USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 206 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= -0.0751 X(o=-0.075,f=0) USER MOD Single : A 1 CYS N :NH3+ -153:sc= 0.684 (180deg=0.184) USER MOD Single : A 3 ASN : amide:sc= -0.339 K(o=-0.34,f=-0.84) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0.0354 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=-0.00369 K(o=-0.0037,f=-0.62) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0145) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.908 -1.240 -1.143 1.00 0.00 N ATOM 2 CA CYS A 1 6.582 -2.470 -1.667 1.00 0.00 C ATOM 3 C CYS A 1 6.027 -2.831 -3.020 1.00 0.00 C ATOM 4 O CYS A 1 4.844 -3.128 -3.162 1.00 0.00 O ATOM 5 CB CYS A 1 6.353 -3.668 -0.710 1.00 0.00 C ATOM 6 SG CYS A 1 4.623 -3.747 -0.134 1.00 0.00 S ATOM 0 H1 CYS A 1 6.550 -0.743 -0.493 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.665 -0.613 -1.936 1.00 0.00 H new ATOM 0 H3 CYS A 1 5.041 -1.509 -0.636 1.00 0.00 H new ATOM 0 HA CYS A 1 7.649 -2.259 -1.743 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.610 -4.596 -1.220 1.00 0.00 H new ATOM 0 HB3 CYS A 1 7.019 -3.581 0.148 1.00 0.00 H new ATOM 13 N GLU A 2 6.898 -2.810 -4.052 1.00 0.00 N ATOM 14 CA GLU A 2 6.455 -3.141 -5.382 1.00 0.00 C ATOM 15 C GLU A 2 7.308 -4.267 -5.861 1.00 0.00 C ATOM 16 O GLU A 2 8.178 -4.756 -5.142 1.00 0.00 O ATOM 17 CB GLU A 2 6.598 -1.980 -6.381 1.00 0.00 C ATOM 18 CG GLU A 2 5.609 -0.853 -6.104 1.00 0.00 C ATOM 19 CD GLU A 2 5.930 0.313 -7.033 1.00 0.00 C ATOM 20 OE1 GLU A 2 7.028 0.293 -7.651 1.00 0.00 O ATOM 21 OE2 GLU A 2 5.082 1.238 -7.134 1.00 0.00 O ATOM 0 H GLU A 2 7.886 -2.570 -3.973 1.00 0.00 H new ATOM 0 HA GLU A 2 5.395 -3.391 -5.331 1.00 0.00 H new ATOM 0 HB2 GLU A 2 7.614 -1.588 -6.336 1.00 0.00 H new ATOM 0 HB3 GLU A 2 6.445 -2.354 -7.393 1.00 0.00 H new ATOM 0 HG2 GLU A 2 4.588 -1.197 -6.267 1.00 0.00 H new ATOM 0 HG3 GLU A 2 5.677 -0.537 -5.063 1.00 0.00 H new ATOM 28 N ASN A 3 7.067 -4.708 -7.109 1.00 0.00 N ATOM 29 CA ASN A 3 7.848 -5.791 -7.657 1.00 0.00 C ATOM 30 C ASN A 3 9.181 -5.207 -8.062 1.00 0.00 C ATOM 31 O ASN A 3 9.300 -4.006 -8.301 1.00 0.00 O ATOM 32 CB ASN A 3 7.202 -6.453 -8.903 1.00 0.00 C ATOM 33 CG ASN A 3 6.366 -5.467 -9.718 1.00 0.00 C ATOM 34 OD1 ASN A 3 6.792 -4.351 -9.991 1.00 0.00 O ATOM 35 ND2 ASN A 3 5.136 -5.897 -10.117 1.00 0.00 N ATOM 0 H ASN A 3 6.352 -4.331 -7.731 1.00 0.00 H new ATOM 0 HA ASN A 3 7.930 -6.570 -6.899 1.00 0.00 H new ATOM 0 HB2 ASN A 3 7.985 -6.872 -9.536 1.00 0.00 H new ATOM 0 HB3 ASN A 3 6.572 -7.283 -8.584 1.00 0.00 H new ATOM 0 HD21 ASN A 3 4.533 -5.282 -10.664 1.00 0.00 H new ATOM 0 HD22 ASN A 3 4.818 -6.834 -9.869 1.00 0.00 H new ATOM 42 N THR A 4 10.222 -6.067 -8.146 1.00 0.00 N ATOM 43 CA THR A 4 11.539 -5.581 -8.517 1.00 0.00 C ATOM 44 C THR A 4 11.758 -5.896 -9.975 1.00 0.00 C ATOM 45 O THR A 4 12.786 -5.537 -10.549 1.00 0.00 O ATOM 46 CB THR A 4 12.659 -6.225 -7.729 1.00 0.00 C ATOM 47 OG1 THR A 4 12.617 -7.645 -7.888 1.00 0.00 O ATOM 48 CG2 THR A 4 12.497 -5.852 -6.250 1.00 0.00 C ATOM 0 H THR A 4 10.165 -7.069 -7.965 1.00 0.00 H new ATOM 0 HA THR A 4 11.563 -4.512 -8.306 1.00 0.00 H new ATOM 0 HB THR A 4 13.622 -5.868 -8.095 1.00 0.00 H new ATOM 0 HG1 THR A 4 13.346 -8.053 -7.376 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.298 -6.310 -5.669 1.00 0.00 H new ATOM 0 HG22 THR A 4 12.543 -4.768 -6.141 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.534 -6.212 -5.887 1.00 0.00 H new ATOM 56 N ILE A 5 10.783 -6.581 -10.608 1.00 0.00 N ATOM 57 CA ILE A 5 10.930 -6.920 -12.007 1.00 0.00 C ATOM 58 C ILE A 5 9.636 -6.582 -12.686 1.00 0.00 C ATOM 59 O ILE A 5 8.609 -6.390 -12.035 1.00 0.00 O ATOM 60 CB ILE A 5 11.220 -8.381 -12.243 1.00 0.00 C ATOM 61 CG1 ILE A 5 10.133 -9.259 -11.595 1.00 0.00 C ATOM 62 CG2 ILE A 5 12.620 -8.681 -11.684 1.00 0.00 C ATOM 63 CD1 ILE A 5 10.270 -10.732 -11.974 1.00 0.00 C ATOM 0 H ILE A 5 9.915 -6.895 -10.173 1.00 0.00 H new ATOM 0 HA ILE A 5 11.779 -6.360 -12.400 1.00 0.00 H new ATOM 0 HB ILE A 5 11.205 -8.611 -13.308 1.00 0.00 H new ATOM 0 HG12 ILE A 5 10.188 -9.159 -10.511 1.00 0.00 H new ATOM 0 HG13 ILE A 5 9.150 -8.899 -11.899 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.857 -9.733 -11.841 1.00 0.00 H new ATOM 0 HG22 ILE A 5 13.357 -8.063 -12.197 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.641 -8.460 -10.617 1.00 0.00 H new ATOM 0 HD11 ILE A 5 9.480 -11.307 -11.491 1.00 0.00 H new ATOM 0 HD12 ILE A 5 10.187 -10.839 -13.056 1.00 0.00 H new ATOM 0 HD13 ILE A 5 11.241 -11.103 -11.646 1.00 0.00 H new ATOM 75 N SER A 6 9.669 -6.500 -14.038 1.00 0.00 N ATOM 76 CA SER A 6 8.469 -6.177 -14.778 1.00 0.00 C ATOM 77 C SER A 6 8.045 -7.428 -15.494 1.00 0.00 C ATOM 78 O SER A 6 8.697 -8.467 -15.395 1.00 0.00 O ATOM 79 CB SER A 6 8.680 -5.070 -15.831 1.00 0.00 C ATOM 80 OG SER A 6 7.429 -4.502 -16.200 1.00 0.00 O ATOM 0 H SER A 6 10.501 -6.652 -14.608 1.00 0.00 H new ATOM 0 HA SER A 6 7.724 -5.809 -14.073 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.336 -4.297 -15.431 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.174 -5.483 -16.710 1.00 0.00 H new ATOM 0 HG SER A 6 7.573 -3.799 -16.868 1.00 0.00 H new ATOM 86 N GLY A 7 6.918 -7.346 -16.247 1.00 0.00 N ATOM 87 CA GLY A 7 6.438 -8.508 -16.965 1.00 0.00 C ATOM 88 C GLY A 7 5.901 -9.459 -15.945 1.00 0.00 C ATOM 89 O GLY A 7 5.997 -10.675 -16.099 1.00 0.00 O ATOM 0 H GLY A 7 6.353 -6.504 -16.358 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.662 -8.228 -17.678 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.244 -8.969 -17.536 1.00 0.00 H new ATOM 93 N CYS A 8 5.315 -8.908 -14.864 1.00 0.00 N ATOM 94 CA CYS A 8 4.778 -9.747 -13.821 1.00 0.00 C ATOM 95 C CYS A 8 3.444 -10.246 -14.280 1.00 0.00 C ATOM 96 O CYS A 8 2.728 -9.569 -15.015 1.00 0.00 O ATOM 97 CB CYS A 8 4.575 -9.008 -12.490 1.00 0.00 C ATOM 98 SG CYS A 8 6.158 -8.669 -11.682 1.00 0.00 S ATOM 0 H CYS A 8 5.211 -7.905 -14.708 1.00 0.00 H new ATOM 0 HA CYS A 8 5.494 -10.549 -13.641 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.047 -8.071 -12.668 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.948 -9.607 -11.830 1.00 0.00 H new ATOM 103 N SER A 9 3.084 -11.468 -13.838 1.00 0.00 N ATOM 104 CA SER A 9 1.818 -12.040 -14.216 1.00 0.00 C ATOM 105 C SER A 9 1.250 -12.679 -12.982 1.00 0.00 C ATOM 106 O SER A 9 1.974 -12.977 -12.037 1.00 0.00 O ATOM 107 CB SER A 9 1.931 -13.121 -15.308 1.00 0.00 C ATOM 108 OG SER A 9 2.463 -12.556 -16.500 1.00 0.00 O ATOM 0 H SER A 9 3.656 -12.054 -13.229 1.00 0.00 H new ATOM 0 HA SER A 9 1.193 -11.246 -14.625 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.572 -13.932 -14.963 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.950 -13.552 -15.507 1.00 0.00 H new ATOM 0 HG SER A 9 2.533 -13.250 -17.188 1.00 0.00 H new ATOM 114 N ARG A 10 -0.078 -12.908 -12.973 1.00 0.00 N ATOM 115 CA ARG A 10 -0.705 -13.520 -11.815 1.00 0.00 C ATOM 116 C ARG A 10 -0.263 -14.965 -11.765 1.00 0.00 C ATOM 117 O ARG A 10 -0.357 -15.620 -10.727 1.00 0.00 O ATOM 118 CB ARG A 10 -2.245 -13.493 -11.867 1.00 0.00 C ATOM 119 CG ARG A 10 -2.814 -14.336 -13.015 1.00 0.00 C ATOM 120 CD ARG A 10 -4.347 -14.330 -13.041 1.00 0.00 C ATOM 121 NE ARG A 10 -4.840 -15.050 -11.830 1.00 0.00 N ATOM 122 CZ ARG A 10 -6.179 -15.097 -11.560 1.00 0.00 C ATOM 123 NH1 ARG A 10 -7.067 -14.487 -12.396 1.00 0.00 N ATOM 124 NH2 ARG A 10 -6.628 -15.755 -10.452 1.00 0.00 N ATOM 0 H ARG A 10 -0.712 -12.681 -13.739 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.402 -12.951 -10.936 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.643 -13.860 -10.921 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.583 -12.462 -11.977 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.436 -13.955 -13.964 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.459 -15.362 -12.919 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.722 -13.307 -13.053 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.713 -14.815 -13.946 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.177 -15.507 -11.204 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.732 -13.995 -13.224 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.066 -14.523 -12.193 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.964 -16.211 -9.826 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.627 -15.790 -10.250 1.00 0.00 H new ATOM 138 N ALA A 11 0.237 -15.486 -12.905 1.00 0.00 N ATOM 139 CA ALA A 11 0.676 -16.867 -12.945 1.00 0.00 C ATOM 140 C ALA A 11 2.056 -16.926 -12.334 1.00 0.00 C ATOM 141 O ALA A 11 2.583 -18.004 -12.072 1.00 0.00 O ATOM 142 CB ALA A 11 0.764 -17.436 -14.371 1.00 0.00 C ATOM 0 H ALA A 11 0.339 -14.974 -13.781 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.057 -17.463 -12.402 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.098 -18.473 -14.329 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.218 -17.390 -14.842 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.474 -16.849 -14.954 1.00 0.00 H new ATOM 148 N ASP A 12 2.667 -15.746 -12.092 1.00 0.00 N ATOM 149 CA ASP A 12 3.991 -15.723 -11.511 1.00 0.00 C ATOM 150 C ASP A 12 3.825 -15.888 -10.016 1.00 0.00 C ATOM 151 O ASP A 12 4.788 -16.136 -9.299 1.00 0.00 O ATOM 152 CB ASP A 12 4.748 -14.400 -11.769 1.00 0.00 C ATOM 153 CG ASP A 12 6.013 -14.614 -12.590 1.00 0.00 C ATOM 154 OD1 ASP A 12 6.402 -15.794 -12.783 1.00 0.00 O ATOM 155 OD2 ASP A 12 6.605 -13.597 -13.036 1.00 0.00 O ATOM 0 H ASP A 12 2.264 -14.830 -12.290 1.00 0.00 H new ATOM 0 HA ASP A 12 4.576 -16.521 -11.969 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.092 -13.703 -12.290 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.009 -13.940 -10.816 1.00 0.00 H new ATOM 160 N CYS A 13 2.573 -15.747 -9.528 1.00 0.00 N ATOM 161 CA CYS A 13 2.317 -15.891 -8.104 1.00 0.00 C ATOM 162 C CYS A 13 2.268 -17.365 -7.813 1.00 0.00 C ATOM 163 O CYS A 13 2.356 -17.787 -6.663 1.00 0.00 O ATOM 164 CB CYS A 13 0.969 -15.273 -7.663 1.00 0.00 C ATOM 165 SG CYS A 13 0.864 -15.074 -5.844 1.00 0.00 S ATOM 0 H CYS A 13 1.751 -15.539 -10.095 1.00 0.00 H new ATOM 0 HA CYS A 13 3.105 -15.369 -7.562 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.842 -14.302 -8.141 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.151 -15.906 -8.006 1.00 0.00 H new ATOM 170 N LEU A 14 2.126 -18.180 -8.874 1.00 0.00 N ATOM 171 CA LEU A 14 2.060 -19.607 -8.691 1.00 0.00 C ATOM 172 C LEU A 14 3.479 -20.125 -8.667 1.00 0.00 C ATOM 173 O LEU A 14 3.716 -21.304 -8.407 1.00 0.00 O ATOM 174 CB LEU A 14 1.306 -20.320 -9.821 1.00 0.00 C ATOM 175 CG LEU A 14 -0.179 -19.930 -9.865 1.00 0.00 C ATOM 176 CD1 LEU A 14 -0.796 -20.230 -11.235 1.00 0.00 C ATOM 177 CD2 LEU A 14 -0.970 -20.608 -8.735 1.00 0.00 C ATOM 0 H LEU A 14 2.058 -17.865 -9.842 1.00 0.00 H new ATOM 0 HA LEU A 14 1.521 -19.807 -7.765 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.772 -20.077 -10.776 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.393 -21.399 -9.689 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.239 -18.853 -9.707 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.847 -19.942 -11.232 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.268 -19.666 -12.003 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.713 -21.296 -11.446 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.017 -20.311 -8.795 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.894 -21.691 -8.836 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.561 -20.304 -7.771 1.00 0.00 H new ATOM 189 N LEU A 15 4.457 -19.232 -8.941 1.00 0.00 N ATOM 190 CA LEU A 15 5.839 -19.645 -8.934 1.00 0.00 C ATOM 191 C LEU A 15 6.455 -19.068 -7.693 1.00 0.00 C ATOM 192 O LEU A 15 6.213 -17.918 -7.345 1.00 0.00 O ATOM 193 CB LEU A 15 6.636 -19.139 -10.150 1.00 0.00 C ATOM 194 CG LEU A 15 6.055 -19.635 -11.485 1.00 0.00 C ATOM 195 CD1 LEU A 15 6.849 -19.085 -12.681 1.00 0.00 C ATOM 196 CD2 LEU A 15 5.978 -21.172 -11.526 1.00 0.00 C ATOM 0 H LEU A 15 4.300 -18.249 -9.162 1.00 0.00 H new ATOM 0 HA LEU A 15 5.872 -20.734 -8.969 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.647 -18.049 -10.145 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.672 -19.468 -10.064 1.00 0.00 H new ATOM 0 HG LEU A 15 5.038 -19.252 -11.561 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.412 -19.455 -13.609 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.813 -17.996 -12.672 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.886 -19.414 -12.612 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.563 -21.490 -12.482 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.978 -21.590 -11.407 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.338 -21.526 -10.717 1.00 0.00 H new ATOM 208 N THR A 16 7.284 -19.875 -6.998 1.00 0.00 N ATOM 209 CA THR A 16 7.908 -19.403 -5.786 1.00 0.00 C ATOM 210 C THR A 16 9.293 -18.933 -6.132 1.00 0.00 C ATOM 211 O THR A 16 10.010 -18.405 -5.283 1.00 0.00 O ATOM 212 CB THR A 16 8.031 -20.471 -4.729 1.00 0.00 C ATOM 213 OG1 THR A 16 8.768 -21.583 -5.239 1.00 0.00 O ATOM 214 CG2 THR A 16 6.626 -20.914 -4.313 1.00 0.00 C ATOM 0 H THR A 16 7.521 -20.831 -7.263 1.00 0.00 H new ATOM 0 HA THR A 16 7.281 -18.609 -5.380 1.00 0.00 H new ATOM 0 HB THR A 16 8.563 -20.075 -3.864 1.00 0.00 H new ATOM 0 HG1 THR A 16 8.844 -22.271 -4.545 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.700 -21.687 -3.548 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.078 -20.060 -3.914 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.098 -21.311 -5.180 1.00 0.00 H new ATOM 222 N HIS A 17 9.700 -19.117 -7.403 1.00 0.00 N ATOM 223 CA HIS A 17 11.023 -18.697 -7.802 1.00 0.00 C ATOM 224 C HIS A 17 10.877 -17.405 -8.559 1.00 0.00 C ATOM 225 O HIS A 17 11.853 -16.865 -9.078 1.00 0.00 O ATOM 226 CB HIS A 17 11.732 -19.708 -8.721 1.00 0.00 C ATOM 227 CG HIS A 17 12.019 -21.023 -8.051 1.00 0.00 C ATOM 228 ND1 HIS A 17 12.676 -22.032 -8.750 1.00 0.00 N ATOM 229 CD2 HIS A 17 11.729 -21.439 -6.784 1.00 0.00 C ATOM 230 CE1 HIS A 17 12.762 -23.026 -7.882 1.00 0.00 C ATOM 231 NE2 HIS A 17 12.208 -22.718 -6.690 1.00 0.00 N ATOM 0 H HIS A 17 9.138 -19.543 -8.140 1.00 0.00 H new ATOM 0 HA HIS A 17 11.628 -18.600 -6.900 1.00 0.00 H new ATOM 0 HB2 HIS A 17 11.113 -19.884 -9.601 1.00 0.00 H new ATOM 0 HB3 HIS A 17 12.669 -19.275 -9.071 1.00 0.00 H new ATOM 0 HD2 HIS A 17 11.225 -20.875 -6.013 1.00 0.00 H new ATOM 0 HE1 HIS A 17 13.224 -23.977 -8.102 1.00 0.00 H new ATOM 0 HE2 HIS A 17 12.156 -23.325 -5.872 1.00 0.00 H new ATOM 239 N ARG A 18 9.634 -16.878 -8.636 1.00 0.00 N ATOM 240 CA ARG A 18 9.419 -15.642 -9.352 1.00 0.00 C ATOM 241 C ARG A 18 8.581 -14.739 -8.474 1.00 0.00 C ATOM 242 O ARG A 18 8.401 -13.561 -8.775 1.00 0.00 O ATOM 243 CB ARG A 18 8.672 -15.837 -10.675 1.00 0.00 C ATOM 244 CG ARG A 18 9.559 -16.438 -11.770 1.00 0.00 C ATOM 245 CD ARG A 18 10.439 -15.389 -12.461 1.00 0.00 C ATOM 246 NE ARG A 18 9.565 -14.527 -13.308 1.00 0.00 N ATOM 247 CZ ARG A 18 10.112 -13.531 -14.067 1.00 0.00 C ATOM 248 NH1 ARG A 18 11.460 -13.324 -14.052 1.00 0.00 N ATOM 249 NH2 ARG A 18 9.309 -12.744 -14.840 1.00 0.00 N ATOM 0 H ARG A 18 8.799 -17.289 -8.218 1.00 0.00 H new ATOM 0 HA ARG A 18 10.396 -15.219 -9.585 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.813 -16.488 -10.510 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.284 -14.876 -11.014 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.194 -17.209 -11.335 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.930 -16.926 -12.514 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.963 -14.786 -11.720 1.00 0.00 H new ATOM 0 HD3 ARG A 18 11.200 -15.875 -13.072 1.00 0.00 H new ATOM 0 HE ARG A 18 8.557 -14.681 -13.321 1.00 0.00 H new ATOM 0 HH11 ARG A 18 12.060 -13.913 -13.474 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.868 -12.581 -14.619 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.301 -12.899 -14.851 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.717 -12.000 -15.407 1.00 0.00 H new ATOM 263 N LYS A 19 8.045 -15.289 -7.355 1.00 0.00 N ATOM 264 CA LYS A 19 7.227 -14.484 -6.474 1.00 0.00 C ATOM 265 C LYS A 19 8.135 -13.511 -5.765 1.00 0.00 C ATOM 266 O LYS A 19 7.692 -12.476 -5.278 1.00 0.00 O ATOM 267 CB LYS A 19 6.488 -15.309 -5.408 1.00 0.00 C ATOM 268 CG LYS A 19 7.439 -15.953 -4.399 1.00 0.00 C ATOM 269 CD LYS A 19 6.705 -16.821 -3.384 1.00 0.00 C ATOM 270 CE LYS A 19 7.646 -17.430 -2.343 1.00 0.00 C ATOM 271 NZ LYS A 19 6.884 -18.258 -1.382 1.00 0.00 N ATOM 0 H LYS A 19 8.171 -16.259 -7.065 1.00 0.00 H new ATOM 0 HA LYS A 19 6.471 -13.991 -7.085 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.785 -14.666 -4.879 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.902 -16.087 -5.898 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.172 -16.560 -4.930 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.991 -15.173 -3.875 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.948 -16.221 -2.878 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.181 -17.621 -3.907 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.402 -18.039 -2.839 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.173 -16.637 -1.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.536 -18.665 -0.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.179 -17.667 -0.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.401 -19.025 -1.892 1.00 0.00 H new ATOM 285 N GLN A 20 9.440 -13.840 -5.691 1.00 0.00 N ATOM 286 CA GLN A 20 10.373 -12.959 -5.025 1.00 0.00 C ATOM 287 C GLN A 20 10.509 -11.713 -5.870 1.00 0.00 C ATOM 288 O GLN A 20 10.558 -10.600 -5.351 1.00 0.00 O ATOM 289 CB GLN A 20 11.776 -13.574 -4.851 1.00 0.00 C ATOM 290 CG GLN A 20 11.789 -14.732 -3.843 1.00 0.00 C ATOM 291 CD GLN A 20 13.209 -15.274 -3.756 1.00 0.00 C ATOM 292 OE1 GLN A 20 14.173 -14.517 -3.731 1.00 0.00 O ATOM 293 NE2 GLN A 20 13.340 -16.623 -3.708 1.00 0.00 N ATOM 0 H GLN A 20 9.848 -14.691 -6.079 1.00 0.00 H new ATOM 0 HA GLN A 20 9.983 -12.757 -4.028 1.00 0.00 H new ATOM 0 HB2 GLN A 20 12.134 -13.932 -5.816 1.00 0.00 H new ATOM 0 HB3 GLN A 20 12.470 -12.801 -4.520 1.00 0.00 H new ATOM 0 HG2 GLN A 20 11.453 -14.388 -2.865 1.00 0.00 H new ATOM 0 HG3 GLN A 20 11.101 -15.517 -4.158 1.00 0.00 H new ATOM 0 HE21 GLN A 20 12.511 -17.217 -3.731 1.00 0.00 H new ATOM 0 HE22 GLN A 20 14.267 -17.044 -3.649 1.00 0.00 H new ATOM 302 N GLY A 21 10.573 -11.892 -7.211 1.00 0.00 N ATOM 303 CA GLY A 21 10.709 -10.749 -8.090 1.00 0.00 C ATOM 304 C GLY A 21 9.364 -10.088 -8.187 1.00 0.00 C ATOM 305 O GLY A 21 9.247 -8.868 -8.066 1.00 0.00 O ATOM 0 H GLY A 21 10.532 -12.797 -7.680 1.00 0.00 H new ATOM 0 HA2 GLY A 21 11.451 -10.052 -7.700 1.00 0.00 H new ATOM 0 HA3 GLY A 21 11.053 -11.063 -9.075 1.00 0.00 H new ATOM 309 N CYS A 22 8.307 -10.898 -8.410 1.00 0.00 N ATOM 310 CA CYS A 22 6.977 -10.343 -8.525 1.00 0.00 C ATOM 311 C CYS A 22 6.257 -10.663 -7.260 1.00 0.00 C ATOM 312 O CYS A 22 5.522 -11.642 -7.182 1.00 0.00 O ATOM 313 CB CYS A 22 6.170 -10.935 -9.689 1.00 0.00 C ATOM 314 SG CYS A 22 6.904 -10.498 -11.283 1.00 0.00 S ATOM 0 H CYS A 22 8.363 -11.912 -8.509 1.00 0.00 H new ATOM 0 HA CYS A 22 7.074 -9.273 -8.710 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.127 -12.020 -9.591 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.144 -10.570 -9.646 1.00 0.00 H new ATOM 319 N GLN A 23 6.450 -9.820 -6.233 1.00 0.00 N ATOM 320 CA GLN A 23 5.798 -10.057 -4.969 1.00 0.00 C ATOM 321 C GLN A 23 4.549 -9.209 -4.933 1.00 0.00 C ATOM 322 O GLN A 23 3.577 -9.546 -4.262 1.00 0.00 O ATOM 323 CB GLN A 23 6.676 -9.676 -3.761 1.00 0.00 C ATOM 324 CG GLN A 23 6.596 -8.180 -3.413 1.00 0.00 C ATOM 325 CD GLN A 23 7.803 -7.823 -2.564 1.00 0.00 C ATOM 326 OE1 GLN A 23 7.717 -7.745 -1.342 1.00 0.00 O ATOM 327 NE2 GLN A 23 8.964 -7.597 -3.228 1.00 0.00 N ATOM 0 H GLN A 23 7.042 -8.990 -6.266 1.00 0.00 H new ATOM 0 HA GLN A 23 5.585 -11.123 -4.893 1.00 0.00 H new ATOM 0 HB2 GLN A 23 6.369 -10.262 -2.895 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.712 -9.940 -3.973 1.00 0.00 H new ATOM 0 HG2 GLN A 23 6.580 -7.579 -4.322 1.00 0.00 H new ATOM 0 HG3 GLN A 23 5.674 -7.965 -2.872 1.00 0.00 H new ATOM 0 HE21 GLN A 23 8.993 -7.672 -4.245 1.00 0.00 H new ATOM 0 HE22 GLN A 23 9.808 -7.352 -2.710 1.00 0.00 H new ATOM 336 N LYS A 24 4.564 -8.081 -5.668 1.00 0.00 N ATOM 337 CA LYS A 24 3.412 -7.200 -5.684 1.00 0.00 C ATOM 338 C LYS A 24 2.316 -7.878 -6.471 1.00 0.00 C ATOM 339 O LYS A 24 1.139 -7.777 -6.130 1.00 0.00 O ATOM 340 CB LYS A 24 3.696 -5.841 -6.348 1.00 0.00 C ATOM 341 CG LYS A 24 2.481 -4.911 -6.327 1.00 0.00 C ATOM 342 CD LYS A 24 2.765 -3.562 -6.986 1.00 0.00 C ATOM 343 CE LYS A 24 1.549 -2.636 -6.969 1.00 0.00 C ATOM 344 NZ LYS A 24 1.875 -1.342 -7.613 1.00 0.00 N ATOM 0 H LYS A 24 5.349 -7.774 -6.242 1.00 0.00 H new ATOM 0 HA LYS A 24 3.133 -7.009 -4.648 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.528 -5.357 -5.836 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.007 -6.003 -7.380 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.649 -5.394 -6.839 1.00 0.00 H new ATOM 0 HG3 LYS A 24 2.169 -4.749 -5.295 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.594 -3.077 -6.471 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.080 -3.724 -8.017 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.717 -3.109 -7.490 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.227 -2.467 -5.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.025 -0.743 -7.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.620 -0.862 -7.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.209 -1.511 -8.583 1.00 0.00 H new ATOM 358 N THR A 25 2.695 -8.591 -7.548 1.00 0.00 N ATOM 359 CA THR A 25 1.694 -9.252 -8.373 1.00 0.00 C ATOM 360 C THR A 25 1.266 -10.509 -7.664 1.00 0.00 C ATOM 361 O THR A 25 0.185 -11.037 -7.913 1.00 0.00 O ATOM 362 CB THR A 25 2.207 -9.633 -9.756 1.00 0.00 C ATOM 363 OG1 THR A 25 1.162 -9.502 -10.717 1.00 0.00 O ATOM 364 CG2 THR A 25 2.718 -11.087 -9.726 1.00 0.00 C ATOM 0 H THR A 25 3.660 -8.716 -7.853 1.00 0.00 H new ATOM 0 HA THR A 25 0.872 -8.551 -8.517 1.00 0.00 H new ATOM 0 HB THR A 25 3.024 -8.968 -10.036 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.500 -9.747 -11.604 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.086 -11.364 -10.714 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.527 -11.174 -9.000 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.903 -11.753 -9.443 1.00 0.00 H new ATOM 372 N CYS A 26 2.119 -11.013 -6.758 1.00 0.00 N ATOM 373 CA CYS A 26 1.782 -12.220 -6.043 1.00 0.00 C ATOM 374 C CYS A 26 0.829 -11.832 -4.935 1.00 0.00 C ATOM 375 O CYS A 26 -0.081 -12.580 -4.594 1.00 0.00 O ATOM 376 CB CYS A 26 3.008 -12.913 -5.415 1.00 0.00 C ATOM 377 SG CYS A 26 2.770 -14.726 -5.241 1.00 0.00 S ATOM 0 H CYS A 26 3.022 -10.604 -6.518 1.00 0.00 H new ATOM 0 HA CYS A 26 1.345 -12.926 -6.750 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.886 -12.722 -6.031 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.206 -12.479 -4.435 1.00 0.00 H new ATOM 382 N GLY A 27 1.034 -10.629 -4.348 1.00 0.00 N ATOM 383 CA GLY A 27 0.160 -10.183 -3.282 1.00 0.00 C ATOM 384 C GLY A 27 0.871 -10.426 -1.987 1.00 0.00 C ATOM 385 O GLY A 27 0.273 -10.354 -0.916 1.00 0.00 O ATOM 0 H GLY A 27 1.780 -9.979 -4.598 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -0.076 -9.125 -3.397 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.785 -10.726 -3.308 1.00 0.00 H new ATOM 389 N LEU A 28 2.186 -10.726 -2.063 1.00 0.00 N ATOM 390 CA LEU A 28 2.948 -10.973 -0.856 1.00 0.00 C ATOM 391 C LEU A 28 2.982 -9.687 -0.078 1.00 0.00 C ATOM 392 O LEU A 28 2.885 -9.685 1.147 1.00 0.00 O ATOM 393 CB LEU A 28 4.402 -11.400 -1.127 1.00 0.00 C ATOM 394 CG LEU A 28 4.503 -12.807 -1.728 1.00 0.00 C ATOM 395 CD1 LEU A 28 5.927 -13.102 -2.224 1.00 0.00 C ATOM 396 CD2 LEU A 28 4.026 -13.877 -0.731 1.00 0.00 C ATOM 0 H LEU A 28 2.716 -10.798 -2.932 1.00 0.00 H new ATOM 0 HA LEU A 28 2.466 -11.790 -0.319 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.866 -10.685 -1.806 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.966 -11.366 -0.195 1.00 0.00 H new ATOM 0 HG LEU A 28 3.839 -12.843 -2.592 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.965 -14.107 -2.644 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.203 -12.378 -2.990 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.625 -13.031 -1.390 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.110 -14.863 -1.188 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.643 -13.839 0.167 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.986 -13.688 -0.465 1.00 0.00 H new ATOM 408 N CYS A 29 3.126 -8.553 -0.793 1.00 0.00 N ATOM 409 CA CYS A 29 3.170 -7.275 -0.123 1.00 0.00 C ATOM 410 C CYS A 29 2.466 -6.269 -1.035 1.00 0.00 C ATOM 411 O CYS A 29 2.880 -6.151 -2.220 1.00 0.00 O ATOM 412 CB CYS A 29 4.606 -6.766 0.131 1.00 0.00 C ATOM 413 SG CYS A 29 4.607 -5.282 1.179 1.00 0.00 S ATOM 414 OXT CYS A 29 1.505 -5.607 -0.555 1.00 0.00 O ATOM 0 H CYS A 29 3.210 -8.513 -1.809 1.00 0.00 H new ATOM 0 HA CYS A 29 2.693 -7.386 0.851 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.193 -7.551 0.608 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.088 -6.542 -0.821 1.00 0.00 H new TER 419 CYS A 29