USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 486 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: A 51 LYS NZ :NH3+ -170:sc= 0 (180deg=0) USER MOD Set 1.2: A 53 GLN : amide:sc= -0.306 K(o=-0.31,f=-1.8) USER MOD Set 2.1: A 13 GLN : amide:sc= -1.26 K(o=-1.3,f=-0.43) USER MOD Set 2.2: A 28 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 1 MET N :NH3+ 170:sc= -0.65 (180deg=-0.479) USER MOD Set 3.2: A 57 TYR OH : rot 16:sc= -2.66 USER MOD Single : A 1 MET CE :methyl 149:sc= -1.96 (180deg=-3.99!) USER MOD Single : A 2 TYR OH : rot -148:sc= 0.822 USER MOD Single : A 3 LYS NZ :NH3+ 167:sc= -0.87 (180deg=-1.15) USER MOD Single : A 4 LYS NZ :NH3+ 157:sc= -0.0179 (180deg=-0.217) USER MOD Single : A 9 HIS : no HD1:sc= -3.56! C(o=-3.6!,f=-3.3!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 146:sc= -0.264 (180deg=-1.33!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.0238 K(o=-0.024,f=-0.62) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -102:sc= 1.15 USER MOD Single : A 52 TYR OH : rot -120:sc= 0.914 USER MOD Single : A 55 ASN : amide:sc= -0.635 K(o=-0.64,f=-1.3) USER MOD Single : A 59 GLN : amide:sc= -0.0223 X(o=-0.022,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.066 7.383 1.320 1.00 0.00 N ATOM 2 CA MET A 1 -4.551 7.557 -0.063 1.00 0.00 C ATOM 3 C MET A 1 -5.207 6.571 -1.023 1.00 0.00 C ATOM 4 O MET A 1 -5.840 5.603 -0.599 1.00 0.00 O ATOM 5 CB MET A 1 -3.035 7.351 -0.048 1.00 0.00 C ATOM 6 CG MET A 1 -2.598 6.103 0.700 1.00 0.00 C ATOM 7 SD MET A 1 -0.816 5.838 0.626 1.00 0.00 S ATOM 8 CE MET A 1 -0.354 6.170 2.323 1.00 0.00 C ATOM 0 H1 MET A 1 -4.488 7.943 1.979 1.00 0.00 H new ATOM 0 H2 MET A 1 -6.054 7.706 1.366 1.00 0.00 H new ATOM 0 H3 MET A 1 -5.018 6.378 1.585 1.00 0.00 H new ATOM 0 HA MET A 1 -4.790 8.562 -0.411 1.00 0.00 H new ATOM 0 HB2 MET A 1 -2.674 7.294 -1.075 1.00 0.00 H new ATOM 0 HB3 MET A 1 -2.563 8.221 0.408 1.00 0.00 H new ATOM 0 HG2 MET A 1 -2.907 6.182 1.742 1.00 0.00 H new ATOM 0 HG3 MET A 1 -3.108 5.236 0.281 1.00 0.00 H new ATOM 0 HE1 MET A 1 0.512 5.564 2.590 1.00 0.00 H new ATOM 0 HE2 MET A 1 -0.105 7.226 2.432 1.00 0.00 H new ATOM 0 HE3 MET A 1 -1.187 5.923 2.982 1.00 0.00 H new ATOM 20 N TYR A 2 -5.055 6.827 -2.319 1.00 0.00 N ATOM 21 CA TYR A 2 -5.635 5.961 -3.340 1.00 0.00 C ATOM 22 C TYR A 2 -4.735 4.761 -3.613 1.00 0.00 C ATOM 23 O TYR A 2 -3.512 4.885 -3.660 1.00 0.00 O ATOM 24 CB TYR A 2 -5.865 6.748 -4.633 1.00 0.00 C ATOM 25 CG TYR A 2 -7.268 7.298 -4.763 1.00 0.00 C ATOM 26 CD1 TYR A 2 -7.849 8.021 -3.730 1.00 0.00 C ATOM 27 CD2 TYR A 2 -8.010 7.093 -5.920 1.00 0.00 C ATOM 28 CE1 TYR A 2 -9.131 8.524 -3.845 1.00 0.00 C ATOM 29 CE2 TYR A 2 -9.292 7.594 -6.044 1.00 0.00 C ATOM 30 CZ TYR A 2 -9.848 8.310 -5.003 1.00 0.00 C ATOM 31 OH TYR A 2 -11.120 8.808 -5.121 1.00 0.00 O ATOM 0 H TYR A 2 -4.537 7.625 -2.686 1.00 0.00 H new ATOM 0 HA TYR A 2 -6.593 5.595 -2.970 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -5.154 7.573 -4.678 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -5.657 6.101 -5.485 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -7.290 8.193 -2.822 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -7.578 6.533 -6.736 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.569 9.082 -3.031 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -9.855 7.426 -6.950 1.00 0.00 H new ATOM 0 HH TYR A 2 -11.657 8.206 -5.677 1.00 0.00 H new ATOM 41 N LYS A 3 -5.351 3.598 -3.793 1.00 0.00 N ATOM 42 CA LYS A 3 -4.610 2.371 -4.062 1.00 0.00 C ATOM 43 C LYS A 3 -3.775 2.502 -5.333 1.00 0.00 C ATOM 44 O LYS A 3 -2.773 1.807 -5.503 1.00 0.00 O ATOM 45 CB LYS A 3 -5.571 1.187 -4.190 1.00 0.00 C ATOM 46 CG LYS A 3 -4.874 -0.136 -4.459 1.00 0.00 C ATOM 47 CD LYS A 3 -5.873 -1.237 -4.775 1.00 0.00 C ATOM 48 CE LYS A 3 -5.247 -2.616 -4.632 1.00 0.00 C ATOM 49 NZ LYS A 3 -5.844 -3.598 -5.578 1.00 0.00 N ATOM 0 H LYS A 3 -6.363 3.479 -3.757 1.00 0.00 H new ATOM 0 HA LYS A 3 -3.936 2.195 -3.224 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.153 1.101 -3.272 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.276 1.387 -4.997 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.182 -0.021 -5.293 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -4.281 -0.420 -3.589 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -6.730 -1.154 -4.107 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -6.247 -1.110 -5.791 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.174 -2.548 -4.809 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.379 -2.970 -3.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -5.254 -4.454 -5.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.802 -3.849 -5.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.894 -3.178 -6.528 1.00 0.00 H new ATOM 63 N LYS A 4 -4.191 3.397 -6.225 1.00 0.00 N ATOM 64 CA LYS A 4 -3.480 3.616 -7.481 1.00 0.00 C ATOM 65 C LYS A 4 -2.010 3.940 -7.229 1.00 0.00 C ATOM 66 O LYS A 4 -1.131 3.497 -7.969 1.00 0.00 O ATOM 67 CB LYS A 4 -4.134 4.752 -8.271 1.00 0.00 C ATOM 68 CG LYS A 4 -3.697 4.810 -9.727 1.00 0.00 C ATOM 69 CD LYS A 4 -4.822 4.409 -10.668 1.00 0.00 C ATOM 70 CE LYS A 4 -5.427 5.619 -11.363 1.00 0.00 C ATOM 71 NZ LYS A 4 -4.472 6.244 -12.320 1.00 0.00 N ATOM 0 H LYS A 4 -5.017 3.982 -6.101 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.536 2.696 -8.063 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.217 4.636 -8.230 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.897 5.701 -7.791 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.364 5.820 -9.967 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.844 4.149 -9.877 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.442 3.712 -11.415 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.597 3.885 -10.108 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.330 5.319 -11.895 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.727 6.354 -10.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -5.000 6.785 -13.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.833 6.882 -11.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.915 5.502 -12.790 1.00 0.00 H new ATOM 85 N ASP A 5 -1.751 4.712 -6.178 1.00 0.00 N ATOM 86 CA ASP A 5 -0.387 5.094 -5.829 1.00 0.00 C ATOM 87 C ASP A 5 0.373 3.910 -5.238 1.00 0.00 C ATOM 88 O ASP A 5 1.496 3.615 -5.647 1.00 0.00 O ATOM 89 CB ASP A 5 -0.400 6.257 -4.836 1.00 0.00 C ATOM 90 CG ASP A 5 -0.167 7.594 -5.511 1.00 0.00 C ATOM 91 OD1 ASP A 5 0.987 7.870 -5.902 1.00 0.00 O ATOM 92 OD2 ASP A 5 -1.140 8.366 -5.650 1.00 0.00 O ATOM 0 H ASP A 5 -2.467 5.085 -5.554 1.00 0.00 H new ATOM 0 HA ASP A 5 0.122 5.411 -6.740 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -1.358 6.277 -4.316 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.369 6.095 -4.081 1.00 0.00 H new ATOM 97 N VAL A 6 -0.246 3.236 -4.274 1.00 0.00 N ATOM 98 CA VAL A 6 0.362 2.090 -3.626 1.00 0.00 C ATOM 99 C VAL A 6 0.793 1.046 -4.652 1.00 0.00 C ATOM 100 O VAL A 6 1.963 0.670 -4.715 1.00 0.00 O ATOM 101 CB VAL A 6 -0.612 1.441 -2.626 1.00 0.00 C ATOM 102 CG1 VAL A 6 0.148 0.557 -1.666 1.00 0.00 C ATOM 103 CG2 VAL A 6 -1.401 2.498 -1.863 1.00 0.00 C ATOM 0 H VAL A 6 -1.176 3.470 -3.926 1.00 0.00 H new ATOM 0 HA VAL A 6 1.240 2.450 -3.090 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.322 0.832 -3.185 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.548 0.102 -0.962 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.665 -0.225 -2.223 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.877 1.155 -1.120 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.081 2.011 -1.164 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.712 3.139 -1.312 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.975 3.102 -2.566 1.00 0.00 H new ATOM 113 N ILE A 7 -0.161 0.585 -5.455 1.00 0.00 N ATOM 114 CA ILE A 7 0.120 -0.414 -6.481 1.00 0.00 C ATOM 115 C ILE A 7 1.212 0.068 -7.434 1.00 0.00 C ATOM 116 O ILE A 7 1.932 -0.739 -8.024 1.00 0.00 O ATOM 117 CB ILE A 7 -1.153 -0.760 -7.285 1.00 0.00 C ATOM 118 CG1 ILE A 7 -2.146 -1.518 -6.401 1.00 0.00 C ATOM 119 CG2 ILE A 7 -0.806 -1.578 -8.522 1.00 0.00 C ATOM 120 CD1 ILE A 7 -3.406 -1.943 -7.125 1.00 0.00 C ATOM 0 H ILE A 7 -1.135 0.887 -5.415 1.00 0.00 H new ATOM 0 HA ILE A 7 0.469 -1.312 -5.971 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.617 0.170 -7.614 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.655 -2.403 -5.995 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.419 -0.888 -5.554 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.718 -1.810 -9.072 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.133 -1.005 -9.160 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.319 -2.505 -8.220 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.061 -2.474 -6.434 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -3.921 -1.062 -7.508 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.145 -2.600 -7.955 1.00 0.00 H new ATOM 132 N ASP A 8 1.336 1.383 -7.574 1.00 0.00 N ATOM 133 CA ASP A 8 2.345 1.964 -8.448 1.00 0.00 C ATOM 134 C ASP A 8 3.712 1.930 -7.775 1.00 0.00 C ATOM 135 O ASP A 8 4.745 1.875 -8.441 1.00 0.00 O ATOM 136 CB ASP A 8 1.972 3.404 -8.811 1.00 0.00 C ATOM 137 CG ASP A 8 1.713 3.580 -10.294 1.00 0.00 C ATOM 138 OD1 ASP A 8 2.529 3.089 -11.102 1.00 0.00 O ATOM 139 OD2 ASP A 8 0.691 4.206 -10.648 1.00 0.00 O ATOM 0 H ASP A 8 0.750 2.066 -7.093 1.00 0.00 H new ATOM 0 HA ASP A 8 2.390 1.374 -9.363 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.083 3.697 -8.253 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.776 4.073 -8.504 1.00 0.00 H new ATOM 144 N HIS A 9 3.706 1.959 -6.446 1.00 0.00 N ATOM 145 CA HIS A 9 4.941 1.927 -5.677 1.00 0.00 C ATOM 146 C HIS A 9 5.377 0.488 -5.415 1.00 0.00 C ATOM 147 O HIS A 9 6.567 0.203 -5.277 1.00 0.00 O ATOM 148 CB HIS A 9 4.758 2.676 -4.352 1.00 0.00 C ATOM 149 CG HIS A 9 5.919 2.543 -3.415 1.00 0.00 C ATOM 150 ND1 HIS A 9 6.830 3.555 -3.195 1.00 0.00 N ATOM 151 CD2 HIS A 9 6.316 1.507 -2.638 1.00 0.00 C ATOM 152 CE1 HIS A 9 7.735 3.147 -2.323 1.00 0.00 C ATOM 153 NE2 HIS A 9 7.446 1.909 -1.971 1.00 0.00 N ATOM 0 H HIS A 9 2.858 2.005 -5.881 1.00 0.00 H new ATOM 0 HA HIS A 9 5.721 2.421 -6.257 1.00 0.00 H new ATOM 0 HB2 HIS A 9 4.593 3.733 -4.563 1.00 0.00 H new ATOM 0 HB3 HIS A 9 3.860 2.306 -3.857 1.00 0.00 H new ATOM 0 HD2 HIS A 9 5.833 0.544 -2.558 1.00 0.00 H new ATOM 0 HE1 HIS A 9 8.570 3.728 -1.960 1.00 0.00 H new ATOM 0 HE2 HIS A 9 7.977 1.342 -1.310 1.00 0.00 H new ATOM 162 N PHE A 10 4.404 -0.415 -5.343 1.00 0.00 N ATOM 163 CA PHE A 10 4.682 -1.826 -5.096 1.00 0.00 C ATOM 164 C PHE A 10 4.735 -2.613 -6.402 1.00 0.00 C ATOM 165 O PHE A 10 5.409 -3.640 -6.491 1.00 0.00 O ATOM 166 CB PHE A 10 3.615 -2.415 -4.175 1.00 0.00 C ATOM 167 CG PHE A 10 3.805 -2.040 -2.735 1.00 0.00 C ATOM 168 CD1 PHE A 10 4.640 -2.782 -1.920 1.00 0.00 C ATOM 169 CD2 PHE A 10 3.154 -0.941 -2.199 1.00 0.00 C ATOM 170 CE1 PHE A 10 4.823 -2.438 -0.594 1.00 0.00 C ATOM 171 CE2 PHE A 10 3.332 -0.591 -0.875 1.00 0.00 C ATOM 172 CZ PHE A 10 4.168 -1.341 -0.071 1.00 0.00 C ATOM 0 H PHE A 10 3.414 -0.194 -5.452 1.00 0.00 H new ATOM 0 HA PHE A 10 5.657 -1.901 -4.614 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.633 -2.077 -4.505 1.00 0.00 H new ATOM 0 HB3 PHE A 10 3.626 -3.501 -4.265 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.155 -3.641 -2.324 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.500 -0.351 -2.824 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.477 -3.026 0.032 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.818 0.268 -0.469 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.309 -1.070 0.965 1.00 0.00 H new ATOM 182 N GLY A 11 4.016 -2.130 -7.410 1.00 0.00 N ATOM 183 CA GLY A 11 3.994 -2.806 -8.695 1.00 0.00 C ATOM 184 C GLY A 11 2.849 -3.793 -8.801 1.00 0.00 C ATOM 185 O GLY A 11 2.119 -3.806 -9.791 1.00 0.00 O ATOM 0 H GLY A 11 3.449 -1.284 -7.361 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.910 -2.067 -9.492 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.938 -3.330 -8.845 1.00 0.00 H new ATOM 189 N THR A 12 2.691 -4.622 -7.774 1.00 0.00 N ATOM 190 CA THR A 12 1.628 -5.618 -7.746 1.00 0.00 C ATOM 191 C THR A 12 1.065 -5.759 -6.336 1.00 0.00 C ATOM 192 O THR A 12 1.740 -5.451 -5.354 1.00 0.00 O ATOM 193 CB THR A 12 2.150 -6.969 -8.239 1.00 0.00 C ATOM 194 OG1 THR A 12 3.402 -7.269 -7.649 1.00 0.00 O ATOM 195 CG2 THR A 12 2.322 -7.031 -9.741 1.00 0.00 C ATOM 0 H THR A 12 3.289 -4.623 -6.948 1.00 0.00 H new ATOM 0 HA THR A 12 0.830 -5.286 -8.410 1.00 0.00 H new ATOM 0 HB THR A 12 1.393 -7.696 -7.946 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.718 -8.137 -7.976 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.695 -8.015 -10.024 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.361 -6.854 -10.225 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.034 -6.269 -10.057 1.00 0.00 H new ATOM 203 N GLN A 13 -0.176 -6.224 -6.241 1.00 0.00 N ATOM 204 CA GLN A 13 -0.828 -6.401 -4.947 1.00 0.00 C ATOM 205 C GLN A 13 0.014 -7.280 -4.026 1.00 0.00 C ATOM 206 O GLN A 13 0.285 -6.914 -2.880 1.00 0.00 O ATOM 207 CB GLN A 13 -2.217 -7.017 -5.131 1.00 0.00 C ATOM 208 CG GLN A 13 -2.221 -8.269 -5.992 1.00 0.00 C ATOM 209 CD GLN A 13 -3.475 -8.391 -6.836 1.00 0.00 C ATOM 210 OE1 GLN A 13 -3.405 -8.506 -8.059 1.00 0.00 O ATOM 211 NE2 GLN A 13 -4.631 -8.365 -6.184 1.00 0.00 N ATOM 0 H GLN A 13 -0.750 -6.485 -7.043 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.932 -5.419 -4.485 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -2.630 -7.259 -4.152 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -2.877 -6.275 -5.581 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.348 -8.260 -6.644 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.131 -9.146 -5.352 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -4.642 -8.268 -5.169 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.508 -8.442 -6.698 1.00 0.00 H new ATOM 220 N ARG A 14 0.427 -8.437 -4.535 1.00 0.00 N ATOM 221 CA ARG A 14 1.241 -9.378 -3.765 1.00 0.00 C ATOM 222 C ARG A 14 2.367 -8.665 -3.021 1.00 0.00 C ATOM 223 O ARG A 14 2.670 -8.992 -1.874 1.00 0.00 O ATOM 224 CB ARG A 14 1.825 -10.448 -4.689 1.00 0.00 C ATOM 225 CG ARG A 14 2.152 -11.753 -3.980 1.00 0.00 C ATOM 226 CD ARG A 14 1.852 -12.955 -4.859 1.00 0.00 C ATOM 227 NE ARG A 14 1.972 -14.213 -4.127 1.00 0.00 N ATOM 228 CZ ARG A 14 3.133 -14.809 -3.861 1.00 0.00 C ATOM 229 NH1 ARG A 14 4.274 -14.266 -4.267 1.00 0.00 N ATOM 230 NH2 ARG A 14 3.152 -15.952 -3.189 1.00 0.00 N ATOM 0 H ARG A 14 0.211 -8.748 -5.482 1.00 0.00 H new ATOM 0 HA ARG A 14 0.594 -9.850 -3.026 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.116 -10.649 -5.492 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.731 -10.060 -5.153 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.205 -11.761 -3.698 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.575 -11.822 -3.058 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.844 -12.866 -5.263 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.536 -12.963 -5.708 1.00 0.00 H new ATOM 0 HE ARG A 14 1.116 -14.662 -3.800 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.265 -13.388 -4.786 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.160 -14.727 -4.060 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.278 -16.374 -2.876 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.041 -16.409 -2.985 1.00 0.00 H new ATOM 244 N ALA A 15 2.984 -7.690 -3.682 1.00 0.00 N ATOM 245 CA ALA A 15 4.075 -6.935 -3.080 1.00 0.00 C ATOM 246 C ALA A 15 3.611 -6.210 -1.822 1.00 0.00 C ATOM 247 O ALA A 15 4.232 -6.319 -0.764 1.00 0.00 O ATOM 248 CB ALA A 15 4.646 -5.944 -4.083 1.00 0.00 C ATOM 0 H ALA A 15 2.747 -7.406 -4.632 1.00 0.00 H new ATOM 0 HA ALA A 15 4.858 -7.638 -2.795 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.460 -5.386 -3.620 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.023 -6.483 -4.952 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.864 -5.252 -4.396 1.00 0.00 H new ATOM 254 N VAL A 16 2.513 -5.469 -1.943 1.00 0.00 N ATOM 255 CA VAL A 16 1.960 -4.725 -0.819 1.00 0.00 C ATOM 256 C VAL A 16 1.677 -5.644 0.365 1.00 0.00 C ATOM 257 O VAL A 16 1.929 -5.286 1.515 1.00 0.00 O ATOM 258 CB VAL A 16 0.658 -3.987 -1.200 1.00 0.00 C ATOM 259 CG1 VAL A 16 0.530 -2.714 -0.391 1.00 0.00 C ATOM 260 CG2 VAL A 16 0.606 -3.672 -2.689 1.00 0.00 C ATOM 0 H VAL A 16 1.988 -5.369 -2.812 1.00 0.00 H new ATOM 0 HA VAL A 16 2.713 -3.988 -0.538 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.180 -4.646 -0.973 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.391 -2.199 -0.666 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.506 -2.959 0.671 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.382 -2.066 -0.595 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.324 -3.153 -2.919 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.451 -3.038 -2.956 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.654 -4.600 -3.259 1.00 0.00 H new ATOM 270 N ALA A 17 1.149 -6.828 0.076 1.00 0.00 N ATOM 271 CA ALA A 17 0.828 -7.799 1.115 1.00 0.00 C ATOM 272 C ALA A 17 2.077 -8.212 1.888 1.00 0.00 C ATOM 273 O ALA A 17 2.003 -8.549 3.070 1.00 0.00 O ATOM 274 CB ALA A 17 0.154 -9.019 0.506 1.00 0.00 C ATOM 0 H ALA A 17 0.934 -7.139 -0.871 1.00 0.00 H new ATOM 0 HA ALA A 17 0.139 -7.329 1.816 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.080 -9.736 1.293 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -0.766 -8.715 0.006 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.824 -9.481 -0.218 1.00 0.00 H new ATOM 280 N LYS A 18 3.222 -8.187 1.215 1.00 0.00 N ATOM 281 CA LYS A 18 4.485 -8.563 1.840 1.00 0.00 C ATOM 282 C LYS A 18 4.995 -7.452 2.754 1.00 0.00 C ATOM 283 O LYS A 18 5.662 -7.716 3.754 1.00 0.00 O ATOM 284 CB LYS A 18 5.532 -8.878 0.771 1.00 0.00 C ATOM 285 CG LYS A 18 5.318 -10.218 0.086 1.00 0.00 C ATOM 286 CD LYS A 18 5.869 -11.364 0.917 1.00 0.00 C ATOM 287 CE LYS A 18 6.362 -12.502 0.038 1.00 0.00 C ATOM 288 NZ LYS A 18 7.324 -12.030 -0.996 1.00 0.00 N ATOM 0 H LYS A 18 3.302 -7.910 0.236 1.00 0.00 H new ATOM 0 HA LYS A 18 4.310 -9.453 2.444 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.520 -8.089 0.019 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.521 -8.867 1.229 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.253 -10.373 -0.088 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.802 -10.210 -0.890 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.688 -11.003 1.540 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.095 -11.732 1.590 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.840 -13.259 0.659 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.511 -12.979 -0.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.036 -12.767 -1.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.813 -11.827 -1.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.795 -11.165 -0.663 1.00 0.00 H new ATOM 302 N ALA A 19 4.679 -6.211 2.402 1.00 0.00 N ATOM 303 CA ALA A 19 5.106 -5.061 3.191 1.00 0.00 C ATOM 304 C ALA A 19 4.266 -4.915 4.454 1.00 0.00 C ATOM 305 O ALA A 19 4.798 -4.763 5.553 1.00 0.00 O ATOM 306 CB ALA A 19 5.032 -3.792 2.354 1.00 0.00 C ATOM 0 H ALA A 19 4.129 -5.975 1.576 1.00 0.00 H new ATOM 0 HA ALA A 19 6.140 -5.224 3.495 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.353 -2.941 2.954 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.684 -3.890 1.486 1.00 0.00 H new ATOM 0 HB3 ALA A 19 4.006 -3.635 2.021 1.00 0.00 H new ATOM 312 N LEU A 20 2.948 -4.960 4.290 1.00 0.00 N ATOM 313 CA LEU A 20 2.031 -4.832 5.418 1.00 0.00 C ATOM 314 C LEU A 20 1.907 -6.151 6.173 1.00 0.00 C ATOM 315 O LEU A 20 1.663 -6.166 7.379 1.00 0.00 O ATOM 316 CB LEU A 20 0.654 -4.376 4.932 1.00 0.00 C ATOM 317 CG LEU A 20 0.672 -3.240 3.908 1.00 0.00 C ATOM 318 CD1 LEU A 20 -0.712 -3.035 3.314 1.00 0.00 C ATOM 319 CD2 LEU A 20 1.177 -1.955 4.548 1.00 0.00 C ATOM 0 H LEU A 20 2.490 -5.084 3.387 1.00 0.00 H new ATOM 0 HA LEU A 20 2.435 -4.083 6.099 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.139 -5.231 4.494 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.068 -4.058 5.794 1.00 0.00 H new ATOM 0 HG LEU A 20 1.353 -3.513 3.102 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.680 -2.223 2.588 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.035 -3.951 2.820 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.415 -2.784 4.108 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.183 -1.157 3.806 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.521 -1.678 5.373 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.188 -2.109 4.924 1.00 0.00 H new ATOM 331 N GLY A 21 2.076 -7.256 5.456 1.00 0.00 N ATOM 332 CA GLY A 21 1.977 -8.565 6.077 1.00 0.00 C ATOM 333 C GLY A 21 0.585 -9.153 5.969 1.00 0.00 C ATOM 334 O GLY A 21 0.170 -9.943 6.818 1.00 0.00 O ATOM 0 H GLY A 21 2.280 -7.270 4.457 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.691 -9.241 5.608 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.255 -8.487 7.128 1.00 0.00 H new ATOM 338 N ILE A 22 -0.139 -8.766 4.925 1.00 0.00 N ATOM 339 CA ILE A 22 -1.494 -9.259 4.708 1.00 0.00 C ATOM 340 C ILE A 22 -1.552 -10.196 3.507 1.00 0.00 C ATOM 341 O ILE A 22 -0.537 -10.458 2.862 1.00 0.00 O ATOM 342 CB ILE A 22 -2.485 -8.099 4.488 1.00 0.00 C ATOM 343 CG1 ILE A 22 -2.044 -7.238 3.304 1.00 0.00 C ATOM 344 CG2 ILE A 22 -2.600 -7.257 5.750 1.00 0.00 C ATOM 345 CD1 ILE A 22 -2.993 -6.102 2.997 1.00 0.00 C ATOM 0 H ILE A 22 0.190 -8.112 4.215 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.779 -9.806 5.607 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.466 -8.516 4.261 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.055 -6.829 3.511 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.949 -7.870 2.421 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.303 -6.441 5.580 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.957 -7.879 6.571 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -1.623 -6.847 6.004 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.617 -5.534 2.146 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.977 -6.505 2.758 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.070 -5.447 3.865 1.00 0.00 H new ATOM 357 N SER A 23 -2.747 -10.699 3.212 1.00 0.00 N ATOM 358 CA SER A 23 -2.936 -11.609 2.087 1.00 0.00 C ATOM 359 C SER A 23 -3.236 -10.837 0.808 1.00 0.00 C ATOM 360 O SER A 23 -3.624 -9.669 0.851 1.00 0.00 O ATOM 361 CB SER A 23 -4.073 -12.588 2.386 1.00 0.00 C ATOM 362 OG SER A 23 -5.319 -11.918 2.452 1.00 0.00 O ATOM 0 H SER A 23 -3.598 -10.492 3.735 1.00 0.00 H new ATOM 0 HA SER A 23 -2.012 -12.168 1.942 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.110 -13.355 1.612 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.880 -13.097 3.330 1.00 0.00 H new ATOM 0 HG SER A 23 -6.029 -12.566 2.642 1.00 0.00 H new ATOM 368 N ASP A 24 -3.056 -11.497 -0.331 1.00 0.00 N ATOM 369 CA ASP A 24 -3.308 -10.873 -1.625 1.00 0.00 C ATOM 370 C ASP A 24 -4.776 -10.494 -1.770 1.00 0.00 C ATOM 371 O ASP A 24 -5.114 -9.513 -2.434 1.00 0.00 O ATOM 372 CB ASP A 24 -2.900 -11.816 -2.758 1.00 0.00 C ATOM 373 CG ASP A 24 -1.426 -12.175 -2.711 1.00 0.00 C ATOM 374 OD1 ASP A 24 -0.960 -12.622 -1.641 1.00 0.00 O ATOM 375 OD2 ASP A 24 -0.741 -12.010 -3.740 1.00 0.00 O ATOM 0 H ASP A 24 -2.736 -12.464 -0.385 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.709 -9.964 -1.684 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.495 -12.727 -2.700 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.127 -11.348 -3.716 1.00 0.00 H new ATOM 380 N ALA A 25 -5.649 -11.276 -1.141 1.00 0.00 N ATOM 381 CA ALA A 25 -7.084 -11.023 -1.199 1.00 0.00 C ATOM 382 C ALA A 25 -7.427 -9.673 -0.578 1.00 0.00 C ATOM 383 O ALA A 25 -8.222 -8.910 -1.128 1.00 0.00 O ATOM 384 CB ALA A 25 -7.844 -12.138 -0.498 1.00 0.00 C ATOM 0 H ALA A 25 -5.387 -12.090 -0.585 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.383 -10.998 -2.247 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.914 -11.937 -0.549 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.630 -13.088 -0.988 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.534 -12.190 0.546 1.00 0.00 H new ATOM 390 N ALA A 26 -6.826 -9.386 0.571 1.00 0.00 N ATOM 391 CA ALA A 26 -7.070 -8.128 1.269 1.00 0.00 C ATOM 392 C ALA A 26 -6.694 -6.935 0.397 1.00 0.00 C ATOM 393 O ALA A 26 -7.421 -5.943 0.338 1.00 0.00 O ATOM 394 CB ALA A 26 -6.294 -8.093 2.577 1.00 0.00 C ATOM 0 H ALA A 26 -6.166 -10.007 1.039 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.136 -8.063 1.489 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -6.485 -7.149 3.088 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.613 -8.920 3.211 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.228 -8.185 2.370 1.00 0.00 H new ATOM 400 N VAL A 27 -5.556 -7.037 -0.281 1.00 0.00 N ATOM 401 CA VAL A 27 -5.085 -5.967 -1.151 1.00 0.00 C ATOM 402 C VAL A 27 -6.079 -5.693 -2.274 1.00 0.00 C ATOM 403 O VAL A 27 -6.494 -4.555 -2.487 1.00 0.00 O ATOM 404 CB VAL A 27 -3.714 -6.305 -1.765 1.00 0.00 C ATOM 405 CG1 VAL A 27 -3.168 -5.116 -2.544 1.00 0.00 C ATOM 406 CG2 VAL A 27 -2.735 -6.738 -0.684 1.00 0.00 C ATOM 0 H VAL A 27 -4.942 -7.851 -0.244 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.987 -5.076 -0.531 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.844 -7.136 -2.459 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.199 -5.374 -2.970 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.860 -4.858 -3.346 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.054 -4.264 -1.874 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.772 -6.973 -1.138 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.609 -5.931 0.037 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.121 -7.622 -0.176 1.00 0.00 H new ATOM 416 N SER A 28 -6.457 -6.747 -2.992 1.00 0.00 N ATOM 417 CA SER A 28 -7.402 -6.619 -4.095 1.00 0.00 C ATOM 418 C SER A 28 -8.763 -6.140 -3.596 1.00 0.00 C ATOM 419 O SER A 28 -9.446 -5.369 -4.271 1.00 0.00 O ATOM 420 CB SER A 28 -7.554 -7.957 -4.821 1.00 0.00 C ATOM 421 OG SER A 28 -8.073 -7.774 -6.126 1.00 0.00 O ATOM 0 H SER A 28 -6.124 -7.697 -2.830 1.00 0.00 H new ATOM 0 HA SER A 28 -7.010 -5.877 -4.791 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.586 -8.455 -4.878 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.216 -8.610 -4.252 1.00 0.00 H new ATOM 0 HG SER A 28 -8.159 -8.644 -6.569 1.00 0.00 H new ATOM 427 N GLN A 29 -9.150 -6.603 -2.413 1.00 0.00 N ATOM 428 CA GLN A 29 -10.420 -6.224 -1.823 1.00 0.00 C ATOM 429 C GLN A 29 -10.500 -4.716 -1.582 1.00 0.00 C ATOM 430 O GLN A 29 -11.580 -4.157 -1.429 1.00 0.00 O ATOM 431 CB GLN A 29 -10.650 -6.975 -0.507 1.00 0.00 C ATOM 432 CG GLN A 29 -11.800 -7.968 -0.560 1.00 0.00 C ATOM 433 CD GLN A 29 -11.800 -8.920 0.621 1.00 0.00 C ATOM 434 OE1 GLN A 29 -10.750 -9.411 1.038 1.00 0.00 O ATOM 435 NE2 GLN A 29 -12.980 -9.185 1.163 1.00 0.00 N ATOM 0 H GLN A 29 -8.597 -7.244 -1.844 1.00 0.00 H new ATOM 0 HA GLN A 29 -11.202 -6.497 -2.531 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -9.737 -7.505 -0.238 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -10.844 -6.251 0.285 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.744 -7.424 -0.584 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.738 -8.541 -1.485 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -13.824 -8.755 0.784 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -13.045 -9.819 1.959 1.00 0.00 H new ATOM 444 N TRP A 30 -9.343 -4.063 -1.547 1.00 0.00 N ATOM 445 CA TRP A 30 -9.282 -2.622 -1.322 1.00 0.00 C ATOM 446 C TRP A 30 -10.160 -1.870 -2.315 1.00 0.00 C ATOM 447 O TRP A 30 -10.610 -2.435 -3.311 1.00 0.00 O ATOM 448 CB TRP A 30 -7.839 -2.127 -1.430 1.00 0.00 C ATOM 449 CG TRP A 30 -6.972 -2.550 -0.282 1.00 0.00 C ATOM 450 CD1 TRP A 30 -7.383 -3.099 0.900 1.00 0.00 C ATOM 451 CD2 TRP A 30 -5.546 -2.456 -0.205 1.00 0.00 C ATOM 452 NE1 TRP A 30 -6.299 -3.353 1.704 1.00 0.00 N ATOM 453 CE2 TRP A 30 -5.159 -2.967 1.048 1.00 0.00 C ATOM 454 CE3 TRP A 30 -4.556 -1.991 -1.076 1.00 0.00 C ATOM 455 CZ2 TRP A 30 -3.827 -3.024 1.451 1.00 0.00 C ATOM 456 CZ3 TRP A 30 -3.234 -2.049 -0.675 1.00 0.00 C ATOM 457 CH2 TRP A 30 -2.880 -2.562 0.577 1.00 0.00 C ATOM 0 H TRP A 30 -8.434 -4.509 -1.672 1.00 0.00 H new ATOM 0 HA TRP A 30 -9.656 -2.427 -0.317 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -7.405 -2.498 -2.358 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -7.841 -1.039 -1.492 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -8.410 -3.303 1.163 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.336 -3.762 2.638 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.819 -1.593 -2.045 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -3.551 -3.418 2.418 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -2.462 -1.692 -1.340 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -1.838 -2.594 0.860 1.00 0.00 H new ATOM 468 N LYS A 31 -10.390 -0.593 -2.036 1.00 0.00 N ATOM 469 CA LYS A 31 -11.220 0.245 -2.901 1.00 0.00 C ATOM 470 C LYS A 31 -10.460 1.515 -3.292 1.00 0.00 C ATOM 471 O LYS A 31 -9.257 1.609 -3.096 1.00 0.00 O ATOM 472 CB LYS A 31 -12.530 0.596 -2.196 1.00 0.00 C ATOM 473 CG LYS A 31 -12.340 1.172 -0.802 1.00 0.00 C ATOM 474 CD LYS A 31 -13.670 1.331 -0.081 1.00 0.00 C ATOM 475 CE LYS A 31 -13.630 2.491 0.902 1.00 0.00 C ATOM 476 NZ LYS A 31 -14.900 3.267 0.893 1.00 0.00 N ATOM 0 H LYS A 31 -10.015 -0.112 -1.218 1.00 0.00 H new ATOM 0 HA LYS A 31 -11.456 -0.309 -3.809 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -13.078 1.315 -2.805 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -13.147 -0.300 -2.128 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -11.686 0.520 -0.223 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -11.844 2.140 -0.871 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -14.464 1.496 -0.810 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -13.911 0.410 0.450 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -13.444 2.110 1.906 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -12.799 3.151 0.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -14.834 4.049 1.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -15.065 3.652 -0.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -15.690 2.643 1.156 1.00 0.00 H new ATOM 490 N GLU A 32 -11.190 2.490 -3.845 1.00 0.00 N ATOM 491 CA GLU A 32 -10.580 3.755 -4.266 1.00 0.00 C ATOM 492 C GLU A 32 -9.620 4.288 -3.209 1.00 0.00 C ATOM 493 O GLU A 32 -8.634 4.949 -3.533 1.00 0.00 O ATOM 494 CB GLU A 32 -11.670 4.793 -4.548 1.00 0.00 C ATOM 495 CG GLU A 32 -11.900 5.048 -6.029 1.00 0.00 C ATOM 496 CD GLU A 32 -13.040 6.014 -6.287 1.00 0.00 C ATOM 497 OE1 GLU A 32 -14.200 5.653 -5.997 1.00 0.00 O ATOM 498 OE2 GLU A 32 -12.770 7.131 -6.777 1.00 0.00 O ATOM 0 H GLU A 32 -12.195 2.428 -4.010 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.011 3.567 -5.176 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -12.604 4.459 -4.096 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -11.400 5.732 -4.064 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -10.986 5.445 -6.471 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -12.111 4.102 -6.528 1.00 0.00 H new ATOM 505 N VAL A 33 -9.910 3.992 -1.946 1.00 0.00 N ATOM 506 CA VAL A 33 -9.066 4.435 -0.842 1.00 0.00 C ATOM 507 C VAL A 33 -8.738 3.274 0.090 1.00 0.00 C ATOM 508 O VAL A 33 -9.633 2.647 0.656 1.00 0.00 O ATOM 509 CB VAL A 33 -9.742 5.557 -0.031 1.00 0.00 C ATOM 510 CG1 VAL A 33 -8.789 6.109 1.019 1.00 0.00 C ATOM 511 CG2 VAL A 33 -10.230 6.663 -0.953 1.00 0.00 C ATOM 0 H VAL A 33 -10.724 3.447 -1.662 1.00 0.00 H new ATOM 0 HA VAL A 33 -8.145 4.822 -1.279 1.00 0.00 H new ATOM 0 HB VAL A 33 -10.606 5.137 0.483 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -9.285 6.900 1.581 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -8.495 5.310 1.700 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -7.903 6.513 0.530 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -10.705 7.446 -0.362 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -9.384 7.082 -1.498 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -10.952 6.255 -1.661 1.00 0.00 H new ATOM 521 N ILE A 34 -7.447 2.992 0.245 1.00 0.00 N ATOM 522 CA ILE A 34 -7.003 1.901 1.108 1.00 0.00 C ATOM 523 C ILE A 34 -7.569 2.049 2.520 1.00 0.00 C ATOM 524 O ILE A 34 -7.946 3.144 2.934 1.00 0.00 O ATOM 525 CB ILE A 34 -5.465 1.830 1.188 1.00 0.00 C ATOM 526 CG1 ILE A 34 -4.873 3.222 1.421 1.00 0.00 C ATOM 527 CG2 ILE A 34 -4.898 1.214 -0.080 1.00 0.00 C ATOM 528 CD1 ILE A 34 -3.392 3.202 1.724 1.00 0.00 C ATOM 0 H ILE A 34 -6.692 3.502 -0.214 1.00 0.00 H new ATOM 0 HA ILE A 34 -7.377 0.979 0.663 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.192 1.197 2.032 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.047 3.835 0.537 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.399 3.699 2.248 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.811 1.170 -0.009 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.294 0.206 -0.204 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.181 1.823 -0.939 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.038 4.221 1.878 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.213 2.616 2.625 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.855 2.755 0.887 1.00 0.00 H new ATOM 540 N PRO A 35 -7.639 0.940 3.277 1.00 0.00 N ATOM 541 CA PRO A 35 -8.166 0.951 4.646 1.00 0.00 C ATOM 542 C PRO A 35 -7.518 2.027 5.510 1.00 0.00 C ATOM 543 O PRO A 35 -6.550 2.667 5.102 1.00 0.00 O ATOM 544 CB PRO A 35 -7.818 -0.442 5.171 1.00 0.00 C ATOM 545 CG PRO A 35 -7.737 -1.296 3.954 1.00 0.00 C ATOM 546 CD PRO A 35 -7.214 -0.408 2.858 1.00 0.00 C ATOM 0 HA PRO A 35 -9.232 1.175 4.670 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -6.873 -0.436 5.714 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -8.579 -0.807 5.861 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -7.074 -2.146 4.117 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -8.716 -1.700 3.695 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -6.130 -0.477 2.768 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -7.632 -0.678 1.888 1.00 0.00 H new ATOM 554 N GLU A 36 -8.063 2.221 6.706 1.00 0.00 N ATOM 555 CA GLU A 36 -7.548 3.221 7.632 1.00 0.00 C ATOM 556 C GLU A 36 -6.280 2.730 8.327 1.00 0.00 C ATOM 557 O GLU A 36 -5.390 3.520 8.643 1.00 0.00 O ATOM 558 CB GLU A 36 -8.611 3.569 8.676 1.00 0.00 C ATOM 559 CG GLU A 36 -8.399 4.921 9.337 1.00 0.00 C ATOM 560 CD GLU A 36 -7.530 4.835 10.576 1.00 0.00 C ATOM 561 OE1 GLU A 36 -8.079 4.585 11.670 1.00 0.00 O ATOM 562 OE2 GLU A 36 -6.301 5.013 10.453 1.00 0.00 O ATOM 0 H GLU A 36 -8.864 1.696 7.057 1.00 0.00 H new ATOM 0 HA GLU A 36 -7.299 4.114 7.058 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.592 3.557 8.201 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.619 2.796 9.445 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.939 5.603 8.622 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -9.366 5.346 9.605 1.00 0.00 H new ATOM 569 N LYS A 37 -6.207 1.426 8.571 1.00 0.00 N ATOM 570 CA LYS A 37 -5.051 0.836 9.237 1.00 0.00 C ATOM 571 C LYS A 37 -3.982 0.407 8.236 1.00 0.00 C ATOM 572 O LYS A 37 -2.818 0.238 8.597 1.00 0.00 O ATOM 573 CB LYS A 37 -5.481 -0.362 10.087 1.00 0.00 C ATOM 574 CG LYS A 37 -6.283 0.021 11.319 1.00 0.00 C ATOM 575 CD LYS A 37 -5.940 -0.865 12.506 1.00 0.00 C ATOM 576 CE LYS A 37 -7.170 -1.181 13.342 1.00 0.00 C ATOM 577 NZ LYS A 37 -7.676 -2.559 13.091 1.00 0.00 N ATOM 0 H LYS A 37 -6.934 0.757 8.318 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.619 1.600 9.883 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.076 -1.038 9.472 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -4.593 -0.913 10.399 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -6.087 1.063 11.573 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.348 -0.058 11.100 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.493 -1.793 12.151 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -5.194 -0.369 13.128 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -6.928 -1.071 14.399 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -7.956 -0.460 13.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.515 -2.734 13.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.931 -2.658 12.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -6.936 -3.249 13.329 1.00 0.00 H new ATOM 591 N ASP A 38 -4.376 0.232 6.979 1.00 0.00 N ATOM 592 CA ASP A 38 -3.433 -0.176 5.943 1.00 0.00 C ATOM 593 C ASP A 38 -2.620 1.018 5.460 1.00 0.00 C ATOM 594 O ASP A 38 -1.414 0.910 5.233 1.00 0.00 O ATOM 595 CB ASP A 38 -4.173 -0.816 4.767 1.00 0.00 C ATOM 596 CG ASP A 38 -4.299 -2.322 4.909 1.00 0.00 C ATOM 597 OD1 ASP A 38 -3.715 -2.878 5.863 1.00 0.00 O ATOM 598 OD2 ASP A 38 -4.979 -2.942 4.066 1.00 0.00 O ATOM 0 H ASP A 38 -5.334 0.365 6.654 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.753 -0.912 6.372 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -5.168 -0.378 4.686 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -3.646 -0.584 3.841 1.00 0.00 H new ATOM 603 N ALA A 39 -3.286 2.158 5.313 1.00 0.00 N ATOM 604 CA ALA A 39 -2.621 3.376 4.867 1.00 0.00 C ATOM 605 C ALA A 39 -1.558 3.810 5.871 1.00 0.00 C ATOM 606 O ALA A 39 -0.584 4.472 5.510 1.00 0.00 O ATOM 607 CB ALA A 39 -3.638 4.486 4.660 1.00 0.00 C ATOM 0 H ALA A 39 -4.284 2.264 5.496 1.00 0.00 H new ATOM 0 HA ALA A 39 -2.129 3.170 3.916 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -3.128 5.390 4.327 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -4.363 4.180 3.906 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -4.154 4.686 5.599 1.00 0.00 H new ATOM 613 N TYR A 40 -1.751 3.436 7.132 1.00 0.00 N ATOM 614 CA TYR A 40 -0.810 3.786 8.187 1.00 0.00 C ATOM 615 C TYR A 40 0.459 2.947 8.085 1.00 0.00 C ATOM 616 O TYR A 40 1.569 3.480 8.077 1.00 0.00 O ATOM 617 CB TYR A 40 -1.457 3.592 9.558 1.00 0.00 C ATOM 618 CG TYR A 40 -0.550 3.949 10.712 1.00 0.00 C ATOM 619 CD1 TYR A 40 -0.485 5.251 11.193 1.00 0.00 C ATOM 620 CD2 TYR A 40 0.241 2.984 11.322 1.00 0.00 C ATOM 621 CE1 TYR A 40 0.343 5.582 12.248 1.00 0.00 C ATOM 622 CE2 TYR A 40 1.072 3.305 12.378 1.00 0.00 C ATOM 623 CZ TYR A 40 1.119 4.606 12.837 1.00 0.00 C ATOM 624 OH TYR A 40 1.945 4.931 13.888 1.00 0.00 O ATOM 0 H TYR A 40 -2.553 2.890 7.447 1.00 0.00 H new ATOM 0 HA TYR A 40 -0.539 4.835 8.066 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.359 4.201 9.614 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.768 2.552 9.660 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -1.092 6.017 10.734 1.00 0.00 H new ATOM 0 HD2 TYR A 40 0.206 1.965 10.965 1.00 0.00 H new ATOM 0 HE1 TYR A 40 0.382 6.599 12.609 1.00 0.00 H new ATOM 0 HE2 TYR A 40 1.681 2.543 12.841 1.00 0.00 H new ATOM 0 HH TYR A 40 2.422 4.130 14.189 1.00 0.00 H new ATOM 634 N ARG A 41 0.287 1.632 8.010 1.00 0.00 N ATOM 635 CA ARG A 41 1.418 0.716 7.911 1.00 0.00 C ATOM 636 C ARG A 41 2.164 0.904 6.591 1.00 0.00 C ATOM 637 O ARG A 41 3.347 0.575 6.484 1.00 0.00 O ATOM 638 CB ARG A 41 0.939 -0.732 8.031 1.00 0.00 C ATOM 639 CG ARG A 41 0.074 -0.988 9.255 1.00 0.00 C ATOM 640 CD ARG A 41 -0.494 -2.400 9.253 1.00 0.00 C ATOM 641 NE ARG A 41 -1.955 -2.403 9.258 1.00 0.00 N ATOM 642 CZ ARG A 41 -2.693 -3.510 9.293 1.00 0.00 C ATOM 643 NH1 ARG A 41 -2.113 -4.703 9.326 1.00 0.00 N ATOM 644 NH2 ARG A 41 -4.016 -3.424 9.295 1.00 0.00 N ATOM 0 H ARG A 41 -0.625 1.176 8.016 1.00 0.00 H new ATOM 0 HA ARG A 41 2.102 0.939 8.729 1.00 0.00 H new ATOM 0 HB2 ARG A 41 0.374 -0.994 7.136 1.00 0.00 H new ATOM 0 HB3 ARG A 41 1.806 -1.391 8.065 1.00 0.00 H new ATOM 0 HG2 ARG A 41 0.665 -0.834 10.158 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.743 -0.267 9.282 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -0.134 -2.934 8.374 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.127 -2.939 10.126 1.00 0.00 H new ATOM 0 HE ARG A 41 -2.437 -1.505 9.233 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -1.096 -4.776 9.325 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -2.685 -5.547 9.353 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -4.468 -2.510 9.270 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -4.582 -4.272 9.322 1.00 0.00 H new ATOM 658 N LEU A 42 1.465 1.427 5.589 1.00 0.00 N ATOM 659 CA LEU A 42 2.061 1.650 4.277 1.00 0.00 C ATOM 660 C LEU A 42 3.144 2.721 4.334 1.00 0.00 C ATOM 661 O LEU A 42 4.143 2.646 3.618 1.00 0.00 O ATOM 662 CB LEU A 42 0.984 2.048 3.266 1.00 0.00 C ATOM 663 CG LEU A 42 0.325 0.881 2.529 1.00 0.00 C ATOM 664 CD1 LEU A 42 -0.989 1.320 1.898 1.00 0.00 C ATOM 665 CD2 LEU A 42 1.265 0.319 1.473 1.00 0.00 C ATOM 0 H LEU A 42 0.486 1.704 5.660 1.00 0.00 H new ATOM 0 HA LEU A 42 2.525 0.716 3.958 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.210 2.613 3.786 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.428 2.718 2.530 1.00 0.00 H new ATOM 0 HG LEU A 42 0.111 0.094 3.252 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -1.443 0.476 1.378 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.666 1.674 2.676 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.800 2.125 1.188 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.780 -0.510 0.958 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.511 1.099 0.752 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.179 -0.035 1.950 1.00 0.00 H new ATOM 677 N GLU A 43 2.944 3.719 5.185 1.00 0.00 N ATOM 678 CA GLU A 43 3.908 4.802 5.330 1.00 0.00 C ATOM 679 C GLU A 43 5.275 4.263 5.742 1.00 0.00 C ATOM 680 O GLU A 43 6.292 4.582 5.129 1.00 0.00 O ATOM 681 CB GLU A 43 3.413 5.815 6.361 1.00 0.00 C ATOM 682 CG GLU A 43 4.160 7.139 6.321 1.00 0.00 C ATOM 683 CD GLU A 43 5.174 7.271 7.442 1.00 0.00 C ATOM 684 OE1 GLU A 43 6.308 6.776 7.276 1.00 0.00 O ATOM 685 OE2 GLU A 43 4.831 7.867 8.485 1.00 0.00 O ATOM 0 H GLU A 43 2.123 3.801 5.785 1.00 0.00 H new ATOM 0 HA GLU A 43 4.011 5.297 4.364 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.352 6.001 6.195 1.00 0.00 H new ATOM 0 HB3 GLU A 43 3.509 5.383 7.357 1.00 0.00 H new ATOM 0 HG2 GLU A 43 4.669 7.236 5.362 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.444 7.958 6.386 1.00 0.00 H new ATOM 692 N ILE A 44 5.288 3.452 6.795 1.00 0.00 N ATOM 693 CA ILE A 44 6.523 2.875 7.307 1.00 0.00 C ATOM 694 C ILE A 44 7.224 1.991 6.277 1.00 0.00 C ATOM 695 O ILE A 44 8.435 2.097 6.083 1.00 0.00 O ATOM 696 CB ILE A 44 6.255 2.045 8.573 1.00 0.00 C ATOM 697 CG1 ILE A 44 5.384 2.839 9.545 1.00 0.00 C ATOM 698 CG2 ILE A 44 7.566 1.639 9.229 1.00 0.00 C ATOM 699 CD1 ILE A 44 3.914 2.503 9.450 1.00 0.00 C ATOM 0 H ILE A 44 4.452 3.179 7.312 1.00 0.00 H new ATOM 0 HA ILE A 44 7.178 3.714 7.542 1.00 0.00 H new ATOM 0 HB ILE A 44 5.721 1.137 8.293 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.726 2.652 10.563 1.00 0.00 H new ATOM 0 HG13 ILE A 44 5.518 3.904 9.354 1.00 0.00 H new ATOM 0 HG21 ILE A 44 7.359 1.052 10.124 1.00 0.00 H new ATOM 0 HG22 ILE A 44 8.152 1.042 8.531 1.00 0.00 H new ATOM 0 HG23 ILE A 44 8.128 2.532 9.503 1.00 0.00 H new ATOM 0 HD11 ILE A 44 3.356 3.104 10.168 1.00 0.00 H new ATOM 0 HD12 ILE A 44 3.556 2.717 8.443 1.00 0.00 H new ATOM 0 HD13 ILE A 44 3.767 1.446 9.670 1.00 0.00 H new ATOM 711 N VAL A 45 6.467 1.109 5.630 1.00 0.00 N ATOM 712 CA VAL A 45 7.040 0.203 4.636 1.00 0.00 C ATOM 713 C VAL A 45 7.662 0.962 3.472 1.00 0.00 C ATOM 714 O VAL A 45 8.741 0.612 2.994 1.00 0.00 O ATOM 715 CB VAL A 45 5.986 -0.772 4.079 1.00 0.00 C ATOM 716 CG1 VAL A 45 5.588 -1.791 5.134 1.00 0.00 C ATOM 717 CG2 VAL A 45 4.773 -0.013 3.573 1.00 0.00 C ATOM 0 H VAL A 45 5.463 1.002 5.774 1.00 0.00 H new ATOM 0 HA VAL A 45 7.816 -0.361 5.154 1.00 0.00 H new ATOM 0 HB VAL A 45 6.424 -1.310 3.239 1.00 0.00 H new ATOM 0 HG11 VAL A 45 4.843 -2.470 4.721 1.00 0.00 H new ATOM 0 HG12 VAL A 45 6.466 -2.359 5.441 1.00 0.00 H new ATOM 0 HG13 VAL A 45 5.169 -1.275 5.998 1.00 0.00 H new ATOM 0 HG21 VAL A 45 4.039 -0.718 3.183 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.331 0.555 4.392 1.00 0.00 H new ATOM 0 HG23 VAL A 45 5.076 0.670 2.780 1.00 0.00 H new ATOM 727 N THR A 46 6.971 1.998 3.013 1.00 0.00 N ATOM 728 CA THR A 46 7.448 2.803 1.898 1.00 0.00 C ATOM 729 C THR A 46 8.508 3.816 2.339 1.00 0.00 C ATOM 730 O THR A 46 8.936 4.656 1.548 1.00 0.00 O ATOM 731 CB THR A 46 6.272 3.533 1.252 1.00 0.00 C ATOM 732 OG1 THR A 46 5.493 4.197 2.233 1.00 0.00 O ATOM 733 CG2 THR A 46 5.350 2.614 0.480 1.00 0.00 C ATOM 0 H THR A 46 6.076 2.300 3.398 1.00 0.00 H new ATOM 0 HA THR A 46 7.912 2.132 1.175 1.00 0.00 H new ATOM 0 HB THR A 46 6.719 4.243 0.556 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.686 3.673 2.419 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.536 3.195 0.047 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.909 2.123 -0.316 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.940 1.861 1.153 1.00 0.00 H new ATOM 741 N ALA A 47 8.933 3.734 3.600 1.00 0.00 N ATOM 742 CA ALA A 47 9.942 4.646 4.126 1.00 0.00 C ATOM 743 C ALA A 47 9.426 6.079 4.153 1.00 0.00 C ATOM 744 O ALA A 47 10.193 7.030 3.994 1.00 0.00 O ATOM 745 CB ALA A 47 11.218 4.558 3.301 1.00 0.00 C ATOM 0 H ALA A 47 8.594 3.046 4.273 1.00 0.00 H new ATOM 0 HA ALA A 47 10.165 4.348 5.151 1.00 0.00 H new ATOM 0 HB1 ALA A 47 11.961 5.245 3.706 1.00 0.00 H new ATOM 0 HB2 ALA A 47 11.606 3.540 3.338 1.00 0.00 H new ATOM 0 HB3 ALA A 47 11.002 4.826 2.267 1.00 0.00 H new ATOM 751 N GLY A 48 8.123 6.229 4.360 1.00 0.00 N ATOM 752 CA GLY A 48 7.527 7.551 4.409 1.00 0.00 C ATOM 753 C GLY A 48 7.292 8.138 3.030 1.00 0.00 C ATOM 754 O GLY A 48 7.256 9.358 2.867 1.00 0.00 O ATOM 0 H GLY A 48 7.468 5.459 4.495 1.00 0.00 H new ATOM 0 HA2 GLY A 48 6.578 7.498 4.943 1.00 0.00 H new ATOM 0 HA3 GLY A 48 8.176 8.217 4.977 1.00 0.00 H new ATOM 758 N ALA A 49 7.130 7.272 2.036 1.00 0.00 N ATOM 759 CA ALA A 49 6.895 7.716 0.668 1.00 0.00 C ATOM 760 C ALA A 49 5.503 8.318 0.521 1.00 0.00 C ATOM 761 O ALA A 49 5.291 9.235 -0.273 1.00 0.00 O ATOM 762 CB ALA A 49 7.077 6.560 -0.302 1.00 0.00 C ATOM 0 H ALA A 49 7.157 6.259 2.152 1.00 0.00 H new ATOM 0 HA ALA A 49 7.626 8.490 0.432 1.00 0.00 H new ATOM 0 HB1 ALA A 49 6.898 6.907 -1.320 1.00 0.00 H new ATOM 0 HB2 ALA A 49 8.094 6.176 -0.223 1.00 0.00 H new ATOM 0 HB3 ALA A 49 6.370 5.767 -0.060 1.00 0.00 H new ATOM 768 N LEU A 50 4.556 7.801 1.297 1.00 0.00 N ATOM 769 CA LEU A 50 3.182 8.286 1.258 1.00 0.00 C ATOM 770 C LEU A 50 2.769 8.849 2.615 1.00 0.00 C ATOM 771 O LEU A 50 2.742 8.130 3.614 1.00 0.00 O ATOM 772 CB LEU A 50 2.232 7.160 0.848 1.00 0.00 C ATOM 773 CG LEU A 50 2.535 6.520 -0.509 1.00 0.00 C ATOM 774 CD1 LEU A 50 2.289 5.018 -0.458 1.00 0.00 C ATOM 775 CD2 LEU A 50 1.694 7.164 -1.600 1.00 0.00 C ATOM 0 H LEU A 50 4.716 7.044 1.962 1.00 0.00 H new ATOM 0 HA LEU A 50 3.124 9.085 0.519 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.261 6.384 1.613 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.215 7.552 0.829 1.00 0.00 H new ATOM 0 HG LEU A 50 3.587 6.687 -0.742 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.510 4.580 -1.431 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.935 4.569 0.297 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.246 4.829 -0.203 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.922 6.697 -2.558 1.00 0.00 H new ATOM 0 HD22 LEU A 50 0.637 7.028 -1.372 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.920 8.229 -1.652 1.00 0.00 H new ATOM 787 N LYS A 51 2.452 10.139 2.645 1.00 0.00 N ATOM 788 CA LYS A 51 2.042 10.798 3.881 1.00 0.00 C ATOM 789 C LYS A 51 0.579 10.509 4.197 1.00 0.00 C ATOM 790 O LYS A 51 -0.314 10.843 3.418 1.00 0.00 O ATOM 791 CB LYS A 51 2.264 12.307 3.775 1.00 0.00 C ATOM 792 CG LYS A 51 2.538 12.976 5.111 1.00 0.00 C ATOM 793 CD LYS A 51 2.325 14.479 5.038 1.00 0.00 C ATOM 794 CE LYS A 51 0.853 14.840 5.158 1.00 0.00 C ATOM 795 NZ LYS A 51 0.406 14.886 6.578 1.00 0.00 N ATOM 0 H LYS A 51 2.471 10.749 1.828 1.00 0.00 H new ATOM 0 HA LYS A 51 2.653 10.402 4.692 1.00 0.00 H new ATOM 0 HB2 LYS A 51 3.102 12.496 3.104 1.00 0.00 H new ATOM 0 HB3 LYS A 51 1.384 12.764 3.323 1.00 0.00 H new ATOM 0 HG2 LYS A 51 1.883 12.552 5.872 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.562 12.768 5.420 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.886 14.966 5.835 1.00 0.00 H new ATOM 0 HD3 LYS A 51 2.718 14.858 4.094 1.00 0.00 H new ATOM 0 HE2 LYS A 51 0.678 15.809 4.691 1.00 0.00 H new ATOM 0 HE3 LYS A 51 0.255 14.110 4.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -0.630 14.967 6.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 0.702 14.015 7.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 0.834 15.708 7.050 1.00 0.00 H new ATOM 809 N TYR A 52 0.341 9.885 5.347 1.00 0.00 N ATOM 810 CA TYR A 52 -1.013 9.550 5.771 1.00 0.00 C ATOM 811 C TYR A 52 -1.858 10.807 5.947 1.00 0.00 C ATOM 812 O TYR A 52 -1.382 11.820 6.463 1.00 0.00 O ATOM 813 CB TYR A 52 -0.975 8.762 7.081 1.00 0.00 C ATOM 814 CG TYR A 52 -2.256 8.014 7.381 1.00 0.00 C ATOM 815 CD1 TYR A 52 -3.385 8.683 7.838 1.00 0.00 C ATOM 816 CD2 TYR A 52 -2.333 6.638 7.210 1.00 0.00 C ATOM 817 CE1 TYR A 52 -4.554 8.001 8.116 1.00 0.00 C ATOM 818 CE2 TYR A 52 -3.499 5.949 7.485 1.00 0.00 C ATOM 819 CZ TYR A 52 -4.606 6.636 7.938 1.00 0.00 C ATOM 820 OH TYR A 52 -5.767 5.953 8.213 1.00 0.00 O ATOM 0 H TYR A 52 1.070 9.601 6.002 1.00 0.00 H new ATOM 0 HA TYR A 52 -1.468 8.936 4.994 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.150 8.050 7.042 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.765 9.449 7.901 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.348 9.753 7.978 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -1.467 6.097 6.856 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -5.423 8.535 8.471 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.543 4.879 7.346 1.00 0.00 H new ATOM 0 HH TYR A 52 -5.596 5.282 8.907 1.00 0.00 H new ATOM 830 N GLN A 53 -3.113 10.733 5.520 1.00 0.00 N ATOM 831 CA GLN A 53 -4.030 11.861 5.634 1.00 0.00 C ATOM 832 C GLN A 53 -5.378 11.406 6.179 1.00 0.00 C ATOM 833 O GLN A 53 -5.996 10.488 5.643 1.00 0.00 O ATOM 834 CB GLN A 53 -4.217 12.534 4.273 1.00 0.00 C ATOM 835 CG GLN A 53 -3.219 13.647 4.001 1.00 0.00 C ATOM 836 CD GLN A 53 -3.359 14.805 4.970 1.00 0.00 C ATOM 837 OE1 GLN A 53 -4.323 14.879 5.731 1.00 0.00 O ATOM 838 NE2 GLN A 53 -2.393 15.716 4.945 1.00 0.00 N ATOM 0 H GLN A 53 -3.520 9.902 5.091 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.599 12.581 6.329 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -4.130 11.781 3.490 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -5.227 12.941 4.214 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -2.207 13.246 4.063 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -3.355 14.011 2.983 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -1.612 15.614 4.297 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -2.432 16.518 5.574 1.00 0.00 H new ATOM 847 N GLU A 54 -5.829 12.052 7.251 1.00 0.00 N ATOM 848 CA GLU A 54 -7.104 11.706 7.870 1.00 0.00 C ATOM 849 C GLU A 54 -8.252 12.496 7.247 1.00 0.00 C ATOM 850 O GLU A 54 -9.100 13.040 7.955 1.00 0.00 O ATOM 851 CB GLU A 54 -7.047 11.965 9.377 1.00 0.00 C ATOM 852 CG GLU A 54 -6.808 13.423 9.735 1.00 0.00 C ATOM 853 CD GLU A 54 -6.727 13.649 11.232 1.00 0.00 C ATOM 854 OE1 GLU A 54 -6.071 12.839 11.920 1.00 0.00 O ATOM 855 OE2 GLU A 54 -7.316 14.638 11.717 1.00 0.00 O ATOM 0 H GLU A 54 -5.331 12.816 7.708 1.00 0.00 H new ATOM 0 HA GLU A 54 -7.287 10.646 7.695 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -7.983 11.637 9.829 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.253 11.358 9.812 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -5.882 13.761 9.269 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -7.613 14.031 9.322 1.00 0.00 H new ATOM 862 N ASN A 55 -8.278 12.551 5.918 1.00 0.00 N ATOM 863 CA ASN A 55 -9.328 13.269 5.206 1.00 0.00 C ATOM 864 C ASN A 55 -10.500 12.347 4.907 1.00 0.00 C ATOM 865 O ASN A 55 -11.640 12.639 5.263 1.00 0.00 O ATOM 866 CB ASN A 55 -8.780 13.858 3.904 1.00 0.00 C ATOM 867 CG ASN A 55 -7.654 14.844 4.144 1.00 0.00 C ATOM 868 OD1 ASN A 55 -6.579 14.733 3.554 1.00 0.00 O ATOM 869 ND2 ASN A 55 -7.896 15.818 5.013 1.00 0.00 N ATOM 0 H ASN A 55 -7.585 12.108 5.315 1.00 0.00 H new ATOM 0 HA ASN A 55 -9.678 14.082 5.842 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -8.422 13.050 3.266 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -9.587 14.356 3.366 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -7.176 16.512 5.214 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -8.802 15.872 5.479 1.00 0.00 H new ATOM 876 N ALA A 56 -10.210 11.228 4.251 1.00 0.00 N ATOM 877 CA ALA A 56 -11.240 10.255 3.902 1.00 0.00 C ATOM 878 C ALA A 56 -11.440 9.236 5.023 1.00 0.00 C ATOM 879 O ALA A 56 -12.460 8.560 5.083 1.00 0.00 O ATOM 880 CB ALA A 56 -10.880 9.550 2.603 1.00 0.00 C ATOM 0 H ALA A 56 -9.270 10.972 3.950 1.00 0.00 H new ATOM 0 HA ALA A 56 -12.179 10.791 3.765 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -11.657 8.827 2.354 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -10.797 10.284 1.801 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -9.928 9.033 2.721 1.00 0.00 H new ATOM 886 N TYR A 57 -10.450 9.135 5.911 1.00 0.00 N ATOM 887 CA TYR A 57 -10.520 8.201 7.028 1.00 0.00 C ATOM 888 C TYR A 57 -11.380 8.764 8.159 1.00 0.00 C ATOM 889 O TYR A 57 -11.920 8.013 8.970 1.00 0.00 O ATOM 890 CB TYR A 57 -9.117 7.894 7.547 1.00 0.00 C ATOM 891 CG TYR A 57 -8.170 7.410 6.472 1.00 0.00 C ATOM 892 CD1 TYR A 57 -8.524 6.367 5.626 1.00 0.00 C ATOM 893 CD2 TYR A 57 -6.921 7.996 6.304 1.00 0.00 C ATOM 894 CE1 TYR A 57 -7.662 5.922 4.643 1.00 0.00 C ATOM 895 CE2 TYR A 57 -6.052 7.557 5.322 1.00 0.00 C ATOM 896 CZ TYR A 57 -6.426 6.520 4.494 1.00 0.00 C ATOM 897 OH TYR A 57 -5.562 6.080 3.517 1.00 0.00 O ATOM 0 H TYR A 57 -9.594 9.688 5.876 1.00 0.00 H new ATOM 0 HA TYR A 57 -10.981 7.280 6.671 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.704 8.792 8.007 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -9.185 7.137 8.329 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -9.489 5.896 5.739 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -6.624 8.808 6.951 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -7.953 5.110 3.993 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -5.085 8.024 5.204 1.00 0.00 H new ATOM 0 HH TYR A 57 -6.053 5.534 2.868 1.00 0.00 H new ATOM 907 N ARG A 58 -11.500 10.088 8.205 1.00 0.00 N ATOM 908 CA ARG A 58 -12.290 10.748 9.235 1.00 0.00 C ATOM 909 C ARG A 58 -13.770 10.697 8.892 1.00 0.00 C ATOM 910 O ARG A 58 -14.560 10.042 9.579 1.00 0.00 O ATOM 911 CB ARG A 58 -11.840 12.201 9.398 1.00 0.00 C ATOM 912 CG ARG A 58 -12.610 12.964 10.463 1.00 0.00 C ATOM 913 CD ARG A 58 -12.070 12.671 11.854 1.00 0.00 C ATOM 914 NE ARG A 58 -12.470 11.346 12.325 1.00 0.00 N ATOM 915 CZ ARG A 58 -11.890 10.719 13.345 1.00 0.00 C ATOM 916 NH1 ARG A 58 -10.890 11.293 14.002 1.00 0.00 N ATOM 917 NH2 ARG A 58 -12.300 9.513 13.708 1.00 0.00 N ATOM 0 H ARG A 58 -11.059 10.723 7.540 1.00 0.00 H new ATOM 0 HA ARG A 58 -12.134 10.221 10.176 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -10.779 12.218 9.648 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -11.951 12.716 8.444 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -12.546 14.034 10.264 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -13.665 12.693 10.416 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -10.982 12.740 11.843 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -12.430 13.428 12.550 1.00 0.00 H new ATOM 0 HE ARG A 58 -13.237 10.876 11.844 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -10.563 12.219 13.726 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -10.448 10.808 14.783 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -13.064 9.061 13.205 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -11.852 9.036 14.491 1.00 0.00 H new ATOM 931 N GLN A 59 -14.150 11.393 7.826 1.00 0.00 N ATOM 932 CA GLN A 59 -15.540 11.427 7.390 1.00 0.00 C ATOM 933 C GLN A 59 -15.670 10.956 5.944 1.00 0.00 C ATOM 934 O GLN A 59 -15.390 11.707 5.009 1.00 0.00 O ATOM 935 CB GLN A 59 -16.110 12.842 7.528 1.00 0.00 C ATOM 936 CG GLN A 59 -17.620 12.908 7.411 1.00 0.00 C ATOM 937 CD GLN A 59 -18.310 12.993 8.760 1.00 0.00 C ATOM 938 OE1 GLN A 59 -18.820 14.045 9.144 1.00 0.00 O ATOM 939 NE2 GLN A 59 -18.330 11.882 9.486 1.00 0.00 N ATOM 0 H GLN A 59 -13.514 11.942 7.248 1.00 0.00 H new ATOM 0 HA GLN A 59 -16.108 10.750 8.028 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -15.812 13.251 8.493 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -15.667 13.478 6.761 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -17.896 13.775 6.811 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -17.978 12.026 6.880 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -17.895 11.032 9.129 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -18.781 11.879 10.401 1.00 0.00 H new ATOM 948 N ALA A 60 -16.090 9.707 5.770 1.00 0.00 N ATOM 949 CA ALA A 60 -16.260 9.135 4.440 1.00 0.00 C ATOM 950 C ALA A 60 -16.990 7.799 4.504 1.00 0.00 C ATOM 951 O ALA A 60 -16.520 6.852 5.132 1.00 0.00 O ATOM 952 CB ALA A 60 -14.900 8.966 3.768 1.00 0.00 C ATOM 0 H ALA A 60 -16.319 9.072 6.534 1.00 0.00 H new ATOM 0 HA ALA A 60 -16.868 9.820 3.849 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -15.036 8.538 2.775 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -14.414 9.938 3.681 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -14.278 8.301 4.368 1.00 0.00 H new ATOM 958 N ALA A 61 -18.140 7.731 3.851 1.00 0.00 N ATOM 959 CA ALA A 61 -18.940 6.511 3.834 1.00 0.00 C ATOM 960 C ALA A 61 -19.050 5.946 2.421 1.00 0.00 C ATOM 961 O ALA A 61 -18.660 4.777 2.221 1.00 0.00 O ATOM 962 CB ALA A 61 -20.330 6.777 4.405 1.00 0.00 C ATOM 963 OXT ALA A 61 -19.530 6.677 1.527 1.00 0.00 O ATOM 0 H ALA A 61 -18.543 8.506 3.324 1.00 0.00 H new ATOM 0 HA ALA A 61 -18.438 5.772 4.458 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -20.914 5.857 4.385 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -20.240 7.127 5.433 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -20.830 7.537 3.805 1.00 0.00 H new TER 969 ALA A 61