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 -150:sc= 1.04 USER MOD Set 1.2: B 35 LYS NZ :NH3+ 138:sc= 2.09 (180deg=-0.256!) USER MOD Set 2.1: B 8 THR OG1 : rot -135:sc= 1.22 USER MOD Set 2.2: B 10 ASN : amide:sc= 1.02 K(o=2.2,f=-2.2) USER MOD Single : B 1 ARG N :NH3+ 130:sc= 0.0401 (180deg=0) USER MOD Single : B 3 LYS NZ :NH3+ -122:sc= 1.32 (180deg=-1.9) 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 97:sc= 1.24 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 -129:sc= 0.838 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG B 1 -18.046 20.087 -11.267 1.00 1.16 N ATOM 2 CA ARG B 1 -17.120 19.056 -11.815 1.00 0.97 C ATOM 3 C ARG B 1 -16.291 19.627 -12.964 1.00 0.89 C ATOM 4 O ARG B 1 -16.757 20.501 -13.689 1.00 1.02 O ATOM 5 CB ARG B 1 -17.948 17.872 -12.325 1.00 1.04 C ATOM 6 CG ARG B 1 -17.113 16.652 -12.690 1.00 0.92 C ATOM 7 CD ARG B 1 -17.761 15.843 -13.802 1.00 0.99 C ATOM 8 NE ARG B 1 -17.619 16.495 -15.103 1.00 0.95 N ATOM 9 CZ ARG B 1 -18.255 16.117 -16.189 1.00 1.05 C ATOM 10 NH1 ARG B 1 -19.101 15.121 -16.150 1.00 1.17 N ATOM 11 NH2 ARG B 1 -18.044 16.741 -17.316 1.00 1.07 N ATOM 0 H1 ARG B 1 -19.007 19.694 -11.209 1.00 1.16 H new ATOM 0 H2 ARG B 1 -17.729 20.369 -10.318 1.00 1.16 H new ATOM 0 H3 ARG B 1 -18.049 20.918 -11.892 1.00 1.16 H new ATOM 0 HA ARG B 1 -16.440 18.734 -11.027 1.00 0.97 H new ATOM 0 HB2 ARG B 1 -18.672 17.590 -11.560 1.00 1.04 H new ATOM 0 HB3 ARG B 1 -18.516 18.188 -13.200 1.00 1.04 H new ATOM 0 HG2 ARG B 1 -16.119 16.971 -13.003 1.00 0.92 H new ATOM 0 HG3 ARG B 1 -16.983 16.023 -11.810 1.00 0.92 H new ATOM 0 HD2 ARG B 1 -17.309 14.852 -13.841 1.00 0.99 H new ATOM 0 HD3 ARG B 1 -18.819 15.702 -13.580 1.00 0.99 H new ATOM 0 HE ARG B 1 -16.987 17.293 -15.172 1.00 0.95 H new ATOM 0 HH11 ARG B 1 -19.272 14.631 -15.272 1.00 1.17 H new ATOM 0 HH12 ARG B 1 -19.590 14.834 -16.998 1.00 1.17 H new ATOM 0 HH21 ARG B 1 -17.387 17.520 -17.352 1.00 1.07 H new ATOM 0 HH22 ARG B 1 -18.536 16.449 -18.160 1.00 1.07 H new ATOM 27 N ARG B 2 -15.073 19.125 -13.131 1.00 0.72 N ATOM 28 CA ARG B 2 -14.203 19.586 -14.210 1.00 0.71 C ATOM 29 C ARG B 2 -14.446 18.771 -15.489 1.00 0.71 C ATOM 30 O ARG B 2 -15.543 18.251 -15.713 1.00 0.76 O ATOM 31 CB ARG B 2 -12.733 19.471 -13.789 1.00 0.63 C ATOM 32 CG ARG B 2 -12.389 20.237 -12.519 1.00 0.65 C ATOM 33 CD ARG B 2 -12.597 21.735 -12.686 1.00 0.82 C ATOM 34 NE ARG B 2 -12.217 22.472 -11.485 1.00 0.88 N ATOM 35 CZ ARG B 2 -12.320 23.776 -11.358 1.00 1.06 C ATOM 36 NH1 ARG B 2 -12.795 24.501 -12.337 1.00 1.22 N ATOM 37 NH2 ARG B 2 -11.945 24.352 -10.248 1.00 1.12 N ATOM 0 H ARG B 2 -14.666 18.402 -12.537 1.00 0.72 H new ATOM 0 HA ARG B 2 -14.435 20.631 -14.415 1.00 0.71 H new ATOM 0 HB2 ARG B 2 -12.489 18.419 -13.643 1.00 0.63 H new ATOM 0 HB3 ARG B 2 -12.104 19.834 -14.602 1.00 0.63 H new ATOM 0 HG2 ARG B 2 -13.007 19.874 -11.698 1.00 0.65 H new ATOM 0 HG3 ARG B 2 -11.351 20.043 -12.248 1.00 0.65 H new ATOM 0 HD2 ARG B 2 -12.010 22.091 -13.532 1.00 0.82 H new ATOM 0 HD3 ARG B 2 -13.643 21.933 -12.918 1.00 0.82 H new ATOM 0 HE ARG B 2 -11.849 21.942 -10.695 1.00 0.88 H new ATOM 0 HH11 ARG B 2 -13.088 24.055 -13.206 1.00 1.22 H new ATOM 0 HH12 ARG B 2 -12.872 25.513 -12.232 1.00 1.22 H new ATOM 0 HH21 ARG B 2 -11.573 23.790 -9.482 1.00 1.12 H new ATOM 0 HH22 ARG B 2 -12.024 25.364 -10.147 1.00 1.12 H new ATOM 51 N LYS B 3 -13.410 18.652 -16.314 1.00 0.72 N ATOM 52 CA LYS B 3 -13.493 17.890 -17.560 1.00 0.77 C ATOM 53 C LYS B 3 -13.543 16.378 -17.271 1.00 0.67 C ATOM 54 O LYS B 3 -13.067 15.925 -16.226 1.00 0.57 O ATOM 55 CB LYS B 3 -12.300 18.220 -18.477 1.00 0.87 C ATOM 56 CG LYS B 3 -11.005 17.503 -18.112 1.00 0.83 C ATOM 57 CD LYS B 3 -10.431 17.984 -16.788 1.00 0.76 C ATOM 58 CE LYS B 3 -9.497 16.947 -16.191 1.00 0.71 C ATOM 59 NZ LYS B 3 -10.206 15.665 -15.934 1.00 0.63 N ATOM 0 H LYS B 3 -12.498 19.075 -16.143 1.00 0.72 H new ATOM 0 HA LYS B 3 -14.413 18.174 -18.071 1.00 0.77 H new ATOM 0 HB2 LYS B 3 -12.565 17.965 -19.503 1.00 0.87 H new ATOM 0 HB3 LYS B 3 -12.125 19.296 -18.451 1.00 0.87 H new ATOM 0 HG2 LYS B 3 -11.190 16.430 -18.057 1.00 0.83 H new ATOM 0 HG3 LYS B 3 -10.271 17.660 -18.902 1.00 0.83 H new ATOM 0 HD2 LYS B 3 -9.892 18.919 -16.940 1.00 0.76 H new ATOM 0 HD3 LYS B 3 -11.242 18.193 -16.090 1.00 0.76 H new ATOM 0 HE2 LYS B 3 -8.662 16.773 -16.869 1.00 0.71 H new ATOM 0 HE3 LYS B 3 -9.077 17.326 -15.259 1.00 0.71 H new ATOM 0 HZ1 LYS B 3 -10.129 15.422 -14.926 1.00 0.63 H new ATOM 0 HZ2 LYS B 3 -11.209 15.766 -16.190 1.00 0.63 H new ATOM 0 HZ3 LYS B 3 -9.777 14.910 -16.506 1.00 0.63 H new ATOM 73 N PRO B 4 -14.123 15.581 -18.190 1.00 0.75 N ATOM 74 CA PRO B 4 -14.241 14.118 -18.035 1.00 0.72 C ATOM 75 C PRO B 4 -12.913 13.419 -17.699 1.00 0.66 C ATOM 76 O PRO B 4 -11.834 13.917 -18.029 1.00 0.69 O ATOM 77 CB PRO B 4 -14.759 13.643 -19.403 1.00 0.86 C ATOM 78 CG PRO B 4 -14.607 14.812 -20.319 1.00 0.95 C ATOM 79 CD PRO B 4 -14.715 16.033 -19.456 1.00 0.90 C ATOM 0 HA PRO B 4 -14.895 13.872 -17.198 1.00 0.72 H new ATOM 0 HB2 PRO B 4 -14.188 12.787 -19.762 1.00 0.86 H new ATOM 0 HB3 PRO B 4 -15.800 13.328 -19.340 1.00 0.86 H new ATOM 0 HG2 PRO B 4 -13.646 14.782 -20.833 1.00 0.95 H new ATOM 0 HG3 PRO B 4 -15.380 14.808 -21.087 1.00 0.95 H new ATOM 0 HD2 PRO B 4 -14.172 16.878 -19.879 1.00 0.90 H new ATOM 0 HD3 PRO B 4 -15.750 16.350 -19.330 1.00 0.90 H new ATOM 87 N LEU B 5 -13.020 12.264 -17.025 1.00 0.64 N ATOM 88 CA LEU B 5 -11.857 11.462 -16.608 1.00 0.63 C ATOM 89 C LEU B 5 -11.040 12.176 -15.526 1.00 0.53 C ATOM 90 O LEU B 5 -10.209 13.033 -15.826 1.00 0.57 O ATOM 91 CB LEU B 5 -10.955 11.102 -17.801 1.00 0.75 C ATOM 92 CG LEU B 5 -11.439 9.942 -18.685 1.00 0.89 C ATOM 93 CD1 LEU B 5 -11.714 8.705 -17.844 1.00 0.92 C ATOM 94 CD2 LEU B 5 -12.676 10.334 -19.482 1.00 0.94 C ATOM 0 H LEU B 5 -13.915 11.858 -16.753 1.00 0.64 H new ATOM 0 HA LEU B 5 -12.250 10.536 -16.188 1.00 0.63 H new ATOM 0 HB2 LEU B 5 -10.843 11.987 -18.427 1.00 0.75 H new ATOM 0 HB3 LEU B 5 -9.964 10.854 -17.420 1.00 0.75 H new ATOM 0 HG LEU B 5 -10.644 9.709 -19.394 1.00 0.89 H new ATOM 0 HD11 LEU B 5 -12.056 7.895 -18.489 1.00 0.92 H new ATOM 0 HD12 LEU B 5 -10.800 8.401 -17.334 1.00 0.92 H new ATOM 0 HD13 LEU B 5 -12.484 8.931 -17.106 1.00 0.92 H new ATOM 0 HD21 LEU B 5 -12.994 9.492 -20.097 1.00 0.94 H new ATOM 0 HD22 LEU B 5 -13.479 10.607 -18.797 1.00 0.94 H new ATOM 0 HD23 LEU B 5 -12.442 11.184 -20.123 1.00 0.94 H new ATOM 106 N PHE B 6 -11.299 11.803 -14.265 1.00 0.50 N ATOM 107 CA PHE B 6 -10.621 12.380 -13.095 1.00 0.47 C ATOM 108 C PHE B 6 -11.085 13.814 -12.821 1.00 0.38 C ATOM 109 O PHE B 6 -10.758 14.746 -13.555 1.00 0.39 O ATOM 110 CB PHE B 6 -9.093 12.336 -13.239 1.00 0.59 C ATOM 111 CG PHE B 6 -8.495 10.971 -13.034 1.00 0.74 C ATOM 112 CD1 PHE B 6 -8.932 9.881 -13.773 1.00 0.87 C ATOM 113 CD2 PHE B 6 -7.493 10.779 -12.095 1.00 0.89 C ATOM 114 CE1 PHE B 6 -8.380 8.629 -13.580 1.00 1.06 C ATOM 115 CE2 PHE B 6 -6.938 9.530 -11.898 1.00 1.06 C ATOM 116 CZ PHE B 6 -7.383 8.454 -12.641 1.00 1.11 C ATOM 0 H PHE B 6 -11.988 11.089 -14.026 1.00 0.50 H new ATOM 0 HA PHE B 6 -10.899 11.762 -12.241 1.00 0.47 H new ATOM 0 HB2 PHE B 6 -8.822 12.694 -14.232 1.00 0.59 H new ATOM 0 HB3 PHE B 6 -8.651 13.026 -12.520 1.00 0.59 H new ATOM 0 HD1 PHE B 6 -9.713 10.013 -14.508 1.00 0.87 H new ATOM 0 HD2 PHE B 6 -7.142 11.617 -11.510 1.00 0.89 H new ATOM 0 HE1 PHE B 6 -8.728 7.789 -14.163 1.00 1.06 H new ATOM 0 HE2 PHE B 6 -6.157 9.395 -11.164 1.00 1.06 H new ATOM 0 HZ PHE B 6 -6.951 7.476 -12.488 1.00 1.11 H new ATOM 126 N TYR B 7 -11.849 13.973 -11.747 1.00 0.40 N ATOM 127 CA TYR B 7 -12.374 15.276 -11.339 1.00 0.39 C ATOM 128 C TYR B 7 -11.318 16.098 -10.565 1.00 0.38 C ATOM 129 O TYR B 7 -10.160 16.167 -10.977 1.00 0.40 O ATOM 130 CB TYR B 7 -13.660 15.067 -10.521 1.00 0.50 C ATOM 131 CG TYR B 7 -13.584 13.947 -9.494 1.00 0.57 C ATOM 132 CD1 TYR B 7 -12.563 13.891 -8.549 1.00 0.57 C ATOM 133 CD2 TYR B 7 -14.540 12.939 -9.479 1.00 0.70 C ATOM 134 CE1 TYR B 7 -12.498 12.866 -7.625 1.00 0.67 C ATOM 135 CE2 TYR B 7 -14.482 11.911 -8.555 1.00 0.80 C ATOM 136 CZ TYR B 7 -13.459 11.879 -7.631 1.00 0.78 C ATOM 137 OH TYR B 7 -13.397 10.856 -6.713 1.00 0.90 O ATOM 0 H TYR B 7 -12.123 13.206 -11.134 1.00 0.40 H new ATOM 0 HA TYR B 7 -12.617 15.859 -12.227 1.00 0.39 H new ATOM 0 HB2 TYR B 7 -13.903 15.997 -10.007 1.00 0.50 H new ATOM 0 HB3 TYR B 7 -14.481 14.858 -11.207 1.00 0.50 H new ATOM 0 HD1 TYR B 7 -11.808 14.663 -8.538 1.00 0.57 H new ATOM 0 HD2 TYR B 7 -15.343 12.958 -10.201 1.00 0.70 H new ATOM 0 HE1 TYR B 7 -11.697 12.839 -6.901 1.00 0.67 H new ATOM 0 HE2 TYR B 7 -15.235 11.137 -8.557 1.00 0.80 H new ATOM 0 HH TYR B 7 -14.150 10.245 -6.853 1.00 0.90 H new ATOM 147 N THR B 8 -11.706 16.718 -9.447 1.00 0.42 N ATOM 148 CA THR B 8 -10.765 17.511 -8.648 1.00 0.45 C ATOM 149 C THR B 8 -9.709 16.614 -7.988 1.00 0.40 C ATOM 150 O THR B 8 -10.027 15.568 -7.419 1.00 0.41 O ATOM 151 CB THR B 8 -11.486 18.349 -7.568 1.00 0.56 C ATOM 152 OG1 THR B 8 -10.525 19.047 -6.765 1.00 0.60 O ATOM 153 CG2 THR B 8 -12.370 17.478 -6.684 1.00 0.61 C ATOM 0 H THR B 8 -12.656 16.688 -9.076 1.00 0.42 H new ATOM 0 HA THR B 8 -10.271 18.197 -9.336 1.00 0.45 H new ATOM 0 HB THR B 8 -12.126 19.070 -8.076 1.00 0.56 H new ATOM 0 HG1 THR B 8 -10.762 18.957 -5.818 1.00 0.60 H new ATOM 0 HG21 THR B 8 -12.862 18.100 -5.936 1.00 0.61 H new ATOM 0 HG22 THR B 8 -13.124 16.984 -7.297 1.00 0.61 H new ATOM 0 HG23 THR B 8 -11.758 16.726 -6.186 1.00 0.61 H new ATOM 161 N ILE B 9 -8.447 17.015 -8.095 1.00 0.42 N ATOM 162 CA ILE B 9 -7.337 16.236 -7.538 1.00 0.43 C ATOM 163 C ILE B 9 -7.207 16.395 -6.011 1.00 0.43 C ATOM 164 O ILE B 9 -6.167 16.813 -5.499 1.00 0.49 O ATOM 165 CB ILE B 9 -5.997 16.609 -8.220 1.00 0.56 C ATOM 166 CG1 ILE B 9 -6.175 16.698 -9.742 1.00 0.62 C ATOM 167 CG2 ILE B 9 -4.915 15.587 -7.881 1.00 0.62 C ATOM 168 CD1 ILE B 9 -6.603 15.396 -10.389 1.00 0.64 C ATOM 0 H ILE B 9 -8.163 17.876 -8.562 1.00 0.42 H new ATOM 0 HA ILE B 9 -7.567 15.190 -7.742 1.00 0.43 H new ATOM 0 HB ILE B 9 -5.686 17.583 -7.844 1.00 0.56 H new ATOM 0 HG12 ILE B 9 -6.917 17.465 -9.967 1.00 0.62 H new ATOM 0 HG13 ILE B 9 -5.235 17.023 -10.189 1.00 0.62 H new ATOM 0 HG21 ILE B 9 -3.983 15.868 -8.370 1.00 0.62 H new ATOM 0 HG22 ILE B 9 -4.765 15.561 -6.802 1.00 0.62 H new ATOM 0 HG23 ILE B 9 -5.224 14.601 -8.229 1.00 0.62 H new ATOM 0 HD11 ILE B 9 -6.707 15.541 -11.464 1.00 0.64 H new ATOM 0 HD12 ILE B 9 -5.851 14.630 -10.197 1.00 0.64 H new ATOM 0 HD13 ILE B 9 -7.559 15.079 -9.971 1.00 0.64 H new ATOM 180 N ASN B 10 -8.261 16.040 -5.283 1.00 0.41 N ATOM 181 CA ASN B 10 -8.251 16.121 -3.817 1.00 0.47 C ATOM 182 C ASN B 10 -7.470 14.953 -3.206 1.00 0.46 C ATOM 183 O ASN B 10 -8.022 14.151 -2.452 1.00 0.50 O ATOM 184 CB ASN B 10 -9.679 16.141 -3.270 1.00 0.54 C ATOM 185 CG ASN B 10 -10.294 17.525 -3.306 1.00 0.61 C ATOM 186 OD1 ASN B 10 -10.372 18.160 -4.350 1.00 0.61 O ATOM 187 ND2 ASN B 10 -10.741 18.001 -2.160 1.00 0.71 N ATOM 0 H ASN B 10 -9.135 15.693 -5.679 1.00 0.41 H new ATOM 0 HA ASN B 10 -7.754 17.050 -3.538 1.00 0.47 H new ATOM 0 HB2 ASN B 10 -10.297 15.457 -3.851 1.00 0.54 H new ATOM 0 HB3 ASN B 10 -9.677 15.774 -2.244 1.00 0.54 H new ATOM 0 HD21 ASN B 10 -11.168 18.926 -2.124 1.00 0.71 H new ATOM 0 HD22 ASN B 10 -10.659 17.444 -1.310 1.00 0.71 H new ATOM 194 N LEU B 11 -6.183 14.860 -3.560 1.00 0.46 N ATOM 195 CA LEU B 11 -5.301 13.788 -3.078 1.00 0.49 C ATOM 196 C LEU B 11 -5.834 12.411 -3.490 1.00 0.48 C ATOM 197 O LEU B 11 -5.719 11.433 -2.749 1.00 0.50 O ATOM 198 CB LEU B 11 -5.134 13.859 -1.555 1.00 0.55 C ATOM 199 CG LEU B 11 -4.472 15.136 -1.031 1.00 0.59 C ATOM 200 CD1 LEU B 11 -4.413 15.118 0.488 1.00 0.69 C ATOM 201 CD2 LEU B 11 -3.077 15.295 -1.617 1.00 0.65 C ATOM 0 H LEU B 11 -5.724 15.522 -4.186 1.00 0.46 H new ATOM 0 HA LEU B 11 -4.324 13.931 -3.539 1.00 0.49 H new ATOM 0 HB2 LEU B 11 -6.116 13.762 -1.093 1.00 0.55 H new ATOM 0 HB3 LEU B 11 -4.543 13.003 -1.230 1.00 0.55 H new ATOM 0 HG LEU B 11 -5.074 15.989 -1.344 1.00 0.59 H new ATOM 0 HD11 LEU B 11 -3.940 16.033 0.845 1.00 0.69 H new ATOM 0 HD12 LEU B 11 -5.424 15.052 0.891 1.00 0.69 H new ATOM 0 HD13 LEU B 11 -3.833 14.257 0.819 1.00 0.69 H new ATOM 0 HD21 LEU B 11 -2.623 16.208 -1.233 1.00 0.65 H new ATOM 0 HD22 LEU B 11 -2.464 14.439 -1.335 1.00 0.65 H new ATOM 0 HD23 LEU B 11 -3.143 15.352 -2.703 1.00 0.65 H new ATOM 213 N ILE B 12 -6.423 12.352 -4.682 1.00 0.50 N ATOM 214 CA ILE B 12 -6.988 11.112 -5.206 1.00 0.53 C ATOM 215 C ILE B 12 -5.900 10.076 -5.531 1.00 0.54 C ATOM 216 O ILE B 12 -6.068 8.890 -5.252 1.00 0.53 O ATOM 217 CB ILE B 12 -7.867 11.384 -6.456 1.00 0.61 C ATOM 218 CG1 ILE B 12 -8.498 10.087 -6.973 1.00 0.66 C ATOM 219 CG2 ILE B 12 -7.068 12.067 -7.558 1.00 0.66 C ATOM 220 CD1 ILE B 12 -9.498 9.477 -6.014 1.00 0.70 C ATOM 0 H ILE B 12 -6.521 13.153 -5.306 1.00 0.50 H new ATOM 0 HA ILE B 12 -7.618 10.694 -4.421 1.00 0.53 H new ATOM 0 HB ILE B 12 -8.667 12.060 -6.155 1.00 0.61 H new ATOM 0 HG12 ILE B 12 -8.993 10.287 -7.923 1.00 0.66 H new ATOM 0 HG13 ILE B 12 -7.708 9.362 -7.172 1.00 0.66 H new ATOM 0 HG21 ILE B 12 -7.713 12.243 -8.419 1.00 0.66 H new ATOM 0 HG22 ILE B 12 -6.683 13.019 -7.192 1.00 0.66 H new ATOM 0 HG23 ILE B 12 -6.235 11.428 -7.853 1.00 0.66 H new ATOM 0 HD11 ILE B 12 -9.904 8.562 -6.445 1.00 0.70 H new ATOM 0 HD12 ILE B 12 -9.003 9.245 -5.071 1.00 0.70 H new ATOM 0 HD13 ILE B 12 -10.308 10.184 -5.834 1.00 0.70 H new ATOM 232 N ILE B 13 -4.787 10.528 -6.114 1.00 0.58 N ATOM 233 CA ILE B 13 -3.681 9.634 -6.470 1.00 0.62 C ATOM 234 C ILE B 13 -3.173 8.840 -5.251 1.00 0.55 C ATOM 235 O ILE B 13 -3.265 7.611 -5.239 1.00 0.53 O ATOM 236 CB ILE B 13 -2.516 10.413 -7.125 1.00 0.71 C ATOM 237 CG1 ILE B 13 -3.000 11.112 -8.398 1.00 0.79 C ATOM 238 CG2 ILE B 13 -1.352 9.481 -7.430 1.00 0.76 C ATOM 239 CD1 ILE B 13 -1.952 11.991 -9.049 1.00 0.90 C ATOM 0 H ILE B 13 -4.627 11.507 -6.350 1.00 0.58 H new ATOM 0 HA ILE B 13 -4.072 8.922 -7.197 1.00 0.62 H new ATOM 0 HB ILE B 13 -2.166 11.171 -6.425 1.00 0.71 H new ATOM 0 HG12 ILE B 13 -3.324 10.358 -9.115 1.00 0.79 H new ATOM 0 HG13 ILE B 13 -3.873 11.720 -8.158 1.00 0.79 H new ATOM 0 HG21 ILE B 13 -0.543 10.048 -7.890 1.00 0.76 H new ATOM 0 HG22 ILE B 13 -0.997 9.028 -6.505 1.00 0.76 H new ATOM 0 HG23 ILE B 13 -1.682 8.699 -8.114 1.00 0.76 H new ATOM 0 HD11 ILE B 13 -2.369 12.452 -9.944 1.00 0.90 H new ATOM 0 HD12 ILE B 13 -1.644 12.769 -8.350 1.00 0.90 H new ATOM 0 HD13 ILE B 13 -1.088 11.386 -9.321 1.00 0.90 H new ATOM 251 N PRO B 14 -2.649 9.513 -4.194 1.00 0.52 N ATOM 252 CA PRO B 14 -2.167 8.824 -2.990 1.00 0.48 C ATOM 253 C PRO B 14 -3.246 7.927 -2.376 1.00 0.40 C ATOM 254 O PRO B 14 -2.962 6.809 -1.951 1.00 0.39 O ATOM 255 CB PRO B 14 -1.802 9.963 -2.026 1.00 0.49 C ATOM 256 CG PRO B 14 -2.441 11.184 -2.592 1.00 0.50 C ATOM 257 CD PRO B 14 -2.495 10.972 -4.075 1.00 0.54 C ATOM 0 HA PRO B 14 -1.328 8.164 -3.210 1.00 0.48 H new ATOM 0 HB2 PRO B 14 -2.169 9.758 -1.020 1.00 0.49 H new ATOM 0 HB3 PRO B 14 -0.721 10.084 -1.953 1.00 0.49 H new ATOM 0 HG2 PRO B 14 -3.441 11.327 -2.182 1.00 0.50 H new ATOM 0 HG3 PRO B 14 -1.865 12.076 -2.346 1.00 0.50 H new ATOM 0 HD2 PRO B 14 -3.331 11.505 -4.529 1.00 0.54 H new ATOM 0 HD3 PRO B 14 -1.588 11.324 -4.567 1.00 0.54 H new ATOM 265 N CYS B 15 -4.488 8.418 -2.357 1.00 0.38 N ATOM 266 CA CYS B 15 -5.615 7.651 -1.819 1.00 0.35 C ATOM 267 C CYS B 15 -5.798 6.339 -2.585 1.00 0.37 C ATOM 268 O CYS B 15 -5.927 5.275 -1.979 1.00 0.34 O ATOM 269 CB CYS B 15 -6.905 8.471 -1.881 1.00 0.40 C ATOM 270 SG CYS B 15 -8.362 7.609 -1.242 1.00 0.48 S ATOM 0 H CYS B 15 -4.739 9.342 -2.708 1.00 0.38 H new ATOM 0 HA CYS B 15 -5.393 7.419 -0.777 1.00 0.35 H new ATOM 0 HB2 CYS B 15 -6.764 9.392 -1.316 1.00 0.40 H new ATOM 0 HB3 CYS B 15 -7.091 8.758 -2.916 1.00 0.40 H new ATOM 0 HG CYS B 15 -9.401 8.385 -1.335 1.00 0.48 H new ATOM 276 N VAL B 16 -5.785 6.419 -3.916 1.00 0.44 N ATOM 277 CA VAL B 16 -5.924 5.252 -4.757 1.00 0.49 C ATOM 278 C VAL B 16 -4.744 4.292 -4.560 1.00 0.47 C ATOM 279 O VAL B 16 -4.938 3.090 -4.383 1.00 0.46 O ATOM 280 CB VAL B 16 -6.025 5.686 -6.231 1.00 0.60 C ATOM 281 CG1 VAL B 16 -5.753 4.529 -7.154 1.00 0.71 C ATOM 282 CG2 VAL B 16 -7.394 6.282 -6.516 1.00 0.64 C ATOM 0 H VAL B 16 -5.678 7.294 -4.429 1.00 0.44 H new ATOM 0 HA VAL B 16 -6.835 4.724 -4.476 1.00 0.49 H new ATOM 0 HB VAL B 16 -5.267 6.449 -6.412 1.00 0.60 H new ATOM 0 HG11 VAL B 16 -5.831 4.863 -8.189 1.00 0.71 H new ATOM 0 HG12 VAL B 16 -4.749 4.146 -6.971 1.00 0.71 H new ATOM 0 HG13 VAL B 16 -6.482 3.739 -6.972 1.00 0.71 H new ATOM 0 HG21 VAL B 16 -7.449 6.584 -7.562 1.00 0.64 H new ATOM 0 HG22 VAL B 16 -8.164 5.538 -6.312 1.00 0.64 H new ATOM 0 HG23 VAL B 16 -7.552 7.152 -5.879 1.00 0.64 H new ATOM 292 N LEU B 17 -3.526 4.837 -4.571 1.00 0.49 N ATOM 293 CA LEU B 17 -2.321 4.031 -4.375 1.00 0.51 C ATOM 294 C LEU B 17 -2.351 3.314 -3.024 1.00 0.42 C ATOM 295 O LEU B 17 -2.161 2.100 -2.958 1.00 0.44 O ATOM 296 CB LEU B 17 -1.068 4.904 -4.480 1.00 0.59 C ATOM 297 CG LEU B 17 -0.473 5.043 -5.887 1.00 0.72 C ATOM 298 CD1 LEU B 17 -1.507 5.563 -6.875 1.00 0.75 C ATOM 299 CD2 LEU B 17 0.737 5.961 -5.855 1.00 0.81 C ATOM 0 H LEU B 17 -3.349 5.831 -4.713 1.00 0.49 H new ATOM 0 HA LEU B 17 -2.292 3.277 -5.161 1.00 0.51 H new ATOM 0 HB2 LEU B 17 -1.308 5.899 -4.107 1.00 0.59 H new ATOM 0 HB3 LEU B 17 -0.304 4.492 -3.821 1.00 0.59 H new ATOM 0 HG LEU B 17 -0.160 4.054 -6.221 1.00 0.72 H new ATOM 0 HD11 LEU B 17 -1.055 5.651 -7.863 1.00 0.75 H new ATOM 0 HD12 LEU B 17 -2.347 4.870 -6.921 1.00 0.75 H new ATOM 0 HD13 LEU B 17 -1.861 6.541 -6.550 1.00 0.75 H new ATOM 0 HD21 LEU B 17 1.151 6.052 -6.859 1.00 0.81 H new ATOM 0 HD22 LEU B 17 0.438 6.945 -5.495 1.00 0.81 H new ATOM 0 HD23 LEU B 17 1.492 5.545 -5.188 1.00 0.81 H new ATOM 311 N ILE B 18 -2.619 4.062 -1.951 1.00 0.37 N ATOM 312 CA ILE B 18 -2.696 3.480 -0.611 1.00 0.35 C ATOM 313 C ILE B 18 -3.791 2.412 -0.547 1.00 0.30 C ATOM 314 O ILE B 18 -3.572 1.321 -0.018 1.00 0.32 O ATOM 315 CB ILE B 18 -2.947 4.558 0.463 1.00 0.36 C ATOM 316 CG1 ILE B 18 -1.726 5.473 0.562 1.00 0.44 C ATOM 317 CG2 ILE B 18 -3.251 3.919 1.815 1.00 0.42 C ATOM 318 CD1 ILE B 18 -1.878 6.578 1.578 1.00 0.49 C ATOM 0 H ILE B 18 -2.786 5.068 -1.984 1.00 0.37 H new ATOM 0 HA ILE B 18 -1.733 3.014 -0.404 1.00 0.35 H new ATOM 0 HB ILE B 18 -3.815 5.150 0.173 1.00 0.36 H new ATOM 0 HG12 ILE B 18 -0.853 4.873 0.819 1.00 0.44 H new ATOM 0 HG13 ILE B 18 -1.533 5.914 -0.416 1.00 0.44 H new ATOM 0 HG21 ILE B 18 -3.424 4.700 2.556 1.00 0.42 H new ATOM 0 HG22 ILE B 18 -4.141 3.295 1.731 1.00 0.42 H new ATOM 0 HG23 ILE B 18 -2.405 3.305 2.126 1.00 0.42 H new ATOM 0 HD11 ILE B 18 -0.973 7.186 1.592 1.00 0.49 H new ATOM 0 HD12 ILE B 18 -2.731 7.202 1.312 1.00 0.49 H new ATOM 0 HD13 ILE B 18 -2.040 6.145 2.565 1.00 0.49 H new ATOM 330 N THR B 19 -4.957 2.721 -1.118 1.00 0.29 N ATOM 331 CA THR B 19 -6.070 1.768 -1.146 1.00 0.34 C ATOM 332 C THR B 19 -5.666 0.501 -1.901 1.00 0.35 C ATOM 333 O THR B 19 -5.906 -0.614 -1.437 1.00 0.36 O ATOM 334 CB THR B 19 -7.327 2.371 -1.812 1.00 0.42 C ATOM 335 OG1 THR B 19 -7.695 3.595 -1.160 1.00 0.42 O ATOM 336 CG2 THR B 19 -8.498 1.400 -1.754 1.00 0.53 C ATOM 0 H THR B 19 -5.155 3.617 -1.564 1.00 0.29 H new ATOM 0 HA THR B 19 -6.310 1.526 -0.111 1.00 0.34 H new ATOM 0 HB THR B 19 -7.087 2.569 -2.857 1.00 0.42 H new ATOM 0 HG1 THR B 19 -7.334 4.355 -1.663 1.00 0.42 H new ATOM 0 HG21 THR B 19 -9.369 1.851 -2.230 1.00 0.53 H new ATOM 0 HG22 THR B 19 -8.234 0.480 -2.277 1.00 0.53 H new ATOM 0 HG23 THR B 19 -8.731 1.172 -0.714 1.00 0.53 H new ATOM 344 N SER B 20 -5.030 0.686 -3.061 1.00 0.38 N ATOM 345 CA SER B 20 -4.567 -0.437 -3.880 1.00 0.44 C ATOM 346 C SER B 20 -3.594 -1.318 -3.099 1.00 0.40 C ATOM 347 O SER B 20 -3.772 -2.534 -3.033 1.00 0.41 O ATOM 348 CB SER B 20 -3.894 0.068 -5.159 1.00 0.55 C ATOM 349 OG SER B 20 -3.400 -1.007 -5.944 1.00 0.63 O ATOM 0 H SER B 20 -4.824 1.604 -3.454 1.00 0.38 H new ATOM 0 HA SER B 20 -5.439 -1.033 -4.149 1.00 0.44 H new ATOM 0 HB2 SER B 20 -4.608 0.649 -5.743 1.00 0.55 H new ATOM 0 HB3 SER B 20 -3.074 0.738 -4.900 1.00 0.55 H new ATOM 0 HG SER B 20 -2.977 -0.653 -6.754 1.00 0.63 H new ATOM 355 N LEU B 21 -2.576 -0.700 -2.494 1.00 0.41 N ATOM 356 CA LEU B 21 -1.594 -1.438 -1.705 1.00 0.44 C ATOM 357 C LEU B 21 -2.269 -2.167 -0.542 1.00 0.39 C ATOM 358 O LEU B 21 -2.003 -3.351 -0.299 1.00 0.43 O ATOM 359 CB LEU B 21 -0.528 -0.484 -1.173 1.00 0.52 C ATOM 360 CG LEU B 21 0.133 0.391 -2.235 1.00 0.60 C ATOM 361 CD1 LEU B 21 1.145 1.326 -1.600 1.00 0.70 C ATOM 362 CD2 LEU B 21 0.784 -0.469 -3.307 1.00 0.70 C ATOM 0 H LEU B 21 -2.413 0.306 -2.537 1.00 0.41 H new ATOM 0 HA LEU B 21 -1.123 -2.180 -2.350 1.00 0.44 H new ATOM 0 HB2 LEU B 21 -0.981 0.161 -0.420 1.00 0.52 H new ATOM 0 HB3 LEU B 21 0.244 -1.067 -0.670 1.00 0.52 H new ATOM 0 HG LEU B 21 -0.637 0.998 -2.711 1.00 0.60 H new ATOM 0 HD11 LEU B 21 1.606 1.942 -2.372 1.00 0.70 H new ATOM 0 HD12 LEU B 21 0.643 1.968 -0.876 1.00 0.70 H new ATOM 0 HD13 LEU B 21 1.914 0.741 -1.095 1.00 0.70 H new ATOM 0 HD21 LEU B 21 1.250 0.173 -4.055 1.00 0.70 H new ATOM 0 HD22 LEU B 21 1.543 -1.106 -2.852 1.00 0.70 H new ATOM 0 HD23 LEU B 21 0.027 -1.091 -3.784 1.00 0.70 H new ATOM 374 N ALA B 22 -3.159 -1.463 0.164 1.00 0.35 N ATOM 375 CA ALA B 22 -3.875 -2.063 1.284 1.00 0.37 C ATOM 376 C ALA B 22 -4.656 -3.285 0.832 1.00 0.36 C ATOM 377 O ALA B 22 -4.419 -4.367 1.325 1.00 0.40 O ATOM 378 CB ALA B 22 -4.806 -1.065 1.954 1.00 0.40 C ATOM 0 H ALA B 22 -3.396 -0.488 -0.020 1.00 0.35 H new ATOM 0 HA ALA B 22 -3.130 -2.372 2.017 1.00 0.37 H new ATOM 0 HB1 ALA B 22 -5.322 -1.549 2.784 1.00 0.40 H new ATOM 0 HB2 ALA B 22 -4.226 -0.222 2.329 1.00 0.40 H new ATOM 0 HB3 ALA B 22 -5.538 -0.708 1.230 1.00 0.40 H new ATOM 384 N ILE B 23 -5.559 -3.113 -0.128 1.00 0.34 N ATOM 385 CA ILE B 23 -6.349 -4.238 -0.652 1.00 0.38 C ATOM 386 C ILE B 23 -5.435 -5.366 -1.144 1.00 0.36 C ATOM 387 O ILE B 23 -5.718 -6.539 -0.916 1.00 0.40 O ATOM 388 CB ILE B 23 -7.284 -3.787 -1.800 1.00 0.43 C ATOM 389 CG1 ILE B 23 -8.221 -2.670 -1.325 1.00 0.48 C ATOM 390 CG2 ILE B 23 -8.090 -4.960 -2.341 1.00 0.52 C ATOM 391 CD1 ILE B 23 -9.084 -3.051 -0.140 1.00 0.56 C ATOM 0 H ILE B 23 -5.766 -2.213 -0.561 1.00 0.34 H new ATOM 0 HA ILE B 23 -6.963 -4.610 0.168 1.00 0.38 H new ATOM 0 HB ILE B 23 -6.662 -3.400 -2.607 1.00 0.43 H new ATOM 0 HG12 ILE B 23 -7.624 -1.797 -1.061 1.00 0.48 H new ATOM 0 HG13 ILE B 23 -8.867 -2.376 -2.152 1.00 0.48 H new ATOM 0 HG21 ILE B 23 -8.739 -4.615 -3.146 1.00 0.52 H new ATOM 0 HG22 ILE B 23 -7.411 -5.723 -2.723 1.00 0.52 H new ATOM 0 HG23 ILE B 23 -8.698 -5.383 -1.541 1.00 0.52 H new ATOM 0 HD11 ILE B 23 -9.718 -2.208 0.135 1.00 0.56 H new ATOM 0 HD12 ILE B 23 -9.709 -3.904 -0.404 1.00 0.56 H new ATOM 0 HD13 ILE B 23 -8.447 -3.316 0.704 1.00 0.56 H new ATOM 403 N LEU B 24 -4.325 -5.008 -1.791 1.00 0.36 N ATOM 404 CA LEU B 24 -3.369 -6.006 -2.272 1.00 0.41 C ATOM 405 C LEU B 24 -2.863 -6.870 -1.109 1.00 0.41 C ATOM 406 O LEU B 24 -2.817 -8.094 -1.205 1.00 0.43 O ATOM 407 CB LEU B 24 -2.190 -5.319 -2.968 1.00 0.48 C ATOM 408 CG LEU B 24 -1.143 -6.260 -3.566 1.00 0.59 C ATOM 409 CD1 LEU B 24 -1.743 -7.085 -4.694 1.00 0.66 C ATOM 410 CD2 LEU B 24 0.056 -5.468 -4.063 1.00 0.71 C ATOM 0 H LEU B 24 -4.067 -4.042 -1.993 1.00 0.36 H new ATOM 0 HA LEU B 24 -3.876 -6.651 -2.990 1.00 0.41 H new ATOM 0 HB2 LEU B 24 -2.580 -4.684 -3.763 1.00 0.48 H new ATOM 0 HB3 LEU B 24 -1.697 -4.664 -2.249 1.00 0.48 H new ATOM 0 HG LEU B 24 -0.808 -6.944 -2.786 1.00 0.59 H new ATOM 0 HD11 LEU B 24 -0.981 -7.747 -5.105 1.00 0.66 H new ATOM 0 HD12 LEU B 24 -2.572 -7.680 -4.309 1.00 0.66 H new ATOM 0 HD13 LEU B 24 -2.107 -6.420 -5.477 1.00 0.66 H new ATOM 0 HD21 LEU B 24 0.793 -6.151 -4.486 1.00 0.71 H new ATOM 0 HD22 LEU B 24 -0.266 -4.762 -4.829 1.00 0.71 H new ATOM 0 HD23 LEU B 24 0.502 -4.923 -3.231 1.00 0.71 H new ATOM 422 N VAL B 25 -2.502 -6.220 -0.004 1.00 0.43 N ATOM 423 CA VAL B 25 -2.020 -6.927 1.189 1.00 0.50 C ATOM 424 C VAL B 25 -3.181 -7.530 1.999 1.00 0.50 C ATOM 425 O VAL B 25 -3.134 -8.682 2.429 1.00 0.56 O ATOM 426 CB VAL B 25 -1.222 -5.965 2.099 1.00 0.58 C ATOM 427 CG1 VAL B 25 -0.865 -6.621 3.426 1.00 0.67 C ATOM 428 CG2 VAL B 25 0.030 -5.479 1.389 1.00 0.64 C ATOM 0 H VAL B 25 -2.533 -5.205 0.093 1.00 0.43 H new ATOM 0 HA VAL B 25 -1.376 -7.736 0.845 1.00 0.50 H new ATOM 0 HB VAL B 25 -1.857 -5.106 2.315 1.00 0.58 H new ATOM 0 HG11 VAL B 25 -0.305 -5.917 4.041 1.00 0.67 H new ATOM 0 HG12 VAL B 25 -1.778 -6.910 3.946 1.00 0.67 H new ATOM 0 HG13 VAL B 25 -0.256 -7.506 3.242 1.00 0.67 H new ATOM 0 HG21 VAL B 25 0.580 -4.803 2.043 1.00 0.64 H new ATOM 0 HG22 VAL B 25 0.660 -6.332 1.137 1.00 0.64 H new ATOM 0 HG23 VAL B 25 -0.250 -4.953 0.477 1.00 0.64 H new ATOM 438 N PHE B 26 -4.202 -6.712 2.208 1.00 0.48 N ATOM 439 CA PHE B 26 -5.401 -7.067 2.972 1.00 0.54 C ATOM 440 C PHE B 26 -6.183 -8.232 2.359 1.00 0.53 C ATOM 441 O PHE B 26 -6.488 -9.210 3.037 1.00 0.60 O ATOM 442 CB PHE B 26 -6.303 -5.826 3.058 1.00 0.55 C ATOM 443 CG PHE B 26 -5.849 -4.802 4.069 1.00 0.61 C ATOM 444 CD1 PHE B 26 -4.504 -4.663 4.387 1.00 0.65 C ATOM 445 CD2 PHE B 26 -6.767 -3.976 4.697 1.00 0.73 C ATOM 446 CE1 PHE B 26 -4.086 -3.726 5.309 1.00 0.71 C ATOM 447 CE2 PHE B 26 -6.352 -3.035 5.621 1.00 0.81 C ATOM 448 CZ PHE B 26 -5.011 -2.911 5.928 1.00 0.76 C ATOM 0 H PHE B 26 -4.226 -5.759 1.845 1.00 0.48 H new ATOM 0 HA PHE B 26 -5.082 -7.397 3.961 1.00 0.54 H new ATOM 0 HB2 PHE B 26 -6.349 -5.355 2.076 1.00 0.55 H new ATOM 0 HB3 PHE B 26 -7.316 -6.143 3.308 1.00 0.55 H new ATOM 0 HD1 PHE B 26 -3.775 -5.298 3.905 1.00 0.65 H new ATOM 0 HD2 PHE B 26 -7.817 -4.068 4.462 1.00 0.73 H new ATOM 0 HE1 PHE B 26 -3.037 -3.631 5.546 1.00 0.71 H new ATOM 0 HE2 PHE B 26 -7.077 -2.396 6.103 1.00 0.81 H new ATOM 0 HZ PHE B 26 -4.687 -2.177 6.651 1.00 0.76 H new ATOM 458 N TYR B 27 -6.516 -8.113 1.082 1.00 0.47 N ATOM 459 CA TYR B 27 -7.275 -9.144 0.381 1.00 0.50 C ATOM 460 C TYR B 27 -6.368 -10.274 -0.105 1.00 0.46 C ATOM 461 O TYR B 27 -6.757 -11.442 -0.086 1.00 0.50 O ATOM 462 CB TYR B 27 -8.033 -8.526 -0.798 1.00 0.51 C ATOM 463 CG TYR B 27 -9.270 -7.744 -0.404 1.00 0.60 C ATOM 464 CD1 TYR B 27 -9.272 -6.901 0.701 1.00 0.62 C ATOM 465 CD2 TYR B 27 -10.440 -7.848 -1.148 1.00 0.71 C ATOM 466 CE1 TYR B 27 -10.400 -6.185 1.052 1.00 0.72 C ATOM 467 CE2 TYR B 27 -11.572 -7.135 -0.803 1.00 0.80 C ATOM 468 CZ TYR B 27 -11.547 -6.306 0.298 1.00 0.79 C ATOM 469 OH TYR B 27 -12.671 -5.591 0.644 1.00 0.90 O ATOM 0 H TYR B 27 -6.272 -7.308 0.505 1.00 0.47 H new ATOM 0 HA TYR B 27 -7.990 -9.572 1.083 1.00 0.50 H new ATOM 0 HB2 TYR B 27 -7.358 -7.865 -1.342 1.00 0.51 H new ATOM 0 HB3 TYR B 27 -8.324 -9.321 -1.485 1.00 0.51 H new ATOM 0 HD1 TYR B 27 -8.376 -6.804 1.296 1.00 0.62 H new ATOM 0 HD2 TYR B 27 -10.464 -8.497 -2.011 1.00 0.71 H new ATOM 0 HE1 TYR B 27 -10.383 -5.534 1.913 1.00 0.72 H new ATOM 0 HE2 TYR B 27 -12.472 -7.227 -1.393 1.00 0.80 H new ATOM 0 HH TYR B 27 -13.392 -5.788 0.010 1.00 0.90 H new ATOM 479 N LEU B 28 -5.158 -9.911 -0.537 1.00 0.43 N ATOM 480 CA LEU B 28 -4.172 -10.874 -1.032 1.00 0.43 C ATOM 481 C LEU B 28 -4.707 -11.694 -2.217 1.00 0.42 C ATOM 482 O LEU B 28 -4.927 -12.901 -2.104 1.00 0.39 O ATOM 483 CB LEU B 28 -3.719 -11.803 0.099 1.00 0.49 C ATOM 484 CG LEU B 28 -2.431 -12.570 -0.181 1.00 0.56 C ATOM 485 CD1 LEU B 28 -1.290 -11.597 -0.429 1.00 0.66 C ATOM 486 CD2 LEU B 28 -2.103 -13.502 0.975 1.00 0.65 C ATOM 0 H LEU B 28 -4.835 -8.944 -0.553 1.00 0.43 H new ATOM 0 HA LEU B 28 -3.315 -10.305 -1.392 1.00 0.43 H new ATOM 0 HB2 LEU B 28 -3.583 -11.211 1.004 1.00 0.49 H new ATOM 0 HB3 LEU B 28 -4.515 -12.519 0.303 1.00 0.49 H new ATOM 0 HG LEU B 28 -2.571 -13.177 -1.075 1.00 0.56 H new ATOM 0 HD11 LEU B 28 -0.374 -12.153 -0.628 1.00 0.66 H new ATOM 0 HD12 LEU B 28 -1.527 -10.969 -1.288 1.00 0.66 H new ATOM 0 HD13 LEU B 28 -1.149 -10.969 0.451 1.00 0.66 H new ATOM 0 HD21 LEU B 28 -1.181 -14.041 0.757 1.00 0.65 H new ATOM 0 HD22 LEU B 28 -1.976 -12.919 1.887 1.00 0.65 H new ATOM 0 HD23 LEU B 28 -2.917 -14.215 1.110 1.00 0.65 H new ATOM 498 N PRO B 29 -4.923 -11.046 -3.380 1.00 0.49 N ATOM 499 CA PRO B 29 -5.437 -11.721 -4.586 1.00 0.55 C ATOM 500 C PRO B 29 -4.419 -12.668 -5.243 1.00 0.55 C ATOM 501 O PRO B 29 -4.110 -12.539 -6.427 1.00 0.71 O ATOM 502 CB PRO B 29 -5.768 -10.557 -5.522 1.00 0.74 C ATOM 503 CG PRO B 29 -4.858 -9.458 -5.097 1.00 0.73 C ATOM 504 CD PRO B 29 -4.688 -9.608 -3.612 1.00 0.56 C ATOM 0 HA PRO B 29 -6.285 -12.364 -4.350 1.00 0.55 H new ATOM 0 HB2 PRO B 29 -5.601 -10.828 -6.565 1.00 0.74 H new ATOM 0 HB3 PRO B 29 -6.814 -10.262 -5.432 1.00 0.74 H new ATOM 0 HG2 PRO B 29 -3.898 -9.528 -5.608 1.00 0.73 H new ATOM 0 HG3 PRO B 29 -5.281 -8.484 -5.344 1.00 0.73 H new ATOM 0 HD2 PRO B 29 -3.691 -9.308 -3.290 1.00 0.56 H new ATOM 0 HD3 PRO B 29 -5.400 -8.992 -3.063 1.00 0.56 H new ATOM 512 N SER B 30 -3.904 -13.617 -4.469 1.00 0.43 N ATOM 513 CA SER B 30 -2.928 -14.584 -4.976 1.00 0.52 C ATOM 514 C SER B 30 -3.606 -15.700 -5.775 1.00 0.51 C ATOM 515 O SER B 30 -4.728 -16.105 -5.465 1.00 0.43 O ATOM 516 CB SER B 30 -2.125 -15.190 -3.819 1.00 0.52 C ATOM 517 OG SER B 30 -2.964 -15.892 -2.913 1.00 0.40 O ATOM 0 H SER B 30 -4.145 -13.740 -3.485 1.00 0.43 H new ATOM 0 HA SER B 30 -2.253 -14.049 -5.644 1.00 0.52 H new ATOM 0 HB2 SER B 30 -1.369 -15.868 -4.216 1.00 0.52 H new ATOM 0 HB3 SER B 30 -1.597 -14.398 -3.288 1.00 0.52 H new ATOM 0 HG SER B 30 -2.579 -15.852 -2.013 1.00 0.40 H new ATOM 523 N ASP B 31 -2.917 -16.195 -6.805 1.00 0.69 N ATOM 524 CA ASP B 31 -3.443 -17.269 -7.656 1.00 0.74 C ATOM 525 C ASP B 31 -3.449 -18.624 -6.929 1.00 0.63 C ATOM 526 O ASP B 31 -2.809 -19.582 -7.363 1.00 0.75 O ATOM 527 CB ASP B 31 -2.620 -17.367 -8.940 1.00 1.00 C ATOM 528 CG ASP B 31 -2.680 -16.096 -9.758 1.00 1.20 C ATOM 529 OD1 ASP B 31 -3.783 -15.742 -10.223 1.00 1.27 O ATOM 530 OD2 ASP B 31 -1.625 -15.448 -9.927 1.00 1.37 O ATOM 0 H ASP B 31 -1.988 -15.868 -7.073 1.00 0.69 H new ATOM 0 HA ASP B 31 -4.476 -17.022 -7.902 1.00 0.74 H new ATOM 0 HB2 ASP B 31 -1.582 -17.586 -8.688 1.00 1.00 H new ATOM 0 HB3 ASP B 31 -2.985 -18.200 -9.540 1.00 1.00 H new ATOM 535 N CYS B 32 -4.171 -18.687 -5.818 1.00 0.49 N ATOM 536 CA CYS B 32 -4.268 -19.902 -5.014 1.00 0.55 C ATOM 537 C CYS B 32 -5.527 -19.870 -4.146 1.00 0.61 C ATOM 538 O CYS B 32 -5.863 -18.838 -3.559 1.00 0.59 O ATOM 539 CB CYS B 32 -3.023 -20.056 -4.144 1.00 0.68 C ATOM 540 SG CYS B 32 -3.077 -21.459 -3.010 1.00 0.93 S ATOM 0 H CYS B 32 -4.705 -17.901 -5.448 1.00 0.49 H new ATOM 0 HA CYS B 32 -4.335 -20.760 -5.683 1.00 0.55 H new ATOM 0 HB2 CYS B 32 -2.152 -20.161 -4.792 1.00 0.68 H new ATOM 0 HB3 CYS B 32 -2.883 -19.142 -3.566 1.00 0.68 H new ATOM 0 HG CYS B 32 -2.781 -21.058 -1.809 1.00 0.93 H new ATOM 546 N GLY B 33 -6.242 -20.991 -4.096 1.00 0.80 N ATOM 547 CA GLY B 33 -7.479 -21.049 -3.331 1.00 1.01 C ATOM 548 C GLY B 33 -7.350 -21.624 -1.924 1.00 1.17 C ATOM 549 O GLY B 33 -8.170 -22.448 -1.521 1.00 1.42 O ATOM 0 H GLY B 33 -5.989 -21.858 -4.569 1.00 0.80 H new ATOM 0 HA2 GLY B 33 -7.889 -20.042 -3.258 1.00 1.01 H new ATOM 0 HA3 GLY B 33 -8.202 -21.648 -3.885 1.00 1.01 H new ATOM 553 N GLU B 34 -6.357 -21.182 -1.156 1.00 1.11 N ATOM 554 CA GLU B 34 -6.210 -21.672 0.218 1.00 1.34 C ATOM 555 C GLU B 34 -7.052 -20.813 1.168 1.00 1.47 C ATOM 556 O GLU B 34 -7.579 -21.303 2.167 1.00 1.96 O ATOM 557 CB GLU B 34 -4.741 -21.689 0.680 1.00 1.36 C ATOM 558 CG GLU B 34 -4.174 -20.322 1.038 1.00 1.31 C ATOM 559 CD GLU B 34 -3.840 -19.493 -0.176 1.00 1.10 C ATOM 560 OE1 GLU B 34 -2.811 -19.774 -0.819 1.00 1.09 O ATOM 561 OE2 GLU B 34 -4.626 -18.583 -0.509 1.00 1.04 O ATOM 0 H GLU B 34 -5.656 -20.502 -1.449 1.00 1.11 H new ATOM 0 HA GLU B 34 -6.565 -22.702 0.238 1.00 1.34 H new ATOM 0 HB2 GLU B 34 -4.654 -22.343 1.548 1.00 1.36 H new ATOM 0 HB3 GLU B 34 -4.130 -22.126 -0.110 1.00 1.36 H new ATOM 0 HG2 GLU B 34 -4.896 -19.784 1.653 1.00 1.31 H new ATOM 0 HG3 GLU B 34 -3.276 -20.453 1.642 1.00 1.31 H new ATOM 568 N LYS B 35 -7.159 -19.526 0.838 1.00 1.17 N ATOM 569 CA LYS B 35 -7.925 -18.567 1.636 1.00 1.26 C ATOM 570 C LYS B 35 -9.439 -18.762 1.461 1.00 1.38 C ATOM 571 O LYS B 35 -9.868 -19.110 0.337 1.00 1.37 O ATOM 572 CB LYS B 35 -7.533 -17.140 1.240 1.00 1.11 C ATOM 573 CG LYS B 35 -7.859 -16.799 -0.209 1.00 0.98 C ATOM 574 CD LYS B 35 -7.283 -15.453 -0.619 1.00 0.89 C ATOM 575 CE LYS B 35 -5.766 -15.492 -0.686 1.00 0.75 C ATOM 576 NZ LYS B 35 -5.279 -16.456 -1.710 1.00 0.60 N ATOM 577 OXT LYS B 35 -10.179 -18.555 2.446 1.00 1.54 O ATOM 0 H LYS B 35 -6.719 -19.119 0.013 1.00 1.17 H new ATOM 0 HA LYS B 35 -7.689 -18.738 2.686 1.00 1.26 H new ATOM 0 HB2 LYS B 35 -8.046 -16.436 1.895 1.00 1.11 H new ATOM 0 HB3 LYS B 35 -6.464 -17.007 1.404 1.00 1.11 H new ATOM 0 HG2 LYS B 35 -7.464 -17.577 -0.863 1.00 0.98 H new ATOM 0 HG3 LYS B 35 -8.940 -16.787 -0.345 1.00 0.98 H new ATOM 0 HD2 LYS B 35 -7.684 -15.166 -1.591 1.00 0.89 H new ATOM 0 HD3 LYS B 35 -7.597 -14.690 0.093 1.00 0.89 H new ATOM 0 HE2 LYS B 35 -5.387 -14.496 -0.916 1.00 0.75 H new ATOM 0 HE3 LYS B 35 -5.367 -15.767 0.290 1.00 0.75 H new ATOM 0 HZ1 LYS B 35 -4.485 -16.035 -2.233 1.00 0.60 H new ATOM 0 HZ2 LYS B 35 -4.962 -17.329 -1.242 1.00 0.60 H new ATOM 0 HZ3 LYS B 35 -6.050 -16.679 -2.372 1.00 0.60 H new TER 591 LYS B 35