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 30 SER OG : rot 93:sc= 1.19 USER MOD Set 1.2: B 35 LYS NZ :NH3+ 158:sc= 3.35 (180deg=1.54) USER MOD Single : B 1 ARG N :NH3+ 129:sc= 0.0617 (180deg=-0.0162) USER MOD Single : B 3 LYS NZ :NH3+ -169:sc= -0.0166 (180deg=-0.151) USER MOD Single : B 7 TYR OH : rot 180:sc= 0 USER MOD Single : B 8 THR OG1 : rot 180:sc= 0 USER MOD Single : B 10 ASN : amide:sc= -0.974 K(o=-0.97,f=-4.2!) USER MOD Single : B 15 CYS SG : rot 180:sc= 0 USER MOD Single : B 19 THR OG1 : rot 60:sc= 1.28 USER MOD Single : B 20 SER OG : rot 180:sc= 0 USER MOD Single : B 27 TYR OH : rot 180:sc= 0 USER MOD Single : B 32 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG B 1 2.117 31.588 -13.996 1.00 1.91 N ATOM 2 CA ARG B 1 0.836 31.735 -13.249 1.00 1.76 C ATOM 3 C ARG B 1 0.663 30.624 -12.216 1.00 1.66 C ATOM 4 O ARG B 1 1.304 29.580 -12.307 1.00 1.71 O ATOM 5 CB ARG B 1 -0.334 31.694 -14.237 1.00 1.57 C ATOM 6 CG ARG B 1 -0.433 30.391 -15.017 1.00 1.41 C ATOM 7 CD ARG B 1 -1.851 30.139 -15.500 1.00 1.36 C ATOM 8 NE ARG B 1 -2.768 29.863 -14.392 1.00 1.23 N ATOM 9 CZ ARG B 1 -4.061 29.688 -14.543 1.00 1.32 C ATOM 10 NH1 ARG B 1 -4.607 29.761 -15.727 1.00 1.56 N ATOM 11 NH2 ARG B 1 -4.808 29.433 -13.503 1.00 1.26 N ATOM 0 H1 ARG B 1 1.930 31.630 -15.018 1.00 1.91 H new ATOM 0 H2 ARG B 1 2.764 32.358 -13.730 1.00 1.91 H new ATOM 0 H3 ARG B 1 2.553 30.673 -13.762 1.00 1.91 H new ATOM 0 HA ARG B 1 0.855 32.690 -12.723 1.00 1.76 H new ATOM 0 HB2 ARG B 1 -1.264 31.852 -13.691 1.00 1.57 H new ATOM 0 HB3 ARG B 1 -0.233 32.521 -14.940 1.00 1.57 H new ATOM 0 HG2 ARG B 1 0.243 30.425 -15.871 1.00 1.41 H new ATOM 0 HG3 ARG B 1 -0.109 29.563 -14.387 1.00 1.41 H new ATOM 0 HD2 ARG B 1 -2.205 31.008 -16.055 1.00 1.36 H new ATOM 0 HD3 ARG B 1 -1.854 29.296 -16.191 1.00 1.36 H new ATOM 0 HE ARG B 1 -2.381 29.803 -13.450 1.00 1.23 H new ATOM 0 HH11 ARG B 1 -4.028 29.955 -16.544 1.00 1.56 H new ATOM 0 HH12 ARG B 1 -5.612 29.624 -15.835 1.00 1.56 H new ATOM 0 HH21 ARG B 1 -4.387 29.370 -12.576 1.00 1.26 H new ATOM 0 HH22 ARG B 1 -5.812 29.297 -13.618 1.00 1.26 H new ATOM 27 N ARG B 2 -0.212 30.849 -11.244 1.00 1.64 N ATOM 28 CA ARG B 2 -0.474 29.854 -10.210 1.00 1.58 C ATOM 29 C ARG B 2 -1.376 28.734 -10.745 1.00 1.22 C ATOM 30 O ARG B 2 -2.324 28.990 -11.496 1.00 1.05 O ATOM 31 CB ARG B 2 -1.106 30.513 -8.982 1.00 1.75 C ATOM 32 CG ARG B 2 -0.221 31.577 -8.352 1.00 2.20 C ATOM 33 CD ARG B 2 -0.800 32.102 -7.048 1.00 2.46 C ATOM 34 NE ARG B 2 -0.896 31.058 -6.032 1.00 2.45 N ATOM 35 CZ ARG B 2 -1.210 31.282 -4.775 1.00 2.74 C ATOM 36 NH1 ARG B 2 -1.441 32.499 -4.359 1.00 3.07 N ATOM 37 NH2 ARG B 2 -1.292 30.285 -3.936 1.00 2.74 N ATOM 0 H ARG B 2 -0.752 31.709 -11.149 1.00 1.64 H new ATOM 0 HA ARG B 2 0.477 29.411 -9.915 1.00 1.58 H new ATOM 0 HB2 ARG B 2 -2.057 30.963 -9.268 1.00 1.75 H new ATOM 0 HB3 ARG B 2 -1.327 29.746 -8.239 1.00 1.75 H new ATOM 0 HG2 ARG B 2 0.770 31.161 -8.167 1.00 2.20 H new ATOM 0 HG3 ARG B 2 -0.095 32.404 -9.051 1.00 2.20 H new ATOM 0 HD2 ARG B 2 -0.176 32.914 -6.675 1.00 2.46 H new ATOM 0 HD3 ARG B 2 -1.790 32.520 -7.233 1.00 2.46 H new ATOM 0 HE ARG B 2 -0.708 30.096 -6.315 1.00 2.45 H new ATOM 0 HH11 ARG B 2 -1.378 33.281 -5.011 1.00 3.07 H new ATOM 0 HH12 ARG B 2 -1.684 32.667 -3.383 1.00 3.07 H new ATOM 0 HH21 ARG B 2 -1.113 29.333 -4.256 1.00 2.74 H new ATOM 0 HH22 ARG B 2 -1.536 30.458 -2.961 1.00 2.74 H new ATOM 51 N LYS B 3 -1.061 27.497 -10.366 1.00 1.27 N ATOM 52 CA LYS B 3 -1.826 26.330 -10.808 1.00 1.11 C ATOM 53 C LYS B 3 -3.242 26.336 -10.214 1.00 0.85 C ATOM 54 O LYS B 3 -3.417 26.441 -8.999 1.00 0.89 O ATOM 55 CB LYS B 3 -1.088 25.046 -10.405 1.00 1.44 C ATOM 56 CG LYS B 3 -1.672 23.775 -11.007 1.00 1.53 C ATOM 57 CD LYS B 3 -1.454 23.713 -12.512 1.00 1.69 C ATOM 58 CE LYS B 3 -2.032 22.438 -13.109 1.00 1.97 C ATOM 59 NZ LYS B 3 -1.341 21.218 -12.603 1.00 2.28 N ATOM 0 H LYS B 3 -0.278 27.275 -9.751 1.00 1.27 H new ATOM 0 HA LYS B 3 -1.919 26.370 -11.893 1.00 1.11 H new ATOM 0 HB2 LYS B 3 -0.044 25.131 -10.706 1.00 1.44 H new ATOM 0 HB3 LYS B 3 -1.100 24.959 -9.319 1.00 1.44 H new ATOM 0 HG2 LYS B 3 -1.213 22.905 -10.537 1.00 1.53 H new ATOM 0 HG3 LYS B 3 -2.739 23.728 -10.792 1.00 1.53 H new ATOM 0 HD2 LYS B 3 -1.918 24.579 -12.984 1.00 1.69 H new ATOM 0 HD3 LYS B 3 -0.387 23.766 -12.728 1.00 1.69 H new ATOM 0 HE2 LYS B 3 -3.094 22.377 -12.872 1.00 1.97 H new ATOM 0 HE3 LYS B 3 -1.949 22.477 -14.195 1.00 1.97 H new ATOM 0 HZ1 LYS B 3 -1.634 20.394 -13.167 1.00 2.28 H new ATOM 0 HZ2 LYS B 3 -0.312 21.344 -12.682 1.00 2.28 H new ATOM 0 HZ3 LYS B 3 -1.595 21.063 -11.606 1.00 2.28 H new ATOM 73 N PRO B 4 -4.276 26.224 -11.071 1.00 0.74 N ATOM 74 CA PRO B 4 -5.685 26.223 -10.638 1.00 0.68 C ATOM 75 C PRO B 4 -6.122 24.922 -9.943 1.00 0.70 C ATOM 76 O PRO B 4 -7.114 24.303 -10.330 1.00 0.89 O ATOM 77 CB PRO B 4 -6.448 26.409 -11.950 1.00 0.98 C ATOM 78 CG PRO B 4 -5.559 25.820 -12.989 1.00 1.14 C ATOM 79 CD PRO B 4 -4.152 26.097 -12.536 1.00 0.95 C ATOM 0 HA PRO B 4 -5.869 26.995 -9.891 1.00 0.68 H new ATOM 0 HB2 PRO B 4 -7.414 25.904 -11.922 1.00 0.98 H new ATOM 0 HB3 PRO B 4 -6.645 27.463 -12.148 1.00 0.98 H new ATOM 0 HG2 PRO B 4 -5.733 24.749 -13.089 1.00 1.14 H new ATOM 0 HG3 PRO B 4 -5.750 26.267 -13.965 1.00 1.14 H new ATOM 0 HD2 PRO B 4 -3.476 25.288 -12.812 1.00 0.95 H new ATOM 0 HD3 PRO B 4 -3.759 27.009 -12.985 1.00 0.95 H new ATOM 87 N LEU B 5 -5.385 24.516 -8.913 1.00 0.67 N ATOM 88 CA LEU B 5 -5.705 23.294 -8.167 1.00 0.81 C ATOM 89 C LEU B 5 -6.847 23.504 -7.161 1.00 0.78 C ATOM 90 O LEU B 5 -6.753 23.089 -6.007 1.00 0.84 O ATOM 91 CB LEU B 5 -4.466 22.773 -7.445 1.00 0.95 C ATOM 92 CG LEU B 5 -3.379 22.218 -8.361 1.00 1.07 C ATOM 93 CD1 LEU B 5 -2.234 21.666 -7.538 1.00 1.26 C ATOM 94 CD2 LEU B 5 -3.946 21.141 -9.275 1.00 1.18 C ATOM 0 H LEU B 5 -4.561 25.012 -8.573 1.00 0.67 H new ATOM 0 HA LEU B 5 -6.042 22.556 -8.895 1.00 0.81 H new ATOM 0 HB2 LEU B 5 -4.042 23.582 -6.850 1.00 0.95 H new ATOM 0 HB3 LEU B 5 -4.770 21.991 -6.749 1.00 0.95 H new ATOM 0 HG LEU B 5 -3.002 23.030 -8.983 1.00 1.07 H new ATOM 0 HD11 LEU B 5 -1.465 21.273 -8.203 1.00 1.26 H new ATOM 0 HD12 LEU B 5 -1.811 22.461 -6.924 1.00 1.26 H new ATOM 0 HD13 LEU B 5 -2.601 20.866 -6.895 1.00 1.26 H new ATOM 0 HD21 LEU B 5 -3.155 20.758 -9.920 1.00 1.18 H new ATOM 0 HD22 LEU B 5 -4.348 20.327 -8.672 1.00 1.18 H new ATOM 0 HD23 LEU B 5 -4.741 21.566 -9.888 1.00 1.18 H new ATOM 106 N PHE B 6 -7.931 24.135 -7.609 1.00 0.74 N ATOM 107 CA PHE B 6 -9.095 24.387 -6.751 1.00 0.75 C ATOM 108 C PHE B 6 -9.979 23.137 -6.598 1.00 0.72 C ATOM 109 O PHE B 6 -11.207 23.219 -6.629 1.00 0.79 O ATOM 110 CB PHE B 6 -9.914 25.565 -7.302 1.00 0.80 C ATOM 111 CG PHE B 6 -10.102 25.553 -8.800 1.00 0.82 C ATOM 112 CD1 PHE B 6 -10.621 24.442 -9.450 1.00 0.83 C ATOM 113 CD2 PHE B 6 -9.761 26.664 -9.556 1.00 0.90 C ATOM 114 CE1 PHE B 6 -10.793 24.440 -10.820 1.00 0.90 C ATOM 115 CE2 PHE B 6 -9.931 26.666 -10.927 1.00 0.96 C ATOM 116 CZ PHE B 6 -10.447 25.553 -11.560 1.00 0.96 C ATOM 0 H PHE B 6 -8.031 24.483 -8.563 1.00 0.74 H new ATOM 0 HA PHE B 6 -8.725 24.643 -5.758 1.00 0.75 H new ATOM 0 HB2 PHE B 6 -10.894 25.563 -6.826 1.00 0.80 H new ATOM 0 HB3 PHE B 6 -9.423 26.496 -7.018 1.00 0.80 H new ATOM 0 HD1 PHE B 6 -10.894 23.568 -8.877 1.00 0.83 H new ATOM 0 HD2 PHE B 6 -9.358 27.538 -9.067 1.00 0.90 H new ATOM 0 HE1 PHE B 6 -11.198 23.568 -11.312 1.00 0.90 H new ATOM 0 HE2 PHE B 6 -9.660 27.538 -11.504 1.00 0.96 H new ATOM 0 HZ PHE B 6 -10.580 25.553 -12.632 1.00 0.96 H new ATOM 126 N TYR B 7 -9.341 21.986 -6.429 1.00 0.64 N ATOM 127 CA TYR B 7 -10.044 20.721 -6.275 1.00 0.64 C ATOM 128 C TYR B 7 -9.103 19.653 -5.715 1.00 0.57 C ATOM 129 O TYR B 7 -7.918 19.619 -6.053 1.00 0.50 O ATOM 130 CB TYR B 7 -10.604 20.263 -7.624 1.00 0.66 C ATOM 131 CG TYR B 7 -11.415 18.991 -7.547 1.00 0.70 C ATOM 132 CD1 TYR B 7 -12.469 18.871 -6.650 1.00 0.78 C ATOM 133 CD2 TYR B 7 -11.128 17.916 -8.373 1.00 0.71 C ATOM 134 CE1 TYR B 7 -13.214 17.708 -6.579 1.00 0.84 C ATOM 135 CE2 TYR B 7 -11.868 16.750 -8.311 1.00 0.79 C ATOM 136 CZ TYR B 7 -12.910 16.651 -7.411 1.00 0.83 C ATOM 137 OH TYR B 7 -13.650 15.493 -7.345 1.00 0.91 O ATOM 0 H TYR B 7 -8.325 21.904 -6.395 1.00 0.64 H new ATOM 0 HA TYR B 7 -10.868 20.865 -5.576 1.00 0.64 H new ATOM 0 HB2 TYR B 7 -11.228 21.056 -8.036 1.00 0.66 H new ATOM 0 HB3 TYR B 7 -9.777 20.114 -8.319 1.00 0.66 H new ATOM 0 HD1 TYR B 7 -12.710 19.698 -5.999 1.00 0.78 H new ATOM 0 HD2 TYR B 7 -10.312 17.990 -9.077 1.00 0.71 H new ATOM 0 HE1 TYR B 7 -14.030 17.628 -5.876 1.00 0.84 H new ATOM 0 HE2 TYR B 7 -11.632 15.922 -8.963 1.00 0.79 H new ATOM 0 HH TYR B 7 -13.307 14.848 -7.998 1.00 0.91 H new ATOM 147 N THR B 8 -9.635 18.787 -4.858 1.00 0.63 N ATOM 148 CA THR B 8 -8.847 17.713 -4.241 1.00 0.63 C ATOM 149 C THR B 8 -8.529 16.576 -5.223 1.00 0.58 C ATOM 150 O THR B 8 -8.589 15.400 -4.863 1.00 0.65 O ATOM 151 CB THR B 8 -9.585 17.118 -3.028 1.00 0.75 C ATOM 152 OG1 THR B 8 -10.832 16.547 -3.447 1.00 0.79 O ATOM 153 CG2 THR B 8 -9.844 18.187 -1.978 1.00 0.88 C ATOM 0 H THR B 8 -10.614 18.804 -4.571 1.00 0.63 H new ATOM 0 HA THR B 8 -7.909 18.171 -3.926 1.00 0.63 H new ATOM 0 HB THR B 8 -8.956 16.342 -2.591 1.00 0.75 H new ATOM 0 HG1 THR B 8 -11.296 16.169 -2.671 1.00 0.79 H new ATOM 0 HG21 THR B 8 -10.366 17.745 -1.130 1.00 0.88 H new ATOM 0 HG22 THR B 8 -8.895 18.605 -1.642 1.00 0.88 H new ATOM 0 HG23 THR B 8 -10.457 18.979 -2.409 1.00 0.88 H new ATOM 161 N ILE B 9 -8.176 16.932 -6.454 1.00 0.52 N ATOM 162 CA ILE B 9 -7.835 15.944 -7.476 1.00 0.56 C ATOM 163 C ILE B 9 -6.480 15.292 -7.171 1.00 0.62 C ATOM 164 O ILE B 9 -6.279 14.103 -7.410 1.00 0.68 O ATOM 165 CB ILE B 9 -7.821 16.578 -8.892 1.00 0.59 C ATOM 166 CG1 ILE B 9 -7.504 15.524 -9.959 1.00 0.74 C ATOM 167 CG2 ILE B 9 -6.831 17.733 -8.970 1.00 0.55 C ATOM 168 CD1 ILE B 9 -8.557 14.441 -10.077 1.00 0.84 C ATOM 0 H ILE B 9 -8.118 17.900 -6.770 1.00 0.52 H new ATOM 0 HA ILE B 9 -8.605 15.173 -7.459 1.00 0.56 H new ATOM 0 HB ILE B 9 -8.817 16.975 -9.086 1.00 0.59 H new ATOM 0 HG12 ILE B 9 -7.394 16.018 -10.924 1.00 0.74 H new ATOM 0 HG13 ILE B 9 -6.545 15.062 -9.727 1.00 0.74 H new ATOM 0 HG21 ILE B 9 -6.844 18.156 -9.974 1.00 0.55 H new ATOM 0 HG22 ILE B 9 -7.110 18.501 -8.249 1.00 0.55 H new ATOM 0 HG23 ILE B 9 -5.829 17.369 -8.743 1.00 0.55 H new ATOM 0 HD11 ILE B 9 -8.264 13.732 -10.851 1.00 0.84 H new ATOM 0 HD12 ILE B 9 -8.651 13.920 -9.124 1.00 0.84 H new ATOM 0 HD13 ILE B 9 -9.514 14.891 -10.340 1.00 0.84 H new ATOM 180 N ASN B 10 -5.559 16.083 -6.625 1.00 0.64 N ATOM 181 CA ASN B 10 -4.229 15.594 -6.269 1.00 0.76 C ATOM 182 C ASN B 10 -4.293 14.532 -5.165 1.00 0.79 C ATOM 183 O ASN B 10 -3.515 13.583 -5.168 1.00 0.90 O ATOM 184 CB ASN B 10 -3.330 16.761 -5.843 1.00 0.84 C ATOM 185 CG ASN B 10 -4.037 17.746 -4.931 1.00 0.79 C ATOM 186 OD1 ASN B 10 -4.482 17.402 -3.842 1.00 0.87 O ATOM 187 ND2 ASN B 10 -4.150 18.986 -5.374 1.00 0.77 N ATOM 0 H ASN B 10 -5.711 17.070 -6.419 1.00 0.64 H new ATOM 0 HA ASN B 10 -3.800 15.122 -7.153 1.00 0.76 H new ATOM 0 HB2 ASN B 10 -2.450 16.368 -5.333 1.00 0.84 H new ATOM 0 HB3 ASN B 10 -2.977 17.285 -6.731 1.00 0.84 H new ATOM 0 HD21 ASN B 10 -4.619 19.690 -4.804 1.00 0.77 H new ATOM 0 HD22 ASN B 10 -3.768 19.239 -6.285 1.00 0.77 H new ATOM 194 N LEU B 11 -5.222 14.705 -4.224 1.00 0.74 N ATOM 195 CA LEU B 11 -5.391 13.769 -3.107 1.00 0.80 C ATOM 196 C LEU B 11 -5.862 12.385 -3.573 1.00 0.76 C ATOM 197 O LEU B 11 -5.670 11.388 -2.873 1.00 0.83 O ATOM 198 CB LEU B 11 -6.381 14.337 -2.087 1.00 0.82 C ATOM 199 CG LEU B 11 -5.944 15.639 -1.412 1.00 0.91 C ATOM 200 CD1 LEU B 11 -7.008 16.117 -0.437 1.00 1.00 C ATOM 201 CD2 LEU B 11 -4.613 15.452 -0.698 1.00 1.07 C ATOM 0 H LEU B 11 -5.874 15.489 -4.212 1.00 0.74 H new ATOM 0 HA LEU B 11 -4.413 13.644 -2.642 1.00 0.80 H new ATOM 0 HB2 LEU B 11 -7.335 14.507 -2.586 1.00 0.82 H new ATOM 0 HB3 LEU B 11 -6.554 13.587 -1.316 1.00 0.82 H new ATOM 0 HG LEU B 11 -5.816 16.399 -2.183 1.00 0.91 H new ATOM 0 HD11 LEU B 11 -6.680 17.044 0.034 1.00 1.00 H new ATOM 0 HD12 LEU B 11 -7.941 16.292 -0.973 1.00 1.00 H new ATOM 0 HD13 LEU B 11 -7.167 15.358 0.329 1.00 1.00 H new ATOM 0 HD21 LEU B 11 -4.319 16.389 -0.224 1.00 1.07 H new ATOM 0 HD22 LEU B 11 -4.714 14.677 0.062 1.00 1.07 H new ATOM 0 HD23 LEU B 11 -3.852 15.156 -1.420 1.00 1.07 H new ATOM 213 N ILE B 12 -6.482 12.327 -4.749 1.00 0.68 N ATOM 214 CA ILE B 12 -6.979 11.089 -5.306 1.00 0.67 C ATOM 215 C ILE B 12 -5.851 10.077 -5.562 1.00 0.72 C ATOM 216 O ILE B 12 -6.003 8.886 -5.284 1.00 0.70 O ATOM 217 CB ILE B 12 -7.725 11.392 -6.617 1.00 0.66 C ATOM 218 CG1 ILE B 12 -8.951 12.275 -6.350 1.00 0.64 C ATOM 219 CG2 ILE B 12 -8.129 10.117 -7.307 1.00 0.73 C ATOM 220 CD1 ILE B 12 -9.955 11.662 -5.395 1.00 0.72 C ATOM 0 H ILE B 12 -6.650 13.143 -5.337 1.00 0.68 H new ATOM 0 HA ILE B 12 -7.657 10.637 -4.582 1.00 0.67 H new ATOM 0 HB ILE B 12 -7.049 11.936 -7.276 1.00 0.66 H new ATOM 0 HG12 ILE B 12 -8.617 13.231 -5.946 1.00 0.64 H new ATOM 0 HG13 ILE B 12 -9.448 12.486 -7.297 1.00 0.64 H new ATOM 0 HG21 ILE B 12 -8.655 10.355 -8.232 1.00 0.73 H new ATOM 0 HG22 ILE B 12 -7.240 9.530 -7.536 1.00 0.73 H new ATOM 0 HG23 ILE B 12 -8.785 9.542 -6.654 1.00 0.73 H new ATOM 0 HD11 ILE B 12 -10.792 12.347 -5.258 1.00 0.72 H new ATOM 0 HD12 ILE B 12 -10.320 10.721 -5.806 1.00 0.72 H new ATOM 0 HD13 ILE B 12 -9.476 11.477 -4.433 1.00 0.72 H new ATOM 232 N ILE B 13 -4.722 10.558 -6.088 1.00 0.82 N ATOM 233 CA ILE B 13 -3.570 9.695 -6.383 1.00 0.91 C ATOM 234 C ILE B 13 -3.095 8.914 -5.139 1.00 0.92 C ATOM 235 O ILE B 13 -3.160 7.678 -5.125 1.00 0.90 O ATOM 236 CB ILE B 13 -2.399 10.510 -6.980 1.00 1.04 C ATOM 237 CG1 ILE B 13 -2.855 11.238 -8.249 1.00 1.04 C ATOM 238 CG2 ILE B 13 -1.213 9.604 -7.276 1.00 1.17 C ATOM 239 CD1 ILE B 13 -1.807 12.163 -8.832 1.00 1.20 C ATOM 0 H ILE B 13 -4.579 11.541 -6.319 1.00 0.82 H new ATOM 0 HA ILE B 13 -3.905 8.969 -7.124 1.00 0.91 H new ATOM 0 HB ILE B 13 -2.083 11.254 -6.249 1.00 1.04 H new ATOM 0 HG12 ILE B 13 -3.133 10.499 -9.001 1.00 1.04 H new ATOM 0 HG13 ILE B 13 -3.751 11.816 -8.023 1.00 1.04 H new ATOM 0 HG21 ILE B 13 -0.399 10.195 -7.695 1.00 1.17 H new ATOM 0 HG22 ILE B 13 -0.879 9.129 -6.354 1.00 1.17 H new ATOM 0 HG23 ILE B 13 -1.510 8.837 -7.991 1.00 1.17 H new ATOM 0 HD11 ILE B 13 -2.202 12.642 -9.728 1.00 1.20 H new ATOM 0 HD12 ILE B 13 -1.546 12.925 -8.098 1.00 1.20 H new ATOM 0 HD13 ILE B 13 -0.918 11.588 -9.091 1.00 1.20 H new ATOM 251 N PRO B 14 -2.626 9.596 -4.065 1.00 0.97 N ATOM 252 CA PRO B 14 -2.182 8.913 -2.844 1.00 1.01 C ATOM 253 C PRO B 14 -3.266 7.987 -2.291 1.00 0.90 C ATOM 254 O PRO B 14 -2.984 6.874 -1.854 1.00 0.90 O ATOM 255 CB PRO B 14 -1.890 10.052 -1.857 1.00 1.09 C ATOM 256 CG PRO B 14 -2.516 11.267 -2.453 1.00 1.06 C ATOM 257 CD PRO B 14 -2.498 11.054 -3.938 1.00 1.02 C ATOM 0 HA PRO B 14 -1.315 8.278 -3.026 1.00 1.01 H new ATOM 0 HB2 PRO B 14 -2.309 9.837 -0.874 1.00 1.09 H new ATOM 0 HB3 PRO B 14 -0.817 10.189 -1.723 1.00 1.09 H new ATOM 0 HG2 PRO B 14 -3.535 11.399 -2.090 1.00 1.06 H new ATOM 0 HG3 PRO B 14 -1.962 12.165 -2.181 1.00 1.06 H new ATOM 0 HD2 PRO B 14 -3.319 11.575 -4.430 1.00 1.02 H new ATOM 0 HD3 PRO B 14 -1.574 11.419 -4.387 1.00 1.02 H new ATOM 265 N CYS B 15 -4.513 8.454 -2.342 1.00 0.81 N ATOM 266 CA CYS B 15 -5.653 7.673 -1.866 1.00 0.71 C ATOM 267 C CYS B 15 -5.794 6.351 -2.633 1.00 0.64 C ATOM 268 O CYS B 15 -5.895 5.283 -2.023 1.00 0.63 O ATOM 269 CB CYS B 15 -6.940 8.489 -1.999 1.00 0.66 C ATOM 270 SG CYS B 15 -8.432 7.619 -1.468 1.00 0.62 S ATOM 0 H CYS B 15 -4.759 9.373 -2.710 1.00 0.81 H new ATOM 0 HA CYS B 15 -5.477 7.436 -0.817 1.00 0.71 H new ATOM 0 HB2 CYS B 15 -6.839 9.403 -1.413 1.00 0.66 H new ATOM 0 HB3 CYS B 15 -7.060 8.789 -3.040 1.00 0.66 H new ATOM 0 HG CYS B 15 -9.464 8.395 -1.618 1.00 0.62 H new ATOM 276 N VAL B 16 -5.803 6.413 -3.966 1.00 0.63 N ATOM 277 CA VAL B 16 -5.940 5.206 -4.767 1.00 0.62 C ATOM 278 C VAL B 16 -4.735 4.269 -4.626 1.00 0.69 C ATOM 279 O VAL B 16 -4.915 3.052 -4.566 1.00 0.67 O ATOM 280 CB VAL B 16 -6.212 5.503 -6.258 1.00 0.66 C ATOM 281 CG1 VAL B 16 -7.514 6.271 -6.424 1.00 0.61 C ATOM 282 CG2 VAL B 16 -5.062 6.254 -6.904 1.00 0.78 C ATOM 0 H VAL B 16 -5.718 7.276 -4.503 1.00 0.63 H new ATOM 0 HA VAL B 16 -6.815 4.696 -4.366 1.00 0.62 H new ATOM 0 HB VAL B 16 -6.304 4.545 -6.769 1.00 0.66 H new ATOM 0 HG11 VAL B 16 -7.687 6.470 -7.482 1.00 0.61 H new ATOM 0 HG12 VAL B 16 -8.339 5.679 -6.027 1.00 0.61 H new ATOM 0 HG13 VAL B 16 -7.451 7.215 -5.883 1.00 0.61 H new ATOM 0 HG21 VAL B 16 -5.294 6.443 -7.952 1.00 0.78 H new ATOM 0 HG22 VAL B 16 -4.912 7.203 -6.389 1.00 0.78 H new ATOM 0 HG23 VAL B 16 -4.153 5.656 -6.835 1.00 0.78 H new ATOM 292 N LEU B 17 -3.507 4.805 -4.555 1.00 0.79 N ATOM 293 CA LEU B 17 -2.346 3.933 -4.410 1.00 0.88 C ATOM 294 C LEU B 17 -2.316 3.265 -3.027 1.00 0.84 C ATOM 295 O LEU B 17 -2.057 2.067 -2.932 1.00 0.85 O ATOM 296 CB LEU B 17 -1.036 4.667 -4.731 1.00 1.02 C ATOM 297 CG LEU B 17 -0.791 5.984 -4.000 1.00 1.06 C ATOM 298 CD1 LEU B 17 -0.039 5.753 -2.702 1.00 1.11 C ATOM 299 CD2 LEU B 17 -0.032 6.945 -4.900 1.00 1.16 C ATOM 0 H LEU B 17 -3.301 5.803 -4.594 1.00 0.79 H new ATOM 0 HA LEU B 17 -2.442 3.135 -5.147 1.00 0.88 H new ATOM 0 HB2 LEU B 17 -0.207 3.995 -4.509 1.00 1.02 H new ATOM 0 HB3 LEU B 17 -1.010 4.863 -5.803 1.00 1.02 H new ATOM 0 HG LEU B 17 -1.755 6.427 -3.750 1.00 1.06 H new ATOM 0 HD11 LEU B 17 0.123 6.707 -2.201 1.00 1.11 H new ATOM 0 HD12 LEU B 17 -0.622 5.097 -2.055 1.00 1.11 H new ATOM 0 HD13 LEU B 17 0.923 5.288 -2.917 1.00 1.11 H new ATOM 0 HD21 LEU B 17 0.138 7.882 -4.370 1.00 1.16 H new ATOM 0 HD22 LEU B 17 0.926 6.505 -5.176 1.00 1.16 H new ATOM 0 HD23 LEU B 17 -0.615 7.138 -5.800 1.00 1.16 H new ATOM 311 N ILE B 18 -2.617 4.014 -1.954 1.00 0.84 N ATOM 312 CA ILE B 18 -2.637 3.409 -0.618 1.00 0.84 C ATOM 313 C ILE B 18 -3.780 2.397 -0.518 1.00 0.72 C ATOM 314 O ILE B 18 -3.627 1.342 0.095 1.00 0.73 O ATOM 315 CB ILE B 18 -2.701 4.443 0.540 1.00 0.91 C ATOM 316 CG1 ILE B 18 -3.985 5.271 0.516 1.00 0.85 C ATOM 317 CG2 ILE B 18 -1.484 5.354 0.511 1.00 1.04 C ATOM 318 CD1 ILE B 18 -5.102 4.660 1.329 1.00 0.81 C ATOM 0 H ILE B 18 -2.843 5.008 -1.983 1.00 0.84 H new ATOM 0 HA ILE B 18 -1.683 2.896 -0.495 1.00 0.84 H new ATOM 0 HB ILE B 18 -2.703 3.876 1.471 1.00 0.91 H new ATOM 0 HG12 ILE B 18 -3.772 6.270 0.896 1.00 0.85 H new ATOM 0 HG13 ILE B 18 -4.316 5.386 -0.516 1.00 0.85 H new ATOM 0 HG21 ILE B 18 -1.547 6.071 1.329 1.00 1.04 H new ATOM 0 HG22 ILE B 18 -0.579 4.756 0.621 1.00 1.04 H new ATOM 0 HG23 ILE B 18 -1.452 5.889 -0.438 1.00 1.04 H new ATOM 0 HD11 ILE B 18 -5.985 5.297 1.270 1.00 0.81 H new ATOM 0 HD12 ILE B 18 -5.340 3.672 0.935 1.00 0.81 H new ATOM 0 HD13 ILE B 18 -4.788 4.570 2.369 1.00 0.81 H new ATOM 330 N THR B 19 -4.916 2.706 -1.154 1.00 0.63 N ATOM 331 CA THR B 19 -6.060 1.794 -1.155 1.00 0.53 C ATOM 332 C THR B 19 -5.706 0.513 -1.911 1.00 0.51 C ATOM 333 O THR B 19 -5.942 -0.592 -1.423 1.00 0.49 O ATOM 334 CB THR B 19 -7.312 2.432 -1.801 1.00 0.48 C ATOM 335 OG1 THR B 19 -7.667 3.633 -1.104 1.00 0.50 O ATOM 336 CG2 THR B 19 -8.491 1.470 -1.781 1.00 0.47 C ATOM 0 H THR B 19 -5.065 3.573 -1.670 1.00 0.63 H new ATOM 0 HA THR B 19 -6.293 1.568 -0.114 1.00 0.53 H new ATOM 0 HB THR B 19 -7.071 2.666 -2.838 1.00 0.48 H new ATOM 0 HG1 THR B 19 -6.922 4.268 -1.146 1.00 0.50 H new ATOM 0 HG21 THR B 19 -9.357 1.946 -2.242 1.00 0.47 H new ATOM 0 HG22 THR B 19 -8.234 0.568 -2.337 1.00 0.47 H new ATOM 0 HG23 THR B 19 -8.728 1.206 -0.750 1.00 0.47 H new ATOM 344 N SER B 20 -5.112 0.676 -3.097 1.00 0.57 N ATOM 345 CA SER B 20 -4.695 -0.462 -3.920 1.00 0.62 C ATOM 346 C SER B 20 -3.706 -1.347 -3.160 1.00 0.65 C ATOM 347 O SER B 20 -3.884 -2.563 -3.076 1.00 0.63 O ATOM 348 CB SER B 20 -4.058 0.028 -5.225 1.00 0.75 C ATOM 349 OG SER B 20 -3.637 -1.056 -6.036 1.00 0.84 O ATOM 0 H SER B 20 -4.909 1.587 -3.509 1.00 0.57 H new ATOM 0 HA SER B 20 -5.581 -1.052 -4.156 1.00 0.62 H new ATOM 0 HB2 SER B 20 -4.775 0.638 -5.775 1.00 0.75 H new ATOM 0 HB3 SER B 20 -3.204 0.667 -4.997 1.00 0.75 H new ATOM 0 HG SER B 20 -3.237 -0.711 -6.861 1.00 0.84 H new ATOM 355 N LEU B 21 -2.675 -0.724 -2.585 1.00 0.73 N ATOM 356 CA LEU B 21 -1.673 -1.452 -1.810 1.00 0.79 C ATOM 357 C LEU B 21 -2.312 -2.161 -0.614 1.00 0.70 C ATOM 358 O LEU B 21 -2.034 -3.339 -0.360 1.00 0.70 O ATOM 359 CB LEU B 21 -0.569 -0.503 -1.333 1.00 0.91 C ATOM 360 CG LEU B 21 0.628 -0.348 -2.280 1.00 1.05 C ATOM 361 CD1 LEU B 21 0.178 0.034 -3.683 1.00 1.06 C ATOM 362 CD2 LEU B 21 1.595 0.690 -1.733 1.00 1.19 C ATOM 0 H LEU B 21 -2.514 0.282 -2.642 1.00 0.73 H new ATOM 0 HA LEU B 21 -1.231 -2.208 -2.460 1.00 0.79 H new ATOM 0 HB2 LEU B 21 -1.007 0.481 -1.167 1.00 0.91 H new ATOM 0 HB3 LEU B 21 -0.203 -0.856 -0.369 1.00 0.91 H new ATOM 0 HG LEU B 21 1.136 -1.310 -2.344 1.00 1.05 H new ATOM 0 HD11 LEU B 21 1.050 0.136 -4.329 1.00 1.06 H new ATOM 0 HD12 LEU B 21 -0.478 -0.741 -4.078 1.00 1.06 H new ATOM 0 HD13 LEU B 21 -0.360 0.981 -3.647 1.00 1.06 H new ATOM 0 HD21 LEU B 21 2.441 0.793 -2.412 1.00 1.19 H new ATOM 0 HD22 LEU B 21 1.085 1.649 -1.641 1.00 1.19 H new ATOM 0 HD23 LEU B 21 1.953 0.373 -0.753 1.00 1.19 H new ATOM 374 N ALA B 22 -3.183 -1.450 0.110 1.00 0.65 N ATOM 375 CA ALA B 22 -3.861 -2.042 1.259 1.00 0.62 C ATOM 376 C ALA B 22 -4.648 -3.273 0.844 1.00 0.52 C ATOM 377 O ALA B 22 -4.412 -4.345 1.362 1.00 0.52 O ATOM 378 CB ALA B 22 -4.778 -1.046 1.950 1.00 0.64 C ATOM 0 H ALA B 22 -3.430 -0.478 -0.078 1.00 0.65 H new ATOM 0 HA ALA B 22 -3.089 -2.336 1.971 1.00 0.62 H new ATOM 0 HB1 ALA B 22 -5.263 -1.527 2.800 1.00 0.64 H new ATOM 0 HB2 ALA B 22 -4.193 -0.195 2.300 1.00 0.64 H new ATOM 0 HB3 ALA B 22 -5.536 -0.701 1.247 1.00 0.64 H new ATOM 384 N ILE B 23 -5.557 -3.121 -0.114 1.00 0.46 N ATOM 385 CA ILE B 23 -6.355 -4.255 -0.603 1.00 0.43 C ATOM 386 C ILE B 23 -5.446 -5.383 -1.106 1.00 0.46 C ATOM 387 O ILE B 23 -5.734 -6.552 -0.883 1.00 0.46 O ATOM 388 CB ILE B 23 -7.326 -3.823 -1.730 1.00 0.46 C ATOM 389 CG1 ILE B 23 -8.219 -2.669 -1.258 1.00 0.45 C ATOM 390 CG2 ILE B 23 -8.182 -4.998 -2.189 1.00 0.53 C ATOM 391 CD1 ILE B 23 -9.054 -2.995 -0.036 1.00 0.50 C ATOM 0 H ILE B 23 -5.763 -2.232 -0.569 1.00 0.46 H new ATOM 0 HA ILE B 23 -6.946 -4.620 0.237 1.00 0.43 H new ATOM 0 HB ILE B 23 -6.730 -3.481 -2.576 1.00 0.46 H new ATOM 0 HG12 ILE B 23 -7.592 -1.805 -1.037 1.00 0.45 H new ATOM 0 HG13 ILE B 23 -8.883 -2.381 -2.073 1.00 0.45 H new ATOM 0 HG21 ILE B 23 -8.856 -4.670 -2.981 1.00 0.53 H new ATOM 0 HG22 ILE B 23 -7.538 -5.792 -2.567 1.00 0.53 H new ATOM 0 HG23 ILE B 23 -8.766 -5.373 -1.348 1.00 0.53 H new ATOM 0 HD11 ILE B 23 -9.657 -2.128 0.234 1.00 0.50 H new ATOM 0 HD12 ILE B 23 -9.709 -3.838 -0.257 1.00 0.50 H new ATOM 0 HD13 ILE B 23 -8.398 -3.254 0.795 1.00 0.50 H new ATOM 403 N LEU B 24 -4.338 -5.033 -1.757 1.00 0.53 N ATOM 404 CA LEU B 24 -3.392 -6.039 -2.245 1.00 0.61 C ATOM 405 C LEU B 24 -2.865 -6.878 -1.066 1.00 0.59 C ATOM 406 O LEU B 24 -2.832 -8.108 -1.128 1.00 0.60 O ATOM 407 CB LEU B 24 -2.233 -5.352 -2.988 1.00 0.74 C ATOM 408 CG LEU B 24 -1.430 -6.228 -3.964 1.00 0.86 C ATOM 409 CD1 LEU B 24 -0.509 -7.188 -3.225 1.00 0.91 C ATOM 410 CD2 LEU B 24 -2.365 -6.995 -4.887 1.00 0.95 C ATOM 0 H LEU B 24 -4.073 -4.069 -1.958 1.00 0.53 H new ATOM 0 HA LEU B 24 -3.901 -6.705 -2.942 1.00 0.61 H new ATOM 0 HB2 LEU B 24 -2.637 -4.505 -3.543 1.00 0.74 H new ATOM 0 HB3 LEU B 24 -1.544 -4.948 -2.246 1.00 0.74 H new ATOM 0 HG LEU B 24 -0.807 -5.566 -4.566 1.00 0.86 H new ATOM 0 HD11 LEU B 24 0.043 -7.791 -3.946 1.00 0.91 H new ATOM 0 HD12 LEU B 24 0.193 -6.621 -2.614 1.00 0.91 H new ATOM 0 HD13 LEU B 24 -1.102 -7.841 -2.585 1.00 0.91 H new ATOM 0 HD21 LEU B 24 -1.779 -7.609 -5.570 1.00 0.95 H new ATOM 0 HD22 LEU B 24 -3.018 -7.635 -4.293 1.00 0.95 H new ATOM 0 HD23 LEU B 24 -2.969 -6.291 -5.459 1.00 0.95 H new ATOM 422 N VAL B 25 -2.472 -6.199 0.011 1.00 0.59 N ATOM 423 CA VAL B 25 -1.967 -6.872 1.216 1.00 0.61 C ATOM 424 C VAL B 25 -3.111 -7.487 2.043 1.00 0.53 C ATOM 425 O VAL B 25 -3.029 -8.624 2.506 1.00 0.54 O ATOM 426 CB VAL B 25 -1.187 -5.876 2.103 1.00 0.72 C ATOM 427 CG1 VAL B 25 -0.786 -6.509 3.429 1.00 0.79 C ATOM 428 CG2 VAL B 25 0.036 -5.356 1.367 1.00 0.84 C ATOM 0 H VAL B 25 -2.492 -5.181 0.078 1.00 0.59 H new ATOM 0 HA VAL B 25 -1.305 -7.672 0.885 1.00 0.61 H new ATOM 0 HB VAL B 25 -1.846 -5.036 2.323 1.00 0.72 H new ATOM 0 HG11 VAL B 25 -0.239 -5.782 4.029 1.00 0.79 H new ATOM 0 HG12 VAL B 25 -1.680 -6.824 3.967 1.00 0.79 H new ATOM 0 HG13 VAL B 25 -0.151 -7.375 3.242 1.00 0.79 H new ATOM 0 HG21 VAL B 25 0.574 -4.656 2.005 1.00 0.84 H new ATOM 0 HG22 VAL B 25 0.689 -6.190 1.112 1.00 0.84 H new ATOM 0 HG23 VAL B 25 -0.277 -4.848 0.455 1.00 0.84 H new ATOM 438 N PHE B 26 -4.159 -6.698 2.226 1.00 0.50 N ATOM 439 CA PHE B 26 -5.347 -7.075 2.996 1.00 0.50 C ATOM 440 C PHE B 26 -6.100 -8.254 2.372 1.00 0.47 C ATOM 441 O PHE B 26 -6.410 -9.235 3.045 1.00 0.53 O ATOM 442 CB PHE B 26 -6.276 -5.853 3.083 1.00 0.53 C ATOM 443 CG PHE B 26 -5.827 -4.800 4.069 1.00 0.63 C ATOM 444 CD1 PHE B 26 -4.486 -4.664 4.407 1.00 0.70 C ATOM 445 CD2 PHE B 26 -6.747 -3.948 4.661 1.00 0.73 C ATOM 446 CE1 PHE B 26 -4.074 -3.704 5.309 1.00 0.83 C ATOM 447 CE2 PHE B 26 -6.338 -2.987 5.566 1.00 0.85 C ATOM 448 CZ PHE B 26 -5.001 -2.864 5.890 1.00 0.88 C ATOM 0 H PHE B 26 -4.214 -5.757 1.837 1.00 0.50 H new ATOM 0 HA PHE B 26 -5.025 -7.394 3.987 1.00 0.50 H new ATOM 0 HB2 PHE B 26 -6.354 -5.399 2.095 1.00 0.53 H new ATOM 0 HB3 PHE B 26 -7.275 -6.190 3.359 1.00 0.53 H new ATOM 0 HD1 PHE B 26 -3.755 -5.319 3.957 1.00 0.70 H new ATOM 0 HD2 PHE B 26 -7.794 -4.036 4.412 1.00 0.73 H new ATOM 0 HE1 PHE B 26 -3.028 -3.611 5.559 1.00 0.83 H new ATOM 0 HE2 PHE B 26 -7.065 -2.331 6.021 1.00 0.85 H new ATOM 0 HZ PHE B 26 -4.682 -2.112 6.597 1.00 0.88 H new ATOM 458 N TYR B 27 -6.391 -8.146 1.084 1.00 0.44 N ATOM 459 CA TYR B 27 -7.108 -9.187 0.353 1.00 0.49 C ATOM 460 C TYR B 27 -6.127 -10.165 -0.304 1.00 0.50 C ATOM 461 O TYR B 27 -6.324 -10.587 -1.445 1.00 0.60 O ATOM 462 CB TYR B 27 -8.004 -8.553 -0.720 1.00 0.57 C ATOM 463 CG TYR B 27 -9.210 -7.797 -0.192 1.00 0.61 C ATOM 464 CD1 TYR B 27 -9.102 -6.904 0.869 1.00 0.58 C ATOM 465 CD2 TYR B 27 -10.460 -7.968 -0.775 1.00 0.77 C ATOM 466 CE1 TYR B 27 -10.201 -6.207 1.333 1.00 0.67 C ATOM 467 CE2 TYR B 27 -11.565 -7.277 -0.315 1.00 0.85 C ATOM 468 CZ TYR B 27 -11.431 -6.397 0.738 1.00 0.78 C ATOM 469 OH TYR B 27 -12.529 -5.703 1.195 1.00 0.90 O ATOM 0 H TYR B 27 -6.139 -7.338 0.515 1.00 0.44 H new ATOM 0 HA TYR B 27 -7.726 -9.738 1.061 1.00 0.49 H new ATOM 0 HB2 TYR B 27 -7.400 -7.870 -1.317 1.00 0.57 H new ATOM 0 HB3 TYR B 27 -8.353 -9.339 -1.390 1.00 0.57 H new ATOM 0 HD1 TYR B 27 -8.141 -6.753 1.339 1.00 0.58 H new ATOM 0 HD2 TYR B 27 -10.570 -8.653 -1.602 1.00 0.77 H new ATOM 0 HE1 TYR B 27 -10.098 -5.517 2.157 1.00 0.67 H new ATOM 0 HE2 TYR B 27 -12.529 -7.426 -0.778 1.00 0.85 H new ATOM 0 HH TYR B 27 -13.316 -5.952 0.667 1.00 0.90 H new ATOM 479 N LEU B 28 -5.070 -10.516 0.423 1.00 0.46 N ATOM 480 CA LEU B 28 -4.056 -11.436 -0.086 1.00 0.52 C ATOM 481 C LEU B 28 -4.596 -12.870 -0.191 1.00 0.55 C ATOM 482 O LEU B 28 -5.459 -13.281 0.590 1.00 0.54 O ATOM 483 CB LEU B 28 -2.760 -11.363 0.768 1.00 0.53 C ATOM 484 CG LEU B 28 -2.756 -11.996 2.183 1.00 0.48 C ATOM 485 CD1 LEU B 28 -4.033 -11.705 2.961 1.00 0.45 C ATOM 486 CD2 LEU B 28 -2.490 -13.494 2.115 1.00 0.51 C ATOM 0 H LEU B 28 -4.893 -10.177 1.368 1.00 0.46 H new ATOM 0 HA LEU B 28 -3.798 -11.123 -1.098 1.00 0.52 H new ATOM 0 HB2 LEU B 28 -1.961 -11.834 0.195 1.00 0.53 H new ATOM 0 HB3 LEU B 28 -2.497 -10.311 0.877 1.00 0.53 H new ATOM 0 HG LEU B 28 -1.940 -11.525 2.731 1.00 0.48 H new ATOM 0 HD11 LEU B 28 -3.975 -12.172 3.944 1.00 0.45 H new ATOM 0 HD12 LEU B 28 -4.150 -10.628 3.078 1.00 0.45 H new ATOM 0 HD13 LEU B 28 -4.889 -12.106 2.419 1.00 0.45 H new ATOM 0 HD21 LEU B 28 -2.493 -13.910 3.122 1.00 0.51 H new ATOM 0 HD22 LEU B 28 -3.267 -13.975 1.521 1.00 0.51 H new ATOM 0 HD23 LEU B 28 -1.519 -13.670 1.653 1.00 0.51 H new ATOM 498 N PRO B 29 -4.104 -13.646 -1.178 1.00 0.69 N ATOM 499 CA PRO B 29 -4.536 -15.039 -1.407 1.00 0.79 C ATOM 500 C PRO B 29 -4.144 -15.990 -0.265 1.00 0.69 C ATOM 501 O PRO B 29 -3.306 -16.873 -0.439 1.00 0.76 O ATOM 502 CB PRO B 29 -3.813 -15.439 -2.703 1.00 0.97 C ATOM 503 CG PRO B 29 -3.355 -14.157 -3.312 1.00 1.02 C ATOM 504 CD PRO B 29 -3.098 -13.227 -2.163 1.00 0.83 C ATOM 0 HA PRO B 29 -5.622 -15.108 -1.466 1.00 0.79 H new ATOM 0 HB2 PRO B 29 -2.970 -16.099 -2.495 1.00 0.97 H new ATOM 0 HB3 PRO B 29 -4.481 -15.977 -3.376 1.00 0.97 H new ATOM 0 HG2 PRO B 29 -2.452 -14.306 -3.904 1.00 1.02 H new ATOM 0 HG3 PRO B 29 -4.112 -13.750 -3.982 1.00 1.02 H new ATOM 0 HD2 PRO B 29 -2.084 -13.332 -1.776 1.00 0.83 H new ATOM 0 HD3 PRO B 29 -3.223 -12.183 -2.451 1.00 0.83 H new ATOM 512 N SER B 30 -4.747 -15.790 0.903 1.00 0.59 N ATOM 513 CA SER B 30 -4.463 -16.619 2.077 1.00 0.54 C ATOM 514 C SER B 30 -5.019 -18.032 1.903 1.00 0.68 C ATOM 515 O SER B 30 -4.300 -19.019 2.083 1.00 0.71 O ATOM 516 CB SER B 30 -5.061 -15.976 3.331 1.00 0.53 C ATOM 517 OG SER B 30 -4.780 -16.743 4.487 1.00 0.60 O ATOM 0 H SER B 30 -5.439 -15.058 1.065 1.00 0.59 H new ATOM 0 HA SER B 30 -3.381 -16.689 2.187 1.00 0.54 H new ATOM 0 HB2 SER B 30 -4.659 -14.970 3.453 1.00 0.53 H new ATOM 0 HB3 SER B 30 -6.140 -15.876 3.212 1.00 0.53 H new ATOM 0 HG SER B 30 -3.963 -16.407 4.912 1.00 0.60 H new ATOM 523 N ASP B 31 -6.299 -18.109 1.539 1.00 0.82 N ATOM 524 CA ASP B 31 -6.989 -19.382 1.318 1.00 1.00 C ATOM 525 C ASP B 31 -6.910 -20.309 2.542 1.00 1.05 C ATOM 526 O ASP B 31 -7.290 -19.925 3.648 1.00 1.09 O ATOM 527 CB ASP B 31 -6.431 -20.077 0.071 1.00 1.10 C ATOM 528 CG ASP B 31 -6.625 -19.242 -1.178 1.00 1.21 C ATOM 529 OD1 ASP B 31 -7.773 -18.824 -1.438 1.00 1.33 O ATOM 530 OD2 ASP B 31 -5.635 -19.007 -1.899 1.00 1.27 O ATOM 0 H ASP B 31 -6.888 -17.290 1.389 1.00 0.82 H new ATOM 0 HA ASP B 31 -8.044 -19.159 1.159 1.00 1.00 H new ATOM 0 HB2 ASP B 31 -5.369 -20.277 0.212 1.00 1.10 H new ATOM 0 HB3 ASP B 31 -6.923 -21.041 -0.057 1.00 1.10 H new ATOM 535 N CYS B 32 -6.429 -21.532 2.333 1.00 1.15 N ATOM 536 CA CYS B 32 -6.315 -22.516 3.413 1.00 1.30 C ATOM 537 C CYS B 32 -5.220 -22.138 4.417 1.00 1.20 C ATOM 538 O CYS B 32 -4.109 -21.768 4.036 1.00 1.10 O ATOM 539 CB CYS B 32 -6.029 -23.905 2.837 1.00 1.51 C ATOM 540 SG CYS B 32 -5.922 -25.217 4.079 1.00 1.76 S ATOM 0 H CYS B 32 -6.110 -21.868 1.424 1.00 1.15 H new ATOM 0 HA CYS B 32 -7.267 -22.528 3.943 1.00 1.30 H new ATOM 0 HB2 CYS B 32 -6.813 -24.159 2.124 1.00 1.51 H new ATOM 0 HB3 CYS B 32 -5.092 -23.869 2.281 1.00 1.51 H new ATOM 0 HG CYS B 32 -5.680 -26.351 3.492 1.00 1.76 H new ATOM 546 N GLY B 33 -5.542 -22.247 5.705 1.00 1.31 N ATOM 547 CA GLY B 33 -4.582 -21.925 6.750 1.00 1.30 C ATOM 548 C GLY B 33 -4.512 -20.438 7.068 1.00 1.14 C ATOM 549 O GLY B 33 -4.349 -19.609 6.171 1.00 0.93 O ATOM 0 H GLY B 33 -6.454 -22.554 6.044 1.00 1.31 H new ATOM 0 HA2 GLY B 33 -4.845 -22.471 7.656 1.00 1.30 H new ATOM 0 HA3 GLY B 33 -3.594 -22.271 6.445 1.00 1.30 H new ATOM 553 N GLU B 34 -4.642 -20.108 8.352 1.00 1.31 N ATOM 554 CA GLU B 34 -4.605 -18.721 8.828 1.00 1.28 C ATOM 555 C GLU B 34 -3.203 -18.105 8.696 1.00 1.12 C ATOM 556 O GLU B 34 -2.512 -17.883 9.689 1.00 1.26 O ATOM 557 CB GLU B 34 -5.065 -18.655 10.293 1.00 1.60 C ATOM 558 CG GLU B 34 -6.490 -19.148 10.534 1.00 1.84 C ATOM 559 CD GLU B 34 -6.626 -20.665 10.526 1.00 1.96 C ATOM 560 OE1 GLU B 34 -5.596 -21.362 10.369 1.00 1.88 O ATOM 561 OE2 GLU B 34 -7.763 -21.157 10.675 1.00 2.20 O ATOM 0 H GLU B 34 -4.776 -20.794 9.095 1.00 1.31 H new ATOM 0 HA GLU B 34 -5.283 -18.142 8.201 1.00 1.28 H new ATOM 0 HB2 GLU B 34 -4.382 -19.247 10.902 1.00 1.60 H new ATOM 0 HB3 GLU B 34 -4.988 -17.624 10.638 1.00 1.60 H new ATOM 0 HG2 GLU B 34 -6.839 -18.766 11.494 1.00 1.84 H new ATOM 0 HG3 GLU B 34 -7.143 -18.730 9.768 1.00 1.84 H new ATOM 568 N LYS B 35 -2.797 -17.835 7.459 1.00 0.89 N ATOM 569 CA LYS B 35 -1.484 -17.250 7.174 1.00 0.81 C ATOM 570 C LYS B 35 -1.472 -16.576 5.797 1.00 0.67 C ATOM 571 O LYS B 35 -0.596 -15.722 5.558 1.00 0.74 O ATOM 572 CB LYS B 35 -0.393 -18.335 7.252 1.00 0.93 C ATOM 573 CG LYS B 35 -0.684 -19.576 6.412 1.00 0.95 C ATOM 574 CD LYS B 35 -0.276 -19.392 4.957 1.00 0.93 C ATOM 575 CE LYS B 35 -1.290 -20.016 4.011 1.00 0.93 C ATOM 576 NZ LYS B 35 -2.612 -19.335 4.097 1.00 0.77 N ATOM 577 OXT LYS B 35 -2.347 -16.917 4.963 1.00 0.61 O ATOM 0 H LYS B 35 -3.362 -18.013 6.629 1.00 0.89 H new ATOM 0 HA LYS B 35 -1.277 -16.487 7.925 1.00 0.81 H new ATOM 0 HB2 LYS B 35 0.555 -17.905 6.929 1.00 0.93 H new ATOM 0 HB3 LYS B 35 -0.268 -18.635 8.292 1.00 0.93 H new ATOM 0 HG2 LYS B 35 -0.152 -20.430 6.832 1.00 0.95 H new ATOM 0 HG3 LYS B 35 -1.748 -19.806 6.463 1.00 0.95 H new ATOM 0 HD2 LYS B 35 -0.178 -18.329 4.737 1.00 0.93 H new ATOM 0 HD3 LYS B 35 0.702 -19.843 4.792 1.00 0.93 H new ATOM 0 HE2 LYS B 35 -0.917 -19.960 2.988 1.00 0.93 H new ATOM 0 HE3 LYS B 35 -1.408 -21.073 4.249 1.00 0.93 H new ATOM 0 HZ1 LYS B 35 -3.149 -19.509 3.224 1.00 0.77 H new ATOM 0 HZ2 LYS B 35 -3.142 -19.708 4.910 1.00 0.77 H new ATOM 0 HZ3 LYS B 35 -2.468 -18.312 4.217 1.00 0.77 H new TER 591 LYS B 35