USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 344 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 6 CYS SG : rot 162:sc= -0.304 USER MOD Set 1.2: A 9 CYS SG : rot 95:sc= 1.5 USER MOD Set 1.3: A 39 CYS SG : rot -157:sc= -1.42! USER MOD Set 1.4: A 42 CYS SG : rot -103:sc= -2.15 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -134:sc= -0.529 (180deg=-3.09!) USER MOD Single : A 4 TYR OH : rot 165:sc= -0.51 USER MOD Single : A 7 THR OG1 : rot -149:sc= 1.06 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc=-0.00163 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0776) USER MOD Single : A 28 THR OG1 : rot 98:sc= 1.2 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -121:sc= 0.0478 (180deg=-1.87!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN : amide:sc= 0 K(o=0,f=-0.95) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -7.625 8.655 -1.104 1.00 0.00 N ATOM 2 CA MET A 1 -7.530 8.896 -2.534 1.00 0.00 C ATOM 3 C MET A 1 -6.297 8.210 -3.125 1.00 0.00 C ATOM 4 O MET A 1 -6.399 7.485 -4.114 1.00 0.00 O ATOM 5 CB MET A 1 -7.450 10.402 -2.793 1.00 0.00 C ATOM 6 CG MET A 1 -8.402 10.817 -3.917 1.00 0.00 C ATOM 7 SD MET A 1 -7.884 10.081 -5.458 1.00 0.00 S ATOM 8 CE MET A 1 -6.736 11.326 -6.025 1.00 0.00 C ATOM 0 H1 MET A 1 -8.600 8.388 -0.861 1.00 0.00 H new ATOM 0 H2 MET A 1 -6.979 7.885 -0.838 1.00 0.00 H new ATOM 0 H3 MET A 1 -7.364 9.520 -0.588 1.00 0.00 H new ATOM 0 HA MET A 1 -8.417 8.482 -3.013 1.00 0.00 H new ATOM 0 HB2 MET A 1 -7.699 10.945 -1.881 1.00 0.00 H new ATOM 0 HB3 MET A 1 -6.428 10.675 -3.057 1.00 0.00 H new ATOM 0 HG2 MET A 1 -9.418 10.504 -3.678 1.00 0.00 H new ATOM 0 HG3 MET A 1 -8.417 11.903 -4.010 1.00 0.00 H new ATOM 0 HE1 MET A 1 -6.315 11.023 -6.984 1.00 0.00 H new ATOM 0 HE2 MET A 1 -7.258 12.276 -6.141 1.00 0.00 H new ATOM 0 HE3 MET A 1 -5.933 11.440 -5.296 1.00 0.00 H new ATOM 20 N ASP A 2 -5.159 8.463 -2.495 1.00 0.00 N ATOM 21 CA ASP A 2 -3.908 7.879 -2.947 1.00 0.00 C ATOM 22 C ASP A 2 -3.310 7.032 -1.821 1.00 0.00 C ATOM 23 O ASP A 2 -2.934 5.881 -2.038 1.00 0.00 O ATOM 24 CB ASP A 2 -2.893 8.965 -3.312 1.00 0.00 C ATOM 25 CG ASP A 2 -3.488 10.212 -3.966 1.00 0.00 C ATOM 26 OD1 ASP A 2 -4.146 10.985 -3.170 1.00 0.00 O ATOM 27 OD2 ASP A 2 -3.331 10.436 -5.176 1.00 0.00 O ATOM 0 H ASP A 2 -5.077 9.065 -1.675 1.00 0.00 H new ATOM 0 HA ASP A 2 -4.118 7.271 -3.827 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.363 9.265 -2.408 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.153 8.537 -3.988 1.00 0.00 H new ATOM 32 N ILE A 3 -3.240 7.635 -0.644 1.00 0.00 N ATOM 33 CA ILE A 3 -2.694 6.950 0.516 1.00 0.00 C ATOM 34 C ILE A 3 -3.668 5.858 0.963 1.00 0.00 C ATOM 35 O ILE A 3 -4.885 5.976 0.837 1.00 0.00 O ATOM 36 CB ILE A 3 -2.349 7.955 1.618 1.00 0.00 C ATOM 37 CG1 ILE A 3 -1.298 8.957 1.137 1.00 0.00 C ATOM 38 CG2 ILE A 3 -1.914 7.237 2.897 1.00 0.00 C ATOM 39 CD1 ILE A 3 -1.585 10.357 1.682 1.00 0.00 C ATOM 0 H ILE A 3 -3.552 8.590 -0.468 1.00 0.00 H new ATOM 0 HA ILE A 3 -1.756 6.457 0.261 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.248 8.523 1.857 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -0.308 8.634 1.459 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.287 8.982 0.047 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.674 7.973 3.664 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.723 6.597 3.248 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.034 6.628 2.691 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.823 11.050 1.325 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.565 10.687 1.338 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.572 10.333 2.772 1.00 0.00 H new ATOM 51 N TYR A 4 -3.095 4.775 1.495 1.00 0.00 N ATOM 52 CA TYR A 4 -3.879 3.651 1.965 1.00 0.00 C ATOM 53 C TYR A 4 -3.560 3.375 3.428 1.00 0.00 C ATOM 54 O TYR A 4 -2.385 3.386 3.792 1.00 0.00 O ATOM 55 CB TYR A 4 -3.577 2.427 1.106 1.00 0.00 C ATOM 56 CG TYR A 4 -4.284 2.438 -0.229 1.00 0.00 C ATOM 57 CD1 TYR A 4 -3.829 3.276 -1.255 1.00 0.00 C ATOM 58 CD2 TYR A 4 -5.393 1.612 -0.440 1.00 0.00 C ATOM 59 CE1 TYR A 4 -4.483 3.286 -2.492 1.00 0.00 C ATOM 60 CE2 TYR A 4 -6.048 1.622 -1.678 1.00 0.00 C ATOM 61 CZ TYR A 4 -5.593 2.459 -2.704 1.00 0.00 C ATOM 62 OH TYR A 4 -6.231 2.469 -3.909 1.00 0.00 O ATOM 0 H TYR A 4 -2.088 4.662 1.607 1.00 0.00 H new ATOM 0 HA TYR A 4 -4.941 3.884 1.883 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -2.502 2.367 0.938 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -3.865 1.529 1.653 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -2.973 3.914 -1.091 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -5.744 0.967 0.352 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -4.132 3.932 -3.283 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -6.904 0.984 -1.841 1.00 0.00 H new ATOM 0 HH TYR A 4 -6.815 1.685 -3.977 1.00 0.00 H new ATOM 72 N VAL A 5 -4.591 3.137 4.225 1.00 0.00 N ATOM 73 CA VAL A 5 -4.396 2.862 5.639 1.00 0.00 C ATOM 74 C VAL A 5 -4.763 1.405 5.925 1.00 0.00 C ATOM 75 O VAL A 5 -5.761 0.900 5.413 1.00 0.00 O ATOM 76 CB VAL A 5 -5.198 3.857 6.481 1.00 0.00 C ATOM 77 CG1 VAL A 5 -4.831 3.742 7.962 1.00 0.00 C ATOM 78 CG2 VAL A 5 -4.998 5.288 5.976 1.00 0.00 C ATOM 0 H VAL A 5 -5.564 3.129 3.919 1.00 0.00 H new ATOM 0 HA VAL A 5 -3.349 2.994 5.914 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.254 3.609 6.377 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -5.415 4.460 8.538 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -5.047 2.733 8.313 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.769 3.951 8.091 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.579 5.975 6.591 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -3.942 5.551 6.036 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.331 5.358 4.940 1.00 0.00 H new ATOM 88 N CYS A 6 -3.937 0.770 6.743 1.00 0.00 N ATOM 89 CA CYS A 6 -4.162 -0.620 7.104 1.00 0.00 C ATOM 90 C CYS A 6 -5.300 -0.672 8.125 1.00 0.00 C ATOM 91 O CYS A 6 -5.425 0.215 8.968 1.00 0.00 O ATOM 92 CB CYS A 6 -2.888 -1.279 7.636 1.00 0.00 C ATOM 93 SG CYS A 6 -2.974 -3.101 7.790 1.00 0.00 S ATOM 0 H CYS A 6 -3.111 1.192 7.166 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.444 -1.188 6.217 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.060 -1.023 6.975 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.658 -0.856 8.614 1.00 0.00 H new ATOM 0 HG CYS A 6 -1.771 -3.587 7.872 1.00 0.00 H new ATOM 98 N THR A 7 -6.102 -1.722 8.016 1.00 0.00 N ATOM 99 CA THR A 7 -7.226 -1.902 8.919 1.00 0.00 C ATOM 100 C THR A 7 -6.884 -2.933 9.997 1.00 0.00 C ATOM 101 O THR A 7 -7.745 -3.320 10.785 1.00 0.00 O ATOM 102 CB THR A 7 -8.449 -2.280 8.082 1.00 0.00 C ATOM 103 OG1 THR A 7 -7.925 -3.131 7.066 1.00 0.00 O ATOM 104 CG2 THR A 7 -9.023 -1.089 7.311 1.00 0.00 C ATOM 0 H THR A 7 -5.995 -2.456 7.316 1.00 0.00 H new ATOM 0 HA THR A 7 -7.454 -0.981 9.456 1.00 0.00 H new ATOM 0 HB THR A 7 -9.219 -2.696 8.732 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.453 -3.026 6.247 1.00 0.00 H new ATOM 0 HG21 THR A 7 -9.889 -1.413 6.734 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.325 -0.312 8.013 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.264 -0.693 6.636 1.00 0.00 H new ATOM 112 N VAL A 8 -5.626 -3.348 9.996 1.00 0.00 N ATOM 113 CA VAL A 8 -5.160 -4.326 10.964 1.00 0.00 C ATOM 114 C VAL A 8 -4.436 -3.606 12.103 1.00 0.00 C ATOM 115 O VAL A 8 -4.667 -3.901 13.275 1.00 0.00 O ATOM 116 CB VAL A 8 -4.288 -5.375 10.269 1.00 0.00 C ATOM 117 CG1 VAL A 8 -3.703 -6.359 11.284 1.00 0.00 C ATOM 118 CG2 VAL A 8 -5.075 -6.110 9.183 1.00 0.00 C ATOM 0 H VAL A 8 -4.915 -3.025 9.340 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.002 -4.861 11.402 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.459 -4.857 9.788 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.088 -7.094 10.765 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.091 -5.817 12.005 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.513 -6.868 11.806 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -4.432 -6.849 8.705 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -5.933 -6.611 9.631 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.421 -5.394 8.437 1.00 0.00 H new ATOM 128 N CYS A 9 -3.575 -2.675 11.719 1.00 0.00 N ATOM 129 CA CYS A 9 -2.816 -1.911 12.694 1.00 0.00 C ATOM 130 C CYS A 9 -3.034 -0.423 12.412 1.00 0.00 C ATOM 131 O CYS A 9 -3.670 0.275 13.200 1.00 0.00 O ATOM 132 CB CYS A 9 -1.332 -2.283 12.674 1.00 0.00 C ATOM 133 SG CYS A 9 -0.661 -2.677 11.017 1.00 0.00 S ATOM 0 H CYS A 9 -3.386 -2.433 10.746 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.169 -2.146 13.698 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.759 -1.457 13.095 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.179 -3.143 13.326 1.00 0.00 H new ATOM 0 HG CYS A 9 -0.123 -1.611 10.502 1.00 0.00 H new ATOM 138 N GLY A 10 -2.493 0.020 11.286 1.00 0.00 N ATOM 139 CA GLY A 10 -2.621 1.412 10.891 1.00 0.00 C ATOM 140 C GLY A 10 -1.721 1.727 9.694 1.00 0.00 C ATOM 141 O GLY A 10 -2.165 2.198 8.650 1.00 0.00 O ATOM 0 H GLY A 10 -1.965 -0.561 10.635 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.659 1.628 10.637 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.357 2.057 11.729 1.00 0.00 H new ATOM 145 N TYR A 11 -0.427 1.452 9.874 1.00 0.00 N ATOM 146 CA TYR A 11 0.555 1.695 8.837 1.00 0.00 C ATOM 147 C TYR A 11 0.164 2.928 8.034 1.00 0.00 C ATOM 148 O TYR A 11 -0.413 3.852 8.606 1.00 0.00 O ATOM 149 CB TYR A 11 0.652 0.470 7.933 1.00 0.00 C ATOM 150 CG TYR A 11 1.981 0.345 7.227 1.00 0.00 C ATOM 151 CD1 TYR A 11 3.172 0.507 7.944 1.00 0.00 C ATOM 152 CD2 TYR A 11 2.022 0.066 5.856 1.00 0.00 C ATOM 153 CE1 TYR A 11 4.404 0.390 7.290 1.00 0.00 C ATOM 154 CE2 TYR A 11 3.254 -0.051 5.202 1.00 0.00 C ATOM 155 CZ TYR A 11 4.445 0.112 5.919 1.00 0.00 C ATOM 156 OH TYR A 11 5.646 -0.002 5.282 1.00 0.00 O ATOM 0 H TYR A 11 -0.043 1.060 10.734 1.00 0.00 H new ATOM 0 HA TYR A 11 1.530 1.875 9.289 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.481 -0.426 8.529 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.143 0.514 7.189 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.140 0.722 9.002 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.103 -0.059 5.303 1.00 0.00 H new ATOM 0 HE1 TYR A 11 5.323 0.514 7.843 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.286 -0.267 4.144 1.00 0.00 H new ATOM 0 HH TYR A 11 5.496 -0.198 4.334 1.00 0.00 H new ATOM 166 N GLU A 12 0.479 2.923 6.747 1.00 0.00 N ATOM 167 CA GLU A 12 0.152 4.050 5.891 1.00 0.00 C ATOM 168 C GLU A 12 0.947 3.976 4.587 1.00 0.00 C ATOM 169 O GLU A 12 2.004 4.583 4.431 1.00 0.00 O ATOM 170 CB GLU A 12 0.403 5.376 6.612 1.00 0.00 C ATOM 171 CG GLU A 12 1.699 5.323 7.423 1.00 0.00 C ATOM 172 CD GLU A 12 2.405 6.681 7.418 1.00 0.00 C ATOM 173 OE1 GLU A 12 2.539 7.306 6.356 1.00 0.00 O ATOM 174 OE2 GLU A 12 2.820 7.083 8.571 1.00 0.00 O ATOM 0 H GLU A 12 0.958 2.155 6.276 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.910 4.001 5.648 1.00 0.00 H new ATOM 0 HB2 GLU A 12 0.459 6.185 5.884 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -0.435 5.599 7.273 1.00 0.00 H new ATOM 0 HG2 GLU A 12 1.478 5.028 8.449 1.00 0.00 H new ATOM 0 HG3 GLU A 12 2.361 4.563 7.008 1.00 0.00 H new ATOM 181 N TYR A 13 0.407 3.206 3.640 1.00 0.00 N ATOM 182 CA TYR A 13 1.039 3.030 2.348 1.00 0.00 C ATOM 183 C TYR A 13 0.859 4.287 1.509 1.00 0.00 C ATOM 184 O TYR A 13 -0.281 4.657 1.230 1.00 0.00 O ATOM 185 CB TYR A 13 0.429 1.819 1.646 1.00 0.00 C ATOM 186 CG TYR A 13 1.045 1.530 0.298 1.00 0.00 C ATOM 187 CD1 TYR A 13 2.362 1.061 0.216 1.00 0.00 C ATOM 188 CD2 TYR A 13 0.300 1.731 -0.870 1.00 0.00 C ATOM 189 CE1 TYR A 13 2.933 0.793 -1.033 1.00 0.00 C ATOM 190 CE2 TYR A 13 0.872 1.462 -2.120 1.00 0.00 C ATOM 191 CZ TYR A 13 2.188 0.993 -2.201 1.00 0.00 C ATOM 192 OH TYR A 13 2.745 0.731 -3.419 1.00 0.00 O ATOM 0 H TYR A 13 -0.469 2.696 3.752 1.00 0.00 H new ATOM 0 HA TYR A 13 2.107 2.857 2.482 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.544 0.943 2.284 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.641 1.983 1.520 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.937 0.906 1.117 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.715 2.093 -0.807 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.949 0.432 -1.096 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.297 1.617 -3.021 1.00 0.00 H new ATOM 0 HH TYR A 13 2.093 0.922 -4.125 1.00 0.00 H new ATOM 202 N ASP A 14 1.964 4.910 1.128 1.00 0.00 N ATOM 203 CA ASP A 14 1.903 6.119 0.325 1.00 0.00 C ATOM 204 C ASP A 14 2.428 5.819 -1.081 1.00 0.00 C ATOM 205 O ASP A 14 3.626 5.674 -1.313 1.00 0.00 O ATOM 206 CB ASP A 14 2.772 7.225 0.927 1.00 0.00 C ATOM 207 CG ASP A 14 2.422 8.643 0.472 1.00 0.00 C ATOM 208 OD1 ASP A 14 1.398 8.866 -0.192 1.00 0.00 O ATOM 209 OD2 ASP A 14 3.262 9.554 0.830 1.00 0.00 O ATOM 0 H ASP A 14 2.907 4.600 1.361 1.00 0.00 H new ATOM 0 HA ASP A 14 0.865 6.452 0.295 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.692 7.178 2.013 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.814 7.026 0.675 1.00 0.00 H new ATOM 214 N PRO A 15 1.489 5.727 -2.026 1.00 0.00 N ATOM 215 CA PRO A 15 1.759 5.453 -3.420 1.00 0.00 C ATOM 216 C PRO A 15 2.829 6.408 -3.931 1.00 0.00 C ATOM 217 O PRO A 15 3.455 6.110 -4.947 1.00 0.00 O ATOM 218 CB PRO A 15 0.429 5.691 -4.131 1.00 0.00 C ATOM 219 CG PRO A 15 -0.605 5.355 -3.046 1.00 0.00 C ATOM 220 CD PRO A 15 0.071 5.892 -1.787 1.00 0.00 C ATOM 0 HA PRO A 15 2.128 4.441 -3.589 1.00 0.00 H new ATOM 0 HB2 PRO A 15 0.333 6.721 -4.475 1.00 0.00 H new ATOM 0 HB3 PRO A 15 0.319 5.051 -5.006 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -1.564 5.839 -3.232 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.796 4.284 -2.982 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.182 6.939 -1.619 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.247 5.341 -0.902 1.00 0.00 H new ATOM 228 N ALA A 16 3.017 7.518 -3.232 1.00 0.00 N ATOM 229 CA ALA A 16 4.012 8.496 -3.635 1.00 0.00 C ATOM 230 C ALA A 16 5.406 7.976 -3.276 1.00 0.00 C ATOM 231 O ALA A 16 6.402 8.412 -3.852 1.00 0.00 O ATOM 232 CB ALA A 16 3.704 9.841 -2.973 1.00 0.00 C ATOM 0 H ALA A 16 2.497 7.761 -2.389 1.00 0.00 H new ATOM 0 HA ALA A 16 3.984 8.649 -4.714 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.451 10.575 -3.276 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.715 10.181 -3.282 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.726 9.727 -1.889 1.00 0.00 H new ATOM 238 N LYS A 17 5.432 7.053 -2.327 1.00 0.00 N ATOM 239 CA LYS A 17 6.687 6.469 -1.884 1.00 0.00 C ATOM 240 C LYS A 17 6.856 5.089 -2.523 1.00 0.00 C ATOM 241 O LYS A 17 7.938 4.750 -2.999 1.00 0.00 O ATOM 242 CB LYS A 17 6.761 6.452 -0.356 1.00 0.00 C ATOM 243 CG LYS A 17 8.098 7.013 0.134 1.00 0.00 C ATOM 244 CD LYS A 17 7.956 8.476 0.559 1.00 0.00 C ATOM 245 CE LYS A 17 8.247 9.417 -0.612 1.00 0.00 C ATOM 246 NZ LYS A 17 9.486 10.187 -0.363 1.00 0.00 N ATOM 0 H LYS A 17 4.604 6.694 -1.852 1.00 0.00 H new ATOM 0 HA LYS A 17 7.528 7.079 -2.214 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.942 7.040 0.058 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.636 5.432 0.007 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.459 6.420 0.974 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.843 6.931 -0.658 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.947 8.654 0.931 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.641 8.688 1.380 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.348 8.841 -1.532 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.410 10.100 -0.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.669 10.820 -1.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.376 10.751 0.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 10.285 9.531 -0.250 1.00 0.00 H new ATOM 257 N GLY A 18 5.770 4.331 -2.514 1.00 0.00 N ATOM 258 CA GLY A 18 5.784 2.996 -3.087 1.00 0.00 C ATOM 259 C GLY A 18 6.087 1.944 -2.018 1.00 0.00 C ATOM 260 O GLY A 18 5.628 2.058 -0.882 1.00 0.00 O ATOM 0 H GLY A 18 4.874 4.616 -2.119 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.819 2.784 -3.548 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.533 2.943 -3.877 1.00 0.00 H new ATOM 264 N ASP A 19 6.856 0.943 -2.419 1.00 0.00 N ATOM 265 CA ASP A 19 7.226 -0.129 -1.510 1.00 0.00 C ATOM 266 C ASP A 19 8.639 -0.610 -1.843 1.00 0.00 C ATOM 267 O ASP A 19 8.846 -1.544 -2.614 1.00 0.00 O ATOM 268 CB ASP A 19 6.276 -1.320 -1.648 1.00 0.00 C ATOM 269 CG ASP A 19 5.313 -1.519 -0.476 1.00 0.00 C ATOM 270 OD1 ASP A 19 5.857 -1.463 0.692 1.00 0.00 O ATOM 271 OD2 ASP A 19 4.104 -1.716 -0.669 1.00 0.00 O ATOM 0 H ASP A 19 7.234 0.851 -3.362 1.00 0.00 H new ATOM 0 HA ASP A 19 7.173 0.259 -0.493 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.693 -1.196 -2.561 1.00 0.00 H new ATOM 0 HB3 ASP A 19 6.869 -2.226 -1.769 1.00 0.00 H new ATOM 276 N PRO A 20 9.621 0.059 -1.234 1.00 0.00 N ATOM 277 CA PRO A 20 11.030 -0.227 -1.402 1.00 0.00 C ATOM 278 C PRO A 20 11.354 -1.576 -0.777 1.00 0.00 C ATOM 279 O PRO A 20 10.624 -2.009 0.113 1.00 0.00 O ATOM 280 CB PRO A 20 11.749 0.904 -0.670 1.00 0.00 C ATOM 281 CG PRO A 20 10.682 2.007 -0.429 1.00 0.00 C ATOM 282 CD PRO A 20 9.414 1.163 -0.322 1.00 0.00 C ATOM 0 HA PRO A 20 11.331 -0.281 -2.448 1.00 0.00 H new ATOM 0 HB2 PRO A 20 12.167 0.554 0.274 1.00 0.00 H new ATOM 0 HB3 PRO A 20 12.579 1.287 -1.264 1.00 0.00 H new ATOM 0 HG2 PRO A 20 10.876 2.578 0.479 1.00 0.00 H new ATOM 0 HG3 PRO A 20 10.634 2.722 -1.251 1.00 0.00 H new ATOM 0 HD2 PRO A 20 9.260 0.809 0.697 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.531 1.741 -0.596 1.00 0.00 H new ATOM 290 N ASP A 21 12.422 -2.206 -1.245 1.00 0.00 N ATOM 291 CA ASP A 21 12.818 -3.500 -0.717 1.00 0.00 C ATOM 292 C ASP A 21 11.587 -4.402 -0.613 1.00 0.00 C ATOM 293 O ASP A 21 11.069 -4.628 0.479 1.00 0.00 O ATOM 294 CB ASP A 21 13.423 -3.364 0.681 1.00 0.00 C ATOM 295 CG ASP A 21 13.973 -4.661 1.278 1.00 0.00 C ATOM 296 OD1 ASP A 21 15.079 -5.074 0.759 1.00 0.00 O ATOM 297 OD2 ASP A 21 13.374 -5.247 2.192 1.00 0.00 O ATOM 0 H ASP A 21 13.025 -1.844 -1.984 1.00 0.00 H new ATOM 0 HA ASP A 21 13.561 -3.925 -1.391 1.00 0.00 H new ATOM 0 HB2 ASP A 21 14.228 -2.630 0.642 1.00 0.00 H new ATOM 0 HB3 ASP A 21 12.662 -2.967 1.353 1.00 0.00 H new ATOM 302 N SER A 22 11.154 -4.894 -1.765 1.00 0.00 N ATOM 303 CA SER A 22 9.993 -5.766 -1.817 1.00 0.00 C ATOM 304 C SER A 22 9.647 -6.090 -3.272 1.00 0.00 C ATOM 305 O SER A 22 9.206 -7.197 -3.577 1.00 0.00 O ATOM 306 CB SER A 22 8.792 -5.128 -1.116 1.00 0.00 C ATOM 307 OG SER A 22 8.096 -6.060 -0.294 1.00 0.00 O ATOM 0 H SER A 22 11.586 -4.705 -2.669 1.00 0.00 H new ATOM 0 HA SER A 22 10.236 -6.690 -1.293 1.00 0.00 H new ATOM 0 HB2 SER A 22 9.131 -4.290 -0.507 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.109 -4.723 -1.863 1.00 0.00 H new ATOM 0 HG SER A 22 7.338 -5.613 0.137 1.00 0.00 H new ATOM 313 N GLY A 23 9.861 -5.105 -4.131 1.00 0.00 N ATOM 314 CA GLY A 23 9.577 -5.272 -5.547 1.00 0.00 C ATOM 315 C GLY A 23 8.561 -4.234 -6.029 1.00 0.00 C ATOM 316 O GLY A 23 7.700 -4.539 -6.852 1.00 0.00 O ATOM 0 H GLY A 23 10.228 -4.188 -3.875 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.499 -5.177 -6.120 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.191 -6.275 -5.728 1.00 0.00 H new ATOM 320 N ILE A 24 8.695 -3.029 -5.494 1.00 0.00 N ATOM 321 CA ILE A 24 7.799 -1.945 -5.859 1.00 0.00 C ATOM 322 C ILE A 24 8.616 -0.674 -6.100 1.00 0.00 C ATOM 323 O ILE A 24 9.554 -0.385 -5.360 1.00 0.00 O ATOM 324 CB ILE A 24 6.701 -1.780 -4.806 1.00 0.00 C ATOM 325 CG1 ILE A 24 6.206 -3.140 -4.312 1.00 0.00 C ATOM 326 CG2 ILE A 24 5.558 -0.912 -5.337 1.00 0.00 C ATOM 327 CD1 ILE A 24 5.331 -3.821 -5.366 1.00 0.00 C ATOM 0 H ILE A 24 9.410 -2.780 -4.811 1.00 0.00 H new ATOM 0 HA ILE A 24 7.283 -2.174 -6.791 1.00 0.00 H new ATOM 0 HB ILE A 24 7.127 -1.261 -3.947 1.00 0.00 H new ATOM 0 HG12 ILE A 24 7.058 -3.777 -4.075 1.00 0.00 H new ATOM 0 HG13 ILE A 24 5.638 -3.011 -3.391 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.791 -0.811 -4.569 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.941 0.074 -5.599 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.126 -1.380 -6.221 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.992 -4.786 -4.989 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.467 -3.193 -5.583 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.909 -3.970 -6.278 1.00 0.00 H new ATOM 339 N LYS A 25 8.229 0.051 -7.140 1.00 0.00 N ATOM 340 CA LYS A 25 8.913 1.284 -7.488 1.00 0.00 C ATOM 341 C LYS A 25 8.149 2.471 -6.897 1.00 0.00 C ATOM 342 O LYS A 25 7.086 2.329 -6.297 1.00 0.00 O ATOM 343 CB LYS A 25 9.116 1.375 -9.002 1.00 0.00 C ATOM 344 CG LYS A 25 10.600 1.288 -9.363 1.00 0.00 C ATOM 345 CD LYS A 25 10.805 0.488 -10.650 1.00 0.00 C ATOM 346 CE LYS A 25 12.233 0.650 -11.175 1.00 0.00 C ATOM 347 NZ LYS A 25 12.404 1.974 -11.813 1.00 0.00 N ATOM 0 H LYS A 25 7.450 -0.192 -7.752 1.00 0.00 H new ATOM 0 HA LYS A 25 9.913 1.301 -7.054 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.571 0.570 -9.495 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.703 2.313 -9.372 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.008 2.291 -9.486 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.149 0.818 -8.547 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.600 -0.566 -10.464 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.095 0.822 -11.407 1.00 0.00 H new ATOM 0 HE2 LYS A 25 12.943 0.541 -10.355 1.00 0.00 H new ATOM 0 HE3 LYS A 25 12.454 -0.138 -11.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 13.301 1.993 -12.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.615 2.148 -12.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.416 2.713 -11.081 1.00 0.00 H new ATOM 358 N PRO A 26 8.724 3.662 -7.085 1.00 0.00 N ATOM 359 CA PRO A 26 8.175 4.915 -6.613 1.00 0.00 C ATOM 360 C PRO A 26 6.986 5.310 -7.478 1.00 0.00 C ATOM 361 O PRO A 26 7.057 5.147 -8.695 1.00 0.00 O ATOM 362 CB PRO A 26 9.316 5.920 -6.759 1.00 0.00 C ATOM 363 CG PRO A 26 10.612 5.076 -7.111 1.00 0.00 C ATOM 364 CD PRO A 26 9.973 3.864 -7.786 1.00 0.00 C ATOM 0 HA PRO A 26 7.816 4.861 -5.585 1.00 0.00 H new ATOM 0 HB2 PRO A 26 9.098 6.644 -7.545 1.00 0.00 H new ATOM 0 HB3 PRO A 26 9.458 6.484 -5.837 1.00 0.00 H new ATOM 0 HG2 PRO A 26 11.289 5.612 -7.775 1.00 0.00 H new ATOM 0 HG3 PRO A 26 11.184 4.804 -6.224 1.00 0.00 H new ATOM 0 HD2 PRO A 26 9.805 4.046 -8.848 1.00 0.00 H new ATOM 0 HD3 PRO A 26 10.615 2.986 -7.711 1.00 0.00 H new ATOM 372 N GLY A 27 5.934 5.810 -6.847 1.00 0.00 N ATOM 373 CA GLY A 27 4.747 6.216 -7.580 1.00 0.00 C ATOM 374 C GLY A 27 3.982 4.999 -8.104 1.00 0.00 C ATOM 375 O GLY A 27 3.589 4.963 -9.269 1.00 0.00 O ATOM 0 H GLY A 27 5.879 5.943 -5.837 1.00 0.00 H new ATOM 0 HA2 GLY A 27 4.099 6.806 -6.932 1.00 0.00 H new ATOM 0 HA3 GLY A 27 5.032 6.857 -8.414 1.00 0.00 H new ATOM 379 N THR A 28 3.796 4.031 -7.219 1.00 0.00 N ATOM 380 CA THR A 28 3.086 2.815 -7.578 1.00 0.00 C ATOM 381 C THR A 28 1.676 2.826 -6.985 1.00 0.00 C ATOM 382 O THR A 28 1.511 2.900 -5.768 1.00 0.00 O ATOM 383 CB THR A 28 3.929 1.623 -7.120 1.00 0.00 C ATOM 384 OG1 THR A 28 5.137 1.744 -7.865 1.00 0.00 O ATOM 385 CG2 THR A 28 3.344 0.283 -7.574 1.00 0.00 C ATOM 0 H THR A 28 4.125 4.064 -6.254 1.00 0.00 H new ATOM 0 HA THR A 28 2.950 2.740 -8.657 1.00 0.00 H new ATOM 0 HB THR A 28 4.012 1.634 -6.033 1.00 0.00 H new ATOM 0 HG1 THR A 28 5.819 2.181 -7.313 1.00 0.00 H new ATOM 0 HG21 THR A 28 3.980 -0.529 -7.223 1.00 0.00 H new ATOM 0 HG22 THR A 28 2.343 0.164 -7.160 1.00 0.00 H new ATOM 0 HG23 THR A 28 3.292 0.259 -8.662 1.00 0.00 H new ATOM 393 N LYS A 29 0.695 2.751 -7.872 1.00 0.00 N ATOM 394 CA LYS A 29 -0.696 2.751 -7.452 1.00 0.00 C ATOM 395 C LYS A 29 -0.993 1.461 -6.685 1.00 0.00 C ATOM 396 O LYS A 29 -0.378 0.427 -6.941 1.00 0.00 O ATOM 397 CB LYS A 29 -1.618 2.979 -8.651 1.00 0.00 C ATOM 398 CG LYS A 29 -1.554 4.433 -9.124 1.00 0.00 C ATOM 399 CD LYS A 29 -1.530 4.513 -10.651 1.00 0.00 C ATOM 400 CE LYS A 29 -2.887 4.959 -11.199 1.00 0.00 C ATOM 401 NZ LYS A 29 -2.717 5.684 -12.478 1.00 0.00 N ATOM 0 H LYS A 29 0.836 2.690 -8.880 1.00 0.00 H new ATOM 0 HA LYS A 29 -0.887 3.579 -6.770 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -1.331 2.315 -9.466 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -2.643 2.726 -8.379 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.415 4.982 -8.741 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -0.664 4.912 -8.717 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -0.757 5.213 -10.970 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -1.269 3.539 -11.066 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -3.528 4.091 -11.349 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.385 5.602 -10.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -3.648 5.979 -12.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -2.122 6.523 -12.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -2.261 5.059 -13.173 1.00 0.00 H new ATOM 412 N PHE A 30 -1.935 1.564 -5.759 1.00 0.00 N ATOM 413 CA PHE A 30 -2.321 0.418 -4.953 1.00 0.00 C ATOM 414 C PHE A 30 -3.122 -0.590 -5.780 1.00 0.00 C ATOM 415 O PHE A 30 -3.487 -1.654 -5.285 1.00 0.00 O ATOM 416 CB PHE A 30 -3.204 0.945 -3.820 1.00 0.00 C ATOM 417 CG PHE A 30 -3.649 -0.130 -2.827 1.00 0.00 C ATOM 418 CD1 PHE A 30 -4.782 -0.845 -3.061 1.00 0.00 C ATOM 419 CD2 PHE A 30 -2.912 -0.371 -1.709 1.00 0.00 C ATOM 420 CE1 PHE A 30 -5.196 -1.842 -2.139 1.00 0.00 C ATOM 421 CE2 PHE A 30 -3.326 -1.368 -0.788 1.00 0.00 C ATOM 422 CZ PHE A 30 -4.459 -2.083 -1.022 1.00 0.00 C ATOM 0 H PHE A 30 -2.442 2.424 -5.549 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.432 -0.087 -4.575 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.661 1.721 -3.281 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.088 1.416 -4.251 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.367 -0.654 -3.949 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -2.012 0.196 -1.523 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -6.096 -2.409 -2.325 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -2.741 -1.559 0.099 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.773 -2.842 -0.321 1.00 0.00 H new ATOM 432 N GLU A 31 -3.371 -0.218 -7.028 1.00 0.00 N ATOM 433 CA GLU A 31 -4.122 -1.076 -7.928 1.00 0.00 C ATOM 434 C GLU A 31 -3.167 -1.924 -8.772 1.00 0.00 C ATOM 435 O GLU A 31 -3.568 -2.943 -9.332 1.00 0.00 O ATOM 436 CB GLU A 31 -5.056 -0.254 -8.818 1.00 0.00 C ATOM 437 CG GLU A 31 -6.490 -0.287 -8.286 1.00 0.00 C ATOM 438 CD GLU A 31 -7.487 0.122 -9.373 1.00 0.00 C ATOM 439 OE1 GLU A 31 -7.657 -0.604 -10.363 1.00 0.00 O ATOM 440 OE2 GLU A 31 -8.098 1.238 -9.160 1.00 0.00 O ATOM 0 H GLU A 31 -3.066 0.666 -7.436 1.00 0.00 H new ATOM 0 HA GLU A 31 -4.740 -1.745 -7.329 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -4.705 0.777 -8.865 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -5.033 -0.645 -9.835 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.726 -1.289 -7.929 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -6.581 0.385 -7.433 1.00 0.00 H new ATOM 447 N ASP A 32 -1.923 -1.472 -8.835 1.00 0.00 N ATOM 448 CA ASP A 32 -0.909 -2.177 -9.600 1.00 0.00 C ATOM 449 C ASP A 32 -0.143 -3.123 -8.673 1.00 0.00 C ATOM 450 O ASP A 32 0.858 -3.715 -9.074 1.00 0.00 O ATOM 451 CB ASP A 32 0.096 -1.200 -10.214 1.00 0.00 C ATOM 452 CG ASP A 32 -0.494 -0.217 -11.227 1.00 0.00 C ATOM 453 OD1 ASP A 32 -1.581 0.367 -10.851 1.00 0.00 O ATOM 454 OD2 ASP A 32 0.057 -0.020 -12.320 1.00 0.00 O ATOM 0 H ASP A 32 -1.595 -0.626 -8.369 1.00 0.00 H new ATOM 0 HA ASP A 32 -1.409 -2.728 -10.397 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.565 -0.632 -9.411 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.884 -1.772 -10.703 1.00 0.00 H new ATOM 459 N LEU A 33 -0.643 -3.237 -7.451 1.00 0.00 N ATOM 460 CA LEU A 33 -0.018 -4.101 -6.465 1.00 0.00 C ATOM 461 C LEU A 33 -0.146 -5.558 -6.915 1.00 0.00 C ATOM 462 O LEU A 33 -1.133 -5.969 -7.520 1.00 0.00 O ATOM 463 CB LEU A 33 -0.598 -3.833 -5.074 1.00 0.00 C ATOM 464 CG LEU A 33 -0.240 -2.485 -4.447 1.00 0.00 C ATOM 465 CD1 LEU A 33 -1.162 -2.167 -3.268 1.00 0.00 C ATOM 466 CD2 LEU A 33 1.237 -2.440 -4.048 1.00 0.00 C ATOM 0 H LEU A 33 -1.474 -2.745 -7.122 1.00 0.00 H new ATOM 0 HA LEU A 33 1.047 -3.884 -6.388 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.684 -3.906 -5.135 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.262 -4.624 -4.403 1.00 0.00 H new ATOM 0 HG LEU A 33 -0.395 -1.708 -5.196 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.886 -1.203 -2.840 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.195 -2.128 -3.614 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -1.063 -2.943 -2.509 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.465 -1.471 -3.605 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.442 -3.228 -3.323 1.00 0.00 H new ATOM 0 HD23 LEU A 33 1.857 -2.590 -4.932 1.00 0.00 H new ATOM 478 N PRO A 34 0.889 -6.339 -6.599 1.00 0.00 N ATOM 479 CA PRO A 34 0.978 -7.746 -6.925 1.00 0.00 C ATOM 480 C PRO A 34 -0.189 -8.491 -6.293 1.00 0.00 C ATOM 481 O PRO A 34 -0.419 -9.646 -6.649 1.00 0.00 O ATOM 482 CB PRO A 34 2.307 -8.203 -6.327 1.00 0.00 C ATOM 483 CG PRO A 34 2.697 -7.160 -5.325 1.00 0.00 C ATOM 484 CD PRO A 34 2.066 -5.888 -5.888 1.00 0.00 C ATOM 0 HA PRO A 34 0.934 -7.937 -7.997 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.205 -9.179 -5.853 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.068 -8.303 -7.101 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.316 -7.393 -4.331 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.780 -7.069 -5.238 1.00 0.00 H new ATOM 0 HD2 PRO A 34 1.804 -5.191 -5.092 1.00 0.00 H new ATOM 0 HD3 PRO A 34 2.754 -5.367 -6.554 1.00 0.00 H new ATOM 492 N ASP A 35 -0.892 -7.832 -5.384 1.00 0.00 N ATOM 493 CA ASP A 35 -2.026 -8.452 -4.720 1.00 0.00 C ATOM 494 C ASP A 35 -1.527 -9.265 -3.523 1.00 0.00 C ATOM 495 O ASP A 35 -2.040 -9.122 -2.414 1.00 0.00 O ATOM 496 CB ASP A 35 -2.763 -9.404 -5.663 1.00 0.00 C ATOM 497 CG ASP A 35 -4.240 -9.629 -5.331 1.00 0.00 C ATOM 498 OD1 ASP A 35 -4.731 -9.193 -4.279 1.00 0.00 O ATOM 499 OD2 ASP A 35 -4.904 -10.291 -6.216 1.00 0.00 O ATOM 0 H ASP A 35 -0.698 -6.874 -5.091 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.706 -7.661 -4.403 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -2.690 -9.014 -6.678 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.253 -10.367 -5.654 1.00 0.00 H new ATOM 504 N ASP A 36 -0.534 -10.101 -3.788 1.00 0.00 N ATOM 505 CA ASP A 36 0.040 -10.936 -2.747 1.00 0.00 C ATOM 506 C ASP A 36 0.700 -10.047 -1.691 1.00 0.00 C ATOM 507 O ASP A 36 1.050 -10.517 -0.610 1.00 0.00 O ATOM 508 CB ASP A 36 1.110 -11.869 -3.316 1.00 0.00 C ATOM 509 CG ASP A 36 2.141 -11.193 -4.223 1.00 0.00 C ATOM 510 OD1 ASP A 36 2.843 -10.260 -3.806 1.00 0.00 O ATOM 511 OD2 ASP A 36 2.210 -11.670 -5.419 1.00 0.00 O ATOM 0 H ASP A 36 -0.112 -10.218 -4.709 1.00 0.00 H new ATOM 0 HA ASP A 36 -0.763 -11.531 -2.312 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.634 -12.345 -2.487 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.617 -12.662 -3.879 1.00 0.00 H new ATOM 516 N TRP A 37 0.851 -8.778 -2.042 1.00 0.00 N ATOM 517 CA TRP A 37 1.463 -7.820 -1.139 1.00 0.00 C ATOM 518 C TRP A 37 0.675 -7.836 0.173 1.00 0.00 C ATOM 519 O TRP A 37 -0.508 -8.173 0.186 1.00 0.00 O ATOM 520 CB TRP A 37 1.532 -6.431 -1.778 1.00 0.00 C ATOM 521 CG TRP A 37 2.201 -5.373 -0.897 1.00 0.00 C ATOM 522 CD1 TRP A 37 3.504 -5.077 -0.809 1.00 0.00 C ATOM 523 CD2 TRP A 37 1.540 -4.479 0.023 1.00 0.00 C ATOM 524 NE1 TRP A 37 3.732 -4.060 0.096 1.00 0.00 N ATOM 525 CE2 TRP A 37 2.500 -3.685 0.618 1.00 0.00 C ATOM 526 CE3 TRP A 37 0.178 -4.345 0.342 1.00 0.00 C ATOM 527 CZ2 TRP A 37 2.200 -2.702 1.569 1.00 0.00 C ATOM 528 CZ3 TRP A 37 -0.106 -3.358 1.294 1.00 0.00 C ATOM 529 CH2 TRP A 37 0.849 -2.551 1.903 1.00 0.00 C ATOM 0 H TRP A 37 0.560 -8.392 -2.940 1.00 0.00 H new ATOM 0 HA TRP A 37 2.496 -8.095 -0.928 1.00 0.00 H new ATOM 0 HB2 TRP A 37 2.077 -6.502 -2.720 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.521 -6.102 -2.019 1.00 0.00 H new ATOM 0 HD1 TRP A 37 4.279 -5.572 -1.375 1.00 0.00 H new ATOM 0 HE1 TRP A 37 4.638 -3.658 0.337 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -0.589 -4.955 -0.111 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 2.969 -2.093 2.020 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -1.139 -3.213 1.575 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.550 -1.811 2.630 1.00 0.00 H new ATOM 540 N ALA A 38 1.362 -7.467 1.244 1.00 0.00 N ATOM 541 CA ALA A 38 0.741 -7.435 2.557 1.00 0.00 C ATOM 542 C ALA A 38 1.458 -6.403 3.430 1.00 0.00 C ATOM 543 O ALA A 38 2.617 -6.072 3.181 1.00 0.00 O ATOM 544 CB ALA A 38 0.769 -8.837 3.169 1.00 0.00 C ATOM 0 H ALA A 38 2.343 -7.188 1.229 1.00 0.00 H new ATOM 0 HA ALA A 38 -0.304 -7.133 2.481 1.00 0.00 H new ATOM 0 HB1 ALA A 38 0.303 -8.813 4.154 1.00 0.00 H new ATOM 0 HB2 ALA A 38 0.222 -9.526 2.525 1.00 0.00 H new ATOM 0 HB3 ALA A 38 1.802 -9.172 3.264 1.00 0.00 H new ATOM 550 N CYS A 39 0.740 -5.924 4.435 1.00 0.00 N ATOM 551 CA CYS A 39 1.293 -4.937 5.347 1.00 0.00 C ATOM 552 C CYS A 39 2.558 -5.522 5.978 1.00 0.00 C ATOM 553 O CYS A 39 2.518 -6.457 6.774 1.00 0.00 O ATOM 554 CB CYS A 39 0.273 -4.509 6.404 1.00 0.00 C ATOM 555 SG CYS A 39 0.843 -3.182 7.527 1.00 0.00 S ATOM 0 H CYS A 39 -0.220 -6.201 4.638 1.00 0.00 H new ATOM 0 HA CYS A 39 1.548 -4.032 4.796 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.633 -4.174 5.899 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.002 -5.380 7.001 1.00 0.00 H new ATOM 0 HG CYS A 39 0.155 -3.221 8.629 1.00 0.00 H new ATOM 560 N PRO A 40 3.699 -4.941 5.598 1.00 0.00 N ATOM 561 CA PRO A 40 5.010 -5.331 6.070 1.00 0.00 C ATOM 562 C PRO A 40 5.045 -5.268 7.590 1.00 0.00 C ATOM 563 O PRO A 40 6.000 -5.767 8.183 1.00 0.00 O ATOM 564 CB PRO A 40 5.966 -4.310 5.457 1.00 0.00 C ATOM 565 CG PRO A 40 5.260 -3.752 4.289 1.00 0.00 C ATOM 566 CD PRO A 40 3.782 -3.839 4.663 1.00 0.00 C ATOM 0 HA PRO A 40 5.277 -6.349 5.788 1.00 0.00 H new ATOM 0 HB2 PRO A 40 6.215 -3.528 6.174 1.00 0.00 H new ATOM 0 HB3 PRO A 40 6.903 -4.781 5.160 1.00 0.00 H new ATOM 0 HG2 PRO A 40 5.562 -2.722 4.097 1.00 0.00 H new ATOM 0 HG3 PRO A 40 5.476 -4.321 3.385 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.433 -2.910 5.115 1.00 0.00 H new ATOM 0 HD3 PRO A 40 3.162 -4.018 3.785 1.00 0.00 H new ATOM 574 N VAL A 41 4.024 -4.667 8.183 1.00 0.00 N ATOM 575 CA VAL A 41 3.962 -4.551 9.630 1.00 0.00 C ATOM 576 C VAL A 41 3.375 -5.837 10.215 1.00 0.00 C ATOM 577 O VAL A 41 4.086 -6.615 10.850 1.00 0.00 O ATOM 578 CB VAL A 41 3.171 -3.301 10.022 1.00 0.00 C ATOM 579 CG1 VAL A 41 3.149 -3.120 11.541 1.00 0.00 C ATOM 580 CG2 VAL A 41 3.732 -2.058 9.329 1.00 0.00 C ATOM 0 H VAL A 41 3.233 -4.255 7.688 1.00 0.00 H new ATOM 0 HA VAL A 41 4.962 -4.430 10.047 1.00 0.00 H new ATOM 0 HB VAL A 41 2.143 -3.436 9.686 1.00 0.00 H new ATOM 0 HG11 VAL A 41 2.581 -2.225 11.793 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.681 -3.989 12.004 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.169 -3.017 11.910 1.00 0.00 H new ATOM 0 HG21 VAL A 41 3.152 -1.184 9.625 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.773 -1.918 9.620 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.671 -2.185 8.248 1.00 0.00 H new ATOM 590 N CYS A 42 2.084 -6.022 9.981 1.00 0.00 N ATOM 591 CA CYS A 42 1.394 -7.200 10.476 1.00 0.00 C ATOM 592 C CYS A 42 1.391 -8.256 9.369 1.00 0.00 C ATOM 593 O CYS A 42 1.676 -9.426 9.622 1.00 0.00 O ATOM 594 CB CYS A 42 -0.021 -6.868 10.953 1.00 0.00 C ATOM 595 SG CYS A 42 -1.011 -5.870 9.781 1.00 0.00 S ATOM 0 H CYS A 42 1.498 -5.375 9.454 1.00 0.00 H new ATOM 0 HA CYS A 42 1.918 -7.592 11.348 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.550 -7.800 11.152 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.046 -6.331 11.899 1.00 0.00 H new ATOM 0 HG CYS A 42 -1.055 -4.637 10.191 1.00 0.00 H new ATOM 600 N GLY A 43 1.065 -7.806 8.167 1.00 0.00 N ATOM 601 CA GLY A 43 1.021 -8.697 7.020 1.00 0.00 C ATOM 602 C GLY A 43 -0.412 -9.153 6.735 1.00 0.00 C ATOM 603 O GLY A 43 -0.664 -10.343 6.556 1.00 0.00 O ATOM 0 H GLY A 43 0.829 -6.835 7.962 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.426 -8.189 6.145 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.653 -9.566 7.205 1.00 0.00 H new ATOM 607 N ALA A 44 -1.312 -8.181 6.701 1.00 0.00 N ATOM 608 CA ALA A 44 -2.712 -8.467 6.440 1.00 0.00 C ATOM 609 C ALA A 44 -2.949 -8.500 4.929 1.00 0.00 C ATOM 610 O ALA A 44 -2.186 -7.911 4.164 1.00 0.00 O ATOM 611 CB ALA A 44 -3.586 -7.427 7.144 1.00 0.00 C ATOM 0 H ALA A 44 -1.099 -7.195 6.850 1.00 0.00 H new ATOM 0 HA ALA A 44 -2.984 -9.445 6.838 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -4.636 -7.642 6.948 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -3.402 -7.464 8.218 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -3.343 -6.433 6.768 1.00 0.00 H new ATOM 617 N SER A 45 -4.009 -9.194 4.543 1.00 0.00 N ATOM 618 CA SER A 45 -4.356 -9.311 3.137 1.00 0.00 C ATOM 619 C SER A 45 -4.451 -7.922 2.503 1.00 0.00 C ATOM 620 O SER A 45 -5.037 -7.010 3.085 1.00 0.00 O ATOM 621 CB SER A 45 -5.673 -10.069 2.955 1.00 0.00 C ATOM 622 OG SER A 45 -6.805 -9.234 3.188 1.00 0.00 O ATOM 0 H SER A 45 -4.639 -9.681 5.180 1.00 0.00 H new ATOM 0 HA SER A 45 -3.570 -9.878 2.638 1.00 0.00 H new ATOM 0 HB2 SER A 45 -5.722 -10.473 1.944 1.00 0.00 H new ATOM 0 HB3 SER A 45 -5.701 -10.917 3.639 1.00 0.00 H new ATOM 0 HG SER A 45 -7.626 -9.753 3.060 1.00 0.00 H new ATOM 628 N LYS A 46 -3.867 -7.805 1.320 1.00 0.00 N ATOM 629 CA LYS A 46 -3.878 -6.542 0.602 1.00 0.00 C ATOM 630 C LYS A 46 -5.311 -6.008 0.541 1.00 0.00 C ATOM 631 O LYS A 46 -5.523 -4.811 0.353 1.00 0.00 O ATOM 632 CB LYS A 46 -3.222 -6.700 -0.771 1.00 0.00 C ATOM 633 CG LYS A 46 -3.246 -5.381 -1.546 1.00 0.00 C ATOM 634 CD LYS A 46 -2.524 -5.520 -2.888 1.00 0.00 C ATOM 635 CE LYS A 46 -3.509 -5.412 -4.054 1.00 0.00 C ATOM 636 NZ LYS A 46 -4.293 -4.160 -3.955 1.00 0.00 N ATOM 0 H LYS A 46 -3.383 -8.564 0.841 1.00 0.00 H new ATOM 0 HA LYS A 46 -3.282 -5.798 1.131 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.192 -7.036 -0.649 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.743 -7.470 -1.340 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -4.278 -5.073 -1.714 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -2.772 -4.598 -0.953 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.763 -4.745 -2.977 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.009 -6.480 -2.930 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -2.967 -5.435 -4.999 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.181 -6.270 -4.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.306 -4.388 -3.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.009 -3.639 -3.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -4.116 -3.572 -4.794 1.00 0.00 H new ATOM 647 N ASP A 47 -6.256 -6.921 0.703 1.00 0.00 N ATOM 648 CA ASP A 47 -7.663 -6.557 0.669 1.00 0.00 C ATOM 649 C ASP A 47 -8.106 -6.119 2.066 1.00 0.00 C ATOM 650 O ASP A 47 -9.167 -6.523 2.540 1.00 0.00 O ATOM 651 CB ASP A 47 -8.529 -7.746 0.249 1.00 0.00 C ATOM 652 CG ASP A 47 -9.700 -7.399 -0.673 1.00 0.00 C ATOM 653 OD1 ASP A 47 -10.673 -6.754 -0.255 1.00 0.00 O ATOM 654 OD2 ASP A 47 -9.585 -7.827 -1.884 1.00 0.00 O ATOM 0 H ASP A 47 -6.076 -7.913 0.858 1.00 0.00 H new ATOM 0 HA ASP A 47 -7.785 -5.749 -0.053 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -7.896 -8.478 -0.252 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -8.922 -8.225 1.146 1.00 0.00 H new ATOM 659 N ALA A 48 -7.270 -5.300 2.688 1.00 0.00 N ATOM 660 CA ALA A 48 -7.563 -4.802 4.021 1.00 0.00 C ATOM 661 C ALA A 48 -7.458 -3.276 4.027 1.00 0.00 C ATOM 662 O ALA A 48 -8.311 -2.593 4.590 1.00 0.00 O ATOM 663 CB ALA A 48 -6.615 -5.456 5.029 1.00 0.00 C ATOM 0 H ALA A 48 -6.390 -4.969 2.293 1.00 0.00 H new ATOM 0 HA ALA A 48 -8.581 -5.062 4.313 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -6.834 -5.083 6.029 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -6.750 -6.537 5.007 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -5.584 -5.214 4.769 1.00 0.00 H new ATOM 669 N PHE A 49 -6.403 -2.785 3.392 1.00 0.00 N ATOM 670 CA PHE A 49 -6.176 -1.352 3.316 1.00 0.00 C ATOM 671 C PHE A 49 -7.349 -0.646 2.634 1.00 0.00 C ATOM 672 O PHE A 49 -8.017 -1.228 1.781 1.00 0.00 O ATOM 673 CB PHE A 49 -4.913 -1.144 2.478 1.00 0.00 C ATOM 674 CG PHE A 49 -3.612 -1.422 3.233 1.00 0.00 C ATOM 675 CD1 PHE A 49 -3.119 -2.688 3.296 1.00 0.00 C ATOM 676 CD2 PHE A 49 -2.947 -0.403 3.841 1.00 0.00 C ATOM 677 CE1 PHE A 49 -1.911 -2.946 3.997 1.00 0.00 C ATOM 678 CE2 PHE A 49 -1.740 -0.661 4.542 1.00 0.00 C ATOM 679 CZ PHE A 49 -1.247 -1.927 4.605 1.00 0.00 C ATOM 0 H PHE A 49 -5.697 -3.354 2.926 1.00 0.00 H new ATOM 0 HA PHE A 49 -6.072 -0.938 4.319 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -4.959 -1.793 1.603 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -4.897 -0.117 2.113 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -3.646 -3.497 2.813 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -3.337 0.603 3.790 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -1.520 -3.951 4.047 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -1.213 0.148 5.025 1.00 0.00 H new ATOM 0 HZ PHE A 49 -0.328 -2.123 5.138 1.00 0.00 H new ATOM 689 N GLU A 50 -7.563 0.598 3.035 1.00 0.00 N ATOM 690 CA GLU A 50 -8.644 1.390 2.473 1.00 0.00 C ATOM 691 C GLU A 50 -8.228 2.859 2.370 1.00 0.00 C ATOM 692 O GLU A 50 -7.848 3.472 3.366 1.00 0.00 O ATOM 693 CB GLU A 50 -9.922 1.239 3.300 1.00 0.00 C ATOM 694 CG GLU A 50 -9.653 1.516 4.781 1.00 0.00 C ATOM 695 CD GLU A 50 -10.957 1.788 5.534 1.00 0.00 C ATOM 696 OE1 GLU A 50 -11.665 2.756 5.218 1.00 0.00 O ATOM 697 OE2 GLU A 50 -11.226 0.950 6.477 1.00 0.00 O ATOM 0 H GLU A 50 -7.006 1.077 3.743 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.854 1.021 1.469 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -10.682 1.927 2.930 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -10.319 0.231 3.181 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -9.142 0.663 5.227 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -8.987 2.373 4.879 1.00 0.00 H new ATOM 704 N LYS A 51 -8.313 3.381 1.155 1.00 0.00 N ATOM 705 CA LYS A 51 -7.950 4.766 0.909 1.00 0.00 C ATOM 706 C LYS A 51 -8.443 5.633 2.069 1.00 0.00 C ATOM 707 O LYS A 51 -9.641 5.882 2.197 1.00 0.00 O ATOM 708 CB LYS A 51 -8.464 5.220 -0.459 1.00 0.00 C ATOM 709 CG LYS A 51 -7.768 4.457 -1.587 1.00 0.00 C ATOM 710 CD LYS A 51 -8.737 4.171 -2.736 1.00 0.00 C ATOM 711 CE LYS A 51 -8.997 5.433 -3.561 1.00 0.00 C ATOM 712 NZ LYS A 51 -10.080 5.198 -4.542 1.00 0.00 N ATOM 0 H LYS A 51 -8.628 2.870 0.331 1.00 0.00 H new ATOM 0 HA LYS A 51 -6.866 4.873 0.869 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -9.541 5.061 -0.518 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -8.293 6.290 -0.579 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.923 5.038 -1.956 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -7.367 3.519 -1.203 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.326 3.391 -3.377 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -9.678 3.793 -2.337 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.269 6.256 -2.901 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -8.086 5.729 -4.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -10.243 6.065 -5.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -9.806 4.426 -5.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -10.953 4.938 -4.040 1.00 0.00 H new ATOM 723 N GLN A 52 -7.495 6.067 2.886 1.00 0.00 N ATOM 724 CA GLN A 52 -7.819 6.900 4.032 1.00 0.00 C ATOM 725 C GLN A 52 -9.112 6.417 4.691 1.00 0.00 C ATOM 726 O GLN A 52 -9.075 5.738 5.716 1.00 0.00 O ATOM 727 CB GLN A 52 -7.926 8.372 3.628 1.00 0.00 C ATOM 728 CG GLN A 52 -9.127 8.601 2.709 1.00 0.00 C ATOM 729 CD GLN A 52 -9.240 10.075 2.312 1.00 0.00 C ATOM 730 OE1 GLN A 52 -8.520 10.932 2.797 1.00 0.00 O ATOM 731 NE2 GLN A 52 -10.182 10.320 1.406 1.00 0.00 N ATOM 732 OXT GLN A 52 -10.186 6.744 4.142 1.00 0.00 O ATOM 0 H GLN A 52 -6.503 5.858 2.777 1.00 0.00 H new ATOM 0 HA GLN A 52 -7.010 6.815 4.758 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -8.022 8.992 4.520 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -7.012 8.682 3.122 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -9.027 7.986 1.814 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -10.041 8.285 3.213 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -10.750 9.555 1.041 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -10.337 11.273 1.076 1.00 0.00 H new TER 741 GLN A 52