USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=8 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 HD1:sc= -1.51! C(o=-1.7!,f=-10!) USER MOD Set 1.2: A 42 GLN : amide:sc= -0.178 K(o=-1.7,f=-4.4) USER MOD Set 2.1: A 38 THR OG1 : rot 168:sc= 1.1 USER MOD Set 2.2: A 40 GLN : amide:sc= -1.36! C(o=-0.26!,f=-1.4!) USER MOD Single : A 8 SER OG : rot 180:sc= -0.388 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -3.06! C(o=-3.1!,f=-3.8!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot -156:sc= 1.26 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= -0.0211 USER MOD Single : A 41 THR OG1 : rot 54:sc= 0.676 USER MOD ----------------------------------------------------------------- ATOM 33 N LEU A 4 -11.097 6.081 4.428 1.00 0.96 N ATOM 34 CA LEU A 4 -11.130 6.105 2.966 1.00 0.86 C ATOM 35 C LEU A 4 -10.999 4.707 2.363 1.00 0.82 C ATOM 36 O LEU A 4 -10.214 3.881 2.829 1.00 0.85 O ATOM 37 CB LEU A 4 -10.011 7.004 2.439 1.00 0.92 C ATOM 38 CG LEU A 4 -10.177 8.488 2.765 1.00 1.26 C ATOM 39 CD1 LEU A 4 -8.977 9.283 2.280 1.00 1.58 C ATOM 40 CD2 LEU A 4 -11.454 9.021 2.138 1.00 1.70 C ATOM 0 HA LEU A 4 -12.100 6.501 2.665 1.00 0.86 H new ATOM 0 HB2 LEU A 4 -9.062 6.659 2.851 1.00 0.92 H new ATOM 0 HB3 LEU A 4 -9.950 6.888 1.357 1.00 0.92 H new ATOM 0 HG LEU A 4 -10.243 8.599 3.847 1.00 1.26 H new ATOM 0 HD11 LEU A 4 -9.116 10.337 2.522 1.00 1.58 H new ATOM 0 HD12 LEU A 4 -8.075 8.915 2.768 1.00 1.58 H new ATOM 0 HD13 LEU A 4 -8.877 9.169 1.201 1.00 1.58 H new ATOM 0 HD21 LEU A 4 -11.562 10.079 2.377 1.00 1.70 H new ATOM 0 HD22 LEU A 4 -11.408 8.896 1.056 1.00 1.70 H new ATOM 0 HD23 LEU A 4 -12.309 8.471 2.531 1.00 1.70 H new ATOM 52 N PRO A 5 -11.787 4.450 1.303 1.00 0.84 N ATOM 53 CA PRO A 5 -11.871 3.143 0.634 1.00 0.88 C ATOM 54 C PRO A 5 -10.647 2.838 -0.226 1.00 0.82 C ATOM 55 O PRO A 5 -9.965 3.751 -0.702 1.00 0.76 O ATOM 56 CB PRO A 5 -13.116 3.270 -0.263 1.00 0.96 C ATOM 57 CG PRO A 5 -13.755 4.571 0.095 1.00 1.16 C ATOM 58 CD PRO A 5 -12.670 5.430 0.663 1.00 0.91 C ATOM 0 HA PRO A 5 -11.924 2.332 1.360 1.00 0.88 H new ATOM 0 HB2 PRO A 5 -12.840 3.249 -1.317 1.00 0.96 H new ATOM 0 HB3 PRO A 5 -13.803 2.440 -0.096 1.00 0.96 H new ATOM 0 HG2 PRO A 5 -14.202 5.039 -0.782 1.00 1.16 H new ATOM 0 HG3 PRO A 5 -14.555 4.425 0.821 1.00 1.16 H new ATOM 0 HD2 PRO A 5 -12.153 5.996 -0.112 1.00 0.91 H new ATOM 0 HD3 PRO A 5 -13.059 6.153 1.379 1.00 0.91 H new ATOM 66 N PRO A 6 -10.364 1.541 -0.451 1.00 0.86 N ATOM 67 CA PRO A 6 -9.196 1.100 -1.217 1.00 0.80 C ATOM 68 C PRO A 6 -9.295 1.428 -2.707 1.00 0.73 C ATOM 69 O PRO A 6 -10.363 1.333 -3.317 1.00 0.80 O ATOM 70 CB PRO A 6 -9.176 -0.425 -1.015 1.00 0.91 C ATOM 71 CG PRO A 6 -10.141 -0.698 0.090 1.00 1.16 C ATOM 72 CD PRO A 6 -11.154 0.403 0.032 1.00 0.99 C ATOM 0 HA PRO A 6 -8.293 1.606 -0.876 1.00 0.80 H new ATOM 0 HB2 PRO A 6 -9.468 -0.945 -1.927 1.00 0.91 H new ATOM 0 HB3 PRO A 6 -8.176 -0.773 -0.756 1.00 0.91 H new ATOM 0 HG2 PRO A 6 -10.615 -1.672 -0.037 1.00 1.16 H new ATOM 0 HG3 PRO A 6 -9.635 -0.713 1.055 1.00 1.16 H new ATOM 0 HD2 PRO A 6 -11.975 0.163 -0.644 1.00 0.99 H new ATOM 0 HD3 PRO A 6 -11.594 0.601 1.009 1.00 0.99 H new ATOM 80 N PRO A 7 -8.157 1.818 -3.288 1.00 0.63 N ATOM 81 CA PRO A 7 -7.991 2.121 -4.711 1.00 0.58 C ATOM 82 C PRO A 7 -7.691 0.884 -5.555 1.00 0.60 C ATOM 83 O PRO A 7 -7.277 -0.154 -5.033 1.00 0.64 O ATOM 84 CB PRO A 7 -6.764 3.051 -4.736 1.00 0.51 C ATOM 85 CG PRO A 7 -6.347 3.224 -3.312 1.00 0.54 C ATOM 86 CD PRO A 7 -6.905 2.046 -2.579 1.00 0.60 C ATOM 0 HA PRO A 7 -8.903 2.549 -5.128 1.00 0.58 H new ATOM 0 HB2 PRO A 7 -5.958 2.617 -5.328 1.00 0.51 H new ATOM 0 HB3 PRO A 7 -7.012 4.011 -5.189 1.00 0.51 H new ATOM 0 HG2 PRO A 7 -5.261 3.261 -3.224 1.00 0.54 H new ATOM 0 HG3 PRO A 7 -6.732 4.158 -2.902 1.00 0.54 H new ATOM 0 HD2 PRO A 7 -6.243 1.182 -2.630 1.00 0.60 H new ATOM 0 HD3 PRO A 7 -7.067 2.261 -1.523 1.00 0.60 H new ATOM 94 N SER A 8 -7.921 0.997 -6.857 1.00 0.63 N ATOM 95 CA SER A 8 -7.385 0.030 -7.801 1.00 0.67 C ATOM 96 C SER A 8 -5.978 0.511 -8.149 1.00 0.57 C ATOM 97 O SER A 8 -5.759 1.717 -8.281 1.00 0.50 O ATOM 98 CB SER A 8 -8.276 -0.039 -9.053 1.00 0.80 C ATOM 99 OG SER A 8 -7.796 -0.994 -9.987 1.00 1.57 O ATOM 0 H SER A 8 -8.472 1.744 -7.280 1.00 0.63 H new ATOM 0 HA SER A 8 -7.356 -0.975 -7.379 1.00 0.67 H new ATOM 0 HB2 SER A 8 -9.294 -0.295 -8.761 1.00 0.80 H new ATOM 0 HB3 SER A 8 -8.317 0.943 -9.525 1.00 0.80 H new ATOM 0 HG SER A 8 -8.387 -1.012 -10.769 1.00 1.57 H new ATOM 105 N PRO A 9 -4.997 -0.393 -8.300 1.00 0.62 N ATOM 106 CA PRO A 9 -3.593 0.011 -8.245 1.00 0.57 C ATOM 107 C PRO A 9 -3.065 0.686 -9.507 1.00 0.49 C ATOM 108 O PRO A 9 -3.342 0.267 -10.633 1.00 0.61 O ATOM 109 CB PRO A 9 -2.874 -1.319 -8.025 1.00 0.79 C ATOM 110 CG PRO A 9 -3.749 -2.334 -8.681 1.00 0.96 C ATOM 111 CD PRO A 9 -5.163 -1.842 -8.515 1.00 0.81 C ATOM 0 HA PRO A 9 -3.439 0.765 -7.473 1.00 0.57 H new ATOM 0 HB2 PRO A 9 -1.878 -1.309 -8.468 1.00 0.79 H new ATOM 0 HB3 PRO A 9 -2.749 -1.531 -6.963 1.00 0.79 H new ATOM 0 HG2 PRO A 9 -3.496 -2.442 -9.736 1.00 0.96 H new ATOM 0 HG3 PRO A 9 -3.621 -3.314 -8.220 1.00 0.96 H new ATOM 0 HD2 PRO A 9 -5.767 -2.051 -9.398 1.00 0.81 H new ATOM 0 HD3 PRO A 9 -5.658 -2.320 -7.670 1.00 0.81 H new ATOM 119 N PRO A 10 -2.309 1.773 -9.300 1.00 0.44 N ATOM 120 CA PRO A 10 -1.419 2.376 -10.286 1.00 0.52 C ATOM 121 C PRO A 10 -0.013 1.782 -10.204 1.00 0.51 C ATOM 122 O PRO A 10 0.384 1.260 -9.162 1.00 0.50 O ATOM 123 CB PRO A 10 -1.394 3.860 -9.882 1.00 0.67 C ATOM 124 CG PRO A 10 -2.143 3.959 -8.585 1.00 0.72 C ATOM 125 CD PRO A 10 -2.305 2.559 -8.070 1.00 0.56 C ATOM 0 HA PRO A 10 -1.755 2.208 -11.309 1.00 0.52 H new ATOM 0 HB2 PRO A 10 -0.370 4.214 -9.767 1.00 0.67 H new ATOM 0 HB3 PRO A 10 -1.861 4.479 -10.648 1.00 0.67 H new ATOM 0 HG2 PRO A 10 -1.597 4.573 -7.869 1.00 0.72 H new ATOM 0 HG3 PRO A 10 -3.114 4.431 -8.734 1.00 0.72 H new ATOM 0 HD2 PRO A 10 -1.488 2.273 -7.407 1.00 0.56 H new ATOM 0 HD3 PRO A 10 -3.230 2.437 -7.507 1.00 0.56 H new ATOM 133 N ALA A 11 0.740 1.862 -11.291 1.00 0.69 N ATOM 134 CA ALA A 11 2.141 1.449 -11.270 1.00 0.81 C ATOM 135 C ALA A 11 2.963 2.404 -10.400 1.00 0.71 C ATOM 136 O ALA A 11 3.927 2.006 -9.747 1.00 0.74 O ATOM 137 CB ALA A 11 2.702 1.399 -12.682 1.00 1.07 C ATOM 0 H ALA A 11 0.411 2.206 -12.193 1.00 0.69 H new ATOM 0 HA ALA A 11 2.202 0.449 -10.841 1.00 0.81 H new ATOM 0 HB1 ALA A 11 3.747 1.090 -12.648 1.00 1.07 H new ATOM 0 HB2 ALA A 11 2.131 0.685 -13.275 1.00 1.07 H new ATOM 0 HB3 ALA A 11 2.631 2.387 -13.137 1.00 1.07 H new ATOM 143 N ALA A 12 2.547 3.666 -10.397 1.00 0.69 N ATOM 144 CA ALA A 12 3.210 4.727 -9.639 1.00 0.69 C ATOM 145 C ALA A 12 3.088 4.519 -8.131 1.00 0.49 C ATOM 146 O ALA A 12 3.854 5.074 -7.358 1.00 0.53 O ATOM 147 CB ALA A 12 2.643 6.082 -10.033 1.00 0.87 C ATOM 0 H ALA A 12 1.734 3.986 -10.924 1.00 0.69 H new ATOM 0 HA ALA A 12 4.271 4.692 -9.885 1.00 0.69 H new ATOM 0 HB1 ALA A 12 3.143 6.865 -9.463 1.00 0.87 H new ATOM 0 HB2 ALA A 12 2.805 6.248 -11.098 1.00 0.87 H new ATOM 0 HB3 ALA A 12 1.574 6.105 -9.821 1.00 0.87 H new ATOM 153 N ALA A 13 2.131 3.693 -7.738 1.00 0.39 N ATOM 154 CA ALA A 13 1.712 3.554 -6.338 1.00 0.49 C ATOM 155 C ALA A 13 2.858 3.192 -5.390 1.00 0.62 C ATOM 156 O ALA A 13 2.823 3.552 -4.215 1.00 0.82 O ATOM 157 CB ALA A 13 0.617 2.511 -6.232 1.00 0.58 C ATOM 0 H ALA A 13 1.615 3.092 -8.381 1.00 0.39 H new ATOM 0 HA ALA A 13 1.345 4.532 -6.026 1.00 0.49 H new ATOM 0 HB1 ALA A 13 0.309 2.411 -5.191 1.00 0.58 H new ATOM 0 HB2 ALA A 13 -0.237 2.818 -6.835 1.00 0.58 H new ATOM 0 HB3 ALA A 13 0.991 1.553 -6.593 1.00 0.58 H new ATOM 163 N THR A 14 3.852 2.479 -5.896 1.00 0.64 N ATOM 164 CA THR A 14 4.931 1.954 -5.066 1.00 0.88 C ATOM 165 C THR A 14 5.905 3.056 -4.622 1.00 0.81 C ATOM 166 O THR A 14 6.593 2.893 -3.619 1.00 1.02 O ATOM 167 CB THR A 14 5.709 0.831 -5.799 1.00 1.09 C ATOM 168 OG1 THR A 14 6.744 0.302 -4.958 1.00 1.44 O ATOM 169 CG2 THR A 14 6.317 1.336 -7.099 1.00 1.05 C ATOM 0 H THR A 14 3.936 2.248 -6.886 1.00 0.64 H new ATOM 0 HA THR A 14 4.462 1.536 -4.175 1.00 0.88 H new ATOM 0 HB THR A 14 4.997 0.040 -6.034 1.00 1.09 H new ATOM 0 HG1 THR A 14 7.224 -0.406 -5.436 1.00 1.44 H new ATOM 0 HG21 THR A 14 6.856 0.524 -7.588 1.00 1.05 H new ATOM 0 HG22 THR A 14 5.525 1.694 -7.756 1.00 1.05 H new ATOM 0 HG23 THR A 14 7.007 2.152 -6.885 1.00 1.05 H new ATOM 177 N ILE A 15 5.974 4.148 -5.394 1.00 0.60 N ATOM 178 CA ILE A 15 6.938 5.231 -5.175 1.00 0.63 C ATOM 179 C ILE A 15 7.155 5.594 -3.683 1.00 0.74 C ATOM 180 O ILE A 15 8.208 5.295 -3.119 1.00 1.22 O ATOM 181 CB ILE A 15 6.530 6.486 -6.003 1.00 0.61 C ATOM 182 CG1 ILE A 15 7.599 7.563 -5.912 1.00 0.71 C ATOM 183 CG2 ILE A 15 5.170 7.044 -5.594 1.00 0.65 C ATOM 184 CD1 ILE A 15 8.890 7.142 -6.554 1.00 0.79 C ATOM 0 H ILE A 15 5.359 4.305 -6.192 1.00 0.60 H new ATOM 0 HA ILE A 15 7.902 4.859 -5.523 1.00 0.63 H new ATOM 0 HB ILE A 15 6.441 6.162 -7.040 1.00 0.61 H new ATOM 0 HG12 ILE A 15 7.237 8.472 -6.392 1.00 0.71 H new ATOM 0 HG13 ILE A 15 7.779 7.805 -4.865 1.00 0.71 H new ATOM 0 HG21 ILE A 15 4.937 7.917 -6.203 1.00 0.65 H new ATOM 0 HG22 ILE A 15 4.405 6.282 -5.743 1.00 0.65 H new ATOM 0 HG23 ILE A 15 5.196 7.332 -4.543 1.00 0.65 H new ATOM 0 HD11 ILE A 15 9.621 7.945 -6.462 1.00 0.79 H new ATOM 0 HD12 ILE A 15 9.269 6.249 -6.058 1.00 0.79 H new ATOM 0 HD13 ILE A 15 8.718 6.926 -7.609 1.00 0.79 H new ATOM 196 N VAL A 16 6.180 6.247 -3.059 1.00 0.91 N ATOM 197 CA VAL A 16 6.288 6.648 -1.660 1.00 1.01 C ATOM 198 C VAL A 16 5.041 6.248 -0.894 1.00 0.88 C ATOM 199 O VAL A 16 3.955 6.112 -1.462 1.00 0.96 O ATOM 200 CB VAL A 16 6.495 8.177 -1.532 1.00 1.34 C ATOM 201 CG1 VAL A 16 6.864 8.572 -0.108 1.00 1.47 C ATOM 202 CG2 VAL A 16 7.546 8.653 -2.519 1.00 1.56 C ATOM 0 H VAL A 16 5.301 6.511 -3.503 1.00 0.91 H new ATOM 0 HA VAL A 16 7.154 6.138 -1.238 1.00 1.01 H new ATOM 0 HB VAL A 16 5.551 8.666 -1.770 1.00 1.34 H new ATOM 0 HG11 VAL A 16 7.002 9.652 -0.054 1.00 1.47 H new ATOM 0 HG12 VAL A 16 6.065 8.274 0.571 1.00 1.47 H new ATOM 0 HG13 VAL A 16 7.790 8.073 0.180 1.00 1.47 H new ATOM 0 HG21 VAL A 16 7.680 9.730 -2.417 1.00 1.56 H new ATOM 0 HG22 VAL A 16 8.491 8.149 -2.316 1.00 1.56 H new ATOM 0 HG23 VAL A 16 7.223 8.423 -3.534 1.00 1.56 H new ATOM 212 N LEU A 17 5.206 6.069 0.398 1.00 0.81 N ATOM 213 CA LEU A 17 4.129 5.647 1.253 1.00 0.72 C ATOM 214 C LEU A 17 4.031 6.588 2.454 1.00 0.69 C ATOM 215 O LEU A 17 5.026 6.859 3.124 1.00 0.77 O ATOM 216 CB LEU A 17 4.402 4.188 1.651 1.00 0.81 C ATOM 217 CG LEU A 17 3.462 3.540 2.677 1.00 1.50 C ATOM 218 CD1 LEU A 17 3.631 2.036 2.628 1.00 1.79 C ATOM 219 CD2 LEU A 17 3.744 4.038 4.085 1.00 2.36 C ATOM 0 H LEU A 17 6.093 6.213 0.881 1.00 0.81 H new ATOM 0 HA LEU A 17 3.164 5.692 0.749 1.00 0.72 H new ATOM 0 HB2 LEU A 17 4.377 3.583 0.745 1.00 0.81 H new ATOM 0 HB3 LEU A 17 5.417 4.132 2.044 1.00 0.81 H new ATOM 0 HG LEU A 17 2.438 3.814 2.423 1.00 1.50 H new ATOM 0 HD11 LEU A 17 2.965 1.571 3.355 1.00 1.79 H new ATOM 0 HD12 LEU A 17 3.386 1.675 1.629 1.00 1.79 H new ATOM 0 HD13 LEU A 17 4.663 1.778 2.864 1.00 1.79 H new ATOM 0 HD21 LEU A 17 3.060 3.558 4.785 1.00 2.36 H new ATOM 0 HD22 LEU A 17 4.771 3.796 4.358 1.00 2.36 H new ATOM 0 HD23 LEU A 17 3.604 5.118 4.124 1.00 2.36 H new ATOM 231 N PRO A 18 2.828 7.118 2.712 1.00 0.71 N ATOM 232 CA PRO A 18 2.556 7.984 3.850 1.00 0.72 C ATOM 233 C PRO A 18 1.970 7.218 5.035 1.00 0.58 C ATOM 234 O PRO A 18 1.226 6.254 4.855 1.00 0.60 O ATOM 235 CB PRO A 18 1.521 8.947 3.269 1.00 0.92 C ATOM 236 CG PRO A 18 0.769 8.147 2.247 1.00 1.14 C ATOM 237 CD PRO A 18 1.631 6.959 1.878 1.00 0.91 C ATOM 0 HA PRO A 18 3.452 8.462 4.246 1.00 0.72 H new ATOM 0 HB2 PRO A 18 0.853 9.322 4.045 1.00 0.92 H new ATOM 0 HB3 PRO A 18 2.001 9.814 2.815 1.00 0.92 H new ATOM 0 HG2 PRO A 18 -0.189 7.816 2.648 1.00 1.14 H new ATOM 0 HG3 PRO A 18 0.554 8.753 1.367 1.00 1.14 H new ATOM 0 HD2 PRO A 18 1.123 6.017 2.084 1.00 0.91 H new ATOM 0 HD3 PRO A 18 1.880 6.961 0.817 1.00 0.91 H new ATOM 245 N PRO A 19 2.300 7.653 6.265 1.00 0.57 N ATOM 246 CA PRO A 19 1.852 7.012 7.515 1.00 0.60 C ATOM 247 C PRO A 19 0.335 6.930 7.652 1.00 0.57 C ATOM 248 O PRO A 19 -0.190 6.121 8.414 1.00 0.62 O ATOM 249 CB PRO A 19 2.401 7.951 8.571 1.00 0.75 C ATOM 250 CG PRO A 19 3.599 8.533 7.953 1.00 0.80 C ATOM 251 CD PRO A 19 3.180 8.798 6.548 1.00 0.67 C ATOM 0 HA PRO A 19 2.192 5.978 7.578 1.00 0.60 H new ATOM 0 HB2 PRO A 19 1.676 8.721 8.834 1.00 0.75 H new ATOM 0 HB3 PRO A 19 2.647 7.417 9.489 1.00 0.75 H new ATOM 0 HG2 PRO A 19 3.905 9.449 8.459 1.00 0.80 H new ATOM 0 HG3 PRO A 19 4.445 7.847 7.996 1.00 0.80 H new ATOM 0 HD2 PRO A 19 2.655 9.748 6.452 1.00 0.67 H new ATOM 0 HD3 PRO A 19 4.032 8.834 5.869 1.00 0.67 H new ATOM 259 N ASN A 20 -0.350 7.801 6.926 1.00 0.58 N ATOM 260 CA ASN A 20 -1.815 7.815 6.863 1.00 0.67 C ATOM 261 C ASN A 20 -2.379 6.545 6.234 1.00 0.59 C ATOM 262 O ASN A 20 -3.586 6.302 6.293 1.00 0.71 O ATOM 263 CB ASN A 20 -2.318 9.002 6.046 1.00 0.82 C ATOM 264 CG ASN A 20 -2.036 10.349 6.666 1.00 0.98 C ATOM 265 OD1 ASN A 20 -1.019 10.553 7.326 1.00 1.23 O ATOM 266 ND2 ASN A 20 -2.944 11.282 6.447 1.00 1.35 N ATOM 0 H ASN A 20 0.092 8.524 6.359 1.00 0.58 H new ATOM 0 HA ASN A 20 -2.157 7.889 7.895 1.00 0.67 H new ATOM 0 HB2 ASN A 20 -1.860 8.967 5.057 1.00 0.82 H new ATOM 0 HB3 ASN A 20 -3.394 8.899 5.903 1.00 0.82 H new ATOM 0 HD21 ASN A 20 -2.817 12.218 6.832 1.00 1.35 H new ATOM 0 HD22 ASN A 20 -3.773 11.067 5.893 1.00 1.35 H new ATOM 273 N TRP A 21 -1.522 5.749 5.617 1.00 0.46 N ATOM 274 CA TRP A 21 -1.972 4.640 4.811 1.00 0.45 C ATOM 275 C TRP A 21 -2.431 3.498 5.696 1.00 0.41 C ATOM 276 O TRP A 21 -2.082 3.414 6.875 1.00 0.49 O ATOM 277 CB TRP A 21 -0.843 4.170 3.874 1.00 0.58 C ATOM 278 CG TRP A 21 -0.144 2.907 4.309 1.00 0.82 C ATOM 279 CD1 TRP A 21 -0.213 1.691 3.694 1.00 1.72 C ATOM 280 CD2 TRP A 21 0.714 2.730 5.449 1.00 1.34 C ATOM 281 NE1 TRP A 21 0.547 0.772 4.373 1.00 1.93 N ATOM 282 CE2 TRP A 21 1.126 1.384 5.452 1.00 1.61 C ATOM 283 CE3 TRP A 21 1.177 3.574 6.461 1.00 2.36 C ATOM 284 CZ2 TRP A 21 1.972 0.865 6.428 1.00 2.22 C ATOM 285 CZ3 TRP A 21 2.017 3.059 7.431 1.00 3.15 C ATOM 286 CH2 TRP A 21 2.409 1.715 7.405 1.00 2.92 C ATOM 0 H TRP A 21 -0.509 5.855 5.663 1.00 0.46 H new ATOM 0 HA TRP A 21 -2.815 4.969 4.204 1.00 0.45 H new ATOM 0 HB2 TRP A 21 -1.258 4.014 2.878 1.00 0.58 H new ATOM 0 HB3 TRP A 21 -0.104 4.967 3.790 1.00 0.58 H new ATOM 0 HD1 TRP A 21 -0.784 1.482 2.801 1.00 1.72 H new ATOM 0 HE1 TRP A 21 0.662 -0.208 4.115 1.00 1.93 H new ATOM 0 HE3 TRP A 21 0.883 4.613 6.485 1.00 2.36 H new ATOM 0 HZ2 TRP A 21 2.272 -0.172 6.414 1.00 2.22 H new ATOM 0 HZ3 TRP A 21 2.376 3.703 8.220 1.00 3.15 H new ATOM 0 HH2 TRP A 21 3.071 1.342 8.173 1.00 2.92 H new ATOM 297 N LYS A 22 -3.234 2.643 5.117 1.00 0.41 N ATOM 298 CA LYS A 22 -3.736 1.473 5.806 1.00 0.43 C ATOM 299 C LYS A 22 -3.558 0.237 4.947 1.00 0.46 C ATOM 300 O LYS A 22 -3.194 0.321 3.768 1.00 0.50 O ATOM 301 CB LYS A 22 -5.204 1.625 6.155 1.00 0.50 C ATOM 302 CG LYS A 22 -5.469 2.705 7.166 1.00 0.82 C ATOM 303 CD LYS A 22 -4.963 2.278 8.526 1.00 0.86 C ATOM 304 CE LYS A 22 -5.118 3.389 9.511 1.00 1.54 C ATOM 305 NZ LYS A 22 -4.781 2.969 10.896 1.00 2.06 N ATOM 0 H LYS A 22 -3.561 2.734 4.155 1.00 0.41 H new ATOM 0 HA LYS A 22 -3.164 1.368 6.728 1.00 0.43 H new ATOM 0 HB2 LYS A 22 -5.765 1.843 5.246 1.00 0.50 H new ATOM 0 HB3 LYS A 22 -5.578 0.677 6.541 1.00 0.50 H new ATOM 0 HG2 LYS A 22 -4.978 3.629 6.860 1.00 0.82 H new ATOM 0 HG3 LYS A 22 -6.538 2.913 7.216 1.00 0.82 H new ATOM 0 HD2 LYS A 22 -5.514 1.401 8.867 1.00 0.86 H new ATOM 0 HD3 LYS A 22 -3.914 1.989 8.457 1.00 0.86 H new ATOM 0 HE2 LYS A 22 -4.476 4.221 9.220 1.00 1.54 H new ATOM 0 HE3 LYS A 22 -6.145 3.754 9.485 1.00 1.54 H new ATOM 0 HZ1 LYS A 22 -4.904 3.774 11.543 1.00 2.06 H new ATOM 0 HZ2 LYS A 22 -5.410 2.193 11.186 1.00 2.06 H new ATOM 0 HZ3 LYS A 22 -3.793 2.646 10.930 1.00 2.06 H new ATOM 319 N THR A 23 -3.824 -0.896 5.550 1.00 0.52 N ATOM 320 CA THR A 23 -3.749 -2.176 4.882 1.00 0.59 C ATOM 321 C THR A 23 -5.027 -2.955 5.097 1.00 0.61 C ATOM 322 O THR A 23 -5.597 -2.942 6.192 1.00 0.75 O ATOM 323 CB THR A 23 -2.555 -2.998 5.386 1.00 0.73 C ATOM 324 OG1 THR A 23 -2.455 -2.915 6.816 1.00 0.84 O ATOM 325 CG2 THR A 23 -1.291 -2.493 4.747 1.00 0.79 C ATOM 0 H THR A 23 -4.102 -0.958 6.529 1.00 0.52 H new ATOM 0 HA THR A 23 -3.613 -1.987 3.817 1.00 0.59 H new ATOM 0 HB THR A 23 -2.704 -4.043 5.113 1.00 0.73 H new ATOM 0 HG1 THR A 23 -1.690 -3.446 7.122 1.00 0.84 H new ATOM 0 HG21 THR A 23 -0.444 -3.077 5.105 1.00 0.79 H new ATOM 0 HG22 THR A 23 -1.367 -2.590 3.664 1.00 0.79 H new ATOM 0 HG23 THR A 23 -1.145 -1.445 5.008 1.00 0.79 H new ATOM 333 N ALA A 24 -5.488 -3.611 4.053 1.00 0.56 N ATOM 334 CA ALA A 24 -6.684 -4.418 4.151 1.00 0.58 C ATOM 335 C ALA A 24 -6.632 -5.598 3.208 1.00 0.50 C ATOM 336 O ALA A 24 -5.869 -5.616 2.241 1.00 0.49 O ATOM 337 CB ALA A 24 -7.926 -3.605 3.864 1.00 0.67 C ATOM 0 H ALA A 24 -5.054 -3.601 3.130 1.00 0.56 H new ATOM 0 HA ALA A 24 -6.731 -4.784 5.176 1.00 0.58 H new ATOM 0 HB1 ALA A 24 -8.806 -4.243 3.947 1.00 0.67 H new ATOM 0 HB2 ALA A 24 -8.001 -2.789 4.583 1.00 0.67 H new ATOM 0 HB3 ALA A 24 -7.868 -3.196 2.855 1.00 0.67 H new ATOM 343 N ARG A 25 -7.442 -6.578 3.526 1.00 0.51 N ATOM 344 CA ARG A 25 -7.577 -7.778 2.728 1.00 0.49 C ATOM 345 C ARG A 25 -9.039 -8.104 2.538 1.00 0.62 C ATOM 346 O ARG A 25 -9.850 -7.940 3.452 1.00 0.79 O ATOM 347 CB ARG A 25 -6.834 -8.940 3.376 1.00 0.56 C ATOM 348 CG ARG A 25 -7.321 -10.323 2.977 1.00 1.21 C ATOM 349 CD ARG A 25 -6.492 -11.399 3.647 1.00 1.29 C ATOM 350 NE ARG A 25 -7.044 -12.737 3.425 1.00 1.90 N ATOM 351 CZ ARG A 25 -6.332 -13.858 3.498 1.00 2.36 C ATOM 352 NH1 ARG A 25 -5.013 -13.806 3.636 1.00 2.40 N ATOM 353 NH2 ARG A 25 -6.939 -15.031 3.395 1.00 3.31 N ATOM 0 H ARG A 25 -8.035 -6.567 4.356 1.00 0.51 H new ATOM 0 HA ARG A 25 -7.131 -7.606 1.748 1.00 0.49 H new ATOM 0 HB2 ARG A 25 -5.776 -8.859 3.126 1.00 0.56 H new ATOM 0 HB3 ARG A 25 -6.914 -8.843 4.459 1.00 0.56 H new ATOM 0 HG2 ARG A 25 -8.369 -10.439 3.255 1.00 1.21 H new ATOM 0 HG3 ARG A 25 -7.264 -10.435 1.894 1.00 1.21 H new ATOM 0 HD2 ARG A 25 -5.472 -11.360 3.266 1.00 1.29 H new ATOM 0 HD3 ARG A 25 -6.440 -11.202 4.718 1.00 1.29 H new ATOM 0 HE ARG A 25 -8.036 -12.814 3.200 1.00 1.90 H new ATOM 0 HH11 ARG A 25 -4.541 -12.903 3.687 1.00 2.40 H new ATOM 0 HH12 ARG A 25 -4.472 -14.669 3.692 1.00 2.40 H new ATOM 0 HH21 ARG A 25 -7.949 -15.072 3.260 1.00 3.31 H new ATOM 0 HH22 ARG A 25 -6.396 -15.893 3.450 1.00 3.31 H new ATOM 367 N ASP A 26 -9.364 -8.554 1.355 1.00 0.64 N ATOM 368 CA ASP A 26 -10.736 -8.907 1.021 1.00 0.81 C ATOM 369 C ASP A 26 -10.972 -10.365 1.286 1.00 0.82 C ATOM 370 O ASP A 26 -10.021 -11.127 1.485 1.00 0.76 O ATOM 371 CB ASP A 26 -11.074 -8.586 -0.444 1.00 0.94 C ATOM 372 CG ASP A 26 -11.044 -7.105 -0.748 1.00 1.37 C ATOM 373 OD1 ASP A 26 -9.956 -6.577 -1.039 1.00 1.65 O ATOM 374 OD2 ASP A 26 -12.113 -6.462 -0.717 1.00 1.94 O ATOM 0 H ASP A 26 -8.698 -8.689 0.595 1.00 0.64 H new ATOM 0 HA ASP A 26 -11.390 -8.306 1.653 1.00 0.81 H new ATOM 0 HB2 ASP A 26 -10.366 -9.099 -1.095 1.00 0.94 H new ATOM 0 HB3 ASP A 26 -12.064 -8.979 -0.677 1.00 0.94 H new ATOM 379 N PRO A 27 -12.237 -10.780 1.290 1.00 0.99 N ATOM 380 CA PRO A 27 -12.604 -12.178 1.384 1.00 1.11 C ATOM 381 C PRO A 27 -11.890 -13.027 0.332 1.00 1.08 C ATOM 382 O PRO A 27 -11.669 -14.224 0.524 1.00 1.23 O ATOM 383 CB PRO A 27 -14.122 -12.176 1.136 1.00 1.27 C ATOM 384 CG PRO A 27 -14.409 -10.834 0.578 1.00 1.30 C ATOM 385 CD PRO A 27 -13.426 -9.930 1.239 1.00 1.17 C ATOM 0 HA PRO A 27 -12.324 -12.610 2.345 1.00 1.11 H new ATOM 0 HB2 PRO A 27 -14.411 -12.964 0.441 1.00 1.27 H new ATOM 0 HB3 PRO A 27 -14.675 -12.347 2.060 1.00 1.27 H new ATOM 0 HG2 PRO A 27 -14.291 -10.822 -0.506 1.00 1.30 H new ATOM 0 HG3 PRO A 27 -15.433 -10.528 0.790 1.00 1.30 H new ATOM 0 HD2 PRO A 27 -13.255 -9.020 0.665 1.00 1.17 H new ATOM 0 HD3 PRO A 27 -13.754 -9.623 2.232 1.00 1.17 H new ATOM 393 N GLU A 28 -11.488 -12.383 -0.766 1.00 1.03 N ATOM 394 CA GLU A 28 -10.875 -13.084 -1.883 1.00 1.17 C ATOM 395 C GLU A 28 -9.357 -13.193 -1.712 1.00 1.11 C ATOM 396 O GLU A 28 -8.606 -13.038 -2.669 1.00 1.20 O ATOM 397 CB GLU A 28 -11.190 -12.339 -3.179 1.00 1.33 C ATOM 398 CG GLU A 28 -12.673 -12.266 -3.481 1.00 1.49 C ATOM 399 CD GLU A 28 -13.196 -13.517 -4.150 1.00 2.05 C ATOM 400 OE1 GLU A 28 -12.915 -13.721 -5.347 1.00 2.22 O ATOM 401 OE2 GLU A 28 -13.892 -14.303 -3.476 1.00 2.81 O ATOM 0 H GLU A 28 -11.579 -11.376 -0.900 1.00 1.03 H new ATOM 0 HA GLU A 28 -11.284 -14.094 -1.918 1.00 1.17 H new ATOM 0 HB2 GLU A 28 -10.789 -11.328 -3.116 1.00 1.33 H new ATOM 0 HB3 GLU A 28 -10.681 -12.833 -4.007 1.00 1.33 H new ATOM 0 HG2 GLU A 28 -13.220 -12.099 -2.553 1.00 1.49 H new ATOM 0 HG3 GLU A 28 -12.867 -11.407 -4.124 1.00 1.49 H new ATOM 408 N GLY A 29 -8.932 -13.494 -0.490 1.00 1.05 N ATOM 409 CA GLY A 29 -7.557 -13.896 -0.209 1.00 1.11 C ATOM 410 C GLY A 29 -6.462 -12.898 -0.582 1.00 0.98 C ATOM 411 O GLY A 29 -5.281 -13.224 -0.452 1.00 1.12 O ATOM 0 H GLY A 29 -9.531 -13.466 0.335 1.00 1.05 H new ATOM 0 HA2 GLY A 29 -7.475 -14.108 0.857 1.00 1.11 H new ATOM 0 HA3 GLY A 29 -7.361 -14.830 -0.736 1.00 1.11 H new ATOM 415 N LYS A 30 -6.808 -11.703 -1.042 1.00 0.81 N ATOM 416 CA LYS A 30 -5.779 -10.708 -1.360 1.00 0.80 C ATOM 417 C LYS A 30 -5.583 -9.713 -0.220 1.00 0.59 C ATOM 418 O LYS A 30 -6.550 -9.185 0.318 1.00 0.51 O ATOM 419 CB LYS A 30 -6.114 -9.934 -2.642 1.00 0.98 C ATOM 420 CG LYS A 30 -5.641 -10.597 -3.929 1.00 1.63 C ATOM 421 CD LYS A 30 -6.608 -11.660 -4.413 1.00 2.29 C ATOM 422 CE LYS A 30 -6.193 -12.211 -5.766 1.00 3.20 C ATOM 423 NZ LYS A 30 -7.227 -13.110 -6.342 1.00 3.71 N ATOM 0 H LYS A 30 -7.768 -11.399 -1.202 1.00 0.81 H new ATOM 0 HA LYS A 30 -4.855 -11.266 -1.510 1.00 0.80 H new ATOM 0 HB2 LYS A 30 -7.194 -9.797 -2.696 1.00 0.98 H new ATOM 0 HB3 LYS A 30 -5.670 -8.941 -2.577 1.00 0.98 H new ATOM 0 HG2 LYS A 30 -5.519 -9.839 -4.703 1.00 1.63 H new ATOM 0 HG3 LYS A 30 -4.661 -11.046 -3.766 1.00 1.63 H new ATOM 0 HD2 LYS A 30 -6.653 -12.471 -3.686 1.00 2.29 H new ATOM 0 HD3 LYS A 30 -7.611 -11.238 -4.482 1.00 2.29 H new ATOM 0 HE2 LYS A 30 -6.008 -11.385 -6.453 1.00 3.20 H new ATOM 0 HE3 LYS A 30 -5.255 -12.756 -5.663 1.00 3.20 H new ATOM 0 HZ1 LYS A 30 -6.904 -13.464 -7.265 1.00 3.71 H new ATOM 0 HZ2 LYS A 30 -7.386 -13.912 -5.700 1.00 3.71 H new ATOM 0 HZ3 LYS A 30 -8.115 -12.583 -6.465 1.00 3.71 H new ATOM 437 N ILE A 31 -4.322 -9.439 0.102 1.00 0.64 N ATOM 438 CA ILE A 31 -3.950 -8.427 1.093 1.00 0.56 C ATOM 439 C ILE A 31 -3.133 -7.330 0.402 1.00 0.56 C ATOM 440 O ILE A 31 -2.289 -7.628 -0.445 1.00 0.69 O ATOM 441 CB ILE A 31 -3.121 -9.018 2.260 1.00 0.69 C ATOM 442 CG1 ILE A 31 -2.782 -7.919 3.267 1.00 0.72 C ATOM 443 CG2 ILE A 31 -1.849 -9.688 1.763 1.00 0.85 C ATOM 444 CD1 ILE A 31 -3.853 -7.688 4.296 1.00 0.85 C ATOM 0 H ILE A 31 -3.523 -9.914 -0.318 1.00 0.64 H new ATOM 0 HA ILE A 31 -4.870 -8.024 1.516 1.00 0.56 H new ATOM 0 HB ILE A 31 -3.726 -9.782 2.748 1.00 0.69 H new ATOM 0 HG12 ILE A 31 -1.853 -8.178 3.775 1.00 0.72 H new ATOM 0 HG13 ILE A 31 -2.602 -6.989 2.728 1.00 0.72 H new ATOM 0 HG21 ILE A 31 -1.294 -10.090 2.611 1.00 0.85 H new ATOM 0 HG22 ILE A 31 -2.107 -10.498 1.081 1.00 0.85 H new ATOM 0 HG23 ILE A 31 -1.233 -8.956 1.241 1.00 0.85 H new ATOM 0 HD11 ILE A 31 -3.540 -6.894 4.975 1.00 0.85 H new ATOM 0 HD12 ILE A 31 -4.778 -7.397 3.799 1.00 0.85 H new ATOM 0 HD13 ILE A 31 -4.018 -8.605 4.862 1.00 0.85 H new ATOM 456 N TYR A 32 -3.390 -6.069 0.727 1.00 0.47 N ATOM 457 CA TYR A 32 -2.689 -4.970 0.066 1.00 0.49 C ATOM 458 C TYR A 32 -2.600 -3.727 0.947 1.00 0.42 C ATOM 459 O TYR A 32 -3.136 -3.687 2.058 1.00 0.42 O ATOM 460 CB TYR A 32 -3.400 -4.617 -1.247 1.00 0.59 C ATOM 461 CG TYR A 32 -4.904 -4.484 -1.114 1.00 0.99 C ATOM 462 CD1 TYR A 32 -5.465 -3.318 -0.612 1.00 2.11 C ATOM 463 CD2 TYR A 32 -5.757 -5.516 -1.486 1.00 0.90 C ATOM 464 CE1 TYR A 32 -6.830 -3.180 -0.489 1.00 3.06 C ATOM 465 CE2 TYR A 32 -7.127 -5.386 -1.365 1.00 1.77 C ATOM 466 CZ TYR A 32 -7.663 -4.265 -0.873 1.00 2.85 C ATOM 467 OH TYR A 32 -9.021 -4.068 -0.745 1.00 3.83 O ATOM 0 H TYR A 32 -4.068 -5.782 1.433 1.00 0.47 H new ATOM 0 HA TYR A 32 -1.672 -5.306 -0.134 1.00 0.49 H new ATOM 0 HB2 TYR A 32 -2.994 -3.680 -1.628 1.00 0.59 H new ATOM 0 HB3 TYR A 32 -3.177 -5.385 -1.988 1.00 0.59 H new ATOM 0 HD1 TYR A 32 -4.820 -2.505 -0.313 1.00 2.11 H new ATOM 0 HD2 TYR A 32 -5.342 -6.434 -1.876 1.00 0.90 H new ATOM 0 HE1 TYR A 32 -7.259 -2.265 -0.108 1.00 3.06 H new ATOM 0 HE2 TYR A 32 -7.771 -6.198 -1.671 1.00 1.77 H new ATOM 0 HH TYR A 32 -9.471 -4.934 -0.658 1.00 3.83 H new ATOM 477 N TYR A 33 -1.933 -2.705 0.416 1.00 0.47 N ATOM 478 CA TYR A 33 -1.795 -1.423 1.080 1.00 0.46 C ATOM 479 C TYR A 33 -2.529 -0.367 0.270 1.00 0.41 C ATOM 480 O TYR A 33 -2.630 -0.486 -0.950 1.00 0.49 O ATOM 481 CB TYR A 33 -0.331 -0.984 1.158 1.00 0.63 C ATOM 482 CG TYR A 33 0.687 -2.064 1.481 1.00 0.60 C ATOM 483 CD1 TYR A 33 0.997 -3.062 0.566 1.00 0.77 C ATOM 484 CD2 TYR A 33 1.361 -2.063 2.695 1.00 0.80 C ATOM 485 CE1 TYR A 33 1.940 -4.026 0.852 1.00 0.89 C ATOM 486 CE2 TYR A 33 2.307 -3.027 2.990 1.00 0.94 C ATOM 487 CZ TYR A 33 2.590 -4.005 2.064 1.00 0.90 C ATOM 488 OH TYR A 33 3.533 -4.963 2.347 1.00 1.13 O ATOM 0 H TYR A 33 -1.472 -2.749 -0.493 1.00 0.47 H new ATOM 0 HA TYR A 33 -2.200 -1.528 2.086 1.00 0.46 H new ATOM 0 HB2 TYR A 33 -0.059 -0.534 0.203 1.00 0.63 H new ATOM 0 HB3 TYR A 33 -0.250 -0.202 1.913 1.00 0.63 H new ATOM 0 HD1 TYR A 33 0.490 -3.083 -0.387 1.00 0.77 H new ATOM 0 HD2 TYR A 33 1.142 -1.295 3.422 1.00 0.80 H new ATOM 0 HE1 TYR A 33 2.167 -4.794 0.128 1.00 0.89 H new ATOM 0 HE2 TYR A 33 2.820 -3.013 3.940 1.00 0.94 H new ATOM 0 HH TYR A 33 3.899 -4.807 3.242 1.00 1.13 H new ATOM 498 N TYR A 34 -3.017 0.666 0.929 1.00 0.37 N ATOM 499 CA TYR A 34 -3.618 1.793 0.222 1.00 0.38 C ATOM 500 C TYR A 34 -3.224 3.116 0.848 1.00 0.35 C ATOM 501 O TYR A 34 -3.184 3.252 2.070 1.00 0.43 O ATOM 502 CB TYR A 34 -5.145 1.654 0.110 1.00 0.56 C ATOM 503 CG TYR A 34 -5.881 1.334 1.397 1.00 0.73 C ATOM 504 CD1 TYR A 34 -6.001 0.025 1.851 1.00 1.02 C ATOM 505 CD2 TYR A 34 -6.420 2.350 2.177 1.00 1.58 C ATOM 506 CE1 TYR A 34 -6.643 -0.259 3.043 1.00 1.67 C ATOM 507 CE2 TYR A 34 -7.067 2.072 3.365 1.00 2.24 C ATOM 508 CZ TYR A 34 -7.289 0.726 3.718 1.00 2.19 C ATOM 509 OH TYR A 34 -7.812 0.491 4.984 1.00 2.97 O ATOM 0 H TYR A 34 -3.012 0.754 1.945 1.00 0.37 H new ATOM 0 HA TYR A 34 -3.222 1.780 -0.793 1.00 0.38 H new ATOM 0 HB2 TYR A 34 -5.546 2.584 -0.292 1.00 0.56 H new ATOM 0 HB3 TYR A 34 -5.366 0.871 -0.616 1.00 0.56 H new ATOM 0 HD1 TYR A 34 -5.587 -0.782 1.264 1.00 1.02 H new ATOM 0 HD2 TYR A 34 -6.331 3.375 1.848 1.00 1.58 H new ATOM 0 HE1 TYR A 34 -6.630 -1.265 3.437 1.00 1.67 H new ATOM 0 HE2 TYR A 34 -7.397 2.872 4.012 1.00 2.24 H new ATOM 0 HH TYR A 34 -8.239 1.307 5.318 1.00 2.97 H new ATOM 519 N HIS A 35 -2.901 4.084 -0.003 1.00 0.35 N ATOM 520 CA HIS A 35 -2.476 5.383 0.441 1.00 0.39 C ATOM 521 C HIS A 35 -3.610 6.364 0.226 1.00 0.39 C ATOM 522 O HIS A 35 -4.013 6.624 -0.905 1.00 0.45 O ATOM 523 CB HIS A 35 -1.234 5.837 -0.340 1.00 0.47 C ATOM 524 CG HIS A 35 -0.111 4.838 -0.388 1.00 1.20 C ATOM 525 ND1 HIS A 35 0.085 3.860 0.568 1.00 2.03 N ATOM 526 CD2 HIS A 35 0.870 4.660 -1.308 1.00 1.94 C ATOM 527 CE1 HIS A 35 1.135 3.128 0.234 1.00 2.59 C ATOM 528 NE2 HIS A 35 1.626 3.595 -0.896 1.00 2.50 N ATOM 0 H HIS A 35 -2.930 3.978 -1.017 1.00 0.35 H new ATOM 0 HA HIS A 35 -2.216 5.340 1.499 1.00 0.39 H new ATOM 0 HB2 HIS A 35 -1.533 6.074 -1.361 1.00 0.47 H new ATOM 0 HB3 HIS A 35 -0.861 6.759 0.105 1.00 0.47 H new ATOM 0 HD2 HIS A 35 1.026 5.249 -2.200 1.00 1.94 H new ATOM 0 HE1 HIS A 35 1.524 2.290 0.793 1.00 2.59 H new ATOM 0 HE2 HIS A 35 2.440 3.223 -1.386 1.00 2.50 H new ATOM 537 N VAL A 36 -4.111 6.894 1.316 1.00 0.40 N ATOM 538 CA VAL A 36 -5.318 7.692 1.316 1.00 0.47 C ATOM 539 C VAL A 36 -5.141 9.090 0.707 1.00 0.54 C ATOM 540 O VAL A 36 -6.048 9.584 0.037 1.00 0.62 O ATOM 541 CB VAL A 36 -5.820 7.797 2.758 1.00 0.53 C ATOM 542 CG1 VAL A 36 -6.430 6.475 3.185 1.00 0.59 C ATOM 543 CG2 VAL A 36 -4.663 8.149 3.675 1.00 0.54 C ATOM 0 H VAL A 36 -3.689 6.783 2.238 1.00 0.40 H new ATOM 0 HA VAL A 36 -6.046 7.191 0.677 1.00 0.47 H new ATOM 0 HB VAL A 36 -6.579 8.577 2.820 1.00 0.53 H new ATOM 0 HG11 VAL A 36 -6.786 6.554 4.212 1.00 0.59 H new ATOM 0 HG12 VAL A 36 -7.265 6.231 2.529 1.00 0.59 H new ATOM 0 HG13 VAL A 36 -5.677 5.689 3.121 1.00 0.59 H new ATOM 0 HG21 VAL A 36 -5.022 8.223 4.702 1.00 0.54 H new ATOM 0 HG22 VAL A 36 -3.900 7.373 3.613 1.00 0.54 H new ATOM 0 HG23 VAL A 36 -4.235 9.104 3.370 1.00 0.54 H new ATOM 553 N ILE A 37 -3.990 9.727 0.925 1.00 0.57 N ATOM 554 CA ILE A 37 -3.739 11.050 0.351 1.00 0.67 C ATOM 555 C ILE A 37 -3.601 10.974 -1.162 1.00 0.61 C ATOM 556 O ILE A 37 -4.347 11.600 -1.911 1.00 0.68 O ATOM 557 CB ILE A 37 -2.444 11.692 0.919 1.00 0.80 C ATOM 558 CG1 ILE A 37 -2.688 12.232 2.315 1.00 0.96 C ATOM 559 CG2 ILE A 37 -1.923 12.806 0.015 1.00 0.87 C ATOM 560 CD1 ILE A 37 -2.716 11.175 3.377 1.00 0.94 C ATOM 0 H ILE A 37 -3.225 9.354 1.488 1.00 0.57 H new ATOM 0 HA ILE A 37 -4.597 11.666 0.621 1.00 0.67 H new ATOM 0 HB ILE A 37 -1.685 10.911 0.963 1.00 0.80 H new ATOM 0 HG12 ILE A 37 -1.909 12.955 2.556 1.00 0.96 H new ATOM 0 HG13 ILE A 37 -3.636 12.770 2.326 1.00 0.96 H new ATOM 0 HG21 ILE A 37 -1.016 13.230 0.446 1.00 0.87 H new ATOM 0 HG22 ILE A 37 -1.700 12.400 -0.972 1.00 0.87 H new ATOM 0 HG23 ILE A 37 -2.680 13.585 -0.076 1.00 0.87 H new ATOM 0 HD11 ILE A 37 -2.895 11.639 4.347 1.00 0.94 H new ATOM 0 HD12 ILE A 37 -3.514 10.464 3.162 1.00 0.94 H new ATOM 0 HD13 ILE A 37 -1.760 10.652 3.396 1.00 0.94 H new ATOM 572 N THR A 38 -2.646 10.174 -1.584 1.00 0.54 N ATOM 573 CA THR A 38 -2.261 10.086 -2.979 1.00 0.53 C ATOM 574 C THR A 38 -3.197 9.221 -3.820 1.00 0.47 C ATOM 575 O THR A 38 -3.156 9.279 -5.051 1.00 0.51 O ATOM 576 CB THR A 38 -0.830 9.557 -3.092 1.00 0.56 C ATOM 577 OG1 THR A 38 -0.653 8.440 -2.210 1.00 0.53 O ATOM 578 CG2 THR A 38 0.156 10.646 -2.731 1.00 0.68 C ATOM 0 H THR A 38 -2.111 9.563 -0.967 1.00 0.54 H new ATOM 0 HA THR A 38 -2.329 11.097 -3.380 1.00 0.53 H new ATOM 0 HB THR A 38 -0.653 9.239 -4.119 1.00 0.56 H new ATOM 0 HG1 THR A 38 0.187 7.983 -2.425 1.00 0.53 H new ATOM 0 HG21 THR A 38 1.172 10.259 -2.815 1.00 0.68 H new ATOM 0 HG22 THR A 38 0.032 11.489 -3.410 1.00 0.68 H new ATOM 0 HG23 THR A 38 -0.024 10.975 -1.708 1.00 0.68 H new ATOM 586 N ARG A 39 -4.014 8.407 -3.147 1.00 0.42 N ATOM 587 CA ARG A 39 -4.907 7.467 -3.816 1.00 0.41 C ATOM 588 C ARG A 39 -4.117 6.375 -4.521 1.00 0.35 C ATOM 589 O ARG A 39 -4.370 6.054 -5.679 1.00 0.40 O ATOM 590 CB ARG A 39 -5.826 8.178 -4.799 1.00 0.53 C ATOM 591 CG ARG A 39 -6.973 8.904 -4.144 1.00 0.83 C ATOM 592 CD ARG A 39 -7.901 7.889 -3.542 1.00 1.37 C ATOM 593 NE ARG A 39 -8.641 7.151 -4.569 1.00 2.08 N ATOM 594 CZ ARG A 39 -9.533 6.193 -4.311 1.00 2.85 C ATOM 595 NH1 ARG A 39 -9.884 5.915 -3.059 1.00 3.22 N ATOM 596 NH2 ARG A 39 -10.100 5.537 -5.314 1.00 3.62 N ATOM 0 H ARG A 39 -4.073 8.383 -2.129 1.00 0.42 H new ATOM 0 HA ARG A 39 -5.528 7.004 -3.050 1.00 0.41 H new ATOM 0 HB2 ARG A 39 -5.240 8.892 -5.379 1.00 0.53 H new ATOM 0 HB3 ARG A 39 -6.225 7.447 -5.502 1.00 0.53 H new ATOM 0 HG2 ARG A 39 -6.602 9.581 -3.374 1.00 0.83 H new ATOM 0 HG3 ARG A 39 -7.503 9.513 -4.876 1.00 0.83 H new ATOM 0 HD2 ARG A 39 -7.329 7.189 -2.933 1.00 1.37 H new ATOM 0 HD3 ARG A 39 -8.604 8.389 -2.876 1.00 1.37 H new ATOM 0 HE ARG A 39 -8.462 7.385 -5.546 1.00 2.08 H new ATOM 0 HH11 ARG A 39 -9.470 6.436 -2.286 1.00 3.22 H new ATOM 0 HH12 ARG A 39 -10.567 5.181 -2.872 1.00 3.22 H new ATOM 0 HH21 ARG A 39 -9.854 5.766 -6.277 1.00 3.62 H new ATOM 0 HH22 ARG A 39 -10.783 4.804 -5.123 1.00 3.62 H new ATOM 610 N GLN A 40 -3.168 5.785 -3.808 1.00 0.30 N ATOM 611 CA GLN A 40 -2.333 4.756 -4.374 1.00 0.31 C ATOM 612 C GLN A 40 -2.564 3.467 -3.620 1.00 0.29 C ATOM 613 O GLN A 40 -3.085 3.481 -2.509 1.00 0.29 O ATOM 614 CB GLN A 40 -0.876 5.149 -4.262 1.00 0.37 C ATOM 615 CG GLN A 40 -0.569 6.520 -4.795 1.00 0.43 C ATOM 616 CD GLN A 40 0.883 6.889 -4.676 1.00 0.54 C ATOM 617 OE1 GLN A 40 1.341 7.339 -3.628 1.00 0.73 O ATOM 618 NE2 GLN A 40 1.597 6.751 -5.768 1.00 0.71 N ATOM 0 H GLN A 40 -2.963 6.008 -2.834 1.00 0.30 H new ATOM 0 HA GLN A 40 -2.584 4.624 -5.426 1.00 0.31 H new ATOM 0 HB2 GLN A 40 -0.577 5.103 -3.215 1.00 0.37 H new ATOM 0 HB3 GLN A 40 -0.271 4.418 -4.799 1.00 0.37 H new ATOM 0 HG2 GLN A 40 -0.866 6.570 -5.843 1.00 0.43 H new ATOM 0 HG3 GLN A 40 -1.169 7.255 -4.258 1.00 0.43 H new ATOM 0 HE21 GLN A 40 1.169 6.372 -6.613 1.00 0.71 H new ATOM 0 HE22 GLN A 40 2.580 7.023 -5.772 1.00 0.71 H new ATOM 627 N THR A 41 -2.182 2.362 -4.209 1.00 0.34 N ATOM 628 CA THR A 41 -2.350 1.076 -3.569 1.00 0.35 C ATOM 629 C THR A 41 -1.335 0.083 -4.101 1.00 0.48 C ATOM 630 O THR A 41 -1.003 0.102 -5.285 1.00 0.62 O ATOM 631 CB THR A 41 -3.779 0.537 -3.749 1.00 0.39 C ATOM 632 OG1 THR A 41 -3.842 -0.872 -3.493 1.00 0.48 O ATOM 633 CG2 THR A 41 -4.275 0.845 -5.134 1.00 0.45 C ATOM 0 H THR A 41 -1.751 2.324 -5.133 1.00 0.34 H new ATOM 0 HA THR A 41 -2.181 1.212 -2.501 1.00 0.35 H new ATOM 0 HB THR A 41 -4.423 1.033 -3.023 1.00 0.39 H new ATOM 0 HG1 THR A 41 -3.461 -1.061 -2.610 1.00 0.48 H new ATOM 0 HG21 THR A 41 -5.288 0.459 -5.252 1.00 0.45 H new ATOM 0 HG22 THR A 41 -4.277 1.924 -5.288 1.00 0.45 H new ATOM 0 HG23 THR A 41 -3.620 0.375 -5.868 1.00 0.45 H new ATOM 641 N GLN A 42 -0.831 -0.772 -3.226 1.00 0.51 N ATOM 642 CA GLN A 42 0.148 -1.760 -3.625 1.00 0.65 C ATOM 643 C GLN A 42 -0.334 -3.137 -3.200 1.00 0.67 C ATOM 644 O GLN A 42 -0.605 -3.374 -2.025 1.00 0.74 O ATOM 645 CB GLN A 42 1.490 -1.445 -2.948 1.00 0.90 C ATOM 646 CG GLN A 42 1.913 0.013 -3.093 1.00 1.09 C ATOM 647 CD GLN A 42 3.066 0.407 -2.198 1.00 1.70 C ATOM 648 OE1 GLN A 42 3.173 1.564 -1.791 1.00 2.55 O ATOM 649 NE2 GLN A 42 3.923 -0.532 -1.870 1.00 2.06 N ATOM 0 H GLN A 42 -1.085 -0.799 -2.239 1.00 0.51 H new ATOM 0 HA GLN A 42 0.278 -1.740 -4.707 1.00 0.65 H new ATOM 0 HB2 GLN A 42 1.421 -1.692 -1.889 1.00 0.90 H new ATOM 0 HB3 GLN A 42 2.263 -2.084 -3.375 1.00 0.90 H new ATOM 0 HG2 GLN A 42 2.191 0.199 -4.130 1.00 1.09 H new ATOM 0 HG3 GLN A 42 1.059 0.653 -2.872 1.00 1.09 H new ATOM 0 HE21 GLN A 42 3.802 -1.480 -2.227 1.00 2.06 H new ATOM 0 HE22 GLN A 42 4.710 -0.314 -1.259 1.00 2.06 H new ATOM 658 N TRP A 43 -0.457 -4.028 -4.166 1.00 0.77 N ATOM 659 CA TRP A 43 -0.886 -5.392 -3.899 1.00 0.94 C ATOM 660 C TRP A 43 0.315 -6.313 -3.756 1.00 1.09 C ATOM 661 O TRP A 43 0.355 -7.188 -2.891 1.00 1.28 O ATOM 662 CB TRP A 43 -1.813 -5.876 -5.016 1.00 1.10 C ATOM 663 CG TRP A 43 -3.083 -5.081 -5.119 1.00 1.93 C ATOM 664 CD1 TRP A 43 -3.195 -3.734 -5.323 1.00 2.71 C ATOM 665 CD2 TRP A 43 -4.422 -5.582 -5.035 1.00 2.83 C ATOM 666 NE1 TRP A 43 -4.516 -3.367 -5.353 1.00 3.66 N ATOM 667 CE2 TRP A 43 -5.289 -4.482 -5.186 1.00 3.72 C ATOM 668 CE3 TRP A 43 -4.971 -6.852 -4.845 1.00 3.43 C ATOM 669 CZ2 TRP A 43 -6.673 -4.616 -5.154 1.00 4.80 C ATOM 670 CZ3 TRP A 43 -6.345 -6.982 -4.814 1.00 4.59 C ATOM 671 CH2 TRP A 43 -7.183 -5.872 -4.969 1.00 5.14 C ATOM 0 H TRP A 43 -0.265 -3.832 -5.148 1.00 0.77 H new ATOM 0 HA TRP A 43 -1.436 -5.410 -2.958 1.00 0.94 H new ATOM 0 HB2 TRP A 43 -1.282 -5.825 -5.967 1.00 1.10 H new ATOM 0 HB3 TRP A 43 -2.061 -6.924 -4.845 1.00 1.10 H new ATOM 0 HD1 TRP A 43 -2.363 -3.056 -5.443 1.00 2.71 H new ATOM 0 HE1 TRP A 43 -4.865 -2.417 -5.479 1.00 3.66 H new ATOM 0 HE3 TRP A 43 -4.333 -7.715 -4.725 1.00 3.43 H new ATOM 0 HZ2 TRP A 43 -7.321 -3.760 -5.271 1.00 4.80 H new ATOM 0 HZ3 TRP A 43 -6.781 -7.959 -4.667 1.00 4.59 H new ATOM 0 HH2 TRP A 43 -8.254 -6.010 -4.942 1.00 5.14 H new