USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 178 hydrogens (2 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 1 CYS N :NH3+ -145:sc= 0.23 (180deg=0.00799) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= -0.743 USER MOD Single : A 12 MET CE :methyl -171:sc= 0 (180deg=-0.162) USER MOD Single : A 13 TYR OH : rot -87:sc= 0.325 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -110:sc= -0.0826 USER MOD Single : A 22 SER OG : rot 3:sc= 0.131! USER MOD Single : A 24 LYS NZ :NH3+ -149:sc= -0.501 (180deg=-1.63) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 14.812 27.746 -3.147 1.00 0.00 N ATOM 2 CA CYS A 1 15.165 26.696 -4.144 1.00 0.00 C ATOM 3 C CYS A 1 14.015 26.520 -5.150 1.00 0.00 C ATOM 4 O CYS A 1 13.043 27.250 -5.101 1.00 0.00 O ATOM 5 CB CYS A 1 15.440 25.379 -3.401 1.00 0.00 C ATOM 6 SG CYS A 1 14.177 24.741 -2.271 1.00 0.00 S ATOM 0 H1 CYS A 1 15.667 28.275 -2.882 1.00 0.00 H new ATOM 0 H2 CYS A 1 14.116 28.398 -3.561 1.00 0.00 H new ATOM 0 H3 CYS A 1 14.406 27.299 -2.301 1.00 0.00 H new ATOM 0 HA CYS A 1 16.057 26.991 -4.696 1.00 0.00 H new ATOM 0 HB2 CYS A 1 15.633 24.611 -4.150 1.00 0.00 H new ATOM 0 HB3 CYS A 1 16.360 25.507 -2.831 1.00 0.00 H new ATOM 13 N LYS A 2 14.156 25.557 -6.030 1.00 0.00 N ATOM 14 CA LYS A 2 13.104 25.291 -7.062 1.00 0.00 C ATOM 15 C LYS A 2 12.396 23.952 -6.816 1.00 0.00 C ATOM 16 O LYS A 2 13.014 22.958 -6.491 1.00 0.00 O ATOM 17 CB LYS A 2 13.772 25.291 -8.459 1.00 0.00 C ATOM 18 CG LYS A 2 13.757 26.721 -9.062 1.00 0.00 C ATOM 19 CD LYS A 2 13.823 26.657 -10.616 1.00 0.00 C ATOM 20 CE LYS A 2 12.866 27.699 -11.237 1.00 0.00 C ATOM 21 NZ LYS A 2 13.590 28.982 -11.458 1.00 0.00 N ATOM 0 H LYS A 2 14.965 24.937 -6.077 1.00 0.00 H new ATOM 0 HA LYS A 2 12.347 26.073 -7.003 1.00 0.00 H new ATOM 0 HB2 LYS A 2 14.799 24.933 -8.379 1.00 0.00 H new ATOM 0 HB3 LYS A 2 13.246 24.604 -9.122 1.00 0.00 H new ATOM 0 HG2 LYS A 2 12.852 27.244 -8.752 1.00 0.00 H new ATOM 0 HG3 LYS A 2 14.603 27.293 -8.679 1.00 0.00 H new ATOM 0 HD2 LYS A 2 14.843 26.845 -10.951 1.00 0.00 H new ATOM 0 HD3 LYS A 2 13.554 25.657 -10.957 1.00 0.00 H new ATOM 0 HE2 LYS A 2 12.472 27.326 -12.182 1.00 0.00 H new ATOM 0 HE3 LYS A 2 12.013 27.861 -10.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 12.941 29.679 -11.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 13.945 29.341 -10.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 14.390 28.823 -12.104 1.00 0.00 H new ATOM 35 N GLY A 3 11.099 23.985 -6.987 1.00 0.00 N ATOM 36 CA GLY A 3 10.255 22.768 -6.788 1.00 0.00 C ATOM 37 C GLY A 3 10.396 21.803 -7.972 1.00 0.00 C ATOM 38 O GLY A 3 10.784 22.194 -9.057 1.00 0.00 O ATOM 0 H GLY A 3 10.580 24.819 -7.261 1.00 0.00 H new ATOM 0 HA2 GLY A 3 10.548 22.264 -5.867 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.211 23.060 -6.674 1.00 0.00 H new ATOM 42 N LYS A 4 10.068 20.561 -7.714 1.00 0.00 N ATOM 43 CA LYS A 4 10.159 19.515 -8.777 1.00 0.00 C ATOM 44 C LYS A 4 9.181 19.817 -9.925 1.00 0.00 C ATOM 45 O LYS A 4 7.978 19.730 -9.769 1.00 0.00 O ATOM 46 CB LYS A 4 9.839 18.141 -8.151 1.00 0.00 C ATOM 47 CG LYS A 4 11.148 17.491 -7.653 1.00 0.00 C ATOM 48 CD LYS A 4 10.818 16.129 -7.014 1.00 0.00 C ATOM 49 CE LYS A 4 12.119 15.370 -6.717 1.00 0.00 C ATOM 50 NZ LYS A 4 11.818 14.153 -5.913 1.00 0.00 N ATOM 0 H LYS A 4 9.740 20.226 -6.808 1.00 0.00 H new ATOM 0 HA LYS A 4 11.168 19.508 -9.190 1.00 0.00 H new ATOM 0 HB2 LYS A 4 9.140 18.259 -7.323 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.356 17.497 -8.886 1.00 0.00 H new ATOM 0 HG2 LYS A 4 11.843 17.360 -8.483 1.00 0.00 H new ATOM 0 HG3 LYS A 4 11.638 18.139 -6.927 1.00 0.00 H new ATOM 0 HD2 LYS A 4 10.252 16.275 -6.094 1.00 0.00 H new ATOM 0 HD3 LYS A 4 10.189 15.544 -7.685 1.00 0.00 H new ATOM 0 HE2 LYS A 4 12.609 15.090 -7.650 1.00 0.00 H new ATOM 0 HE3 LYS A 4 12.811 16.014 -6.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 12.701 13.641 -5.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 11.369 14.431 -5.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 11.173 13.535 -6.446 1.00 0.00 H new ATOM 64 N GLY A 5 9.763 20.165 -11.044 1.00 0.00 N ATOM 65 CA GLY A 5 8.996 20.500 -12.280 1.00 0.00 C ATOM 66 C GLY A 5 9.133 21.992 -12.601 1.00 0.00 C ATOM 67 O GLY A 5 8.362 22.527 -13.374 1.00 0.00 O ATOM 0 H GLY A 5 10.775 20.233 -11.154 1.00 0.00 H new ATOM 0 HA2 GLY A 5 9.363 19.906 -13.117 1.00 0.00 H new ATOM 0 HA3 GLY A 5 7.945 20.245 -12.145 1.00 0.00 H new ATOM 71 N ALA A 6 10.115 22.612 -11.994 1.00 0.00 N ATOM 72 CA ALA A 6 10.368 24.069 -12.210 1.00 0.00 C ATOM 73 C ALA A 6 11.430 24.277 -13.296 1.00 0.00 C ATOM 74 O ALA A 6 12.123 23.355 -13.677 1.00 0.00 O ATOM 75 CB ALA A 6 10.835 24.679 -10.887 1.00 0.00 C ATOM 0 H ALA A 6 10.762 22.161 -11.347 1.00 0.00 H new ATOM 0 HA ALA A 6 9.452 24.556 -12.543 1.00 0.00 H new ATOM 0 HB1 ALA A 6 11.025 25.743 -11.024 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.062 24.543 -10.131 1.00 0.00 H new ATOM 0 HB3 ALA A 6 11.751 24.186 -10.562 1.00 0.00 H new ATOM 81 N LYS A 7 11.518 25.498 -13.757 1.00 0.00 N ATOM 82 CA LYS A 7 12.505 25.860 -14.820 1.00 0.00 C ATOM 83 C LYS A 7 13.916 25.940 -14.215 1.00 0.00 C ATOM 84 O LYS A 7 14.390 27.004 -13.858 1.00 0.00 O ATOM 85 CB LYS A 7 12.092 27.222 -15.431 1.00 0.00 C ATOM 86 CG LYS A 7 10.705 27.100 -16.122 1.00 0.00 C ATOM 87 CD LYS A 7 9.598 27.709 -15.227 1.00 0.00 C ATOM 88 CE LYS A 7 9.547 29.236 -15.416 1.00 0.00 C ATOM 89 NZ LYS A 7 8.596 29.832 -14.436 1.00 0.00 N ATOM 0 H LYS A 7 10.938 26.273 -13.436 1.00 0.00 H new ATOM 0 HA LYS A 7 12.515 25.101 -15.602 1.00 0.00 H new ATOM 0 HB2 LYS A 7 12.052 27.982 -14.651 1.00 0.00 H new ATOM 0 HB3 LYS A 7 12.840 27.546 -16.154 1.00 0.00 H new ATOM 0 HG2 LYS A 7 10.725 27.612 -17.084 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.483 26.052 -16.323 1.00 0.00 H new ATOM 0 HD2 LYS A 7 8.633 27.271 -15.480 1.00 0.00 H new ATOM 0 HD3 LYS A 7 9.792 27.470 -14.181 1.00 0.00 H new ATOM 0 HE2 LYS A 7 10.541 29.662 -15.279 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.235 29.476 -16.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.564 30.863 -14.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.647 29.434 -14.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.912 29.615 -13.469 1.00 0.00 H new ATOM 103 N CYS A 8 14.551 24.797 -14.118 1.00 0.00 N ATOM 104 CA CYS A 8 15.930 24.747 -13.545 1.00 0.00 C ATOM 105 C CYS A 8 16.978 25.140 -14.604 1.00 0.00 C ATOM 106 O CYS A 8 16.652 25.812 -15.563 1.00 0.00 O ATOM 107 CB CYS A 8 16.177 23.328 -13.027 1.00 0.00 C ATOM 108 SG CYS A 8 16.896 22.073 -14.109 1.00 0.00 S ATOM 0 H CYS A 8 14.172 23.897 -14.412 1.00 0.00 H new ATOM 0 HA CYS A 8 16.021 25.461 -12.726 1.00 0.00 H new ATOM 0 HB2 CYS A 8 16.826 23.412 -12.155 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.220 22.942 -12.677 1.00 0.00 H new ATOM 113 N SER A 9 18.205 24.721 -14.405 1.00 0.00 N ATOM 114 CA SER A 9 19.305 25.040 -15.370 1.00 0.00 C ATOM 115 C SER A 9 20.419 24.006 -15.185 1.00 0.00 C ATOM 116 O SER A 9 20.739 23.638 -14.072 1.00 0.00 O ATOM 117 CB SER A 9 19.897 26.458 -15.105 1.00 0.00 C ATOM 118 OG SER A 9 19.016 27.122 -14.209 1.00 0.00 O ATOM 0 H SER A 9 18.495 24.163 -13.602 1.00 0.00 H new ATOM 0 HA SER A 9 18.901 25.017 -16.382 1.00 0.00 H new ATOM 0 HB2 SER A 9 20.897 26.383 -14.677 1.00 0.00 H new ATOM 0 HB3 SER A 9 19.990 27.016 -16.037 1.00 0.00 H new ATOM 0 HG SER A 9 19.359 28.020 -14.018 1.00 0.00 H new ATOM 124 N ARG A 10 20.984 23.562 -16.277 1.00 0.00 N ATOM 125 CA ARG A 10 22.086 22.548 -16.200 1.00 0.00 C ATOM 126 C ARG A 10 23.274 23.105 -15.401 1.00 0.00 C ATOM 127 O ARG A 10 23.975 22.375 -14.731 1.00 0.00 O ATOM 128 CB ARG A 10 22.545 22.181 -17.636 1.00 0.00 C ATOM 129 CG ARG A 10 23.003 23.440 -18.416 1.00 0.00 C ATOM 130 CD ARG A 10 23.249 23.064 -19.885 1.00 0.00 C ATOM 131 NE ARG A 10 23.702 24.292 -20.608 1.00 0.00 N ATOM 132 CZ ARG A 10 24.004 24.264 -21.883 1.00 0.00 C ATOM 133 NH1 ARG A 10 23.916 23.151 -22.564 1.00 0.00 N ATOM 134 NH2 ARG A 10 24.391 25.375 -22.446 1.00 0.00 N ATOM 0 H ARG A 10 20.732 23.856 -17.221 1.00 0.00 H new ATOM 0 HA ARG A 10 21.715 21.657 -15.693 1.00 0.00 H new ATOM 0 HB2 ARG A 10 23.363 21.463 -17.587 1.00 0.00 H new ATOM 0 HB3 ARG A 10 21.727 21.697 -18.170 1.00 0.00 H new ATOM 0 HG2 ARG A 10 22.244 24.219 -18.350 1.00 0.00 H new ATOM 0 HG3 ARG A 10 23.914 23.844 -17.974 1.00 0.00 H new ATOM 0 HD2 ARG A 10 24.003 22.280 -19.956 1.00 0.00 H new ATOM 0 HD3 ARG A 10 22.337 22.671 -20.335 1.00 0.00 H new ATOM 0 HE ARG A 10 23.778 25.172 -20.097 1.00 0.00 H new ATOM 0 HH11 ARG A 10 23.610 22.294 -22.103 1.00 0.00 H new ATOM 0 HH12 ARG A 10 24.153 23.140 -23.556 1.00 0.00 H new ATOM 0 HH21 ARG A 10 24.451 26.232 -21.896 1.00 0.00 H new ATOM 0 HH22 ARG A 10 24.633 25.387 -23.437 1.00 0.00 H new ATOM 148 N LEU A 11 23.443 24.398 -15.516 1.00 0.00 N ATOM 149 CA LEU A 11 24.551 25.119 -14.811 1.00 0.00 C ATOM 150 C LEU A 11 24.067 25.741 -13.500 1.00 0.00 C ATOM 151 O LEU A 11 24.788 26.484 -12.860 1.00 0.00 O ATOM 152 CB LEU A 11 25.101 26.212 -15.770 1.00 0.00 C ATOM 153 CG LEU A 11 26.535 25.837 -16.232 1.00 0.00 C ATOM 154 CD1 LEU A 11 26.898 26.658 -17.487 1.00 0.00 C ATOM 155 CD2 LEU A 11 27.546 26.155 -15.106 1.00 0.00 C ATOM 0 H LEU A 11 22.845 25.000 -16.083 1.00 0.00 H new ATOM 0 HA LEU A 11 25.340 24.413 -14.552 1.00 0.00 H new ATOM 0 HB2 LEU A 11 24.445 26.312 -16.635 1.00 0.00 H new ATOM 0 HB3 LEU A 11 25.113 27.178 -15.265 1.00 0.00 H new ATOM 0 HG LEU A 11 26.573 24.772 -16.463 1.00 0.00 H new ATOM 0 HD11 LEU A 11 27.905 26.397 -17.814 1.00 0.00 H new ATOM 0 HD12 LEU A 11 26.189 26.437 -18.284 1.00 0.00 H new ATOM 0 HD13 LEU A 11 26.858 27.721 -17.250 1.00 0.00 H new ATOM 0 HD21 LEU A 11 28.551 25.890 -15.434 1.00 0.00 H new ATOM 0 HD22 LEU A 11 27.509 27.219 -14.873 1.00 0.00 H new ATOM 0 HD23 LEU A 11 27.292 25.580 -14.216 1.00 0.00 H new ATOM 167 N MET A 12 22.855 25.410 -13.142 1.00 0.00 N ATOM 168 CA MET A 12 22.248 25.937 -11.895 1.00 0.00 C ATOM 169 C MET A 12 21.261 24.895 -11.370 1.00 0.00 C ATOM 170 O MET A 12 20.121 24.833 -11.786 1.00 0.00 O ATOM 171 CB MET A 12 21.531 27.280 -12.217 1.00 0.00 C ATOM 172 CG MET A 12 21.697 28.265 -11.060 1.00 0.00 C ATOM 173 SD MET A 12 21.086 29.950 -11.323 1.00 0.00 S ATOM 174 CE MET A 12 19.341 29.665 -10.932 1.00 0.00 C ATOM 0 H MET A 12 22.252 24.784 -13.675 1.00 0.00 H new ATOM 0 HA MET A 12 23.004 26.125 -11.132 1.00 0.00 H new ATOM 0 HB2 MET A 12 21.943 27.709 -13.130 1.00 0.00 H new ATOM 0 HB3 MET A 12 20.472 27.099 -12.400 1.00 0.00 H new ATOM 0 HG2 MET A 12 21.189 27.853 -10.188 1.00 0.00 H new ATOM 0 HG3 MET A 12 22.757 28.323 -10.814 1.00 0.00 H new ATOM 0 HE1 MET A 12 18.761 30.551 -11.189 1.00 0.00 H new ATOM 0 HE2 MET A 12 18.974 28.813 -11.504 1.00 0.00 H new ATOM 0 HE3 MET A 12 19.236 29.459 -9.867 1.00 0.00 H new ATOM 184 N TYR A 13 21.770 24.098 -10.468 1.00 0.00 N ATOM 185 CA TYR A 13 20.964 23.012 -9.819 1.00 0.00 C ATOM 186 C TYR A 13 20.171 23.665 -8.666 1.00 0.00 C ATOM 187 O TYR A 13 20.256 23.284 -7.513 1.00 0.00 O ATOM 188 CB TYR A 13 21.934 21.927 -9.290 1.00 0.00 C ATOM 189 CG TYR A 13 22.891 21.489 -10.414 1.00 0.00 C ATOM 190 CD1 TYR A 13 24.092 22.146 -10.603 1.00 0.00 C ATOM 191 CD2 TYR A 13 22.567 20.437 -11.248 1.00 0.00 C ATOM 192 CE1 TYR A 13 24.953 21.759 -11.608 1.00 0.00 C ATOM 193 CE2 TYR A 13 23.429 20.050 -12.254 1.00 0.00 C ATOM 194 CZ TYR A 13 24.627 20.708 -12.440 1.00 0.00 C ATOM 195 OH TYR A 13 25.489 20.319 -13.445 1.00 0.00 O ATOM 0 H TYR A 13 22.735 24.153 -10.143 1.00 0.00 H new ATOM 0 HA TYR A 13 20.273 22.538 -10.516 1.00 0.00 H new ATOM 0 HB2 TYR A 13 22.504 22.316 -8.446 1.00 0.00 H new ATOM 0 HB3 TYR A 13 21.370 21.069 -8.925 1.00 0.00 H new ATOM 0 HD1 TYR A 13 24.359 22.970 -9.958 1.00 0.00 H new ATOM 0 HD2 TYR A 13 21.632 19.913 -11.112 1.00 0.00 H new ATOM 0 HE1 TYR A 13 25.888 22.282 -11.745 1.00 0.00 H new ATOM 0 HE2 TYR A 13 23.164 19.226 -12.900 1.00 0.00 H new ATOM 0 HH TYR A 13 25.314 20.850 -14.250 1.00 0.00 H new ATOM 205 N ASP A 14 19.412 24.651 -9.063 1.00 0.00 N ATOM 206 CA ASP A 14 18.543 25.460 -8.160 1.00 0.00 C ATOM 207 C ASP A 14 17.510 24.635 -7.396 1.00 0.00 C ATOM 208 O ASP A 14 17.056 25.042 -6.344 1.00 0.00 O ATOM 209 CB ASP A 14 17.833 26.521 -9.018 1.00 0.00 C ATOM 210 CG ASP A 14 17.359 25.919 -10.358 1.00 0.00 C ATOM 211 OD1 ASP A 14 16.523 25.033 -10.289 1.00 0.00 O ATOM 212 OD2 ASP A 14 17.861 26.377 -11.372 1.00 0.00 O ATOM 0 H ASP A 14 19.358 24.944 -10.039 1.00 0.00 H new ATOM 0 HA ASP A 14 19.180 25.911 -7.399 1.00 0.00 H new ATOM 0 HB2 ASP A 14 16.979 26.923 -8.473 1.00 0.00 H new ATOM 0 HB3 ASP A 14 18.510 27.354 -9.208 1.00 0.00 H new ATOM 217 N CYS A 15 17.174 23.504 -7.958 1.00 0.00 N ATOM 218 CA CYS A 15 16.175 22.603 -7.322 1.00 0.00 C ATOM 219 C CYS A 15 16.566 22.251 -5.884 1.00 0.00 C ATOM 220 O CYS A 15 17.725 22.046 -5.578 1.00 0.00 O ATOM 221 CB CYS A 15 16.070 21.355 -8.183 1.00 0.00 C ATOM 222 SG CYS A 15 16.055 21.636 -9.970 1.00 0.00 S ATOM 0 H CYS A 15 17.555 23.164 -8.841 1.00 0.00 H new ATOM 0 HA CYS A 15 15.209 23.105 -7.260 1.00 0.00 H new ATOM 0 HB2 CYS A 15 16.907 20.699 -7.944 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.159 20.822 -7.910 1.00 0.00 H new ATOM 227 N CYS A 16 15.556 22.202 -5.057 1.00 0.00 N ATOM 228 CA CYS A 16 15.722 21.883 -3.610 1.00 0.00 C ATOM 229 C CYS A 16 16.465 20.569 -3.387 1.00 0.00 C ATOM 230 O CYS A 16 17.358 20.487 -2.565 1.00 0.00 O ATOM 231 CB CYS A 16 14.325 21.833 -3.005 1.00 0.00 C ATOM 232 SG CYS A 16 13.279 23.275 -3.330 1.00 0.00 S ATOM 0 H CYS A 16 14.590 22.376 -5.336 1.00 0.00 H new ATOM 0 HA CYS A 16 16.331 22.648 -3.129 1.00 0.00 H new ATOM 0 HB2 CYS A 16 13.817 20.946 -3.382 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.420 21.711 -1.926 1.00 0.00 H new ATOM 237 N THR A 17 16.055 19.589 -4.145 1.00 0.00 N ATOM 238 CA THR A 17 16.679 18.229 -4.055 1.00 0.00 C ATOM 239 C THR A 17 17.539 17.941 -5.296 1.00 0.00 C ATOM 240 O THR A 17 17.583 16.827 -5.783 1.00 0.00 O ATOM 241 CB THR A 17 15.536 17.180 -3.913 1.00 0.00 C ATOM 242 OG1 THR A 17 14.647 17.726 -2.946 1.00 0.00 O ATOM 243 CG2 THR A 17 16.039 15.882 -3.250 1.00 0.00 C ATOM 0 H THR A 17 15.306 19.669 -4.832 1.00 0.00 H new ATOM 0 HA THR A 17 17.338 18.177 -3.188 1.00 0.00 H new ATOM 0 HB THR A 17 15.116 16.972 -4.897 1.00 0.00 H new ATOM 0 HG1 THR A 17 13.896 17.112 -2.808 1.00 0.00 H new ATOM 0 HG21 THR A 17 15.215 15.173 -3.167 1.00 0.00 H new ATOM 0 HG22 THR A 17 16.832 15.447 -3.858 1.00 0.00 H new ATOM 0 HG23 THR A 17 16.425 16.107 -2.256 1.00 0.00 H new ATOM 251 N GLY A 18 18.201 18.979 -5.752 1.00 0.00 N ATOM 252 CA GLY A 18 19.099 18.909 -6.957 1.00 0.00 C ATOM 253 C GLY A 18 18.535 18.000 -8.060 1.00 0.00 C ATOM 254 O GLY A 18 19.247 17.227 -8.668 1.00 0.00 O ATOM 0 H GLY A 18 18.155 19.904 -5.325 1.00 0.00 H new ATOM 0 HA2 GLY A 18 19.244 19.913 -7.357 1.00 0.00 H new ATOM 0 HA3 GLY A 18 20.080 18.542 -6.654 1.00 0.00 H new ATOM 258 N SER A 19 17.252 18.146 -8.265 1.00 0.00 N ATOM 259 CA SER A 19 16.507 17.353 -9.289 1.00 0.00 C ATOM 260 C SER A 19 16.686 17.888 -10.715 1.00 0.00 C ATOM 261 O SER A 19 16.363 17.202 -11.666 1.00 0.00 O ATOM 262 CB SER A 19 15.027 17.380 -8.902 1.00 0.00 C ATOM 263 OG SER A 19 14.712 16.044 -8.542 1.00 0.00 O ATOM 0 H SER A 19 16.671 18.805 -7.747 1.00 0.00 H new ATOM 0 HA SER A 19 16.905 16.338 -9.299 1.00 0.00 H new ATOM 0 HB2 SER A 19 14.849 18.064 -8.072 1.00 0.00 H new ATOM 0 HB3 SER A 19 14.409 17.720 -9.733 1.00 0.00 H new ATOM 0 HG SER A 19 14.122 15.653 -9.220 1.00 0.00 H new ATOM 269 N CYS A 20 17.190 19.093 -10.802 1.00 0.00 N ATOM 270 CA CYS A 20 17.430 19.776 -12.112 1.00 0.00 C ATOM 271 C CYS A 20 17.822 18.849 -13.268 1.00 0.00 C ATOM 272 O CYS A 20 18.796 18.124 -13.201 1.00 0.00 O ATOM 273 CB CYS A 20 18.527 20.836 -11.939 1.00 0.00 C ATOM 274 SG CYS A 20 18.775 21.884 -13.390 1.00 0.00 S ATOM 0 H CYS A 20 17.454 19.651 -9.990 1.00 0.00 H new ATOM 0 HA CYS A 20 16.471 20.215 -12.389 1.00 0.00 H new ATOM 0 HB2 CYS A 20 18.276 21.467 -11.087 1.00 0.00 H new ATOM 0 HB3 CYS A 20 19.466 20.336 -11.700 1.00 0.00 H new ATOM 279 N ARG A 21 17.016 18.928 -14.295 1.00 0.00 N ATOM 280 CA ARG A 21 17.207 18.115 -15.528 1.00 0.00 C ATOM 281 C ARG A 21 17.460 19.081 -16.690 1.00 0.00 C ATOM 282 O ARG A 21 16.664 19.216 -17.602 1.00 0.00 O ATOM 283 CB ARG A 21 15.931 17.266 -15.763 1.00 0.00 C ATOM 284 CG ARG A 21 16.224 16.129 -16.762 1.00 0.00 C ATOM 285 CD ARG A 21 14.892 15.524 -17.234 1.00 0.00 C ATOM 286 NE ARG A 21 15.177 14.569 -18.351 1.00 0.00 N ATOM 287 CZ ARG A 21 14.210 13.998 -19.025 1.00 0.00 C ATOM 288 NH1 ARG A 21 12.960 14.249 -18.738 1.00 0.00 N ATOM 289 NH2 ARG A 21 14.535 13.177 -19.984 1.00 0.00 N ATOM 0 H ARG A 21 16.205 19.546 -14.328 1.00 0.00 H new ATOM 0 HA ARG A 21 18.055 17.436 -15.439 1.00 0.00 H new ATOM 0 HB2 ARG A 21 15.584 16.849 -14.818 1.00 0.00 H new ATOM 0 HB3 ARG A 21 15.130 17.899 -16.146 1.00 0.00 H new ATOM 0 HG2 ARG A 21 16.787 16.511 -17.614 1.00 0.00 H new ATOM 0 HG3 ARG A 21 16.840 15.363 -16.291 1.00 0.00 H new ATOM 0 HD2 ARG A 21 14.397 15.008 -16.411 1.00 0.00 H new ATOM 0 HD3 ARG A 21 14.216 16.310 -17.570 1.00 0.00 H new ATOM 0 HE ARG A 21 16.145 14.358 -18.592 1.00 0.00 H new ATOM 0 HH11 ARG A 21 12.730 14.895 -17.983 1.00 0.00 H new ATOM 0 HH12 ARG A 21 12.214 13.799 -19.269 1.00 0.00 H new ATOM 0 HH21 ARG A 21 15.518 12.996 -20.190 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.807 12.715 -20.529 1.00 0.00 H new ATOM 303 N SER A 22 18.590 19.735 -16.570 1.00 0.00 N ATOM 304 CA SER A 22 19.085 20.734 -17.569 1.00 0.00 C ATOM 305 C SER A 22 17.991 21.695 -18.043 1.00 0.00 C ATOM 306 O SER A 22 17.941 22.103 -19.187 1.00 0.00 O ATOM 307 CB SER A 22 19.705 19.954 -18.775 1.00 0.00 C ATOM 308 OG SER A 22 18.644 19.227 -19.380 1.00 0.00 O ATOM 0 H SER A 22 19.220 19.609 -15.778 1.00 0.00 H new ATOM 0 HA SER A 22 19.838 21.359 -17.089 1.00 0.00 H new ATOM 0 HB2 SER A 22 20.159 20.642 -19.488 1.00 0.00 H new ATOM 0 HB3 SER A 22 20.492 19.280 -18.437 1.00 0.00 H new ATOM 0 HG SER A 22 17.802 19.437 -18.924 1.00 0.00 H new ATOM 314 N GLY A 23 17.149 22.015 -17.098 1.00 0.00 N ATOM 315 CA GLY A 23 16.008 22.945 -17.363 1.00 0.00 C ATOM 316 C GLY A 23 14.708 22.543 -16.658 1.00 0.00 C ATOM 317 O GLY A 23 13.834 23.376 -16.517 1.00 0.00 O ATOM 0 H GLY A 23 17.202 21.668 -16.140 1.00 0.00 H new ATOM 0 HA2 GLY A 23 16.288 23.949 -17.044 1.00 0.00 H new ATOM 0 HA3 GLY A 23 15.829 22.990 -18.437 1.00 0.00 H new ATOM 321 N LYS A 24 14.598 21.304 -16.238 1.00 0.00 N ATOM 322 CA LYS A 24 13.346 20.851 -15.539 1.00 0.00 C ATOM 323 C LYS A 24 13.702 20.138 -14.229 1.00 0.00 C ATOM 324 O LYS A 24 14.335 19.104 -14.265 1.00 0.00 O ATOM 325 CB LYS A 24 12.577 19.897 -16.479 1.00 0.00 C ATOM 326 CG LYS A 24 11.122 19.739 -15.981 1.00 0.00 C ATOM 327 CD LYS A 24 10.495 18.473 -16.611 1.00 0.00 C ATOM 328 CE LYS A 24 8.958 18.567 -16.561 1.00 0.00 C ATOM 329 NZ LYS A 24 8.494 18.767 -15.159 1.00 0.00 N ATOM 0 H LYS A 24 15.316 20.588 -16.347 1.00 0.00 H new ATOM 0 HA LYS A 24 12.722 21.711 -15.298 1.00 0.00 H new ATOM 0 HB2 LYS A 24 12.583 20.289 -17.496 1.00 0.00 H new ATOM 0 HB3 LYS A 24 13.069 18.925 -16.509 1.00 0.00 H new ATOM 0 HG2 LYS A 24 11.105 19.664 -14.894 1.00 0.00 H new ATOM 0 HG3 LYS A 24 10.537 20.619 -16.249 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.828 18.367 -17.644 1.00 0.00 H new ATOM 0 HD3 LYS A 24 10.831 17.585 -16.075 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.618 19.394 -17.185 1.00 0.00 H new ATOM 0 HE3 LYS A 24 8.518 17.657 -16.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 7.560 18.326 -15.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.172 18.330 -14.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 8.425 19.785 -14.958 1.00 0.00 H new ATOM 343 N CYS A 25 13.294 20.681 -13.107 1.00 0.00 N ATOM 344 CA CYS A 25 13.626 20.019 -11.810 1.00 0.00 C ATOM 345 C CYS A 25 12.935 18.645 -11.685 1.00 0.00 C ATOM 346 O CYS A 25 11.828 18.506 -11.211 1.00 0.00 O ATOM 347 CB CYS A 25 13.200 20.979 -10.686 1.00 0.00 C ATOM 348 SG CYS A 25 14.243 22.424 -10.384 1.00 0.00 S ATOM 0 H CYS A 25 12.753 21.542 -13.035 1.00 0.00 H new ATOM 0 HA CYS A 25 14.696 19.819 -11.746 1.00 0.00 H new ATOM 0 HB2 CYS A 25 12.193 21.332 -10.908 1.00 0.00 H new ATOM 0 HB3 CYS A 25 13.141 20.407 -9.760 1.00 0.00 H new HETATM 353 N NH2 A 26 13.572 17.589 -12.112 1.00 0.00 N TER 356 NH2 A 26