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+ -155:sc= -0.0139 (180deg=-0.361) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.169! USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.314 K(o=-0.31,f=-3.2!) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 56:sc= -1.05 USER MOD Single : A 22 THR OG1 : rot -49:sc= 0.275 USER MOD Single : A 23 TYR OH : rot -171:sc= -2.06! USER MOD Single : A 25 ASN : amide:sc= -3.81! C(o=-3.8!,f=-16!) USER MOD Single : A 28 MET CE :methyl 168:sc= -1.89! (180deg=-2.03) USER MOD Single : A 33 SER OG : rot 180:sc= -0.699 USER MOD Single : A 36 SER OG : rot -2:sc= 0.884 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -19! 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 -8.444 9.644 -9.152 1.00 0.00 N ATOM 2 CA LYS A 1 -8.815 9.127 -7.809 1.00 0.00 C ATOM 3 C LYS A 1 -8.966 7.609 -7.825 1.00 0.00 C ATOM 4 O LYS A 1 -10.073 7.084 -7.955 1.00 0.00 O ATOM 5 CB LYS A 1 -10.128 9.788 -7.381 1.00 0.00 C ATOM 6 CG LYS A 1 -9.969 11.242 -6.971 1.00 0.00 C ATOM 7 CD LYS A 1 -9.116 11.378 -5.721 1.00 0.00 C ATOM 8 CE LYS A 1 -9.700 12.397 -4.754 1.00 0.00 C ATOM 9 NZ LYS A 1 -9.055 12.324 -3.415 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.948 10.552 -9.049 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.821 8.960 -9.627 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.304 9.782 -9.721 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.024 9.368 -7.099 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.841 9.726 -8.203 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.553 9.228 -6.548 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.513 11.803 -7.787 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -10.951 11.680 -6.792 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -9.037 10.410 -5.227 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.106 11.677 -6.000 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.574 13.399 -5.163 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -10.772 12.227 -4.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -9.481 13.034 -2.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.196 11.375 -3.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -8.036 12.512 -3.510 1.00 0.00 H new ATOM 25 N PRO A 2 -7.844 6.885 -7.697 1.00 0.00 N ATOM 26 CA PRO A 2 -7.837 5.417 -7.701 1.00 0.00 C ATOM 27 C PRO A 2 -8.656 4.825 -6.559 1.00 0.00 C ATOM 28 O PRO A 2 -9.468 5.512 -5.941 1.00 0.00 O ATOM 29 CB PRO A 2 -6.354 5.060 -7.534 1.00 0.00 C ATOM 30 CG PRO A 2 -5.609 6.289 -7.928 1.00 0.00 C ATOM 31 CD PRO A 2 -6.492 7.441 -7.543 1.00 0.00 C ATOM 0 HA PRO A 2 -8.286 5.016 -8.610 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.131 4.777 -6.505 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -6.079 4.214 -8.164 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -4.648 6.345 -7.417 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -5.402 6.295 -8.998 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -6.304 7.770 -6.521 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.334 8.304 -8.189 1.00 0.00 H new ATOM 39 N ASP A 3 -8.435 3.542 -6.289 1.00 0.00 N ATOM 40 CA ASP A 3 -9.151 2.846 -5.225 1.00 0.00 C ATOM 41 C ASP A 3 -8.781 3.398 -3.853 1.00 0.00 C ATOM 42 O ASP A 3 -8.156 4.453 -3.741 1.00 0.00 O ATOM 43 CB ASP A 3 -8.849 1.347 -5.277 1.00 0.00 C ATOM 44 CG ASP A 3 -10.055 0.505 -4.909 1.00 0.00 C ATOM 45 OD1 ASP A 3 -10.955 0.353 -5.760 1.00 0.00 O ATOM 46 OD2 ASP A 3 -10.099 -0.002 -3.768 1.00 0.00 O ATOM 0 H ASP A 3 -7.764 2.962 -6.793 1.00 0.00 H new ATOM 0 HA ASP A 3 -10.218 3.007 -5.382 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -8.515 1.080 -6.280 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -8.028 1.120 -4.596 1.00 0.00 H new ATOM 51 N ALA A 4 -9.177 2.674 -2.811 1.00 0.00 N ATOM 52 CA ALA A 4 -8.899 3.074 -1.443 1.00 0.00 C ATOM 53 C ALA A 4 -9.060 1.891 -0.494 1.00 0.00 C ATOM 54 O ALA A 4 -8.079 1.373 0.034 1.00 0.00 O ATOM 55 CB ALA A 4 -9.818 4.213 -1.034 1.00 0.00 C ATOM 0 H ALA A 4 -9.696 1.800 -2.894 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.867 3.419 -1.385 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.601 4.505 -0.006 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -9.658 5.065 -1.695 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -10.856 3.887 -1.107 1.00 0.00 H new ATOM 61 N PRO A 5 -10.306 1.437 -0.281 1.00 0.00 N ATOM 62 CA PRO A 5 -10.608 0.310 0.588 1.00 0.00 C ATOM 63 C PRO A 5 -9.449 -0.677 0.687 1.00 0.00 C ATOM 64 O PRO A 5 -8.727 -0.898 -0.285 1.00 0.00 O ATOM 65 CB PRO A 5 -11.810 -0.312 -0.115 1.00 0.00 C ATOM 66 CG PRO A 5 -12.534 0.849 -0.729 1.00 0.00 C ATOM 67 CD PRO A 5 -11.530 1.973 -0.893 1.00 0.00 C ATOM 0 HA PRO A 5 -10.794 0.602 1.622 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -11.498 -1.030 -0.873 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -12.447 -0.848 0.589 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -12.959 0.570 -1.693 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -13.363 1.164 -0.095 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.377 2.223 -1.943 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.862 2.883 -0.394 1.00 0.00 H new ATOM 75 N CYS A 6 -9.264 -1.259 1.869 1.00 0.00 N ATOM 76 CA CYS A 6 -8.176 -2.208 2.082 1.00 0.00 C ATOM 77 C CYS A 6 -8.675 -3.644 2.062 1.00 0.00 C ATOM 78 O CYS A 6 -8.429 -4.413 2.991 1.00 0.00 O ATOM 79 CB CYS A 6 -7.442 -1.927 3.399 1.00 0.00 C ATOM 80 SG CYS A 6 -8.324 -0.809 4.539 1.00 0.00 S ATOM 0 H CYS A 6 -9.849 -1.092 2.688 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.475 -2.077 1.258 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.261 -2.874 3.908 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.467 -1.496 3.171 1.00 0.00 H new ATOM 85 N ILE A 7 -9.364 -4.000 0.989 1.00 0.00 N ATOM 86 CA ILE A 7 -9.886 -5.344 0.831 1.00 0.00 C ATOM 87 C ILE A 7 -9.875 -5.755 -0.634 1.00 0.00 C ATOM 88 O ILE A 7 -10.909 -5.738 -1.303 1.00 0.00 O ATOM 89 CB ILE A 7 -11.317 -5.455 1.364 1.00 0.00 C ATOM 90 CG1 ILE A 7 -11.330 -5.357 2.891 1.00 0.00 C ATOM 91 CG2 ILE A 7 -11.943 -6.765 0.902 1.00 0.00 C ATOM 92 CD1 ILE A 7 -11.124 -6.687 3.584 1.00 0.00 C ATOM 0 H ILE A 7 -9.574 -3.372 0.213 1.00 0.00 H new ATOM 0 HA ILE A 7 -9.241 -6.008 1.406 1.00 0.00 H new ATOM 0 HB ILE A 7 -11.906 -4.628 0.968 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -10.550 -4.666 3.209 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -12.282 -4.933 3.212 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.961 -6.837 1.285 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.962 -6.795 -0.187 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -11.354 -7.602 1.277 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -11.145 -6.542 4.664 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -11.919 -7.375 3.295 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -10.160 -7.104 3.293 1.00 0.00 H new ATOM 104 N CYS A 8 -8.706 -6.127 -1.124 1.00 0.00 N ATOM 105 CA CYS A 8 -8.558 -6.547 -2.506 1.00 0.00 C ATOM 106 C CYS A 8 -8.450 -8.059 -2.588 1.00 0.00 C ATOM 107 O CYS A 8 -8.996 -8.692 -3.493 1.00 0.00 O ATOM 108 CB CYS A 8 -7.313 -5.908 -3.112 1.00 0.00 C ATOM 109 SG CYS A 8 -7.659 -4.562 -4.281 1.00 0.00 S ATOM 0 H CYS A 8 -7.842 -6.147 -0.583 1.00 0.00 H new ATOM 0 HA CYS A 8 -9.436 -6.225 -3.066 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.688 -5.523 -2.307 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.735 -6.678 -3.623 1.00 0.00 H new ATOM 114 N THR A 9 -7.732 -8.625 -1.632 1.00 0.00 N ATOM 115 CA THR A 9 -7.525 -10.061 -1.571 1.00 0.00 C ATOM 116 C THR A 9 -6.811 -10.447 -0.291 1.00 0.00 C ATOM 117 O THR A 9 -6.752 -9.678 0.668 1.00 0.00 O ATOM 118 CB THR A 9 -6.691 -10.525 -2.764 1.00 0.00 C ATOM 119 OG1 THR A 9 -6.493 -11.927 -2.725 1.00 0.00 O ATOM 120 CG2 THR A 9 -5.329 -9.870 -2.827 1.00 0.00 C ATOM 0 H THR A 9 -7.279 -8.105 -0.881 1.00 0.00 H new ATOM 0 HA THR A 9 -8.503 -10.542 -1.595 1.00 0.00 H new ATOM 0 HB THR A 9 -7.260 -10.234 -3.647 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.958 -12.203 -3.498 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.786 -10.242 -3.696 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.448 -8.790 -2.908 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.769 -10.106 -1.922 1.00 0.00 H new ATOM 128 N MET A 10 -6.234 -11.634 -0.313 1.00 0.00 N ATOM 129 CA MET A 10 -5.471 -12.141 0.811 1.00 0.00 C ATOM 130 C MET A 10 -4.107 -12.609 0.325 1.00 0.00 C ATOM 131 O MET A 10 -3.411 -13.358 1.010 1.00 0.00 O ATOM 132 CB MET A 10 -6.214 -13.284 1.503 1.00 0.00 C ATOM 133 CG MET A 10 -6.771 -12.910 2.867 1.00 0.00 C ATOM 134 SD MET A 10 -5.757 -13.526 4.225 1.00 0.00 S ATOM 135 CE MET A 10 -5.553 -12.036 5.197 1.00 0.00 C ATOM 0 H MET A 10 -6.281 -12.272 -1.108 1.00 0.00 H new ATOM 0 HA MET A 10 -5.340 -11.341 1.539 1.00 0.00 H new ATOM 0 HB2 MET A 10 -7.033 -13.614 0.863 1.00 0.00 H new ATOM 0 HB3 MET A 10 -5.537 -14.131 1.616 1.00 0.00 H new ATOM 0 HG2 MET A 10 -6.847 -11.825 2.939 1.00 0.00 H new ATOM 0 HG3 MET A 10 -7.781 -13.308 2.964 1.00 0.00 H new ATOM 0 HE1 MET A 10 -4.946 -12.255 6.075 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.059 -11.274 4.595 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.530 -11.671 5.513 1.00 0.00 H new ATOM 145 N GLN A 11 -3.731 -12.149 -0.867 1.00 0.00 N ATOM 146 CA GLN A 11 -2.448 -12.506 -1.459 1.00 0.00 C ATOM 147 C GLN A 11 -1.314 -11.801 -0.729 1.00 0.00 C ATOM 148 O GLN A 11 -0.559 -11.038 -1.325 1.00 0.00 O ATOM 149 CB GLN A 11 -2.420 -12.141 -2.943 1.00 0.00 C ATOM 150 CG GLN A 11 -1.791 -13.211 -3.821 1.00 0.00 C ATOM 151 CD GLN A 11 -0.665 -12.673 -4.682 1.00 0.00 C ATOM 152 OE1 GLN A 11 -0.302 -11.502 -4.589 1.00 0.00 O ATOM 153 NE2 GLN A 11 -0.107 -13.532 -5.528 1.00 0.00 N ATOM 0 H GLN A 11 -4.300 -11.527 -1.441 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.315 -13.584 -1.362 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.439 -11.957 -3.283 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.869 -11.209 -3.069 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.409 -14.014 -3.191 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.558 -13.646 -4.462 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.441 -14.495 -5.571 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.655 -13.229 -6.134 1.00 0.00 H new ATOM 162 N TYR A 12 -1.224 -12.063 0.569 1.00 0.00 N ATOM 163 CA TYR A 12 -0.204 -11.466 1.428 1.00 0.00 C ATOM 164 C TYR A 12 1.055 -11.086 0.649 1.00 0.00 C ATOM 165 O TYR A 12 2.022 -11.845 0.606 1.00 0.00 O ATOM 166 CB TYR A 12 0.155 -12.437 2.557 1.00 0.00 C ATOM 167 CG TYR A 12 0.731 -11.781 3.797 1.00 0.00 C ATOM 168 CD1 TYR A 12 0.444 -10.456 4.118 1.00 0.00 C ATOM 169 CD2 TYR A 12 1.561 -12.495 4.652 1.00 0.00 C ATOM 170 CE1 TYR A 12 0.970 -9.868 5.254 1.00 0.00 C ATOM 171 CE2 TYR A 12 2.089 -11.913 5.789 1.00 0.00 C ATOM 172 CZ TYR A 12 1.791 -10.600 6.085 1.00 0.00 C ATOM 173 OH TYR A 12 2.313 -10.017 7.217 1.00 0.00 O ATOM 0 H TYR A 12 -1.856 -12.696 1.058 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.620 -10.549 1.845 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.740 -12.992 2.839 1.00 0.00 H new ATOM 0 HB3 TYR A 12 0.875 -13.163 2.179 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.199 -9.879 3.470 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.798 -13.524 4.424 1.00 0.00 H new ATOM 0 HE1 TYR A 12 0.738 -8.840 5.489 1.00 0.00 H new ATOM 0 HE2 TYR A 12 2.732 -12.484 6.442 1.00 0.00 H new ATOM 0 HH TYR A 12 2.869 -10.668 7.693 1.00 0.00 H new ATOM 183 N ASP A 13 1.040 -9.896 0.053 1.00 0.00 N ATOM 184 CA ASP A 13 2.180 -9.398 -0.700 1.00 0.00 C ATOM 185 C ASP A 13 2.641 -8.080 -0.098 1.00 0.00 C ATOM 186 O ASP A 13 2.509 -7.021 -0.711 1.00 0.00 O ATOM 187 CB ASP A 13 1.811 -9.206 -2.171 1.00 0.00 C ATOM 188 CG ASP A 13 2.675 -10.038 -3.098 1.00 0.00 C ATOM 189 OD1 ASP A 13 3.542 -10.780 -2.593 1.00 0.00 O ATOM 190 OD2 ASP A 13 2.484 -9.946 -4.329 1.00 0.00 O ATOM 0 H ASP A 13 0.244 -9.258 0.080 1.00 0.00 H new ATOM 0 HA ASP A 13 2.989 -10.126 -0.646 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.764 -9.473 -2.318 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.911 -8.153 -2.433 1.00 0.00 H new ATOM 195 N PRO A 14 3.172 -8.131 1.132 1.00 0.00 N ATOM 196 CA PRO A 14 3.640 -6.943 1.845 1.00 0.00 C ATOM 197 C PRO A 14 4.624 -6.120 1.026 1.00 0.00 C ATOM 198 O PRO A 14 5.825 -6.390 1.013 1.00 0.00 O ATOM 199 CB PRO A 14 4.311 -7.503 3.103 1.00 0.00 C ATOM 200 CG PRO A 14 4.482 -8.963 2.840 1.00 0.00 C ATOM 201 CD PRO A 14 3.352 -9.346 1.932 1.00 0.00 C ATOM 0 HA PRO A 14 2.820 -6.259 2.064 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.271 -7.021 3.285 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.696 -7.332 3.987 1.00 0.00 H new ATOM 0 HG2 PRO A 14 5.446 -9.167 2.373 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.450 -9.534 3.768 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.601 -10.208 1.313 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.451 -9.604 2.489 1.00 0.00 H new ATOM 209 N VAL A 15 4.096 -5.112 0.348 1.00 0.00 N ATOM 210 CA VAL A 15 4.891 -4.233 -0.473 1.00 0.00 C ATOM 211 C VAL A 15 5.269 -2.982 0.289 1.00 0.00 C ATOM 212 O VAL A 15 4.419 -2.283 0.841 1.00 0.00 O ATOM 213 CB VAL A 15 4.125 -3.845 -1.748 1.00 0.00 C ATOM 214 CG1 VAL A 15 3.740 -5.087 -2.537 1.00 0.00 C ATOM 215 CG2 VAL A 15 2.890 -3.025 -1.403 1.00 0.00 C ATOM 0 H VAL A 15 3.101 -4.886 0.357 1.00 0.00 H new ATOM 0 HA VAL A 15 5.800 -4.767 -0.750 1.00 0.00 H new ATOM 0 HB VAL A 15 4.779 -3.233 -2.369 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.199 -4.793 -3.436 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.640 -5.633 -2.818 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.105 -5.726 -1.923 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.362 -2.760 -2.319 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.232 -3.611 -0.761 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.191 -2.116 -0.882 1.00 0.00 H new ATOM 225 N CYS A 16 6.557 -2.712 0.303 1.00 0.00 N ATOM 226 CA CYS A 16 7.097 -1.555 0.979 1.00 0.00 C ATOM 227 C CYS A 16 6.897 -0.302 0.144 1.00 0.00 C ATOM 228 O CYS A 16 7.401 -0.201 -0.974 1.00 0.00 O ATOM 229 CB CYS A 16 8.574 -1.778 1.264 1.00 0.00 C ATOM 230 SG CYS A 16 9.028 -1.645 3.023 1.00 0.00 S ATOM 0 H CYS A 16 7.260 -3.291 -0.156 1.00 0.00 H new ATOM 0 HA CYS A 16 6.568 -1.416 1.922 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.856 -2.767 0.902 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.155 -1.052 0.695 1.00 0.00 H new ATOM 235 N GLY A 17 6.149 0.650 0.689 1.00 0.00 N ATOM 236 CA GLY A 17 5.893 1.871 -0.032 1.00 0.00 C ATOM 237 C GLY A 17 6.624 3.053 0.549 1.00 0.00 C ATOM 238 O GLY A 17 6.810 3.153 1.778 1.00 0.00 O ATOM 0 H GLY A 17 5.720 0.594 1.613 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.189 1.742 -1.073 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.822 2.073 -0.027 1.00 0.00 H new ATOM 242 N SER A 18 7.036 3.946 -0.352 1.00 0.00 N ATOM 243 CA SER A 18 7.754 5.145 0.021 1.00 0.00 C ATOM 244 C SER A 18 7.044 5.839 1.156 1.00 0.00 C ATOM 245 O SER A 18 6.079 6.578 0.948 1.00 0.00 O ATOM 246 CB SER A 18 7.905 6.093 -1.171 1.00 0.00 C ATOM 247 OG SER A 18 6.748 6.893 -1.340 1.00 0.00 O ATOM 0 H SER A 18 6.877 3.850 -1.355 1.00 0.00 H new ATOM 0 HA SER A 18 8.753 4.857 0.348 1.00 0.00 H new ATOM 0 HB2 SER A 18 8.774 6.733 -1.022 1.00 0.00 H new ATOM 0 HB3 SER A 18 8.086 5.515 -2.077 1.00 0.00 H new ATOM 0 HG SER A 18 6.561 7.378 -0.509 1.00 0.00 H new ATOM 253 N ASP A 19 7.542 5.561 2.347 1.00 0.00 N ATOM 254 CA ASP A 19 7.016 6.102 3.592 1.00 0.00 C ATOM 255 C ASP A 19 7.651 5.355 4.755 1.00 0.00 C ATOM 256 O ASP A 19 7.752 5.869 5.869 1.00 0.00 O ATOM 257 CB ASP A 19 5.491 5.956 3.655 1.00 0.00 C ATOM 258 CG ASP A 19 4.862 6.900 4.662 1.00 0.00 C ATOM 259 OD1 ASP A 19 4.973 6.633 5.877 1.00 0.00 O ATOM 260 OD2 ASP A 19 4.254 7.903 4.235 1.00 0.00 O ATOM 0 H ASP A 19 8.340 4.940 2.481 1.00 0.00 H new ATOM 0 HA ASP A 19 7.255 7.164 3.647 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.069 6.148 2.668 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.237 4.929 3.916 1.00 0.00 H new ATOM 265 N GLY A 20 8.063 4.120 4.473 1.00 0.00 N ATOM 266 CA GLY A 20 8.667 3.281 5.476 1.00 0.00 C ATOM 267 C GLY A 20 7.671 2.280 5.990 1.00 0.00 C ATOM 268 O GLY A 20 7.715 1.886 7.156 1.00 0.00 O ATOM 0 H GLY A 20 7.984 3.688 3.552 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.529 2.763 5.055 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.034 3.894 6.299 1.00 0.00 H new ATOM 272 N ILE A 21 6.741 1.882 5.121 1.00 0.00 N ATOM 273 CA ILE A 21 5.709 0.938 5.525 1.00 0.00 C ATOM 274 C ILE A 21 5.608 -0.261 4.592 1.00 0.00 C ATOM 275 O ILE A 21 5.803 -0.146 3.382 1.00 0.00 O ATOM 276 CB ILE A 21 4.337 1.624 5.597 1.00 0.00 C ATOM 277 CG1 ILE A 21 4.411 2.845 6.526 1.00 0.00 C ATOM 278 CG2 ILE A 21 3.275 0.629 6.052 1.00 0.00 C ATOM 279 CD1 ILE A 21 3.369 2.865 7.625 1.00 0.00 C ATOM 0 H ILE A 21 6.684 2.194 4.152 1.00 0.00 H new ATOM 0 HA ILE A 21 6.002 0.578 6.511 1.00 0.00 H new ATOM 0 HB ILE A 21 4.053 1.976 4.605 1.00 0.00 H new ATOM 0 HG12 ILE A 21 5.401 2.879 6.981 1.00 0.00 H new ATOM 0 HG13 ILE A 21 4.305 3.749 5.926 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.306 1.127 6.099 1.00 0.00 H new ATOM 0 HG22 ILE A 21 3.224 -0.198 5.344 1.00 0.00 H new ATOM 0 HG23 ILE A 21 3.535 0.246 7.039 1.00 0.00 H new ATOM 0 HD11 ILE A 21 3.497 3.762 8.231 1.00 0.00 H new ATOM 0 HD12 ILE A 21 2.373 2.865 7.182 1.00 0.00 H new ATOM 0 HD13 ILE A 21 3.486 1.982 8.254 1.00 0.00 H new ATOM 291 N THR A 22 5.275 -1.409 5.174 1.00 0.00 N ATOM 292 CA THR A 22 5.112 -2.641 4.414 1.00 0.00 C ATOM 293 C THR A 22 3.632 -2.991 4.324 1.00 0.00 C ATOM 294 O THR A 22 3.051 -3.544 5.259 1.00 0.00 O ATOM 295 CB THR A 22 5.889 -3.787 5.062 1.00 0.00 C ATOM 296 OG1 THR A 22 7.183 -3.359 5.450 1.00 0.00 O ATOM 297 CG2 THR A 22 6.052 -4.982 4.150 1.00 0.00 C ATOM 0 H THR A 22 5.112 -1.510 6.176 1.00 0.00 H new ATOM 0 HA THR A 22 5.510 -2.490 3.410 1.00 0.00 H new ATOM 0 HB THR A 22 5.299 -4.088 5.928 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.612 -2.894 4.701 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.612 -5.761 4.668 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.070 -5.364 3.872 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.592 -4.683 3.252 1.00 0.00 H new ATOM 305 N TYR A 23 3.025 -2.627 3.205 1.00 0.00 N ATOM 306 CA TYR A 23 1.602 -2.855 2.984 1.00 0.00 C ATOM 307 C TYR A 23 1.307 -4.275 2.519 1.00 0.00 C ATOM 308 O TYR A 23 1.815 -4.722 1.498 1.00 0.00 O ATOM 309 CB TYR A 23 1.107 -1.837 1.971 1.00 0.00 C ATOM 310 CG TYR A 23 1.549 -0.439 2.323 1.00 0.00 C ATOM 311 CD1 TYR A 23 0.881 0.297 3.292 1.00 0.00 C ATOM 312 CD2 TYR A 23 2.655 0.135 1.709 1.00 0.00 C ATOM 313 CE1 TYR A 23 1.298 1.568 3.633 1.00 0.00 C ATOM 314 CE2 TYR A 23 3.081 1.403 2.048 1.00 0.00 C ATOM 315 CZ TYR A 23 2.397 2.116 3.009 1.00 0.00 C ATOM 316 OH TYR A 23 2.819 3.377 3.353 1.00 0.00 O ATOM 0 H TYR A 23 3.500 -2.168 2.428 1.00 0.00 H new ATOM 0 HA TYR A 23 1.075 -2.733 3.931 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.480 -2.098 0.981 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.019 -1.873 1.921 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.022 -0.131 3.787 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.191 -0.421 0.953 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.765 2.130 4.386 1.00 0.00 H new ATOM 0 HE2 TYR A 23 3.945 1.834 1.563 1.00 0.00 H new ATOM 0 HH TYR A 23 3.513 3.672 2.727 1.00 0.00 H new ATOM 326 N GLY A 24 0.453 -4.965 3.275 1.00 0.00 N ATOM 327 CA GLY A 24 0.074 -6.330 2.948 1.00 0.00 C ATOM 328 C GLY A 24 -0.124 -6.530 1.467 1.00 0.00 C ATOM 329 O GLY A 24 0.042 -7.629 0.947 1.00 0.00 O ATOM 0 H GLY A 24 0.013 -4.596 4.118 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.844 -7.014 3.305 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.847 -6.585 3.473 1.00 0.00 H new ATOM 333 N ASN A 25 -0.468 -5.453 0.792 1.00 0.00 N ATOM 334 CA ASN A 25 -0.677 -5.483 -0.649 1.00 0.00 C ATOM 335 C ASN A 25 -0.867 -4.070 -1.196 1.00 0.00 C ATOM 336 O ASN A 25 -1.375 -3.187 -0.507 1.00 0.00 O ATOM 337 CB ASN A 25 -1.871 -6.371 -1.026 1.00 0.00 C ATOM 338 CG ASN A 25 -2.967 -6.380 0.020 1.00 0.00 C ATOM 339 OD1 ASN A 25 -3.460 -5.329 0.423 1.00 0.00 O ATOM 340 ND2 ASN A 25 -3.364 -7.575 0.453 1.00 0.00 N ATOM 0 H ASN A 25 -0.611 -4.537 1.218 1.00 0.00 H new ATOM 0 HA ASN A 25 0.215 -5.915 -1.102 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.286 -6.027 -1.973 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -1.521 -7.391 -1.183 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -4.107 -7.644 1.148 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.925 -8.421 0.089 1.00 0.00 H new ATOM 347 N ALA A 26 -0.445 -3.869 -2.438 1.00 0.00 N ATOM 348 CA ALA A 26 -0.555 -2.572 -3.096 1.00 0.00 C ATOM 349 C ALA A 26 -1.943 -1.984 -2.903 1.00 0.00 C ATOM 350 O ALA A 26 -2.131 -0.768 -2.952 1.00 0.00 O ATOM 351 CB ALA A 26 -0.238 -2.705 -4.578 1.00 0.00 C ATOM 0 H ALA A 26 -0.020 -4.595 -3.015 1.00 0.00 H new ATOM 0 HA ALA A 26 0.168 -1.895 -2.641 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.324 -1.730 -5.057 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.778 -3.082 -4.700 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.940 -3.399 -5.039 1.00 0.00 H new ATOM 357 N CYS A 27 -2.910 -2.859 -2.669 1.00 0.00 N ATOM 358 CA CYS A 27 -4.285 -2.436 -2.448 1.00 0.00 C ATOM 359 C CYS A 27 -4.423 -1.909 -1.034 1.00 0.00 C ATOM 360 O CYS A 27 -4.879 -0.787 -0.822 1.00 0.00 O ATOM 361 CB CYS A 27 -5.259 -3.581 -2.714 1.00 0.00 C ATOM 362 SG CYS A 27 -5.871 -3.623 -4.432 1.00 0.00 S ATOM 0 H CYS A 27 -2.767 -3.868 -2.627 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.533 -1.638 -3.147 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.767 -4.527 -2.488 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.107 -3.492 -2.035 1.00 0.00 H new ATOM 367 N MET A 28 -3.962 -2.689 -0.062 1.00 0.00 N ATOM 368 CA MET A 28 -3.979 -2.232 1.316 1.00 0.00 C ATOM 369 C MET A 28 -3.426 -0.826 1.307 1.00 0.00 C ATOM 370 O MET A 28 -3.900 0.073 2.001 1.00 0.00 O ATOM 371 CB MET A 28 -3.093 -3.117 2.176 1.00 0.00 C ATOM 372 CG MET A 28 -3.807 -4.334 2.742 1.00 0.00 C ATOM 373 SD MET A 28 -4.004 -4.251 4.532 1.00 0.00 S ATOM 374 CE MET A 28 -2.432 -4.917 5.071 1.00 0.00 C ATOM 0 H MET A 28 -3.579 -3.624 -0.202 1.00 0.00 H new ATOM 0 HA MET A 28 -4.989 -2.267 1.725 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.242 -3.450 1.582 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.694 -2.525 3.000 1.00 0.00 H new ATOM 0 HG2 MET A 28 -4.788 -4.425 2.276 1.00 0.00 H new ATOM 0 HG3 MET A 28 -3.247 -5.233 2.483 1.00 0.00 H new ATOM 0 HE1 MET A 28 -2.308 -4.738 6.139 1.00 0.00 H new ATOM 0 HE2 MET A 28 -2.406 -5.989 4.877 1.00 0.00 H new ATOM 0 HE3 MET A 28 -1.624 -4.430 4.525 1.00 0.00 H new ATOM 384 N LEU A 29 -2.432 -0.666 0.444 1.00 0.00 N ATOM 385 CA LEU A 29 -1.784 0.601 0.221 1.00 0.00 C ATOM 386 C LEU A 29 -2.814 1.621 -0.178 1.00 0.00 C ATOM 387 O LEU A 29 -2.924 2.690 0.418 1.00 0.00 O ATOM 388 CB LEU A 29 -0.766 0.441 -0.891 1.00 0.00 C ATOM 389 CG LEU A 29 0.659 0.799 -0.503 1.00 0.00 C ATOM 390 CD1 LEU A 29 1.462 1.158 -1.736 1.00 0.00 C ATOM 391 CD2 LEU A 29 0.665 1.957 0.482 1.00 0.00 C ATOM 0 H LEU A 29 -2.055 -1.426 -0.123 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.284 0.932 1.131 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.785 -0.592 -1.237 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.067 1.065 -1.733 1.00 0.00 H new ATOM 0 HG LEU A 29 1.117 -0.067 -0.025 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.481 1.413 -1.445 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.481 0.308 -2.418 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.003 2.012 -2.233 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.693 2.201 0.750 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.193 2.826 0.024 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.113 1.675 1.379 1.00 0.00 H new ATOM 403 N LEU A 30 -3.583 1.266 -1.187 1.00 0.00 N ATOM 404 CA LEU A 30 -4.635 2.132 -1.655 1.00 0.00 C ATOM 405 C LEU A 30 -5.461 2.579 -0.462 1.00 0.00 C ATOM 406 O LEU A 30 -5.964 3.703 -0.424 1.00 0.00 O ATOM 407 CB LEU A 30 -5.506 1.401 -2.678 1.00 0.00 C ATOM 408 CG LEU A 30 -5.010 1.485 -4.119 1.00 0.00 C ATOM 409 CD1 LEU A 30 -5.463 0.266 -4.910 1.00 0.00 C ATOM 410 CD2 LEU A 30 -5.498 2.765 -4.780 1.00 0.00 C ATOM 0 H LEU A 30 -3.496 0.386 -1.695 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.208 3.006 -2.147 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -5.573 0.351 -2.393 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.516 1.809 -2.632 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.920 1.502 -4.107 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.101 0.342 -5.935 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.061 -0.637 -4.449 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.552 0.218 -4.913 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.134 2.806 -5.807 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.588 2.781 -4.781 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.122 3.626 -4.227 1.00 0.00 H new ATOM 422 N CYS A 31 -5.565 1.701 0.541 1.00 0.00 N ATOM 423 CA CYS A 31 -6.298 2.040 1.753 1.00 0.00 C ATOM 424 C CYS A 31 -5.451 2.979 2.599 1.00 0.00 C ATOM 425 O CYS A 31 -5.968 3.829 3.325 1.00 0.00 O ATOM 426 CB CYS A 31 -6.663 0.782 2.548 1.00 0.00 C ATOM 427 SG CYS A 31 -8.001 1.038 3.758 1.00 0.00 S ATOM 0 H CYS A 31 -5.156 0.766 0.534 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.229 2.535 1.478 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.961 -0.002 1.852 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.776 0.424 3.071 1.00 0.00 H new ATOM 432 N ALA A 32 -4.138 2.830 2.465 1.00 0.00 N ATOM 433 CA ALA A 32 -3.187 3.666 3.174 1.00 0.00 C ATOM 434 C ALA A 32 -3.231 5.079 2.624 1.00 0.00 C ATOM 435 O ALA A 32 -3.578 6.020 3.329 1.00 0.00 O ATOM 436 CB ALA A 32 -1.783 3.092 3.056 1.00 0.00 C ATOM 0 H ALA A 32 -3.708 2.128 1.863 1.00 0.00 H new ATOM 0 HA ALA A 32 -3.458 3.691 4.229 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -1.082 3.731 3.593 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -1.762 2.090 3.485 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.497 3.043 2.005 1.00 0.00 H new ATOM 442 N SER A 33 -2.895 5.220 1.349 1.00 0.00 N ATOM 443 CA SER A 33 -2.918 6.524 0.705 1.00 0.00 C ATOM 444 C SER A 33 -4.335 7.093 0.703 1.00 0.00 C ATOM 445 O SER A 33 -4.542 8.274 0.424 1.00 0.00 O ATOM 446 CB SER A 33 -2.395 6.420 -0.727 1.00 0.00 C ATOM 447 OG SER A 33 -1.031 6.797 -0.799 1.00 0.00 O ATOM 0 H SER A 33 -2.605 4.452 0.744 1.00 0.00 H new ATOM 0 HA SER A 33 -2.271 7.196 1.268 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.513 5.398 -1.087 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.988 7.059 -1.382 1.00 0.00 H new ATOM 0 HG SER A 33 -0.719 6.720 -1.725 1.00 0.00 H new ATOM 453 N ALA A 34 -5.310 6.237 1.005 1.00 0.00 N ATOM 454 CA ALA A 34 -6.709 6.646 1.028 1.00 0.00 C ATOM 455 C ALA A 34 -7.098 7.310 2.350 1.00 0.00 C ATOM 456 O ALA A 34 -7.991 8.156 2.381 1.00 0.00 O ATOM 457 CB ALA A 34 -7.607 5.448 0.758 1.00 0.00 C ATOM 0 H ALA A 34 -5.154 5.256 1.237 1.00 0.00 H new ATOM 0 HA ALA A 34 -6.844 7.389 0.242 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -8.650 5.764 0.777 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -7.372 5.031 -0.221 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.443 4.690 1.524 1.00 0.00 H new ATOM 463 N ARG A 35 -6.442 6.920 3.442 1.00 0.00 N ATOM 464 CA ARG A 35 -6.760 7.493 4.751 1.00 0.00 C ATOM 465 C ARG A 35 -5.519 7.652 5.628 1.00 0.00 C ATOM 466 O ARG A 35 -5.609 7.587 6.855 1.00 0.00 O ATOM 467 CB ARG A 35 -7.788 6.620 5.470 1.00 0.00 C ATOM 468 CG ARG A 35 -7.553 5.130 5.288 1.00 0.00 C ATOM 469 CD ARG A 35 -6.194 4.711 5.827 1.00 0.00 C ATOM 470 NE ARG A 35 -6.047 5.022 7.247 1.00 0.00 N ATOM 471 CZ ARG A 35 -6.430 4.203 8.222 1.00 0.00 C ATOM 472 NH1 ARG A 35 -6.975 3.029 7.932 1.00 0.00 N ATOM 473 NH2 ARG A 35 -6.267 4.557 9.490 1.00 0.00 N ATOM 0 H ARG A 35 -5.699 6.221 3.449 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.173 8.487 4.577 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -7.771 6.855 6.534 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -8.784 6.870 5.104 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -8.337 4.572 5.800 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -7.620 4.876 4.230 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.058 3.640 5.675 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.409 5.215 5.263 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.628 5.916 7.504 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.101 2.752 6.959 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.268 2.403 8.682 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.847 5.458 9.718 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.561 3.928 10.237 1.00 0.00 H new ATOM 487 N SER A 36 -4.366 7.858 5.006 1.00 0.00 N ATOM 488 CA SER A 36 -3.123 8.023 5.745 1.00 0.00 C ATOM 489 C SER A 36 -2.852 9.499 6.034 1.00 0.00 C ATOM 490 O SER A 36 -3.380 10.057 6.997 1.00 0.00 O ATOM 491 CB SER A 36 -1.963 7.406 4.963 1.00 0.00 C ATOM 492 OG SER A 36 -0.739 7.551 5.661 1.00 0.00 O ATOM 0 H SER A 36 -4.266 7.915 3.992 1.00 0.00 H new ATOM 0 HA SER A 36 -3.217 7.506 6.700 1.00 0.00 H new ATOM 0 HB2 SER A 36 -2.161 6.349 4.787 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.886 7.882 3.986 1.00 0.00 H new ATOM 0 HG SER A 36 -0.892 8.052 6.489 1.00 0.00 H new ATOM 498 N ASP A 37 -2.031 10.130 5.200 1.00 0.00 N ATOM 499 CA ASP A 37 -1.699 11.536 5.372 1.00 0.00 C ATOM 500 C ASP A 37 -0.737 12.000 4.285 1.00 0.00 C ATOM 501 O ASP A 37 -0.777 13.153 3.855 1.00 0.00 O ATOM 502 CB ASP A 37 -1.079 11.767 6.750 1.00 0.00 C ATOM 503 CG ASP A 37 -0.079 10.689 7.125 1.00 0.00 C ATOM 504 OD1 ASP A 37 -0.459 9.499 7.118 1.00 0.00 O ATOM 505 OD2 ASP A 37 1.081 11.037 7.428 1.00 0.00 O ATOM 0 H ASP A 37 -1.584 9.687 4.398 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.618 12.117 5.292 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -0.584 12.738 6.764 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -1.870 11.801 7.500 1.00 0.00 H new ATOM 510 N THR A 38 0.130 11.092 3.847 1.00 0.00 N ATOM 511 CA THR A 38 1.106 11.405 2.811 1.00 0.00 C ATOM 512 C THR A 38 1.040 10.390 1.676 1.00 0.00 C ATOM 513 O THR A 38 1.006 9.182 1.911 1.00 0.00 O ATOM 514 CB THR A 38 2.515 11.434 3.403 1.00 0.00 C ATOM 515 OG1 THR A 38 2.538 12.175 4.610 1.00 0.00 O ATOM 516 CG2 THR A 38 3.540 12.040 2.471 1.00 0.00 C ATOM 0 H THR A 38 0.176 10.134 4.194 1.00 0.00 H new ATOM 0 HA THR A 38 0.868 12.389 2.407 1.00 0.00 H new ATOM 0 HB THR A 38 2.778 10.391 3.578 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.448 12.180 4.974 1.00 0.00 H new ATOM 0 HG21 THR A 38 4.519 12.031 2.951 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.582 11.459 1.550 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.259 13.067 2.240 1.00 0.00 H new ATOM 524 N PRO A 39 1.020 10.872 0.425 1.00 0.00 N ATOM 525 CA PRO A 39 0.955 10.007 -0.758 1.00 0.00 C ATOM 526 C PRO A 39 2.147 9.059 -0.857 1.00 0.00 C ATOM 527 O PRO A 39 3.167 9.387 -1.466 1.00 0.00 O ATOM 528 CB PRO A 39 0.963 10.990 -1.934 1.00 0.00 C ATOM 529 CG PRO A 39 0.559 12.302 -1.352 1.00 0.00 C ATOM 530 CD PRO A 39 1.055 12.298 0.065 1.00 0.00 C ATOM 0 HA PRO A 39 0.077 9.362 -0.731 1.00 0.00 H new ATOM 0 HB2 PRO A 39 1.951 11.050 -2.390 1.00 0.00 H new ATOM 0 HB3 PRO A 39 0.270 10.676 -2.714 1.00 0.00 H new ATOM 0 HG2 PRO A 39 0.993 13.128 -1.915 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -0.523 12.427 -1.386 1.00 0.00 H new ATOM 0 HD2 PRO A 39 2.062 12.709 0.141 1.00 0.00 H new ATOM 0 HD3 PRO A 39 0.417 12.895 0.717 1.00 0.00 H new ATOM 538 N ILE A 40 2.008 7.876 -0.267 1.00 0.00 N ATOM 539 CA ILE A 40 3.059 6.870 -0.297 1.00 0.00 C ATOM 540 C ILE A 40 3.315 6.406 -1.727 1.00 0.00 C ATOM 541 O ILE A 40 2.489 6.633 -2.612 1.00 0.00 O ATOM 542 CB ILE A 40 2.663 5.664 0.568 1.00 0.00 C ATOM 543 CG1 ILE A 40 1.415 4.994 -0.028 1.00 0.00 C ATOM 544 CG2 ILE A 40 2.427 6.116 2.004 1.00 0.00 C ATOM 545 CD1 ILE A 40 0.246 4.876 0.930 1.00 0.00 C ATOM 0 H ILE A 40 1.170 7.591 0.241 1.00 0.00 H new ATOM 0 HA ILE A 40 3.970 7.317 0.100 1.00 0.00 H new ATOM 0 HB ILE A 40 3.469 4.930 0.578 1.00 0.00 H new ATOM 0 HG12 ILE A 40 1.096 5.562 -0.902 1.00 0.00 H new ATOM 0 HG13 ILE A 40 1.685 3.997 -0.376 1.00 0.00 H new ATOM 0 HG21 ILE A 40 2.146 5.258 2.614 1.00 0.00 H new ATOM 0 HG22 ILE A 40 3.340 6.560 2.400 1.00 0.00 H new ATOM 0 HG23 ILE A 40 1.625 6.854 2.026 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -0.590 4.392 0.426 1.00 0.00 H new ATOM 0 HD12 ILE A 40 0.542 4.281 1.794 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -0.056 5.870 1.260 1.00 0.00 H new ATOM 557 N GLU A 41 4.456 5.763 -1.963 1.00 0.00 N ATOM 558 CA GLU A 41 4.779 5.289 -3.311 1.00 0.00 C ATOM 559 C GLU A 41 5.643 4.035 -3.278 1.00 0.00 C ATOM 560 O GLU A 41 6.827 4.100 -2.957 1.00 0.00 O ATOM 561 CB GLU A 41 5.489 6.388 -4.103 1.00 0.00 C ATOM 562 CG GLU A 41 4.572 7.136 -5.057 1.00 0.00 C ATOM 563 CD GLU A 41 5.232 7.435 -6.389 1.00 0.00 C ATOM 564 OE1 GLU A 41 6.458 7.229 -6.505 1.00 0.00 O ATOM 565 OE2 GLU A 41 4.522 7.879 -7.317 1.00 0.00 O ATOM 0 H GLU A 41 5.162 5.560 -1.255 1.00 0.00 H new ATOM 0 HA GLU A 41 3.840 5.035 -3.802 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.933 7.099 -3.406 1.00 0.00 H new ATOM 0 HB3 GLU A 41 6.307 5.945 -4.670 1.00 0.00 H new ATOM 0 HG2 GLU A 41 3.672 6.546 -5.227 1.00 0.00 H new ATOM 0 HG3 GLU A 41 4.257 8.071 -4.594 1.00 0.00 H new ATOM 572 N LEU A 42 5.039 2.895 -3.615 1.00 0.00 N ATOM 573 CA LEU A 42 5.749 1.617 -3.626 1.00 0.00 C ATOM 574 C LEU A 42 7.225 1.801 -3.929 1.00 0.00 C ATOM 575 O LEU A 42 7.616 2.717 -4.654 1.00 0.00 O ATOM 576 CB LEU A 42 5.143 0.665 -4.648 1.00 0.00 C ATOM 577 CG LEU A 42 4.527 -0.605 -4.063 1.00 0.00 C ATOM 578 CD1 LEU A 42 5.587 -1.678 -3.886 1.00 0.00 C ATOM 579 CD2 LEU A 42 3.852 -0.302 -2.737 1.00 0.00 C ATOM 0 H LEU A 42 4.057 2.831 -3.884 1.00 0.00 H new ATOM 0 HA LEU A 42 5.647 1.189 -2.629 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.375 1.198 -5.208 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.917 0.380 -5.360 1.00 0.00 H new ATOM 0 HG LEU A 42 3.774 -0.977 -4.759 1.00 0.00 H new ATOM 0 HD11 LEU A 42 5.130 -2.575 -3.468 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.031 -1.913 -4.853 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.361 -1.316 -3.209 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.418 -1.216 -2.332 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.588 0.091 -2.036 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.065 0.437 -2.890 1.00 0.00 H new ATOM 591 N VAL A 43 8.037 0.922 -3.370 1.00 0.00 N ATOM 592 CA VAL A 43 9.479 0.981 -3.575 1.00 0.00 C ATOM 593 C VAL A 43 10.082 -0.412 -3.686 1.00 0.00 C ATOM 594 O VAL A 43 10.983 -0.650 -4.491 1.00 0.00 O ATOM 595 CB VAL A 43 10.179 1.738 -2.431 1.00 0.00 C ATOM 596 CG1 VAL A 43 11.561 2.201 -2.860 1.00 0.00 C ATOM 597 CG2 VAL A 43 9.336 2.916 -1.974 1.00 0.00 C ATOM 0 H VAL A 43 7.726 0.158 -2.770 1.00 0.00 H new ATOM 0 HA VAL A 43 9.639 1.517 -4.511 1.00 0.00 H new ATOM 0 HB VAL A 43 10.295 1.054 -1.590 1.00 0.00 H new ATOM 0 HG11 VAL A 43 12.038 2.733 -2.037 1.00 0.00 H new ATOM 0 HG12 VAL A 43 12.166 1.336 -3.132 1.00 0.00 H new ATOM 0 HG13 VAL A 43 11.472 2.866 -3.719 1.00 0.00 H new ATOM 0 HG21 VAL A 43 9.848 3.438 -1.165 1.00 0.00 H new ATOM 0 HG22 VAL A 43 9.184 3.600 -2.809 1.00 0.00 H new ATOM 0 HG23 VAL A 43 8.370 2.556 -1.620 1.00 0.00 H new ATOM 607 N HIS A 44 9.582 -1.331 -2.870 1.00 0.00 N ATOM 608 CA HIS A 44 10.072 -2.700 -2.875 1.00 0.00 C ATOM 609 C HIS A 44 8.995 -3.653 -2.385 1.00 0.00 C ATOM 610 O HIS A 44 8.500 -3.514 -1.270 1.00 0.00 O ATOM 611 CB HIS A 44 11.325 -2.827 -2.005 1.00 0.00 C ATOM 612 CG HIS A 44 11.640 -1.586 -1.231 1.00 0.00 C ATOM 613 ND1 HIS A 44 12.308 -0.511 -1.775 1.00 0.00 N ATOM 614 CD2 HIS A 44 11.358 -1.246 0.046 1.00 0.00 C ATOM 615 CE1 HIS A 44 12.423 0.438 -0.866 1.00 0.00 C ATOM 616 NE2 HIS A 44 11.855 0.020 0.249 1.00 0.00 N ATOM 0 H HIS A 44 8.837 -1.151 -2.197 1.00 0.00 H new ATOM 0 HA HIS A 44 10.332 -2.965 -3.900 1.00 0.00 H new ATOM 0 HB2 HIS A 44 11.193 -3.656 -1.310 1.00 0.00 H new ATOM 0 HB3 HIS A 44 12.175 -3.076 -2.640 1.00 0.00 H new ATOM 0 HD2 HIS A 44 10.839 -1.855 0.772 1.00 0.00 H new ATOM 0 HE1 HIS A 44 12.901 1.395 -1.010 1.00 0.00 H new ATOM 0 HE2 HIS A 44 11.794 0.549 1.119 1.00 0.00 H new ATOM 625 N LYS A 45 8.631 -4.610 -3.231 1.00 0.00 N ATOM 626 CA LYS A 45 7.603 -5.588 -2.895 1.00 0.00 C ATOM 627 C LYS A 45 8.088 -6.544 -1.808 1.00 0.00 C ATOM 628 O LYS A 45 8.298 -7.731 -2.059 1.00 0.00 O ATOM 629 CB LYS A 45 7.196 -6.377 -4.142 1.00 0.00 C ATOM 630 CG LYS A 45 6.706 -5.499 -5.282 1.00 0.00 C ATOM 631 CD LYS A 45 6.005 -6.318 -6.354 1.00 0.00 C ATOM 632 CE LYS A 45 4.612 -6.735 -5.911 1.00 0.00 C ATOM 633 NZ LYS A 45 3.923 -7.555 -6.946 1.00 0.00 N ATOM 0 H LYS A 45 9.035 -4.730 -4.160 1.00 0.00 H new ATOM 0 HA LYS A 45 6.736 -5.049 -2.513 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.048 -6.963 -4.486 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.410 -7.084 -3.875 1.00 0.00 H new ATOM 0 HG2 LYS A 45 6.022 -4.745 -4.893 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.550 -4.968 -5.722 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.937 -5.735 -7.273 1.00 0.00 H new ATOM 0 HD3 LYS A 45 6.597 -7.205 -6.582 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.681 -7.304 -4.984 1.00 0.00 H new ATOM 0 HE3 LYS A 45 4.018 -5.847 -5.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.976 -7.819 -6.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.834 -7.004 -7.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.477 -8.415 -7.132 1.00 0.00 H new ATOM 647 N GLY A 46 8.265 -6.017 -0.603 1.00 0.00 N ATOM 648 CA GLY A 46 8.723 -6.820 0.508 1.00 0.00 C ATOM 649 C GLY A 46 8.931 -5.975 1.744 1.00 0.00 C ATOM 650 O GLY A 46 8.565 -4.799 1.763 1.00 0.00 O ATOM 0 H GLY A 46 8.097 -5.037 -0.377 1.00 0.00 H new ATOM 0 HA2 GLY A 46 7.995 -7.604 0.718 1.00 0.00 H new ATOM 0 HA3 GLY A 46 9.657 -7.315 0.242 1.00 0.00 H new ATOM 654 N ARG A 47 9.520 -6.559 2.774 1.00 0.00 N ATOM 655 CA ARG A 47 9.768 -5.826 4.004 1.00 0.00 C ATOM 656 C ARG A 47 11.012 -4.966 3.869 1.00 0.00 C ATOM 657 O ARG A 47 11.955 -5.084 4.653 1.00 0.00 O ATOM 658 CB ARG A 47 9.904 -6.788 5.188 1.00 0.00 C ATOM 659 CG ARG A 47 8.938 -7.961 5.131 1.00 0.00 C ATOM 660 CD ARG A 47 9.322 -9.047 6.125 1.00 0.00 C ATOM 661 NE ARG A 47 8.234 -9.350 7.053 1.00 0.00 N ATOM 662 CZ ARG A 47 8.320 -10.263 8.015 1.00 0.00 C ATOM 663 NH1 ARG A 47 9.443 -10.945 8.183 1.00 0.00 N ATOM 664 NH2 ARG A 47 7.284 -10.490 8.812 1.00 0.00 N ATOM 0 H ARG A 47 9.833 -7.530 2.784 1.00 0.00 H new ATOM 0 HA ARG A 47 8.916 -5.172 4.191 1.00 0.00 H new ATOM 0 HB2 ARG A 47 10.925 -7.169 5.221 1.00 0.00 H new ATOM 0 HB3 ARG A 47 9.740 -6.237 6.114 1.00 0.00 H new ATOM 0 HG2 ARG A 47 7.927 -7.612 5.344 1.00 0.00 H new ATOM 0 HG3 ARG A 47 8.927 -8.376 4.123 1.00 0.00 H new ATOM 0 HD2 ARG A 47 9.600 -9.952 5.584 1.00 0.00 H new ATOM 0 HD3 ARG A 47 10.200 -8.730 6.687 1.00 0.00 H new ATOM 0 HE ARG A 47 7.361 -8.832 6.957 1.00 0.00 H new ATOM 0 HH11 ARG A 47 10.242 -10.770 7.574 1.00 0.00 H new ATOM 0 HH12 ARG A 47 9.509 -11.646 8.921 1.00 0.00 H new ATOM 0 HH21 ARG A 47 6.419 -9.963 8.687 1.00 0.00 H new ATOM 0 HH22 ARG A 47 7.352 -11.191 9.550 1.00 0.00 H new ATOM 678 N CYS A 48 10.998 -4.089 2.872 1.00 0.00 N ATOM 679 CA CYS A 48 12.114 -3.192 2.630 1.00 0.00 C ATOM 680 C CYS A 48 13.445 -3.899 2.861 1.00 0.00 C ATOM 681 O CYS A 48 13.605 -5.033 2.364 1.00 0.00 O ATOM 682 CB CYS A 48 11.997 -1.986 3.554 1.00 0.00 C ATOM 683 SG CYS A 48 10.829 -0.709 2.987 1.00 0.00 S ATOM 684 OXT CYS A 48 14.318 -3.311 3.535 1.00 0.00 O ATOM 0 H CYS A 48 10.222 -3.982 2.218 1.00 0.00 H new ATOM 0 HA CYS A 48 12.083 -2.866 1.590 1.00 0.00 H new ATOM 0 HB2 CYS A 48 11.689 -2.330 4.541 1.00 0.00 H new ATOM 0 HB3 CYS A 48 12.982 -1.534 3.667 1.00 0.00 H new TER 689 CYS A 48