USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 290 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 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ 171:sc= -0.0801 (180deg=-0.161) USER MOD Single : A 5 THR OG1 : rot 83:sc= 1.02 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 176:sc= 0.688 (180deg=0.664) USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 14 MET CE :methyl 166:sc=-0.00224 (180deg=-0.218) USER MOD Single : A 27 LYS NZ :NH3+ 162:sc= 0.462 (180deg=0.345) USER MOD Single : A 31 HIS : no HD1:sc= -0.0256 X(o=-0.026,f=-0.033) USER MOD Single : A 32 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.127) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc= -0.111 X(o=-0.11,f=-0.016) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 15.959 17.452 4.548 1.00 0.00 N ATOM 2 CA HIS A 1 16.257 18.332 3.428 1.00 0.00 C ATOM 3 C HIS A 1 15.902 17.684 2.098 1.00 0.00 C ATOM 4 O HIS A 1 16.280 18.164 1.027 1.00 0.00 O ATOM 5 CB HIS A 1 17.724 18.850 3.469 1.00 0.00 C ATOM 6 CG HIS A 1 18.793 17.811 3.674 1.00 0.00 C ATOM 7 ND1 HIS A 1 19.389 17.569 4.892 1.00 0.00 N ATOM 8 CD2 HIS A 1 19.398 16.983 2.794 1.00 0.00 C ATOM 9 CE1 HIS A 1 20.317 16.624 4.722 1.00 0.00 C ATOM 10 NE2 HIS A 1 20.367 16.230 3.461 1.00 0.00 N ATOM 0 H1 HIS A 1 16.350 17.858 5.422 1.00 0.00 H new ATOM 0 H2 HIS A 1 14.929 17.350 4.645 1.00 0.00 H new ATOM 0 H3 HIS A 1 16.385 16.518 4.379 1.00 0.00 H new ATOM 0 HA HIS A 1 15.621 19.212 3.527 1.00 0.00 H new ATOM 0 HB2 HIS A 1 17.929 19.372 2.534 1.00 0.00 H new ATOM 0 HB3 HIS A 1 17.805 19.586 4.269 1.00 0.00 H new ATOM 0 HD2 HIS A 1 19.168 16.914 1.741 1.00 0.00 H new ATOM 0 HE1 HIS A 1 20.944 16.233 5.510 1.00 0.00 H new ATOM 0 HE2 HIS A 1 20.984 15.524 3.059 1.00 0.00 H new ATOM 18 N GLY A 2 15.135 16.627 2.175 1.00 0.00 N ATOM 19 CA GLY A 2 14.676 15.955 0.986 1.00 0.00 C ATOM 20 C GLY A 2 15.061 14.499 0.949 1.00 0.00 C ATOM 21 O GLY A 2 15.858 14.029 1.781 1.00 0.00 O ATOM 0 H GLY A 2 14.814 16.212 3.050 1.00 0.00 H new ATOM 0 HA2 GLY A 2 13.591 16.040 0.923 1.00 0.00 H new ATOM 0 HA3 GLY A 2 15.087 16.457 0.110 1.00 0.00 H new ATOM 25 N GLU A 3 14.498 13.785 0.009 1.00 0.00 N ATOM 26 CA GLU A 3 14.770 12.376 -0.194 1.00 0.00 C ATOM 27 C GLU A 3 14.759 12.100 -1.692 1.00 0.00 C ATOM 28 O GLU A 3 13.839 12.522 -2.392 1.00 0.00 O ATOM 29 CB GLU A 3 13.713 11.512 0.542 1.00 0.00 C ATOM 30 CG GLU A 3 13.837 9.997 0.330 1.00 0.00 C ATOM 31 CD GLU A 3 15.169 9.425 0.766 1.00 0.00 C ATOM 32 OE1 GLU A 3 16.137 9.467 -0.031 1.00 0.00 O ATOM 33 OE2 GLU A 3 15.274 8.890 1.903 1.00 0.00 O ATOM 0 H GLU A 3 13.824 14.169 -0.653 1.00 0.00 H new ATOM 0 HA GLU A 3 15.746 12.116 0.217 1.00 0.00 H new ATOM 0 HB2 GLU A 3 13.780 11.719 1.610 1.00 0.00 H new ATOM 0 HB3 GLU A 3 12.721 11.827 0.217 1.00 0.00 H new ATOM 0 HG2 GLU A 3 13.040 9.496 0.880 1.00 0.00 H new ATOM 0 HG3 GLU A 3 13.685 9.774 -0.726 1.00 0.00 H new ATOM 40 N GLY A 4 15.780 11.431 -2.176 1.00 0.00 N ATOM 41 CA GLY A 4 15.879 11.139 -3.589 1.00 0.00 C ATOM 42 C GLY A 4 15.865 9.653 -3.848 1.00 0.00 C ATOM 43 O GLY A 4 16.054 9.200 -4.984 1.00 0.00 O ATOM 0 H GLY A 4 16.554 11.078 -1.613 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.050 11.610 -4.118 1.00 0.00 H new ATOM 0 HA3 GLY A 4 16.797 11.570 -3.987 1.00 0.00 H new ATOM 47 N THR A 5 15.677 8.896 -2.802 1.00 0.00 N ATOM 48 CA THR A 5 15.603 7.470 -2.900 1.00 0.00 C ATOM 49 C THR A 5 14.129 7.077 -2.874 1.00 0.00 C ATOM 50 O THR A 5 13.456 7.238 -1.850 1.00 0.00 O ATOM 51 CB THR A 5 16.318 6.846 -1.697 1.00 0.00 C ATOM 52 OG1 THR A 5 17.537 7.582 -1.447 1.00 0.00 O ATOM 53 CG2 THR A 5 16.651 5.384 -1.952 1.00 0.00 C ATOM 0 H THR A 5 15.571 9.256 -1.854 1.00 0.00 H new ATOM 0 HA THR A 5 16.075 7.120 -3.818 1.00 0.00 H new ATOM 0 HB THR A 5 15.657 6.896 -0.832 1.00 0.00 H new ATOM 0 HG1 THR A 5 17.334 8.380 -0.916 1.00 0.00 H new ATOM 0 HG21 THR A 5 17.158 4.969 -1.081 1.00 0.00 H new ATOM 0 HG22 THR A 5 15.732 4.828 -2.136 1.00 0.00 H new ATOM 0 HG23 THR A 5 17.303 5.306 -2.822 1.00 0.00 H new ATOM 61 N PHE A 6 13.617 6.629 -3.990 1.00 0.00 N ATOM 62 CA PHE A 6 12.219 6.272 -4.083 1.00 0.00 C ATOM 63 C PHE A 6 12.102 4.793 -4.365 1.00 0.00 C ATOM 64 O PHE A 6 12.371 4.343 -5.477 1.00 0.00 O ATOM 65 CB PHE A 6 11.534 7.082 -5.199 1.00 0.00 C ATOM 66 CG PHE A 6 11.748 8.568 -5.079 1.00 0.00 C ATOM 67 CD1 PHE A 6 11.027 9.314 -4.170 1.00 0.00 C ATOM 68 CD2 PHE A 6 12.684 9.213 -5.874 1.00 0.00 C ATOM 69 CE1 PHE A 6 11.235 10.672 -4.053 1.00 0.00 C ATOM 70 CE2 PHE A 6 12.893 10.571 -5.763 1.00 0.00 C ATOM 71 CZ PHE A 6 12.167 11.301 -4.851 1.00 0.00 C ATOM 0 H PHE A 6 14.146 6.501 -4.852 1.00 0.00 H new ATOM 0 HA PHE A 6 11.724 6.502 -3.140 1.00 0.00 H new ATOM 0 HB2 PHE A 6 11.910 6.745 -6.165 1.00 0.00 H new ATOM 0 HB3 PHE A 6 10.464 6.874 -5.184 1.00 0.00 H new ATOM 0 HD1 PHE A 6 10.292 8.830 -3.544 1.00 0.00 H new ATOM 0 HD2 PHE A 6 13.257 8.643 -6.590 1.00 0.00 H new ATOM 0 HE1 PHE A 6 10.667 11.244 -3.335 1.00 0.00 H new ATOM 0 HE2 PHE A 6 13.624 11.060 -6.390 1.00 0.00 H new ATOM 0 HZ PHE A 6 12.327 12.365 -4.760 1.00 0.00 H new ATOM 81 N THR A 7 11.759 4.033 -3.370 1.00 0.00 N ATOM 82 CA THR A 7 11.649 2.620 -3.531 1.00 0.00 C ATOM 83 C THR A 7 10.326 2.118 -2.944 1.00 0.00 C ATOM 84 O THR A 7 9.869 2.610 -1.910 1.00 0.00 O ATOM 85 CB THR A 7 12.897 1.884 -2.930 1.00 0.00 C ATOM 86 OG1 THR A 7 12.795 0.454 -3.079 1.00 0.00 O ATOM 87 CG2 THR A 7 13.116 2.246 -1.468 1.00 0.00 C ATOM 0 H THR A 7 11.549 4.374 -2.432 1.00 0.00 H new ATOM 0 HA THR A 7 11.638 2.385 -4.595 1.00 0.00 H new ATOM 0 HB THR A 7 13.762 2.225 -3.498 1.00 0.00 H new ATOM 0 HG1 THR A 7 13.590 0.028 -2.695 1.00 0.00 H new ATOM 0 HG21 THR A 7 13.990 1.716 -1.089 1.00 0.00 H new ATOM 0 HG22 THR A 7 13.277 3.320 -1.379 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.239 1.961 -0.887 1.00 0.00 H new ATOM 95 N SER A 8 9.701 1.190 -3.623 1.00 0.00 N ATOM 96 CA SER A 8 8.459 0.622 -3.170 1.00 0.00 C ATOM 97 C SER A 8 8.695 -0.836 -2.801 1.00 0.00 C ATOM 98 O SER A 8 9.657 -1.449 -3.289 1.00 0.00 O ATOM 99 CB SER A 8 7.413 0.727 -4.274 1.00 0.00 C ATOM 100 OG SER A 8 7.333 2.063 -4.754 1.00 0.00 O ATOM 0 H SER A 8 10.040 0.807 -4.506 1.00 0.00 H new ATOM 0 HA SER A 8 8.095 1.164 -2.297 1.00 0.00 H new ATOM 0 HB2 SER A 8 7.670 0.054 -5.092 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.441 0.411 -3.895 1.00 0.00 H new ATOM 0 HG SER A 8 6.659 2.116 -5.463 1.00 0.00 H new ATOM 106 N ASP A 9 7.877 -1.348 -1.881 1.00 0.00 N ATOM 107 CA ASP A 9 7.902 -2.757 -1.413 1.00 0.00 C ATOM 108 C ASP A 9 9.157 -3.011 -0.578 1.00 0.00 C ATOM 109 O ASP A 9 9.497 -4.132 -0.225 1.00 0.00 O ATOM 110 CB ASP A 9 7.765 -3.756 -2.598 1.00 0.00 C ATOM 111 CG ASP A 9 7.582 -5.213 -2.181 1.00 0.00 C ATOM 112 OD1 ASP A 9 6.495 -5.576 -1.650 1.00 0.00 O ATOM 113 OD2 ASP A 9 8.504 -6.030 -2.390 1.00 0.00 O ATOM 0 H ASP A 9 7.157 -0.791 -1.422 1.00 0.00 H new ATOM 0 HA ASP A 9 7.037 -2.927 -0.772 1.00 0.00 H new ATOM 0 HB2 ASP A 9 6.915 -3.458 -3.212 1.00 0.00 H new ATOM 0 HB3 ASP A 9 8.653 -3.680 -3.225 1.00 0.00 H new ATOM 118 N LEU A 10 9.800 -1.930 -0.209 1.00 0.00 N ATOM 119 CA LEU A 10 11.007 -1.972 0.589 1.00 0.00 C ATOM 120 C LEU A 10 10.582 -2.054 2.048 1.00 0.00 C ATOM 121 O LEU A 10 11.119 -2.838 2.830 1.00 0.00 O ATOM 122 CB LEU A 10 11.848 -0.696 0.294 1.00 0.00 C ATOM 123 CG LEU A 10 13.305 -0.610 0.818 1.00 0.00 C ATOM 124 CD1 LEU A 10 13.389 -0.501 2.330 1.00 0.00 C ATOM 125 CD2 LEU A 10 14.125 -1.777 0.310 1.00 0.00 C ATOM 0 H LEU A 10 9.500 -0.987 -0.455 1.00 0.00 H new ATOM 0 HA LEU A 10 11.629 -2.835 0.352 1.00 0.00 H new ATOM 0 HB2 LEU A 10 11.881 -0.568 -0.788 1.00 0.00 H new ATOM 0 HB3 LEU A 10 11.303 0.157 0.699 1.00 0.00 H new ATOM 0 HG LEU A 10 13.725 0.315 0.423 1.00 0.00 H new ATOM 0 HD11 LEU A 10 14.434 -0.444 2.633 1.00 0.00 H new ATOM 0 HD12 LEU A 10 12.866 0.397 2.660 1.00 0.00 H new ATOM 0 HD13 LEU A 10 12.926 -1.377 2.784 1.00 0.00 H new ATOM 0 HD21 LEU A 10 15.144 -1.698 0.689 1.00 0.00 H new ATOM 0 HD22 LEU A 10 13.681 -2.711 0.655 1.00 0.00 H new ATOM 0 HD23 LEU A 10 14.141 -1.763 -0.780 1.00 0.00 H new ATOM 137 N SER A 11 9.589 -1.269 2.386 1.00 0.00 N ATOM 138 CA SER A 11 9.010 -1.283 3.702 1.00 0.00 C ATOM 139 C SER A 11 7.898 -2.350 3.688 1.00 0.00 C ATOM 140 O SER A 11 7.430 -2.820 4.726 1.00 0.00 O ATOM 141 CB SER A 11 8.446 0.119 4.005 1.00 0.00 C ATOM 142 OG SER A 11 8.177 0.311 5.389 1.00 0.00 O ATOM 0 H SER A 11 9.158 -0.598 1.749 1.00 0.00 H new ATOM 0 HA SER A 11 9.738 -1.525 4.476 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.157 0.874 3.668 1.00 0.00 H new ATOM 0 HB3 SER A 11 7.529 0.269 3.436 1.00 0.00 H new ATOM 0 HG SER A 11 7.823 1.214 5.531 1.00 0.00 H new ATOM 148 N LYS A 12 7.537 -2.728 2.462 1.00 0.00 N ATOM 149 CA LYS A 12 6.572 -3.757 2.138 1.00 0.00 C ATOM 150 C LYS A 12 5.208 -3.551 2.762 1.00 0.00 C ATOM 151 O LYS A 12 4.750 -4.320 3.625 1.00 0.00 O ATOM 152 CB LYS A 12 7.095 -5.150 2.339 1.00 0.00 C ATOM 153 CG LYS A 12 6.305 -6.165 1.554 1.00 0.00 C ATOM 154 CD LYS A 12 6.853 -7.541 1.716 1.00 0.00 C ATOM 155 CE LYS A 12 6.199 -8.493 0.729 1.00 0.00 C ATOM 156 NZ LYS A 12 6.533 -8.142 -0.677 1.00 0.00 N ATOM 0 H LYS A 12 7.937 -2.296 1.629 1.00 0.00 H new ATOM 0 HA LYS A 12 6.413 -3.644 1.066 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.142 -5.192 2.037 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.059 -5.402 3.399 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.265 -6.147 1.881 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.312 -5.893 0.498 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.932 -7.530 1.560 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.682 -7.890 2.735 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.524 -9.512 0.937 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.118 -8.470 0.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.125 -8.852 -1.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.141 -7.206 -0.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.566 -8.123 -0.794 1.00 0.00 H new ATOM 170 N GLN A 13 4.641 -2.473 2.414 1.00 0.00 N ATOM 171 CA GLN A 13 3.317 -2.118 2.811 1.00 0.00 C ATOM 172 C GLN A 13 2.593 -1.642 1.562 1.00 0.00 C ATOM 173 O GLN A 13 3.237 -1.496 0.512 1.00 0.00 O ATOM 174 CB GLN A 13 3.384 -1.024 3.869 1.00 0.00 C ATOM 175 CG GLN A 13 3.927 0.307 3.382 1.00 0.00 C ATOM 176 CD GLN A 13 4.020 1.323 4.492 1.00 0.00 C ATOM 177 OE1 GLN A 13 4.242 0.982 5.654 1.00 0.00 O ATOM 178 NE2 GLN A 13 3.847 2.566 4.159 1.00 0.00 N ATOM 0 H GLN A 13 5.090 -1.775 1.821 1.00 0.00 H new ATOM 0 HA GLN A 13 2.783 -2.962 3.248 1.00 0.00 H new ATOM 0 HB2 GLN A 13 2.383 -0.866 4.270 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.006 -1.374 4.693 1.00 0.00 H new ATOM 0 HG2 GLN A 13 4.914 0.157 2.945 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.284 0.693 2.591 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.665 2.813 3.186 1.00 0.00 H new ATOM 0 HE22 GLN A 13 3.893 3.296 4.870 1.00 0.00 H new ATOM 187 N MET A 14 1.299 -1.416 1.638 1.00 0.00 N ATOM 188 CA MET A 14 0.573 -0.923 0.475 1.00 0.00 C ATOM 189 C MET A 14 0.860 0.551 0.267 1.00 0.00 C ATOM 190 O MET A 14 0.295 1.411 0.932 1.00 0.00 O ATOM 191 CB MET A 14 -0.946 -1.198 0.539 1.00 0.00 C ATOM 192 CG MET A 14 -1.345 -2.668 0.352 1.00 0.00 C ATOM 193 SD MET A 14 -0.847 -3.764 1.706 1.00 0.00 S ATOM 194 CE MET A 14 -1.919 -3.187 3.024 1.00 0.00 C ATOM 0 H MET A 14 0.732 -1.561 2.473 1.00 0.00 H new ATOM 0 HA MET A 14 0.936 -1.483 -0.387 1.00 0.00 H new ATOM 0 HB2 MET A 14 -1.322 -0.854 1.502 1.00 0.00 H new ATOM 0 HB3 MET A 14 -1.441 -0.602 -0.228 1.00 0.00 H new ATOM 0 HG2 MET A 14 -2.427 -2.725 0.236 1.00 0.00 H new ATOM 0 HG3 MET A 14 -0.905 -3.035 -0.575 1.00 0.00 H new ATOM 0 HE1 MET A 14 -1.915 -3.911 3.839 1.00 0.00 H new ATOM 0 HE2 MET A 14 -1.560 -2.225 3.391 1.00 0.00 H new ATOM 0 HE3 MET A 14 -2.934 -3.074 2.644 1.00 0.00 H new ATOM 204 N GLU A 15 1.771 0.824 -0.621 1.00 0.00 N ATOM 205 CA GLU A 15 2.210 2.163 -0.897 1.00 0.00 C ATOM 206 C GLU A 15 1.471 2.727 -2.084 1.00 0.00 C ATOM 207 O GLU A 15 1.780 2.413 -3.238 1.00 0.00 O ATOM 208 CB GLU A 15 3.711 2.161 -1.132 1.00 0.00 C ATOM 209 CG GLU A 15 4.476 1.663 0.070 1.00 0.00 C ATOM 210 CD GLU A 15 5.922 1.443 -0.202 1.00 0.00 C ATOM 211 OE1 GLU A 15 6.286 0.329 -0.597 1.00 0.00 O ATOM 212 OE2 GLU A 15 6.730 2.363 0.019 1.00 0.00 O ATOM 0 H GLU A 15 2.238 0.112 -1.183 1.00 0.00 H new ATOM 0 HA GLU A 15 1.991 2.802 -0.041 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.941 1.533 -1.993 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.040 3.171 -1.377 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.372 2.383 0.882 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.032 0.729 0.413 1.00 0.00 H new ATOM 219 N GLU A 16 0.467 3.508 -1.802 1.00 0.00 N ATOM 220 CA GLU A 16 -0.330 4.112 -2.816 1.00 0.00 C ATOM 221 C GLU A 16 -0.689 5.527 -2.395 1.00 0.00 C ATOM 222 O GLU A 16 -0.034 6.506 -2.805 1.00 0.00 O ATOM 223 CB GLU A 16 -1.576 3.256 -3.051 1.00 0.00 C ATOM 224 CG GLU A 16 -2.495 3.746 -4.138 1.00 0.00 C ATOM 225 CD GLU A 16 -3.560 2.737 -4.448 1.00 0.00 C ATOM 226 OE1 GLU A 16 -4.580 2.686 -3.737 1.00 0.00 O ATOM 227 OE2 GLU A 16 -3.388 1.953 -5.407 1.00 0.00 O ATOM 0 H GLU A 16 0.181 3.742 -0.851 1.00 0.00 H new ATOM 0 HA GLU A 16 0.222 4.171 -3.754 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.260 2.242 -3.295 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.139 3.199 -2.119 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.958 4.684 -3.830 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -1.917 3.956 -5.038 1.00 0.00 H new ATOM 234 N GLU A 17 -1.628 5.642 -1.503 1.00 0.00 N ATOM 235 CA GLU A 17 -2.058 6.869 -1.058 1.00 0.00 C ATOM 236 C GLU A 17 -1.149 7.282 0.051 1.00 0.00 C ATOM 237 O GLU A 17 -0.575 6.452 0.751 1.00 0.00 O ATOM 238 CB GLU A 17 -3.546 6.844 -0.660 1.00 0.00 C ATOM 239 CG GLU A 17 -3.935 5.828 0.402 1.00 0.00 C ATOM 240 CD GLU A 17 -5.429 5.785 0.618 1.00 0.00 C ATOM 241 OE1 GLU A 17 -6.137 5.215 -0.238 1.00 0.00 O ATOM 242 OE2 GLU A 17 -5.926 6.302 1.645 1.00 0.00 O ATOM 0 H GLU A 17 -2.106 4.849 -1.075 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.006 7.612 -1.854 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.823 7.836 -0.304 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.138 6.650 -1.555 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.582 4.840 0.106 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.439 6.076 1.341 1.00 0.00 H new ATOM 249 N ALA A 18 -0.957 8.535 0.084 1.00 0.00 N ATOM 250 CA ALA A 18 -0.036 9.272 0.973 1.00 0.00 C ATOM 251 C ALA A 18 1.414 9.032 0.581 1.00 0.00 C ATOM 252 O ALA A 18 2.344 9.457 1.253 1.00 0.00 O ATOM 253 CB ALA A 18 -0.282 8.961 2.438 1.00 0.00 C ATOM 0 H ALA A 18 -1.460 9.162 -0.544 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.243 10.334 0.843 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.419 9.526 3.053 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.302 9.239 2.703 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.140 7.895 2.612 1.00 0.00 H new ATOM 259 N VAL A 19 1.590 8.342 -0.518 1.00 0.00 N ATOM 260 CA VAL A 19 2.873 8.157 -1.126 1.00 0.00 C ATOM 261 C VAL A 19 2.883 8.973 -2.404 1.00 0.00 C ATOM 262 O VAL A 19 3.706 9.852 -2.592 1.00 0.00 O ATOM 263 CB VAL A 19 3.149 6.663 -1.430 1.00 0.00 C ATOM 264 CG1 VAL A 19 4.528 6.485 -2.042 1.00 0.00 C ATOM 265 CG2 VAL A 19 3.018 5.832 -0.161 1.00 0.00 C ATOM 0 H VAL A 19 0.828 7.887 -1.020 1.00 0.00 H new ATOM 0 HA VAL A 19 3.660 8.485 -0.447 1.00 0.00 H new ATOM 0 HB VAL A 19 2.409 6.316 -2.151 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.701 5.429 -2.248 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.589 7.050 -2.972 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.284 6.848 -1.346 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.215 4.785 -0.390 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.737 6.183 0.579 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.008 5.933 0.237 1.00 0.00 H new ATOM 275 N ARG A 20 1.871 8.723 -3.232 1.00 0.00 N ATOM 276 CA ARG A 20 1.677 9.398 -4.520 1.00 0.00 C ATOM 277 C ARG A 20 1.546 10.915 -4.377 1.00 0.00 C ATOM 278 O ARG A 20 1.921 11.653 -5.261 1.00 0.00 O ATOM 279 CB ARG A 20 0.436 8.830 -5.223 1.00 0.00 C ATOM 280 CG ARG A 20 0.559 7.376 -5.659 1.00 0.00 C ATOM 281 CD ARG A 20 1.737 7.137 -6.596 1.00 0.00 C ATOM 282 NE ARG A 20 1.857 5.718 -6.937 1.00 0.00 N ATOM 283 CZ ARG A 20 2.954 5.118 -7.424 1.00 0.00 C ATOM 284 NH1 ARG A 20 4.059 5.813 -7.663 1.00 0.00 N ATOM 285 NH2 ARG A 20 2.939 3.817 -7.658 1.00 0.00 N ATOM 0 H ARG A 20 1.148 8.034 -3.026 1.00 0.00 H new ATOM 0 HA ARG A 20 2.567 9.209 -5.120 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.418 8.923 -4.553 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.221 9.441 -6.100 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.669 6.745 -4.777 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -0.362 7.072 -6.156 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.608 7.724 -7.506 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.657 7.480 -6.124 1.00 0.00 H new ATOM 0 HE ARG A 20 1.034 5.134 -6.791 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.081 6.816 -7.476 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.886 5.345 -8.033 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.096 3.274 -7.468 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.770 3.356 -8.028 1.00 0.00 H new ATOM 299 N CYS A 21 1.062 11.353 -3.246 1.00 0.00 N ATOM 300 CA CYS A 21 0.829 12.762 -2.977 1.00 0.00 C ATOM 301 C CYS A 21 1.948 13.339 -2.145 1.00 0.00 C ATOM 302 O CYS A 21 2.180 14.528 -2.170 1.00 0.00 O ATOM 303 CB CYS A 21 -0.505 12.920 -2.237 1.00 0.00 C ATOM 304 SG CYS A 21 -0.814 14.551 -1.451 1.00 0.00 S ATOM 0 H CYS A 21 0.812 10.740 -2.470 1.00 0.00 H new ATOM 0 HA CYS A 21 0.793 13.302 -3.923 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.312 12.722 -2.942 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.561 12.153 -1.465 1.00 0.00 H new ATOM 309 N PHE A 22 2.692 12.473 -1.482 1.00 0.00 N ATOM 310 CA PHE A 22 3.690 12.880 -0.506 1.00 0.00 C ATOM 311 C PHE A 22 4.754 13.762 -1.146 1.00 0.00 C ATOM 312 O PHE A 22 4.890 14.935 -0.807 1.00 0.00 O ATOM 313 CB PHE A 22 4.325 11.631 0.107 1.00 0.00 C ATOM 314 CG PHE A 22 5.155 11.861 1.331 1.00 0.00 C ATOM 315 CD1 PHE A 22 6.445 12.359 1.252 1.00 0.00 C ATOM 316 CD2 PHE A 22 4.638 11.558 2.567 1.00 0.00 C ATOM 317 CE1 PHE A 22 7.196 12.552 2.390 1.00 0.00 C ATOM 318 CE2 PHE A 22 5.380 11.744 3.709 1.00 0.00 C ATOM 319 CZ PHE A 22 6.663 12.244 3.623 1.00 0.00 C ATOM 0 H PHE A 22 2.622 11.463 -1.605 1.00 0.00 H new ATOM 0 HA PHE A 22 3.206 13.466 0.276 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.531 10.927 0.355 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.949 11.154 -0.649 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.867 12.599 0.287 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.634 11.168 2.643 1.00 0.00 H new ATOM 0 HE1 PHE A 22 8.200 12.944 2.316 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.959 11.499 4.673 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.248 12.393 4.519 1.00 0.00 H new ATOM 329 N ILE A 23 5.439 13.219 -2.128 1.00 0.00 N ATOM 330 CA ILE A 23 6.548 13.912 -2.768 1.00 0.00 C ATOM 331 C ILE A 23 6.023 15.119 -3.547 1.00 0.00 C ATOM 332 O ILE A 23 6.676 16.162 -3.648 1.00 0.00 O ATOM 333 CB ILE A 23 7.386 12.983 -3.721 1.00 0.00 C ATOM 334 CG1 ILE A 23 7.956 11.749 -3.004 1.00 0.00 C ATOM 335 CG2 ILE A 23 8.537 13.750 -4.331 1.00 0.00 C ATOM 336 CD1 ILE A 23 6.978 10.643 -2.686 1.00 0.00 C ATOM 0 H ILE A 23 5.249 12.291 -2.507 1.00 0.00 H new ATOM 0 HA ILE A 23 7.220 14.238 -1.974 1.00 0.00 H new ATOM 0 HB ILE A 23 6.695 12.643 -4.492 1.00 0.00 H new ATOM 0 HG12 ILE A 23 8.752 11.333 -3.621 1.00 0.00 H new ATOM 0 HG13 ILE A 23 8.414 12.078 -2.071 1.00 0.00 H new ATOM 0 HG21 ILE A 23 9.106 13.091 -4.987 1.00 0.00 H new ATOM 0 HG22 ILE A 23 8.150 14.590 -4.907 1.00 0.00 H new ATOM 0 HG23 ILE A 23 9.187 14.122 -3.539 1.00 0.00 H new ATOM 0 HD11 ILE A 23 7.500 9.830 -2.182 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.192 11.028 -2.036 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.535 10.272 -3.610 1.00 0.00 H new ATOM 348 N GLU A 24 4.827 14.983 -4.058 1.00 0.00 N ATOM 349 CA GLU A 24 4.185 16.065 -4.803 1.00 0.00 C ATOM 350 C GLU A 24 3.850 17.202 -3.871 1.00 0.00 C ATOM 351 O GLU A 24 4.000 18.369 -4.215 1.00 0.00 O ATOM 352 CB GLU A 24 2.904 15.609 -5.484 1.00 0.00 C ATOM 353 CG GLU A 24 3.044 14.359 -6.276 1.00 0.00 C ATOM 354 CD GLU A 24 4.234 14.394 -7.206 1.00 0.00 C ATOM 355 OE1 GLU A 24 4.469 15.417 -7.890 1.00 0.00 O ATOM 356 OE2 GLU A 24 4.959 13.397 -7.272 1.00 0.00 O ATOM 0 H GLU A 24 4.266 14.135 -3.978 1.00 0.00 H new ATOM 0 HA GLU A 24 4.890 16.387 -5.569 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.136 15.460 -4.725 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.553 16.404 -6.141 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.142 13.512 -5.597 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.137 14.198 -6.858 1.00 0.00 H new ATOM 363 N CYS A 25 3.412 16.855 -2.694 1.00 0.00 N ATOM 364 CA CYS A 25 3.053 17.829 -1.686 1.00 0.00 C ATOM 365 C CYS A 25 4.284 18.611 -1.256 1.00 0.00 C ATOM 366 O CYS A 25 4.203 19.810 -0.985 1.00 0.00 O ATOM 367 CB CYS A 25 2.379 17.166 -0.483 1.00 0.00 C ATOM 368 SG CYS A 25 1.704 18.347 0.733 1.00 0.00 S ATOM 0 H CYS A 25 3.291 15.886 -2.399 1.00 0.00 H new ATOM 0 HA CYS A 25 2.332 18.521 -2.121 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.572 16.526 -0.839 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.102 16.520 0.015 1.00 0.00 H new ATOM 373 N LEU A 26 5.440 17.947 -1.239 1.00 0.00 N ATOM 374 CA LEU A 26 6.690 18.629 -0.932 1.00 0.00 C ATOM 375 C LEU A 26 7.114 19.573 -2.053 1.00 0.00 C ATOM 376 O LEU A 26 7.934 20.471 -1.844 1.00 0.00 O ATOM 377 CB LEU A 26 7.827 17.673 -0.526 1.00 0.00 C ATOM 378 CG LEU A 26 7.864 17.218 0.955 1.00 0.00 C ATOM 379 CD1 LEU A 26 7.900 18.419 1.888 1.00 0.00 C ATOM 380 CD2 LEU A 26 6.704 16.305 1.310 1.00 0.00 C ATOM 0 H LEU A 26 5.534 16.950 -1.432 1.00 0.00 H new ATOM 0 HA LEU A 26 6.486 19.237 -0.051 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.763 16.784 -1.153 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.776 18.157 -0.756 1.00 0.00 H new ATOM 0 HG LEU A 26 8.780 16.641 1.085 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.926 18.076 2.922 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.790 19.014 1.681 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.011 19.029 1.730 1.00 0.00 H new ATOM 0 HD21 LEU A 26 6.777 16.015 2.358 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.763 16.830 1.143 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.738 15.414 0.684 1.00 0.00 H new ATOM 392 N LYS A 27 6.569 19.371 -3.239 1.00 0.00 N ATOM 393 CA LYS A 27 6.786 20.311 -4.327 1.00 0.00 C ATOM 394 C LYS A 27 5.840 21.483 -4.133 1.00 0.00 C ATOM 395 O LYS A 27 6.242 22.643 -4.132 1.00 0.00 O ATOM 396 CB LYS A 27 6.460 19.713 -5.703 1.00 0.00 C ATOM 397 CG LYS A 27 7.253 18.508 -6.156 1.00 0.00 C ATOM 398 CD LYS A 27 6.863 18.196 -7.597 1.00 0.00 C ATOM 399 CE LYS A 27 7.584 16.996 -8.169 1.00 0.00 C ATOM 400 NZ LYS A 27 7.193 15.740 -7.513 1.00 0.00 N ATOM 0 H LYS A 27 5.978 18.573 -3.474 1.00 0.00 H new ATOM 0 HA LYS A 27 7.839 20.593 -4.305 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.405 19.440 -5.708 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.589 20.498 -6.448 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.322 18.708 -6.086 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.046 17.653 -5.512 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.788 18.021 -7.645 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.072 19.066 -8.219 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.375 16.925 -9.236 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.660 17.138 -8.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.462 14.936 -8.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.676 15.663 -6.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.164 15.732 -7.364 1.00 0.00 H new ATOM 414 N GLY A 28 4.584 21.145 -3.960 1.00 0.00 N ATOM 415 CA GLY A 28 3.530 22.107 -3.857 1.00 0.00 C ATOM 416 C GLY A 28 2.608 21.893 -4.979 1.00 0.00 C ATOM 417 O GLY A 28 2.906 22.281 -6.110 1.00 0.00 O ATOM 0 H GLY A 28 4.268 20.178 -3.887 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.006 21.998 -2.907 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.934 23.119 -3.884 1.00 0.00 H new ATOM 421 N ILE A 29 1.506 21.259 -4.707 1.00 0.00 N ATOM 422 CA ILE A 29 0.606 20.895 -5.696 1.00 0.00 C ATOM 423 C ILE A 29 -0.793 21.172 -5.237 1.00 0.00 C ATOM 424 O ILE A 29 -1.173 20.917 -4.092 1.00 0.00 O ATOM 425 CB ILE A 29 0.786 19.408 -6.188 1.00 0.00 C ATOM 426 CG1 ILE A 29 0.668 18.361 -5.053 1.00 0.00 C ATOM 427 CG2 ILE A 29 2.094 19.224 -6.950 1.00 0.00 C ATOM 428 CD1 ILE A 29 -0.743 17.985 -4.673 1.00 0.00 C ATOM 0 H ILE A 29 1.226 20.987 -3.765 1.00 0.00 H new ATOM 0 HA ILE A 29 0.817 21.508 -6.572 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.046 19.225 -6.868 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.199 17.458 -5.356 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.175 18.748 -4.169 1.00 0.00 H new ATOM 0 HG21 ILE A 29 2.184 18.187 -7.274 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.102 19.878 -7.822 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.932 19.475 -6.300 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.719 17.247 -3.871 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.277 18.873 -4.334 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.253 17.563 -5.539 1.00 0.00 H new ATOM 440 N GLY A 30 -1.447 21.824 -6.057 1.00 0.00 N ATOM 441 CA GLY A 30 -2.863 22.078 -5.909 1.00 0.00 C ATOM 442 C GLY A 30 -3.709 20.877 -6.349 1.00 0.00 C ATOM 443 O GLY A 30 -3.738 20.534 -7.538 1.00 0.00 O ATOM 0 H GLY A 30 -1.041 22.232 -6.899 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.082 22.315 -4.868 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.139 22.952 -6.499 1.00 0.00 H new ATOM 447 N HIS A 31 -4.350 20.237 -5.378 1.00 0.00 N ATOM 448 CA HIS A 31 -5.253 19.077 -5.560 1.00 0.00 C ATOM 449 C HIS A 31 -4.557 17.831 -6.118 1.00 0.00 C ATOM 450 O HIS A 31 -4.058 16.988 -5.353 1.00 0.00 O ATOM 451 CB HIS A 31 -6.557 19.431 -6.353 1.00 0.00 C ATOM 452 CG HIS A 31 -7.522 18.261 -6.553 1.00 0.00 C ATOM 453 ND1 HIS A 31 -7.718 17.615 -7.760 1.00 0.00 N ATOM 454 CD2 HIS A 31 -8.321 17.622 -5.665 1.00 0.00 C ATOM 455 CE1 HIS A 31 -8.598 16.629 -7.572 1.00 0.00 C ATOM 456 NE2 HIS A 31 -8.998 16.584 -6.312 1.00 0.00 N ATOM 0 H HIS A 31 -4.260 20.512 -4.400 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.566 18.812 -4.550 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.080 20.230 -5.827 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.276 19.824 -7.330 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -8.420 17.875 -4.620 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -8.938 15.957 -8.346 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -9.662 15.929 -5.899 1.00 0.00 H new ATOM 464 N LYS A 32 -4.514 17.751 -7.426 1.00 0.00 N ATOM 465 CA LYS A 32 -4.001 16.612 -8.194 1.00 0.00 C ATOM 466 C LYS A 32 -4.796 15.333 -7.981 1.00 0.00 C ATOM 467 O LYS A 32 -5.594 14.944 -8.835 1.00 0.00 O ATOM 468 CB LYS A 32 -2.509 16.349 -7.990 1.00 0.00 C ATOM 469 CG LYS A 32 -1.594 17.414 -8.554 1.00 0.00 C ATOM 470 CD LYS A 32 -0.132 16.991 -8.468 1.00 0.00 C ATOM 471 CE LYS A 32 0.174 15.752 -9.307 1.00 0.00 C ATOM 472 NZ LYS A 32 -0.076 15.976 -10.739 1.00 0.00 N ATOM 0 H LYS A 32 -4.848 18.507 -8.024 1.00 0.00 H new ATOM 0 HA LYS A 32 -4.136 16.919 -9.231 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.314 16.251 -6.922 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.257 15.393 -8.449 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.858 17.610 -9.593 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.738 18.346 -8.008 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.500 17.815 -8.800 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.124 16.792 -7.427 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.216 15.465 -9.162 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.437 14.919 -8.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.301 15.176 -11.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.100 16.057 -10.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.393 16.854 -11.040 1.00 0.00 H new ATOM 486 N TYR A 33 -4.612 14.708 -6.842 1.00 0.00 N ATOM 487 CA TYR A 33 -5.205 13.417 -6.574 1.00 0.00 C ATOM 488 C TYR A 33 -6.364 13.572 -5.597 1.00 0.00 C ATOM 489 O TYR A 33 -6.290 14.389 -4.670 1.00 0.00 O ATOM 490 CB TYR A 33 -4.171 12.449 -5.965 1.00 0.00 C ATOM 491 CG TYR A 33 -2.862 12.321 -6.723 1.00 0.00 C ATOM 492 CD1 TYR A 33 -1.812 13.193 -6.474 1.00 0.00 C ATOM 493 CD2 TYR A 33 -2.671 11.328 -7.671 1.00 0.00 C ATOM 494 CE1 TYR A 33 -0.619 13.084 -7.142 1.00 0.00 C ATOM 495 CE2 TYR A 33 -1.470 11.209 -8.346 1.00 0.00 C ATOM 496 CZ TYR A 33 -0.448 12.093 -8.078 1.00 0.00 C ATOM 497 OH TYR A 33 0.752 11.985 -8.749 1.00 0.00 O ATOM 0 H TYR A 33 -4.049 15.078 -6.076 1.00 0.00 H new ATOM 0 HA TYR A 33 -5.561 13.009 -7.520 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.950 12.775 -4.948 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.625 11.461 -5.892 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.937 13.974 -5.739 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -3.472 10.637 -7.886 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.184 13.775 -6.933 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -1.334 10.428 -9.079 1.00 0.00 H new ATOM 0 HH TYR A 33 0.710 11.232 -9.375 1.00 0.00 H new ATOM 507 N PRO A 34 -7.430 12.775 -5.772 1.00 0.00 N ATOM 508 CA PRO A 34 -8.628 12.797 -4.900 1.00 0.00 C ATOM 509 C PRO A 34 -8.308 12.544 -3.414 1.00 0.00 C ATOM 510 O PRO A 34 -8.938 13.097 -2.519 1.00 0.00 O ATOM 511 CB PRO A 34 -9.487 11.634 -5.441 1.00 0.00 C ATOM 512 CG PRO A 34 -8.603 10.856 -6.353 1.00 0.00 C ATOM 513 CD PRO A 34 -7.592 11.814 -6.879 1.00 0.00 C ATOM 0 HA PRO A 34 -9.110 13.774 -4.927 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -9.854 11.009 -4.627 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -10.361 12.010 -5.973 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -8.121 10.036 -5.820 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -9.178 10.413 -7.166 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -6.653 11.316 -7.121 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -7.937 12.303 -7.790 1.00 0.00 H new ATOM 521 N PHE A 35 -7.312 11.736 -3.179 1.00 0.00 N ATOM 522 CA PHE A 35 -6.936 11.301 -1.839 1.00 0.00 C ATOM 523 C PHE A 35 -5.736 12.077 -1.301 1.00 0.00 C ATOM 524 O PHE A 35 -5.261 11.815 -0.199 1.00 0.00 O ATOM 525 CB PHE A 35 -6.640 9.790 -1.864 1.00 0.00 C ATOM 526 CG PHE A 35 -5.720 9.397 -2.982 1.00 0.00 C ATOM 527 CD1 PHE A 35 -6.233 9.081 -4.216 1.00 0.00 C ATOM 528 CD2 PHE A 35 -4.359 9.381 -2.805 1.00 0.00 C ATOM 529 CE1 PHE A 35 -5.417 8.755 -5.258 1.00 0.00 C ATOM 530 CE2 PHE A 35 -3.515 9.057 -3.837 1.00 0.00 C ATOM 531 CZ PHE A 35 -4.043 8.742 -5.080 1.00 0.00 C ATOM 0 H PHE A 35 -6.722 11.349 -3.916 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.769 11.503 -1.165 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -6.196 9.496 -0.913 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.577 9.242 -1.961 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -7.303 9.091 -4.364 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -3.946 9.627 -1.838 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -5.840 8.507 -6.220 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -2.446 9.047 -3.682 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.389 8.489 -5.902 1.00 0.00 H new ATOM 541 N CYS A 36 -5.278 13.037 -2.062 1.00 0.00 N ATOM 542 CA CYS A 36 -4.108 13.812 -1.694 1.00 0.00 C ATOM 543 C CYS A 36 -4.455 14.832 -0.644 1.00 0.00 C ATOM 544 O CYS A 36 -5.204 15.775 -0.884 1.00 0.00 O ATOM 545 CB CYS A 36 -3.488 14.448 -2.948 1.00 0.00 C ATOM 546 SG CYS A 36 -2.053 15.543 -2.702 1.00 0.00 S ATOM 0 H CYS A 36 -5.699 13.307 -2.951 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.359 13.153 -1.255 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.189 13.645 -3.622 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.265 15.018 -3.457 1.00 0.00 H new ATOM 551 N HIS A 37 -3.966 14.612 0.539 1.00 0.00 N ATOM 552 CA HIS A 37 -4.176 15.541 1.598 1.00 0.00 C ATOM 553 C HIS A 37 -3.034 16.526 1.693 1.00 0.00 C ATOM 554 O HIS A 37 -2.121 16.400 2.507 1.00 0.00 O ATOM 555 CB HIS A 37 -4.559 14.879 2.955 1.00 0.00 C ATOM 556 CG HIS A 37 -3.691 13.727 3.407 1.00 0.00 C ATOM 557 ND1 HIS A 37 -4.135 12.430 3.484 1.00 0.00 N ATOM 558 CD2 HIS A 37 -2.410 13.702 3.835 1.00 0.00 C ATOM 559 CE1 HIS A 37 -3.147 11.670 3.945 1.00 0.00 C ATOM 560 NE2 HIS A 37 -2.064 12.394 4.178 1.00 0.00 N ATOM 0 H HIS A 37 -3.416 13.791 0.792 1.00 0.00 H new ATOM 0 HA HIS A 37 -5.065 16.116 1.340 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -4.538 15.647 3.728 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -5.588 14.525 2.885 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -1.756 14.559 3.901 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -3.218 10.605 4.108 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -1.166 12.066 4.533 1.00 0.00 H new ATOM 568 N CYS A 38 -3.035 17.439 0.775 1.00 0.00 N ATOM 569 CA CYS A 38 -2.076 18.498 0.763 1.00 0.00 C ATOM 570 C CYS A 38 -2.835 19.812 0.654 1.00 0.00 C ATOM 571 O CYS A 38 -4.031 19.817 0.286 1.00 0.00 O ATOM 572 CB CYS A 38 -1.101 18.320 -0.410 1.00 0.00 C ATOM 573 SG CYS A 38 0.359 19.421 -0.348 1.00 0.00 S ATOM 0 H CYS A 38 -3.706 17.471 0.007 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.484 18.491 1.678 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -0.760 17.285 -0.430 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.636 18.498 -1.343 1.00 0.00 H new ATOM 578 N ARG A 39 -2.202 20.902 0.993 1.00 0.00 N ATOM 579 CA ARG A 39 -2.818 22.202 0.939 1.00 0.00 C ATOM 580 C ARG A 39 -1.734 23.249 0.757 1.00 0.00 C ATOM 581 O ARG A 39 -0.546 22.943 0.976 1.00 0.00 O ATOM 582 CB ARG A 39 -3.587 22.459 2.230 1.00 0.00 C ATOM 583 CG ARG A 39 -4.364 23.747 2.227 1.00 0.00 C ATOM 584 CD ARG A 39 -5.118 23.946 3.531 1.00 0.00 C ATOM 585 NE ARG A 39 -4.207 24.075 4.682 1.00 0.00 N ATOM 586 CZ ARG A 39 -4.323 23.400 5.844 1.00 0.00 C ATOM 587 NH1 ARG A 39 -5.292 22.499 6.007 1.00 0.00 N ATOM 588 NH2 ARG A 39 -3.461 23.624 6.831 1.00 0.00 N ATOM 0 H ARG A 39 -1.235 20.914 1.318 1.00 0.00 H new ATOM 0 HA ARG A 39 -3.515 22.251 0.103 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.274 21.631 2.404 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.885 22.471 3.064 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -3.683 24.583 2.068 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.068 23.746 1.395 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -5.739 24.839 3.458 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -5.790 23.103 3.693 1.00 0.00 H new ATOM 0 HE ARG A 39 -3.427 24.726 4.593 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -5.951 22.317 5.250 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -5.374 21.992 6.888 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -2.712 24.306 6.709 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -3.548 23.114 7.710 1.00 0.00 H new TER 602 ARG A 39