 0 HA PRO A 27 -12.763 -12.932 2.976 1.00 1.11 H new ATOM 0 HB2 PRO A 27 -14.241 -13.884 0.703 1.00 1.27 H new ATOM 0 HB3 PRO A 27 -14.949 -12.954 2.008 1.00 1.27 H new ATOM 0 HG2 PRO A 27 -13.890 -11.995 -0.638 1.00 1.30 H new ATOM 0 HG3 PRO A 27 -15.343 -11.506 0.210 1.00 1.30 H new ATOM 0 HD2 PRO A 27 -13.247 -9.906 0.336 1.00 1.17 H new ATOM 0 HD3 PRO A 27 -14.115 -10.227 1.824 1.00 1.17 H new ATOM 393 N GLU A 28 -11.215 -13.586 0.193 1.00 1.03 N ATOM 394 CA GLU A 28 -10.363 -14.571 -0.457 1.00 1.17 C ATOM 395 C GLU A 28 -8.908 -14.444 -0.011 1.00 1.11 C ATOM 396 O GLU A 28 -7.986 -14.531 -0.822 1.00 1.20 O ATOM 397 CB GLU A 28 -10.469 -14.429 -1.970 1.00 1.33 C ATOM 398 CG GLU A 28 -11.865 -14.708 -2.476 1.00 1.49 C ATOM 399 CD GLU A 28 -12.257 -16.166 -2.368 1.00 2.05 C ATOM 400 OE1 GLU A 28 -11.921 -16.943 -3.283 1.00 2.22 O ATOM 401 OE2 GLU A 28 -12.916 -16.540 -1.378 1.00 2.81 O ATOM 0 H GLU A 28 -11.301 -12.701 -0.306 1.00 1.03 H new ATOM 0 HA GLU A 28 -10.709 -15.562 -0.161 1.00 1.17 H new ATOM 0 HB2 GLU A 28 -10.175 -13.420 -2.259 1.00 1.33 H new ATOM 0 HB3 GLU A 28 -9.768 -15.114 -2.447 1.00 1.33 H new ATOM 0 HG2 GLU A 28 -12.576 -14.104 -1.912 1.00 1.49 H new ATOM 0 HG3 GLU A 28 -11.936 -14.395 -3.518 1.00 1.49 H new ATOM 408 N GLY A 29 -8.724 -14.268 1.293 1.00 1.05 N ATOM 409 CA GLY A 29 -7.412 -14.355 1.924 1.00 1.11 C ATOM 410 C GLY A 29 -6.365 -13.358 1.436 1.00 0.98 C ATOM 411 O GLY A 29 -5.214 -13.421 1.871 1.00 1.12 O ATOM 0 H GLY A 29 -9.482 -14.061 1.943 1.00 1.05 H new ATOM 0 HA2 GLY A 29 -7.538 -14.221 2.998 1.00 1.11 H new ATOM 0 HA3 GLY A 29 -7.024 -15.362 1.772 1.00 1.11 H new ATOM 415 N LYS A 30 -6.734 -12.429 0.563 1.00 0.81 N ATOM 416 CA LYS A 30 -5.769 -11.442 0.087 1.00 0.80 C ATOM 417 C LYS A 30 -5.770 -10.210 0.977 1.00 0.59 C ATOM 418 O LYS A 30 -6.824 -9.675 1.306 1.00 0.51 O ATOM 419 CB LYS A 30 -6.053 -11.028 -1.360 1.00 0.98 C ATOM 420 CG LYS A 30 -5.294 -11.839 -2.398 1.00 1.63 C ATOM 421 CD LYS A 30 -5.811 -13.262 -2.503 1.00 2.29 C ATOM 422 CE LYS A 30 -4.951 -14.106 -3.432 1.00 3.20 C ATOM 423 NZ LYS A 30 -4.820 -13.509 -4.790 1.00 3.71 N ATOM 0 H LYS A 30 -7.673 -12.337 0.176 1.00 0.81 H new ATOM 0 HA LYS A 30 -4.786 -11.912 0.125 1.00 0.80 H new ATOM 0 HB2 LYS A 30 -7.122 -11.123 -1.551 1.00 0.98 H new ATOM 0 HB3 LYS A 30 -5.800 -9.975 -1.482 1.00 0.98 H new ATOM 0 HG2 LYS A 30 -5.377 -11.351 -3.369 1.00 1.63 H new ATOM 0 HG3 LYS A 30 -4.235 -11.857 -2.140 1.00 1.63 H new ATOM 0 HD2 LYS A 30 -5.830 -13.716 -1.512 1.00 2.29 H new ATOM 0 HD3 LYS A 30 -6.838 -13.250 -2.868 1.00 2.29 H new ATOM 0 HE2 LYS A 30 -3.960 -14.226 -2.995 1.00 3.20 H new ATOM 0 HE3 LYS A 30 -5.385 -15.102 -3.517 1.00 3.20 H new ATOM 0 HZ1 LYS A 30 -4.357 -14.190 -5.425 1.00 3.71 H new ATOM 0 HZ2 LYS A 30 -5.764 -13.277 -5.160 1.00 3.71 H new ATOM 0 HZ3 LYS A 30 -4.248 -12.643 -4.735 1.00 3.71 H new ATOM 437 N ILE A 31 -4.573 -9.751 1.318 1.00 0.64 N ATOM 438 CA ILE A 31 -4.375 -8.571 2.153 1.00 0.56 C ATOM 439 C ILE A 31 -3.629 -7.509 1.346 1.00 0.56 C ATOM 440 O ILE A 31 -2.704 -7.833 0.600 1.00 0.69 O ATOM 441 CB ILE A 31 -3.564 -8.897 3.430 1.00 0.69 C ATOM 442 CG1 ILE A 31 -3.296 -7.626 4.232 1.00 0.72 C ATOM 443 CG2 ILE A 31 -2.261 -9.562 3.085 1.00 0.85 C ATOM 444 CD1 ILE A 31 -4.534 -6.963 4.771 1.00 0.85 C ATOM 0 H ILE A 31 -3.702 -10.191 1.020 1.00 0.64 H new ATOM 0 HA ILE A 31 -5.356 -8.208 2.461 1.00 0.56 H new ATOM 0 HB ILE A 31 -4.156 -9.584 4.035 1.00 0.69 H new ATOM 0 HG12 ILE A 31 -2.636 -7.868 5.065 1.00 0.72 H new ATOM 0 HG13 ILE A 31 -2.764 -6.916 3.599 1.00 0.72 H new ATOM 0 HG21 ILE A 31 -1.710 -9.780 4.000 1.00 0.85 H new ATOM 0 HG22 ILE A 31 -2.457 -10.491 2.549 1.00 0.85 H new ATOM 0 HG23 ILE A 31 -1.669 -8.898 2.455 1.00 0.85 H new ATOM 0 HD11 ILE A 31 -4.255 -6.068 5.328 1.00 0.85 H new ATOM 0 HD12 ILE A 31 -5.188 -6.686 3.944 1.00 0.85 H new ATOM 0 HD13 ILE A 31 -5.058 -7.653 5.433 1.00 0.85 H new ATOM 456 N TYR A 32 -4.029 -6.256 1.468 1.00 0.47 N ATOM 457 CA TYR A 32 -3.425 -5.204 0.657 1.00 0.49 C ATOM 458 C TYR A 32 -3.358 -3.873 1.402 1.00 0.42 C ATOM 459 O TYR A 32 -3.829 -3.751 2.537 1.00 0.42 O ATOM 460 CB TYR A 32 -4.195 -5.038 -0.659 1.00 0.59 C ATOM 461 CG TYR A 32 -5.680 -4.815 -0.485 1.00 0.99 C ATOM 462 CD1 TYR A 32 -6.190 -3.534 -0.321 1.00 2.11 C ATOM 463 CD2 TYR A 32 -6.570 -5.882 -0.484 1.00 0.90 C ATOM 464 CE1 TYR A 32 -7.543 -3.324 -0.160 1.00 3.06 C ATOM 465 CE2 TYR A 32 -7.925 -5.679 -0.324 1.00 1.77 C ATOM 466 CZ TYR A 32 -8.409 -4.411 -0.166 1.00 2.85 C ATOM 467 OH TYR A 32 -9.757 -4.192 0.009 1.00 3.83 O ATOM 0 H TYR A 32 -4.757 -5.941 2.109 1.00 0.47 H new ATOM 0 HA TYR A 32 -2.401 -5.508 0.439 1.00 0.49 H new ATOM 0 HB2 TYR A 32 -3.775 -4.196 -1.209 1.00 0.59 H new ATOM 0 HB3 TYR A 32 -4.042 -5.927 -1.271 1.00 0.59 H new ATOM 0 HD1 TYR A 32 -5.517 -2.690 -0.320 1.00 2.11 H new ATOM 0 HD2 TYR A 32 -6.195 -6.887 -0.611 1.00 0.90 H new ATOM 0 HE1 TYR A 32 -7.927 -2.323 -0.030 1.00 3.06 H new ATOM 0 HE2 TYR A 32 -8.602 -6.521 -0.324 1.00 1.77 H new ATOM 0 HH TYR A 32 -10.234 -5.048 -0.020 1.00 3.83 H new ATOM 477 N TYR A 33 -2.791 -2.878 0.729 1.00 0.47 N ATOM 478 CA TYR A 33 -2.538 -1.571 1.308 1.00 0.46 C ATOM 479 C TYR A 33 -3.175 -0.484 0.451 1.00 0.41 C ATOM 480 O TYR A 33 -3.195 -0.594 -0.772 1.00 0.49 O ATOM 481 CB TYR A 33 -1.027 -1.333 1.355 1.00 0.63 C ATOM 482 CG TYR A 33 -0.258 -2.348 2.174 1.00 0.60 C ATOM 483 CD1 TYR A 33 0.067 -3.591 1.644 1.00 0.77 C ATOM 484 CD2 TYR A 33 0.141 -2.066 3.471 1.00 0.80 C ATOM 485 CE1 TYR A 33 0.762 -4.524 2.386 1.00 0.89 C ATOM 486 CE2 TYR A 33 0.840 -2.992 4.218 1.00 0.94 C ATOM 487 CZ TYR A 33 1.146 -4.221 3.670 1.00 0.90 C ATOM 488 OH TYR A 33 1.835 -5.154 4.411 1.00 1.13 O ATOM 0 H TYR A 33 -2.493 -2.960 -0.243 1.00 0.47 H new ATOM 0 HA TYR A 33 -2.964 -1.537 2.311 1.00 0.46 H new ATOM 0 HB2 TYR A 33 -0.639 -1.338 0.336 1.00 0.63 H new ATOM 0 HB3 TYR A 33 -0.841 -0.339 1.763 1.00 0.63 H new ATOM 0 HD1 TYR A 33 -0.230 -3.831 0.634 1.00 0.77 H new ATOM 0 HD2 TYR A 33 -0.099 -1.106 3.904 1.00 0.80 H new ATOM 0 HE1 TYR A 33 1.003 -5.487 1.960 1.00 0.89 H new ATOM 0 HE2 TYR A 33 1.146 -2.756 5.226 1.00 0.94 H new ATOM 0 HH TYR A 33 2.034 -4.786 5.297 1.00 1.13 H new ATOM 498 N TYR A 34 -3.690 0.562 1.083 1.00 0.37 N ATOM 499 CA TYR A 34 -4.207 1.707 0.343 1.00 0.38 C ATOM 500 C TYR A 34 -3.811 3.018 0.998 1.00 0.35 C ATOM 501 O TYR A 34 -3.984 3.213 2.201 1.00 0.43 O ATOM 502 CB TYR A 34 -5.724 1.621 0.132 1.00 0.56 C ATOM 503 CG TYR A 34 -6.539 1.260 1.350 1.00 0.73 C ATOM 504 CD1 TYR A 34 -6.786 -0.065 1.683 1.00 1.02 C ATOM 505 CD2 TYR A 34 -7.033 2.250 2.188 1.00 1.58 C ATOM 506 CE1 TYR A 34 -7.508 -0.392 2.812 1.00 1.67 C ATOM 507 CE2 TYR A 34 -7.760 1.932 3.313 1.00 2.24 C ATOM 508 CZ TYR A 34 -8.080 0.582 3.556 1.00 2.19 C ATOM 509 OH TYR A 34 -8.709 0.295 4.753 1.00 2.97 O ATOM 0 H TYR A 34 -3.761 0.642 2.097 1.00 0.37 H new ATOM 0 HA TYR A 34 -3.747 1.680 -0.645 1.00 0.38 H new ATOM 0 HB2 TYR A 34 -6.074 2.582 -0.244 1.00 0.56 H new ATOM 0 HB3 TYR A 34 -5.922 0.883 -0.646 1.00 0.56 H new ATOM 0 HD1 TYR A 34 -6.407 -0.852 1.048 1.00 1.02 H new ATOM 0 HD2 TYR A 34 -6.844 3.287 1.954 1.00 1.58 H new ATOM 0 HE1 TYR A 34 -7.617 -1.427 3.102 1.00 1.67 H new ATOM 0 HE2 TYR A 34 -8.079 2.704 3.997 1.00 2.24 H new ATOM 0 HH TYR A 34 -9.059 1.122 5.145 1.00 2.97 H new ATOM 519 N HIS A 35 -3.270 3.912 0.177 1.00 0.35 N ATOM 520 CA HIS A 35 -2.723 5.167 0.639 1.00 0.39 C ATOM 521 C HIS A 35 -3.783 6.242 0.557 1.00 0.39 C ATOM 522 O HIS A 35 -4.295 6.546 -0.516 1.00 0.45 O ATOM 523 CB HIS A 35 -1.506 5.551 -0.213 1.00 0.47 C ATOM 524 CG HIS A 35 -0.445 4.488 -0.292 1.00 1.20 C ATOM 525 ND1 HIS A 35 0.651 4.573 -1.125 1.00 2.03 N ATOM 526 CD2 HIS A 35 -0.332 3.297 0.343 1.00 1.94 C ATOM 527 CE1 HIS A 35 1.381 3.484 -0.998 1.00 2.59 C ATOM 528 NE2 HIS A 35 0.809 2.696 -0.115 1.00 2.50 N ATOM 0 H HIS A 35 -3.202 3.778 -0.832 1.00 0.35 H new ATOM 0 HA HIS A 35 -2.403 5.064 1.676 1.00 0.39 H new ATOM 0 HB2 HIS A 35 -1.844 5.786 -1.222 1.00 0.47 H new ATOM 0 HB3 HIS A 35 -1.064 6.460 0.195 1.00 0.47 H new ATOM 0 HD1 HIS A 35 0.863 5.357 -1.743 1.00 2.03 H new ATOM 0 HD2 HIS A 35 -1.016 2.896 1.076 1.00 1.94 H new ATOM 0 HE1 HIS A 35 2.297 3.274 -1.531 1.00 2.59 H new ATOM 0 HE2 HIS A 35 1.159 1.785 0.181 1.00 2.50 H new ATOM 537 N VAL A 36 -4.094 6.806 1.697 1.00 0.40 N ATOM 538 CA VAL A 36 -5.195 7.730 1.837 1.00 0.47 C ATOM 539 C VAL A 36 -4.928 9.106 1.216 1.00 0.54 C ATOM 540 O VAL A 36 -5.836 9.704 0.645 1.00 0.62 O ATOM 541 CB VAL A 36 -5.521 7.864 3.327 1.00 0.53 C ATOM 542 CG1 VAL A 36 -6.222 6.610 3.815 1.00 0.59 C ATOM 543 CG2 VAL A 36 -4.240 8.079 4.114 1.00 0.54 C ATOM 0 H VAL A 36 -3.585 6.636 2.564 1.00 0.40 H new ATOM 0 HA VAL A 36 -6.043 7.325 1.285 1.00 0.47 H new ATOM 0 HB VAL A 36 -6.180 8.720 3.475 1.00 0.53 H new ATOM 0 HG11 VAL A 36 -6.452 6.711 4.876 1.00 0.59 H new ATOM 0 HG12 VAL A 36 -7.147 6.469 3.255 1.00 0.59 H new ATOM 0 HG13 VAL A 36 -5.572 5.748 3.665 1.00 0.59 H new ATOM 0 HG21 VAL A 36 -4.476 8.174 5.174 1.00 0.54 H new ATOM 0 HG22 VAL A 36 -3.574 7.229 3.965 1.00 0.54 H new ATOM 0 HG23 VAL A 36 -3.749 8.989 3.769 1.00 0.54 H new ATOM 553 N ILE A 37 -3.698 9.612 1.315 1.00 0.57 N ATOM 554 CA ILE A 37 -3.365 10.897 0.703 1.00 0.67 C ATOM 555 C ILE A 37 -3.366 10.801 -0.818 1.00 0.61 C ATOM 556 O ILE A 37 -4.098 11.506 -1.512 1.00 0.68 O ATOM 557 CB ILE A 37 -1.974 11.417 1.149 1.00 0.80 C ATOM 558 CG1 ILE A 37 -2.045 11.997 2.543 1.00 0.96 C ATOM 559 CG2 ILE A 37 -1.432 12.471 0.189 1.00 0.87 C ATOM 560 CD1 ILE A 37 -2.024 10.969 3.632 1.00 0.94 C ATOM 0 H ILE A 37 -2.927 9.159 1.806 1.00 0.57 H new ATOM 0 HA ILE A 37 -4.133 11.594 1.038 1.00 0.67 H new ATOM 0 HB ILE A 37 -1.295 10.564 1.143 1.00 0.80 H new ATOM 0 HG12 ILE A 37 -1.207 12.679 2.685 1.00 0.96 H new ATOM 0 HG13 ILE A 37 -2.956 12.589 2.633 1.00 0.96 H new ATOM 0 HG21 ILE A 37 -0.456 12.811 0.535 1.00 0.87 H new ATOM 0 HG22 ILE A 37 -1.334 12.040 -0.807 1.00 0.87 H new ATOM 0 HG23 ILE A 37 -2.119 13.317 0.152 1.00 0.87 H new ATOM 0 HD11 ILE A 37 -2.078 11.465 4.601 1.00 0.94 H new ATOM 0 HD12 ILE A 37 -2.878 10.301 3.518 1.00 0.94 H new ATOM 0 HD13 ILE A 37 -1.101 10.392 3.570 1.00 0.94 H new ATOM 572 N THR A 38 -2.539 9.901 -1.307 1.00 0.54 N ATOM 573 CA THR A 38 -2.235 9.807 -2.722 1.00 0.53 C ATOM 574 C THR A 38 -3.206 8.927 -3.511 1.00 0.47 C ATOM 575 O THR A 38 -3.247 8.996 -4.742 1.00 0.51 O ATOM 576 CB THR A 38 -0.807 9.288 -2.904 1.00 0.56 C ATOM 577 OG1 THR A 38 -0.596 8.136 -2.072 1.00 0.53 O ATOM 578 CG2 THR A 38 0.190 10.367 -2.529 1.00 0.68 C ATOM 0 H THR A 38 -2.056 9.210 -0.733 1.00 0.54 H new ATOM 0 HA THR A 38 -2.340 10.814 -3.126 1.00 0.53 H new ATOM 0 HB THR A 38 -0.665 9.013 -3.949 1.00 0.56 H new ATOM 0 HG1 THR A 38 0.360 7.923 -2.045 1.00 0.53 H new ATOM 0 HG21 THR A 38 1.203 9.988 -2.662 1.00 0.68 H new ATOM 0 HG22 THR A 38 0.041 11.238 -3.168 1.00 0.68 H new ATOM 0 HG23 THR A 38 0.043 10.652 -1.487 1.00 0.68 H new ATOM 586 N ARG A 39 -3.965 8.092 -2.798 1.00 0.42 N ATOM 587 CA ARG A 39 -4.857 7.118 -3.414 1.00 0.41 C ATOM 588 C ARG A 39 -4.053 6.075 -4.190 1.00 0.35 C ATOM 589 O ARG A 39 -4.312 5.800 -5.358 1.00 0.40 O ATOM 590 CB ARG A 39 -5.887 7.797 -4.306 1.00 0.53 C ATOM 591 CG ARG A 39 -7.091 6.935 -4.590 1.00 0.83 C ATOM 592 CD ARG A 39 -7.874 6.735 -3.322 1.00 1.37 C ATOM 593 NE ARG A 39 -8.792 5.593 -3.419 1.00 2.08 N ATOM 594 CZ ARG A 39 -10.103 5.714 -3.634 1.00 2.85 C ATOM 595 NH1 ARG A 39 -10.662 6.917 -3.667 1.00 3.22 N ATOM 596 NH2 ARG A 39 -10.860 4.628 -3.781 1.00 3.62 N ATOM 0 H ARG A 39 -3.976 8.075 -1.778 1.00 0.42 H new ATOM 0 HA ARG A 39 -5.403 6.607 -2.621 1.00 0.41 H new ATOM 0 HB2 ARG A 39 -6.215 8.722 -3.832 1.00 0.53 H new ATOM 0 HB3 ARG A 39 -5.415 8.072 -5.249 1.00 0.53 H new ATOM 0 HG2 ARG A 39 -7.718 7.406 -5.347 1.00 0.83 H new ATOM 0 HG3 ARG A 39 -6.776 5.972 -4.991 1.00 0.83 H new ATOM 0 HD2 ARG A 39 -7.186 6.578 -2.491 1.00 1.37 H new ATOM 0 HD3 ARG A 39 -8.441 7.639 -3.099 1.00 1.37 H new ATOM 0 HE ARG A 39 -8.406 4.655 -3.316 1.00 2.08 H new ATOM 0 HH11 ARG A 39 -10.089 7.749 -3.528 1.00 3.22 H new ATOM 0 HH12 ARG A 39 -11.664 7.009 -3.831 1.00 3.22 H new ATOM 0 HH21 ARG A 39 -10.438 3.701 -3.729 1.00 3.62 H new ATOM 0 HH22 ARG A 39 -11.862 4.723 -3.945 1.00 3.62 H new ATOM 610 N GLN A 40 -3.075 5.485 -3.515 1.00 0.30 N ATOM 611 CA GLN A 40 -2.244 4.455 -4.100 1.00 0.31 C ATOM 612 C GLN A 40 -2.467 3.157 -3.348 1.00 0.29 C ATOM 613 O GLN A 40 -3.106 3.152 -2.302 1.00 0.29 O ATOM 614 CB GLN A 40 -0.788 4.855 -3.987 1.00 0.37 C ATOM 615 CG GLN A 40 -0.471 6.197 -4.588 1.00 0.43 C ATOM 616 CD GLN A 40 0.939 6.634 -4.308 1.00 0.54 C ATOM 617 OE1 GLN A 40 1.504 6.314 -3.259 1.00 0.73 O ATOM 618 NE2 GLN A 40 1.507 7.373 -5.240 1.00 0.71 N ATOM 0 H GLN A 40 -2.840 5.710 -2.548 1.00 0.30 H new ATOM 0 HA GLN A 40 -2.503 4.325 -5.151 1.00 0.31 H new ATOM 0 HB2 GLN A 40 -0.506 4.865 -2.934 1.00 0.37 H new ATOM 0 HB3 GLN A 40 -0.175 4.097 -4.474 1.00 0.37 H new ATOM 0 HG2 GLN A 40 -0.628 6.155 -5.666 1.00 0.43 H new ATOM 0 HG3 GLN A 40 -1.164 6.941 -4.194 1.00 0.43 H new ATOM 0 HE21 GLN A 40 0.992 7.608 -6.089 1.00 0.71 H new ATOM 0 HE22 GLN A 40 2.461 7.710 -5.112 1.00 0.71 H new ATOM 627 N THR A 41 -1.945 2.065 -3.857 1.00 0.34 N ATOM 628 CA THR A 41 -2.152 0.780 -3.224 1.00 0.35 C ATOM 629 C THR A 41 -0.940 -0.130 -3.406 1.00 0.48 C ATOM 630 O THR A 41 -0.212 -0.008 -4.393 1.00 0.62 O ATOM 631 CB THR A 41 -3.437 0.099 -3.747 1.00 0.39 C ATOM 632 OG1 THR A 41 -3.389 -1.317 -3.548 1.00 0.48 O ATOM 633 CG2 THR A 41 -3.661 0.429 -5.203 1.00 0.45 C ATOM 0 H THR A 41 -1.376 2.039 -4.703 1.00 0.34 H new ATOM 0 HA THR A 41 -2.278 0.958 -2.156 1.00 0.35 H new ATOM 0 HB THR A 41 -4.279 0.487 -3.175 1.00 0.39 H new ATOM 0 HG1 THR A 41 -3.326 -1.511 -2.589 1.00 0.48 H new ATOM 0 HG21 THR A 41 -4.571 -0.060 -5.551 1.00 0.45 H new ATOM 0 HG22 THR A 41 -3.762 1.508 -5.320 1.00 0.45 H new ATOM 0 HG23 THR A 41 -2.813 0.078 -5.790 1.00 0.45 H new ATOM 641 N GLN A 42 -0.706 -1.010 -2.433 1.00 0.51 N ATOM 642 CA GLN A 42 0.356 -2.002 -2.541 1.00 0.65 C ATOM 643 C GLN A 42 -0.234 -3.387 -2.327 1.00 0.67 C ATOM 644 O GLN A 42 -0.910 -3.633 -1.328 1.00 0.74 O ATOM 645 CB GLN A 42 1.431 -1.759 -1.477 1.00 0.90 C ATOM 646 CG GLN A 42 2.128 -0.424 -1.577 1.00 1.09 C ATOM 647 CD GLN A 42 2.831 -0.046 -0.286 1.00 1.70 C ATOM 648 OE1 GLN A 42 2.242 0.601 0.575 1.00 2.55 O ATOM 649 NE2 GLN A 42 4.081 -0.449 -0.140 1.00 2.06 N ATOM 0 H GLN A 42 -1.238 -1.054 -1.564 1.00 0.51 H new ATOM 0 HA GLN A 42 0.807 -1.924 -3.530 1.00 0.65 H new ATOM 0 HB2 GLN A 42 0.972 -1.841 -0.492 1.00 0.90 H new ATOM 0 HB3 GLN A 42 2.178 -2.550 -1.548 1.00 0.90 H new ATOM 0 HG2 GLN A 42 2.855 -0.455 -2.389 1.00 1.09 H new ATOM 0 HG3 GLN A 42 1.400 0.346 -1.831 1.00 1.09 H new ATOM 0 HE21 GLN A 42 4.534 -0.985 -0.880 1.00 2.06 H new ATOM 0 HE22 GLN A 42 4.593 -0.224 0.713 1.00 2.06 H new ATOM 658 N TRP A 43 -0.005 -4.275 -3.281 1.00 0.77 N ATOM 659 CA TRP A 43 -0.472 -5.646 -3.165 1.00 0.94 C ATOM 660 C TRP A 43 0.632 -6.545 -2.621 1.00 1.09 C ATOM 661 O TRP A 43 0.396 -7.416 -1.780 1.00 1.28 O ATOM 662 CB TRP A 43 -0.941 -6.156 -4.530 1.00 1.10 C ATOM 663 CG TRP A 43 -1.838 -7.351 -4.445 1.00 1.93 C ATOM 664 CD1 TRP A 43 -1.464 -8.649 -4.266 1.00 2.71 C ATOM 665 CD2 TRP A 43 -3.265 -7.354 -4.545 1.00 2.83 C ATOM 666 NE1 TRP A 43 -2.571 -9.459 -4.241 1.00 3.66 N ATOM 667 CE2 TRP A 43 -3.689 -8.689 -4.415 1.00 3.72 C ATOM 668 CE3 TRP A 43 -4.225 -6.356 -4.732 1.00 3.43 C ATOM 669 CZ2 TRP A 43 -5.032 -9.049 -4.461 1.00 4.80 C ATOM 670 CZ3 TRP A 43 -5.558 -6.717 -4.781 1.00 4.59 C ATOM 671 CH2 TRP A 43 -5.950 -8.055 -4.649 1.00 5.14 C ATOM 0 H TRP A 43 0.501 -4.071 -4.143 1.00 0.77 H new ATOM 0 HA TRP A 43 -1.310 -5.669 -2.468 1.00 0.94 H new ATOM 0 HB2 TRP A 43 -1.466 -5.354 -5.048 1.00 1.10 H new ATOM 0 HB3 TRP A 43 -0.069 -6.408 -5.134 1.00 1.10 H new ATOM 0 HD1 TRP A 43 -0.445 -8.990 -4.159 1.00 2.71 H new ATOM 0 HE1 TRP A 43 -2.562 -10.471 -4.113 1.00 3.66 H new ATOM 0 HE3 TRP A 43 -3.931 -5.322 -4.836 1.00 3.43 H new ATOM 0 HZ2 TRP A 43 -5.338 -10.079 -4.352 1.00 4.80 H new ATOM 0 HZ3 TRP A 43 -6.310 -5.955 -4.923 1.00 4.59 H new ATOM 0 HH2 TRP A 43 -6.999 -8.306 -4.697 1.00 5.14 H new