USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 200 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 16 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 3 ASN : amide:sc= -0.405 X(o=-0.41,f=-0.53) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0.0349 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -0.0545 K(o=-0.054,f=-1.8!) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N GLU A 2 6.877 -2.947 -3.940 1.00 0.00 N ATOM 14 CA GLU A 2 6.439 -3.200 -5.287 1.00 0.00 C ATOM 15 C GLU A 2 7.314 -4.290 -5.833 1.00 0.00 C ATOM 16 O GLU A 2 8.256 -4.735 -5.176 1.00 0.00 O ATOM 17 CB GLU A 2 6.563 -1.972 -6.217 1.00 0.00 C ATOM 18 CG GLU A 2 8.015 -1.477 -6.356 1.00 0.00 C ATOM 19 CD GLU A 2 8.013 -0.215 -7.210 1.00 0.00 C ATOM 20 OE1 GLU A 2 6.911 0.186 -7.674 1.00 0.00 O ATOM 21 OE2 GLU A 2 9.113 0.366 -7.407 1.00 0.00 O ATOM 0 HA GLU A 2 5.383 -3.466 -5.255 1.00 0.00 H new ATOM 0 HB2 GLU A 2 6.174 -2.227 -7.203 1.00 0.00 H new ATOM 0 HB3 GLU A 2 5.943 -1.164 -5.829 1.00 0.00 H new ATOM 0 HG2 GLU A 2 8.441 -1.270 -5.374 1.00 0.00 H new ATOM 0 HG3 GLU A 2 8.635 -2.246 -6.817 1.00 0.00 H new ATOM 28 N ASN A 3 7.009 -4.752 -7.068 1.00 0.00 N ATOM 29 CA ASN A 3 7.802 -5.801 -7.666 1.00 0.00 C ATOM 30 C ASN A 3 9.116 -5.178 -8.080 1.00 0.00 C ATOM 31 O ASN A 3 9.194 -3.981 -8.347 1.00 0.00 O ATOM 32 CB ASN A 3 7.146 -6.436 -8.920 1.00 0.00 C ATOM 33 CG ASN A 3 6.287 -5.436 -9.696 1.00 0.00 C ATOM 34 OD1 ASN A 3 6.709 -4.320 -9.971 1.00 0.00 O ATOM 35 ND2 ASN A 3 5.043 -5.856 -10.056 1.00 0.00 N ATOM 0 H ASN A 3 6.236 -4.413 -7.641 1.00 0.00 H new ATOM 0 HA ASN A 3 7.915 -6.600 -6.933 1.00 0.00 H new ATOM 0 HB2 ASN A 3 7.924 -6.828 -9.575 1.00 0.00 H new ATOM 0 HB3 ASN A 3 6.529 -7.282 -8.616 1.00 0.00 H new ATOM 0 HD21 ASN A 3 4.424 -5.232 -10.575 1.00 0.00 H new ATOM 0 HD22 ASN A 3 4.730 -6.794 -9.807 1.00 0.00 H new ATOM 42 N THR A 4 10.188 -6.005 -8.137 1.00 0.00 N ATOM 43 CA THR A 4 11.490 -5.482 -8.513 1.00 0.00 C ATOM 44 C THR A 4 11.723 -5.819 -9.965 1.00 0.00 C ATOM 45 O THR A 4 12.744 -5.443 -10.541 1.00 0.00 O ATOM 46 CB THR A 4 12.627 -6.075 -7.709 1.00 0.00 C ATOM 47 OG1 THR A 4 12.631 -7.497 -7.838 1.00 0.00 O ATOM 48 CG2 THR A 4 12.450 -5.676 -6.238 1.00 0.00 C ATOM 0 H THR A 4 10.164 -7.004 -7.931 1.00 0.00 H new ATOM 0 HA THR A 4 11.480 -4.409 -8.323 1.00 0.00 H new ATOM 0 HB THR A 4 13.579 -5.696 -8.081 1.00 0.00 H new ATOM 0 HG1 THR A 4 13.371 -7.871 -7.316 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.263 -6.097 -5.646 1.00 0.00 H new ATOM 0 HG22 THR A 4 12.463 -4.590 -6.152 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.498 -6.058 -5.869 1.00 0.00 H new ATOM 56 N ILE A 5 10.769 -6.540 -10.590 1.00 0.00 N ATOM 57 CA ILE A 5 10.932 -6.899 -11.982 1.00 0.00 C ATOM 58 C ILE A 5 9.643 -6.582 -12.680 1.00 0.00 C ATOM 59 O ILE A 5 8.608 -6.385 -12.043 1.00 0.00 O ATOM 60 CB ILE A 5 11.237 -8.361 -12.194 1.00 0.00 C ATOM 61 CG1 ILE A 5 10.137 -9.240 -11.567 1.00 0.00 C ATOM 62 CG2 ILE A 5 12.622 -8.646 -11.591 1.00 0.00 C ATOM 63 CD1 ILE A 5 10.307 -10.719 -11.906 1.00 0.00 C ATOM 0 H ILE A 5 9.908 -6.869 -10.154 1.00 0.00 H new ATOM 0 HA ILE A 5 11.780 -6.338 -12.374 1.00 0.00 H new ATOM 0 HB ILE A 5 11.254 -8.603 -13.257 1.00 0.00 H new ATOM 0 HG12 ILE A 5 10.149 -9.115 -10.484 1.00 0.00 H new ATOM 0 HG13 ILE A 5 9.162 -8.900 -11.916 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.870 -9.698 -11.730 1.00 0.00 H new ATOM 0 HG22 ILE A 5 13.370 -8.028 -12.089 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.610 -8.414 -10.526 1.00 0.00 H new ATOM 0 HD11 ILE A 5 9.506 -11.293 -11.440 1.00 0.00 H new ATOM 0 HD12 ILE A 5 10.267 -10.851 -12.987 1.00 0.00 H new ATOM 0 HD13 ILE A 5 11.269 -11.069 -11.533 1.00 0.00 H new ATOM 75 N SER A 6 9.687 -6.526 -14.033 1.00 0.00 N ATOM 76 CA SER A 6 8.494 -6.223 -14.791 1.00 0.00 C ATOM 77 C SER A 6 8.066 -7.497 -15.464 1.00 0.00 C ATOM 78 O SER A 6 8.700 -8.540 -15.309 1.00 0.00 O ATOM 79 CB SER A 6 8.716 -5.156 -15.881 1.00 0.00 C ATOM 80 OG SER A 6 7.469 -4.595 -16.280 1.00 0.00 O ATOM 0 H SER A 6 10.525 -6.686 -14.593 1.00 0.00 H new ATOM 0 HA SER A 6 7.748 -5.825 -14.104 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.372 -4.372 -15.504 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.214 -5.603 -16.741 1.00 0.00 H new ATOM 0 HG SER A 6 7.621 -3.917 -16.971 1.00 0.00 H new ATOM 86 N GLY A 7 6.957 -7.429 -16.245 1.00 0.00 N ATOM 87 CA GLY A 7 6.475 -8.612 -16.925 1.00 0.00 C ATOM 88 C GLY A 7 5.897 -9.512 -15.881 1.00 0.00 C ATOM 89 O GLY A 7 5.975 -10.734 -15.983 1.00 0.00 O ATOM 0 H GLY A 7 6.408 -6.584 -16.404 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.722 -8.350 -17.668 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.287 -9.109 -17.456 1.00 0.00 H new ATOM 93 N CYS A 8 5.294 -8.909 -14.836 1.00 0.00 N ATOM 94 CA CYS A 8 4.716 -9.698 -13.777 1.00 0.00 C ATOM 95 C CYS A 8 3.389 -10.201 -14.257 1.00 0.00 C ATOM 96 O CYS A 8 2.699 -9.539 -15.029 1.00 0.00 O ATOM 97 CB CYS A 8 4.483 -8.904 -12.483 1.00 0.00 C ATOM 98 SG CYS A 8 6.047 -8.536 -11.648 1.00 0.00 S ATOM 0 H CYS A 8 5.205 -7.899 -14.721 1.00 0.00 H new ATOM 0 HA CYS A 8 5.416 -10.500 -13.543 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.963 -7.974 -12.713 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.837 -9.474 -11.815 1.00 0.00 H new ATOM 103 N SER A 9 3.008 -11.407 -13.791 1.00 0.00 N ATOM 104 CA SER A 9 1.747 -11.978 -14.189 1.00 0.00 C ATOM 105 C SER A 9 1.171 -12.641 -12.971 1.00 0.00 C ATOM 106 O SER A 9 1.887 -12.938 -12.018 1.00 0.00 O ATOM 107 CB SER A 9 1.874 -13.041 -15.297 1.00 0.00 C ATOM 108 OG SER A 9 2.407 -12.454 -16.477 1.00 0.00 O ATOM 0 H SER A 9 3.558 -11.980 -13.151 1.00 0.00 H new ATOM 0 HA SER A 9 1.123 -11.179 -14.589 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.520 -13.852 -14.961 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.897 -13.477 -15.507 1.00 0.00 H new ATOM 0 HG SER A 9 2.486 -13.137 -17.175 1.00 0.00 H new ATOM 114 N ARG A 10 -0.154 -12.891 -12.985 1.00 0.00 N ATOM 115 CA ARG A 10 -0.790 -13.525 -11.843 1.00 0.00 C ATOM 116 C ARG A 10 -0.308 -14.958 -11.788 1.00 0.00 C ATOM 117 O ARG A 10 -0.322 -15.588 -10.731 1.00 0.00 O ATOM 118 CB ARG A 10 -2.329 -13.542 -11.934 1.00 0.00 C ATOM 119 CG ARG A 10 -2.845 -14.432 -13.069 1.00 0.00 C ATOM 120 CD ARG A 10 -4.321 -14.179 -13.389 1.00 0.00 C ATOM 121 NE ARG A 10 -4.440 -12.837 -14.030 1.00 0.00 N ATOM 122 CZ ARG A 10 -5.673 -12.284 -14.240 1.00 0.00 C ATOM 123 NH1 ARG A 10 -6.797 -12.961 -13.866 1.00 0.00 N ATOM 124 NH2 ARG A 10 -5.779 -11.056 -14.825 1.00 0.00 N ATOM 0 H ARG A 10 -0.779 -12.666 -13.759 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.524 -12.952 -10.955 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.741 -13.892 -10.988 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.691 -12.525 -12.082 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.248 -14.257 -13.964 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.710 -15.478 -12.796 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.703 -14.953 -14.055 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.919 -14.219 -12.478 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.600 -12.331 -14.312 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.718 -13.880 -13.430 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.717 -12.549 -14.023 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.939 -10.551 -15.106 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.699 -10.643 -14.982 1.00 0.00 H new ATOM 138 N ALA A 11 0.135 -15.495 -12.944 1.00 0.00 N ATOM 139 CA ALA A 11 0.609 -16.864 -12.978 1.00 0.00 C ATOM 140 C ALA A 11 2.007 -16.878 -12.397 1.00 0.00 C ATOM 141 O ALA A 11 2.577 -17.938 -12.152 1.00 0.00 O ATOM 142 CB ALA A 11 0.679 -17.450 -14.397 1.00 0.00 C ATOM 0 H ALA A 11 0.168 -15.003 -13.837 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.096 -17.472 -12.411 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.042 -18.477 -14.349 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.314 -17.436 -14.846 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.360 -16.853 -15.004 1.00 0.00 H new ATOM 148 N ASP A 12 2.580 -15.679 -12.164 1.00 0.00 N ATOM 149 CA ASP A 12 3.916 -15.606 -11.614 1.00 0.00 C ATOM 150 C ASP A 12 3.797 -15.804 -10.115 1.00 0.00 C ATOM 151 O ASP A 12 4.784 -16.050 -9.430 1.00 0.00 O ATOM 152 CB ASP A 12 4.601 -14.246 -11.865 1.00 0.00 C ATOM 153 CG ASP A 12 6.104 -14.380 -12.007 1.00 0.00 C ATOM 154 OD1 ASP A 12 6.549 -15.336 -12.692 1.00 0.00 O ATOM 155 OD2 ASP A 12 6.827 -13.528 -11.434 1.00 0.00 O ATOM 0 H ASP A 12 2.138 -14.778 -12.348 1.00 0.00 H new ATOM 0 HA ASP A 12 4.524 -16.369 -12.100 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.191 -13.796 -12.769 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.374 -13.569 -11.041 1.00 0.00 H new ATOM 160 N CYS A 13 2.556 -15.697 -9.589 1.00 0.00 N ATOM 161 CA CYS A 13 2.342 -15.871 -8.158 1.00 0.00 C ATOM 162 C CYS A 13 2.310 -17.350 -7.887 1.00 0.00 C ATOM 163 O CYS A 13 2.407 -17.786 -6.743 1.00 0.00 O ATOM 164 CB CYS A 13 1.004 -15.269 -7.668 1.00 0.00 C ATOM 165 SG CYS A 13 0.945 -15.111 -5.841 1.00 0.00 S ATOM 0 H CYS A 13 1.714 -15.496 -10.129 1.00 0.00 H new ATOM 0 HA CYS A 13 3.145 -15.355 -7.631 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.861 -14.288 -8.121 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.180 -15.898 -8.004 1.00 0.00 H new ATOM 170 N LEU A 14 2.171 -18.154 -8.955 1.00 0.00 N ATOM 171 CA LEU A 14 2.117 -19.585 -8.786 1.00 0.00 C ATOM 172 C LEU A 14 3.539 -20.099 -8.780 1.00 0.00 C ATOM 173 O LEU A 14 3.778 -21.289 -8.579 1.00 0.00 O ATOM 174 CB LEU A 14 1.353 -20.292 -9.911 1.00 0.00 C ATOM 175 CG LEU A 14 -0.141 -19.938 -9.908 1.00 0.00 C ATOM 176 CD1 LEU A 14 -0.793 -20.253 -11.256 1.00 0.00 C ATOM 177 CD2 LEU A 14 -0.878 -20.639 -8.754 1.00 0.00 C ATOM 0 H LEU A 14 2.097 -17.830 -9.919 1.00 0.00 H new ATOM 0 HA LEU A 14 1.590 -19.795 -7.855 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.788 -20.017 -10.872 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.469 -21.371 -9.805 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.223 -18.863 -9.748 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.850 -19.990 -11.219 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.303 -19.676 -12.041 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.691 -21.317 -11.470 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.934 -20.368 -8.779 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.778 -21.719 -8.861 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.446 -20.327 -7.803 1.00 0.00 H new ATOM 189 N LEU A 15 4.515 -19.193 -9.004 1.00 0.00 N ATOM 190 CA LEU A 15 5.899 -19.604 -9.009 1.00 0.00 C ATOM 191 C LEU A 15 6.492 -19.137 -7.709 1.00 0.00 C ATOM 192 O LEU A 15 6.256 -18.014 -7.277 1.00 0.00 O ATOM 193 CB LEU A 15 6.713 -18.993 -10.161 1.00 0.00 C ATOM 194 CG LEU A 15 6.190 -19.417 -11.543 1.00 0.00 C ATOM 195 CD1 LEU A 15 6.956 -18.713 -12.672 1.00 0.00 C ATOM 196 CD2 LEU A 15 6.230 -20.946 -11.710 1.00 0.00 C ATOM 0 H LEU A 15 4.357 -18.200 -9.178 1.00 0.00 H new ATOM 0 HA LEU A 15 5.937 -20.686 -9.138 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.686 -17.906 -10.084 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.756 -19.293 -10.063 1.00 0.00 H new ATOM 0 HG LEU A 15 5.148 -19.105 -11.609 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.561 -19.035 -13.636 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.838 -17.634 -12.574 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.014 -18.969 -12.609 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.854 -21.214 -12.697 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.257 -21.297 -11.605 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.608 -21.412 -10.946 1.00 0.00 H new ATOM 208 N THR A 16 7.292 -20.011 -7.060 1.00 0.00 N ATOM 209 CA THR A 16 7.889 -19.647 -5.797 1.00 0.00 C ATOM 210 C THR A 16 9.293 -19.167 -6.065 1.00 0.00 C ATOM 211 O THR A 16 9.989 -18.723 -5.156 1.00 0.00 O ATOM 212 CB THR A 16 7.973 -20.804 -4.830 1.00 0.00 C ATOM 213 OG1 THR A 16 8.765 -21.854 -5.388 1.00 0.00 O ATOM 214 CG2 THR A 16 6.554 -21.308 -4.544 1.00 0.00 C ATOM 0 H THR A 16 7.523 -20.946 -7.395 1.00 0.00 H new ATOM 0 HA THR A 16 7.261 -18.880 -5.345 1.00 0.00 H new ATOM 0 HB THR A 16 8.442 -20.477 -3.902 1.00 0.00 H new ATOM 0 HG1 THR A 16 8.815 -22.599 -4.753 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.599 -22.144 -3.846 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.963 -20.503 -4.108 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.090 -21.636 -5.474 1.00 0.00 H new ATOM 222 N HIS A 17 9.737 -19.249 -7.335 1.00 0.00 N ATOM 223 CA HIS A 17 11.080 -18.814 -7.659 1.00 0.00 C ATOM 224 C HIS A 17 10.971 -17.527 -8.432 1.00 0.00 C ATOM 225 O HIS A 17 11.966 -17.014 -8.940 1.00 0.00 O ATOM 226 CB HIS A 17 11.852 -19.823 -8.522 1.00 0.00 C ATOM 227 CG HIS A 17 12.119 -21.124 -7.819 1.00 0.00 C ATOM 228 ND1 HIS A 17 13.368 -21.368 -7.251 1.00 0.00 N ATOM 229 CD2 HIS A 17 11.292 -22.190 -7.617 1.00 0.00 C ATOM 230 CE1 HIS A 17 13.256 -22.575 -6.724 1.00 0.00 C ATOM 231 NE2 HIS A 17 12.030 -23.109 -6.918 1.00 0.00 N ATOM 0 H HIS A 17 9.193 -19.604 -8.121 1.00 0.00 H new ATOM 0 HA HIS A 17 11.626 -18.702 -6.723 1.00 0.00 H new ATOM 0 HB2 HIS A 17 11.286 -20.019 -9.433 1.00 0.00 H new ATOM 0 HB3 HIS A 17 12.801 -19.380 -8.825 1.00 0.00 H new ATOM 0 HD2 HIS A 17 10.267 -22.289 -7.941 1.00 0.00 H new ATOM 0 HE1 HIS A 17 14.054 -23.078 -6.198 1.00 0.00 H new ATOM 0 HE2 HIS A 17 11.713 -24.026 -6.603 1.00 0.00 H new ATOM 239 N ARG A 18 9.743 -16.975 -8.535 1.00 0.00 N ATOM 240 CA ARG A 18 9.568 -15.742 -9.268 1.00 0.00 C ATOM 241 C ARG A 18 8.689 -14.831 -8.437 1.00 0.00 C ATOM 242 O ARG A 18 8.528 -13.653 -8.753 1.00 0.00 O ATOM 243 CB ARG A 18 8.888 -15.939 -10.625 1.00 0.00 C ATOM 244 CG ARG A 18 9.838 -16.507 -11.681 1.00 0.00 C ATOM 245 CD ARG A 18 10.660 -15.419 -12.380 1.00 0.00 C ATOM 246 NE ARG A 18 9.738 -14.603 -13.225 1.00 0.00 N ATOM 247 CZ ARG A 18 10.234 -13.593 -14.002 1.00 0.00 C ATOM 248 NH1 ARG A 18 11.573 -13.330 -14.007 1.00 0.00 N ATOM 249 NH2 ARG A 18 9.389 -12.849 -14.773 1.00 0.00 N ATOM 0 H ARG A 18 8.893 -17.363 -8.127 1.00 0.00 H new ATOM 0 HA ARG A 18 10.558 -15.325 -9.454 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.038 -16.611 -10.507 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.494 -14.984 -10.972 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.513 -17.221 -11.210 1.00 0.00 H new ATOM 0 HG3 ARG A 18 9.261 -17.056 -12.425 1.00 0.00 H new ATOM 0 HD2 ARG A 18 11.158 -14.788 -11.644 1.00 0.00 H new ATOM 0 HD3 ARG A 18 11.440 -15.869 -12.995 1.00 0.00 H new ATOM 0 HE ARG A 18 8.737 -14.799 -13.223 1.00 0.00 H new ATOM 0 HH11 ARG A 18 12.204 -13.887 -13.431 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.943 -12.577 -14.587 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.388 -13.046 -14.769 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.758 -12.095 -15.353 1.00 0.00 H new ATOM 263 N LYS A 19 8.102 -15.373 -7.342 1.00 0.00 N ATOM 264 CA LYS A 19 7.244 -14.564 -6.505 1.00 0.00 C ATOM 265 C LYS A 19 8.114 -13.558 -5.791 1.00 0.00 C ATOM 266 O LYS A 19 7.636 -12.526 -5.334 1.00 0.00 O ATOM 267 CB LYS A 19 6.492 -15.380 -5.444 1.00 0.00 C ATOM 268 CG LYS A 19 7.433 -16.050 -4.442 1.00 0.00 C ATOM 269 CD LYS A 19 6.687 -16.914 -3.434 1.00 0.00 C ATOM 270 CE LYS A 19 7.621 -17.565 -2.415 1.00 0.00 C ATOM 271 NZ LYS A 19 6.848 -18.388 -1.457 1.00 0.00 N ATOM 0 H LYS A 19 8.214 -16.341 -7.041 1.00 0.00 H new ATOM 0 HA LYS A 19 6.497 -14.098 -7.148 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.803 -14.726 -4.909 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.889 -16.143 -5.937 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.154 -16.665 -4.980 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.999 -15.285 -3.912 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.953 -16.303 -2.910 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.135 -17.690 -3.964 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.354 -18.187 -2.929 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.176 -16.796 -1.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.497 -18.824 -0.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.166 -17.786 -0.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.338 -19.133 -1.972 1.00 0.00 H new ATOM 285 N GLN A 20 9.423 -13.857 -5.681 1.00 0.00 N ATOM 286 CA GLN A 20 10.319 -12.943 -5.009 1.00 0.00 C ATOM 287 C GLN A 20 10.461 -11.717 -5.883 1.00 0.00 C ATOM 288 O GLN A 20 10.491 -10.591 -5.389 1.00 0.00 O ATOM 289 CB GLN A 20 11.725 -13.529 -4.775 1.00 0.00 C ATOM 290 CG GLN A 20 11.725 -14.650 -3.725 1.00 0.00 C ATOM 291 CD GLN A 20 13.104 -15.294 -3.715 1.00 0.00 C ATOM 292 OE1 GLN A 20 13.794 -15.328 -4.728 1.00 0.00 O ATOM 293 NE2 GLN A 20 13.517 -15.822 -2.536 1.00 0.00 N ATOM 0 H GLN A 20 9.859 -14.705 -6.043 1.00 0.00 H new ATOM 0 HA GLN A 20 9.894 -12.721 -4.030 1.00 0.00 H new ATOM 0 HB2 GLN A 20 12.115 -13.916 -5.716 1.00 0.00 H new ATOM 0 HB3 GLN A 20 12.398 -12.734 -4.454 1.00 0.00 H new ATOM 0 HG2 GLN A 20 11.486 -14.248 -2.740 1.00 0.00 H new ATOM 0 HG3 GLN A 20 10.961 -15.391 -3.961 1.00 0.00 H new ATOM 0 HE21 GLN A 20 12.913 -15.773 -1.716 1.00 0.00 H new ATOM 0 HE22 GLN A 20 14.432 -16.268 -2.470 1.00 0.00 H new ATOM 302 N GLY A 21 10.556 -11.928 -7.218 1.00 0.00 N ATOM 303 CA GLY A 21 10.700 -10.805 -8.123 1.00 0.00 C ATOM 304 C GLY A 21 9.370 -10.114 -8.209 1.00 0.00 C ATOM 305 O GLY A 21 9.279 -8.894 -8.070 1.00 0.00 O ATOM 0 H GLY A 21 10.535 -12.845 -7.665 1.00 0.00 H new ATOM 0 HA2 GLY A 21 11.465 -10.118 -7.761 1.00 0.00 H new ATOM 0 HA3 GLY A 21 11.018 -11.146 -9.108 1.00 0.00 H new ATOM 309 N CYS A 22 8.296 -10.898 -8.443 1.00 0.00 N ATOM 310 CA CYS A 22 6.976 -10.312 -8.548 1.00 0.00 C ATOM 311 C CYS A 22 6.252 -10.639 -7.288 1.00 0.00 C ATOM 312 O CYS A 22 5.504 -11.608 -7.223 1.00 0.00 O ATOM 313 CB CYS A 22 6.158 -10.861 -9.722 1.00 0.00 C ATOM 314 SG CYS A 22 6.860 -10.350 -11.311 1.00 0.00 S ATOM 0 H CYS A 22 8.330 -11.911 -8.558 1.00 0.00 H new ATOM 0 HA CYS A 22 7.094 -9.241 -8.714 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.127 -11.949 -9.669 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.129 -10.509 -9.647 1.00 0.00 H new ATOM 319 N GLN A 23 6.457 -9.813 -6.251 1.00 0.00 N ATOM 320 CA GLN A 23 5.806 -10.057 -4.989 1.00 0.00 C ATOM 321 C GLN A 23 4.558 -9.206 -4.946 1.00 0.00 C ATOM 322 O GLN A 23 3.587 -9.542 -4.272 1.00 0.00 O ATOM 323 CB GLN A 23 6.685 -9.681 -3.780 1.00 0.00 C ATOM 324 CG GLN A 23 6.595 -8.188 -3.419 1.00 0.00 C ATOM 325 CD GLN A 23 7.786 -7.835 -2.547 1.00 0.00 C ATOM 326 OE1 GLN A 23 7.712 -7.887 -1.323 1.00 0.00 O ATOM 327 NE2 GLN A 23 8.920 -7.465 -3.192 1.00 0.00 N ATOM 0 H GLN A 23 7.059 -8.990 -6.275 1.00 0.00 H new ATOM 0 HA GLN A 23 5.592 -11.123 -4.920 1.00 0.00 H new ATOM 0 HB2 GLN A 23 6.384 -10.277 -2.918 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.722 -9.936 -3.997 1.00 0.00 H new ATOM 0 HG2 GLN A 23 6.592 -7.579 -4.323 1.00 0.00 H new ATOM 0 HG3 GLN A 23 5.664 -7.980 -2.892 1.00 0.00 H new ATOM 0 HE21 GLN A 23 8.940 -7.435 -4.211 1.00 0.00 H new ATOM 0 HE22 GLN A 23 9.753 -7.217 -2.658 1.00 0.00 H new ATOM 336 N LYS A 24 4.572 -8.078 -5.679 1.00 0.00 N ATOM 337 CA LYS A 24 3.422 -7.193 -5.688 1.00 0.00 C ATOM 338 C LYS A 24 2.311 -7.872 -6.455 1.00 0.00 C ATOM 339 O LYS A 24 1.140 -7.759 -6.101 1.00 0.00 O ATOM 340 CB LYS A 24 3.705 -5.842 -6.367 1.00 0.00 C ATOM 341 CG LYS A 24 2.498 -4.902 -6.335 1.00 0.00 C ATOM 342 CD LYS A 24 2.784 -3.560 -7.011 1.00 0.00 C ATOM 343 CE LYS A 24 1.575 -2.624 -6.987 1.00 0.00 C ATOM 344 NZ LYS A 24 1.905 -1.341 -7.647 1.00 0.00 N ATOM 0 H LYS A 24 5.355 -7.773 -6.257 1.00 0.00 H new ATOM 0 HA LYS A 24 3.156 -6.994 -4.650 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.549 -5.361 -5.872 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.999 -6.015 -7.402 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.654 -5.382 -6.830 1.00 0.00 H new ATOM 0 HG3 LYS A 24 2.204 -4.729 -5.300 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.624 -3.077 -6.512 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.085 -3.734 -8.044 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.732 -3.095 -7.493 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.268 -2.442 -5.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.075 -0.715 -7.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.696 -0.887 -7.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.177 -1.519 -8.635 1.00 0.00 H new ATOM 358 N THR A 25 2.671 -8.598 -7.531 1.00 0.00 N ATOM 359 CA THR A 25 1.654 -9.257 -8.335 1.00 0.00 C ATOM 360 C THR A 25 1.254 -10.527 -7.630 1.00 0.00 C ATOM 361 O THR A 25 0.180 -11.072 -7.875 1.00 0.00 O ATOM 362 CB THR A 25 2.132 -9.618 -9.735 1.00 0.00 C ATOM 363 OG1 THR A 25 1.052 -9.524 -10.658 1.00 0.00 O ATOM 364 CG2 THR A 25 2.696 -11.053 -9.723 1.00 0.00 C ATOM 0 H THR A 25 3.631 -8.734 -7.847 1.00 0.00 H new ATOM 0 HA THR A 25 0.823 -8.560 -8.448 1.00 0.00 H new ATOM 0 HB THR A 25 2.914 -8.924 -10.043 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.368 -9.756 -11.556 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.040 -11.317 -10.723 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.531 -11.110 -9.025 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.916 -11.748 -9.412 1.00 0.00 H new ATOM 372 N CYS A 26 2.124 -11.022 -6.735 1.00 0.00 N ATOM 373 CA CYS A 26 1.813 -12.240 -6.027 1.00 0.00 C ATOM 374 C CYS A 26 0.862 -11.877 -4.907 1.00 0.00 C ATOM 375 O CYS A 26 -0.036 -12.641 -4.568 1.00 0.00 O ATOM 376 CB CYS A 26 3.055 -12.918 -5.414 1.00 0.00 C ATOM 377 SG CYS A 26 2.859 -14.739 -5.284 1.00 0.00 S ATOM 0 H CYS A 26 3.022 -10.599 -6.499 1.00 0.00 H new ATOM 0 HA CYS A 26 1.382 -12.947 -6.736 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.929 -12.691 -6.025 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.242 -12.503 -4.424 1.00 0.00 H new ATOM 382 N GLY A 27 1.052 -10.676 -4.310 1.00 0.00 N ATOM 383 CA GLY A 27 0.177 -10.253 -3.234 1.00 0.00 C ATOM 384 C GLY A 27 0.912 -10.463 -1.946 1.00 0.00 C ATOM 385 O GLY A 27 0.328 -10.387 -0.868 1.00 0.00 O ATOM 0 H GLY A 27 1.786 -10.013 -4.558 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -0.097 -9.205 -3.352 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.749 -10.828 -3.245 1.00 0.00 H new ATOM 389 N LEU A 28 2.230 -10.736 -2.036 1.00 0.00 N ATOM 390 CA LEU A 28 3.013 -10.949 -0.836 1.00 0.00 C ATOM 391 C LEU A 28 3.041 -9.646 -0.084 1.00 0.00 C ATOM 392 O LEU A 28 2.966 -9.621 1.142 1.00 0.00 O ATOM 393 CB LEU A 28 4.469 -11.361 -1.121 1.00 0.00 C ATOM 394 CG LEU A 28 4.579 -12.779 -1.696 1.00 0.00 C ATOM 395 CD1 LEU A 28 5.999 -13.064 -2.211 1.00 0.00 C ATOM 396 CD2 LEU A 28 4.135 -13.835 -0.668 1.00 0.00 C ATOM 0 H LEU A 28 2.750 -10.810 -2.911 1.00 0.00 H new ATOM 0 HA LEU A 28 2.551 -11.762 -0.276 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.912 -10.653 -1.822 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.047 -11.301 -0.199 1.00 0.00 H new ATOM 0 HG LEU A 28 3.901 -12.843 -2.547 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.044 -14.077 -2.612 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.251 -12.351 -2.996 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.710 -12.967 -1.391 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.225 -14.829 -1.106 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.768 -13.770 0.217 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.098 -13.655 -0.386 1.00 0.00 H new ATOM 408 N CYS A 29 3.156 -8.523 -0.825 1.00 0.00 N ATOM 409 CA CYS A 29 3.191 -7.230 -0.181 1.00 0.00 C ATOM 410 C CYS A 29 2.427 -6.260 -1.084 1.00 0.00 C ATOM 411 O CYS A 29 2.828 -6.117 -2.272 1.00 0.00 O ATOM 412 CB CYS A 29 4.622 -6.680 0.008 1.00 0.00 C ATOM 413 SG CYS A 29 4.613 -5.113 0.929 1.00 0.00 S ATOM 414 OXT CYS A 29 1.435 -5.655 -0.598 1.00 0.00 O ATOM 0 H CYS A 29 3.223 -8.502 -1.843 1.00 0.00 H new ATOM 0 HA CYS A 29 2.753 -7.334 0.812 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.228 -7.413 0.540 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.087 -6.529 -0.966 1.00 0.00 H new ATOM 0 HG CYS A 29 5.832 -4.685 1.069 1.00 0.00 H new