USER MOD reduce.3.24.130724 H: found=0, std=0, add=484, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 478 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 16 HIS : no HD1:sc= 0 X(o=-0.1,f=-0.11) USER MOD Set 1.2: A 25 LYS NZ :NH3+ 166:sc= -0.105 (180deg=-0.477) USER MOD Single : A 1 ALA N :NH3+ 169:sc= -0.0341 (180deg=-0.244) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 150:sc= 0.0052 USER MOD Single : A 9 HIS :FLIP no HD1:sc= -0.211 F(o=-1.3,f=-0.21) USER MOD Single : A 12 SER OG : rot 180:sc= -0.0536 USER MOD Single : A 13 HIS : no HD1:sc= -0.101 X(o=-0.1,f=-0.015) USER MOD Single : A 17 SER OG : rot -178:sc= 1.24 USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot -36:sc= 0.291 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 HIS : no HE2:sc= -1.04 K(o=-1,f=-5.5!) USER MOD Single : A 51 LYS NZ :NH3+ -168:sc= -0.0486 (180deg=-0.255) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 THR OG1 : rot -50:sc= 0.0667 USER MOD Single : A 63 THR OG1 : rot 180:sc= -0.328 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -8.754 -6.207 -0.868 1.00 21.25 N ATOM 2 CA ALA A 1 -7.472 -6.764 -0.453 1.00 63.31 C ATOM 3 C ALA A 1 -6.440 -6.659 -1.570 1.00 25.44 C ATOM 4 O ALA A 1 -5.493 -7.445 -1.631 1.00 14.03 O ATOM 5 CB ALA A 1 -7.641 -8.215 -0.023 1.00 70.14 C ATOM 0 H1 ALA A 1 -9.483 -6.455 -0.169 1.00 21.25 H new ATOM 0 H2 ALA A 1 -8.677 -5.172 -0.936 1.00 21.25 H new ATOM 0 H3 ALA A 1 -9.017 -6.596 -1.796 1.00 21.25 H new ATOM 0 HA ALA A 1 -7.110 -6.184 0.396 1.00 63.31 H new ATOM 0 HB1 ALA A 1 -6.676 -8.618 0.284 1.00 70.14 H new ATOM 0 HB2 ALA A 1 -8.339 -8.268 0.812 1.00 70.14 H new ATOM 0 HB3 ALA A 1 -8.029 -8.799 -0.858 1.00 70.14 H new ATOM 11 N LYS A 2 -6.627 -5.684 -2.452 1.00 52.44 N ATOM 12 CA LYS A 2 -5.713 -5.475 -3.568 1.00 74.11 C ATOM 13 C LYS A 2 -4.902 -4.198 -3.375 1.00 52.34 C ATOM 14 O LYS A 2 -5.460 -3.130 -3.120 1.00 70.11 O ATOM 15 CB LYS A 2 -6.489 -5.405 -4.886 1.00 63.21 C ATOM 16 CG LYS A 2 -7.144 -6.718 -5.276 1.00 32.32 C ATOM 17 CD LYS A 2 -6.787 -7.119 -6.698 1.00 65.15 C ATOM 18 CE LYS A 2 -7.045 -8.598 -6.942 1.00 63.11 C ATOM 19 NZ LYS A 2 -7.207 -8.900 -8.391 1.00 21.03 N1+ ATOM 0 H LYS A 2 -7.405 -5.025 -2.416 1.00 52.44 H new ATOM 0 HA LYS A 2 -5.025 -6.320 -3.604 1.00 74.11 H new ATOM 0 HB2 LYS A 2 -7.257 -4.635 -4.806 1.00 63.21 H new ATOM 0 HB3 LYS A 2 -5.811 -5.097 -5.681 1.00 63.21 H new ATOM 0 HG2 LYS A 2 -6.830 -7.501 -4.586 1.00 32.32 H new ATOM 0 HG3 LYS A 2 -8.226 -6.627 -5.183 1.00 32.32 H new ATOM 0 HD2 LYS A 2 -7.371 -6.526 -7.402 1.00 65.15 H new ATOM 0 HD3 LYS A 2 -5.737 -6.896 -6.887 1.00 65.15 H new ATOM 0 HE2 LYS A 2 -6.218 -9.182 -6.539 1.00 63.11 H new ATOM 0 HE3 LYS A 2 -7.943 -8.904 -6.405 1.00 63.11 H new ATOM 0 HZ1 LYS A 2 -7.381 -9.918 -8.516 1.00 21.03 H new ATOM 0 HZ2 LYS A 2 -8.012 -8.362 -8.770 1.00 21.03 H new ATOM 0 HZ3 LYS A 2 -6.341 -8.632 -8.900 1.00 21.03 H new ATOM 33 N ALA A 3 -3.584 -4.313 -3.502 1.00 64.25 N ATOM 34 CA ALA A 3 -2.699 -3.166 -3.345 1.00 31.33 C ATOM 35 C ALA A 3 -2.529 -2.419 -4.664 1.00 23.32 C ATOM 36 O ALA A 3 -1.424 -2.003 -5.015 1.00 25.12 O ATOM 37 CB ALA A 3 -1.345 -3.615 -2.813 1.00 61.53 C ATOM 0 H ALA A 3 -3.106 -5.189 -3.713 1.00 64.25 H new ATOM 0 HA ALA A 3 -3.153 -2.483 -2.627 1.00 31.33 H new ATOM 0 HB1 ALA A 3 -0.693 -2.749 -2.700 1.00 61.53 H new ATOM 0 HB2 ALA A 3 -1.477 -4.099 -1.845 1.00 61.53 H new ATOM 0 HB3 ALA A 3 -0.895 -4.319 -3.512 1.00 61.53 H new ATOM 43 N CYS A 4 -3.630 -2.253 -5.389 1.00 53.13 N ATOM 44 CA CYS A 4 -3.603 -1.556 -6.670 1.00 52.33 C ATOM 45 C CYS A 4 -4.534 -0.347 -6.651 1.00 70.01 C ATOM 46 O CYS A 4 -5.108 -0.007 -5.616 1.00 73.21 O ATOM 47 CB CYS A 4 -4.006 -2.507 -7.799 1.00 32.33 C ATOM 48 SG CYS A 4 -5.713 -3.129 -7.674 1.00 22.35 S ATOM 0 H CYS A 4 -4.552 -2.591 -5.112 1.00 53.13 H new ATOM 0 HA CYS A 4 -2.586 -1.206 -6.844 1.00 52.33 H new ATOM 0 HB2 CYS A 4 -3.887 -1.993 -8.753 1.00 32.33 H new ATOM 0 HB3 CYS A 4 -3.321 -3.355 -7.807 1.00 32.33 H new ATOM 53 N THR A 5 -4.682 0.298 -7.804 1.00 60.13 N ATOM 54 CA THR A 5 -5.542 1.468 -7.921 1.00 64.22 C ATOM 55 C THR A 5 -6.791 1.153 -8.737 1.00 53.22 C ATOM 56 O THR A 5 -6.862 1.423 -9.936 1.00 44.11 O ATOM 57 CB THR A 5 -4.800 2.649 -8.574 1.00 11.31 C ATOM 58 OG1 THR A 5 -3.536 2.850 -7.930 1.00 22.42 O ATOM 59 CG2 THR A 5 -5.626 3.922 -8.489 1.00 64.43 C ATOM 0 H THR A 5 -4.216 0.029 -8.671 1.00 60.13 H new ATOM 0 HA THR A 5 -5.833 1.748 -6.909 1.00 64.22 H new ATOM 0 HB THR A 5 -4.638 2.410 -9.625 1.00 11.31 H new ATOM 0 HG1 THR A 5 -2.895 3.216 -8.575 1.00 22.42 H new ATOM 0 HG21 THR A 5 -5.081 4.742 -8.957 1.00 64.43 H new ATOM 0 HG22 THR A 5 -6.574 3.776 -9.006 1.00 64.43 H new ATOM 0 HG23 THR A 5 -5.816 4.163 -7.443 1.00 64.43 H new ATOM 67 N PRO A 6 -7.801 0.569 -8.074 1.00 54.44 N ATOM 68 CA PRO A 6 -9.066 0.207 -8.720 1.00 32.01 C ATOM 69 C PRO A 6 -9.893 1.429 -9.102 1.00 63.21 C ATOM 70 O PRO A 6 -9.423 2.564 -9.007 1.00 63.10 O ATOM 71 CB PRO A 6 -9.787 -0.615 -7.648 1.00 55.40 C ATOM 72 CG PRO A 6 -9.217 -0.139 -6.357 1.00 74.41 C ATOM 73 CD PRO A 6 -7.785 0.219 -6.644 1.00 62.15 C ATOM 0 HA PRO A 6 -8.908 -0.331 -9.655 1.00 32.01 H new ATOM 0 HB2 PRO A 6 -10.865 -0.457 -7.687 1.00 55.40 H new ATOM 0 HB3 PRO A 6 -9.616 -1.683 -7.786 1.00 55.40 H new ATOM 0 HG2 PRO A 6 -9.767 0.724 -5.982 1.00 74.41 H new ATOM 0 HG3 PRO A 6 -9.280 -0.914 -5.593 1.00 74.41 H new ATOM 0 HD2 PRO A 6 -7.449 1.054 -6.030 1.00 62.15 H new ATOM 0 HD3 PRO A 6 -7.114 -0.616 -6.442 1.00 62.15 H new ATOM 81 N LEU A 7 -11.127 1.191 -9.531 1.00 22.22 N ATOM 82 CA LEU A 7 -12.022 2.274 -9.927 1.00 75.40 C ATOM 83 C LEU A 7 -12.371 3.155 -8.732 1.00 30.53 C ATOM 84 O LEU A 7 -12.557 2.663 -7.617 1.00 55.12 O ATOM 85 CB LEU A 7 -13.299 1.706 -10.547 1.00 3.31 C ATOM 86 CG LEU A 7 -14.067 2.644 -11.479 1.00 43.32 C ATOM 87 CD1 LEU A 7 -13.366 2.751 -12.824 1.00 12.44 C ATOM 88 CD2 LEU A 7 -15.500 2.162 -11.659 1.00 1.31 C ATOM 0 H LEU A 7 -11.531 0.258 -9.614 1.00 22.22 H new ATOM 0 HA LEU A 7 -11.507 2.886 -10.668 1.00 75.40 H new ATOM 0 HB2 LEU A 7 -13.039 0.806 -11.104 1.00 3.31 H new ATOM 0 HB3 LEU A 7 -13.966 1.401 -9.741 1.00 3.31 H new ATOM 0 HG LEU A 7 -14.092 3.635 -11.026 1.00 43.32 H new ATOM 0 HD11 LEU A 7 -13.927 3.423 -13.474 1.00 12.44 H new ATOM 0 HD12 LEU A 7 -12.359 3.143 -12.679 1.00 12.44 H new ATOM 0 HD13 LEU A 7 -13.309 1.764 -13.284 1.00 12.44 H new ATOM 0 HD21 LEU A 7 -16.031 2.842 -12.325 1.00 1.31 H new ATOM 0 HD22 LEU A 7 -15.496 1.161 -12.090 1.00 1.31 H new ATOM 0 HD23 LEU A 7 -16.000 2.138 -10.691 1.00 1.31 H new ATOM 100 N LEU A 8 -12.461 4.458 -8.971 1.00 51.05 N ATOM 101 CA LEU A 8 -12.791 5.409 -7.915 1.00 40.14 C ATOM 102 C LEU A 8 -11.681 5.470 -6.870 1.00 4.43 C ATOM 103 O LEU A 8 -11.935 5.354 -5.671 1.00 30.13 O ATOM 104 CB LEU A 8 -14.113 5.023 -7.249 1.00 72.31 C ATOM 105 CG LEU A 8 -15.222 4.542 -8.185 1.00 12.42 C ATOM 106 CD1 LEU A 8 -16.360 3.921 -7.391 1.00 45.40 C ATOM 107 CD2 LEU A 8 -15.732 5.692 -9.042 1.00 63.03 C ATOM 0 H LEU A 8 -12.310 4.881 -9.887 1.00 51.05 H new ATOM 0 HA LEU A 8 -12.893 6.395 -8.367 1.00 40.14 H new ATOM 0 HB2 LEU A 8 -13.914 4.237 -6.521 1.00 72.31 H new ATOM 0 HB3 LEU A 8 -14.482 5.885 -6.694 1.00 72.31 H new ATOM 0 HG LEU A 8 -14.809 3.779 -8.844 1.00 12.42 H new ATOM 0 HD11 LEU A 8 -17.140 3.585 -8.075 1.00 45.40 H new ATOM 0 HD12 LEU A 8 -15.985 3.070 -6.822 1.00 45.40 H new ATOM 0 HD13 LEU A 8 -16.773 4.662 -6.706 1.00 45.40 H new ATOM 0 HD21 LEU A 8 -16.521 5.332 -9.702 1.00 63.03 H new ATOM 0 HD22 LEU A 8 -16.128 6.478 -8.398 1.00 63.03 H new ATOM 0 HD23 LEU A 8 -14.913 6.091 -9.640 1.00 63.03 H new ATOM 119 N HIS A 9 -10.450 5.656 -7.334 1.00 61.34 N ATOM 120 CA HIS A 9 -9.300 5.735 -6.440 1.00 23.40 C ATOM 121 C HIS A 9 -8.273 6.736 -6.962 1.00 11.43 C ATOM 122 O HIS A 9 -8.330 7.151 -8.119 1.00 10.21 O ATOM 123 CB HIS A 9 -8.653 4.359 -6.282 1.00 2.14 C ATOM 124 CG HIS A 9 -9.197 3.570 -5.131 1.00 10.32 C ATOM 125 ND1 HIS A 9 -10.413 3.006 -4.940 1.00 41.23 N flip ATOM 126 CD2 HIS A 9 -8.461 3.285 -4.000 1.00 41.42 C flip ATOM 127 CE1 HIS A 9 -10.389 2.396 -3.710 1.00 33.32 C flip ATOM 128 NE2 HIS A 9 -9.201 2.578 -3.164 1.00 43.32 N flip ATOM 0 H HIS A 9 -10.223 5.755 -8.323 1.00 61.34 H new ATOM 0 HA HIS A 9 -9.652 6.076 -5.466 1.00 23.40 H new ATOM 0 HB2 HIS A 9 -8.797 3.791 -7.201 1.00 2.14 H new ATOM 0 HB3 HIS A 9 -7.578 4.485 -6.150 1.00 2.14 H new ATOM 0 HD2 HIS A 9 -7.440 3.591 -3.825 1.00 41.42 H new ATOM 0 HE1 HIS A 9 -11.209 1.855 -3.262 1.00 33.32 H new ATOM 0 HE2 HIS A 9 -8.904 2.232 -2.252 1.00 43.32 H new ATOM 136 N ASP A 10 -7.337 7.120 -6.102 1.00 21.22 N ATOM 137 CA ASP A 10 -6.297 8.071 -6.476 1.00 11.11 C ATOM 138 C ASP A 10 -5.370 7.475 -7.530 1.00 23.51 C ATOM 139 O ASP A 10 -4.669 6.496 -7.274 1.00 40.04 O ATOM 140 CB ASP A 10 -5.490 8.488 -5.245 1.00 43.23 C ATOM 141 CG ASP A 10 -5.594 9.974 -4.960 1.00 63.15 C ATOM 142 OD1 ASP A 10 -5.490 10.770 -5.918 1.00 1.34 O ATOM 143 OD2 ASP A 10 -5.780 10.340 -3.781 1.00 64.55 O1- ATOM 0 H ASP A 10 -7.277 6.787 -5.140 1.00 21.22 H new ATOM 0 HA ASP A 10 -6.780 8.952 -6.899 1.00 11.11 H new ATOM 0 HB2 ASP A 10 -5.841 7.929 -4.378 1.00 43.23 H new ATOM 0 HB3 ASP A 10 -4.443 8.222 -5.393 1.00 43.23 H new ATOM 148 N CYS A 11 -5.372 8.072 -8.717 1.00 14.53 N ATOM 149 CA CYS A 11 -4.532 7.601 -9.812 1.00 71.42 C ATOM 150 C CYS A 11 -3.553 8.686 -10.252 1.00 22.31 C ATOM 151 O CYS A 11 -2.859 8.539 -11.259 1.00 13.31 O ATOM 152 CB CYS A 11 -5.398 7.169 -10.997 1.00 21.42 C ATOM 153 SG CYS A 11 -6.091 8.555 -11.955 1.00 44.44 S ATOM 0 H CYS A 11 -5.946 8.883 -8.945 1.00 14.53 H new ATOM 0 HA CYS A 11 -3.961 6.744 -9.456 1.00 71.42 H new ATOM 0 HB2 CYS A 11 -4.801 6.545 -11.661 1.00 21.42 H new ATOM 0 HB3 CYS A 11 -6.217 6.550 -10.629 1.00 21.42 H new ATOM 158 N SER A 12 -3.502 9.773 -9.490 1.00 11.31 N ATOM 159 CA SER A 12 -2.611 10.885 -9.803 1.00 72.32 C ATOM 160 C SER A 12 -1.187 10.389 -10.038 1.00 5.00 C ATOM 161 O SER A 12 -0.534 10.777 -11.008 1.00 64.15 O ATOM 162 CB SER A 12 -2.624 11.912 -8.669 1.00 3.54 C ATOM 163 OG SER A 12 -1.382 11.937 -7.988 1.00 62.32 O ATOM 0 H SER A 12 -4.067 9.908 -8.651 1.00 11.31 H new ATOM 0 HA SER A 12 -2.969 11.359 -10.717 1.00 72.32 H new ATOM 0 HB2 SER A 12 -2.841 12.901 -9.073 1.00 3.54 H new ATOM 0 HB3 SER A 12 -3.422 11.672 -7.967 1.00 3.54 H new ATOM 0 HG SER A 12 -1.416 12.603 -7.269 1.00 62.32 H new ATOM 169 N HIS A 13 -0.711 9.529 -9.144 1.00 4.34 N ATOM 170 CA HIS A 13 0.636 8.978 -9.253 1.00 2.24 C ATOM 171 C HIS A 13 0.609 7.609 -9.926 1.00 12.33 C ATOM 172 O HIS A 13 1.545 6.821 -9.787 1.00 1.15 O ATOM 173 CB HIS A 13 1.279 8.869 -7.871 1.00 32.34 C ATOM 174 CG HIS A 13 1.833 10.165 -7.364 1.00 52.22 C ATOM 175 ND1 HIS A 13 2.182 10.369 -6.045 1.00 71.50 N ATOM 176 CD2 HIS A 13 2.097 11.326 -8.006 1.00 15.22 C ATOM 177 CE1 HIS A 13 2.638 11.601 -5.898 1.00 13.24 C ATOM 178 NE2 HIS A 13 2.597 12.203 -7.073 1.00 13.43 N ATOM 0 H HIS A 13 -1.238 9.198 -8.336 1.00 4.34 H new ATOM 0 HA HIS A 13 1.230 9.654 -9.868 1.00 2.24 H new ATOM 0 HB2 HIS A 13 0.538 8.498 -7.163 1.00 32.34 H new ATOM 0 HB3 HIS A 13 2.080 8.131 -7.909 1.00 32.34 H new ATOM 0 HD2 HIS A 13 1.944 11.527 -9.056 1.00 15.22 H new ATOM 0 HE1 HIS A 13 2.985 12.040 -4.974 1.00 13.24 H new ATOM 0 HE2 HIS A 13 2.889 13.163 -7.258 1.00 13.43 H new ATOM 186 N ASP A 14 -0.468 7.332 -10.653 1.00 31.12 N ATOM 187 CA ASP A 14 -0.615 6.059 -11.346 1.00 53.21 C ATOM 188 C ASP A 14 -1.442 6.224 -12.617 1.00 3.22 C ATOM 189 O ASP A 14 -2.669 6.306 -12.565 1.00 63.53 O ATOM 190 CB ASP A 14 -1.271 5.026 -10.428 1.00 55.50 C ATOM 191 CG ASP A 14 -0.261 4.293 -9.567 1.00 14.23 C ATOM 192 OD1 ASP A 14 0.900 4.150 -10.006 1.00 73.35 O ATOM 193 OD2 ASP A 14 -0.631 3.861 -8.454 1.00 75.23 O1- ATOM 0 H ASP A 14 -1.252 7.973 -10.777 1.00 31.12 H new ATOM 0 HA ASP A 14 0.379 5.709 -11.623 1.00 53.21 H new ATOM 0 HB2 ASP A 14 -1.998 5.524 -9.786 1.00 55.50 H new ATOM 0 HB3 ASP A 14 -1.821 4.304 -11.032 1.00 55.50 H new ATOM 198 N ARG A 15 -0.761 6.275 -13.758 1.00 64.03 N ATOM 199 CA ARG A 15 -1.432 6.434 -15.042 1.00 4.32 C ATOM 200 C ARG A 15 -2.059 5.118 -15.494 1.00 4.41 C ATOM 201 O ARG A 15 -3.282 4.976 -15.517 1.00 43.02 O ATOM 202 CB ARG A 15 -0.445 6.930 -16.100 1.00 74.20 C ATOM 203 CG ARG A 15 0.353 8.148 -15.663 1.00 72.23 C ATOM 204 CD ARG A 15 1.483 8.452 -16.635 1.00 3.00 C ATOM 205 NE ARG A 15 2.592 7.512 -16.496 1.00 2.51 N ATOM 206 CZ ARG A 15 3.676 7.535 -17.262 1.00 10.11 C ATOM 207 NH1 ARG A 15 3.796 8.447 -18.218 1.00 41.30 N1+ ATOM 208 NH2 ARG A 15 4.643 6.646 -17.074 1.00 12.33 N ATOM 0 H ARG A 15 0.255 6.208 -13.819 1.00 64.03 H new ATOM 0 HA ARG A 15 -2.225 7.172 -14.920 1.00 4.32 H new ATOM 0 HB2 ARG A 15 0.245 6.123 -16.348 1.00 74.20 H new ATOM 0 HB3 ARG A 15 -0.993 7.172 -17.011 1.00 74.20 H new ATOM 0 HG2 ARG A 15 -0.309 9.011 -15.591 1.00 72.23 H new ATOM 0 HG3 ARG A 15 0.764 7.977 -14.668 1.00 72.23 H new ATOM 0 HD2 ARG A 15 1.103 8.416 -17.656 1.00 3.00 H new ATOM 0 HD3 ARG A 15 1.844 9.466 -16.465 1.00 3.00 H new ATOM 0 HE ARG A 15 2.530 6.798 -15.770 1.00 2.51 H new ATOM 0 HH11 ARG A 15 3.055 9.132 -18.365 1.00 41.30 H new ATOM 0 HH12 ARG A 15 4.630 8.463 -18.806 1.00 41.30 H new ATOM 0 HH21 ARG A 15 4.554 5.943 -16.340 1.00 12.33 H new ATOM 0 HH22 ARG A 15 5.475 6.665 -17.664 1.00 12.33 H new ATOM 222 N HIS A 16 -1.213 4.158 -15.854 1.00 60.52 N ATOM 223 CA HIS A 16 -1.683 2.853 -16.305 1.00 71.22 C ATOM 224 C HIS A 16 -1.441 1.789 -15.239 1.00 51.21 C ATOM 225 O HIS A 16 -1.305 0.606 -15.549 1.00 53.24 O ATOM 226 CB HIS A 16 -0.984 2.457 -17.606 1.00 2.14 C ATOM 227 CG HIS A 16 -1.694 2.932 -18.836 1.00 60.33 C ATOM 228 ND1 HIS A 16 -2.413 2.095 -19.661 1.00 63.05 N ATOM 229 CD2 HIS A 16 -1.792 4.169 -19.379 1.00 10.22 C ATOM 230 CE1 HIS A 16 -2.922 2.793 -20.660 1.00 13.22 C ATOM 231 NE2 HIS A 16 -2.561 4.055 -20.511 1.00 11.21 N ATOM 0 H HIS A 16 -0.198 4.259 -15.842 1.00 60.52 H new ATOM 0 HA HIS A 16 -2.756 2.924 -16.485 1.00 71.22 H new ATOM 0 HB2 HIS A 16 0.028 2.861 -17.602 1.00 2.14 H new ATOM 0 HB3 HIS A 16 -0.894 1.371 -17.645 1.00 2.14 H new ATOM 0 HD2 HIS A 16 -1.348 5.075 -18.994 1.00 10.22 H new ATOM 0 HE1 HIS A 16 -3.529 2.399 -21.462 1.00 13.22 H new ATOM 0 HE2 HIS A 16 -2.813 4.821 -21.136 1.00 11.21 H new ATOM 239 N SER A 17 -1.388 2.219 -13.983 1.00 52.33 N ATOM 240 CA SER A 17 -1.156 1.303 -12.871 1.00 12.24 C ATOM 241 C SER A 17 -2.478 0.780 -12.315 1.00 10.50 C ATOM 242 O SER A 17 -2.501 -0.164 -11.524 1.00 72.04 O ATOM 243 CB SER A 17 -0.366 2.002 -11.763 1.00 1.43 C ATOM 244 OG SER A 17 0.485 3.003 -12.297 1.00 40.44 O ATOM 0 H SER A 17 -1.502 3.195 -13.709 1.00 52.33 H new ATOM 0 HA SER A 17 -0.577 0.458 -13.243 1.00 12.24 H new ATOM 0 HB2 SER A 17 -1.056 2.450 -11.048 1.00 1.43 H new ATOM 0 HB3 SER A 17 0.228 1.269 -11.217 1.00 1.43 H new ATOM 0 HG SER A 17 0.995 3.420 -11.571 1.00 40.44 H new ATOM 250 N CYS A 18 -3.576 1.399 -12.735 1.00 11.54 N ATOM 251 CA CYS A 18 -4.901 0.997 -12.281 1.00 21.42 C ATOM 252 C CYS A 18 -5.110 -0.502 -12.468 1.00 75.02 C ATOM 253 O CYS A 18 -4.455 -1.132 -13.299 1.00 62.43 O ATOM 254 CB CYS A 18 -5.980 1.772 -13.041 1.00 4.54 C ATOM 255 SG CYS A 18 -6.430 3.364 -12.277 1.00 3.52 S ATOM 0 H CYS A 18 -3.574 2.181 -13.389 1.00 11.54 H new ATOM 0 HA CYS A 18 -4.978 1.226 -11.218 1.00 21.42 H new ATOM 0 HB2 CYS A 18 -5.633 1.955 -14.058 1.00 4.54 H new ATOM 0 HB3 CYS A 18 -6.873 1.152 -13.116 1.00 4.54 H new ATOM 260 N CYS A 19 -6.026 -1.069 -11.691 1.00 14.01 N ATOM 261 CA CYS A 19 -6.322 -2.495 -11.769 1.00 14.12 C ATOM 262 C CYS A 19 -6.998 -2.837 -13.094 1.00 4.11 C ATOM 263 O CYS A 19 -7.686 -2.005 -13.685 1.00 63.21 O ATOM 264 CB CYS A 19 -7.218 -2.916 -10.603 1.00 64.14 C ATOM 265 SG CYS A 19 -6.685 -2.270 -8.985 1.00 44.12 S ATOM 0 H CYS A 19 -6.577 -0.562 -10.999 1.00 14.01 H new ATOM 0 HA CYS A 19 -5.380 -3.041 -11.709 1.00 14.12 H new ATOM 0 HB2 CYS A 19 -8.235 -2.578 -10.800 1.00 64.14 H new ATOM 0 HB3 CYS A 19 -7.247 -4.005 -10.556 1.00 64.14 H new ATOM 270 N ARG A 20 -6.797 -4.067 -13.554 1.00 63.15 N ATOM 271 CA ARG A 20 -7.386 -4.521 -14.808 1.00 50.20 C ATOM 272 C ARG A 20 -8.844 -4.920 -14.611 1.00 71.41 C ATOM 273 O ARG A 20 -9.245 -5.331 -13.522 1.00 52.45 O ATOM 274 CB ARG A 20 -6.594 -5.703 -15.370 1.00 51.04 C ATOM 275 CG ARG A 20 -7.114 -6.203 -16.707 1.00 31.45 C ATOM 276 CD ARG A 20 -5.976 -6.590 -17.639 1.00 23.13 C ATOM 277 NE ARG A 20 -6.401 -6.632 -19.035 1.00 3.25 N ATOM 278 CZ ARG A 20 -5.743 -7.289 -19.984 1.00 61.34 C ATOM 279 NH1 ARG A 20 -4.635 -7.954 -19.688 1.00 2.35 N1+ ATOM 280 NH2 ARG A 20 -6.193 -7.280 -21.233 1.00 71.55 N ATOM 0 H ARG A 20 -6.230 -4.768 -13.077 1.00 63.15 H new ATOM 0 HA ARG A 20 -7.346 -3.695 -15.518 1.00 50.20 H new ATOM 0 HB2 ARG A 20 -5.550 -5.410 -15.482 1.00 51.04 H new ATOM 0 HB3 ARG A 20 -6.619 -6.522 -14.651 1.00 51.04 H new ATOM 0 HG2 ARG A 20 -7.763 -7.064 -16.547 1.00 31.45 H new ATOM 0 HG3 ARG A 20 -7.721 -5.428 -17.175 1.00 31.45 H new ATOM 0 HD2 ARG A 20 -5.160 -5.876 -17.530 1.00 23.13 H new ATOM 0 HD3 ARG A 20 -5.586 -7.566 -17.349 1.00 23.13 H new ATOM 0 HE ARG A 20 -7.249 -6.130 -19.296 1.00 3.25 H new ATOM 0 HH11 ARG A 20 -4.286 -7.962 -18.730 1.00 2.35 H new ATOM 0 HH12 ARG A 20 -4.132 -8.458 -20.419 1.00 2.35 H new ATOM 0 HH21 ARG A 20 -7.044 -6.768 -21.465 1.00 71.55 H new ATOM 0 HH22 ARG A 20 -5.687 -7.785 -21.961 1.00 71.55 H new ATOM 294 N GLY A 21 -9.636 -4.796 -15.671 1.00 41.01 N ATOM 295 CA GLY A 21 -11.042 -5.147 -15.594 1.00 33.54 C ATOM 296 C GLY A 21 -11.330 -6.519 -16.171 1.00 54.45 C ATOM 297 O GLY A 21 -10.408 -7.269 -16.496 1.00 2.41 O ATOM 0 H GLY A 21 -9.329 -4.458 -16.583 1.00 41.01 H new ATOM 0 HA2 GLY A 21 -11.364 -5.119 -14.553 1.00 33.54 H new ATOM 0 HA3 GLY A 21 -11.629 -4.401 -16.129 1.00 33.54 H new ATOM 301 N ASP A 22 -12.610 -6.849 -16.298 1.00 31.42 N ATOM 302 CA ASP A 22 -13.017 -8.141 -16.838 1.00 23.42 C ATOM 303 C ASP A 22 -12.796 -8.192 -18.347 1.00 70.11 C ATOM 304 O ASP A 22 -12.448 -9.237 -18.897 1.00 13.32 O ATOM 305 CB ASP A 22 -14.487 -8.412 -16.516 1.00 13.43 C ATOM 306 CG ASP A 22 -14.772 -9.887 -16.310 1.00 20.31 C ATOM 307 OD1 ASP A 22 -13.941 -10.717 -16.735 1.00 73.41 O1- ATOM 308 OD2 ASP A 22 -15.826 -10.211 -15.724 1.00 24.30 O ATOM 0 H ASP A 22 -13.384 -6.240 -16.034 1.00 31.42 H new ATOM 0 HA ASP A 22 -12.403 -8.912 -16.372 1.00 23.42 H new ATOM 0 HB2 ASP A 22 -14.767 -7.862 -15.617 1.00 13.43 H new ATOM 0 HB3 ASP A 22 -15.109 -8.034 -17.327 1.00 13.43 H new ATOM 313 N MET A 23 -13.000 -7.058 -19.009 1.00 4.40 N ATOM 314 CA MET A 23 -12.822 -6.974 -20.453 1.00 32.14 C ATOM 315 C MET A 23 -11.518 -6.263 -20.801 1.00 54.14 C ATOM 316 O MET A 23 -10.711 -6.771 -21.580 1.00 73.11 O ATOM 317 CB MET A 23 -14.002 -6.241 -21.092 1.00 54.31 C ATOM 318 CG MET A 23 -15.351 -6.861 -20.767 1.00 64.25 C ATOM 319 SD MET A 23 -16.621 -5.625 -20.429 1.00 32.43 S ATOM 320 CE MET A 23 -17.348 -6.290 -18.933 1.00 53.13 C ATOM 0 H MET A 23 -13.289 -6.185 -18.568 1.00 4.40 H new ATOM 0 HA MET A 23 -12.777 -7.989 -20.847 1.00 32.14 H new ATOM 0 HB2 MET A 23 -13.998 -5.203 -20.758 1.00 54.31 H new ATOM 0 HB3 MET A 23 -13.868 -6.228 -22.174 1.00 54.31 H new ATOM 0 HG2 MET A 23 -15.670 -7.485 -21.602 1.00 64.25 H new ATOM 0 HG3 MET A 23 -15.247 -7.515 -19.901 1.00 64.25 H new ATOM 0 HE1 MET A 23 -18.152 -5.635 -18.597 1.00 53.13 H new ATOM 0 HE2 MET A 23 -17.749 -7.284 -19.134 1.00 53.13 H new ATOM 0 HE3 MET A 23 -16.586 -6.356 -18.156 1.00 53.13 H new ATOM 330 N PHE A 24 -11.319 -5.086 -20.219 1.00 73.42 N ATOM 331 CA PHE A 24 -10.113 -4.303 -20.468 1.00 60.33 C ATOM 332 C PHE A 24 -9.693 -3.538 -19.217 1.00 14.43 C ATOM 333 O PHE A 24 -10.413 -3.514 -18.219 1.00 5.13 O ATOM 334 CB PHE A 24 -10.342 -3.328 -21.625 1.00 63.35 C ATOM 335 CG PHE A 24 -11.023 -3.952 -22.809 1.00 55.20 C ATOM 336 CD1 PHE A 24 -12.406 -3.994 -22.887 1.00 62.11 C ATOM 337 CD2 PHE A 24 -10.281 -4.495 -23.845 1.00 75.10 C ATOM 338 CE1 PHE A 24 -13.035 -4.568 -23.976 1.00 2.04 C ATOM 339 CE2 PHE A 24 -10.904 -5.071 -24.936 1.00 74.42 C ATOM 340 CZ PHE A 24 -12.283 -5.106 -25.002 1.00 20.41 C ATOM 0 H PHE A 24 -11.977 -4.652 -19.571 1.00 73.42 H new ATOM 0 HA PHE A 24 -9.312 -4.992 -20.736 1.00 60.33 H new ATOM 0 HB2 PHE A 24 -10.943 -2.490 -21.270 1.00 63.35 H new ATOM 0 HB3 PHE A 24 -9.382 -2.920 -21.941 1.00 63.35 H new ATOM 0 HD1 PHE A 24 -12.999 -3.574 -22.088 1.00 62.11 H new ATOM 0 HD2 PHE A 24 -9.202 -4.468 -23.800 1.00 75.10 H new ATOM 0 HE1 PHE A 24 -14.114 -4.596 -24.024 1.00 2.04 H new ATOM 0 HE2 PHE A 24 -10.313 -5.493 -25.736 1.00 74.42 H new ATOM 0 HZ PHE A 24 -12.773 -5.553 -25.854 1.00 20.41 H new ATOM 350 N LYS A 25 -8.522 -2.913 -19.279 1.00 74.21 N ATOM 351 CA LYS A 25 -8.004 -2.145 -18.153 1.00 65.24 C ATOM 352 C LYS A 25 -8.718 -0.801 -18.037 1.00 1.04 C ATOM 353 O LYS A 25 -9.307 -0.315 -19.002 1.00 73.41 O ATOM 354 CB LYS A 25 -6.499 -1.923 -18.310 1.00 31.12 C ATOM 355 CG LYS A 25 -5.748 -1.882 -16.990 1.00 52.44 C ATOM 356 CD LYS A 25 -4.751 -0.737 -16.950 1.00 73.13 C ATOM 357 CE LYS A 25 -3.404 -1.150 -17.523 1.00 24.02 C ATOM 358 NZ LYS A 25 -3.473 -1.383 -18.992 1.00 44.14 N1+ ATOM 0 H LYS A 25 -7.914 -2.923 -20.098 1.00 74.21 H new ATOM 0 HA LYS A 25 -8.188 -2.714 -17.242 1.00 65.24 H new ATOM 0 HB2 LYS A 25 -6.086 -2.719 -18.929 1.00 31.12 H new ATOM 0 HB3 LYS A 25 -6.332 -0.987 -18.842 1.00 31.12 H new ATOM 0 HG2 LYS A 25 -6.458 -1.776 -16.170 1.00 52.44 H new ATOM 0 HG3 LYS A 25 -5.225 -2.826 -16.839 1.00 52.44 H new ATOM 0 HD2 LYS A 25 -5.144 0.109 -17.515 1.00 73.13 H new ATOM 0 HD3 LYS A 25 -4.622 -0.401 -15.921 1.00 73.13 H new ATOM 0 HE2 LYS A 25 -2.667 -0.375 -17.313 1.00 24.02 H new ATOM 0 HE3 LYS A 25 -3.062 -2.058 -17.027 1.00 24.02 H new ATOM 0 HZ1 LYS A 25 -2.510 -1.428 -19.382 1.00 44.14 H new ATOM 0 HZ2 LYS A 25 -3.964 -2.280 -19.178 1.00 44.14 H new ATOM 0 HZ3 LYS A 25 -3.993 -0.603 -19.443 1.00 44.14 H new ATOM 372 N TYR A 26 -8.660 -0.207 -16.850 1.00 61.11 N ATOM 373 CA TYR A 26 -9.301 1.080 -16.607 1.00 1.42 C ATOM 374 C TYR A 26 -8.392 2.230 -17.030 1.00 20.54 C ATOM 375 O TYR A 26 -7.204 2.036 -17.287 1.00 22.54 O ATOM 376 CB TYR A 26 -9.666 1.221 -15.129 1.00 34.15 C ATOM 377 CG TYR A 26 -10.661 0.186 -14.650 1.00 3.15 C ATOM 378 CD1 TYR A 26 -11.810 -0.090 -15.379 1.00 32.24 C ATOM 379 CD2 TYR A 26 -10.451 -0.513 -13.468 1.00 74.21 C ATOM 380 CE1 TYR A 26 -12.723 -1.033 -14.945 1.00 53.20 C ATOM 381 CE2 TYR A 26 -11.356 -1.459 -13.027 1.00 54.22 C ATOM 382 CZ TYR A 26 -12.490 -1.715 -13.769 1.00 53.14 C ATOM 383 OH TYR A 26 -13.394 -2.655 -13.332 1.00 70.51 O ATOM 0 H TYR A 26 -8.176 -0.596 -16.041 1.00 61.11 H new ATOM 0 HA TYR A 26 -10.212 1.122 -17.205 1.00 1.42 H new ATOM 0 HB2 TYR A 26 -8.758 1.145 -14.530 1.00 34.15 H new ATOM 0 HB3 TYR A 26 -10.078 2.216 -14.958 1.00 34.15 H new ATOM 0 HD1 TYR A 26 -11.994 0.441 -16.301 1.00 32.24 H new ATOM 0 HD2 TYR A 26 -9.565 -0.313 -12.884 1.00 74.21 H new ATOM 0 HE1 TYR A 26 -13.613 -1.234 -15.523 1.00 53.20 H new ATOM 0 HE2 TYR A 26 -11.177 -1.995 -12.107 1.00 54.22 H new ATOM 0 HH TYR A 26 -13.080 -3.044 -12.489 1.00 70.51 H new ATOM 393 N VAL A 27 -8.960 3.430 -17.099 1.00 52.44 N ATOM 394 CA VAL A 27 -8.203 4.613 -17.488 1.00 21.04 C ATOM 395 C VAL A 27 -8.152 5.631 -16.354 1.00 24.33 C ATOM 396 O VAL A 27 -9.077 5.722 -15.546 1.00 74.24 O ATOM 397 CB VAL A 27 -8.806 5.280 -18.737 1.00 75.02 C ATOM 398 CG1 VAL A 27 -10.316 5.403 -18.599 1.00 50.45 C ATOM 399 CG2 VAL A 27 -8.172 6.643 -18.973 1.00 42.13 C ATOM 0 H VAL A 27 -9.942 3.608 -16.890 1.00 52.44 H new ATOM 0 HA VAL A 27 -7.191 4.279 -17.718 1.00 21.04 H new ATOM 0 HB VAL A 27 -8.593 4.651 -19.602 1.00 75.02 H new ATOM 0 HG11 VAL A 27 -10.725 5.877 -19.491 1.00 50.45 H new ATOM 0 HG12 VAL A 27 -10.753 4.411 -18.482 1.00 50.45 H new ATOM 0 HG13 VAL A 27 -10.553 6.009 -17.725 1.00 50.45 H new ATOM 0 HG21 VAL A 27 -8.611 7.100 -19.860 1.00 42.13 H new ATOM 0 HG22 VAL A 27 -8.352 7.283 -18.109 1.00 42.13 H new ATOM 0 HG23 VAL A 27 -7.098 6.524 -19.119 1.00 42.13 H new ATOM 409 N CYS A 28 -7.067 6.396 -16.301 1.00 13.32 N ATOM 410 CA CYS A 28 -6.896 7.409 -15.266 1.00 0.02 C ATOM 411 C CYS A 28 -7.291 8.789 -15.785 1.00 40.22 C ATOM 412 O CYS A 28 -6.719 9.286 -16.755 1.00 61.11 O ATOM 413 CB CYS A 28 -5.445 7.431 -14.780 1.00 0.43 C ATOM 414 SG CYS A 28 -5.064 8.798 -13.638 1.00 72.13 S ATOM 0 H CYS A 28 -6.293 6.334 -16.962 1.00 13.32 H new ATOM 0 HA CYS A 28 -7.548 7.154 -14.431 1.00 0.02 H new ATOM 0 HB2 CYS A 28 -5.225 6.486 -14.284 1.00 0.43 H new ATOM 0 HB3 CYS A 28 -4.785 7.499 -15.644 1.00 0.43 H new ATOM 419 N ASP A 29 -8.271 9.402 -15.132 1.00 0.02 N ATOM 420 CA ASP A 29 -8.743 10.724 -15.526 1.00 72.44 C ATOM 421 C ASP A 29 -8.174 11.800 -14.606 1.00 32.45 C ATOM 422 O ASP A 29 -7.804 11.524 -13.464 1.00 75.21 O ATOM 423 CB ASP A 29 -10.271 10.773 -15.503 1.00 12.13 C ATOM 424 CG ASP A 29 -10.886 10.272 -16.795 1.00 23.12 C ATOM 425 OD1 ASP A 29 -10.509 9.170 -17.244 1.00 61.51 O1- ATOM 426 OD2 ASP A 29 -11.746 10.983 -17.356 1.00 13.24 O ATOM 0 H ASP A 29 -8.755 9.005 -14.327 1.00 0.02 H new ATOM 0 HA ASP A 29 -8.397 10.918 -16.541 1.00 72.44 H new ATOM 0 HB2 ASP A 29 -10.638 10.171 -14.672 1.00 12.13 H new ATOM 0 HB3 ASP A 29 -10.596 11.798 -15.323 1.00 12.13 H new ATOM 431 N CYS A 30 -8.105 13.028 -15.111 1.00 30.34 N ATOM 432 CA CYS A 30 -7.580 14.145 -14.337 1.00 24.44 C ATOM 433 C CYS A 30 -8.456 15.383 -14.504 1.00 71.32 C ATOM 434 O CYS A 30 -8.871 15.717 -15.614 1.00 53.31 O ATOM 435 CB CYS A 30 -6.146 14.460 -14.766 1.00 44.11 C ATOM 436 SG CYS A 30 -4.907 13.274 -14.149 1.00 33.41 S ATOM 0 H CYS A 30 -8.407 13.274 -16.054 1.00 30.34 H new ATOM 0 HA CYS A 30 -7.583 13.859 -13.285 1.00 24.44 H new ATOM 0 HB2 CYS A 30 -6.101 14.483 -15.855 1.00 44.11 H new ATOM 0 HB3 CYS A 30 -5.884 15.458 -14.415 1.00 44.11 H new ATOM 441 N PHE A 31 -8.734 16.059 -13.395 1.00 35.24 N ATOM 442 CA PHE A 31 -9.561 17.260 -13.418 1.00 12.44 C ATOM 443 C PHE A 31 -9.090 18.265 -12.372 1.00 74.22 C ATOM 444 O PHE A 31 -8.083 18.049 -11.697 1.00 31.22 O ATOM 445 CB PHE A 31 -11.027 16.900 -13.172 1.00 53.31 C ATOM 446 CG PHE A 31 -11.683 16.219 -14.341 1.00 61.00 C ATOM 447 CD1 PHE A 31 -11.556 14.852 -14.523 1.00 61.44 C ATOM 448 CD2 PHE A 31 -12.425 16.948 -15.255 1.00 1.34 C ATOM 449 CE1 PHE A 31 -12.157 14.224 -15.598 1.00 23.24 C ATOM 450 CE2 PHE A 31 -13.028 16.325 -16.333 1.00 32.13 C ATOM 451 CZ PHE A 31 -12.894 14.961 -16.503 1.00 35.33 C ATOM 0 H PHE A 31 -8.399 15.796 -12.468 1.00 35.24 H new ATOM 0 HA PHE A 31 -9.467 17.717 -14.403 1.00 12.44 H new ATOM 0 HB2 PHE A 31 -11.091 16.249 -12.300 1.00 53.31 H new ATOM 0 HB3 PHE A 31 -11.581 17.808 -12.934 1.00 53.31 H new ATOM 0 HD1 PHE A 31 -10.981 14.270 -13.818 1.00 61.44 H new ATOM 0 HD2 PHE A 31 -12.534 18.015 -15.125 1.00 1.34 H new ATOM 0 HE1 PHE A 31 -12.050 13.157 -15.730 1.00 23.24 H new ATOM 0 HE2 PHE A 31 -13.603 16.904 -17.040 1.00 32.13 H new ATOM 0 HZ PHE A 31 -13.365 14.472 -17.343 1.00 35.33 H new ATOM 461 N TYR A 32 -9.825 19.365 -12.244 1.00 54.30 N ATOM 462 CA TYR A 32 -9.482 20.406 -11.282 1.00 4.32 C ATOM 463 C TYR A 32 -10.739 21.031 -10.684 1.00 33.41 C ATOM 464 O TYR A 32 -11.805 21.052 -11.299 1.00 61.03 O ATOM 465 CB TYR A 32 -8.630 21.486 -11.951 1.00 64.20 C ATOM 466 CG TYR A 32 -7.733 20.958 -13.047 1.00 33.33 C ATOM 467 CD1 TYR A 32 -8.198 20.826 -14.349 1.00 11.11 C ATOM 468 CD2 TYR A 32 -6.420 20.589 -12.780 1.00 34.33 C ATOM 469 CE1 TYR A 32 -7.383 20.343 -15.354 1.00 64.03 C ATOM 470 CE2 TYR A 32 -5.596 20.106 -13.779 1.00 71.32 C ATOM 471 CZ TYR A 32 -6.082 19.984 -15.063 1.00 3.23 C ATOM 472 OH TYR A 32 -5.265 19.502 -16.061 1.00 41.40 O ATOM 0 H TYR A 32 -10.662 19.558 -12.794 1.00 54.30 H new ATOM 0 HA TYR A 32 -8.909 19.947 -10.477 1.00 4.32 H new ATOM 0 HB2 TYR A 32 -9.287 22.249 -12.367 1.00 64.20 H new ATOM 0 HB3 TYR A 32 -8.016 21.973 -11.194 1.00 64.20 H new ATOM 0 HD1 TYR A 32 -9.215 21.106 -14.580 1.00 11.11 H new ATOM 0 HD2 TYR A 32 -6.037 20.681 -11.774 1.00 34.33 H new ATOM 0 HE1 TYR A 32 -7.761 20.247 -16.361 1.00 64.03 H new ATOM 0 HE2 TYR A 32 -4.577 19.826 -13.555 1.00 71.32 H new ATOM 0 HH TYR A 32 -4.381 19.297 -15.690 1.00 41.40 H new ATOM 482 N PRO A 33 -10.611 21.554 -9.456 1.00 12.43 N ATOM 483 CA PRO A 33 -11.725 22.191 -8.747 1.00 62.13 C ATOM 484 C PRO A 33 -12.129 23.519 -9.378 1.00 41.52 C ATOM 485 O PRO A 33 -11.829 24.586 -8.844 1.00 21.12 O ATOM 486 CB PRO A 33 -11.167 22.415 -7.340 1.00 52.53 C ATOM 487 CG PRO A 33 -9.692 22.490 -7.524 1.00 2.51 C ATOM 488 CD PRO A 33 -9.369 21.565 -8.664 1.00 60.44 C ATOM 0 HA PRO A 33 -12.627 21.579 -8.770 1.00 62.13 H new ATOM 0 HB2 PRO A 33 -11.558 23.333 -6.901 1.00 52.53 H new ATOM 0 HB3 PRO A 33 -11.441 21.599 -6.671 1.00 52.53 H new ATOM 0 HG2 PRO A 33 -9.378 23.510 -7.748 1.00 2.51 H new ATOM 0 HG3 PRO A 33 -9.170 22.188 -6.616 1.00 2.51 H new ATOM 0 HD2 PRO A 33 -8.523 21.927 -9.248 1.00 60.44 H new ATOM 0 HD3 PRO A 33 -9.109 20.567 -8.311 1.00 60.44 H new ATOM 496 N GLU A 34 -12.812 23.446 -10.515 1.00 62.33 N ATOM 497 CA GLU A 34 -13.257 24.643 -11.218 1.00 54.52 C ATOM 498 C GLU A 34 -12.070 25.525 -11.596 1.00 40.43 C ATOM 499 O GLU A 34 -12.216 26.730 -11.792 1.00 3.14 O ATOM 500 CB GLU A 34 -14.238 25.434 -10.352 1.00 1.04 C ATOM 501 CG GLU A 34 -15.520 24.679 -10.038 1.00 10.22 C ATOM 502 CD GLU A 34 -16.744 25.574 -10.059 1.00 3.51 C ATOM 503 OE1 GLU A 34 -16.695 26.659 -9.444 1.00 41.44 O1- ATOM 504 OE2 GLU A 34 -17.750 25.187 -10.688 1.00 34.24 O ATOM 0 H GLU A 34 -13.070 22.570 -10.970 1.00 62.33 H new ATOM 0 HA GLU A 34 -13.761 24.330 -12.132 1.00 54.52 H new ATOM 0 HB2 GLU A 34 -13.747 25.704 -9.417 1.00 1.04 H new ATOM 0 HB3 GLU A 34 -14.490 26.365 -10.861 1.00 1.04 H new ATOM 0 HG2 GLU A 34 -15.650 23.875 -10.762 1.00 10.22 H new ATOM 0 HG3 GLU A 34 -15.432 24.213 -9.056 1.00 10.22 H new ATOM 511 N GLY A 35 -10.894 24.913 -11.695 1.00 63.15 N ATOM 512 CA GLY A 35 -9.698 25.656 -12.047 1.00 63.23 C ATOM 513 C GLY A 35 -8.433 24.840 -11.868 1.00 34.44 C ATOM 514 O GLY A 35 -8.237 24.209 -10.831 1.00 12.21 O ATOM 0 H GLY A 35 -10.748 23.916 -11.538 1.00 63.15 H new ATOM 0 HA2 GLY A 35 -9.771 25.985 -13.084 1.00 63.23 H new ATOM 0 HA3 GLY A 35 -9.638 26.554 -11.431 1.00 63.23 H new ATOM 518 N GLU A 36 -7.574 24.852 -12.883 1.00 31.22 N ATOM 519 CA GLU A 36 -6.324 24.105 -12.833 1.00 34.52 C ATOM 520 C GLU A 36 -5.177 24.995 -12.366 1.00 11.51 C ATOM 521 O GLU A 36 -4.019 24.771 -12.720 1.00 41.32 O ATOM 522 CB GLU A 36 -6.001 23.516 -14.208 1.00 24.12 C ATOM 523 CG GLU A 36 -5.503 24.546 -15.208 1.00 41.44 C ATOM 524 CD GLU A 36 -5.780 24.144 -16.644 1.00 12.33 C ATOM 525 OE1 GLU A 36 -6.035 22.945 -16.887 1.00 12.22 O ATOM 526 OE2 GLU A 36 -5.741 25.028 -17.526 1.00 64.20 O1- ATOM 0 H GLU A 36 -7.722 25.371 -13.749 1.00 31.22 H new ATOM 0 HA GLU A 36 -6.444 23.292 -12.117 1.00 34.52 H new ATOM 0 HB2 GLU A 36 -5.246 22.739 -14.093 1.00 24.12 H new ATOM 0 HB3 GLU A 36 -6.894 23.036 -14.608 1.00 24.12 H new ATOM 0 HG2 GLU A 36 -5.979 25.505 -15.004 1.00 41.44 H new ATOM 0 HG3 GLU A 36 -4.431 24.688 -15.074 1.00 41.44 H new ATOM 533 N ASP A 37 -5.506 26.004 -11.568 1.00 14.25 N ATOM 534 CA ASP A 37 -4.503 26.929 -11.051 1.00 33.44 C ATOM 535 C ASP A 37 -4.308 26.735 -9.550 1.00 61.22 C ATOM 536 O ASP A 37 -3.897 27.655 -8.843 1.00 44.45 O ATOM 537 CB ASP A 37 -4.912 28.373 -11.342 1.00 73.21 C ATOM 538 CG ASP A 37 -3.756 29.343 -11.198 1.00 34.43 C ATOM 539 OD1 ASP A 37 -2.595 28.885 -11.200 1.00 22.00 O ATOM 540 OD2 ASP A 37 -4.013 30.559 -11.081 1.00 32.31 O1- ATOM 0 H ASP A 37 -6.459 26.203 -11.265 1.00 14.25 H new ATOM 0 HA ASP A 37 -3.558 26.719 -11.552 1.00 33.44 H new ATOM 0 HB2 ASP A 37 -5.312 28.437 -12.354 1.00 73.21 H new ATOM 0 HB3 ASP A 37 -5.713 28.664 -10.663 1.00 73.21 H new ATOM 545 N LYS A 38 -4.607 25.532 -9.070 1.00 22.12 N ATOM 546 CA LYS A 38 -4.464 25.216 -7.654 1.00 51.15 C ATOM 547 C LYS A 38 -3.893 23.814 -7.464 1.00 70.31 C ATOM 548 O LYS A 38 -2.809 23.645 -6.905 1.00 2.13 O ATOM 549 CB LYS A 38 -5.818 25.327 -6.948 1.00 64.50 C ATOM 550 CG LYS A 38 -7.003 25.043 -7.854 1.00 2.00 C ATOM 551 CD LYS A 38 -7.592 26.324 -8.419 1.00 1.03 C ATOM 552 CE LYS A 38 -9.058 26.476 -8.042 1.00 54.42 C ATOM 553 NZ LYS A 38 -9.230 27.271 -6.794 1.00 21.14 N1+ ATOM 0 H LYS A 38 -4.950 24.760 -9.642 1.00 22.12 H new ATOM 0 HA LYS A 38 -3.771 25.933 -7.215 1.00 51.15 H new ATOM 0 HB2 LYS A 38 -5.838 24.632 -6.109 1.00 64.50 H new ATOM 0 HB3 LYS A 38 -5.921 26.330 -6.534 1.00 64.50 H new ATOM 0 HG2 LYS A 38 -6.690 24.394 -8.672 1.00 2.00 H new ATOM 0 HG3 LYS A 38 -7.769 24.505 -7.295 1.00 2.00 H new ATOM 0 HD2 LYS A 38 -7.029 27.180 -8.047 1.00 1.03 H new ATOM 0 HD3 LYS A 38 -7.492 26.324 -9.504 1.00 1.03 H new ATOM 0 HE2 LYS A 38 -9.595 26.960 -8.858 1.00 54.42 H new ATOM 0 HE3 LYS A 38 -9.503 25.490 -7.909 1.00 54.42 H new ATOM 0 HZ1 LYS A 38 -10.243 27.352 -6.571 1.00 21.14 H new ATOM 0 HZ2 LYS A 38 -8.739 26.796 -6.010 1.00 21.14 H new ATOM 0 HZ3 LYS A 38 -8.828 28.221 -6.929 1.00 21.14 H new ATOM 567 N THR A 39 -4.628 22.812 -7.934 1.00 72.44 N ATOM 568 CA THR A 39 -4.195 21.425 -7.816 1.00 64.31 C ATOM 569 C THR A 39 -4.946 20.530 -8.794 1.00 44.10 C ATOM 570 O THR A 39 -6.103 20.788 -9.122 1.00 21.43 O ATOM 571 CB THR A 39 -4.400 20.892 -6.386 1.00 12.11 C ATOM 572 OG1 THR A 39 -4.047 21.900 -5.432 1.00 0.23 O ATOM 573 CG2 THR A 39 -3.563 19.644 -6.148 1.00 25.41 C ATOM 0 H THR A 39 -5.527 22.935 -8.400 1.00 72.44 H new ATOM 0 HA THR A 39 -3.131 21.404 -8.053 1.00 64.31 H new ATOM 0 HB THR A 39 -5.452 20.632 -6.266 1.00 12.11 H new ATOM 0 HG1 THR A 39 -3.284 22.415 -5.767 1.00 0.23 H new ATOM 0 HG21 THR A 39 -3.725 19.286 -5.131 1.00 25.41 H new ATOM 0 HG22 THR A 39 -3.856 18.869 -6.856 1.00 25.41 H new ATOM 0 HG23 THR A 39 -2.508 19.882 -6.286 1.00 25.41 H new ATOM 581 N GLU A 40 -4.280 19.474 -9.255 1.00 34.33 N ATOM 582 CA GLU A 40 -4.887 18.540 -10.195 1.00 53.02 C ATOM 583 C GLU A 40 -5.374 17.284 -9.478 1.00 1.15 C ATOM 584 O GLU A 40 -4.595 16.586 -8.829 1.00 21.40 O ATOM 585 CB GLU A 40 -3.886 18.161 -11.289 1.00 75.52 C ATOM 586 CG GLU A 40 -2.530 17.737 -10.752 1.00 31.14 C ATOM 587 CD GLU A 40 -1.609 17.215 -11.837 1.00 11.43 C ATOM 588 OE1 GLU A 40 -2.053 16.360 -12.631 1.00 75.02 O ATOM 589 OE2 GLU A 40 -0.444 17.664 -11.893 1.00 4.51 O1- ATOM 0 H GLU A 40 -3.321 19.245 -8.992 1.00 34.33 H new ATOM 0 HA GLU A 40 -5.746 19.031 -10.652 1.00 53.02 H new ATOM 0 HB2 GLU A 40 -4.302 17.348 -11.885 1.00 75.52 H new ATOM 0 HB3 GLU A 40 -3.753 19.011 -11.958 1.00 75.52 H new ATOM 0 HG2 GLU A 40 -2.058 18.586 -10.258 1.00 31.14 H new ATOM 0 HG3 GLU A 40 -2.669 16.964 -9.996 1.00 31.14 H new ATOM 596 N VAL A 41 -6.667 17.005 -9.598 1.00 25.11 N ATOM 597 CA VAL A 41 -7.260 15.834 -8.962 1.00 63.31 C ATOM 598 C VAL A 41 -7.560 14.745 -9.987 1.00 10.40 C ATOM 599 O VAL A 41 -8.414 14.917 -10.857 1.00 73.10 O ATOM 600 CB VAL A 41 -8.558 16.196 -8.217 1.00 34.23 C ATOM 601 CG1 VAL A 41 -9.015 15.034 -7.347 1.00 10.52 C ATOM 602 CG2 VAL A 41 -8.361 17.453 -7.384 1.00 51.50 C ATOM 0 H VAL A 41 -7.325 17.574 -10.130 1.00 25.11 H new ATOM 0 HA VAL A 41 -6.531 15.461 -8.243 1.00 63.31 H new ATOM 0 HB VAL A 41 -9.337 16.395 -8.953 1.00 34.23 H new ATOM 0 HG11 VAL A 41 -9.934 15.307 -6.828 1.00 10.52 H new ATOM 0 HG12 VAL A 41 -9.198 14.161 -7.973 1.00 10.52 H new ATOM 0 HG13 VAL A 41 -8.241 14.800 -6.616 1.00 10.52 H new ATOM 0 HG21 VAL A 41 -9.288 17.694 -6.864 1.00 51.50 H new ATOM 0 HG22 VAL A 41 -7.569 17.285 -6.654 1.00 51.50 H new ATOM 0 HG23 VAL A 41 -8.084 18.282 -8.036 1.00 51.50 H new ATOM 612 N CYS A 42 -6.855 13.625 -9.876 1.00 63.11 N ATOM 613 CA CYS A 42 -7.045 12.507 -10.792 1.00 33.11 C ATOM 614 C CYS A 42 -7.694 11.324 -10.078 1.00 24.30 C ATOM 615 O CYS A 42 -7.508 11.133 -8.877 1.00 41.24 O ATOM 616 CB CYS A 42 -5.706 12.081 -11.396 1.00 13.43 C ATOM 617 SG CYS A 42 -4.773 13.441 -12.169 1.00 71.02 S ATOM 0 H CYS A 42 -6.146 13.467 -9.160 1.00 63.11 H new ATOM 0 HA CYS A 42 -7.708 12.834 -11.593 1.00 33.11 H new ATOM 0 HB2 CYS A 42 -5.093 11.633 -10.614 1.00 13.43 H new ATOM 0 HB3 CYS A 42 -5.886 11.308 -12.143 1.00 13.43 H new ATOM 622 N SER A 43 -8.454 10.532 -10.828 1.00 33.21 N ATOM 623 CA SER A 43 -9.132 9.369 -10.267 1.00 3.32 C ATOM 624 C SER A 43 -9.296 8.276 -11.318 1.00 44.25 C ATOM 625 O SER A 43 -9.405 8.558 -12.513 1.00 64.35 O ATOM 626 CB SER A 43 -10.501 9.769 -9.713 1.00 31.44 C ATOM 627 OG SER A 43 -11.149 10.692 -10.572 1.00 73.10 O ATOM 0 H SER A 43 -8.616 10.674 -11.825 1.00 33.21 H new ATOM 0 HA SER A 43 -8.519 8.978 -9.455 1.00 3.32 H new ATOM 0 HB2 SER A 43 -11.122 8.881 -9.593 1.00 31.44 H new ATOM 0 HB3 SER A 43 -10.382 10.210 -8.724 1.00 31.44 H new ATOM 0 HG SER A 43 -12.022 10.931 -10.197 1.00 73.10 H new ATOM 633 N CYS A 44 -9.310 7.026 -10.866 1.00 21.04 N ATOM 634 CA CYS A 44 -9.460 5.889 -11.766 1.00 14.05 C ATOM 635 C CYS A 44 -10.888 5.798 -12.296 1.00 31.12 C ATOM 636 O CYS A 44 -11.849 5.841 -11.528 1.00 32.05 O ATOM 637 CB CYS A 44 -9.086 4.591 -11.047 1.00 42.14 C ATOM 638 SG CYS A 44 -8.401 3.305 -12.141 1.00 5.14 S ATOM 0 H CYS A 44 -9.219 6.775 -9.881 1.00 21.04 H new ATOM 0 HA CYS A 44 -8.788 6.035 -12.611 1.00 14.05 H new ATOM 0 HB2 CYS A 44 -8.357 4.817 -10.269 1.00 42.14 H new ATOM 0 HB3 CYS A 44 -9.972 4.196 -10.550 1.00 42.14 H new ATOM 643 N GLN A 45 -11.018 5.671 -13.612 1.00 54.21 N ATOM 644 CA GLN A 45 -12.328 5.574 -14.244 1.00 24.24 C ATOM 645 C GLN A 45 -12.308 4.565 -15.387 1.00 14.13 C ATOM 646 O GLN A 45 -11.257 4.030 -15.736 1.00 43.35 O ATOM 647 CB GLN A 45 -12.770 6.943 -14.763 1.00 53.33 C ATOM 648 CG GLN A 45 -13.024 7.959 -13.662 1.00 50.23 C ATOM 649 CD GLN A 45 -14.495 8.103 -13.328 1.00 72.23 C ATOM 650 OE1 GLN A 45 -15.236 8.798 -14.025 1.00 70.31 O ATOM 651 NE2 GLN A 45 -14.928 7.447 -12.258 1.00 44.21 N ATOM 0 H GLN A 45 -10.232 5.633 -14.261 1.00 54.21 H new ATOM 0 HA GLN A 45 -13.041 5.231 -13.494 1.00 24.24 H new ATOM 0 HB2 GLN A 45 -12.005 7.332 -15.435 1.00 53.33 H new ATOM 0 HB3 GLN A 45 -13.680 6.823 -15.351 1.00 53.33 H new ATOM 0 HG2 GLN A 45 -12.479 7.661 -12.766 1.00 50.23 H new ATOM 0 HG3 GLN A 45 -12.629 8.927 -13.968 1.00 50.23 H new ATOM 0 HE21 GLN A 45 -14.280 6.883 -11.709 1.00 44.21 H new ATOM 0 HE22 GLN A 45 -15.909 7.507 -11.985 1.00 44.21 H new ATOM 660 N GLN A 46 -13.477 4.311 -15.967 1.00 12.14 N ATOM 661 CA GLN A 46 -13.593 3.366 -17.071 1.00 41.42 C ATOM 662 C GLN A 46 -13.520 4.085 -18.414 1.00 5.14 C ATOM 663 O GLN A 46 -13.976 5.219 -18.564 1.00 24.54 O ATOM 664 CB GLN A 46 -14.905 2.586 -16.968 1.00 11.10 C ATOM 665 CG GLN A 46 -16.134 3.416 -17.302 1.00 25.01 C ATOM 666 CD GLN A 46 -17.259 3.222 -16.304 1.00 42.04 C ATOM 667 OE1 GLN A 46 -17.999 2.240 -16.370 1.00 14.30 O ATOM 668 NE2 GLN A 46 -17.392 4.158 -15.372 1.00 63.22 N ATOM 0 H GLN A 46 -14.357 4.747 -15.690 1.00 12.14 H new ATOM 0 HA GLN A 46 -12.758 2.669 -17.007 1.00 41.42 H new ATOM 0 HB2 GLN A 46 -14.862 1.729 -17.640 1.00 11.10 H new ATOM 0 HB3 GLN A 46 -15.006 2.193 -15.956 1.00 11.10 H new ATOM 0 HG2 GLN A 46 -15.858 4.470 -17.332 1.00 25.01 H new ATOM 0 HG3 GLN A 46 -16.487 3.150 -18.298 1.00 25.01 H new ATOM 0 HE21 GLN A 46 -16.756 4.955 -15.355 1.00 63.22 H new ATOM 0 HE22 GLN A 46 -18.130 4.080 -14.673 1.00 63.22 H new ATOM 677 N PRO A 47 -12.932 3.413 -19.415 1.00 3.11 N ATOM 678 CA PRO A 47 -12.785 3.970 -20.763 1.00 71.54 C ATOM 679 C PRO A 47 -14.120 4.081 -21.492 1.00 24.42 C ATOM 680 O PRO A 47 -15.129 3.534 -21.049 1.00 63.14 O ATOM 681 CB PRO A 47 -11.875 2.959 -21.466 1.00 51.52 C ATOM 682 CG PRO A 47 -12.094 1.679 -20.736 1.00 4.44 C ATOM 683 CD PRO A 47 -12.365 2.058 -19.307 1.00 73.10 C ATOM 0 HA PRO A 47 -12.385 4.984 -20.745 1.00 71.54 H new ATOM 0 HB2 PRO A 47 -12.132 2.862 -22.521 1.00 51.52 H new ATOM 0 HB3 PRO A 47 -10.831 3.267 -21.419 1.00 51.52 H new ATOM 0 HG2 PRO A 47 -12.933 1.127 -21.159 1.00 4.44 H new ATOM 0 HG3 PRO A 47 -11.219 1.033 -20.809 1.00 4.44 H new ATOM 0 HD2 PRO A 47 -13.062 1.367 -18.833 1.00 73.10 H new ATOM 0 HD3 PRO A 47 -11.453 2.050 -18.709 1.00 73.10 H new ATOM 691 N LYS A 48 -14.118 4.795 -22.613 1.00 12.23 N ATOM 692 CA LYS A 48 -15.328 4.978 -23.406 1.00 53.34 C ATOM 693 C LYS A 48 -15.903 3.633 -23.840 1.00 4.31 C ATOM 694 O LYS A 48 -17.116 3.431 -23.819 1.00 21.32 O ATOM 695 CB LYS A 48 -15.031 5.839 -24.635 1.00 22.12 C ATOM 696 CG LYS A 48 -16.037 6.956 -24.853 1.00 65.34 C ATOM 697 CD LYS A 48 -15.355 8.309 -24.959 1.00 73.41 C ATOM 698 CE LYS A 48 -14.766 8.742 -23.625 1.00 25.03 C ATOM 699 NZ LYS A 48 -14.256 10.140 -23.671 1.00 31.44 N1+ ATOM 0 H LYS A 48 -13.291 5.256 -22.993 1.00 12.23 H new ATOM 0 HA LYS A 48 -16.067 5.485 -22.785 1.00 53.34 H new ATOM 0 HB2 LYS A 48 -14.036 6.272 -24.533 1.00 22.12 H new ATOM 0 HB3 LYS A 48 -15.012 5.201 -25.519 1.00 22.12 H new ATOM 0 HG2 LYS A 48 -16.606 6.762 -25.763 1.00 65.34 H new ATOM 0 HG3 LYS A 48 -16.750 6.971 -24.029 1.00 65.34 H new ATOM 0 HD2 LYS A 48 -14.565 8.262 -25.709 1.00 73.41 H new ATOM 0 HD3 LYS A 48 -16.074 9.054 -25.300 1.00 73.41 H new ATOM 0 HE2 LYS A 48 -15.526 8.658 -22.848 1.00 25.03 H new ATOM 0 HE3 LYS A 48 -13.954 8.068 -23.351 1.00 25.03 H new ATOM 0 HZ1 LYS A 48 -13.863 10.397 -22.743 1.00 31.44 H new ATOM 0 HZ2 LYS A 48 -13.513 10.215 -24.395 1.00 31.44 H new ATOM 0 HZ3 LYS A 48 -15.036 10.786 -23.908 1.00 31.44 H new ATOM 713 N SER A 49 -15.022 2.718 -24.233 1.00 23.35 N ATOM 714 CA SER A 49 -15.442 1.393 -24.675 1.00 62.00 C ATOM 715 C SER A 49 -16.116 0.630 -23.539 1.00 55.31 C ATOM 716 O SER A 49 -17.084 -0.100 -23.754 1.00 25.21 O ATOM 717 CB SER A 49 -14.241 0.602 -25.195 1.00 71.41 C ATOM 718 OG SER A 49 -13.209 0.547 -24.226 1.00 11.51 O ATOM 0 H SER A 49 -14.014 2.870 -24.254 1.00 23.35 H new ATOM 0 HA SER A 49 -16.163 1.517 -25.483 1.00 62.00 H new ATOM 0 HB2 SER A 49 -14.553 -0.409 -25.456 1.00 71.41 H new ATOM 0 HB3 SER A 49 -13.864 1.065 -26.107 1.00 71.41 H new ATOM 0 HG SER A 49 -12.453 0.035 -24.582 1.00 11.51 H new ATOM 724 N HIS A 50 -15.597 0.805 -22.328 1.00 54.05 N ATOM 725 CA HIS A 50 -16.148 0.134 -21.156 1.00 65.15 C ATOM 726 C HIS A 50 -17.558 0.632 -20.857 1.00 50.32 C ATOM 727 O HIS A 50 -18.505 -0.152 -20.793 1.00 30.13 O ATOM 728 CB HIS A 50 -15.247 0.360 -19.941 1.00 4.13 C ATOM 729 CG HIS A 50 -14.325 -0.786 -19.657 1.00 24.14 C ATOM 730 ND1 HIS A 50 -14.147 -1.316 -18.397 1.00 34.43 N ATOM 731 CD2 HIS A 50 -13.528 -1.507 -20.481 1.00 71.31 C ATOM 732 CE1 HIS A 50 -13.280 -2.310 -18.457 1.00 43.52 C ATOM 733 NE2 HIS A 50 -12.889 -2.447 -19.711 1.00 15.13 N ATOM 0 H HIS A 50 -14.796 1.406 -22.133 1.00 54.05 H new ATOM 0 HA HIS A 50 -16.196 -0.934 -21.370 1.00 65.15 H new ATOM 0 HB2 HIS A 50 -14.655 1.261 -20.101 1.00 4.13 H new ATOM 0 HB3 HIS A 50 -15.870 0.540 -19.065 1.00 4.13 H new ATOM 0 HD1 HIS A 50 -14.613 -0.991 -17.550 1.00 34.43 H new ATOM 0 HD2 HIS A 50 -13.416 -1.368 -21.546 1.00 71.31 H new ATOM 0 HE1 HIS A 50 -12.947 -2.909 -17.622 1.00 43.52 H new ATOM 741 N LYS A 51 -17.692 1.941 -20.673 1.00 44.12 N ATOM 742 CA LYS A 51 -18.986 2.546 -20.380 1.00 2.21 C ATOM 743 C LYS A 51 -19.993 2.234 -21.483 1.00 62.25 C ATOM 744 O LYS A 51 -21.137 1.875 -21.207 1.00 4.31 O ATOM 745 CB LYS A 51 -18.839 4.061 -20.222 1.00 12.33 C ATOM 746 CG LYS A 51 -18.194 4.738 -21.418 1.00 45.42 C ATOM 747 CD LYS A 51 -17.913 6.206 -21.143 1.00 53.44 C ATOM 748 CE LYS A 51 -19.187 6.963 -20.803 1.00 5.03 C ATOM 749 NZ LYS A 51 -20.219 6.822 -21.868 1.00 60.40 N1+ ATOM 0 H LYS A 51 -16.919 2.604 -20.722 1.00 44.12 H new ATOM 0 HA LYS A 51 -19.355 2.124 -19.445 1.00 2.21 H new ATOM 0 HB2 LYS A 51 -19.824 4.498 -20.056 1.00 12.33 H new ATOM 0 HB3 LYS A 51 -18.244 4.269 -19.333 1.00 12.33 H new ATOM 0 HG2 LYS A 51 -17.263 4.229 -21.667 1.00 45.42 H new ATOM 0 HG3 LYS A 51 -18.848 4.648 -22.285 1.00 45.42 H new ATOM 0 HD2 LYS A 51 -17.205 6.294 -20.319 1.00 53.44 H new ATOM 0 HD3 LYS A 51 -17.442 6.657 -22.016 1.00 53.44 H new ATOM 0 HE2 LYS A 51 -19.587 6.594 -19.859 1.00 5.03 H new ATOM 0 HE3 LYS A 51 -18.955 8.018 -20.660 1.00 5.03 H new ATOM 0 HZ1 LYS A 51 -20.985 7.506 -21.702 1.00 60.40 H new ATOM 0 HZ2 LYS A 51 -19.787 7.004 -22.796 1.00 60.40 H new ATOM 0 HZ3 LYS A 51 -20.607 5.857 -21.850 1.00 60.40 H new ATOM 763 N ILE A 52 -19.559 2.373 -22.731 1.00 51.42 N ATOM 764 CA ILE A 52 -20.422 2.102 -23.875 1.00 21.10 C ATOM 765 C ILE A 52 -20.817 0.631 -23.929 1.00 22.31 C ATOM 766 O ILE A 52 -21.996 0.298 -24.048 1.00 23.35 O ATOM 767 CB ILE A 52 -19.739 2.490 -25.199 1.00 1.14 C ATOM 768 CG1 ILE A 52 -19.588 4.009 -25.295 1.00 34.40 C ATOM 769 CG2 ILE A 52 -20.536 1.956 -26.381 1.00 63.31 C ATOM 770 CD1 ILE A 52 -20.904 4.741 -25.434 1.00 44.33 C ATOM 0 H ILE A 52 -18.615 2.672 -22.976 1.00 51.42 H new ATOM 0 HA ILE A 52 -21.317 2.710 -23.747 1.00 21.10 H new ATOM 0 HB ILE A 52 -18.745 2.043 -25.223 1.00 1.14 H new ATOM 0 HG12 ILE A 52 -19.073 4.371 -24.406 1.00 34.40 H new ATOM 0 HG13 ILE A 52 -18.956 4.250 -26.150 1.00 34.40 H new ATOM 0 HG21 ILE A 52 -20.041 2.238 -27.310 1.00 63.31 H new ATOM 0 HG22 ILE A 52 -20.597 0.870 -26.318 1.00 63.31 H new ATOM 0 HG23 ILE A 52 -21.541 2.378 -26.362 1.00 63.31 H new ATOM 0 HD11 ILE A 52 -20.719 5.813 -25.497 1.00 44.33 H new ATOM 0 HD12 ILE A 52 -21.412 4.407 -26.339 1.00 44.33 H new ATOM 0 HD13 ILE A 52 -21.531 4.531 -24.567 1.00 44.33 H new ATOM 782 N ALA A 53 -19.823 -0.247 -23.841 1.00 71.32 N ATOM 783 CA ALA A 53 -20.066 -1.683 -23.878 1.00 32.22 C ATOM 784 C ALA A 53 -21.114 -2.089 -22.847 1.00 14.34 C ATOM 785 O ALA A 53 -22.082 -2.775 -23.170 1.00 21.31 O ATOM 786 CB ALA A 53 -18.769 -2.445 -23.643 1.00 63.40 C ATOM 0 H ALA A 53 -18.841 0.012 -23.744 1.00 71.32 H new ATOM 0 HA ALA A 53 -20.449 -1.936 -24.867 1.00 32.22 H new ATOM 0 HB1 ALA A 53 -18.966 -3.517 -23.673 1.00 63.40 H new ATOM 0 HB2 ALA A 53 -18.049 -2.186 -24.419 1.00 63.40 H new ATOM 0 HB3 ALA A 53 -18.362 -2.178 -22.668 1.00 63.40 H new ATOM 792 N GLU A 54 -20.912 -1.660 -21.605 1.00 2.43 N ATOM 793 CA GLU A 54 -21.840 -1.980 -20.526 1.00 2.15 C ATOM 794 C GLU A 54 -23.222 -1.399 -20.808 1.00 14.44 C ATOM 795 O GLU A 54 -24.239 -2.070 -20.631 1.00 22.50 O ATOM 796 CB GLU A 54 -21.312 -1.447 -19.194 1.00 25.22 C ATOM 797 CG GLU A 54 -20.658 -2.512 -18.328 1.00 55.23 C ATOM 798 CD GLU A 54 -21.259 -2.581 -16.937 1.00 71.55 C ATOM 799 OE1 GLU A 54 -21.692 -1.529 -16.423 1.00 2.15 O1- ATOM 800 OE2 GLU A 54 -21.296 -3.690 -16.363 1.00 60.22 O ATOM 0 H GLU A 54 -20.115 -1.091 -21.321 1.00 2.43 H new ATOM 0 HA GLU A 54 -21.926 -3.065 -20.465 1.00 2.15 H new ATOM 0 HB2 GLU A 54 -20.589 -0.656 -19.390 1.00 25.22 H new ATOM 0 HB3 GLU A 54 -22.136 -0.996 -18.641 1.00 25.22 H new ATOM 0 HG2 GLU A 54 -20.760 -3.483 -18.813 1.00 55.23 H new ATOM 0 HG3 GLU A 54 -19.591 -2.306 -18.249 1.00 55.23 H new ATOM 807 N LYS A 55 -23.252 -0.145 -21.246 1.00 42.04 N ATOM 808 CA LYS A 55 -24.509 0.529 -21.552 1.00 62.21 C ATOM 809 C LYS A 55 -25.338 -0.288 -22.538 1.00 74.32 C ATOM 810 O LYS A 55 -26.522 -0.537 -22.308 1.00 61.41 O ATOM 811 CB LYS A 55 -24.237 1.921 -22.129 1.00 42.01 C ATOM 812 CG LYS A 55 -24.561 3.052 -21.168 1.00 50.53 C ATOM 813 CD LYS A 55 -23.574 3.103 -20.014 1.00 25.35 C ATOM 814 CE LYS A 55 -24.127 3.902 -18.844 1.00 62.01 C ATOM 815 NZ LYS A 55 -24.834 3.032 -17.863 1.00 10.45 N1+ ATOM 0 H LYS A 55 -22.420 0.426 -21.397 1.00 42.04 H new ATOM 0 HA LYS A 55 -25.074 0.630 -20.625 1.00 62.21 H new ATOM 0 HB2 LYS A 55 -23.187 1.988 -22.415 1.00 42.01 H new ATOM 0 HB3 LYS A 55 -24.824 2.049 -23.039 1.00 42.01 H new ATOM 0 HG2 LYS A 55 -24.546 4.001 -21.703 1.00 50.53 H new ATOM 0 HG3 LYS A 55 -25.571 2.922 -20.779 1.00 50.53 H new ATOM 0 HD2 LYS A 55 -23.342 2.089 -19.687 1.00 25.35 H new ATOM 0 HD3 LYS A 55 -22.639 3.550 -20.352 1.00 25.35 H new ATOM 0 HE2 LYS A 55 -23.312 4.425 -18.344 1.00 62.01 H new ATOM 0 HE3 LYS A 55 -24.814 4.663 -19.216 1.00 62.01 H new ATOM 0 HZ1 LYS A 55 -25.196 3.614 -17.081 1.00 10.45 H new ATOM 0 HZ2 LYS A 55 -25.627 2.552 -18.334 1.00 10.45 H new ATOM 0 HZ3 LYS A 55 -24.173 2.322 -17.489 1.00 10.45 H new ATOM 829 N ILE A 56 -24.709 -0.703 -23.632 1.00 15.20 N ATOM 830 CA ILE A 56 -25.390 -1.493 -24.650 1.00 22.45 C ATOM 831 C ILE A 56 -25.854 -2.832 -24.087 1.00 41.25 C ATOM 832 O ILE A 56 -27.032 -3.180 -24.176 1.00 40.43 O ATOM 833 CB ILE A 56 -24.479 -1.749 -25.866 1.00 74.24 C ATOM 834 CG1 ILE A 56 -24.040 -0.422 -26.489 1.00 22.41 C ATOM 835 CG2 ILE A 56 -25.197 -2.612 -26.893 1.00 1.53 C ATOM 836 CD1 ILE A 56 -25.184 0.381 -27.067 1.00 64.35 C ATOM 0 H ILE A 56 -23.729 -0.505 -23.836 1.00 15.20 H new ATOM 0 HA ILE A 56 -26.257 -0.916 -24.970 1.00 22.45 H new ATOM 0 HB ILE A 56 -23.590 -2.283 -25.531 1.00 74.24 H new ATOM 0 HG12 ILE A 56 -23.533 0.176 -25.731 1.00 22.41 H new ATOM 0 HG13 ILE A 56 -23.313 -0.622 -27.276 1.00 22.41 H new ATOM 0 HG21 ILE A 56 -24.541 -2.784 -27.746 1.00 1.53 H new ATOM 0 HG22 ILE A 56 -25.464 -3.568 -26.442 1.00 1.53 H new ATOM 0 HG23 ILE A 56 -26.101 -2.103 -27.228 1.00 1.53 H new ATOM 0 HD11 ILE A 56 -24.800 1.309 -27.491 1.00 64.35 H new ATOM 0 HD12 ILE A 56 -25.677 -0.198 -27.848 1.00 64.35 H new ATOM 0 HD13 ILE A 56 -25.901 0.612 -26.279 1.00 64.35 H new ATOM 848 N ILE A 57 -24.921 -3.579 -23.504 1.00 70.44 N ATOM 849 CA ILE A 57 -25.236 -4.877 -22.923 1.00 11.21 C ATOM 850 C ILE A 57 -26.413 -4.777 -21.958 1.00 70.25 C ATOM 851 O ILE A 57 -27.289 -5.642 -21.941 1.00 24.44 O ATOM 852 CB ILE A 57 -24.025 -5.469 -22.179 1.00 11.44 C ATOM 853 CG1 ILE A 57 -22.844 -5.640 -23.136 1.00 45.21 C ATOM 854 CG2 ILE A 57 -24.393 -6.800 -21.540 1.00 20.02 C ATOM 855 CD1 ILE A 57 -21.498 -5.621 -22.444 1.00 25.35 C ATOM 0 H ILE A 57 -23.941 -3.307 -23.422 1.00 70.44 H new ATOM 0 HA ILE A 57 -25.502 -5.536 -23.749 1.00 11.21 H new ATOM 0 HB ILE A 57 -23.731 -4.778 -21.389 1.00 11.44 H new ATOM 0 HG12 ILE A 57 -22.955 -6.583 -23.672 1.00 45.21 H new ATOM 0 HG13 ILE A 57 -22.872 -4.845 -23.881 1.00 45.21 H new ATOM 0 HG21 ILE A 57 -23.526 -7.205 -21.018 1.00 20.02 H new ATOM 0 HG22 ILE A 57 -25.207 -6.650 -20.830 1.00 20.02 H new ATOM 0 HG23 ILE A 57 -24.710 -7.499 -22.313 1.00 20.02 H new ATOM 0 HD11 ILE A 57 -20.707 -5.747 -23.183 1.00 25.35 H new ATOM 0 HD12 ILE A 57 -21.366 -4.669 -21.931 1.00 25.35 H new ATOM 0 HD13 ILE A 57 -21.450 -6.433 -21.719 1.00 25.35 H new ATOM 867 N ASP A 58 -26.427 -3.717 -21.159 1.00 20.21 N ATOM 868 CA ASP A 58 -27.498 -3.501 -20.193 1.00 22.34 C ATOM 869 C ASP A 58 -28.817 -3.206 -20.900 1.00 0.54 C ATOM 870 O ASP A 58 -29.866 -3.732 -20.528 1.00 42.41 O ATOM 871 CB ASP A 58 -27.140 -2.351 -19.250 1.00 72.11 C ATOM 872 CG ASP A 58 -26.264 -2.798 -18.098 1.00 63.01 C ATOM 873 OD1 ASP A 58 -25.893 -3.989 -18.062 1.00 12.01 O1- ATOM 874 OD2 ASP A 58 -25.948 -1.956 -17.230 1.00 54.51 O ATOM 0 H ASP A 58 -25.709 -2.993 -21.161 1.00 20.21 H new ATOM 0 HA ASP A 58 -27.617 -4.414 -19.610 1.00 22.34 H new ATOM 0 HB2 ASP A 58 -26.626 -1.571 -19.812 1.00 72.11 H new ATOM 0 HB3 ASP A 58 -28.056 -1.910 -18.856 1.00 72.11 H new ATOM 879 N LYS A 59 -28.756 -2.359 -21.923 1.00 63.32 N ATOM 880 CA LYS A 59 -29.945 -1.992 -22.684 1.00 22.14 C ATOM 881 C LYS A 59 -30.529 -3.206 -23.399 1.00 34.42 C ATOM 882 O LYS A 59 -31.742 -3.307 -23.579 1.00 33.21 O ATOM 883 CB LYS A 59 -29.606 -0.901 -23.702 1.00 24.53 C ATOM 884 CG LYS A 59 -30.796 -0.038 -24.086 1.00 31.52 C ATOM 885 CD LYS A 59 -30.411 1.429 -24.184 1.00 24.14 C ATOM 886 CE LYS A 59 -30.691 2.167 -22.884 1.00 0.53 C ATOM 887 NZ LYS A 59 -30.043 3.507 -22.857 1.00 13.54 N1+ ATOM 0 H LYS A 59 -27.896 -1.914 -22.244 1.00 63.32 H new ATOM 0 HA LYS A 59 -30.690 -1.611 -21.986 1.00 22.14 H new ATOM 0 HB2 LYS A 59 -28.823 -0.264 -23.292 1.00 24.53 H new ATOM 0 HB3 LYS A 59 -29.200 -1.367 -24.600 1.00 24.53 H new ATOM 0 HG2 LYS A 59 -31.198 -0.375 -25.042 1.00 31.52 H new ATOM 0 HG3 LYS A 59 -31.588 -0.159 -23.347 1.00 31.52 H new ATOM 0 HD2 LYS A 59 -29.353 1.513 -24.430 1.00 24.14 H new ATOM 0 HD3 LYS A 59 -30.966 1.898 -24.997 1.00 24.14 H new ATOM 0 HE2 LYS A 59 -31.767 2.281 -22.756 1.00 0.53 H new ATOM 0 HE3 LYS A 59 -30.331 1.573 -22.044 1.00 0.53 H new ATOM 0 HZ1 LYS A 59 -30.257 3.978 -21.955 1.00 13.54 H new ATOM 0 HZ2 LYS A 59 -29.013 3.397 -22.954 1.00 13.54 H new ATOM 0 HZ3 LYS A 59 -30.405 4.084 -23.643 1.00 13.54 H new ATOM 901 N ALA A 60 -29.659 -4.125 -23.805 1.00 10.13 N ATOM 902 CA ALA A 60 -30.089 -5.334 -24.497 1.00 51.11 C ATOM 903 C ALA A 60 -30.731 -6.321 -23.528 1.00 0.25 C ATOM 904 O ALA A 60 -31.892 -6.699 -23.688 1.00 3.21 O ATOM 905 CB ALA A 60 -28.912 -5.980 -25.211 1.00 31.23 C ATOM 0 H ALA A 60 -28.651 -4.055 -23.666 1.00 10.13 H new ATOM 0 HA ALA A 60 -30.838 -5.053 -25.237 1.00 51.11 H new ATOM 0 HB1 ALA A 60 -29.248 -6.882 -25.723 1.00 31.23 H new ATOM 0 HB2 ALA A 60 -28.500 -5.281 -25.939 1.00 31.23 H new ATOM 0 HB3 ALA A 60 -28.144 -6.241 -24.483 1.00 31.23 H new ATOM 911 N LYS A 61 -29.968 -6.738 -22.524 1.00 24.40 N ATOM 912 CA LYS A 61 -30.461 -7.683 -21.528 1.00 32.00 C ATOM 913 C LYS A 61 -31.682 -7.122 -20.805 1.00 11.04 C ATOM 914 O LYS A 61 -32.733 -7.761 -20.753 1.00 65.12 O ATOM 915 CB LYS A 61 -29.362 -8.010 -20.516 1.00 24.00 C ATOM 916 CG LYS A 61 -29.502 -9.387 -19.890 1.00 64.50 C ATOM 917 CD LYS A 61 -28.816 -10.453 -20.728 1.00 73.32 C ATOM 918 CE LYS A 61 -29.685 -11.692 -20.871 1.00 25.22 C ATOM 919 NZ LYS A 61 -30.397 -11.723 -22.179 1.00 33.34 N1+ ATOM 0 H LYS A 61 -29.005 -6.436 -22.378 1.00 24.40 H new ATOM 0 HA LYS A 61 -30.753 -8.597 -22.044 1.00 32.00 H new ATOM 0 HB2 LYS A 61 -28.393 -7.941 -21.010 1.00 24.00 H new ATOM 0 HB3 LYS A 61 -29.371 -7.258 -19.727 1.00 24.00 H new ATOM 0 HG2 LYS A 61 -29.072 -9.378 -18.888 1.00 64.50 H new ATOM 0 HG3 LYS A 61 -30.558 -9.632 -19.781 1.00 64.50 H new ATOM 0 HD2 LYS A 61 -28.588 -10.051 -21.715 1.00 73.32 H new ATOM 0 HD3 LYS A 61 -27.866 -10.724 -20.267 1.00 73.32 H new ATOM 0 HE2 LYS A 61 -29.065 -12.583 -20.774 1.00 25.22 H new ATOM 0 HE3 LYS A 61 -30.413 -11.720 -20.060 1.00 25.22 H new ATOM 0 HZ1 LYS A 61 -30.979 -12.583 -22.237 1.00 33.34 H new ATOM 0 HZ2 LYS A 61 -31.008 -10.886 -22.262 1.00 33.34 H new ATOM 0 HZ3 LYS A 61 -29.702 -11.722 -22.953 1.00 33.34 H new ATOM 933 N THR A 62 -31.536 -5.923 -20.249 1.00 74.35 N ATOM 934 CA THR A 62 -32.627 -5.277 -19.529 1.00 31.43 C ATOM 935 C THR A 62 -33.010 -6.069 -18.285 1.00 20.45 C ATOM 936 O THR A 62 -34.083 -5.869 -17.713 1.00 14.02 O ATOM 937 CB THR A 62 -33.870 -5.113 -20.423 1.00 44.14 C ATOM 938 OG1 THR A 62 -33.473 -4.874 -21.778 1.00 22.23 O ATOM 939 CG2 THR A 62 -34.741 -3.966 -19.934 1.00 10.12 C ATOM 0 H THR A 62 -30.673 -5.380 -20.283 1.00 74.35 H new ATOM 0 HA THR A 62 -32.270 -4.291 -19.232 1.00 31.43 H new ATOM 0 HB THR A 62 -34.449 -6.035 -20.373 1.00 44.14 H new ATOM 0 HG1 THR A 62 -32.805 -4.158 -21.802 1.00 22.23 H new ATOM 0 HG21 THR A 62 -35.613 -3.870 -20.581 1.00 10.12 H new ATOM 0 HG22 THR A 62 -35.067 -4.166 -18.913 1.00 10.12 H new ATOM 0 HG23 THR A 62 -34.168 -3.039 -19.957 1.00 10.12 H new ATOM 947 N THR A 63 -32.126 -6.970 -17.866 1.00 31.00 N ATOM 948 CA THR A 63 -32.372 -7.792 -16.690 1.00 34.51 C ATOM 949 C THR A 63 -31.739 -7.177 -15.447 1.00 2.53 C ATOM 950 O THR A 63 -32.290 -7.263 -14.348 1.00 45.35 O ATOM 951 CB THR A 63 -31.825 -9.220 -16.877 1.00 0.02 C ATOM 952 OG1 THR A 63 -32.265 -9.753 -18.131 1.00 72.30 O ATOM 953 CG2 THR A 63 -32.281 -10.128 -15.746 1.00 21.21 C ATOM 0 H THR A 63 -31.233 -7.148 -18.325 1.00 31.00 H new ATOM 0 HA THR A 63 -33.453 -7.839 -16.559 1.00 34.51 H new ATOM 0 HB THR A 63 -30.736 -9.172 -16.865 1.00 0.02 H new ATOM 0 HG1 THR A 63 -31.912 -10.660 -18.243 1.00 72.30 H new ATOM 0 HG21 THR A 63 -31.882 -11.130 -15.901 1.00 21.21 H new ATOM 0 HG22 THR A 63 -31.918 -9.736 -14.796 1.00 21.21 H new ATOM 0 HG23 THR A 63 -33.370 -10.170 -15.729 1.00 21.21 H new ATOM 961 N LEU A 64 -30.578 -6.557 -15.625 1.00 2.33 N ATOM 962 CA LEU A 64 -29.870 -5.925 -14.517 1.00 62.40 C ATOM 963 C LEU A 64 -30.220 -4.444 -14.420 1.00 62.51 C ATOM 964 O LEU A 64 -30.218 -3.728 -15.421 1.00 12.23 O ATOM 965 CB LEU A 64 -28.359 -6.093 -14.691 1.00 53.42 C ATOM 966 CG LEU A 64 -27.887 -7.464 -15.176 1.00 40.33 C ATOM 967 CD1 LEU A 64 -26.409 -7.424 -15.533 1.00 75.53 C ATOM 968 CD2 LEU A 64 -28.153 -8.525 -14.118 1.00 32.33 C ATOM 0 H LEU A 64 -30.107 -6.478 -16.526 1.00 2.33 H new ATOM 0 HA LEU A 64 -30.181 -6.413 -13.594 1.00 62.40 H new ATOM 0 HB2 LEU A 64 -28.009 -5.340 -15.397 1.00 53.42 H new ATOM 0 HB3 LEU A 64 -27.878 -5.882 -13.736 1.00 53.42 H new ATOM 0 HG LEU A 64 -28.450 -7.724 -16.072 1.00 40.33 H new ATOM 0 HD11 LEU A 64 -26.091 -8.408 -15.876 1.00 75.53 H new ATOM 0 HD12 LEU A 64 -26.246 -6.693 -16.325 1.00 75.53 H new ATOM 0 HD13 LEU A 64 -25.830 -7.141 -14.654 1.00 75.53 H new ATOM 0 HD21 LEU A 64 -27.811 -9.494 -14.481 1.00 32.33 H new ATOM 0 HD22 LEU A 64 -27.617 -8.270 -13.204 1.00 32.33 H new ATOM 0 HD23 LEU A 64 -29.222 -8.572 -13.911 1.00 32.33 H new TER 980 LEU A 64