USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 371 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 Single : A 1 ARG N :NH3+ 139:sc= 0.00664 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 CYS SG : rot 73:sc= 0.0858 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -0.648 K(o=-0.65,f=-1.2) USER MOD Single : A 41 GLN : amide:sc= -0.0249 K(o=-0.025,f=-0.86) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.0213 USER MOD Single : A 46 HIS : no HD1:sc=-0.00136 X(o=-0.0014,f=-0.0014) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 27.628 10.518 4.497 1.00 0.00 N ATOM 2 CA ARG A 1 27.966 11.414 3.355 1.00 0.00 C ATOM 3 C ARG A 1 27.676 12.857 3.754 1.00 0.00 C ATOM 4 O ARG A 1 26.625 13.154 4.324 1.00 0.00 O ATOM 5 CB ARG A 1 27.124 11.018 2.140 1.00 0.00 C ATOM 6 CG ARG A 1 27.617 11.771 0.903 1.00 0.00 C ATOM 7 CD ARG A 1 26.742 11.404 -0.298 1.00 0.00 C ATOM 8 NE ARG A 1 27.281 12.005 -1.520 1.00 0.00 N ATOM 9 CZ ARG A 1 28.217 11.420 -2.283 1.00 0.00 C ATOM 10 NH1 ARG A 1 28.725 10.247 -1.991 1.00 0.00 N ATOM 11 NH2 ARG A 1 28.638 12.039 -3.352 1.00 0.00 N ATOM 0 H1 ARG A 1 27.156 9.663 4.140 1.00 0.00 H new ATOM 0 H2 ARG A 1 28.499 10.249 4.997 1.00 0.00 H new ATOM 0 H3 ARG A 1 26.993 11.016 5.153 1.00 0.00 H new ATOM 0 HA ARG A 1 29.021 11.320 3.100 1.00 0.00 H new ATOM 0 HB2 ARG A 1 27.191 9.943 1.974 1.00 0.00 H new ATOM 0 HB3 ARG A 1 26.074 11.247 2.323 1.00 0.00 H new ATOM 0 HG2 ARG A 1 27.580 12.846 1.079 1.00 0.00 H new ATOM 0 HG3 ARG A 1 28.657 11.517 0.700 1.00 0.00 H new ATOM 0 HD2 ARG A 1 26.697 10.320 -0.406 1.00 0.00 H new ATOM 0 HD3 ARG A 1 25.722 11.751 -0.133 1.00 0.00 H new ATOM 0 HE ARG A 1 26.926 12.917 -1.806 1.00 0.00 H new ATOM 0 HH11 ARG A 1 28.410 9.747 -1.159 1.00 0.00 H new ATOM 0 HH12 ARG A 1 29.435 9.834 -2.596 1.00 0.00 H new ATOM 0 HH21 ARG A 1 28.256 12.953 -3.596 1.00 0.00 H new ATOM 0 HH22 ARG A 1 29.349 11.609 -3.944 1.00 0.00 H new ATOM 25 N SER A 2 28.612 13.753 3.453 1.00 0.00 N ATOM 26 CA SER A 2 28.476 15.149 3.853 1.00 0.00 C ATOM 27 C SER A 2 27.185 15.753 3.309 1.00 0.00 C ATOM 28 O SER A 2 26.751 15.433 2.202 1.00 0.00 O ATOM 29 CB SER A 2 29.670 15.954 3.342 1.00 0.00 C ATOM 30 OG SER A 2 30.869 15.387 3.856 1.00 0.00 O ATOM 0 H SER A 2 29.466 13.539 2.938 1.00 0.00 H new ATOM 0 HA SER A 2 28.444 15.188 4.942 1.00 0.00 H new ATOM 0 HB2 SER A 2 29.689 15.948 2.252 1.00 0.00 H new ATOM 0 HB3 SER A 2 29.583 16.995 3.654 1.00 0.00 H new ATOM 0 HG SER A 2 31.639 15.898 3.530 1.00 0.00 H new ATOM 36 N LEU A 3 26.580 16.633 4.101 1.00 0.00 N ATOM 37 CA LEU A 3 25.351 17.311 3.695 1.00 0.00 C ATOM 38 C LEU A 3 25.601 18.284 2.541 1.00 0.00 C ATOM 39 O LEU A 3 24.738 18.470 1.683 1.00 0.00 O ATOM 40 CB LEU A 3 24.764 18.078 4.884 1.00 0.00 C ATOM 41 CG LEU A 3 24.495 17.118 6.045 1.00 0.00 C ATOM 42 CD1 LEU A 3 24.016 17.912 7.261 1.00 0.00 C ATOM 43 CD2 LEU A 3 23.412 16.113 5.643 1.00 0.00 C ATOM 0 H LEU A 3 26.919 16.894 5.027 1.00 0.00 H new ATOM 0 HA LEU A 3 24.648 16.550 3.356 1.00 0.00 H new ATOM 0 HB2 LEU A 3 25.455 18.859 5.200 1.00 0.00 H new ATOM 0 HB3 LEU A 3 23.839 18.572 4.588 1.00 0.00 H new ATOM 0 HG LEU A 3 25.413 16.585 6.291 1.00 0.00 H new ATOM 0 HD11 LEU A 3 23.824 17.229 8.089 1.00 0.00 H new ATOM 0 HD12 LEU A 3 24.783 18.629 7.553 1.00 0.00 H new ATOM 0 HD13 LEU A 3 23.099 18.444 7.010 1.00 0.00 H new ATOM 0 HD21 LEU A 3 23.223 15.431 6.472 1.00 0.00 H new ATOM 0 HD22 LEU A 3 22.494 16.647 5.396 1.00 0.00 H new ATOM 0 HD23 LEU A 3 23.747 15.545 4.775 1.00 0.00 H new ATOM 55 N LEU A 4 26.779 18.901 2.521 1.00 0.00 N ATOM 56 CA LEU A 4 27.091 19.906 1.509 1.00 0.00 C ATOM 57 C LEU A 4 26.932 19.334 0.103 1.00 0.00 C ATOM 58 O LEU A 4 26.470 20.021 -0.807 1.00 0.00 O ATOM 59 CB LEU A 4 28.527 20.403 1.701 1.00 0.00 C ATOM 60 CG LEU A 4 28.805 21.562 0.742 1.00 0.00 C ATOM 61 CD1 LEU A 4 28.024 22.798 1.194 1.00 0.00 C ATOM 62 CD2 LEU A 4 30.302 21.878 0.748 1.00 0.00 C ATOM 0 H LEU A 4 27.529 18.725 3.189 1.00 0.00 H new ATOM 0 HA LEU A 4 26.394 20.736 1.624 1.00 0.00 H new ATOM 0 HB2 LEU A 4 28.675 20.727 2.731 1.00 0.00 H new ATOM 0 HB3 LEU A 4 29.231 19.591 1.518 1.00 0.00 H new ATOM 0 HG LEU A 4 28.494 21.283 -0.265 1.00 0.00 H new ATOM 0 HD11 LEU A 4 28.222 23.624 0.511 1.00 0.00 H new ATOM 0 HD12 LEU A 4 26.957 22.575 1.193 1.00 0.00 H new ATOM 0 HD13 LEU A 4 28.336 23.077 2.200 1.00 0.00 H new ATOM 0 HD21 LEU A 4 30.502 22.704 0.065 1.00 0.00 H new ATOM 0 HD22 LEU A 4 30.611 22.157 1.755 1.00 0.00 H new ATOM 0 HD23 LEU A 4 30.861 20.999 0.428 1.00 0.00 H new ATOM 74 N GLU A 5 27.316 18.073 -0.070 1.00 0.00 N ATOM 75 CA GLU A 5 27.219 17.429 -1.376 1.00 0.00 C ATOM 76 C GLU A 5 25.770 17.389 -1.858 1.00 0.00 C ATOM 77 O GLU A 5 25.500 17.556 -3.047 1.00 0.00 O ATOM 78 CB GLU A 5 27.788 16.012 -1.293 1.00 0.00 C ATOM 79 CG GLU A 5 29.279 16.090 -0.944 1.00 0.00 C ATOM 80 CD GLU A 5 29.935 14.706 -0.923 1.00 0.00 C ATOM 81 OE1 GLU A 5 29.229 13.710 -0.969 1.00 0.00 O ATOM 82 OE2 GLU A 5 31.153 14.663 -0.859 1.00 0.00 O ATOM 0 H GLU A 5 27.694 17.481 0.670 1.00 0.00 H new ATOM 0 HA GLU A 5 27.798 18.009 -2.095 1.00 0.00 H new ATOM 0 HB2 GLU A 5 27.254 15.436 -0.537 1.00 0.00 H new ATOM 0 HB3 GLU A 5 27.651 15.495 -2.243 1.00 0.00 H new ATOM 0 HG2 GLU A 5 29.789 16.722 -1.671 1.00 0.00 H new ATOM 0 HG3 GLU A 5 29.399 16.563 0.030 1.00 0.00 H new ATOM 89 N GLY A 6 24.840 17.169 -0.932 1.00 0.00 N ATOM 90 CA GLY A 6 23.418 17.217 -1.259 1.00 0.00 C ATOM 91 C GLY A 6 22.971 16.004 -2.071 1.00 0.00 C ATOM 92 O GLY A 6 22.075 16.110 -2.908 1.00 0.00 O ATOM 0 H GLY A 6 25.044 16.957 0.045 1.00 0.00 H new ATOM 0 HA2 GLY A 6 22.837 17.270 -0.338 1.00 0.00 H new ATOM 0 HA3 GLY A 6 23.207 18.126 -1.822 1.00 0.00 H new ATOM 96 N GLU A 7 23.593 14.852 -1.828 1.00 0.00 N ATOM 97 CA GLU A 7 23.214 13.623 -2.520 1.00 0.00 C ATOM 98 C GLU A 7 22.633 12.616 -1.533 1.00 0.00 C ATOM 99 O GLU A 7 23.135 12.468 -0.418 1.00 0.00 O ATOM 100 CB GLU A 7 24.433 13.013 -3.213 1.00 0.00 C ATOM 101 CG GLU A 7 23.987 11.838 -4.093 1.00 0.00 C ATOM 102 CD GLU A 7 25.177 11.125 -4.746 1.00 0.00 C ATOM 103 OE1 GLU A 7 26.312 11.509 -4.503 1.00 0.00 O ATOM 104 OE2 GLU A 7 24.930 10.190 -5.490 1.00 0.00 O ATOM 0 H GLU A 7 24.357 14.744 -1.161 1.00 0.00 H new ATOM 0 HA GLU A 7 22.458 13.866 -3.267 1.00 0.00 H new ATOM 0 HB2 GLU A 7 24.934 13.767 -3.821 1.00 0.00 H new ATOM 0 HB3 GLU A 7 25.154 12.672 -2.470 1.00 0.00 H new ATOM 0 HG2 GLU A 7 23.425 11.126 -3.489 1.00 0.00 H new ATOM 0 HG3 GLU A 7 23.312 12.201 -4.868 1.00 0.00 H new ATOM 111 N ILE A 8 21.575 11.924 -1.949 1.00 0.00 N ATOM 112 CA ILE A 8 20.923 10.932 -1.097 1.00 0.00 C ATOM 113 C ILE A 8 21.285 9.523 -1.596 1.00 0.00 C ATOM 114 O ILE A 8 21.116 9.260 -2.789 1.00 0.00 O ATOM 115 CB ILE A 8 19.402 11.186 -1.133 1.00 0.00 C ATOM 116 CG1 ILE A 8 18.684 10.432 0.005 1.00 0.00 C ATOM 117 CG2 ILE A 8 18.792 10.845 -2.499 1.00 0.00 C ATOM 118 CD1 ILE A 8 18.663 8.905 -0.178 1.00 0.00 C ATOM 0 H ILE A 8 21.151 12.032 -2.870 1.00 0.00 H new ATOM 0 HA ILE A 8 21.261 11.013 -0.064 1.00 0.00 H new ATOM 0 HB ILE A 8 19.252 12.254 -0.976 1.00 0.00 H new ATOM 0 HG12 ILE A 8 19.173 10.669 0.950 1.00 0.00 H new ATOM 0 HG13 ILE A 8 17.658 10.794 0.077 1.00 0.00 H new ATOM 0 HG21 ILE A 8 17.720 11.039 -2.477 1.00 0.00 H new ATOM 0 HG22 ILE A 8 19.257 11.461 -3.269 1.00 0.00 H new ATOM 0 HG23 ILE A 8 18.965 9.792 -2.722 1.00 0.00 H new ATOM 0 HD11 ILE A 8 18.141 8.445 0.661 1.00 0.00 H new ATOM 0 HD12 ILE A 8 18.147 8.657 -1.106 1.00 0.00 H new ATOM 0 HD13 ILE A 8 19.685 8.529 -0.220 1.00 0.00 H new ATOM 130 N PRO A 9 21.769 8.618 -0.762 1.00 0.00 N ATOM 131 CA PRO A 9 22.106 7.237 -1.231 1.00 0.00 C ATOM 132 C PRO A 9 20.855 6.441 -1.588 1.00 0.00 C ATOM 133 O PRO A 9 20.284 5.752 -0.741 1.00 0.00 O ATOM 134 CB PRO A 9 22.841 6.598 -0.051 1.00 0.00 C ATOM 135 CG PRO A 9 22.361 7.334 1.150 1.00 0.00 C ATOM 136 CD PRO A 9 22.055 8.756 0.682 1.00 0.00 C ATOM 0 HA PRO A 9 22.709 7.255 -2.139 1.00 0.00 H new ATOM 0 HB2 PRO A 9 22.617 5.534 0.023 1.00 0.00 H new ATOM 0 HB3 PRO A 9 23.921 6.689 -0.163 1.00 0.00 H new ATOM 0 HG2 PRO A 9 21.472 6.861 1.567 1.00 0.00 H new ATOM 0 HG3 PRO A 9 23.118 7.336 1.934 1.00 0.00 H new ATOM 0 HD2 PRO A 9 21.203 9.175 1.217 1.00 0.00 H new ATOM 0 HD3 PRO A 9 22.900 9.422 0.857 1.00 0.00 H new ATOM 144 N PHE A 10 20.433 6.538 -2.847 1.00 0.00 N ATOM 145 CA PHE A 10 19.244 5.825 -3.312 1.00 0.00 C ATOM 146 C PHE A 10 19.300 4.334 -2.950 1.00 0.00 C ATOM 147 O PHE A 10 18.322 3.800 -2.426 1.00 0.00 O ATOM 148 CB PHE A 10 19.080 6.019 -4.828 1.00 0.00 C ATOM 149 CG PHE A 10 18.146 7.150 -5.193 1.00 0.00 C ATOM 150 CD1 PHE A 10 18.581 8.477 -5.090 1.00 0.00 C ATOM 151 CD2 PHE A 10 16.847 6.870 -5.633 1.00 0.00 C ATOM 152 CE1 PHE A 10 17.716 9.524 -5.428 1.00 0.00 C ATOM 153 CE2 PHE A 10 15.982 7.918 -5.972 1.00 0.00 C ATOM 154 CZ PHE A 10 16.416 9.245 -5.869 1.00 0.00 C ATOM 0 H PHE A 10 20.894 7.101 -3.562 1.00 0.00 H new ATOM 0 HA PHE A 10 18.374 6.243 -2.806 1.00 0.00 H new ATOM 0 HB2 PHE A 10 20.058 6.209 -5.270 1.00 0.00 H new ATOM 0 HB3 PHE A 10 18.706 5.094 -5.266 1.00 0.00 H new ATOM 0 HD1 PHE A 10 19.583 8.692 -4.750 1.00 0.00 H new ATOM 0 HD2 PHE A 10 16.512 5.846 -5.711 1.00 0.00 H new ATOM 0 HE1 PHE A 10 18.051 10.548 -5.349 1.00 0.00 H new ATOM 0 HE2 PHE A 10 14.980 7.702 -6.313 1.00 0.00 H new ATOM 0 HZ PHE A 10 15.749 10.053 -6.129 1.00 0.00 H new ATOM 164 N PRO A 11 20.388 3.649 -3.225 1.00 0.00 N ATOM 165 CA PRO A 11 20.554 2.232 -2.790 1.00 0.00 C ATOM 166 C PRO A 11 21.285 2.128 -1.447 1.00 0.00 C ATOM 167 O PRO A 11 22.515 2.052 -1.427 1.00 0.00 O ATOM 168 CB PRO A 11 21.402 1.645 -3.915 1.00 0.00 C ATOM 169 CG PRO A 11 22.298 2.763 -4.332 1.00 0.00 C ATOM 170 CD PRO A 11 21.561 4.069 -4.017 1.00 0.00 C ATOM 0 HA PRO A 11 19.605 1.719 -2.633 1.00 0.00 H new ATOM 0 HB2 PRO A 11 21.976 0.784 -3.572 1.00 0.00 H new ATOM 0 HB3 PRO A 11 20.781 1.304 -4.743 1.00 0.00 H new ATOM 0 HG2 PRO A 11 23.247 2.717 -3.797 1.00 0.00 H new ATOM 0 HG3 PRO A 11 22.528 2.697 -5.395 1.00 0.00 H new ATOM 0 HD2 PRO A 11 22.194 4.756 -3.455 1.00 0.00 H new ATOM 0 HD3 PRO A 11 21.260 4.585 -4.929 1.00 0.00 H new ATOM 178 N PRO A 12 20.578 2.094 -0.336 1.00 0.00 N ATOM 179 CA PRO A 12 21.236 2.116 1.007 1.00 0.00 C ATOM 180 C PRO A 12 22.251 0.989 1.184 1.00 0.00 C ATOM 181 O PRO A 12 23.448 1.236 1.308 1.00 0.00 O ATOM 182 CB PRO A 12 20.080 1.983 2.010 1.00 0.00 C ATOM 183 CG PRO A 12 18.919 1.479 1.224 1.00 0.00 C ATOM 184 CD PRO A 12 19.111 2.004 -0.195 1.00 0.00 C ATOM 0 HA PRO A 12 21.811 3.031 1.148 1.00 0.00 H new ATOM 0 HB2 PRO A 12 20.337 1.294 2.814 1.00 0.00 H new ATOM 0 HB3 PRO A 12 19.852 2.943 2.474 1.00 0.00 H new ATOM 0 HG2 PRO A 12 18.884 0.390 1.235 1.00 0.00 H new ATOM 0 HG3 PRO A 12 17.979 1.833 1.647 1.00 0.00 H new ATOM 0 HD2 PRO A 12 18.678 1.330 -0.934 1.00 0.00 H new ATOM 0 HD3 PRO A 12 18.635 2.975 -0.331 1.00 0.00 H new ATOM 192 N THR A 13 21.774 -0.250 1.175 1.00 0.00 N ATOM 193 CA THR A 13 22.642 -1.396 1.451 1.00 0.00 C ATOM 194 C THR A 13 23.790 -1.529 0.443 1.00 0.00 C ATOM 195 O THR A 13 24.819 -2.128 0.756 1.00 0.00 O ATOM 196 CB THR A 13 21.817 -2.685 1.443 1.00 0.00 C ATOM 197 OG1 THR A 13 21.258 -2.879 0.152 1.00 0.00 O ATOM 198 CG2 THR A 13 20.694 -2.588 2.480 1.00 0.00 C ATOM 0 H THR A 13 20.801 -0.489 0.982 1.00 0.00 H new ATOM 0 HA THR A 13 23.084 -1.227 2.433 1.00 0.00 H new ATOM 0 HB THR A 13 22.461 -3.528 1.692 1.00 0.00 H new ATOM 0 HG1 THR A 13 20.731 -3.705 0.145 1.00 0.00 H new ATOM 0 HG21 THR A 13 20.110 -3.508 2.470 1.00 0.00 H new ATOM 0 HG22 THR A 13 21.125 -2.442 3.470 1.00 0.00 H new ATOM 0 HG23 THR A 13 20.047 -1.745 2.238 1.00 0.00 H new ATOM 206 N SER A 14 23.661 -0.918 -0.732 1.00 0.00 N ATOM 207 CA SER A 14 24.625 -1.141 -1.805 1.00 0.00 C ATOM 208 C SER A 14 25.848 -0.266 -1.576 1.00 0.00 C ATOM 209 O SER A 14 26.983 -0.741 -1.548 1.00 0.00 O ATOM 210 CB SER A 14 24.001 -0.810 -3.160 1.00 0.00 C ATOM 211 OG SER A 14 24.766 -1.427 -4.188 1.00 0.00 O ATOM 0 H SER A 14 22.907 -0.271 -0.964 1.00 0.00 H new ATOM 0 HA SER A 14 24.919 -2.191 -1.804 1.00 0.00 H new ATOM 0 HB2 SER A 14 22.970 -1.162 -3.195 1.00 0.00 H new ATOM 0 HB3 SER A 14 23.974 0.270 -3.308 1.00 0.00 H new ATOM 0 HG SER A 14 24.370 -1.220 -5.060 1.00 0.00 H new ATOM 217 N ILE A 15 25.593 1.018 -1.369 1.00 0.00 N ATOM 218 CA ILE A 15 26.662 1.944 -1.022 1.00 0.00 C ATOM 219 C ILE A 15 27.271 1.563 0.327 1.00 0.00 C ATOM 220 O ILE A 15 28.480 1.681 0.524 1.00 0.00 O ATOM 221 CB ILE A 15 26.130 3.383 -0.998 1.00 0.00 C ATOM 222 CG1 ILE A 15 27.291 4.349 -0.761 1.00 0.00 C ATOM 223 CG2 ILE A 15 25.080 3.555 0.104 1.00 0.00 C ATOM 224 CD1 ILE A 15 28.179 4.400 -2.006 1.00 0.00 C ATOM 0 H ILE A 15 24.666 1.439 -1.434 1.00 0.00 H new ATOM 0 HA ILE A 15 27.444 1.884 -1.779 1.00 0.00 H new ATOM 0 HB ILE A 15 25.660 3.599 -1.957 1.00 0.00 H new ATOM 0 HG12 ILE A 15 26.909 5.344 -0.534 1.00 0.00 H new ATOM 0 HG13 ILE A 15 27.875 4.027 0.101 1.00 0.00 H new ATOM 0 HG21 ILE A 15 24.716 4.583 0.103 1.00 0.00 H new ATOM 0 HG22 ILE A 15 24.247 2.875 -0.077 1.00 0.00 H new ATOM 0 HG23 ILE A 15 25.528 3.330 1.072 1.00 0.00 H new ATOM 0 HD11 ILE A 15 29.006 5.089 -1.835 1.00 0.00 H new ATOM 0 HD12 ILE A 15 28.573 3.405 -2.213 1.00 0.00 H new ATOM 0 HD13 ILE A 15 27.592 4.742 -2.858 1.00 0.00 H new ATOM 236 N LEU A 16 26.439 1.068 1.244 1.00 0.00 N ATOM 237 CA LEU A 16 26.936 0.609 2.535 1.00 0.00 C ATOM 238 C LEU A 16 27.910 -0.551 2.343 1.00 0.00 C ATOM 239 O LEU A 16 28.948 -0.621 3.000 1.00 0.00 O ATOM 240 CB LEU A 16 25.767 0.161 3.416 1.00 0.00 C ATOM 241 CG LEU A 16 26.278 -0.180 4.818 1.00 0.00 C ATOM 242 CD1 LEU A 16 26.654 1.110 5.550 1.00 0.00 C ATOM 243 CD2 LEU A 16 25.180 -0.904 5.597 1.00 0.00 C ATOM 0 H LEU A 16 25.431 0.976 1.117 1.00 0.00 H new ATOM 0 HA LEU A 16 27.457 1.433 3.022 1.00 0.00 H new ATOM 0 HB2 LEU A 16 25.019 0.952 3.474 1.00 0.00 H new ATOM 0 HB3 LEU A 16 25.279 -0.708 2.975 1.00 0.00 H new ATOM 0 HG LEU A 16 27.154 -0.824 4.740 1.00 0.00 H new ATOM 0 HD11 LEU A 16 27.018 0.869 6.549 1.00 0.00 H new ATOM 0 HD12 LEU A 16 27.435 1.629 4.995 1.00 0.00 H new ATOM 0 HD13 LEU A 16 25.777 1.752 5.629 1.00 0.00 H new ATOM 0 HD21 LEU A 16 25.543 -1.147 6.596 1.00 0.00 H new ATOM 0 HD22 LEU A 16 24.304 -0.260 5.676 1.00 0.00 H new ATOM 0 HD23 LEU A 16 24.909 -1.822 5.076 1.00 0.00 H new ATOM 255 N LEU A 17 27.589 -1.448 1.415 1.00 0.00 N ATOM 256 CA LEU A 17 28.410 -2.636 1.199 1.00 0.00 C ATOM 257 C LEU A 17 29.793 -2.241 0.697 1.00 0.00 C ATOM 258 O LEU A 17 30.813 -2.732 1.182 1.00 0.00 O ATOM 259 CB LEU A 17 27.733 -3.556 0.182 1.00 0.00 C ATOM 260 CG LEU A 17 28.521 -4.862 0.063 1.00 0.00 C ATOM 261 CD1 LEU A 17 28.337 -5.687 1.338 1.00 0.00 C ATOM 262 CD2 LEU A 17 28.002 -5.659 -1.136 1.00 0.00 C ATOM 0 H LEU A 17 26.774 -1.377 0.806 1.00 0.00 H new ATOM 0 HA LEU A 17 28.519 -3.164 2.147 1.00 0.00 H new ATOM 0 HB2 LEU A 17 26.709 -3.765 0.491 1.00 0.00 H new ATOM 0 HB3 LEU A 17 27.678 -3.063 -0.789 1.00 0.00 H new ATOM 0 HG LEU A 17 29.579 -4.638 -0.076 1.00 0.00 H new ATOM 0 HD11 LEU A 17 28.898 -6.618 1.253 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.702 -5.120 2.194 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.280 -5.912 1.476 1.00 0.00 H new ATOM 0 HD21 LEU A 17 28.562 -6.590 -1.224 1.00 0.00 H new ATOM 0 HD22 LEU A 17 26.945 -5.883 -0.994 1.00 0.00 H new ATOM 0 HD23 LEU A 17 28.130 -5.072 -2.046 1.00 0.00 H new ATOM 274 N LEU A 18 29.820 -1.326 -0.263 1.00 0.00 N ATOM 275 CA LEU A 18 31.082 -0.843 -0.806 1.00 0.00 C ATOM 276 C LEU A 18 31.912 -0.200 0.298 1.00 0.00 C ATOM 277 O LEU A 18 33.112 -0.447 0.411 1.00 0.00 O ATOM 278 CB LEU A 18 30.818 0.182 -1.913 1.00 0.00 C ATOM 279 CG LEU A 18 29.976 -0.453 -3.022 1.00 0.00 C ATOM 280 CD1 LEU A 18 29.627 0.610 -4.067 1.00 0.00 C ATOM 281 CD2 LEU A 18 30.770 -1.575 -3.696 1.00 0.00 C ATOM 0 H LEU A 18 28.989 -0.906 -0.679 1.00 0.00 H new ATOM 0 HA LEU A 18 31.631 -1.687 -1.223 1.00 0.00 H new ATOM 0 HB2 LEU A 18 30.300 1.048 -1.502 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.763 0.540 -2.322 1.00 0.00 H new ATOM 0 HG LEU A 18 29.063 -0.862 -2.590 1.00 0.00 H new ATOM 0 HD11 LEU A 18 29.027 0.160 -4.858 1.00 0.00 H new ATOM 0 HD12 LEU A 18 29.061 1.413 -3.594 1.00 0.00 H new ATOM 0 HD13 LEU A 18 30.544 1.016 -4.494 1.00 0.00 H new ATOM 0 HD21 LEU A 18 30.167 -2.024 -4.485 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.684 -1.166 -4.126 1.00 0.00 H new ATOM 0 HD23 LEU A 18 31.025 -2.335 -2.957 1.00 0.00 H new ATOM 293 N LEU A 19 31.255 0.591 1.140 1.00 0.00 N ATOM 294 CA LEU A 19 31.946 1.247 2.245 1.00 0.00 C ATOM 295 C LEU A 19 32.597 0.202 3.150 1.00 0.00 C ATOM 296 O LEU A 19 33.733 0.372 3.591 1.00 0.00 O ATOM 297 CB LEU A 19 30.947 2.086 3.055 1.00 0.00 C ATOM 298 CG LEU A 19 31.614 3.302 3.724 1.00 0.00 C ATOM 299 CD1 LEU A 19 32.804 2.879 4.592 1.00 0.00 C ATOM 300 CD2 LEU A 19 32.088 4.290 2.655 1.00 0.00 C ATOM 0 H LEU A 19 30.257 0.792 1.080 1.00 0.00 H new ATOM 0 HA LEU A 19 32.721 1.899 1.843 1.00 0.00 H new ATOM 0 HB2 LEU A 19 30.147 2.428 2.399 1.00 0.00 H new ATOM 0 HB3 LEU A 19 30.486 1.461 3.820 1.00 0.00 H new ATOM 0 HG LEU A 19 30.873 3.779 4.366 1.00 0.00 H new ATOM 0 HD11 LEU A 19 33.252 3.761 5.050 1.00 0.00 H new ATOM 0 HD12 LEU A 19 32.462 2.199 5.372 1.00 0.00 H new ATOM 0 HD13 LEU A 19 33.546 2.375 3.972 1.00 0.00 H new ATOM 0 HD21 LEU A 19 32.559 5.148 3.135 1.00 0.00 H new ATOM 0 HD22 LEU A 19 32.809 3.800 2.000 1.00 0.00 H new ATOM 0 HD23 LEU A 19 31.234 4.627 2.067 1.00 0.00 H new ATOM 312 N ALA A 20 31.890 -0.898 3.390 1.00 0.00 N ATOM 313 CA ALA A 20 32.391 -1.927 4.293 1.00 0.00 C ATOM 314 C ALA A 20 33.693 -2.517 3.764 1.00 0.00 C ATOM 315 O ALA A 20 34.684 -2.613 4.487 1.00 0.00 O ATOM 316 CB ALA A 20 31.352 -3.039 4.449 1.00 0.00 C ATOM 0 H ALA A 20 30.979 -1.098 2.977 1.00 0.00 H new ATOM 0 HA ALA A 20 32.580 -1.469 5.264 1.00 0.00 H new ATOM 0 HB1 ALA A 20 31.735 -3.803 5.125 1.00 0.00 H new ATOM 0 HB2 ALA A 20 30.431 -2.622 4.857 1.00 0.00 H new ATOM 0 HB3 ALA A 20 31.148 -3.485 3.476 1.00 0.00 H new ATOM 322 N CYS A 21 33.701 -2.867 2.483 1.00 0.00 N ATOM 323 CA CYS A 21 34.868 -3.504 1.888 1.00 0.00 C ATOM 324 C CYS A 21 36.089 -2.600 2.014 1.00 0.00 C ATOM 325 O CYS A 21 37.154 -3.030 2.455 1.00 0.00 O ATOM 326 CB CYS A 21 34.604 -3.805 0.411 1.00 0.00 C ATOM 327 SG CYS A 21 33.262 -5.013 0.274 1.00 0.00 S ATOM 0 H CYS A 21 32.921 -2.722 1.842 1.00 0.00 H new ATOM 0 HA CYS A 21 35.061 -4.437 2.418 1.00 0.00 H new ATOM 0 HB2 CYS A 21 34.339 -2.889 -0.116 1.00 0.00 H new ATOM 0 HB3 CYS A 21 35.507 -4.193 -0.059 1.00 0.00 H new ATOM 0 HG CYS A 21 32.132 -4.442 0.571 1.00 0.00 H new ATOM 333 N ILE A 22 35.912 -1.333 1.666 1.00 0.00 N ATOM 334 CA ILE A 22 37.023 -0.387 1.688 1.00 0.00 C ATOM 335 C ILE A 22 37.614 -0.299 3.094 1.00 0.00 C ATOM 336 O ILE A 22 38.833 -0.313 3.265 1.00 0.00 O ATOM 337 CB ILE A 22 36.542 0.993 1.220 1.00 0.00 C ATOM 338 CG1 ILE A 22 35.977 0.876 -0.197 1.00 0.00 C ATOM 339 CG2 ILE A 22 37.708 1.988 1.204 1.00 0.00 C ATOM 340 CD1 ILE A 22 35.284 2.184 -0.584 1.00 0.00 C ATOM 0 H ILE A 22 35.020 -0.938 1.368 1.00 0.00 H new ATOM 0 HA ILE A 22 37.801 -0.736 1.009 1.00 0.00 H new ATOM 0 HB ILE A 22 35.775 1.349 1.908 1.00 0.00 H new ATOM 0 HG12 ILE A 22 36.779 0.655 -0.902 1.00 0.00 H new ATOM 0 HG13 ILE A 22 35.269 0.049 -0.250 1.00 0.00 H new ATOM 0 HG21 ILE A 22 37.351 2.962 0.870 1.00 0.00 H new ATOM 0 HG22 ILE A 22 38.123 2.079 2.208 1.00 0.00 H new ATOM 0 HG23 ILE A 22 38.481 1.632 0.523 1.00 0.00 H new ATOM 0 HD11 ILE A 22 34.882 2.098 -1.594 1.00 0.00 H new ATOM 0 HD12 ILE A 22 34.471 2.385 0.114 1.00 0.00 H new ATOM 0 HD13 ILE A 22 36.004 3.002 -0.548 1.00 0.00 H new ATOM 352 N PHE A 23 36.748 -0.240 4.098 1.00 0.00 N ATOM 353 CA PHE A 23 37.202 -0.064 5.472 1.00 0.00 C ATOM 354 C PHE A 23 38.102 -1.219 5.897 1.00 0.00 C ATOM 355 O PHE A 23 39.202 -1.007 6.410 1.00 0.00 O ATOM 356 CB PHE A 23 35.998 0.016 6.412 1.00 0.00 C ATOM 357 CG PHE A 23 36.370 0.323 7.844 1.00 0.00 C ATOM 358 CD1 PHE A 23 36.640 -0.723 8.735 1.00 0.00 C ATOM 359 CD2 PHE A 23 36.445 1.651 8.280 1.00 0.00 C ATOM 360 CE1 PHE A 23 36.985 -0.440 10.062 1.00 0.00 C ATOM 361 CE2 PHE A 23 36.789 1.933 9.607 1.00 0.00 C ATOM 362 CZ PHE A 23 37.060 0.888 10.498 1.00 0.00 C ATOM 0 H PHE A 23 35.736 -0.311 3.989 1.00 0.00 H new ATOM 0 HA PHE A 23 37.773 0.863 5.527 1.00 0.00 H new ATOM 0 HB2 PHE A 23 35.315 0.784 6.050 1.00 0.00 H new ATOM 0 HB3 PHE A 23 35.459 -0.931 6.380 1.00 0.00 H new ATOM 0 HD1 PHE A 23 36.582 -1.748 8.399 1.00 0.00 H new ATOM 0 HD2 PHE A 23 36.237 2.458 7.593 1.00 0.00 H new ATOM 0 HE1 PHE A 23 37.193 -1.247 10.749 1.00 0.00 H new ATOM 0 HE2 PHE A 23 36.845 2.958 9.944 1.00 0.00 H new ATOM 0 HZ PHE A 23 37.327 1.106 11.521 1.00 0.00 H new ATOM 372 N LEU A 24 37.648 -2.440 5.645 1.00 0.00 N ATOM 373 CA LEU A 24 38.387 -3.619 6.089 1.00 0.00 C ATOM 374 C LEU A 24 39.775 -3.665 5.459 1.00 0.00 C ATOM 375 O LEU A 24 40.764 -3.934 6.140 1.00 0.00 O ATOM 376 CB LEU A 24 37.619 -4.897 5.737 1.00 0.00 C ATOM 377 CG LEU A 24 36.587 -5.207 6.825 1.00 0.00 C ATOM 378 CD1 LEU A 24 35.333 -4.357 6.613 1.00 0.00 C ATOM 379 CD2 LEU A 24 36.210 -6.689 6.762 1.00 0.00 C ATOM 0 H LEU A 24 36.783 -2.641 5.142 1.00 0.00 H new ATOM 0 HA LEU A 24 38.498 -3.554 7.171 1.00 0.00 H new ATOM 0 HB2 LEU A 24 37.120 -4.778 4.775 1.00 0.00 H new ATOM 0 HB3 LEU A 24 38.313 -5.731 5.635 1.00 0.00 H new ATOM 0 HG LEU A 24 37.016 -4.977 7.800 1.00 0.00 H new ATOM 0 HD11 LEU A 24 34.604 -4.584 7.391 1.00 0.00 H new ATOM 0 HD12 LEU A 24 35.597 -3.301 6.660 1.00 0.00 H new ATOM 0 HD13 LEU A 24 34.903 -4.580 5.637 1.00 0.00 H new ATOM 0 HD21 LEU A 24 35.475 -6.911 7.536 1.00 0.00 H new ATOM 0 HD22 LEU A 24 35.786 -6.915 5.784 1.00 0.00 H new ATOM 0 HD23 LEU A 24 37.100 -7.298 6.921 1.00 0.00 H new ATOM 391 N ILE A 25 39.852 -3.374 4.165 1.00 0.00 N ATOM 392 CA ILE A 25 41.129 -3.433 3.461 1.00 0.00 C ATOM 393 C ILE A 25 42.110 -2.416 4.047 1.00 0.00 C ATOM 394 O ILE A 25 43.251 -2.750 4.365 1.00 0.00 O ATOM 395 CB ILE A 25 40.914 -3.169 1.964 1.00 0.00 C ATOM 396 CG1 ILE A 25 39.945 -4.211 1.401 1.00 0.00 C ATOM 397 CG2 ILE A 25 42.243 -3.276 1.209 1.00 0.00 C ATOM 398 CD1 ILE A 25 39.558 -3.831 -0.029 1.00 0.00 C ATOM 0 H ILE A 25 39.057 -3.098 3.588 1.00 0.00 H new ATOM 0 HA ILE A 25 41.553 -4.429 3.585 1.00 0.00 H new ATOM 0 HB ILE A 25 40.507 -2.166 1.840 1.00 0.00 H new ATOM 0 HG12 ILE A 25 40.408 -5.198 1.413 1.00 0.00 H new ATOM 0 HG13 ILE A 25 39.054 -4.269 2.026 1.00 0.00 H new ATOM 0 HG21 ILE A 25 42.075 -3.086 0.149 1.00 0.00 H new ATOM 0 HG22 ILE A 25 42.945 -2.541 1.602 1.00 0.00 H new ATOM 0 HG23 ILE A 25 42.655 -4.277 1.338 1.00 0.00 H new ATOM 0 HD11 ILE A 25 38.868 -4.574 -0.429 1.00 0.00 H new ATOM 0 HD12 ILE A 25 39.077 -2.853 -0.028 1.00 0.00 H new ATOM 0 HD13 ILE A 25 40.453 -3.795 -0.651 1.00 0.00 H new ATOM 410 N LYS A 26 41.649 -1.182 4.213 1.00 0.00 N ATOM 411 CA LYS A 26 42.525 -0.106 4.660 1.00 0.00 C ATOM 412 C LYS A 26 43.117 -0.398 6.036 1.00 0.00 C ATOM 413 O LYS A 26 44.285 -0.102 6.288 1.00 0.00 O ATOM 414 CB LYS A 26 41.752 1.213 4.710 1.00 0.00 C ATOM 415 CG LYS A 26 41.353 1.627 3.291 1.00 0.00 C ATOM 416 CD LYS A 26 40.458 2.869 3.341 1.00 0.00 C ATOM 417 CE LYS A 26 41.285 4.118 3.668 1.00 0.00 C ATOM 418 NZ LYS A 26 40.458 5.063 4.470 1.00 0.00 N ATOM 0 H LYS A 26 40.682 -0.903 4.047 1.00 0.00 H new ATOM 0 HA LYS A 26 43.344 -0.029 3.945 1.00 0.00 H new ATOM 0 HB2 LYS A 26 40.863 1.102 5.331 1.00 0.00 H new ATOM 0 HB3 LYS A 26 42.366 1.989 5.167 1.00 0.00 H new ATOM 0 HG2 LYS A 26 42.245 1.835 2.699 1.00 0.00 H new ATOM 0 HG3 LYS A 26 40.827 0.809 2.799 1.00 0.00 H new ATOM 0 HD2 LYS A 26 39.955 3.000 2.383 1.00 0.00 H new ATOM 0 HD3 LYS A 26 39.681 2.734 4.093 1.00 0.00 H new ATOM 0 HE2 LYS A 26 42.181 3.840 4.224 1.00 0.00 H new ATOM 0 HE3 LYS A 26 41.617 4.599 2.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 41.017 5.911 4.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 39.616 5.337 3.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 40.162 4.601 5.354 1.00 0.00 H new ATOM 432 N ILE A 27 42.309 -0.969 6.924 1.00 0.00 N ATOM 433 CA ILE A 27 42.767 -1.242 8.284 1.00 0.00 C ATOM 434 C ILE A 27 43.691 -2.459 8.343 1.00 0.00 C ATOM 435 O ILE A 27 44.599 -2.506 9.173 1.00 0.00 O ATOM 436 CB ILE A 27 41.572 -1.430 9.226 1.00 0.00 C ATOM 437 CG1 ILE A 27 40.746 -2.646 8.800 1.00 0.00 C ATOM 438 CG2 ILE A 27 40.694 -0.177 9.185 1.00 0.00 C ATOM 439 CD1 ILE A 27 39.650 -2.910 9.835 1.00 0.00 C ATOM 0 H ILE A 27 41.347 -1.249 6.732 1.00 0.00 H new ATOM 0 HA ILE A 27 43.344 -0.378 8.612 1.00 0.00 H new ATOM 0 HB ILE A 27 41.940 -1.592 10.239 1.00 0.00 H new ATOM 0 HG12 ILE A 27 40.301 -2.471 7.821 1.00 0.00 H new ATOM 0 HG13 ILE A 27 41.390 -3.521 8.706 1.00 0.00 H new ATOM 0 HG21 ILE A 27 39.843 -0.307 9.854 1.00 0.00 H new ATOM 0 HG22 ILE A 27 41.277 0.687 9.504 1.00 0.00 H new ATOM 0 HG23 ILE A 27 40.335 -0.017 8.168 1.00 0.00 H new ATOM 0 HD11 ILE A 27 39.063 -3.776 9.530 1.00 0.00 H new ATOM 0 HD12 ILE A 27 40.106 -3.104 10.806 1.00 0.00 H new ATOM 0 HD13 ILE A 27 39.000 -2.038 9.907 1.00 0.00 H new ATOM 451 N LEU A 28 43.464 -3.440 7.471 1.00 0.00 N ATOM 452 CA LEU A 28 44.312 -4.627 7.441 1.00 0.00 C ATOM 453 C LEU A 28 45.743 -4.243 7.086 1.00 0.00 C ATOM 454 O LEU A 28 46.697 -4.712 7.709 1.00 0.00 O ATOM 455 CB LEU A 28 43.775 -5.625 6.412 1.00 0.00 C ATOM 456 CG LEU A 28 44.583 -6.923 6.481 1.00 0.00 C ATOM 457 CD1 LEU A 28 44.246 -7.667 7.774 1.00 0.00 C ATOM 458 CD2 LEU A 28 44.232 -7.804 5.281 1.00 0.00 C ATOM 0 H LEU A 28 42.710 -3.436 6.785 1.00 0.00 H new ATOM 0 HA LEU A 28 44.304 -5.089 8.428 1.00 0.00 H new ATOM 0 HB2 LEU A 28 42.722 -5.830 6.605 1.00 0.00 H new ATOM 0 HB3 LEU A 28 43.838 -5.199 5.411 1.00 0.00 H new ATOM 0 HG LEU A 28 45.648 -6.690 6.464 1.00 0.00 H new ATOM 0 HD11 LEU A 28 44.822 -8.591 7.823 1.00 0.00 H new ATOM 0 HD12 LEU A 28 44.494 -7.040 8.630 1.00 0.00 H new ATOM 0 HD13 LEU A 28 43.182 -7.901 7.792 1.00 0.00 H new ATOM 0 HD21 LEU A 28 44.807 -8.729 5.328 1.00 0.00 H new ATOM 0 HD22 LEU A 28 43.167 -8.037 5.300 1.00 0.00 H new ATOM 0 HD23 LEU A 28 44.472 -7.275 4.359 1.00 0.00 H new ATOM 470 N ALA A 29 45.885 -3.387 6.080 1.00 0.00 N ATOM 471 CA ALA A 29 47.202 -2.902 5.682 1.00 0.00 C ATOM 472 C ALA A 29 47.790 -1.991 6.757 1.00 0.00 C ATOM 473 O ALA A 29 48.983 -2.058 7.057 1.00 0.00 O ATOM 474 CB ALA A 29 47.099 -2.135 4.362 1.00 0.00 C ATOM 0 H ALA A 29 45.111 -3.017 5.529 1.00 0.00 H new ATOM 0 HA ALA A 29 47.859 -3.762 5.554 1.00 0.00 H new ATOM 0 HB1 ALA A 29 48.086 -1.776 4.072 1.00 0.00 H new ATOM 0 HB2 ALA A 29 46.711 -2.795 3.587 1.00 0.00 H new ATOM 0 HB3 ALA A 29 46.426 -1.286 4.486 1.00 0.00 H new ATOM 480 N ALA A 30 46.944 -1.143 7.332 1.00 0.00 N ATOM 481 CA ALA A 30 47.385 -0.212 8.370 1.00 0.00 C ATOM 482 C ALA A 30 47.530 -0.872 9.750 1.00 0.00 C ATOM 483 O ALA A 30 47.955 -0.215 10.702 1.00 0.00 O ATOM 484 CB ALA A 30 46.391 0.946 8.473 1.00 0.00 C ATOM 0 H ALA A 30 45.953 -1.079 7.100 1.00 0.00 H new ATOM 0 HA ALA A 30 48.372 0.144 8.075 1.00 0.00 H new ATOM 0 HB1 ALA A 30 46.720 1.640 9.247 1.00 0.00 H new ATOM 0 HB2 ALA A 30 46.339 1.467 7.517 1.00 0.00 H new ATOM 0 HB3 ALA A 30 45.405 0.558 8.729 1.00 0.00 H new ATOM 490 N SER A 31 47.198 -2.159 9.874 1.00 0.00 N ATOM 491 CA SER A 31 47.258 -2.837 11.166 1.00 0.00 C ATOM 492 C SER A 31 48.635 -2.682 11.807 1.00 0.00 C ATOM 493 O SER A 31 48.747 -2.486 13.017 1.00 0.00 O ATOM 494 CB SER A 31 46.941 -4.322 10.989 1.00 0.00 C ATOM 495 OG SER A 31 46.836 -4.933 12.268 1.00 0.00 O ATOM 0 H SER A 31 46.887 -2.747 9.101 1.00 0.00 H new ATOM 0 HA SER A 31 46.519 -2.378 11.823 1.00 0.00 H new ATOM 0 HB2 SER A 31 46.009 -4.444 10.437 1.00 0.00 H new ATOM 0 HB3 SER A 31 47.723 -4.806 10.405 1.00 0.00 H new ATOM 0 HG SER A 31 46.631 -5.885 12.160 1.00 0.00 H new ATOM 501 N ALA A 32 49.681 -2.736 10.987 1.00 0.00 N ATOM 502 CA ALA A 32 51.040 -2.607 11.499 1.00 0.00 C ATOM 503 C ALA A 32 51.241 -1.245 12.159 1.00 0.00 C ATOM 504 O ALA A 32 51.753 -1.156 13.274 1.00 0.00 O ATOM 505 CB ALA A 32 52.046 -2.774 10.359 1.00 0.00 C ATOM 0 H ALA A 32 49.615 -2.867 9.978 1.00 0.00 H new ATOM 0 HA ALA A 32 51.200 -3.386 12.244 1.00 0.00 H new ATOM 0 HB1 ALA A 32 53.059 -2.676 10.750 1.00 0.00 H new ATOM 0 HB2 ALA A 32 51.925 -3.759 9.908 1.00 0.00 H new ATOM 0 HB3 ALA A 32 51.872 -2.006 9.605 1.00 0.00 H new ATOM 511 N LEU A 33 50.808 -0.188 11.480 1.00 0.00 N ATOM 512 CA LEU A 33 50.988 1.164 12.000 1.00 0.00 C ATOM 513 C LEU A 33 50.287 1.331 13.346 1.00 0.00 C ATOM 514 O LEU A 33 50.809 1.982 14.250 1.00 0.00 O ATOM 515 CB LEU A 33 50.435 2.183 11.001 1.00 0.00 C ATOM 516 CG LEU A 33 50.766 3.601 11.473 1.00 0.00 C ATOM 517 CD1 LEU A 33 52.267 3.854 11.317 1.00 0.00 C ATOM 518 CD2 LEU A 33 49.990 4.612 10.627 1.00 0.00 C ATOM 0 H LEU A 33 50.335 -0.239 10.578 1.00 0.00 H new ATOM 0 HA LEU A 33 52.055 1.335 12.144 1.00 0.00 H new ATOM 0 HB2 LEU A 33 50.864 2.009 10.014 1.00 0.00 H new ATOM 0 HB3 LEU A 33 49.356 2.064 10.905 1.00 0.00 H new ATOM 0 HG LEU A 33 50.486 3.710 12.521 1.00 0.00 H new ATOM 0 HD11 LEU A 33 52.503 4.864 11.653 1.00 0.00 H new ATOM 0 HD12 LEU A 33 52.822 3.133 11.917 1.00 0.00 H new ATOM 0 HD13 LEU A 33 52.547 3.746 10.269 1.00 0.00 H new ATOM 0 HD21 LEU A 33 50.224 5.623 10.962 1.00 0.00 H new ATOM 0 HD22 LEU A 33 50.271 4.502 9.580 1.00 0.00 H new ATOM 0 HD23 LEU A 33 48.920 4.433 10.736 1.00 0.00 H new ATOM 530 N TRP A 34 49.102 0.740 13.471 1.00 0.00 N ATOM 531 CA TRP A 34 48.332 0.852 14.707 1.00 0.00 C ATOM 532 C TRP A 34 49.072 0.201 15.871 1.00 0.00 C ATOM 533 O TRP A 34 49.166 0.775 16.955 1.00 0.00 O ATOM 534 CB TRP A 34 46.967 0.184 14.534 1.00 0.00 C ATOM 535 CG TRP A 34 46.067 0.906 13.581 1.00 0.00 C ATOM 536 CD1 TRP A 34 45.754 0.482 12.336 1.00 0.00 C ATOM 537 CD2 TRP A 34 45.360 2.166 13.775 1.00 0.00 C ATOM 538 NE1 TRP A 34 44.902 1.400 11.751 1.00 0.00 N ATOM 539 CE2 TRP A 34 44.628 2.456 12.597 1.00 0.00 C ATOM 540 CE3 TRP A 34 45.283 3.076 14.843 1.00 0.00 C ATOM 541 CZ2 TRP A 34 43.848 3.610 12.486 1.00 0.00 C ATOM 542 CZ3 TRP A 34 44.500 4.235 14.736 1.00 0.00 C ATOM 543 CH2 TRP A 34 43.785 4.502 13.562 1.00 0.00 C ATOM 0 H TRP A 34 48.657 0.184 12.740 1.00 0.00 H new ATOM 0 HA TRP A 34 48.197 1.911 14.928 1.00 0.00 H new ATOM 0 HB2 TRP A 34 47.113 -0.837 14.181 1.00 0.00 H new ATOM 0 HB3 TRP A 34 46.477 0.119 15.506 1.00 0.00 H new ATOM 0 HD1 TRP A 34 46.111 -0.426 11.874 1.00 0.00 H new ATOM 0 HE1 TRP A 34 44.522 1.308 10.809 1.00 0.00 H new ATOM 0 HE3 TRP A 34 45.831 2.882 15.753 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 43.299 3.811 11.578 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 44.448 4.926 15.564 1.00 0.00 H new ATOM 0 HH2 TRP A 34 43.185 5.397 13.487 1.00 0.00 H new ATOM 554 N ALA A 35 49.603 -0.994 15.636 1.00 0.00 N ATOM 555 CA ALA A 35 50.307 -1.725 16.685 1.00 0.00 C ATOM 556 C ALA A 35 51.510 -0.930 17.182 1.00 0.00 C ATOM 557 O ALA A 35 51.779 -0.878 18.382 1.00 0.00 O ATOM 558 CB ALA A 35 50.775 -3.079 16.151 1.00 0.00 C ATOM 0 H ALA A 35 49.561 -1.474 14.737 1.00 0.00 H new ATOM 0 HA ALA A 35 49.620 -1.878 17.517 1.00 0.00 H new ATOM 0 HB1 ALA A 35 51.300 -3.619 16.939 1.00 0.00 H new ATOM 0 HB2 ALA A 35 49.912 -3.660 15.825 1.00 0.00 H new ATOM 0 HB3 ALA A 35 51.448 -2.925 15.307 1.00 0.00 H new ATOM 564 N ALA A 36 52.229 -0.315 16.251 1.00 0.00 N ATOM 565 CA ALA A 36 53.385 0.501 16.605 1.00 0.00 C ATOM 566 C ALA A 36 52.978 1.676 17.493 1.00 0.00 C ATOM 567 O ALA A 36 53.714 2.057 18.401 1.00 0.00 O ATOM 568 CB ALA A 36 54.055 1.031 15.336 1.00 0.00 C ATOM 0 H ALA A 36 52.034 -0.365 15.251 1.00 0.00 H new ATOM 0 HA ALA A 36 54.085 -0.125 17.158 1.00 0.00 H new ATOM 0 HB1 ALA A 36 54.918 1.640 15.607 1.00 0.00 H new ATOM 0 HB2 ALA A 36 54.381 0.193 14.720 1.00 0.00 H new ATOM 0 HB3 ALA A 36 53.344 1.638 14.776 1.00 0.00 H new ATOM 574 N ALA A 37 51.811 2.251 17.221 1.00 0.00 N ATOM 575 CA ALA A 37 51.331 3.390 17.998 1.00 0.00 C ATOM 576 C ALA A 37 50.990 2.976 19.428 1.00 0.00 C ATOM 577 O ALA A 37 51.273 3.706 20.379 1.00 0.00 O ATOM 578 CB ALA A 37 50.090 3.988 17.332 1.00 0.00 C ATOM 0 H ALA A 37 51.184 1.951 16.475 1.00 0.00 H new ATOM 0 HA ALA A 37 52.126 4.134 18.033 1.00 0.00 H new ATOM 0 HB1 ALA A 37 49.737 4.837 17.917 1.00 0.00 H new ATOM 0 HB2 ALA A 37 50.342 4.320 16.325 1.00 0.00 H new ATOM 0 HB3 ALA A 37 49.306 3.233 17.279 1.00 0.00 H new ATOM 584 N TRP A 38 50.382 1.803 19.574 1.00 0.00 N ATOM 585 CA TRP A 38 49.957 1.328 20.887 1.00 0.00 C ATOM 586 C TRP A 38 51.136 1.207 21.852 1.00 0.00 C ATOM 587 O TRP A 38 50.987 1.449 23.050 1.00 0.00 O ATOM 588 CB TRP A 38 49.267 -0.031 20.756 1.00 0.00 C ATOM 589 CG TRP A 38 47.884 0.054 20.190 1.00 0.00 C ATOM 590 CD1 TRP A 38 47.523 -0.360 18.955 1.00 0.00 C ATOM 591 CD2 TRP A 38 46.676 0.579 20.815 1.00 0.00 C ATOM 592 NE1 TRP A 38 46.173 -0.124 18.780 1.00 0.00 N ATOM 593 CE2 TRP A 38 45.604 0.453 19.897 1.00 0.00 C ATOM 594 CE3 TRP A 38 46.408 1.144 22.073 1.00 0.00 C ATOM 595 CZ2 TRP A 38 44.312 0.875 20.221 1.00 0.00 C ATOM 596 CZ3 TRP A 38 45.112 1.569 22.401 1.00 0.00 C ATOM 597 CH2 TRP A 38 44.066 1.435 21.478 1.00 0.00 C ATOM 0 H TRP A 38 50.173 1.167 18.805 1.00 0.00 H new ATOM 0 HA TRP A 38 49.259 2.061 21.291 1.00 0.00 H new ATOM 0 HB2 TRP A 38 49.872 -0.677 20.120 1.00 0.00 H new ATOM 0 HB3 TRP A 38 49.221 -0.502 21.738 1.00 0.00 H new ATOM 0 HD1 TRP A 38 48.183 -0.803 18.224 1.00 0.00 H new ATOM 0 HE1 TRP A 38 45.659 -0.349 17.928 1.00 0.00 H new ATOM 0 HE3 TRP A 38 47.206 1.252 22.793 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 43.510 0.769 19.506 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 44.919 2.002 23.371 1.00 0.00 H new ATOM 0 HH2 TRP A 38 43.071 1.764 21.738 1.00 0.00 H new ATOM 608 N HIS A 39 52.303 0.834 21.334 1.00 0.00 N ATOM 609 CA HIS A 39 53.477 0.617 22.177 1.00 0.00 C ATOM 610 C HIS A 39 54.592 1.598 21.823 1.00 0.00 C ATOM 611 O HIS A 39 54.586 2.200 20.749 1.00 0.00 O ATOM 612 CB HIS A 39 53.983 -0.815 21.994 1.00 0.00 C ATOM 613 CG HIS A 39 55.128 -1.169 22.905 1.00 0.00 C ATOM 614 ND1 HIS A 39 56.451 -1.075 22.501 1.00 0.00 N ATOM 615 CD2 HIS A 39 55.164 -1.619 24.202 1.00 0.00 C ATOM 616 CE1 HIS A 39 57.219 -1.459 23.535 1.00 0.00 C ATOM 617 NE2 HIS A 39 56.486 -1.801 24.598 1.00 0.00 N ATOM 0 H HIS A 39 52.462 0.676 20.339 1.00 0.00 H new ATOM 0 HA HIS A 39 53.189 0.779 23.216 1.00 0.00 H new ATOM 0 HB2 HIS A 39 53.160 -1.508 22.171 1.00 0.00 H new ATOM 0 HB3 HIS A 39 54.297 -0.951 20.959 1.00 0.00 H new ATOM 0 HD2 HIS A 39 54.298 -1.804 24.821 1.00 0.00 H new ATOM 0 HE1 HIS A 39 58.298 -1.488 23.509 1.00 0.00 H new ATOM 0 HE2 HIS A 39 56.822 -2.126 25.505 1.00 0.00 H new ATOM 625 N GLY A 40 55.542 1.758 22.738 1.00 0.00 N ATOM 626 CA GLY A 40 56.667 2.658 22.508 1.00 0.00 C ATOM 627 C GLY A 40 56.345 4.073 22.979 1.00 0.00 C ATOM 628 O GLY A 40 55.311 4.310 23.602 1.00 0.00 O ATOM 0 H GLY A 40 55.556 1.281 23.639 1.00 0.00 H new ATOM 0 HA2 GLY A 40 57.546 2.288 23.035 1.00 0.00 H new ATOM 0 HA3 GLY A 40 56.914 2.672 21.446 1.00 0.00 H new ATOM 632 N GLN A 41 57.240 5.007 22.674 1.00 0.00 N ATOM 633 CA GLN A 41 57.052 6.394 23.082 1.00 0.00 C ATOM 634 C GLN A 41 55.912 7.049 22.305 1.00 0.00 C ATOM 635 O GLN A 41 55.708 6.766 21.126 1.00 0.00 O ATOM 636 CB GLN A 41 58.361 7.173 22.892 1.00 0.00 C ATOM 637 CG GLN A 41 58.729 7.261 21.406 1.00 0.00 C ATOM 638 CD GLN A 41 60.156 7.777 21.251 1.00 0.00 C ATOM 639 OE1 GLN A 41 61.047 7.378 22.001 1.00 0.00 O ATOM 640 NE2 GLN A 41 60.426 8.648 20.317 1.00 0.00 N ATOM 0 H GLN A 41 58.097 4.830 22.149 1.00 0.00 H new ATOM 0 HA GLN A 41 56.780 6.411 24.137 1.00 0.00 H new ATOM 0 HB2 GLN A 41 58.256 8.176 23.306 1.00 0.00 H new ATOM 0 HB3 GLN A 41 59.164 6.683 23.442 1.00 0.00 H new ATOM 0 HG2 GLN A 41 58.636 6.279 20.941 1.00 0.00 H new ATOM 0 HG3 GLN A 41 58.035 7.925 20.890 1.00 0.00 H new ATOM 0 HE21 GLN A 41 59.686 8.977 19.697 1.00 0.00 H new ATOM 0 HE22 GLN A 41 61.377 9.000 20.207 1.00 0.00 H new ATOM 649 N LYS A 42 55.172 7.927 22.978 1.00 0.00 N ATOM 650 CA LYS A 42 54.063 8.638 22.348 1.00 0.00 C ATOM 651 C LYS A 42 54.226 10.151 22.539 1.00 0.00 C ATOM 652 O LYS A 42 53.598 10.734 23.426 1.00 0.00 O ATOM 653 CB LYS A 42 52.736 8.169 22.952 1.00 0.00 C ATOM 654 CG LYS A 42 51.575 8.690 22.102 1.00 0.00 C ATOM 655 CD LYS A 42 50.248 8.237 22.713 1.00 0.00 C ATOM 656 CE LYS A 42 50.067 6.735 22.488 1.00 0.00 C ATOM 657 NZ LYS A 42 48.653 6.357 22.770 1.00 0.00 N ATOM 0 H LYS A 42 55.320 8.163 23.959 1.00 0.00 H new ATOM 0 HA LYS A 42 54.064 8.421 21.280 1.00 0.00 H new ATOM 0 HB2 LYS A 42 52.709 7.080 22.995 1.00 0.00 H new ATOM 0 HB3 LYS A 42 52.642 8.531 23.976 1.00 0.00 H new ATOM 0 HG2 LYS A 42 51.610 9.778 22.049 1.00 0.00 H new ATOM 0 HG3 LYS A 42 51.663 8.318 21.081 1.00 0.00 H new ATOM 0 HD2 LYS A 42 50.232 8.460 23.780 1.00 0.00 H new ATOM 0 HD3 LYS A 42 49.422 8.785 22.261 1.00 0.00 H new ATOM 0 HE2 LYS A 42 50.326 6.477 21.461 1.00 0.00 H new ATOM 0 HE3 LYS A 42 50.741 6.175 23.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 48.530 5.336 22.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 48.422 6.590 23.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 48.020 6.881 22.133 1.00 0.00 H new ATOM 671 N PRO A 43 55.055 10.800 21.747 1.00 0.00 N ATOM 672 CA PRO A 43 55.272 12.271 21.882 1.00 0.00 C ATOM 673 C PRO A 43 54.182 13.082 21.189 1.00 0.00 C ATOM 674 O PRO A 43 53.494 12.582 20.299 1.00 0.00 O ATOM 675 CB PRO A 43 56.629 12.495 21.218 1.00 0.00 C ATOM 676 CG PRO A 43 56.732 11.437 20.173 1.00 0.00 C ATOM 677 CD PRO A 43 55.880 10.256 20.645 1.00 0.00 C ATOM 0 HA PRO A 43 55.242 12.597 22.922 1.00 0.00 H new ATOM 0 HB2 PRO A 43 56.693 13.490 20.778 1.00 0.00 H new ATOM 0 HB3 PRO A 43 57.440 12.414 21.942 1.00 0.00 H new ATOM 0 HG2 PRO A 43 56.377 11.809 19.212 1.00 0.00 H new ATOM 0 HG3 PRO A 43 57.769 11.133 20.034 1.00 0.00 H new ATOM 0 HD2 PRO A 43 55.257 9.870 19.838 1.00 0.00 H new ATOM 0 HD3 PRO A 43 56.504 9.431 20.988 1.00 0.00 H new ATOM 685 N GLY A 44 54.032 14.337 21.600 1.00 0.00 N ATOM 686 CA GLY A 44 53.014 15.207 21.021 1.00 0.00 C ATOM 687 C GLY A 44 53.578 16.037 19.871 1.00 0.00 C ATOM 688 O GLY A 44 53.214 17.201 19.702 1.00 0.00 O ATOM 0 H GLY A 44 54.599 14.773 22.328 1.00 0.00 H new ATOM 0 HA2 GLY A 44 52.180 14.604 20.662 1.00 0.00 H new ATOM 0 HA3 GLY A 44 52.620 15.870 21.791 1.00 0.00 H new ATOM 692 N THR A 45 54.466 15.436 19.085 1.00 0.00 N ATOM 693 CA THR A 45 55.068 16.128 17.947 1.00 0.00 C ATOM 694 C THR A 45 55.083 15.228 16.714 1.00 0.00 C ATOM 695 O THR A 45 54.988 14.006 16.825 1.00 0.00 O ATOM 696 CB THR A 45 56.491 16.576 18.303 1.00 0.00 C ATOM 697 OG1 THR A 45 57.027 17.333 17.228 1.00 0.00 O ATOM 698 CG2 THR A 45 57.387 15.365 18.580 1.00 0.00 C ATOM 0 H THR A 45 54.785 14.476 19.213 1.00 0.00 H new ATOM 0 HA THR A 45 54.468 17.008 17.715 1.00 0.00 H new ATOM 0 HB THR A 45 56.452 17.188 19.204 1.00 0.00 H new ATOM 0 HG1 THR A 45 57.936 17.622 17.453 1.00 0.00 H new ATOM 0 HG21 THR A 45 58.392 15.705 18.830 1.00 0.00 H new ATOM 0 HG22 THR A 45 56.979 14.794 19.414 1.00 0.00 H new ATOM 0 HG23 THR A 45 57.429 14.733 17.693 1.00 0.00 H new ATOM 706 N HIS A 46 55.201 15.841 15.540 1.00 0.00 N ATOM 707 CA HIS A 46 55.224 15.090 14.289 1.00 0.00 C ATOM 708 C HIS A 46 56.346 15.591 13.386 1.00 0.00 C ATOM 709 O HIS A 46 56.698 14.877 12.460 1.00 0.00 O ATOM 710 CB HIS A 46 53.883 15.238 13.568 1.00 0.00 C ATOM 711 CG HIS A 46 52.720 14.687 14.347 1.00 0.00 C ATOM 712 ND1 HIS A 46 51.968 15.473 15.206 1.00 0.00 N ATOM 713 CD2 HIS A 46 52.166 13.432 14.407 1.00 0.00 C ATOM 714 CE1 HIS A 46 51.014 14.692 15.742 1.00 0.00 C ATOM 715 NE2 HIS A 46 51.089 13.437 15.289 1.00 0.00 N ATOM 716 OXT HIS A 46 56.837 16.679 13.633 1.00 0.00 O ATOM 0 H HIS A 46 55.282 16.852 15.429 1.00 0.00 H new ATOM 0 HA HIS A 46 55.399 14.039 14.520 1.00 0.00 H new ATOM 0 HB2 HIS A 46 53.705 16.293 13.362 1.00 0.00 H new ATOM 0 HB3 HIS A 46 53.939 14.730 12.605 1.00 0.00 H new ATOM 0 HD2 HIS A 46 52.513 12.572 13.854 1.00 0.00 H new ATOM 0 HE1 HIS A 46 50.277 15.037 16.452 1.00 0.00 H new ATOM 0 HE2 HIS A 46 50.487 12.652 15.536 1.00 0.00 H new TER 724 HIS A 46