USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 308 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: B 15 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: B 19 THR OG1 : rot 58:sc= 1.27 USER MOD Set 2.1: B 7 TYR OH : rot -147:sc= -0.278 USER MOD Set 2.2: B 10 ASN : amide:sc= 1.12 X(o=0.84,f=0.65) USER MOD Single : B 1 ARG N :NH3+ 171:sc= -0.035 (180deg=-0.211) USER MOD Single : B 3 LYS NZ :NH3+ -165:sc= -0.0372 (180deg=-0.34) USER MOD Single : B 8 THR OG1 : rot 180:sc= 0 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 30 SER OG : rot -84:sc= 1.09 USER MOD Single : B 32 CYS SG : rot -54:sc= -0.232 USER MOD Single : B 35 LYS NZ :NH3+ -154:sc= 1.86 (180deg=-0.621) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG B 1 -1.333 10.881 -18.956 1.00 1.50 N ATOM 2 CA ARG B 1 -2.011 12.091 -18.410 1.00 1.33 C ATOM 3 C ARG B 1 -2.190 13.180 -19.477 1.00 1.30 C ATOM 4 O ARG B 1 -1.952 14.360 -19.217 1.00 1.26 O ATOM 5 CB ARG B 1 -1.186 12.627 -17.233 1.00 1.36 C ATOM 6 CG ARG B 1 0.271 12.911 -17.577 1.00 1.51 C ATOM 7 CD ARG B 1 1.011 13.538 -16.405 1.00 1.57 C ATOM 8 NE ARG B 1 0.484 14.857 -16.063 1.00 1.45 N ATOM 9 CZ ARG B 1 0.934 15.592 -15.068 1.00 1.50 C ATOM 10 NH1 ARG B 1 1.909 15.157 -14.312 1.00 1.67 N ATOM 11 NH2 ARG B 1 0.409 16.765 -14.832 1.00 1.43 N ATOM 0 H1 ARG B 1 -1.095 10.235 -18.176 1.00 1.50 H new ATOM 0 H2 ARG B 1 -1.968 10.399 -19.624 1.00 1.50 H new ATOM 0 H3 ARG B 1 -0.462 11.164 -19.449 1.00 1.50 H new ATOM 0 HA ARG B 1 -3.009 11.809 -18.075 1.00 1.33 H new ATOM 0 HB2 ARG B 1 -1.648 13.544 -16.867 1.00 1.36 H new ATOM 0 HB3 ARG B 1 -1.222 11.904 -16.418 1.00 1.36 H new ATOM 0 HG2 ARG B 1 0.765 11.983 -17.865 1.00 1.51 H new ATOM 0 HG3 ARG B 1 0.319 13.578 -18.437 1.00 1.51 H new ATOM 0 HD2 ARG B 1 0.936 12.882 -15.537 1.00 1.57 H new ATOM 0 HD3 ARG B 1 2.070 13.624 -16.650 1.00 1.57 H new ATOM 0 HE ARG B 1 -0.278 15.231 -16.629 1.00 1.45 H new ATOM 0 HH11 ARG B 1 2.325 14.243 -14.492 1.00 1.67 H new ATOM 0 HH12 ARG B 1 2.253 15.732 -13.543 1.00 1.67 H new ATOM 0 HH21 ARG B 1 -0.350 17.112 -15.419 1.00 1.43 H new ATOM 0 HH22 ARG B 1 0.758 17.334 -14.061 1.00 1.43 H new ATOM 27 N ARG B 2 -2.624 12.786 -20.673 1.00 1.36 N ATOM 28 CA ARG B 2 -2.842 13.746 -21.755 1.00 1.41 C ATOM 29 C ARG B 2 -4.140 14.524 -21.540 1.00 1.28 C ATOM 30 O ARG B 2 -5.213 13.932 -21.435 1.00 1.23 O ATOM 31 CB ARG B 2 -2.878 13.031 -23.109 1.00 1.59 C ATOM 32 CG ARG B 2 -1.540 12.446 -23.529 1.00 1.77 C ATOM 33 CD ARG B 2 -0.496 13.537 -23.737 1.00 1.85 C ATOM 34 NE ARG B 2 0.793 13.001 -24.176 1.00 2.01 N ATOM 35 CZ ARG B 2 1.020 12.494 -25.371 1.00 2.18 C ATOM 36 NH1 ARG B 2 0.079 12.477 -26.279 1.00 2.23 N ATOM 37 NH2 ARG B 2 2.200 12.014 -25.660 1.00 2.33 N ATOM 0 H ARG B 2 -2.830 11.817 -20.917 1.00 1.36 H new ATOM 0 HA ARG B 2 -2.011 14.451 -21.751 1.00 1.41 H new ATOM 0 HB2 ARG B 2 -3.617 12.231 -23.067 1.00 1.59 H new ATOM 0 HB3 ARG B 2 -3.212 13.734 -23.872 1.00 1.59 H new ATOM 0 HG2 ARG B 2 -1.192 11.748 -22.768 1.00 1.77 H new ATOM 0 HG3 ARG B 2 -1.663 11.878 -24.451 1.00 1.77 H new ATOM 0 HD2 ARG B 2 -0.861 14.249 -24.477 1.00 1.85 H new ATOM 0 HD3 ARG B 2 -0.359 14.087 -22.806 1.00 1.85 H new ATOM 0 HE ARG B 2 1.568 13.021 -23.513 1.00 2.01 H new ATOM 0 HH11 ARG B 2 -0.842 12.859 -26.066 1.00 2.23 H new ATOM 0 HH12 ARG B 2 0.267 12.082 -27.200 1.00 2.23 H new ATOM 0 HH21 ARG B 2 2.943 12.032 -24.961 1.00 2.33 H new ATOM 0 HH22 ARG B 2 2.378 11.621 -26.584 1.00 2.33 H new ATOM 51 N LYS B 3 -4.024 15.852 -21.469 1.00 1.27 N ATOM 52 CA LYS B 3 -5.178 16.737 -21.255 1.00 1.20 C ATOM 53 C LYS B 3 -5.949 16.365 -19.980 1.00 1.01 C ATOM 54 O LYS B 3 -7.094 15.920 -20.040 1.00 1.00 O ATOM 55 CB LYS B 3 -6.120 16.707 -22.467 1.00 1.33 C ATOM 56 CG LYS B 3 -5.479 17.182 -23.763 1.00 1.54 C ATOM 57 CD LYS B 3 -5.108 18.658 -23.705 1.00 1.58 C ATOM 58 CE LYS B 3 -6.341 19.544 -23.586 1.00 1.60 C ATOM 59 NZ LYS B 3 -7.272 19.362 -24.733 1.00 1.78 N ATOM 0 H LYS B 3 -3.135 16.344 -21.557 1.00 1.27 H new ATOM 0 HA LYS B 3 -4.791 17.749 -21.132 1.00 1.20 H new ATOM 0 HB2 LYS B 3 -6.484 15.689 -22.606 1.00 1.33 H new ATOM 0 HB3 LYS B 3 -6.989 17.330 -22.254 1.00 1.33 H new ATOM 0 HG2 LYS B 3 -4.586 16.591 -23.964 1.00 1.54 H new ATOM 0 HG3 LYS B 3 -6.167 17.013 -24.592 1.00 1.54 H new ATOM 0 HD2 LYS B 3 -4.449 18.835 -22.855 1.00 1.58 H new ATOM 0 HD3 LYS B 3 -4.550 18.929 -24.602 1.00 1.58 H new ATOM 0 HE2 LYS B 3 -6.862 19.316 -22.656 1.00 1.60 H new ATOM 0 HE3 LYS B 3 -6.033 20.588 -23.531 1.00 1.60 H new ATOM 0 HZ1 LYS B 3 -7.956 20.145 -24.752 1.00 1.78 H new ATOM 0 HZ2 LYS B 3 -6.731 19.353 -25.621 1.00 1.78 H new ATOM 0 HZ3 LYS B 3 -7.780 18.461 -24.628 1.00 1.78 H new ATOM 73 N PRO B 4 -5.330 16.548 -18.802 1.00 0.92 N ATOM 74 CA PRO B 4 -5.965 16.226 -17.522 1.00 0.81 C ATOM 75 C PRO B 4 -6.953 17.299 -17.046 1.00 0.76 C ATOM 76 O PRO B 4 -6.932 17.706 -15.887 1.00 0.73 O ATOM 77 CB PRO B 4 -4.775 16.113 -16.568 1.00 0.87 C ATOM 78 CG PRO B 4 -3.722 17.004 -17.142 1.00 0.98 C ATOM 79 CD PRO B 4 -3.973 17.092 -18.628 1.00 0.99 C ATOM 0 HA PRO B 4 -6.572 15.323 -17.586 1.00 0.81 H new ATOM 0 HB2 PRO B 4 -5.048 16.426 -15.560 1.00 0.87 H new ATOM 0 HB3 PRO B 4 -4.424 15.084 -16.498 1.00 0.87 H new ATOM 0 HG2 PRO B 4 -3.764 17.993 -16.686 1.00 0.98 H new ATOM 0 HG3 PRO B 4 -2.728 16.603 -16.943 1.00 0.98 H new ATOM 0 HD2 PRO B 4 -3.909 18.121 -18.982 1.00 0.99 H new ATOM 0 HD3 PRO B 4 -3.238 16.515 -19.190 1.00 0.99 H new ATOM 87 N LEU B 5 -7.827 17.742 -17.944 1.00 0.82 N ATOM 88 CA LEU B 5 -8.830 18.758 -17.614 1.00 0.86 C ATOM 89 C LEU B 5 -10.070 18.129 -16.967 1.00 0.84 C ATOM 90 O LEU B 5 -11.198 18.360 -17.400 1.00 0.96 O ATOM 91 CB LEU B 5 -9.235 19.553 -18.864 1.00 1.03 C ATOM 92 CG LEU B 5 -8.243 20.631 -19.326 1.00 1.13 C ATOM 93 CD1 LEU B 5 -7.924 21.589 -18.187 1.00 1.14 C ATOM 94 CD2 LEU B 5 -6.967 20.008 -19.877 1.00 1.14 C ATOM 0 H LEU B 5 -7.864 17.415 -18.909 1.00 0.82 H new ATOM 0 HA LEU B 5 -8.378 19.441 -16.895 1.00 0.86 H new ATOM 0 HB2 LEU B 5 -9.386 18.851 -19.684 1.00 1.03 H new ATOM 0 HB3 LEU B 5 -10.196 20.030 -18.672 1.00 1.03 H new ATOM 0 HG LEU B 5 -8.713 21.195 -20.131 1.00 1.13 H new ATOM 0 HD11 LEU B 5 -7.220 22.345 -18.534 1.00 1.14 H new ATOM 0 HD12 LEU B 5 -8.841 22.074 -17.852 1.00 1.14 H new ATOM 0 HD13 LEU B 5 -7.483 21.035 -17.359 1.00 1.14 H new ATOM 0 HD21 LEU B 5 -6.285 20.797 -20.196 1.00 1.14 H new ATOM 0 HD22 LEU B 5 -6.491 19.408 -19.102 1.00 1.14 H new ATOM 0 HD23 LEU B 5 -7.211 19.373 -20.729 1.00 1.14 H new ATOM 106 N PHE B 6 -9.850 17.327 -15.931 1.00 0.74 N ATOM 107 CA PHE B 6 -10.946 16.656 -15.233 1.00 0.79 C ATOM 108 C PHE B 6 -10.638 16.455 -13.745 1.00 0.67 C ATOM 109 O PHE B 6 -11.023 15.450 -13.147 1.00 0.69 O ATOM 110 CB PHE B 6 -11.251 15.309 -15.907 1.00 0.88 C ATOM 111 CG PHE B 6 -10.027 14.512 -16.290 1.00 0.84 C ATOM 112 CD1 PHE B 6 -9.088 14.135 -15.340 1.00 0.74 C ATOM 113 CD2 PHE B 6 -9.823 14.138 -17.609 1.00 0.98 C ATOM 114 CE1 PHE B 6 -7.973 13.402 -15.699 1.00 0.81 C ATOM 115 CE2 PHE B 6 -8.709 13.405 -17.973 1.00 1.03 C ATOM 116 CZ PHE B 6 -7.783 13.037 -17.018 1.00 0.95 C ATOM 0 H PHE B 6 -8.924 17.124 -15.554 1.00 0.74 H new ATOM 0 HA PHE B 6 -11.825 17.297 -15.297 1.00 0.79 H new ATOM 0 HB2 PHE B 6 -11.864 14.710 -15.233 1.00 0.88 H new ATOM 0 HB3 PHE B 6 -11.846 15.491 -16.802 1.00 0.88 H new ATOM 0 HD1 PHE B 6 -9.231 14.418 -14.308 1.00 0.74 H new ATOM 0 HD2 PHE B 6 -10.543 14.423 -18.362 1.00 0.98 H new ATOM 0 HE1 PHE B 6 -7.251 13.115 -14.949 1.00 0.81 H new ATOM 0 HE2 PHE B 6 -8.563 13.120 -19.005 1.00 1.03 H new ATOM 0 HZ PHE B 6 -6.912 12.465 -17.301 1.00 0.95 H new ATOM 126 N TYR B 7 -9.955 17.426 -13.148 1.00 0.58 N ATOM 127 CA TYR B 7 -9.614 17.356 -11.729 1.00 0.53 C ATOM 128 C TYR B 7 -10.832 17.659 -10.852 1.00 0.64 C ATOM 129 O TYR B 7 -11.659 18.509 -11.186 1.00 0.77 O ATOM 130 CB TYR B 7 -8.480 18.327 -11.398 1.00 0.51 C ATOM 131 CG TYR B 7 -7.991 18.218 -9.968 1.00 0.51 C ATOM 132 CD1 TYR B 7 -7.552 17.002 -9.453 1.00 0.51 C ATOM 133 CD2 TYR B 7 -7.973 19.328 -9.136 1.00 0.58 C ATOM 134 CE1 TYR B 7 -7.108 16.900 -8.147 1.00 0.59 C ATOM 135 CE2 TYR B 7 -7.529 19.234 -7.829 1.00 0.66 C ATOM 136 CZ TYR B 7 -7.098 18.018 -7.340 1.00 0.66 C ATOM 137 OH TYR B 7 -6.654 17.920 -6.040 1.00 0.77 O ATOM 0 H TYR B 7 -9.627 18.268 -13.621 1.00 0.58 H new ATOM 0 HA TYR B 7 -9.282 16.339 -11.519 1.00 0.53 H new ATOM 0 HB2 TYR B 7 -7.645 18.143 -12.074 1.00 0.51 H new ATOM 0 HB3 TYR B 7 -8.820 19.346 -11.581 1.00 0.51 H new ATOM 0 HD1 TYR B 7 -7.558 16.125 -10.083 1.00 0.51 H new ATOM 0 HD2 TYR B 7 -8.311 20.281 -9.515 1.00 0.58 H new ATOM 0 HE1 TYR B 7 -6.771 15.949 -7.761 1.00 0.59 H new ATOM 0 HE2 TYR B 7 -7.520 20.108 -7.195 1.00 0.66 H new ATOM 0 HH TYR B 7 -7.149 18.551 -5.477 1.00 0.77 H new ATOM 147 N THR B 8 -10.935 16.956 -9.728 1.00 0.65 N ATOM 148 CA THR B 8 -12.052 17.147 -8.802 1.00 0.81 C ATOM 149 C THR B 8 -11.754 16.572 -7.414 1.00 0.81 C ATOM 150 O THR B 8 -11.884 17.267 -6.405 1.00 0.91 O ATOM 151 CB THR B 8 -13.352 16.519 -9.358 1.00 0.93 C ATOM 152 OG1 THR B 8 -14.336 16.405 -8.320 1.00 1.07 O ATOM 153 CG2 THR B 8 -13.081 15.152 -9.975 1.00 0.86 C ATOM 0 H THR B 8 -10.261 16.249 -9.435 1.00 0.65 H new ATOM 0 HA THR B 8 -12.191 18.223 -8.701 1.00 0.81 H new ATOM 0 HB THR B 8 -13.735 17.176 -10.139 1.00 0.93 H new ATOM 0 HG1 THR B 8 -15.153 16.008 -8.686 1.00 1.07 H new ATOM 0 HG21 THR B 8 -14.012 14.734 -10.358 1.00 0.86 H new ATOM 0 HG22 THR B 8 -12.368 15.257 -10.792 1.00 0.86 H new ATOM 0 HG23 THR B 8 -12.669 14.486 -9.217 1.00 0.86 H new ATOM 161 N ILE B 9 -11.351 15.307 -7.362 1.00 0.75 N ATOM 162 CA ILE B 9 -11.038 14.658 -6.089 1.00 0.83 C ATOM 163 C ILE B 9 -9.629 15.024 -5.614 1.00 0.81 C ATOM 164 O ILE B 9 -8.636 14.683 -6.257 1.00 0.76 O ATOM 165 CB ILE B 9 -11.155 13.122 -6.192 1.00 0.89 C ATOM 166 CG1 ILE B 9 -12.535 12.727 -6.730 1.00 0.93 C ATOM 167 CG2 ILE B 9 -10.912 12.482 -4.831 1.00 1.05 C ATOM 168 CD1 ILE B 9 -12.691 11.241 -6.974 1.00 1.02 C ATOM 0 H ILE B 9 -11.233 14.711 -8.181 1.00 0.75 H new ATOM 0 HA ILE B 9 -11.767 15.019 -5.364 1.00 0.83 H new ATOM 0 HB ILE B 9 -10.397 12.760 -6.887 1.00 0.89 H new ATOM 0 HG12 ILE B 9 -13.298 13.052 -6.022 1.00 0.93 H new ATOM 0 HG13 ILE B 9 -12.718 13.260 -7.663 1.00 0.93 H new ATOM 0 HG21 ILE B 9 -10.997 11.399 -4.918 1.00 1.05 H new ATOM 0 HG22 ILE B 9 -9.913 12.740 -4.481 1.00 1.05 H new ATOM 0 HG23 ILE B 9 -11.652 12.848 -4.119 1.00 1.05 H new ATOM 0 HD11 ILE B 9 -13.692 11.038 -7.354 1.00 1.02 H new ATOM 0 HD12 ILE B 9 -11.952 10.913 -7.705 1.00 1.02 H new ATOM 0 HD13 ILE B 9 -12.541 10.701 -6.039 1.00 1.02 H new ATOM 180 N ASN B 10 -9.549 15.718 -4.483 1.00 0.88 N ATOM 181 CA ASN B 10 -8.262 16.124 -3.928 1.00 0.89 C ATOM 182 C ASN B 10 -7.511 14.940 -3.321 1.00 0.94 C ATOM 183 O ASN B 10 -8.087 14.136 -2.586 1.00 1.00 O ATOM 184 CB ASN B 10 -8.459 17.221 -2.882 1.00 0.97 C ATOM 185 CG ASN B 10 -8.993 18.496 -3.497 1.00 0.94 C ATOM 186 OD1 ASN B 10 -8.387 19.063 -4.402 1.00 0.88 O ATOM 187 ND2 ASN B 10 -10.128 18.961 -3.012 1.00 1.01 N ATOM 0 H ASN B 10 -10.357 16.010 -3.934 1.00 0.88 H new ATOM 0 HA ASN B 10 -7.657 16.515 -4.746 1.00 0.89 H new ATOM 0 HB2 ASN B 10 -9.149 16.871 -2.114 1.00 0.97 H new ATOM 0 HB3 ASN B 10 -7.510 17.426 -2.387 1.00 0.97 H new ATOM 0 HD21 ASN B 10 -10.530 19.819 -3.389 1.00 1.01 H new ATOM 0 HD22 ASN B 10 -10.603 18.463 -2.260 1.00 1.01 H new ATOM 194 N LEU B 11 -6.219 14.846 -3.646 1.00 0.94 N ATOM 195 CA LEU B 11 -5.353 13.766 -3.153 1.00 0.99 C ATOM 196 C LEU B 11 -5.871 12.386 -3.579 1.00 1.00 C ATOM 197 O LEU B 11 -5.787 11.414 -2.826 1.00 0.99 O ATOM 198 CB LEU B 11 -5.221 13.832 -1.627 1.00 1.06 C ATOM 199 CG LEU B 11 -4.582 15.112 -1.084 1.00 1.08 C ATOM 200 CD1 LEU B 11 -4.566 15.093 0.437 1.00 1.17 C ATOM 201 CD2 LEU B 11 -3.171 15.279 -1.631 1.00 1.10 C ATOM 0 H LEU B 11 -5.743 15.512 -4.255 1.00 0.94 H new ATOM 0 HA LEU B 11 -4.369 13.908 -3.600 1.00 0.99 H new ATOM 0 HB2 LEU B 11 -6.213 13.725 -1.187 1.00 1.06 H new ATOM 0 HB3 LEU B 11 -4.630 12.979 -1.292 1.00 1.06 H new ATOM 0 HG LEU B 11 -5.180 15.962 -1.413 1.00 1.08 H new ATOM 0 HD11 LEU B 11 -4.108 16.010 0.808 1.00 1.17 H new ATOM 0 HD12 LEU B 11 -5.587 15.020 0.811 1.00 1.17 H new ATOM 0 HD13 LEU B 11 -3.991 14.235 0.784 1.00 1.17 H new ATOM 0 HD21 LEU B 11 -2.733 16.195 -1.234 1.00 1.10 H new ATOM 0 HD22 LEU B 11 -2.562 14.426 -1.332 1.00 1.10 H new ATOM 0 HD23 LEU B 11 -3.207 15.336 -2.719 1.00 1.10 H new ATOM 213 N ILE B 12 -6.401 12.310 -4.797 1.00 1.02 N ATOM 214 CA ILE B 12 -6.934 11.059 -5.332 1.00 1.03 C ATOM 215 C ILE B 12 -5.819 10.035 -5.596 1.00 1.03 C ATOM 216 O ILE B 12 -5.986 8.848 -5.317 1.00 1.00 O ATOM 217 CB ILE B 12 -7.754 11.304 -6.627 1.00 1.12 C ATOM 218 CG1 ILE B 12 -8.291 9.984 -7.193 1.00 1.18 C ATOM 219 CG2 ILE B 12 -6.925 12.037 -7.674 1.00 1.18 C ATOM 220 CD1 ILE B 12 -9.277 9.286 -6.279 1.00 1.17 C ATOM 0 H ILE B 12 -6.473 13.103 -5.435 1.00 1.02 H new ATOM 0 HA ILE B 12 -7.600 10.647 -4.574 1.00 1.03 H new ATOM 0 HB ILE B 12 -8.603 11.936 -6.366 1.00 1.12 H new ATOM 0 HG12 ILE B 12 -8.773 10.179 -8.151 1.00 1.18 H new ATOM 0 HG13 ILE B 12 -7.453 9.315 -7.388 1.00 1.18 H new ATOM 0 HG21 ILE B 12 -7.526 12.194 -8.569 1.00 1.18 H new ATOM 0 HG22 ILE B 12 -6.607 13.001 -7.277 1.00 1.18 H new ATOM 0 HG23 ILE B 12 -6.048 11.441 -7.926 1.00 1.18 H new ATOM 0 HD11 ILE B 12 -9.613 8.360 -6.746 1.00 1.17 H new ATOM 0 HD12 ILE B 12 -8.794 9.059 -5.329 1.00 1.17 H new ATOM 0 HD13 ILE B 12 -10.134 9.936 -6.104 1.00 1.17 H new ATOM 232 N ILE B 13 -4.685 10.502 -6.126 1.00 1.09 N ATOM 233 CA ILE B 13 -3.547 9.626 -6.421 1.00 1.11 C ATOM 234 C ILE B 13 -3.069 8.870 -5.168 1.00 1.01 C ATOM 235 O ILE B 13 -3.120 7.641 -5.135 1.00 0.97 O ATOM 236 CB ILE B 13 -2.374 10.419 -7.043 1.00 1.21 C ATOM 237 CG1 ILE B 13 -2.815 11.073 -8.356 1.00 1.31 C ATOM 238 CG2 ILE B 13 -1.174 9.510 -7.269 1.00 1.24 C ATOM 239 CD1 ILE B 13 -1.756 11.958 -8.982 1.00 1.44 C ATOM 0 H ILE B 13 -4.530 11.483 -6.360 1.00 1.09 H new ATOM 0 HA ILE B 13 -3.894 8.892 -7.148 1.00 1.11 H new ATOM 0 HB ILE B 13 -2.077 11.205 -6.349 1.00 1.21 H new ATOM 0 HG12 ILE B 13 -3.090 10.293 -9.066 1.00 1.31 H new ATOM 0 HG13 ILE B 13 -3.710 11.667 -8.173 1.00 1.31 H new ATOM 0 HG21 ILE B 13 -0.359 10.086 -7.707 1.00 1.24 H new ATOM 0 HG22 ILE B 13 -0.851 9.090 -6.316 1.00 1.24 H new ATOM 0 HG23 ILE B 13 -1.452 8.702 -7.946 1.00 1.24 H new ATOM 0 HD11 ILE B 13 -2.140 12.386 -9.908 1.00 1.44 H new ATOM 0 HD12 ILE B 13 -1.498 12.760 -8.291 1.00 1.44 H new ATOM 0 HD13 ILE B 13 -0.867 11.365 -9.198 1.00 1.44 H new ATOM 251 N PRO B 14 -2.616 9.574 -4.103 1.00 0.99 N ATOM 252 CA PRO B 14 -2.168 8.913 -2.872 1.00 0.92 C ATOM 253 C PRO B 14 -3.247 7.991 -2.294 1.00 0.82 C ATOM 254 O PRO B 14 -2.949 6.890 -1.834 1.00 0.78 O ATOM 255 CB PRO B 14 -1.877 10.073 -1.908 1.00 0.94 C ATOM 256 CG PRO B 14 -2.524 11.271 -2.518 1.00 1.00 C ATOM 257 CD PRO B 14 -2.509 11.038 -4.000 1.00 1.05 C ATOM 0 HA PRO B 14 -1.302 8.275 -3.047 1.00 0.92 H new ATOM 0 HB2 PRO B 14 -2.282 9.870 -0.917 1.00 0.94 H new ATOM 0 HB3 PRO B 14 -0.804 10.224 -1.789 1.00 0.94 H new ATOM 0 HG2 PRO B 14 -3.544 11.393 -2.152 1.00 1.00 H new ATOM 0 HG3 PRO B 14 -1.982 12.181 -2.260 1.00 1.00 H new ATOM 0 HD2 PRO B 14 -3.340 11.540 -4.496 1.00 1.05 H new ATOM 0 HD3 PRO B 14 -1.592 11.409 -4.458 1.00 1.05 H new ATOM 265 N CYS B 15 -4.501 8.447 -2.340 1.00 0.81 N ATOM 266 CA CYS B 15 -5.630 7.665 -1.833 1.00 0.75 C ATOM 267 C CYS B 15 -5.796 6.345 -2.590 1.00 0.76 C ATOM 268 O CYS B 15 -5.842 5.278 -1.978 1.00 0.70 O ATOM 269 CB CYS B 15 -6.928 8.471 -1.922 1.00 0.79 C ATOM 270 SG CYS B 15 -8.393 7.571 -1.362 1.00 0.79 S ATOM 0 H CYS B 15 -4.760 9.356 -2.724 1.00 0.81 H new ATOM 0 HA CYS B 15 -5.415 7.435 -0.790 1.00 0.75 H new ATOM 0 HB2 CYS B 15 -6.822 9.378 -1.327 1.00 0.79 H new ATOM 0 HB3 CYS B 15 -7.079 8.784 -2.955 1.00 0.79 H new ATOM 0 HG CYS B 15 -9.440 8.334 -1.473 1.00 0.79 H new ATOM 276 N VAL B 16 -5.880 6.407 -3.922 1.00 0.85 N ATOM 277 CA VAL B 16 -6.037 5.188 -4.716 1.00 0.88 C ATOM 278 C VAL B 16 -4.809 4.278 -4.568 1.00 0.84 C ATOM 279 O VAL B 16 -4.945 3.058 -4.478 1.00 0.81 O ATOM 280 CB VAL B 16 -6.333 5.483 -6.209 1.00 1.00 C ATOM 281 CG1 VAL B 16 -5.161 6.158 -6.894 1.00 1.07 C ATOM 282 CG2 VAL B 16 -6.719 4.206 -6.942 1.00 1.05 C ATOM 0 H VAL B 16 -5.843 7.271 -4.463 1.00 0.85 H new ATOM 0 HA VAL B 16 -6.908 4.664 -4.322 1.00 0.88 H new ATOM 0 HB VAL B 16 -7.175 6.175 -6.244 1.00 1.00 H new ATOM 0 HG11 VAL B 16 -5.410 6.347 -7.938 1.00 1.07 H new ATOM 0 HG12 VAL B 16 -4.943 7.103 -6.396 1.00 1.07 H new ATOM 0 HG13 VAL B 16 -4.286 5.510 -6.841 1.00 1.07 H new ATOM 0 HG21 VAL B 16 -6.923 4.434 -7.988 1.00 1.05 H new ATOM 0 HG22 VAL B 16 -5.900 3.489 -6.880 1.00 1.05 H new ATOM 0 HG23 VAL B 16 -7.611 3.779 -6.484 1.00 1.05 H new ATOM 292 N LEU B 17 -3.615 4.875 -4.511 1.00 0.86 N ATOM 293 CA LEU B 17 -2.382 4.110 -4.343 1.00 0.85 C ATOM 294 C LEU B 17 -2.382 3.343 -3.016 1.00 0.75 C ATOM 295 O LEU B 17 -2.201 2.125 -3.005 1.00 0.72 O ATOM 296 CB LEU B 17 -1.166 5.035 -4.413 1.00 0.93 C ATOM 297 CG LEU B 17 -0.522 5.176 -5.796 1.00 1.06 C ATOM 298 CD1 LEU B 17 -1.560 5.524 -6.854 1.00 1.12 C ATOM 299 CD2 LEU B 17 0.569 6.233 -5.757 1.00 1.15 C ATOM 0 H LEU B 17 -3.479 5.884 -4.579 1.00 0.86 H new ATOM 0 HA LEU B 17 -2.325 3.386 -5.156 1.00 0.85 H new ATOM 0 HB2 LEU B 17 -1.464 6.025 -4.068 1.00 0.93 H new ATOM 0 HB3 LEU B 17 -0.412 4.668 -3.716 1.00 0.93 H new ATOM 0 HG LEU B 17 -0.079 4.217 -6.065 1.00 1.06 H new ATOM 0 HD11 LEU B 17 -1.073 5.617 -7.825 1.00 1.12 H new ATOM 0 HD12 LEU B 17 -2.312 4.736 -6.900 1.00 1.12 H new ATOM 0 HD13 LEU B 17 -2.040 6.468 -6.596 1.00 1.12 H new ATOM 0 HD21 LEU B 17 1.021 6.326 -6.745 1.00 1.15 H new ATOM 0 HD22 LEU B 17 0.138 7.190 -5.464 1.00 1.15 H new ATOM 0 HD23 LEU B 17 1.332 5.942 -5.035 1.00 1.15 H new ATOM 311 N ILE B 18 -2.603 4.049 -1.900 1.00 0.70 N ATOM 312 CA ILE B 18 -2.632 3.394 -0.591 1.00 0.63 C ATOM 313 C ILE B 18 -3.787 2.394 -0.507 1.00 0.57 C ATOM 314 O ILE B 18 -3.642 1.327 0.088 1.00 0.54 O ATOM 315 CB ILE B 18 -2.668 4.399 0.592 1.00 0.63 C ATOM 316 CG1 ILE B 18 -3.938 5.249 0.595 1.00 0.61 C ATOM 317 CG2 ILE B 18 -1.436 5.291 0.562 1.00 0.71 C ATOM 318 CD1 ILE B 18 -5.067 4.634 1.387 1.00 0.59 C ATOM 0 H ILE B 18 -2.762 5.056 -1.878 1.00 0.70 H new ATOM 0 HA ILE B 18 -1.693 2.848 -0.495 1.00 0.63 H new ATOM 0 HB ILE B 18 -2.670 3.815 1.512 1.00 0.63 H new ATOM 0 HG12 ILE B 18 -3.708 6.232 1.007 1.00 0.61 H new ATOM 0 HG13 ILE B 18 -4.266 5.403 -0.433 1.00 0.61 H new ATOM 0 HG21 ILE B 18 -1.473 5.991 1.397 1.00 0.71 H new ATOM 0 HG22 ILE B 18 -0.540 4.676 0.644 1.00 0.71 H new ATOM 0 HG23 ILE B 18 -1.411 5.846 -0.376 1.00 0.71 H new ATOM 0 HD11 ILE B 18 -5.938 5.289 1.348 1.00 0.59 H new ATOM 0 HD12 ILE B 18 -5.323 3.664 0.962 1.00 0.59 H new ATOM 0 HD13 ILE B 18 -4.756 4.505 2.424 1.00 0.59 H new ATOM 330 N THR B 19 -4.920 2.722 -1.135 1.00 0.62 N ATOM 331 CA THR B 19 -6.073 1.817 -1.147 1.00 0.63 C ATOM 332 C THR B 19 -5.719 0.536 -1.901 1.00 0.64 C ATOM 333 O THR B 19 -5.989 -0.569 -1.431 1.00 0.61 O ATOM 334 CB THR B 19 -7.314 2.467 -1.800 1.00 0.73 C ATOM 335 OG1 THR B 19 -7.666 3.668 -1.104 1.00 0.74 O ATOM 336 CG2 THR B 19 -8.501 1.514 -1.792 1.00 0.80 C ATOM 0 H THR B 19 -5.063 3.598 -1.637 1.00 0.62 H new ATOM 0 HA THR B 19 -6.319 1.589 -0.110 1.00 0.63 H new ATOM 0 HB THR B 19 -7.062 2.702 -2.834 1.00 0.73 H new ATOM 0 HG1 THR B 19 -6.904 4.285 -1.110 1.00 0.74 H new ATOM 0 HG21 THR B 19 -9.359 1.998 -2.258 1.00 0.80 H new ATOM 0 HG22 THR B 19 -8.247 0.612 -2.349 1.00 0.80 H new ATOM 0 HG23 THR B 19 -8.748 1.249 -0.764 1.00 0.80 H new ATOM 344 N SER B 20 -5.085 0.701 -3.066 1.00 0.69 N ATOM 345 CA SER B 20 -4.662 -0.437 -3.884 1.00 0.72 C ATOM 346 C SER B 20 -3.685 -1.319 -3.110 1.00 0.63 C ATOM 347 O SER B 20 -3.896 -2.525 -2.990 1.00 0.61 O ATOM 348 CB SER B 20 -4.008 0.047 -5.182 1.00 0.85 C ATOM 349 OG SER B 20 -3.583 -1.045 -5.982 1.00 0.92 O ATOM 0 H SER B 20 -4.854 1.612 -3.463 1.00 0.69 H new ATOM 0 HA SER B 20 -5.547 -1.023 -4.132 1.00 0.72 H new ATOM 0 HB2 SER B 20 -4.715 0.658 -5.743 1.00 0.85 H new ATOM 0 HB3 SER B 20 -3.154 0.683 -4.947 1.00 0.85 H new ATOM 0 HG SER B 20 -3.171 -0.707 -6.804 1.00 0.92 H new ATOM 355 N LEU B 21 -2.628 -0.710 -2.564 1.00 0.61 N ATOM 356 CA LEU B 21 -1.639 -1.450 -1.783 1.00 0.59 C ATOM 357 C LEU B 21 -2.304 -2.175 -0.610 1.00 0.51 C ATOM 358 O LEU B 21 -2.028 -3.354 -0.357 1.00 0.50 O ATOM 359 CB LEU B 21 -0.563 -0.497 -1.267 1.00 0.65 C ATOM 360 CG LEU B 21 0.090 0.369 -2.342 1.00 0.76 C ATOM 361 CD1 LEU B 21 1.109 1.309 -1.724 1.00 0.86 C ATOM 362 CD2 LEU B 21 0.731 -0.499 -3.413 1.00 0.86 C ATOM 0 H LEU B 21 -2.438 0.289 -2.649 1.00 0.61 H new ATOM 0 HA LEU B 21 -1.177 -2.196 -2.430 1.00 0.59 H new ATOM 0 HB2 LEU B 21 -1.005 0.155 -0.513 1.00 0.65 H new ATOM 0 HB3 LEU B 21 0.212 -1.080 -0.769 1.00 0.65 H new ATOM 0 HG LEU B 21 -0.684 0.973 -2.815 1.00 0.76 H new ATOM 0 HD11 LEU B 21 1.564 1.918 -2.506 1.00 0.86 H new ATOM 0 HD12 LEU B 21 0.614 1.957 -1.001 1.00 0.86 H new ATOM 0 HD13 LEU B 21 1.882 0.728 -1.221 1.00 0.86 H new ATOM 0 HD21 LEU B 21 1.191 0.137 -4.170 1.00 0.86 H new ATOM 0 HD22 LEU B 21 1.493 -1.133 -2.960 1.00 0.86 H new ATOM 0 HD23 LEU B 21 -0.031 -1.124 -3.879 1.00 0.86 H new ATOM 374 N ALA B 22 -3.199 -1.471 0.092 1.00 0.50 N ATOM 375 CA ALA B 22 -3.909 -2.061 1.219 1.00 0.51 C ATOM 376 C ALA B 22 -4.683 -3.292 0.781 1.00 0.51 C ATOM 377 O ALA B 22 -4.439 -4.366 1.286 1.00 0.52 O ATOM 378 CB ALA B 22 -4.844 -1.062 1.881 1.00 0.55 C ATOM 0 H ALA B 22 -3.444 -0.500 -0.103 1.00 0.50 H new ATOM 0 HA ALA B 22 -3.161 -2.356 1.954 1.00 0.51 H new ATOM 0 HB1 ALA B 22 -5.355 -1.540 2.717 1.00 0.55 H new ATOM 0 HB2 ALA B 22 -4.268 -0.212 2.246 1.00 0.55 H new ATOM 0 HB3 ALA B 22 -5.580 -0.717 1.155 1.00 0.55 H new ATOM 384 N ILE B 23 -5.588 -3.140 -0.180 1.00 0.56 N ATOM 385 CA ILE B 23 -6.367 -4.283 -0.685 1.00 0.63 C ATOM 386 C ILE B 23 -5.444 -5.419 -1.151 1.00 0.56 C ATOM 387 O ILE B 23 -5.716 -6.586 -0.884 1.00 0.57 O ATOM 388 CB ILE B 23 -7.298 -3.864 -1.847 1.00 0.75 C ATOM 389 CG1 ILE B 23 -8.243 -2.741 -1.401 1.00 0.83 C ATOM 390 CG2 ILE B 23 -8.096 -5.053 -2.363 1.00 0.86 C ATOM 391 CD1 ILE B 23 -9.103 -3.099 -0.206 1.00 0.92 C ATOM 0 H ILE B 23 -5.805 -2.249 -0.626 1.00 0.56 H new ATOM 0 HA ILE B 23 -6.981 -4.640 0.142 1.00 0.63 H new ATOM 0 HB ILE B 23 -6.675 -3.494 -2.661 1.00 0.75 H new ATOM 0 HG12 ILE B 23 -7.652 -1.857 -1.159 1.00 0.83 H new ATOM 0 HG13 ILE B 23 -8.891 -2.473 -2.235 1.00 0.83 H new ATOM 0 HG21 ILE B 23 -8.742 -4.731 -3.179 1.00 0.86 H new ATOM 0 HG22 ILE B 23 -7.412 -5.821 -2.723 1.00 0.86 H new ATOM 0 HG23 ILE B 23 -8.706 -5.460 -1.556 1.00 0.86 H new ATOM 0 HD11 ILE B 23 -9.743 -2.254 0.048 1.00 0.92 H new ATOM 0 HD12 ILE B 23 -9.722 -3.963 -0.449 1.00 0.92 H new ATOM 0 HD13 ILE B 23 -8.464 -3.338 0.644 1.00 0.92 H new ATOM 403 N LEU B 24 -4.340 -5.078 -1.819 1.00 0.53 N ATOM 404 CA LEU B 24 -3.387 -6.094 -2.275 1.00 0.51 C ATOM 405 C LEU B 24 -2.841 -6.907 -1.093 1.00 0.46 C ATOM 406 O LEU B 24 -2.760 -8.130 -1.161 1.00 0.48 O ATOM 407 CB LEU B 24 -2.230 -5.451 -3.044 1.00 0.57 C ATOM 408 CG LEU B 24 -2.607 -4.846 -4.399 1.00 0.69 C ATOM 409 CD1 LEU B 24 -1.398 -4.184 -5.039 1.00 0.80 C ATOM 410 CD2 LEU B 24 -3.182 -5.912 -5.319 1.00 0.79 C ATOM 0 H LEU B 24 -4.085 -4.119 -2.054 1.00 0.53 H new ATOM 0 HA LEU B 24 -3.920 -6.769 -2.944 1.00 0.51 H new ATOM 0 HB2 LEU B 24 -1.792 -4.669 -2.424 1.00 0.57 H new ATOM 0 HB3 LEU B 24 -1.457 -6.203 -3.202 1.00 0.57 H new ATOM 0 HG LEU B 24 -3.371 -4.086 -4.237 1.00 0.69 H new ATOM 0 HD11 LEU B 24 -1.683 -3.759 -6.001 1.00 0.80 H new ATOM 0 HD12 LEU B 24 -1.029 -3.392 -4.387 1.00 0.80 H new ATOM 0 HD13 LEU B 24 -0.613 -4.926 -5.188 1.00 0.80 H new ATOM 0 HD21 LEU B 24 -3.444 -5.463 -6.277 1.00 0.79 H new ATOM 0 HD22 LEU B 24 -2.441 -6.695 -5.476 1.00 0.79 H new ATOM 0 HD23 LEU B 24 -4.074 -6.343 -4.864 1.00 0.79 H new ATOM 422 N VAL B 25 -2.478 -6.220 -0.012 1.00 0.46 N ATOM 423 CA VAL B 25 -1.954 -6.882 1.192 1.00 0.51 C ATOM 424 C VAL B 25 -3.084 -7.468 2.058 1.00 0.56 C ATOM 425 O VAL B 25 -2.985 -8.575 2.587 1.00 0.62 O ATOM 426 CB VAL B 25 -1.139 -5.882 2.043 1.00 0.59 C ATOM 427 CG1 VAL B 25 -0.714 -6.496 3.370 1.00 0.73 C ATOM 428 CG2 VAL B 25 0.071 -5.390 1.267 1.00 0.63 C ATOM 0 H VAL B 25 -2.535 -5.204 0.060 1.00 0.46 H new ATOM 0 HA VAL B 25 -1.313 -7.698 0.857 1.00 0.51 H new ATOM 0 HB VAL B 25 -1.782 -5.030 2.266 1.00 0.59 H new ATOM 0 HG11 VAL B 25 -0.143 -5.765 3.943 1.00 0.73 H new ATOM 0 HG12 VAL B 25 -1.599 -6.789 3.935 1.00 0.73 H new ATOM 0 HG13 VAL B 25 -0.096 -7.374 3.183 1.00 0.73 H new ATOM 0 HG21 VAL B 25 0.635 -4.687 1.880 1.00 0.63 H new ATOM 0 HG22 VAL B 25 0.707 -6.237 1.009 1.00 0.63 H new ATOM 0 HG23 VAL B 25 -0.259 -4.893 0.355 1.00 0.63 H new ATOM 438 N PHE B 26 -4.134 -6.682 2.210 1.00 0.59 N ATOM 439 CA PHE B 26 -5.306 -7.024 3.017 1.00 0.71 C ATOM 440 C PHE B 26 -6.102 -8.210 2.462 1.00 0.74 C ATOM 441 O PHE B 26 -6.463 -9.125 3.201 1.00 0.84 O ATOM 442 CB PHE B 26 -6.210 -5.785 3.098 1.00 0.75 C ATOM 443 CG PHE B 26 -5.746 -4.756 4.099 1.00 0.79 C ATOM 444 CD1 PHE B 26 -4.394 -4.579 4.362 1.00 0.77 C ATOM 445 CD2 PHE B 26 -6.660 -3.962 4.773 1.00 0.92 C ATOM 446 CE1 PHE B 26 -3.964 -3.638 5.275 1.00 0.85 C ATOM 447 CE2 PHE B 26 -6.235 -3.017 5.687 1.00 0.97 C ATOM 448 CZ PHE B 26 -4.886 -2.855 5.939 1.00 0.93 C ATOM 0 H PHE B 26 -4.204 -5.765 1.768 1.00 0.59 H new ATOM 0 HA PHE B 26 -4.954 -7.329 4.003 1.00 0.71 H new ATOM 0 HB2 PHE B 26 -6.264 -5.321 2.113 1.00 0.75 H new ATOM 0 HB3 PHE B 26 -7.221 -6.101 3.357 1.00 0.75 H new ATOM 0 HD1 PHE B 26 -3.668 -5.187 3.844 1.00 0.77 H new ATOM 0 HD2 PHE B 26 -7.716 -4.083 4.582 1.00 0.92 H new ATOM 0 HE1 PHE B 26 -2.909 -3.515 5.469 1.00 0.85 H new ATOM 0 HE2 PHE B 26 -6.958 -2.404 6.205 1.00 0.97 H new ATOM 0 HZ PHE B 26 -4.554 -2.117 6.654 1.00 0.93 H new ATOM 458 N TYR B 27 -6.399 -8.174 1.171 1.00 0.69 N ATOM 459 CA TYR B 27 -7.179 -9.232 0.532 1.00 0.77 C ATOM 460 C TYR B 27 -6.307 -10.413 0.088 1.00 0.70 C ATOM 461 O TYR B 27 -6.617 -11.565 0.385 1.00 0.79 O ATOM 462 CB TYR B 27 -7.946 -8.657 -0.664 1.00 0.83 C ATOM 463 CG TYR B 27 -9.187 -7.869 -0.288 1.00 0.97 C ATOM 464 CD1 TYR B 27 -9.180 -6.977 0.779 1.00 0.97 C ATOM 465 CD2 TYR B 27 -10.366 -8.019 -1.007 1.00 1.13 C ATOM 466 CE1 TYR B 27 -10.312 -6.259 1.117 1.00 1.11 C ATOM 467 CE2 TYR B 27 -11.501 -7.304 -0.676 1.00 1.27 C ATOM 468 CZ TYR B 27 -11.469 -6.426 0.387 1.00 1.25 C ATOM 469 OH TYR B 27 -12.600 -5.714 0.719 1.00 1.39 O ATOM 0 H TYR B 27 -6.113 -7.424 0.542 1.00 0.69 H new ATOM 0 HA TYR B 27 -7.882 -9.616 1.271 1.00 0.77 H new ATOM 0 HB2 TYR B 27 -7.278 -8.011 -1.233 1.00 0.83 H new ATOM 0 HB3 TYR B 27 -8.235 -9.476 -1.323 1.00 0.83 H new ATOM 0 HD1 TYR B 27 -8.275 -6.843 1.353 1.00 0.97 H new ATOM 0 HD2 TYR B 27 -10.396 -8.707 -1.839 1.00 1.13 H new ATOM 0 HE1 TYR B 27 -10.290 -5.571 1.949 1.00 1.11 H new ATOM 0 HE2 TYR B 27 -12.409 -7.432 -1.247 1.00 1.27 H new ATOM 0 HH TYR B 27 -13.326 -5.948 0.104 1.00 1.39 H new ATOM 479 N LEU B 28 -5.225 -10.127 -0.626 1.00 0.58 N ATOM 480 CA LEU B 28 -4.328 -11.178 -1.105 1.00 0.55 C ATOM 481 C LEU B 28 -3.184 -11.430 -0.120 1.00 0.46 C ATOM 482 O LEU B 28 -2.596 -10.492 0.413 1.00 0.43 O ATOM 483 CB LEU B 28 -3.757 -10.806 -2.476 1.00 0.58 C ATOM 484 CG LEU B 28 -4.795 -10.570 -3.574 1.00 0.72 C ATOM 485 CD1 LEU B 28 -4.117 -10.099 -4.850 1.00 0.78 C ATOM 486 CD2 LEU B 28 -5.597 -11.837 -3.833 1.00 0.83 C ATOM 0 H LEU B 28 -4.946 -9.181 -0.887 1.00 0.58 H new ATOM 0 HA LEU B 28 -4.911 -12.095 -1.192 1.00 0.55 H new ATOM 0 HB2 LEU B 28 -3.155 -9.904 -2.368 1.00 0.58 H new ATOM 0 HB3 LEU B 28 -3.085 -11.601 -2.799 1.00 0.58 H new ATOM 0 HG LEU B 28 -5.482 -9.793 -3.239 1.00 0.72 H new ATOM 0 HD11 LEU B 28 -4.869 -9.935 -5.622 1.00 0.78 H new ATOM 0 HD12 LEU B 28 -3.586 -9.167 -4.657 1.00 0.78 H new ATOM 0 HD13 LEU B 28 -3.410 -10.857 -5.187 1.00 0.78 H new ATOM 0 HD21 LEU B 28 -6.330 -11.649 -4.617 1.00 0.83 H new ATOM 0 HD22 LEU B 28 -4.925 -12.635 -4.148 1.00 0.83 H new ATOM 0 HD23 LEU B 28 -6.111 -12.135 -2.919 1.00 0.83 H new ATOM 498 N PRO B 29 -2.841 -12.708 0.132 1.00 0.49 N ATOM 499 CA PRO B 29 -1.750 -13.076 1.055 1.00 0.50 C ATOM 500 C PRO B 29 -0.351 -12.752 0.501 1.00 0.46 C ATOM 501 O PRO B 29 0.553 -13.590 0.528 1.00 0.55 O ATOM 502 CB PRO B 29 -1.925 -14.588 1.215 1.00 0.60 C ATOM 503 CG PRO B 29 -2.586 -15.029 -0.046 1.00 0.62 C ATOM 504 CD PRO B 29 -3.484 -13.896 -0.464 1.00 0.59 C ATOM 0 HA PRO B 29 -1.809 -12.516 1.989 1.00 0.50 H new ATOM 0 HB2 PRO B 29 -0.965 -15.085 1.353 1.00 0.60 H new ATOM 0 HB3 PRO B 29 -2.536 -14.826 2.086 1.00 0.60 H new ATOM 0 HG2 PRO B 29 -1.848 -15.246 -0.818 1.00 0.62 H new ATOM 0 HG3 PRO B 29 -3.159 -15.942 0.113 1.00 0.62 H new ATOM 0 HD2 PRO B 29 -3.549 -13.815 -1.549 1.00 0.59 H new ATOM 0 HD3 PRO B 29 -4.500 -14.031 -0.093 1.00 0.59 H new ATOM 512 N SER B 30 -0.180 -11.533 -0.001 1.00 0.40 N ATOM 513 CA SER B 30 1.098 -11.093 -0.562 1.00 0.44 C ATOM 514 C SER B 30 2.042 -10.564 0.518 1.00 0.45 C ATOM 515 O SER B 30 1.605 -10.128 1.583 1.00 0.53 O ATOM 516 CB SER B 30 0.880 -10.006 -1.620 1.00 0.54 C ATOM 517 OG SER B 30 2.111 -9.602 -2.203 1.00 0.61 O ATOM 0 H SER B 30 -0.915 -10.826 -0.032 1.00 0.40 H new ATOM 0 HA SER B 30 1.559 -11.966 -1.024 1.00 0.44 H new ATOM 0 HB2 SER B 30 0.212 -10.379 -2.396 1.00 0.54 H new ATOM 0 HB3 SER B 30 0.390 -9.145 -1.165 1.00 0.54 H new ATOM 0 HG SER B 30 2.534 -8.924 -1.636 1.00 0.61 H new ATOM 523 N ASP B 31 3.339 -10.588 0.213 1.00 0.58 N ATOM 524 CA ASP B 31 4.377 -10.092 1.120 1.00 0.70 C ATOM 525 C ASP B 31 4.352 -10.796 2.482 1.00 0.95 C ATOM 526 O ASP B 31 4.365 -10.151 3.531 1.00 1.08 O ATOM 527 CB ASP B 31 4.250 -8.575 1.302 1.00 0.59 C ATOM 528 CG ASP B 31 4.346 -7.827 -0.015 1.00 0.54 C ATOM 529 OD1 ASP B 31 3.387 -7.901 -0.818 1.00 0.54 O ATOM 530 OD2 ASP B 31 5.395 -7.186 -0.254 1.00 0.67 O ATOM 0 H ASP B 31 3.701 -10.951 -0.669 1.00 0.58 H new ATOM 0 HA ASP B 31 5.338 -10.320 0.659 1.00 0.70 H new ATOM 0 HB2 ASP B 31 3.296 -8.347 1.778 1.00 0.59 H new ATOM 0 HB3 ASP B 31 5.034 -8.225 1.974 1.00 0.59 H new ATOM 535 N CYS B 32 4.334 -12.128 2.459 1.00 1.12 N ATOM 536 CA CYS B 32 4.327 -12.924 3.691 1.00 1.41 C ATOM 537 C CYS B 32 5.726 -12.966 4.326 1.00 1.67 C ATOM 538 O CYS B 32 6.275 -14.033 4.604 1.00 1.94 O ATOM 539 CB CYS B 32 3.831 -14.344 3.399 1.00 1.51 C ATOM 540 SG CYS B 32 3.686 -15.397 4.861 1.00 1.87 S ATOM 0 H CYS B 32 4.324 -12.681 1.602 1.00 1.12 H new ATOM 0 HA CYS B 32 3.648 -12.451 4.400 1.00 1.41 H new ATOM 0 HB2 CYS B 32 2.858 -14.283 2.912 1.00 1.51 H new ATOM 0 HB3 CYS B 32 4.513 -14.816 2.692 1.00 1.51 H new ATOM 0 HG CYS B 32 4.820 -15.416 5.496 1.00 1.87 H new ATOM 546 N GLY B 33 6.297 -11.786 4.532 1.00 1.61 N ATOM 547 CA GLY B 33 7.622 -11.668 5.108 1.00 1.84 C ATOM 548 C GLY B 33 8.134 -10.243 5.028 1.00 1.71 C ATOM 549 O GLY B 33 7.735 -9.489 4.144 1.00 1.41 O ATOM 0 H GLY B 33 5.856 -10.894 4.306 1.00 1.61 H new ATOM 0 HA2 GLY B 33 7.598 -11.990 6.149 1.00 1.84 H new ATOM 0 HA3 GLY B 33 8.309 -12.333 4.584 1.00 1.84 H new ATOM 553 N GLU B 34 9.000 -9.860 5.953 1.00 1.95 N ATOM 554 CA GLU B 34 9.543 -8.504 5.967 1.00 1.87 C ATOM 555 C GLU B 34 10.604 -8.310 4.876 1.00 1.77 C ATOM 556 O GLU B 34 11.746 -8.747 5.020 1.00 2.00 O ATOM 557 CB GLU B 34 10.130 -8.186 7.343 1.00 2.20 C ATOM 558 CG GLU B 34 9.102 -8.238 8.463 1.00 2.38 C ATOM 559 CD GLU B 34 9.707 -7.982 9.828 1.00 2.74 C ATOM 560 OE1 GLU B 34 10.260 -6.881 10.037 1.00 2.77 O ATOM 561 OE2 GLU B 34 9.626 -8.883 10.688 1.00 3.01 O ATOM 0 H GLU B 34 9.343 -10.462 6.701 1.00 1.95 H new ATOM 0 HA GLU B 34 8.725 -7.814 5.759 1.00 1.87 H new ATOM 0 HB2 GLU B 34 10.930 -8.893 7.561 1.00 2.20 H new ATOM 0 HB3 GLU B 34 10.580 -7.193 7.318 1.00 2.20 H new ATOM 0 HG2 GLU B 34 8.325 -7.499 8.271 1.00 2.38 H new ATOM 0 HG3 GLU B 34 8.620 -9.215 8.462 1.00 2.38 H new ATOM 568 N LYS B 35 10.209 -7.642 3.791 1.00 1.47 N ATOM 569 CA LYS B 35 11.108 -7.372 2.663 1.00 1.43 C ATOM 570 C LYS B 35 10.469 -6.366 1.695 1.00 1.16 C ATOM 571 O LYS B 35 11.213 -5.708 0.940 1.00 1.20 O ATOM 572 CB LYS B 35 11.460 -8.671 1.907 1.00 1.60 C ATOM 573 CG LYS B 35 10.457 -9.067 0.828 1.00 1.45 C ATOM 574 CD LYS B 35 9.110 -9.462 1.413 1.00 1.29 C ATOM 575 CE LYS B 35 7.983 -9.207 0.428 1.00 1.06 C ATOM 576 NZ LYS B 35 7.865 -7.761 0.082 1.00 0.87 N ATOM 577 OXT LYS B 35 9.217 -6.260 1.692 1.00 0.99 O ATOM 0 H LYS B 35 9.265 -7.275 3.668 1.00 1.47 H new ATOM 0 HA LYS B 35 12.027 -6.947 3.066 1.00 1.43 H new ATOM 0 HB2 LYS B 35 12.442 -8.554 1.448 1.00 1.60 H new ATOM 0 HB3 LYS B 35 11.540 -9.485 2.627 1.00 1.60 H new ATOM 0 HG2 LYS B 35 10.321 -8.235 0.137 1.00 1.45 H new ATOM 0 HG3 LYS B 35 10.858 -9.899 0.249 1.00 1.45 H new ATOM 0 HD2 LYS B 35 9.125 -10.517 1.686 1.00 1.29 H new ATOM 0 HD3 LYS B 35 8.930 -8.899 2.329 1.00 1.29 H new ATOM 0 HE2 LYS B 35 8.156 -9.785 -0.480 1.00 1.06 H new ATOM 0 HE3 LYS B 35 7.042 -9.557 0.854 1.00 1.06 H new ATOM 0 HZ1 LYS B 35 6.888 -7.551 -0.205 1.00 0.87 H new ATOM 0 HZ2 LYS B 35 8.113 -7.184 0.911 1.00 0.87 H new ATOM 0 HZ3 LYS B 35 8.512 -7.538 -0.701 1.00 0.87 H new TER 591 LYS B 35