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 Single : A 1 ARG N :NH3+ -161:sc= -0.0198 (180deg=-0.46) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 88:sc= 0.515 USER MOD Single : A 14 SER OG : rot 85:sc= 0.0513 USER MOD Single : A 21 CYS SG : rot 180:sc= 0.00328 USER MOD Single : A 26 LYS NZ :NH3+ 157:sc= 0.586 (180deg=0.253) USER MOD Single : A 31 SER OG : rot -46:sc= 1.18 USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=-0.015) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 11.777 13.602 15.867 1.00 0.00 N ATOM 2 CA ARG A 1 11.735 14.230 14.517 1.00 0.00 C ATOM 3 C ARG A 1 12.713 13.509 13.593 1.00 0.00 C ATOM 4 O ARG A 1 13.824 13.982 13.350 1.00 0.00 O ATOM 5 CB ARG A 1 12.107 15.710 14.635 1.00 0.00 C ATOM 6 CG ARG A 1 11.070 16.427 15.503 1.00 0.00 C ATOM 7 CD ARG A 1 11.383 17.924 15.543 1.00 0.00 C ATOM 8 NE ARG A 1 10.522 18.595 16.522 1.00 0.00 N ATOM 9 CZ ARG A 1 9.304 19.076 16.229 1.00 0.00 C ATOM 10 NH1 ARG A 1 8.784 18.983 15.029 1.00 0.00 N ATOM 11 NH2 ARG A 1 8.612 19.658 17.171 1.00 0.00 N ATOM 0 H1 ARG A 1 10.917 13.855 16.394 1.00 0.00 H new ATOM 0 H2 ARG A 1 11.831 12.568 15.767 1.00 0.00 H new ATOM 0 H3 ARG A 1 12.613 13.944 16.383 1.00 0.00 H new ATOM 0 HA ARG A 1 10.731 14.150 14.101 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.099 15.813 15.074 1.00 0.00 H new ATOM 0 HB3 ARG A 1 12.148 16.166 13.646 1.00 0.00 H new ATOM 0 HG2 ARG A 1 10.070 16.265 15.101 1.00 0.00 H new ATOM 0 HG3 ARG A 1 11.079 16.016 16.513 1.00 0.00 H new ATOM 0 HD2 ARG A 1 12.430 18.077 15.803 1.00 0.00 H new ATOM 0 HD3 ARG A 1 11.233 18.361 14.556 1.00 0.00 H new ATOM 0 HE ARG A 1 10.867 18.702 17.476 1.00 0.00 H new ATOM 0 HH11 ARG A 1 9.309 18.533 14.279 1.00 0.00 H new ATOM 0 HH12 ARG A 1 7.855 19.361 14.845 1.00 0.00 H new ATOM 0 HH21 ARG A 1 8.999 19.741 18.111 1.00 0.00 H new ATOM 0 HH22 ARG A 1 7.684 20.030 16.967 1.00 0.00 H new ATOM 25 N SER A 2 12.289 12.357 13.083 1.00 0.00 N ATOM 26 CA SER A 2 13.128 11.569 12.189 1.00 0.00 C ATOM 27 C SER A 2 13.548 12.391 10.975 1.00 0.00 C ATOM 28 O SER A 2 12.818 13.276 10.530 1.00 0.00 O ATOM 29 CB SER A 2 12.370 10.324 11.723 1.00 0.00 C ATOM 30 OG SER A 2 11.399 10.703 10.759 1.00 0.00 O ATOM 0 H SER A 2 11.373 11.950 13.273 1.00 0.00 H new ATOM 0 HA SER A 2 14.022 11.270 12.736 1.00 0.00 H new ATOM 0 HB2 SER A 2 13.063 9.601 11.294 1.00 0.00 H new ATOM 0 HB3 SER A 2 11.888 9.838 12.571 1.00 0.00 H new ATOM 0 HG SER A 2 10.912 9.909 10.456 1.00 0.00 H new ATOM 36 N LEU A 3 14.742 12.111 10.463 1.00 0.00 N ATOM 37 CA LEU A 3 15.244 12.799 9.275 1.00 0.00 C ATOM 38 C LEU A 3 14.297 12.647 8.077 1.00 0.00 C ATOM 39 O LEU A 3 14.287 13.491 7.181 1.00 0.00 O ATOM 40 CB LEU A 3 16.625 12.245 8.914 1.00 0.00 C ATOM 41 CG LEU A 3 17.255 13.084 7.800 1.00 0.00 C ATOM 42 CD1 LEU A 3 17.608 14.472 8.337 1.00 0.00 C ATOM 43 CD2 LEU A 3 18.531 12.395 7.309 1.00 0.00 C ATOM 0 H LEU A 3 15.380 11.415 10.849 1.00 0.00 H new ATOM 0 HA LEU A 3 15.311 13.862 9.507 1.00 0.00 H new ATOM 0 HB2 LEU A 3 17.269 12.252 9.793 1.00 0.00 H new ATOM 0 HB3 LEU A 3 16.536 11.207 8.592 1.00 0.00 H new ATOM 0 HG LEU A 3 16.547 13.183 6.977 1.00 0.00 H new ATOM 0 HD11 LEU A 3 18.056 15.067 7.541 1.00 0.00 H new ATOM 0 HD12 LEU A 3 16.704 14.965 8.693 1.00 0.00 H new ATOM 0 HD13 LEU A 3 18.316 14.374 9.160 1.00 0.00 H new ATOM 0 HD21 LEU A 3 18.983 12.990 6.515 1.00 0.00 H new ATOM 0 HD22 LEU A 3 19.234 12.300 8.136 1.00 0.00 H new ATOM 0 HD23 LEU A 3 18.285 11.405 6.926 1.00 0.00 H new ATOM 55 N LEU A 4 13.508 11.574 8.053 1.00 0.00 N ATOM 56 CA LEU A 4 12.582 11.331 6.946 1.00 0.00 C ATOM 57 C LEU A 4 11.603 12.496 6.751 1.00 0.00 C ATOM 58 O LEU A 4 11.121 12.729 5.642 1.00 0.00 O ATOM 59 CB LEU A 4 11.802 10.042 7.216 1.00 0.00 C ATOM 60 CG LEU A 4 11.016 9.624 5.969 1.00 0.00 C ATOM 61 CD1 LEU A 4 11.952 8.924 4.980 1.00 0.00 C ATOM 62 CD2 LEU A 4 9.899 8.661 6.376 1.00 0.00 C ATOM 0 H LEU A 4 13.490 10.862 8.783 1.00 0.00 H new ATOM 0 HA LEU A 4 13.167 11.236 6.031 1.00 0.00 H new ATOM 0 HB2 LEU A 4 12.489 9.247 7.504 1.00 0.00 H new ATOM 0 HB3 LEU A 4 11.118 10.191 8.052 1.00 0.00 H new ATOM 0 HG LEU A 4 10.588 10.508 5.497 1.00 0.00 H new ATOM 0 HD11 LEU A 4 11.390 8.628 4.094 1.00 0.00 H new ATOM 0 HD12 LEU A 4 12.752 9.606 4.691 1.00 0.00 H new ATOM 0 HD13 LEU A 4 12.382 8.039 5.450 1.00 0.00 H new ATOM 0 HD21 LEU A 4 9.337 8.361 5.492 1.00 0.00 H new ATOM 0 HD22 LEU A 4 10.333 7.779 6.847 1.00 0.00 H new ATOM 0 HD23 LEU A 4 9.230 9.156 7.080 1.00 0.00 H new ATOM 74 N GLU A 5 11.331 13.243 7.818 1.00 0.00 N ATOM 75 CA GLU A 5 10.381 14.356 7.753 1.00 0.00 C ATOM 76 C GLU A 5 11.040 15.667 7.296 1.00 0.00 C ATOM 77 O GLU A 5 10.350 16.585 6.852 1.00 0.00 O ATOM 78 CB GLU A 5 9.746 14.546 9.134 1.00 0.00 C ATOM 79 CG GLU A 5 8.572 15.531 9.053 1.00 0.00 C ATOM 80 CD GLU A 5 7.953 15.800 10.429 1.00 0.00 C ATOM 81 OE1 GLU A 5 8.436 15.267 11.419 1.00 0.00 O ATOM 82 OE2 GLU A 5 6.990 16.548 10.474 1.00 0.00 O ATOM 0 H GLU A 5 11.752 13.101 8.736 1.00 0.00 H new ATOM 0 HA GLU A 5 9.622 14.107 7.011 1.00 0.00 H new ATOM 0 HB2 GLU A 5 9.398 13.586 9.516 1.00 0.00 H new ATOM 0 HB3 GLU A 5 10.492 14.917 9.836 1.00 0.00 H new ATOM 0 HG2 GLU A 5 8.916 16.470 8.620 1.00 0.00 H new ATOM 0 HG3 GLU A 5 7.809 15.132 8.384 1.00 0.00 H new ATOM 89 N GLY A 6 12.369 15.748 7.358 1.00 0.00 N ATOM 90 CA GLY A 6 13.081 16.945 6.911 1.00 0.00 C ATOM 91 C GLY A 6 13.563 16.860 5.454 1.00 0.00 C ATOM 92 O GLY A 6 14.420 17.653 5.062 1.00 0.00 O ATOM 0 H GLY A 6 12.971 15.004 7.711 1.00 0.00 H new ATOM 0 HA2 GLY A 6 12.426 17.810 7.020 1.00 0.00 H new ATOM 0 HA3 GLY A 6 13.940 17.112 7.561 1.00 0.00 H new ATOM 96 N GLU A 7 13.066 15.867 4.696 1.00 0.00 N ATOM 97 CA GLU A 7 13.352 15.676 3.266 1.00 0.00 C ATOM 98 C GLU A 7 14.586 14.803 3.072 1.00 0.00 C ATOM 99 O GLU A 7 15.594 14.966 3.760 1.00 0.00 O ATOM 100 CB GLU A 7 13.515 16.991 2.490 1.00 0.00 C ATOM 101 CG GLU A 7 13.539 16.695 0.985 1.00 0.00 C ATOM 102 CD GLU A 7 13.793 17.961 0.157 1.00 0.00 C ATOM 103 OE1 GLU A 7 13.975 19.026 0.729 1.00 0.00 O ATOM 104 OE2 GLU A 7 13.799 17.844 -1.057 1.00 0.00 O ATOM 0 H GLU A 7 12.438 15.157 5.072 1.00 0.00 H new ATOM 0 HA GLU A 7 12.476 15.174 2.854 1.00 0.00 H new ATOM 0 HB2 GLU A 7 12.695 17.669 2.725 1.00 0.00 H new ATOM 0 HB3 GLU A 7 14.437 17.490 2.788 1.00 0.00 H new ATOM 0 HG2 GLU A 7 14.315 15.960 0.772 1.00 0.00 H new ATOM 0 HG3 GLU A 7 12.589 16.251 0.687 1.00 0.00 H new ATOM 111 N ILE A 8 14.493 13.874 2.127 1.00 0.00 N ATOM 112 CA ILE A 8 15.598 12.967 1.835 1.00 0.00 C ATOM 113 C ILE A 8 16.647 13.663 0.960 1.00 0.00 C ATOM 114 O ILE A 8 16.274 14.459 0.094 1.00 0.00 O ATOM 115 CB ILE A 8 15.078 11.716 1.121 1.00 0.00 C ATOM 116 CG1 ILE A 8 14.370 12.111 -0.178 1.00 0.00 C ATOM 117 CG2 ILE A 8 14.090 10.986 2.033 1.00 0.00 C ATOM 118 CD1 ILE A 8 14.013 10.850 -0.968 1.00 0.00 C ATOM 0 H ILE A 8 13.664 13.729 1.550 1.00 0.00 H new ATOM 0 HA ILE A 8 16.063 12.676 2.777 1.00 0.00 H new ATOM 0 HB ILE A 8 15.918 11.062 0.887 1.00 0.00 H new ATOM 0 HG12 ILE A 8 13.468 12.681 0.046 1.00 0.00 H new ATOM 0 HG13 ILE A 8 15.015 12.756 -0.774 1.00 0.00 H new ATOM 0 HG21 ILE A 8 13.718 10.095 1.527 1.00 0.00 H new ATOM 0 HG22 ILE A 8 14.592 10.696 2.956 1.00 0.00 H new ATOM 0 HG23 ILE A 8 13.255 11.646 2.267 1.00 0.00 H new ATOM 0 HD11 ILE A 8 13.509 11.131 -1.893 1.00 0.00 H new ATOM 0 HD12 ILE A 8 14.923 10.298 -1.204 1.00 0.00 H new ATOM 0 HD13 ILE A 8 13.352 10.221 -0.371 1.00 0.00 H new ATOM 130 N PRO A 9 17.928 13.416 1.155 1.00 0.00 N ATOM 131 CA PRO A 9 18.981 14.071 0.319 1.00 0.00 C ATOM 132 C PRO A 9 18.905 13.610 -1.134 1.00 0.00 C ATOM 133 O PRO A 9 18.560 12.461 -1.411 1.00 0.00 O ATOM 134 CB PRO A 9 20.304 13.647 0.961 1.00 0.00 C ATOM 135 CG PRO A 9 20.000 12.387 1.694 1.00 0.00 C ATOM 136 CD PRO A 9 18.538 12.483 2.126 1.00 0.00 C ATOM 0 HA PRO A 9 18.863 15.154 0.291 1.00 0.00 H new ATOM 0 HB2 PRO A 9 21.074 13.487 0.206 1.00 0.00 H new ATOM 0 HB3 PRO A 9 20.677 14.416 1.638 1.00 0.00 H new ATOM 0 HG2 PRO A 9 20.160 11.518 1.056 1.00 0.00 H new ATOM 0 HG3 PRO A 9 20.654 12.273 2.559 1.00 0.00 H new ATOM 0 HD2 PRO A 9 18.051 11.508 2.100 1.00 0.00 H new ATOM 0 HD3 PRO A 9 18.449 12.857 3.146 1.00 0.00 H new ATOM 144 N PHE A 10 19.228 14.509 -2.058 1.00 0.00 N ATOM 145 CA PHE A 10 19.112 14.201 -3.481 1.00 0.00 C ATOM 146 C PHE A 10 19.926 12.949 -3.833 1.00 0.00 C ATOM 147 O PHE A 10 20.987 12.733 -3.247 1.00 0.00 O ATOM 148 CB PHE A 10 19.604 15.388 -4.311 1.00 0.00 C ATOM 149 CG PHE A 10 18.887 16.680 -3.997 1.00 0.00 C ATOM 150 CD1 PHE A 10 19.382 17.531 -3.001 1.00 0.00 C ATOM 151 CD2 PHE A 10 17.729 17.027 -4.702 1.00 0.00 C ATOM 152 CE1 PHE A 10 18.718 18.728 -2.710 1.00 0.00 C ATOM 153 CE2 PHE A 10 17.064 18.224 -4.411 1.00 0.00 C ATOM 154 CZ PHE A 10 17.559 19.075 -3.415 1.00 0.00 C ATOM 0 H PHE A 10 19.569 15.448 -1.851 1.00 0.00 H new ATOM 0 HA PHE A 10 18.064 14.009 -3.709 1.00 0.00 H new ATOM 0 HB2 PHE A 10 20.672 15.523 -4.140 1.00 0.00 H new ATOM 0 HB3 PHE A 10 19.477 15.159 -5.369 1.00 0.00 H new ATOM 0 HD1 PHE A 10 20.276 17.264 -2.458 1.00 0.00 H new ATOM 0 HD2 PHE A 10 17.348 16.371 -5.471 1.00 0.00 H new ATOM 0 HE1 PHE A 10 19.099 19.384 -1.942 1.00 0.00 H new ATOM 0 HE2 PHE A 10 16.170 18.491 -4.954 1.00 0.00 H new ATOM 0 HZ PHE A 10 17.047 19.999 -3.191 1.00 0.00 H new ATOM 164 N PRO A 11 19.476 12.124 -4.761 1.00 0.00 N ATOM 165 CA PRO A 11 20.202 10.856 -5.094 1.00 0.00 C ATOM 166 C PRO A 11 21.676 10.996 -5.529 1.00 0.00 C ATOM 167 O PRO A 11 22.432 10.050 -5.292 1.00 0.00 O ATOM 168 CB PRO A 11 19.362 10.194 -6.197 1.00 0.00 C ATOM 169 CG PRO A 11 18.427 11.236 -6.708 1.00 0.00 C ATOM 170 CD PRO A 11 18.274 12.283 -5.606 1.00 0.00 C ATOM 0 HA PRO A 11 20.291 10.264 -4.183 1.00 0.00 H new ATOM 0 HB2 PRO A 11 20.000 9.821 -6.998 1.00 0.00 H new ATOM 0 HB3 PRO A 11 18.811 9.339 -5.804 1.00 0.00 H new ATOM 0 HG2 PRO A 11 18.817 11.690 -7.619 1.00 0.00 H new ATOM 0 HG3 PRO A 11 17.461 10.797 -6.959 1.00 0.00 H new ATOM 0 HD2 PRO A 11 18.214 13.289 -6.022 1.00 0.00 H new ATOM 0 HD3 PRO A 11 17.362 12.121 -5.031 1.00 0.00 H new ATOM 178 N PRO A 12 22.130 12.082 -6.144 1.00 0.00 N ATOM 179 CA PRO A 12 23.584 12.217 -6.494 1.00 0.00 C ATOM 180 C PRO A 12 24.506 12.083 -5.284 1.00 0.00 C ATOM 181 O PRO A 12 25.677 11.731 -5.431 1.00 0.00 O ATOM 182 CB PRO A 12 23.709 13.614 -7.105 1.00 0.00 C ATOM 183 CG PRO A 12 22.349 13.939 -7.615 1.00 0.00 C ATOM 184 CD PRO A 12 21.369 13.226 -6.686 1.00 0.00 C ATOM 0 HA PRO A 12 23.890 11.420 -7.172 1.00 0.00 H new ATOM 0 HB2 PRO A 12 24.035 14.341 -6.362 1.00 0.00 H new ATOM 0 HB3 PRO A 12 24.445 13.628 -7.909 1.00 0.00 H new ATOM 0 HG2 PRO A 12 22.178 15.015 -7.611 1.00 0.00 H new ATOM 0 HG3 PRO A 12 22.227 13.601 -8.644 1.00 0.00 H new ATOM 0 HD2 PRO A 12 21.027 13.887 -5.890 1.00 0.00 H new ATOM 0 HD3 PRO A 12 20.483 12.892 -7.226 1.00 0.00 H new ATOM 192 N THR A 13 23.986 12.372 -4.095 1.00 0.00 N ATOM 193 CA THR A 13 24.793 12.282 -2.880 1.00 0.00 C ATOM 194 C THR A 13 25.387 10.883 -2.684 1.00 0.00 C ATOM 195 O THR A 13 26.442 10.732 -2.059 1.00 0.00 O ATOM 196 CB THR A 13 23.936 12.644 -1.665 1.00 0.00 C ATOM 197 OG1 THR A 13 23.309 13.899 -1.888 1.00 0.00 O ATOM 198 CG2 THR A 13 24.816 12.729 -0.417 1.00 0.00 C ATOM 0 H THR A 13 23.021 12.667 -3.946 1.00 0.00 H new ATOM 0 HA THR A 13 25.620 12.984 -2.983 1.00 0.00 H new ATOM 0 HB THR A 13 23.177 11.876 -1.517 1.00 0.00 H new ATOM 0 HG1 THR A 13 22.454 13.761 -2.346 1.00 0.00 H new ATOM 0 HG21 THR A 13 24.201 12.987 0.445 1.00 0.00 H new ATOM 0 HG22 THR A 13 25.297 11.766 -0.245 1.00 0.00 H new ATOM 0 HG23 THR A 13 25.578 13.495 -0.561 1.00 0.00 H new ATOM 206 N SER A 14 24.714 9.854 -3.205 1.00 0.00 N ATOM 207 CA SER A 14 25.218 8.493 -3.056 1.00 0.00 C ATOM 208 C SER A 14 26.618 8.363 -3.655 1.00 0.00 C ATOM 209 O SER A 14 27.457 7.626 -3.130 1.00 0.00 O ATOM 210 CB SER A 14 24.272 7.510 -3.748 1.00 0.00 C ATOM 211 OG SER A 14 22.960 7.686 -3.233 1.00 0.00 O ATOM 0 H SER A 14 23.839 9.936 -3.722 1.00 0.00 H new ATOM 0 HA SER A 14 25.272 8.262 -1.992 1.00 0.00 H new ATOM 0 HB2 SER A 14 24.279 7.677 -4.825 1.00 0.00 H new ATOM 0 HB3 SER A 14 24.607 6.486 -3.582 1.00 0.00 H new ATOM 0 HG SER A 14 22.514 8.413 -3.715 1.00 0.00 H new ATOM 217 N ILE A 15 26.885 9.093 -4.740 1.00 0.00 N ATOM 218 CA ILE A 15 28.223 9.073 -5.327 1.00 0.00 C ATOM 219 C ILE A 15 29.264 9.545 -4.308 1.00 0.00 C ATOM 220 O ILE A 15 30.394 9.048 -4.292 1.00 0.00 O ATOM 221 CB ILE A 15 28.260 9.971 -6.572 1.00 0.00 C ATOM 222 CG1 ILE A 15 27.209 9.495 -7.578 1.00 0.00 C ATOM 223 CG2 ILE A 15 29.641 9.903 -7.232 1.00 0.00 C ATOM 224 CD1 ILE A 15 27.114 10.493 -8.735 1.00 0.00 C ATOM 0 H ILE A 15 26.211 9.690 -5.219 1.00 0.00 H new ATOM 0 HA ILE A 15 28.462 8.050 -5.616 1.00 0.00 H new ATOM 0 HB ILE A 15 28.052 10.997 -6.269 1.00 0.00 H new ATOM 0 HG12 ILE A 15 27.475 8.508 -7.957 1.00 0.00 H new ATOM 0 HG13 ILE A 15 26.240 9.398 -7.088 1.00 0.00 H new ATOM 0 HG21 ILE A 15 29.655 10.544 -8.114 1.00 0.00 H new ATOM 0 HG22 ILE A 15 30.399 10.241 -6.526 1.00 0.00 H new ATOM 0 HG23 ILE A 15 29.853 8.875 -7.527 1.00 0.00 H new ATOM 0 HD11 ILE A 15 26.365 10.151 -9.450 1.00 0.00 H new ATOM 0 HD12 ILE A 15 26.828 11.471 -8.349 1.00 0.00 H new ATOM 0 HD13 ILE A 15 28.082 10.568 -9.231 1.00 0.00 H new ATOM 236 N LEU A 16 28.886 10.488 -3.442 1.00 0.00 N ATOM 237 CA LEU A 16 29.790 10.909 -2.376 1.00 0.00 C ATOM 238 C LEU A 16 30.129 9.731 -1.462 1.00 0.00 C ATOM 239 O LEU A 16 31.273 9.581 -1.025 1.00 0.00 O ATOM 240 CB LEU A 16 29.126 12.026 -1.557 1.00 0.00 C ATOM 241 CG LEU A 16 30.155 12.997 -0.951 1.00 0.00 C ATOM 242 CD1 LEU A 16 31.195 12.251 -0.110 1.00 0.00 C ATOM 243 CD2 LEU A 16 30.860 13.773 -2.067 1.00 0.00 C ATOM 0 H LEU A 16 27.983 10.963 -3.457 1.00 0.00 H new ATOM 0 HA LEU A 16 30.714 11.278 -2.822 1.00 0.00 H new ATOM 0 HB2 LEU A 16 28.438 12.581 -2.195 1.00 0.00 H new ATOM 0 HB3 LEU A 16 28.533 11.583 -0.757 1.00 0.00 H new ATOM 0 HG LEU A 16 29.621 13.690 -0.301 1.00 0.00 H new ATOM 0 HD11 LEU A 16 31.908 12.964 0.304 1.00 0.00 H new ATOM 0 HD12 LEU A 16 30.695 11.724 0.703 1.00 0.00 H new ATOM 0 HD13 LEU A 16 31.723 11.533 -0.737 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.587 14.458 -1.631 1.00 0.00 H new ATOM 0 HD22 LEU A 16 31.372 13.074 -2.729 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.124 14.340 -2.637 1.00 0.00 H new ATOM 255 N LEU A 17 29.148 8.856 -1.220 1.00 0.00 N ATOM 256 CA LEU A 17 29.411 7.673 -0.405 1.00 0.00 C ATOM 257 C LEU A 17 30.481 6.792 -1.044 1.00 0.00 C ATOM 258 O LEU A 17 31.322 6.217 -0.348 1.00 0.00 O ATOM 259 CB LEU A 17 28.128 6.859 -0.209 1.00 0.00 C ATOM 260 CG LEU A 17 27.038 7.739 0.410 1.00 0.00 C ATOM 261 CD1 LEU A 17 25.736 6.941 0.511 1.00 0.00 C ATOM 262 CD2 LEU A 17 27.465 8.180 1.813 1.00 0.00 C ATOM 0 H LEU A 17 28.192 8.942 -1.566 1.00 0.00 H new ATOM 0 HA LEU A 17 29.773 8.014 0.565 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.788 6.465 -1.167 1.00 0.00 H new ATOM 0 HB3 LEU A 17 28.326 6.003 0.436 1.00 0.00 H new ATOM 0 HG LEU A 17 26.886 8.617 -0.218 1.00 0.00 H new ATOM 0 HD11 LEU A 17 24.959 7.566 0.951 1.00 0.00 H new ATOM 0 HD12 LEU A 17 25.425 6.624 -0.485 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.895 6.064 1.138 1.00 0.00 H new ATOM 0 HD21 LEU A 17 26.687 8.806 2.250 1.00 0.00 H new ATOM 0 HD22 LEU A 17 27.619 7.301 2.440 1.00 0.00 H new ATOM 0 HD23 LEU A 17 28.394 8.747 1.749 1.00 0.00 H new ATOM 274 N LEU A 18 30.474 6.715 -2.377 1.00 0.00 N ATOM 275 CA LEU A 18 31.520 5.964 -3.071 1.00 0.00 C ATOM 276 C LEU A 18 32.898 6.558 -2.792 1.00 0.00 C ATOM 277 O LEU A 18 33.883 5.827 -2.669 1.00 0.00 O ATOM 278 CB LEU A 18 31.266 5.936 -4.587 1.00 0.00 C ATOM 279 CG LEU A 18 30.268 4.836 -4.992 1.00 0.00 C ATOM 280 CD1 LEU A 18 30.873 3.454 -4.736 1.00 0.00 C ATOM 281 CD2 LEU A 18 28.951 4.971 -4.218 1.00 0.00 C ATOM 0 H LEU A 18 29.777 7.150 -2.982 1.00 0.00 H new ATOM 0 HA LEU A 18 31.494 4.943 -2.691 1.00 0.00 H new ATOM 0 HB2 LEU A 18 30.884 6.906 -4.907 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.210 5.777 -5.108 1.00 0.00 H new ATOM 0 HG LEU A 18 30.058 4.950 -6.055 1.00 0.00 H new ATOM 0 HD11 LEU A 18 30.158 2.684 -5.026 1.00 0.00 H new ATOM 0 HD12 LEU A 18 31.785 3.342 -5.322 1.00 0.00 H new ATOM 0 HD13 LEU A 18 31.108 3.350 -3.677 1.00 0.00 H new ATOM 0 HD21 LEU A 18 28.266 4.181 -4.525 1.00 0.00 H new ATOM 0 HD22 LEU A 18 29.147 4.886 -3.149 1.00 0.00 H new ATOM 0 HD23 LEU A 18 28.503 5.942 -4.429 1.00 0.00 H new ATOM 293 N LEU A 19 32.967 7.885 -2.659 1.00 0.00 N ATOM 294 CA LEU A 19 34.225 8.523 -2.275 1.00 0.00 C ATOM 295 C LEU A 19 34.703 8.026 -0.912 1.00 0.00 C ATOM 296 O LEU A 19 35.904 7.870 -0.684 1.00 0.00 O ATOM 297 CB LEU A 19 34.060 10.044 -2.237 1.00 0.00 C ATOM 298 CG LEU A 19 35.428 10.700 -2.043 1.00 0.00 C ATOM 299 CD1 LEU A 19 36.238 10.584 -3.336 1.00 0.00 C ATOM 300 CD2 LEU A 19 35.237 12.177 -1.695 1.00 0.00 C ATOM 0 H LEU A 19 32.186 8.524 -2.808 1.00 0.00 H new ATOM 0 HA LEU A 19 34.973 8.258 -3.022 1.00 0.00 H new ATOM 0 HB2 LEU A 19 33.605 10.394 -3.163 1.00 0.00 H new ATOM 0 HB3 LEU A 19 33.390 10.328 -1.425 1.00 0.00 H new ATOM 0 HG LEU A 19 35.960 10.199 -1.234 1.00 0.00 H new ATOM 0 HD11 LEU A 19 37.213 11.052 -3.198 1.00 0.00 H new ATOM 0 HD12 LEU A 19 36.372 9.532 -3.588 1.00 0.00 H new ATOM 0 HD13 LEU A 19 35.706 11.086 -4.145 1.00 0.00 H new ATOM 0 HD21 LEU A 19 36.211 12.647 -1.556 1.00 0.00 H new ATOM 0 HD22 LEU A 19 34.705 12.676 -2.505 1.00 0.00 H new ATOM 0 HD23 LEU A 19 34.659 12.262 -0.775 1.00 0.00 H new ATOM 312 N ALA A 20 33.757 7.734 -0.020 1.00 0.00 N ATOM 313 CA ALA A 20 34.110 7.169 1.278 1.00 0.00 C ATOM 314 C ALA A 20 34.801 5.820 1.109 1.00 0.00 C ATOM 315 O ALA A 20 35.780 5.517 1.796 1.00 0.00 O ATOM 316 CB ALA A 20 32.852 6.997 2.132 1.00 0.00 C ATOM 0 H ALA A 20 32.758 7.877 -0.169 1.00 0.00 H new ATOM 0 HA ALA A 20 34.797 7.854 1.775 1.00 0.00 H new ATOM 0 HB1 ALA A 20 33.124 6.575 3.099 1.00 0.00 H new ATOM 0 HB2 ALA A 20 32.377 7.967 2.280 1.00 0.00 H new ATOM 0 HB3 ALA A 20 32.157 6.327 1.626 1.00 0.00 H new ATOM 322 N CYS A 21 34.314 5.024 0.160 1.00 0.00 N ATOM 323 CA CYS A 21 34.943 3.736 -0.113 1.00 0.00 C ATOM 324 C CYS A 21 36.393 3.930 -0.547 1.00 0.00 C ATOM 325 O CYS A 21 37.280 3.173 -0.143 1.00 0.00 O ATOM 326 CB CYS A 21 34.173 3.001 -1.212 1.00 0.00 C ATOM 327 SG CYS A 21 32.477 2.695 -0.660 1.00 0.00 S ATOM 0 H CYS A 21 33.504 5.242 -0.421 1.00 0.00 H new ATOM 0 HA CYS A 21 34.925 3.143 0.801 1.00 0.00 H new ATOM 0 HB2 CYS A 21 34.168 3.595 -2.126 1.00 0.00 H new ATOM 0 HB3 CYS A 21 34.666 2.058 -1.447 1.00 0.00 H new ATOM 0 HG CYS A 21 31.822 2.073 -1.595 1.00 0.00 H new ATOM 333 N ILE A 22 36.636 4.962 -1.356 1.00 0.00 N ATOM 334 CA ILE A 22 38.001 5.260 -1.776 1.00 0.00 C ATOM 335 C ILE A 22 38.888 5.560 -0.566 1.00 0.00 C ATOM 336 O ILE A 22 40.072 5.217 -0.561 1.00 0.00 O ATOM 337 CB ILE A 22 38.005 6.444 -2.754 1.00 0.00 C ATOM 338 CG1 ILE A 22 37.125 6.102 -3.963 1.00 0.00 C ATOM 339 CG2 ILE A 22 39.431 6.720 -3.242 1.00 0.00 C ATOM 340 CD1 ILE A 22 36.964 7.314 -4.894 1.00 0.00 C ATOM 0 H ILE A 22 35.923 5.591 -1.725 1.00 0.00 H new ATOM 0 HA ILE A 22 38.406 4.385 -2.283 1.00 0.00 H new ATOM 0 HB ILE A 22 37.620 7.327 -2.244 1.00 0.00 H new ATOM 0 HG12 ILE A 22 37.567 5.272 -4.515 1.00 0.00 H new ATOM 0 HG13 ILE A 22 36.145 5.771 -3.620 1.00 0.00 H new ATOM 0 HG21 ILE A 22 39.422 7.561 -3.935 1.00 0.00 H new ATOM 0 HG22 ILE A 22 40.067 6.958 -2.390 1.00 0.00 H new ATOM 0 HG23 ILE A 22 39.819 5.837 -3.749 1.00 0.00 H new ATOM 0 HD11 ILE A 22 36.335 7.041 -5.742 1.00 0.00 H new ATOM 0 HD12 ILE A 22 36.499 8.134 -4.347 1.00 0.00 H new ATOM 0 HD13 ILE A 22 37.943 7.628 -5.255 1.00 0.00 H new ATOM 352 N PHE A 23 38.323 6.188 0.466 1.00 0.00 N ATOM 353 CA PHE A 23 39.089 6.392 1.694 1.00 0.00 C ATOM 354 C PHE A 23 39.519 5.053 2.294 1.00 0.00 C ATOM 355 O PHE A 23 40.630 4.922 2.813 1.00 0.00 O ATOM 356 CB PHE A 23 38.258 7.170 2.718 1.00 0.00 C ATOM 357 CG PHE A 23 39.045 7.578 3.941 1.00 0.00 C ATOM 358 CD1 PHE A 23 39.105 6.727 5.051 1.00 0.00 C ATOM 359 CD2 PHE A 23 39.714 8.807 3.963 1.00 0.00 C ATOM 360 CE1 PHE A 23 39.835 7.106 6.184 1.00 0.00 C ATOM 361 CE2 PHE A 23 40.444 9.186 5.097 1.00 0.00 C ATOM 362 CZ PHE A 23 40.505 8.335 6.207 1.00 0.00 C ATOM 0 H PHE A 23 37.371 6.553 0.479 1.00 0.00 H new ATOM 0 HA PHE A 23 39.980 6.967 1.443 1.00 0.00 H new ATOM 0 HB2 PHE A 23 37.851 8.062 2.242 1.00 0.00 H new ATOM 0 HB3 PHE A 23 37.410 6.559 3.027 1.00 0.00 H new ATOM 0 HD1 PHE A 23 38.588 5.779 5.033 1.00 0.00 H new ATOM 0 HD2 PHE A 23 39.668 9.463 3.106 1.00 0.00 H new ATOM 0 HE1 PHE A 23 39.881 6.450 7.041 1.00 0.00 H new ATOM 0 HE2 PHE A 23 40.960 10.135 5.115 1.00 0.00 H new ATOM 0 HZ PHE A 23 41.069 8.627 7.081 1.00 0.00 H new ATOM 372 N LEU A 24 38.651 4.044 2.183 1.00 0.00 N ATOM 373 CA LEU A 24 38.980 2.735 2.732 1.00 0.00 C ATOM 374 C LEU A 24 40.212 2.143 2.058 1.00 0.00 C ATOM 375 O LEU A 24 41.084 1.579 2.728 1.00 0.00 O ATOM 376 CB LEU A 24 37.792 1.786 2.551 1.00 0.00 C ATOM 377 CG LEU A 24 38.068 0.464 3.271 1.00 0.00 C ATOM 378 CD1 LEU A 24 38.001 0.683 4.783 1.00 0.00 C ATOM 379 CD2 LEU A 24 37.013 -0.566 2.860 1.00 0.00 C ATOM 0 H LEU A 24 37.739 4.108 1.730 1.00 0.00 H new ATOM 0 HA LEU A 24 39.199 2.859 3.793 1.00 0.00 H new ATOM 0 HB2 LEU A 24 36.886 2.244 2.947 1.00 0.00 H new ATOM 0 HB3 LEU A 24 37.619 1.604 1.490 1.00 0.00 H new ATOM 0 HG LEU A 24 39.060 0.101 3.000 1.00 0.00 H new ATOM 0 HD11 LEU A 24 38.198 -0.258 5.296 1.00 0.00 H new ATOM 0 HD12 LEU A 24 38.749 1.420 5.077 1.00 0.00 H new ATOM 0 HD13 LEU A 24 37.009 1.044 5.055 1.00 0.00 H new ATOM 0 HD21 LEU A 24 37.207 -1.509 3.371 1.00 0.00 H new ATOM 0 HD22 LEU A 24 36.023 -0.202 3.134 1.00 0.00 H new ATOM 0 HD23 LEU A 24 37.057 -0.722 1.782 1.00 0.00 H new ATOM 391 N ILE A 25 40.304 2.303 0.734 1.00 0.00 N ATOM 392 CA ILE A 25 41.492 1.807 0.036 1.00 0.00 C ATOM 393 C ILE A 25 42.757 2.522 0.506 1.00 0.00 C ATOM 394 O ILE A 25 43.832 1.920 0.549 1.00 0.00 O ATOM 395 CB ILE A 25 41.343 1.822 -1.495 1.00 0.00 C ATOM 396 CG1 ILE A 25 42.476 0.981 -2.094 1.00 0.00 C ATOM 397 CG2 ILE A 25 41.375 3.240 -2.082 1.00 0.00 C ATOM 398 CD1 ILE A 25 42.159 0.660 -3.555 1.00 0.00 C ATOM 0 H ILE A 25 39.602 2.752 0.145 1.00 0.00 H new ATOM 0 HA ILE A 25 41.595 0.756 0.307 1.00 0.00 H new ATOM 0 HB ILE A 25 40.368 1.406 -1.748 1.00 0.00 H new ATOM 0 HG12 ILE A 25 43.419 1.523 -2.027 1.00 0.00 H new ATOM 0 HG13 ILE A 25 42.597 0.058 -1.526 1.00 0.00 H new ATOM 0 HG21 ILE A 25 41.266 3.188 -3.165 1.00 0.00 H new ATOM 0 HG22 ILE A 25 40.557 3.826 -1.662 1.00 0.00 H new ATOM 0 HG23 ILE A 25 42.325 3.714 -1.836 1.00 0.00 H new ATOM 0 HD11 ILE A 25 42.966 0.062 -3.979 1.00 0.00 H new ATOM 0 HD12 ILE A 25 41.225 0.101 -3.610 1.00 0.00 H new ATOM 0 HD13 ILE A 25 42.060 1.588 -4.118 1.00 0.00 H new ATOM 410 N LYS A 26 42.632 3.798 0.887 1.00 0.00 N ATOM 411 CA LYS A 26 43.781 4.506 1.446 1.00 0.00 C ATOM 412 C LYS A 26 44.286 3.811 2.710 1.00 0.00 C ATOM 413 O LYS A 26 45.493 3.755 2.958 1.00 0.00 O ATOM 414 CB LYS A 26 43.399 5.953 1.772 1.00 0.00 C ATOM 415 CG LYS A 26 44.642 6.727 2.216 1.00 0.00 C ATOM 416 CD LYS A 26 44.276 8.196 2.443 1.00 0.00 C ATOM 417 CE LYS A 26 43.352 8.310 3.657 1.00 0.00 C ATOM 418 NZ LYS A 26 43.378 9.710 4.169 1.00 0.00 N ATOM 0 H LYS A 26 41.774 4.345 0.821 1.00 0.00 H new ATOM 0 HA LYS A 26 44.579 4.500 0.703 1.00 0.00 H new ATOM 0 HB2 LYS A 26 42.956 6.428 0.897 1.00 0.00 H new ATOM 0 HB3 LYS A 26 42.646 5.972 2.560 1.00 0.00 H new ATOM 0 HG2 LYS A 26 45.044 6.296 3.133 1.00 0.00 H new ATOM 0 HG3 LYS A 26 45.422 6.649 1.459 1.00 0.00 H new ATOM 0 HD2 LYS A 26 45.178 8.786 2.603 1.00 0.00 H new ATOM 0 HD3 LYS A 26 43.783 8.600 1.559 1.00 0.00 H new ATOM 0 HE2 LYS A 26 42.335 8.031 3.381 1.00 0.00 H new ATOM 0 HE3 LYS A 26 43.672 7.620 4.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 42.509 9.899 4.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 44.204 9.838 4.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 43.440 10.371 3.369 1.00 0.00 H new ATOM 432 N ILE A 27 43.364 3.242 3.490 1.00 0.00 N ATOM 433 CA ILE A 27 43.770 2.458 4.655 1.00 0.00 C ATOM 434 C ILE A 27 44.622 1.263 4.233 1.00 0.00 C ATOM 435 O ILE A 27 45.590 0.907 4.911 1.00 0.00 O ATOM 436 CB ILE A 27 42.537 1.963 5.425 1.00 0.00 C ATOM 437 CG1 ILE A 27 41.597 3.130 5.769 1.00 0.00 C ATOM 438 CG2 ILE A 27 42.981 1.274 6.718 1.00 0.00 C ATOM 439 CD1 ILE A 27 42.317 4.198 6.603 1.00 0.00 C ATOM 0 H ILE A 27 42.357 3.307 3.341 1.00 0.00 H new ATOM 0 HA ILE A 27 44.363 3.103 5.304 1.00 0.00 H new ATOM 0 HB ILE A 27 41.999 1.258 4.792 1.00 0.00 H new ATOM 0 HG12 ILE A 27 41.218 3.577 4.850 1.00 0.00 H new ATOM 0 HG13 ILE A 27 40.735 2.755 6.320 1.00 0.00 H new ATOM 0 HG21 ILE A 27 42.105 0.923 7.263 1.00 0.00 H new ATOM 0 HG22 ILE A 27 43.622 0.426 6.477 1.00 0.00 H new ATOM 0 HG23 ILE A 27 43.534 1.982 7.336 1.00 0.00 H new ATOM 0 HD11 ILE A 27 41.626 5.010 6.830 1.00 0.00 H new ATOM 0 HD12 ILE A 27 42.674 3.754 7.533 1.00 0.00 H new ATOM 0 HD13 ILE A 27 43.164 4.590 6.040 1.00 0.00 H new ATOM 451 N LEU A 28 44.283 0.664 3.090 1.00 0.00 N ATOM 452 CA LEU A 28 45.104 -0.420 2.554 1.00 0.00 C ATOM 453 C LEU A 28 46.529 0.052 2.265 1.00 0.00 C ATOM 454 O LEU A 28 47.481 -0.716 2.389 1.00 0.00 O ATOM 455 CB LEU A 28 44.483 -0.985 1.274 1.00 0.00 C ATOM 456 CG LEU A 28 45.231 -2.255 0.864 1.00 0.00 C ATOM 457 CD1 LEU A 28 44.886 -3.387 1.832 1.00 0.00 C ATOM 458 CD2 LEU A 28 44.817 -2.652 -0.555 1.00 0.00 C ATOM 0 H LEU A 28 43.465 0.904 2.530 1.00 0.00 H new ATOM 0 HA LEU A 28 45.144 -1.203 3.311 1.00 0.00 H new ATOM 0 HB2 LEU A 28 43.428 -1.207 1.436 1.00 0.00 H new ATOM 0 HB3 LEU A 28 44.534 -0.246 0.475 1.00 0.00 H new ATOM 0 HG LEU A 28 46.305 -2.070 0.892 1.00 0.00 H new ATOM 0 HD11 LEU A 28 45.419 -4.291 1.539 1.00 0.00 H new ATOM 0 HD12 LEU A 28 45.180 -3.104 2.843 1.00 0.00 H new ATOM 0 HD13 LEU A 28 43.813 -3.574 1.805 1.00 0.00 H new ATOM 0 HD21 LEU A 28 45.349 -3.557 -0.849 1.00 0.00 H new ATOM 0 HD22 LEU A 28 43.743 -2.837 -0.582 1.00 0.00 H new ATOM 0 HD23 LEU A 28 45.064 -1.845 -1.245 1.00 0.00 H new ATOM 470 N ALA A 29 46.669 1.315 1.865 1.00 0.00 N ATOM 471 CA ALA A 29 47.994 1.891 1.661 1.00 0.00 C ATOM 472 C ALA A 29 48.787 1.933 2.962 1.00 0.00 C ATOM 473 O ALA A 29 49.992 1.669 2.979 1.00 0.00 O ATOM 474 CB ALA A 29 47.862 3.308 1.098 1.00 0.00 C ATOM 0 H ALA A 29 45.893 1.950 1.678 1.00 0.00 H new ATOM 0 HA ALA A 29 48.530 1.259 0.953 1.00 0.00 H new ATOM 0 HB1 ALA A 29 48.854 3.734 0.948 1.00 0.00 H new ATOM 0 HB2 ALA A 29 47.334 3.273 0.145 1.00 0.00 H new ATOM 0 HB3 ALA A 29 47.304 3.928 1.800 1.00 0.00 H new ATOM 480 N ALA A 30 48.100 2.242 4.061 1.00 0.00 N ATOM 481 CA ALA A 30 48.769 2.302 5.357 1.00 0.00 C ATOM 482 C ALA A 30 49.373 0.950 5.717 1.00 0.00 C ATOM 483 O ALA A 30 50.490 0.873 6.236 1.00 0.00 O ATOM 484 CB ALA A 30 47.773 2.722 6.439 1.00 0.00 C ATOM 0 H ALA A 30 47.102 2.450 4.081 1.00 0.00 H new ATOM 0 HA ALA A 30 49.571 3.037 5.294 1.00 0.00 H new ATOM 0 HB1 ALA A 30 48.280 2.764 7.403 1.00 0.00 H new ATOM 0 HB2 ALA A 30 47.367 3.705 6.199 1.00 0.00 H new ATOM 0 HB3 ALA A 30 46.961 1.996 6.487 1.00 0.00 H new ATOM 490 N SER A 31 48.649 -0.122 5.400 1.00 0.00 N ATOM 491 CA SER A 31 49.185 -1.463 5.621 1.00 0.00 C ATOM 492 C SER A 31 50.464 -1.682 4.813 1.00 0.00 C ATOM 493 O SER A 31 51.381 -2.371 5.265 1.00 0.00 O ATOM 494 CB SER A 31 48.149 -2.523 5.241 1.00 0.00 C ATOM 495 OG SER A 31 48.105 -2.658 3.828 1.00 0.00 O ATOM 0 H SER A 31 47.712 -0.092 4.999 1.00 0.00 H new ATOM 0 HA SER A 31 49.422 -1.556 6.681 1.00 0.00 H new ATOM 0 HB2 SER A 31 48.405 -3.478 5.700 1.00 0.00 H new ATOM 0 HB3 SER A 31 47.167 -2.240 5.621 1.00 0.00 H new ATOM 0 HG SER A 31 48.081 -1.770 3.415 1.00 0.00 H new ATOM 501 N ALA A 32 50.544 -1.072 3.628 1.00 0.00 N ATOM 502 CA ALA A 32 51.740 -1.210 2.809 1.00 0.00 C ATOM 503 C ALA A 32 52.950 -0.635 3.534 1.00 0.00 C ATOM 504 O ALA A 32 54.029 -1.234 3.535 1.00 0.00 O ATOM 505 CB ALA A 32 51.548 -0.484 1.476 1.00 0.00 C ATOM 0 H ALA A 32 49.809 -0.491 3.225 1.00 0.00 H new ATOM 0 HA ALA A 32 51.911 -2.270 2.622 1.00 0.00 H new ATOM 0 HB1 ALA A 32 52.447 -0.592 0.870 1.00 0.00 H new ATOM 0 HB2 ALA A 32 50.699 -0.915 0.946 1.00 0.00 H new ATOM 0 HB3 ALA A 32 51.361 0.574 1.661 1.00 0.00 H new ATOM 511 N LEU A 33 52.763 0.521 4.173 1.00 0.00 N ATOM 512 CA LEU A 33 53.862 1.129 4.917 1.00 0.00 C ATOM 513 C LEU A 33 54.352 0.202 6.025 1.00 0.00 C ATOM 514 O LEU A 33 55.553 0.127 6.293 1.00 0.00 O ATOM 515 CB LEU A 33 53.409 2.459 5.526 1.00 0.00 C ATOM 516 CG LEU A 33 52.910 3.399 4.425 1.00 0.00 C ATOM 517 CD1 LEU A 33 52.377 4.684 5.061 1.00 0.00 C ATOM 518 CD2 LEU A 33 54.061 3.749 3.479 1.00 0.00 C ATOM 0 H LEU A 33 51.886 1.041 4.191 1.00 0.00 H new ATOM 0 HA LEU A 33 54.684 1.305 4.223 1.00 0.00 H new ATOM 0 HB2 LEU A 33 52.616 2.284 6.253 1.00 0.00 H new ATOM 0 HB3 LEU A 33 54.236 2.922 6.063 1.00 0.00 H new ATOM 0 HG LEU A 33 52.117 2.905 3.864 1.00 0.00 H new ATOM 0 HD11 LEU A 33 52.021 5.356 4.280 1.00 0.00 H new ATOM 0 HD12 LEU A 33 51.555 4.443 5.735 1.00 0.00 H new ATOM 0 HD13 LEU A 33 53.175 5.170 5.622 1.00 0.00 H new ATOM 0 HD21 LEU A 33 53.699 4.418 2.698 1.00 0.00 H new ATOM 0 HD22 LEU A 33 54.856 4.241 4.039 1.00 0.00 H new ATOM 0 HD23 LEU A 33 54.449 2.837 3.025 1.00 0.00 H new ATOM 530 N TRP A 34 53.427 -0.531 6.650 1.00 0.00 N ATOM 531 CA TRP A 34 53.833 -1.539 7.630 1.00 0.00 C ATOM 532 C TRP A 34 54.733 -2.602 6.996 1.00 0.00 C ATOM 533 O TRP A 34 55.638 -3.127 7.644 1.00 0.00 O ATOM 534 CB TRP A 34 52.608 -2.202 8.268 1.00 0.00 C ATOM 535 CG TRP A 34 51.847 -1.313 9.207 1.00 0.00 C ATOM 536 CD1 TRP A 34 52.362 -0.265 9.894 1.00 0.00 C ATOM 537 CD2 TRP A 34 50.437 -1.384 9.576 1.00 0.00 C ATOM 538 NE1 TRP A 34 51.363 0.310 10.657 1.00 0.00 N ATOM 539 CE2 TRP A 34 50.158 -0.344 10.495 1.00 0.00 C ATOM 540 CE3 TRP A 34 49.385 -2.240 9.205 1.00 0.00 C ATOM 541 CZ2 TRP A 34 48.879 -0.160 11.027 1.00 0.00 C ATOM 542 CZ3 TRP A 34 48.099 -2.059 9.737 1.00 0.00 C ATOM 543 CH2 TRP A 34 47.845 -1.023 10.646 1.00 0.00 C ATOM 0 H TRP A 34 52.421 -0.450 6.501 1.00 0.00 H new ATOM 0 HA TRP A 34 54.402 -1.029 8.407 1.00 0.00 H new ATOM 0 HB2 TRP A 34 51.936 -2.536 7.477 1.00 0.00 H new ATOM 0 HB3 TRP A 34 52.931 -3.092 8.809 1.00 0.00 H new ATOM 0 HD1 TRP A 34 53.389 0.068 9.852 1.00 0.00 H new ATOM 0 HE1 TRP A 34 51.499 1.118 11.265 1.00 0.00 H new ATOM 0 HE3 TRP A 34 49.568 -3.042 8.506 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 48.690 0.641 11.726 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 47.299 -2.723 9.444 1.00 0.00 H new ATOM 0 HH2 TRP A 34 46.853 -0.891 11.052 1.00 0.00 H new ATOM 554 N ALA A 35 54.512 -2.887 5.712 1.00 0.00 N ATOM 555 CA ALA A 35 55.402 -3.786 4.983 1.00 0.00 C ATOM 556 C ALA A 35 56.817 -3.214 4.917 1.00 0.00 C ATOM 557 O ALA A 35 57.805 -3.942 5.054 1.00 0.00 O ATOM 558 CB ALA A 35 54.875 -4.004 3.564 1.00 0.00 C ATOM 0 H ALA A 35 53.737 -2.514 5.164 1.00 0.00 H new ATOM 0 HA ALA A 35 55.433 -4.738 5.513 1.00 0.00 H new ATOM 0 HB1 ALA A 35 55.544 -4.676 3.026 1.00 0.00 H new ATOM 0 HB2 ALA A 35 53.879 -4.444 3.609 1.00 0.00 H new ATOM 0 HB3 ALA A 35 54.826 -3.048 3.043 1.00 0.00 H new ATOM 564 N ALA A 36 56.910 -1.897 4.752 1.00 0.00 N ATOM 565 CA ALA A 36 58.215 -1.246 4.727 1.00 0.00 C ATOM 566 C ALA A 36 58.959 -1.482 6.039 1.00 0.00 C ATOM 567 O ALA A 36 60.176 -1.658 6.046 1.00 0.00 O ATOM 568 CB ALA A 36 58.045 0.257 4.499 1.00 0.00 C ATOM 0 H ALA A 36 56.114 -1.270 4.636 1.00 0.00 H new ATOM 0 HA ALA A 36 58.797 -1.674 3.911 1.00 0.00 H new ATOM 0 HB1 ALA A 36 59.024 0.735 4.482 1.00 0.00 H new ATOM 0 HB2 ALA A 36 57.542 0.426 3.547 1.00 0.00 H new ATOM 0 HB3 ALA A 36 57.448 0.682 5.306 1.00 0.00 H new ATOM 574 N ALA A 37 58.222 -1.483 7.149 1.00 0.00 N ATOM 575 CA ALA A 37 58.814 -1.818 8.440 1.00 0.00 C ATOM 576 C ALA A 37 59.340 -3.254 8.467 1.00 0.00 C ATOM 577 O ALA A 37 60.373 -3.532 9.087 1.00 0.00 O ATOM 578 CB ALA A 37 57.774 -1.639 9.548 1.00 0.00 C ATOM 0 H ALA A 37 57.227 -1.259 7.180 1.00 0.00 H new ATOM 0 HA ALA A 37 59.656 -1.145 8.602 1.00 0.00 H new ATOM 0 HB1 ALA A 37 58.220 -1.890 10.510 1.00 0.00 H new ATOM 0 HB2 ALA A 37 57.435 -0.603 9.565 1.00 0.00 H new ATOM 0 HB3 ALA A 37 56.925 -2.296 9.359 1.00 0.00 H new ATOM 584 N TRP A 38 58.604 -4.154 7.810 1.00 0.00 N ATOM 585 CA TRP A 38 59.019 -5.552 7.701 1.00 0.00 C ATOM 586 C TRP A 38 60.390 -5.699 7.040 1.00 0.00 C ATOM 587 O TRP A 38 61.112 -6.658 7.314 1.00 0.00 O ATOM 588 CB TRP A 38 57.984 -6.340 6.895 1.00 0.00 C ATOM 589 CG TRP A 38 58.114 -7.822 7.051 1.00 0.00 C ATOM 590 CD1 TRP A 38 58.773 -8.640 6.197 1.00 0.00 C ATOM 591 CD2 TRP A 38 57.582 -8.675 8.106 1.00 0.00 C ATOM 592 NE1 TRP A 38 58.680 -9.939 6.661 1.00 0.00 N ATOM 593 CE2 TRP A 38 57.956 -10.013 7.834 1.00 0.00 C ATOM 594 CE3 TRP A 38 56.820 -8.421 9.260 1.00 0.00 C ATOM 595 CZ2 TRP A 38 57.586 -11.062 8.681 1.00 0.00 C ATOM 596 CZ3 TRP A 38 56.446 -9.471 10.111 1.00 0.00 C ATOM 597 CH2 TRP A 38 56.828 -10.789 9.823 1.00 0.00 C ATOM 0 H TRP A 38 57.721 -3.939 7.347 1.00 0.00 H new ATOM 0 HA TRP A 38 59.092 -5.947 8.714 1.00 0.00 H new ATOM 0 HB2 TRP A 38 56.984 -6.036 7.205 1.00 0.00 H new ATOM 0 HB3 TRP A 38 58.083 -6.083 5.840 1.00 0.00 H new ATOM 0 HD1 TRP A 38 59.287 -8.329 5.300 1.00 0.00 H new ATOM 0 HE1 TRP A 38 59.096 -10.745 6.194 1.00 0.00 H new ATOM 0 HE3 TRP A 38 56.521 -7.410 9.493 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 57.884 -12.075 8.455 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 55.860 -9.263 10.994 1.00 0.00 H new ATOM 0 HH2 TRP A 38 56.537 -11.593 10.483 1.00 0.00 H new ATOM 608 N HIS A 39 60.749 -4.755 6.171 1.00 0.00 N ATOM 609 CA HIS A 39 62.108 -4.707 5.645 1.00 0.00 C ATOM 610 C HIS A 39 63.015 -4.091 6.699 1.00 0.00 C ATOM 611 O HIS A 39 63.944 -4.733 7.191 1.00 0.00 O ATOM 612 CB HIS A 39 62.153 -3.873 4.363 1.00 0.00 C ATOM 613 CG HIS A 39 61.411 -4.502 3.215 1.00 0.00 C ATOM 614 ND1 HIS A 39 60.082 -4.214 2.949 1.00 0.00 N ATOM 615 CD2 HIS A 39 61.798 -5.405 2.255 1.00 0.00 C ATOM 616 CE1 HIS A 39 59.719 -4.932 1.870 1.00 0.00 C ATOM 617 NE2 HIS A 39 60.728 -5.675 1.407 1.00 0.00 N ATOM 0 H HIS A 39 60.128 -4.025 5.822 1.00 0.00 H new ATOM 0 HA HIS A 39 62.445 -5.716 5.407 1.00 0.00 H new ATOM 0 HB2 HIS A 39 61.730 -2.889 4.564 1.00 0.00 H new ATOM 0 HB3 HIS A 39 63.193 -3.720 4.074 1.00 0.00 H new ATOM 0 HD2 HIS A 39 62.783 -5.840 2.171 1.00 0.00 H new ATOM 0 HE1 HIS A 39 58.732 -4.910 1.432 1.00 0.00 H new ATOM 0 HE2 HIS A 39 60.717 -6.305 0.605 1.00 0.00 H new ATOM 625 N GLY A 40 62.737 -2.837 7.040 1.00 0.00 N ATOM 626 CA GLY A 40 63.304 -2.247 8.243 1.00 0.00 C ATOM 627 C GLY A 40 62.282 -1.340 8.920 1.00 0.00 C ATOM 628 O GLY A 40 61.786 -0.388 8.317 1.00 0.00 O ATOM 0 H GLY A 40 62.129 -2.217 6.505 1.00 0.00 H new ATOM 0 HA2 GLY A 40 63.614 -3.034 8.931 1.00 0.00 H new ATOM 0 HA3 GLY A 40 64.197 -1.675 7.990 1.00 0.00 H new ATOM 632 N GLN A 41 61.995 -1.630 10.183 1.00 0.00 N ATOM 633 CA GLN A 41 61.196 -0.731 11.011 1.00 0.00 C ATOM 634 C GLN A 41 61.817 0.663 11.049 1.00 0.00 C ATOM 635 O GLN A 41 63.039 0.812 11.019 1.00 0.00 O ATOM 636 CB GLN A 41 61.081 -1.295 12.429 1.00 0.00 C ATOM 637 CG GLN A 41 60.361 -2.646 12.389 1.00 0.00 C ATOM 638 CD GLN A 41 60.307 -3.269 13.783 1.00 0.00 C ATOM 639 OE1 GLN A 41 61.065 -2.885 14.674 1.00 0.00 O ATOM 640 NE2 GLN A 41 59.445 -4.218 14.027 1.00 0.00 N ATOM 0 H GLN A 41 62.302 -2.479 10.657 1.00 0.00 H new ATOM 0 HA GLN A 41 60.200 -0.651 10.575 1.00 0.00 H new ATOM 0 HB2 GLN A 41 62.073 -1.413 12.866 1.00 0.00 H new ATOM 0 HB3 GLN A 41 60.534 -0.599 13.065 1.00 0.00 H new ATOM 0 HG2 GLN A 41 59.350 -2.514 12.005 1.00 0.00 H new ATOM 0 HG3 GLN A 41 60.877 -3.319 11.704 1.00 0.00 H new ATOM 0 HE21 GLN A 41 58.816 -4.538 13.290 1.00 0.00 H new ATOM 0 HE22 GLN A 41 59.400 -4.640 14.954 1.00 0.00 H new ATOM 649 N LYS A 42 60.963 1.680 11.116 1.00 0.00 N ATOM 650 CA LYS A 42 61.409 3.070 11.007 1.00 0.00 C ATOM 651 C LYS A 42 62.484 3.505 12.020 1.00 0.00 C ATOM 652 O LYS A 42 63.243 4.420 11.689 1.00 0.00 O ATOM 653 CB LYS A 42 60.198 3.992 11.152 1.00 0.00 C ATOM 654 CG LYS A 42 60.501 5.345 10.505 1.00 0.00 C ATOM 655 CD LYS A 42 59.200 6.130 10.329 1.00 0.00 C ATOM 656 CE LYS A 42 58.630 6.491 11.701 1.00 0.00 C ATOM 657 NZ LYS A 42 57.389 7.297 11.528 1.00 0.00 N ATOM 0 H LYS A 42 59.957 1.570 11.245 1.00 0.00 H new ATOM 0 HA LYS A 42 61.881 3.146 10.027 1.00 0.00 H new ATOM 0 HB2 LYS A 42 59.326 3.540 10.681 1.00 0.00 H new ATOM 0 HB3 LYS A 42 59.956 4.128 12.206 1.00 0.00 H new ATOM 0 HG2 LYS A 42 61.197 5.909 11.126 1.00 0.00 H new ATOM 0 HG3 LYS A 42 60.983 5.198 9.538 1.00 0.00 H new ATOM 0 HD2 LYS A 42 59.385 7.035 9.751 1.00 0.00 H new ATOM 0 HD3 LYS A 42 58.478 5.536 9.769 1.00 0.00 H new ATOM 0 HE2 LYS A 42 58.412 5.585 12.266 1.00 0.00 H new ATOM 0 HE3 LYS A 42 59.365 7.055 12.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 57.002 7.542 12.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 57.611 8.168 11.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 56.687 6.744 10.996 1.00 0.00 H new ATOM 671 N PRO A 43 62.594 2.940 13.212 1.00 0.00 N ATOM 672 CA PRO A 43 63.761 3.243 14.103 1.00 0.00 C ATOM 673 C PRO A 43 65.097 2.966 13.421 1.00 0.00 C ATOM 674 O PRO A 43 65.220 2.035 12.624 1.00 0.00 O ATOM 675 CB PRO A 43 63.566 2.326 15.312 1.00 0.00 C ATOM 676 CG PRO A 43 62.100 2.088 15.376 1.00 0.00 C ATOM 677 CD PRO A 43 61.607 2.110 13.931 1.00 0.00 C ATOM 0 HA PRO A 43 63.793 4.299 14.373 1.00 0.00 H new ATOM 0 HB2 PRO A 43 64.114 1.391 15.192 1.00 0.00 H new ATOM 0 HB3 PRO A 43 63.931 2.794 16.226 1.00 0.00 H new ATOM 0 HG2 PRO A 43 61.880 1.131 15.849 1.00 0.00 H new ATOM 0 HG3 PRO A 43 61.605 2.857 15.969 1.00 0.00 H new ATOM 0 HD2 PRO A 43 61.557 1.104 13.514 1.00 0.00 H new ATOM 0 HD3 PRO A 43 60.606 2.535 13.860 1.00 0.00 H new ATOM 685 N GLY A 44 66.097 3.784 13.741 1.00 0.00 N ATOM 686 CA GLY A 44 67.433 3.620 13.177 1.00 0.00 C ATOM 687 C GLY A 44 67.402 3.529 11.653 1.00 0.00 C ATOM 688 O GLY A 44 67.918 2.575 11.071 1.00 0.00 O ATOM 0 H GLY A 44 66.007 4.567 14.388 1.00 0.00 H new ATOM 0 HA2 GLY A 44 68.059 4.460 13.478 1.00 0.00 H new ATOM 0 HA3 GLY A 44 67.891 2.719 13.585 1.00 0.00 H new ATOM 692 N THR A 45 66.795 4.523 11.013 1.00 0.00 N ATOM 693 CA THR A 45 66.738 4.554 9.551 1.00 0.00 C ATOM 694 C THR A 45 68.133 4.515 8.917 1.00 0.00 C ATOM 695 O THR A 45 68.281 4.081 7.775 1.00 0.00 O ATOM 696 CB THR A 45 66.014 5.819 9.082 1.00 0.00 C ATOM 697 OG1 THR A 45 66.746 6.962 9.501 1.00 0.00 O ATOM 698 CG2 THR A 45 64.607 5.862 9.679 1.00 0.00 C ATOM 0 H THR A 45 66.340 5.310 11.475 1.00 0.00 H new ATOM 0 HA THR A 45 66.195 3.664 9.233 1.00 0.00 H new ATOM 0 HB THR A 45 65.939 5.812 7.995 1.00 0.00 H new ATOM 0 HG1 THR A 45 66.286 7.773 9.201 1.00 0.00 H new ATOM 0 HG21 THR A 45 64.096 6.764 9.342 1.00 0.00 H new ATOM 0 HG22 THR A 45 64.047 4.985 9.354 1.00 0.00 H new ATOM 0 HG23 THR A 45 64.673 5.868 10.767 1.00 0.00 H new ATOM 706 N HIS A 46 69.152 4.966 9.648 1.00 0.00 N ATOM 707 CA HIS A 46 70.512 4.979 9.122 1.00 0.00 C ATOM 708 C HIS A 46 71.225 3.671 9.445 1.00 0.00 C ATOM 709 O HIS A 46 71.017 3.159 10.534 1.00 0.00 O ATOM 710 CB HIS A 46 71.292 6.150 9.723 1.00 0.00 C ATOM 711 CG HIS A 46 72.649 6.346 9.106 1.00 0.00 C ATOM 712 ND1 HIS A 46 73.798 5.799 9.656 1.00 0.00 N ATOM 713 CD2 HIS A 46 73.060 7.028 7.985 1.00 0.00 C ATOM 714 CE1 HIS A 46 74.832 6.157 8.875 1.00 0.00 C ATOM 715 NE2 HIS A 46 74.439 6.906 7.842 1.00 0.00 N ATOM 716 OXT HIS A 46 71.967 3.199 8.601 1.00 0.00 O ATOM 0 H HIS A 46 69.061 5.324 10.599 1.00 0.00 H new ATOM 0 HA HIS A 46 70.462 5.093 8.039 1.00 0.00 H new ATOM 0 HB2 HIS A 46 70.711 7.064 9.601 1.00 0.00 H new ATOM 0 HB3 HIS A 46 71.409 5.987 10.794 1.00 0.00 H new ATOM 0 HD2 HIS A 46 72.411 7.575 7.317 1.00 0.00 H new ATOM 0 HE1 HIS A 46 75.857 5.873 9.061 1.00 0.00 H new ATOM 0 HE2 HIS A 46 75.023 7.303 7.106 1.00 0.00 H new TER 724 HIS A 46