USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 272 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 8 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 9 SER OG : rot 180:sc= -1.3 USER MOD Set 1.3: A 12 GLN : amide:sc= 0 X(o=-1.3,f=-1.3) USER MOD Single : A 4 ASN : amide:sc= -0.377 X(o=-0.38,f=-0.24) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.469) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 GLN : amide:sc= -0.138 K(o=-0.14,f=-2.4!) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0249 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 1:sc= -1.83! USER MOD Single : A 39 HIS : no HD1:sc= -0.838 X(o=-0.84,f=-0.44) USER MOD ----------------------------------------------------------------- ATOM 36 N ILE A 3 -1.149 2.493 5.391 1.00 0.00 N ATOM 37 CA ILE A 3 -1.921 3.024 6.536 1.00 0.00 C ATOM 38 C ILE A 3 -1.887 2.015 7.687 1.00 0.00 C ATOM 39 O ILE A 3 -1.889 0.818 7.477 1.00 0.00 O ATOM 40 CB ILE A 3 -3.369 3.272 6.108 1.00 0.00 C ATOM 41 CG1 ILE A 3 -3.746 2.321 4.970 1.00 0.00 C ATOM 42 CG2 ILE A 3 -3.517 4.718 5.632 1.00 0.00 C ATOM 43 CD1 ILE A 3 -5.141 2.672 4.449 1.00 0.00 C ATOM 0 HA ILE A 3 -1.479 3.964 6.867 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.029 3.095 6.957 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.016 2.395 4.164 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.727 1.290 5.323 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.548 4.897 5.327 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.256 5.397 6.444 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.852 4.892 4.786 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.408 1.994 3.639 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.866 2.575 5.257 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.144 3.698 4.080 1.00 0.00 H new ATOM 55 N ASN A 4 -1.850 2.488 8.905 1.00 0.00 N ATOM 56 CA ASN A 4 -1.808 1.554 10.069 1.00 0.00 C ATOM 57 C ASN A 4 -3.182 1.506 10.743 1.00 0.00 C ATOM 58 O ASN A 4 -3.288 1.450 11.952 1.00 0.00 O ATOM 59 CB ASN A 4 -0.764 2.044 11.074 1.00 0.00 C ATOM 60 CG ASN A 4 -0.457 0.929 12.074 1.00 0.00 C ATOM 61 OD1 ASN A 4 -0.571 1.119 13.268 1.00 0.00 O ATOM 62 ND2 ASN A 4 -0.068 -0.236 11.633 1.00 0.00 N ATOM 0 H ASN A 4 -1.847 3.480 9.144 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.543 0.555 9.722 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.146 2.341 10.553 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -1.134 2.925 11.598 1.00 0.00 H new ATOM 0 HD21 ASN A 4 0.140 -0.987 12.291 1.00 0.00 H new ATOM 0 HD22 ASN A 4 0.028 -0.396 10.630 1.00 0.00 H new ATOM 69 N VAL A 5 -4.234 1.522 9.973 1.00 0.00 N ATOM 70 CA VAL A 5 -5.598 1.471 10.570 1.00 0.00 C ATOM 71 C VAL A 5 -6.126 0.038 10.490 1.00 0.00 C ATOM 72 O VAL A 5 -5.780 -0.708 9.597 1.00 0.00 O ATOM 73 CB VAL A 5 -6.530 2.399 9.787 1.00 0.00 C ATOM 74 CG1 VAL A 5 -7.935 2.342 10.391 1.00 0.00 C ATOM 75 CG2 VAL A 5 -6.002 3.834 9.859 1.00 0.00 C ATOM 0 H VAL A 5 -4.208 1.568 8.954 1.00 0.00 H new ATOM 0 HA VAL A 5 -5.556 1.791 11.611 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.569 2.078 8.746 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.598 3.003 9.833 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.312 1.321 10.339 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -7.897 2.662 11.432 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -6.666 4.494 9.301 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -5.961 4.155 10.900 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.002 3.876 9.427 1.00 0.00 H new ATOM 85 N LYS A 6 -6.964 -0.359 11.408 1.00 0.00 N ATOM 86 CA LYS A 6 -7.505 -1.741 11.363 1.00 0.00 C ATOM 87 C LYS A 6 -8.715 -1.770 10.429 1.00 0.00 C ATOM 88 O LYS A 6 -9.314 -0.753 10.146 1.00 0.00 O ATOM 89 CB LYS A 6 -7.922 -2.175 12.764 1.00 0.00 C ATOM 90 CG LYS A 6 -8.658 -1.030 13.461 1.00 0.00 C ATOM 91 CD LYS A 6 -9.453 -1.584 14.646 1.00 0.00 C ATOM 92 CE LYS A 6 -9.590 -0.503 15.721 1.00 0.00 C ATOM 93 NZ LYS A 6 -9.818 -1.149 17.045 1.00 0.00 N ATOM 0 H LYS A 6 -7.295 0.214 12.184 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.741 -2.425 10.994 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.566 -3.052 12.707 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.044 -2.461 13.343 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.945 -0.281 13.805 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.328 -0.533 12.759 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.439 -1.910 14.315 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.950 -2.459 15.058 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.689 0.110 15.753 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.420 0.162 15.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.911 -0.416 17.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.689 -1.716 17.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.013 -1.766 17.273 1.00 0.00 H new ATOM 107 N CYS A 7 -9.067 -2.921 9.932 1.00 0.00 N ATOM 108 CA CYS A 7 -10.224 -3.000 8.999 1.00 0.00 C ATOM 109 C CYS A 7 -10.828 -4.399 9.000 1.00 0.00 C ATOM 110 O CYS A 7 -10.167 -5.379 9.283 1.00 0.00 O ATOM 111 CB CYS A 7 -9.736 -2.698 7.587 1.00 0.00 C ATOM 112 SG CYS A 7 -8.188 -3.581 7.314 1.00 0.00 S ATOM 0 H CYS A 7 -8.605 -3.809 10.130 1.00 0.00 H new ATOM 0 HA CYS A 7 -10.979 -2.282 9.321 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -10.482 -3.006 6.855 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.588 -1.626 7.459 1.00 0.00 H new ATOM 117 N THR A 8 -12.071 -4.498 8.630 1.00 0.00 N ATOM 118 CA THR A 8 -12.723 -5.827 8.545 1.00 0.00 C ATOM 119 C THR A 8 -12.895 -6.167 7.063 1.00 0.00 C ATOM 120 O THR A 8 -13.339 -7.241 6.704 1.00 0.00 O ATOM 121 CB THR A 8 -14.090 -5.783 9.232 1.00 0.00 C ATOM 122 OG1 THR A 8 -15.051 -5.239 8.337 1.00 0.00 O ATOM 123 CG2 THR A 8 -14.007 -4.911 10.486 1.00 0.00 C ATOM 0 H THR A 8 -12.667 -3.708 8.381 1.00 0.00 H new ATOM 0 HA THR A 8 -12.115 -6.583 9.042 1.00 0.00 H new ATOM 0 HB THR A 8 -14.387 -6.793 9.515 1.00 0.00 H new ATOM 0 HG1 THR A 8 -15.927 -5.212 8.775 1.00 0.00 H new ATOM 0 HG21 THR A 8 -14.981 -4.881 10.974 1.00 0.00 H new ATOM 0 HG22 THR A 8 -13.271 -5.330 11.172 1.00 0.00 H new ATOM 0 HG23 THR A 8 -13.710 -3.900 10.207 1.00 0.00 H new ATOM 131 N SER A 9 -12.537 -5.248 6.199 1.00 0.00 N ATOM 132 CA SER A 9 -12.663 -5.490 4.735 1.00 0.00 C ATOM 133 C SER A 9 -11.869 -4.413 3.989 1.00 0.00 C ATOM 134 O SER A 9 -11.875 -3.264 4.384 1.00 0.00 O ATOM 135 CB SER A 9 -14.136 -5.418 4.328 1.00 0.00 C ATOM 136 OG SER A 9 -14.679 -4.176 4.755 1.00 0.00 O ATOM 0 H SER A 9 -12.160 -4.334 6.452 1.00 0.00 H new ATOM 0 HA SER A 9 -12.274 -6.477 4.486 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.232 -5.518 3.247 1.00 0.00 H new ATOM 0 HB3 SER A 9 -14.690 -6.244 4.775 1.00 0.00 H new ATOM 0 HG SER A 9 -15.622 -4.125 4.495 1.00 0.00 H new ATOM 142 N PRO A 10 -11.206 -4.811 2.935 1.00 0.00 N ATOM 143 CA PRO A 10 -10.398 -3.883 2.126 1.00 0.00 C ATOM 144 C PRO A 10 -11.294 -2.817 1.488 1.00 0.00 C ATOM 145 O PRO A 10 -10.821 -1.848 0.929 1.00 0.00 O ATOM 146 CB PRO A 10 -9.750 -4.766 1.050 1.00 0.00 C ATOM 147 CG PRO A 10 -10.286 -6.207 1.239 1.00 0.00 C ATOM 148 CD PRO A 10 -11.205 -6.208 2.468 1.00 0.00 C ATOM 0 HA PRO A 10 -9.655 -3.351 2.719 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -9.992 -4.395 0.054 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -8.664 -4.747 1.142 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.832 -6.531 0.353 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.461 -6.906 1.378 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.211 -6.540 2.210 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.834 -6.883 3.239 1.00 0.00 H new ATOM 156 N LYS A 11 -12.586 -2.988 1.570 1.00 0.00 N ATOM 157 CA LYS A 11 -13.509 -1.985 0.971 1.00 0.00 C ATOM 158 C LYS A 11 -13.565 -0.742 1.862 1.00 0.00 C ATOM 159 O LYS A 11 -13.584 0.374 1.383 1.00 0.00 O ATOM 160 CB LYS A 11 -14.910 -2.591 0.854 1.00 0.00 C ATOM 161 CG LYS A 11 -15.824 -1.622 0.103 1.00 0.00 C ATOM 162 CD LYS A 11 -17.200 -1.599 0.772 1.00 0.00 C ATOM 163 CE LYS A 11 -18.232 -1.029 -0.203 1.00 0.00 C ATOM 164 NZ LYS A 11 -19.377 -0.460 0.564 1.00 0.00 N ATOM 0 H LYS A 11 -13.041 -3.779 2.026 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.148 -1.705 -0.018 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -14.863 -3.544 0.328 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.314 -2.794 1.846 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -15.391 -0.622 0.103 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -15.919 -1.928 -0.939 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -17.486 -2.607 1.073 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -17.166 -0.993 1.677 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -17.776 -0.257 -0.823 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -18.584 -1.811 -0.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -20.079 -0.072 -0.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -19.817 -1.208 1.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -19.034 0.298 1.188 1.00 0.00 H new ATOM 178 N GLN A 12 -13.590 -0.922 3.154 1.00 0.00 N ATOM 179 CA GLN A 12 -13.643 0.251 4.070 1.00 0.00 C ATOM 180 C GLN A 12 -12.288 0.961 4.070 1.00 0.00 C ATOM 181 O GLN A 12 -12.115 1.992 4.689 1.00 0.00 O ATOM 182 CB GLN A 12 -13.965 -0.228 5.487 1.00 0.00 C ATOM 183 CG GLN A 12 -15.261 -1.039 5.476 1.00 0.00 C ATOM 184 CD GLN A 12 -15.935 -0.939 6.845 1.00 0.00 C ATOM 185 OE1 GLN A 12 -16.826 -0.135 7.040 1.00 0.00 O ATOM 186 NE2 GLN A 12 -15.546 -1.727 7.809 1.00 0.00 N ATOM 0 H GLN A 12 -13.576 -1.832 3.615 1.00 0.00 H new ATOM 0 HA GLN A 12 -14.415 0.942 3.732 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -13.147 -0.838 5.870 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -14.065 0.627 6.156 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -15.930 -0.665 4.701 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -15.049 -2.081 5.238 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -14.799 -2.402 7.646 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -15.989 -1.669 8.726 1.00 0.00 H new ATOM 195 N CYS A 13 -11.322 0.411 3.388 1.00 0.00 N ATOM 196 CA CYS A 13 -9.976 1.038 3.354 1.00 0.00 C ATOM 197 C CYS A 13 -9.895 2.041 2.202 1.00 0.00 C ATOM 198 O CYS A 13 -9.158 3.004 2.257 1.00 0.00 O ATOM 199 CB CYS A 13 -8.940 -0.060 3.140 1.00 0.00 C ATOM 200 SG CYS A 13 -8.997 -1.213 4.533 1.00 0.00 S ATOM 0 H CYS A 13 -11.410 -0.451 2.850 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.789 1.562 4.291 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.140 -0.588 2.207 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.944 0.375 3.053 1.00 0.00 H new ATOM 205 N LEU A 14 -10.633 1.812 1.155 1.00 0.00 N ATOM 206 CA LEU A 14 -10.604 2.716 -0.006 1.00 0.00 C ATOM 207 C LEU A 14 -11.183 4.104 0.314 1.00 0.00 C ATOM 208 O LEU A 14 -10.618 5.098 -0.090 1.00 0.00 O ATOM 209 CB LEU A 14 -11.408 2.066 -1.102 1.00 0.00 C ATOM 210 CG LEU A 14 -10.518 1.049 -1.793 1.00 0.00 C ATOM 211 CD1 LEU A 14 -10.874 -0.349 -1.305 1.00 0.00 C ATOM 212 CD2 LEU A 14 -10.728 1.150 -3.294 1.00 0.00 C ATOM 0 H LEU A 14 -11.266 1.017 1.061 1.00 0.00 H new ATOM 0 HA LEU A 14 -9.568 2.875 -0.306 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -12.293 1.581 -0.690 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -11.757 2.814 -1.814 1.00 0.00 H new ATOM 0 HG LEU A 14 -9.472 1.247 -1.561 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -10.236 -1.081 -1.800 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -10.724 -0.407 -0.227 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -11.917 -0.561 -1.538 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.093 0.423 -3.800 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -11.772 0.946 -3.530 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -10.470 2.154 -3.631 1.00 0.00 H new ATOM 224 N PRO A 15 -12.301 4.147 1.003 1.00 0.00 N ATOM 225 CA PRO A 15 -12.949 5.429 1.337 1.00 0.00 C ATOM 226 C PRO A 15 -11.985 6.352 2.094 1.00 0.00 C ATOM 227 O PRO A 15 -11.780 7.481 1.693 1.00 0.00 O ATOM 228 CB PRO A 15 -14.160 5.049 2.199 1.00 0.00 C ATOM 229 CG PRO A 15 -14.236 3.501 2.241 1.00 0.00 C ATOM 230 CD PRO A 15 -13.005 2.951 1.502 1.00 0.00 C ATOM 0 HA PRO A 15 -13.248 5.983 0.447 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -14.057 5.455 3.205 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -15.075 5.466 1.779 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -14.253 3.147 3.272 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -15.154 3.150 1.769 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.370 2.368 2.170 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -13.296 2.293 0.683 1.00 0.00 H new ATOM 238 N PRO A 16 -11.413 5.855 3.161 1.00 0.00 N ATOM 239 CA PRO A 16 -10.462 6.641 3.969 1.00 0.00 C ATOM 240 C PRO A 16 -9.211 6.939 3.143 1.00 0.00 C ATOM 241 O PRO A 16 -8.709 8.045 3.122 1.00 0.00 O ATOM 242 CB PRO A 16 -10.108 5.732 5.153 1.00 0.00 C ATOM 243 CG PRO A 16 -10.829 4.376 4.939 1.00 0.00 C ATOM 244 CD PRO A 16 -11.661 4.486 3.650 1.00 0.00 C ATOM 0 HA PRO A 16 -10.877 7.595 4.294 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -9.030 5.586 5.214 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.422 6.188 6.092 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -10.104 3.566 4.858 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.471 4.146 5.790 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.354 3.741 2.916 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -12.720 4.322 3.847 1.00 0.00 H new ATOM 252 N CYS A 17 -8.707 5.947 2.469 1.00 0.00 N ATOM 253 CA CYS A 17 -7.485 6.136 1.639 1.00 0.00 C ATOM 254 C CYS A 17 -7.795 7.049 0.452 1.00 0.00 C ATOM 255 O CYS A 17 -6.904 7.574 -0.186 1.00 0.00 O ATOM 256 CB CYS A 17 -7.021 4.778 1.111 1.00 0.00 C ATOM 257 SG CYS A 17 -5.350 4.946 0.439 1.00 0.00 S ATOM 0 H CYS A 17 -9.092 5.003 2.457 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.705 6.589 2.251 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.032 4.039 1.912 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.703 4.421 0.339 1.00 0.00 H new ATOM 262 N LYS A 18 -9.046 7.239 0.144 1.00 0.00 N ATOM 263 CA LYS A 18 -9.400 8.114 -1.008 1.00 0.00 C ATOM 264 C LYS A 18 -9.370 9.576 -0.564 1.00 0.00 C ATOM 265 O LYS A 18 -9.451 10.482 -1.369 1.00 0.00 O ATOM 266 CB LYS A 18 -10.797 7.753 -1.520 1.00 0.00 C ATOM 267 CG LYS A 18 -10.978 8.304 -2.924 1.00 0.00 C ATOM 268 CD LYS A 18 -12.458 8.265 -3.298 1.00 0.00 C ATOM 269 CE LYS A 18 -12.960 6.820 -3.242 1.00 0.00 C ATOM 270 NZ LYS A 18 -14.430 6.798 -3.484 1.00 0.00 N ATOM 0 H LYS A 18 -9.838 6.828 0.638 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.678 7.967 -1.812 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.927 6.671 -1.523 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.557 8.164 -0.856 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.605 9.327 -2.976 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.397 7.717 -3.635 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -13.034 8.888 -2.614 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.602 8.673 -4.298 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.448 6.216 -3.991 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.734 6.382 -2.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -14.851 5.984 -2.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -14.854 7.677 -3.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -14.613 6.717 -4.505 1.00 0.00 H new ATOM 284 N ALA A 19 -9.248 9.811 0.713 1.00 0.00 N ATOM 285 CA ALA A 19 -9.205 11.212 1.214 1.00 0.00 C ATOM 286 C ALA A 19 -7.756 11.710 1.202 1.00 0.00 C ATOM 287 O ALA A 19 -7.404 12.640 1.899 1.00 0.00 O ATOM 288 CB ALA A 19 -9.748 11.256 2.644 1.00 0.00 C ATOM 0 H ALA A 19 -9.176 9.091 1.432 1.00 0.00 H new ATOM 0 HA ALA A 19 -9.815 11.849 0.574 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -9.718 12.281 3.013 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -10.777 10.897 2.654 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.136 10.621 3.285 1.00 0.00 H new ATOM 294 N GLN A 20 -6.913 11.096 0.414 1.00 0.00 N ATOM 295 CA GLN A 20 -5.489 11.534 0.359 1.00 0.00 C ATOM 296 C GLN A 20 -5.013 11.552 -1.096 1.00 0.00 C ATOM 297 O GLN A 20 -4.537 12.556 -1.588 1.00 0.00 O ATOM 298 CB GLN A 20 -4.625 10.561 1.166 1.00 0.00 C ATOM 299 CG GLN A 20 -3.238 11.168 1.382 1.00 0.00 C ATOM 300 CD GLN A 20 -2.883 11.116 2.869 1.00 0.00 C ATOM 301 OE1 GLN A 20 -2.657 12.137 3.489 1.00 0.00 O ATOM 302 NE2 GLN A 20 -2.823 9.961 3.473 1.00 0.00 N ATOM 0 H GLN A 20 -7.150 10.311 -0.193 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.402 12.535 0.781 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.095 10.351 2.127 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.540 9.611 0.639 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.496 10.621 0.801 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.222 12.199 1.029 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -3.012 9.104 2.954 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -2.587 9.915 4.464 1.00 0.00 H new ATOM 311 N PHE A 21 -5.131 10.450 -1.788 1.00 0.00 N ATOM 312 CA PHE A 21 -4.678 10.413 -3.207 1.00 0.00 C ATOM 313 C PHE A 21 -5.807 10.932 -4.096 1.00 0.00 C ATOM 314 O PHE A 21 -5.700 11.962 -4.733 1.00 0.00 O ATOM 315 CB PHE A 21 -4.382 8.968 -3.617 1.00 0.00 C ATOM 316 CG PHE A 21 -3.645 8.241 -2.517 1.00 0.00 C ATOM 317 CD1 PHE A 21 -2.961 8.954 -1.526 1.00 0.00 C ATOM 318 CD2 PHE A 21 -3.659 6.842 -2.489 1.00 0.00 C ATOM 319 CE1 PHE A 21 -2.293 8.265 -0.507 1.00 0.00 C ATOM 320 CE2 PHE A 21 -2.991 6.154 -1.473 1.00 0.00 C ATOM 321 CZ PHE A 21 -2.308 6.865 -0.481 1.00 0.00 C ATOM 0 H PHE A 21 -5.520 9.577 -1.432 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.782 11.024 -3.315 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -5.315 8.450 -3.841 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.785 8.959 -4.529 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.949 10.034 -1.547 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.187 6.293 -3.254 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.766 8.813 0.260 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -3.002 5.074 -1.454 1.00 0.00 H new ATOM 0 HZ PHE A 21 -1.792 6.334 0.305 1.00 0.00 H new ATOM 331 N GLY A 22 -6.885 10.203 -4.142 1.00 0.00 N ATOM 332 CA GLY A 22 -8.049 10.599 -4.981 1.00 0.00 C ATOM 333 C GLY A 22 -8.949 9.375 -5.142 1.00 0.00 C ATOM 334 O GLY A 22 -8.743 8.372 -4.496 1.00 0.00 O ATOM 0 H GLY A 22 -7.011 9.333 -3.624 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.597 11.416 -4.512 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.714 10.957 -5.954 1.00 0.00 H new ATOM 338 N GLN A 23 -9.936 9.437 -5.993 1.00 0.00 N ATOM 339 CA GLN A 23 -10.831 8.255 -6.176 1.00 0.00 C ATOM 340 C GLN A 23 -10.055 7.122 -6.851 1.00 0.00 C ATOM 341 O GLN A 23 -10.546 6.019 -6.992 1.00 0.00 O ATOM 342 CB GLN A 23 -12.026 8.648 -7.047 1.00 0.00 C ATOM 343 CG GLN A 23 -13.243 7.811 -6.649 1.00 0.00 C ATOM 344 CD GLN A 23 -14.256 7.807 -7.795 1.00 0.00 C ATOM 345 OE1 GLN A 23 -13.898 8.007 -8.939 1.00 0.00 O ATOM 346 NE2 GLN A 23 -15.516 7.587 -7.536 1.00 0.00 N ATOM 0 H GLN A 23 -10.162 10.249 -6.567 1.00 0.00 H new ATOM 0 HA GLN A 23 -11.188 7.918 -5.203 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -12.245 9.709 -6.926 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -11.791 8.490 -8.099 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -12.936 6.791 -6.417 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -13.699 8.219 -5.747 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -15.818 7.419 -6.576 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -16.199 7.583 -8.293 1.00 0.00 H new ATOM 355 N SER A 24 -8.847 7.382 -7.263 1.00 0.00 N ATOM 356 CA SER A 24 -8.039 6.323 -7.924 1.00 0.00 C ATOM 357 C SER A 24 -7.233 5.563 -6.868 1.00 0.00 C ATOM 358 O SER A 24 -6.614 4.557 -7.152 1.00 0.00 O ATOM 359 CB SER A 24 -7.086 6.969 -8.929 1.00 0.00 C ATOM 360 OG SER A 24 -6.477 8.107 -8.333 1.00 0.00 O ATOM 0 H SER A 24 -8.383 8.286 -7.170 1.00 0.00 H new ATOM 0 HA SER A 24 -8.699 5.628 -8.443 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.324 6.253 -9.237 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.630 7.262 -9.827 1.00 0.00 H new ATOM 0 HG SER A 24 -5.864 8.523 -8.974 1.00 0.00 H new ATOM 366 N ALA A 25 -7.226 6.041 -5.650 1.00 0.00 N ATOM 367 CA ALA A 25 -6.450 5.349 -4.582 1.00 0.00 C ATOM 368 C ALA A 25 -6.953 3.915 -4.420 1.00 0.00 C ATOM 369 O ALA A 25 -8.120 3.678 -4.180 1.00 0.00 O ATOM 370 CB ALA A 25 -6.627 6.097 -3.261 1.00 0.00 C ATOM 0 H ALA A 25 -7.724 6.879 -5.351 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.396 5.332 -4.859 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -6.060 5.593 -2.478 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.264 7.119 -3.370 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.683 6.114 -2.991 1.00 0.00 H new ATOM 376 N GLY A 26 -6.077 2.955 -4.537 1.00 0.00 N ATOM 377 CA GLY A 26 -6.502 1.537 -4.375 1.00 0.00 C ATOM 378 C GLY A 26 -5.862 0.969 -3.112 1.00 0.00 C ATOM 379 O GLY A 26 -4.656 0.905 -2.990 1.00 0.00 O ATOM 0 H GLY A 26 -5.086 3.092 -4.738 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.588 1.475 -4.308 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.202 0.952 -5.245 1.00 0.00 H new ATOM 383 N ALA A 27 -6.660 0.564 -2.169 1.00 0.00 N ATOM 384 CA ALA A 27 -6.095 0.008 -0.909 1.00 0.00 C ATOM 385 C ALA A 27 -6.741 -1.348 -0.608 1.00 0.00 C ATOM 386 O ALA A 27 -7.736 -1.716 -1.201 1.00 0.00 O ATOM 387 CB ALA A 27 -6.367 0.982 0.241 1.00 0.00 C ATOM 0 H ALA A 27 -7.679 0.593 -2.214 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.019 -0.129 -1.020 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -5.954 0.578 1.165 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.898 1.942 0.024 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.442 1.121 0.354 1.00 0.00 H new ATOM 393 N LYS A 28 -6.178 -2.098 0.302 1.00 0.00 N ATOM 394 CA LYS A 28 -6.754 -3.433 0.630 1.00 0.00 C ATOM 395 C LYS A 28 -6.782 -3.629 2.150 1.00 0.00 C ATOM 396 O LYS A 28 -6.556 -2.706 2.907 1.00 0.00 O ATOM 397 CB LYS A 28 -5.888 -4.522 0.000 1.00 0.00 C ATOM 398 CG LYS A 28 -6.106 -4.538 -1.516 1.00 0.00 C ATOM 399 CD LYS A 28 -5.175 -5.571 -2.155 1.00 0.00 C ATOM 400 CE LYS A 28 -3.758 -4.999 -2.243 1.00 0.00 C ATOM 401 NZ LYS A 28 -2.929 -5.859 -3.134 1.00 0.00 N ATOM 0 H LYS A 28 -5.344 -1.843 0.832 1.00 0.00 H new ATOM 0 HA LYS A 28 -7.770 -3.493 0.240 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.837 -4.340 0.225 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.141 -5.493 0.424 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.145 -4.780 -1.742 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.911 -3.550 -1.933 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.172 -6.487 -1.565 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.535 -5.834 -3.150 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.789 -3.980 -2.629 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.312 -4.950 -1.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.966 -5.470 -3.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.890 -6.824 -2.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.352 -5.884 -4.084 1.00 0.00 H new ATOM 415 N CYS A 29 -7.061 -4.825 2.603 1.00 0.00 N ATOM 416 CA CYS A 29 -7.104 -5.078 4.069 1.00 0.00 C ATOM 417 C CYS A 29 -6.740 -6.535 4.351 1.00 0.00 C ATOM 418 O CYS A 29 -7.434 -7.450 3.955 1.00 0.00 O ATOM 419 CB CYS A 29 -8.506 -4.766 4.591 1.00 0.00 C ATOM 420 SG CYS A 29 -8.674 -5.266 6.315 1.00 0.00 S ATOM 0 H CYS A 29 -7.261 -5.636 2.018 1.00 0.00 H new ATOM 0 HA CYS A 29 -6.384 -4.437 4.577 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -8.705 -3.698 4.496 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -9.249 -5.284 3.984 1.00 0.00 H new ATOM 425 N MET A 30 -5.647 -6.757 5.029 1.00 0.00 N ATOM 426 CA MET A 30 -5.225 -8.151 5.335 1.00 0.00 C ATOM 427 C MET A 30 -5.925 -8.632 6.611 1.00 0.00 C ATOM 428 O MET A 30 -7.093 -8.367 6.821 1.00 0.00 O ATOM 429 CB MET A 30 -3.706 -8.182 5.520 1.00 0.00 C ATOM 430 CG MET A 30 -3.033 -7.625 4.264 1.00 0.00 C ATOM 431 SD MET A 30 -3.555 -8.588 2.822 1.00 0.00 S ATOM 432 CE MET A 30 -1.910 -9.138 2.304 1.00 0.00 C ATOM 0 H MET A 30 -5.027 -6.029 5.385 1.00 0.00 H new ATOM 0 HA MET A 30 -5.502 -8.813 4.514 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.422 -7.592 6.391 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.371 -9.203 5.704 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.299 -6.577 4.130 1.00 0.00 H new ATOM 0 HG3 MET A 30 -1.949 -7.667 4.370 1.00 0.00 H new ATOM 0 HE1 MET A 30 -1.998 -9.759 1.413 1.00 0.00 H new ATOM 0 HE2 MET A 30 -1.289 -8.270 2.081 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.451 -9.716 3.106 1.00 0.00 H new ATOM 442 N ASN A 31 -5.230 -9.346 7.457 1.00 0.00 N ATOM 443 CA ASN A 31 -5.863 -9.852 8.709 1.00 0.00 C ATOM 444 C ASN A 31 -6.755 -8.776 9.322 1.00 0.00 C ATOM 445 O ASN A 31 -7.717 -9.064 10.006 1.00 0.00 O ATOM 446 CB ASN A 31 -4.776 -10.249 9.711 1.00 0.00 C ATOM 447 CG ASN A 31 -4.490 -11.747 9.588 1.00 0.00 C ATOM 448 OD1 ASN A 31 -3.859 -12.180 8.645 1.00 0.00 O ATOM 449 ND2 ASN A 31 -4.930 -12.560 10.509 1.00 0.00 N ATOM 0 H ASN A 31 -4.250 -9.601 7.334 1.00 0.00 H new ATOM 0 HA ASN A 31 -6.473 -10.723 8.469 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -3.867 -9.678 9.523 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.097 -10.011 10.725 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -4.744 -13.560 10.437 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.460 -12.195 11.301 1.00 0.00 H new ATOM 456 N GLY A 32 -6.443 -7.541 9.083 1.00 0.00 N ATOM 457 CA GLY A 32 -7.270 -6.443 9.648 1.00 0.00 C ATOM 458 C GLY A 32 -6.491 -5.127 9.622 1.00 0.00 C ATOM 459 O GLY A 32 -6.377 -4.446 10.620 1.00 0.00 O ATOM 0 H GLY A 32 -5.648 -7.240 8.519 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.191 -6.340 9.075 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.557 -6.684 10.672 1.00 0.00 H new ATOM 463 N LYS A 33 -5.979 -4.745 8.483 1.00 0.00 N ATOM 464 CA LYS A 33 -5.243 -3.457 8.395 1.00 0.00 C ATOM 465 C LYS A 33 -5.344 -2.950 6.965 1.00 0.00 C ATOM 466 O LYS A 33 -5.270 -3.714 6.030 1.00 0.00 O ATOM 467 CB LYS A 33 -3.781 -3.655 8.764 1.00 0.00 C ATOM 468 CG LYS A 33 -3.686 -4.329 10.135 1.00 0.00 C ATOM 469 CD LYS A 33 -2.214 -4.518 10.508 1.00 0.00 C ATOM 470 CE LYS A 33 -1.888 -3.677 11.744 1.00 0.00 C ATOM 471 NZ LYS A 33 -2.317 -4.410 12.969 1.00 0.00 N ATOM 0 H LYS A 33 -6.040 -5.271 7.611 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.677 -2.737 9.088 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.285 -4.267 8.011 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.267 -2.694 8.783 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.188 -3.720 10.887 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.194 -5.293 10.114 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.011 -5.570 10.707 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.576 -4.222 9.675 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -0.818 -3.471 11.786 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.396 -2.714 11.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.096 -3.840 13.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.341 -4.584 12.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.813 -5.318 13.024 1.00 0.00 H new ATOM 485 N CYS A 34 -5.530 -1.684 6.781 1.00 0.00 N ATOM 486 CA CYS A 34 -5.665 -1.159 5.396 1.00 0.00 C ATOM 487 C CYS A 34 -4.295 -0.883 4.792 1.00 0.00 C ATOM 488 O CYS A 34 -3.307 -0.733 5.483 1.00 0.00 O ATOM 489 CB CYS A 34 -6.460 0.137 5.423 1.00 0.00 C ATOM 490 SG CYS A 34 -8.126 -0.190 6.040 1.00 0.00 S ATOM 0 H CYS A 34 -5.595 -0.987 7.523 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.178 -1.906 4.790 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.962 0.868 6.060 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.509 0.567 4.422 1.00 0.00 H new ATOM 495 N LYS A 35 -4.240 -0.821 3.493 1.00 0.00 N ATOM 496 CA LYS A 35 -2.954 -0.557 2.801 1.00 0.00 C ATOM 497 C LYS A 35 -3.209 0.396 1.643 1.00 0.00 C ATOM 498 O LYS A 35 -4.011 0.132 0.773 1.00 0.00 O ATOM 499 CB LYS A 35 -2.385 -1.866 2.265 1.00 0.00 C ATOM 500 CG LYS A 35 -0.872 -1.736 2.091 1.00 0.00 C ATOM 501 CD LYS A 35 -0.162 -2.456 3.239 1.00 0.00 C ATOM 502 CE LYS A 35 0.671 -3.611 2.680 1.00 0.00 C ATOM 503 NZ LYS A 35 1.514 -4.189 3.764 1.00 0.00 N ATOM 0 H LYS A 35 -5.042 -0.944 2.875 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.242 -0.115 3.498 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.613 -2.681 2.952 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.851 -2.113 1.311 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.567 -2.163 1.136 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.586 -0.684 2.075 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.479 -1.759 3.778 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.894 -2.834 3.953 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.016 -4.378 2.266 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.302 -3.257 1.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.080 -4.974 3.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.148 -3.455 4.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.903 -4.542 4.528 1.00 0.00 H new ATOM 517 N CYS A 36 -2.539 1.503 1.631 1.00 0.00 N ATOM 518 CA CYS A 36 -2.753 2.486 0.531 1.00 0.00 C ATOM 519 C CYS A 36 -1.761 2.262 -0.608 1.00 0.00 C ATOM 520 O CYS A 36 -0.560 2.306 -0.430 1.00 0.00 O ATOM 521 CB CYS A 36 -2.609 3.908 1.070 1.00 0.00 C ATOM 522 SG CYS A 36 -4.126 4.368 1.939 1.00 0.00 S ATOM 0 H CYS A 36 -1.851 1.776 2.332 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.760 2.344 0.140 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.756 3.969 1.745 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.419 4.603 0.252 1.00 0.00 H new ATOM 527 N TYR A 37 -2.271 2.033 -1.788 1.00 0.00 N ATOM 528 CA TYR A 37 -1.404 1.816 -2.964 1.00 0.00 C ATOM 529 C TYR A 37 -1.751 2.861 -4.031 1.00 0.00 C ATOM 530 O TYR A 37 -2.651 2.659 -4.822 1.00 0.00 O ATOM 531 CB TYR A 37 -1.672 0.420 -3.517 1.00 0.00 C ATOM 532 CG TYR A 37 -1.014 -0.613 -2.637 1.00 0.00 C ATOM 533 CD1 TYR A 37 0.367 -0.568 -2.414 1.00 0.00 C ATOM 534 CD2 TYR A 37 -1.786 -1.620 -2.045 1.00 0.00 C ATOM 535 CE1 TYR A 37 0.976 -1.530 -1.598 1.00 0.00 C ATOM 536 CE2 TYR A 37 -1.177 -2.582 -1.230 1.00 0.00 C ATOM 537 CZ TYR A 37 0.204 -2.537 -1.007 1.00 0.00 C ATOM 538 OH TYR A 37 0.804 -3.484 -0.203 1.00 0.00 O ATOM 0 H TYR A 37 -3.271 1.988 -1.982 1.00 0.00 H new ATOM 0 HA TYR A 37 -0.354 1.908 -2.686 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.746 0.238 -3.566 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -1.288 0.342 -4.534 1.00 0.00 H new ATOM 0 HD1 TYR A 37 0.963 0.208 -2.871 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -2.852 -1.655 -2.217 1.00 0.00 H new ATOM 0 HE1 TYR A 37 2.041 -1.495 -1.425 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -1.773 -3.359 -0.774 1.00 0.00 H new ATOM 0 HH TYR A 37 1.764 -3.298 -0.140 1.00 0.00 H new ATOM 548 N PRO A 38 -1.031 3.953 -4.013 1.00 0.00 N ATOM 549 CA PRO A 38 -1.251 5.051 -4.971 1.00 0.00 C ATOM 550 C PRO A 38 -1.041 4.551 -6.403 1.00 0.00 C ATOM 551 O PRO A 38 -0.234 3.677 -6.653 1.00 0.00 O ATOM 552 CB PRO A 38 -0.200 6.108 -4.606 1.00 0.00 C ATOM 553 CG PRO A 38 0.620 5.564 -3.408 1.00 0.00 C ATOM 554 CD PRO A 38 0.055 4.182 -3.043 1.00 0.00 C ATOM 0 HA PRO A 38 -2.264 5.450 -4.922 1.00 0.00 H new ATOM 0 HB2 PRO A 38 0.452 6.308 -5.456 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.681 7.051 -4.344 1.00 0.00 H new ATOM 0 HG2 PRO A 38 1.675 5.489 -3.670 1.00 0.00 H new ATOM 0 HG3 PRO A 38 0.550 6.242 -2.558 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.820 3.409 -3.116 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.319 4.165 -2.019 1.00 0.00 H new ATOM 562 N HIS A 39 -1.761 5.095 -7.345 1.00 0.00 N ATOM 563 CA HIS A 39 -1.602 4.648 -8.757 1.00 0.00 C ATOM 564 C HIS A 39 -0.816 5.700 -9.541 1.00 0.00 C ATOM 565 O HIS A 39 -1.445 6.512 -10.200 1.00 0.00 O ATOM 566 CB HIS A 39 -2.982 4.462 -9.393 1.00 0.00 C ATOM 567 CG HIS A 39 -3.027 3.143 -10.114 1.00 0.00 C ATOM 568 ND1 HIS A 39 -4.086 2.786 -10.935 1.00 0.00 N ATOM 569 CD2 HIS A 39 -2.153 2.085 -10.147 1.00 0.00 C ATOM 570 CE1 HIS A 39 -3.823 1.560 -11.423 1.00 0.00 C ATOM 571 NE2 HIS A 39 -2.658 1.087 -10.974 1.00 0.00 N ATOM 572 OXT HIS A 39 0.402 5.676 -9.471 1.00 0.00 O ATOM 0 H HIS A 39 -2.453 5.830 -7.198 1.00 0.00 H new ATOM 0 HA HIS A 39 -1.062 3.701 -8.779 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.756 4.496 -8.626 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.187 5.276 -10.088 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -1.216 2.035 -9.612 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -4.475 1.024 -12.096 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -2.230 0.187 -11.191 1.00 0.00 H new