USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=7 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 Single : A 3 ASN : amide:sc= -0.311 X(o=-0.31,f=-0.43) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.0165 X(o=-0.017,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00726) USER MOD Single : A 20 GLN : amide:sc= -0.275 X(o=-0.27,f=-0.57) 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 6.924 -3.093 -3.952 1.00 0.00 N ATOM 14 CA GLU A 2 6.481 -3.325 -5.301 1.00 0.00 C ATOM 15 C GLU A 2 7.337 -4.426 -5.857 1.00 0.00 C ATOM 16 O GLU A 2 8.270 -4.893 -5.204 1.00 0.00 O ATOM 17 CB GLU A 2 6.625 -2.090 -6.218 1.00 0.00 C ATOM 18 CG GLU A 2 8.085 -1.622 -6.357 1.00 0.00 C ATOM 19 CD GLU A 2 8.105 -0.354 -7.200 1.00 0.00 C ATOM 20 OE1 GLU A 2 7.013 0.063 -7.672 1.00 0.00 O ATOM 21 OE2 GLU A 2 9.212 0.216 -7.383 1.00 0.00 O ATOM 0 HA GLU A 2 5.420 -3.573 -5.272 1.00 0.00 H new ATOM 0 HB2 GLU A 2 6.228 -2.327 -7.205 1.00 0.00 H new ATOM 0 HB3 GLU A 2 6.022 -1.274 -5.819 1.00 0.00 H new ATOM 0 HG2 GLU A 2 8.517 -1.431 -5.375 1.00 0.00 H new ATOM 0 HG3 GLU A 2 8.689 -2.399 -6.826 1.00 0.00 H new ATOM 28 N ASN A 3 7.025 -4.869 -7.098 1.00 0.00 N ATOM 29 CA ASN A 3 7.803 -5.925 -7.705 1.00 0.00 C ATOM 30 C ASN A 3 9.132 -5.325 -8.096 1.00 0.00 C ATOM 31 O ASN A 3 9.241 -4.121 -8.326 1.00 0.00 O ATOM 32 CB ASN A 3 7.145 -6.530 -8.973 1.00 0.00 C ATOM 33 CG ASN A 3 6.327 -5.500 -9.750 1.00 0.00 C ATOM 34 OD1 ASN A 3 6.796 -4.405 -10.037 1.00 0.00 O ATOM 35 ND2 ASN A 3 5.062 -5.865 -10.098 1.00 0.00 N ATOM 0 H ASN A 3 6.259 -4.511 -7.668 1.00 0.00 H new ATOM 0 HA ASN A 3 7.893 -6.737 -6.983 1.00 0.00 H new ATOM 0 HB2 ASN A 3 7.920 -6.939 -9.621 1.00 0.00 H new ATOM 0 HB3 ASN A 3 6.500 -7.360 -8.684 1.00 0.00 H new ATOM 0 HD21 ASN A 3 4.469 -5.217 -10.616 1.00 0.00 H new ATOM 0 HD22 ASN A 3 4.708 -6.786 -9.840 1.00 0.00 H new ATOM 42 N THR A 4 10.183 -6.175 -8.178 1.00 0.00 N ATOM 43 CA THR A 4 11.497 -5.673 -8.535 1.00 0.00 C ATOM 44 C THR A 4 11.733 -5.977 -9.994 1.00 0.00 C ATOM 45 O THR A 4 12.772 -5.622 -10.549 1.00 0.00 O ATOM 46 CB THR A 4 12.617 -6.312 -7.740 1.00 0.00 C ATOM 47 OG1 THR A 4 12.592 -7.730 -7.908 1.00 0.00 O ATOM 48 CG2 THR A 4 12.436 -5.951 -6.260 1.00 0.00 C ATOM 0 H THR A 4 10.134 -7.179 -8.005 1.00 0.00 H new ATOM 0 HA THR A 4 11.508 -4.605 -8.319 1.00 0.00 H new ATOM 0 HB THR A 4 13.579 -5.943 -8.095 1.00 0.00 H new ATOM 0 HG1 THR A 4 13.321 -8.133 -7.392 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.236 -6.404 -5.674 1.00 0.00 H new ATOM 0 HG22 THR A 4 12.470 -4.868 -6.143 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.474 -6.324 -5.910 1.00 0.00 H new ATOM 56 N ILE A 5 10.760 -6.645 -10.648 1.00 0.00 N ATOM 57 CA ILE A 5 10.926 -6.968 -12.050 1.00 0.00 C ATOM 58 C ILE A 5 9.657 -6.593 -12.752 1.00 0.00 C ATOM 59 O ILE A 5 8.618 -6.394 -12.125 1.00 0.00 O ATOM 60 CB ILE A 5 11.192 -8.430 -12.306 1.00 0.00 C ATOM 61 CG1 ILE A 5 10.110 -9.299 -11.639 1.00 0.00 C ATOM 62 CG2 ILE A 5 12.599 -8.749 -11.784 1.00 0.00 C ATOM 63 CD1 ILE A 5 10.204 -10.766 -12.052 1.00 0.00 C ATOM 0 H ILE A 5 9.883 -6.956 -10.230 1.00 0.00 H new ATOM 0 HA ILE A 5 11.794 -6.419 -12.414 1.00 0.00 H new ATOM 0 HB ILE A 5 11.149 -8.653 -13.372 1.00 0.00 H new ATOM 0 HG12 ILE A 5 10.204 -9.223 -10.556 1.00 0.00 H new ATOM 0 HG13 ILE A 5 9.125 -8.913 -11.902 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.821 -9.802 -11.956 1.00 0.00 H new ATOM 0 HG22 ILE A 5 13.330 -8.134 -12.309 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.647 -8.537 -10.716 1.00 0.00 H new ATOM 0 HD11 ILE A 5 9.419 -11.335 -11.554 1.00 0.00 H new ATOM 0 HD12 ILE A 5 10.082 -10.848 -13.132 1.00 0.00 H new ATOM 0 HD13 ILE A 5 11.178 -11.163 -11.765 1.00 0.00 H new ATOM 75 N SER A 6 9.727 -6.489 -14.099 1.00 0.00 N ATOM 76 CA SER A 6 8.558 -6.128 -14.866 1.00 0.00 C ATOM 77 C SER A 6 8.102 -7.368 -15.583 1.00 0.00 C ATOM 78 O SER A 6 8.778 -8.395 -15.567 1.00 0.00 O ATOM 79 CB SER A 6 8.834 -5.045 -15.920 1.00 0.00 C ATOM 80 OG SER A 6 9.109 -3.804 -15.284 1.00 0.00 O ATOM 0 H SER A 6 10.571 -6.650 -14.649 1.00 0.00 H new ATOM 0 HA SER A 6 7.813 -5.726 -14.179 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.679 -5.339 -16.542 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.973 -4.941 -16.580 1.00 0.00 H new ATOM 0 HG SER A 6 9.285 -3.120 -15.963 1.00 0.00 H new ATOM 86 N GLY A 7 6.916 -7.287 -16.241 1.00 0.00 N ATOM 87 CA GLY A 7 6.402 -8.438 -16.955 1.00 0.00 C ATOM 88 C GLY A 7 5.877 -9.389 -15.930 1.00 0.00 C ATOM 89 O GLY A 7 5.960 -10.604 -16.091 1.00 0.00 O ATOM 0 H GLY A 7 6.328 -6.454 -16.280 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.613 -8.142 -17.646 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.187 -8.906 -17.549 1.00 0.00 H new ATOM 93 N CYS A 8 5.316 -8.840 -14.835 1.00 0.00 N ATOM 94 CA CYS A 8 4.790 -9.682 -13.789 1.00 0.00 C ATOM 95 C CYS A 8 3.434 -10.148 -14.221 1.00 0.00 C ATOM 96 O CYS A 8 2.720 -9.454 -14.941 1.00 0.00 O ATOM 97 CB CYS A 8 4.634 -8.957 -12.444 1.00 0.00 C ATOM 98 SG CYS A 8 6.236 -8.717 -11.644 1.00 0.00 S ATOM 0 H CYS A 8 5.225 -7.838 -14.670 1.00 0.00 H new ATOM 0 HA CYS A 8 5.495 -10.499 -13.637 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.155 -7.991 -12.602 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.980 -9.534 -11.790 1.00 0.00 H new ATOM 103 N SER A 9 3.054 -11.361 -13.774 1.00 0.00 N ATOM 104 CA SER A 9 1.766 -11.900 -14.129 1.00 0.00 C ATOM 105 C SER A 9 1.233 -12.581 -12.901 1.00 0.00 C ATOM 106 O SER A 9 1.984 -12.927 -11.996 1.00 0.00 O ATOM 107 CB SER A 9 1.826 -12.940 -15.264 1.00 0.00 C ATOM 108 OG SER A 9 2.316 -12.337 -16.453 1.00 0.00 O ATOM 0 H SER A 9 3.623 -11.962 -13.178 1.00 0.00 H new ATOM 0 HA SER A 9 1.139 -11.082 -14.484 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.472 -13.769 -14.974 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.834 -13.355 -15.440 1.00 0.00 H new ATOM 0 HG SER A 9 2.352 -13.006 -17.168 1.00 0.00 H new ATOM 114 N ARG A 10 -0.099 -12.787 -12.853 1.00 0.00 N ATOM 115 CA ARG A 10 -0.695 -13.436 -11.698 1.00 0.00 C ATOM 116 C ARG A 10 -0.270 -14.887 -11.718 1.00 0.00 C ATOM 117 O ARG A 10 -0.344 -15.581 -10.704 1.00 0.00 O ATOM 118 CB ARG A 10 -2.235 -13.388 -11.699 1.00 0.00 C ATOM 119 CG ARG A 10 -2.851 -14.133 -12.891 1.00 0.00 C ATOM 120 CD ARG A 10 -4.383 -14.089 -12.881 1.00 0.00 C ATOM 121 NE ARG A 10 -4.869 -14.883 -11.715 1.00 0.00 N ATOM 122 CZ ARG A 10 -6.202 -14.910 -11.413 1.00 0.00 C ATOM 123 NH1 ARG A 10 -7.089 -14.209 -12.178 1.00 0.00 N ATOM 124 NH2 ARG A 10 -6.646 -15.637 -10.348 1.00 0.00 N ATOM 0 H ARG A 10 -0.756 -12.517 -13.585 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.356 -12.906 -10.808 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.608 -13.823 -10.772 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.562 -12.348 -11.718 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.484 -13.694 -13.819 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.520 -15.172 -12.877 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.732 -13.059 -12.811 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.780 -14.498 -13.810 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.206 -15.406 -11.143 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.757 -13.665 -12.975 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.084 -14.229 -11.953 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.983 -16.161 -9.776 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.641 -15.657 -10.123 1.00 0.00 H new ATOM 138 N ALA A 11 0.194 -15.366 -12.889 1.00 0.00 N ATOM 139 CA ALA A 11 0.616 -16.749 -12.995 1.00 0.00 C ATOM 140 C ALA A 11 2.011 -16.844 -12.420 1.00 0.00 C ATOM 141 O ALA A 11 2.535 -17.936 -12.217 1.00 0.00 O ATOM 142 CB ALA A 11 0.663 -17.262 -14.443 1.00 0.00 C ATOM 0 H ALA A 11 0.280 -14.820 -13.747 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.110 -17.360 -12.459 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.986 -18.303 -14.450 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.329 -17.187 -14.888 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.365 -16.660 -15.020 1.00 0.00 H new ATOM 148 N ASP A 12 2.635 -15.680 -12.141 1.00 0.00 N ATOM 149 CA ASP A 12 3.973 -15.688 -11.592 1.00 0.00 C ATOM 150 C ASP A 12 3.839 -15.853 -10.093 1.00 0.00 C ATOM 151 O ASP A 12 4.821 -16.073 -9.390 1.00 0.00 O ATOM 152 CB ASP A 12 4.753 -14.379 -11.865 1.00 0.00 C ATOM 153 CG ASP A 12 5.993 -14.615 -12.718 1.00 0.00 C ATOM 154 OD1 ASP A 12 6.419 -15.791 -12.829 1.00 0.00 O ATOM 155 OD2 ASP A 12 6.526 -13.618 -13.270 1.00 0.00 O ATOM 0 H ASP A 12 2.232 -14.755 -12.288 1.00 0.00 H new ATOM 0 HA ASP A 12 4.529 -16.497 -12.065 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.099 -13.666 -12.367 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.047 -13.929 -10.917 1.00 0.00 H new ATOM 160 N CYS A 13 2.590 -15.748 -9.584 1.00 0.00 N ATOM 161 CA CYS A 13 2.362 -15.892 -8.153 1.00 0.00 C ATOM 162 C CYS A 13 2.304 -17.364 -7.860 1.00 0.00 C ATOM 163 O CYS A 13 2.338 -17.782 -6.706 1.00 0.00 O ATOM 164 CB CYS A 13 1.028 -15.262 -7.686 1.00 0.00 C ATOM 165 SG CYS A 13 0.944 -15.099 -5.863 1.00 0.00 S ATOM 0 H CYS A 13 1.752 -15.568 -10.138 1.00 0.00 H new ATOM 0 HA CYS A 13 3.167 -15.379 -7.627 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.912 -14.279 -8.143 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.197 -15.875 -8.033 1.00 0.00 H new ATOM 170 N LEU A 14 2.217 -18.182 -8.921 1.00 0.00 N ATOM 171 CA LEU A 14 2.145 -19.608 -8.734 1.00 0.00 C ATOM 172 C LEU A 14 3.560 -20.139 -8.724 1.00 0.00 C ATOM 173 O LEU A 14 3.781 -21.338 -8.560 1.00 0.00 O ATOM 174 CB LEU A 14 1.371 -20.318 -9.852 1.00 0.00 C ATOM 175 CG LEU A 14 -0.117 -19.935 -9.861 1.00 0.00 C ATOM 176 CD1 LEU A 14 -0.765 -20.244 -11.213 1.00 0.00 C ATOM 177 CD2 LEU A 14 -0.877 -20.612 -8.708 1.00 0.00 C ATOM 0 H LEU A 14 2.196 -17.872 -9.892 1.00 0.00 H new ATOM 0 HA LEU A 14 1.617 -19.801 -7.800 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.815 -20.067 -10.815 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.466 -21.397 -9.729 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.179 -18.858 -9.707 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.817 -19.961 -11.185 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.258 -19.681 -11.997 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.681 -21.311 -11.421 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.927 -20.320 -8.743 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.798 -21.695 -8.806 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.446 -20.302 -7.756 1.00 0.00 H new ATOM 189 N LEU A 15 4.552 -19.238 -8.904 1.00 0.00 N ATOM 190 CA LEU A 15 5.930 -19.667 -8.902 1.00 0.00 C ATOM 191 C LEU A 15 6.551 -19.133 -7.642 1.00 0.00 C ATOM 192 O LEU A 15 6.302 -18.000 -7.245 1.00 0.00 O ATOM 193 CB LEU A 15 6.738 -19.144 -10.102 1.00 0.00 C ATOM 194 CG LEU A 15 6.320 -19.804 -11.425 1.00 0.00 C ATOM 195 CD1 LEU A 15 6.991 -19.124 -12.627 1.00 0.00 C ATOM 196 CD2 LEU A 15 6.603 -21.316 -11.411 1.00 0.00 C ATOM 0 H LEU A 15 4.410 -18.238 -9.048 1.00 0.00 H new ATOM 0 HA LEU A 15 5.948 -20.755 -8.964 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.608 -18.065 -10.181 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.799 -19.325 -9.928 1.00 0.00 H new ATOM 0 HG LEU A 15 5.243 -19.671 -11.530 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.674 -19.615 -13.547 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.702 -18.073 -12.659 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.074 -19.200 -12.530 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.296 -21.752 -12.361 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.669 -21.485 -11.262 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.045 -21.783 -10.600 1.00 0.00 H new ATOM 208 N THR A 16 7.393 -19.963 -6.989 1.00 0.00 N ATOM 209 CA THR A 16 8.026 -19.539 -5.754 1.00 0.00 C ATOM 210 C THR A 16 9.373 -18.946 -6.100 1.00 0.00 C ATOM 211 O THR A 16 9.993 -18.272 -5.282 1.00 0.00 O ATOM 212 CB THR A 16 8.257 -20.681 -4.784 1.00 0.00 C ATOM 213 OG1 THR A 16 7.033 -21.370 -4.545 1.00 0.00 O ATOM 214 CG2 THR A 16 8.810 -20.114 -3.469 1.00 0.00 C ATOM 0 H THR A 16 7.636 -20.904 -7.298 1.00 0.00 H new ATOM 0 HA THR A 16 7.361 -18.823 -5.272 1.00 0.00 H new ATOM 0 HB THR A 16 8.974 -21.385 -5.207 1.00 0.00 H new ATOM 0 HG1 THR A 16 7.190 -22.108 -3.919 1.00 0.00 H new ATOM 0 HG21 THR A 16 8.979 -20.928 -2.764 1.00 0.00 H new ATOM 0 HG22 THR A 16 9.751 -19.599 -3.662 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.092 -19.411 -3.046 1.00 0.00 H new ATOM 222 N HIS A 17 9.848 -19.188 -7.338 1.00 0.00 N ATOM 223 CA HIS A 17 11.144 -18.663 -7.728 1.00 0.00 C ATOM 224 C HIS A 17 10.920 -17.375 -8.484 1.00 0.00 C ATOM 225 O HIS A 17 11.864 -16.782 -9.003 1.00 0.00 O ATOM 226 CB HIS A 17 11.934 -19.614 -8.645 1.00 0.00 C ATOM 227 CG HIS A 17 12.360 -20.883 -7.962 1.00 0.00 C ATOM 228 ND1 HIS A 17 12.836 -21.954 -8.715 1.00 0.00 N ATOM 229 CD2 HIS A 17 12.365 -21.199 -6.635 1.00 0.00 C ATOM 230 CE1 HIS A 17 13.115 -22.884 -7.816 1.00 0.00 C ATOM 231 NE2 HIS A 17 12.850 -22.479 -6.556 1.00 0.00 N ATOM 0 H HIS A 17 9.362 -19.727 -8.055 1.00 0.00 H new ATOM 0 HA HIS A 17 11.725 -18.524 -6.817 1.00 0.00 H new ATOM 0 HB2 HIS A 17 11.321 -19.864 -9.511 1.00 0.00 H new ATOM 0 HB3 HIS A 17 12.818 -19.096 -9.018 1.00 0.00 H new ATOM 0 HD2 HIS A 17 12.051 -20.570 -5.815 1.00 0.00 H new ATOM 0 HE1 HIS A 17 13.511 -23.858 -8.063 1.00 0.00 H new ATOM 0 HE2 HIS A 17 12.985 -23.023 -5.704 1.00 0.00 H new ATOM 239 N ARG A 18 9.653 -16.914 -8.560 1.00 0.00 N ATOM 240 CA ARG A 18 9.379 -15.685 -9.275 1.00 0.00 C ATOM 241 C ARG A 18 8.538 -14.804 -8.384 1.00 0.00 C ATOM 242 O ARG A 18 8.283 -13.647 -8.706 1.00 0.00 O ATOM 243 CB ARG A 18 8.606 -15.905 -10.579 1.00 0.00 C ATOM 244 CG ARG A 18 9.464 -16.558 -11.669 1.00 0.00 C ATOM 245 CD ARG A 18 10.379 -15.552 -12.381 1.00 0.00 C ATOM 246 NE ARG A 18 9.536 -14.678 -13.247 1.00 0.00 N ATOM 247 CZ ARG A 18 10.115 -13.707 -14.013 1.00 0.00 C ATOM 248 NH1 ARG A 18 11.469 -13.535 -13.988 1.00 0.00 N ATOM 249 NH2 ARG A 18 9.340 -12.909 -14.804 1.00 0.00 N ATOM 0 H ARG A 18 8.840 -17.368 -8.145 1.00 0.00 H new ATOM 0 HA ARG A 18 10.339 -15.236 -9.531 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.737 -16.533 -10.381 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.232 -14.948 -10.941 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.072 -17.346 -11.224 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.813 -17.034 -12.402 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.922 -14.952 -11.651 1.00 0.00 H new ATOM 0 HD3 ARG A 18 11.123 -16.075 -12.981 1.00 0.00 H new ATOM 0 HE ARG A 18 8.524 -14.806 -13.267 1.00 0.00 H new ATOM 0 HH11 ARG A 18 12.048 -14.132 -13.397 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.902 -12.810 -14.560 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.328 -13.038 -14.823 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.773 -12.184 -15.376 1.00 0.00 H new ATOM 263 N LYS A 19 8.088 -15.345 -7.227 1.00 0.00 N ATOM 264 CA LYS A 19 7.272 -14.555 -6.333 1.00 0.00 C ATOM 265 C LYS A 19 8.170 -13.524 -5.690 1.00 0.00 C ATOM 266 O LYS A 19 7.708 -12.483 -5.237 1.00 0.00 O ATOM 267 CB LYS A 19 6.618 -15.382 -5.212 1.00 0.00 C ATOM 268 CG LYS A 19 7.618 -15.826 -4.144 1.00 0.00 C ATOM 269 CD LYS A 19 6.979 -16.715 -3.086 1.00 0.00 C ATOM 270 CE LYS A 19 7.893 -16.944 -1.881 1.00 0.00 C ATOM 271 NZ LYS A 19 7.231 -17.821 -0.889 1.00 0.00 N ATOM 0 H LYS A 19 8.279 -16.297 -6.915 1.00 0.00 H new ATOM 0 HA LYS A 19 6.467 -14.114 -6.921 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.831 -14.792 -4.743 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.142 -16.261 -5.646 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.439 -16.363 -4.619 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.048 -14.947 -3.665 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.047 -16.261 -2.749 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.723 -17.676 -3.531 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.829 -17.396 -2.208 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.144 -15.989 -1.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.883 -18.008 -0.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.376 -17.352 -0.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.968 -18.720 -1.341 1.00 0.00 H new ATOM 285 N GLN A 20 9.488 -13.812 -5.638 1.00 0.00 N ATOM 286 CA GLN A 20 10.412 -12.877 -5.034 1.00 0.00 C ATOM 287 C GLN A 20 10.519 -11.681 -5.952 1.00 0.00 C ATOM 288 O GLN A 20 10.535 -10.537 -5.501 1.00 0.00 O ATOM 289 CB GLN A 20 11.828 -13.456 -4.840 1.00 0.00 C ATOM 290 CG GLN A 20 11.872 -14.569 -3.781 1.00 0.00 C ATOM 291 CD GLN A 20 11.481 -13.968 -2.438 1.00 0.00 C ATOM 292 OE1 GLN A 20 11.993 -12.927 -2.038 1.00 0.00 O ATOM 293 NE2 GLN A 20 10.548 -14.642 -1.721 1.00 0.00 N ATOM 0 H GLN A 20 9.911 -14.666 -6.001 1.00 0.00 H new ATOM 0 HA GLN A 20 10.027 -12.624 -4.046 1.00 0.00 H new ATOM 0 HB2 GLN A 20 12.189 -13.849 -5.790 1.00 0.00 H new ATOM 0 HB3 GLN A 20 12.507 -12.655 -4.548 1.00 0.00 H new ATOM 0 HG2 GLN A 20 11.189 -15.375 -4.049 1.00 0.00 H new ATOM 0 HG3 GLN A 20 12.871 -15.002 -3.727 1.00 0.00 H new ATOM 0 HE21 GLN A 20 10.147 -15.504 -2.089 1.00 0.00 H new ATOM 0 HE22 GLN A 20 10.248 -14.287 -0.813 1.00 0.00 H new ATOM 302 N GLY A 21 10.596 -11.937 -7.280 1.00 0.00 N ATOM 303 CA GLY A 21 10.708 -10.844 -8.225 1.00 0.00 C ATOM 304 C GLY A 21 9.367 -10.178 -8.314 1.00 0.00 C ATOM 305 O GLY A 21 9.265 -8.952 -8.282 1.00 0.00 O ATOM 0 H GLY A 21 10.582 -12.869 -7.694 1.00 0.00 H new ATOM 0 HA2 GLY A 21 11.467 -10.133 -7.899 1.00 0.00 H new ATOM 0 HA3 GLY A 21 11.017 -11.214 -9.203 1.00 0.00 H new ATOM 309 N CYS A 22 8.296 -10.989 -8.426 1.00 0.00 N ATOM 310 CA CYS A 22 6.968 -10.429 -8.528 1.00 0.00 C ATOM 311 C CYS A 22 6.259 -10.748 -7.260 1.00 0.00 C ATOM 312 O CYS A 22 5.598 -11.773 -7.149 1.00 0.00 O ATOM 313 CB CYS A 22 6.151 -11.012 -9.687 1.00 0.00 C ATOM 314 SG CYS A 22 6.886 -10.590 -11.285 1.00 0.00 S ATOM 0 H CYS A 22 8.339 -12.008 -8.446 1.00 0.00 H new ATOM 0 HA CYS A 22 7.067 -9.359 -8.710 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.093 -12.096 -9.585 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.130 -10.633 -9.642 1.00 0.00 H new ATOM 319 N GLN A 23 6.379 -9.854 -6.267 1.00 0.00 N ATOM 320 CA GLN A 23 5.732 -10.086 -5.001 1.00 0.00 C ATOM 321 C GLN A 23 4.494 -9.221 -4.957 1.00 0.00 C ATOM 322 O GLN A 23 3.520 -9.546 -4.284 1.00 0.00 O ATOM 323 CB GLN A 23 6.621 -9.716 -3.796 1.00 0.00 C ATOM 324 CG GLN A 23 6.542 -8.225 -3.434 1.00 0.00 C ATOM 325 CD GLN A 23 7.750 -7.877 -2.581 1.00 0.00 C ATOM 326 OE1 GLN A 23 7.687 -7.895 -1.357 1.00 0.00 O ATOM 327 NE2 GLN A 23 8.886 -7.551 -3.248 1.00 0.00 N ATOM 0 H GLN A 23 6.910 -8.986 -6.329 1.00 0.00 H new ATOM 0 HA GLN A 23 5.507 -11.150 -4.926 1.00 0.00 H new ATOM 0 HB2 GLN A 23 6.322 -10.311 -2.933 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.655 -9.977 -4.020 1.00 0.00 H new ATOM 0 HG2 GLN A 23 6.527 -7.615 -4.337 1.00 0.00 H new ATOM 0 HG3 GLN A 23 5.620 -8.014 -2.891 1.00 0.00 H new ATOM 0 HE21 GLN A 23 8.896 -7.548 -4.268 1.00 0.00 H new ATOM 0 HE22 GLN A 23 9.730 -7.309 -2.729 1.00 0.00 H new ATOM 336 N LYS A 24 4.523 -8.092 -5.692 1.00 0.00 N ATOM 337 CA LYS A 24 3.383 -7.195 -5.702 1.00 0.00 C ATOM 338 C LYS A 24 2.267 -7.865 -6.469 1.00 0.00 C ATOM 339 O LYS A 24 1.098 -7.749 -6.111 1.00 0.00 O ATOM 340 CB LYS A 24 3.678 -5.846 -6.383 1.00 0.00 C ATOM 341 CG LYS A 24 2.483 -4.893 -6.345 1.00 0.00 C ATOM 342 CD LYS A 24 2.783 -3.552 -7.015 1.00 0.00 C ATOM 343 CE LYS A 24 1.586 -2.602 -6.985 1.00 0.00 C ATOM 344 NZ LYS A 24 1.928 -1.319 -7.641 1.00 0.00 N ATOM 0 H LYS A 24 5.310 -7.796 -6.269 1.00 0.00 H new ATOM 0 HA LYS A 24 3.120 -6.991 -4.664 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.530 -5.374 -5.892 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.965 -6.022 -7.420 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.633 -5.361 -6.841 1.00 0.00 H new ATOM 0 HG3 LYS A 24 2.192 -4.721 -5.309 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.629 -3.081 -6.515 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.080 -3.725 -8.049 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.737 -3.061 -7.491 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.283 -2.421 -5.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.105 -0.684 -7.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.725 -0.875 -7.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.195 -1.495 -8.631 1.00 0.00 H new ATOM 358 N THR A 25 2.622 -8.586 -7.549 1.00 0.00 N ATOM 359 CA THR A 25 1.602 -9.239 -8.354 1.00 0.00 C ATOM 360 C THR A 25 1.208 -10.513 -7.654 1.00 0.00 C ATOM 361 O THR A 25 0.144 -11.073 -7.913 1.00 0.00 O ATOM 362 CB THR A 25 2.076 -9.595 -9.756 1.00 0.00 C ATOM 363 OG1 THR A 25 0.987 -9.521 -10.671 1.00 0.00 O ATOM 364 CG2 THR A 25 2.662 -11.018 -9.745 1.00 0.00 C ATOM 0 H THR A 25 3.581 -8.722 -7.869 1.00 0.00 H new ATOM 0 HA THR A 25 0.771 -8.542 -8.462 1.00 0.00 H new ATOM 0 HB THR A 25 2.844 -8.889 -10.072 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.300 -9.750 -11.571 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.003 -11.279 -10.747 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.503 -11.060 -9.053 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.895 -11.725 -9.428 1.00 0.00 H new ATOM 372 N CYS A 26 2.070 -10.995 -6.743 1.00 0.00 N ATOM 373 CA CYS A 26 1.765 -12.215 -6.037 1.00 0.00 C ATOM 374 C CYS A 26 0.797 -11.859 -4.929 1.00 0.00 C ATOM 375 O CYS A 26 -0.094 -12.636 -4.597 1.00 0.00 O ATOM 376 CB CYS A 26 3.009 -12.874 -5.405 1.00 0.00 C ATOM 377 SG CYS A 26 2.844 -14.698 -5.286 1.00 0.00 S ATOM 0 H CYS A 26 2.958 -10.559 -6.494 1.00 0.00 H new ATOM 0 HA CYS A 26 1.352 -12.929 -6.749 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.889 -12.629 -5.999 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.171 -12.460 -4.410 1.00 0.00 H new ATOM 382 N GLY A 27 0.964 -10.653 -4.338 1.00 0.00 N ATOM 383 CA GLY A 27 0.073 -10.236 -3.274 1.00 0.00 C ATOM 384 C GLY A 27 0.796 -10.441 -1.977 1.00 0.00 C ATOM 385 O GLY A 27 0.204 -10.353 -0.904 1.00 0.00 O ATOM 0 H GLY A 27 1.691 -9.981 -4.583 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -0.207 -9.190 -3.396 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.849 -10.817 -3.296 1.00 0.00 H new ATOM 389 N LEU A 28 2.114 -10.723 -2.055 1.00 0.00 N ATOM 390 CA LEU A 28 2.887 -10.934 -0.849 1.00 0.00 C ATOM 391 C LEU A 28 2.912 -9.628 -0.102 1.00 0.00 C ATOM 392 O LEU A 28 2.829 -9.596 1.123 1.00 0.00 O ATOM 393 CB LEU A 28 4.344 -11.352 -1.120 1.00 0.00 C ATOM 394 CG LEU A 28 4.454 -12.771 -1.695 1.00 0.00 C ATOM 395 CD1 LEU A 28 5.878 -13.063 -2.191 1.00 0.00 C ATOM 396 CD2 LEU A 28 3.990 -13.825 -0.675 1.00 0.00 C ATOM 0 H LEU A 28 2.640 -10.805 -2.925 1.00 0.00 H new ATOM 0 HA LEU A 28 2.419 -11.744 -0.290 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.797 -10.646 -1.816 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.913 -11.295 -0.192 1.00 0.00 H new ATOM 0 HG LEU A 28 3.787 -12.830 -2.555 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.923 -14.075 -2.592 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.144 -12.351 -2.972 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.579 -12.970 -1.361 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.080 -14.819 -1.113 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.611 -13.764 0.219 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.950 -13.639 -0.408 1.00 0.00 H new ATOM 408 N CYS A 29 3.034 -8.511 -0.849 1.00 0.00 N ATOM 409 CA CYS A 29 3.067 -7.216 -0.212 1.00 0.00 C ATOM 410 C CYS A 29 2.368 -6.235 -1.155 1.00 0.00 C ATOM 411 O CYS A 29 1.367 -5.606 -0.720 1.00 0.00 O ATOM 412 CB CYS A 29 4.498 -6.696 0.042 1.00 0.00 C ATOM 413 SG CYS A 29 4.482 -5.118 0.943 1.00 0.00 S ATOM 414 OXT CYS A 29 2.829 -6.106 -2.323 1.00 0.00 O ATOM 0 H CYS A 29 3.108 -8.496 -1.866 1.00 0.00 H new ATOM 0 HA CYS A 29 2.581 -7.304 0.759 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.060 -7.436 0.612 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.014 -6.568 -0.909 1.00 0.00 H new ATOM 0 HG CYS A 29 5.703 -4.717 1.138 1.00 0.00 H new