USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 204 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 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -20:sc= 0.92 USER MOD Single : A 19 LYS NZ :NH3+ 168:sc=-0.00651 (180deg=-0.14) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.636 X(o=-0.64,f=-0.22) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot -15:sc= 0.782 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 9 1.700 -9.466 -4.674 1.00 0.00 N ATOM 2 CA CYS A 9 1.648 -8.032 -4.308 1.00 0.00 C ATOM 3 C CYS A 9 2.046 -7.808 -2.857 1.00 0.00 C ATOM 4 O CYS A 9 2.165 -8.756 -2.080 1.00 0.00 O ATOM 5 CB CYS A 9 0.250 -7.462 -4.532 1.00 0.00 C ATOM 6 SG CYS A 9 -0.145 -7.060 -6.262 1.00 0.00 S ATOM 0 HA CYS A 9 2.361 -7.517 -4.952 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.483 -8.181 -4.165 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.141 -6.560 -3.930 1.00 0.00 H new ATOM 13 N GLY A 10 2.290 -6.549 -2.520 1.00 0.00 N ATOM 14 CA GLY A 10 2.525 -6.161 -1.143 1.00 0.00 C ATOM 15 C GLY A 10 1.313 -6.392 -0.256 1.00 0.00 C ATOM 16 O GLY A 10 1.027 -7.522 0.147 1.00 0.00 O ATOM 0 H GLY A 10 2.330 -5.779 -3.187 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.371 -6.725 -0.750 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.800 -5.107 -1.108 1.00 0.00 H new ATOM 20 N GLY A 11 0.608 -5.318 0.057 1.00 0.00 N ATOM 21 CA GLY A 11 -0.593 -5.424 0.856 1.00 0.00 C ATOM 22 C GLY A 11 -0.636 -4.389 1.959 1.00 0.00 C ATOM 23 O GLY A 11 0.277 -3.572 2.085 1.00 0.00 O ATOM 0 H GLY A 11 0.848 -4.369 -0.230 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.466 -5.306 0.214 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.651 -6.421 1.293 1.00 0.00 H new ATOM 27 N ALA A 12 -1.693 -4.418 2.756 1.00 0.00 N ATOM 28 CA ALA A 12 -1.856 -3.466 3.842 1.00 0.00 C ATOM 29 C ALA A 12 -0.833 -3.716 4.942 1.00 0.00 C ATOM 30 O ALA A 12 -0.819 -4.779 5.562 1.00 0.00 O ATOM 31 CB ALA A 12 -3.267 -3.535 4.401 1.00 0.00 C ATOM 0 H ALA A 12 -2.453 -5.093 2.670 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.688 -2.465 3.445 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.372 -2.816 5.213 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.982 -3.300 3.613 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.460 -4.539 4.778 1.00 0.00 H new ATOM 37 N GLY A 13 0.031 -2.738 5.165 1.00 0.00 N ATOM 38 CA GLY A 13 1.039 -2.856 6.196 1.00 0.00 C ATOM 39 C GLY A 13 2.324 -3.461 5.679 1.00 0.00 C ATOM 40 O GLY A 13 3.242 -3.737 6.451 1.00 0.00 O ATOM 0 H GLY A 13 0.051 -1.860 4.647 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.246 -1.870 6.612 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.653 -3.470 7.009 1.00 0.00 H new ATOM 44 N ALA A 14 2.395 -3.670 4.372 1.00 0.00 N ATOM 45 CA ALA A 14 3.590 -4.223 3.757 1.00 0.00 C ATOM 46 C ALA A 14 4.534 -3.104 3.344 1.00 0.00 C ATOM 47 O ALA A 14 4.099 -2.094 2.789 1.00 0.00 O ATOM 48 CB ALA A 14 3.220 -5.079 2.557 1.00 0.00 C ATOM 0 H ALA A 14 1.639 -3.465 3.719 1.00 0.00 H new ATOM 0 HA ALA A 14 4.098 -4.854 4.486 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.126 -5.486 2.107 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.575 -5.897 2.878 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.693 -4.469 1.823 1.00 0.00 H new ATOM 54 N LYS A 15 5.817 -3.281 3.641 1.00 0.00 N ATOM 55 CA LYS A 15 6.837 -2.302 3.281 1.00 0.00 C ATOM 56 C LYS A 15 6.851 -2.061 1.773 1.00 0.00 C ATOM 57 O LYS A 15 6.706 -2.993 0.982 1.00 0.00 O ATOM 58 CB LYS A 15 8.212 -2.764 3.760 1.00 0.00 C ATOM 59 CG LYS A 15 8.576 -4.172 3.322 1.00 0.00 C ATOM 60 CD LYS A 15 9.904 -4.607 3.913 1.00 0.00 C ATOM 61 CE LYS A 15 11.072 -3.855 3.296 1.00 0.00 C ATOM 62 NZ LYS A 15 12.371 -4.288 3.873 1.00 0.00 N1+ ATOM 0 H LYS A 15 6.177 -4.099 4.133 1.00 0.00 H new ATOM 0 HA LYS A 15 6.594 -1.361 3.774 1.00 0.00 H new ATOM 0 HB2 LYS A 15 8.967 -2.072 3.387 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.242 -2.713 4.848 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.794 -4.865 3.631 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.628 -4.215 2.234 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.894 -4.441 4.990 1.00 0.00 H new ATOM 0 HD3 LYS A 15 10.038 -5.677 3.757 1.00 0.00 H new ATOM 0 HE2 LYS A 15 11.081 -4.017 2.218 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.941 -2.785 3.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 13.144 -3.753 3.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 12.372 -4.110 4.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 12.507 -5.304 3.698 1.00 0.00 H new ATOM 76 N CYS A 16 7.023 -0.810 1.383 1.00 0.00 N ATOM 77 CA CYS A 16 6.949 -0.429 -0.017 1.00 0.00 C ATOM 78 C CYS A 16 7.998 0.622 -0.358 1.00 0.00 C ATOM 79 O CYS A 16 8.468 1.354 0.511 1.00 0.00 O ATOM 80 CB CYS A 16 5.554 0.126 -0.319 1.00 0.00 C ATOM 81 SG CYS A 16 5.049 1.495 0.780 1.00 0.00 S ATOM 0 H CYS A 16 7.216 -0.037 2.020 1.00 0.00 H new ATOM 0 HA CYS A 16 7.141 -1.313 -0.625 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.528 0.473 -1.352 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.826 -0.681 -0.236 1.00 0.00 H new ATOM 86 N SER A 17 8.386 0.663 -1.623 1.00 0.00 N ATOM 87 CA SER A 17 9.213 1.741 -2.138 1.00 0.00 C ATOM 88 C SER A 17 8.344 2.649 -2.997 1.00 0.00 C ATOM 89 O SER A 17 8.503 3.868 -3.014 1.00 0.00 O ATOM 90 CB SER A 17 10.368 1.171 -2.960 1.00 0.00 C ATOM 91 OG SER A 17 11.090 0.205 -2.212 1.00 0.00 O ATOM 0 H SER A 17 8.139 -0.044 -2.316 1.00 0.00 H new ATOM 0 HA SER A 17 9.637 2.313 -1.313 1.00 0.00 H new ATOM 0 HB2 SER A 17 9.982 0.717 -3.872 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.037 1.977 -3.264 1.00 0.00 H new ATOM 0 HG SER A 17 11.824 -0.149 -2.757 1.00 0.00 H new ATOM 97 N THR A 18 7.416 2.022 -3.704 1.00 0.00 N ATOM 98 CA THR A 18 6.413 2.712 -4.490 1.00 0.00 C ATOM 99 C THR A 18 5.053 2.088 -4.206 1.00 0.00 C ATOM 100 O THR A 18 4.974 1.102 -3.471 1.00 0.00 O ATOM 101 CB THR A 18 6.714 2.609 -5.999 1.00 0.00 C ATOM 102 OG1 THR A 18 6.869 1.230 -6.371 1.00 0.00 O ATOM 103 CG2 THR A 18 7.974 3.383 -6.360 1.00 0.00 C ATOM 0 H THR A 18 7.340 1.006 -3.746 1.00 0.00 H new ATOM 0 HA THR A 18 6.419 3.766 -4.214 1.00 0.00 H new ATOM 0 HB THR A 18 5.877 3.044 -6.545 1.00 0.00 H new ATOM 0 HG1 THR A 18 7.076 0.698 -5.575 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.162 3.293 -7.430 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.842 4.434 -6.102 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.821 2.977 -5.807 1.00 0.00 H new ATOM 111 N LYS A 19 3.986 2.628 -4.780 1.00 0.00 N ATOM 112 CA LYS A 19 2.671 2.026 -4.600 1.00 0.00 C ATOM 113 C LYS A 19 2.549 0.789 -5.481 1.00 0.00 C ATOM 114 O LYS A 19 1.679 -0.051 -5.276 1.00 0.00 O ATOM 115 CB LYS A 19 1.550 3.028 -4.900 1.00 0.00 C ATOM 116 CG LYS A 19 1.364 3.359 -6.372 1.00 0.00 C ATOM 117 CD LYS A 19 0.358 4.486 -6.551 1.00 0.00 C ATOM 118 CE LYS A 19 0.060 4.757 -8.015 1.00 0.00 C ATOM 119 NZ LYS A 19 -0.652 3.622 -8.660 1.00 0.00 N1+ ATOM 0 H LYS A 19 4.002 3.465 -5.363 1.00 0.00 H new ATOM 0 HA LYS A 19 2.565 1.730 -3.556 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.613 2.630 -4.511 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.753 3.951 -4.358 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.321 3.647 -6.808 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.023 2.473 -6.908 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.567 4.231 -6.034 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.744 5.393 -6.086 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.545 5.660 -8.100 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.993 4.948 -8.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.014 3.922 -9.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.005 2.826 -8.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.446 3.324 -8.059 1.00 0.00 H new ATOM 133 N SER A 20 3.458 0.675 -6.443 1.00 0.00 N ATOM 134 CA SER A 20 3.497 -0.469 -7.341 1.00 0.00 C ATOM 135 C SER A 20 4.084 -1.694 -6.638 1.00 0.00 C ATOM 136 O SER A 20 4.136 -2.788 -7.204 1.00 0.00 O ATOM 137 CB SER A 20 4.323 -0.121 -8.574 1.00 0.00 C ATOM 138 OG SER A 20 3.890 1.107 -9.138 1.00 0.00 O ATOM 0 H SER A 20 4.184 1.369 -6.620 1.00 0.00 H new ATOM 0 HA SER A 20 2.479 -0.711 -7.645 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.377 -0.051 -8.304 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.235 -0.917 -9.313 1.00 0.00 H new ATOM 0 HG SER A 20 4.433 1.314 -9.927 1.00 0.00 H new ATOM 144 N ASP A 21 4.527 -1.500 -5.398 1.00 0.00 N ATOM 145 CA ASP A 21 5.025 -2.601 -4.582 1.00 0.00 C ATOM 146 C ASP A 21 3.863 -3.324 -3.921 1.00 0.00 C ATOM 147 O ASP A 21 4.044 -4.317 -3.218 1.00 0.00 O ATOM 148 CB ASP A 21 6.005 -2.099 -3.515 1.00 0.00 C ATOM 149 CG ASP A 21 7.354 -1.718 -4.089 1.00 0.00 C ATOM 150 OD1 ASP A 21 7.584 -0.519 -4.348 1.00 0.00 O ATOM 151 OD2 ASP A 21 8.199 -2.616 -4.277 1.00 0.00 O1- ATOM 0 H ASP A 21 4.551 -0.590 -4.938 1.00 0.00 H new ATOM 0 HA ASP A 21 5.558 -3.293 -5.234 1.00 0.00 H new ATOM 0 HB2 ASP A 21 5.573 -1.235 -3.010 1.00 0.00 H new ATOM 0 HB3 ASP A 21 6.142 -2.874 -2.761 1.00 0.00 H new ATOM 156 N CYS A 22 2.668 -2.807 -4.148 1.00 0.00 N ATOM 157 CA CYS A 22 1.447 -3.416 -3.652 1.00 0.00 C ATOM 158 C CYS A 22 0.401 -3.414 -4.763 1.00 0.00 C ATOM 159 O CYS A 22 0.545 -2.689 -5.749 1.00 0.00 O ATOM 160 CB CYS A 22 0.944 -2.657 -2.419 1.00 0.00 C ATOM 161 SG CYS A 22 2.086 -2.702 -0.994 1.00 0.00 S ATOM 0 H CYS A 22 2.517 -1.951 -4.683 1.00 0.00 H new ATOM 0 HA CYS A 22 1.641 -4.446 -3.354 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.765 -1.618 -2.694 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.015 -3.076 -2.115 1.00 0.00 H new ATOM 166 N CYS A 23 -0.627 -4.246 -4.636 1.00 0.00 N ATOM 167 CA CYS A 23 -1.688 -4.290 -5.639 1.00 0.00 C ATOM 168 C CYS A 23 -2.481 -2.994 -5.619 1.00 0.00 C ATOM 169 O CYS A 23 -2.565 -2.330 -4.582 1.00 0.00 O ATOM 170 CB CYS A 23 -2.627 -5.477 -5.400 1.00 0.00 C ATOM 171 SG CYS A 23 -2.173 -7.012 -6.285 1.00 0.00 S ATOM 0 H CYS A 23 -0.749 -4.893 -3.857 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.222 -4.414 -6.616 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.657 -5.687 -4.331 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.635 -5.189 -5.697 1.00 0.00 H new ATOM 176 N SER A 24 -3.039 -2.635 -6.774 1.00 0.00 N ATOM 177 CA SER A 24 -3.824 -1.414 -6.914 1.00 0.00 C ATOM 178 C SER A 24 -4.969 -1.390 -5.908 1.00 0.00 C ATOM 179 O SER A 24 -6.035 -1.972 -6.134 1.00 0.00 O ATOM 180 CB SER A 24 -4.364 -1.288 -8.340 1.00 0.00 C ATOM 181 OG SER A 24 -5.114 -0.094 -8.501 1.00 0.00 O ATOM 0 H SER A 24 -2.959 -3.180 -7.633 1.00 0.00 H new ATOM 0 HA SER A 24 -3.173 -0.564 -6.711 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.535 -1.298 -9.048 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.991 -2.149 -8.572 1.00 0.00 H new ATOM 0 HG SER A 24 -5.446 -0.038 -9.421 1.00 0.00 H new ATOM 187 N GLY A 25 -4.729 -0.706 -4.805 1.00 0.00 N ATOM 188 CA GLY A 25 -5.674 -0.661 -3.720 1.00 0.00 C ATOM 189 C GLY A 25 -4.973 -0.324 -2.430 1.00 0.00 C ATOM 190 O GLY A 25 -5.483 0.441 -1.605 1.00 0.00 O ATOM 0 H GLY A 25 -3.876 -0.171 -4.642 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -6.443 0.083 -3.929 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.178 -1.623 -3.627 1.00 0.00 H new ATOM 194 N LEU A 26 -3.786 -0.887 -2.271 1.00 0.00 N ATOM 195 CA LEU A 26 -2.932 -0.564 -1.146 1.00 0.00 C ATOM 196 C LEU A 26 -1.885 0.438 -1.606 1.00 0.00 C ATOM 197 O LEU A 26 -1.004 0.111 -2.399 1.00 0.00 O ATOM 198 CB LEU A 26 -2.235 -1.808 -0.574 1.00 0.00 C ATOM 199 CG LEU A 26 -3.132 -2.992 -0.172 1.00 0.00 C ATOM 200 CD1 LEU A 26 -4.355 -2.523 0.598 1.00 0.00 C ATOM 201 CD2 LEU A 26 -3.534 -3.818 -1.385 1.00 0.00 C ATOM 0 H LEU A 26 -3.392 -1.575 -2.914 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.552 -0.145 -0.353 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.517 -2.163 -1.313 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.665 -1.503 0.303 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.549 -3.633 0.489 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.968 -3.383 0.867 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.038 -2.006 1.504 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.938 -1.843 -0.024 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.167 -4.647 -1.067 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.083 -3.190 -2.087 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.640 -4.210 -1.871 1.00 0.00 H new ATOM 213 N TRP A 27 -1.991 1.656 -1.116 1.00 0.00 N ATOM 214 CA TRP A 27 -1.129 2.736 -1.570 1.00 0.00 C ATOM 215 C TRP A 27 0.036 2.916 -0.612 1.00 0.00 C ATOM 216 O TRP A 27 -0.094 2.678 0.585 1.00 0.00 O ATOM 217 CB TRP A 27 -1.938 4.028 -1.709 1.00 0.00 C ATOM 218 CG TRP A 27 -2.883 4.003 -2.875 1.00 0.00 C ATOM 219 CD1 TRP A 27 -3.884 3.100 -3.103 1.00 0.00 C ATOM 220 CD2 TRP A 27 -2.913 4.920 -3.976 1.00 0.00 C ATOM 221 NE1 TRP A 27 -4.523 3.392 -4.282 1.00 0.00 N ATOM 222 CE2 TRP A 27 -3.948 4.506 -4.834 1.00 0.00 C ATOM 223 CE3 TRP A 27 -2.164 6.049 -4.320 1.00 0.00 C ATOM 224 CZ2 TRP A 27 -4.251 5.181 -6.013 1.00 0.00 C ATOM 225 CZ3 TRP A 27 -2.467 6.717 -5.491 1.00 0.00 C ATOM 226 CH2 TRP A 27 -3.503 6.282 -6.324 1.00 0.00 C ATOM 0 H TRP A 27 -2.666 1.927 -0.401 1.00 0.00 H new ATOM 0 HA TRP A 27 -0.722 2.483 -2.549 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.504 4.197 -0.793 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -1.254 4.869 -1.820 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -4.135 2.277 -2.450 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -5.300 2.865 -4.682 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -1.363 6.393 -3.682 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -5.049 4.847 -6.659 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -1.894 7.590 -5.768 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -3.716 6.827 -7.232 1.00 0.00 H new ATOM 237 N CYS A 28 1.173 3.334 -1.143 1.00 0.00 N ATOM 238 CA CYS A 28 2.393 3.428 -0.357 1.00 0.00 C ATOM 239 C CYS A 28 2.481 4.774 0.348 1.00 0.00 C ATOM 240 O CYS A 28 2.465 5.825 -0.297 1.00 0.00 O ATOM 241 CB CYS A 28 3.613 3.222 -1.257 1.00 0.00 C ATOM 242 SG CYS A 28 5.205 3.158 -0.373 1.00 0.00 S ATOM 0 H CYS A 28 1.277 3.615 -2.118 1.00 0.00 H new ATOM 0 HA CYS A 28 2.374 2.646 0.402 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.484 2.294 -1.815 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.650 4.030 -1.987 1.00 0.00 H new ATOM 247 N SER A 29 2.556 4.740 1.672 1.00 0.00 N ATOM 248 CA SER A 29 2.687 5.952 2.463 1.00 0.00 C ATOM 249 C SER A 29 4.109 6.493 2.346 1.00 0.00 C ATOM 250 O SER A 29 4.991 6.138 3.134 1.00 0.00 O ATOM 251 CB SER A 29 2.339 5.665 3.927 1.00 0.00 C ATOM 252 OG SER A 29 2.301 6.854 4.700 1.00 0.00 O ATOM 0 H SER A 29 2.528 3.881 2.221 1.00 0.00 H new ATOM 0 HA SER A 29 1.994 6.704 2.086 1.00 0.00 H new ATOM 0 HB2 SER A 29 1.372 5.165 3.980 1.00 0.00 H new ATOM 0 HB3 SER A 29 3.075 4.980 4.349 1.00 0.00 H new ATOM 0 HG SER A 29 2.075 6.634 5.628 1.00 0.00 H new ATOM 258 N GLY A 30 4.328 7.330 1.340 1.00 0.00 N ATOM 259 CA GLY A 30 5.649 7.868 1.088 1.00 0.00 C ATOM 260 C GLY A 30 6.577 6.818 0.520 1.00 0.00 C ATOM 261 O GLY A 30 6.695 6.675 -0.698 1.00 0.00 O ATOM 0 H GLY A 30 3.608 7.647 0.691 1.00 0.00 H new ATOM 0 HA2 GLY A 30 5.576 8.704 0.393 1.00 0.00 H new ATOM 0 HA3 GLY A 30 6.066 8.260 2.016 1.00 0.00 H new ATOM 265 N SER A 31 7.225 6.082 1.404 1.00 0.00 N ATOM 266 CA SER A 31 8.111 5.001 1.010 1.00 0.00 C ATOM 267 C SER A 31 8.295 4.030 2.169 1.00 0.00 C ATOM 268 O SER A 31 9.334 3.375 2.294 1.00 0.00 O ATOM 269 CB SER A 31 9.460 5.571 0.566 1.00 0.00 C ATOM 270 OG SER A 31 9.954 6.499 1.519 1.00 0.00 O ATOM 0 H SER A 31 7.153 6.216 2.413 1.00 0.00 H new ATOM 0 HA SER A 31 7.669 4.460 0.173 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.177 4.760 0.436 1.00 0.00 H new ATOM 0 HB3 SER A 31 9.352 6.060 -0.402 1.00 0.00 H new ATOM 0 HG SER A 31 10.818 6.850 1.217 1.00 0.00 H new ATOM 276 N GLY A 32 7.282 3.948 3.022 1.00 0.00 N ATOM 277 CA GLY A 32 7.359 3.088 4.184 1.00 0.00 C ATOM 278 C GLY A 32 6.580 1.804 4.001 1.00 0.00 C ATOM 279 O GLY A 32 7.140 0.783 3.607 1.00 0.00 O ATOM 0 H GLY A 32 6.407 4.464 2.928 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.403 2.851 4.389 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.976 3.622 5.054 1.00 0.00 H new ATOM 283 N HIS A 33 5.287 1.856 4.281 1.00 0.00 N ATOM 284 CA HIS A 33 4.423 0.688 4.139 1.00 0.00 C ATOM 285 C HIS A 33 3.079 1.077 3.539 1.00 0.00 C ATOM 286 O HIS A 33 2.567 2.171 3.785 1.00 0.00 O ATOM 287 CB HIS A 33 4.226 -0.035 5.483 1.00 0.00 C ATOM 288 CG HIS A 33 4.193 0.862 6.682 1.00 0.00 C ATOM 289 ND1 HIS A 33 3.032 1.363 7.231 1.00 0.00 N ATOM 290 CD2 HIS A 33 5.203 1.328 7.450 1.00 0.00 C ATOM 291 CE1 HIS A 33 3.333 2.102 8.285 1.00 0.00 C ATOM 292 NE2 HIS A 33 4.644 2.095 8.440 1.00 0.00 N ATOM 0 H HIS A 33 4.809 2.695 4.609 1.00 0.00 H new ATOM 0 HA HIS A 33 4.918 -0.004 3.458 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.294 -0.598 5.443 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.031 -0.759 5.611 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.256 1.132 7.310 1.00 0.00 H new ATOM 0 HE1 HIS A 33 2.626 2.623 8.913 1.00 0.00 H new ATOM 0 HE2 HIS A 33 5.157 2.581 9.176 1.00 0.00 H new ATOM 301 N CYS A 34 2.531 0.176 2.734 1.00 0.00 N ATOM 302 CA CYS A 34 1.261 0.401 2.056 1.00 0.00 C ATOM 303 C CYS A 34 0.103 0.461 3.047 1.00 0.00 C ATOM 304 O CYS A 34 0.073 -0.283 4.029 1.00 0.00 O ATOM 305 CB CYS A 34 1.002 -0.714 1.035 1.00 0.00 C ATOM 306 SG CYS A 34 2.182 -0.774 -0.354 1.00 0.00 S ATOM 0 H CYS A 34 2.954 -0.730 2.533 1.00 0.00 H new ATOM 0 HA CYS A 34 1.325 1.361 1.544 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.024 -1.673 1.553 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.004 -0.592 0.633 1.00 0.00 H new ATOM 311 N TYR A 35 -0.840 1.355 2.791 1.00 0.00 N ATOM 312 CA TYR A 35 -2.042 1.452 3.603 1.00 0.00 C ATOM 313 C TYR A 35 -3.259 1.064 2.772 1.00 0.00 C ATOM 314 O TYR A 35 -3.285 1.267 1.555 1.00 0.00 O ATOM 315 CB TYR A 35 -2.206 2.863 4.188 1.00 0.00 C ATOM 316 CG TYR A 35 -2.233 3.978 3.162 1.00 0.00 C ATOM 317 CD1 TYR A 35 -1.056 4.568 2.723 1.00 0.00 C ATOM 318 CD2 TYR A 35 -3.433 4.447 2.645 1.00 0.00 C ATOM 319 CE1 TYR A 35 -1.072 5.589 1.795 1.00 0.00 C ATOM 320 CE2 TYR A 35 -3.457 5.467 1.714 1.00 0.00 C ATOM 321 CZ TYR A 35 -2.274 6.035 1.293 1.00 0.00 C ATOM 322 OH TYR A 35 -2.292 7.051 0.365 1.00 0.00 O ATOM 0 H TYR A 35 -0.795 2.026 2.024 1.00 0.00 H new ATOM 0 HA TYR A 35 -1.951 0.760 4.441 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -3.130 2.897 4.765 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.389 3.049 4.885 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.111 4.222 3.115 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -4.362 4.007 2.976 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -0.146 6.036 1.464 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -4.398 5.818 1.318 1.00 0.00 H new ATOM 0 HH TYR A 35 -3.218 7.246 0.112 1.00 0.00 H new ATOM 332 N HIS A 36 -4.261 0.505 3.435 1.00 0.00 N ATOM 333 CA HIS A 36 -5.432 -0.029 2.749 1.00 0.00 C ATOM 334 C HIS A 36 -6.426 1.073 2.370 1.00 0.00 C ATOM 335 O HIS A 36 -7.536 1.140 2.894 1.00 0.00 O ATOM 336 CB HIS A 36 -6.102 -1.136 3.593 1.00 0.00 C ATOM 337 CG HIS A 36 -6.664 -0.709 4.926 1.00 0.00 C ATOM 338 ND1 HIS A 36 -7.514 -1.505 5.661 1.00 0.00 N ATOM 339 CD2 HIS A 36 -6.495 0.422 5.656 1.00 0.00 C ATOM 340 CE1 HIS A 36 -7.843 -0.888 6.778 1.00 0.00 C ATOM 341 NE2 HIS A 36 -7.238 0.285 6.801 1.00 0.00 N ATOM 0 H HIS A 36 -4.288 0.409 4.450 1.00 0.00 H new ATOM 0 HA HIS A 36 -5.092 -0.477 1.815 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -6.909 -1.574 3.005 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -5.370 -1.925 3.767 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -5.888 1.273 5.386 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -8.497 -1.276 7.545 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -7.311 0.976 7.548 1.00 0.00 H new ATOM 350 N ARG A 37 -6.018 1.924 1.434 1.00 0.00 N ATOM 351 CA ARG A 37 -6.867 3.011 0.952 1.00 0.00 C ATOM 352 C ARG A 37 -8.137 2.441 0.332 1.00 0.00 C ATOM 353 O ARG A 37 -9.247 2.747 0.760 1.00 0.00 O ATOM 354 CB ARG A 37 -6.105 3.862 -0.074 1.00 0.00 C ATOM 355 CG ARG A 37 -6.722 5.233 -0.337 1.00 0.00 C ATOM 356 CD ARG A 37 -7.966 5.162 -1.212 1.00 0.00 C ATOM 357 NE ARG A 37 -7.650 4.847 -2.607 1.00 0.00 N ATOM 358 CZ ARG A 37 -8.491 4.241 -3.447 1.00 0.00 C ATOM 359 NH1 ARG A 37 -9.695 3.859 -3.032 1.00 0.00 N1+ ATOM 360 NH2 ARG A 37 -8.133 4.031 -4.708 1.00 0.00 N ATOM 0 H ARG A 37 -5.100 1.882 0.991 1.00 0.00 H new ATOM 0 HA ARG A 37 -7.142 3.647 1.793 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -5.081 3.998 0.274 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -6.052 3.314 -1.015 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -6.979 5.699 0.614 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -5.982 5.873 -0.817 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -8.643 4.405 -0.816 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -8.493 6.115 -1.168 1.00 0.00 H new ATOM 0 HE ARG A 37 -6.729 5.107 -2.959 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -9.980 4.029 -2.067 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -10.334 3.396 -3.678 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -7.215 4.333 -5.035 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -8.776 3.568 -5.350 1.00 0.00 H new ATOM 374 N ARG A 38 -7.951 1.595 -0.667 1.00 0.00 N ATOM 375 CA ARG A 38 -9.064 0.941 -1.353 1.00 0.00 C ATOM 376 C ARG A 38 -9.573 -0.238 -0.525 1.00 0.00 C ATOM 377 O ARG A 38 -10.527 -0.916 -0.912 1.00 0.00 O ATOM 378 CB ARG A 38 -8.594 0.450 -2.723 1.00 0.00 C ATOM 379 CG ARG A 38 -9.693 -0.070 -3.636 1.00 0.00 C ATOM 380 CD ARG A 38 -9.093 -0.779 -4.839 1.00 0.00 C ATOM 381 NE ARG A 38 -10.103 -1.223 -5.797 1.00 0.00 N ATOM 382 CZ ARG A 38 -10.187 -2.470 -6.262 1.00 0.00 C ATOM 383 NH1 ARG A 38 -9.432 -3.434 -5.744 1.00 0.00 N1+ ATOM 384 NH2 ARG A 38 -11.052 -2.757 -7.224 1.00 0.00 N ATOM 0 H ARG A 38 -7.032 1.340 -1.027 1.00 0.00 H new ATOM 0 HA ARG A 38 -9.878 1.655 -1.481 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -8.081 1.268 -3.228 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -7.861 -0.343 -2.575 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -10.337 -0.756 -3.086 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -10.319 0.758 -3.969 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -8.395 -0.108 -5.339 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -8.519 -1.640 -4.498 1.00 0.00 H new ATOM 0 HE ARG A 38 -10.783 -0.539 -6.129 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -8.783 -3.222 -4.986 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -9.502 -4.386 -6.105 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -11.651 -2.025 -7.606 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -11.119 -3.710 -7.582 1.00 0.00 H new ATOM 398 N TYR A 39 -8.925 -0.454 0.622 1.00 0.00 N ATOM 399 CA TYR A 39 -9.193 -1.594 1.501 1.00 0.00 C ATOM 400 C TYR A 39 -8.654 -2.880 0.893 1.00 0.00 C ATOM 401 O TYR A 39 -7.790 -3.540 1.469 1.00 0.00 O ATOM 402 CB TYR A 39 -10.686 -1.716 1.835 1.00 0.00 C ATOM 403 CG TYR A 39 -11.221 -0.536 2.615 1.00 0.00 C ATOM 404 CD1 TYR A 39 -11.004 -0.431 3.983 1.00 0.00 C ATOM 405 CD2 TYR A 39 -11.936 0.473 1.985 1.00 0.00 C ATOM 406 CE1 TYR A 39 -11.487 0.645 4.700 1.00 0.00 C ATOM 407 CE2 TYR A 39 -12.422 1.553 2.694 1.00 0.00 C ATOM 408 CZ TYR A 39 -12.194 1.634 4.051 1.00 0.00 C ATOM 409 OH TYR A 39 -12.681 2.707 4.762 1.00 0.00 O ATOM 0 H TYR A 39 -8.192 0.164 0.970 1.00 0.00 H new ATOM 0 HA TYR A 39 -8.670 -1.418 2.441 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -11.252 -1.817 0.909 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -10.850 -2.627 2.410 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -10.448 -1.204 4.494 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -12.115 0.412 0.922 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -11.312 0.711 5.764 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -12.977 2.329 2.189 1.00 0.00 H new ATOM 0 HH TYR A 39 -13.155 3.314 4.155 1.00 0.00 H new ATOM 419 N THR A 40 -9.163 -3.211 -0.268 1.00 0.00 N ATOM 420 CA THR A 40 -8.689 -4.349 -1.039 1.00 0.00 C ATOM 421 C THR A 40 -9.049 -4.160 -2.514 1.00 0.00 C ATOM 422 O THR A 40 -8.194 -3.668 -3.280 1.00 0.00 O ATOM 423 CB THR A 40 -9.281 -5.684 -0.524 1.00 0.00 C ATOM 424 OG1 THR A 40 -8.984 -5.853 0.872 1.00 0.00 O ATOM 425 CG2 THR A 40 -8.717 -6.863 -1.305 1.00 0.00 C ATOM 426 OXT THR A 40 -10.196 -4.481 -2.897 1.00 0.00 O ATOM 0 H THR A 40 -9.924 -2.698 -0.714 1.00 0.00 H new ATOM 0 HA THR A 40 -7.606 -4.400 -0.923 1.00 0.00 H new ATOM 0 HB THR A 40 -10.361 -5.650 -0.666 1.00 0.00 H new ATOM 0 HG1 THR A 40 -8.277 -5.228 1.134 1.00 0.00 H new ATOM 0 HG21 THR A 40 -9.147 -7.790 -0.926 1.00 0.00 H new ATOM 0 HG22 THR A 40 -8.966 -6.753 -2.360 1.00 0.00 H new ATOM 0 HG23 THR A 40 -7.634 -6.892 -1.189 1.00 0.00 H new TER 434 THR A 40