USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=8 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 Set 1.1: A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 46 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 ARG N :NH3+ 159:sc= -0.0996 (180deg=-0.674) 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 65:sc= 0.0483 USER MOD Single : A 26 LYS NZ :NH3+ 154:sc= -0.226 (180deg=-0.983) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -0.899 X(o=-0.9,f=-1.3) USER MOD Single : A 41 GLN : amide:sc= -0.15 X(o=-0.15,f=-0.22) USER MOD Single : A 45 THR OG1 : rot 180:sc=-0.00598 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 7.527 0.481 -16.061 1.00 0.00 N ATOM 2 CA ARG A 1 7.688 -0.932 -15.612 1.00 0.00 C ATOM 3 C ARG A 1 9.019 -1.101 -14.875 1.00 0.00 C ATOM 4 O ARG A 1 9.694 -2.119 -15.026 1.00 0.00 O ATOM 5 CB ARG A 1 7.611 -1.858 -16.833 1.00 0.00 C ATOM 6 CG ARG A 1 8.777 -1.590 -17.790 1.00 0.00 C ATOM 7 CD ARG A 1 8.569 -2.376 -19.085 1.00 0.00 C ATOM 8 NE ARG A 1 9.737 -2.231 -19.959 1.00 0.00 N ATOM 9 CZ ARG A 1 9.720 -2.505 -21.272 1.00 0.00 C ATOM 10 NH1 ARG A 1 8.639 -2.928 -21.884 1.00 0.00 N ATOM 11 NH2 ARG A 1 10.813 -2.345 -21.965 1.00 0.00 N ATOM 0 H1 ARG A 1 6.837 0.522 -16.838 1.00 0.00 H new ATOM 0 H2 ARG A 1 7.189 1.061 -15.267 1.00 0.00 H new ATOM 0 H3 ARG A 1 8.443 0.846 -16.392 1.00 0.00 H new ATOM 0 HA ARG A 1 6.888 -1.195 -14.920 1.00 0.00 H new ATOM 0 HB2 ARG A 1 7.632 -2.898 -16.509 1.00 0.00 H new ATOM 0 HB3 ARG A 1 6.665 -1.705 -17.353 1.00 0.00 H new ATOM 0 HG2 ARG A 1 8.845 -0.524 -18.007 1.00 0.00 H new ATOM 0 HG3 ARG A 1 9.718 -1.881 -17.323 1.00 0.00 H new ATOM 0 HD2 ARG A 1 8.405 -3.429 -18.857 1.00 0.00 H new ATOM 0 HD3 ARG A 1 7.676 -2.018 -19.597 1.00 0.00 H new ATOM 0 HE ARG A 1 10.610 -1.904 -19.546 1.00 0.00 H new ATOM 0 HH11 ARG A 1 7.774 -3.058 -21.359 1.00 0.00 H new ATOM 0 HH12 ARG A 1 8.664 -3.126 -22.884 1.00 0.00 H new ATOM 0 HH21 ARG A 1 11.663 -2.016 -21.508 1.00 0.00 H new ATOM 0 HH22 ARG A 1 10.818 -2.549 -22.964 1.00 0.00 H new ATOM 25 N SER A 2 9.387 -0.101 -14.081 1.00 0.00 N ATOM 26 CA SER A 2 10.637 -0.156 -13.325 1.00 0.00 C ATOM 27 C SER A 2 10.688 -1.365 -12.388 1.00 0.00 C ATOM 28 O SER A 2 11.770 -1.867 -12.081 1.00 0.00 O ATOM 29 CB SER A 2 10.803 1.125 -12.508 1.00 0.00 C ATOM 30 OG SER A 2 9.809 1.164 -11.494 1.00 0.00 O ATOM 0 H SER A 2 8.844 0.751 -13.943 1.00 0.00 H new ATOM 0 HA SER A 2 11.451 -0.254 -14.044 1.00 0.00 H new ATOM 0 HB2 SER A 2 11.797 1.160 -12.061 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.714 1.998 -13.155 1.00 0.00 H new ATOM 0 HG SER A 2 9.912 1.983 -10.966 1.00 0.00 H new ATOM 36 N LEU A 3 9.527 -1.833 -11.933 1.00 0.00 N ATOM 37 CA LEU A 3 9.477 -2.978 -11.027 1.00 0.00 C ATOM 38 C LEU A 3 10.170 -4.191 -11.645 1.00 0.00 C ATOM 39 O LEU A 3 10.850 -4.945 -10.949 1.00 0.00 O ATOM 40 CB LEU A 3 8.020 -3.324 -10.709 1.00 0.00 C ATOM 41 CG LEU A 3 7.971 -4.427 -9.648 1.00 0.00 C ATOM 42 CD1 LEU A 3 8.434 -3.864 -8.303 1.00 0.00 C ATOM 43 CD2 LEU A 3 6.536 -4.940 -9.517 1.00 0.00 C ATOM 0 H LEU A 3 8.617 -1.441 -12.174 1.00 0.00 H new ATOM 0 HA LEU A 3 9.999 -2.712 -10.108 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.496 -2.438 -10.351 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.509 -3.653 -11.614 1.00 0.00 H new ATOM 0 HG LEU A 3 8.627 -5.246 -9.944 1.00 0.00 H new ATOM 0 HD11 LEU A 3 8.399 -4.650 -7.548 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.455 -3.495 -8.395 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.778 -3.046 -8.006 1.00 0.00 H new ATOM 0 HD21 LEU A 3 6.498 -5.726 -8.762 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.882 -4.120 -9.221 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.204 -5.341 -10.475 1.00 0.00 H new ATOM 55 N LEU A 4 9.997 -4.375 -12.951 1.00 0.00 N ATOM 56 CA LEU A 4 10.598 -5.512 -13.636 1.00 0.00 C ATOM 57 C LEU A 4 12.116 -5.494 -13.479 1.00 0.00 C ATOM 58 O LEU A 4 12.741 -6.535 -13.281 1.00 0.00 O ATOM 59 CB LEU A 4 10.234 -5.475 -15.122 1.00 0.00 C ATOM 60 CG LEU A 4 10.743 -6.743 -15.811 1.00 0.00 C ATOM 61 CD1 LEU A 4 9.906 -7.942 -15.357 1.00 0.00 C ATOM 62 CD2 LEU A 4 10.618 -6.583 -17.327 1.00 0.00 C ATOM 0 H LEU A 4 9.450 -3.757 -13.550 1.00 0.00 H new ATOM 0 HA LEU A 4 10.212 -6.428 -13.189 1.00 0.00 H new ATOM 0 HB2 LEU A 4 9.153 -5.395 -15.239 1.00 0.00 H new ATOM 0 HB3 LEU A 4 10.672 -4.594 -15.591 1.00 0.00 H new ATOM 0 HG LEU A 4 11.787 -6.906 -15.545 1.00 0.00 H new ATOM 0 HD11 LEU A 4 10.268 -8.845 -15.848 1.00 0.00 H new ATOM 0 HD12 LEU A 4 9.991 -8.057 -14.276 1.00 0.00 H new ATOM 0 HD13 LEU A 4 8.862 -7.778 -15.623 1.00 0.00 H new ATOM 0 HD21 LEU A 4 10.980 -7.486 -17.819 1.00 0.00 H new ATOM 0 HD22 LEU A 4 9.573 -6.420 -17.591 1.00 0.00 H new ATOM 0 HD23 LEU A 4 11.212 -5.729 -17.653 1.00 0.00 H new ATOM 74 N GLU A 5 12.703 -4.304 -13.567 1.00 0.00 N ATOM 75 CA GLU A 5 14.149 -4.166 -13.423 1.00 0.00 C ATOM 76 C GLU A 5 14.597 -4.555 -12.016 1.00 0.00 C ATOM 77 O GLU A 5 15.642 -5.180 -11.839 1.00 0.00 O ATOM 78 CB GLU A 5 14.565 -2.722 -13.708 1.00 0.00 C ATOM 79 CG GLU A 5 14.243 -2.372 -15.166 1.00 0.00 C ATOM 80 CD GLU A 5 14.717 -0.961 -15.530 1.00 0.00 C ATOM 81 OE1 GLU A 5 15.095 -0.209 -14.643 1.00 0.00 O ATOM 82 OE2 GLU A 5 14.695 -0.648 -16.709 1.00 0.00 O ATOM 0 H GLU A 5 12.206 -3.429 -13.736 1.00 0.00 H new ATOM 0 HA GLU A 5 14.627 -4.835 -14.139 1.00 0.00 H new ATOM 0 HB2 GLU A 5 14.041 -2.043 -13.036 1.00 0.00 H new ATOM 0 HB3 GLU A 5 15.631 -2.596 -13.520 1.00 0.00 H new ATOM 0 HG2 GLU A 5 14.718 -3.097 -15.827 1.00 0.00 H new ATOM 0 HG3 GLU A 5 13.168 -2.448 -15.329 1.00 0.00 H new ATOM 89 N GLY A 6 13.801 -4.181 -11.018 1.00 0.00 N ATOM 90 CA GLY A 6 14.126 -4.497 -9.630 1.00 0.00 C ATOM 91 C GLY A 6 15.311 -3.675 -9.119 1.00 0.00 C ATOM 92 O GLY A 6 16.060 -4.135 -8.256 1.00 0.00 O ATOM 0 H GLY A 6 12.932 -3.662 -11.143 1.00 0.00 H new ATOM 0 HA2 GLY A 6 13.256 -4.308 -9.002 1.00 0.00 H new ATOM 0 HA3 GLY A 6 14.357 -5.559 -9.544 1.00 0.00 H new ATOM 96 N GLU A 7 15.481 -2.463 -9.644 1.00 0.00 N ATOM 97 CA GLU A 7 16.580 -1.596 -9.227 1.00 0.00 C ATOM 98 C GLU A 7 16.045 -0.323 -8.580 1.00 0.00 C ATOM 99 O GLU A 7 15.081 0.271 -9.063 1.00 0.00 O ATOM 100 CB GLU A 7 17.440 -1.227 -10.437 1.00 0.00 C ATOM 101 CG GLU A 7 18.688 -0.469 -9.967 1.00 0.00 C ATOM 102 CD GLU A 7 19.545 0.011 -11.144 1.00 0.00 C ATOM 103 OE1 GLU A 7 19.172 -0.210 -12.287 1.00 0.00 O ATOM 104 OE2 GLU A 7 20.578 0.602 -10.878 1.00 0.00 O ATOM 0 H GLU A 7 14.873 -2.060 -10.357 1.00 0.00 H new ATOM 0 HA GLU A 7 17.185 -2.135 -8.498 1.00 0.00 H new ATOM 0 HB2 GLU A 7 17.731 -2.128 -10.978 1.00 0.00 H new ATOM 0 HB3 GLU A 7 16.867 -0.611 -11.129 1.00 0.00 H new ATOM 0 HG2 GLU A 7 18.386 0.388 -9.365 1.00 0.00 H new ATOM 0 HG3 GLU A 7 19.285 -1.116 -9.324 1.00 0.00 H new ATOM 111 N ILE A 8 16.677 0.089 -7.485 1.00 0.00 N ATOM 112 CA ILE A 8 16.294 1.316 -6.787 1.00 0.00 C ATOM 113 C ILE A 8 17.426 2.341 -6.925 1.00 0.00 C ATOM 114 O ILE A 8 18.592 1.958 -6.800 1.00 0.00 O ATOM 115 CB ILE A 8 16.017 0.973 -5.314 1.00 0.00 C ATOM 116 CG1 ILE A 8 15.382 2.174 -4.576 1.00 0.00 C ATOM 117 CG2 ILE A 8 17.289 0.462 -4.621 1.00 0.00 C ATOM 118 CD1 ILE A 8 16.386 3.255 -4.127 1.00 0.00 C ATOM 0 H ILE A 8 17.459 -0.409 -7.060 1.00 0.00 H new ATOM 0 HA ILE A 8 15.391 1.749 -7.217 1.00 0.00 H new ATOM 0 HB ILE A 8 15.290 0.161 -5.278 1.00 0.00 H new ATOM 0 HG12 ILE A 8 14.641 2.634 -5.229 1.00 0.00 H new ATOM 0 HG13 ILE A 8 14.849 1.805 -3.700 1.00 0.00 H new ATOM 0 HG21 ILE A 8 17.067 0.226 -3.580 1.00 0.00 H new ATOM 0 HG22 ILE A 8 17.644 -0.435 -5.128 1.00 0.00 H new ATOM 0 HG23 ILE A 8 18.060 1.232 -4.662 1.00 0.00 H new ATOM 0 HD11 ILE A 8 15.853 4.058 -3.619 1.00 0.00 H new ATOM 0 HD12 ILE A 8 17.114 2.815 -3.446 1.00 0.00 H new ATOM 0 HD13 ILE A 8 16.902 3.657 -4.999 1.00 0.00 H new ATOM 130 N PRO A 9 17.148 3.607 -7.176 1.00 0.00 N ATOM 131 CA PRO A 9 18.235 4.624 -7.330 1.00 0.00 C ATOM 132 C PRO A 9 19.253 4.556 -6.196 1.00 0.00 C ATOM 133 O PRO A 9 19.015 5.075 -5.106 1.00 0.00 O ATOM 134 CB PRO A 9 17.503 5.965 -7.320 1.00 0.00 C ATOM 135 CG PRO A 9 16.128 5.661 -7.803 1.00 0.00 C ATOM 136 CD PRO A 9 15.822 4.233 -7.354 1.00 0.00 C ATOM 0 HA PRO A 9 18.810 4.460 -8.241 1.00 0.00 H new ATOM 0 HB2 PRO A 9 17.483 6.395 -6.319 1.00 0.00 H new ATOM 0 HB3 PRO A 9 17.997 6.689 -7.968 1.00 0.00 H new ATOM 0 HG2 PRO A 9 15.405 6.363 -7.386 1.00 0.00 H new ATOM 0 HG3 PRO A 9 16.069 5.749 -8.888 1.00 0.00 H new ATOM 0 HD2 PRO A 9 15.251 4.223 -6.426 1.00 0.00 H new ATOM 0 HD3 PRO A 9 15.229 3.702 -8.099 1.00 0.00 H new ATOM 144 N PHE A 10 20.386 3.911 -6.459 1.00 0.00 N ATOM 145 CA PHE A 10 21.443 3.805 -5.459 1.00 0.00 C ATOM 146 C PHE A 10 20.908 3.155 -4.178 1.00 0.00 C ATOM 147 O PHE A 10 20.509 3.865 -3.252 1.00 0.00 O ATOM 148 CB PHE A 10 21.998 5.196 -5.144 1.00 0.00 C ATOM 149 CG PHE A 10 22.761 5.812 -6.293 1.00 0.00 C ATOM 150 CD1 PHE A 10 24.139 5.594 -6.413 1.00 0.00 C ATOM 151 CD2 PHE A 10 22.091 6.598 -7.237 1.00 0.00 C ATOM 152 CE1 PHE A 10 24.847 6.164 -7.478 1.00 0.00 C ATOM 153 CE2 PHE A 10 22.799 7.168 -8.302 1.00 0.00 C ATOM 154 CZ PHE A 10 24.177 6.951 -8.423 1.00 0.00 C ATOM 0 H PHE A 10 20.595 3.457 -7.348 1.00 0.00 H new ATOM 0 HA PHE A 10 22.241 3.179 -5.859 1.00 0.00 H new ATOM 0 HB2 PHE A 10 21.174 5.855 -4.870 1.00 0.00 H new ATOM 0 HB3 PHE A 10 22.654 5.129 -4.276 1.00 0.00 H new ATOM 0 HD1 PHE A 10 24.655 4.987 -5.684 1.00 0.00 H new ATOM 0 HD2 PHE A 10 21.028 6.765 -7.144 1.00 0.00 H new ATOM 0 HE1 PHE A 10 25.910 5.997 -7.571 1.00 0.00 H new ATOM 0 HE2 PHE A 10 22.282 7.775 -9.030 1.00 0.00 H new ATOM 0 HZ PHE A 10 24.723 7.390 -9.245 1.00 0.00 H new ATOM 164 N PRO A 11 20.877 1.838 -4.097 1.00 0.00 N ATOM 165 CA PRO A 11 20.316 1.149 -2.895 1.00 0.00 C ATOM 166 C PRO A 11 21.098 1.501 -1.621 1.00 0.00 C ATOM 167 O PRO A 11 22.327 1.602 -1.679 1.00 0.00 O ATOM 168 CB PRO A 11 20.431 -0.349 -3.212 1.00 0.00 C ATOM 169 CG PRO A 11 20.660 -0.443 -4.682 1.00 0.00 C ATOM 170 CD PRO A 11 21.349 0.855 -5.094 1.00 0.00 C ATOM 0 HA PRO A 11 19.288 1.455 -2.701 1.00 0.00 H new ATOM 0 HB2 PRO A 11 21.254 -0.802 -2.659 1.00 0.00 H new ATOM 0 HB3 PRO A 11 19.523 -0.879 -2.924 1.00 0.00 H new ATOM 0 HG2 PRO A 11 21.280 -1.306 -4.924 1.00 0.00 H new ATOM 0 HG3 PRO A 11 19.717 -0.569 -5.215 1.00 0.00 H new ATOM 0 HD2 PRO A 11 22.434 0.755 -5.074 1.00 0.00 H new ATOM 0 HD3 PRO A 11 21.074 1.149 -6.107 1.00 0.00 H new ATOM 178 N PRO A 12 20.452 1.659 -0.482 1.00 0.00 N ATOM 179 CA PRO A 12 21.176 2.013 0.779 1.00 0.00 C ATOM 180 C PRO A 12 22.249 0.984 1.119 1.00 0.00 C ATOM 181 O PRO A 12 23.436 1.299 1.163 1.00 0.00 O ATOM 182 CB PRO A 12 20.091 2.048 1.863 1.00 0.00 C ATOM 183 CG PRO A 12 18.798 2.172 1.135 1.00 0.00 C ATOM 184 CD PRO A 12 19.004 1.514 -0.227 1.00 0.00 C ATOM 0 HA PRO A 12 21.698 2.965 0.686 1.00 0.00 H new ATOM 0 HB2 PRO A 12 20.114 1.142 2.469 1.00 0.00 H new ATOM 0 HB3 PRO A 12 20.241 2.889 2.540 1.00 0.00 H new ATOM 0 HG2 PRO A 12 17.994 1.682 1.685 1.00 0.00 H new ATOM 0 HG3 PRO A 12 18.515 3.219 1.022 1.00 0.00 H new ATOM 0 HD2 PRO A 12 18.705 0.466 -0.213 1.00 0.00 H new ATOM 0 HD3 PRO A 12 18.412 2.004 -1.000 1.00 0.00 H new ATOM 192 N THR A 13 21.824 -0.254 1.337 1.00 0.00 N ATOM 193 CA THR A 13 22.758 -1.320 1.694 1.00 0.00 C ATOM 194 C THR A 13 23.845 -1.536 0.633 1.00 0.00 C ATOM 195 O THR A 13 24.892 -2.103 0.934 1.00 0.00 O ATOM 196 CB THR A 13 21.989 -2.627 1.901 1.00 0.00 C ATOM 197 OG1 THR A 13 22.902 -3.664 2.235 1.00 0.00 O ATOM 198 CG2 THR A 13 21.244 -2.995 0.617 1.00 0.00 C ATOM 0 H THR A 13 20.849 -0.545 1.274 1.00 0.00 H new ATOM 0 HA THR A 13 23.256 -1.015 2.614 1.00 0.00 H new ATOM 0 HB THR A 13 21.270 -2.500 2.710 1.00 0.00 H new ATOM 0 HG1 THR A 13 22.411 -4.501 2.369 1.00 0.00 H new ATOM 0 HG21 THR A 13 20.697 -3.926 0.768 1.00 0.00 H new ATOM 0 HG22 THR A 13 20.543 -2.200 0.362 1.00 0.00 H new ATOM 0 HG23 THR A 13 21.960 -3.122 -0.195 1.00 0.00 H new ATOM 206 N SER A 14 23.645 -1.028 -0.583 1.00 0.00 N ATOM 207 CA SER A 14 24.553 -1.328 -1.685 1.00 0.00 C ATOM 208 C SER A 14 25.781 -0.437 -1.589 1.00 0.00 C ATOM 209 O SER A 14 26.917 -0.909 -1.546 1.00 0.00 O ATOM 210 CB SER A 14 23.852 -1.099 -3.024 1.00 0.00 C ATOM 211 OG SER A 14 24.784 -1.296 -4.079 1.00 0.00 O ATOM 0 H SER A 14 22.869 -0.412 -0.827 1.00 0.00 H new ATOM 0 HA SER A 14 24.856 -2.373 -1.621 1.00 0.00 H new ATOM 0 HB2 SER A 14 23.013 -1.786 -3.131 1.00 0.00 H new ATOM 0 HB3 SER A 14 23.444 -0.089 -3.067 1.00 0.00 H new ATOM 0 HG SER A 14 24.339 -1.152 -4.940 1.00 0.00 H new ATOM 217 N ILE A 15 25.532 0.863 -1.513 1.00 0.00 N ATOM 218 CA ILE A 15 26.612 1.818 -1.302 1.00 0.00 C ATOM 219 C ILE A 15 27.273 1.570 0.055 1.00 0.00 C ATOM 220 O ILE A 15 28.491 1.682 0.191 1.00 0.00 O ATOM 221 CB ILE A 15 26.080 3.253 -1.397 1.00 0.00 C ATOM 222 CG1 ILE A 15 27.245 4.237 -1.276 1.00 0.00 C ATOM 223 CG2 ILE A 15 25.060 3.524 -0.288 1.00 0.00 C ATOM 224 CD1 ILE A 15 26.799 5.620 -1.754 1.00 0.00 C ATOM 0 H ILE A 15 24.603 1.277 -1.593 1.00 0.00 H new ATOM 0 HA ILE A 15 27.363 1.683 -2.081 1.00 0.00 H new ATOM 0 HB ILE A 15 25.587 3.382 -2.361 1.00 0.00 H new ATOM 0 HG12 ILE A 15 27.584 4.290 -0.241 1.00 0.00 H new ATOM 0 HG13 ILE A 15 28.090 3.891 -1.871 1.00 0.00 H new ATOM 0 HG21 ILE A 15 24.694 4.547 -0.372 1.00 0.00 H new ATOM 0 HG22 ILE A 15 24.224 2.831 -0.385 1.00 0.00 H new ATOM 0 HG23 ILE A 15 25.534 3.387 0.684 1.00 0.00 H new ATOM 0 HD11 ILE A 15 27.630 6.320 -1.667 1.00 0.00 H new ATOM 0 HD12 ILE A 15 26.482 5.560 -2.795 1.00 0.00 H new ATOM 0 HD13 ILE A 15 25.967 5.966 -1.141 1.00 0.00 H new ATOM 236 N LEU A 16 26.471 1.190 1.051 1.00 0.00 N ATOM 237 CA LEU A 16 27.012 0.874 2.367 1.00 0.00 C ATOM 238 C LEU A 16 27.950 -0.328 2.282 1.00 0.00 C ATOM 239 O LEU A 16 29.001 -0.353 2.920 1.00 0.00 O ATOM 240 CB LEU A 16 25.872 0.571 3.343 1.00 0.00 C ATOM 241 CG LEU A 16 26.439 0.385 4.753 1.00 0.00 C ATOM 242 CD1 LEU A 16 26.912 1.734 5.297 1.00 0.00 C ATOM 243 CD2 LEU A 16 25.348 -0.178 5.667 1.00 0.00 C ATOM 0 H LEU A 16 25.459 1.095 0.971 1.00 0.00 H new ATOM 0 HA LEU A 16 27.574 1.735 2.727 1.00 0.00 H new ATOM 0 HB2 LEU A 16 25.148 1.385 3.336 1.00 0.00 H new ATOM 0 HB3 LEU A 16 25.343 -0.329 3.031 1.00 0.00 H new ATOM 0 HG LEU A 16 27.281 -0.306 4.718 1.00 0.00 H new ATOM 0 HD11 LEU A 16 27.315 1.600 6.301 1.00 0.00 H new ATOM 0 HD12 LEU A 16 27.687 2.138 4.645 1.00 0.00 H new ATOM 0 HD13 LEU A 16 26.071 2.427 5.333 1.00 0.00 H new ATOM 0 HD21 LEU A 16 25.748 -0.312 6.672 1.00 0.00 H new ATOM 0 HD22 LEU A 16 24.508 0.516 5.700 1.00 0.00 H new ATOM 0 HD23 LEU A 16 25.010 -1.139 5.280 1.00 0.00 H new ATOM 255 N LEU A 17 27.585 -1.314 1.468 1.00 0.00 N ATOM 256 CA LEU A 17 28.371 -2.541 1.370 1.00 0.00 C ATOM 257 C LEU A 17 29.755 -2.237 0.810 1.00 0.00 C ATOM 258 O LEU A 17 30.769 -2.705 1.329 1.00 0.00 O ATOM 259 CB LEU A 17 27.654 -3.549 0.466 1.00 0.00 C ATOM 260 CG LEU A 17 28.318 -4.925 0.586 1.00 0.00 C ATOM 261 CD1 LEU A 17 27.296 -6.019 0.265 1.00 0.00 C ATOM 262 CD2 LEU A 17 29.487 -5.026 -0.398 1.00 0.00 C ATOM 0 H LEU A 17 26.758 -1.289 0.872 1.00 0.00 H new ATOM 0 HA LEU A 17 28.480 -2.968 2.367 1.00 0.00 H new ATOM 0 HB2 LEU A 17 26.603 -3.618 0.746 1.00 0.00 H new ATOM 0 HB3 LEU A 17 27.687 -3.209 -0.569 1.00 0.00 H new ATOM 0 HG LEU A 17 28.687 -5.053 1.604 1.00 0.00 H new ATOM 0 HD11 LEU A 17 27.770 -6.997 0.351 1.00 0.00 H new ATOM 0 HD12 LEU A 17 26.464 -5.957 0.966 1.00 0.00 H new ATOM 0 HD13 LEU A 17 26.925 -5.884 -0.751 1.00 0.00 H new ATOM 0 HD21 LEU A 17 29.955 -6.006 -0.308 1.00 0.00 H new ATOM 0 HD22 LEU A 17 29.119 -4.892 -1.415 1.00 0.00 H new ATOM 0 HD23 LEU A 17 30.220 -4.252 -0.172 1.00 0.00 H new ATOM 274 N LEU A 18 29.791 -1.421 -0.236 1.00 0.00 N ATOM 275 CA LEU A 18 31.059 -1.020 -0.830 1.00 0.00 C ATOM 276 C LEU A 18 31.914 -0.300 0.207 1.00 0.00 C ATOM 277 O LEU A 18 33.111 -0.560 0.328 1.00 0.00 O ATOM 278 CB LEU A 18 30.810 -0.097 -2.027 1.00 0.00 C ATOM 279 CG LEU A 18 29.947 -0.814 -3.067 1.00 0.00 C ATOM 280 CD1 LEU A 18 29.611 0.152 -4.204 1.00 0.00 C ATOM 281 CD2 LEU A 18 30.712 -2.012 -3.638 1.00 0.00 C ATOM 0 H LEU A 18 28.965 -1.027 -0.687 1.00 0.00 H new ATOM 0 HA LEU A 18 31.586 -1.911 -1.172 1.00 0.00 H new ATOM 0 HB2 LEU A 18 30.314 0.815 -1.697 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.760 0.200 -2.472 1.00 0.00 H new ATOM 0 HG LEU A 18 29.029 -1.160 -2.592 1.00 0.00 H new ATOM 0 HD11 LEU A 18 28.996 -0.358 -4.945 1.00 0.00 H new ATOM 0 HD12 LEU A 18 29.064 1.007 -3.806 1.00 0.00 H new ATOM 0 HD13 LEU A 18 30.533 0.497 -4.673 1.00 0.00 H new ATOM 0 HD21 LEU A 18 30.093 -2.519 -4.378 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.631 -1.665 -4.110 1.00 0.00 H new ATOM 0 HD23 LEU A 18 30.956 -2.705 -2.833 1.00 0.00 H new ATOM 293 N LEU A 19 31.283 0.574 0.985 1.00 0.00 N ATOM 294 CA LEU A 19 31.995 1.287 2.039 1.00 0.00 C ATOM 295 C LEU A 19 32.623 0.299 3.019 1.00 0.00 C ATOM 296 O LEU A 19 33.761 0.476 3.453 1.00 0.00 O ATOM 297 CB LEU A 19 31.032 2.213 2.786 1.00 0.00 C ATOM 298 CG LEU A 19 31.806 3.056 3.802 1.00 0.00 C ATOM 299 CD1 LEU A 19 32.667 4.083 3.063 1.00 0.00 C ATOM 300 CD2 LEU A 19 30.818 3.785 4.715 1.00 0.00 C ATOM 0 H LEU A 19 30.292 0.804 0.907 1.00 0.00 H new ATOM 0 HA LEU A 19 32.786 1.882 1.583 1.00 0.00 H new ATOM 0 HB2 LEU A 19 30.516 2.862 2.079 1.00 0.00 H new ATOM 0 HB3 LEU A 19 30.268 1.625 3.295 1.00 0.00 H new ATOM 0 HG LEU A 19 32.446 2.407 4.400 1.00 0.00 H new ATOM 0 HD11 LEU A 19 33.218 4.684 3.786 1.00 0.00 H new ATOM 0 HD12 LEU A 19 33.370 3.566 2.410 1.00 0.00 H new ATOM 0 HD13 LEU A 19 32.027 4.732 2.466 1.00 0.00 H new ATOM 0 HD21 LEU A 19 31.368 4.386 5.439 1.00 0.00 H new ATOM 0 HD22 LEU A 19 30.179 4.434 4.116 1.00 0.00 H new ATOM 0 HD23 LEU A 19 30.203 3.055 5.241 1.00 0.00 H new ATOM 312 N ALA A 20 31.891 -0.764 3.337 1.00 0.00 N ATOM 313 CA ALA A 20 32.371 -1.746 4.302 1.00 0.00 C ATOM 314 C ALA A 20 33.657 -2.400 3.810 1.00 0.00 C ATOM 315 O ALA A 20 34.632 -2.516 4.553 1.00 0.00 O ATOM 316 CB ALA A 20 31.304 -2.819 4.529 1.00 0.00 C ATOM 0 H ALA A 20 30.971 -0.966 2.945 1.00 0.00 H new ATOM 0 HA ALA A 20 32.576 -1.233 5.241 1.00 0.00 H new ATOM 0 HB1 ALA A 20 31.670 -3.549 5.251 1.00 0.00 H new ATOM 0 HB2 ALA A 20 30.396 -2.354 4.912 1.00 0.00 H new ATOM 0 HB3 ALA A 20 31.085 -3.320 3.586 1.00 0.00 H new ATOM 322 N CYS A 21 33.668 -2.793 2.541 1.00 0.00 N ATOM 323 CA CYS A 21 34.830 -3.470 1.977 1.00 0.00 C ATOM 324 C CYS A 21 36.063 -2.582 2.082 1.00 0.00 C ATOM 325 O CYS A 21 37.121 -3.014 2.541 1.00 0.00 O ATOM 326 CB CYS A 21 34.571 -3.818 0.510 1.00 0.00 C ATOM 327 SG CYS A 21 33.217 -5.015 0.403 1.00 0.00 S ATOM 0 H CYS A 21 32.895 -2.657 1.890 1.00 0.00 H new ATOM 0 HA CYS A 21 35.005 -4.387 2.540 1.00 0.00 H new ATOM 0 HB2 CYS A 21 34.319 -2.917 -0.049 1.00 0.00 H new ATOM 0 HB3 CYS A 21 35.473 -4.232 0.059 1.00 0.00 H new ATOM 0 HG CYS A 21 32.119 -4.467 0.832 1.00 0.00 H new ATOM 333 N ILE A 22 35.908 -1.320 1.698 1.00 0.00 N ATOM 334 CA ILE A 22 37.031 -0.388 1.710 1.00 0.00 C ATOM 335 C ILE A 22 37.609 -0.280 3.120 1.00 0.00 C ATOM 336 O ILE A 22 38.824 -0.300 3.308 1.00 0.00 O ATOM 337 CB ILE A 22 36.574 0.989 1.212 1.00 0.00 C ATOM 338 CG1 ILE A 22 36.005 0.852 -0.202 1.00 0.00 C ATOM 339 CG2 ILE A 22 37.758 1.961 1.176 1.00 0.00 C ATOM 340 CD1 ILE A 22 35.370 2.177 -0.630 1.00 0.00 C ATOM 0 H ILE A 22 35.026 -0.921 1.378 1.00 0.00 H new ATOM 0 HA ILE A 22 37.809 -0.760 1.044 1.00 0.00 H new ATOM 0 HB ILE A 22 35.813 1.373 1.891 1.00 0.00 H new ATOM 0 HG12 ILE A 22 36.797 0.575 -0.898 1.00 0.00 H new ATOM 0 HG13 ILE A 22 35.262 0.055 -0.230 1.00 0.00 H new ATOM 0 HG21 ILE A 22 37.419 2.934 0.821 1.00 0.00 H new ATOM 0 HG22 ILE A 22 38.174 2.065 2.178 1.00 0.00 H new ATOM 0 HG23 ILE A 22 38.525 1.576 0.503 1.00 0.00 H new ATOM 0 HD11 ILE A 22 34.965 2.078 -1.637 1.00 0.00 H new ATOM 0 HD12 ILE A 22 34.567 2.435 0.060 1.00 0.00 H new ATOM 0 HD13 ILE A 22 36.125 2.963 -0.618 1.00 0.00 H new ATOM 352 N PHE A 23 36.728 -0.195 4.110 1.00 0.00 N ATOM 353 CA PHE A 23 37.168 -0.055 5.494 1.00 0.00 C ATOM 354 C PHE A 23 38.046 -1.234 5.895 1.00 0.00 C ATOM 355 O PHE A 23 39.119 -1.058 6.473 1.00 0.00 O ATOM 356 CB PHE A 23 35.958 0.025 6.426 1.00 0.00 C ATOM 357 CG PHE A 23 36.329 0.284 7.866 1.00 0.00 C ATOM 358 CD1 PHE A 23 36.574 -0.791 8.730 1.00 0.00 C ATOM 359 CD2 PHE A 23 36.431 1.598 8.338 1.00 0.00 C ATOM 360 CE1 PHE A 23 36.919 -0.551 10.066 1.00 0.00 C ATOM 361 CE2 PHE A 23 36.777 1.838 9.674 1.00 0.00 C ATOM 362 CZ PHE A 23 37.021 0.763 10.538 1.00 0.00 C ATOM 0 H PHE A 23 35.716 -0.220 3.984 1.00 0.00 H new ATOM 0 HA PHE A 23 37.748 0.864 5.579 1.00 0.00 H new ATOM 0 HB2 PHE A 23 35.294 0.818 6.081 1.00 0.00 H new ATOM 0 HB3 PHE A 23 35.399 -0.908 6.365 1.00 0.00 H new ATOM 0 HD1 PHE A 23 36.497 -1.805 8.366 1.00 0.00 H new ATOM 0 HD2 PHE A 23 36.243 2.427 7.672 1.00 0.00 H new ATOM 0 HE1 PHE A 23 37.106 -1.380 10.732 1.00 0.00 H new ATOM 0 HE2 PHE A 23 36.856 2.852 10.038 1.00 0.00 H new ATOM 0 HZ PHE A 23 37.288 0.948 11.568 1.00 0.00 H new ATOM 372 N LEU A 24 37.607 -2.438 5.545 1.00 0.00 N ATOM 373 CA LEU A 24 38.331 -3.643 5.933 1.00 0.00 C ATOM 374 C LEU A 24 39.763 -3.596 5.412 1.00 0.00 C ATOM 375 O LEU A 24 40.710 -3.911 6.133 1.00 0.00 O ATOM 376 CB LEU A 24 37.629 -4.884 5.375 1.00 0.00 C ATOM 377 CG LEU A 24 36.232 -5.010 5.987 1.00 0.00 C ATOM 378 CD1 LEU A 24 35.468 -6.135 5.286 1.00 0.00 C ATOM 379 CD2 LEU A 24 36.357 -5.339 7.475 1.00 0.00 C ATOM 0 H LEU A 24 36.762 -2.605 4.999 1.00 0.00 H new ATOM 0 HA LEU A 24 38.349 -3.695 7.022 1.00 0.00 H new ATOM 0 HB2 LEU A 24 37.555 -4.814 4.290 1.00 0.00 H new ATOM 0 HB3 LEU A 24 38.215 -5.776 5.598 1.00 0.00 H new ATOM 0 HG LEU A 24 35.695 -4.069 5.862 1.00 0.00 H new ATOM 0 HD11 LEU A 24 34.473 -6.225 5.721 1.00 0.00 H new ATOM 0 HD12 LEU A 24 35.380 -5.908 4.224 1.00 0.00 H new ATOM 0 HD13 LEU A 24 36.006 -7.074 5.413 1.00 0.00 H new ATOM 0 HD21 LEU A 24 35.363 -5.429 7.912 1.00 0.00 H new ATOM 0 HD22 LEU A 24 36.893 -6.280 7.596 1.00 0.00 H new ATOM 0 HD23 LEU A 24 36.904 -4.542 7.979 1.00 0.00 H new ATOM 391 N ILE A 25 39.916 -3.170 4.164 1.00 0.00 N ATOM 392 CA ILE A 25 41.242 -3.094 3.557 1.00 0.00 C ATOM 393 C ILE A 25 42.125 -2.106 4.315 1.00 0.00 C ATOM 394 O ILE A 25 43.277 -2.402 4.626 1.00 0.00 O ATOM 395 CB ILE A 25 41.126 -2.675 2.085 1.00 0.00 C ATOM 396 CG1 ILE A 25 40.197 -3.635 1.322 1.00 0.00 C ATOM 397 CG2 ILE A 25 42.508 -2.681 1.424 1.00 0.00 C ATOM 398 CD1 ILE A 25 40.679 -5.093 1.411 1.00 0.00 C ATOM 0 H ILE A 25 39.150 -2.875 3.558 1.00 0.00 H new ATOM 0 HA ILE A 25 41.702 -4.081 3.610 1.00 0.00 H new ATOM 0 HB ILE A 25 40.708 -1.669 2.050 1.00 0.00 H new ATOM 0 HG12 ILE A 25 39.188 -3.561 1.727 1.00 0.00 H new ATOM 0 HG13 ILE A 25 40.144 -3.334 0.276 1.00 0.00 H new ATOM 0 HG21 ILE A 25 42.413 -2.382 0.380 1.00 0.00 H new ATOM 0 HG22 ILE A 25 43.163 -1.982 1.944 1.00 0.00 H new ATOM 0 HG23 ILE A 25 42.932 -3.684 1.477 1.00 0.00 H new ATOM 0 HD11 ILE A 25 39.994 -5.737 0.859 1.00 0.00 H new ATOM 0 HD12 ILE A 25 41.678 -5.173 0.982 1.00 0.00 H new ATOM 0 HD13 ILE A 25 40.707 -5.404 2.455 1.00 0.00 H new ATOM 410 N LYS A 26 41.572 -0.942 4.639 1.00 0.00 N ATOM 411 CA LYS A 26 42.357 0.110 5.278 1.00 0.00 C ATOM 412 C LYS A 26 42.961 -0.380 6.590 1.00 0.00 C ATOM 413 O LYS A 26 44.108 -0.071 6.908 1.00 0.00 O ATOM 414 CB LYS A 26 41.472 1.330 5.543 1.00 0.00 C ATOM 415 CG LYS A 26 41.031 1.939 4.210 1.00 0.00 C ATOM 416 CD LYS A 26 40.019 3.058 4.463 1.00 0.00 C ATOM 417 CE LYS A 26 40.714 4.246 5.132 1.00 0.00 C ATOM 418 NZ LYS A 26 41.841 4.713 4.276 1.00 0.00 N ATOM 0 H LYS A 26 40.594 -0.704 4.472 1.00 0.00 H new ATOM 0 HA LYS A 26 43.169 0.386 4.606 1.00 0.00 H new ATOM 0 HB2 LYS A 26 40.600 1.040 6.129 1.00 0.00 H new ATOM 0 HB3 LYS A 26 42.018 2.069 6.130 1.00 0.00 H new ATOM 0 HG2 LYS A 26 41.896 2.332 3.675 1.00 0.00 H new ATOM 0 HG3 LYS A 26 40.587 1.170 3.577 1.00 0.00 H new ATOM 0 HD2 LYS A 26 39.568 3.372 3.522 1.00 0.00 H new ATOM 0 HD3 LYS A 26 39.211 2.693 5.098 1.00 0.00 H new ATOM 0 HE2 LYS A 26 40.002 5.057 5.287 1.00 0.00 H new ATOM 0 HE3 LYS A 26 41.086 3.956 6.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 42.025 5.719 4.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 42.694 4.159 4.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 41.591 4.587 3.274 1.00 0.00 H new ATOM 432 N ILE A 27 42.181 -1.144 7.346 1.00 0.00 N ATOM 433 CA ILE A 27 42.660 -1.675 8.621 1.00 0.00 C ATOM 434 C ILE A 27 43.763 -2.712 8.406 1.00 0.00 C ATOM 435 O ILE A 27 44.822 -2.641 9.029 1.00 0.00 O ATOM 436 CB ILE A 27 41.496 -2.305 9.401 1.00 0.00 C ATOM 437 CG1 ILE A 27 40.355 -1.289 9.581 1.00 0.00 C ATOM 438 CG2 ILE A 27 41.974 -2.774 10.779 1.00 0.00 C ATOM 439 CD1 ILE A 27 40.828 -0.015 10.298 1.00 0.00 C ATOM 0 H ILE A 27 41.226 -1.408 7.105 1.00 0.00 H new ATOM 0 HA ILE A 27 43.075 -0.848 9.197 1.00 0.00 H new ATOM 0 HB ILE A 27 41.129 -3.160 8.832 1.00 0.00 H new ATOM 0 HG12 ILE A 27 39.946 -1.026 8.605 1.00 0.00 H new ATOM 0 HG13 ILE A 27 39.547 -1.748 10.151 1.00 0.00 H new ATOM 0 HG21 ILE A 27 41.140 -3.218 11.322 1.00 0.00 H new ATOM 0 HG22 ILE A 27 42.764 -3.515 10.657 1.00 0.00 H new ATOM 0 HG23 ILE A 27 42.359 -1.922 11.340 1.00 0.00 H new ATOM 0 HD11 ILE A 27 39.991 0.675 10.404 1.00 0.00 H new ATOM 0 HD12 ILE A 27 41.212 -0.274 11.285 1.00 0.00 H new ATOM 0 HD13 ILE A 27 41.617 0.459 9.715 1.00 0.00 H new ATOM 451 N LEU A 28 43.511 -3.667 7.517 1.00 0.00 N ATOM 452 CA LEU A 28 44.451 -4.762 7.277 1.00 0.00 C ATOM 453 C LEU A 28 45.815 -4.246 6.816 1.00 0.00 C ATOM 454 O LEU A 28 46.847 -4.837 7.135 1.00 0.00 O ATOM 455 CB LEU A 28 43.876 -5.713 6.224 1.00 0.00 C ATOM 456 CG LEU A 28 44.779 -6.941 6.084 1.00 0.00 C ATOM 457 CD1 LEU A 28 44.685 -7.790 7.352 1.00 0.00 C ATOM 458 CD2 LEU A 28 44.326 -7.770 4.881 1.00 0.00 C ATOM 0 H LEU A 28 42.664 -3.707 6.950 1.00 0.00 H new ATOM 0 HA LEU A 28 44.595 -5.292 8.218 1.00 0.00 H new ATOM 0 HB2 LEU A 28 42.870 -6.021 6.510 1.00 0.00 H new ATOM 0 HB3 LEU A 28 43.792 -5.201 5.265 1.00 0.00 H new ATOM 0 HG LEU A 28 45.810 -6.620 5.938 1.00 0.00 H new ATOM 0 HD11 LEU A 28 45.328 -8.665 7.253 1.00 0.00 H new ATOM 0 HD12 LEU A 28 45.006 -7.199 8.210 1.00 0.00 H new ATOM 0 HD13 LEU A 28 43.654 -8.112 7.499 1.00 0.00 H new ATOM 0 HD21 LEU A 28 44.968 -8.645 4.780 1.00 0.00 H new ATOM 0 HD22 LEU A 28 43.295 -8.091 5.028 1.00 0.00 H new ATOM 0 HD23 LEU A 28 44.392 -7.165 3.977 1.00 0.00 H new ATOM 470 N ALA A 29 45.816 -3.149 6.064 1.00 0.00 N ATOM 471 CA ALA A 29 47.044 -2.598 5.487 1.00 0.00 C ATOM 472 C ALA A 29 48.198 -2.545 6.491 1.00 0.00 C ATOM 473 O ALA A 29 49.363 -2.617 6.097 1.00 0.00 O ATOM 474 CB ALA A 29 46.774 -1.187 4.961 1.00 0.00 C ATOM 0 H ALA A 29 44.975 -2.619 5.837 1.00 0.00 H new ATOM 0 HA ALA A 29 47.343 -3.264 4.677 1.00 0.00 H new ATOM 0 HB1 ALA A 29 47.688 -0.778 4.532 1.00 0.00 H new ATOM 0 HB2 ALA A 29 45.999 -1.226 4.195 1.00 0.00 H new ATOM 0 HB3 ALA A 29 46.441 -0.550 5.781 1.00 0.00 H new ATOM 480 N ALA A 30 47.879 -2.420 7.777 1.00 0.00 N ATOM 481 CA ALA A 30 48.918 -2.385 8.803 1.00 0.00 C ATOM 482 C ALA A 30 48.321 -2.494 10.202 1.00 0.00 C ATOM 483 O ALA A 30 48.865 -3.181 11.067 1.00 0.00 O ATOM 484 CB ALA A 30 49.716 -1.085 8.688 1.00 0.00 C ATOM 0 H ALA A 30 46.925 -2.342 8.130 1.00 0.00 H new ATOM 0 HA ALA A 30 49.576 -3.239 8.645 1.00 0.00 H new ATOM 0 HB1 ALA A 30 50.490 -1.064 9.456 1.00 0.00 H new ATOM 0 HB2 ALA A 30 50.180 -1.029 7.703 1.00 0.00 H new ATOM 0 HB3 ALA A 30 49.048 -0.235 8.823 1.00 0.00 H new ATOM 490 N SER A 31 47.187 -1.835 10.418 1.00 0.00 N ATOM 491 CA SER A 31 46.580 -1.796 11.746 1.00 0.00 C ATOM 492 C SER A 31 46.363 -3.201 12.301 1.00 0.00 C ATOM 493 O SER A 31 46.639 -3.465 13.472 1.00 0.00 O ATOM 494 CB SER A 31 45.240 -1.065 11.679 1.00 0.00 C ATOM 495 OG SER A 31 44.746 -0.876 12.999 1.00 0.00 O ATOM 0 H SER A 31 46.673 -1.325 9.699 1.00 0.00 H new ATOM 0 HA SER A 31 47.262 -1.266 12.412 1.00 0.00 H new ATOM 0 HB2 SER A 31 45.361 -0.103 11.182 1.00 0.00 H new ATOM 0 HB3 SER A 31 44.527 -1.641 11.089 1.00 0.00 H new ATOM 0 HG SER A 31 43.887 -0.406 12.963 1.00 0.00 H new ATOM 501 N ALA A 32 45.911 -4.112 11.447 1.00 0.00 N ATOM 502 CA ALA A 32 45.605 -5.468 11.889 1.00 0.00 C ATOM 503 C ALA A 32 46.857 -6.179 12.392 1.00 0.00 C ATOM 504 O ALA A 32 46.859 -6.746 13.484 1.00 0.00 O ATOM 505 CB ALA A 32 44.995 -6.266 10.735 1.00 0.00 C ATOM 0 H ALA A 32 45.749 -3.940 10.455 1.00 0.00 H new ATOM 0 HA ALA A 32 44.891 -5.402 12.710 1.00 0.00 H new ATOM 0 HB1 ALA A 32 44.769 -7.278 11.072 1.00 0.00 H new ATOM 0 HB2 ALA A 32 44.077 -5.781 10.402 1.00 0.00 H new ATOM 0 HB3 ALA A 32 45.703 -6.309 9.908 1.00 0.00 H new ATOM 511 N LEU A 33 47.929 -6.125 11.609 1.00 0.00 N ATOM 512 CA LEU A 33 49.149 -6.847 11.955 1.00 0.00 C ATOM 513 C LEU A 33 49.719 -6.366 13.287 1.00 0.00 C ATOM 514 O LEU A 33 50.208 -7.166 14.085 1.00 0.00 O ATOM 515 CB LEU A 33 50.198 -6.656 10.855 1.00 0.00 C ATOM 516 CG LEU A 33 49.642 -7.142 9.514 1.00 0.00 C ATOM 517 CD1 LEU A 33 50.655 -6.843 8.407 1.00 0.00 C ATOM 518 CD2 LEU A 33 49.399 -8.652 9.575 1.00 0.00 C ATOM 0 H LEU A 33 47.979 -5.595 10.739 1.00 0.00 H new ATOM 0 HA LEU A 33 48.898 -7.904 12.048 1.00 0.00 H new ATOM 0 HB2 LEU A 33 50.475 -5.604 10.784 1.00 0.00 H new ATOM 0 HB3 LEU A 33 51.104 -7.208 11.105 1.00 0.00 H new ATOM 0 HG LEU A 33 48.703 -6.629 9.306 1.00 0.00 H new ATOM 0 HD11 LEU A 33 50.262 -7.188 7.451 1.00 0.00 H new ATOM 0 HD12 LEU A 33 50.835 -5.769 8.359 1.00 0.00 H new ATOM 0 HD13 LEU A 33 51.591 -7.359 8.621 1.00 0.00 H new ATOM 0 HD21 LEU A 33 49.003 -8.996 8.619 1.00 0.00 H new ATOM 0 HD22 LEU A 33 50.339 -9.164 9.784 1.00 0.00 H new ATOM 0 HD23 LEU A 33 48.682 -8.873 10.365 1.00 0.00 H new ATOM 530 N TRP A 34 49.655 -5.060 13.524 1.00 0.00 N ATOM 531 CA TRP A 34 50.216 -4.490 14.745 1.00 0.00 C ATOM 532 C TRP A 34 49.445 -4.941 15.982 1.00 0.00 C ATOM 533 O TRP A 34 50.042 -5.335 16.983 1.00 0.00 O ATOM 534 CB TRP A 34 50.199 -2.962 14.665 1.00 0.00 C ATOM 535 CG TRP A 34 51.177 -2.407 13.678 1.00 0.00 C ATOM 536 CD1 TRP A 34 50.848 -1.785 12.523 1.00 0.00 C ATOM 537 CD2 TRP A 34 52.634 -2.416 13.738 1.00 0.00 C ATOM 538 NE1 TRP A 34 52.008 -1.411 11.870 1.00 0.00 N ATOM 539 CE2 TRP A 34 53.135 -1.777 12.578 1.00 0.00 C ATOM 540 CE3 TRP A 34 53.558 -2.910 14.675 1.00 0.00 C ATOM 541 CZ2 TRP A 34 54.508 -1.634 12.357 1.00 0.00 C ATOM 542 CZ3 TRP A 34 54.937 -2.768 14.456 1.00 0.00 C ATOM 543 CH2 TRP A 34 55.411 -2.132 13.301 1.00 0.00 C ATOM 0 H TRP A 34 49.225 -4.382 12.895 1.00 0.00 H new ATOM 0 HA TRP A 34 51.242 -4.846 14.834 1.00 0.00 H new ATOM 0 HB2 TRP A 34 49.196 -2.631 14.396 1.00 0.00 H new ATOM 0 HB3 TRP A 34 50.417 -2.552 15.651 1.00 0.00 H new ATOM 0 HD1 TRP A 34 49.843 -1.609 12.169 1.00 0.00 H new ATOM 0 HE1 TRP A 34 52.028 -0.924 10.974 1.00 0.00 H new ATOM 0 HE3 TRP A 34 53.205 -3.402 15.569 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 54.868 -1.143 11.465 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 55.638 -3.152 15.183 1.00 0.00 H new ATOM 0 HH2 TRP A 34 56.474 -2.026 13.140 1.00 0.00 H new ATOM 554 N ALA A 35 48.118 -4.880 15.913 1.00 0.00 N ATOM 555 CA ALA A 35 47.288 -5.223 17.063 1.00 0.00 C ATOM 556 C ALA A 35 47.419 -6.700 17.425 1.00 0.00 C ATOM 557 O ALA A 35 47.553 -7.050 18.597 1.00 0.00 O ATOM 558 CB ALA A 35 45.824 -4.902 16.759 1.00 0.00 C ATOM 0 H ALA A 35 47.599 -4.599 15.081 1.00 0.00 H new ATOM 0 HA ALA A 35 47.631 -4.631 17.912 1.00 0.00 H new ATOM 0 HB1 ALA A 35 45.208 -5.160 17.621 1.00 0.00 H new ATOM 0 HB2 ALA A 35 45.722 -3.838 16.545 1.00 0.00 H new ATOM 0 HB3 ALA A 35 45.497 -5.479 15.894 1.00 0.00 H new ATOM 564 N ALA A 36 47.375 -7.562 16.415 1.00 0.00 N ATOM 565 CA ALA A 36 47.443 -9.002 16.645 1.00 0.00 C ATOM 566 C ALA A 36 48.793 -9.417 17.223 1.00 0.00 C ATOM 567 O ALA A 36 48.868 -10.326 18.049 1.00 0.00 O ATOM 568 CB ALA A 36 47.202 -9.747 15.331 1.00 0.00 C ATOM 0 H ALA A 36 47.293 -7.292 15.435 1.00 0.00 H new ATOM 0 HA ALA A 36 46.670 -9.260 17.369 1.00 0.00 H new ATOM 0 HB1 ALA A 36 47.254 -10.821 15.507 1.00 0.00 H new ATOM 0 HB2 ALA A 36 46.217 -9.490 14.942 1.00 0.00 H new ATOM 0 HB3 ALA A 36 47.964 -9.461 14.606 1.00 0.00 H new ATOM 574 N ALA A 37 49.859 -8.756 16.781 1.00 0.00 N ATOM 575 CA ALA A 37 51.202 -9.116 17.224 1.00 0.00 C ATOM 576 C ALA A 37 51.436 -8.702 18.675 1.00 0.00 C ATOM 577 O ALA A 37 51.744 -9.537 19.525 1.00 0.00 O ATOM 578 CB ALA A 37 52.243 -8.441 16.329 1.00 0.00 C ATOM 0 H ALA A 37 49.821 -7.977 16.124 1.00 0.00 H new ATOM 0 HA ALA A 37 51.300 -10.199 17.154 1.00 0.00 H new ATOM 0 HB1 ALA A 37 53.243 -8.714 16.665 1.00 0.00 H new ATOM 0 HB2 ALA A 37 52.104 -8.769 15.299 1.00 0.00 H new ATOM 0 HB3 ALA A 37 52.124 -7.359 16.385 1.00 0.00 H new ATOM 584 N TRP A 38 51.285 -7.410 18.951 1.00 0.00 N ATOM 585 CA TRP A 38 51.544 -6.889 20.289 1.00 0.00 C ATOM 586 C TRP A 38 50.628 -7.540 21.321 1.00 0.00 C ATOM 587 O TRP A 38 51.059 -7.862 22.429 1.00 0.00 O ATOM 588 CB TRP A 38 51.343 -5.374 20.309 1.00 0.00 C ATOM 589 CG TRP A 38 51.887 -4.722 21.540 1.00 0.00 C ATOM 590 CD1 TRP A 38 51.144 -4.290 22.585 1.00 0.00 C ATOM 591 CD2 TRP A 38 53.274 -4.421 21.872 1.00 0.00 C ATOM 592 NE1 TRP A 38 51.985 -3.745 23.538 1.00 0.00 N ATOM 593 CE2 TRP A 38 53.307 -3.802 23.145 1.00 0.00 C ATOM 594 CE3 TRP A 38 54.492 -4.624 21.202 1.00 0.00 C ATOM 595 CZ2 TRP A 38 54.510 -3.398 23.730 1.00 0.00 C ATOM 596 CZ3 TRP A 38 55.701 -4.219 21.785 1.00 0.00 C ATOM 597 CH2 TRP A 38 55.712 -3.608 23.047 1.00 0.00 C ATOM 0 H TRP A 38 50.987 -6.710 18.272 1.00 0.00 H new ATOM 0 HA TRP A 38 52.576 -7.125 20.547 1.00 0.00 H new ATOM 0 HB2 TRP A 38 51.824 -4.939 19.433 1.00 0.00 H new ATOM 0 HB3 TRP A 38 50.278 -5.155 20.230 1.00 0.00 H new ATOM 0 HD1 TRP A 38 50.069 -4.359 22.662 1.00 0.00 H new ATOM 0 HE1 TRP A 38 51.667 -3.349 24.423 1.00 0.00 H new ATOM 0 HE3 TRP A 38 54.497 -5.096 20.230 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 54.511 -2.927 24.702 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 56.630 -4.379 21.258 1.00 0.00 H new ATOM 0 HH2 TRP A 38 56.647 -3.300 23.491 1.00 0.00 H new ATOM 608 N HIS A 39 49.363 -7.732 20.955 1.00 0.00 N ATOM 609 CA HIS A 39 48.385 -8.316 21.871 1.00 0.00 C ATOM 610 C HIS A 39 47.928 -9.683 21.371 1.00 0.00 C ATOM 611 O HIS A 39 47.637 -9.857 20.189 1.00 0.00 O ATOM 612 CB HIS A 39 47.171 -7.393 21.991 1.00 0.00 C ATOM 613 CG HIS A 39 47.493 -6.046 22.576 1.00 0.00 C ATOM 614 ND1 HIS A 39 47.865 -5.884 23.901 1.00 0.00 N ATOM 615 CD2 HIS A 39 47.495 -4.785 22.030 1.00 0.00 C ATOM 616 CE1 HIS A 39 48.074 -4.572 24.107 1.00 0.00 C ATOM 617 NE2 HIS A 39 47.862 -3.855 23.000 1.00 0.00 N ATOM 0 H HIS A 39 48.992 -7.493 20.035 1.00 0.00 H new ATOM 0 HA HIS A 39 48.857 -8.435 22.846 1.00 0.00 H new ATOM 0 HB2 HIS A 39 46.731 -7.255 21.003 1.00 0.00 H new ATOM 0 HB3 HIS A 39 46.417 -7.878 22.611 1.00 0.00 H new ATOM 0 HD2 HIS A 39 47.249 -4.551 21.005 1.00 0.00 H new ATOM 0 HE1 HIS A 39 48.377 -4.149 25.053 1.00 0.00 H new ATOM 0 HE2 HIS A 39 47.950 -2.845 22.889 1.00 0.00 H new ATOM 625 N GLY A 40 47.859 -10.647 22.284 1.00 0.00 N ATOM 626 CA GLY A 40 47.425 -11.996 21.927 1.00 0.00 C ATOM 627 C GLY A 40 45.900 -12.173 21.952 1.00 0.00 C ATOM 628 O GLY A 40 45.402 -13.251 21.627 1.00 0.00 O ATOM 0 H GLY A 40 48.095 -10.523 23.268 1.00 0.00 H new ATOM 0 HA2 GLY A 40 47.795 -12.237 20.930 1.00 0.00 H new ATOM 0 HA3 GLY A 40 47.877 -12.709 22.616 1.00 0.00 H new ATOM 632 N GLN A 41 45.153 -11.134 22.332 1.00 0.00 N ATOM 633 CA GLN A 41 43.696 -11.223 22.389 1.00 0.00 C ATOM 634 C GLN A 41 43.064 -10.350 21.309 1.00 0.00 C ATOM 635 O GLN A 41 43.593 -9.294 20.962 1.00 0.00 O ATOM 636 CB GLN A 41 43.197 -10.768 23.764 1.00 0.00 C ATOM 637 CG GLN A 41 43.862 -11.589 24.877 1.00 0.00 C ATOM 638 CD GLN A 41 43.571 -13.078 24.704 1.00 0.00 C ATOM 639 OE1 GLN A 41 42.418 -13.469 24.521 1.00 0.00 O ATOM 640 NE2 GLN A 41 44.554 -13.935 24.749 1.00 0.00 N ATOM 0 H GLN A 41 45.532 -10.227 22.603 1.00 0.00 H new ATOM 0 HA GLN A 41 43.409 -12.261 22.221 1.00 0.00 H new ATOM 0 HB2 GLN A 41 43.416 -9.710 23.905 1.00 0.00 H new ATOM 0 HB3 GLN A 41 42.114 -10.880 23.819 1.00 0.00 H new ATOM 0 HG2 GLN A 41 44.939 -11.421 24.864 1.00 0.00 H new ATOM 0 HG3 GLN A 41 43.498 -11.254 25.848 1.00 0.00 H new ATOM 0 HE21 GLN A 41 45.508 -13.609 24.901 1.00 0.00 H new ATOM 0 HE22 GLN A 41 44.368 -14.931 24.632 1.00 0.00 H new ATOM 649 N LYS A 42 41.930 -10.798 20.782 1.00 0.00 N ATOM 650 CA LYS A 42 41.228 -10.045 19.749 1.00 0.00 C ATOM 651 C LYS A 42 40.562 -8.804 20.350 1.00 0.00 C ATOM 652 O LYS A 42 40.234 -8.802 21.538 1.00 0.00 O ATOM 653 CB LYS A 42 40.167 -10.928 19.088 1.00 0.00 C ATOM 654 CG LYS A 42 40.846 -12.120 18.411 1.00 0.00 C ATOM 655 CD LYS A 42 39.787 -13.015 17.766 1.00 0.00 C ATOM 656 CE LYS A 42 40.423 -13.831 16.640 1.00 0.00 C ATOM 657 NZ LYS A 42 39.386 -14.687 15.998 1.00 0.00 N ATOM 0 H LYS A 42 41.479 -11.673 21.051 1.00 0.00 H new ATOM 0 HA LYS A 42 41.953 -9.728 18.999 1.00 0.00 H new ATOM 0 HB2 LYS A 42 39.453 -11.278 19.834 1.00 0.00 H new ATOM 0 HB3 LYS A 42 39.604 -10.351 18.354 1.00 0.00 H new ATOM 0 HG2 LYS A 42 41.550 -11.770 17.656 1.00 0.00 H new ATOM 0 HG3 LYS A 42 41.420 -12.688 19.143 1.00 0.00 H new ATOM 0 HD2 LYS A 42 39.355 -13.681 18.513 1.00 0.00 H new ATOM 0 HD3 LYS A 42 38.972 -12.407 17.373 1.00 0.00 H new ATOM 0 HE2 LYS A 42 40.868 -13.165 15.901 1.00 0.00 H new ATOM 0 HE3 LYS A 42 41.227 -14.451 17.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 39.819 -15.242 15.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 38.981 -15.332 16.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 38.633 -14.086 15.607 1.00 0.00 H new ATOM 671 N PRO A 43 40.353 -7.759 19.577 1.00 0.00 N ATOM 672 CA PRO A 43 39.721 -6.515 20.098 1.00 0.00 C ATOM 673 C PRO A 43 38.198 -6.572 20.038 1.00 0.00 C ATOM 674 O PRO A 43 37.606 -6.486 18.963 1.00 0.00 O ATOM 675 CB PRO A 43 40.265 -5.431 19.169 1.00 0.00 C ATOM 676 CG PRO A 43 40.501 -6.109 17.861 1.00 0.00 C ATOM 677 CD PRO A 43 40.673 -7.606 18.142 1.00 0.00 C ATOM 0 HA PRO A 43 39.951 -6.343 21.149 1.00 0.00 H new ATOM 0 HB2 PRO A 43 39.554 -4.611 19.064 1.00 0.00 H new ATOM 0 HB3 PRO A 43 41.188 -5.004 19.562 1.00 0.00 H new ATOM 0 HG2 PRO A 43 39.663 -5.940 17.185 1.00 0.00 H new ATOM 0 HG3 PRO A 43 41.389 -5.706 17.375 1.00 0.00 H new ATOM 0 HD2 PRO A 43 40.006 -8.204 17.522 1.00 0.00 H new ATOM 0 HD3 PRO A 43 41.689 -7.935 17.926 1.00 0.00 H new ATOM 685 N GLY A 44 37.569 -6.717 21.201 1.00 0.00 N ATOM 686 CA GLY A 44 36.114 -6.782 21.266 1.00 0.00 C ATOM 687 C GLY A 44 35.618 -8.196 20.987 1.00 0.00 C ATOM 688 O GLY A 44 36.372 -9.163 21.104 1.00 0.00 O ATOM 0 H GLY A 44 38.040 -6.791 22.103 1.00 0.00 H new ATOM 0 HA2 GLY A 44 35.776 -6.462 22.251 1.00 0.00 H new ATOM 0 HA3 GLY A 44 35.683 -6.092 20.541 1.00 0.00 H new ATOM 692 N THR A 45 34.347 -8.310 20.614 1.00 0.00 N ATOM 693 CA THR A 45 33.753 -9.610 20.314 1.00 0.00 C ATOM 694 C THR A 45 32.969 -9.556 19.005 1.00 0.00 C ATOM 695 O THR A 45 32.540 -8.487 18.570 1.00 0.00 O ATOM 696 CB THR A 45 32.839 -10.043 21.467 1.00 0.00 C ATOM 697 OG1 THR A 45 32.326 -11.340 21.201 1.00 0.00 O ATOM 698 CG2 THR A 45 31.682 -9.052 21.634 1.00 0.00 C ATOM 0 H THR A 45 33.709 -7.520 20.512 1.00 0.00 H new ATOM 0 HA THR A 45 34.553 -10.342 20.200 1.00 0.00 H new ATOM 0 HB THR A 45 33.418 -10.060 22.390 1.00 0.00 H new ATOM 0 HG1 THR A 45 31.743 -11.619 21.938 1.00 0.00 H new ATOM 0 HG21 THR A 45 31.043 -9.374 22.456 1.00 0.00 H new ATOM 0 HG22 THR A 45 32.080 -8.061 21.851 1.00 0.00 H new ATOM 0 HG23 THR A 45 31.099 -9.015 20.714 1.00 0.00 H new ATOM 706 N HIS A 46 32.787 -10.716 18.382 1.00 0.00 N ATOM 707 CA HIS A 46 32.059 -10.787 17.119 1.00 0.00 C ATOM 708 C HIS A 46 30.565 -10.584 17.348 1.00 0.00 C ATOM 709 O HIS A 46 30.077 -11.027 18.374 1.00 0.00 O ATOM 710 CB HIS A 46 32.296 -12.146 16.458 1.00 0.00 C ATOM 711 CG HIS A 46 33.732 -12.382 16.076 1.00 0.00 C ATOM 712 ND1 HIS A 46 34.637 -12.981 16.938 1.00 0.00 N ATOM 713 CD2 HIS A 46 34.433 -12.109 14.927 1.00 0.00 C ATOM 714 CE1 HIS A 46 35.821 -13.046 16.304 1.00 0.00 C ATOM 715 NE2 HIS A 46 35.753 -12.529 15.073 1.00 0.00 N ATOM 716 OXT HIS A 46 29.931 -9.989 16.493 1.00 0.00 O ATOM 0 H HIS A 46 33.130 -11.613 18.727 1.00 0.00 H new ATOM 0 HA HIS A 46 32.424 -9.995 16.465 1.00 0.00 H new ATOM 0 HB2 HIS A 46 31.975 -12.934 17.139 1.00 0.00 H new ATOM 0 HB3 HIS A 46 31.673 -12.222 15.567 1.00 0.00 H new ATOM 0 HD2 HIS A 46 34.023 -11.640 14.045 1.00 0.00 H new ATOM 0 HE1 HIS A 46 36.718 -13.465 16.737 1.00 0.00 H new ATOM 0 HE2 HIS A 46 36.506 -12.458 14.388 1.00 0.00 H new TER 724 HIS A 46