USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=10 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+ -133:sc= -1.72 (180deg=-4.7!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.1! USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc=-0.00925 X(o=-0.0093,f=-0.069) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -0.0162 USER MOD Single : A 22 THR OG1 : rot -47:sc= 1.27 USER MOD Single : A 23 TYR OH : rot -176:sc= -1.97 USER MOD Single : A 25 ASN : amide:sc= -4.1! C(o=-4.1!,f=-13!) USER MOD Single : A 28 MET CE :methyl -117:sc= -0.403 (180deg=-3.21!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= -0.0118 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.139 USER MOD Single : A 44 HIS : no HD1:sc= -18.9! C(o=-19!,f=-17!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -10.659 5.544 -7.486 1.00 0.00 N ATOM 2 CA LYS A 1 -9.175 5.510 -7.567 1.00 0.00 C ATOM 3 C LYS A 1 -8.541 6.097 -6.312 1.00 0.00 C ATOM 4 O LYS A 1 -7.766 5.433 -5.624 1.00 0.00 O ATOM 5 CB LYS A 1 -8.735 6.304 -8.797 1.00 0.00 C ATOM 6 CG LYS A 1 -7.942 5.484 -9.800 1.00 0.00 C ATOM 7 CD LYS A 1 -7.918 6.152 -11.167 1.00 0.00 C ATOM 8 CE LYS A 1 -6.495 6.378 -11.652 1.00 0.00 C ATOM 9 NZ LYS A 1 -6.009 7.748 -11.328 1.00 0.00 N ATOM 0 H1 LYS A 1 -11.043 4.620 -7.769 1.00 0.00 H new ATOM 0 H2 LYS A 1 -10.949 5.755 -6.510 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.025 6.280 -8.123 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.846 4.474 -7.649 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -9.617 6.711 -9.290 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.130 7.152 -8.474 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -6.922 5.353 -9.439 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.380 4.490 -9.887 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.454 5.532 -11.885 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.442 7.106 -11.116 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.834 5.641 -11.195 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.450 6.222 -12.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -5.035 7.862 -11.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.624 8.452 -11.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.028 7.888 -10.298 1.00 0.00 H new ATOM 25 N PRO A 2 -8.861 7.363 -6.004 1.00 0.00 N ATOM 26 CA PRO A 2 -8.325 8.061 -4.834 1.00 0.00 C ATOM 27 C PRO A 2 -9.122 7.778 -3.571 1.00 0.00 C ATOM 28 O PRO A 2 -9.357 8.665 -2.752 1.00 0.00 O ATOM 29 CB PRO A 2 -8.471 9.519 -5.240 1.00 0.00 C ATOM 30 CG PRO A 2 -9.737 9.532 -6.024 1.00 0.00 C ATOM 31 CD PRO A 2 -9.770 8.226 -6.779 1.00 0.00 C ATOM 0 HA PRO A 2 -7.307 7.756 -4.591 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.529 10.174 -4.371 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.624 9.857 -5.838 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -10.602 9.625 -5.367 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.764 10.380 -6.709 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -10.777 7.812 -6.823 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.430 8.347 -7.808 1.00 0.00 H new ATOM 39 N ASP A 3 -9.533 6.533 -3.432 1.00 0.00 N ATOM 40 CA ASP A 3 -10.310 6.101 -2.276 1.00 0.00 C ATOM 41 C ASP A 3 -10.511 4.590 -2.296 1.00 0.00 C ATOM 42 O ASP A 3 -11.641 4.103 -2.284 1.00 0.00 O ATOM 43 CB ASP A 3 -11.665 6.809 -2.256 1.00 0.00 C ATOM 44 CG ASP A 3 -12.172 7.051 -0.848 1.00 0.00 C ATOM 45 OD1 ASP A 3 -11.625 6.441 0.095 1.00 0.00 O ATOM 46 OD2 ASP A 3 -13.115 7.853 -0.687 1.00 0.00 O ATOM 0 H ASP A 3 -9.342 5.794 -4.109 1.00 0.00 H new ATOM 0 HA ASP A 3 -9.758 6.365 -1.374 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -11.581 7.762 -2.777 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -12.393 6.210 -2.803 1.00 0.00 H new ATOM 51 N ALA A 4 -9.407 3.853 -2.332 1.00 0.00 N ATOM 52 CA ALA A 4 -9.460 2.398 -2.358 1.00 0.00 C ATOM 53 C ALA A 4 -9.202 1.811 -0.974 1.00 0.00 C ATOM 54 O ALA A 4 -8.187 2.108 -0.344 1.00 0.00 O ATOM 55 CB ALA A 4 -8.450 1.859 -3.358 1.00 0.00 C ATOM 0 H ALA A 4 -8.464 4.241 -2.344 1.00 0.00 H new ATOM 0 HA ALA A 4 -10.462 2.099 -2.666 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -8.496 0.770 -3.371 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.681 2.244 -4.351 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.448 2.176 -3.070 1.00 0.00 H new ATOM 61 N PRO A 5 -10.121 0.962 -0.485 1.00 0.00 N ATOM 62 CA PRO A 5 -9.991 0.326 0.831 1.00 0.00 C ATOM 63 C PRO A 5 -8.780 -0.600 0.903 1.00 0.00 C ATOM 64 O PRO A 5 -7.916 -0.573 0.028 1.00 0.00 O ATOM 65 CB PRO A 5 -11.288 -0.482 0.984 1.00 0.00 C ATOM 66 CG PRO A 5 -12.218 0.060 -0.050 1.00 0.00 C ATOM 67 CD PRO A 5 -11.354 0.553 -1.173 1.00 0.00 C ATOM 0 HA PRO A 5 -9.844 1.063 1.621 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -11.108 -1.546 0.831 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -11.705 -0.370 1.985 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -12.906 -0.711 -0.398 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -12.825 0.868 0.358 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.165 -0.228 -1.910 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.816 1.386 -1.702 1.00 0.00 H new ATOM 75 N CYS A 6 -8.725 -1.421 1.948 1.00 0.00 N ATOM 76 CA CYS A 6 -7.617 -2.354 2.124 1.00 0.00 C ATOM 77 C CYS A 6 -8.108 -3.790 2.102 1.00 0.00 C ATOM 78 O CYS A 6 -7.791 -4.582 2.990 1.00 0.00 O ATOM 79 CB CYS A 6 -6.877 -2.076 3.435 1.00 0.00 C ATOM 80 SG CYS A 6 -7.804 -1.034 4.606 1.00 0.00 S ATOM 0 H CYS A 6 -9.432 -1.459 2.683 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.926 -2.210 1.293 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.644 -3.026 3.916 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.927 -1.592 3.208 1.00 0.00 H new ATOM 85 N ILE A 7 -8.887 -4.118 1.084 1.00 0.00 N ATOM 86 CA ILE A 7 -9.427 -5.454 0.949 1.00 0.00 C ATOM 87 C ILE A 7 -9.553 -5.855 -0.517 1.00 0.00 C ATOM 88 O ILE A 7 -10.650 -6.111 -1.015 1.00 0.00 O ATOM 89 CB ILE A 7 -10.800 -5.545 1.613 1.00 0.00 C ATOM 90 CG1 ILE A 7 -10.670 -5.367 3.127 1.00 0.00 C ATOM 91 CG2 ILE A 7 -11.460 -6.874 1.278 1.00 0.00 C ATOM 92 CD1 ILE A 7 -11.068 -3.990 3.610 1.00 0.00 C ATOM 0 H ILE A 7 -9.158 -3.474 0.340 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.735 -6.137 1.442 1.00 0.00 H new ATOM 0 HB ILE A 7 -11.431 -4.744 1.229 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -11.290 -6.112 3.627 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -9.638 -5.562 3.420 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.438 -6.926 1.757 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.581 -6.958 0.198 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.835 -7.691 1.638 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -10.951 -3.936 4.692 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -10.432 -3.241 3.138 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -12.109 -3.799 3.348 1.00 0.00 H new ATOM 104 N CYS A 8 -8.420 -5.919 -1.200 1.00 0.00 N ATOM 105 CA CYS A 8 -8.396 -6.303 -2.603 1.00 0.00 C ATOM 106 C CYS A 8 -8.321 -7.816 -2.722 1.00 0.00 C ATOM 107 O CYS A 8 -8.918 -8.421 -3.614 1.00 0.00 O ATOM 108 CB CYS A 8 -7.196 -5.665 -3.296 1.00 0.00 C ATOM 109 SG CYS A 8 -7.617 -4.271 -4.386 1.00 0.00 S ATOM 0 H CYS A 8 -7.504 -5.709 -0.804 1.00 0.00 H new ATOM 0 HA CYS A 8 -9.309 -5.954 -3.084 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.494 -5.319 -2.537 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.682 -6.427 -3.882 1.00 0.00 H new ATOM 114 N THR A 9 -7.573 -8.411 -1.805 1.00 0.00 N ATOM 115 CA THR A 9 -7.385 -9.850 -1.766 1.00 0.00 C ATOM 116 C THR A 9 -6.655 -10.244 -0.496 1.00 0.00 C ATOM 117 O THR A 9 -6.403 -9.411 0.374 1.00 0.00 O ATOM 118 CB THR A 9 -6.573 -10.306 -2.974 1.00 0.00 C ATOM 119 OG1 THR A 9 -6.189 -11.664 -2.838 1.00 0.00 O ATOM 120 CG2 THR A 9 -5.316 -9.492 -3.191 1.00 0.00 C ATOM 0 H THR A 9 -7.080 -7.908 -1.067 1.00 0.00 H new ATOM 0 HA THR A 9 -8.364 -10.329 -1.786 1.00 0.00 H new ATOM 0 HB THR A 9 -7.230 -10.166 -3.833 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.671 -11.938 -3.623 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.785 -9.868 -4.066 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.582 -8.447 -3.350 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.674 -9.574 -2.314 1.00 0.00 H new ATOM 128 N MET A 10 -6.282 -11.509 -0.413 1.00 0.00 N ATOM 129 CA MET A 10 -5.540 -12.002 0.729 1.00 0.00 C ATOM 130 C MET A 10 -4.195 -12.535 0.262 1.00 0.00 C ATOM 131 O MET A 10 -3.521 -13.275 0.977 1.00 0.00 O ATOM 132 CB MET A 10 -6.320 -13.093 1.463 1.00 0.00 C ATOM 133 CG MET A 10 -6.944 -12.627 2.769 1.00 0.00 C ATOM 134 SD MET A 10 -5.978 -13.112 4.212 1.00 0.00 S ATOM 135 CE MET A 10 -6.467 -14.826 4.386 1.00 0.00 C ATOM 0 H MET A 10 -6.482 -12.212 -1.124 1.00 0.00 H new ATOM 0 HA MET A 10 -5.384 -11.180 1.428 1.00 0.00 H new ATOM 0 HB2 MET A 10 -7.107 -13.467 0.808 1.00 0.00 H new ATOM 0 HB3 MET A 10 -5.652 -13.929 1.668 1.00 0.00 H new ATOM 0 HG2 MET A 10 -7.045 -11.542 2.752 1.00 0.00 H new ATOM 0 HG3 MET A 10 -7.949 -13.039 2.854 1.00 0.00 H new ATOM 0 HE1 MET A 10 -5.952 -15.267 5.240 1.00 0.00 H new ATOM 0 HE2 MET A 10 -7.544 -14.883 4.543 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.203 -15.373 3.481 1.00 0.00 H new ATOM 145 N GLN A 11 -3.808 -12.138 -0.950 1.00 0.00 N ATOM 146 CA GLN A 11 -2.539 -12.557 -1.526 1.00 0.00 C ATOM 147 C GLN A 11 -1.389 -11.872 -0.806 1.00 0.00 C ATOM 148 O GLN A 11 -0.610 -11.142 -1.419 1.00 0.00 O ATOM 149 CB GLN A 11 -2.497 -12.227 -3.019 1.00 0.00 C ATOM 150 CG GLN A 11 -2.912 -13.387 -3.908 1.00 0.00 C ATOM 151 CD GLN A 11 -1.827 -14.438 -4.036 1.00 0.00 C ATOM 152 OE1 GLN A 11 -0.692 -14.131 -4.402 1.00 0.00 O ATOM 153 NE2 GLN A 11 -2.170 -15.684 -3.733 1.00 0.00 N ATOM 0 H GLN A 11 -4.360 -11.525 -1.550 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.440 -13.636 -1.406 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.152 -11.378 -3.214 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.486 -11.918 -3.286 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.813 -13.847 -3.502 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.166 -13.009 -4.898 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.123 -15.892 -3.434 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.481 -16.433 -3.799 1.00 0.00 H new ATOM 162 N TYR A 12 -1.314 -12.110 0.502 1.00 0.00 N ATOM 163 CA TYR A 12 -0.284 -11.529 1.363 1.00 0.00 C ATOM 164 C TYR A 12 0.926 -11.049 0.570 1.00 0.00 C ATOM 165 O TYR A 12 1.933 -11.749 0.472 1.00 0.00 O ATOM 166 CB TYR A 12 0.160 -12.553 2.409 1.00 0.00 C ATOM 167 CG TYR A 12 1.188 -12.021 3.381 1.00 0.00 C ATOM 168 CD1 TYR A 12 1.008 -10.795 4.010 1.00 0.00 C ATOM 169 CD2 TYR A 12 2.337 -12.746 3.672 1.00 0.00 C ATOM 170 CE1 TYR A 12 1.945 -10.307 4.900 1.00 0.00 C ATOM 171 CE2 TYR A 12 3.278 -12.265 4.562 1.00 0.00 C ATOM 172 CZ TYR A 12 3.077 -11.044 5.174 1.00 0.00 C ATOM 173 OH TYR A 12 4.012 -10.561 6.060 1.00 0.00 O ATOM 0 H TYR A 12 -1.969 -12.714 0.998 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.723 -10.661 1.854 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.713 -12.892 2.967 1.00 0.00 H new ATOM 0 HB3 TYR A 12 0.571 -13.425 1.900 1.00 0.00 H new ATOM 0 HD1 TYR A 12 0.122 -10.215 3.800 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.497 -13.701 3.195 1.00 0.00 H new ATOM 0 HE1 TYR A 12 1.791 -9.352 5.379 1.00 0.00 H new ATOM 0 HE2 TYR A 12 4.166 -12.841 4.778 1.00 0.00 H new ATOM 0 HH TYR A 12 4.748 -11.203 6.141 1.00 0.00 H new ATOM 183 N ASP A 13 0.826 -9.843 0.017 1.00 0.00 N ATOM 184 CA ASP A 13 1.918 -9.267 -0.751 1.00 0.00 C ATOM 185 C ASP A 13 2.394 -7.985 -0.090 1.00 0.00 C ATOM 186 O ASP A 13 2.192 -6.890 -0.615 1.00 0.00 O ATOM 187 CB ASP A 13 1.472 -8.985 -2.188 1.00 0.00 C ATOM 188 CG ASP A 13 2.305 -9.736 -3.208 1.00 0.00 C ATOM 189 OD1 ASP A 13 2.061 -10.945 -3.400 1.00 0.00 O ATOM 190 OD2 ASP A 13 3.201 -9.114 -3.817 1.00 0.00 O ATOM 0 H ASP A 13 -0.000 -9.249 0.088 1.00 0.00 H new ATOM 0 HA ASP A 13 2.741 -9.981 -0.779 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.424 -9.264 -2.302 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.540 -7.915 -2.384 1.00 0.00 H new ATOM 195 N PRO A 14 3.030 -8.105 1.086 1.00 0.00 N ATOM 196 CA PRO A 14 3.528 -6.950 1.828 1.00 0.00 C ATOM 197 C PRO A 14 4.532 -6.141 1.020 1.00 0.00 C ATOM 198 O PRO A 14 5.724 -6.448 0.997 1.00 0.00 O ATOM 199 CB PRO A 14 4.190 -7.557 3.067 1.00 0.00 C ATOM 200 CG PRO A 14 4.407 -8.992 2.735 1.00 0.00 C ATOM 201 CD PRO A 14 3.308 -9.369 1.783 1.00 0.00 C ATOM 0 HA PRO A 14 2.728 -6.251 2.072 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.133 -7.059 3.293 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.554 -7.449 3.945 1.00 0.00 H new ATOM 0 HG2 PRO A 14 5.386 -9.143 2.280 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.374 -9.609 3.633 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.623 -10.151 1.092 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.429 -9.743 2.308 1.00 0.00 H new ATOM 209 N VAL A 15 4.033 -5.108 0.353 1.00 0.00 N ATOM 210 CA VAL A 15 4.855 -4.249 -0.462 1.00 0.00 C ATOM 211 C VAL A 15 5.209 -2.981 0.281 1.00 0.00 C ATOM 212 O VAL A 15 4.341 -2.273 0.794 1.00 0.00 O ATOM 213 CB VAL A 15 4.133 -3.896 -1.771 1.00 0.00 C ATOM 214 CG1 VAL A 15 3.761 -5.158 -2.533 1.00 0.00 C ATOM 215 CG2 VAL A 15 2.898 -3.052 -1.489 1.00 0.00 C ATOM 0 H VAL A 15 3.046 -4.850 0.367 1.00 0.00 H new ATOM 0 HA VAL A 15 5.773 -4.788 -0.695 1.00 0.00 H new ATOM 0 HB VAL A 15 4.811 -3.311 -2.392 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.250 -4.888 -3.457 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.664 -5.720 -2.769 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.101 -5.772 -1.920 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.399 -2.812 -2.428 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.215 -3.609 -0.848 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.194 -2.130 -0.989 1.00 0.00 H new ATOM 225 N CYS A 16 6.495 -2.708 0.330 1.00 0.00 N ATOM 226 CA CYS A 16 7.005 -1.537 0.999 1.00 0.00 C ATOM 227 C CYS A 16 6.820 -0.302 0.137 1.00 0.00 C ATOM 228 O CYS A 16 7.289 -0.247 -1.001 1.00 0.00 O ATOM 229 CB CYS A 16 8.468 -1.749 1.349 1.00 0.00 C ATOM 230 SG CYS A 16 8.834 -1.566 3.123 1.00 0.00 S ATOM 0 H CYS A 16 7.214 -3.294 -0.094 1.00 0.00 H new ATOM 0 HA CYS A 16 6.445 -1.379 1.920 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.768 -2.746 1.027 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.073 -1.037 0.788 1.00 0.00 H new ATOM 235 N GLY A 17 6.114 0.685 0.681 1.00 0.00 N ATOM 236 CA GLY A 17 5.862 1.894 -0.060 1.00 0.00 C ATOM 237 C GLY A 17 6.627 3.078 0.470 1.00 0.00 C ATOM 238 O GLY A 17 6.846 3.209 1.691 1.00 0.00 O ATOM 0 H GLY A 17 5.716 0.663 1.620 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.127 1.735 -1.105 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.795 2.115 -0.032 1.00 0.00 H new ATOM 242 N SER A 18 7.032 3.929 -0.470 1.00 0.00 N ATOM 243 CA SER A 18 7.784 5.131 -0.170 1.00 0.00 C ATOM 244 C SER A 18 7.099 5.930 0.914 1.00 0.00 C ATOM 245 O SER A 18 6.186 6.716 0.653 1.00 0.00 O ATOM 246 CB SER A 18 7.958 5.986 -1.427 1.00 0.00 C ATOM 247 OG SER A 18 8.177 7.346 -1.093 1.00 0.00 O ATOM 0 H SER A 18 6.844 3.798 -1.464 1.00 0.00 H new ATOM 0 HA SER A 18 8.770 4.834 0.187 1.00 0.00 H new ATOM 0 HB2 SER A 18 8.799 5.612 -2.011 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.071 5.901 -2.054 1.00 0.00 H new ATOM 0 HG SER A 18 8.287 7.871 -1.913 1.00 0.00 H new ATOM 253 N ASP A 19 7.558 5.695 2.128 1.00 0.00 N ATOM 254 CA ASP A 19 7.039 6.349 3.316 1.00 0.00 C ATOM 255 C ASP A 19 7.652 5.691 4.540 1.00 0.00 C ATOM 256 O ASP A 19 7.849 6.321 5.577 1.00 0.00 O ATOM 257 CB ASP A 19 5.514 6.249 3.367 1.00 0.00 C ATOM 258 CG ASP A 19 4.870 7.502 3.924 1.00 0.00 C ATOM 259 OD1 ASP A 19 5.603 8.355 4.467 1.00 0.00 O ATOM 260 OD2 ASP A 19 3.631 7.630 3.819 1.00 0.00 O ATOM 0 H ASP A 19 8.312 5.036 2.321 1.00 0.00 H new ATOM 0 HA ASP A 19 7.302 7.406 3.293 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.131 6.063 2.364 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.229 5.394 3.980 1.00 0.00 H new ATOM 265 N GLY A 20 7.952 4.404 4.391 1.00 0.00 N ATOM 266 CA GLY A 20 8.544 3.644 5.462 1.00 0.00 C ATOM 267 C GLY A 20 7.596 2.590 5.970 1.00 0.00 C ATOM 268 O GLY A 20 7.573 2.297 7.167 1.00 0.00 O ATOM 0 H GLY A 20 7.791 3.875 3.534 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.463 3.173 5.113 1.00 0.00 H new ATOM 0 HA3 GLY A 20 8.819 4.313 6.277 1.00 0.00 H new ATOM 272 N ILE A 21 6.784 2.029 5.075 1.00 0.00 N ATOM 273 CA ILE A 21 5.818 1.024 5.503 1.00 0.00 C ATOM 274 C ILE A 21 5.702 -0.152 4.544 1.00 0.00 C ATOM 275 O ILE A 21 5.863 -0.007 3.333 1.00 0.00 O ATOM 276 CB ILE A 21 4.432 1.657 5.680 1.00 0.00 C ATOM 277 CG1 ILE A 21 4.489 2.731 6.775 1.00 0.00 C ATOM 278 CG2 ILE A 21 3.395 0.585 5.997 1.00 0.00 C ATOM 279 CD1 ILE A 21 3.266 2.780 7.662 1.00 0.00 C ATOM 0 H ILE A 21 6.775 2.246 4.078 1.00 0.00 H new ATOM 0 HA ILE A 21 6.190 0.638 6.452 1.00 0.00 H new ATOM 0 HB ILE A 21 4.131 2.137 4.749 1.00 0.00 H new ATOM 0 HG12 ILE A 21 5.367 2.554 7.396 1.00 0.00 H new ATOM 0 HG13 ILE A 21 4.622 3.706 6.305 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.417 1.050 6.120 1.00 0.00 H new ATOM 0 HG22 ILE A 21 3.355 -0.135 5.180 1.00 0.00 H new ATOM 0 HG23 ILE A 21 3.671 0.073 6.919 1.00 0.00 H new ATOM 0 HD11 ILE A 21 3.389 3.566 8.408 1.00 0.00 H new ATOM 0 HD12 ILE A 21 2.385 2.990 7.056 1.00 0.00 H new ATOM 0 HD13 ILE A 21 3.141 1.820 8.163 1.00 0.00 H new ATOM 291 N THR A 22 5.383 -1.316 5.111 1.00 0.00 N ATOM 292 CA THR A 22 5.195 -2.537 4.333 1.00 0.00 C ATOM 293 C THR A 22 3.712 -2.876 4.285 1.00 0.00 C ATOM 294 O THR A 22 3.152 -3.412 5.241 1.00 0.00 O ATOM 295 CB THR A 22 5.983 -3.701 4.934 1.00 0.00 C ATOM 296 OG1 THR A 22 7.284 -3.288 5.315 1.00 0.00 O ATOM 297 CG2 THR A 22 6.130 -4.868 3.983 1.00 0.00 C ATOM 0 H THR A 22 5.249 -1.437 6.115 1.00 0.00 H new ATOM 0 HA THR A 22 5.568 -2.370 3.322 1.00 0.00 H new ATOM 0 HB THR A 22 5.407 -4.025 5.801 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.688 -2.769 4.589 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.698 -5.662 4.467 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.143 -5.242 3.711 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.655 -4.542 3.085 1.00 0.00 H new ATOM 305 N TYR A 23 3.077 -2.523 3.179 1.00 0.00 N ATOM 306 CA TYR A 23 1.648 -2.743 3.005 1.00 0.00 C ATOM 307 C TYR A 23 1.330 -4.159 2.562 1.00 0.00 C ATOM 308 O TYR A 23 1.806 -4.621 1.532 1.00 0.00 O ATOM 309 CB TYR A 23 1.136 -1.724 2.006 1.00 0.00 C ATOM 310 CG TYR A 23 1.596 -0.335 2.374 1.00 0.00 C ATOM 311 CD1 TYR A 23 0.951 0.393 3.365 1.00 0.00 C ATOM 312 CD2 TYR A 23 2.704 0.232 1.759 1.00 0.00 C ATOM 313 CE1 TYR A 23 1.396 1.650 3.729 1.00 0.00 C ATOM 314 CE2 TYR A 23 3.152 1.488 2.113 1.00 0.00 C ATOM 315 CZ TYR A 23 2.496 2.193 3.098 1.00 0.00 C ATOM 316 OH TYR A 23 2.944 3.442 3.459 1.00 0.00 O ATOM 0 H TYR A 23 3.532 -2.079 2.381 1.00 0.00 H new ATOM 0 HA TYR A 23 1.147 -2.616 3.965 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.491 -1.977 1.007 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.047 -1.755 1.974 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.088 -0.029 3.859 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.224 -0.320 0.990 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.885 2.204 4.503 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.012 1.916 1.620 1.00 0.00 H new ATOM 0 HH TYR A 23 3.688 3.704 2.877 1.00 0.00 H new ATOM 326 N GLY A 24 0.498 -4.832 3.347 1.00 0.00 N ATOM 327 CA GLY A 24 0.107 -6.194 3.041 1.00 0.00 C ATOM 328 C GLY A 24 -0.134 -6.395 1.569 1.00 0.00 C ATOM 329 O GLY A 24 0.021 -7.497 1.047 1.00 0.00 O ATOM 0 H GLY A 24 0.084 -4.454 4.199 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.885 -6.879 3.378 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.798 -6.444 3.594 1.00 0.00 H new ATOM 333 N ASN A 25 -0.512 -5.319 0.899 1.00 0.00 N ATOM 334 CA ASN A 25 -0.777 -5.368 -0.532 1.00 0.00 C ATOM 335 C ASN A 25 -0.817 -3.966 -1.134 1.00 0.00 C ATOM 336 O ASN A 25 -1.256 -3.016 -0.488 1.00 0.00 O ATOM 337 CB ASN A 25 -2.103 -6.091 -0.803 1.00 0.00 C ATOM 338 CG ASN A 25 -2.039 -7.575 -0.489 1.00 0.00 C ATOM 339 OD1 ASN A 25 -1.081 -8.257 -0.853 1.00 0.00 O ATOM 340 ND2 ASN A 25 -3.067 -8.088 0.184 1.00 0.00 N ATOM 0 H ASN A 25 -0.643 -4.400 1.322 1.00 0.00 H new ATOM 0 HA ASN A 25 0.036 -5.920 -1.004 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.891 -5.632 -0.206 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.377 -5.957 -1.849 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.080 -9.081 0.416 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.842 -7.488 0.467 1.00 0.00 H new ATOM 347 N ALA A 26 -0.365 -3.844 -2.380 1.00 0.00 N ATOM 348 CA ALA A 26 -0.367 -2.558 -3.067 1.00 0.00 C ATOM 349 C ALA A 26 -1.735 -1.906 -2.932 1.00 0.00 C ATOM 350 O ALA A 26 -1.863 -0.680 -2.932 1.00 0.00 O ATOM 351 CB ALA A 26 0.001 -2.737 -4.532 1.00 0.00 C ATOM 0 H ALA A 26 0.006 -4.618 -2.932 1.00 0.00 H new ATOM 0 HA ALA A 26 0.379 -1.909 -2.609 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.005 -1.767 -5.030 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.996 -3.177 -4.606 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.723 -3.396 -5.011 1.00 0.00 H new ATOM 357 N CYS A 27 -2.750 -2.748 -2.789 1.00 0.00 N ATOM 358 CA CYS A 27 -4.119 -2.295 -2.613 1.00 0.00 C ATOM 359 C CYS A 27 -4.285 -1.814 -1.189 1.00 0.00 C ATOM 360 O CYS A 27 -4.719 -0.690 -0.946 1.00 0.00 O ATOM 361 CB CYS A 27 -5.100 -3.419 -2.927 1.00 0.00 C ATOM 362 SG CYS A 27 -5.857 -3.288 -4.581 1.00 0.00 S ATOM 0 H CYS A 27 -2.645 -3.763 -2.792 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.331 -1.477 -3.301 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.582 -4.375 -2.849 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.889 -3.422 -2.175 1.00 0.00 H new ATOM 367 N MET A 28 -3.863 -2.643 -0.241 1.00 0.00 N ATOM 368 CA MET A 28 -3.899 -2.244 1.151 1.00 0.00 C ATOM 369 C MET A 28 -3.319 -0.847 1.205 1.00 0.00 C ATOM 370 O MET A 28 -3.827 0.048 1.879 1.00 0.00 O ATOM 371 CB MET A 28 -3.067 -3.203 1.990 1.00 0.00 C ATOM 372 CG MET A 28 -3.641 -4.608 2.046 1.00 0.00 C ATOM 373 SD MET A 28 -4.155 -5.084 3.707 1.00 0.00 S ATOM 374 CE MET A 28 -3.534 -6.762 3.780 1.00 0.00 C ATOM 0 H MET A 28 -3.498 -3.580 -0.412 1.00 0.00 H new ATOM 0 HA MET A 28 -4.914 -2.262 1.548 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.057 -3.247 1.583 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.986 -2.811 3.004 1.00 0.00 H new ATOM 0 HG2 MET A 28 -4.496 -4.674 1.373 1.00 0.00 H new ATOM 0 HG3 MET A 28 -2.895 -5.316 1.684 1.00 0.00 H new ATOM 0 HE1 MET A 28 -4.368 -7.454 3.894 1.00 0.00 H new ATOM 0 HE2 MET A 28 -2.996 -6.991 2.860 1.00 0.00 H new ATOM 0 HE3 MET A 28 -2.859 -6.864 4.630 1.00 0.00 H new ATOM 384 N LEU A 29 -2.277 -0.679 0.401 1.00 0.00 N ATOM 385 CA LEU A 29 -1.619 0.596 0.234 1.00 0.00 C ATOM 386 C LEU A 29 -2.637 1.643 -0.118 1.00 0.00 C ATOM 387 O LEU A 29 -2.755 2.670 0.543 1.00 0.00 O ATOM 388 CB LEU A 29 -0.608 0.499 -0.892 1.00 0.00 C ATOM 389 CG LEU A 29 0.809 0.888 -0.509 1.00 0.00 C ATOM 390 CD1 LEU A 29 1.587 1.323 -1.733 1.00 0.00 C ATOM 391 CD2 LEU A 29 0.785 2.012 0.515 1.00 0.00 C ATOM 0 H LEU A 29 -1.868 -1.431 -0.153 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.116 0.865 1.163 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.600 -0.524 -1.268 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.936 1.137 -1.712 1.00 0.00 H new ATOM 0 HG LEU A 29 1.300 0.019 -0.072 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.600 1.598 -1.441 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.626 0.503 -2.450 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.095 2.181 -2.191 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.806 2.283 0.782 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.279 2.879 0.091 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.252 1.681 1.406 1.00 0.00 H new ATOM 403 N LEU A 30 -3.382 1.360 -1.166 1.00 0.00 N ATOM 404 CA LEU A 30 -4.417 2.264 -1.597 1.00 0.00 C ATOM 405 C LEU A 30 -5.246 2.652 -0.382 1.00 0.00 C ATOM 406 O LEU A 30 -5.725 3.782 -0.272 1.00 0.00 O ATOM 407 CB LEU A 30 -5.281 1.603 -2.670 1.00 0.00 C ATOM 408 CG LEU A 30 -4.792 1.801 -4.104 1.00 0.00 C ATOM 409 CD1 LEU A 30 -5.679 1.042 -5.078 1.00 0.00 C ATOM 410 CD2 LEU A 30 -4.752 3.281 -4.455 1.00 0.00 C ATOM 0 H LEU A 30 -3.288 0.515 -1.730 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.981 3.160 -2.038 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -5.335 0.534 -2.465 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.295 1.994 -2.591 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.780 1.404 -4.182 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.316 1.194 -6.095 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.655 -0.021 -4.839 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.703 1.408 -4.999 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.401 3.403 -5.480 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.752 3.704 -4.361 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.074 3.798 -3.776 1.00 0.00 H new ATOM 422 N CYS A 31 -5.368 1.710 0.559 1.00 0.00 N ATOM 423 CA CYS A 31 -6.098 1.967 1.793 1.00 0.00 C ATOM 424 C CYS A 31 -5.264 2.876 2.684 1.00 0.00 C ATOM 425 O CYS A 31 -5.792 3.714 3.415 1.00 0.00 O ATOM 426 CB CYS A 31 -6.410 0.662 2.524 1.00 0.00 C ATOM 427 SG CYS A 31 -7.768 0.796 3.733 1.00 0.00 S ATOM 0 H CYS A 31 -4.973 0.773 0.486 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.044 2.452 1.550 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.665 -0.102 1.790 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.511 0.322 3.039 1.00 0.00 H new ATOM 432 N ALA A 32 -3.948 2.713 2.585 1.00 0.00 N ATOM 433 CA ALA A 32 -3.011 3.524 3.342 1.00 0.00 C ATOM 434 C ALA A 32 -3.097 4.965 2.883 1.00 0.00 C ATOM 435 O ALA A 32 -3.425 5.859 3.660 1.00 0.00 O ATOM 436 CB ALA A 32 -1.595 2.993 3.176 1.00 0.00 C ATOM 0 H ALA A 32 -3.507 2.019 1.981 1.00 0.00 H new ATOM 0 HA ALA A 32 -3.270 3.474 4.400 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -0.905 3.612 3.750 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -1.547 1.966 3.537 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.317 3.021 2.122 1.00 0.00 H new ATOM 442 N SER A 33 -2.822 5.183 1.603 1.00 0.00 N ATOM 443 CA SER A 33 -2.894 6.520 1.036 1.00 0.00 C ATOM 444 C SER A 33 -4.283 7.111 1.265 1.00 0.00 C ATOM 445 O SER A 33 -4.476 8.324 1.177 1.00 0.00 O ATOM 446 CB SER A 33 -2.589 6.480 -0.463 1.00 0.00 C ATOM 447 OG SER A 33 -2.216 7.760 -0.943 1.00 0.00 O ATOM 0 H SER A 33 -2.549 4.455 0.943 1.00 0.00 H new ATOM 0 HA SER A 33 -2.152 7.147 1.530 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.786 5.768 -0.655 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.465 6.126 -1.006 1.00 0.00 H new ATOM 0 HG SER A 33 -2.025 7.707 -1.903 1.00 0.00 H new ATOM 453 N ALA A 34 -5.249 6.238 1.542 1.00 0.00 N ATOM 454 CA ALA A 34 -6.628 6.658 1.763 1.00 0.00 C ATOM 455 C ALA A 34 -6.878 7.156 3.188 1.00 0.00 C ATOM 456 O ALA A 34 -7.391 8.258 3.381 1.00 0.00 O ATOM 457 CB ALA A 34 -7.578 5.517 1.438 1.00 0.00 C ATOM 0 H ALA A 34 -5.100 5.232 1.619 1.00 0.00 H new ATOM 0 HA ALA A 34 -6.813 7.499 1.095 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -8.605 5.840 1.606 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -7.455 5.227 0.395 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.356 4.665 2.080 1.00 0.00 H new ATOM 463 N ARG A 35 -6.548 6.337 4.181 1.00 0.00 N ATOM 464 CA ARG A 35 -6.782 6.712 5.577 1.00 0.00 C ATOM 465 C ARG A 35 -5.516 7.214 6.269 1.00 0.00 C ATOM 466 O ARG A 35 -5.492 7.366 7.490 1.00 0.00 O ATOM 467 CB ARG A 35 -7.403 5.533 6.348 1.00 0.00 C ATOM 468 CG ARG A 35 -6.421 4.698 7.170 1.00 0.00 C ATOM 469 CD ARG A 35 -5.964 3.462 6.415 1.00 0.00 C ATOM 470 NE ARG A 35 -4.512 3.433 6.248 1.00 0.00 N ATOM 471 CZ ARG A 35 -3.768 2.332 6.352 1.00 0.00 C ATOM 472 NH1 ARG A 35 -4.331 1.153 6.586 1.00 0.00 N ATOM 473 NH2 ARG A 35 -2.452 2.410 6.207 1.00 0.00 N ATOM 0 H ARG A 35 -6.122 5.419 4.051 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.485 7.545 5.576 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -8.171 5.922 7.016 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.903 4.878 5.635 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.555 5.307 7.430 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -6.893 4.399 8.106 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.286 2.569 6.951 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.443 3.436 5.436 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.038 4.311 6.038 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.343 1.083 6.688 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.751 0.317 6.664 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.012 3.310 6.017 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -1.880 1.570 6.286 1.00 0.00 H new ATOM 487 N SER A 36 -4.470 7.478 5.497 1.00 0.00 N ATOM 488 CA SER A 36 -3.223 7.965 6.060 1.00 0.00 C ATOM 489 C SER A 36 -3.155 9.491 5.966 1.00 0.00 C ATOM 490 O SER A 36 -3.964 10.189 6.576 1.00 0.00 O ATOM 491 CB SER A 36 -2.043 7.306 5.344 1.00 0.00 C ATOM 492 OG SER A 36 -0.816 7.615 5.983 1.00 0.00 O ATOM 0 H SER A 36 -4.462 7.363 4.484 1.00 0.00 H new ATOM 0 HA SER A 36 -3.174 7.699 7.116 1.00 0.00 H new ATOM 0 HB2 SER A 36 -2.184 6.225 5.325 1.00 0.00 H new ATOM 0 HB3 SER A 36 -2.010 7.641 4.307 1.00 0.00 H new ATOM 0 HG SER A 36 -0.080 7.179 5.505 1.00 0.00 H new ATOM 498 N ASP A 37 -2.197 10.011 5.204 1.00 0.00 N ATOM 499 CA ASP A 37 -2.055 11.457 5.048 1.00 0.00 C ATOM 500 C ASP A 37 -0.875 11.818 4.146 1.00 0.00 C ATOM 501 O ASP A 37 -0.305 12.901 4.268 1.00 0.00 O ATOM 502 CB ASP A 37 -1.880 12.115 6.417 1.00 0.00 C ATOM 503 CG ASP A 37 -0.668 11.589 7.163 1.00 0.00 C ATOM 504 OD1 ASP A 37 -0.472 10.356 7.181 1.00 0.00 O ATOM 505 OD2 ASP A 37 0.084 12.410 7.729 1.00 0.00 O ATOM 0 H ASP A 37 -1.512 9.459 4.688 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.963 11.829 4.574 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -1.784 13.193 6.289 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -2.774 11.943 7.016 1.00 0.00 H new ATOM 510 N THR A 38 -0.505 10.912 3.244 1.00 0.00 N ATOM 511 CA THR A 38 0.607 11.156 2.341 1.00 0.00 C ATOM 512 C THR A 38 0.549 10.224 1.139 1.00 0.00 C ATOM 513 O THR A 38 0.118 9.076 1.251 1.00 0.00 O ATOM 514 CB THR A 38 1.930 10.969 3.079 1.00 0.00 C ATOM 515 OG1 THR A 38 1.707 10.504 4.399 1.00 0.00 O ATOM 516 CG2 THR A 38 2.750 12.237 3.168 1.00 0.00 C ATOM 0 H THR A 38 -0.959 10.007 3.122 1.00 0.00 H new ATOM 0 HA THR A 38 0.535 12.183 1.982 1.00 0.00 H new ATOM 0 HB THR A 38 2.487 10.238 2.493 1.00 0.00 H new ATOM 0 HG1 THR A 38 2.567 10.389 4.855 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.677 12.034 3.704 1.00 0.00 H new ATOM 0 HG22 THR A 38 2.982 12.592 2.164 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.183 13.001 3.700 1.00 0.00 H new ATOM 524 N PRO A 39 0.992 10.705 -0.029 1.00 0.00 N ATOM 525 CA PRO A 39 0.998 9.914 -1.256 1.00 0.00 C ATOM 526 C PRO A 39 2.179 8.949 -1.312 1.00 0.00 C ATOM 527 O PRO A 39 3.220 9.262 -1.888 1.00 0.00 O ATOM 528 CB PRO A 39 1.119 10.977 -2.345 1.00 0.00 C ATOM 529 CG PRO A 39 1.880 12.089 -1.705 1.00 0.00 C ATOM 530 CD PRO A 39 1.526 12.063 -0.240 1.00 0.00 C ATOM 0 HA PRO A 39 0.114 9.283 -1.350 1.00 0.00 H new ATOM 0 HB2 PRO A 39 1.643 10.590 -3.219 1.00 0.00 H new ATOM 0 HB3 PRO A 39 0.138 11.311 -2.683 1.00 0.00 H new ATOM 0 HG2 PRO A 39 2.953 11.957 -1.847 1.00 0.00 H new ATOM 0 HG3 PRO A 39 1.615 13.048 -2.151 1.00 0.00 H new ATOM 0 HD2 PRO A 39 2.399 12.251 0.385 1.00 0.00 H new ATOM 0 HD3 PRO A 39 0.787 12.826 0.006 1.00 0.00 H new ATOM 538 N ILE A 40 2.013 7.773 -0.707 1.00 0.00 N ATOM 539 CA ILE A 40 3.068 6.770 -0.688 1.00 0.00 C ATOM 540 C ILE A 40 3.413 6.309 -2.099 1.00 0.00 C ATOM 541 O ILE A 40 2.578 6.366 -3.002 1.00 0.00 O ATOM 542 CB ILE A 40 2.651 5.550 0.150 1.00 0.00 C ATOM 543 CG1 ILE A 40 1.347 4.955 -0.404 1.00 0.00 C ATOM 544 CG2 ILE A 40 2.513 5.942 1.615 1.00 0.00 C ATOM 545 CD1 ILE A 40 0.165 5.031 0.544 1.00 0.00 C ATOM 0 H ILE A 40 1.158 7.495 -0.225 1.00 0.00 H new ATOM 0 HA ILE A 40 3.946 7.234 -0.239 1.00 0.00 H new ATOM 0 HB ILE A 40 3.423 4.783 0.085 1.00 0.00 H new ATOM 0 HG12 ILE A 40 1.090 5.474 -1.327 1.00 0.00 H new ATOM 0 HG13 ILE A 40 1.521 3.911 -0.664 1.00 0.00 H new ATOM 0 HG21 ILE A 40 2.217 5.070 2.199 1.00 0.00 H new ATOM 0 HG22 ILE A 40 3.468 6.318 1.983 1.00 0.00 H new ATOM 0 HG23 ILE A 40 1.755 6.719 1.714 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -0.711 4.588 0.070 1.00 0.00 H new ATOM 0 HD12 ILE A 40 0.397 4.486 1.459 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -0.041 6.074 0.785 1.00 0.00 H new ATOM 557 N GLU A 41 4.648 5.850 -2.285 1.00 0.00 N ATOM 558 CA GLU A 41 5.092 5.379 -3.598 1.00 0.00 C ATOM 559 C GLU A 41 5.894 4.088 -3.480 1.00 0.00 C ATOM 560 O GLU A 41 7.066 4.117 -3.110 1.00 0.00 O ATOM 561 CB GLU A 41 5.935 6.452 -4.287 1.00 0.00 C ATOM 562 CG GLU A 41 5.125 7.390 -5.164 1.00 0.00 C ATOM 563 CD GLU A 41 5.991 8.371 -5.929 1.00 0.00 C ATOM 564 OE1 GLU A 41 7.193 8.085 -6.110 1.00 0.00 O ATOM 565 OE2 GLU A 41 5.467 9.424 -6.349 1.00 0.00 O ATOM 0 H GLU A 41 5.355 5.793 -1.552 1.00 0.00 H new ATOM 0 HA GLU A 41 4.205 5.176 -4.198 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.456 7.036 -3.528 1.00 0.00 H new ATOM 0 HB3 GLU A 41 6.698 5.967 -4.896 1.00 0.00 H new ATOM 0 HG2 GLU A 41 4.537 6.803 -5.870 1.00 0.00 H new ATOM 0 HG3 GLU A 41 4.419 7.942 -4.543 1.00 0.00 H new ATOM 572 N LEU A 42 5.255 2.960 -3.795 1.00 0.00 N ATOM 573 CA LEU A 42 5.907 1.650 -3.720 1.00 0.00 C ATOM 574 C LEU A 42 7.406 1.756 -3.957 1.00 0.00 C ATOM 575 O LEU A 42 7.870 2.629 -4.689 1.00 0.00 O ATOM 576 CB LEU A 42 5.314 0.688 -4.741 1.00 0.00 C ATOM 577 CG LEU A 42 4.578 -0.515 -4.151 1.00 0.00 C ATOM 578 CD1 LEU A 42 5.571 -1.535 -3.622 1.00 0.00 C ATOM 579 CD2 LEU A 42 3.631 -0.070 -3.051 1.00 0.00 C ATOM 0 H LEU A 42 4.284 2.927 -4.105 1.00 0.00 H new ATOM 0 HA LEU A 42 5.734 1.269 -2.714 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.623 1.240 -5.378 1.00 0.00 H new ATOM 0 HB3 LEU A 42 6.117 0.324 -5.382 1.00 0.00 H new ATOM 0 HG LEU A 42 3.990 -0.984 -4.940 1.00 0.00 H new ATOM 0 HD11 LEU A 42 5.032 -2.386 -3.205 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.212 -1.875 -4.436 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.183 -1.078 -2.845 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.115 -0.939 -2.642 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.197 0.422 -2.260 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.900 0.627 -3.460 1.00 0.00 H new ATOM 591 N VAL A 43 8.157 0.855 -3.342 1.00 0.00 N ATOM 592 CA VAL A 43 9.608 0.850 -3.495 1.00 0.00 C ATOM 593 C VAL A 43 10.172 -0.565 -3.557 1.00 0.00 C ATOM 594 O VAL A 43 11.097 -0.839 -4.323 1.00 0.00 O ATOM 595 CB VAL A 43 10.305 1.610 -2.353 1.00 0.00 C ATOM 596 CG1 VAL A 43 11.718 2.000 -2.761 1.00 0.00 C ATOM 597 CG2 VAL A 43 9.502 2.838 -1.956 1.00 0.00 C ATOM 0 H VAL A 43 7.791 0.121 -2.735 1.00 0.00 H new ATOM 0 HA VAL A 43 9.809 1.355 -4.440 1.00 0.00 H new ATOM 0 HB VAL A 43 10.366 0.951 -1.487 1.00 0.00 H new ATOM 0 HG11 VAL A 43 12.198 2.537 -1.943 1.00 0.00 H new ATOM 0 HG12 VAL A 43 12.291 1.102 -2.991 1.00 0.00 H new ATOM 0 HG13 VAL A 43 11.679 2.641 -3.642 1.00 0.00 H new ATOM 0 HG21 VAL A 43 10.013 3.361 -1.147 1.00 0.00 H new ATOM 0 HG22 VAL A 43 9.406 3.503 -2.814 1.00 0.00 H new ATOM 0 HG23 VAL A 43 8.511 2.532 -1.622 1.00 0.00 H new ATOM 607 N HIS A 44 9.620 -1.459 -2.749 1.00 0.00 N ATOM 608 CA HIS A 44 10.082 -2.839 -2.718 1.00 0.00 C ATOM 609 C HIS A 44 8.964 -3.776 -2.295 1.00 0.00 C ATOM 610 O HIS A 44 8.378 -3.611 -1.231 1.00 0.00 O ATOM 611 CB HIS A 44 11.273 -2.989 -1.769 1.00 0.00 C ATOM 612 CG HIS A 44 11.602 -1.741 -1.018 1.00 0.00 C ATOM 613 ND1 HIS A 44 12.318 -0.700 -1.567 1.00 0.00 N ATOM 614 CD2 HIS A 44 11.297 -1.363 0.245 1.00 0.00 C ATOM 615 CE1 HIS A 44 12.441 0.266 -0.673 1.00 0.00 C ATOM 616 NE2 HIS A 44 11.830 -0.111 0.435 1.00 0.00 N ATOM 0 H HIS A 44 8.854 -1.254 -2.108 1.00 0.00 H new ATOM 0 HA HIS A 44 10.398 -3.107 -3.726 1.00 0.00 H new ATOM 0 HB2 HIS A 44 11.061 -3.786 -1.057 1.00 0.00 H new ATOM 0 HB3 HIS A 44 12.147 -3.299 -2.343 1.00 0.00 H new ATOM 0 HD2 HIS A 44 10.739 -1.938 0.969 1.00 0.00 H new ATOM 0 HE1 HIS A 44 12.954 1.204 -0.823 1.00 0.00 H new ATOM 0 HE2 HIS A 44 11.764 0.438 1.292 1.00 0.00 H new ATOM 625 N LYS A 45 8.675 -4.758 -3.139 1.00 0.00 N ATOM 626 CA LYS A 45 7.624 -5.732 -2.861 1.00 0.00 C ATOM 627 C LYS A 45 8.031 -6.671 -1.728 1.00 0.00 C ATOM 628 O LYS A 45 8.208 -7.872 -1.937 1.00 0.00 O ATOM 629 CB LYS A 45 7.310 -6.542 -4.119 1.00 0.00 C ATOM 630 CG LYS A 45 8.440 -7.466 -4.545 1.00 0.00 C ATOM 631 CD LYS A 45 8.418 -7.720 -6.043 1.00 0.00 C ATOM 632 CE LYS A 45 7.816 -9.077 -6.369 1.00 0.00 C ATOM 633 NZ LYS A 45 8.039 -9.457 -7.792 1.00 0.00 N ATOM 0 H LYS A 45 9.156 -4.903 -4.027 1.00 0.00 H new ATOM 0 HA LYS A 45 6.732 -5.187 -2.551 1.00 0.00 H new ATOM 0 HB2 LYS A 45 6.413 -7.136 -3.944 1.00 0.00 H new ATOM 0 HB3 LYS A 45 7.085 -5.856 -4.936 1.00 0.00 H new ATOM 0 HG2 LYS A 45 9.397 -7.026 -4.264 1.00 0.00 H new ATOM 0 HG3 LYS A 45 8.356 -8.414 -4.013 1.00 0.00 H new ATOM 0 HD2 LYS A 45 7.843 -6.937 -6.537 1.00 0.00 H new ATOM 0 HD3 LYS A 45 9.433 -7.667 -6.437 1.00 0.00 H new ATOM 0 HE2 LYS A 45 8.254 -9.834 -5.718 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.746 -9.059 -6.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 7.613 -10.388 -7.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.599 -8.748 -8.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 9.060 -9.500 -7.984 1.00 0.00 H new ATOM 647 N GLY A 46 8.180 -6.117 -0.529 1.00 0.00 N ATOM 648 CA GLY A 46 8.564 -6.908 0.617 1.00 0.00 C ATOM 649 C GLY A 46 8.692 -6.053 1.856 1.00 0.00 C ATOM 650 O GLY A 46 8.270 -4.897 1.862 1.00 0.00 O ATOM 0 H GLY A 46 8.039 -5.126 -0.334 1.00 0.00 H new ATOM 0 HA2 GLY A 46 7.823 -7.690 0.787 1.00 0.00 H new ATOM 0 HA3 GLY A 46 9.513 -7.406 0.417 1.00 0.00 H new ATOM 654 N ARG A 47 9.275 -6.610 2.904 1.00 0.00 N ATOM 655 CA ARG A 47 9.449 -5.871 4.142 1.00 0.00 C ATOM 656 C ARG A 47 10.697 -5.007 4.080 1.00 0.00 C ATOM 657 O ARG A 47 11.577 -5.103 4.935 1.00 0.00 O ATOM 658 CB ARG A 47 9.528 -6.830 5.329 1.00 0.00 C ATOM 659 CG ARG A 47 8.476 -7.926 5.297 1.00 0.00 C ATOM 660 CD ARG A 47 8.815 -9.052 6.259 1.00 0.00 C ATOM 661 NE ARG A 47 7.669 -9.439 7.076 1.00 0.00 N ATOM 662 CZ ARG A 47 7.657 -10.505 7.871 1.00 0.00 C ATOM 663 NH1 ARG A 47 8.725 -11.286 7.952 1.00 0.00 N ATOM 664 NH2 ARG A 47 6.577 -10.790 8.585 1.00 0.00 N ATOM 0 H ARG A 47 9.633 -7.565 2.923 1.00 0.00 H new ATOM 0 HA ARG A 47 8.585 -5.220 4.276 1.00 0.00 H new ATOM 0 HB2 ARG A 47 10.517 -7.288 5.350 1.00 0.00 H new ATOM 0 HB3 ARG A 47 9.420 -6.261 6.253 1.00 0.00 H new ATOM 0 HG2 ARG A 47 7.504 -7.506 5.555 1.00 0.00 H new ATOM 0 HG3 ARG A 47 8.393 -8.323 4.285 1.00 0.00 H new ATOM 0 HD2 ARG A 47 9.166 -9.916 5.696 1.00 0.00 H new ATOM 0 HD3 ARG A 47 9.634 -8.740 6.908 1.00 0.00 H new ATOM 0 HE ARG A 47 6.831 -8.859 7.035 1.00 0.00 H new ATOM 0 HH11 ARG A 47 9.558 -11.070 7.404 1.00 0.00 H new ATOM 0 HH12 ARG A 47 8.714 -12.103 8.562 1.00 0.00 H new ATOM 0 HH21 ARG A 47 5.753 -10.191 8.525 1.00 0.00 H new ATOM 0 HH22 ARG A 47 6.570 -11.608 9.194 1.00 0.00 H new ATOM 678 N CYS A 48 10.762 -4.154 3.067 1.00 0.00 N ATOM 679 CA CYS A 48 11.897 -3.263 2.904 1.00 0.00 C ATOM 680 C CYS A 48 13.204 -3.986 3.214 1.00 0.00 C ATOM 681 O CYS A 48 14.084 -3.369 3.851 1.00 0.00 O ATOM 682 CB CYS A 48 11.729 -2.065 3.830 1.00 0.00 C ATOM 683 SG CYS A 48 10.684 -0.736 3.156 1.00 0.00 S ATOM 684 OXT CYS A 48 13.334 -5.164 2.823 1.00 0.00 O ATOM 0 H CYS A 48 10.043 -4.062 2.349 1.00 0.00 H new ATOM 0 HA CYS A 48 11.936 -2.925 1.868 1.00 0.00 H new ATOM 0 HB2 CYS A 48 11.299 -2.406 4.772 1.00 0.00 H new ATOM 0 HB3 CYS A 48 12.713 -1.656 4.058 1.00 0.00 H new TER 689 CYS A 48