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 : no HE2:sc= -7.9! C(o=-9.9!,f=-13!) USER MOD Set 1.2: A 38 THR OG1 : rot -179:sc= -0.0829 USER MOD Set 1.3: A 40 GLN : amide:sc= -1.77 K(o=-9.9,f=-11!) USER MOD Set 1.4: A 42 GLN : amide:sc= -0.0996 K(o=-9.9,f=-15!) USER MOD Single : A 8 SER OG : rot 180:sc= 0.0244 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -4.48! C(o=-4.5!,f=-4.2!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 32:sc= 0.0314 USER MOD Single : A 30 LYS NZ :NH3+ -133:sc= 0.00242 (180deg=-0.082) 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 -124:sc= 1.11 USER MOD Single : A 41 THR OG1 : rot 126:sc= 0.442 USER MOD ----------------------------------------------------------------- ATOM 33 N LEU A 4 -11.364 4.431 3.479 1.00 0.96 N ATOM 34 CA LEU A 4 -11.653 4.928 2.144 1.00 0.86 C ATOM 35 C LEU A 4 -11.771 3.773 1.155 1.00 0.82 C ATOM 36 O LEU A 4 -11.116 2.739 1.320 1.00 0.85 O ATOM 37 CB LEU A 4 -10.561 5.907 1.702 1.00 0.92 C ATOM 38 CG LEU A 4 -10.529 7.224 2.482 1.00 1.26 C ATOM 39 CD1 LEU A 4 -9.399 8.108 1.993 1.00 1.58 C ATOM 40 CD2 LEU A 4 -11.857 7.952 2.359 1.00 1.70 C ATOM 0 HA LEU A 4 -12.607 5.454 2.165 1.00 0.86 H new ATOM 0 HB2 LEU A 4 -9.592 5.418 1.801 1.00 0.92 H new ATOM 0 HB3 LEU A 4 -10.699 6.130 0.644 1.00 0.92 H new ATOM 0 HG LEU A 4 -10.357 6.991 3.533 1.00 1.26 H new ATOM 0 HD11 LEU A 4 -9.394 9.039 2.560 1.00 1.58 H new ATOM 0 HD12 LEU A 4 -8.448 7.593 2.132 1.00 1.58 H new ATOM 0 HD13 LEU A 4 -9.541 8.329 0.935 1.00 1.58 H new ATOM 0 HD21 LEU A 4 -11.814 8.885 2.920 1.00 1.70 H new ATOM 0 HD22 LEU A 4 -12.057 8.169 1.310 1.00 1.70 H new ATOM 0 HD23 LEU A 4 -12.654 7.325 2.759 1.00 1.70 H new ATOM 52 N PRO A 5 -12.604 3.942 0.112 1.00 0.84 N ATOM 53 CA PRO A 5 -12.886 2.885 -0.868 1.00 0.88 C ATOM 54 C PRO A 5 -11.634 2.464 -1.630 1.00 0.82 C ATOM 55 O PRO A 5 -10.691 3.243 -1.775 1.00 0.76 O ATOM 56 CB PRO A 5 -13.893 3.539 -1.824 1.00 0.96 C ATOM 57 CG PRO A 5 -13.705 5.003 -1.640 1.00 1.16 C ATOM 58 CD PRO A 5 -13.335 5.184 -0.197 1.00 0.91 C ATOM 0 HA PRO A 5 -13.258 1.977 -0.393 1.00 0.88 H new ATOM 0 HB2 PRO A 5 -13.706 3.244 -2.856 1.00 0.96 H new ATOM 0 HB3 PRO A 5 -14.914 3.239 -1.587 1.00 0.96 H new ATOM 0 HG2 PRO A 5 -12.922 5.383 -2.296 1.00 1.16 H new ATOM 0 HG3 PRO A 5 -14.617 5.549 -1.882 1.00 1.16 H new ATOM 0 HD2 PRO A 5 -12.714 6.067 -0.047 1.00 0.91 H new ATOM 0 HD3 PRO A 5 -14.216 5.303 0.434 1.00 0.91 H new ATOM 66 N PRO A 6 -11.601 1.208 -2.109 1.00 0.86 N ATOM 67 CA PRO A 6 -10.410 0.656 -2.752 1.00 0.80 C ATOM 68 C PRO A 6 -10.089 1.316 -4.093 1.00 0.73 C ATOM 69 O PRO A 6 -10.977 1.595 -4.904 1.00 0.80 O ATOM 70 CB PRO A 6 -10.768 -0.820 -2.952 1.00 0.91 C ATOM 71 CG PRO A 6 -12.257 -0.860 -2.966 1.00 1.16 C ATOM 72 CD PRO A 6 -12.709 0.238 -2.049 1.00 0.99 C ATOM 0 HA PRO A 6 -9.518 0.820 -2.148 1.00 0.80 H new ATOM 0 HB2 PRO A 6 -10.355 -1.203 -3.885 1.00 0.91 H new ATOM 0 HB3 PRO A 6 -10.365 -1.436 -2.148 1.00 0.91 H new ATOM 0 HG2 PRO A 6 -12.642 -0.709 -3.975 1.00 1.16 H new ATOM 0 HG3 PRO A 6 -12.624 -1.828 -2.626 1.00 1.16 H new ATOM 0 HD2 PRO A 6 -13.648 0.679 -2.382 1.00 0.99 H new ATOM 0 HD3 PRO A 6 -12.870 -0.126 -1.034 1.00 0.99 H new ATOM 80 N PRO A 7 -8.794 1.556 -4.326 1.00 0.63 N ATOM 81 CA PRO A 7 -8.259 2.142 -5.555 1.00 0.58 C ATOM 82 C PRO A 7 -7.992 1.103 -6.642 1.00 0.60 C ATOM 83 O PRO A 7 -7.823 -0.086 -6.363 1.00 0.64 O ATOM 84 CB PRO A 7 -6.923 2.765 -5.096 1.00 0.51 C ATOM 85 CG PRO A 7 -6.841 2.514 -3.621 1.00 0.54 C ATOM 86 CD PRO A 7 -7.722 1.335 -3.364 1.00 0.60 C ATOM 0 HA PRO A 7 -8.962 2.848 -5.998 1.00 0.58 H new ATOM 0 HB2 PRO A 7 -6.080 2.311 -5.617 1.00 0.51 H new ATOM 0 HB3 PRO A 7 -6.894 3.833 -5.313 1.00 0.51 H new ATOM 0 HG2 PRO A 7 -5.815 2.311 -3.315 1.00 0.54 H new ATOM 0 HG3 PRO A 7 -7.176 3.384 -3.056 1.00 0.54 H new ATOM 0 HD2 PRO A 7 -7.205 0.391 -3.537 1.00 0.60 H new ATOM 0 HD3 PRO A 7 -8.090 1.314 -2.338 1.00 0.60 H new ATOM 94 N SER A 8 -7.960 1.565 -7.882 1.00 0.63 N ATOM 95 CA SER A 8 -7.471 0.766 -8.987 1.00 0.67 C ATOM 96 C SER A 8 -5.959 0.965 -9.045 1.00 0.57 C ATOM 97 O SER A 8 -5.473 1.982 -8.549 1.00 0.50 O ATOM 98 CB SER A 8 -8.145 1.218 -10.283 1.00 0.80 C ATOM 99 OG SER A 8 -8.096 2.629 -10.413 1.00 1.57 O ATOM 0 H SER A 8 -8.271 2.500 -8.147 1.00 0.63 H new ATOM 0 HA SER A 8 -7.701 -0.291 -8.854 1.00 0.67 H new ATOM 0 HB2 SER A 8 -7.651 0.753 -11.136 1.00 0.80 H new ATOM 0 HB3 SER A 8 -9.182 0.884 -10.294 1.00 0.80 H new ATOM 0 HG SER A 8 -8.531 2.896 -11.250 1.00 1.57 H new ATOM 105 N PRO A 9 -5.179 0.024 -9.615 1.00 0.62 N ATOM 106 CA PRO A 9 -3.727 0.053 -9.428 1.00 0.57 C ATOM 107 C PRO A 9 -3.089 1.299 -10.033 1.00 0.49 C ATOM 108 O PRO A 9 -3.380 1.686 -11.165 1.00 0.61 O ATOM 109 CB PRO A 9 -3.248 -1.207 -10.166 1.00 0.79 C ATOM 110 CG PRO A 9 -4.342 -1.532 -11.125 1.00 0.96 C ATOM 111 CD PRO A 9 -5.620 -1.087 -10.469 1.00 0.81 C ATOM 0 HA PRO A 9 -3.452 0.077 -8.373 1.00 0.57 H new ATOM 0 HB2 PRO A 9 -2.308 -1.026 -10.687 1.00 0.79 H new ATOM 0 HB3 PRO A 9 -3.075 -2.029 -9.472 1.00 0.79 H new ATOM 0 HG2 PRO A 9 -4.193 -1.019 -12.075 1.00 0.96 H new ATOM 0 HG3 PRO A 9 -4.366 -2.600 -11.341 1.00 0.96 H new ATOM 0 HD2 PRO A 9 -6.360 -0.765 -11.202 1.00 0.81 H new ATOM 0 HD3 PRO A 9 -6.076 -1.888 -9.887 1.00 0.81 H new ATOM 119 N PRO A 10 -2.209 1.938 -9.257 1.00 0.44 N ATOM 120 CA PRO A 10 -1.467 3.114 -9.660 1.00 0.52 C ATOM 121 C PRO A 10 -0.087 2.804 -10.234 1.00 0.51 C ATOM 122 O PRO A 10 0.513 1.770 -9.932 1.00 0.50 O ATOM 123 CB PRO A 10 -1.343 3.886 -8.346 1.00 0.67 C ATOM 124 CG PRO A 10 -1.399 2.856 -7.259 1.00 0.72 C ATOM 125 CD PRO A 10 -1.879 1.562 -7.877 1.00 0.56 C ATOM 0 HA PRO A 10 -1.966 3.653 -10.465 1.00 0.52 H new ATOM 0 HB2 PRO A 10 -0.408 4.444 -8.308 1.00 0.67 H new ATOM 0 HB3 PRO A 10 -2.151 4.610 -8.240 1.00 0.67 H new ATOM 0 HG2 PRO A 10 -0.416 2.723 -6.807 1.00 0.72 H new ATOM 0 HG3 PRO A 10 -2.074 3.174 -6.465 1.00 0.72 H new ATOM 0 HD2 PRO A 10 -1.108 0.792 -7.845 1.00 0.56 H new ATOM 0 HD3 PRO A 10 -2.747 1.165 -7.351 1.00 0.56 H new ATOM 133 N ALA A 11 0.415 3.716 -11.053 1.00 0.69 N ATOM 134 CA ALA A 11 1.836 3.755 -11.372 1.00 0.81 C ATOM 135 C ALA A 11 2.601 4.206 -10.132 1.00 0.71 C ATOM 136 O ALA A 11 3.742 3.815 -9.896 1.00 0.74 O ATOM 137 CB ALA A 11 2.098 4.700 -12.533 1.00 1.07 C ATOM 0 H ALA A 11 -0.140 4.440 -11.509 1.00 0.69 H new ATOM 0 HA ALA A 11 2.172 2.762 -11.671 1.00 0.81 H new ATOM 0 HB1 ALA A 11 3.165 4.715 -12.756 1.00 1.07 H new ATOM 0 HB2 ALA A 11 1.549 4.359 -13.411 1.00 1.07 H new ATOM 0 HB3 ALA A 11 1.769 5.704 -12.266 1.00 1.07 H new ATOM 143 N ALA A 12 1.924 5.035 -9.346 1.00 0.69 N ATOM 144 CA ALA A 12 2.451 5.593 -8.106 1.00 0.69 C ATOM 145 C ALA A 12 2.839 4.524 -7.088 1.00 0.49 C ATOM 146 O ALA A 12 3.583 4.797 -6.159 1.00 0.53 O ATOM 147 CB ALA A 12 1.441 6.554 -7.507 1.00 0.87 C ATOM 0 H ALA A 12 0.975 5.344 -9.557 1.00 0.69 H new ATOM 0 HA ALA A 12 3.368 6.126 -8.357 1.00 0.69 H new ATOM 0 HB1 ALA A 12 1.838 6.969 -6.581 1.00 0.87 H new ATOM 0 HB2 ALA A 12 1.245 7.362 -8.212 1.00 0.87 H new ATOM 0 HB3 ALA A 12 0.513 6.022 -7.298 1.00 0.87 H new ATOM 153 N ALA A 13 2.329 3.319 -7.267 1.00 0.39 N ATOM 154 CA ALA A 13 2.513 2.238 -6.296 1.00 0.49 C ATOM 155 C ALA A 13 3.991 1.970 -6.003 1.00 0.62 C ATOM 156 O ALA A 13 4.349 1.547 -4.908 1.00 0.82 O ATOM 157 CB ALA A 13 1.841 0.969 -6.794 1.00 0.58 C ATOM 0 H ALA A 13 1.777 3.056 -8.083 1.00 0.39 H new ATOM 0 HA ALA A 13 2.048 2.556 -5.363 1.00 0.49 H new ATOM 0 HB1 ALA A 13 1.984 0.171 -6.065 1.00 0.58 H new ATOM 0 HB2 ALA A 13 0.775 1.151 -6.929 1.00 0.58 H new ATOM 0 HB3 ALA A 13 2.282 0.673 -7.746 1.00 0.58 H new ATOM 163 N THR A 14 4.839 2.202 -6.994 1.00 0.64 N ATOM 164 CA THR A 14 6.269 1.969 -6.848 1.00 0.88 C ATOM 165 C THR A 14 6.947 3.061 -6.006 1.00 0.81 C ATOM 166 O THR A 14 8.012 2.826 -5.432 1.00 1.02 O ATOM 167 CB THR A 14 6.973 1.859 -8.223 1.00 1.09 C ATOM 168 OG1 THR A 14 8.353 1.508 -8.049 1.00 1.44 O ATOM 169 CG2 THR A 14 6.880 3.160 -9.004 1.00 1.05 C ATOM 0 H THR A 14 4.561 2.552 -7.911 1.00 0.64 H new ATOM 0 HA THR A 14 6.371 1.018 -6.325 1.00 0.88 H new ATOM 0 HB THR A 14 6.463 1.080 -8.789 1.00 1.09 H new ATOM 0 HG1 THR A 14 8.786 1.440 -8.925 1.00 1.44 H new ATOM 0 HG21 THR A 14 7.385 3.045 -9.963 1.00 1.05 H new ATOM 0 HG22 THR A 14 5.832 3.409 -9.173 1.00 1.05 H new ATOM 0 HG23 THR A 14 7.356 3.960 -8.437 1.00 1.05 H new ATOM 177 N ILE A 15 6.352 4.254 -5.965 1.00 0.60 N ATOM 178 CA ILE A 15 6.980 5.416 -5.349 1.00 0.63 C ATOM 179 C ILE A 15 7.078 5.280 -3.816 1.00 0.74 C ATOM 180 O ILE A 15 6.833 4.217 -3.249 1.00 1.22 O ATOM 181 CB ILE A 15 6.214 6.719 -5.735 1.00 0.61 C ATOM 182 CG1 ILE A 15 7.159 7.922 -5.756 1.00 0.71 C ATOM 183 CG2 ILE A 15 5.041 6.983 -4.797 1.00 0.65 C ATOM 184 CD1 ILE A 15 8.289 7.770 -6.743 1.00 0.79 C ATOM 0 H ILE A 15 5.428 4.438 -6.356 1.00 0.60 H new ATOM 0 HA ILE A 15 7.998 5.476 -5.733 1.00 0.63 H new ATOM 0 HB ILE A 15 5.813 6.572 -6.738 1.00 0.61 H new ATOM 0 HG12 ILE A 15 6.590 8.819 -6.000 1.00 0.71 H new ATOM 0 HG13 ILE A 15 7.573 8.068 -4.758 1.00 0.71 H new ATOM 0 HG21 ILE A 15 4.533 7.899 -5.099 1.00 0.65 H new ATOM 0 HG22 ILE A 15 4.342 6.148 -4.844 1.00 0.65 H new ATOM 0 HG23 ILE A 15 5.408 7.091 -3.776 1.00 0.65 H new ATOM 0 HD11 ILE A 15 8.923 8.656 -6.709 1.00 0.79 H new ATOM 0 HD12 ILE A 15 8.880 6.891 -6.487 1.00 0.79 H new ATOM 0 HD13 ILE A 15 7.882 7.653 -7.747 1.00 0.79 H new ATOM 196 N VAL A 16 7.438 6.378 -3.168 1.00 0.91 N ATOM 197 CA VAL A 16 7.623 6.423 -1.722 1.00 1.01 C ATOM 198 C VAL A 16 6.292 6.191 -1.012 1.00 0.88 C ATOM 199 O VAL A 16 5.221 6.368 -1.597 1.00 0.96 O ATOM 200 CB VAL A 16 8.224 7.785 -1.298 1.00 1.34 C ATOM 201 CG1 VAL A 16 8.634 7.784 0.166 1.00 1.47 C ATOM 202 CG2 VAL A 16 9.413 8.138 -2.178 1.00 1.56 C ATOM 0 H VAL A 16 7.612 7.270 -3.632 1.00 0.91 H new ATOM 0 HA VAL A 16 8.316 5.632 -1.436 1.00 1.01 H new ATOM 0 HB VAL A 16 7.450 8.542 -1.427 1.00 1.34 H new ATOM 0 HG11 VAL A 16 9.052 8.756 0.428 1.00 1.47 H new ATOM 0 HG12 VAL A 16 7.761 7.585 0.788 1.00 1.47 H new ATOM 0 HG13 VAL A 16 9.383 7.010 0.333 1.00 1.47 H new ATOM 0 HG21 VAL A 16 9.824 9.098 -1.867 1.00 1.56 H new ATOM 0 HG22 VAL A 16 10.178 7.368 -2.082 1.00 1.56 H new ATOM 0 HG23 VAL A 16 9.090 8.201 -3.217 1.00 1.56 H new ATOM 212 N LEU A 17 6.356 5.818 0.251 1.00 0.81 N ATOM 213 CA LEU A 17 5.156 5.477 0.988 1.00 0.72 C ATOM 214 C LEU A 17 5.006 6.395 2.202 1.00 0.69 C ATOM 215 O LEU A 17 5.929 6.542 3.007 1.00 0.77 O ATOM 216 CB LEU A 17 5.250 4.006 1.428 1.00 0.81 C ATOM 217 CG LEU A 17 3.928 3.269 1.626 1.00 1.50 C ATOM 218 CD1 LEU A 17 4.161 1.774 1.787 1.00 1.79 C ATOM 219 CD2 LEU A 17 3.225 3.813 2.834 1.00 2.36 C ATOM 0 H LEU A 17 7.221 5.744 0.786 1.00 0.81 H new ATOM 0 HA LEU A 17 4.279 5.611 0.355 1.00 0.72 H new ATOM 0 HB2 LEU A 17 5.835 3.464 0.685 1.00 0.81 H new ATOM 0 HB3 LEU A 17 5.807 3.965 2.364 1.00 0.81 H new ATOM 0 HG LEU A 17 3.307 3.424 0.744 1.00 1.50 H new ATOM 0 HD11 LEU A 17 3.205 1.270 1.927 1.00 1.79 H new ATOM 0 HD12 LEU A 17 4.650 1.384 0.894 1.00 1.79 H new ATOM 0 HD13 LEU A 17 4.795 1.596 2.655 1.00 1.79 H new ATOM 0 HD21 LEU A 17 2.281 3.286 2.974 1.00 2.36 H new ATOM 0 HD22 LEU A 17 3.853 3.673 3.714 1.00 2.36 H new ATOM 0 HD23 LEU A 17 3.029 4.876 2.693 1.00 2.36 H new ATOM 231 N PRO A 18 3.828 7.029 2.332 1.00 0.71 N ATOM 232 CA PRO A 18 3.500 7.896 3.457 1.00 0.72 C ATOM 233 C PRO A 18 2.757 7.161 4.579 1.00 0.58 C ATOM 234 O PRO A 18 1.908 6.307 4.321 1.00 0.60 O ATOM 235 CB PRO A 18 2.585 8.928 2.805 1.00 0.92 C ATOM 236 CG PRO A 18 1.875 8.187 1.715 1.00 1.14 C ATOM 237 CD PRO A 18 2.734 6.998 1.349 1.00 0.91 C ATOM 0 HA PRO A 18 4.387 8.306 3.939 1.00 0.72 H new ATOM 0 HB2 PRO A 18 1.879 9.340 3.526 1.00 0.92 H new ATOM 0 HB3 PRO A 18 3.157 9.765 2.405 1.00 0.92 H new ATOM 0 HG2 PRO A 18 0.890 7.861 2.050 1.00 1.14 H new ATOM 0 HG3 PRO A 18 1.721 8.831 0.849 1.00 1.14 H new ATOM 0 HD2 PRO A 18 2.171 6.066 1.408 1.00 0.91 H new ATOM 0 HD3 PRO A 18 3.112 7.078 0.330 1.00 0.91 H new ATOM 245 N PRO A 19 3.061 7.520 5.839 1.00 0.57 N ATOM 246 CA PRO A 19 2.488 6.890 7.049 1.00 0.60 C ATOM 247 C PRO A 19 0.963 6.919 7.115 1.00 0.57 C ATOM 248 O PRO A 19 0.352 6.189 7.890 1.00 0.62 O ATOM 249 CB PRO A 19 3.050 7.764 8.152 1.00 0.75 C ATOM 250 CG PRO A 19 4.344 8.218 7.628 1.00 0.80 C ATOM 251 CD PRO A 19 4.042 8.559 6.208 1.00 0.67 C ATOM 0 HA PRO A 19 2.738 5.830 7.097 1.00 0.60 H new ATOM 0 HB2 PRO A 19 2.391 8.605 8.369 1.00 0.75 H new ATOM 0 HB3 PRO A 19 3.170 7.206 9.080 1.00 0.75 H new ATOM 0 HG2 PRO A 19 4.719 9.081 8.177 1.00 0.80 H new ATOM 0 HG3 PRO A 19 5.103 7.439 7.701 1.00 0.80 H new ATOM 0 HD2 PRO A 19 3.628 9.563 6.110 1.00 0.67 H new ATOM 0 HD3 PRO A 19 4.933 8.519 5.581 1.00 0.67 H new ATOM 259 N ASN A 20 0.371 7.790 6.318 1.00 0.58 N ATOM 260 CA ASN A 20 -1.089 7.931 6.229 1.00 0.67 C ATOM 261 C ASN A 20 -1.787 6.632 5.835 1.00 0.59 C ATOM 262 O ASN A 20 -3.002 6.508 5.974 1.00 0.71 O ATOM 263 CB ASN A 20 -1.477 8.975 5.188 1.00 0.82 C ATOM 264 CG ASN A 20 -0.986 10.368 5.497 1.00 0.98 C ATOM 265 OD1 ASN A 20 -0.797 10.746 6.652 1.00 1.23 O ATOM 266 ND2 ASN A 20 -0.798 11.148 4.447 1.00 1.35 N ATOM 0 H ASN A 20 0.883 8.427 5.708 1.00 0.58 H new ATOM 0 HA ASN A 20 -1.409 8.228 7.228 1.00 0.67 H new ATOM 0 HB2 ASN A 20 -1.083 8.669 4.219 1.00 0.82 H new ATOM 0 HB3 ASN A 20 -2.563 8.996 5.098 1.00 0.82 H new ATOM 0 HD21 ASN A 20 -0.483 12.109 4.576 1.00 1.35 H new ATOM 0 HD22 ASN A 20 -0.968 10.789 3.508 1.00 1.35 H new ATOM 273 N TRP A 21 -1.026 5.672 5.346 1.00 0.46 N ATOM 274 CA TRP A 21 -1.584 4.501 4.709 1.00 0.45 C ATOM 275 C TRP A 21 -2.146 3.531 5.731 1.00 0.41 C ATOM 276 O TRP A 21 -1.811 3.565 6.917 1.00 0.49 O ATOM 277 CB TRP A 21 -0.492 3.793 3.902 1.00 0.58 C ATOM 278 CG TRP A 21 0.539 3.126 4.768 1.00 0.82 C ATOM 279 CD1 TRP A 21 1.247 3.696 5.785 1.00 1.72 C ATOM 280 CD2 TRP A 21 0.979 1.767 4.689 1.00 1.34 C ATOM 281 NE1 TRP A 21 2.088 2.778 6.349 1.00 1.93 N ATOM 282 CE2 TRP A 21 1.946 1.585 5.694 1.00 1.61 C ATOM 283 CE3 TRP A 21 0.648 0.686 3.872 1.00 2.36 C ATOM 284 CZ2 TRP A 21 2.587 0.367 5.901 1.00 2.22 C ATOM 285 CZ3 TRP A 21 1.284 -0.521 4.078 1.00 3.15 C ATOM 286 CH2 TRP A 21 2.243 -0.674 5.087 1.00 2.92 C ATOM 0 H TRP A 21 -0.007 5.684 5.380 1.00 0.46 H new ATOM 0 HA TRP A 21 -2.394 4.825 4.056 1.00 0.45 H new ATOM 0 HB2 TRP A 21 -0.953 3.047 3.255 1.00 0.58 H new ATOM 0 HB3 TRP A 21 0.000 4.518 3.253 1.00 0.58 H new ATOM 0 HD1 TRP A 21 1.156 4.725 6.100 1.00 1.72 H new ATOM 0 HE1 TRP A 21 2.719 2.954 7.131 1.00 1.93 H new ATOM 0 HE3 TRP A 21 -0.092 0.792 3.093 1.00 2.36 H new ATOM 0 HZ2 TRP A 21 3.329 0.250 6.677 1.00 2.22 H new ATOM 0 HZ3 TRP A 21 1.038 -1.364 3.449 1.00 3.15 H new ATOM 0 HH2 TRP A 21 2.720 -1.633 5.224 1.00 2.92 H new ATOM 297 N LYS A 22 -2.996 2.668 5.238 1.00 0.41 N ATOM 298 CA LYS A 22 -3.597 1.628 6.035 1.00 0.43 C ATOM 299 C LYS A 22 -3.353 0.291 5.390 1.00 0.46 C ATOM 300 O LYS A 22 -2.874 0.199 4.254 1.00 0.50 O ATOM 301 CB LYS A 22 -5.097 1.829 6.167 1.00 0.50 C ATOM 302 CG LYS A 22 -5.467 3.010 7.029 1.00 0.82 C ATOM 303 CD LYS A 22 -5.149 2.720 8.483 1.00 0.86 C ATOM 304 CE LYS A 22 -6.108 1.700 9.065 1.00 1.54 C ATOM 305 NZ LYS A 22 -6.046 1.658 10.548 1.00 2.06 N ATOM 0 H LYS A 22 -3.294 2.667 4.262 1.00 0.41 H new ATOM 0 HA LYS A 22 -3.145 1.667 7.026 1.00 0.43 H new ATOM 0 HB2 LYS A 22 -5.527 1.963 5.175 1.00 0.50 H new ATOM 0 HB3 LYS A 22 -5.542 0.927 6.588 1.00 0.50 H new ATOM 0 HG2 LYS A 22 -4.922 3.894 6.700 1.00 0.82 H new ATOM 0 HG3 LYS A 22 -6.529 3.231 6.919 1.00 0.82 H new ATOM 0 HD2 LYS A 22 -4.127 2.350 8.567 1.00 0.86 H new ATOM 0 HD3 LYS A 22 -5.203 3.643 9.060 1.00 0.86 H new ATOM 0 HE2 LYS A 22 -7.124 1.939 8.752 1.00 1.54 H new ATOM 0 HE3 LYS A 22 -5.874 0.713 8.665 1.00 1.54 H new ATOM 0 HZ1 LYS A 22 -6.717 0.948 10.904 1.00 2.06 H new ATOM 0 HZ2 LYS A 22 -5.083 1.405 10.848 1.00 2.06 H new ATOM 0 HZ3 LYS A 22 -6.294 2.592 10.932 1.00 2.06 H new ATOM 319 N THR A 23 -3.711 -0.735 6.111 1.00 0.52 N ATOM 320 CA THR A 23 -3.655 -2.078 5.597 1.00 0.59 C ATOM 321 C THR A 23 -5.024 -2.714 5.693 1.00 0.61 C ATOM 322 O THR A 23 -5.650 -2.729 6.754 1.00 0.75 O ATOM 323 CB THR A 23 -2.615 -2.934 6.339 1.00 0.73 C ATOM 324 OG1 THR A 23 -2.759 -2.796 7.757 1.00 0.84 O ATOM 325 CG2 THR A 23 -1.223 -2.528 5.923 1.00 0.79 C ATOM 0 H THR A 23 -4.050 -0.666 7.071 1.00 0.52 H new ATOM 0 HA THR A 23 -3.346 -2.027 4.553 1.00 0.59 H new ATOM 0 HB THR A 23 -2.780 -3.979 6.076 1.00 0.73 H new ATOM 0 HG1 THR A 23 -3.701 -2.641 7.977 1.00 0.84 H new ATOM 0 HG21 THR A 23 -0.492 -3.139 6.453 1.00 0.79 H new ATOM 0 HG22 THR A 23 -1.107 -2.674 4.849 1.00 0.79 H new ATOM 0 HG23 THR A 23 -1.062 -1.478 6.166 1.00 0.79 H new ATOM 333 N ALA A 24 -5.491 -3.225 4.580 1.00 0.56 N ATOM 334 CA ALA A 24 -6.803 -3.824 4.523 1.00 0.58 C ATOM 335 C ALA A 24 -6.767 -5.064 3.670 1.00 0.50 C ATOM 336 O ALA A 24 -5.827 -5.275 2.907 1.00 0.49 O ATOM 337 CB ALA A 24 -7.832 -2.853 3.978 1.00 0.67 C ATOM 0 H ALA A 24 -4.980 -3.238 3.697 1.00 0.56 H new ATOM 0 HA ALA A 24 -7.094 -4.090 5.539 1.00 0.58 H new ATOM 0 HB1 ALA A 24 -8.809 -3.336 3.949 1.00 0.67 H new ATOM 0 HB2 ALA A 24 -7.881 -1.975 4.622 1.00 0.67 H new ATOM 0 HB3 ALA A 24 -7.547 -2.549 2.971 1.00 0.67 H new ATOM 343 N ARG A 25 -7.792 -5.864 3.785 1.00 0.51 N ATOM 344 CA ARG A 25 -7.830 -7.138 3.110 1.00 0.49 C ATOM 345 C ARG A 25 -9.121 -7.283 2.346 1.00 0.62 C ATOM 346 O ARG A 25 -10.186 -6.844 2.787 1.00 0.79 O ATOM 347 CB ARG A 25 -7.629 -8.266 4.120 1.00 0.56 C ATOM 348 CG ARG A 25 -8.309 -9.583 3.783 1.00 1.21 C ATOM 349 CD ARG A 25 -7.891 -10.664 4.753 1.00 1.29 C ATOM 350 NE ARG A 25 -6.503 -11.077 4.535 1.00 1.90 N ATOM 351 CZ ARG A 25 -5.733 -11.654 5.459 1.00 2.36 C ATOM 352 NH1 ARG A 25 -6.207 -11.897 6.674 1.00 2.40 N ATOM 353 NH2 ARG A 25 -4.488 -11.999 5.156 1.00 3.31 N ATOM 0 H ARG A 25 -8.619 -5.656 4.344 1.00 0.51 H new ATOM 0 HA ARG A 25 -7.017 -7.195 2.386 1.00 0.49 H new ATOM 0 HB2 ARG A 25 -6.559 -8.447 4.226 1.00 0.56 H new ATOM 0 HB3 ARG A 25 -7.993 -7.929 5.091 1.00 0.56 H new ATOM 0 HG2 ARG A 25 -9.391 -9.458 3.815 1.00 1.21 H new ATOM 0 HG3 ARG A 25 -8.052 -9.881 2.766 1.00 1.21 H new ATOM 0 HD2 ARG A 25 -8.007 -10.302 5.774 1.00 1.29 H new ATOM 0 HD3 ARG A 25 -8.549 -11.526 4.644 1.00 1.29 H new ATOM 0 HE ARG A 25 -6.097 -10.912 3.614 1.00 1.90 H new ATOM 0 HH11 ARG A 25 -7.167 -11.642 6.907 1.00 2.40 H new ATOM 0 HH12 ARG A 25 -5.612 -12.339 7.375 1.00 2.40 H new ATOM 0 HH21 ARG A 25 -4.123 -11.823 4.220 1.00 3.31 H new ATOM 0 HH22 ARG A 25 -3.896 -12.440 5.859 1.00 3.31 H new ATOM 367 N ASP A 26 -8.998 -7.877 1.194 1.00 0.64 N ATOM 368 CA ASP A 26 -10.100 -7.987 0.261 1.00 0.81 C ATOM 369 C ASP A 26 -10.857 -9.272 0.491 1.00 0.82 C ATOM 370 O ASP A 26 -10.356 -10.174 1.168 1.00 0.76 O ATOM 371 CB ASP A 26 -9.600 -7.902 -1.185 1.00 0.94 C ATOM 372 CG ASP A 26 -9.197 -6.494 -1.587 1.00 1.37 C ATOM 373 OD1 ASP A 26 -8.603 -5.771 -0.758 1.00 1.65 O ATOM 374 OD2 ASP A 26 -9.475 -6.106 -2.741 1.00 1.94 O ATOM 0 H ASP A 26 -8.131 -8.303 0.867 1.00 0.64 H new ATOM 0 HA ASP A 26 -10.779 -7.152 0.431 1.00 0.81 H new ATOM 0 HB2 ASP A 26 -8.747 -8.569 -1.309 1.00 0.94 H new ATOM 0 HB3 ASP A 26 -10.382 -8.257 -1.856 1.00 0.94 H new ATOM 379 N PRO A 27 -12.075 -9.364 -0.061 1.00 0.99 N ATOM 380 CA PRO A 27 -12.976 -10.493 0.120 1.00 1.11 C ATOM 381 C PRO A 27 -12.283 -11.855 0.119 1.00 1.08 C ATOM 382 O PRO A 27 -12.586 -12.711 0.953 1.00 1.23 O ATOM 383 CB PRO A 27 -13.925 -10.373 -1.084 1.00 1.27 C ATOM 384 CG PRO A 27 -13.399 -9.250 -1.898 1.00 1.30 C ATOM 385 CD PRO A 27 -12.701 -8.371 -0.923 1.00 1.17 C ATOM 0 HA PRO A 27 -13.464 -10.453 1.094 1.00 1.11 H new ATOM 0 HB2 PRO A 27 -13.946 -11.298 -1.660 1.00 1.27 H new ATOM 0 HB3 PRO A 27 -14.947 -10.177 -0.759 1.00 1.27 H new ATOM 0 HG2 PRO A 27 -12.716 -9.606 -2.669 1.00 1.30 H new ATOM 0 HG3 PRO A 27 -14.204 -8.718 -2.405 1.00 1.30 H new ATOM 0 HD2 PRO A 27 -11.970 -7.720 -1.403 1.00 1.17 H new ATOM 0 HD3 PRO A 27 -13.392 -7.727 -0.378 1.00 1.17 H new ATOM 393 N GLU A 28 -11.320 -12.040 -0.777 1.00 1.03 N ATOM 394 CA GLU A 28 -10.714 -13.348 -0.961 1.00 1.17 C ATOM 395 C GLU A 28 -9.466 -13.527 -0.092 1.00 1.11 C ATOM 396 O GLU A 28 -8.432 -14.017 -0.551 1.00 1.20 O ATOM 397 CB GLU A 28 -10.392 -13.558 -2.434 1.00 1.33 C ATOM 398 CG GLU A 28 -11.628 -13.431 -3.300 1.00 1.49 C ATOM 399 CD GLU A 28 -12.586 -14.596 -3.159 1.00 2.05 C ATOM 400 OE1 GLU A 28 -13.136 -14.785 -2.053 1.00 2.81 O ATOM 401 OE2 GLU A 28 -12.777 -15.341 -4.141 1.00 2.22 O ATOM 0 H GLU A 28 -10.947 -11.307 -1.381 1.00 1.03 H new ATOM 0 HA GLU A 28 -11.429 -14.105 -0.640 1.00 1.17 H new ATOM 0 HB2 GLU A 28 -9.648 -12.827 -2.752 1.00 1.33 H new ATOM 0 HB3 GLU A 28 -9.950 -14.545 -2.573 1.00 1.33 H new ATOM 0 HG2 GLU A 28 -12.149 -12.509 -3.043 1.00 1.49 H new ATOM 0 HG3 GLU A 28 -11.324 -13.345 -4.343 1.00 1.49 H new ATOM 408 N GLY A 29 -9.591 -13.115 1.169 1.00 1.05 N ATOM 409 CA GLY A 29 -8.602 -13.421 2.201 1.00 1.11 C ATOM 410 C GLY A 29 -7.193 -12.912 1.924 1.00 0.98 C ATOM 411 O GLY A 29 -6.247 -13.321 2.594 1.00 1.12 O ATOM 0 H GLY A 29 -10.379 -12.561 1.503 1.00 1.05 H new ATOM 0 HA2 GLY A 29 -8.944 -12.998 3.146 1.00 1.11 H new ATOM 0 HA3 GLY A 29 -8.561 -14.502 2.332 1.00 1.11 H new ATOM 415 N LYS A 30 -7.039 -12.026 0.955 1.00 0.81 N ATOM 416 CA LYS A 30 -5.728 -11.463 0.653 1.00 0.80 C ATOM 417 C LYS A 30 -5.565 -10.095 1.311 1.00 0.59 C ATOM 418 O LYS A 30 -6.495 -9.292 1.320 1.00 0.51 O ATOM 419 CB LYS A 30 -5.523 -11.372 -0.861 1.00 0.98 C ATOM 420 CG LYS A 30 -5.591 -12.717 -1.575 1.00 1.63 C ATOM 421 CD LYS A 30 -4.556 -13.694 -1.029 1.00 2.29 C ATOM 422 CE LYS A 30 -4.554 -15.014 -1.791 1.00 3.20 C ATOM 423 NZ LYS A 30 -5.868 -15.704 -1.734 1.00 3.71 N ATOM 0 H LYS A 30 -7.797 -11.681 0.366 1.00 0.81 H new ATOM 0 HA LYS A 30 -4.964 -12.124 1.061 1.00 0.80 H new ATOM 0 HB2 LYS A 30 -6.280 -10.710 -1.281 1.00 0.98 H new ATOM 0 HB3 LYS A 30 -4.554 -10.915 -1.060 1.00 0.98 H new ATOM 0 HG2 LYS A 30 -6.589 -13.141 -1.460 1.00 1.63 H new ATOM 0 HG3 LYS A 30 -5.428 -12.572 -2.643 1.00 1.63 H new ATOM 0 HD2 LYS A 30 -3.566 -13.242 -1.086 1.00 2.29 H new ATOM 0 HD3 LYS A 30 -4.759 -13.885 0.025 1.00 2.29 H new ATOM 0 HE2 LYS A 30 -4.289 -14.829 -2.832 1.00 3.20 H new ATOM 0 HE3 LYS A 30 -3.786 -15.667 -1.378 1.00 3.20 H new ATOM 0 HZ1 LYS A 30 -5.724 -16.707 -1.498 1.00 3.71 H new ATOM 0 HZ2 LYS A 30 -6.462 -15.259 -1.006 1.00 3.71 H new ATOM 0 HZ3 LYS A 30 -6.339 -15.630 -2.658 1.00 3.71 H new ATOM 437 N ILE A 31 -4.378 -9.833 1.846 1.00 0.64 N ATOM 438 CA ILE A 31 -4.105 -8.590 2.566 1.00 0.56 C ATOM 439 C ILE A 31 -3.298 -7.643 1.672 1.00 0.56 C ATOM 440 O ILE A 31 -2.380 -8.075 0.970 1.00 0.69 O ATOM 441 CB ILE A 31 -3.325 -8.845 3.879 1.00 0.69 C ATOM 442 CG1 ILE A 31 -3.152 -7.559 4.676 1.00 0.72 C ATOM 443 CG2 ILE A 31 -1.962 -9.426 3.598 1.00 0.85 C ATOM 444 CD1 ILE A 31 -4.441 -6.939 5.137 1.00 0.85 C ATOM 0 H ILE A 31 -3.582 -10.469 1.795 1.00 0.64 H new ATOM 0 HA ILE A 31 -5.063 -8.140 2.825 1.00 0.56 H new ATOM 0 HB ILE A 31 -3.911 -9.556 4.461 1.00 0.69 H new ATOM 0 HG12 ILE A 31 -2.530 -7.766 5.547 1.00 0.72 H new ATOM 0 HG13 ILE A 31 -2.613 -6.836 4.064 1.00 0.72 H new ATOM 0 HG21 ILE A 31 -1.437 -9.594 4.538 1.00 0.85 H new ATOM 0 HG22 ILE A 31 -2.072 -10.373 3.069 1.00 0.85 H new ATOM 0 HG23 ILE A 31 -1.390 -8.731 2.983 1.00 0.85 H new ATOM 0 HD11 ILE A 31 -4.227 -6.028 5.696 1.00 0.85 H new ATOM 0 HD12 ILE A 31 -5.058 -6.697 4.272 1.00 0.85 H new ATOM 0 HD13 ILE A 31 -4.974 -7.642 5.778 1.00 0.85 H new ATOM 456 N TYR A 32 -3.648 -6.364 1.683 1.00 0.47 N ATOM 457 CA TYR A 32 -3.076 -5.402 0.740 1.00 0.49 C ATOM 458 C TYR A 32 -2.787 -4.056 1.409 1.00 0.42 C ATOM 459 O TYR A 32 -3.051 -3.864 2.600 1.00 0.42 O ATOM 460 CB TYR A 32 -4.029 -5.197 -0.438 1.00 0.59 C ATOM 461 CG TYR A 32 -4.236 -6.431 -1.289 1.00 0.99 C ATOM 462 CD1 TYR A 32 -3.149 -7.117 -1.821 1.00 2.11 C ATOM 463 CD2 TYR A 32 -5.510 -6.909 -1.563 1.00 0.90 C ATOM 464 CE1 TYR A 32 -3.327 -8.236 -2.610 1.00 3.06 C ATOM 465 CE2 TYR A 32 -5.697 -8.030 -2.351 1.00 1.77 C ATOM 466 CZ TYR A 32 -4.601 -8.692 -2.868 1.00 2.85 C ATOM 467 OH TYR A 32 -4.781 -9.812 -3.654 1.00 3.83 O ATOM 0 H TYR A 32 -4.325 -5.965 2.333 1.00 0.47 H new ATOM 0 HA TYR A 32 -2.130 -5.810 0.384 1.00 0.49 H new ATOM 0 HB2 TYR A 32 -4.995 -4.866 -0.056 1.00 0.59 H new ATOM 0 HB3 TYR A 32 -3.643 -4.395 -1.068 1.00 0.59 H new ATOM 0 HD1 TYR A 32 -2.148 -6.768 -1.613 1.00 2.11 H new ATOM 0 HD2 TYR A 32 -6.369 -6.397 -1.154 1.00 0.90 H new ATOM 0 HE1 TYR A 32 -2.472 -8.751 -3.023 1.00 3.06 H new ATOM 0 HE2 TYR A 32 -6.695 -8.386 -2.561 1.00 1.77 H new ATOM 0 HH TYR A 32 -5.739 -10.002 -3.738 1.00 3.83 H new ATOM 477 N TYR A 33 -2.260 -3.122 0.617 1.00 0.47 N ATOM 478 CA TYR A 33 -1.819 -1.824 1.112 1.00 0.46 C ATOM 479 C TYR A 33 -2.583 -0.694 0.431 1.00 0.41 C ATOM 480 O TYR A 33 -2.692 -0.669 -0.793 1.00 0.49 O ATOM 481 CB TYR A 33 -0.337 -1.658 0.812 1.00 0.63 C ATOM 482 CG TYR A 33 0.546 -2.736 1.413 1.00 0.60 C ATOM 483 CD1 TYR A 33 0.295 -3.234 2.686 1.00 0.80 C ATOM 484 CD2 TYR A 33 1.632 -3.247 0.715 1.00 0.77 C ATOM 485 CE1 TYR A 33 1.096 -4.210 3.242 1.00 0.94 C ATOM 486 CE2 TYR A 33 2.437 -4.226 1.265 1.00 0.89 C ATOM 487 CZ TYR A 33 2.162 -4.721 2.500 1.00 0.90 C ATOM 488 OH TYR A 33 2.963 -5.674 3.085 1.00 1.13 O ATOM 0 H TYR A 33 -2.128 -3.247 -0.387 1.00 0.47 H new ATOM 0 HA TYR A 33 -2.005 -1.780 2.185 1.00 0.46 H new ATOM 0 HB2 TYR A 33 -0.196 -1.650 -0.269 1.00 0.63 H new ATOM 0 HB3 TYR A 33 -0.009 -0.687 1.184 1.00 0.63 H new ATOM 0 HD1 TYR A 33 -0.542 -2.850 3.250 1.00 0.80 H new ATOM 0 HD2 TYR A 33 1.851 -2.873 -0.274 1.00 0.77 H new ATOM 0 HE1 TYR A 33 0.900 -4.574 4.240 1.00 0.94 H new ATOM 0 HE2 TYR A 33 3.287 -4.599 0.712 1.00 0.89 H new ATOM 0 HH TYR A 33 3.665 -5.942 2.456 1.00 1.13 H new ATOM 498 N TYR A 34 -3.076 0.265 1.211 1.00 0.37 N ATOM 499 CA TYR A 34 -3.897 1.342 0.660 1.00 0.38 C ATOM 500 C TYR A 34 -3.533 2.693 1.258 1.00 0.35 C ATOM 501 O TYR A 34 -3.413 2.838 2.471 1.00 0.43 O ATOM 502 CB TYR A 34 -5.385 1.036 0.869 1.00 0.56 C ATOM 503 CG TYR A 34 -5.820 -0.271 0.236 1.00 0.73 C ATOM 504 CD1 TYR A 34 -6.092 -0.363 -1.128 1.00 1.58 C ATOM 505 CD2 TYR A 34 -5.976 -1.411 1.008 1.00 1.02 C ATOM 506 CE1 TYR A 34 -6.504 -1.557 -1.695 1.00 2.24 C ATOM 507 CE2 TYR A 34 -6.389 -2.603 0.450 1.00 1.67 C ATOM 508 CZ TYR A 34 -6.588 -2.667 -0.955 1.00 2.19 C ATOM 509 OH TYR A 34 -7.075 -3.865 -1.440 1.00 2.97 O ATOM 0 H TYR A 34 -2.924 0.319 2.218 1.00 0.37 H new ATOM 0 HA TYR A 34 -3.697 1.399 -0.410 1.00 0.38 H new ATOM 0 HB2 TYR A 34 -5.596 1.003 1.938 1.00 0.56 H new ATOM 0 HB3 TYR A 34 -5.979 1.850 0.452 1.00 0.56 H new ATOM 0 HD1 TYR A 34 -5.980 0.511 -1.752 1.00 1.58 H new ATOM 0 HD2 TYR A 34 -5.770 -1.365 2.067 1.00 1.02 H new ATOM 0 HE1 TYR A 34 -6.760 -1.592 -2.744 1.00 2.24 H new ATOM 0 HE2 TYR A 34 -6.558 -3.471 1.070 1.00 1.67 H new ATOM 0 HH TYR A 34 -7.819 -4.167 -0.878 1.00 2.97 H new ATOM 519 N HIS A 35 -3.358 3.682 0.385 1.00 0.35 N ATOM 520 CA HIS A 35 -2.927 5.001 0.781 1.00 0.39 C ATOM 521 C HIS A 35 -4.089 5.966 0.631 1.00 0.39 C ATOM 522 O HIS A 35 -4.662 6.085 -0.447 1.00 0.45 O ATOM 523 CB HIS A 35 -1.764 5.438 -0.108 1.00 0.47 C ATOM 524 CG HIS A 35 -0.642 4.438 -0.208 1.00 1.20 C ATOM 525 ND1 HIS A 35 -0.784 3.209 -0.818 1.00 2.03 N ATOM 526 CD2 HIS A 35 0.647 4.499 0.201 1.00 1.94 C ATOM 527 CE1 HIS A 35 0.362 2.562 -0.779 1.00 2.59 C ATOM 528 NE2 HIS A 35 1.251 3.319 -0.168 1.00 2.50 N ATOM 0 H HIS A 35 -3.514 3.581 -0.618 1.00 0.35 H new ATOM 0 HA HIS A 35 -2.597 4.993 1.820 1.00 0.39 H new ATOM 0 HB2 HIS A 35 -2.145 5.639 -1.109 1.00 0.47 H new ATOM 0 HB3 HIS A 35 -1.364 6.377 0.275 1.00 0.47 H new ATOM 0 HD1 HIS A 35 -1.645 2.856 -1.235 1.00 2.03 H new ATOM 0 HD2 HIS A 35 1.115 5.322 0.721 1.00 1.94 H new ATOM 0 HE1 HIS A 35 0.543 1.576 -1.181 1.00 2.59 H new ATOM 537 N VAL A 36 -4.420 6.654 1.707 1.00 0.40 N ATOM 538 CA VAL A 36 -5.665 7.398 1.781 1.00 0.47 C ATOM 539 C VAL A 36 -5.589 8.823 1.206 1.00 0.54 C ATOM 540 O VAL A 36 -6.492 9.236 0.486 1.00 0.62 O ATOM 541 CB VAL A 36 -6.102 7.451 3.250 1.00 0.53 C ATOM 542 CG1 VAL A 36 -6.618 6.092 3.694 1.00 0.59 C ATOM 543 CG2 VAL A 36 -4.924 7.864 4.115 1.00 0.54 C ATOM 0 H VAL A 36 -3.842 6.714 2.545 1.00 0.40 H new ATOM 0 HA VAL A 36 -6.391 6.875 1.159 1.00 0.47 H new ATOM 0 HB VAL A 36 -6.904 8.181 3.357 1.00 0.53 H new ATOM 0 HG11 VAL A 36 -6.925 6.143 4.739 1.00 0.59 H new ATOM 0 HG12 VAL A 36 -7.471 5.808 3.078 1.00 0.59 H new ATOM 0 HG13 VAL A 36 -5.828 5.349 3.584 1.00 0.59 H new ATOM 0 HG21 VAL A 36 -5.235 7.902 5.159 1.00 0.54 H new ATOM 0 HG22 VAL A 36 -4.118 7.139 4.002 1.00 0.54 H new ATOM 0 HG23 VAL A 36 -4.573 8.848 3.805 1.00 0.54 H new ATOM 553 N ILE A 37 -4.520 9.564 1.486 1.00 0.57 N ATOM 554 CA ILE A 37 -4.363 10.890 0.892 1.00 0.67 C ATOM 555 C ILE A 37 -4.067 10.785 -0.588 1.00 0.61 C ATOM 556 O ILE A 37 -4.751 11.366 -1.430 1.00 0.68 O ATOM 557 CB ILE A 37 -3.263 11.736 1.577 1.00 0.80 C ATOM 558 CG1 ILE A 37 -3.824 12.322 2.859 1.00 0.96 C ATOM 559 CG2 ILE A 37 -2.761 12.851 0.660 1.00 0.87 C ATOM 560 CD1 ILE A 37 -3.828 11.368 4.015 1.00 0.94 C ATOM 0 H ILE A 37 -3.763 9.278 2.107 1.00 0.57 H new ATOM 0 HA ILE A 37 -5.313 11.401 1.046 1.00 0.67 H new ATOM 0 HB ILE A 37 -2.412 11.092 1.800 1.00 0.80 H new ATOM 0 HG12 ILE A 37 -3.241 13.202 3.130 1.00 0.96 H new ATOM 0 HG13 ILE A 37 -4.844 12.659 2.676 1.00 0.96 H new ATOM 0 HG21 ILE A 37 -1.990 13.425 1.174 1.00 0.87 H new ATOM 0 HG22 ILE A 37 -2.345 12.415 -0.248 1.00 0.87 H new ATOM 0 HG23 ILE A 37 -3.590 13.509 0.400 1.00 0.87 H new ATOM 0 HD11 ILE A 37 -4.244 11.862 4.893 1.00 0.94 H new ATOM 0 HD12 ILE A 37 -4.436 10.498 3.767 1.00 0.94 H new ATOM 0 HD13 ILE A 37 -2.807 11.049 4.227 1.00 0.94 H new ATOM 572 N THR A 38 -3.047 10.013 -0.880 1.00 0.54 N ATOM 573 CA THR A 38 -2.521 9.899 -2.222 1.00 0.53 C ATOM 574 C THR A 38 -3.391 9.025 -3.121 1.00 0.47 C ATOM 575 O THR A 38 -3.263 9.062 -4.344 1.00 0.51 O ATOM 576 CB THR A 38 -1.089 9.352 -2.188 1.00 0.56 C ATOM 577 OG1 THR A 38 -1.000 8.237 -1.289 1.00 0.53 O ATOM 578 CG2 THR A 38 -0.129 10.433 -1.741 1.00 0.68 C ATOM 0 H THR A 38 -2.556 9.443 -0.191 1.00 0.54 H new ATOM 0 HA THR A 38 -2.521 10.902 -2.648 1.00 0.53 H new ATOM 0 HB THR A 38 -0.824 9.023 -3.193 1.00 0.56 H new ATOM 0 HG1 THR A 38 -0.077 7.907 -1.267 1.00 0.53 H new ATOM 0 HG21 THR A 38 0.885 10.033 -1.720 1.00 0.68 H new ATOM 0 HG22 THR A 38 -0.175 11.271 -2.437 1.00 0.68 H new ATOM 0 HG23 THR A 38 -0.405 10.775 -0.743 1.00 0.68 H new ATOM 586 N ARG A 39 -4.265 8.229 -2.492 1.00 0.42 N ATOM 587 CA ARG A 39 -5.175 7.339 -3.212 1.00 0.41 C ATOM 588 C ARG A 39 -4.397 6.266 -3.963 1.00 0.35 C ATOM 589 O ARG A 39 -4.649 6.012 -5.140 1.00 0.40 O ATOM 590 CB ARG A 39 -6.053 8.121 -4.192 1.00 0.53 C ATOM 591 CG ARG A 39 -7.510 8.199 -3.813 1.00 0.83 C ATOM 592 CD ARG A 39 -7.706 9.232 -2.742 1.00 1.37 C ATOM 593 NE ARG A 39 -9.073 9.232 -2.218 1.00 2.08 N ATOM 594 CZ ARG A 39 -9.487 9.980 -1.194 1.00 2.85 C ATOM 595 NH1 ARG A 39 -8.625 10.730 -0.518 1.00 3.22 N ATOM 596 NH2 ARG A 39 -10.762 9.962 -0.838 1.00 3.62 N ATOM 0 H ARG A 39 -4.359 8.186 -1.477 1.00 0.42 H new ATOM 0 HA ARG A 39 -5.819 6.861 -2.474 1.00 0.41 H new ATOM 0 HB2 ARG A 39 -5.661 9.134 -4.281 1.00 0.53 H new ATOM 0 HB3 ARG A 39 -5.973 7.661 -5.177 1.00 0.53 H new ATOM 0 HG2 ARG A 39 -8.109 8.452 -4.688 1.00 0.83 H new ATOM 0 HG3 ARG A 39 -7.855 7.227 -3.460 1.00 0.83 H new ATOM 0 HD2 ARG A 39 -7.006 9.046 -1.927 1.00 1.37 H new ATOM 0 HD3 ARG A 39 -7.472 10.218 -3.143 1.00 1.37 H new ATOM 0 HE ARG A 39 -9.754 8.619 -2.666 1.00 2.08 H new ATOM 0 HH11 ARG A 39 -7.639 10.737 -0.781 1.00 3.22 H new ATOM 0 HH12 ARG A 39 -8.948 11.300 0.264 1.00 3.22 H new ATOM 0 HH21 ARG A 39 -11.425 9.377 -1.346 1.00 3.62 H new ATOM 0 HH22 ARG A 39 -11.081 10.533 -0.055 1.00 3.62 H new ATOM 610 N GLN A 40 -3.470 5.616 -3.274 1.00 0.30 N ATOM 611 CA GLN A 40 -2.619 4.633 -3.898 1.00 0.31 C ATOM 612 C GLN A 40 -2.876 3.273 -3.286 1.00 0.29 C ATOM 613 O GLN A 40 -3.436 3.165 -2.197 1.00 0.29 O ATOM 614 CB GLN A 40 -1.167 5.000 -3.670 1.00 0.37 C ATOM 615 CG GLN A 40 -0.800 6.400 -4.084 1.00 0.43 C ATOM 616 CD GLN A 40 0.587 6.781 -3.640 1.00 0.54 C ATOM 617 OE1 GLN A 40 1.064 6.325 -2.599 1.00 0.73 O ATOM 618 NE2 GLN A 40 1.233 7.629 -4.414 1.00 0.71 N ATOM 0 H GLN A 40 -3.294 5.758 -2.279 1.00 0.30 H new ATOM 0 HA GLN A 40 -2.834 4.606 -4.966 1.00 0.31 H new ATOM 0 HB2 GLN A 40 -0.937 4.876 -2.612 1.00 0.37 H new ATOM 0 HB3 GLN A 40 -0.538 4.297 -4.217 1.00 0.37 H new ATOM 0 HG2 GLN A 40 -0.869 6.486 -5.168 1.00 0.43 H new ATOM 0 HG3 GLN A 40 -1.520 7.102 -3.663 1.00 0.43 H new ATOM 0 HE21 GLN A 40 0.794 7.978 -5.266 1.00 0.71 H new ATOM 0 HE22 GLN A 40 2.172 7.937 -4.161 1.00 0.71 H new ATOM 627 N THR A 41 -2.443 2.244 -3.970 1.00 0.34 N ATOM 628 CA THR A 41 -2.560 0.895 -3.473 1.00 0.35 C ATOM 629 C THR A 41 -1.424 0.058 -4.011 1.00 0.48 C ATOM 630 O THR A 41 -1.044 0.204 -5.172 1.00 0.62 O ATOM 631 CB THR A 41 -3.904 0.251 -3.856 1.00 0.39 C ATOM 632 OG1 THR A 41 -3.849 -1.172 -3.711 1.00 0.48 O ATOM 633 CG2 THR A 41 -4.279 0.625 -5.270 1.00 0.45 C ATOM 0 H THR A 41 -2.000 2.317 -4.886 1.00 0.34 H new ATOM 0 HA THR A 41 -2.514 0.938 -2.385 1.00 0.35 H new ATOM 0 HB THR A 41 -4.670 0.630 -3.179 1.00 0.39 H new ATOM 0 HG1 THR A 41 -4.579 -1.470 -3.130 1.00 0.48 H new ATOM 0 HG21 THR A 41 -5.232 0.163 -5.528 1.00 0.45 H new ATOM 0 HG22 THR A 41 -4.368 1.709 -5.348 1.00 0.45 H new ATOM 0 HG23 THR A 41 -3.508 0.274 -5.956 1.00 0.45 H new ATOM 641 N GLN A 42 -0.857 -0.790 -3.177 1.00 0.51 N ATOM 642 CA GLN A 42 0.171 -1.694 -3.651 1.00 0.65 C ATOM 643 C GLN A 42 -0.070 -3.087 -3.105 1.00 0.67 C ATOM 644 O GLN A 42 -0.239 -3.280 -1.902 1.00 0.74 O ATOM 645 CB GLN A 42 1.561 -1.172 -3.267 1.00 0.90 C ATOM 646 CG GLN A 42 1.748 -0.929 -1.781 1.00 1.09 C ATOM 647 CD GLN A 42 2.978 -0.118 -1.471 1.00 1.70 C ATOM 648 OE1 GLN A 42 2.917 1.107 -1.400 1.00 2.55 O ATOM 649 NE2 GLN A 42 4.095 -0.781 -1.284 1.00 2.06 N ATOM 0 H GLN A 42 -1.085 -0.872 -2.186 1.00 0.51 H new ATOM 0 HA GLN A 42 0.127 -1.746 -4.739 1.00 0.65 H new ATOM 0 HB2 GLN A 42 2.311 -1.888 -3.603 1.00 0.90 H new ATOM 0 HB3 GLN A 42 1.747 -0.241 -3.802 1.00 0.90 H new ATOM 0 HG2 GLN A 42 0.871 -0.414 -1.389 1.00 1.09 H new ATOM 0 HG3 GLN A 42 1.812 -1.888 -1.266 1.00 1.09 H new ATOM 0 HE21 GLN A 42 4.102 -1.799 -1.352 1.00 2.06 H new ATOM 0 HE22 GLN A 42 4.957 -0.279 -1.070 1.00 2.06 H new ATOM 658 N TRP A 43 -0.142 -4.045 -4.008 1.00 0.77 N ATOM 659 CA TRP A 43 -0.322 -5.434 -3.636 1.00 0.94 C ATOM 660 C TRP A 43 1.029 -6.131 -3.571 1.00 1.09 C ATOM 661 O TRP A 43 1.293 -6.936 -2.679 1.00 1.28 O ATOM 662 CB TRP A 43 -1.238 -6.125 -4.651 1.00 1.10 C ATOM 663 CG TRP A 43 -2.484 -5.343 -4.956 1.00 1.93 C ATOM 664 CD1 TRP A 43 -3.365 -4.823 -4.051 1.00 2.71 C ATOM 665 CD2 TRP A 43 -2.987 -4.990 -6.250 1.00 2.83 C ATOM 666 NE1 TRP A 43 -4.384 -4.174 -4.699 1.00 3.66 N ATOM 667 CE2 TRP A 43 -4.176 -4.260 -6.051 1.00 3.72 C ATOM 668 CE3 TRP A 43 -2.552 -5.220 -7.559 1.00 3.43 C ATOM 669 CZ2 TRP A 43 -4.928 -3.758 -7.105 1.00 4.80 C ATOM 670 CZ3 TRP A 43 -3.303 -4.720 -8.606 1.00 4.59 C ATOM 671 CH2 TRP A 43 -4.479 -3.997 -8.373 1.00 5.14 C ATOM 0 H TRP A 43 -0.078 -3.884 -5.013 1.00 0.77 H new ATOM 0 HA TRP A 43 -0.787 -5.489 -2.652 1.00 0.94 H new ATOM 0 HB2 TRP A 43 -0.685 -6.289 -5.576 1.00 1.10 H new ATOM 0 HB3 TRP A 43 -1.518 -7.106 -4.268 1.00 1.10 H new ATOM 0 HD1 TRP A 43 -3.272 -4.911 -2.979 1.00 2.71 H new ATOM 0 HE1 TRP A 43 -5.169 -3.704 -4.248 1.00 3.66 H new ATOM 0 HE3 TRP A 43 -1.647 -5.778 -7.748 1.00 3.43 H new ATOM 0 HZ2 TRP A 43 -5.835 -3.199 -6.929 1.00 4.80 H new ATOM 0 HZ3 TRP A 43 -2.977 -4.890 -9.621 1.00 4.59 H new ATOM 0 HH2 TRP A 43 -5.043 -3.620 -9.213 1.00 5.14 H new