USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 308 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: B 15 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: B 19 THR OG1 : rot 61:sc= 1.28 USER MOD Single : B 1 ARG N :NH3+ 143:sc= -0.0449 (180deg=-1.14) USER MOD Single : B 3 LYS NZ :NH3+ 156:sc= 1.14 (180deg=0.498) USER MOD Single : B 7 TYR OH : rot 180:sc= 0 USER MOD Single : B 8 THR OG1 : rot 7:sc= 0.966 USER MOD Single : B 10 ASN : amide:sc=-0.000737 X(o=-0.00074,f=0) USER MOD Single : B 20 SER OG : rot 69:sc= 1.27 USER MOD Single : B 27 TYR OH : rot -74:sc= 1.1 USER MOD Single : B 30 SER OG : rot -54:sc= 0.876 USER MOD Single : B 32 CYS SG : rot 180:sc= 0 USER MOD Single : B 35 LYS NZ :NH3+ 131:sc= 1.94 (180deg=1.01) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG B 1 -5.431 23.067 15.081 1.00 0.78 N ATOM 2 CA ARG B 1 -6.225 24.260 15.486 1.00 0.78 C ATOM 3 C ARG B 1 -6.161 25.352 14.416 1.00 0.63 C ATOM 4 O ARG B 1 -5.144 25.498 13.741 1.00 0.58 O ATOM 5 CB ARG B 1 -5.692 24.777 16.827 1.00 0.99 C ATOM 6 CG ARG B 1 -4.207 25.106 16.823 1.00 1.05 C ATOM 7 CD ARG B 1 -3.752 25.635 18.175 1.00 1.30 C ATOM 8 NE ARG B 1 -3.929 24.651 19.243 1.00 1.43 N ATOM 9 CZ ARG B 1 -3.685 24.899 20.509 1.00 1.67 C ATOM 10 NH1 ARG B 1 -3.283 26.086 20.880 1.00 1.83 N ATOM 11 NH2 ARG B 1 -3.849 23.963 21.407 1.00 1.81 N ATOM 0 H1 ARG B 1 -4.965 22.660 15.917 1.00 0.78 H new ATOM 0 H2 ARG B 1 -6.062 22.358 14.657 1.00 0.78 H new ATOM 0 H3 ARG B 1 -4.711 23.349 14.386 1.00 0.78 H new ATOM 0 HA ARG B 1 -7.272 23.977 15.595 1.00 0.78 H new ATOM 0 HB2 ARG B 1 -6.250 25.671 17.107 1.00 0.99 H new ATOM 0 HB3 ARG B 1 -5.885 24.028 17.595 1.00 0.99 H new ATOM 0 HG2 ARG B 1 -3.636 24.213 16.569 1.00 1.05 H new ATOM 0 HG3 ARG B 1 -3.999 25.848 16.052 1.00 1.05 H new ATOM 0 HD2 ARG B 1 -2.702 25.920 18.117 1.00 1.30 H new ATOM 0 HD3 ARG B 1 -4.314 26.537 18.418 1.00 1.30 H new ATOM 0 HE ARG B 1 -4.261 23.720 18.990 1.00 1.43 H new ATOM 0 HH11 ARG B 1 -3.158 26.822 20.185 1.00 1.83 H new ATOM 0 HH12 ARG B 1 -3.094 26.276 21.864 1.00 1.83 H new ATOM 0 HH21 ARG B 1 -4.168 23.036 21.125 1.00 1.81 H new ATOM 0 HH22 ARG B 1 -3.658 24.160 22.389 1.00 1.81 H new ATOM 27 N ARG B 2 -7.265 26.089 14.255 1.00 0.63 N ATOM 28 CA ARG B 2 -7.369 27.161 13.251 1.00 0.56 C ATOM 29 C ARG B 2 -7.147 26.605 11.837 1.00 0.44 C ATOM 30 O ARG B 2 -6.409 27.179 11.036 1.00 0.49 O ATOM 31 CB ARG B 2 -6.382 28.303 13.546 1.00 0.68 C ATOM 32 CG ARG B 2 -6.676 29.574 12.757 1.00 0.75 C ATOM 33 CD ARG B 2 -5.624 30.651 12.984 1.00 0.94 C ATOM 34 NE ARG B 2 -5.907 31.855 12.204 1.00 1.05 N ATOM 35 CZ ARG B 2 -5.154 32.935 12.204 1.00 1.23 C ATOM 36 NH1 ARG B 2 -4.066 32.988 12.926 1.00 1.35 N ATOM 37 NH2 ARG B 2 -5.492 33.966 11.474 1.00 1.34 N ATOM 0 H ARG B 2 -8.110 25.963 14.813 1.00 0.63 H new ATOM 0 HA ARG B 2 -8.378 27.570 13.307 1.00 0.56 H new ATOM 0 HB2 ARG B 2 -6.409 28.531 14.612 1.00 0.68 H new ATOM 0 HB3 ARG B 2 -5.370 27.968 13.317 1.00 0.68 H new ATOM 0 HG2 ARG B 2 -6.726 29.336 11.694 1.00 0.75 H new ATOM 0 HG3 ARG B 2 -7.655 29.959 13.044 1.00 0.75 H new ATOM 0 HD2 ARG B 2 -5.585 30.904 14.043 1.00 0.94 H new ATOM 0 HD3 ARG B 2 -4.642 30.264 12.713 1.00 0.94 H new ATOM 0 HE ARG B 2 -6.744 31.858 11.621 1.00 1.05 H new ATOM 0 HH11 ARG B 2 -3.793 32.188 13.497 1.00 1.35 H new ATOM 0 HH12 ARG B 2 -3.490 33.830 12.919 1.00 1.35 H new ATOM 0 HH21 ARG B 2 -6.338 33.933 10.905 1.00 1.34 H new ATOM 0 HH22 ARG B 2 -4.909 34.803 11.473 1.00 1.34 H new ATOM 51 N LYS B 3 -7.802 25.475 11.554 1.00 0.41 N ATOM 52 CA LYS B 3 -7.709 24.797 10.254 1.00 0.43 C ATOM 53 C LYS B 3 -6.272 24.371 9.923 1.00 0.42 C ATOM 54 O LYS B 3 -5.504 25.133 9.328 1.00 0.49 O ATOM 55 CB LYS B 3 -8.252 25.682 9.128 1.00 0.52 C ATOM 56 CG LYS B 3 -8.334 24.961 7.790 1.00 0.65 C ATOM 57 CD LYS B 3 -8.211 25.925 6.621 1.00 0.78 C ATOM 58 CE LYS B 3 -6.845 26.597 6.598 1.00 0.77 C ATOM 59 NZ LYS B 3 -5.732 25.604 6.600 1.00 0.76 N ATOM 0 H LYS B 3 -8.413 25.002 12.220 1.00 0.41 H new ATOM 0 HA LYS B 3 -8.321 23.898 10.332 1.00 0.43 H new ATOM 0 HB2 LYS B 3 -9.244 26.041 9.402 1.00 0.52 H new ATOM 0 HB3 LYS B 3 -7.613 26.559 9.023 1.00 0.52 H new ATOM 0 HG2 LYS B 3 -7.542 24.214 7.730 1.00 0.65 H new ATOM 0 HG3 LYS B 3 -9.282 24.427 7.722 1.00 0.65 H new ATOM 0 HD2 LYS B 3 -8.370 25.388 5.686 1.00 0.78 H new ATOM 0 HD3 LYS B 3 -8.991 26.684 6.689 1.00 0.78 H new ATOM 0 HE2 LYS B 3 -6.766 27.227 5.712 1.00 0.77 H new ATOM 0 HE3 LYS B 3 -6.748 27.251 7.465 1.00 0.77 H new ATOM 0 HZ1 LYS B 3 -4.881 26.036 6.187 1.00 0.76 H new ATOM 0 HZ2 LYS B 3 -5.531 25.310 7.577 1.00 0.76 H new ATOM 0 HZ3 LYS B 3 -6.007 24.773 6.038 1.00 0.76 H new ATOM 73 N PRO B 4 -5.896 23.134 10.288 1.00 0.43 N ATOM 74 CA PRO B 4 -4.554 22.589 10.022 1.00 0.50 C ATOM 75 C PRO B 4 -4.302 22.315 8.530 1.00 0.56 C ATOM 76 O PRO B 4 -4.734 23.075 7.657 1.00 0.59 O ATOM 77 CB PRO B 4 -4.533 21.272 10.817 1.00 0.54 C ATOM 78 CG PRO B 4 -5.741 21.307 11.695 1.00 0.51 C ATOM 79 CD PRO B 4 -6.745 22.162 10.982 1.00 0.45 C ATOM 0 HA PRO B 4 -3.775 23.294 10.312 1.00 0.50 H new ATOM 0 HB2 PRO B 4 -4.560 20.411 10.149 1.00 0.54 H new ATOM 0 HB3 PRO B 4 -3.622 21.187 11.409 1.00 0.54 H new ATOM 0 HG2 PRO B 4 -6.132 20.303 11.862 1.00 0.51 H new ATOM 0 HG3 PRO B 4 -5.500 21.722 12.674 1.00 0.51 H new ATOM 0 HD2 PRO B 4 -7.351 21.582 10.286 1.00 0.45 H new ATOM 0 HD3 PRO B 4 -7.432 22.646 11.676 1.00 0.45 H new ATOM 87 N LEU B 5 -3.598 21.223 8.243 1.00 0.63 N ATOM 88 CA LEU B 5 -3.277 20.839 6.860 1.00 0.72 C ATOM 89 C LEU B 5 -4.502 20.295 6.106 1.00 0.71 C ATOM 90 O LEU B 5 -4.422 19.282 5.416 1.00 0.77 O ATOM 91 CB LEU B 5 -2.152 19.792 6.838 1.00 0.83 C ATOM 92 CG LEU B 5 -0.737 20.315 7.128 1.00 0.93 C ATOM 93 CD1 LEU B 5 -0.406 21.497 6.230 1.00 0.99 C ATOM 94 CD2 LEU B 5 -0.578 20.690 8.595 1.00 0.92 C ATOM 0 H LEU B 5 -3.235 20.582 8.949 1.00 0.63 H new ATOM 0 HA LEU B 5 -2.946 21.744 6.350 1.00 0.72 H new ATOM 0 HB2 LEU B 5 -2.389 19.019 7.569 1.00 0.83 H new ATOM 0 HB3 LEU B 5 -2.147 19.314 5.858 1.00 0.83 H new ATOM 0 HG LEU B 5 -0.033 19.512 6.911 1.00 0.93 H new ATOM 0 HD11 LEU B 5 0.600 21.852 6.452 1.00 0.99 H new ATOM 0 HD12 LEU B 5 -0.460 21.187 5.186 1.00 0.99 H new ATOM 0 HD13 LEU B 5 -1.121 22.300 6.407 1.00 0.99 H new ATOM 0 HD21 LEU B 5 0.434 21.057 8.769 1.00 0.92 H new ATOM 0 HD22 LEU B 5 -1.296 21.469 8.851 1.00 0.92 H new ATOM 0 HD23 LEU B 5 -0.758 19.813 9.216 1.00 0.92 H new ATOM 106 N PHE B 6 -5.629 20.985 6.228 1.00 0.67 N ATOM 107 CA PHE B 6 -6.864 20.582 5.554 1.00 0.72 C ATOM 108 C PHE B 6 -6.931 21.149 4.131 1.00 0.76 C ATOM 109 O PHE B 6 -7.900 21.808 3.759 1.00 0.83 O ATOM 110 CB PHE B 6 -8.087 21.035 6.360 1.00 0.77 C ATOM 111 CG PHE B 6 -8.404 20.154 7.539 1.00 0.80 C ATOM 112 CD1 PHE B 6 -7.397 19.659 8.355 1.00 0.74 C ATOM 113 CD2 PHE B 6 -9.718 19.821 7.831 1.00 0.99 C ATOM 114 CE1 PHE B 6 -7.695 18.851 9.436 1.00 0.85 C ATOM 115 CE2 PHE B 6 -10.021 19.014 8.909 1.00 1.08 C ATOM 116 CZ PHE B 6 -9.009 18.528 9.714 1.00 1.00 C ATOM 0 H PHE B 6 -5.717 21.832 6.790 1.00 0.67 H new ATOM 0 HA PHE B 6 -6.867 19.494 5.487 1.00 0.72 H new ATOM 0 HB2 PHE B 6 -7.919 22.052 6.714 1.00 0.77 H new ATOM 0 HB3 PHE B 6 -8.953 21.066 5.699 1.00 0.77 H new ATOM 0 HD1 PHE B 6 -6.368 19.908 8.143 1.00 0.74 H new ATOM 0 HD2 PHE B 6 -10.515 20.198 7.207 1.00 0.99 H new ATOM 0 HE1 PHE B 6 -6.901 18.472 10.063 1.00 0.85 H new ATOM 0 HE2 PHE B 6 -11.049 18.763 9.123 1.00 1.08 H new ATOM 0 HZ PHE B 6 -9.245 17.897 10.558 1.00 1.00 H new ATOM 126 N TYR B 7 -5.890 20.893 3.344 1.00 0.77 N ATOM 127 CA TYR B 7 -5.824 21.379 1.965 1.00 0.84 C ATOM 128 C TYR B 7 -6.849 20.687 1.060 1.00 0.87 C ATOM 129 O TYR B 7 -7.563 21.347 0.304 1.00 0.98 O ATOM 130 CB TYR B 7 -4.403 21.214 1.406 1.00 0.87 C ATOM 131 CG TYR B 7 -3.657 19.994 1.914 1.00 0.80 C ATOM 132 CD1 TYR B 7 -4.064 18.704 1.592 1.00 0.80 C ATOM 133 CD2 TYR B 7 -2.532 20.141 2.713 1.00 0.79 C ATOM 134 CE1 TYR B 7 -3.373 17.600 2.054 1.00 0.79 C ATOM 135 CE2 TYR B 7 -1.835 19.043 3.177 1.00 0.77 C ATOM 136 CZ TYR B 7 -2.260 17.775 2.845 1.00 0.76 C ATOM 137 OH TYR B 7 -1.568 16.678 3.307 1.00 0.80 O ATOM 0 H TYR B 7 -5.077 20.350 3.637 1.00 0.77 H new ATOM 0 HA TYR B 7 -6.075 22.440 1.980 1.00 0.84 H new ATOM 0 HB2 TYR B 7 -4.459 21.161 0.319 1.00 0.87 H new ATOM 0 HB3 TYR B 7 -3.825 22.105 1.653 1.00 0.87 H new ATOM 0 HD1 TYR B 7 -4.935 18.562 0.970 1.00 0.80 H new ATOM 0 HD2 TYR B 7 -2.195 21.133 2.977 1.00 0.79 H new ATOM 0 HE1 TYR B 7 -3.704 16.605 1.796 1.00 0.79 H new ATOM 0 HE2 TYR B 7 -0.961 19.177 3.797 1.00 0.77 H new ATOM 0 HH TYR B 7 -0.808 16.975 3.850 1.00 0.80 H new ATOM 147 N THR B 8 -6.921 19.360 1.155 1.00 0.81 N ATOM 148 CA THR B 8 -7.861 18.547 0.366 1.00 0.86 C ATOM 149 C THR B 8 -7.812 18.878 -1.130 1.00 0.94 C ATOM 150 O THR B 8 -8.840 18.919 -1.804 1.00 1.04 O ATOM 151 CB THR B 8 -9.311 18.692 0.885 1.00 0.94 C ATOM 152 OG1 THR B 8 -9.788 20.036 0.715 1.00 1.03 O ATOM 153 CG2 THR B 8 -9.379 18.315 2.357 1.00 0.92 C ATOM 0 H THR B 8 -6.330 18.812 1.781 1.00 0.81 H new ATOM 0 HA THR B 8 -7.541 17.513 0.491 1.00 0.86 H new ATOM 0 HB THR B 8 -9.944 18.021 0.305 1.00 0.94 H new ATOM 0 HG1 THR B 8 -9.130 20.555 0.207 1.00 1.03 H new ATOM 0 HG21 THR B 8 -10.404 18.420 2.713 1.00 0.92 H new ATOM 0 HG22 THR B 8 -9.056 17.282 2.483 1.00 0.92 H new ATOM 0 HG23 THR B 8 -8.726 18.972 2.931 1.00 0.92 H new ATOM 161 N ILE B 9 -6.606 19.105 -1.645 1.00 0.93 N ATOM 162 CA ILE B 9 -6.404 19.434 -3.055 1.00 1.03 C ATOM 163 C ILE B 9 -6.553 18.215 -3.981 1.00 1.02 C ATOM 164 O ILE B 9 -5.699 17.961 -4.831 1.00 1.06 O ATOM 165 CB ILE B 9 -5.018 20.076 -3.269 1.00 1.07 C ATOM 166 CG1 ILE B 9 -3.922 19.232 -2.605 1.00 0.98 C ATOM 167 CG2 ILE B 9 -5.007 21.499 -2.726 1.00 1.14 C ATOM 168 CD1 ILE B 9 -2.520 19.754 -2.842 1.00 1.06 C ATOM 0 H ILE B 9 -5.745 19.067 -1.100 1.00 0.93 H new ATOM 0 HA ILE B 9 -7.188 20.144 -3.319 1.00 1.03 H new ATOM 0 HB ILE B 9 -4.814 20.113 -4.339 1.00 1.07 H new ATOM 0 HG12 ILE B 9 -4.108 19.192 -1.532 1.00 0.98 H new ATOM 0 HG13 ILE B 9 -3.987 18.210 -2.979 1.00 0.98 H new ATOM 0 HG21 ILE B 9 -4.023 21.941 -2.883 1.00 1.14 H new ATOM 0 HG22 ILE B 9 -5.759 22.093 -3.246 1.00 1.14 H new ATOM 0 HG23 ILE B 9 -5.231 21.483 -1.659 1.00 1.14 H new ATOM 0 HD11 ILE B 9 -1.801 19.105 -2.342 1.00 1.06 H new ATOM 0 HD12 ILE B 9 -2.313 19.768 -3.912 1.00 1.06 H new ATOM 0 HD13 ILE B 9 -2.436 20.765 -2.443 1.00 1.06 H new ATOM 180 N ASN B 10 -7.658 17.481 -3.819 1.00 1.01 N ATOM 181 CA ASN B 10 -7.954 16.299 -4.638 1.00 1.01 C ATOM 182 C ASN B 10 -6.862 15.227 -4.529 1.00 0.89 C ATOM 183 O ASN B 10 -6.274 14.819 -5.532 1.00 0.90 O ATOM 184 CB ASN B 10 -8.158 16.696 -6.103 1.00 1.15 C ATOM 185 CG ASN B 10 -9.322 17.646 -6.282 1.00 1.28 C ATOM 186 OD1 ASN B 10 -10.455 17.328 -5.943 1.00 1.33 O ATOM 187 ND2 ASN B 10 -9.049 18.825 -6.814 1.00 1.39 N ATOM 0 H ASN B 10 -8.371 17.687 -3.119 1.00 1.01 H new ATOM 0 HA ASN B 10 -8.877 15.867 -4.251 1.00 1.01 H new ATOM 0 HB2 ASN B 10 -7.249 17.163 -6.481 1.00 1.15 H new ATOM 0 HB3 ASN B 10 -8.328 15.800 -6.700 1.00 1.15 H new ATOM 0 HD21 ASN B 10 -9.795 19.506 -6.955 1.00 1.39 H new ATOM 0 HD22 ASN B 10 -8.092 19.054 -7.084 1.00 1.39 H new ATOM 194 N LEU B 11 -6.600 14.765 -3.306 1.00 0.81 N ATOM 195 CA LEU B 11 -5.583 13.734 -3.063 1.00 0.72 C ATOM 196 C LEU B 11 -6.063 12.344 -3.510 1.00 0.68 C ATOM 197 O LEU B 11 -5.964 11.370 -2.762 1.00 0.67 O ATOM 198 CB LEU B 11 -5.193 13.687 -1.577 1.00 0.69 C ATOM 199 CG LEU B 11 -4.336 14.852 -1.065 1.00 0.73 C ATOM 200 CD1 LEU B 11 -3.140 15.085 -1.976 1.00 0.77 C ATOM 201 CD2 LEU B 11 -5.164 16.120 -0.928 1.00 0.82 C ATOM 0 H LEU B 11 -7.078 15.088 -2.465 1.00 0.81 H new ATOM 0 HA LEU B 11 -4.710 14.005 -3.656 1.00 0.72 H new ATOM 0 HB2 LEU B 11 -6.107 13.647 -0.984 1.00 0.69 H new ATOM 0 HB3 LEU B 11 -4.653 12.758 -1.394 1.00 0.69 H new ATOM 0 HG LEU B 11 -3.964 14.585 -0.076 1.00 0.73 H new ATOM 0 HD11 LEU B 11 -2.547 15.916 -1.593 1.00 0.77 H new ATOM 0 HD12 LEU B 11 -2.526 14.185 -2.008 1.00 0.77 H new ATOM 0 HD13 LEU B 11 -3.489 15.321 -2.981 1.00 0.77 H new ATOM 0 HD21 LEU B 11 -4.532 16.930 -0.563 1.00 0.82 H new ATOM 0 HD22 LEU B 11 -5.577 16.391 -1.899 1.00 0.82 H new ATOM 0 HD23 LEU B 11 -5.977 15.949 -0.223 1.00 0.82 H new ATOM 213 N ILE B 12 -6.581 12.256 -4.731 1.00 0.70 N ATOM 214 CA ILE B 12 -7.078 10.992 -5.271 1.00 0.70 C ATOM 215 C ILE B 12 -5.936 10.005 -5.562 1.00 0.61 C ATOM 216 O ILE B 12 -6.071 8.804 -5.323 1.00 0.58 O ATOM 217 CB ILE B 12 -7.925 11.223 -6.551 1.00 0.81 C ATOM 218 CG1 ILE B 12 -8.452 9.895 -7.106 1.00 0.86 C ATOM 219 CG2 ILE B 12 -7.126 11.969 -7.613 1.00 0.82 C ATOM 220 CD1 ILE B 12 -9.420 9.190 -6.179 1.00 0.94 C ATOM 0 H ILE B 12 -6.668 13.047 -5.369 1.00 0.70 H new ATOM 0 HA ILE B 12 -7.716 10.551 -4.505 1.00 0.70 H new ATOM 0 HB ILE B 12 -8.779 11.841 -6.275 1.00 0.81 H new ATOM 0 HG12 ILE B 12 -8.946 10.080 -8.060 1.00 0.86 H new ATOM 0 HG13 ILE B 12 -7.608 9.235 -7.307 1.00 0.86 H new ATOM 0 HG21 ILE B 12 -7.745 12.116 -8.498 1.00 0.82 H new ATOM 0 HG22 ILE B 12 -6.816 12.938 -7.222 1.00 0.82 H new ATOM 0 HG23 ILE B 12 -6.244 11.387 -7.880 1.00 0.82 H new ATOM 0 HD11 ILE B 12 -9.750 8.258 -6.638 1.00 0.94 H new ATOM 0 HD12 ILE B 12 -8.925 8.972 -5.233 1.00 0.94 H new ATOM 0 HD13 ILE B 12 -10.283 9.831 -5.998 1.00 0.94 H new ATOM 232 N ILE B 13 -4.813 10.516 -6.073 1.00 0.60 N ATOM 233 CA ILE B 13 -3.656 9.674 -6.394 1.00 0.54 C ATOM 234 C ILE B 13 -3.143 8.908 -5.158 1.00 0.48 C ATOM 235 O ILE B 13 -3.184 7.677 -5.137 1.00 0.43 O ATOM 236 CB ILE B 13 -2.513 10.506 -7.019 1.00 0.58 C ATOM 237 CG1 ILE B 13 -3.001 11.206 -8.292 1.00 0.67 C ATOM 238 CG2 ILE B 13 -1.311 9.623 -7.319 1.00 0.58 C ATOM 239 CD1 ILE B 13 -1.978 12.135 -8.909 1.00 0.72 C ATOM 0 H ILE B 13 -4.680 11.507 -6.273 1.00 0.60 H new ATOM 0 HA ILE B 13 -3.993 8.941 -7.127 1.00 0.54 H new ATOM 0 HB ILE B 13 -2.205 11.267 -6.302 1.00 0.58 H new ATOM 0 HG12 ILE B 13 -3.281 10.451 -9.026 1.00 0.67 H new ATOM 0 HG13 ILE B 13 -3.901 11.775 -8.060 1.00 0.67 H new ATOM 0 HG21 ILE B 13 -0.517 10.227 -7.758 1.00 0.58 H new ATOM 0 HG22 ILE B 13 -0.953 9.169 -6.395 1.00 0.58 H new ATOM 0 HG23 ILE B 13 -1.601 8.839 -8.019 1.00 0.58 H new ATOM 0 HD11 ILE B 13 -2.396 12.593 -9.805 1.00 0.72 H new ATOM 0 HD12 ILE B 13 -1.715 12.913 -8.193 1.00 0.72 H new ATOM 0 HD13 ILE B 13 -1.085 11.569 -9.174 1.00 0.72 H new ATOM 251 N PRO B 14 -2.672 9.604 -4.097 1.00 0.50 N ATOM 252 CA PRO B 14 -2.189 8.934 -2.882 1.00 0.47 C ATOM 253 C PRO B 14 -3.237 7.980 -2.303 1.00 0.45 C ATOM 254 O PRO B 14 -2.911 6.879 -1.862 1.00 0.43 O ATOM 255 CB PRO B 14 -1.908 10.085 -1.906 1.00 0.54 C ATOM 256 CG PRO B 14 -2.582 11.279 -2.493 1.00 0.59 C ATOM 257 CD PRO B 14 -2.578 11.066 -3.977 1.00 0.57 C ATOM 0 HA PRO B 14 -1.312 8.318 -3.080 1.00 0.47 H new ATOM 0 HB2 PRO B 14 -2.299 9.862 -0.913 1.00 0.54 H new ATOM 0 HB3 PRO B 14 -0.837 10.254 -1.796 1.00 0.54 H new ATOM 0 HG2 PRO B 14 -3.600 11.378 -2.115 1.00 0.59 H new ATOM 0 HG3 PRO B 14 -2.054 12.195 -2.229 1.00 0.59 H new ATOM 0 HD2 PRO B 14 -3.418 11.566 -4.460 1.00 0.57 H new ATOM 0 HD3 PRO B 14 -1.669 11.452 -4.438 1.00 0.57 H new ATOM 265 N CYS B 15 -4.500 8.412 -2.329 1.00 0.50 N ATOM 266 CA CYS B 15 -5.608 7.602 -1.823 1.00 0.52 C ATOM 267 C CYS B 15 -5.754 6.295 -2.608 1.00 0.46 C ATOM 268 O CYS B 15 -5.825 5.217 -2.013 1.00 0.44 O ATOM 269 CB CYS B 15 -6.920 8.387 -1.886 1.00 0.62 C ATOM 270 SG CYS B 15 -8.359 7.470 -1.285 1.00 0.71 S ATOM 0 H CYS B 15 -4.780 9.321 -2.697 1.00 0.50 H new ATOM 0 HA CYS B 15 -5.383 7.356 -0.785 1.00 0.52 H new ATOM 0 HB2 CYS B 15 -6.813 9.300 -1.300 1.00 0.62 H new ATOM 0 HB3 CYS B 15 -7.100 8.690 -2.917 1.00 0.62 H new ATOM 0 HG CYS B 15 -9.419 8.217 -1.376 1.00 0.71 H new ATOM 276 N VAL B 16 -5.792 6.379 -3.940 1.00 0.45 N ATOM 277 CA VAL B 16 -5.928 5.175 -4.758 1.00 0.43 C ATOM 278 C VAL B 16 -4.708 4.257 -4.591 1.00 0.36 C ATOM 279 O VAL B 16 -4.855 3.035 -4.522 1.00 0.37 O ATOM 280 CB VAL B 16 -6.184 5.491 -6.256 1.00 0.49 C ATOM 281 CG1 VAL B 16 -4.964 6.090 -6.927 1.00 0.49 C ATOM 282 CG2 VAL B 16 -6.643 4.242 -6.996 1.00 0.53 C ATOM 0 H VAL B 16 -5.732 7.251 -4.466 1.00 0.45 H new ATOM 0 HA VAL B 16 -6.811 4.650 -4.395 1.00 0.43 H new ATOM 0 HB VAL B 16 -6.977 6.237 -6.299 1.00 0.49 H new ATOM 0 HG11 VAL B 16 -5.188 6.295 -7.974 1.00 0.49 H new ATOM 0 HG12 VAL B 16 -4.692 7.019 -6.425 1.00 0.49 H new ATOM 0 HG13 VAL B 16 -4.133 5.387 -6.865 1.00 0.49 H new ATOM 0 HG21 VAL B 16 -6.817 4.484 -8.044 1.00 0.53 H new ATOM 0 HG22 VAL B 16 -5.874 3.473 -6.924 1.00 0.53 H new ATOM 0 HG23 VAL B 16 -7.567 3.874 -6.550 1.00 0.53 H new ATOM 292 N LEU B 17 -3.508 4.842 -4.501 1.00 0.34 N ATOM 293 CA LEU B 17 -2.292 4.056 -4.317 1.00 0.34 C ATOM 294 C LEU B 17 -2.319 3.293 -2.989 1.00 0.34 C ATOM 295 O LEU B 17 -2.140 2.074 -2.968 1.00 0.35 O ATOM 296 CB LEU B 17 -1.066 4.964 -4.362 1.00 0.40 C ATOM 297 CG LEU B 17 -0.968 5.849 -5.600 1.00 0.44 C ATOM 298 CD1 LEU B 17 0.284 6.705 -5.542 1.00 0.53 C ATOM 299 CD2 LEU B 17 -0.996 5.005 -6.865 1.00 0.48 C ATOM 0 H LEU B 17 -3.358 5.850 -4.553 1.00 0.34 H new ATOM 0 HA LEU B 17 -2.238 3.331 -5.129 1.00 0.34 H new ATOM 0 HB2 LEU B 17 -1.071 5.601 -3.477 1.00 0.40 H new ATOM 0 HB3 LEU B 17 -0.171 4.345 -4.304 1.00 0.40 H new ATOM 0 HG LEU B 17 -1.832 6.514 -5.621 1.00 0.44 H new ATOM 0 HD11 LEU B 17 0.339 7.331 -6.433 1.00 0.53 H new ATOM 0 HD12 LEU B 17 0.251 7.338 -4.655 1.00 0.53 H new ATOM 0 HD13 LEU B 17 1.163 6.062 -5.496 1.00 0.53 H new ATOM 0 HD21 LEU B 17 -0.925 5.655 -7.737 1.00 0.48 H new ATOM 0 HD22 LEU B 17 -0.154 4.312 -6.859 1.00 0.48 H new ATOM 0 HD23 LEU B 17 -1.929 4.442 -6.906 1.00 0.48 H new ATOM 311 N ILE B 18 -2.555 4.005 -1.881 1.00 0.37 N ATOM 312 CA ILE B 18 -2.607 3.355 -0.570 1.00 0.41 C ATOM 313 C ILE B 18 -3.753 2.345 -0.500 1.00 0.40 C ATOM 314 O ILE B 18 -3.605 1.279 0.097 1.00 0.42 O ATOM 315 CB ILE B 18 -2.675 4.370 0.604 1.00 0.49 C ATOM 316 CG1 ILE B 18 -3.951 5.210 0.572 1.00 0.52 C ATOM 317 CG2 ILE B 18 -1.450 5.270 0.593 1.00 0.54 C ATOM 318 CD1 ILE B 18 -5.091 4.598 1.351 1.00 0.57 C ATOM 0 H ILE B 18 -2.710 5.013 -1.866 1.00 0.37 H new ATOM 0 HA ILE B 18 -1.668 2.814 -0.454 1.00 0.41 H new ATOM 0 HB ILE B 18 -2.692 3.794 1.529 1.00 0.49 H new ATOM 0 HG12 ILE B 18 -3.736 6.200 0.974 1.00 0.52 H new ATOM 0 HG13 ILE B 18 -4.261 5.347 -0.464 1.00 0.52 H new ATOM 0 HG21 ILE B 18 -1.510 5.977 1.421 1.00 0.54 H new ATOM 0 HG22 ILE B 18 -0.551 4.663 0.699 1.00 0.54 H new ATOM 0 HG23 ILE B 18 -1.409 5.817 -0.349 1.00 0.54 H new ATOM 0 HD11 ILE B 18 -5.965 5.246 1.286 1.00 0.57 H new ATOM 0 HD12 ILE B 18 -5.332 3.620 0.935 1.00 0.57 H new ATOM 0 HD13 ILE B 18 -4.799 4.486 2.395 1.00 0.57 H new ATOM 330 N THR B 19 -4.883 2.664 -1.135 1.00 0.39 N ATOM 331 CA THR B 19 -6.025 1.749 -1.155 1.00 0.42 C ATOM 332 C THR B 19 -5.663 0.473 -1.913 1.00 0.39 C ATOM 333 O THR B 19 -5.921 -0.634 -1.443 1.00 0.43 O ATOM 334 CB THR B 19 -7.271 2.389 -1.808 1.00 0.48 C ATOM 335 OG1 THR B 19 -7.633 3.586 -1.108 1.00 0.57 O ATOM 336 CG2 THR B 19 -8.450 1.426 -1.803 1.00 0.57 C ATOM 0 H THR B 19 -5.031 3.540 -1.637 1.00 0.39 H new ATOM 0 HA THR B 19 -6.267 1.515 -0.118 1.00 0.42 H new ATOM 0 HB THR B 19 -7.021 2.628 -2.842 1.00 0.48 H new ATOM 0 HG1 THR B 19 -6.892 4.226 -1.148 1.00 0.57 H new ATOM 0 HG21 THR B 19 -9.312 1.904 -2.269 1.00 0.57 H new ATOM 0 HG22 THR B 19 -8.188 0.527 -2.361 1.00 0.57 H new ATOM 0 HG23 THR B 19 -8.695 1.157 -0.776 1.00 0.57 H new ATOM 344 N SER B 20 -5.041 0.642 -3.082 1.00 0.36 N ATOM 345 CA SER B 20 -4.615 -0.491 -3.907 1.00 0.38 C ATOM 346 C SER B 20 -3.627 -1.368 -3.146 1.00 0.39 C ATOM 347 O SER B 20 -3.812 -2.580 -3.051 1.00 0.42 O ATOM 348 CB SER B 20 -3.971 -0.003 -5.207 1.00 0.41 C ATOM 349 OG SER B 20 -4.870 0.799 -5.956 1.00 0.45 O ATOM 0 H SER B 20 -4.821 1.555 -3.480 1.00 0.36 H new ATOM 0 HA SER B 20 -5.500 -1.079 -4.149 1.00 0.38 H new ATOM 0 HB2 SER B 20 -3.073 0.570 -4.978 1.00 0.41 H new ATOM 0 HB3 SER B 20 -3.659 -0.859 -5.805 1.00 0.41 H new ATOM 0 HG SER B 20 -5.024 1.645 -5.486 1.00 0.45 H new ATOM 355 N LEU B 21 -2.587 -0.748 -2.585 1.00 0.39 N ATOM 356 CA LEU B 21 -1.590 -1.484 -1.810 1.00 0.45 C ATOM 357 C LEU B 21 -2.245 -2.189 -0.620 1.00 0.44 C ATOM 358 O LEU B 21 -1.974 -3.372 -0.359 1.00 0.49 O ATOM 359 CB LEU B 21 -0.474 -0.550 -1.325 1.00 0.51 C ATOM 360 CG LEU B 21 0.714 -0.390 -2.283 1.00 0.60 C ATOM 361 CD1 LEU B 21 1.356 -1.741 -2.560 1.00 0.70 C ATOM 362 CD2 LEU B 21 0.285 0.270 -3.585 1.00 0.57 C ATOM 0 H LEU B 21 -2.415 0.255 -2.653 1.00 0.39 H new ATOM 0 HA LEU B 21 -1.148 -2.238 -2.462 1.00 0.45 H new ATOM 0 HB2 LEU B 21 -0.903 0.434 -1.138 1.00 0.51 H new ATOM 0 HB3 LEU B 21 -0.102 -0.922 -0.371 1.00 0.51 H new ATOM 0 HG LEU B 21 1.449 0.257 -1.804 1.00 0.60 H new ATOM 0 HD11 LEU B 21 2.197 -1.611 -3.241 1.00 0.70 H new ATOM 0 HD12 LEU B 21 1.710 -2.174 -1.625 1.00 0.70 H new ATOM 0 HD13 LEU B 21 0.622 -2.407 -3.013 1.00 0.70 H new ATOM 0 HD21 LEU B 21 1.148 0.370 -4.244 1.00 0.57 H new ATOM 0 HD22 LEU B 21 -0.474 -0.343 -4.071 1.00 0.57 H new ATOM 0 HD23 LEU B 21 -0.127 1.257 -3.374 1.00 0.57 H new ATOM 374 N ALA B 22 -3.130 -1.474 0.086 1.00 0.41 N ATOM 375 CA ALA B 22 -3.829 -2.065 1.219 1.00 0.43 C ATOM 376 C ALA B 22 -4.621 -3.277 0.769 1.00 0.43 C ATOM 377 O ALA B 22 -4.342 -4.361 1.214 1.00 0.47 O ATOM 378 CB ALA B 22 -4.743 -1.068 1.913 1.00 0.46 C ATOM 0 H ALA B 22 -3.372 -0.502 -0.108 1.00 0.41 H new ATOM 0 HA ALA B 22 -3.075 -2.372 1.943 1.00 0.43 H new ATOM 0 HB1 ALA B 22 -5.242 -1.554 2.751 1.00 0.46 H new ATOM 0 HB2 ALA B 22 -4.153 -0.228 2.280 1.00 0.46 H new ATOM 0 HB3 ALA B 22 -5.490 -0.706 1.206 1.00 0.46 H new ATOM 384 N ILE B 23 -5.570 -3.094 -0.144 1.00 0.41 N ATOM 385 CA ILE B 23 -6.374 -4.212 -0.673 1.00 0.44 C ATOM 386 C ILE B 23 -5.477 -5.366 -1.156 1.00 0.47 C ATOM 387 O ILE B 23 -5.794 -6.533 -0.947 1.00 0.52 O ATOM 388 CB ILE B 23 -7.281 -3.734 -1.834 1.00 0.47 C ATOM 389 CG1 ILE B 23 -8.323 -2.735 -1.317 1.00 0.51 C ATOM 390 CG2 ILE B 23 -7.961 -4.906 -2.527 1.00 0.55 C ATOM 391 CD1 ILE B 23 -9.216 -3.289 -0.225 1.00 0.60 C ATOM 0 H ILE B 23 -5.808 -2.184 -0.539 1.00 0.41 H new ATOM 0 HA ILE B 23 -7.000 -4.578 0.141 1.00 0.44 H new ATOM 0 HB ILE B 23 -6.650 -3.236 -2.570 1.00 0.47 H new ATOM 0 HG12 ILE B 23 -7.809 -1.852 -0.939 1.00 0.51 H new ATOM 0 HG13 ILE B 23 -8.945 -2.409 -2.151 1.00 0.51 H new ATOM 0 HG21 ILE B 23 -8.590 -4.535 -3.336 1.00 0.55 H new ATOM 0 HG22 ILE B 23 -7.204 -5.577 -2.934 1.00 0.55 H new ATOM 0 HG23 ILE B 23 -8.577 -5.446 -1.808 1.00 0.55 H new ATOM 0 HD11 ILE B 23 -9.926 -2.523 0.088 1.00 0.60 H new ATOM 0 HD12 ILE B 23 -9.760 -4.155 -0.604 1.00 0.60 H new ATOM 0 HD13 ILE B 23 -8.606 -3.588 0.627 1.00 0.60 H new ATOM 403 N LEU B 24 -4.346 -5.033 -1.780 1.00 0.49 N ATOM 404 CA LEU B 24 -3.405 -6.048 -2.259 1.00 0.57 C ATOM 405 C LEU B 24 -2.899 -6.919 -1.098 1.00 0.61 C ATOM 406 O LEU B 24 -2.891 -8.146 -1.189 1.00 0.67 O ATOM 407 CB LEU B 24 -2.224 -5.381 -2.970 1.00 0.61 C ATOM 408 CG LEU B 24 -1.202 -6.339 -3.586 1.00 0.74 C ATOM 409 CD1 LEU B 24 -1.841 -7.163 -4.694 1.00 0.81 C ATOM 410 CD2 LEU B 24 -0.004 -5.566 -4.115 1.00 0.80 C ATOM 0 H LEU B 24 -4.060 -4.072 -1.965 1.00 0.49 H new ATOM 0 HA LEU B 24 -3.929 -6.691 -2.966 1.00 0.57 H new ATOM 0 HB2 LEU B 24 -2.613 -4.736 -3.758 1.00 0.61 H new ATOM 0 HB3 LEU B 24 -1.709 -4.737 -2.257 1.00 0.61 H new ATOM 0 HG LEU B 24 -0.856 -7.022 -2.810 1.00 0.74 H new ATOM 0 HD11 LEU B 24 -1.099 -7.838 -5.120 1.00 0.81 H new ATOM 0 HD12 LEU B 24 -2.668 -7.744 -4.285 1.00 0.81 H new ATOM 0 HD13 LEU B 24 -2.215 -6.498 -5.472 1.00 0.81 H new ATOM 0 HD21 LEU B 24 0.714 -6.261 -4.550 1.00 0.80 H new ATOM 0 HD22 LEU B 24 -0.334 -4.861 -4.878 1.00 0.80 H new ATOM 0 HD23 LEU B 24 0.468 -5.022 -3.297 1.00 0.80 H new ATOM 422 N VAL B 25 -2.487 -6.277 -0.004 1.00 0.58 N ATOM 423 CA VAL B 25 -1.997 -7.009 1.177 1.00 0.64 C ATOM 424 C VAL B 25 -3.162 -7.474 2.073 1.00 0.61 C ATOM 425 O VAL B 25 -3.157 -8.575 2.623 1.00 0.68 O ATOM 426 CB VAL B 25 -1.037 -6.130 2.009 1.00 0.69 C ATOM 427 CG1 VAL B 25 -0.502 -6.888 3.215 1.00 0.78 C ATOM 428 CG2 VAL B 25 0.107 -5.622 1.144 1.00 0.75 C ATOM 0 H VAL B 25 -2.480 -5.262 0.094 1.00 0.58 H new ATOM 0 HA VAL B 25 -1.462 -7.885 0.812 1.00 0.64 H new ATOM 0 HB VAL B 25 -1.601 -5.273 2.377 1.00 0.69 H new ATOM 0 HG11 VAL B 25 0.171 -6.243 3.781 1.00 0.78 H new ATOM 0 HG12 VAL B 25 -1.333 -7.193 3.851 1.00 0.78 H new ATOM 0 HG13 VAL B 25 0.040 -7.772 2.878 1.00 0.78 H new ATOM 0 HG21 VAL B 25 0.773 -5.005 1.747 1.00 0.75 H new ATOM 0 HG22 VAL B 25 0.663 -6.469 0.742 1.00 0.75 H new ATOM 0 HG23 VAL B 25 -0.294 -5.028 0.323 1.00 0.75 H new ATOM 438 N PHE B 26 -4.144 -6.596 2.206 1.00 0.53 N ATOM 439 CA PHE B 26 -5.345 -6.802 3.009 1.00 0.52 C ATOM 440 C PHE B 26 -6.382 -7.658 2.278 1.00 0.51 C ATOM 441 O PHE B 26 -6.163 -8.835 1.994 1.00 0.55 O ATOM 442 CB PHE B 26 -5.964 -5.425 3.313 1.00 0.52 C ATOM 443 CG PHE B 26 -5.293 -4.654 4.418 1.00 0.58 C ATOM 444 CD1 PHE B 26 -3.913 -4.505 4.447 1.00 0.62 C ATOM 445 CD2 PHE B 26 -6.045 -4.074 5.427 1.00 0.66 C ATOM 446 CE1 PHE B 26 -3.299 -3.796 5.461 1.00 0.71 C ATOM 447 CE2 PHE B 26 -5.435 -3.363 6.443 1.00 0.76 C ATOM 448 CZ PHE B 26 -4.061 -3.226 6.461 1.00 0.77 C ATOM 0 H PHE B 26 -4.129 -5.688 1.742 1.00 0.53 H new ATOM 0 HA PHE B 26 -5.063 -7.326 3.922 1.00 0.52 H new ATOM 0 HB2 PHE B 26 -5.939 -4.824 2.404 1.00 0.52 H new ATOM 0 HB3 PHE B 26 -7.013 -5.565 3.574 1.00 0.52 H new ATOM 0 HD1 PHE B 26 -3.312 -4.949 3.667 1.00 0.62 H new ATOM 0 HD2 PHE B 26 -7.120 -4.179 5.419 1.00 0.66 H new ATOM 0 HE1 PHE B 26 -2.224 -3.688 5.471 1.00 0.71 H new ATOM 0 HE2 PHE B 26 -6.033 -2.915 7.223 1.00 0.76 H new ATOM 0 HZ PHE B 26 -3.583 -2.674 7.257 1.00 0.77 H new ATOM 458 N TYR B 27 -7.515 -7.022 1.984 1.00 0.51 N ATOM 459 CA TYR B 27 -8.638 -7.640 1.279 1.00 0.56 C ATOM 460 C TYR B 27 -9.182 -8.887 1.986 1.00 0.57 C ATOM 461 O TYR B 27 -8.897 -10.020 1.594 1.00 0.60 O ATOM 462 CB TYR B 27 -8.255 -7.978 -0.159 1.00 0.61 C ATOM 463 CG TYR B 27 -9.423 -7.890 -1.102 1.00 0.67 C ATOM 464 CD1 TYR B 27 -10.379 -6.897 -0.943 1.00 0.69 C ATOM 465 CD2 TYR B 27 -9.574 -8.789 -2.143 1.00 0.76 C ATOM 466 CE1 TYR B 27 -11.458 -6.805 -1.791 1.00 0.77 C ATOM 467 CE2 TYR B 27 -10.650 -8.704 -3.003 1.00 0.84 C ATOM 468 CZ TYR B 27 -11.592 -7.710 -2.823 1.00 0.83 C ATOM 469 OH TYR B 27 -12.674 -7.629 -3.665 1.00 0.92 O ATOM 0 H TYR B 27 -7.682 -6.047 2.233 1.00 0.51 H new ATOM 0 HA TYR B 27 -9.439 -6.901 1.278 1.00 0.56 H new ATOM 0 HB2 TYR B 27 -7.471 -7.298 -0.492 1.00 0.61 H new ATOM 0 HB3 TYR B 27 -7.839 -8.985 -0.194 1.00 0.61 H new ATOM 0 HD1 TYR B 27 -10.274 -6.184 -0.139 1.00 0.69 H new ATOM 0 HD2 TYR B 27 -8.840 -9.568 -2.284 1.00 0.76 H new ATOM 0 HE1 TYR B 27 -12.196 -6.029 -1.650 1.00 0.77 H new ATOM 0 HE2 TYR B 27 -10.755 -9.411 -3.813 1.00 0.84 H new ATOM 0 HH TYR B 27 -13.475 -7.949 -3.200 1.00 0.92 H new ATOM 479 N LEU B 28 -9.991 -8.668 3.018 1.00 0.70 N ATOM 480 CA LEU B 28 -10.598 -9.771 3.761 1.00 0.77 C ATOM 481 C LEU B 28 -11.583 -10.542 2.873 1.00 0.75 C ATOM 482 O LEU B 28 -12.404 -9.942 2.175 1.00 0.80 O ATOM 483 CB LEU B 28 -11.319 -9.258 5.018 1.00 0.99 C ATOM 484 CG LEU B 28 -10.416 -8.770 6.163 1.00 1.13 C ATOM 485 CD1 LEU B 28 -9.355 -9.811 6.495 1.00 1.12 C ATOM 486 CD2 LEU B 28 -9.771 -7.432 5.827 1.00 1.18 C ATOM 0 H LEU B 28 -10.242 -7.740 3.359 1.00 0.70 H new ATOM 0 HA LEU B 28 -9.798 -10.444 4.071 1.00 0.77 H new ATOM 0 HB2 LEU B 28 -11.976 -8.439 4.726 1.00 0.99 H new ATOM 0 HB3 LEU B 28 -11.955 -10.057 5.399 1.00 0.99 H new ATOM 0 HG LEU B 28 -11.043 -8.626 7.043 1.00 1.13 H new ATOM 0 HD11 LEU B 28 -8.728 -9.445 7.308 1.00 1.12 H new ATOM 0 HD12 LEU B 28 -9.839 -10.739 6.800 1.00 1.12 H new ATOM 0 HD13 LEU B 28 -8.738 -9.995 5.615 1.00 1.12 H new ATOM 0 HD21 LEU B 28 -9.139 -7.114 6.656 1.00 1.18 H new ATOM 0 HD22 LEU B 28 -9.164 -7.536 4.928 1.00 1.18 H new ATOM 0 HD23 LEU B 28 -10.548 -6.686 5.656 1.00 1.18 H new ATOM 498 N PRO B 29 -11.500 -11.887 2.878 1.00 0.77 N ATOM 499 CA PRO B 29 -12.370 -12.759 2.063 1.00 0.90 C ATOM 500 C PRO B 29 -13.854 -12.701 2.461 1.00 1.06 C ATOM 501 O PRO B 29 -14.414 -13.678 2.958 1.00 1.36 O ATOM 502 CB PRO B 29 -11.810 -14.168 2.315 1.00 1.04 C ATOM 503 CG PRO B 29 -10.454 -13.955 2.896 1.00 0.94 C ATOM 504 CD PRO B 29 -10.537 -12.670 3.664 1.00 0.80 C ATOM 0 HA PRO B 29 -12.357 -12.450 1.018 1.00 0.90 H new ATOM 0 HB2 PRO B 29 -12.447 -14.728 2.999 1.00 1.04 H new ATOM 0 HB3 PRO B 29 -11.756 -14.741 1.389 1.00 1.04 H new ATOM 0 HG2 PRO B 29 -10.173 -14.783 3.547 1.00 0.94 H new ATOM 0 HG3 PRO B 29 -9.698 -13.895 2.113 1.00 0.94 H new ATOM 0 HD2 PRO B 29 -10.883 -12.830 4.685 1.00 0.80 H new ATOM 0 HD3 PRO B 29 -9.569 -12.174 3.729 1.00 0.80 H new ATOM 512 N SER B 30 -14.484 -11.552 2.240 1.00 0.95 N ATOM 513 CA SER B 30 -15.897 -11.372 2.575 1.00 1.15 C ATOM 514 C SER B 30 -16.587 -10.444 1.571 1.00 1.04 C ATOM 515 O SER B 30 -17.356 -9.556 1.947 1.00 1.16 O ATOM 516 CB SER B 30 -16.041 -10.812 3.995 1.00 1.37 C ATOM 517 OG SER B 30 -17.406 -10.632 4.342 1.00 1.63 O ATOM 0 H SER B 30 -14.041 -10.730 1.830 1.00 0.95 H new ATOM 0 HA SER B 30 -16.381 -12.347 2.527 1.00 1.15 H new ATOM 0 HB2 SER B 30 -15.569 -11.491 4.706 1.00 1.37 H new ATOM 0 HB3 SER B 30 -15.516 -9.859 4.068 1.00 1.37 H new ATOM 0 HG SER B 30 -17.848 -10.085 3.660 1.00 1.63 H new ATOM 523 N ASP B 31 -16.309 -10.663 0.290 1.00 0.87 N ATOM 524 CA ASP B 31 -16.900 -9.860 -0.779 1.00 0.78 C ATOM 525 C ASP B 31 -18.413 -10.077 -0.866 1.00 0.84 C ATOM 526 O ASP B 31 -18.891 -11.212 -0.886 1.00 0.91 O ATOM 527 CB ASP B 31 -16.244 -10.207 -2.113 1.00 0.66 C ATOM 528 CG ASP B 31 -14.789 -9.796 -2.156 1.00 0.72 C ATOM 529 OD1 ASP B 31 -14.519 -8.579 -2.247 1.00 0.83 O ATOM 530 OD2 ASP B 31 -13.918 -10.686 -2.084 1.00 0.84 O ATOM 0 H ASP B 31 -15.675 -11.393 -0.036 1.00 0.87 H new ATOM 0 HA ASP B 31 -16.723 -8.809 -0.551 1.00 0.78 H new ATOM 0 HB2 ASP B 31 -16.322 -11.280 -2.287 1.00 0.66 H new ATOM 0 HB3 ASP B 31 -16.784 -9.713 -2.921 1.00 0.66 H new ATOM 535 N CYS B 32 -19.162 -8.982 -0.917 1.00 0.93 N ATOM 536 CA CYS B 32 -20.617 -9.058 -1.001 1.00 1.07 C ATOM 537 C CYS B 32 -21.067 -9.535 -2.381 1.00 0.84 C ATOM 538 O CYS B 32 -20.854 -8.854 -3.384 1.00 0.83 O ATOM 539 CB CYS B 32 -21.241 -7.695 -0.694 1.00 1.36 C ATOM 540 SG CYS B 32 -23.049 -7.678 -0.757 1.00 1.59 S ATOM 0 H CYS B 32 -18.788 -8.033 -0.902 1.00 0.93 H new ATOM 0 HA CYS B 32 -20.955 -9.782 -0.260 1.00 1.07 H new ATOM 0 HB2 CYS B 32 -20.920 -7.376 0.297 1.00 1.36 H new ATOM 0 HB3 CYS B 32 -20.857 -6.963 -1.405 1.00 1.36 H new ATOM 0 HG CYS B 32 -23.482 -6.483 -0.482 1.00 1.59 H new ATOM 546 N GLY B 33 -21.693 -10.706 -2.422 1.00 0.99 N ATOM 547 CA GLY B 33 -22.166 -11.253 -3.682 1.00 0.97 C ATOM 548 C GLY B 33 -23.346 -10.485 -4.248 1.00 1.05 C ATOM 549 O GLY B 33 -24.330 -10.236 -3.549 1.00 1.52 O ATOM 0 H GLY B 33 -21.882 -11.287 -1.605 1.00 0.99 H new ATOM 0 HA2 GLY B 33 -21.351 -11.244 -4.406 1.00 0.97 H new ATOM 0 HA3 GLY B 33 -22.452 -12.295 -3.537 1.00 0.97 H new ATOM 553 N GLU B 34 -23.247 -10.104 -5.516 1.00 0.94 N ATOM 554 CA GLU B 34 -24.313 -9.358 -6.172 1.00 1.36 C ATOM 555 C GLU B 34 -25.496 -10.269 -6.506 1.00 1.58 C ATOM 556 O GLU B 34 -25.350 -11.251 -7.232 1.00 1.53 O ATOM 557 CB GLU B 34 -23.787 -8.696 -7.446 1.00 1.55 C ATOM 558 CG GLU B 34 -24.744 -7.673 -8.032 1.00 2.13 C ATOM 559 CD GLU B 34 -25.002 -6.517 -7.086 1.00 2.55 C ATOM 560 OE1 GLU B 34 -24.039 -5.801 -6.743 1.00 2.71 O ATOM 561 OE2 GLU B 34 -26.168 -6.333 -6.677 1.00 2.84 O ATOM 0 H GLU B 34 -22.441 -10.299 -6.109 1.00 0.94 H new ATOM 0 HA GLU B 34 -24.659 -8.586 -5.484 1.00 1.36 H new ATOM 0 HB2 GLU B 34 -22.836 -8.210 -7.228 1.00 1.55 H new ATOM 0 HB3 GLU B 34 -23.588 -9.466 -8.192 1.00 1.55 H new ATOM 0 HG2 GLU B 34 -24.335 -7.290 -8.967 1.00 2.13 H new ATOM 0 HG3 GLU B 34 -25.689 -8.160 -8.273 1.00 2.13 H new ATOM 568 N LYS B 35 -26.664 -9.932 -5.976 1.00 2.12 N ATOM 569 CA LYS B 35 -27.876 -10.719 -6.221 1.00 2.53 C ATOM 570 C LYS B 35 -28.639 -10.201 -7.451 1.00 2.84 C ATOM 571 O LYS B 35 -28.752 -8.959 -7.606 1.00 3.03 O ATOM 572 CB LYS B 35 -28.796 -10.709 -4.986 1.00 2.97 C ATOM 573 CG LYS B 35 -29.465 -9.367 -4.712 1.00 3.37 C ATOM 574 CD LYS B 35 -28.481 -8.329 -4.195 1.00 3.18 C ATOM 575 CE LYS B 35 -28.823 -6.942 -4.712 1.00 3.61 C ATOM 576 NZ LYS B 35 -28.601 -6.832 -6.182 1.00 3.49 N ATOM 577 OXT LYS B 35 -29.122 -11.037 -8.244 1.00 3.02 O ATOM 0 H LYS B 35 -26.803 -9.121 -5.374 1.00 2.12 H new ATOM 0 HA LYS B 35 -27.565 -11.745 -6.418 1.00 2.53 H new ATOM 0 HB2 LYS B 35 -29.569 -11.467 -5.117 1.00 2.97 H new ATOM 0 HB3 LYS B 35 -28.213 -10.996 -4.111 1.00 2.97 H new ATOM 0 HG2 LYS B 35 -29.929 -9.001 -5.628 1.00 3.37 H new ATOM 0 HG3 LYS B 35 -30.263 -9.503 -3.983 1.00 3.37 H new ATOM 0 HD2 LYS B 35 -28.491 -8.326 -3.105 1.00 3.18 H new ATOM 0 HD3 LYS B 35 -27.471 -8.596 -4.504 1.00 3.18 H new ATOM 0 HE2 LYS B 35 -29.864 -6.715 -4.483 1.00 3.61 H new ATOM 0 HE3 LYS B 35 -28.214 -6.200 -4.195 1.00 3.61 H new ATOM 0 HZ1 LYS B 35 -29.440 -6.410 -6.629 1.00 3.49 H new ATOM 0 HZ2 LYS B 35 -27.772 -6.230 -6.364 1.00 3.49 H new ATOM 0 HZ3 LYS B 35 -28.435 -7.779 -6.580 1.00 3.49 H new TER 591 LYS B 35