USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=9 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+ -128:sc= -0.66 (180deg=-2.39!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.428! USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.0931 X(o=-0.093,f=0) 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 -34:sc= 1.39 USER MOD Single : A 23 TYR OH : rot 172:sc= -2.81! USER MOD Single : A 25 ASN : amide:sc= -9.02! C(o=-9!,f=-19!) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot -121:sc= -2.04! USER MOD Single : A 36 SER OG : rot -68:sc= 0.236 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -12.8! C(o=-13!,f=-9.8!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -5.171 6.126 -5.070 1.00 0.00 N ATOM 2 CA LYS A 1 -5.766 7.460 -5.341 1.00 0.00 C ATOM 3 C LYS A 1 -7.172 7.564 -4.750 1.00 0.00 C ATOM 4 O LYS A 1 -7.393 8.295 -3.786 1.00 0.00 O ATOM 5 CB LYS A 1 -5.781 7.683 -6.861 1.00 0.00 C ATOM 6 CG LYS A 1 -6.800 8.710 -7.340 1.00 0.00 C ATOM 7 CD LYS A 1 -6.207 10.109 -7.374 1.00 0.00 C ATOM 8 CE LYS A 1 -7.248 11.163 -7.036 1.00 0.00 C ATOM 9 NZ LYS A 1 -6.708 12.205 -6.119 1.00 0.00 N ATOM 0 H1 LYS A 1 -4.233 6.246 -4.638 1.00 0.00 H new ATOM 0 H2 LYS A 1 -5.787 5.597 -4.420 1.00 0.00 H new ATOM 0 H3 LYS A 1 -5.077 5.600 -5.962 1.00 0.00 H new ATOM 0 HA LYS A 1 -5.167 8.236 -4.865 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -4.788 8.000 -7.179 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -5.984 6.732 -7.353 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.152 8.438 -8.335 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.668 8.698 -6.681 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.380 10.172 -6.666 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.795 10.307 -8.364 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.598 11.634 -7.954 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.111 10.685 -6.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.450 12.905 -5.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.397 11.760 -5.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.900 12.679 -6.570 1.00 0.00 H new ATOM 25 N PRO A 2 -8.142 6.831 -5.320 1.00 0.00 N ATOM 26 CA PRO A 2 -9.528 6.846 -4.841 1.00 0.00 C ATOM 27 C PRO A 2 -9.682 6.160 -3.487 1.00 0.00 C ATOM 28 O PRO A 2 -8.714 5.644 -2.927 1.00 0.00 O ATOM 29 CB PRO A 2 -10.285 6.066 -5.917 1.00 0.00 C ATOM 30 CG PRO A 2 -9.261 5.168 -6.520 1.00 0.00 C ATOM 31 CD PRO A 2 -7.967 5.932 -6.474 1.00 0.00 C ATOM 0 HA PRO A 2 -9.894 7.862 -4.692 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -11.109 5.496 -5.488 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -10.715 6.735 -6.663 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.184 4.234 -5.963 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.525 4.907 -7.545 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -7.113 5.268 -6.340 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -7.796 6.489 -7.395 1.00 0.00 H new ATOM 39 N ASP A 3 -10.905 6.155 -2.966 1.00 0.00 N ATOM 40 CA ASP A 3 -11.187 5.528 -1.680 1.00 0.00 C ATOM 41 C ASP A 3 -11.238 4.011 -1.819 1.00 0.00 C ATOM 42 O ASP A 3 -12.298 3.400 -1.674 1.00 0.00 O ATOM 43 CB ASP A 3 -12.509 6.046 -1.112 1.00 0.00 C ATOM 44 CG ASP A 3 -12.633 7.554 -1.212 1.00 0.00 C ATOM 45 OD1 ASP A 3 -11.757 8.258 -0.666 1.00 0.00 O ATOM 46 OD2 ASP A 3 -13.603 8.030 -1.837 1.00 0.00 O ATOM 0 H ASP A 3 -11.717 6.579 -3.415 1.00 0.00 H new ATOM 0 HA ASP A 3 -10.382 5.787 -0.992 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -13.337 5.580 -1.646 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -12.594 5.746 -0.068 1.00 0.00 H new ATOM 51 N ALA A 4 -10.088 3.406 -2.102 1.00 0.00 N ATOM 52 CA ALA A 4 -10.005 1.962 -2.262 1.00 0.00 C ATOM 53 C ALA A 4 -9.836 1.267 -0.916 1.00 0.00 C ATOM 54 O ALA A 4 -8.828 1.449 -0.234 1.00 0.00 O ATOM 55 CB ALA A 4 -8.855 1.603 -3.191 1.00 0.00 C ATOM 0 H ALA A 4 -9.202 3.896 -2.225 1.00 0.00 H new ATOM 0 HA ALA A 4 -10.939 1.615 -2.703 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -8.802 0.520 -3.303 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -9.018 2.061 -4.166 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.919 1.970 -2.770 1.00 0.00 H new ATOM 61 N PRO A 5 -10.825 0.454 -0.517 1.00 0.00 N ATOM 62 CA PRO A 5 -10.781 -0.275 0.752 1.00 0.00 C ATOM 63 C PRO A 5 -9.476 -1.045 0.921 1.00 0.00 C ATOM 64 O PRO A 5 -8.668 -1.122 -0.004 1.00 0.00 O ATOM 65 CB PRO A 5 -11.964 -1.241 0.649 1.00 0.00 C ATOM 66 CG PRO A 5 -12.909 -0.582 -0.296 1.00 0.00 C ATOM 67 CD PRO A 5 -12.058 0.178 -1.276 1.00 0.00 C ATOM 0 HA PRO A 5 -10.836 0.392 1.612 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -11.648 -2.216 0.278 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -12.427 -1.405 1.622 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -13.527 -1.320 -0.807 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -13.586 0.088 0.234 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.855 -0.409 -2.172 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -12.544 1.098 -1.601 1.00 0.00 H new ATOM 75 N CYS A 6 -9.275 -1.616 2.103 1.00 0.00 N ATOM 76 CA CYS A 6 -8.064 -2.380 2.376 1.00 0.00 C ATOM 77 C CYS A 6 -8.350 -3.872 2.343 1.00 0.00 C ATOM 78 O CYS A 6 -7.945 -4.615 3.236 1.00 0.00 O ATOM 79 CB CYS A 6 -7.465 -1.991 3.731 1.00 0.00 C ATOM 80 SG CYS A 6 -8.497 -0.859 4.717 1.00 0.00 S ATOM 0 H CYS A 6 -9.930 -1.565 2.883 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.339 -2.145 1.596 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.288 -2.898 4.309 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.494 -1.525 3.564 1.00 0.00 H new ATOM 85 N ILE A 7 -9.058 -4.303 1.308 1.00 0.00 N ATOM 86 CA ILE A 7 -9.408 -5.702 1.156 1.00 0.00 C ATOM 87 C ILE A 7 -9.536 -6.078 -0.316 1.00 0.00 C ATOM 88 O ILE A 7 -10.637 -6.299 -0.821 1.00 0.00 O ATOM 89 CB ILE A 7 -10.725 -6.009 1.879 1.00 0.00 C ATOM 90 CG1 ILE A 7 -10.513 -6.006 3.393 1.00 0.00 C ATOM 91 CG2 ILE A 7 -11.293 -7.348 1.421 1.00 0.00 C ATOM 92 CD1 ILE A 7 -11.728 -6.458 4.173 1.00 0.00 C ATOM 0 H ILE A 7 -9.401 -3.699 0.561 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.607 -6.293 1.600 1.00 0.00 H new ATOM 0 HB ILE A 7 -11.445 -5.230 1.627 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.673 -6.656 3.636 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -10.240 -5.000 3.712 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.227 -7.546 1.947 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.480 -7.316 0.348 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.578 -8.141 1.641 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -11.506 -6.431 5.240 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -12.565 -5.794 3.960 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -11.989 -7.476 3.882 1.00 0.00 H new ATOM 104 N CYS A 8 -8.403 -6.152 -0.996 1.00 0.00 N ATOM 105 CA CYS A 8 -8.380 -6.508 -2.406 1.00 0.00 C ATOM 106 C CYS A 8 -8.297 -8.019 -2.564 1.00 0.00 C ATOM 107 O CYS A 8 -8.954 -8.610 -3.419 1.00 0.00 O ATOM 108 CB CYS A 8 -7.186 -5.852 -3.088 1.00 0.00 C ATOM 109 SG CYS A 8 -7.621 -4.482 -4.200 1.00 0.00 S ATOM 0 H CYS A 8 -7.484 -5.970 -0.593 1.00 0.00 H new ATOM 0 HA CYS A 8 -9.299 -6.153 -2.873 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.504 -5.481 -2.323 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.646 -6.609 -3.657 1.00 0.00 H new ATOM 114 N THR A 9 -7.476 -8.628 -1.722 1.00 0.00 N ATOM 115 CA THR A 9 -7.278 -10.066 -1.734 1.00 0.00 C ATOM 116 C THR A 9 -6.453 -10.489 -0.534 1.00 0.00 C ATOM 117 O THR A 9 -6.047 -9.658 0.278 1.00 0.00 O ATOM 118 CB THR A 9 -6.560 -10.491 -3.009 1.00 0.00 C ATOM 119 OG1 THR A 9 -6.246 -11.873 -2.974 1.00 0.00 O ATOM 120 CG2 THR A 9 -5.275 -9.733 -3.250 1.00 0.00 C ATOM 0 H THR A 9 -6.930 -8.139 -1.013 1.00 0.00 H new ATOM 0 HA THR A 9 -8.255 -10.547 -1.693 1.00 0.00 H new ATOM 0 HB THR A 9 -7.253 -10.267 -3.820 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.787 -12.125 -3.802 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.814 -10.083 -4.173 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.491 -8.668 -3.334 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.592 -9.900 -2.417 1.00 0.00 H new ATOM 128 N MET A 10 -6.181 -11.778 -0.443 1.00 0.00 N ATOM 129 CA MET A 10 -5.372 -12.295 0.640 1.00 0.00 C ATOM 130 C MET A 10 -4.004 -12.689 0.111 1.00 0.00 C ATOM 131 O MET A 10 -3.256 -13.419 0.762 1.00 0.00 O ATOM 132 CB MET A 10 -6.054 -13.492 1.304 1.00 0.00 C ATOM 133 CG MET A 10 -6.952 -13.111 2.470 1.00 0.00 C ATOM 134 SD MET A 10 -8.668 -13.598 2.212 1.00 0.00 S ATOM 135 CE MET A 10 -8.672 -15.226 2.957 1.00 0.00 C ATOM 0 H MET A 10 -6.508 -12.482 -1.105 1.00 0.00 H new ATOM 0 HA MET A 10 -5.254 -11.516 1.393 1.00 0.00 H new ATOM 0 HB2 MET A 10 -6.646 -14.022 0.558 1.00 0.00 H new ATOM 0 HB3 MET A 10 -5.290 -14.186 1.656 1.00 0.00 H new ATOM 0 HG2 MET A 10 -6.578 -13.580 3.380 1.00 0.00 H new ATOM 0 HG3 MET A 10 -6.903 -12.033 2.624 1.00 0.00 H new ATOM 0 HE1 MET A 10 -9.668 -15.660 2.877 1.00 0.00 H new ATOM 0 HE2 MET A 10 -7.955 -15.864 2.440 1.00 0.00 H new ATOM 0 HE3 MET A 10 -8.395 -15.146 4.008 1.00 0.00 H new ATOM 145 N GLN A 11 -3.677 -12.182 -1.075 1.00 0.00 N ATOM 146 CA GLN A 11 -2.391 -12.460 -1.697 1.00 0.00 C ATOM 147 C GLN A 11 -1.287 -11.720 -0.957 1.00 0.00 C ATOM 148 O GLN A 11 -0.579 -10.898 -1.536 1.00 0.00 O ATOM 149 CB GLN A 11 -2.410 -12.043 -3.167 1.00 0.00 C ATOM 150 CG GLN A 11 -1.877 -13.109 -4.110 1.00 0.00 C ATOM 151 CD GLN A 11 -0.469 -12.815 -4.587 1.00 0.00 C ATOM 152 OE1 GLN A 11 -0.231 -12.627 -5.780 1.00 0.00 O ATOM 153 NE2 GLN A 11 0.476 -12.775 -3.654 1.00 0.00 N ATOM 0 H GLN A 11 -4.288 -11.576 -1.623 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.199 -13.532 -1.643 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.433 -11.796 -3.452 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.818 -11.136 -3.286 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.891 -14.075 -3.605 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.539 -13.190 -4.972 1.00 0.00 H new ATOM 0 HE21 GLN A 11 0.235 -12.937 -2.676 1.00 0.00 H new ATOM 0 HE22 GLN A 11 1.443 -12.583 -3.915 1.00 0.00 H new ATOM 162 N TYR A 12 -1.170 -12.010 0.333 1.00 0.00 N ATOM 163 CA TYR A 12 -0.174 -11.376 1.188 1.00 0.00 C ATOM 164 C TYR A 12 1.080 -10.995 0.411 1.00 0.00 C ATOM 165 O TYR A 12 2.044 -11.758 0.353 1.00 0.00 O ATOM 166 CB TYR A 12 0.193 -12.295 2.353 1.00 0.00 C ATOM 167 CG TYR A 12 0.670 -11.550 3.580 1.00 0.00 C ATOM 168 CD1 TYR A 12 -0.167 -10.662 4.243 1.00 0.00 C ATOM 169 CD2 TYR A 12 1.958 -11.729 4.069 1.00 0.00 C ATOM 170 CE1 TYR A 12 0.266 -9.975 5.363 1.00 0.00 C ATOM 171 CE2 TYR A 12 2.398 -11.045 5.187 1.00 0.00 C ATOM 172 CZ TYR A 12 1.548 -10.170 5.829 1.00 0.00 C ATOM 173 OH TYR A 12 1.984 -9.487 6.941 1.00 0.00 O ATOM 0 H TYR A 12 -1.760 -12.688 0.814 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.617 -10.459 1.578 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.676 -12.898 2.618 1.00 0.00 H new ATOM 0 HB3 TYR A 12 0.973 -12.985 2.030 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.172 -10.505 3.879 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.626 -12.413 3.568 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.397 -9.289 5.869 1.00 0.00 H new ATOM 0 HE2 TYR A 12 3.402 -11.195 5.555 1.00 0.00 H new ATOM 0 HH TYR A 12 2.910 -9.739 7.138 1.00 0.00 H new ATOM 183 N ASP A 13 1.066 -9.798 -0.161 1.00 0.00 N ATOM 184 CA ASP A 13 2.202 -9.288 -0.910 1.00 0.00 C ATOM 185 C ASP A 13 2.676 -7.997 -0.265 1.00 0.00 C ATOM 186 O ASP A 13 2.554 -6.916 -0.841 1.00 0.00 O ATOM 187 CB ASP A 13 1.819 -9.043 -2.372 1.00 0.00 C ATOM 188 CG ASP A 13 2.671 -9.846 -3.335 1.00 0.00 C ATOM 189 OD1 ASP A 13 3.352 -10.789 -2.882 1.00 0.00 O ATOM 190 OD2 ASP A 13 2.657 -9.532 -4.544 1.00 0.00 O ATOM 0 H ASP A 13 0.272 -9.159 -0.118 1.00 0.00 H new ATOM 0 HA ASP A 13 3.006 -10.024 -0.893 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.770 -9.300 -2.518 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.921 -7.982 -2.599 1.00 0.00 H new ATOM 195 N PRO A 14 3.210 -8.099 0.960 1.00 0.00 N ATOM 196 CA PRO A 14 3.690 -6.946 1.717 1.00 0.00 C ATOM 197 C PRO A 14 4.660 -6.090 0.918 1.00 0.00 C ATOM 198 O PRO A 14 5.854 -6.382 0.841 1.00 0.00 O ATOM 199 CB PRO A 14 4.380 -7.561 2.939 1.00 0.00 C ATOM 200 CG PRO A 14 4.526 -9.011 2.621 1.00 0.00 C ATOM 201 CD PRO A 14 3.380 -9.345 1.712 1.00 0.00 C ATOM 0 HA PRO A 14 2.875 -6.272 1.981 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.350 -7.098 3.117 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.786 -7.414 3.841 1.00 0.00 H new ATOM 0 HG2 PRO A 14 5.481 -9.211 2.136 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.496 -9.616 3.527 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.610 -10.187 1.059 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.482 -9.610 2.269 1.00 0.00 H new ATOM 209 N VAL A 15 4.129 -5.029 0.327 1.00 0.00 N ATOM 210 CA VAL A 15 4.913 -4.114 -0.465 1.00 0.00 C ATOM 211 C VAL A 15 5.313 -2.908 0.355 1.00 0.00 C ATOM 212 O VAL A 15 4.472 -2.204 0.914 1.00 0.00 O ATOM 213 CB VAL A 15 4.123 -3.649 -1.698 1.00 0.00 C ATOM 214 CG1 VAL A 15 3.720 -4.838 -2.556 1.00 0.00 C ATOM 215 CG2 VAL A 15 2.899 -2.850 -1.275 1.00 0.00 C ATOM 0 H VAL A 15 3.141 -4.785 0.388 1.00 0.00 H new ATOM 0 HA VAL A 15 5.810 -4.640 -0.792 1.00 0.00 H new ATOM 0 HB VAL A 15 4.765 -3.002 -2.295 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.162 -4.488 -3.424 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.614 -5.366 -2.888 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.096 -5.514 -1.971 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.351 -2.528 -2.160 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.254 -3.473 -0.655 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.214 -1.976 -0.706 1.00 0.00 H new ATOM 225 N CYS A 16 6.606 -2.682 0.411 1.00 0.00 N ATOM 226 CA CYS A 16 7.157 -1.570 1.145 1.00 0.00 C ATOM 227 C CYS A 16 6.995 -0.281 0.360 1.00 0.00 C ATOM 228 O CYS A 16 7.517 -0.143 -0.746 1.00 0.00 O ATOM 229 CB CYS A 16 8.616 -1.852 1.449 1.00 0.00 C ATOM 230 SG CYS A 16 9.028 -1.798 3.224 1.00 0.00 S ATOM 0 H CYS A 16 7.304 -3.265 -0.052 1.00 0.00 H new ATOM 0 HA CYS A 16 6.619 -1.447 2.085 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.875 -2.835 1.056 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.233 -1.125 0.921 1.00 0.00 H new ATOM 235 N GLY A 17 6.247 0.657 0.936 1.00 0.00 N ATOM 236 CA GLY A 17 6.009 1.909 0.271 1.00 0.00 C ATOM 237 C GLY A 17 6.791 3.045 0.867 1.00 0.00 C ATOM 238 O GLY A 17 6.977 3.121 2.098 1.00 0.00 O ATOM 0 H GLY A 17 5.806 0.564 1.851 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.268 1.810 -0.783 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.945 2.143 0.317 1.00 0.00 H new ATOM 242 N SER A 18 7.248 3.921 -0.023 1.00 0.00 N ATOM 243 CA SER A 18 8.023 5.079 0.357 1.00 0.00 C ATOM 244 C SER A 18 7.302 5.859 1.430 1.00 0.00 C ATOM 245 O SER A 18 6.419 6.674 1.151 1.00 0.00 O ATOM 246 CB SER A 18 8.302 5.972 -0.851 1.00 0.00 C ATOM 247 OG SER A 18 8.830 7.225 -0.450 1.00 0.00 O ATOM 0 H SER A 18 7.087 3.840 -1.027 1.00 0.00 H new ATOM 0 HA SER A 18 8.979 4.735 0.751 1.00 0.00 H new ATOM 0 HB2 SER A 18 9.005 5.475 -1.519 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.381 6.125 -1.414 1.00 0.00 H new ATOM 0 HG SER A 18 9.001 7.776 -1.242 1.00 0.00 H new ATOM 253 N ASP A 19 7.698 5.571 2.652 1.00 0.00 N ATOM 254 CA ASP A 19 7.140 6.194 3.837 1.00 0.00 C ATOM 255 C ASP A 19 7.667 5.469 5.064 1.00 0.00 C ATOM 256 O ASP A 19 7.751 6.035 6.154 1.00 0.00 O ATOM 257 CB ASP A 19 5.611 6.148 3.807 1.00 0.00 C ATOM 258 CG ASP A 19 4.991 6.625 5.106 1.00 0.00 C ATOM 259 OD1 ASP A 19 5.384 6.111 6.175 1.00 0.00 O ATOM 260 OD2 ASP A 19 4.113 7.512 5.055 1.00 0.00 O ATOM 0 H ASP A 19 8.427 4.887 2.855 1.00 0.00 H new ATOM 0 HA ASP A 19 7.439 7.242 3.870 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.248 6.766 2.986 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.285 5.128 3.606 1.00 0.00 H new ATOM 265 N GLY A 20 8.024 4.202 4.866 1.00 0.00 N ATOM 266 CA GLY A 20 8.544 3.397 5.940 1.00 0.00 C ATOM 267 C GLY A 20 7.554 2.348 6.374 1.00 0.00 C ATOM 268 O GLY A 20 7.488 2.007 7.556 1.00 0.00 O ATOM 0 H GLY A 20 7.958 3.722 3.968 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.469 2.916 5.621 1.00 0.00 H new ATOM 0 HA3 GLY A 20 8.793 4.036 6.787 1.00 0.00 H new ATOM 272 N ILE A 21 6.758 1.841 5.430 1.00 0.00 N ATOM 273 CA ILE A 21 5.760 0.841 5.785 1.00 0.00 C ATOM 274 C ILE A 21 5.645 -0.282 4.760 1.00 0.00 C ATOM 275 O ILE A 21 5.754 -0.060 3.554 1.00 0.00 O ATOM 276 CB ILE A 21 4.380 1.490 5.964 1.00 0.00 C ATOM 277 CG1 ILE A 21 4.407 2.472 7.135 1.00 0.00 C ATOM 278 CG2 ILE A 21 3.316 0.424 6.180 1.00 0.00 C ATOM 279 CD1 ILE A 21 4.766 1.827 8.456 1.00 0.00 C ATOM 0 H ILE A 21 6.785 2.099 4.444 1.00 0.00 H new ATOM 0 HA ILE A 21 6.099 0.403 6.724 1.00 0.00 H new ATOM 0 HB ILE A 21 4.131 2.041 5.057 1.00 0.00 H new ATOM 0 HG12 ILE A 21 5.125 3.263 6.919 1.00 0.00 H new ATOM 0 HG13 ILE A 21 3.429 2.945 7.225 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.344 0.901 6.305 1.00 0.00 H new ATOM 0 HG22 ILE A 21 3.286 -0.240 5.316 1.00 0.00 H new ATOM 0 HG23 ILE A 21 3.555 -0.153 7.073 1.00 0.00 H new ATOM 0 HD11 ILE A 21 4.766 2.583 9.242 1.00 0.00 H new ATOM 0 HD12 ILE A 21 4.034 1.055 8.695 1.00 0.00 H new ATOM 0 HD13 ILE A 21 5.757 1.378 8.384 1.00 0.00 H new ATOM 291 N THR A 22 5.391 -1.489 5.263 1.00 0.00 N ATOM 292 CA THR A 22 5.218 -2.662 4.416 1.00 0.00 C ATOM 293 C THR A 22 3.741 -3.028 4.355 1.00 0.00 C ATOM 294 O THR A 22 3.203 -3.650 5.271 1.00 0.00 O ATOM 295 CB THR A 22 6.033 -3.842 4.944 1.00 0.00 C ATOM 296 OG1 THR A 22 7.356 -3.441 5.251 1.00 0.00 O ATOM 297 CG2 THR A 22 6.117 -4.990 3.962 1.00 0.00 C ATOM 0 H THR A 22 5.300 -1.678 6.261 1.00 0.00 H new ATOM 0 HA THR A 22 5.577 -2.428 3.414 1.00 0.00 H new ATOM 0 HB THR A 22 5.509 -4.183 5.837 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.642 -2.746 4.621 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.708 -5.797 4.395 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.114 -5.354 3.741 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.590 -4.648 3.041 1.00 0.00 H new ATOM 305 N TYR A 23 3.088 -2.605 3.283 1.00 0.00 N ATOM 306 CA TYR A 23 1.665 -2.843 3.094 1.00 0.00 C ATOM 307 C TYR A 23 1.387 -4.249 2.589 1.00 0.00 C ATOM 308 O TYR A 23 1.899 -4.656 1.556 1.00 0.00 O ATOM 309 CB TYR A 23 1.133 -1.794 2.132 1.00 0.00 C ATOM 310 CG TYR A 23 1.579 -0.408 2.528 1.00 0.00 C ATOM 311 CD1 TYR A 23 0.926 0.295 3.533 1.00 0.00 C ATOM 312 CD2 TYR A 23 2.677 0.185 1.919 1.00 0.00 C ATOM 313 CE1 TYR A 23 1.356 1.551 3.916 1.00 0.00 C ATOM 314 CE2 TYR A 23 3.110 1.440 2.294 1.00 0.00 C ATOM 315 CZ TYR A 23 2.448 2.119 3.293 1.00 0.00 C ATOM 316 OH TYR A 23 2.878 3.369 3.672 1.00 0.00 O ATOM 0 H TYR A 23 3.528 -2.088 2.522 1.00 0.00 H new ATOM 0 HA TYR A 23 1.154 -2.761 4.053 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.479 -2.015 1.122 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.044 -1.836 2.112 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.070 -0.147 4.022 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.201 -0.346 1.138 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.840 2.086 4.700 1.00 0.00 H new ATOM 0 HE2 TYR A 23 3.964 1.888 1.807 1.00 0.00 H new ATOM 0 HH TYR A 23 3.729 3.570 3.230 1.00 0.00 H new ATOM 326 N GLY A 24 0.551 -4.977 3.324 1.00 0.00 N ATOM 327 CA GLY A 24 0.207 -6.336 2.949 1.00 0.00 C ATOM 328 C GLY A 24 -0.035 -6.476 1.467 1.00 0.00 C ATOM 329 O GLY A 24 0.107 -7.559 0.904 1.00 0.00 O ATOM 0 H GLY A 24 0.103 -4.646 4.179 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.011 -7.008 3.249 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.686 -6.645 3.492 1.00 0.00 H new ATOM 333 N ASN A 25 -0.399 -5.373 0.839 1.00 0.00 N ATOM 334 CA ASN A 25 -0.661 -5.362 -0.591 1.00 0.00 C ATOM 335 C ASN A 25 -0.874 -3.935 -1.090 1.00 0.00 C ATOM 336 O ASN A 25 -1.392 -3.083 -0.369 1.00 0.00 O ATOM 337 CB ASN A 25 -1.879 -6.233 -0.921 1.00 0.00 C ATOM 338 CG ASN A 25 -2.774 -6.427 0.282 1.00 0.00 C ATOM 339 OD1 ASN A 25 -2.934 -5.518 1.085 1.00 0.00 O ATOM 340 ND2 ASN A 25 -3.357 -7.615 0.423 1.00 0.00 N ATOM 0 H ASN A 25 -0.521 -4.470 1.297 1.00 0.00 H new ATOM 0 HA ASN A 25 0.209 -5.776 -1.101 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.449 -5.770 -1.727 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -1.543 -7.204 -1.285 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.963 -7.794 1.224 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.198 -8.347 -0.269 1.00 0.00 H new ATOM 347 N ALA A 26 -0.462 -3.688 -2.324 1.00 0.00 N ATOM 348 CA ALA A 26 -0.593 -2.371 -2.936 1.00 0.00 C ATOM 349 C ALA A 26 -1.987 -1.810 -2.709 1.00 0.00 C ATOM 350 O ALA A 26 -2.190 -0.595 -2.702 1.00 0.00 O ATOM 351 CB ALA A 26 -0.288 -2.447 -4.424 1.00 0.00 C ATOM 0 H ALA A 26 -0.030 -4.388 -2.927 1.00 0.00 H new ATOM 0 HA ALA A 26 0.127 -1.701 -2.466 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.390 -1.456 -4.867 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.731 -2.806 -4.569 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.986 -3.133 -4.904 1.00 0.00 H new ATOM 357 N CYS A 27 -2.942 -2.708 -2.506 1.00 0.00 N ATOM 358 CA CYS A 27 -4.319 -2.310 -2.257 1.00 0.00 C ATOM 359 C CYS A 27 -4.455 -1.846 -0.822 1.00 0.00 C ATOM 360 O CYS A 27 -4.924 -0.740 -0.563 1.00 0.00 O ATOM 361 CB CYS A 27 -5.284 -3.449 -2.569 1.00 0.00 C ATOM 362 SG CYS A 27 -5.905 -3.412 -4.284 1.00 0.00 S ATOM 0 H CYS A 27 -2.787 -3.716 -2.509 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.578 -1.484 -2.919 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.783 -4.401 -2.391 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.129 -3.400 -1.882 1.00 0.00 H new ATOM 367 N MET A 28 -3.976 -2.654 0.118 1.00 0.00 N ATOM 368 CA MET A 28 -3.992 -2.236 1.511 1.00 0.00 C ATOM 369 C MET A 28 -3.431 -0.836 1.537 1.00 0.00 C ATOM 370 O MET A 28 -3.866 0.036 2.288 1.00 0.00 O ATOM 371 CB MET A 28 -3.120 -3.148 2.359 1.00 0.00 C ATOM 372 CG MET A 28 -3.896 -4.266 3.041 1.00 0.00 C ATOM 373 SD MET A 28 -2.830 -5.428 3.913 1.00 0.00 S ATOM 374 CE MET A 28 -3.740 -5.635 5.442 1.00 0.00 C ATOM 0 H MET A 28 -3.582 -3.579 -0.054 1.00 0.00 H new ATOM 0 HA MET A 28 -5.003 -2.279 1.916 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.345 -3.586 1.729 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.614 -2.551 3.118 1.00 0.00 H new ATOM 0 HG2 MET A 28 -4.605 -3.832 3.746 1.00 0.00 H new ATOM 0 HG3 MET A 28 -4.479 -4.805 2.294 1.00 0.00 H new ATOM 0 HE1 MET A 28 -3.207 -6.329 6.092 1.00 0.00 H new ATOM 0 HE2 MET A 28 -3.836 -4.671 5.942 1.00 0.00 H new ATOM 0 HE3 MET A 28 -4.732 -6.031 5.224 1.00 0.00 H new ATOM 384 N LEU A 29 -2.474 -0.646 0.639 1.00 0.00 N ATOM 385 CA LEU A 29 -1.830 0.623 0.444 1.00 0.00 C ATOM 386 C LEU A 29 -2.875 1.646 0.091 1.00 0.00 C ATOM 387 O LEU A 29 -2.978 2.697 0.714 1.00 0.00 O ATOM 388 CB LEU A 29 -0.828 0.500 -0.687 1.00 0.00 C ATOM 389 CG LEU A 29 0.609 0.816 -0.298 1.00 0.00 C ATOM 390 CD1 LEU A 29 1.413 1.207 -1.524 1.00 0.00 C ATOM 391 CD2 LEU A 29 0.641 1.934 0.729 1.00 0.00 C ATOM 0 H LEU A 29 -2.127 -1.383 0.025 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.312 0.929 1.353 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.869 -0.515 -1.082 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.127 1.168 -1.494 1.00 0.00 H new ATOM 0 HG LEU A 29 1.055 -0.076 0.141 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.439 1.430 -1.230 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.411 0.384 -2.238 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.968 2.088 -1.985 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.675 2.151 0.999 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.181 2.828 0.308 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.090 1.627 1.618 1.00 0.00 H new ATOM 403 N LEU A 30 -3.673 1.305 -0.905 1.00 0.00 N ATOM 404 CA LEU A 30 -4.747 2.174 -1.323 1.00 0.00 C ATOM 405 C LEU A 30 -5.537 2.586 -0.096 1.00 0.00 C ATOM 406 O LEU A 30 -6.049 3.703 -0.018 1.00 0.00 O ATOM 407 CB LEU A 30 -5.652 1.468 -2.335 1.00 0.00 C ATOM 408 CG LEU A 30 -5.212 1.585 -3.793 1.00 0.00 C ATOM 409 CD1 LEU A 30 -5.986 0.607 -4.663 1.00 0.00 C ATOM 410 CD2 LEU A 30 -5.393 3.011 -4.297 1.00 0.00 C ATOM 0 H LEU A 30 -3.595 0.436 -1.434 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.336 3.058 -1.811 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -5.708 0.412 -2.073 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.659 1.874 -2.242 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.153 1.335 -3.853 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.660 0.704 -5.698 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.802 -0.411 -4.319 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.052 0.826 -4.596 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.074 3.072 -5.337 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.443 3.293 -4.223 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.792 3.690 -3.692 1.00 0.00 H new ATOM 422 N CYS A 31 -5.598 1.685 0.888 1.00 0.00 N ATOM 423 CA CYS A 31 -6.293 1.984 2.133 1.00 0.00 C ATOM 424 C CYS A 31 -5.417 2.894 2.980 1.00 0.00 C ATOM 425 O CYS A 31 -5.907 3.746 3.723 1.00 0.00 O ATOM 426 CB CYS A 31 -6.630 0.704 2.900 1.00 0.00 C ATOM 427 SG CYS A 31 -7.700 0.972 4.350 1.00 0.00 S ATOM 0 H CYS A 31 -5.179 0.756 0.844 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.233 2.485 1.903 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.121 0.005 2.223 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.703 0.233 3.227 1.00 0.00 H new ATOM 432 N ALA A 32 -4.107 2.724 2.825 1.00 0.00 N ATOM 433 CA ALA A 32 -3.134 3.539 3.532 1.00 0.00 C ATOM 434 C ALA A 32 -3.218 4.971 3.033 1.00 0.00 C ATOM 435 O ALA A 32 -3.524 5.891 3.793 1.00 0.00 O ATOM 436 CB ALA A 32 -1.732 2.986 3.334 1.00 0.00 C ATOM 0 H ALA A 32 -3.696 2.022 2.210 1.00 0.00 H new ATOM 0 HA ALA A 32 -3.357 3.519 4.599 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -1.016 3.609 3.870 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -1.685 1.967 3.718 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.488 2.985 2.272 1.00 0.00 H new ATOM 442 N SER A 33 -2.968 5.146 1.740 1.00 0.00 N ATOM 443 CA SER A 33 -3.042 6.464 1.127 1.00 0.00 C ATOM 444 C SER A 33 -4.400 7.096 1.417 1.00 0.00 C ATOM 445 O SER A 33 -4.544 8.319 1.419 1.00 0.00 O ATOM 446 CB SER A 33 -2.829 6.359 -0.384 1.00 0.00 C ATOM 447 OG SER A 33 -1.817 7.248 -0.819 1.00 0.00 O ATOM 0 H SER A 33 -2.713 4.394 1.100 1.00 0.00 H new ATOM 0 HA SER A 33 -2.257 7.092 1.549 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.556 5.337 -0.646 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.761 6.583 -0.902 1.00 0.00 H new ATOM 0 HG SER A 33 -2.187 7.865 -1.484 1.00 0.00 H new ATOM 453 N ALA A 34 -5.394 6.244 1.659 1.00 0.00 N ATOM 454 CA ALA A 34 -6.749 6.698 1.950 1.00 0.00 C ATOM 455 C ALA A 34 -6.921 7.031 3.428 1.00 0.00 C ATOM 456 O ALA A 34 -7.897 7.673 3.819 1.00 0.00 O ATOM 457 CB ALA A 34 -7.755 5.633 1.539 1.00 0.00 C ATOM 0 H ALA A 34 -5.284 5.230 1.659 1.00 0.00 H new ATOM 0 HA ALA A 34 -6.927 7.608 1.377 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -8.764 5.981 1.760 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -7.664 5.440 0.470 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.559 4.714 2.092 1.00 0.00 H new ATOM 463 N ARG A 35 -5.979 6.578 4.249 1.00 0.00 N ATOM 464 CA ARG A 35 -6.045 6.818 5.687 1.00 0.00 C ATOM 465 C ARG A 35 -5.197 8.015 6.104 1.00 0.00 C ATOM 466 O ARG A 35 -5.633 8.843 6.903 1.00 0.00 O ATOM 467 CB ARG A 35 -5.591 5.574 6.451 1.00 0.00 C ATOM 468 CG ARG A 35 -6.643 4.479 6.512 1.00 0.00 C ATOM 469 CD ARG A 35 -6.073 3.195 7.091 1.00 0.00 C ATOM 470 NE ARG A 35 -5.444 3.414 8.392 1.00 0.00 N ATOM 471 CZ ARG A 35 -6.043 3.190 9.560 1.00 0.00 C ATOM 472 NH1 ARG A 35 -7.291 2.739 9.606 1.00 0.00 N ATOM 473 NH2 ARG A 35 -5.390 3.420 10.692 1.00 0.00 N ATOM 0 H ARG A 35 -5.164 6.045 3.945 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.083 7.041 5.932 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.692 5.177 5.980 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.318 5.861 7.467 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.483 4.813 7.121 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -7.030 4.288 5.511 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.870 2.458 7.193 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.340 2.779 6.399 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.485 3.761 8.406 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.801 2.560 8.741 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.740 2.571 10.506 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -4.431 3.768 10.666 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.847 3.249 11.588 1.00 0.00 H new ATOM 487 N SER A 36 -3.983 8.099 5.573 1.00 0.00 N ATOM 488 CA SER A 36 -3.088 9.193 5.912 1.00 0.00 C ATOM 489 C SER A 36 -3.421 10.446 5.105 1.00 0.00 C ATOM 490 O SER A 36 -4.376 11.156 5.416 1.00 0.00 O ATOM 491 CB SER A 36 -1.632 8.773 5.691 1.00 0.00 C ATOM 492 OG SER A 36 -0.740 9.827 6.011 1.00 0.00 O ATOM 0 H SER A 36 -3.599 7.426 4.910 1.00 0.00 H new ATOM 0 HA SER A 36 -3.224 9.433 6.966 1.00 0.00 H new ATOM 0 HB2 SER A 36 -1.405 7.902 6.305 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.490 8.476 4.652 1.00 0.00 H new ATOM 0 HG SER A 36 -0.848 10.555 5.363 1.00 0.00 H new ATOM 498 N ASP A 37 -2.631 10.718 4.072 1.00 0.00 N ATOM 499 CA ASP A 37 -2.849 11.886 3.233 1.00 0.00 C ATOM 500 C ASP A 37 -1.784 11.990 2.145 1.00 0.00 C ATOM 501 O ASP A 37 -2.027 12.554 1.079 1.00 0.00 O ATOM 502 CB ASP A 37 -2.845 13.151 4.088 1.00 0.00 C ATOM 503 CG ASP A 37 -1.893 13.050 5.264 1.00 0.00 C ATOM 504 OD1 ASP A 37 -0.868 12.348 5.140 1.00 0.00 O ATOM 505 OD2 ASP A 37 -2.174 13.672 6.311 1.00 0.00 O ATOM 0 H ASP A 37 -1.834 10.144 3.797 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.820 11.779 2.749 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -2.565 14.004 3.469 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.853 13.341 4.455 1.00 0.00 H new ATOM 510 N THR A 38 -0.601 11.448 2.424 1.00 0.00 N ATOM 511 CA THR A 38 0.502 11.490 1.470 1.00 0.00 C ATOM 512 C THR A 38 0.538 10.223 0.622 1.00 0.00 C ATOM 513 O THR A 38 0.618 9.113 1.149 1.00 0.00 O ATOM 514 CB THR A 38 1.837 11.671 2.198 1.00 0.00 C ATOM 515 OG1 THR A 38 2.880 11.012 1.504 1.00 0.00 O ATOM 516 CG2 THR A 38 1.829 11.146 3.618 1.00 0.00 C ATOM 0 H THR A 38 -0.383 10.976 3.301 1.00 0.00 H new ATOM 0 HA THR A 38 0.342 12.343 0.811 1.00 0.00 H new ATOM 0 HB THR A 38 1.999 12.748 2.230 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.725 11.141 1.984 1.00 0.00 H new ATOM 0 HG21 THR A 38 2.807 11.308 4.071 1.00 0.00 H new ATOM 0 HG22 THR A 38 1.069 11.672 4.196 1.00 0.00 H new ATOM 0 HG23 THR A 38 1.605 10.079 3.610 1.00 0.00 H new ATOM 524 N PRO A 39 0.476 10.376 -0.710 1.00 0.00 N ATOM 525 CA PRO A 39 0.499 9.242 -1.639 1.00 0.00 C ATOM 526 C PRO A 39 1.807 8.462 -1.574 1.00 0.00 C ATOM 527 O PRO A 39 2.731 8.715 -2.347 1.00 0.00 O ATOM 528 CB PRO A 39 0.336 9.888 -3.021 1.00 0.00 C ATOM 529 CG PRO A 39 -0.173 11.264 -2.756 1.00 0.00 C ATOM 530 CD PRO A 39 0.376 11.660 -1.417 1.00 0.00 C ATOM 0 HA PRO A 39 -0.281 8.519 -1.401 1.00 0.00 H new ATOM 0 HB2 PRO A 39 1.285 9.916 -3.556 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -0.362 9.323 -3.639 1.00 0.00 H new ATOM 0 HG2 PRO A 39 0.154 11.957 -3.532 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.263 11.282 -2.751 1.00 0.00 H new ATOM 0 HD2 PRO A 39 1.346 12.148 -1.507 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -0.284 12.356 -0.899 1.00 0.00 H new ATOM 538 N ILE A 40 1.877 7.505 -0.655 1.00 0.00 N ATOM 539 CA ILE A 40 3.062 6.680 -0.502 1.00 0.00 C ATOM 540 C ILE A 40 3.643 6.339 -1.866 1.00 0.00 C ATOM 541 O ILE A 40 2.926 6.335 -2.867 1.00 0.00 O ATOM 542 CB ILE A 40 2.724 5.376 0.237 1.00 0.00 C ATOM 543 CG1 ILE A 40 1.442 4.772 -0.351 1.00 0.00 C ATOM 544 CG2 ILE A 40 2.584 5.630 1.733 1.00 0.00 C ATOM 545 CD1 ILE A 40 0.206 4.996 0.497 1.00 0.00 C ATOM 0 H ILE A 40 1.123 7.284 -0.005 1.00 0.00 H new ATOM 0 HA ILE A 40 3.792 7.243 0.079 1.00 0.00 H new ATOM 0 HB ILE A 40 3.536 4.662 0.102 1.00 0.00 H new ATOM 0 HG12 ILE A 40 1.273 5.198 -1.340 1.00 0.00 H new ATOM 0 HG13 ILE A 40 1.587 3.700 -0.486 1.00 0.00 H new ATOM 0 HG21 ILE A 40 2.345 4.695 2.240 1.00 0.00 H new ATOM 0 HG22 ILE A 40 3.521 6.025 2.124 1.00 0.00 H new ATOM 0 HG23 ILE A 40 1.786 6.352 1.906 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -0.656 4.539 0.012 1.00 0.00 H new ATOM 0 HD12 ILE A 40 0.352 4.545 1.479 1.00 0.00 H new ATOM 0 HD13 ILE A 40 0.032 6.066 0.612 1.00 0.00 H new ATOM 557 N GLU A 41 4.936 6.051 -1.912 1.00 0.00 N ATOM 558 CA GLU A 41 5.574 5.711 -3.179 1.00 0.00 C ATOM 559 C GLU A 41 6.325 4.392 -3.079 1.00 0.00 C ATOM 560 O GLU A 41 7.477 4.352 -2.652 1.00 0.00 O ATOM 561 CB GLU A 41 6.507 6.834 -3.627 1.00 0.00 C ATOM 562 CG GLU A 41 5.787 7.917 -4.408 1.00 0.00 C ATOM 563 CD GLU A 41 6.719 9.003 -4.905 1.00 0.00 C ATOM 564 OE1 GLU A 41 7.721 9.289 -4.215 1.00 0.00 O ATOM 565 OE2 GLU A 41 6.449 9.568 -5.986 1.00 0.00 O ATOM 0 H GLU A 41 5.556 6.045 -1.102 1.00 0.00 H new ATOM 0 HA GLU A 41 4.793 5.592 -3.930 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.981 7.278 -2.752 1.00 0.00 H new ATOM 0 HB3 GLU A 41 7.303 6.416 -4.243 1.00 0.00 H new ATOM 0 HG2 GLU A 41 5.276 7.466 -5.259 1.00 0.00 H new ATOM 0 HG3 GLU A 41 5.020 8.365 -3.776 1.00 0.00 H new ATOM 572 N LEU A 42 5.651 3.313 -3.469 1.00 0.00 N ATOM 573 CA LEU A 42 6.240 1.979 -3.417 1.00 0.00 C ATOM 574 C LEU A 42 7.738 2.028 -3.653 1.00 0.00 C ATOM 575 O LEU A 42 8.238 2.869 -4.401 1.00 0.00 O ATOM 576 CB LEU A 42 5.587 1.047 -4.432 1.00 0.00 C ATOM 577 CG LEU A 42 4.755 -0.092 -3.832 1.00 0.00 C ATOM 578 CD1 LEU A 42 5.618 -1.325 -3.616 1.00 0.00 C ATOM 579 CD2 LEU A 42 4.109 0.344 -2.526 1.00 0.00 C ATOM 0 H LEU A 42 4.695 3.337 -3.825 1.00 0.00 H new ATOM 0 HA LEU A 42 6.058 1.587 -2.416 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.946 1.639 -5.085 1.00 0.00 H new ATOM 0 HB3 LEU A 42 6.367 0.615 -5.059 1.00 0.00 H new ATOM 0 HG LEU A 42 3.962 -0.345 -4.536 1.00 0.00 H new ATOM 0 HD11 LEU A 42 5.011 -2.124 -3.189 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.030 -1.653 -4.571 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.432 -1.084 -2.933 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.523 -0.479 -2.117 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.884 0.627 -1.813 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.456 1.197 -2.710 1.00 0.00 H new ATOM 591 N VAL A 43 8.445 1.123 -2.998 1.00 0.00 N ATOM 592 CA VAL A 43 9.890 1.049 -3.115 1.00 0.00 C ATOM 593 C VAL A 43 10.346 -0.379 -3.377 1.00 0.00 C ATOM 594 O VAL A 43 11.175 -0.628 -4.252 1.00 0.00 O ATOM 595 CB VAL A 43 10.570 1.562 -1.840 1.00 0.00 C ATOM 596 CG1 VAL A 43 10.915 3.037 -1.970 1.00 0.00 C ATOM 597 CG2 VAL A 43 9.687 1.318 -0.627 1.00 0.00 C ATOM 0 H VAL A 43 8.038 0.425 -2.376 1.00 0.00 H new ATOM 0 HA VAL A 43 10.177 1.678 -3.957 1.00 0.00 H new ATOM 0 HB VAL A 43 11.499 1.009 -1.701 1.00 0.00 H new ATOM 0 HG11 VAL A 43 11.396 3.380 -1.054 1.00 0.00 H new ATOM 0 HG12 VAL A 43 11.593 3.179 -2.812 1.00 0.00 H new ATOM 0 HG13 VAL A 43 10.003 3.611 -2.137 1.00 0.00 H new ATOM 0 HG21 VAL A 43 10.187 1.689 0.268 1.00 0.00 H new ATOM 0 HG22 VAL A 43 8.739 1.841 -0.756 1.00 0.00 H new ATOM 0 HG23 VAL A 43 9.501 0.249 -0.522 1.00 0.00 H new ATOM 607 N HIS A 44 9.790 -1.314 -2.618 1.00 0.00 N ATOM 608 CA HIS A 44 10.123 -2.720 -2.768 1.00 0.00 C ATOM 609 C HIS A 44 8.906 -3.586 -2.487 1.00 0.00 C ATOM 610 O HIS A 44 8.306 -3.497 -1.421 1.00 0.00 O ATOM 611 CB HIS A 44 11.277 -3.118 -1.843 1.00 0.00 C ATOM 612 CG HIS A 44 11.777 -2.003 -0.981 1.00 0.00 C ATOM 613 ND1 HIS A 44 12.698 -1.070 -1.411 1.00 0.00 N ATOM 614 CD2 HIS A 44 11.485 -1.681 0.298 1.00 0.00 C ATOM 615 CE1 HIS A 44 12.950 -0.222 -0.429 1.00 0.00 C ATOM 616 NE2 HIS A 44 12.226 -0.570 0.618 1.00 0.00 N ATOM 0 H HIS A 44 9.103 -1.120 -1.889 1.00 0.00 H new ATOM 0 HA HIS A 44 10.442 -2.880 -3.798 1.00 0.00 H new ATOM 0 HB2 HIS A 44 10.951 -3.939 -1.205 1.00 0.00 H new ATOM 0 HB3 HIS A 44 12.102 -3.493 -2.449 1.00 0.00 H new ATOM 0 HD2 HIS A 44 10.797 -2.201 0.948 1.00 0.00 H new ATOM 0 HE1 HIS A 44 13.632 0.614 -0.476 1.00 0.00 H new ATOM 0 HE2 HIS A 44 12.218 -0.091 1.519 1.00 0.00 H new ATOM 625 N LYS A 45 8.546 -4.413 -3.460 1.00 0.00 N ATOM 626 CA LYS A 45 7.392 -5.300 -3.337 1.00 0.00 C ATOM 627 C LYS A 45 7.662 -6.427 -2.342 1.00 0.00 C ATOM 628 O LYS A 45 7.587 -7.606 -2.690 1.00 0.00 O ATOM 629 CB LYS A 45 7.027 -5.885 -4.703 1.00 0.00 C ATOM 630 CG LYS A 45 8.027 -6.912 -5.212 1.00 0.00 C ATOM 631 CD LYS A 45 7.380 -8.275 -5.397 1.00 0.00 C ATOM 632 CE LYS A 45 6.505 -8.313 -6.640 1.00 0.00 C ATOM 633 NZ LYS A 45 6.892 -9.422 -7.557 1.00 0.00 N ATOM 0 H LYS A 45 9.039 -4.489 -4.350 1.00 0.00 H new ATOM 0 HA LYS A 45 6.555 -4.710 -2.963 1.00 0.00 H new ATOM 0 HB2 LYS A 45 6.043 -6.349 -4.639 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.951 -5.074 -5.428 1.00 0.00 H new ATOM 0 HG2 LYS A 45 8.446 -6.575 -6.160 1.00 0.00 H new ATOM 0 HG3 LYS A 45 8.856 -6.994 -4.509 1.00 0.00 H new ATOM 0 HD2 LYS A 45 8.154 -9.039 -5.472 1.00 0.00 H new ATOM 0 HD3 LYS A 45 6.779 -8.515 -4.520 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.462 -8.432 -6.346 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.582 -7.362 -7.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.272 -9.414 -8.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.880 -9.295 -7.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.795 -10.332 -7.062 1.00 0.00 H new ATOM 647 N GLY A 46 7.971 -6.055 -1.106 1.00 0.00 N ATOM 648 CA GLY A 46 8.242 -7.032 -0.073 1.00 0.00 C ATOM 649 C GLY A 46 8.405 -6.375 1.279 1.00 0.00 C ATOM 650 O GLY A 46 7.960 -5.246 1.480 1.00 0.00 O ATOM 0 H GLY A 46 8.039 -5.084 -0.800 1.00 0.00 H new ATOM 0 HA2 GLY A 46 7.428 -7.755 -0.032 1.00 0.00 H new ATOM 0 HA3 GLY A 46 9.148 -7.585 -0.322 1.00 0.00 H new ATOM 654 N ARG A 47 9.042 -7.069 2.211 1.00 0.00 N ATOM 655 CA ARG A 47 9.251 -6.516 3.539 1.00 0.00 C ATOM 656 C ARG A 47 10.560 -5.745 3.600 1.00 0.00 C ATOM 657 O ARG A 47 11.431 -6.037 4.420 1.00 0.00 O ATOM 658 CB ARG A 47 9.236 -7.623 4.598 1.00 0.00 C ATOM 659 CG ARG A 47 8.348 -8.802 4.233 1.00 0.00 C ATOM 660 CD ARG A 47 8.382 -9.877 5.308 1.00 0.00 C ATOM 661 NE ARG A 47 7.986 -9.361 6.615 1.00 0.00 N ATOM 662 CZ ARG A 47 7.464 -10.116 7.575 1.00 0.00 C ATOM 663 NH1 ARG A 47 7.271 -11.412 7.370 1.00 0.00 N ATOM 664 NH2 ARG A 47 7.135 -9.578 8.743 1.00 0.00 N ATOM 0 H ARG A 47 9.419 -8.007 2.074 1.00 0.00 H new ATOM 0 HA ARG A 47 8.433 -5.827 3.750 1.00 0.00 H new ATOM 0 HB2 ARG A 47 10.254 -7.980 4.753 1.00 0.00 H new ATOM 0 HB3 ARG A 47 8.898 -7.204 5.545 1.00 0.00 H new ATOM 0 HG2 ARG A 47 7.323 -8.458 4.093 1.00 0.00 H new ATOM 0 HG3 ARG A 47 8.675 -9.225 3.283 1.00 0.00 H new ATOM 0 HD2 ARG A 47 7.717 -10.693 5.025 1.00 0.00 H new ATOM 0 HD3 ARG A 47 9.388 -10.293 5.373 1.00 0.00 H new ATOM 0 HE ARG A 47 8.117 -8.367 6.801 1.00 0.00 H new ATOM 0 HH11 ARG A 47 7.524 -11.830 6.474 1.00 0.00 H new ATOM 0 HH12 ARG A 47 6.870 -11.991 8.108 1.00 0.00 H new ATOM 0 HH21 ARG A 47 7.283 -8.582 8.905 1.00 0.00 H new ATOM 0 HH22 ARG A 47 6.734 -10.161 9.478 1.00 0.00 H new ATOM 678 N CYS A 48 10.685 -4.749 2.730 1.00 0.00 N ATOM 679 CA CYS A 48 11.878 -3.921 2.686 1.00 0.00 C ATOM 680 C CYS A 48 13.139 -4.764 2.847 1.00 0.00 C ATOM 681 O CYS A 48 13.199 -5.859 2.251 1.00 0.00 O ATOM 682 CB CYS A 48 11.806 -2.862 3.782 1.00 0.00 C ATOM 683 SG CYS A 48 10.998 -1.312 3.268 1.00 0.00 S ATOM 684 OXT CYS A 48 14.058 -4.319 3.567 1.00 0.00 O ATOM 0 H CYS A 48 9.972 -4.497 2.046 1.00 0.00 H new ATOM 0 HA CYS A 48 11.925 -3.433 1.713 1.00 0.00 H new ATOM 0 HB2 CYS A 48 11.268 -3.274 4.635 1.00 0.00 H new ATOM 0 HB3 CYS A 48 12.817 -2.637 4.122 1.00 0.00 H new TER 689 CYS A 48