USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=11 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 38 THR OG1 : rot 156:sc= 0.198 USER MOD Set 1.2: A 40 GLN : amide:sc= -2.92! C(o=-2.7!,f=-4.4!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -2.67! C(o=-2.7!,f=-5.4!) USER MOD Single : A 22 LYS NZ :NH3+ -170:sc=-0.000382 (180deg=-0.0823) USER MOD Single : A 23 THR OG1 : rot 40:sc= 0.00436 USER MOD Single : A 30 LYS NZ :NH3+ 176:sc= 1.17 (180deg=1.06) USER MOD Single : A 32 TYR OH : rot 168:sc= -0.0488 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= -0.0454 USER MOD Single : A 35 HIS : no HE2:sc= -0.858 K(o=-0.86,f=-3.4!) USER MOD Single : A 41 THR OG1 : rot 58:sc= 0.223 USER MOD Single : A 42 GLN : amide:sc=-0.00704 K(o=-0.007,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 33 N LEU A 4 -10.959 5.427 4.131 1.00 0.96 N ATOM 34 CA LEU A 4 -11.128 5.569 2.692 1.00 0.86 C ATOM 35 C LEU A 4 -11.151 4.214 1.993 1.00 0.82 C ATOM 36 O LEU A 4 -10.389 3.309 2.334 1.00 0.85 O ATOM 37 CB LEU A 4 -10.014 6.446 2.118 1.00 0.92 C ATOM 38 CG LEU A 4 -10.032 7.898 2.599 1.00 1.26 C ATOM 39 CD1 LEU A 4 -8.851 8.665 2.033 1.00 1.58 C ATOM 40 CD2 LEU A 4 -11.341 8.575 2.210 1.00 1.70 C ATOM 0 HA LEU A 4 -12.090 6.048 2.512 1.00 0.86 H new ATOM 0 HB2 LEU A 4 -9.052 6.004 2.377 1.00 0.92 H new ATOM 0 HB3 LEU A 4 -10.087 6.437 1.030 1.00 0.92 H new ATOM 0 HG LEU A 4 -9.953 7.898 3.686 1.00 1.26 H new ATOM 0 HD11 LEU A 4 -8.883 9.695 2.387 1.00 1.58 H new ATOM 0 HD12 LEU A 4 -7.923 8.197 2.360 1.00 1.58 H new ATOM 0 HD13 LEU A 4 -8.898 8.654 0.944 1.00 1.58 H new ATOM 0 HD21 LEU A 4 -11.335 9.607 2.561 1.00 1.70 H new ATOM 0 HD22 LEU A 4 -11.450 8.561 1.126 1.00 1.70 H new ATOM 0 HD23 LEU A 4 -12.176 8.042 2.665 1.00 1.70 H new ATOM 52 N PRO A 5 -12.064 4.075 1.014 1.00 0.84 N ATOM 53 CA PRO A 5 -12.264 2.832 0.252 1.00 0.88 C ATOM 54 C PRO A 5 -11.048 2.470 -0.598 1.00 0.82 C ATOM 55 O PRO A 5 -10.254 3.341 -0.964 1.00 0.76 O ATOM 56 CB PRO A 5 -13.462 3.155 -0.648 1.00 0.96 C ATOM 57 CG PRO A 5 -13.470 4.637 -0.759 1.00 1.16 C ATOM 58 CD PRO A 5 -12.982 5.139 0.564 1.00 0.91 C ATOM 0 HA PRO A 5 -12.422 1.975 0.907 1.00 0.88 H new ATOM 0 HB2 PRO A 5 -13.358 2.686 -1.627 1.00 0.96 H new ATOM 0 HB3 PRO A 5 -14.392 2.786 -0.215 1.00 0.96 H new ATOM 0 HG2 PRO A 5 -12.823 4.973 -1.569 1.00 1.16 H new ATOM 0 HG3 PRO A 5 -14.471 5.009 -0.975 1.00 1.16 H new ATOM 0 HD2 PRO A 5 -12.471 6.097 0.467 1.00 0.91 H new ATOM 0 HD3 PRO A 5 -13.803 5.286 1.266 1.00 0.91 H new ATOM 66 N PRO A 6 -10.892 1.177 -0.933 1.00 0.86 N ATOM 67 CA PRO A 6 -9.716 0.691 -1.658 1.00 0.80 C ATOM 68 C PRO A 6 -9.597 1.267 -3.069 1.00 0.73 C ATOM 69 O PRO A 6 -10.585 1.413 -3.794 1.00 0.80 O ATOM 70 CB PRO A 6 -9.937 -0.825 -1.729 1.00 0.91 C ATOM 71 CG PRO A 6 -11.401 -1.013 -1.539 1.00 1.16 C ATOM 72 CD PRO A 6 -11.841 0.092 -0.626 1.00 0.99 C ATOM 0 HA PRO A 6 -8.795 0.987 -1.156 1.00 0.80 H new ATOM 0 HB2 PRO A 6 -9.609 -1.227 -2.688 1.00 0.91 H new ATOM 0 HB3 PRO A 6 -9.369 -1.343 -0.956 1.00 0.91 H new ATOM 0 HG2 PRO A 6 -11.928 -0.966 -2.492 1.00 1.16 H new ATOM 0 HG3 PRO A 6 -11.616 -1.989 -1.104 1.00 1.16 H new ATOM 0 HD2 PRO A 6 -12.871 0.390 -0.821 1.00 0.99 H new ATOM 0 HD3 PRO A 6 -11.788 -0.205 0.421 1.00 0.99 H new ATOM 80 N PRO A 7 -8.360 1.581 -3.463 1.00 0.63 N ATOM 81 CA PRO A 7 -8.013 2.112 -4.777 1.00 0.58 C ATOM 82 C PRO A 7 -7.774 1.016 -5.808 1.00 0.60 C ATOM 83 O PRO A 7 -7.523 -0.140 -5.460 1.00 0.64 O ATOM 84 CB PRO A 7 -6.699 2.870 -4.522 1.00 0.51 C ATOM 85 CG PRO A 7 -6.356 2.647 -3.082 1.00 0.54 C ATOM 86 CD PRO A 7 -7.166 1.467 -2.634 1.00 0.60 C ATOM 0 HA PRO A 7 -8.817 2.726 -5.182 1.00 0.58 H new ATOM 0 HB2 PRO A 7 -5.905 2.501 -5.172 1.00 0.51 H new ATOM 0 HB3 PRO A 7 -6.816 3.933 -4.733 1.00 0.51 H new ATOM 0 HG2 PRO A 7 -5.290 2.455 -2.962 1.00 0.54 H new ATOM 0 HG3 PRO A 7 -6.591 3.529 -2.485 1.00 0.54 H new ATOM 0 HD2 PRO A 7 -6.642 0.526 -2.802 1.00 0.60 H new ATOM 0 HD3 PRO A 7 -7.402 1.515 -1.571 1.00 0.60 H new ATOM 94 N SER A 8 -7.873 1.379 -7.076 1.00 0.63 N ATOM 95 CA SER A 8 -7.395 0.526 -8.141 1.00 0.67 C ATOM 96 C SER A 8 -5.915 0.846 -8.343 1.00 0.57 C ATOM 97 O SER A 8 -5.513 2.008 -8.213 1.00 0.50 O ATOM 98 CB SER A 8 -8.195 0.803 -9.410 1.00 0.80 C ATOM 99 OG SER A 8 -9.594 0.724 -9.161 1.00 1.57 O ATOM 0 H SER A 8 -8.281 2.260 -7.389 1.00 0.63 H new ATOM 0 HA SER A 8 -7.517 -0.529 -7.896 1.00 0.67 H new ATOM 0 HB2 SER A 8 -7.946 1.793 -9.792 1.00 0.80 H new ATOM 0 HB3 SER A 8 -7.919 0.085 -10.182 1.00 0.80 H new ATOM 0 HG SER A 8 -10.085 0.907 -9.989 1.00 1.57 H new ATOM 105 N PRO A 9 -5.070 -0.159 -8.634 1.00 0.62 N ATOM 106 CA PRO A 9 -3.627 0.015 -8.488 1.00 0.57 C ATOM 107 C PRO A 9 -2.974 0.833 -9.597 1.00 0.49 C ATOM 108 O PRO A 9 -3.249 0.656 -10.783 1.00 0.61 O ATOM 109 CB PRO A 9 -3.108 -1.425 -8.522 1.00 0.79 C ATOM 110 CG PRO A 9 -4.106 -2.172 -9.343 1.00 0.96 C ATOM 111 CD PRO A 9 -5.438 -1.508 -9.103 1.00 0.81 C ATOM 0 HA PRO A 9 -3.392 0.573 -7.582 1.00 0.57 H new ATOM 0 HB2 PRO A 9 -2.114 -1.476 -8.965 1.00 0.79 H new ATOM 0 HB3 PRO A 9 -3.031 -1.841 -7.518 1.00 0.79 H new ATOM 0 HG2 PRO A 9 -3.841 -2.140 -10.400 1.00 0.96 H new ATOM 0 HG3 PRO A 9 -4.138 -3.222 -9.054 1.00 0.96 H new ATOM 0 HD2 PRO A 9 -6.036 -1.467 -10.013 1.00 0.81 H new ATOM 0 HD3 PRO A 9 -6.026 -2.045 -8.359 1.00 0.81 H new ATOM 119 N PRO A 10 -2.103 1.762 -9.185 1.00 0.44 N ATOM 120 CA PRO A 10 -1.153 2.450 -10.039 1.00 0.52 C ATOM 121 C PRO A 10 0.197 1.737 -10.074 1.00 0.51 C ATOM 122 O PRO A 10 0.554 1.003 -9.148 1.00 0.50 O ATOM 123 CB PRO A 10 -1.011 3.827 -9.370 1.00 0.67 C ATOM 124 CG PRO A 10 -1.695 3.719 -8.037 1.00 0.72 C ATOM 125 CD PRO A 10 -2.003 2.266 -7.820 1.00 0.56 C ATOM 0 HA PRO A 10 -1.486 2.497 -11.076 1.00 0.52 H new ATOM 0 HB2 PRO A 10 0.039 4.094 -9.248 1.00 0.67 H new ATOM 0 HB3 PRO A 10 -1.469 4.605 -9.980 1.00 0.67 H new ATOM 0 HG2 PRO A 10 -1.054 4.100 -7.242 1.00 0.72 H new ATOM 0 HG3 PRO A 10 -2.609 4.313 -8.023 1.00 0.72 H new ATOM 0 HD2 PRO A 10 -1.216 1.763 -7.258 1.00 0.56 H new ATOM 0 HD3 PRO A 10 -2.931 2.125 -7.266 1.00 0.56 H new ATOM 133 N ALA A 11 0.948 1.965 -11.137 1.00 0.69 N ATOM 134 CA ALA A 11 2.348 1.577 -11.179 1.00 0.81 C ATOM 135 C ALA A 11 3.151 2.568 -10.341 1.00 0.71 C ATOM 136 O ALA A 11 4.176 2.238 -9.746 1.00 0.74 O ATOM 137 CB ALA A 11 2.852 1.546 -12.613 1.00 1.07 C ATOM 0 H ALA A 11 0.611 2.419 -11.986 1.00 0.69 H new ATOM 0 HA ALA A 11 2.466 0.574 -10.770 1.00 0.81 H new ATOM 0 HB1 ALA A 11 3.902 1.253 -12.623 1.00 1.07 H new ATOM 0 HB2 ALA A 11 2.269 0.827 -13.188 1.00 1.07 H new ATOM 0 HB3 ALA A 11 2.747 2.536 -13.057 1.00 1.07 H new ATOM 143 N ALA A 12 2.644 3.797 -10.323 1.00 0.69 N ATOM 144 CA ALA A 12 3.230 4.914 -9.586 1.00 0.69 C ATOM 145 C ALA A 12 3.224 4.703 -8.071 1.00 0.49 C ATOM 146 O ALA A 12 3.955 5.370 -7.355 1.00 0.53 O ATOM 147 CB ALA A 12 2.509 6.206 -9.939 1.00 0.87 C ATOM 0 H ALA A 12 1.796 4.050 -10.831 1.00 0.69 H new ATOM 0 HA ALA A 12 4.275 4.977 -9.888 1.00 0.69 H new ATOM 0 HB1 ALA A 12 2.953 7.033 -9.385 1.00 0.87 H new ATOM 0 HB2 ALA A 12 2.602 6.394 -11.009 1.00 0.87 H new ATOM 0 HB3 ALA A 12 1.455 6.118 -9.677 1.00 0.87 H new ATOM 153 N ALA A 13 2.423 3.755 -7.605 1.00 0.39 N ATOM 154 CA ALA A 13 2.037 3.642 -6.188 1.00 0.49 C ATOM 155 C ALA A 13 3.221 3.613 -5.215 1.00 0.62 C ATOM 156 O ALA A 13 3.086 4.027 -4.064 1.00 0.82 O ATOM 157 CB ALA A 13 1.187 2.400 -5.991 1.00 0.58 C ATOM 0 H ALA A 13 2.014 3.032 -8.197 1.00 0.39 H new ATOM 0 HA ALA A 13 1.473 4.545 -5.954 1.00 0.49 H new ATOM 0 HB1 ALA A 13 0.902 2.317 -4.942 1.00 0.58 H new ATOM 0 HB2 ALA A 13 0.290 2.471 -6.606 1.00 0.58 H new ATOM 0 HB3 ALA A 13 1.758 1.518 -6.283 1.00 0.58 H new ATOM 163 N THR A 14 4.357 3.106 -5.653 1.00 0.64 N ATOM 164 CA THR A 14 5.518 2.978 -4.781 1.00 0.88 C ATOM 165 C THR A 14 6.207 4.333 -4.523 1.00 0.81 C ATOM 166 O THR A 14 6.855 4.504 -3.489 1.00 1.02 O ATOM 167 CB THR A 14 6.538 1.971 -5.358 1.00 1.09 C ATOM 168 OG1 THR A 14 7.629 1.779 -4.447 1.00 1.44 O ATOM 169 CG2 THR A 14 7.069 2.445 -6.704 1.00 1.05 C ATOM 0 H THR A 14 4.505 2.775 -6.606 1.00 0.64 H new ATOM 0 HA THR A 14 5.149 2.604 -3.826 1.00 0.88 H new ATOM 0 HB THR A 14 6.023 1.021 -5.501 1.00 1.09 H new ATOM 0 HG1 THR A 14 8.264 1.137 -4.828 1.00 1.44 H new ATOM 0 HG21 THR A 14 7.785 1.719 -7.089 1.00 1.05 H new ATOM 0 HG22 THR A 14 6.242 2.546 -7.406 1.00 1.05 H new ATOM 0 HG23 THR A 14 7.561 3.410 -6.582 1.00 1.05 H new ATOM 177 N ILE A 15 6.057 5.275 -5.469 1.00 0.60 N ATOM 178 CA ILE A 15 6.778 6.554 -5.468 1.00 0.63 C ATOM 179 C ILE A 15 6.932 7.188 -4.066 1.00 0.74 C ATOM 180 O ILE A 15 8.036 7.222 -3.519 1.00 1.22 O ATOM 181 CB ILE A 15 6.112 7.557 -6.457 1.00 0.61 C ATOM 182 CG1 ILE A 15 6.944 8.826 -6.565 1.00 0.71 C ATOM 183 CG2 ILE A 15 4.671 7.894 -6.077 1.00 0.65 C ATOM 184 CD1 ILE A 15 8.293 8.584 -7.181 1.00 0.79 C ATOM 0 H ILE A 15 5.425 5.167 -6.262 1.00 0.60 H new ATOM 0 HA ILE A 15 7.790 6.328 -5.803 1.00 0.63 H new ATOM 0 HB ILE A 15 6.075 7.065 -7.429 1.00 0.61 H new ATOM 0 HG12 ILE A 15 6.403 9.561 -7.162 1.00 0.71 H new ATOM 0 HG13 ILE A 15 7.074 9.256 -5.572 1.00 0.71 H new ATOM 0 HG21 ILE A 15 4.259 8.596 -6.801 1.00 0.65 H new ATOM 0 HG22 ILE A 15 4.073 6.983 -6.074 1.00 0.65 H new ATOM 0 HG23 ILE A 15 4.652 8.344 -5.084 1.00 0.65 H new ATOM 0 HD11 ILE A 15 8.843 9.524 -7.233 1.00 0.79 H new ATOM 0 HD12 ILE A 15 8.849 7.871 -6.571 1.00 0.79 H new ATOM 0 HD13 ILE A 15 8.167 8.181 -8.186 1.00 0.79 H new ATOM 196 N VAL A 16 5.847 7.697 -3.499 1.00 0.91 N ATOM 197 CA VAL A 16 5.880 8.309 -2.181 1.00 1.01 C ATOM 198 C VAL A 16 4.827 7.679 -1.292 1.00 0.88 C ATOM 199 O VAL A 16 3.693 7.449 -1.718 1.00 0.96 O ATOM 200 CB VAL A 16 5.636 9.827 -2.249 1.00 1.34 C ATOM 201 CG1 VAL A 16 6.005 10.474 -0.929 1.00 1.47 C ATOM 202 CG2 VAL A 16 6.421 10.449 -3.388 1.00 1.56 C ATOM 0 H VAL A 16 4.926 7.697 -3.937 1.00 0.91 H new ATOM 0 HA VAL A 16 6.874 8.139 -1.768 1.00 1.01 H new ATOM 0 HB VAL A 16 4.576 9.999 -2.438 1.00 1.34 H new ATOM 0 HG11 VAL A 16 5.828 11.548 -0.988 1.00 1.47 H new ATOM 0 HG12 VAL A 16 5.394 10.049 -0.132 1.00 1.47 H new ATOM 0 HG13 VAL A 16 7.058 10.291 -0.716 1.00 1.47 H new ATOM 0 HG21 VAL A 16 6.233 11.522 -3.416 1.00 1.56 H new ATOM 0 HG22 VAL A 16 7.486 10.271 -3.236 1.00 1.56 H new ATOM 0 HG23 VAL A 16 6.110 10.001 -4.332 1.00 1.56 H new ATOM 212 N LEU A 17 5.199 7.402 -0.057 1.00 0.81 N ATOM 213 CA LEU A 17 4.312 6.717 0.849 1.00 0.72 C ATOM 214 C LEU A 17 4.116 7.525 2.126 1.00 0.69 C ATOM 215 O LEU A 17 5.080 7.965 2.753 1.00 0.77 O ATOM 216 CB LEU A 17 4.900 5.332 1.136 1.00 0.81 C ATOM 217 CG LEU A 17 3.966 4.315 1.781 1.00 1.50 C ATOM 218 CD1 LEU A 17 4.444 2.914 1.463 1.00 1.79 C ATOM 219 CD2 LEU A 17 3.945 4.529 3.272 1.00 2.36 C ATOM 0 H LEU A 17 6.109 7.642 0.337 1.00 0.81 H new ATOM 0 HA LEU A 17 3.326 6.602 0.400 1.00 0.72 H new ATOM 0 HB2 LEU A 17 5.262 4.914 0.197 1.00 0.81 H new ATOM 0 HB3 LEU A 17 5.767 5.458 1.784 1.00 0.81 H new ATOM 0 HG LEU A 17 2.957 4.443 1.388 1.00 1.50 H new ATOM 0 HD11 LEU A 17 3.775 2.188 1.925 1.00 1.79 H new ATOM 0 HD12 LEU A 17 4.449 2.768 0.383 1.00 1.79 H new ATOM 0 HD13 LEU A 17 5.453 2.777 1.852 1.00 1.79 H new ATOM 0 HD21 LEU A 17 3.277 3.802 3.735 1.00 2.36 H new ATOM 0 HD22 LEU A 17 4.951 4.403 3.672 1.00 2.36 H new ATOM 0 HD23 LEU A 17 3.591 5.537 3.490 1.00 2.36 H new ATOM 231 N PRO A 18 2.851 7.749 2.502 1.00 0.71 N ATOM 232 CA PRO A 18 2.487 8.404 3.743 1.00 0.72 C ATOM 233 C PRO A 18 2.092 7.408 4.835 1.00 0.58 C ATOM 234 O PRO A 18 1.422 6.409 4.568 1.00 0.60 O ATOM 235 CB PRO A 18 1.281 9.236 3.310 1.00 0.92 C ATOM 236 CG PRO A 18 0.660 8.484 2.163 1.00 1.14 C ATOM 237 CD PRO A 18 1.656 7.438 1.713 1.00 0.91 C ATOM 0 HA PRO A 18 3.305 8.977 4.180 1.00 0.72 H new ATOM 0 HB2 PRO A 18 0.573 9.355 4.130 1.00 0.92 H new ATOM 0 HB3 PRO A 18 1.585 10.237 3.004 1.00 0.92 H new ATOM 0 HG2 PRO A 18 -0.274 8.016 2.473 1.00 1.14 H new ATOM 0 HG3 PRO A 18 0.420 9.163 1.344 1.00 1.14 H new ATOM 0 HD2 PRO A 18 1.296 6.428 1.910 1.00 0.91 H new ATOM 0 HD3 PRO A 18 1.852 7.503 0.643 1.00 0.91 H new ATOM 245 N PRO A 19 2.493 7.684 6.088 1.00 0.57 N ATOM 246 CA PRO A 19 2.200 6.831 7.254 1.00 0.60 C ATOM 247 C PRO A 19 0.712 6.610 7.481 1.00 0.57 C ATOM 248 O PRO A 19 0.296 5.652 8.136 1.00 0.62 O ATOM 249 CB PRO A 19 2.768 7.651 8.404 1.00 0.75 C ATOM 250 CG PRO A 19 3.870 8.411 7.784 1.00 0.80 C ATOM 251 CD PRO A 19 3.289 8.854 6.486 1.00 0.67 C ATOM 0 HA PRO A 19 2.618 5.831 7.137 1.00 0.60 H new ATOM 0 HB2 PRO A 19 2.016 8.314 8.832 1.00 0.75 H new ATOM 0 HB3 PRO A 19 3.127 7.013 9.211 1.00 0.75 H new ATOM 0 HG2 PRO A 19 4.172 9.258 8.400 1.00 0.80 H new ATOM 0 HG3 PRO A 19 4.755 7.791 7.639 1.00 0.80 H new ATOM 0 HD2 PRO A 19 2.673 9.746 6.599 1.00 0.67 H new ATOM 0 HD3 PRO A 19 4.061 9.090 5.753 1.00 0.67 H new ATOM 259 N ASN A 20 -0.063 7.530 6.946 1.00 0.58 N ATOM 260 CA ASN A 20 -1.527 7.486 6.994 1.00 0.67 C ATOM 261 C ASN A 20 -2.092 6.224 6.341 1.00 0.59 C ATOM 262 O ASN A 20 -3.265 5.897 6.534 1.00 0.71 O ATOM 263 CB ASN A 20 -2.132 8.684 6.260 1.00 0.82 C ATOM 264 CG ASN A 20 -1.678 10.038 6.759 1.00 0.98 C ATOM 265 OD1 ASN A 20 -0.570 10.204 7.268 1.00 1.23 O ATOM 266 ND2 ASN A 20 -2.540 11.025 6.590 1.00 1.35 N ATOM 0 H ASN A 20 0.303 8.346 6.456 1.00 0.58 H new ATOM 0 HA ASN A 20 -1.790 7.500 8.052 1.00 0.67 H new ATOM 0 HB2 ASN A 20 -1.887 8.603 5.201 1.00 0.82 H new ATOM 0 HB3 ASN A 20 -3.218 8.630 6.341 1.00 0.82 H new ATOM 0 HD21 ASN A 20 -2.297 11.970 6.886 1.00 1.35 H new ATOM 0 HD22 ASN A 20 -3.448 10.842 6.163 1.00 1.35 H new ATOM 273 N TRP A 21 -1.271 5.517 5.574 1.00 0.46 N ATOM 274 CA TRP A 21 -1.757 4.437 4.745 1.00 0.45 C ATOM 275 C TRP A 21 -2.039 3.213 5.600 1.00 0.41 C ATOM 276 O TRP A 21 -1.509 3.066 6.703 1.00 0.49 O ATOM 277 CB TRP A 21 -0.738 4.115 3.640 1.00 0.58 C ATOM 278 CG TRP A 21 0.394 3.222 4.068 1.00 0.82 C ATOM 279 CD1 TRP A 21 1.123 3.291 5.224 1.00 1.72 C ATOM 280 CD2 TRP A 21 0.939 2.132 3.317 1.00 1.34 C ATOM 281 NE1 TRP A 21 2.066 2.292 5.245 1.00 1.93 N ATOM 282 CE2 TRP A 21 1.978 1.573 4.080 1.00 1.61 C ATOM 283 CE3 TRP A 21 0.639 1.574 2.072 1.00 2.36 C ATOM 284 CZ2 TRP A 21 2.721 0.481 3.637 1.00 2.22 C ATOM 285 CZ3 TRP A 21 1.379 0.493 1.634 1.00 3.15 C ATOM 286 CH2 TRP A 21 2.409 -0.043 2.414 1.00 2.92 C ATOM 0 H TRP A 21 -0.266 5.678 5.513 1.00 0.46 H new ATOM 0 HA TRP A 21 -2.688 4.744 4.268 1.00 0.45 H new ATOM 0 HB2 TRP A 21 -1.261 3.642 2.809 1.00 0.58 H new ATOM 0 HB3 TRP A 21 -0.323 5.050 3.264 1.00 0.58 H new ATOM 0 HD1 TRP A 21 0.978 4.023 6.005 1.00 1.72 H new ATOM 0 HE1 TRP A 21 2.724 2.114 6.003 1.00 1.93 H new ATOM 0 HE3 TRP A 21 -0.156 1.980 1.464 1.00 2.36 H new ATOM 0 HZ2 TRP A 21 3.515 0.064 4.238 1.00 2.22 H new ATOM 0 HZ3 TRP A 21 1.158 0.054 0.672 1.00 3.15 H new ATOM 0 HH2 TRP A 21 2.969 -0.888 2.042 1.00 2.92 H new ATOM 297 N LYS A 22 -2.886 2.348 5.092 1.00 0.41 N ATOM 298 CA LYS A 22 -3.348 1.216 5.870 1.00 0.43 C ATOM 299 C LYS A 22 -3.237 -0.087 5.122 1.00 0.46 C ATOM 300 O LYS A 22 -2.948 -0.133 3.924 1.00 0.50 O ATOM 301 CB LYS A 22 -4.789 1.405 6.312 1.00 0.50 C ATOM 302 CG LYS A 22 -4.943 2.456 7.383 1.00 0.82 C ATOM 303 CD LYS A 22 -4.270 1.999 8.666 1.00 0.86 C ATOM 304 CE LYS A 22 -5.012 0.854 9.320 1.00 1.54 C ATOM 305 NZ LYS A 22 -6.327 1.267 9.882 1.00 2.06 N ATOM 0 H LYS A 22 -3.269 2.403 4.148 1.00 0.41 H new ATOM 0 HA LYS A 22 -2.695 1.168 6.742 1.00 0.43 H new ATOM 0 HB2 LYS A 22 -5.395 1.682 5.449 1.00 0.50 H new ATOM 0 HB3 LYS A 22 -5.177 0.456 6.683 1.00 0.50 H new ATOM 0 HG2 LYS A 22 -4.503 3.395 7.047 1.00 0.82 H new ATOM 0 HG3 LYS A 22 -6.000 2.647 7.566 1.00 0.82 H new ATOM 0 HD2 LYS A 22 -3.247 1.691 8.449 1.00 0.86 H new ATOM 0 HD3 LYS A 22 -4.210 2.836 9.362 1.00 0.86 H new ATOM 0 HE2 LYS A 22 -5.167 0.062 8.588 1.00 1.54 H new ATOM 0 HE3 LYS A 22 -4.397 0.436 10.116 1.00 1.54 H new ATOM 0 HZ1 LYS A 22 -6.715 0.495 10.461 1.00 2.06 H new ATOM 0 HZ2 LYS A 22 -6.202 2.114 10.472 1.00 2.06 H new ATOM 0 HZ3 LYS A 22 -6.985 1.481 9.105 1.00 2.06 H new ATOM 319 N THR A 23 -3.496 -1.136 5.865 1.00 0.52 N ATOM 320 CA THR A 23 -3.454 -2.483 5.365 1.00 0.59 C ATOM 321 C THR A 23 -4.768 -3.178 5.638 1.00 0.61 C ATOM 322 O THR A 23 -5.240 -3.218 6.777 1.00 0.75 O ATOM 323 CB THR A 23 -2.306 -3.255 6.025 1.00 0.73 C ATOM 324 OG1 THR A 23 -2.230 -2.935 7.424 1.00 0.84 O ATOM 325 CG2 THR A 23 -1.011 -2.901 5.353 1.00 0.79 C ATOM 0 H THR A 23 -3.746 -1.073 6.852 1.00 0.52 H new ATOM 0 HA THR A 23 -3.286 -2.453 4.288 1.00 0.59 H new ATOM 0 HB THR A 23 -2.491 -4.324 5.919 1.00 0.73 H new ATOM 0 HG1 THR A 23 -3.135 -2.874 7.795 1.00 0.84 H new ATOM 0 HG21 THR A 23 -0.195 -3.450 5.823 1.00 0.79 H new ATOM 0 HG22 THR A 23 -1.065 -3.165 4.297 1.00 0.79 H new ATOM 0 HG23 THR A 23 -0.831 -1.830 5.451 1.00 0.79 H new ATOM 333 N ALA A 24 -5.351 -3.721 4.595 1.00 0.56 N ATOM 334 CA ALA A 24 -6.624 -4.402 4.707 1.00 0.58 C ATOM 335 C ALA A 24 -6.726 -5.484 3.659 1.00 0.50 C ATOM 336 O ALA A 24 -5.869 -5.594 2.781 1.00 0.49 O ATOM 337 CB ALA A 24 -7.783 -3.431 4.563 1.00 0.67 C ATOM 0 H ALA A 24 -4.962 -3.705 3.652 1.00 0.56 H new ATOM 0 HA ALA A 24 -6.679 -4.852 5.698 1.00 0.58 H new ATOM 0 HB1 ALA A 24 -8.725 -3.973 4.652 1.00 0.67 H new ATOM 0 HB2 ALA A 24 -7.724 -2.675 5.346 1.00 0.67 H new ATOM 0 HB3 ALA A 24 -7.733 -2.947 3.588 1.00 0.67 H new ATOM 343 N ARG A 25 -7.760 -6.285 3.756 1.00 0.51 N ATOM 344 CA ARG A 25 -7.948 -7.373 2.842 1.00 0.49 C ATOM 345 C ARG A 25 -9.364 -7.358 2.286 1.00 0.62 C ATOM 346 O ARG A 25 -10.266 -6.760 2.876 1.00 0.79 O ATOM 347 CB ARG A 25 -7.697 -8.696 3.551 1.00 0.56 C ATOM 348 CG ARG A 25 -6.450 -8.740 4.409 1.00 1.21 C ATOM 349 CD ARG A 25 -6.256 -10.119 5.007 1.00 1.29 C ATOM 350 NE ARG A 25 -7.452 -10.580 5.713 1.00 1.90 N ATOM 351 CZ ARG A 25 -7.539 -11.741 6.356 1.00 2.36 C ATOM 352 NH1 ARG A 25 -6.507 -12.573 6.380 1.00 2.40 N ATOM 353 NH2 ARG A 25 -8.670 -12.076 6.957 1.00 3.31 N ATOM 0 H ARG A 25 -8.486 -6.198 4.467 1.00 0.51 H new ATOM 0 HA ARG A 25 -7.241 -7.261 2.020 1.00 0.49 H new ATOM 0 HB2 ARG A 25 -8.559 -8.923 4.178 1.00 0.56 H new ATOM 0 HB3 ARG A 25 -7.631 -9.485 2.802 1.00 0.56 H new ATOM 0 HG2 ARG A 25 -5.580 -8.474 3.808 1.00 1.21 H new ATOM 0 HG3 ARG A 25 -6.525 -8.000 5.206 1.00 1.21 H new ATOM 0 HD2 ARG A 25 -6.006 -10.826 4.216 1.00 1.29 H new ATOM 0 HD3 ARG A 25 -5.412 -10.100 5.696 1.00 1.29 H new ATOM 0 HE ARG A 25 -8.271 -9.972 5.712 1.00 1.90 H new ATOM 0 HH11 ARG A 25 -5.640 -12.324 5.904 1.00 2.40 H new ATOM 0 HH12 ARG A 25 -6.580 -13.462 6.875 1.00 2.40 H new ATOM 0 HH21 ARG A 25 -9.471 -11.445 6.926 1.00 3.31 H new ATOM 0 HH22 ARG A 25 -8.741 -12.965 7.451 1.00 3.31 H new ATOM 367 N ASP A 26 -9.544 -8.025 1.157 1.00 0.64 N ATOM 368 CA ASP A 26 -10.858 -8.211 0.562 1.00 0.81 C ATOM 369 C ASP A 26 -11.689 -9.138 1.416 1.00 0.82 C ATOM 370 O ASP A 26 -11.152 -9.805 2.305 1.00 0.76 O ATOM 371 CB ASP A 26 -10.754 -8.807 -0.849 1.00 0.94 C ATOM 372 CG ASP A 26 -10.022 -7.926 -1.836 1.00 1.37 C ATOM 373 OD1 ASP A 26 -8.776 -7.979 -1.888 1.00 1.65 O ATOM 374 OD2 ASP A 26 -10.700 -7.207 -2.598 1.00 1.94 O ATOM 0 H ASP A 26 -8.784 -8.452 0.628 1.00 0.64 H new ATOM 0 HA ASP A 26 -11.330 -7.230 0.500 1.00 0.81 H new ATOM 0 HB2 ASP A 26 -10.245 -9.769 -0.789 1.00 0.94 H new ATOM 0 HB3 ASP A 26 -11.758 -9.000 -1.226 1.00 0.94 H new ATOM 379 N PRO A 27 -13.003 -9.187 1.173 1.00 0.99 N ATOM 380 CA PRO A 27 -13.907 -10.066 1.887 1.00 1.11 C ATOM 381 C PRO A 27 -13.355 -11.485 2.074 1.00 1.08 C ATOM 382 O PRO A 27 -13.491 -12.075 3.148 1.00 1.23 O ATOM 383 CB PRO A 27 -15.161 -10.093 1.004 1.00 1.27 C ATOM 384 CG PRO A 27 -14.852 -9.252 -0.187 1.00 1.30 C ATOM 385 CD PRO A 27 -13.731 -8.361 0.215 1.00 1.17 C ATOM 0 HA PRO A 27 -14.085 -9.706 2.900 1.00 1.11 H new ATOM 0 HB2 PRO A 27 -15.406 -11.113 0.707 1.00 1.27 H new ATOM 0 HB3 PRO A 27 -16.024 -9.702 1.543 1.00 1.27 H new ATOM 0 HG2 PRO A 27 -14.571 -9.871 -1.039 1.00 1.30 H new ATOM 0 HG3 PRO A 27 -15.723 -8.670 -0.489 1.00 1.30 H new ATOM 0 HD2 PRO A 27 -13.109 -8.081 -0.635 1.00 1.17 H new ATOM 0 HD3 PRO A 27 -14.089 -7.436 0.666 1.00 1.17 H new ATOM 393 N GLU A 28 -12.711 -12.017 1.038 1.00 1.03 N ATOM 394 CA GLU A 28 -12.169 -13.367 1.099 1.00 1.17 C ATOM 395 C GLU A 28 -10.690 -13.362 1.475 1.00 1.11 C ATOM 396 O GLU A 28 -9.875 -14.052 0.865 1.00 1.20 O ATOM 397 CB GLU A 28 -12.383 -14.078 -0.231 1.00 1.33 C ATOM 398 CG GLU A 28 -13.847 -14.324 -0.520 1.00 1.49 C ATOM 399 CD GLU A 28 -14.458 -15.369 0.390 1.00 2.05 C ATOM 400 OE1 GLU A 28 -14.632 -15.090 1.594 1.00 2.81 O ATOM 401 OE2 GLU A 28 -14.787 -16.468 -0.099 1.00 2.22 O ATOM 0 H GLU A 28 -12.554 -11.536 0.153 1.00 1.03 H new ATOM 0 HA GLU A 28 -12.702 -13.909 1.880 1.00 1.17 H new ATOM 0 HB2 GLU A 28 -11.952 -13.480 -1.034 1.00 1.33 H new ATOM 0 HB3 GLU A 28 -11.852 -15.030 -0.222 1.00 1.33 H new ATOM 0 HG2 GLU A 28 -14.396 -13.389 -0.411 1.00 1.49 H new ATOM 0 HG3 GLU A 28 -13.960 -14.641 -1.557 1.00 1.49 H new ATOM 408 N GLY A 29 -10.368 -12.574 2.492 1.00 1.05 N ATOM 409 CA GLY A 29 -9.052 -12.600 3.117 1.00 1.11 C ATOM 410 C GLY A 29 -7.867 -12.274 2.208 1.00 0.98 C ATOM 411 O GLY A 29 -6.720 -12.403 2.639 1.00 1.12 O ATOM 0 H GLY A 29 -11.011 -11.899 2.907 1.00 1.05 H new ATOM 0 HA2 GLY A 29 -9.052 -11.893 3.946 1.00 1.11 H new ATOM 0 HA3 GLY A 29 -8.895 -13.591 3.543 1.00 1.11 H new ATOM 415 N LYS A 30 -8.102 -11.842 0.975 1.00 0.81 N ATOM 416 CA LYS A 30 -6.990 -11.451 0.112 1.00 0.80 C ATOM 417 C LYS A 30 -6.469 -10.097 0.581 1.00 0.59 C ATOM 418 O LYS A 30 -7.242 -9.173 0.750 1.00 0.51 O ATOM 419 CB LYS A 30 -7.446 -11.391 -1.354 1.00 0.98 C ATOM 420 CG LYS A 30 -6.307 -11.317 -2.369 1.00 1.63 C ATOM 421 CD LYS A 30 -5.727 -9.915 -2.495 1.00 2.29 C ATOM 422 CE LYS A 30 -6.121 -9.251 -3.808 1.00 3.20 C ATOM 423 NZ LYS A 30 -7.595 -9.100 -3.956 1.00 3.71 N ATOM 0 H LYS A 30 -9.028 -11.754 0.556 1.00 0.81 H new ATOM 0 HA LYS A 30 -6.189 -12.188 0.174 1.00 0.80 H new ATOM 0 HB2 LYS A 30 -8.051 -12.272 -1.569 1.00 0.98 H new ATOM 0 HB3 LYS A 30 -8.090 -10.522 -1.486 1.00 0.98 H new ATOM 0 HG2 LYS A 30 -5.517 -12.008 -2.075 1.00 1.63 H new ATOM 0 HG3 LYS A 30 -6.671 -11.645 -3.343 1.00 1.63 H new ATOM 0 HD2 LYS A 30 -6.072 -9.303 -1.661 1.00 2.29 H new ATOM 0 HD3 LYS A 30 -4.640 -9.964 -2.425 1.00 2.29 H new ATOM 0 HE2 LYS A 30 -5.651 -8.269 -3.869 1.00 3.20 H new ATOM 0 HE3 LYS A 30 -5.735 -9.841 -4.639 1.00 3.20 H new ATOM 0 HZ1 LYS A 30 -7.805 -8.583 -4.834 1.00 3.71 H new ATOM 0 HZ2 LYS A 30 -8.038 -10.040 -3.994 1.00 3.71 H new ATOM 0 HZ3 LYS A 30 -7.973 -8.571 -3.144 1.00 3.71 H new ATOM 437 N ILE A 31 -5.161 -9.960 0.708 1.00 0.64 N ATOM 438 CA ILE A 31 -4.576 -8.809 1.395 1.00 0.56 C ATOM 439 C ILE A 31 -4.015 -7.784 0.403 1.00 0.56 C ATOM 440 O ILE A 31 -3.428 -8.151 -0.613 1.00 0.69 O ATOM 441 CB ILE A 31 -3.441 -9.246 2.342 1.00 0.69 C ATOM 442 CG1 ILE A 31 -2.749 -8.021 2.945 1.00 0.72 C ATOM 443 CG2 ILE A 31 -2.433 -10.127 1.619 1.00 0.85 C ATOM 444 CD1 ILE A 31 -3.471 -7.414 4.120 1.00 0.85 C ATOM 0 H ILE A 31 -4.480 -10.628 0.347 1.00 0.64 H new ATOM 0 HA ILE A 31 -5.380 -8.349 1.970 1.00 0.56 H new ATOM 0 HB ILE A 31 -3.880 -9.832 3.149 1.00 0.69 H new ATOM 0 HG12 ILE A 31 -1.744 -8.304 3.258 1.00 0.72 H new ATOM 0 HG13 ILE A 31 -2.640 -7.262 2.170 1.00 0.72 H new ATOM 0 HG21 ILE A 31 -1.644 -10.420 2.311 1.00 0.85 H new ATOM 0 HG22 ILE A 31 -2.934 -11.018 1.241 1.00 0.85 H new ATOM 0 HG23 ILE A 31 -1.998 -9.574 0.786 1.00 0.85 H new ATOM 0 HD11 ILE A 31 -2.912 -6.552 4.485 1.00 0.85 H new ATOM 0 HD12 ILE A 31 -4.467 -7.096 3.811 1.00 0.85 H new ATOM 0 HD13 ILE A 31 -3.557 -8.154 4.916 1.00 0.85 H new ATOM 456 N TYR A 32 -4.221 -6.501 0.689 1.00 0.47 N ATOM 457 CA TYR A 32 -3.688 -5.435 -0.152 1.00 0.49 C ATOM 458 C TYR A 32 -3.230 -4.247 0.702 1.00 0.42 C ATOM 459 O TYR A 32 -3.349 -4.264 1.931 1.00 0.42 O ATOM 460 CB TYR A 32 -4.731 -4.988 -1.187 1.00 0.59 C ATOM 461 CG TYR A 32 -5.995 -4.382 -0.601 1.00 0.99 C ATOM 462 CD1 TYR A 32 -7.069 -5.187 -0.243 1.00 0.90 C ATOM 463 CD2 TYR A 32 -6.105 -3.011 -0.386 1.00 2.11 C ATOM 464 CE1 TYR A 32 -8.216 -4.646 0.305 1.00 1.77 C ATOM 465 CE2 TYR A 32 -7.249 -2.465 0.168 1.00 3.06 C ATOM 466 CZ TYR A 32 -8.321 -3.255 0.434 1.00 2.85 C ATOM 467 OH TYR A 32 -9.439 -2.754 1.071 1.00 3.83 O ATOM 0 H TYR A 32 -4.753 -6.175 1.496 1.00 0.47 H new ATOM 0 HA TYR A 32 -2.821 -5.824 -0.686 1.00 0.49 H new ATOM 0 HB2 TYR A 32 -4.271 -4.258 -1.853 1.00 0.59 H new ATOM 0 HB3 TYR A 32 -5.007 -5.848 -1.798 1.00 0.59 H new ATOM 0 HD1 TYR A 32 -7.006 -6.254 -0.396 1.00 0.90 H new ATOM 0 HD2 TYR A 32 -5.284 -2.363 -0.656 1.00 2.11 H new ATOM 0 HE1 TYR A 32 -9.022 -5.288 0.630 1.00 1.77 H new ATOM 0 HE2 TYR A 32 -7.290 -1.409 0.389 1.00 3.06 H new ATOM 0 HH TYR A 32 -9.304 -1.804 1.270 1.00 3.83 H new ATOM 477 N TYR A 33 -2.712 -3.221 0.036 1.00 0.47 N ATOM 478 CA TYR A 33 -2.157 -2.044 0.692 1.00 0.46 C ATOM 479 C TYR A 33 -2.674 -0.785 0.016 1.00 0.41 C ATOM 480 O TYR A 33 -2.670 -0.710 -1.205 1.00 0.49 O ATOM 481 CB TYR A 33 -0.640 -2.063 0.562 1.00 0.63 C ATOM 482 CG TYR A 33 0.064 -3.149 1.353 1.00 0.60 C ATOM 483 CD1 TYR A 33 0.067 -4.471 0.921 1.00 0.77 C ATOM 484 CD2 TYR A 33 0.736 -2.847 2.528 1.00 0.80 C ATOM 485 CE1 TYR A 33 0.713 -5.457 1.642 1.00 0.89 C ATOM 486 CE2 TYR A 33 1.385 -3.827 3.254 1.00 0.94 C ATOM 487 CZ TYR A 33 1.370 -5.128 2.807 1.00 0.90 C ATOM 488 OH TYR A 33 2.013 -6.106 3.535 1.00 1.13 O ATOM 0 H TYR A 33 -2.665 -3.183 -0.982 1.00 0.47 H new ATOM 0 HA TYR A 33 -2.452 -2.053 1.741 1.00 0.46 H new ATOM 0 HB2 TYR A 33 -0.383 -2.179 -0.491 1.00 0.63 H new ATOM 0 HB3 TYR A 33 -0.252 -1.095 0.880 1.00 0.63 H new ATOM 0 HD1 TYR A 33 -0.444 -4.731 0.006 1.00 0.77 H new ATOM 0 HD2 TYR A 33 0.752 -1.827 2.882 1.00 0.80 H new ATOM 0 HE1 TYR A 33 0.703 -6.479 1.294 1.00 0.89 H new ATOM 0 HE2 TYR A 33 1.902 -3.573 4.168 1.00 0.94 H new ATOM 0 HH TYR A 33 2.427 -5.705 4.328 1.00 1.13 H new ATOM 498 N TYR A 34 -3.083 0.217 0.781 1.00 0.37 N ATOM 499 CA TYR A 34 -3.650 1.415 0.166 1.00 0.38 C ATOM 500 C TYR A 34 -3.176 2.701 0.827 1.00 0.35 C ATOM 501 O TYR A 34 -3.040 2.791 2.046 1.00 0.43 O ATOM 502 CB TYR A 34 -5.180 1.349 0.103 1.00 0.56 C ATOM 503 CG TYR A 34 -5.889 1.285 1.433 1.00 0.73 C ATOM 504 CD1 TYR A 34 -5.973 0.090 2.131 1.00 1.02 C ATOM 505 CD2 TYR A 34 -6.445 2.422 2.004 1.00 1.58 C ATOM 506 CE1 TYR A 34 -6.589 0.027 3.359 1.00 1.67 C ATOM 507 CE2 TYR A 34 -7.068 2.367 3.232 1.00 2.24 C ATOM 508 CZ TYR A 34 -7.251 1.169 3.845 1.00 2.19 C ATOM 509 OH TYR A 34 -7.746 1.104 5.135 1.00 2.97 O ATOM 0 H TYR A 34 -3.037 0.230 1.800 1.00 0.37 H new ATOM 0 HA TYR A 34 -3.275 1.437 -0.857 1.00 0.38 H new ATOM 0 HB2 TYR A 34 -5.541 2.224 -0.438 1.00 0.56 H new ATOM 0 HB3 TYR A 34 -5.463 0.474 -0.481 1.00 0.56 H new ATOM 0 HD1 TYR A 34 -5.548 -0.806 1.703 1.00 1.02 H new ATOM 0 HD2 TYR A 34 -6.388 3.364 1.478 1.00 1.58 H new ATOM 0 HE1 TYR A 34 -6.565 -0.883 3.940 1.00 1.67 H new ATOM 0 HE2 TYR A 34 -7.410 3.275 3.706 1.00 2.24 H new ATOM 0 HH TYR A 34 -8.182 1.952 5.361 1.00 2.97 H new ATOM 519 N HIS A 35 -2.911 3.686 -0.023 1.00 0.35 N ATOM 520 CA HIS A 35 -2.422 4.975 0.387 1.00 0.39 C ATOM 521 C HIS A 35 -3.556 5.978 0.279 1.00 0.39 C ATOM 522 O HIS A 35 -4.150 6.130 -0.782 1.00 0.45 O ATOM 523 CB HIS A 35 -1.292 5.423 -0.548 1.00 0.47 C ATOM 524 CG HIS A 35 -0.157 4.450 -0.734 1.00 1.20 C ATOM 525 ND1 HIS A 35 -0.306 3.225 -1.352 1.00 2.03 N ATOM 526 CD2 HIS A 35 1.162 4.557 -0.442 1.00 1.94 C ATOM 527 CE1 HIS A 35 0.868 2.627 -1.432 1.00 2.59 C ATOM 528 NE2 HIS A 35 1.779 3.411 -0.890 1.00 2.50 N ATOM 0 H HIS A 35 -3.036 3.599 -1.032 1.00 0.35 H new ATOM 0 HA HIS A 35 -2.051 4.915 1.410 1.00 0.39 H new ATOM 0 HB2 HIS A 35 -1.722 5.639 -1.526 1.00 0.47 H new ATOM 0 HB3 HIS A 35 -0.882 6.358 -0.167 1.00 0.47 H new ATOM 0 HD1 HIS A 35 -1.187 2.841 -1.694 1.00 2.03 H new ATOM 0 HD2 HIS A 35 1.641 5.389 0.052 1.00 1.94 H new ATOM 0 HE1 HIS A 35 1.052 1.657 -1.869 1.00 2.59 H new ATOM 537 N VAL A 36 -3.848 6.655 1.363 1.00 0.40 N ATOM 538 CA VAL A 36 -4.979 7.557 1.416 1.00 0.47 C ATOM 539 C VAL A 36 -4.693 8.944 0.819 1.00 0.54 C ATOM 540 O VAL A 36 -5.557 9.516 0.166 1.00 0.62 O ATOM 541 CB VAL A 36 -5.430 7.690 2.870 1.00 0.53 C ATOM 542 CG1 VAL A 36 -6.197 6.451 3.284 1.00 0.59 C ATOM 543 CG2 VAL A 36 -4.217 7.862 3.762 1.00 0.54 C ATOM 0 H VAL A 36 -3.314 6.599 2.230 1.00 0.40 H new ATOM 0 HA VAL A 36 -5.768 7.127 0.798 1.00 0.47 H new ATOM 0 HB VAL A 36 -6.078 8.561 2.969 1.00 0.53 H new ATOM 0 HG11 VAL A 36 -6.516 6.551 4.321 1.00 0.59 H new ATOM 0 HG12 VAL A 36 -7.072 6.334 2.645 1.00 0.59 H new ATOM 0 HG13 VAL A 36 -5.555 5.576 3.184 1.00 0.59 H new ATOM 0 HG21 VAL A 36 -4.539 7.957 4.799 1.00 0.54 H new ATOM 0 HG22 VAL A 36 -3.566 6.994 3.662 1.00 0.54 H new ATOM 0 HG23 VAL A 36 -3.673 8.759 3.467 1.00 0.54 H new ATOM 553 N ILE A 37 -3.492 9.484 1.025 1.00 0.57 N ATOM 554 CA ILE A 37 -3.150 10.787 0.454 1.00 0.67 C ATOM 555 C ILE A 37 -3.049 10.700 -1.060 1.00 0.61 C ATOM 556 O ILE A 37 -3.747 11.401 -1.795 1.00 0.68 O ATOM 557 CB ILE A 37 -1.807 11.334 1.001 1.00 0.80 C ATOM 558 CG1 ILE A 37 -1.987 11.879 2.405 1.00 0.96 C ATOM 559 CG2 ILE A 37 -1.235 12.421 0.095 1.00 0.87 C ATOM 560 CD1 ILE A 37 -2.090 10.819 3.461 1.00 0.94 C ATOM 0 H ILE A 37 -2.750 9.048 1.573 1.00 0.57 H new ATOM 0 HA ILE A 37 -3.950 11.468 0.744 1.00 0.67 H new ATOM 0 HB ILE A 37 -1.101 10.503 1.025 1.00 0.80 H new ATOM 0 HG12 ILE A 37 -1.147 12.532 2.641 1.00 0.96 H new ATOM 0 HG13 ILE A 37 -2.887 12.494 2.433 1.00 0.96 H new ATOM 0 HG21 ILE A 37 -0.293 12.782 0.509 1.00 0.87 H new ATOM 0 HG22 ILE A 37 -1.061 12.011 -0.900 1.00 0.87 H new ATOM 0 HG23 ILE A 37 -1.942 13.248 0.028 1.00 0.87 H new ATOM 0 HD11 ILE A 37 -2.217 11.288 4.437 1.00 0.94 H new ATOM 0 HD12 ILE A 37 -2.947 10.179 3.252 1.00 0.94 H new ATOM 0 HD13 ILE A 37 -1.181 10.218 3.463 1.00 0.94 H new ATOM 572 N THR A 38 -2.177 9.816 -1.503 1.00 0.54 N ATOM 573 CA THR A 38 -1.880 9.664 -2.914 1.00 0.53 C ATOM 574 C THR A 38 -2.944 8.854 -3.650 1.00 0.47 C ATOM 575 O THR A 38 -3.020 8.881 -4.880 1.00 0.51 O ATOM 576 CB THR A 38 -0.498 9.025 -3.109 1.00 0.56 C ATOM 577 OG1 THR A 38 -0.362 7.867 -2.273 1.00 0.53 O ATOM 578 CG2 THR A 38 0.596 10.022 -2.773 1.00 0.68 C ATOM 0 H THR A 38 -1.655 9.184 -0.896 1.00 0.54 H new ATOM 0 HA THR A 38 -1.878 10.665 -3.346 1.00 0.53 H new ATOM 0 HB THR A 38 -0.403 8.727 -4.153 1.00 0.56 H new ATOM 0 HG1 THR A 38 0.310 7.265 -2.655 1.00 0.53 H new ATOM 0 HG21 THR A 38 1.570 9.555 -2.916 1.00 0.68 H new ATOM 0 HG22 THR A 38 0.510 10.890 -3.427 1.00 0.68 H new ATOM 0 HG23 THR A 38 0.494 10.338 -1.735 1.00 0.68 H new ATOM 586 N ARG A 39 -3.749 8.122 -2.872 1.00 0.42 N ATOM 587 CA ARG A 39 -4.819 7.276 -3.400 1.00 0.41 C ATOM 588 C ARG A 39 -4.250 6.126 -4.217 1.00 0.35 C ATOM 589 O ARG A 39 -4.739 5.810 -5.301 1.00 0.40 O ATOM 590 CB ARG A 39 -5.804 8.088 -4.227 1.00 0.53 C ATOM 591 CG ARG A 39 -6.588 9.081 -3.408 1.00 0.83 C ATOM 592 CD ARG A 39 -7.552 8.350 -2.515 1.00 1.37 C ATOM 593 NE ARG A 39 -8.714 7.851 -3.245 1.00 2.08 N ATOM 594 CZ ARG A 39 -9.972 8.131 -2.916 1.00 2.85 C ATOM 595 NH1 ARG A 39 -10.230 8.928 -1.886 1.00 3.22 N ATOM 596 NH2 ARG A 39 -10.977 7.615 -3.616 1.00 3.62 N ATOM 0 H ARG A 39 -3.674 8.101 -1.855 1.00 0.42 H new ATOM 0 HA ARG A 39 -5.359 6.856 -2.551 1.00 0.41 H new ATOM 0 HB2 ARG A 39 -5.261 8.619 -5.009 1.00 0.53 H new ATOM 0 HB3 ARG A 39 -6.497 7.410 -4.725 1.00 0.53 H new ATOM 0 HG2 ARG A 39 -5.910 9.688 -2.808 1.00 0.83 H new ATOM 0 HG3 ARG A 39 -7.130 9.762 -4.065 1.00 0.83 H new ATOM 0 HD2 ARG A 39 -7.040 7.515 -2.037 1.00 1.37 H new ATOM 0 HD3 ARG A 39 -7.884 9.017 -1.720 1.00 1.37 H new ATOM 0 HE ARG A 39 -8.551 7.253 -4.055 1.00 2.08 H new ATOM 0 HH11 ARG A 39 -9.463 9.327 -1.345 1.00 3.22 H new ATOM 0 HH12 ARG A 39 -11.195 9.141 -1.636 1.00 3.22 H new ATOM 0 HH21 ARG A 39 -10.785 7.002 -4.408 1.00 3.62 H new ATOM 0 HH22 ARG A 39 -11.940 7.832 -3.361 1.00 3.62 H new ATOM 610 N GLN A 40 -3.221 5.484 -3.679 1.00 0.30 N ATOM 611 CA GLN A 40 -2.521 4.447 -4.397 1.00 0.31 C ATOM 612 C GLN A 40 -2.652 3.127 -3.669 1.00 0.29 C ATOM 613 O GLN A 40 -3.008 3.088 -2.501 1.00 0.29 O ATOM 614 CB GLN A 40 -1.059 4.828 -4.505 1.00 0.37 C ATOM 615 CG GLN A 40 -0.830 6.173 -5.150 1.00 0.43 C ATOM 616 CD GLN A 40 0.609 6.608 -5.119 1.00 0.54 C ATOM 617 OE1 GLN A 40 1.346 6.295 -4.187 1.00 0.73 O ATOM 618 NE2 GLN A 40 1.016 7.338 -6.141 1.00 0.71 N ATOM 0 H GLN A 40 -2.858 5.670 -2.744 1.00 0.30 H new ATOM 0 HA GLN A 40 -2.952 4.339 -5.392 1.00 0.31 H new ATOM 0 HB2 GLN A 40 -0.619 4.833 -3.508 1.00 0.37 H new ATOM 0 HB3 GLN A 40 -0.535 4.065 -5.080 1.00 0.37 H new ATOM 0 HG2 GLN A 40 -1.169 6.135 -6.185 1.00 0.43 H new ATOM 0 HG3 GLN A 40 -1.440 6.921 -4.643 1.00 0.43 H new ATOM 0 HE21 GLN A 40 0.366 7.572 -6.891 1.00 0.71 H new ATOM 0 HE22 GLN A 40 1.980 7.668 -6.180 1.00 0.71 H new ATOM 627 N THR A 41 -2.342 2.052 -4.347 1.00 0.34 N ATOM 628 CA THR A 41 -2.431 0.732 -3.758 1.00 0.35 C ATOM 629 C THR A 41 -1.356 -0.162 -4.343 1.00 0.48 C ATOM 630 O THR A 41 -1.063 -0.075 -5.537 1.00 0.62 O ATOM 631 CB THR A 41 -3.826 0.108 -3.962 1.00 0.39 C ATOM 632 OG1 THR A 41 -3.776 -1.321 -3.881 1.00 0.48 O ATOM 633 CG2 THR A 41 -4.394 0.538 -5.287 1.00 0.45 C ATOM 0 H THR A 41 -2.023 2.061 -5.316 1.00 0.34 H new ATOM 0 HA THR A 41 -2.275 0.829 -2.684 1.00 0.35 H new ATOM 0 HB THR A 41 -4.476 0.463 -3.162 1.00 0.39 H new ATOM 0 HG1 THR A 41 -3.410 -1.587 -3.012 1.00 0.48 H new ATOM 0 HG21 THR A 41 -5.379 0.092 -5.422 1.00 0.45 H new ATOM 0 HG22 THR A 41 -4.481 1.624 -5.310 1.00 0.45 H new ATOM 0 HG23 THR A 41 -3.734 0.209 -6.090 1.00 0.45 H new ATOM 641 N GLN A 42 -0.739 -0.985 -3.512 1.00 0.51 N ATOM 642 CA GLN A 42 0.317 -1.851 -3.995 1.00 0.65 C ATOM 643 C GLN A 42 0.247 -3.217 -3.324 1.00 0.67 C ATOM 644 O GLN A 42 0.181 -3.323 -2.103 1.00 0.74 O ATOM 645 CB GLN A 42 1.681 -1.193 -3.763 1.00 0.90 C ATOM 646 CG GLN A 42 2.035 -0.981 -2.300 1.00 1.09 C ATOM 647 CD GLN A 42 3.247 -0.093 -2.116 1.00 1.70 C ATOM 648 OE1 GLN A 42 3.481 0.834 -2.893 1.00 2.55 O ATOM 649 NE2 GLN A 42 4.036 -0.381 -1.097 1.00 2.06 N ATOM 0 H GLN A 42 -0.948 -1.070 -2.517 1.00 0.51 H new ATOM 0 HA GLN A 42 0.183 -2.002 -5.066 1.00 0.65 H new ATOM 0 HB2 GLN A 42 2.452 -1.810 -4.225 1.00 0.90 H new ATOM 0 HB3 GLN A 42 1.697 -0.229 -4.272 1.00 0.90 H new ATOM 0 HG2 GLN A 42 1.183 -0.538 -1.785 1.00 1.09 H new ATOM 0 HG3 GLN A 42 2.223 -1.947 -1.832 1.00 1.09 H new ATOM 0 HE21 GLN A 42 3.806 -1.158 -0.477 1.00 2.06 H new ATOM 0 HE22 GLN A 42 4.876 0.173 -0.930 1.00 2.06 H new ATOM 658 N TRP A 43 0.224 -4.252 -4.140 1.00 0.77 N ATOM 659 CA TRP A 43 0.221 -5.617 -3.647 1.00 0.94 C ATOM 660 C TRP A 43 1.647 -6.154 -3.581 1.00 1.09 C ATOM 661 O TRP A 43 2.015 -6.886 -2.661 1.00 1.28 O ATOM 662 CB TRP A 43 -0.640 -6.501 -4.557 1.00 1.10 C ATOM 663 CG TRP A 43 -0.779 -7.916 -4.078 1.00 1.93 C ATOM 664 CD1 TRP A 43 -1.626 -8.372 -3.111 1.00 2.71 C ATOM 665 CD2 TRP A 43 -0.055 -9.059 -4.550 1.00 2.83 C ATOM 666 NE1 TRP A 43 -1.473 -9.728 -2.950 1.00 3.66 N ATOM 667 CE2 TRP A 43 -0.514 -10.172 -3.822 1.00 3.72 C ATOM 668 CE3 TRP A 43 0.936 -9.246 -5.515 1.00 3.43 C ATOM 669 CZ2 TRP A 43 -0.014 -11.454 -4.031 1.00 4.80 C ATOM 670 CZ3 TRP A 43 1.430 -10.518 -5.722 1.00 4.59 C ATOM 671 CH2 TRP A 43 0.955 -11.608 -4.984 1.00 5.14 C ATOM 0 H TRP A 43 0.207 -4.173 -5.157 1.00 0.77 H new ATOM 0 HA TRP A 43 -0.203 -5.630 -2.643 1.00 0.94 H new ATOM 0 HB2 TRP A 43 -1.632 -6.058 -4.643 1.00 1.10 H new ATOM 0 HB3 TRP A 43 -0.206 -6.508 -5.557 1.00 1.10 H new ATOM 0 HD1 TRP A 43 -2.316 -7.757 -2.553 1.00 2.71 H new ATOM 0 HE1 TRP A 43 -1.989 -10.309 -2.289 1.00 3.66 H new ATOM 0 HE3 TRP A 43 1.309 -8.411 -6.089 1.00 3.43 H new ATOM 0 HZ2 TRP A 43 -0.378 -12.296 -3.461 1.00 4.80 H new ATOM 0 HZ3 TRP A 43 2.196 -10.675 -6.466 1.00 4.59 H new ATOM 0 HH2 TRP A 43 1.362 -12.591 -5.171 1.00 5.14 H new