USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=10 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 10 ASN : amide:sc= -0.0211 K(o=-0.021,f=-1.5) USER MOD Set 1.2: B 15 CYS SG : rot 180:sc= 0 USER MOD Single : B 1 ARG N :NH3+ -175:sc= 0 (180deg=-0.0194) USER MOD Single : B 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 19 THR OG1 : rot 57:sc= 1.19 USER MOD Single : B 20 SER OG : rot 62:sc= 1.25 USER MOD Single : B 27 TYR OH : rot 180:sc= 0 USER MOD Single : B 30 SER OG : rot -81:sc= 1.29 USER MOD Single : B 32 CYS SG : rot -137:sc= 1.21 USER MOD Single : B 35 LYS NZ :NH3+ 140:sc= 1.09 (180deg=-0.479) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG B 1 -17.774 10.335 -0.201 1.00 1.11 N ATOM 2 CA ARG B 1 -17.196 11.336 0.741 1.00 0.96 C ATOM 3 C ARG B 1 -17.898 12.692 0.616 1.00 0.79 C ATOM 4 O ARG B 1 -18.180 13.151 -0.488 1.00 0.77 O ATOM 5 CB ARG B 1 -15.699 11.479 0.450 1.00 0.94 C ATOM 6 CG ARG B 1 -14.872 10.276 0.885 1.00 1.16 C ATOM 7 CD ARG B 1 -13.384 10.496 0.634 1.00 1.16 C ATOM 8 NE ARG B 1 -13.041 10.462 -0.788 1.00 1.13 N ATOM 9 CZ ARG B 1 -12.930 9.357 -1.497 1.00 1.34 C ATOM 10 NH1 ARG B 1 -13.092 8.188 -0.936 1.00 1.58 N ATOM 11 NH2 ARG B 1 -12.635 9.423 -2.769 1.00 1.40 N ATOM 0 H1 ARG B 1 -17.336 9.407 -0.033 1.00 1.11 H new ATOM 0 H2 ARG B 1 -18.800 10.266 -0.048 1.00 1.11 H new ATOM 0 H3 ARG B 1 -17.589 10.633 -1.180 1.00 1.11 H new ATOM 0 HA ARG B 1 -17.345 10.988 1.763 1.00 0.96 H new ATOM 0 HB2 ARG B 1 -15.559 11.637 -0.619 1.00 0.94 H new ATOM 0 HB3 ARG B 1 -15.323 12.369 0.955 1.00 0.94 H new ATOM 0 HG2 ARG B 1 -15.038 10.084 1.945 1.00 1.16 H new ATOM 0 HG3 ARG B 1 -15.205 9.390 0.345 1.00 1.16 H new ATOM 0 HD2 ARG B 1 -13.087 11.458 1.052 1.00 1.16 H new ATOM 0 HD3 ARG B 1 -12.814 9.730 1.160 1.00 1.16 H new ATOM 0 HE ARG B 1 -12.877 11.351 -1.261 1.00 1.13 H new ATOM 0 HH11 ARG B 1 -13.306 8.125 0.059 1.00 1.58 H new ATOM 0 HH12 ARG B 1 -13.004 7.338 -1.493 1.00 1.58 H new ATOM 0 HH21 ARG B 1 -12.491 10.330 -3.213 1.00 1.40 H new ATOM 0 HH22 ARG B 1 -12.549 8.567 -3.318 1.00 1.40 H new ATOM 27 N ARG B 2 -18.188 13.321 1.755 1.00 0.78 N ATOM 28 CA ARG B 2 -18.869 14.623 1.776 1.00 0.75 C ATOM 29 C ARG B 2 -17.928 15.779 1.397 1.00 0.72 C ATOM 30 O ARG B 2 -17.718 16.695 2.191 1.00 0.85 O ATOM 31 CB ARG B 2 -19.483 14.880 3.156 1.00 0.88 C ATOM 32 CG ARG B 2 -20.568 13.885 3.543 1.00 0.95 C ATOM 33 CD ARG B 2 -21.247 14.283 4.846 1.00 1.09 C ATOM 34 NE ARG B 2 -21.906 15.584 4.741 1.00 1.16 N ATOM 35 CZ ARG B 2 -22.564 16.161 5.723 1.00 1.34 C ATOM 36 NH1 ARG B 2 -22.660 15.578 6.889 1.00 1.42 N ATOM 37 NH2 ARG B 2 -23.126 17.325 5.535 1.00 1.52 N ATOM 0 H ARG B 2 -17.963 12.952 2.679 1.00 0.78 H new ATOM 0 HA ARG B 2 -19.659 14.584 1.026 1.00 0.75 H new ATOM 0 HB2 ARG B 2 -18.692 14.851 3.906 1.00 0.88 H new ATOM 0 HB3 ARG B 2 -19.903 15.886 3.175 1.00 0.88 H new ATOM 0 HG2 ARG B 2 -21.310 13.826 2.747 1.00 0.95 H new ATOM 0 HG3 ARG B 2 -20.132 12.891 3.647 1.00 0.95 H new ATOM 0 HD2 ARG B 2 -21.981 13.525 5.119 1.00 1.09 H new ATOM 0 HD3 ARG B 2 -20.508 14.314 5.646 1.00 1.09 H new ATOM 0 HE ARG B 2 -21.852 16.076 3.849 1.00 1.16 H new ATOM 0 HH11 ARG B 2 -22.223 14.669 7.042 1.00 1.42 H new ATOM 0 HH12 ARG B 2 -23.172 16.032 7.646 1.00 1.42 H new ATOM 0 HH21 ARG B 2 -23.054 17.785 4.628 1.00 1.52 H new ATOM 0 HH22 ARG B 2 -23.637 17.774 6.296 1.00 1.52 H new ATOM 51 N LYS B 3 -17.375 15.710 0.177 1.00 0.65 N ATOM 52 CA LYS B 3 -16.444 16.724 -0.372 1.00 0.67 C ATOM 53 C LYS B 3 -15.413 17.238 0.654 1.00 0.70 C ATOM 54 O LYS B 3 -15.378 18.425 0.985 1.00 0.90 O ATOM 55 CB LYS B 3 -17.207 17.897 -1.026 1.00 0.86 C ATOM 56 CG LYS B 3 -18.188 18.622 -0.112 1.00 1.02 C ATOM 57 CD LYS B 3 -18.849 19.802 -0.812 1.00 1.27 C ATOM 58 CE LYS B 3 -19.701 19.358 -1.993 1.00 1.37 C ATOM 59 NZ LYS B 3 -20.351 20.513 -2.674 1.00 1.66 N ATOM 0 H LYS B 3 -17.560 14.942 -0.469 1.00 0.65 H new ATOM 0 HA LYS B 3 -15.872 16.209 -1.144 1.00 0.67 H new ATOM 0 HB2 LYS B 3 -16.481 18.619 -1.399 1.00 0.86 H new ATOM 0 HB3 LYS B 3 -17.752 17.518 -1.890 1.00 0.86 H new ATOM 0 HG2 LYS B 3 -18.954 17.924 0.225 1.00 1.02 H new ATOM 0 HG3 LYS B 3 -17.664 18.974 0.777 1.00 1.02 H new ATOM 0 HD2 LYS B 3 -19.471 20.345 -0.100 1.00 1.27 H new ATOM 0 HD3 LYS B 3 -18.082 20.495 -1.158 1.00 1.27 H new ATOM 0 HE2 LYS B 3 -19.079 18.819 -2.707 1.00 1.37 H new ATOM 0 HE3 LYS B 3 -20.466 18.663 -1.648 1.00 1.37 H new ATOM 0 HZ1 LYS B 3 -20.922 20.169 -3.472 1.00 1.66 H new ATOM 0 HZ2 LYS B 3 -20.965 21.013 -2.000 1.00 1.66 H new ATOM 0 HZ3 LYS B 3 -19.621 21.164 -3.026 1.00 1.66 H new ATOM 73 N PRO B 4 -14.540 16.345 1.160 1.00 0.65 N ATOM 74 CA PRO B 4 -13.501 16.706 2.130 1.00 0.79 C ATOM 75 C PRO B 4 -12.362 17.503 1.488 1.00 0.68 C ATOM 76 O PRO B 4 -11.899 17.170 0.396 1.00 0.50 O ATOM 77 CB PRO B 4 -12.980 15.353 2.642 1.00 0.90 C ATOM 78 CG PRO B 4 -13.880 14.314 2.053 1.00 0.87 C ATOM 79 CD PRO B 4 -14.480 14.922 0.819 1.00 0.65 C ATOM 0 HA PRO B 4 -13.896 17.345 2.919 1.00 0.79 H new ATOM 0 HB2 PRO B 4 -11.946 15.192 2.336 1.00 0.90 H new ATOM 0 HB3 PRO B 4 -13.000 15.314 3.731 1.00 0.90 H new ATOM 0 HG2 PRO B 4 -13.322 13.410 1.808 1.00 0.87 H new ATOM 0 HG3 PRO B 4 -14.657 14.027 2.761 1.00 0.87 H new ATOM 0 HD2 PRO B 4 -13.864 14.742 -0.062 1.00 0.65 H new ATOM 0 HD3 PRO B 4 -15.468 14.514 0.606 1.00 0.65 H new ATOM 87 N LEU B 5 -11.912 18.553 2.172 1.00 0.87 N ATOM 88 CA LEU B 5 -10.824 19.401 1.669 1.00 0.87 C ATOM 89 C LEU B 5 -9.453 18.708 1.768 1.00 0.73 C ATOM 90 O LEU B 5 -8.497 19.274 2.301 1.00 0.85 O ATOM 91 CB LEU B 5 -10.790 20.740 2.426 1.00 1.16 C ATOM 92 CG LEU B 5 -11.878 21.760 2.048 1.00 1.37 C ATOM 93 CD1 LEU B 5 -11.904 21.993 0.544 1.00 1.33 C ATOM 94 CD2 LEU B 5 -13.247 21.320 2.551 1.00 1.46 C ATOM 0 H LEU B 5 -12.282 18.840 3.078 1.00 0.87 H new ATOM 0 HA LEU B 5 -11.026 19.586 0.614 1.00 0.87 H new ATOM 0 HB2 LEU B 5 -10.870 20.533 3.493 1.00 1.16 H new ATOM 0 HB3 LEU B 5 -9.816 21.201 2.263 1.00 1.16 H new ATOM 0 HG LEU B 5 -11.632 22.704 2.535 1.00 1.37 H new ATOM 0 HD11 LEU B 5 -12.681 22.718 0.301 1.00 1.33 H new ATOM 0 HD12 LEU B 5 -10.937 22.376 0.218 1.00 1.33 H new ATOM 0 HD13 LEU B 5 -12.113 21.053 0.034 1.00 1.33 H new ATOM 0 HD21 LEU B 5 -13.994 22.062 2.268 1.00 1.46 H new ATOM 0 HD22 LEU B 5 -13.505 20.358 2.109 1.00 1.46 H new ATOM 0 HD23 LEU B 5 -13.223 21.225 3.637 1.00 1.46 H new ATOM 106 N PHE B 6 -9.362 17.488 1.238 1.00 0.54 N ATOM 107 CA PHE B 6 -8.112 16.713 1.250 1.00 0.50 C ATOM 108 C PHE B 6 -7.115 17.206 0.186 1.00 0.37 C ATOM 109 O PHE B 6 -6.471 16.412 -0.497 1.00 0.42 O ATOM 110 CB PHE B 6 -8.408 15.216 1.059 1.00 0.60 C ATOM 111 CG PHE B 6 -9.408 14.896 -0.029 1.00 0.56 C ATOM 112 CD1 PHE B 6 -9.363 15.531 -1.262 1.00 0.49 C ATOM 113 CD2 PHE B 6 -10.395 13.949 0.191 1.00 0.72 C ATOM 114 CE1 PHE B 6 -10.282 15.230 -2.249 1.00 0.60 C ATOM 115 CE2 PHE B 6 -11.316 13.644 -0.794 1.00 0.76 C ATOM 116 CZ PHE B 6 -11.260 14.285 -2.014 1.00 0.70 C ATOM 0 H PHE B 6 -10.143 17.009 0.791 1.00 0.54 H new ATOM 0 HA PHE B 6 -7.645 16.862 2.224 1.00 0.50 H new ATOM 0 HB2 PHE B 6 -7.473 14.702 0.835 1.00 0.60 H new ATOM 0 HB3 PHE B 6 -8.777 14.811 2.001 1.00 0.60 H new ATOM 0 HD1 PHE B 6 -8.599 16.270 -1.453 1.00 0.49 H new ATOM 0 HD2 PHE B 6 -10.446 13.443 1.144 1.00 0.72 H new ATOM 0 HE1 PHE B 6 -10.235 15.734 -3.203 1.00 0.60 H new ATOM 0 HE2 PHE B 6 -12.080 12.903 -0.608 1.00 0.76 H new ATOM 0 HZ PHE B 6 -11.980 14.048 -2.784 1.00 0.70 H new ATOM 126 N TYR B 7 -6.997 18.522 0.061 1.00 0.41 N ATOM 127 CA TYR B 7 -6.092 19.139 -0.908 1.00 0.48 C ATOM 128 C TYR B 7 -4.637 19.074 -0.434 1.00 0.49 C ATOM 129 O TYR B 7 -3.716 18.919 -1.234 1.00 0.59 O ATOM 130 CB TYR B 7 -6.504 20.597 -1.143 1.00 0.67 C ATOM 131 CG TYR B 7 -5.704 21.307 -2.216 1.00 0.84 C ATOM 132 CD1 TYR B 7 -5.602 20.782 -3.498 1.00 0.94 C ATOM 133 CD2 TYR B 7 -5.057 22.508 -1.947 1.00 1.01 C ATOM 134 CE1 TYR B 7 -4.876 21.430 -4.480 1.00 1.18 C ATOM 135 CE2 TYR B 7 -4.331 23.163 -2.924 1.00 1.24 C ATOM 136 CZ TYR B 7 -4.244 22.621 -4.189 1.00 1.32 C ATOM 137 OH TYR B 7 -3.519 23.270 -5.163 1.00 1.58 O ATOM 0 H TYR B 7 -7.522 19.191 0.624 1.00 0.41 H new ATOM 0 HA TYR B 7 -6.163 18.583 -1.843 1.00 0.48 H new ATOM 0 HB2 TYR B 7 -7.559 20.625 -1.415 1.00 0.67 H new ATOM 0 HB3 TYR B 7 -6.402 21.146 -0.207 1.00 0.67 H new ATOM 0 HD1 TYR B 7 -6.098 19.852 -3.732 1.00 0.94 H new ATOM 0 HD2 TYR B 7 -5.123 22.936 -0.958 1.00 1.01 H new ATOM 0 HE1 TYR B 7 -4.804 21.006 -5.471 1.00 1.18 H new ATOM 0 HE2 TYR B 7 -3.834 24.095 -2.698 1.00 1.24 H new ATOM 0 HH TYR B 7 -3.139 24.094 -4.793 1.00 1.58 H new ATOM 147 N THR B 8 -4.439 19.208 0.874 1.00 0.48 N ATOM 148 CA THR B 8 -3.100 19.178 1.463 1.00 0.53 C ATOM 149 C THR B 8 -2.529 17.759 1.552 1.00 0.43 C ATOM 150 O THR B 8 -1.316 17.569 1.477 1.00 0.55 O ATOM 151 CB THR B 8 -3.084 19.815 2.869 1.00 0.64 C ATOM 152 OG1 THR B 8 -4.060 19.187 3.710 1.00 0.62 O ATOM 153 CG2 THR B 8 -3.365 21.310 2.791 1.00 0.84 C ATOM 0 H THR B 8 -5.191 19.339 1.551 1.00 0.48 H new ATOM 0 HA THR B 8 -2.470 19.762 0.792 1.00 0.53 H new ATOM 0 HB THR B 8 -2.091 19.667 3.294 1.00 0.64 H new ATOM 0 HG1 THR B 8 -4.039 19.598 4.599 1.00 0.62 H new ATOM 0 HG21 THR B 8 -3.348 21.736 3.794 1.00 0.84 H new ATOM 0 HG22 THR B 8 -2.602 21.792 2.179 1.00 0.84 H new ATOM 0 HG23 THR B 8 -4.346 21.473 2.344 1.00 0.84 H new ATOM 161 N ILE B 9 -3.400 16.765 1.720 1.00 0.32 N ATOM 162 CA ILE B 9 -2.952 15.376 1.825 1.00 0.37 C ATOM 163 C ILE B 9 -4.056 14.381 1.434 1.00 0.34 C ATOM 164 O ILE B 9 -5.220 14.552 1.797 1.00 0.34 O ATOM 165 CB ILE B 9 -2.440 15.057 3.255 1.00 0.51 C ATOM 166 CG1 ILE B 9 -1.925 13.615 3.335 1.00 0.68 C ATOM 167 CG2 ILE B 9 -3.533 15.299 4.291 1.00 0.60 C ATOM 168 CD1 ILE B 9 -1.298 13.258 4.668 1.00 0.87 C ATOM 0 H ILE B 9 -4.410 16.892 1.786 1.00 0.32 H new ATOM 0 HA ILE B 9 -2.129 15.262 1.120 1.00 0.37 H new ATOM 0 HB ILE B 9 -1.611 15.729 3.477 1.00 0.51 H new ATOM 0 HG12 ILE B 9 -2.753 12.933 3.140 1.00 0.68 H new ATOM 0 HG13 ILE B 9 -1.190 13.458 2.546 1.00 0.68 H new ATOM 0 HG21 ILE B 9 -3.150 15.068 5.285 1.00 0.60 H new ATOM 0 HG22 ILE B 9 -3.844 16.343 4.255 1.00 0.60 H new ATOM 0 HG23 ILE B 9 -4.388 14.659 4.074 1.00 0.60 H new ATOM 0 HD11 ILE B 9 -0.959 12.222 4.645 1.00 0.87 H new ATOM 0 HD12 ILE B 9 -0.448 13.914 4.858 1.00 0.87 H new ATOM 0 HD13 ILE B 9 -2.035 13.381 5.461 1.00 0.87 H new ATOM 180 N ASN B 10 -3.657 13.343 0.687 1.00 0.38 N ATOM 181 CA ASN B 10 -4.566 12.288 0.222 1.00 0.40 C ATOM 182 C ASN B 10 -5.651 12.842 -0.714 1.00 0.41 C ATOM 183 O ASN B 10 -6.843 12.616 -0.507 1.00 0.46 O ATOM 184 CB ASN B 10 -5.196 11.551 1.412 1.00 0.44 C ATOM 185 CG ASN B 10 -5.512 10.101 1.092 1.00 0.47 C ATOM 186 OD1 ASN B 10 -4.642 9.343 0.679 1.00 0.51 O ATOM 187 ND2 ASN B 10 -6.757 9.702 1.287 1.00 0.54 N ATOM 0 H ASN B 10 -2.691 13.211 0.387 1.00 0.38 H new ATOM 0 HA ASN B 10 -3.974 11.575 -0.352 1.00 0.40 H new ATOM 0 HB2 ASN B 10 -4.516 11.593 2.263 1.00 0.44 H new ATOM 0 HB3 ASN B 10 -6.111 12.063 1.710 1.00 0.44 H new ATOM 0 HD21 ASN B 10 -7.019 8.736 1.093 1.00 0.54 H new ATOM 0 HD22 ASN B 10 -7.455 10.360 1.632 1.00 0.54 H new ATOM 194 N LEU B 11 -5.214 13.571 -1.743 1.00 0.41 N ATOM 195 CA LEU B 11 -6.125 14.171 -2.724 1.00 0.45 C ATOM 196 C LEU B 11 -6.935 13.112 -3.483 1.00 0.44 C ATOM 197 O LEU B 11 -8.156 13.035 -3.358 1.00 0.55 O ATOM 198 CB LEU B 11 -5.327 15.017 -3.721 1.00 0.50 C ATOM 199 CG LEU B 11 -5.611 16.520 -3.686 1.00 1.00 C ATOM 200 CD1 LEU B 11 -4.651 17.260 -4.603 1.00 1.09 C ATOM 201 CD2 LEU B 11 -7.052 16.802 -4.087 1.00 1.49 C ATOM 0 H LEU B 11 -4.228 13.762 -1.920 1.00 0.41 H new ATOM 0 HA LEU B 11 -6.829 14.798 -2.177 1.00 0.45 H new ATOM 0 HB2 LEU B 11 -4.265 14.861 -3.534 1.00 0.50 H new ATOM 0 HB3 LEU B 11 -5.531 14.650 -4.727 1.00 0.50 H new ATOM 0 HG LEU B 11 -5.463 16.876 -2.666 1.00 1.00 H new ATOM 0 HD11 LEU B 11 -4.865 18.328 -4.568 1.00 1.09 H new ATOM 0 HD12 LEU B 11 -3.626 17.084 -4.275 1.00 1.09 H new ATOM 0 HD13 LEU B 11 -4.772 16.899 -5.624 1.00 1.09 H new ATOM 0 HD21 LEU B 11 -7.235 17.876 -4.056 1.00 1.49 H new ATOM 0 HD22 LEU B 11 -7.227 16.433 -5.098 1.00 1.49 H new ATOM 0 HD23 LEU B 11 -7.727 16.299 -3.395 1.00 1.49 H new ATOM 213 N ILE B 12 -6.245 12.297 -4.267 1.00 0.41 N ATOM 214 CA ILE B 12 -6.896 11.241 -5.042 1.00 0.42 C ATOM 215 C ILE B 12 -5.883 10.164 -5.445 1.00 0.42 C ATOM 216 O ILE B 12 -6.080 8.988 -5.146 1.00 0.42 O ATOM 217 CB ILE B 12 -7.628 11.805 -6.290 1.00 0.50 C ATOM 218 CG1 ILE B 12 -8.223 10.670 -7.130 1.00 0.57 C ATOM 219 CG2 ILE B 12 -6.706 12.674 -7.136 1.00 0.55 C ATOM 220 CD1 ILE B 12 -9.335 9.914 -6.432 1.00 0.62 C ATOM 0 H ILE B 12 -5.233 12.344 -4.386 1.00 0.41 H new ATOM 0 HA ILE B 12 -7.652 10.786 -4.403 1.00 0.42 H new ATOM 0 HB ILE B 12 -8.443 12.436 -5.935 1.00 0.50 H new ATOM 0 HG12 ILE B 12 -8.606 11.083 -8.063 1.00 0.57 H new ATOM 0 HG13 ILE B 12 -7.430 9.970 -7.393 1.00 0.57 H new ATOM 0 HG21 ILE B 12 -7.253 13.051 -8.000 1.00 0.55 H new ATOM 0 HG22 ILE B 12 -6.348 13.513 -6.539 1.00 0.55 H new ATOM 0 HG23 ILE B 12 -5.857 12.081 -7.475 1.00 0.55 H new ATOM 0 HD11 ILE B 12 -9.707 9.126 -7.087 1.00 0.62 H new ATOM 0 HD12 ILE B 12 -8.952 9.471 -5.513 1.00 0.62 H new ATOM 0 HD13 ILE B 12 -10.147 10.600 -6.193 1.00 0.62 H new ATOM 232 N ILE B 13 -4.784 10.574 -6.083 1.00 0.45 N ATOM 233 CA ILE B 13 -3.726 9.640 -6.482 1.00 0.49 C ATOM 234 C ILE B 13 -3.204 8.858 -5.262 1.00 0.45 C ATOM 235 O ILE B 13 -3.233 7.622 -5.254 1.00 0.45 O ATOM 236 CB ILE B 13 -2.559 10.380 -7.175 1.00 0.57 C ATOM 237 CG1 ILE B 13 -3.045 11.043 -8.466 1.00 0.65 C ATOM 238 CG2 ILE B 13 -1.412 9.424 -7.461 1.00 0.63 C ATOM 239 CD1 ILE B 13 -1.992 11.886 -9.153 1.00 0.76 C ATOM 0 H ILE B 13 -4.603 11.546 -6.335 1.00 0.45 H new ATOM 0 HA ILE B 13 -4.157 8.937 -7.195 1.00 0.49 H new ATOM 0 HB ILE B 13 -2.193 11.156 -6.503 1.00 0.57 H new ATOM 0 HG12 ILE B 13 -3.385 10.270 -9.155 1.00 0.65 H new ATOM 0 HG13 ILE B 13 -3.908 11.669 -8.239 1.00 0.65 H new ATOM 0 HG21 ILE B 13 -0.601 9.965 -7.949 1.00 0.63 H new ATOM 0 HG22 ILE B 13 -1.052 8.997 -6.525 1.00 0.63 H new ATOM 0 HG23 ILE B 13 -1.760 8.624 -8.115 1.00 0.63 H new ATOM 0 HD11 ILE B 13 -2.410 12.323 -10.060 1.00 0.76 H new ATOM 0 HD12 ILE B 13 -1.669 12.682 -8.482 1.00 0.76 H new ATOM 0 HD13 ILE B 13 -1.138 11.261 -9.412 1.00 0.76 H new ATOM 251 N PRO B 14 -2.753 9.566 -4.192 1.00 0.43 N ATOM 252 CA PRO B 14 -2.270 8.927 -2.957 1.00 0.42 C ATOM 253 C PRO B 14 -3.310 7.959 -2.385 1.00 0.37 C ATOM 254 O PRO B 14 -2.989 6.836 -2.008 1.00 0.37 O ATOM 255 CB PRO B 14 -2.063 10.113 -1.996 1.00 0.43 C ATOM 256 CG PRO B 14 -2.842 11.231 -2.605 1.00 0.41 C ATOM 257 CD PRO B 14 -2.698 11.031 -4.078 1.00 0.45 C ATOM 0 HA PRO B 14 -1.369 8.336 -3.121 1.00 0.42 H new ATOM 0 HB2 PRO B 14 -2.423 9.879 -0.994 1.00 0.43 H new ATOM 0 HB3 PRO B 14 -1.008 10.369 -1.904 1.00 0.43 H new ATOM 0 HG2 PRO B 14 -3.888 11.197 -2.301 1.00 0.41 H new ATOM 0 HG3 PRO B 14 -2.451 12.201 -2.296 1.00 0.41 H new ATOM 0 HD2 PRO B 14 -3.500 11.514 -4.636 1.00 0.45 H new ATOM 0 HD3 PRO B 14 -1.759 11.435 -4.455 1.00 0.45 H new ATOM 265 N CYS B 15 -4.566 8.404 -2.353 1.00 0.37 N ATOM 266 CA CYS B 15 -5.665 7.582 -1.852 1.00 0.36 C ATOM 267 C CYS B 15 -5.805 6.301 -2.674 1.00 0.37 C ATOM 268 O CYS B 15 -5.980 5.216 -2.120 1.00 0.37 O ATOM 269 CB CYS B 15 -6.978 8.371 -1.888 1.00 0.40 C ATOM 270 SG CYS B 15 -8.391 7.499 -1.169 1.00 0.47 S ATOM 0 H CYS B 15 -4.847 9.332 -2.669 1.00 0.37 H new ATOM 0 HA CYS B 15 -5.441 7.309 -0.821 1.00 0.36 H new ATOM 0 HB2 CYS B 15 -6.838 9.312 -1.356 1.00 0.40 H new ATOM 0 HB3 CYS B 15 -7.209 8.622 -2.923 1.00 0.40 H new ATOM 0 HG CYS B 15 -9.449 8.250 -1.246 1.00 0.47 H new ATOM 276 N VAL B 16 -5.716 6.433 -3.997 1.00 0.39 N ATOM 277 CA VAL B 16 -5.818 5.310 -4.899 1.00 0.42 C ATOM 278 C VAL B 16 -4.680 4.299 -4.693 1.00 0.41 C ATOM 279 O VAL B 16 -4.931 3.095 -4.575 1.00 0.41 O ATOM 280 CB VAL B 16 -5.826 5.819 -6.352 1.00 0.48 C ATOM 281 CG1 VAL B 16 -5.534 4.702 -7.319 1.00 0.55 C ATOM 282 CG2 VAL B 16 -7.163 6.469 -6.681 1.00 0.53 C ATOM 0 H VAL B 16 -5.571 7.328 -4.464 1.00 0.39 H new ATOM 0 HA VAL B 16 -6.751 4.789 -4.685 1.00 0.42 H new ATOM 0 HB VAL B 16 -5.039 6.567 -6.451 1.00 0.48 H new ATOM 0 HG11 VAL B 16 -5.546 5.090 -8.338 1.00 0.55 H new ATOM 0 HG12 VAL B 16 -4.552 4.281 -7.103 1.00 0.55 H new ATOM 0 HG13 VAL B 16 -6.292 3.925 -7.218 1.00 0.55 H new ATOM 0 HG21 VAL B 16 -7.151 6.823 -7.712 1.00 0.53 H new ATOM 0 HG22 VAL B 16 -7.963 5.739 -6.557 1.00 0.53 H new ATOM 0 HG23 VAL B 16 -7.333 7.311 -6.010 1.00 0.53 H new ATOM 292 N LEU B 17 -3.431 4.775 -4.641 1.00 0.41 N ATOM 293 CA LEU B 17 -2.301 3.868 -4.443 1.00 0.41 C ATOM 294 C LEU B 17 -2.336 3.226 -3.050 1.00 0.38 C ATOM 295 O LEU B 17 -2.135 2.019 -2.921 1.00 0.38 O ATOM 296 CB LEU B 17 -0.965 4.578 -4.715 1.00 0.46 C ATOM 297 CG LEU B 17 -0.756 5.918 -4.011 1.00 0.48 C ATOM 298 CD1 LEU B 17 0.009 5.733 -2.712 1.00 0.52 C ATOM 299 CD2 LEU B 17 -0.031 6.885 -4.931 1.00 0.55 C ATOM 0 H LEU B 17 -3.182 5.760 -4.731 1.00 0.41 H new ATOM 0 HA LEU B 17 -2.391 3.060 -5.169 1.00 0.41 H new ATOM 0 HB2 LEU B 17 -0.156 3.908 -4.424 1.00 0.46 H new ATOM 0 HB3 LEU B 17 -0.875 4.738 -5.789 1.00 0.46 H new ATOM 0 HG LEU B 17 -1.732 6.337 -3.767 1.00 0.48 H new ATOM 0 HD11 LEU B 17 0.145 6.701 -2.229 1.00 0.52 H new ATOM 0 HD12 LEU B 17 -0.552 5.073 -2.050 1.00 0.52 H new ATOM 0 HD13 LEU B 17 0.983 5.292 -2.923 1.00 0.52 H new ATOM 0 HD21 LEU B 17 0.112 7.836 -4.419 1.00 0.55 H new ATOM 0 HD22 LEU B 17 0.939 6.470 -5.204 1.00 0.55 H new ATOM 0 HD23 LEU B 17 -0.624 7.044 -5.832 1.00 0.55 H new ATOM 311 N ILE B 18 -2.627 4.020 -2.012 1.00 0.36 N ATOM 312 CA ILE B 18 -2.718 3.492 -0.652 1.00 0.36 C ATOM 313 C ILE B 18 -3.814 2.428 -0.562 1.00 0.34 C ATOM 314 O ILE B 18 -3.603 1.356 0.004 1.00 0.36 O ATOM 315 CB ILE B 18 -2.995 4.615 0.372 1.00 0.39 C ATOM 316 CG1 ILE B 18 -1.803 5.574 0.438 1.00 0.45 C ATOM 317 CG2 ILE B 18 -3.299 4.040 1.752 1.00 0.45 C ATOM 318 CD1 ILE B 18 -0.539 4.950 0.998 1.00 0.52 C ATOM 0 H ILE B 18 -2.802 5.022 -2.090 1.00 0.36 H new ATOM 0 HA ILE B 18 -1.756 3.039 -0.411 1.00 0.36 H new ATOM 0 HB ILE B 18 -3.874 5.169 0.042 1.00 0.39 H new ATOM 0 HG12 ILE B 18 -1.597 5.950 -0.564 1.00 0.45 H new ATOM 0 HG13 ILE B 18 -2.074 6.433 1.052 1.00 0.45 H new ATOM 0 HG21 ILE B 18 -3.490 4.854 2.451 1.00 0.45 H new ATOM 0 HG22 ILE B 18 -4.178 3.399 1.693 1.00 0.45 H new ATOM 0 HG23 ILE B 18 -2.446 3.456 2.099 1.00 0.45 H new ATOM 0 HD11 ILE B 18 0.258 5.693 1.012 1.00 0.52 H new ATOM 0 HD12 ILE B 18 -0.725 4.599 2.013 1.00 0.52 H new ATOM 0 HD13 ILE B 18 -0.240 4.109 0.372 1.00 0.52 H new ATOM 330 N THR B 19 -4.977 2.719 -1.151 1.00 0.34 N ATOM 331 CA THR B 19 -6.091 1.769 -1.156 1.00 0.36 C ATOM 332 C THR B 19 -5.702 0.496 -1.908 1.00 0.35 C ATOM 333 O THR B 19 -5.940 -0.613 -1.432 1.00 0.38 O ATOM 334 CB THR B 19 -7.360 2.367 -1.805 1.00 0.40 C ATOM 335 OG1 THR B 19 -7.712 3.596 -1.159 1.00 0.41 O ATOM 336 CG2 THR B 19 -8.530 1.396 -1.714 1.00 0.46 C ATOM 0 H THR B 19 -5.171 3.600 -1.628 1.00 0.34 H new ATOM 0 HA THR B 19 -6.314 1.536 -0.115 1.00 0.36 H new ATOM 0 HB THR B 19 -7.142 2.555 -2.856 1.00 0.40 H new ATOM 0 HG1 THR B 19 -6.955 4.217 -1.202 1.00 0.41 H new ATOM 0 HG21 THR B 19 -9.410 1.842 -2.178 1.00 0.46 H new ATOM 0 HG22 THR B 19 -8.276 0.471 -2.232 1.00 0.46 H new ATOM 0 HG23 THR B 19 -8.742 1.179 -0.667 1.00 0.46 H new ATOM 344 N SER B 20 -5.083 0.669 -3.080 1.00 0.35 N ATOM 345 CA SER B 20 -4.643 -0.466 -3.895 1.00 0.37 C ATOM 346 C SER B 20 -3.665 -1.345 -3.121 1.00 0.34 C ATOM 347 O SER B 20 -3.870 -2.552 -3.004 1.00 0.34 O ATOM 348 CB SER B 20 -3.983 0.020 -5.189 1.00 0.42 C ATOM 349 OG SER B 20 -4.877 0.811 -5.954 1.00 0.48 O ATOM 0 H SER B 20 -4.876 1.582 -3.484 1.00 0.35 H new ATOM 0 HA SER B 20 -5.525 -1.056 -4.145 1.00 0.37 H new ATOM 0 HB2 SER B 20 -3.092 0.601 -4.950 1.00 0.42 H new ATOM 0 HB3 SER B 20 -3.656 -0.837 -5.778 1.00 0.42 H new ATOM 0 HG SER B 20 -5.127 1.609 -5.443 1.00 0.48 H new ATOM 355 N LEU B 21 -2.614 -0.733 -2.571 1.00 0.35 N ATOM 356 CA LEU B 21 -1.626 -1.472 -1.787 1.00 0.36 C ATOM 357 C LEU B 21 -2.290 -2.167 -0.599 1.00 0.34 C ATOM 358 O LEU B 21 -2.021 -3.344 -0.330 1.00 0.34 O ATOM 359 CB LEU B 21 -0.505 -0.545 -1.304 1.00 0.43 C ATOM 360 CG LEU B 21 0.695 -0.414 -2.252 1.00 0.50 C ATOM 361 CD1 LEU B 21 1.324 -1.776 -2.499 1.00 0.55 C ATOM 362 CD2 LEU B 21 0.285 0.230 -3.568 1.00 0.54 C ATOM 0 H LEU B 21 -2.427 0.266 -2.654 1.00 0.35 H new ATOM 0 HA LEU B 21 -1.186 -2.233 -2.432 1.00 0.36 H new ATOM 0 HB2 LEU B 21 -0.924 0.447 -1.136 1.00 0.43 H new ATOM 0 HB3 LEU B 21 -0.147 -0.907 -0.340 1.00 0.43 H new ATOM 0 HG LEU B 21 1.433 0.232 -1.777 1.00 0.50 H new ATOM 0 HD11 LEU B 21 2.174 -1.668 -3.173 1.00 0.55 H new ATOM 0 HD12 LEU B 21 1.663 -2.197 -1.553 1.00 0.55 H new ATOM 0 HD13 LEU B 21 0.587 -2.441 -2.949 1.00 0.55 H new ATOM 0 HD21 LEU B 21 1.155 0.310 -4.220 1.00 0.54 H new ATOM 0 HD22 LEU B 21 -0.476 -0.383 -4.051 1.00 0.54 H new ATOM 0 HD23 LEU B 21 -0.118 1.224 -3.376 1.00 0.54 H new ATOM 374 N ALA B 22 -3.179 -1.449 0.096 1.00 0.35 N ATOM 375 CA ALA B 22 -3.888 -2.030 1.230 1.00 0.37 C ATOM 376 C ALA B 22 -4.663 -3.262 0.797 1.00 0.33 C ATOM 377 O ALA B 22 -4.445 -4.329 1.329 1.00 0.35 O ATOM 378 CB ALA B 22 -4.823 -1.026 1.884 1.00 0.42 C ATOM 0 H ALA B 22 -3.419 -0.479 -0.106 1.00 0.35 H new ATOM 0 HA ALA B 22 -3.141 -2.319 1.969 1.00 0.37 H new ATOM 0 HB1 ALA B 22 -5.333 -1.497 2.724 1.00 0.42 H new ATOM 0 HB2 ALA B 22 -4.248 -0.172 2.241 1.00 0.42 H new ATOM 0 HB3 ALA B 22 -5.560 -0.688 1.156 1.00 0.42 H new ATOM 384 N ILE B 23 -5.538 -3.116 -0.194 1.00 0.32 N ATOM 385 CA ILE B 23 -6.320 -4.251 -0.707 1.00 0.32 C ATOM 386 C ILE B 23 -5.405 -5.403 -1.139 1.00 0.29 C ATOM 387 O ILE B 23 -5.706 -6.558 -0.873 1.00 0.31 O ATOM 388 CB ILE B 23 -7.222 -3.828 -1.892 1.00 0.37 C ATOM 389 CG1 ILE B 23 -8.189 -2.717 -1.464 1.00 0.43 C ATOM 390 CG2 ILE B 23 -7.996 -5.019 -2.445 1.00 0.43 C ATOM 391 CD1 ILE B 23 -9.086 -3.092 -0.303 1.00 0.54 C ATOM 0 H ILE B 23 -5.727 -2.229 -0.660 1.00 0.32 H new ATOM 0 HA ILE B 23 -6.957 -4.594 0.108 1.00 0.32 H new ATOM 0 HB ILE B 23 -6.577 -3.445 -2.683 1.00 0.37 H new ATOM 0 HG12 ILE B 23 -7.612 -1.833 -1.193 1.00 0.43 H new ATOM 0 HG13 ILE B 23 -8.811 -2.443 -2.316 1.00 0.43 H new ATOM 0 HG21 ILE B 23 -8.621 -4.693 -3.276 1.00 0.43 H new ATOM 0 HG22 ILE B 23 -7.296 -5.778 -2.794 1.00 0.43 H new ATOM 0 HG23 ILE B 23 -8.626 -5.440 -1.661 1.00 0.43 H new ATOM 0 HD11 ILE B 23 -9.739 -2.253 -0.062 1.00 0.54 H new ATOM 0 HD12 ILE B 23 -9.691 -3.957 -0.575 1.00 0.54 H new ATOM 0 HD13 ILE B 23 -8.474 -3.337 0.565 1.00 0.54 H new ATOM 403 N LEU B 24 -4.275 -5.091 -1.774 1.00 0.28 N ATOM 404 CA LEU B 24 -3.331 -6.133 -2.189 1.00 0.30 C ATOM 405 C LEU B 24 -2.823 -6.924 -0.974 1.00 0.30 C ATOM 406 O LEU B 24 -2.769 -8.154 -0.998 1.00 0.32 O ATOM 407 CB LEU B 24 -2.146 -5.524 -2.945 1.00 0.36 C ATOM 408 CG LEU B 24 -2.487 -4.902 -4.302 1.00 0.42 C ATOM 409 CD1 LEU B 24 -1.253 -4.265 -4.922 1.00 0.52 C ATOM 410 CD2 LEU B 24 -3.074 -5.949 -5.239 1.00 0.50 C ATOM 0 H LEU B 24 -3.992 -4.140 -2.010 1.00 0.28 H new ATOM 0 HA LEU B 24 -3.860 -6.814 -2.856 1.00 0.30 H new ATOM 0 HB2 LEU B 24 -1.690 -4.759 -2.317 1.00 0.36 H new ATOM 0 HB3 LEU B 24 -1.396 -6.300 -3.097 1.00 0.36 H new ATOM 0 HG LEU B 24 -3.234 -4.124 -4.144 1.00 0.42 H new ATOM 0 HD11 LEU B 24 -1.514 -3.828 -5.886 1.00 0.52 H new ATOM 0 HD12 LEU B 24 -0.875 -3.485 -4.261 1.00 0.52 H new ATOM 0 HD13 LEU B 24 -0.484 -5.024 -5.064 1.00 0.52 H new ATOM 0 HD21 LEU B 24 -3.310 -5.488 -6.198 1.00 0.50 H new ATOM 0 HD22 LEU B 24 -2.350 -6.749 -5.390 1.00 0.50 H new ATOM 0 HD23 LEU B 24 -3.983 -6.360 -4.801 1.00 0.50 H new ATOM 422 N VAL B 25 -2.468 -6.205 0.089 1.00 0.32 N ATOM 423 CA VAL B 25 -1.980 -6.831 1.327 1.00 0.37 C ATOM 424 C VAL B 25 -3.134 -7.415 2.161 1.00 0.38 C ATOM 425 O VAL B 25 -3.020 -8.479 2.764 1.00 0.43 O ATOM 426 CB VAL B 25 -1.216 -5.798 2.187 1.00 0.43 C ATOM 427 CG1 VAL B 25 -0.794 -6.389 3.524 1.00 0.53 C ATOM 428 CG2 VAL B 25 -0.012 -5.266 1.429 1.00 0.46 C ATOM 0 H VAL B 25 -2.507 -5.186 0.123 1.00 0.32 H new ATOM 0 HA VAL B 25 -1.313 -7.642 1.036 1.00 0.37 H new ATOM 0 HB VAL B 25 -1.892 -4.969 2.394 1.00 0.43 H new ATOM 0 HG11 VAL B 25 -0.260 -5.635 4.102 1.00 0.53 H new ATOM 0 HG12 VAL B 25 -1.678 -6.710 4.075 1.00 0.53 H new ATOM 0 HG13 VAL B 25 -0.142 -7.245 3.354 1.00 0.53 H new ATOM 0 HG21 VAL B 25 0.516 -4.540 2.047 1.00 0.46 H new ATOM 0 HG22 VAL B 25 0.658 -6.090 1.186 1.00 0.46 H new ATOM 0 HG23 VAL B 25 -0.345 -4.785 0.509 1.00 0.46 H new ATOM 438 N PHE B 26 -4.222 -6.670 2.207 1.00 0.36 N ATOM 439 CA PHE B 26 -5.419 -7.021 2.971 1.00 0.41 C ATOM 440 C PHE B 26 -6.190 -8.207 2.381 1.00 0.40 C ATOM 441 O PHE B 26 -6.522 -9.158 3.089 1.00 0.46 O ATOM 442 CB PHE B 26 -6.334 -5.787 3.024 1.00 0.46 C ATOM 443 CG PHE B 26 -5.908 -4.745 4.031 1.00 0.53 C ATOM 444 CD1 PHE B 26 -4.572 -4.595 4.382 1.00 0.56 C ATOM 445 CD2 PHE B 26 -6.845 -3.916 4.629 1.00 0.67 C ATOM 446 CE1 PHE B 26 -4.182 -3.645 5.303 1.00 0.64 C ATOM 447 CE2 PHE B 26 -6.459 -2.963 5.553 1.00 0.76 C ATOM 448 CZ PHE B 26 -5.127 -2.829 5.891 1.00 0.71 C ATOM 0 H PHE B 26 -4.307 -5.785 1.707 1.00 0.36 H new ATOM 0 HA PHE B 26 -5.100 -7.328 3.967 1.00 0.41 H new ATOM 0 HB2 PHE B 26 -6.366 -5.329 2.035 1.00 0.46 H new ATOM 0 HB3 PHE B 26 -7.348 -6.110 3.259 1.00 0.46 H new ATOM 0 HD1 PHE B 26 -3.828 -5.232 3.927 1.00 0.56 H new ATOM 0 HD2 PHE B 26 -7.889 -4.016 4.370 1.00 0.67 H new ATOM 0 HE1 PHE B 26 -3.139 -3.540 5.563 1.00 0.64 H new ATOM 0 HE2 PHE B 26 -7.199 -2.323 6.010 1.00 0.76 H new ATOM 0 HZ PHE B 26 -4.825 -2.086 6.615 1.00 0.71 H new ATOM 458 N TYR B 27 -6.496 -8.133 1.093 1.00 0.36 N ATOM 459 CA TYR B 27 -7.263 -9.177 0.410 1.00 0.39 C ATOM 460 C TYR B 27 -6.416 -10.394 0.000 1.00 0.36 C ATOM 461 O TYR B 27 -6.500 -10.861 -1.138 1.00 0.41 O ATOM 462 CB TYR B 27 -7.959 -8.576 -0.817 1.00 0.43 C ATOM 463 CG TYR B 27 -9.224 -7.803 -0.503 1.00 0.52 C ATOM 464 CD1 TYR B 27 -9.295 -6.942 0.585 1.00 0.55 C ATOM 465 CD2 TYR B 27 -10.350 -7.935 -1.306 1.00 0.64 C ATOM 466 CE1 TYR B 27 -10.450 -6.236 0.863 1.00 0.66 C ATOM 467 CE2 TYR B 27 -11.509 -7.234 -1.035 1.00 0.73 C ATOM 468 CZ TYR B 27 -11.553 -6.385 0.050 1.00 0.72 C ATOM 469 OH TYR B 27 -12.705 -5.682 0.322 1.00 0.83 O ATOM 0 H TYR B 27 -6.224 -7.355 0.492 1.00 0.36 H new ATOM 0 HA TYR B 27 -7.999 -9.549 1.122 1.00 0.39 H new ATOM 0 HB2 TYR B 27 -7.260 -7.913 -1.328 1.00 0.43 H new ATOM 0 HB3 TYR B 27 -8.202 -9.380 -1.512 1.00 0.43 H new ATOM 0 HD1 TYR B 27 -8.433 -6.822 1.224 1.00 0.55 H new ATOM 0 HD2 TYR B 27 -10.319 -8.598 -2.158 1.00 0.64 H new ATOM 0 HE1 TYR B 27 -10.488 -5.571 1.713 1.00 0.66 H new ATOM 0 HE2 TYR B 27 -12.375 -7.350 -1.669 1.00 0.73 H new ATOM 0 HH TYR B 27 -13.387 -5.900 -0.347 1.00 0.83 H new ATOM 479 N LEU B 28 -5.626 -10.926 0.927 1.00 0.35 N ATOM 480 CA LEU B 28 -4.809 -12.105 0.641 1.00 0.37 C ATOM 481 C LEU B 28 -5.634 -13.388 0.786 1.00 0.39 C ATOM 482 O LEU B 28 -6.267 -13.615 1.820 1.00 0.42 O ATOM 483 CB LEU B 28 -3.599 -12.167 1.574 1.00 0.42 C ATOM 484 CG LEU B 28 -2.515 -11.125 1.305 1.00 0.51 C ATOM 485 CD1 LEU B 28 -1.425 -11.216 2.359 1.00 0.62 C ATOM 486 CD2 LEU B 28 -1.927 -11.313 -0.087 1.00 0.59 C ATOM 0 H LEU B 28 -5.533 -10.565 1.876 1.00 0.35 H new ATOM 0 HA LEU B 28 -4.459 -12.023 -0.388 1.00 0.37 H new ATOM 0 HB2 LEU B 28 -3.946 -12.050 2.601 1.00 0.42 H new ATOM 0 HB3 LEU B 28 -3.153 -13.159 1.499 1.00 0.42 H new ATOM 0 HG LEU B 28 -2.966 -10.134 1.356 1.00 0.51 H new ATOM 0 HD11 LEU B 28 -0.659 -10.468 2.155 1.00 0.62 H new ATOM 0 HD12 LEU B 28 -1.855 -11.036 3.344 1.00 0.62 H new ATOM 0 HD13 LEU B 28 -0.978 -12.210 2.335 1.00 0.62 H new ATOM 0 HD21 LEU B 28 -1.156 -10.562 -0.261 1.00 0.59 H new ATOM 0 HD22 LEU B 28 -1.488 -12.308 -0.165 1.00 0.59 H new ATOM 0 HD23 LEU B 28 -2.715 -11.204 -0.832 1.00 0.59 H new ATOM 498 N PRO B 29 -5.632 -14.254 -0.245 1.00 0.48 N ATOM 499 CA PRO B 29 -6.383 -15.522 -0.224 1.00 0.57 C ATOM 500 C PRO B 29 -5.733 -16.598 0.658 1.00 0.59 C ATOM 501 O PRO B 29 -5.764 -17.786 0.332 1.00 0.68 O ATOM 502 CB PRO B 29 -6.367 -15.951 -1.691 1.00 0.69 C ATOM 503 CG PRO B 29 -5.112 -15.365 -2.242 1.00 0.68 C ATOM 504 CD PRO B 29 -4.901 -14.065 -1.511 1.00 0.57 C ATOM 0 HA PRO B 29 -7.380 -15.394 0.198 1.00 0.57 H new ATOM 0 HB2 PRO B 29 -6.372 -17.037 -1.786 1.00 0.69 H new ATOM 0 HB3 PRO B 29 -7.244 -15.580 -2.222 1.00 0.69 H new ATOM 0 HG2 PRO B 29 -4.268 -16.038 -2.091 1.00 0.68 H new ATOM 0 HG3 PRO B 29 -5.198 -15.199 -3.316 1.00 0.68 H new ATOM 0 HD2 PRO B 29 -3.843 -13.870 -1.337 1.00 0.57 H new ATOM 0 HD3 PRO B 29 -5.292 -13.219 -2.077 1.00 0.57 H new ATOM 512 N SER B 30 -5.159 -16.166 1.779 1.00 0.53 N ATOM 513 CA SER B 30 -4.501 -17.063 2.731 1.00 0.58 C ATOM 514 C SER B 30 -3.966 -16.281 3.924 1.00 0.52 C ATOM 515 O SER B 30 -3.329 -15.241 3.751 1.00 0.48 O ATOM 516 CB SER B 30 -3.331 -17.814 2.078 1.00 0.66 C ATOM 517 OG SER B 30 -2.718 -18.711 2.997 1.00 0.74 O ATOM 0 H SER B 30 -5.136 -15.184 2.054 1.00 0.53 H new ATOM 0 HA SER B 30 -5.250 -17.782 3.061 1.00 0.58 H new ATOM 0 HB2 SER B 30 -3.690 -18.367 1.210 1.00 0.66 H new ATOM 0 HB3 SER B 30 -2.592 -17.098 1.717 1.00 0.66 H new ATOM 0 HG SER B 30 -2.095 -18.217 3.570 1.00 0.74 H new ATOM 523 N ASP B 31 -4.206 -16.808 5.124 1.00 0.56 N ATOM 524 CA ASP B 31 -3.726 -16.192 6.368 1.00 0.55 C ATOM 525 C ASP B 31 -4.244 -14.757 6.555 1.00 0.49 C ATOM 526 O ASP B 31 -3.554 -13.911 7.125 1.00 0.53 O ATOM 527 CB ASP B 31 -2.196 -16.208 6.371 1.00 0.61 C ATOM 528 CG ASP B 31 -1.652 -17.574 6.006 1.00 0.71 C ATOM 529 OD1 ASP B 31 -1.752 -18.492 6.842 1.00 0.80 O ATOM 530 OD2 ASP B 31 -1.164 -17.735 4.862 1.00 0.76 O ATOM 0 H ASP B 31 -4.735 -17.669 5.265 1.00 0.56 H new ATOM 0 HA ASP B 31 -4.114 -16.774 7.204 1.00 0.55 H new ATOM 0 HB2 ASP B 31 -1.822 -15.466 5.665 1.00 0.61 H new ATOM 0 HB3 ASP B 31 -1.830 -15.922 7.357 1.00 0.61 H new ATOM 535 N CYS B 32 -5.466 -14.495 6.087 1.00 0.45 N ATOM 536 CA CYS B 32 -6.074 -13.163 6.215 1.00 0.43 C ATOM 537 C CYS B 32 -7.524 -13.162 5.723 1.00 0.44 C ATOM 538 O CYS B 32 -8.436 -12.762 6.449 1.00 0.51 O ATOM 539 CB CYS B 32 -5.268 -12.123 5.426 1.00 0.41 C ATOM 540 SG CYS B 32 -5.848 -10.423 5.635 1.00 0.48 S ATOM 0 H CYS B 32 -6.055 -15.183 5.617 1.00 0.45 H new ATOM 0 HA CYS B 32 -6.065 -12.902 7.273 1.00 0.43 H new ATOM 0 HB2 CYS B 32 -4.224 -12.179 5.733 1.00 0.41 H new ATOM 0 HB3 CYS B 32 -5.303 -12.380 4.367 1.00 0.41 H new ATOM 0 HG CYS B 32 -5.847 -9.820 4.484 1.00 0.48 H new ATOM 546 N GLY B 33 -7.729 -13.604 4.482 1.00 0.44 N ATOM 547 CA GLY B 33 -9.069 -13.639 3.902 1.00 0.50 C ATOM 548 C GLY B 33 -9.959 -14.750 4.452 1.00 0.60 C ATOM 549 O GLY B 33 -10.397 -15.622 3.703 1.00 0.70 O ATOM 0 H GLY B 33 -6.990 -13.940 3.864 1.00 0.44 H new ATOM 0 HA2 GLY B 33 -9.554 -12.679 4.078 1.00 0.50 H new ATOM 0 HA3 GLY B 33 -8.982 -13.759 2.822 1.00 0.50 H new ATOM 553 N GLU B 34 -10.229 -14.718 5.759 1.00 0.62 N ATOM 554 CA GLU B 34 -11.080 -15.727 6.408 1.00 0.74 C ATOM 555 C GLU B 34 -12.509 -15.686 5.852 1.00 0.83 C ATOM 556 O GLU B 34 -13.175 -16.714 5.725 1.00 0.94 O ATOM 557 CB GLU B 34 -11.149 -15.487 7.918 1.00 0.79 C ATOM 558 CG GLU B 34 -9.811 -15.235 8.590 1.00 0.74 C ATOM 559 CD GLU B 34 -9.980 -14.789 10.032 1.00 0.84 C ATOM 560 OE1 GLU B 34 -10.703 -13.789 10.261 1.00 0.93 O ATOM 561 OE2 GLU B 34 -9.403 -15.435 10.931 1.00 0.89 O ATOM 0 H GLU B 34 -9.871 -14.004 6.393 1.00 0.62 H new ATOM 0 HA GLU B 34 -10.634 -16.700 6.203 1.00 0.74 H new ATOM 0 HB2 GLU B 34 -11.799 -14.633 8.105 1.00 0.79 H new ATOM 0 HB3 GLU B 34 -11.617 -16.353 8.387 1.00 0.79 H new ATOM 0 HG2 GLU B 34 -9.211 -16.145 8.559 1.00 0.74 H new ATOM 0 HG3 GLU B 34 -9.263 -14.473 8.035 1.00 0.74 H new ATOM 568 N LYS B 35 -12.972 -14.477 5.542 1.00 0.83 N ATOM 569 CA LYS B 35 -14.319 -14.264 5.015 1.00 0.94 C ATOM 570 C LYS B 35 -14.275 -13.450 3.718 1.00 0.93 C ATOM 571 O LYS B 35 -13.327 -12.646 3.558 1.00 0.89 O ATOM 572 CB LYS B 35 -15.178 -13.538 6.058 1.00 1.04 C ATOM 573 CG LYS B 35 -15.356 -14.316 7.357 1.00 1.09 C ATOM 574 CD LYS B 35 -14.936 -13.502 8.578 1.00 1.09 C ATOM 575 CE LYS B 35 -13.470 -13.098 8.508 1.00 0.94 C ATOM 576 NZ LYS B 35 -12.948 -12.623 9.820 1.00 0.99 N ATOM 577 OXT LYS B 35 -15.187 -13.620 2.879 1.00 1.01 O ATOM 0 H LYS B 35 -12.428 -13.621 5.648 1.00 0.83 H new ATOM 0 HA LYS B 35 -14.760 -15.236 4.796 1.00 0.94 H new ATOM 0 HB2 LYS B 35 -14.723 -12.573 6.282 1.00 1.04 H new ATOM 0 HB3 LYS B 35 -16.159 -13.335 5.629 1.00 1.04 H new ATOM 0 HG2 LYS B 35 -16.400 -14.612 7.461 1.00 1.09 H new ATOM 0 HG3 LYS B 35 -14.768 -15.232 7.313 1.00 1.09 H new ATOM 0 HD2 LYS B 35 -15.557 -12.609 8.651 1.00 1.09 H new ATOM 0 HD3 LYS B 35 -15.110 -14.086 9.482 1.00 1.09 H new ATOM 0 HE2 LYS B 35 -12.877 -13.948 8.171 1.00 0.94 H new ATOM 0 HE3 LYS B 35 -13.348 -12.310 7.765 1.00 0.94 H new ATOM 0 HZ1 LYS B 35 -11.983 -12.985 9.961 1.00 0.99 H new ATOM 0 HZ2 LYS B 35 -12.933 -11.583 9.832 1.00 0.99 H new ATOM 0 HZ3 LYS B 35 -13.563 -12.969 10.584 1.00 0.99 H new TER 591 LYS B 35