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 30 SER OG : rot 68:sc= 1.79 USER MOD Set 1.2: B 35 LYS NZ :NH3+ -114:sc= -0.63! (180deg=-4.42!) USER MOD Set 2.1: B 8 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: B 10 ASN : amide:sc= -3.21! C(o=-3.2!,f=-12!) USER MOD Single : B 1 ARG N :NH3+ -170:sc= 0 (180deg=-0.104) 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 15 CYS SG : rot 180:sc= 0 USER MOD Single : B 19 THR OG1 : rot 63:sc= 1.3 USER MOD Single : B 20 SER OG : rot 63:sc= 1.23 USER MOD Single : B 27 TYR OH : rot 180:sc= 0 USER MOD Single : B 32 CYS SG : rot -20:sc= 0.235 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG B 1 -17.310 4.752 -15.477 1.00 0.85 N ATOM 2 CA ARG B 1 -16.287 5.691 -16.016 1.00 0.73 C ATOM 3 C ARG B 1 -14.868 5.217 -15.698 1.00 0.64 C ATOM 4 O ARG B 1 -14.604 4.734 -14.600 1.00 0.69 O ATOM 5 CB ARG B 1 -16.518 7.076 -15.405 1.00 0.76 C ATOM 6 CG ARG B 1 -17.800 7.749 -15.865 1.00 0.89 C ATOM 7 CD ARG B 1 -17.967 9.120 -15.227 1.00 0.96 C ATOM 8 NE ARG B 1 -16.882 10.031 -15.587 1.00 0.89 N ATOM 9 CZ ARG B 1 -16.784 11.266 -15.143 1.00 0.97 C ATOM 10 NH1 ARG B 1 -17.683 11.744 -14.324 1.00 1.12 N ATOM 11 NH2 ARG B 1 -15.784 12.021 -15.514 1.00 0.94 N ATOM 0 H1 ARG B 1 -18.246 5.007 -15.851 1.00 0.85 H new ATOM 0 H2 ARG B 1 -17.075 3.780 -15.764 1.00 0.85 H new ATOM 0 H3 ARG B 1 -17.324 4.812 -14.439 1.00 0.85 H new ATOM 0 HA ARG B 1 -16.388 5.731 -17.101 1.00 0.73 H new ATOM 0 HB2 ARG B 1 -16.538 6.984 -14.319 1.00 0.76 H new ATOM 0 HB3 ARG B 1 -15.673 7.718 -15.655 1.00 0.76 H new ATOM 0 HG2 ARG B 1 -17.791 7.850 -16.950 1.00 0.89 H new ATOM 0 HG3 ARG B 1 -18.654 7.121 -15.611 1.00 0.89 H new ATOM 0 HD2 ARG B 1 -18.919 9.550 -15.538 1.00 0.96 H new ATOM 0 HD3 ARG B 1 -18.005 9.013 -14.143 1.00 0.96 H new ATOM 0 HE ARG B 1 -16.158 9.689 -16.219 1.00 0.89 H new ATOM 0 HH11 ARG B 1 -18.464 11.159 -14.027 1.00 1.12 H new ATOM 0 HH12 ARG B 1 -17.604 12.702 -13.982 1.00 1.12 H new ATOM 0 HH21 ARG B 1 -15.076 11.654 -16.150 1.00 0.94 H new ATOM 0 HH22 ARG B 1 -15.711 12.978 -15.168 1.00 0.94 H new ATOM 27 N ARG B 2 -13.960 5.369 -16.660 1.00 0.58 N ATOM 28 CA ARG B 2 -12.564 4.971 -16.470 1.00 0.54 C ATOM 29 C ARG B 2 -11.856 5.923 -15.505 1.00 0.46 C ATOM 30 O ARG B 2 -12.008 7.141 -15.600 1.00 0.44 O ATOM 31 CB ARG B 2 -11.816 4.966 -17.808 1.00 0.61 C ATOM 32 CG ARG B 2 -12.255 3.875 -18.773 1.00 0.75 C ATOM 33 CD ARG B 2 -11.806 2.494 -18.314 1.00 0.84 C ATOM 34 NE ARG B 2 -10.349 2.372 -18.256 1.00 0.91 N ATOM 35 CZ ARG B 2 -9.723 1.251 -17.968 1.00 1.05 C ATOM 36 NH1 ARG B 2 -10.401 0.162 -17.719 1.00 1.13 N ATOM 37 NH2 ARG B 2 -8.417 1.217 -17.934 1.00 1.14 N ATOM 0 H ARG B 2 -14.164 5.764 -17.578 1.00 0.58 H new ATOM 0 HA ARG B 2 -12.561 3.965 -16.050 1.00 0.54 H new ATOM 0 HB2 ARG B 2 -11.951 5.935 -18.289 1.00 0.61 H new ATOM 0 HB3 ARG B 2 -10.750 4.853 -17.613 1.00 0.61 H new ATOM 0 HG2 ARG B 2 -13.341 3.890 -18.868 1.00 0.75 H new ATOM 0 HG3 ARG B 2 -11.845 4.079 -19.762 1.00 0.75 H new ATOM 0 HD2 ARG B 2 -12.225 2.288 -17.329 1.00 0.84 H new ATOM 0 HD3 ARG B 2 -12.204 1.741 -18.994 1.00 0.84 H new ATOM 0 HE ARG B 2 -9.788 3.201 -18.449 1.00 0.91 H new ATOM 0 HH11 ARG B 2 -11.420 0.178 -17.747 1.00 1.13 H new ATOM 0 HH12 ARG B 2 -9.911 -0.704 -17.496 1.00 1.13 H new ATOM 0 HH21 ARG B 2 -7.880 2.061 -18.131 1.00 1.14 H new ATOM 0 HH22 ARG B 2 -7.935 0.346 -17.710 1.00 1.14 H new ATOM 51 N LYS B 3 -11.080 5.365 -14.586 1.00 0.48 N ATOM 52 CA LYS B 3 -10.346 6.176 -13.622 1.00 0.46 C ATOM 53 C LYS B 3 -9.263 6.994 -14.322 1.00 0.39 C ATOM 54 O LYS B 3 -8.590 6.504 -15.229 1.00 0.45 O ATOM 55 CB LYS B 3 -9.717 5.296 -12.537 1.00 0.56 C ATOM 56 CG LYS B 3 -8.807 4.199 -13.073 1.00 0.63 C ATOM 57 CD LYS B 3 -8.118 3.446 -11.945 1.00 0.75 C ATOM 58 CE LYS B 3 -9.120 2.719 -11.062 1.00 0.85 C ATOM 59 NZ LYS B 3 -8.451 2.005 -9.939 1.00 0.96 N ATOM 0 H LYS B 3 -10.942 4.359 -14.487 1.00 0.48 H new ATOM 0 HA LYS B 3 -11.053 6.858 -13.150 1.00 0.46 H new ATOM 0 HB2 LYS B 3 -9.144 5.929 -11.859 1.00 0.56 H new ATOM 0 HB3 LYS B 3 -10.513 4.838 -11.950 1.00 0.56 H new ATOM 0 HG2 LYS B 3 -9.391 3.502 -13.674 1.00 0.63 H new ATOM 0 HG3 LYS B 3 -8.057 4.637 -13.731 1.00 0.63 H new ATOM 0 HD2 LYS B 3 -7.413 2.728 -12.364 1.00 0.75 H new ATOM 0 HD3 LYS B 3 -7.540 4.145 -11.341 1.00 0.75 H new ATOM 0 HE2 LYS B 3 -9.838 3.435 -10.661 1.00 0.85 H new ATOM 0 HE3 LYS B 3 -9.683 2.005 -11.663 1.00 0.85 H new ATOM 0 HZ1 LYS B 3 -9.167 1.522 -9.360 1.00 0.96 H new ATOM 0 HZ2 LYS B 3 -7.784 1.304 -10.321 1.00 0.96 H new ATOM 0 HZ3 LYS B 3 -7.934 2.690 -9.351 1.00 0.96 H new ATOM 73 N PRO B 4 -9.088 8.265 -13.923 1.00 0.35 N ATOM 74 CA PRO B 4 -8.085 9.146 -14.533 1.00 0.37 C ATOM 75 C PRO B 4 -6.661 8.616 -14.366 1.00 0.38 C ATOM 76 O PRO B 4 -6.212 8.343 -13.255 1.00 0.38 O ATOM 77 CB PRO B 4 -8.256 10.469 -13.784 1.00 0.40 C ATOM 78 CG PRO B 4 -8.972 10.117 -12.524 1.00 0.44 C ATOM 79 CD PRO B 4 -9.849 8.946 -12.864 1.00 0.41 C ATOM 0 HA PRO B 4 -8.230 9.233 -15.610 1.00 0.37 H new ATOM 0 HB2 PRO B 4 -7.291 10.929 -13.573 1.00 0.40 H new ATOM 0 HB3 PRO B 4 -8.828 11.185 -14.375 1.00 0.40 H new ATOM 0 HG2 PRO B 4 -8.268 9.861 -11.733 1.00 0.44 H new ATOM 0 HG3 PRO B 4 -9.565 10.958 -12.163 1.00 0.44 H new ATOM 0 HD2 PRO B 4 -10.011 8.298 -12.002 1.00 0.41 H new ATOM 0 HD3 PRO B 4 -10.831 9.264 -13.213 1.00 0.41 H new ATOM 87 N LEU B 5 -5.957 8.474 -15.481 1.00 0.46 N ATOM 88 CA LEU B 5 -4.585 7.971 -15.476 1.00 0.53 C ATOM 89 C LEU B 5 -3.615 9.048 -14.983 1.00 0.52 C ATOM 90 O LEU B 5 -2.704 9.461 -15.701 1.00 0.60 O ATOM 91 CB LEU B 5 -4.183 7.495 -16.879 1.00 0.65 C ATOM 92 CG LEU B 5 -4.814 6.178 -17.365 1.00 0.69 C ATOM 93 CD1 LEU B 5 -4.447 5.027 -16.443 1.00 0.74 C ATOM 94 CD2 LEU B 5 -6.337 6.302 -17.486 1.00 0.65 C ATOM 0 H LEU B 5 -6.315 8.701 -16.409 1.00 0.46 H new ATOM 0 HA LEU B 5 -4.535 7.124 -14.792 1.00 0.53 H new ATOM 0 HB2 LEU B 5 -4.439 8.279 -17.592 1.00 0.65 H new ATOM 0 HB3 LEU B 5 -3.099 7.383 -16.904 1.00 0.65 H new ATOM 0 HG LEU B 5 -4.412 5.967 -18.356 1.00 0.69 H new ATOM 0 HD11 LEU B 5 -4.905 4.108 -16.808 1.00 0.74 H new ATOM 0 HD12 LEU B 5 -3.364 4.909 -16.422 1.00 0.74 H new ATOM 0 HD13 LEU B 5 -4.809 5.238 -15.437 1.00 0.74 H new ATOM 0 HD21 LEU B 5 -6.753 5.355 -17.831 1.00 0.65 H new ATOM 0 HD22 LEU B 5 -6.760 6.551 -16.513 1.00 0.65 H new ATOM 0 HD23 LEU B 5 -6.582 7.088 -18.200 1.00 0.65 H new ATOM 106 N PHE B 6 -3.846 9.504 -13.750 1.00 0.44 N ATOM 107 CA PHE B 6 -3.033 10.551 -13.117 1.00 0.44 C ATOM 108 C PHE B 6 -3.199 11.889 -13.845 1.00 0.46 C ATOM 109 O PHE B 6 -2.223 12.577 -14.135 1.00 0.53 O ATOM 110 CB PHE B 6 -1.547 10.160 -13.070 1.00 0.53 C ATOM 111 CG PHE B 6 -1.210 9.098 -12.058 1.00 0.56 C ATOM 112 CD1 PHE B 6 -1.987 7.958 -11.933 1.00 0.67 C ATOM 113 CD2 PHE B 6 -0.103 9.240 -11.237 1.00 0.58 C ATOM 114 CE1 PHE B 6 -1.668 6.982 -11.009 1.00 0.75 C ATOM 115 CE2 PHE B 6 0.220 8.268 -10.310 1.00 0.63 C ATOM 116 CZ PHE B 6 -0.561 7.138 -10.197 1.00 0.70 C ATOM 0 H PHE B 6 -4.603 9.159 -13.159 1.00 0.44 H new ATOM 0 HA PHE B 6 -3.390 10.661 -12.093 1.00 0.44 H new ATOM 0 HB2 PHE B 6 -1.245 9.811 -14.058 1.00 0.53 H new ATOM 0 HB3 PHE B 6 -0.957 11.051 -12.853 1.00 0.53 H new ATOM 0 HD1 PHE B 6 -2.853 7.831 -12.566 1.00 0.67 H new ATOM 0 HD2 PHE B 6 0.515 10.122 -11.323 1.00 0.58 H new ATOM 0 HE1 PHE B 6 -2.283 6.098 -10.921 1.00 0.75 H new ATOM 0 HE2 PHE B 6 1.084 8.393 -9.674 1.00 0.63 H new ATOM 0 HZ PHE B 6 -0.308 6.376 -9.475 1.00 0.70 H new ATOM 126 N TYR B 7 -4.448 12.238 -14.143 1.00 0.43 N ATOM 127 CA TYR B 7 -4.772 13.481 -14.849 1.00 0.49 C ATOM 128 C TYR B 7 -4.373 14.728 -14.048 1.00 0.47 C ATOM 129 O TYR B 7 -3.959 15.737 -14.617 1.00 0.54 O ATOM 130 CB TYR B 7 -6.270 13.511 -15.159 1.00 0.54 C ATOM 131 CG TYR B 7 -6.730 14.734 -15.923 1.00 0.62 C ATOM 132 CD1 TYR B 7 -6.145 15.090 -17.133 1.00 0.73 C ATOM 133 CD2 TYR B 7 -7.761 15.527 -15.435 1.00 0.68 C ATOM 134 CE1 TYR B 7 -6.575 16.202 -17.833 1.00 0.83 C ATOM 135 CE2 TYR B 7 -8.197 16.636 -16.130 1.00 0.79 C ATOM 136 CZ TYR B 7 -7.600 16.972 -17.326 1.00 0.85 C ATOM 137 OH TYR B 7 -8.036 18.078 -18.021 1.00 0.97 O ATOM 0 H TYR B 7 -5.263 11.672 -13.905 1.00 0.43 H new ATOM 0 HA TYR B 7 -4.196 13.499 -15.774 1.00 0.49 H new ATOM 0 HB2 TYR B 7 -6.527 12.621 -15.734 1.00 0.54 H new ATOM 0 HB3 TYR B 7 -6.823 13.455 -14.221 1.00 0.54 H new ATOM 0 HD1 TYR B 7 -5.342 14.488 -17.532 1.00 0.73 H new ATOM 0 HD2 TYR B 7 -8.229 15.271 -14.496 1.00 0.68 H new ATOM 0 HE1 TYR B 7 -6.111 16.466 -18.772 1.00 0.83 H new ATOM 0 HE2 TYR B 7 -9.003 17.239 -15.738 1.00 0.79 H new ATOM 0 HH TYR B 7 -8.764 18.509 -17.527 1.00 0.97 H new ATOM 147 N THR B 8 -4.502 14.659 -12.731 1.00 0.43 N ATOM 148 CA THR B 8 -4.156 15.793 -11.879 1.00 0.46 C ATOM 149 C THR B 8 -3.648 15.341 -10.510 1.00 0.38 C ATOM 150 O THR B 8 -4.219 14.449 -9.880 1.00 0.34 O ATOM 151 CB THR B 8 -5.355 16.751 -11.701 1.00 0.57 C ATOM 152 OG1 THR B 8 -5.045 17.762 -10.734 1.00 0.63 O ATOM 153 CG2 THR B 8 -6.611 16.000 -11.275 1.00 0.58 C ATOM 0 H THR B 8 -4.841 13.838 -12.230 1.00 0.43 H new ATOM 0 HA THR B 8 -3.351 16.328 -12.384 1.00 0.46 H new ATOM 0 HB THR B 8 -5.549 17.219 -12.666 1.00 0.57 H new ATOM 0 HG1 THR B 8 -5.812 18.363 -10.632 1.00 0.63 H new ATOM 0 HG21 THR B 8 -7.435 16.705 -11.159 1.00 0.58 H new ATOM 0 HG22 THR B 8 -6.869 15.262 -12.035 1.00 0.58 H new ATOM 0 HG23 THR B 8 -6.429 15.495 -10.326 1.00 0.58 H new ATOM 161 N ILE B 9 -2.557 15.959 -10.065 1.00 0.41 N ATOM 162 CA ILE B 9 -1.949 15.631 -8.779 1.00 0.38 C ATOM 163 C ILE B 9 -2.700 16.288 -7.612 1.00 0.35 C ATOM 164 O ILE B 9 -2.892 17.504 -7.577 1.00 0.40 O ATOM 165 CB ILE B 9 -0.452 16.040 -8.748 1.00 0.45 C ATOM 166 CG1 ILE B 9 0.161 15.793 -7.365 1.00 0.47 C ATOM 167 CG2 ILE B 9 -0.268 17.495 -9.161 1.00 0.52 C ATOM 168 CD1 ILE B 9 0.245 14.329 -6.985 1.00 0.49 C ATOM 0 H ILE B 9 -2.073 16.695 -10.580 1.00 0.41 H new ATOM 0 HA ILE B 9 -2.018 14.550 -8.660 1.00 0.38 H new ATOM 0 HB ILE B 9 0.072 15.414 -9.470 1.00 0.45 H new ATOM 0 HG12 ILE B 9 1.162 16.223 -7.340 1.00 0.47 H new ATOM 0 HG13 ILE B 9 -0.431 16.319 -6.616 1.00 0.47 H new ATOM 0 HG21 ILE B 9 0.791 17.751 -9.129 1.00 0.52 H new ATOM 0 HG22 ILE B 9 -0.645 17.636 -10.174 1.00 0.52 H new ATOM 0 HG23 ILE B 9 -0.818 18.140 -8.476 1.00 0.52 H new ATOM 0 HD11 ILE B 9 0.689 14.235 -5.994 1.00 0.49 H new ATOM 0 HD12 ILE B 9 -0.756 13.897 -6.976 1.00 0.49 H new ATOM 0 HD13 ILE B 9 0.862 13.800 -7.711 1.00 0.49 H new ATOM 180 N ASN B 10 -3.116 15.459 -6.655 1.00 0.31 N ATOM 181 CA ASN B 10 -3.840 15.925 -5.473 1.00 0.32 C ATOM 182 C ASN B 10 -4.047 14.774 -4.480 1.00 0.30 C ATOM 183 O ASN B 10 -3.169 13.933 -4.317 1.00 0.34 O ATOM 184 CB ASN B 10 -5.181 16.560 -5.871 1.00 0.35 C ATOM 185 CG ASN B 10 -6.033 15.652 -6.735 1.00 0.34 C ATOM 186 OD1 ASN B 10 -6.620 14.691 -6.255 1.00 0.34 O ATOM 187 ND2 ASN B 10 -6.087 15.944 -8.019 1.00 0.37 N ATOM 0 H ASN B 10 -2.962 14.451 -6.677 1.00 0.31 H new ATOM 0 HA ASN B 10 -3.240 16.691 -4.982 1.00 0.32 H new ATOM 0 HB2 ASN B 10 -5.736 16.820 -4.969 1.00 0.35 H new ATOM 0 HB3 ASN B 10 -4.991 17.490 -6.407 1.00 0.35 H new ATOM 0 HD21 ASN B 10 -6.633 15.360 -8.652 1.00 0.37 H new ATOM 0 HD22 ASN B 10 -5.583 16.754 -8.379 1.00 0.37 H new ATOM 194 N LEU B 11 -5.196 14.744 -3.813 1.00 0.33 N ATOM 195 CA LEU B 11 -5.494 13.700 -2.828 1.00 0.35 C ATOM 196 C LEU B 11 -5.936 12.369 -3.460 1.00 0.31 C ATOM 197 O LEU B 11 -5.821 11.318 -2.828 1.00 0.33 O ATOM 198 CB LEU B 11 -6.572 14.177 -1.845 1.00 0.45 C ATOM 199 CG LEU B 11 -6.125 15.210 -0.798 1.00 0.57 C ATOM 200 CD1 LEU B 11 -4.888 14.724 -0.056 1.00 0.66 C ATOM 201 CD2 LEU B 11 -5.869 16.570 -1.433 1.00 0.64 C ATOM 0 H LEU B 11 -5.940 15.431 -3.934 1.00 0.33 H new ATOM 0 HA LEU B 11 -4.558 13.512 -2.302 1.00 0.35 H new ATOM 0 HB2 LEU B 11 -7.394 14.604 -2.419 1.00 0.45 H new ATOM 0 HB3 LEU B 11 -6.967 13.307 -1.321 1.00 0.45 H new ATOM 0 HG LEU B 11 -6.937 15.325 -0.080 1.00 0.57 H new ATOM 0 HD11 LEU B 11 -4.589 15.470 0.680 1.00 0.66 H new ATOM 0 HD12 LEU B 11 -5.113 13.785 0.450 1.00 0.66 H new ATOM 0 HD13 LEU B 11 -4.076 14.568 -0.766 1.00 0.66 H new ATOM 0 HD21 LEU B 11 -5.555 17.277 -0.665 1.00 0.64 H new ATOM 0 HD22 LEU B 11 -5.085 16.479 -2.185 1.00 0.64 H new ATOM 0 HD23 LEU B 11 -6.784 16.929 -1.904 1.00 0.64 H new ATOM 213 N ILE B 12 -6.467 12.407 -4.683 1.00 0.28 N ATOM 214 CA ILE B 12 -6.947 11.180 -5.335 1.00 0.29 C ATOM 215 C ILE B 12 -5.824 10.155 -5.594 1.00 0.27 C ATOM 216 O ILE B 12 -6.019 8.957 -5.386 1.00 0.28 O ATOM 217 CB ILE B 12 -7.704 11.480 -6.659 1.00 0.36 C ATOM 218 CG1 ILE B 12 -8.400 10.217 -7.177 1.00 0.44 C ATOM 219 CG2 ILE B 12 -6.771 12.037 -7.729 1.00 0.41 C ATOM 220 CD1 ILE B 12 -9.480 9.695 -6.253 1.00 0.49 C ATOM 0 H ILE B 12 -6.576 13.256 -5.237 1.00 0.28 H new ATOM 0 HA ILE B 12 -7.645 10.734 -4.627 1.00 0.29 H new ATOM 0 HB ILE B 12 -8.455 12.239 -6.440 1.00 0.36 H new ATOM 0 HG12 ILE B 12 -8.839 10.429 -8.152 1.00 0.44 H new ATOM 0 HG13 ILE B 12 -7.654 9.437 -7.326 1.00 0.44 H new ATOM 0 HG21 ILE B 12 -7.338 12.234 -8.639 1.00 0.41 H new ATOM 0 HG22 ILE B 12 -6.322 12.964 -7.373 1.00 0.41 H new ATOM 0 HG23 ILE B 12 -5.986 11.311 -7.940 1.00 0.41 H new ATOM 0 HD11 ILE B 12 -9.928 8.800 -6.685 1.00 0.49 H new ATOM 0 HD12 ILE B 12 -9.043 9.451 -5.285 1.00 0.49 H new ATOM 0 HD13 ILE B 12 -10.248 10.458 -6.123 1.00 0.49 H new ATOM 232 N ILE B 13 -4.662 10.622 -6.053 1.00 0.27 N ATOM 233 CA ILE B 13 -3.536 9.727 -6.347 1.00 0.31 C ATOM 234 C ILE B 13 -3.085 8.928 -5.109 1.00 0.29 C ATOM 235 O ILE B 13 -3.158 7.694 -5.114 1.00 0.30 O ATOM 236 CB ILE B 13 -2.346 10.502 -6.956 1.00 0.35 C ATOM 237 CG1 ILE B 13 -2.764 11.131 -8.289 1.00 0.39 C ATOM 238 CG2 ILE B 13 -1.148 9.583 -7.146 1.00 0.44 C ATOM 239 CD1 ILE B 13 -1.666 11.929 -8.959 1.00 0.44 C ATOM 0 H ILE B 13 -4.474 11.609 -6.229 1.00 0.27 H new ATOM 0 HA ILE B 13 -3.894 9.009 -7.085 1.00 0.31 H new ATOM 0 HB ILE B 13 -2.054 11.296 -6.269 1.00 0.35 H new ATOM 0 HG12 ILE B 13 -3.091 10.342 -8.966 1.00 0.39 H new ATOM 0 HG13 ILE B 13 -3.622 11.782 -8.120 1.00 0.39 H new ATOM 0 HG21 ILE B 13 -0.321 10.148 -7.576 1.00 0.44 H new ATOM 0 HG22 ILE B 13 -0.846 9.175 -6.182 1.00 0.44 H new ATOM 0 HG23 ILE B 13 -1.418 8.767 -7.817 1.00 0.44 H new ATOM 0 HD11 ILE B 13 -2.037 12.343 -9.897 1.00 0.44 H new ATOM 0 HD12 ILE B 13 -1.354 12.741 -8.302 1.00 0.44 H new ATOM 0 HD13 ILE B 13 -0.815 11.279 -9.161 1.00 0.44 H new ATOM 251 N PRO B 14 -2.631 9.595 -4.021 1.00 0.30 N ATOM 252 CA PRO B 14 -2.209 8.895 -2.805 1.00 0.33 C ATOM 253 C PRO B 14 -3.306 7.967 -2.284 1.00 0.29 C ATOM 254 O PRO B 14 -3.033 6.848 -1.857 1.00 0.32 O ATOM 255 CB PRO B 14 -1.931 10.020 -1.797 1.00 0.39 C ATOM 256 CG PRO B 14 -2.547 11.243 -2.389 1.00 0.36 C ATOM 257 CD PRO B 14 -2.498 11.051 -3.876 1.00 0.32 C ATOM 0 HA PRO B 14 -1.341 8.260 -2.981 1.00 0.33 H new ATOM 0 HB2 PRO B 14 -2.366 9.792 -0.824 1.00 0.39 H new ATOM 0 HB3 PRO B 14 -0.860 10.154 -1.643 1.00 0.39 H new ATOM 0 HG2 PRO B 14 -3.574 11.368 -2.045 1.00 0.36 H new ATOM 0 HG3 PRO B 14 -2.000 12.138 -2.093 1.00 0.36 H new ATOM 0 HD2 PRO B 14 -3.305 11.583 -4.379 1.00 0.32 H new ATOM 0 HD3 PRO B 14 -1.563 11.416 -4.300 1.00 0.32 H new ATOM 265 N CYS B 15 -4.552 8.434 -2.349 1.00 0.26 N ATOM 266 CA CYS B 15 -5.696 7.642 -1.900 1.00 0.25 C ATOM 267 C CYS B 15 -5.820 6.331 -2.685 1.00 0.23 C ATOM 268 O CYS B 15 -5.912 5.254 -2.090 1.00 0.25 O ATOM 269 CB CYS B 15 -6.987 8.450 -2.042 1.00 0.27 C ATOM 270 SG CYS B 15 -8.454 7.616 -1.390 1.00 0.36 S ATOM 0 H CYS B 15 -4.795 9.357 -2.708 1.00 0.26 H new ATOM 0 HA CYS B 15 -5.532 7.395 -0.851 1.00 0.25 H new ATOM 0 HB2 CYS B 15 -6.865 9.403 -1.528 1.00 0.27 H new ATOM 0 HB3 CYS B 15 -7.148 8.675 -3.096 1.00 0.27 H new ATOM 0 HG CYS B 15 -9.495 8.378 -1.553 1.00 0.36 H new ATOM 276 N VAL B 16 -5.820 6.411 -4.019 1.00 0.24 N ATOM 277 CA VAL B 16 -5.938 5.215 -4.837 1.00 0.26 C ATOM 278 C VAL B 16 -4.731 4.281 -4.680 1.00 0.27 C ATOM 279 O VAL B 16 -4.904 3.061 -4.646 1.00 0.29 O ATOM 280 CB VAL B 16 -6.181 5.527 -6.332 1.00 0.32 C ATOM 281 CG1 VAL B 16 -7.483 6.288 -6.519 1.00 0.36 C ATOM 282 CG2 VAL B 16 -5.023 6.288 -6.948 1.00 0.35 C ATOM 0 H VAL B 16 -5.740 7.282 -4.544 1.00 0.24 H new ATOM 0 HA VAL B 16 -6.821 4.698 -4.462 1.00 0.26 H new ATOM 0 HB VAL B 16 -6.257 4.573 -6.853 1.00 0.32 H new ATOM 0 HG11 VAL B 16 -7.634 6.497 -7.578 1.00 0.36 H new ATOM 0 HG12 VAL B 16 -8.312 5.687 -6.146 1.00 0.36 H new ATOM 0 HG13 VAL B 16 -7.438 7.227 -5.967 1.00 0.36 H new ATOM 0 HG21 VAL B 16 -5.236 6.486 -7.999 1.00 0.35 H new ATOM 0 HG22 VAL B 16 -4.887 7.232 -6.421 1.00 0.35 H new ATOM 0 HG23 VAL B 16 -4.113 5.693 -6.868 1.00 0.35 H new ATOM 292 N LEU B 17 -3.508 4.826 -4.575 1.00 0.29 N ATOM 293 CA LEU B 17 -2.343 3.960 -4.418 1.00 0.34 C ATOM 294 C LEU B 17 -2.320 3.285 -3.037 1.00 0.32 C ATOM 295 O LEU B 17 -2.067 2.083 -2.949 1.00 0.34 O ATOM 296 CB LEU B 17 -1.032 4.706 -4.723 1.00 0.41 C ATOM 297 CG LEU B 17 -0.798 6.018 -3.979 1.00 0.41 C ATOM 298 CD1 LEU B 17 -0.071 5.777 -2.668 1.00 0.45 C ATOM 299 CD2 LEU B 17 -0.018 6.983 -4.854 1.00 0.46 C ATOM 0 H LEU B 17 -3.310 5.826 -4.595 1.00 0.29 H new ATOM 0 HA LEU B 17 -2.429 3.163 -5.157 1.00 0.34 H new ATOM 0 HB2 LEU B 17 -0.201 4.037 -4.501 1.00 0.41 H new ATOM 0 HB3 LEU B 17 -0.999 4.912 -5.793 1.00 0.41 H new ATOM 0 HG LEU B 17 -1.767 6.460 -3.748 1.00 0.41 H new ATOM 0 HD11 LEU B 17 0.083 6.728 -2.157 1.00 0.45 H new ATOM 0 HD12 LEU B 17 -0.668 5.119 -2.037 1.00 0.45 H new ATOM 0 HD13 LEU B 17 0.894 5.311 -2.867 1.00 0.45 H new ATOM 0 HD21 LEU B 17 0.143 7.916 -4.313 1.00 0.46 H new ATOM 0 HD22 LEU B 17 0.945 6.543 -5.113 1.00 0.46 H new ATOM 0 HD23 LEU B 17 -0.581 7.185 -5.765 1.00 0.46 H new ATOM 311 N ILE B 18 -2.619 4.028 -1.961 1.00 0.31 N ATOM 312 CA ILE B 18 -2.642 3.421 -0.627 1.00 0.32 C ATOM 313 C ILE B 18 -3.782 2.406 -0.525 1.00 0.28 C ATOM 314 O ILE B 18 -3.620 1.344 0.074 1.00 0.29 O ATOM 315 CB ILE B 18 -2.710 4.453 0.536 1.00 0.36 C ATOM 316 CG1 ILE B 18 -4.002 5.271 0.518 1.00 0.34 C ATOM 317 CG2 ILE B 18 -1.502 5.375 0.506 1.00 0.42 C ATOM 318 CD1 ILE B 18 -5.111 4.653 1.336 1.00 0.37 C ATOM 0 H ILE B 18 -2.842 5.023 -1.987 1.00 0.31 H new ATOM 0 HA ILE B 18 -1.687 2.910 -0.508 1.00 0.32 H new ATOM 0 HB ILE B 18 -2.702 3.882 1.465 1.00 0.36 H new ATOM 0 HG12 ILE B 18 -3.795 6.272 0.896 1.00 0.34 H new ATOM 0 HG13 ILE B 18 -4.339 5.383 -0.513 1.00 0.34 H new ATOM 0 HG21 ILE B 18 -1.569 6.089 1.327 1.00 0.42 H new ATOM 0 HG22 ILE B 18 -0.591 4.785 0.611 1.00 0.42 H new ATOM 0 HG23 ILE B 18 -1.478 5.913 -0.442 1.00 0.42 H new ATOM 0 HD11 ILE B 18 -5.999 5.283 1.281 1.00 0.37 H new ATOM 0 HD12 ILE B 18 -5.344 3.663 0.944 1.00 0.37 H new ATOM 0 HD13 ILE B 18 -4.792 4.566 2.375 1.00 0.37 H new ATOM 330 N THR B 19 -4.927 2.723 -1.141 1.00 0.25 N ATOM 331 CA THR B 19 -6.071 1.809 -1.133 1.00 0.25 C ATOM 332 C THR B 19 -5.724 0.526 -1.886 1.00 0.24 C ATOM 333 O THR B 19 -5.963 -0.578 -1.392 1.00 0.26 O ATOM 334 CB THR B 19 -7.328 2.444 -1.773 1.00 0.29 C ATOM 335 OG1 THR B 19 -7.679 3.647 -1.080 1.00 0.32 O ATOM 336 CG2 THR B 19 -8.507 1.482 -1.740 1.00 0.39 C ATOM 0 H THR B 19 -5.084 3.596 -1.645 1.00 0.25 H new ATOM 0 HA THR B 19 -6.295 1.586 -0.090 1.00 0.25 H new ATOM 0 HB THR B 19 -7.094 2.673 -2.813 1.00 0.29 H new ATOM 0 HG1 THR B 19 -6.953 4.300 -1.169 1.00 0.32 H new ATOM 0 HG21 THR B 19 -9.376 1.956 -2.197 1.00 0.39 H new ATOM 0 HG22 THR B 19 -8.254 0.578 -2.293 1.00 0.39 H new ATOM 0 HG23 THR B 19 -8.736 1.223 -0.706 1.00 0.39 H new ATOM 344 N SER B 20 -5.138 0.681 -3.075 1.00 0.26 N ATOM 345 CA SER B 20 -4.736 -0.464 -3.893 1.00 0.29 C ATOM 346 C SER B 20 -3.742 -1.341 -3.138 1.00 0.27 C ATOM 347 O SER B 20 -3.944 -2.549 -3.016 1.00 0.28 O ATOM 348 CB SER B 20 -4.111 -0.001 -5.212 1.00 0.35 C ATOM 349 OG SER B 20 -5.022 0.784 -5.964 1.00 0.37 O ATOM 0 H SER B 20 -4.931 1.588 -3.492 1.00 0.26 H new ATOM 0 HA SER B 20 -5.631 -1.046 -4.113 1.00 0.29 H new ATOM 0 HB2 SER B 20 -3.211 0.578 -5.007 1.00 0.35 H new ATOM 0 HB3 SER B 20 -3.806 -0.869 -5.797 1.00 0.35 H new ATOM 0 HG SER B 20 -5.239 1.600 -5.466 1.00 0.37 H new ATOM 355 N LEU B 21 -2.682 -0.726 -2.611 1.00 0.28 N ATOM 356 CA LEU B 21 -1.674 -1.462 -1.847 1.00 0.30 C ATOM 357 C LEU B 21 -2.310 -2.176 -0.653 1.00 0.26 C ATOM 358 O LEU B 21 -2.037 -3.360 -0.406 1.00 0.27 O ATOM 359 CB LEU B 21 -0.567 -0.517 -1.372 1.00 0.36 C ATOM 360 CG LEU B 21 0.628 -0.371 -2.324 1.00 0.45 C ATOM 361 CD1 LEU B 21 0.176 0.037 -3.719 1.00 0.47 C ATOM 362 CD2 LEU B 21 1.617 0.642 -1.770 1.00 0.53 C ATOM 0 H LEU B 21 -2.500 0.274 -2.698 1.00 0.28 H new ATOM 0 HA LEU B 21 -1.235 -2.214 -2.502 1.00 0.30 H new ATOM 0 HB2 LEU B 21 -1.001 0.469 -1.207 1.00 0.36 H new ATOM 0 HB3 LEU B 21 -0.201 -0.870 -0.408 1.00 0.36 H new ATOM 0 HG LEU B 21 1.119 -1.341 -2.403 1.00 0.45 H new ATOM 0 HD11 LEU B 21 1.045 0.132 -4.370 1.00 0.47 H new ATOM 0 HD12 LEU B 21 -0.496 -0.722 -4.120 1.00 0.47 H new ATOM 0 HD13 LEU B 21 -0.345 0.993 -3.668 1.00 0.47 H new ATOM 0 HD21 LEU B 21 2.461 0.738 -2.453 1.00 0.53 H new ATOM 0 HD22 LEU B 21 1.126 1.609 -1.662 1.00 0.53 H new ATOM 0 HD23 LEU B 21 1.975 0.307 -0.797 1.00 0.53 H new ATOM 374 N ALA B 22 -3.178 -1.464 0.075 1.00 0.26 N ATOM 375 CA ALA B 22 -3.858 -2.054 1.221 1.00 0.28 C ATOM 376 C ALA B 22 -4.629 -3.299 0.811 1.00 0.26 C ATOM 377 O ALA B 22 -4.376 -4.364 1.334 1.00 0.27 O ATOM 378 CB ALA B 22 -4.791 -1.059 1.894 1.00 0.33 C ATOM 0 H ALA B 22 -3.420 -0.491 -0.110 1.00 0.26 H new ATOM 0 HA ALA B 22 -3.090 -2.336 1.941 1.00 0.28 H new ATOM 0 HB1 ALA B 22 -5.280 -1.536 2.744 1.00 0.33 H new ATOM 0 HB2 ALA B 22 -4.217 -0.199 2.241 1.00 0.33 H new ATOM 0 HB3 ALA B 22 -5.546 -0.728 1.181 1.00 0.33 H new ATOM 384 N ILE B 23 -5.544 -3.168 -0.144 1.00 0.27 N ATOM 385 CA ILE B 23 -6.330 -4.318 -0.624 1.00 0.29 C ATOM 386 C ILE B 23 -5.416 -5.457 -1.096 1.00 0.26 C ATOM 387 O ILE B 23 -5.680 -6.622 -0.807 1.00 0.29 O ATOM 388 CB ILE B 23 -7.286 -3.914 -1.769 1.00 0.35 C ATOM 389 CG1 ILE B 23 -8.184 -2.747 -1.337 1.00 0.40 C ATOM 390 CG2 ILE B 23 -8.133 -5.101 -2.208 1.00 0.41 C ATOM 391 CD1 ILE B 23 -9.051 -3.047 -0.131 1.00 0.48 C ATOM 0 H ILE B 23 -5.765 -2.285 -0.604 1.00 0.27 H new ATOM 0 HA ILE B 23 -6.926 -4.668 0.219 1.00 0.29 H new ATOM 0 HB ILE B 23 -6.682 -3.590 -2.617 1.00 0.35 H new ATOM 0 HG12 ILE B 23 -7.557 -1.883 -1.115 1.00 0.40 H new ATOM 0 HG13 ILE B 23 -8.826 -2.468 -2.172 1.00 0.40 H new ATOM 0 HG21 ILE B 23 -8.799 -4.794 -3.015 1.00 0.41 H new ATOM 0 HG22 ILE B 23 -7.483 -5.902 -2.559 1.00 0.41 H new ATOM 0 HG23 ILE B 23 -8.725 -5.457 -1.365 1.00 0.41 H new ATOM 0 HD11 ILE B 23 -9.655 -2.172 0.110 1.00 0.48 H new ATOM 0 HD12 ILE B 23 -9.706 -3.890 -0.354 1.00 0.48 H new ATOM 0 HD13 ILE B 23 -8.417 -3.296 0.720 1.00 0.48 H new ATOM 403 N LEU B 24 -4.327 -5.121 -1.793 1.00 0.24 N ATOM 404 CA LEU B 24 -3.379 -6.140 -2.256 1.00 0.25 C ATOM 405 C LEU B 24 -2.826 -6.936 -1.070 1.00 0.23 C ATOM 406 O LEU B 24 -2.715 -8.160 -1.128 1.00 0.26 O ATOM 407 CB LEU B 24 -2.226 -5.502 -3.036 1.00 0.29 C ATOM 408 CG LEU B 24 -2.610 -4.899 -4.388 1.00 0.35 C ATOM 409 CD1 LEU B 24 -1.400 -4.248 -5.041 1.00 0.41 C ATOM 410 CD2 LEU B 24 -3.200 -5.965 -5.299 1.00 0.42 C ATOM 0 H LEU B 24 -4.081 -4.164 -2.047 1.00 0.24 H new ATOM 0 HA LEU B 24 -3.915 -6.818 -2.921 1.00 0.25 H new ATOM 0 HB2 LEU B 24 -1.781 -4.720 -2.421 1.00 0.29 H new ATOM 0 HB3 LEU B 24 -1.457 -6.257 -3.198 1.00 0.29 H new ATOM 0 HG LEU B 24 -3.367 -4.132 -4.222 1.00 0.35 H new ATOM 0 HD11 LEU B 24 -1.690 -3.824 -6.002 1.00 0.41 H new ATOM 0 HD12 LEU B 24 -1.020 -3.457 -4.395 1.00 0.41 H new ATOM 0 HD13 LEU B 24 -0.623 -4.996 -5.194 1.00 0.41 H new ATOM 0 HD21 LEU B 24 -3.467 -5.518 -6.256 1.00 0.42 H new ATOM 0 HD22 LEU B 24 -2.465 -6.754 -5.459 1.00 0.42 H new ATOM 0 HD23 LEU B 24 -4.091 -6.388 -4.835 1.00 0.42 H new ATOM 422 N VAL B 25 -2.496 -6.232 0.010 1.00 0.23 N ATOM 423 CA VAL B 25 -1.974 -6.876 1.221 1.00 0.26 C ATOM 424 C VAL B 25 -3.105 -7.474 2.080 1.00 0.29 C ATOM 425 O VAL B 25 -3.018 -8.604 2.561 1.00 0.32 O ATOM 426 CB VAL B 25 -1.175 -5.858 2.066 1.00 0.32 C ATOM 427 CG1 VAL B 25 -0.781 -6.441 3.416 1.00 0.39 C ATOM 428 CG2 VAL B 25 0.054 -5.391 1.303 1.00 0.36 C ATOM 0 H VAL B 25 -2.579 -5.217 0.075 1.00 0.23 H new ATOM 0 HA VAL B 25 -1.319 -7.687 0.902 1.00 0.26 H new ATOM 0 HB VAL B 25 -1.819 -4.999 2.255 1.00 0.32 H new ATOM 0 HG11 VAL B 25 -0.221 -5.698 3.984 1.00 0.39 H new ATOM 0 HG12 VAL B 25 -1.679 -6.718 3.968 1.00 0.39 H new ATOM 0 HG13 VAL B 25 -0.161 -7.325 3.264 1.00 0.39 H new ATOM 0 HG21 VAL B 25 0.608 -4.674 1.909 1.00 0.36 H new ATOM 0 HG22 VAL B 25 0.691 -6.247 1.080 1.00 0.36 H new ATOM 0 HG23 VAL B 25 -0.255 -4.916 0.372 1.00 0.36 H new ATOM 438 N PHE B 26 -4.146 -6.674 2.268 1.00 0.30 N ATOM 439 CA PHE B 26 -5.326 -7.022 3.070 1.00 0.37 C ATOM 440 C PHE B 26 -6.097 -8.224 2.516 1.00 0.38 C ATOM 441 O PHE B 26 -6.234 -9.247 3.184 1.00 0.44 O ATOM 442 CB PHE B 26 -6.249 -5.793 3.128 1.00 0.40 C ATOM 443 CG PHE B 26 -5.809 -4.739 4.117 1.00 0.44 C ATOM 444 CD1 PHE B 26 -4.463 -4.550 4.403 1.00 0.46 C ATOM 445 CD2 PHE B 26 -6.740 -3.939 4.758 1.00 0.55 C ATOM 446 CE1 PHE B 26 -4.057 -3.591 5.309 1.00 0.51 C ATOM 447 CE2 PHE B 26 -6.338 -2.976 5.665 1.00 0.61 C ATOM 448 CZ PHE B 26 -4.996 -2.803 5.942 1.00 0.56 C ATOM 0 H PHE B 26 -4.201 -5.741 1.860 1.00 0.30 H new ATOM 0 HA PHE B 26 -4.983 -7.309 4.064 1.00 0.37 H new ATOM 0 HB2 PHE B 26 -6.303 -5.345 2.136 1.00 0.40 H new ATOM 0 HB3 PHE B 26 -7.256 -6.120 3.386 1.00 0.40 H new ATOM 0 HD1 PHE B 26 -3.723 -5.162 3.909 1.00 0.46 H new ATOM 0 HD2 PHE B 26 -7.791 -4.069 4.547 1.00 0.55 H new ATOM 0 HE1 PHE B 26 -3.007 -3.458 5.522 1.00 0.51 H new ATOM 0 HE2 PHE B 26 -7.074 -2.358 6.158 1.00 0.61 H new ATOM 0 HZ PHE B 26 -4.682 -2.053 6.653 1.00 0.56 H new ATOM 458 N TYR B 27 -6.601 -8.087 1.296 1.00 0.37 N ATOM 459 CA TYR B 27 -7.364 -9.151 0.644 1.00 0.41 C ATOM 460 C TYR B 27 -6.443 -10.285 0.191 1.00 0.39 C ATOM 461 O TYR B 27 -6.839 -11.450 0.171 1.00 0.44 O ATOM 462 CB TYR B 27 -8.129 -8.592 -0.563 1.00 0.44 C ATOM 463 CG TYR B 27 -9.332 -7.729 -0.218 1.00 0.50 C ATOM 464 CD1 TYR B 27 -9.295 -6.814 0.829 1.00 0.51 C ATOM 465 CD2 TYR B 27 -10.509 -7.831 -0.953 1.00 0.59 C ATOM 466 CE1 TYR B 27 -10.394 -6.032 1.136 1.00 0.57 C ATOM 467 CE2 TYR B 27 -11.612 -7.050 -0.654 1.00 0.65 C ATOM 468 CZ TYR B 27 -11.551 -6.152 0.393 1.00 0.62 C ATOM 469 OH TYR B 27 -12.649 -5.378 0.705 1.00 0.70 O ATOM 0 H TYR B 27 -6.495 -7.244 0.732 1.00 0.37 H new ATOM 0 HA TYR B 27 -8.075 -9.549 1.368 1.00 0.41 H new ATOM 0 HB2 TYR B 27 -7.441 -8.003 -1.169 1.00 0.44 H new ATOM 0 HB3 TYR B 27 -8.464 -9.426 -1.180 1.00 0.44 H new ATOM 0 HD1 TYR B 27 -8.392 -6.712 1.413 1.00 0.51 H new ATOM 0 HD2 TYR B 27 -10.563 -8.533 -1.772 1.00 0.59 H new ATOM 0 HE1 TYR B 27 -10.347 -5.329 1.955 1.00 0.57 H new ATOM 0 HE2 TYR B 27 -12.516 -7.143 -1.237 1.00 0.65 H new ATOM 0 HH TYR B 27 -13.380 -5.583 0.086 1.00 0.70 H new ATOM 479 N LEU B 28 -5.218 -9.915 -0.178 1.00 0.33 N ATOM 480 CA LEU B 28 -4.203 -10.862 -0.646 1.00 0.33 C ATOM 481 C LEU B 28 -4.662 -11.619 -1.901 1.00 0.36 C ATOM 482 O LEU B 28 -4.768 -12.846 -1.898 1.00 0.38 O ATOM 483 CB LEU B 28 -3.827 -11.845 0.469 1.00 0.37 C ATOM 484 CG LEU B 28 -2.462 -12.513 0.303 1.00 0.41 C ATOM 485 CD1 LEU B 28 -1.355 -11.472 0.373 1.00 0.44 C ATOM 486 CD2 LEU B 28 -2.261 -13.588 1.361 1.00 0.49 C ATOM 0 H LEU B 28 -4.899 -8.946 -0.161 1.00 0.33 H new ATOM 0 HA LEU B 28 -3.319 -10.285 -0.918 1.00 0.33 H new ATOM 0 HB2 LEU B 28 -3.843 -11.315 1.421 1.00 0.37 H new ATOM 0 HB3 LEU B 28 -4.591 -12.621 0.523 1.00 0.37 H new ATOM 0 HG LEU B 28 -2.424 -12.991 -0.676 1.00 0.41 H new ATOM 0 HD11 LEU B 28 -0.388 -11.961 0.253 1.00 0.44 H new ATOM 0 HD12 LEU B 28 -1.493 -10.740 -0.423 1.00 0.44 H new ATOM 0 HD13 LEU B 28 -1.390 -10.968 1.339 1.00 0.44 H new ATOM 0 HD21 LEU B 28 -1.284 -14.052 1.227 1.00 0.49 H new ATOM 0 HD22 LEU B 28 -2.316 -13.138 2.352 1.00 0.49 H new ATOM 0 HD23 LEU B 28 -3.039 -14.345 1.263 1.00 0.49 H new ATOM 498 N PRO B 29 -4.924 -10.899 -3.010 1.00 0.39 N ATOM 499 CA PRO B 29 -5.349 -11.513 -4.259 1.00 0.46 C ATOM 500 C PRO B 29 -4.162 -11.975 -5.103 1.00 0.44 C ATOM 501 O PRO B 29 -4.139 -11.807 -6.321 1.00 0.55 O ATOM 502 CB PRO B 29 -6.123 -10.394 -4.959 1.00 0.60 C ATOM 503 CG PRO B 29 -5.650 -9.106 -4.350 1.00 0.60 C ATOM 504 CD PRO B 29 -4.803 -9.441 -3.145 1.00 0.40 C ATOM 0 HA PRO B 29 -5.944 -12.412 -4.099 1.00 0.46 H new ATOM 0 HB2 PRO B 29 -5.938 -10.407 -6.033 1.00 0.60 H new ATOM 0 HB3 PRO B 29 -7.197 -10.518 -4.819 1.00 0.60 H new ATOM 0 HG2 PRO B 29 -5.072 -8.532 -5.074 1.00 0.60 H new ATOM 0 HG3 PRO B 29 -6.499 -8.488 -4.059 1.00 0.60 H new ATOM 0 HD2 PRO B 29 -3.766 -9.140 -3.292 1.00 0.40 H new ATOM 0 HD3 PRO B 29 -5.161 -8.928 -2.252 1.00 0.40 H new ATOM 512 N SER B 30 -3.173 -12.563 -4.438 1.00 0.38 N ATOM 513 CA SER B 30 -1.973 -13.058 -5.105 1.00 0.46 C ATOM 514 C SER B 30 -2.130 -14.520 -5.520 1.00 0.56 C ATOM 515 O SER B 30 -1.223 -15.329 -5.342 1.00 0.62 O ATOM 516 CB SER B 30 -0.757 -12.897 -4.187 1.00 0.46 C ATOM 517 OG SER B 30 -1.020 -13.379 -2.878 1.00 0.47 O ATOM 0 H SER B 30 -3.179 -12.709 -3.429 1.00 0.38 H new ATOM 0 HA SER B 30 -1.822 -12.468 -6.009 1.00 0.46 H new ATOM 0 HB2 SER B 30 0.092 -13.435 -4.609 1.00 0.46 H new ATOM 0 HB3 SER B 30 -0.475 -11.845 -4.138 1.00 0.46 H new ATOM 0 HG SER B 30 -1.125 -14.353 -2.903 1.00 0.47 H new ATOM 523 N ASP B 31 -3.285 -14.848 -6.089 1.00 0.67 N ATOM 524 CA ASP B 31 -3.568 -16.209 -6.542 1.00 0.87 C ATOM 525 C ASP B 31 -2.715 -16.590 -7.759 1.00 0.92 C ATOM 526 O ASP B 31 -2.089 -17.649 -7.781 1.00 1.00 O ATOM 527 CB ASP B 31 -5.063 -16.366 -6.850 1.00 1.04 C ATOM 528 CG ASP B 31 -5.627 -15.254 -7.724 1.00 1.07 C ATOM 529 OD1 ASP B 31 -4.855 -14.368 -8.157 1.00 0.97 O ATOM 530 OD2 ASP B 31 -6.846 -15.270 -7.975 1.00 1.26 O ATOM 0 H ASP B 31 -4.045 -14.187 -6.249 1.00 0.67 H new ATOM 0 HA ASP B 31 -3.303 -16.893 -5.736 1.00 0.87 H new ATOM 0 HB2 ASP B 31 -5.224 -17.323 -7.346 1.00 1.04 H new ATOM 0 HB3 ASP B 31 -5.617 -16.395 -5.912 1.00 1.04 H new ATOM 535 N CYS B 32 -2.692 -15.717 -8.762 1.00 0.95 N ATOM 536 CA CYS B 32 -1.908 -15.954 -9.980 1.00 1.08 C ATOM 537 C CYS B 32 -0.409 -15.999 -9.677 1.00 0.97 C ATOM 538 O CYS B 32 0.364 -16.633 -10.397 1.00 1.06 O ATOM 539 CB CYS B 32 -2.181 -14.869 -11.022 1.00 1.25 C ATOM 540 SG CYS B 32 -1.196 -15.041 -12.529 1.00 1.48 S ATOM 0 H CYS B 32 -3.207 -14.836 -8.759 1.00 0.95 H new ATOM 0 HA CYS B 32 -2.215 -16.921 -10.378 1.00 1.08 H new ATOM 0 HB2 CYS B 32 -3.238 -14.889 -11.286 1.00 1.25 H new ATOM 0 HB3 CYS B 32 -1.982 -13.894 -10.578 1.00 1.25 H new ATOM 0 HG CYS B 32 -0.156 -15.782 -12.285 1.00 1.48 H new ATOM 546 N GLY B 33 -0.007 -15.320 -8.609 1.00 0.82 N ATOM 547 CA GLY B 33 1.391 -15.291 -8.224 1.00 0.81 C ATOM 548 C GLY B 33 1.604 -14.662 -6.856 1.00 0.73 C ATOM 549 O GLY B 33 1.143 -13.550 -6.596 1.00 0.70 O ATOM 0 H GLY B 33 -0.628 -14.787 -8.000 1.00 0.82 H new ATOM 0 HA2 GLY B 33 1.784 -16.308 -8.218 1.00 0.81 H new ATOM 0 HA3 GLY B 33 1.959 -14.734 -8.969 1.00 0.81 H new ATOM 553 N GLU B 34 2.297 -15.385 -5.982 1.00 0.80 N ATOM 554 CA GLU B 34 2.573 -14.915 -4.623 1.00 0.84 C ATOM 555 C GLU B 34 3.643 -13.822 -4.571 1.00 1.00 C ATOM 556 O GLU B 34 4.705 -14.017 -3.980 1.00 1.19 O ATOM 557 CB GLU B 34 2.992 -16.086 -3.733 1.00 1.02 C ATOM 558 CG GLU B 34 1.818 -16.811 -3.102 1.00 1.01 C ATOM 559 CD GLU B 34 1.019 -15.903 -2.189 1.00 0.94 C ATOM 560 OE1 GLU B 34 1.603 -15.367 -1.223 1.00 1.05 O ATOM 561 OE2 GLU B 34 -0.183 -15.695 -2.451 1.00 0.82 O ATOM 0 H GLU B 34 2.682 -16.306 -6.190 1.00 0.80 H new ATOM 0 HA GLU B 34 1.646 -14.475 -4.254 1.00 0.84 H new ATOM 0 HB2 GLU B 34 3.571 -16.794 -4.325 1.00 1.02 H new ATOM 0 HB3 GLU B 34 3.649 -15.717 -2.945 1.00 1.02 H new ATOM 0 HG2 GLU B 34 1.168 -17.201 -3.886 1.00 1.01 H new ATOM 0 HG3 GLU B 34 2.182 -17.667 -2.534 1.00 1.01 H new ATOM 568 N LYS B 35 3.342 -12.672 -5.177 1.00 0.99 N ATOM 569 CA LYS B 35 4.267 -11.529 -5.192 1.00 1.22 C ATOM 570 C LYS B 35 5.629 -11.899 -5.800 1.00 1.41 C ATOM 571 O LYS B 35 5.647 -12.631 -6.815 1.00 1.41 O ATOM 572 CB LYS B 35 4.461 -10.969 -3.771 1.00 1.30 C ATOM 573 CG LYS B 35 3.271 -10.181 -3.230 1.00 1.20 C ATOM 574 CD LYS B 35 2.109 -11.077 -2.812 1.00 0.94 C ATOM 575 CE LYS B 35 2.484 -12.007 -1.666 1.00 0.99 C ATOM 576 NZ LYS B 35 1.325 -12.832 -1.221 1.00 0.84 N ATOM 577 OXT LYS B 35 6.664 -11.444 -5.261 1.00 1.61 O ATOM 0 H LYS B 35 2.463 -12.504 -5.666 1.00 0.99 H new ATOM 0 HA LYS B 35 3.818 -10.762 -5.822 1.00 1.22 H new ATOM 0 HB2 LYS B 35 4.670 -11.797 -3.094 1.00 1.30 H new ATOM 0 HB3 LYS B 35 5.340 -10.324 -3.766 1.00 1.30 H new ATOM 0 HG2 LYS B 35 3.593 -9.588 -2.374 1.00 1.20 H new ATOM 0 HG3 LYS B 35 2.928 -9.481 -3.992 1.00 1.20 H new ATOM 0 HD2 LYS B 35 1.264 -10.457 -2.513 1.00 0.94 H new ATOM 0 HD3 LYS B 35 1.783 -11.670 -3.667 1.00 0.94 H new ATOM 0 HE2 LYS B 35 3.297 -12.662 -1.980 1.00 0.99 H new ATOM 0 HE3 LYS B 35 2.855 -11.419 -0.827 1.00 0.99 H new ATOM 0 HZ1 LYS B 35 1.059 -12.563 -0.252 1.00 0.84 H new ATOM 0 HZ2 LYS B 35 0.519 -12.671 -1.859 1.00 0.84 H new ATOM 0 HZ3 LYS B 35 1.587 -13.838 -1.241 1.00 0.84 H new TER 591 LYS B 35