USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=12 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+ 168:sc= -0.0273 (180deg=-0.189) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -127:sc= 0.0181 (180deg=0) 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 -83:sc= 1.34 USER MOD Single : A 31 SER OG : rot -32:sc= 0.0462 USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HE2:sc= 1.1 K(o=1.1,f=-6!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot -160:sc= -0.0477 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 9 2.339 -8.304 -5.466 1.00 0.00 N ATOM 2 CA CYS A 9 1.807 -7.122 -4.759 1.00 0.00 C ATOM 3 C CYS A 9 2.320 -7.073 -3.325 1.00 0.00 C ATOM 4 O CYS A 9 3.216 -7.828 -2.956 1.00 0.00 O ATOM 5 CB CYS A 9 0.280 -7.131 -4.777 1.00 0.00 C ATOM 6 SG CYS A 9 -0.461 -6.555 -6.335 1.00 0.00 S ATOM 0 HA CYS A 9 2.156 -6.229 -5.278 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.067 -8.145 -4.578 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.084 -6.504 -3.963 1.00 0.00 H new ATOM 13 N GLY A 10 1.749 -6.190 -2.521 1.00 0.00 N ATOM 14 CA GLY A 10 2.205 -6.028 -1.162 1.00 0.00 C ATOM 15 C GLY A 10 1.120 -6.360 -0.165 1.00 0.00 C ATOM 16 O GLY A 10 0.997 -7.503 0.276 1.00 0.00 O ATOM 0 H GLY A 10 0.975 -5.582 -2.789 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.068 -6.671 -0.989 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.537 -5.001 -1.010 1.00 0.00 H new ATOM 20 N GLY A 11 0.334 -5.356 0.184 1.00 0.00 N ATOM 21 CA GLY A 11 -0.753 -5.546 1.116 1.00 0.00 C ATOM 22 C GLY A 11 -0.747 -4.493 2.197 1.00 0.00 C ATOM 23 O GLY A 11 0.138 -3.636 2.229 1.00 0.00 O ATOM 0 H GLY A 11 0.432 -4.403 -0.166 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.702 -5.514 0.581 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.676 -6.534 1.569 1.00 0.00 H new ATOM 27 N ALA A 12 -1.725 -4.546 3.084 1.00 0.00 N ATOM 28 CA ALA A 12 -1.821 -3.576 4.158 1.00 0.00 C ATOM 29 C ALA A 12 -0.727 -3.812 5.188 1.00 0.00 C ATOM 30 O ALA A 12 -0.696 -4.849 5.850 1.00 0.00 O ATOM 31 CB ALA A 12 -3.189 -3.640 4.810 1.00 0.00 C ATOM 0 H ALA A 12 -2.463 -5.250 3.081 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.687 -2.580 3.736 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.244 -2.906 5.614 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.957 -3.423 4.067 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.351 -4.638 5.218 1.00 0.00 H new ATOM 37 N GLY A 13 0.177 -2.856 5.306 1.00 0.00 N ATOM 38 CA GLY A 13 1.271 -2.984 6.244 1.00 0.00 C ATOM 39 C GLY A 13 2.516 -3.549 5.598 1.00 0.00 C ATOM 40 O GLY A 13 3.539 -3.730 6.257 1.00 0.00 O ATOM 0 H GLY A 13 0.174 -1.990 4.767 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.497 -2.007 6.671 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.967 -3.629 7.068 1.00 0.00 H new ATOM 44 N ALA A 14 2.430 -3.826 4.303 1.00 0.00 N ATOM 45 CA ALA A 14 3.562 -4.367 3.565 1.00 0.00 C ATOM 46 C ALA A 14 4.593 -3.282 3.307 1.00 0.00 C ATOM 47 O ALA A 14 4.246 -2.114 3.145 1.00 0.00 O ATOM 48 CB ALA A 14 3.095 -4.974 2.255 1.00 0.00 C ATOM 0 H ALA A 14 1.589 -3.685 3.744 1.00 0.00 H new ATOM 0 HA ALA A 14 4.026 -5.150 4.165 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.952 -5.375 1.714 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.386 -5.777 2.458 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.611 -4.207 1.651 1.00 0.00 H new ATOM 54 N LYS A 15 5.856 -3.675 3.280 1.00 0.00 N ATOM 55 CA LYS A 15 6.951 -2.736 3.087 1.00 0.00 C ATOM 56 C LYS A 15 7.014 -2.278 1.635 1.00 0.00 C ATOM 57 O LYS A 15 7.017 -3.098 0.714 1.00 0.00 O ATOM 58 CB LYS A 15 8.275 -3.390 3.478 1.00 0.00 C ATOM 59 CG LYS A 15 8.316 -3.888 4.914 1.00 0.00 C ATOM 60 CD LYS A 15 9.552 -4.735 5.168 1.00 0.00 C ATOM 61 CE LYS A 15 9.615 -5.227 6.605 1.00 0.00 C ATOM 62 NZ LYS A 15 8.418 -6.030 6.978 1.00 0.00 N1+ ATOM 0 H LYS A 15 6.151 -4.645 3.390 1.00 0.00 H new ATOM 0 HA LYS A 15 6.776 -1.867 3.721 1.00 0.00 H new ATOM 0 HB2 LYS A 15 8.467 -4.228 2.808 1.00 0.00 H new ATOM 0 HB3 LYS A 15 9.081 -2.672 3.330 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.308 -3.038 5.597 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.421 -4.474 5.124 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.552 -5.589 4.491 1.00 0.00 H new ATOM 0 HD3 LYS A 15 10.445 -4.151 4.944 1.00 0.00 H new ATOM 0 HE2 LYS A 15 10.512 -5.831 6.741 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.701 -4.373 7.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 8.591 -6.511 7.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 7.594 -5.402 7.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 8.232 -6.739 6.240 1.00 0.00 H new ATOM 76 N CYS A 16 7.076 -0.974 1.433 1.00 0.00 N ATOM 77 CA CYS A 16 7.060 -0.409 0.095 1.00 0.00 C ATOM 78 C CYS A 16 7.938 0.832 0.009 1.00 0.00 C ATOM 79 O CYS A 16 8.011 1.622 0.950 1.00 0.00 O ATOM 80 CB CYS A 16 5.625 -0.048 -0.290 1.00 0.00 C ATOM 81 SG CYS A 16 4.836 1.128 0.865 1.00 0.00 S ATOM 0 H CYS A 16 7.138 -0.284 2.181 1.00 0.00 H new ATOM 0 HA CYS A 16 7.455 -1.155 -0.595 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.623 0.382 -1.292 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.028 -0.959 -0.333 1.00 0.00 H new ATOM 86 N SER A 17 8.639 0.974 -1.106 1.00 0.00 N ATOM 87 CA SER A 17 9.329 2.214 -1.420 1.00 0.00 C ATOM 88 C SER A 17 8.606 2.886 -2.581 1.00 0.00 C ATOM 89 O SER A 17 8.838 4.055 -2.896 1.00 0.00 O ATOM 90 CB SER A 17 10.796 1.944 -1.774 1.00 0.00 C ATOM 91 OG SER A 17 11.541 3.149 -1.857 1.00 0.00 O ATOM 0 H SER A 17 8.744 0.243 -1.810 1.00 0.00 H new ATOM 0 HA SER A 17 9.320 2.872 -0.551 1.00 0.00 H new ATOM 0 HB2 SER A 17 11.239 1.292 -1.021 1.00 0.00 H new ATOM 0 HB3 SER A 17 10.850 1.415 -2.725 1.00 0.00 H new ATOM 0 HG SER A 17 12.472 2.943 -2.083 1.00 0.00 H new ATOM 97 N THR A 18 7.728 2.115 -3.210 1.00 0.00 N ATOM 98 CA THR A 18 6.868 2.595 -4.275 1.00 0.00 C ATOM 99 C THR A 18 5.485 1.982 -4.113 1.00 0.00 C ATOM 100 O THR A 18 5.349 0.891 -3.556 1.00 0.00 O ATOM 101 CB THR A 18 7.417 2.212 -5.663 1.00 0.00 C ATOM 102 OG1 THR A 18 7.794 0.827 -5.677 1.00 0.00 O ATOM 103 CG2 THR A 18 8.613 3.072 -6.046 1.00 0.00 C ATOM 0 H THR A 18 7.594 1.128 -2.990 1.00 0.00 H new ATOM 0 HA THR A 18 6.824 3.682 -4.209 1.00 0.00 H new ATOM 0 HB THR A 18 6.626 2.385 -6.393 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.140 0.591 -6.563 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.975 2.775 -7.030 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.315 4.120 -6.070 1.00 0.00 H new ATOM 0 HG23 THR A 18 9.408 2.938 -5.312 1.00 0.00 H new ATOM 111 N LYS A 19 4.457 2.673 -4.588 1.00 0.00 N ATOM 112 CA LYS A 19 3.098 2.156 -4.485 1.00 0.00 C ATOM 113 C LYS A 19 2.872 1.036 -5.488 1.00 0.00 C ATOM 114 O LYS A 19 1.953 0.232 -5.336 1.00 0.00 O ATOM 115 CB LYS A 19 2.062 3.258 -4.697 1.00 0.00 C ATOM 116 CG LYS A 19 2.111 3.907 -6.069 1.00 0.00 C ATOM 117 CD LYS A 19 0.948 4.864 -6.264 1.00 0.00 C ATOM 118 CE LYS A 19 0.986 5.520 -7.635 1.00 0.00 C ATOM 119 NZ LYS A 19 -0.189 6.404 -7.856 1.00 0.00 N1+ ATOM 0 H LYS A 19 4.535 3.582 -5.043 1.00 0.00 H new ATOM 0 HA LYS A 19 2.976 1.762 -3.476 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.067 2.840 -4.541 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.207 4.027 -3.939 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.052 4.445 -6.187 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.085 3.137 -6.840 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.008 4.325 -6.144 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.975 5.633 -5.492 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.902 6.102 -7.735 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.012 4.750 -8.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.659 6.141 -8.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.857 6.297 -7.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.126 7.393 -7.911 1.00 0.00 H new ATOM 133 N SER A 20 3.723 0.984 -6.503 1.00 0.00 N ATOM 134 CA SER A 20 3.639 -0.041 -7.530 1.00 0.00 C ATOM 135 C SER A 20 3.974 -1.415 -6.954 1.00 0.00 C ATOM 136 O SER A 20 3.687 -2.442 -7.568 1.00 0.00 O ATOM 137 CB SER A 20 4.595 0.303 -8.668 1.00 0.00 C ATOM 138 OG SER A 20 4.411 1.645 -9.085 1.00 0.00 O ATOM 0 H SER A 20 4.486 1.647 -6.636 1.00 0.00 H new ATOM 0 HA SER A 20 2.619 -0.076 -7.911 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.625 0.156 -8.342 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.427 -0.371 -9.508 1.00 0.00 H new ATOM 0 HG SER A 20 5.033 1.849 -9.814 1.00 0.00 H new ATOM 144 N ASP A 21 4.581 -1.427 -5.771 1.00 0.00 N ATOM 145 CA ASP A 21 4.915 -2.675 -5.099 1.00 0.00 C ATOM 146 C ASP A 21 3.640 -3.396 -4.679 1.00 0.00 C ATOM 147 O ASP A 21 3.504 -4.605 -4.866 1.00 0.00 O ATOM 148 CB ASP A 21 5.799 -2.413 -3.873 1.00 0.00 C ATOM 149 CG ASP A 21 6.373 -3.691 -3.287 1.00 0.00 C ATOM 150 OD1 ASP A 21 5.604 -4.524 -2.773 1.00 0.00 O ATOM 151 OD2 ASP A 21 7.610 -3.863 -3.336 1.00 0.00 O1- ATOM 0 H ASP A 21 4.851 -0.587 -5.260 1.00 0.00 H new ATOM 0 HA ASP A 21 5.471 -3.304 -5.795 1.00 0.00 H new ATOM 0 HB2 ASP A 21 6.615 -1.747 -4.153 1.00 0.00 H new ATOM 0 HB3 ASP A 21 5.214 -1.898 -3.111 1.00 0.00 H new ATOM 156 N CYS A 22 2.693 -2.639 -4.145 1.00 0.00 N ATOM 157 CA CYS A 22 1.439 -3.201 -3.669 1.00 0.00 C ATOM 158 C CYS A 22 0.362 -3.136 -4.750 1.00 0.00 C ATOM 159 O CYS A 22 0.555 -2.499 -5.785 1.00 0.00 O ATOM 160 CB CYS A 22 0.978 -2.471 -2.407 1.00 0.00 C ATOM 161 SG CYS A 22 2.084 -2.695 -0.974 1.00 0.00 S ATOM 0 H CYS A 22 2.771 -1.628 -4.030 1.00 0.00 H new ATOM 0 HA CYS A 22 1.606 -4.250 -3.426 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.895 -1.406 -2.626 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.019 -2.821 -2.141 1.00 0.00 H new ATOM 166 N CYS A 23 -0.766 -3.805 -4.513 1.00 0.00 N ATOM 167 CA CYS A 23 -1.858 -3.832 -5.480 1.00 0.00 C ATOM 168 C CYS A 23 -2.609 -2.501 -5.517 1.00 0.00 C ATOM 169 O CYS A 23 -2.238 -1.553 -4.828 1.00 0.00 O ATOM 170 CB CYS A 23 -2.831 -4.968 -5.158 1.00 0.00 C ATOM 171 SG CYS A 23 -2.455 -6.574 -5.951 1.00 0.00 S ATOM 0 H CYS A 23 -0.946 -4.334 -3.660 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.419 -4.002 -6.463 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.850 -5.111 -4.078 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.833 -4.661 -5.457 1.00 0.00 H new ATOM 176 N SER A 24 -3.672 -2.441 -6.301 1.00 0.00 N ATOM 177 CA SER A 24 -4.442 -1.213 -6.460 1.00 0.00 C ATOM 178 C SER A 24 -5.204 -0.855 -5.181 1.00 0.00 C ATOM 179 O SER A 24 -5.515 0.313 -4.935 1.00 0.00 O ATOM 180 CB SER A 24 -5.420 -1.374 -7.622 1.00 0.00 C ATOM 181 OG SER A 24 -4.754 -1.852 -8.779 1.00 0.00 O ATOM 0 H SER A 24 -4.025 -3.231 -6.841 1.00 0.00 H new ATOM 0 HA SER A 24 -3.747 -0.400 -6.669 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.214 -2.067 -7.342 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.894 -0.417 -7.839 1.00 0.00 H new ATOM 0 HG SER A 24 -5.399 -1.950 -9.511 1.00 0.00 H new ATOM 187 N GLY A 25 -5.502 -1.863 -4.371 1.00 0.00 N ATOM 188 CA GLY A 25 -6.259 -1.643 -3.155 1.00 0.00 C ATOM 189 C GLY A 25 -5.410 -1.090 -2.030 1.00 0.00 C ATOM 190 O GLY A 25 -5.930 -0.460 -1.105 1.00 0.00 O ATOM 0 H GLY A 25 -5.231 -2.833 -4.536 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -7.077 -0.952 -3.361 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.709 -2.583 -2.837 1.00 0.00 H new ATOM 194 N LEU A 26 -4.105 -1.319 -2.113 1.00 0.00 N ATOM 195 CA LEU A 26 -3.182 -0.874 -1.077 1.00 0.00 C ATOM 196 C LEU A 26 -2.115 0.025 -1.682 1.00 0.00 C ATOM 197 O LEU A 26 -1.296 -0.422 -2.481 1.00 0.00 O ATOM 198 CB LEU A 26 -2.496 -2.058 -0.374 1.00 0.00 C ATOM 199 CG LEU A 26 -3.409 -3.074 0.335 1.00 0.00 C ATOM 200 CD1 LEU A 26 -4.451 -2.371 1.190 1.00 0.00 C ATOM 201 CD2 LEU A 26 -4.065 -4.021 -0.662 1.00 0.00 C ATOM 0 H LEU A 26 -3.662 -1.811 -2.889 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.765 -0.325 -0.338 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.903 -2.595 -1.115 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.799 -1.657 0.362 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.783 -3.674 0.996 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.082 -3.114 1.679 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.952 -1.764 1.946 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.067 -1.730 0.559 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.703 -4.726 -0.129 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.667 -3.447 -1.367 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.295 -4.568 -1.205 1.00 0.00 H new ATOM 213 N TRP A 27 -2.123 1.285 -1.295 1.00 0.00 N ATOM 214 CA TRP A 27 -1.149 2.241 -1.804 1.00 0.00 C ATOM 215 C TRP A 27 -0.072 2.492 -0.763 1.00 0.00 C ATOM 216 O TRP A 27 -0.304 2.317 0.432 1.00 0.00 O ATOM 217 CB TRP A 27 -1.832 3.556 -2.191 1.00 0.00 C ATOM 218 CG TRP A 27 -2.582 3.485 -3.490 1.00 0.00 C ATOM 219 CD1 TRP A 27 -3.155 2.380 -4.051 1.00 0.00 C ATOM 220 CD2 TRP A 27 -2.843 4.569 -4.388 1.00 0.00 C ATOM 221 NE1 TRP A 27 -3.753 2.712 -5.241 1.00 0.00 N ATOM 222 CE2 TRP A 27 -3.576 4.049 -5.469 1.00 0.00 C ATOM 223 CE3 TRP A 27 -2.528 5.930 -4.382 1.00 0.00 C ATOM 224 CZ2 TRP A 27 -3.998 4.840 -6.532 1.00 0.00 C ATOM 225 CZ3 TRP A 27 -2.947 6.715 -5.439 1.00 0.00 C ATOM 226 CH2 TRP A 27 -3.676 6.167 -6.501 1.00 0.00 C ATOM 0 H TRP A 27 -2.791 1.675 -0.630 1.00 0.00 H new ATOM 0 HA TRP A 27 -0.686 1.821 -2.697 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.522 3.844 -1.398 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -1.079 4.341 -2.259 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -3.140 1.389 -3.621 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -4.249 2.066 -5.856 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -1.967 6.361 -3.566 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -4.560 4.420 -7.353 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -2.708 7.768 -5.446 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -3.990 6.807 -7.312 1.00 0.00 H new ATOM 237 N CYS A 28 1.104 2.889 -1.218 1.00 0.00 N ATOM 238 CA CYS A 28 2.223 3.134 -0.323 1.00 0.00 C ATOM 239 C CYS A 28 2.085 4.509 0.317 1.00 0.00 C ATOM 240 O CYS A 28 1.902 5.508 -0.378 1.00 0.00 O ATOM 241 CB CYS A 28 3.544 3.033 -1.088 1.00 0.00 C ATOM 242 SG CYS A 28 5.021 2.941 -0.029 1.00 0.00 S ATOM 0 H CYS A 28 1.309 3.049 -2.204 1.00 0.00 H new ATOM 0 HA CYS A 28 2.220 2.379 0.463 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.514 2.150 -1.726 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.636 3.898 -1.745 1.00 0.00 H new ATOM 247 N SER A 29 2.159 4.552 1.644 1.00 0.00 N ATOM 248 CA SER A 29 1.982 5.795 2.386 1.00 0.00 C ATOM 249 C SER A 29 3.194 6.705 2.233 1.00 0.00 C ATOM 250 O SER A 29 3.110 7.914 2.448 1.00 0.00 O ATOM 251 CB SER A 29 1.762 5.489 3.865 1.00 0.00 C ATOM 252 OG SER A 29 2.853 4.751 4.392 1.00 0.00 O ATOM 0 H SER A 29 2.341 3.737 2.229 1.00 0.00 H new ATOM 0 HA SER A 29 1.110 6.309 1.980 1.00 0.00 H new ATOM 0 HB2 SER A 29 1.644 6.419 4.420 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.839 4.923 3.991 1.00 0.00 H new ATOM 0 HG SER A 29 2.731 3.799 4.193 1.00 0.00 H new ATOM 258 N GLY A 30 4.321 6.113 1.869 1.00 0.00 N ATOM 259 CA GLY A 30 5.555 6.862 1.786 1.00 0.00 C ATOM 260 C GLY A 30 6.388 6.697 3.034 1.00 0.00 C ATOM 261 O GLY A 30 7.576 7.003 3.040 1.00 0.00 O ATOM 0 H GLY A 30 4.402 5.125 1.629 1.00 0.00 H new ATOM 0 HA2 GLY A 30 6.126 6.529 0.919 1.00 0.00 H new ATOM 0 HA3 GLY A 30 5.331 7.918 1.634 1.00 0.00 H new ATOM 265 N SER A 31 5.759 6.201 4.092 1.00 0.00 N ATOM 266 CA SER A 31 6.453 5.956 5.345 1.00 0.00 C ATOM 267 C SER A 31 7.214 4.635 5.271 1.00 0.00 C ATOM 268 O SER A 31 8.100 4.366 6.081 1.00 0.00 O ATOM 269 CB SER A 31 5.455 5.943 6.506 1.00 0.00 C ATOM 270 OG SER A 31 6.111 5.801 7.758 1.00 0.00 O ATOM 0 H SER A 31 4.768 5.961 4.105 1.00 0.00 H new ATOM 0 HA SER A 31 7.170 6.758 5.518 1.00 0.00 H new ATOM 0 HB2 SER A 31 4.877 6.867 6.500 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.748 5.124 6.370 1.00 0.00 H new ATOM 0 HG SER A 31 6.922 5.262 7.643 1.00 0.00 H new ATOM 276 N GLY A 32 6.870 3.818 4.283 1.00 0.00 N ATOM 277 CA GLY A 32 7.552 2.555 4.099 1.00 0.00 C ATOM 278 C GLY A 32 6.610 1.371 4.126 1.00 0.00 C ATOM 279 O GLY A 32 7.034 0.235 3.936 1.00 0.00 O ATOM 0 H GLY A 32 6.131 4.009 3.607 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.083 2.569 3.147 1.00 0.00 H new ATOM 0 HA3 GLY A 32 8.302 2.435 4.881 1.00 0.00 H new ATOM 283 N HIS A 33 5.329 1.628 4.366 1.00 0.00 N ATOM 284 CA HIS A 33 4.334 0.562 4.416 1.00 0.00 C ATOM 285 C HIS A 33 3.077 0.968 3.654 1.00 0.00 C ATOM 286 O HIS A 33 2.678 2.133 3.675 1.00 0.00 O ATOM 287 CB HIS A 33 3.966 0.227 5.866 1.00 0.00 C ATOM 288 CG HIS A 33 5.116 -0.276 6.681 1.00 0.00 C ATOM 289 ND1 HIS A 33 5.732 0.479 7.655 1.00 0.00 N ATOM 290 CD2 HIS A 33 5.765 -1.463 6.663 1.00 0.00 C ATOM 291 CE1 HIS A 33 6.710 -0.221 8.196 1.00 0.00 C ATOM 292 NE2 HIS A 33 6.751 -1.403 7.614 1.00 0.00 N ATOM 0 H HIS A 33 4.955 2.563 4.529 1.00 0.00 H new ATOM 0 HA HIS A 33 4.768 -0.322 3.948 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.558 1.118 6.342 1.00 0.00 H new ATOM 0 HB3 HIS A 33 3.177 -0.525 5.866 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.547 -2.302 6.019 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.367 0.117 8.984 1.00 0.00 H new ATOM 0 HE2 HIS A 33 7.409 -2.151 7.835 1.00 0.00 H new ATOM 301 N CYS A 34 2.466 0.009 2.972 1.00 0.00 N ATOM 302 CA CYS A 34 1.235 0.256 2.229 1.00 0.00 C ATOM 303 C CYS A 34 0.036 0.329 3.166 1.00 0.00 C ATOM 304 O CYS A 34 -0.013 -0.366 4.183 1.00 0.00 O ATOM 305 CB CYS A 34 1.012 -0.836 1.180 1.00 0.00 C ATOM 306 SG CYS A 34 2.239 -0.839 -0.169 1.00 0.00 S ATOM 0 H CYS A 34 2.804 -0.952 2.917 1.00 0.00 H new ATOM 0 HA CYS A 34 1.337 1.217 1.724 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.029 -1.808 1.674 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.017 -0.714 0.751 1.00 0.00 H new ATOM 311 N TYR A 35 -0.927 1.173 2.816 1.00 0.00 N ATOM 312 CA TYR A 35 -2.127 1.357 3.619 1.00 0.00 C ATOM 313 C TYR A 35 -3.364 1.026 2.792 1.00 0.00 C ATOM 314 O TYR A 35 -3.266 0.776 1.589 1.00 0.00 O ATOM 315 CB TYR A 35 -2.206 2.798 4.153 1.00 0.00 C ATOM 316 CG TYR A 35 -2.415 3.860 3.090 1.00 0.00 C ATOM 317 CD1 TYR A 35 -3.685 4.361 2.819 1.00 0.00 C ATOM 318 CD2 TYR A 35 -1.346 4.368 2.365 1.00 0.00 C ATOM 319 CE1 TYR A 35 -3.878 5.333 1.856 1.00 0.00 C ATOM 320 CE2 TYR A 35 -1.532 5.340 1.400 1.00 0.00 C ATOM 321 CZ TYR A 35 -2.799 5.818 1.150 1.00 0.00 C ATOM 322 OH TYR A 35 -2.985 6.787 0.191 1.00 0.00 O ATOM 0 H TYR A 35 -0.898 1.746 1.972 1.00 0.00 H new ATOM 0 HA TYR A 35 -2.083 0.680 4.472 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -3.022 2.859 4.873 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.286 3.021 4.694 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -4.534 3.984 3.370 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -0.350 3.997 2.558 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -4.870 5.711 1.658 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -0.688 5.723 0.845 1.00 0.00 H new ATOM 0 HH TYR A 35 -2.122 7.019 -0.212 1.00 0.00 H new ATOM 332 N HIS A 36 -4.524 1.037 3.434 1.00 0.00 N ATOM 333 CA HIS A 36 -5.774 0.682 2.770 1.00 0.00 C ATOM 334 C HIS A 36 -6.255 1.849 1.916 1.00 0.00 C ATOM 335 O HIS A 36 -6.729 2.848 2.448 1.00 0.00 O ATOM 336 CB HIS A 36 -6.865 0.329 3.794 1.00 0.00 C ATOM 337 CG HIS A 36 -6.450 -0.660 4.845 1.00 0.00 C ATOM 338 ND1 HIS A 36 -6.628 -2.019 4.720 1.00 0.00 N ATOM 339 CD2 HIS A 36 -5.894 -0.470 6.066 1.00 0.00 C ATOM 340 CE1 HIS A 36 -6.202 -2.620 5.814 1.00 0.00 C ATOM 341 NE2 HIS A 36 -5.751 -1.704 6.646 1.00 0.00 N ATOM 0 H HIS A 36 -4.627 1.289 4.417 1.00 0.00 H new ATOM 0 HA HIS A 36 -5.585 -0.189 2.143 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -7.191 1.245 4.287 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -7.728 -0.070 3.261 1.00 0.00 H new ATOM 0 HD1 HIS A 36 -7.027 -2.489 3.907 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -5.615 0.478 6.502 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -6.220 -3.684 5.997 1.00 0.00 H new ATOM 350 N ARG A 37 -6.119 1.739 0.602 1.00 0.00 N ATOM 351 CA ARG A 37 -6.548 2.815 -0.282 1.00 0.00 C ATOM 352 C ARG A 37 -7.997 2.624 -0.718 1.00 0.00 C ATOM 353 O ARG A 37 -8.770 3.575 -0.760 1.00 0.00 O ATOM 354 CB ARG A 37 -5.639 2.920 -1.508 1.00 0.00 C ATOM 355 CG ARG A 37 -6.031 4.048 -2.452 1.00 0.00 C ATOM 356 CD ARG A 37 -6.011 5.396 -1.747 1.00 0.00 C ATOM 357 NE ARG A 37 -6.578 6.462 -2.571 1.00 0.00 N ATOM 358 CZ ARG A 37 -7.397 7.407 -2.102 1.00 0.00 C ATOM 359 NH1 ARG A 37 -7.784 7.390 -0.833 1.00 0.00 N1+ ATOM 360 NH2 ARG A 37 -7.842 8.363 -2.910 1.00 0.00 N ATOM 0 H ARG A 37 -5.721 0.928 0.129 1.00 0.00 H new ATOM 0 HA ARG A 37 -6.476 3.746 0.281 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -4.611 3.072 -1.178 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -5.663 1.976 -2.052 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -5.346 4.069 -3.300 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -7.027 3.860 -2.852 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -6.571 5.324 -0.814 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -4.984 5.651 -1.484 1.00 0.00 H new ATOM 0 HE ARG A 37 -6.334 6.485 -3.561 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -7.456 6.652 -0.210 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -8.410 8.115 -0.481 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -7.558 8.376 -3.890 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -8.467 9.084 -2.551 1.00 0.00 H new ATOM 374 N ARG A 38 -8.359 1.395 -1.050 1.00 0.00 N ATOM 375 CA ARG A 38 -9.722 1.096 -1.485 1.00 0.00 C ATOM 376 C ARG A 38 -10.525 0.464 -0.361 1.00 0.00 C ATOM 377 O ARG A 38 -11.470 -0.287 -0.612 1.00 0.00 O ATOM 378 CB ARG A 38 -9.715 0.156 -2.689 1.00 0.00 C ATOM 379 CG ARG A 38 -9.214 0.790 -3.971 1.00 0.00 C ATOM 380 CD ARG A 38 -10.037 2.011 -4.337 1.00 0.00 C ATOM 381 NE ARG A 38 -11.464 1.710 -4.447 1.00 0.00 N ATOM 382 CZ ARG A 38 -12.414 2.641 -4.542 1.00 0.00 C ATOM 383 NH1 ARG A 38 -12.093 3.929 -4.557 1.00 0.00 N1+ ATOM 384 NH2 ARG A 38 -13.687 2.283 -4.622 1.00 0.00 N ATOM 0 H ARG A 38 -7.734 0.589 -1.028 1.00 0.00 H new ATOM 0 HA ARG A 38 -10.188 2.039 -1.769 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -9.092 -0.708 -2.457 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -10.727 -0.215 -2.852 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -8.168 1.075 -3.855 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -9.258 0.062 -4.781 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -9.889 2.785 -3.584 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -9.680 2.416 -5.284 1.00 0.00 H new ATOM 0 HE ARG A 38 -11.749 0.731 -4.451 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -11.115 4.212 -4.496 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -12.825 4.636 -4.630 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -13.941 1.295 -4.611 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -14.413 2.995 -4.695 1.00 0.00 H new ATOM 398 N TYR A 39 -10.145 0.778 0.874 1.00 0.00 N ATOM 399 CA TYR A 39 -10.771 0.194 2.057 1.00 0.00 C ATOM 400 C TYR A 39 -10.614 -1.329 2.030 1.00 0.00 C ATOM 401 O TYR A 39 -11.442 -2.071 2.553 1.00 0.00 O ATOM 402 CB TYR A 39 -12.252 0.605 2.131 1.00 0.00 C ATOM 403 CG TYR A 39 -12.903 0.391 3.483 1.00 0.00 C ATOM 404 CD1 TYR A 39 -13.852 -0.608 3.674 1.00 0.00 C ATOM 405 CD2 TYR A 39 -12.571 1.193 4.567 1.00 0.00 C ATOM 406 CE1 TYR A 39 -14.448 -0.801 4.906 1.00 0.00 C ATOM 407 CE2 TYR A 39 -13.163 1.006 5.802 1.00 0.00 C ATOM 408 CZ TYR A 39 -14.100 0.009 5.965 1.00 0.00 C ATOM 409 OH TYR A 39 -14.693 -0.178 7.193 1.00 0.00 O ATOM 0 H TYR A 39 -9.398 1.441 1.083 1.00 0.00 H new ATOM 0 HA TYR A 39 -10.276 0.570 2.952 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -12.336 1.659 1.865 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -12.809 0.042 1.382 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -14.128 -1.244 2.846 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -11.838 1.976 4.443 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -15.182 -1.582 5.038 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -12.893 1.638 6.635 1.00 0.00 H new ATOM 0 HH TYR A 39 -14.336 0.475 7.831 1.00 0.00 H new ATOM 419 N THR A 40 -9.537 -1.782 1.404 1.00 0.00 N ATOM 420 CA THR A 40 -9.260 -3.199 1.271 1.00 0.00 C ATOM 421 C THR A 40 -8.567 -3.721 2.521 1.00 0.00 C ATOM 422 O THR A 40 -9.235 -4.377 3.346 1.00 0.00 O ATOM 423 CB THR A 40 -8.377 -3.464 0.036 1.00 0.00 C ATOM 424 OG1 THR A 40 -8.937 -2.799 -1.104 1.00 0.00 O ATOM 425 CG2 THR A 40 -8.263 -4.955 -0.247 1.00 0.00 C ATOM 426 OXT THR A 40 -7.364 -3.442 2.691 1.00 0.00 O ATOM 0 H THR A 40 -8.835 -1.178 0.977 1.00 0.00 H new ATOM 0 HA THR A 40 -10.208 -3.722 1.144 1.00 0.00 H new ATOM 0 HB THR A 40 -7.378 -3.077 0.238 1.00 0.00 H new ATOM 0 HG1 THR A 40 -8.586 -3.205 -1.924 1.00 0.00 H new ATOM 0 HG21 THR A 40 -7.634 -5.112 -1.124 1.00 0.00 H new ATOM 0 HG22 THR A 40 -7.818 -5.456 0.613 1.00 0.00 H new ATOM 0 HG23 THR A 40 -9.255 -5.367 -0.433 1.00 0.00 H new TER 434 THR A 40