USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 338 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 LYS N :NH3+ 153:sc= -0.0534 (180deg=-0.53) USER MOD Single : A 1 LYS NZ :NH3+ -127:sc= -0.284 (180deg=-1.16) USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0929! USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.801 K(o=-0.8,f=-4.5!) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -60:sc= 0.158 USER MOD Single : A 23 TYR OH : rot 29:sc= -2.93! USER MOD Single : A 25 ASN : amide:sc= -3.6! C(o=-3.6!,f=-15!) USER MOD Single : A 28 MET CE :methyl -132:sc= -0.334 (180deg=-3.83!) USER MOD Single : A 33 SER OG : rot 180:sc= -0.19 USER MOD Single : A 36 SER OG : rot 180:sc= -0.0347 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -25.6! C(o=-26!,f=-24!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -15.116 10.922 -6.562 1.00 0.00 N ATOM 2 CA LYS A 1 -13.876 10.590 -5.814 1.00 0.00 C ATOM 3 C LYS A 1 -13.866 9.127 -5.381 1.00 0.00 C ATOM 4 O LYS A 1 -14.318 8.789 -4.286 1.00 0.00 O ATOM 5 CB LYS A 1 -13.785 11.504 -4.590 1.00 0.00 C ATOM 6 CG LYS A 1 -14.948 11.347 -3.624 1.00 0.00 C ATOM 7 CD LYS A 1 -15.549 12.693 -3.250 1.00 0.00 C ATOM 8 CE LYS A 1 -14.509 13.621 -2.645 1.00 0.00 C ATOM 9 NZ LYS A 1 -14.092 14.685 -3.599 1.00 0.00 N ATOM 0 H1 LYS A 1 -15.328 11.934 -6.450 1.00 0.00 H new ATOM 0 H2 LYS A 1 -14.982 10.706 -7.570 1.00 0.00 H new ATOM 0 H3 LYS A 1 -15.907 10.359 -6.190 1.00 0.00 H new ATOM 0 HA LYS A 1 -13.015 10.745 -6.464 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -12.854 11.297 -4.061 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -13.739 12.541 -4.924 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -15.715 10.718 -4.076 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -14.607 10.837 -2.723 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -15.981 13.158 -4.136 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -16.362 12.544 -2.540 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -14.913 14.080 -1.743 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -13.637 13.041 -2.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -13.056 14.688 -3.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -14.516 14.502 -4.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -14.413 15.610 -3.249 1.00 0.00 H new ATOM 25 N PRO A 2 -13.348 8.241 -6.243 1.00 0.00 N ATOM 26 CA PRO A 2 -13.274 6.804 -5.957 1.00 0.00 C ATOM 27 C PRO A 2 -12.447 6.506 -4.711 1.00 0.00 C ATOM 28 O PRO A 2 -12.143 7.405 -3.926 1.00 0.00 O ATOM 29 CB PRO A 2 -12.593 6.217 -7.200 1.00 0.00 C ATOM 30 CG PRO A 2 -12.777 7.243 -8.266 1.00 0.00 C ATOM 31 CD PRO A 2 -12.793 8.571 -7.564 1.00 0.00 C ATOM 0 HA PRO A 2 -14.259 6.381 -5.759 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -11.536 6.025 -7.016 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -13.045 5.267 -7.485 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -11.968 7.197 -8.996 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -13.707 7.078 -8.810 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -11.793 8.998 -7.486 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -13.411 9.298 -8.091 1.00 0.00 H new ATOM 39 N ASP A 3 -12.088 5.240 -4.536 1.00 0.00 N ATOM 40 CA ASP A 3 -11.294 4.823 -3.386 1.00 0.00 C ATOM 41 C ASP A 3 -11.034 3.320 -3.421 1.00 0.00 C ATOM 42 O ASP A 3 -11.797 2.562 -4.020 1.00 0.00 O ATOM 43 CB ASP A 3 -12.007 5.197 -2.086 1.00 0.00 C ATOM 44 CG ASP A 3 -11.046 5.695 -1.024 1.00 0.00 C ATOM 45 OD1 ASP A 3 -9.835 5.412 -1.140 1.00 0.00 O ATOM 46 OD2 ASP A 3 -11.505 6.366 -0.076 1.00 0.00 O ATOM 0 H ASP A 3 -12.334 4.484 -5.175 1.00 0.00 H new ATOM 0 HA ASP A 3 -10.336 5.341 -3.430 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -12.750 5.968 -2.291 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -12.545 4.328 -1.707 1.00 0.00 H new ATOM 51 N ALA A 4 -9.953 2.896 -2.775 1.00 0.00 N ATOM 52 CA ALA A 4 -9.595 1.486 -2.730 1.00 0.00 C ATOM 53 C ALA A 4 -9.361 1.028 -1.294 1.00 0.00 C ATOM 54 O ALA A 4 -8.268 1.187 -0.751 1.00 0.00 O ATOM 55 CB ALA A 4 -8.358 1.231 -3.576 1.00 0.00 C ATOM 0 H ALA A 4 -9.310 3.510 -2.275 1.00 0.00 H new ATOM 0 HA ALA A 4 -10.425 0.909 -3.138 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -8.100 0.173 -3.534 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.559 1.515 -4.609 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.527 1.822 -3.192 1.00 0.00 H new ATOM 61 N PRO A 5 -10.392 0.449 -0.661 1.00 0.00 N ATOM 62 CA PRO A 5 -10.301 -0.037 0.717 1.00 0.00 C ATOM 63 C PRO A 5 -9.030 -0.844 0.960 1.00 0.00 C ATOM 64 O PRO A 5 -8.215 -1.022 0.055 1.00 0.00 O ATOM 65 CB PRO A 5 -11.536 -0.926 0.852 1.00 0.00 C ATOM 66 CG PRO A 5 -12.525 -0.337 -0.093 1.00 0.00 C ATOM 67 CD PRO A 5 -11.727 0.220 -1.243 1.00 0.00 C ATOM 0 HA PRO A 5 -10.262 0.777 1.441 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -11.310 -1.961 0.596 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -11.915 -0.926 1.874 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -13.231 -1.092 -0.439 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -13.108 0.446 0.392 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.686 -0.479 -2.078 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -12.163 1.144 -1.623 1.00 0.00 H new ATOM 75 N CYS A 6 -8.864 -1.333 2.186 1.00 0.00 N ATOM 76 CA CYS A 6 -7.687 -2.121 2.536 1.00 0.00 C ATOM 77 C CYS A 6 -8.043 -3.589 2.693 1.00 0.00 C ATOM 78 O CYS A 6 -7.631 -4.243 3.651 1.00 0.00 O ATOM 79 CB CYS A 6 -7.040 -1.598 3.819 1.00 0.00 C ATOM 80 SG CYS A 6 -8.045 -0.374 4.719 1.00 0.00 S ATOM 0 H CYS A 6 -9.526 -1.198 2.950 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.970 -2.023 1.721 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.837 -2.441 4.480 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.078 -1.149 3.570 1.00 0.00 H new ATOM 85 N ILE A 7 -8.812 -4.096 1.744 1.00 0.00 N ATOM 86 CA ILE A 7 -9.231 -5.480 1.764 1.00 0.00 C ATOM 87 C ILE A 7 -9.464 -5.991 0.346 1.00 0.00 C ATOM 88 O ILE A 7 -10.579 -6.356 -0.025 1.00 0.00 O ATOM 89 CB ILE A 7 -10.519 -5.640 2.576 1.00 0.00 C ATOM 90 CG1 ILE A 7 -10.256 -5.379 4.060 1.00 0.00 C ATOM 91 CG2 ILE A 7 -11.104 -7.029 2.368 1.00 0.00 C ATOM 92 CD1 ILE A 7 -9.231 -6.310 4.667 1.00 0.00 C ATOM 0 H ILE A 7 -9.159 -3.563 0.947 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.437 -6.063 2.230 1.00 0.00 H new ATOM 0 HB ILE A 7 -11.244 -4.905 2.227 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.919 -4.350 4.185 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -11.193 -5.476 4.609 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.019 -7.129 2.951 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.329 -7.175 1.311 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.383 -7.780 2.692 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -9.096 -6.066 5.721 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -9.575 -7.340 4.574 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -8.281 -6.196 4.144 1.00 0.00 H new ATOM 104 N CYS A 8 -8.400 -6.015 -0.441 1.00 0.00 N ATOM 105 CA CYS A 8 -8.479 -6.484 -1.816 1.00 0.00 C ATOM 106 C CYS A 8 -8.465 -8.004 -1.851 1.00 0.00 C ATOM 107 O CYS A 8 -9.225 -8.634 -2.585 1.00 0.00 O ATOM 108 CB CYS A 8 -7.306 -5.935 -2.620 1.00 0.00 C ATOM 109 SG CYS A 8 -7.775 -4.742 -3.911 1.00 0.00 S ATOM 0 H CYS A 8 -7.470 -5.715 -0.151 1.00 0.00 H new ATOM 0 HA CYS A 8 -9.410 -6.129 -2.257 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.605 -5.456 -1.937 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.779 -6.768 -3.086 1.00 0.00 H new ATOM 114 N THR A 9 -7.587 -8.577 -1.044 1.00 0.00 N ATOM 115 CA THR A 9 -7.442 -10.018 -0.953 1.00 0.00 C ATOM 116 C THR A 9 -6.498 -10.379 0.179 1.00 0.00 C ATOM 117 O THR A 9 -6.060 -9.515 0.939 1.00 0.00 O ATOM 118 CB THR A 9 -6.895 -10.576 -2.263 1.00 0.00 C ATOM 119 OG1 THR A 9 -6.567 -11.947 -2.128 1.00 0.00 O ATOM 120 CG2 THR A 9 -5.661 -9.851 -2.754 1.00 0.00 C ATOM 0 H THR A 9 -6.956 -8.056 -0.435 1.00 0.00 H new ATOM 0 HA THR A 9 -8.423 -10.452 -0.757 1.00 0.00 H new ATOM 0 HB THR A 9 -7.692 -10.433 -2.992 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.220 -12.286 -2.980 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.324 -10.298 -3.689 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.898 -8.800 -2.919 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.871 -9.932 -2.008 1.00 0.00 H new ATOM 128 N MET A 10 -6.157 -11.653 0.263 1.00 0.00 N ATOM 129 CA MET A 10 -5.226 -12.117 1.273 1.00 0.00 C ATOM 130 C MET A 10 -3.942 -12.578 0.603 1.00 0.00 C ATOM 131 O MET A 10 -3.136 -13.295 1.195 1.00 0.00 O ATOM 132 CB MET A 10 -5.838 -13.244 2.106 1.00 0.00 C ATOM 133 CG MET A 10 -6.028 -12.878 3.568 1.00 0.00 C ATOM 134 SD MET A 10 -7.591 -13.475 4.238 1.00 0.00 S ATOM 135 CE MET A 10 -7.062 -14.072 5.842 1.00 0.00 C ATOM 0 H MET A 10 -6.511 -12.383 -0.356 1.00 0.00 H new ATOM 0 HA MET A 10 -5.000 -11.294 1.951 1.00 0.00 H new ATOM 0 HB2 MET A 10 -6.803 -13.519 1.679 1.00 0.00 H new ATOM 0 HB3 MET A 10 -5.198 -14.124 2.039 1.00 0.00 H new ATOM 0 HG2 MET A 10 -5.206 -13.292 4.152 1.00 0.00 H new ATOM 0 HG3 MET A 10 -5.982 -11.794 3.676 1.00 0.00 H new ATOM 0 HE1 MET A 10 -7.919 -14.474 6.381 1.00 0.00 H new ATOM 0 HE2 MET A 10 -6.316 -14.855 5.711 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.629 -13.250 6.411 1.00 0.00 H new ATOM 145 N GLN A 11 -3.761 -12.145 -0.644 1.00 0.00 N ATOM 146 CA GLN A 11 -2.576 -12.491 -1.416 1.00 0.00 C ATOM 147 C GLN A 11 -1.352 -11.802 -0.834 1.00 0.00 C ATOM 148 O GLN A 11 -0.699 -11.003 -1.506 1.00 0.00 O ATOM 149 CB GLN A 11 -2.758 -12.098 -2.883 1.00 0.00 C ATOM 150 CG GLN A 11 -2.131 -13.080 -3.857 1.00 0.00 C ATOM 151 CD GLN A 11 -2.907 -14.379 -3.954 1.00 0.00 C ATOM 152 OE1 GLN A 11 -3.261 -14.981 -2.941 1.00 0.00 O ATOM 153 NE2 GLN A 11 -3.176 -14.818 -5.179 1.00 0.00 N ATOM 0 H GLN A 11 -4.426 -11.551 -1.140 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.430 -13.570 -1.364 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.823 -12.015 -3.099 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.322 -11.112 -3.043 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.073 -12.621 -4.844 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -1.109 -13.294 -3.545 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.863 -14.287 -5.991 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.695 -15.686 -5.307 1.00 0.00 H new ATOM 162 N TYR A 12 -1.071 -12.120 0.425 1.00 0.00 N ATOM 163 CA TYR A 12 0.059 -11.552 1.157 1.00 0.00 C ATOM 164 C TYR A 12 1.123 -10.972 0.230 1.00 0.00 C ATOM 165 O TYR A 12 2.124 -11.624 -0.067 1.00 0.00 O ATOM 166 CB TYR A 12 0.686 -12.615 2.059 1.00 0.00 C ATOM 167 CG TYR A 12 1.044 -12.102 3.435 1.00 0.00 C ATOM 168 CD1 TYR A 12 0.194 -11.243 4.119 1.00 0.00 C ATOM 169 CD2 TYR A 12 2.233 -12.477 4.048 1.00 0.00 C ATOM 170 CE1 TYR A 12 0.518 -10.773 5.377 1.00 0.00 C ATOM 171 CE2 TYR A 12 2.563 -12.010 5.306 1.00 0.00 C ATOM 172 CZ TYR A 12 1.702 -11.159 5.965 1.00 0.00 C ATOM 173 OH TYR A 12 2.028 -10.692 7.218 1.00 0.00 O ATOM 0 H TYR A 12 -1.623 -12.782 0.971 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.330 -10.732 1.761 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.008 -13.450 2.160 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.584 -13.003 1.579 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.735 -10.938 3.660 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.910 -13.143 3.534 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.154 -10.106 5.897 1.00 0.00 H new ATOM 0 HE2 TYR A 12 3.491 -12.310 5.770 1.00 0.00 H new ATOM 0 HH TYR A 12 2.895 -11.060 7.489 1.00 0.00 H new ATOM 183 N ASP A 13 0.908 -9.733 -0.204 1.00 0.00 N ATOM 184 CA ASP A 13 1.852 -9.050 -1.072 1.00 0.00 C ATOM 185 C ASP A 13 2.385 -7.817 -0.360 1.00 0.00 C ATOM 186 O ASP A 13 2.205 -6.690 -0.822 1.00 0.00 O ATOM 187 CB ASP A 13 1.176 -8.650 -2.387 1.00 0.00 C ATOM 188 CG ASP A 13 1.857 -9.259 -3.597 1.00 0.00 C ATOM 189 OD1 ASP A 13 1.688 -10.476 -3.825 1.00 0.00 O ATOM 190 OD2 ASP A 13 2.558 -8.519 -4.319 1.00 0.00 O ATOM 0 H ASP A 13 0.083 -9.183 0.035 1.00 0.00 H new ATOM 0 HA ASP A 13 2.678 -9.722 -1.303 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.132 -8.963 -2.365 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.181 -7.564 -2.479 1.00 0.00 H new ATOM 195 N PRO A 14 3.038 -8.017 0.797 1.00 0.00 N ATOM 196 CA PRO A 14 3.583 -6.922 1.596 1.00 0.00 C ATOM 197 C PRO A 14 4.564 -6.061 0.814 1.00 0.00 C ATOM 198 O PRO A 14 5.752 -6.374 0.719 1.00 0.00 O ATOM 199 CB PRO A 14 4.283 -7.619 2.764 1.00 0.00 C ATOM 200 CG PRO A 14 4.438 -9.040 2.340 1.00 0.00 C ATOM 201 CD PRO A 14 3.283 -9.324 1.421 1.00 0.00 C ATOM 0 HA PRO A 14 2.799 -6.235 1.915 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.251 -7.163 2.971 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.693 -7.543 3.677 1.00 0.00 H new ATOM 0 HG2 PRO A 14 5.389 -9.194 1.831 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.425 -9.708 3.201 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.532 -10.085 0.682 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.410 -9.682 1.967 1.00 0.00 H new ATOM 209 N VAL A 15 4.050 -4.976 0.252 1.00 0.00 N ATOM 210 CA VAL A 15 4.846 -4.055 -0.527 1.00 0.00 C ATOM 211 C VAL A 15 5.295 -2.879 0.311 1.00 0.00 C ATOM 212 O VAL A 15 4.489 -2.195 0.943 1.00 0.00 O ATOM 213 CB VAL A 15 4.044 -3.539 -1.727 1.00 0.00 C ATOM 214 CG1 VAL A 15 3.586 -4.696 -2.600 1.00 0.00 C ATOM 215 CG2 VAL A 15 2.857 -2.711 -1.257 1.00 0.00 C ATOM 0 H VAL A 15 3.067 -4.714 0.327 1.00 0.00 H new ATOM 0 HA VAL A 15 5.725 -4.595 -0.878 1.00 0.00 H new ATOM 0 HB VAL A 15 4.690 -2.898 -2.326 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.018 -4.310 -3.447 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.455 -5.243 -2.965 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.955 -5.366 -2.015 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.298 -2.352 -2.122 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.207 -3.327 -0.635 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.214 -1.860 -0.677 1.00 0.00 H new ATOM 225 N CYS A 16 6.592 -2.651 0.295 1.00 0.00 N ATOM 226 CA CYS A 16 7.187 -1.562 1.028 1.00 0.00 C ATOM 227 C CYS A 16 7.004 -0.258 0.274 1.00 0.00 C ATOM 228 O CYS A 16 7.511 -0.090 -0.836 1.00 0.00 O ATOM 229 CB CYS A 16 8.654 -1.861 1.278 1.00 0.00 C ATOM 230 SG CYS A 16 9.115 -1.862 3.042 1.00 0.00 S ATOM 0 H CYS A 16 7.260 -3.218 -0.228 1.00 0.00 H new ATOM 0 HA CYS A 16 6.690 -1.455 1.992 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.895 -2.833 0.849 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.260 -1.122 0.754 1.00 0.00 H new ATOM 235 N GLY A 17 6.249 0.655 0.875 1.00 0.00 N ATOM 236 CA GLY A 17 5.984 1.917 0.238 1.00 0.00 C ATOM 237 C GLY A 17 6.768 3.056 0.829 1.00 0.00 C ATOM 238 O GLY A 17 6.939 3.150 2.061 1.00 0.00 O ATOM 0 H GLY A 17 5.819 0.537 1.792 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.217 1.837 -0.824 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.920 2.139 0.315 1.00 0.00 H new ATOM 242 N SER A 18 7.244 3.916 -0.073 1.00 0.00 N ATOM 243 CA SER A 18 8.025 5.079 0.291 1.00 0.00 C ATOM 244 C SER A 18 7.333 5.857 1.386 1.00 0.00 C ATOM 245 O SER A 18 6.477 6.706 1.127 1.00 0.00 O ATOM 246 CB SER A 18 8.268 5.974 -0.925 1.00 0.00 C ATOM 247 OG SER A 18 8.673 7.274 -0.532 1.00 0.00 O ATOM 0 H SER A 18 7.093 3.817 -1.077 1.00 0.00 H new ATOM 0 HA SER A 18 8.991 4.737 0.662 1.00 0.00 H new ATOM 0 HB2 SER A 18 9.033 5.528 -1.561 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.357 6.038 -1.520 1.00 0.00 H new ATOM 0 HG SER A 18 8.823 7.825 -1.329 1.00 0.00 H new ATOM 253 N ASP A 19 7.721 5.534 2.602 1.00 0.00 N ATOM 254 CA ASP A 19 7.181 6.155 3.798 1.00 0.00 C ATOM 255 C ASP A 19 7.688 5.403 5.017 1.00 0.00 C ATOM 256 O ASP A 19 7.804 5.959 6.110 1.00 0.00 O ATOM 257 CB ASP A 19 5.651 6.146 3.772 1.00 0.00 C ATOM 258 CG ASP A 19 5.048 6.896 4.943 1.00 0.00 C ATOM 259 OD1 ASP A 19 5.630 6.839 6.047 1.00 0.00 O ATOM 260 OD2 ASP A 19 3.997 7.542 4.755 1.00 0.00 O ATOM 0 H ASP A 19 8.429 4.824 2.792 1.00 0.00 H new ATOM 0 HA ASP A 19 7.510 7.193 3.841 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.304 6.593 2.840 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.296 5.115 3.783 1.00 0.00 H new ATOM 265 N GLY A 20 7.988 4.124 4.810 1.00 0.00 N ATOM 266 CA GLY A 20 8.479 3.288 5.876 1.00 0.00 C ATOM 267 C GLY A 20 7.437 2.294 6.318 1.00 0.00 C ATOM 268 O GLY A 20 7.363 1.952 7.499 1.00 0.00 O ATOM 0 H GLY A 20 7.896 3.653 3.910 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.372 2.758 5.543 1.00 0.00 H new ATOM 0 HA3 GLY A 20 8.774 3.909 6.722 1.00 0.00 H new ATOM 272 N ILE A 21 6.606 1.836 5.381 1.00 0.00 N ATOM 273 CA ILE A 21 5.555 0.888 5.740 1.00 0.00 C ATOM 274 C ILE A 21 5.413 -0.252 4.736 1.00 0.00 C ATOM 275 O ILE A 21 5.347 -0.030 3.527 1.00 0.00 O ATOM 276 CB ILE A 21 4.196 1.603 5.880 1.00 0.00 C ATOM 277 CG1 ILE A 21 4.205 2.531 7.097 1.00 0.00 C ATOM 278 CG2 ILE A 21 3.066 0.589 5.993 1.00 0.00 C ATOM 279 CD1 ILE A 21 4.362 1.801 8.412 1.00 0.00 C ATOM 0 H ILE A 21 6.638 2.097 4.396 1.00 0.00 H new ATOM 0 HA ILE A 21 5.854 0.458 6.696 1.00 0.00 H new ATOM 0 HB ILE A 21 4.030 2.204 4.986 1.00 0.00 H new ATOM 0 HG12 ILE A 21 5.018 3.249 6.990 1.00 0.00 H new ATOM 0 HG13 ILE A 21 3.276 3.101 7.116 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.115 1.113 6.091 1.00 0.00 H new ATOM 0 HG22 ILE A 21 3.046 -0.035 5.099 1.00 0.00 H new ATOM 0 HG23 ILE A 21 3.226 -0.038 6.870 1.00 0.00 H new ATOM 0 HD11 ILE A 21 4.360 2.521 9.230 1.00 0.00 H new ATOM 0 HD12 ILE A 21 3.535 1.102 8.541 1.00 0.00 H new ATOM 0 HD13 ILE A 21 5.304 1.253 8.414 1.00 0.00 H new ATOM 291 N THR A 22 5.323 -1.476 5.260 1.00 0.00 N ATOM 292 CA THR A 22 5.141 -2.657 4.427 1.00 0.00 C ATOM 293 C THR A 22 3.657 -2.989 4.351 1.00 0.00 C ATOM 294 O THR A 22 3.090 -3.576 5.273 1.00 0.00 O ATOM 295 CB THR A 22 5.917 -3.853 4.976 1.00 0.00 C ATOM 296 OG1 THR A 22 7.137 -3.437 5.564 1.00 0.00 O ATOM 297 CG2 THR A 22 6.242 -4.879 3.915 1.00 0.00 C ATOM 0 H THR A 22 5.374 -1.671 6.260 1.00 0.00 H new ATOM 0 HA THR A 22 5.527 -2.442 3.431 1.00 0.00 H new ATOM 0 HB THR A 22 5.264 -4.310 5.719 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.689 -2.989 4.890 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.793 -5.705 4.364 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.317 -5.256 3.478 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.850 -4.418 3.137 1.00 0.00 H new ATOM 305 N TYR A 23 3.034 -2.575 3.262 1.00 0.00 N ATOM 306 CA TYR A 23 1.608 -2.779 3.060 1.00 0.00 C ATOM 307 C TYR A 23 1.293 -4.191 2.585 1.00 0.00 C ATOM 308 O TYR A 23 1.806 -4.639 1.567 1.00 0.00 O ATOM 309 CB TYR A 23 1.118 -1.736 2.071 1.00 0.00 C ATOM 310 CG TYR A 23 1.578 -0.349 2.461 1.00 0.00 C ATOM 311 CD1 TYR A 23 0.854 0.419 3.365 1.00 0.00 C ATOM 312 CD2 TYR A 23 2.762 0.176 1.953 1.00 0.00 C ATOM 313 CE1 TYR A 23 1.293 1.676 3.741 1.00 0.00 C ATOM 314 CE2 TYR A 23 3.208 1.428 2.331 1.00 0.00 C ATOM 315 CZ TYR A 23 2.469 2.175 3.223 1.00 0.00 C ATOM 316 OH TYR A 23 2.909 3.422 3.603 1.00 0.00 O ATOM 0 H TYR A 23 3.499 -2.090 2.495 1.00 0.00 H new ATOM 0 HA TYR A 23 1.088 -2.663 4.011 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.486 -1.976 1.074 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.029 -1.760 2.023 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -0.064 0.029 3.780 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.342 -0.405 1.251 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.716 2.265 4.439 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.131 1.819 1.929 1.00 0.00 H new ATOM 0 HH TYR A 23 2.594 3.618 4.510 1.00 0.00 H new ATOM 326 N GLY A 24 0.428 -4.872 3.335 1.00 0.00 N ATOM 327 CA GLY A 24 0.036 -6.232 3.005 1.00 0.00 C ATOM 328 C GLY A 24 -0.140 -6.435 1.522 1.00 0.00 C ATOM 329 O GLY A 24 0.026 -7.539 1.009 1.00 0.00 O ATOM 0 H GLY A 24 -0.013 -4.499 4.176 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.791 -6.925 3.377 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.897 -6.472 3.515 1.00 0.00 H new ATOM 333 N ASN A 25 -0.466 -5.357 0.836 1.00 0.00 N ATOM 334 CA ASN A 25 -0.655 -5.399 -0.607 1.00 0.00 C ATOM 335 C ASN A 25 -0.866 -3.998 -1.171 1.00 0.00 C ATOM 336 O ASN A 25 -1.386 -3.113 -0.492 1.00 0.00 O ATOM 337 CB ASN A 25 -1.828 -6.313 -0.983 1.00 0.00 C ATOM 338 CG ASN A 25 -2.925 -6.333 0.063 1.00 0.00 C ATOM 339 OD1 ASN A 25 -3.472 -5.290 0.419 1.00 0.00 O ATOM 340 ND2 ASN A 25 -3.261 -7.524 0.555 1.00 0.00 N ATOM 0 H ASN A 25 -0.607 -4.437 1.253 1.00 0.00 H new ATOM 0 HA ASN A 25 0.252 -5.812 -1.048 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.247 -5.984 -1.934 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -1.457 -7.327 -1.132 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.999 -7.597 1.256 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.781 -8.364 0.231 1.00 0.00 H new ATOM 347 N ALA A 26 -0.455 -3.806 -2.419 1.00 0.00 N ATOM 348 CA ALA A 26 -0.591 -2.516 -3.088 1.00 0.00 C ATOM 349 C ALA A 26 -1.994 -1.963 -2.896 1.00 0.00 C ATOM 350 O ALA A 26 -2.210 -0.751 -2.932 1.00 0.00 O ATOM 351 CB ALA A 26 -0.267 -2.650 -4.568 1.00 0.00 C ATOM 0 H ALA A 26 -0.022 -4.531 -2.991 1.00 0.00 H new ATOM 0 HA ALA A 26 0.117 -1.818 -2.642 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.373 -1.680 -5.053 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.757 -3.005 -4.686 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.953 -3.362 -5.028 1.00 0.00 H new ATOM 357 N CYS A 27 -2.940 -2.864 -2.667 1.00 0.00 N ATOM 358 CA CYS A 27 -4.323 -2.472 -2.438 1.00 0.00 C ATOM 359 C CYS A 27 -4.438 -1.884 -1.047 1.00 0.00 C ATOM 360 O CYS A 27 -4.887 -0.753 -0.875 1.00 0.00 O ATOM 361 CB CYS A 27 -5.264 -3.660 -2.610 1.00 0.00 C ATOM 362 SG CYS A 27 -6.050 -3.737 -4.255 1.00 0.00 S ATOM 0 H CYS A 27 -2.775 -3.870 -2.635 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.615 -1.723 -3.174 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.707 -4.581 -2.439 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.041 -3.611 -1.847 1.00 0.00 H new ATOM 367 N MET A 28 -3.960 -2.627 -0.056 1.00 0.00 N ATOM 368 CA MET A 28 -3.945 -2.122 1.304 1.00 0.00 C ATOM 369 C MET A 28 -3.363 -0.732 1.235 1.00 0.00 C ATOM 370 O MET A 28 -3.844 0.212 1.862 1.00 0.00 O ATOM 371 CB MET A 28 -3.064 -2.997 2.180 1.00 0.00 C ATOM 372 CG MET A 28 -3.770 -4.227 2.722 1.00 0.00 C ATOM 373 SD MET A 28 -4.001 -4.162 4.509 1.00 0.00 S ATOM 374 CE MET A 28 -5.199 -5.471 4.745 1.00 0.00 C ATOM 0 H MET A 28 -3.583 -3.568 -0.169 1.00 0.00 H new ATOM 0 HA MET A 28 -4.948 -2.119 1.731 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.194 -3.313 1.604 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.695 -2.403 3.016 1.00 0.00 H new ATOM 0 HG2 MET A 28 -4.741 -4.327 2.237 1.00 0.00 H new ATOM 0 HG3 MET A 28 -3.193 -5.115 2.466 1.00 0.00 H new ATOM 0 HE1 MET A 28 -6.011 -5.112 5.378 1.00 0.00 H new ATOM 0 HE2 MET A 28 -5.600 -5.776 3.778 1.00 0.00 H new ATOM 0 HE3 MET A 28 -4.717 -6.324 5.223 1.00 0.00 H new ATOM 384 N LEU A 29 -2.334 -0.634 0.403 1.00 0.00 N ATOM 385 CA LEU A 29 -1.660 0.612 0.141 1.00 0.00 C ATOM 386 C LEU A 29 -2.670 1.645 -0.276 1.00 0.00 C ATOM 387 O LEU A 29 -2.765 2.722 0.306 1.00 0.00 O ATOM 388 CB LEU A 29 -0.663 0.409 -0.986 1.00 0.00 C ATOM 389 CG LEU A 29 0.787 0.741 -0.655 1.00 0.00 C ATOM 390 CD1 LEU A 29 1.500 1.209 -1.907 1.00 0.00 C ATOM 391 CD2 LEU A 29 0.877 1.813 0.420 1.00 0.00 C ATOM 0 H LEU A 29 -1.948 -1.428 -0.108 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.142 0.946 1.040 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.714 -0.631 -1.308 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.972 1.020 -1.834 1.00 0.00 H new ATOM 0 HG LEU A 29 1.265 -0.161 -0.273 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.537 1.446 -1.668 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.472 0.420 -2.658 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.005 2.099 -2.297 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.924 2.027 0.633 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.385 2.721 0.071 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.387 1.460 1.327 1.00 0.00 H new ATOM 403 N LEU A 30 -3.436 1.291 -1.289 1.00 0.00 N ATOM 404 CA LEU A 30 -4.465 2.173 -1.777 1.00 0.00 C ATOM 405 C LEU A 30 -5.285 2.660 -0.595 1.00 0.00 C ATOM 406 O LEU A 30 -5.739 3.805 -0.566 1.00 0.00 O ATOM 407 CB LEU A 30 -5.348 1.454 -2.795 1.00 0.00 C ATOM 408 CG LEU A 30 -4.835 1.489 -4.236 1.00 0.00 C ATOM 409 CD1 LEU A 30 -5.524 0.424 -5.076 1.00 0.00 C ATOM 410 CD2 LEU A 30 -5.048 2.868 -4.842 1.00 0.00 C ATOM 0 H LEU A 30 -3.362 0.403 -1.785 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.013 3.027 -2.282 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -5.456 0.413 -2.489 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.343 1.899 -2.769 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.766 1.278 -4.226 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.146 0.465 -6.097 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.322 -0.560 -4.653 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.599 0.603 -5.080 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.678 2.876 -5.867 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.112 3.107 -4.838 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.508 3.611 -4.255 1.00 0.00 H new ATOM 422 N CYS A 31 -5.435 1.791 0.409 1.00 0.00 N ATOM 423 CA CYS A 31 -6.163 2.164 1.612 1.00 0.00 C ATOM 424 C CYS A 31 -5.281 3.052 2.472 1.00 0.00 C ATOM 425 O CYS A 31 -5.764 3.925 3.187 1.00 0.00 O ATOM 426 CB CYS A 31 -6.601 0.933 2.401 1.00 0.00 C ATOM 427 SG CYS A 31 -8.049 1.223 3.470 1.00 0.00 S ATOM 0 H CYS A 31 -5.066 0.840 0.409 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.063 2.706 1.322 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.832 0.128 1.703 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.769 0.592 3.017 1.00 0.00 H new ATOM 432 N ALA A 32 -3.974 2.833 2.370 1.00 0.00 N ATOM 433 CA ALA A 32 -3.003 3.626 3.102 1.00 0.00 C ATOM 434 C ALA A 32 -3.043 5.060 2.598 1.00 0.00 C ATOM 435 O ALA A 32 -3.258 5.996 3.364 1.00 0.00 O ATOM 436 CB ALA A 32 -1.608 3.040 2.944 1.00 0.00 C ATOM 0 H ALA A 32 -3.565 2.107 1.782 1.00 0.00 H new ATOM 0 HA ALA A 32 -3.253 3.613 4.163 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -0.893 3.647 3.499 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -1.596 2.021 3.330 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.334 3.031 1.889 1.00 0.00 H new ATOM 442 N SER A 33 -2.852 5.218 1.294 1.00 0.00 N ATOM 443 CA SER A 33 -2.889 6.532 0.669 1.00 0.00 C ATOM 444 C SER A 33 -4.272 7.163 0.826 1.00 0.00 C ATOM 445 O SER A 33 -4.437 8.373 0.665 1.00 0.00 O ATOM 446 CB SER A 33 -2.550 6.412 -0.817 1.00 0.00 C ATOM 447 OG SER A 33 -1.566 7.359 -1.196 1.00 0.00 O ATOM 0 H SER A 33 -2.670 4.450 0.648 1.00 0.00 H new ATOM 0 HA SER A 33 -2.153 7.168 1.161 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.191 5.405 -1.031 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.451 6.562 -1.412 1.00 0.00 H new ATOM 0 HG SER A 33 -1.367 7.259 -2.150 1.00 0.00 H new ATOM 453 N ALA A 34 -5.265 6.326 1.117 1.00 0.00 N ATOM 454 CA ALA A 34 -6.643 6.787 1.266 1.00 0.00 C ATOM 455 C ALA A 34 -6.987 7.191 2.700 1.00 0.00 C ATOM 456 O ALA A 34 -7.647 8.205 2.925 1.00 0.00 O ATOM 457 CB ALA A 34 -7.599 5.701 0.795 1.00 0.00 C ATOM 0 H ALA A 34 -5.141 5.323 1.255 1.00 0.00 H new ATOM 0 HA ALA A 34 -6.748 7.681 0.651 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -8.626 6.047 0.907 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -7.405 5.475 -0.253 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.452 4.802 1.393 1.00 0.00 H new ATOM 463 N ARG A 35 -6.571 6.378 3.661 1.00 0.00 N ATOM 464 CA ARG A 35 -6.873 6.634 5.067 1.00 0.00 C ATOM 465 C ARG A 35 -5.714 7.316 5.797 1.00 0.00 C ATOM 466 O ARG A 35 -5.858 7.719 6.952 1.00 0.00 O ATOM 467 CB ARG A 35 -7.255 5.313 5.759 1.00 0.00 C ATOM 468 CG ARG A 35 -6.694 5.139 7.165 1.00 0.00 C ATOM 469 CD ARG A 35 -5.213 4.797 7.136 1.00 0.00 C ATOM 470 NE ARG A 35 -4.434 5.636 8.043 1.00 0.00 N ATOM 471 CZ ARG A 35 -3.285 5.255 8.595 1.00 0.00 C ATOM 472 NH1 ARG A 35 -2.790 4.051 8.340 1.00 0.00 N ATOM 473 NH2 ARG A 35 -2.630 6.077 9.402 1.00 0.00 N ATOM 0 H ARG A 35 -6.023 5.534 3.495 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.715 7.325 5.109 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -8.342 5.246 5.806 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -6.911 4.484 5.141 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.846 6.056 7.734 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -7.241 4.350 7.681 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -5.079 3.750 7.407 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.835 4.914 6.120 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.791 6.565 8.265 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.290 3.415 7.719 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -1.909 3.761 8.765 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.007 7.004 9.601 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -1.749 5.783 9.824 1.00 0.00 H new ATOM 487 N SER A 36 -4.571 7.453 5.137 1.00 0.00 N ATOM 488 CA SER A 36 -3.424 8.087 5.758 1.00 0.00 C ATOM 489 C SER A 36 -3.483 9.603 5.574 1.00 0.00 C ATOM 490 O SER A 36 -4.278 10.281 6.224 1.00 0.00 O ATOM 491 CB SER A 36 -2.130 7.511 5.178 1.00 0.00 C ATOM 492 OG SER A 36 -0.990 8.101 5.781 1.00 0.00 O ATOM 0 H SER A 36 -4.418 7.135 4.180 1.00 0.00 H new ATOM 0 HA SER A 36 -3.442 7.881 6.828 1.00 0.00 H new ATOM 0 HB2 SER A 36 -2.108 6.432 5.331 1.00 0.00 H new ATOM 0 HB3 SER A 36 -2.104 7.680 4.102 1.00 0.00 H new ATOM 0 HG SER A 36 -0.178 7.714 5.393 1.00 0.00 H new ATOM 498 N ASP A 37 -2.649 10.129 4.686 1.00 0.00 N ATOM 499 CA ASP A 37 -2.623 11.561 4.422 1.00 0.00 C ATOM 500 C ASP A 37 -1.536 11.899 3.408 1.00 0.00 C ATOM 501 O ASP A 37 -1.643 12.879 2.669 1.00 0.00 O ATOM 502 CB ASP A 37 -2.392 12.340 5.718 1.00 0.00 C ATOM 503 CG ASP A 37 -2.928 13.756 5.641 1.00 0.00 C ATOM 504 OD1 ASP A 37 -3.158 14.244 4.514 1.00 0.00 O ATOM 505 OD2 ASP A 37 -3.121 14.376 6.707 1.00 0.00 O ATOM 0 H ASP A 37 -1.983 9.586 4.137 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.589 11.849 4.007 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -2.872 11.816 6.545 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -1.325 12.369 5.936 1.00 0.00 H new ATOM 510 N THR A 38 -0.486 11.084 3.385 1.00 0.00 N ATOM 511 CA THR A 38 0.629 11.296 2.470 1.00 0.00 C ATOM 512 C THR A 38 0.637 10.248 1.366 1.00 0.00 C ATOM 513 O THR A 38 0.387 9.067 1.611 1.00 0.00 O ATOM 514 CB THR A 38 1.955 11.260 3.231 1.00 0.00 C ATOM 515 OG1 THR A 38 2.991 10.752 2.411 1.00 0.00 O ATOM 516 CG2 THR A 38 1.903 10.410 4.483 1.00 0.00 C ATOM 0 H THR A 38 -0.384 10.270 3.991 1.00 0.00 H new ATOM 0 HA THR A 38 0.506 12.277 2.012 1.00 0.00 H new ATOM 0 HB THR A 38 2.150 12.293 3.519 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.831 10.739 2.916 1.00 0.00 H new ATOM 0 HG21 THR A 38 2.875 10.427 4.975 1.00 0.00 H new ATOM 0 HG22 THR A 38 1.146 10.806 5.160 1.00 0.00 H new ATOM 0 HG23 THR A 38 1.650 9.384 4.216 1.00 0.00 H new ATOM 524 N PRO A 39 0.928 10.673 0.129 1.00 0.00 N ATOM 525 CA PRO A 39 0.972 9.777 -1.027 1.00 0.00 C ATOM 526 C PRO A 39 2.214 8.893 -1.028 1.00 0.00 C ATOM 527 O PRO A 39 3.243 9.255 -1.602 1.00 0.00 O ATOM 528 CB PRO A 39 1.003 10.741 -2.212 1.00 0.00 C ATOM 529 CG PRO A 39 1.654 11.970 -1.678 1.00 0.00 C ATOM 530 CD PRO A 39 1.236 12.068 -0.235 1.00 0.00 C ATOM 0 HA PRO A 39 0.131 9.084 -1.041 1.00 0.00 H new ATOM 0 HB2 PRO A 39 1.566 10.325 -3.047 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -0.002 10.952 -2.578 1.00 0.00 H new ATOM 0 HG2 PRO A 39 2.739 11.907 -1.767 1.00 0.00 H new ATOM 0 HG3 PRO A 39 1.339 12.852 -2.236 1.00 0.00 H new ATOM 0 HD2 PRO A 39 2.032 12.479 0.386 1.00 0.00 H new ATOM 0 HD3 PRO A 39 0.368 12.716 -0.111 1.00 0.00 H new ATOM 538 N ILE A 40 2.115 7.730 -0.393 1.00 0.00 N ATOM 539 CA ILE A 40 3.230 6.799 -0.336 1.00 0.00 C ATOM 540 C ILE A 40 3.702 6.451 -1.740 1.00 0.00 C ATOM 541 O ILE A 40 2.941 6.562 -2.701 1.00 0.00 O ATOM 542 CB ILE A 40 2.832 5.507 0.396 1.00 0.00 C ATOM 543 CG1 ILE A 40 1.686 4.812 -0.351 1.00 0.00 C ATOM 544 CG2 ILE A 40 2.452 5.813 1.840 1.00 0.00 C ATOM 545 CD1 ILE A 40 0.319 5.021 0.271 1.00 0.00 C ATOM 0 H ILE A 40 1.274 7.412 0.088 1.00 0.00 H new ATOM 0 HA ILE A 40 4.038 7.283 0.213 1.00 0.00 H new ATOM 0 HB ILE A 40 3.684 4.827 0.414 1.00 0.00 H new ATOM 0 HG12 ILE A 40 1.664 5.175 -1.378 1.00 0.00 H new ATOM 0 HG13 ILE A 40 1.892 3.743 -0.395 1.00 0.00 H new ATOM 0 HG21 ILE A 40 2.172 4.889 2.346 1.00 0.00 H new ATOM 0 HG22 ILE A 40 3.302 6.265 2.352 1.00 0.00 H new ATOM 0 HG23 ILE A 40 1.610 6.505 1.856 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -0.433 4.497 -0.319 1.00 0.00 H new ATOM 0 HD12 ILE A 40 0.319 4.631 1.289 1.00 0.00 H new ATOM 0 HD13 ILE A 40 0.087 6.086 0.291 1.00 0.00 H new ATOM 557 N GLU A 41 4.954 6.032 -1.864 1.00 0.00 N ATOM 558 CA GLU A 41 5.498 5.677 -3.169 1.00 0.00 C ATOM 559 C GLU A 41 6.267 4.366 -3.105 1.00 0.00 C ATOM 560 O GLU A 41 7.435 4.337 -2.719 1.00 0.00 O ATOM 561 CB GLU A 41 6.395 6.797 -3.694 1.00 0.00 C ATOM 562 CG GLU A 41 5.635 7.850 -4.483 1.00 0.00 C ATOM 563 CD GLU A 41 6.497 9.040 -4.856 1.00 0.00 C ATOM 564 OE1 GLU A 41 7.494 9.296 -4.148 1.00 0.00 O ATOM 565 OE2 GLU A 41 6.175 9.716 -5.855 1.00 0.00 O ATOM 0 H GLU A 41 5.606 5.930 -1.087 1.00 0.00 H new ATOM 0 HA GLU A 41 4.664 5.544 -3.858 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.899 7.275 -2.854 1.00 0.00 H new ATOM 0 HB3 GLU A 41 7.170 6.366 -4.328 1.00 0.00 H new ATOM 0 HG2 GLU A 41 5.234 7.399 -5.391 1.00 0.00 H new ATOM 0 HG3 GLU A 41 4.784 8.194 -3.895 1.00 0.00 H new ATOM 572 N LEU A 42 5.598 3.280 -3.482 1.00 0.00 N ATOM 573 CA LEU A 42 6.210 1.957 -3.462 1.00 0.00 C ATOM 574 C LEU A 42 7.689 2.027 -3.788 1.00 0.00 C ATOM 575 O LEU A 42 8.136 2.888 -4.548 1.00 0.00 O ATOM 576 CB LEU A 42 5.515 1.025 -4.448 1.00 0.00 C ATOM 577 CG LEU A 42 4.725 -0.132 -3.827 1.00 0.00 C ATOM 578 CD1 LEU A 42 5.571 -1.394 -3.804 1.00 0.00 C ATOM 579 CD2 LEU A 42 4.253 0.218 -2.423 1.00 0.00 C ATOM 0 H LEU A 42 4.631 3.291 -3.805 1.00 0.00 H new ATOM 0 HA LEU A 42 6.095 1.562 -2.452 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.835 1.617 -5.061 1.00 0.00 H new ATOM 0 HB3 LEU A 42 6.267 0.608 -5.118 1.00 0.00 H new ATOM 0 HG LEU A 42 3.843 -0.311 -4.443 1.00 0.00 H new ATOM 0 HD11 LEU A 42 4.998 -2.208 -3.360 1.00 0.00 H new ATOM 0 HD12 LEU A 42 5.853 -1.662 -4.822 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.470 -1.219 -3.213 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.695 -0.621 -2.007 1.00 0.00 H new ATOM 0 HD22 LEU A 42 5.116 0.429 -1.791 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.609 1.097 -2.464 1.00 0.00 H new ATOM 591 N VAL A 43 8.442 1.107 -3.209 1.00 0.00 N ATOM 592 CA VAL A 43 9.880 1.052 -3.437 1.00 0.00 C ATOM 593 C VAL A 43 10.354 -0.389 -3.603 1.00 0.00 C ATOM 594 O VAL A 43 11.197 -0.678 -4.452 1.00 0.00 O ATOM 595 CB VAL A 43 10.656 1.737 -2.298 1.00 0.00 C ATOM 596 CG1 VAL A 43 10.371 1.063 -0.968 1.00 0.00 C ATOM 597 CG2 VAL A 43 12.146 1.753 -2.603 1.00 0.00 C ATOM 0 H VAL A 43 8.085 0.389 -2.579 1.00 0.00 H new ATOM 0 HA VAL A 43 10.082 1.593 -4.361 1.00 0.00 H new ATOM 0 HB VAL A 43 10.318 2.770 -2.222 1.00 0.00 H new ATOM 0 HG11 VAL A 43 10.931 1.565 -0.179 1.00 0.00 H new ATOM 0 HG12 VAL A 43 9.304 1.123 -0.751 1.00 0.00 H new ATOM 0 HG13 VAL A 43 10.673 0.017 -1.018 1.00 0.00 H new ATOM 0 HG21 VAL A 43 12.679 2.241 -1.787 1.00 0.00 H new ATOM 0 HG22 VAL A 43 12.506 0.730 -2.711 1.00 0.00 H new ATOM 0 HG23 VAL A 43 12.322 2.300 -3.530 1.00 0.00 H new ATOM 607 N HIS A 44 9.784 -1.295 -2.816 1.00 0.00 N ATOM 608 CA HIS A 44 10.124 -2.709 -2.905 1.00 0.00 C ATOM 609 C HIS A 44 8.924 -3.561 -2.526 1.00 0.00 C ATOM 610 O HIS A 44 8.403 -3.447 -1.420 1.00 0.00 O ATOM 611 CB HIS A 44 11.321 -3.059 -2.019 1.00 0.00 C ATOM 612 CG HIS A 44 11.809 -1.925 -1.182 1.00 0.00 C ATOM 613 ND1 HIS A 44 12.698 -0.980 -1.640 1.00 0.00 N ATOM 614 CD2 HIS A 44 11.534 -1.594 0.098 1.00 0.00 C ATOM 615 CE1 HIS A 44 12.952 -0.116 -0.677 1.00 0.00 C ATOM 616 NE2 HIS A 44 12.258 -0.464 0.388 1.00 0.00 N ATOM 0 H HIS A 44 9.083 -1.074 -2.108 1.00 0.00 H new ATOM 0 HA HIS A 44 10.403 -2.919 -3.937 1.00 0.00 H new ATOM 0 HB2 HIS A 44 11.046 -3.887 -1.366 1.00 0.00 H new ATOM 0 HB3 HIS A 44 12.138 -3.408 -2.651 1.00 0.00 H new ATOM 0 HD2 HIS A 44 10.869 -2.119 0.768 1.00 0.00 H new ATOM 0 HE1 HIS A 44 13.616 0.733 -0.749 1.00 0.00 H new ATOM 0 HE2 HIS A 44 12.259 0.026 1.282 1.00 0.00 H new ATOM 625 N LYS A 45 8.481 -4.401 -3.456 1.00 0.00 N ATOM 626 CA LYS A 45 7.328 -5.268 -3.228 1.00 0.00 C ATOM 627 C LYS A 45 7.651 -6.375 -2.228 1.00 0.00 C ATOM 628 O LYS A 45 7.629 -7.558 -2.567 1.00 0.00 O ATOM 629 CB LYS A 45 6.853 -5.880 -4.547 1.00 0.00 C ATOM 630 CG LYS A 45 6.697 -4.865 -5.665 1.00 0.00 C ATOM 631 CD LYS A 45 7.017 -5.474 -7.021 1.00 0.00 C ATOM 632 CE LYS A 45 6.129 -6.671 -7.317 1.00 0.00 C ATOM 633 NZ LYS A 45 6.405 -7.248 -8.663 1.00 0.00 N ATOM 0 H LYS A 45 8.904 -4.501 -4.379 1.00 0.00 H new ATOM 0 HA LYS A 45 6.531 -4.654 -2.809 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.563 -6.646 -4.859 1.00 0.00 H new ATOM 0 HB3 LYS A 45 5.897 -6.378 -4.384 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.677 -4.481 -5.669 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.356 -4.016 -5.482 1.00 0.00 H new ATOM 0 HD2 LYS A 45 6.887 -4.722 -7.799 1.00 0.00 H new ATOM 0 HD3 LYS A 45 8.063 -5.780 -7.046 1.00 0.00 H new ATOM 0 HE2 LYS A 45 6.284 -7.435 -6.556 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.083 -6.370 -7.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.779 -8.062 -8.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 6.233 -6.527 -9.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 7.396 -7.558 -8.711 1.00 0.00 H new ATOM 647 N GLY A 46 7.945 -5.981 -0.994 1.00 0.00 N ATOM 648 CA GLY A 46 8.263 -6.935 0.044 1.00 0.00 C ATOM 649 C GLY A 46 8.494 -6.242 1.366 1.00 0.00 C ATOM 650 O GLY A 46 8.063 -5.105 1.555 1.00 0.00 O ATOM 0 H GLY A 46 7.968 -5.006 -0.695 1.00 0.00 H new ATOM 0 HA2 GLY A 46 7.449 -7.654 0.144 1.00 0.00 H new ATOM 0 HA3 GLY A 46 9.153 -7.498 -0.236 1.00 0.00 H new ATOM 654 N ARG A 47 9.177 -6.910 2.283 1.00 0.00 N ATOM 655 CA ARG A 47 9.455 -6.319 3.581 1.00 0.00 C ATOM 656 C ARG A 47 10.768 -5.558 3.548 1.00 0.00 C ATOM 657 O ARG A 47 11.686 -5.838 4.319 1.00 0.00 O ATOM 658 CB ARG A 47 9.483 -7.392 4.666 1.00 0.00 C ATOM 659 CG ARG A 47 8.212 -8.222 4.716 1.00 0.00 C ATOM 660 CD ARG A 47 7.809 -8.543 6.146 1.00 0.00 C ATOM 661 NE ARG A 47 7.417 -7.347 6.890 1.00 0.00 N ATOM 662 CZ ARG A 47 6.940 -7.376 8.130 1.00 0.00 C ATOM 663 NH1 ARG A 47 6.799 -8.535 8.759 1.00 0.00 N ATOM 664 NH2 ARG A 47 6.604 -6.249 8.743 1.00 0.00 N ATOM 0 H ARG A 47 9.545 -7.852 2.154 1.00 0.00 H new ATOM 0 HA ARG A 47 8.656 -5.616 3.817 1.00 0.00 H new ATOM 0 HB2 ARG A 47 10.334 -8.051 4.495 1.00 0.00 H new ATOM 0 HB3 ARG A 47 9.638 -6.917 5.635 1.00 0.00 H new ATOM 0 HG2 ARG A 47 7.404 -7.682 4.222 1.00 0.00 H new ATOM 0 HG3 ARG A 47 8.360 -9.149 4.162 1.00 0.00 H new ATOM 0 HD2 ARG A 47 6.981 -9.252 6.138 1.00 0.00 H new ATOM 0 HD3 ARG A 47 8.640 -9.030 6.656 1.00 0.00 H new ATOM 0 HE ARG A 47 7.515 -6.441 6.432 1.00 0.00 H new ATOM 0 HH11 ARG A 47 7.057 -9.404 8.291 1.00 0.00 H new ATOM 0 HH12 ARG A 47 6.433 -8.557 9.711 1.00 0.00 H new ATOM 0 HH21 ARG A 47 6.711 -5.356 8.263 1.00 0.00 H new ATOM 0 HH22 ARG A 47 6.238 -6.276 9.695 1.00 0.00 H new ATOM 678 N CYS A 48 10.840 -4.583 2.653 1.00 0.00 N ATOM 679 CA CYS A 48 12.026 -3.760 2.514 1.00 0.00 C ATOM 680 C CYS A 48 13.296 -4.593 2.671 1.00 0.00 C ATOM 681 O CYS A 48 13.834 -4.641 3.797 1.00 0.00 O ATOM 682 CB CYS A 48 11.994 -2.647 3.555 1.00 0.00 C ATOM 683 SG CYS A 48 11.027 -1.185 3.061 1.00 0.00 S ATOM 684 OXT CYS A 48 13.739 -5.190 1.667 1.00 0.00 O ATOM 0 H CYS A 48 10.085 -4.344 2.010 1.00 0.00 H new ATOM 0 HA CYS A 48 12.034 -3.326 1.514 1.00 0.00 H new ATOM 0 HB2 CYS A 48 11.581 -3.045 4.482 1.00 0.00 H new ATOM 0 HB3 CYS A 48 13.017 -2.336 3.769 1.00 0.00 H new TER 689 CYS A 48