USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 93 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 1 GLY N :NH3+ -101:sc= 0.0299 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.238 K(o=-0.24,f=-3.3!) USER MOD Single : A 11 ASN :FLIP amide:sc= -0.0319 F(o=-0.63,f=-0.032) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 68:sc= 0.444 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.156 -0.923 -1.033 1.00 32.21 N ATOM 2 CA GLY A 1 0.722 0.295 -1.691 1.00 10.01 C ATOM 3 C GLY A 1 1.753 1.402 -1.601 1.00 13.40 C ATOM 4 O GLY A 1 2.501 1.487 -0.626 1.00 54.31 O ATOM 0 H1 GLY A 1 1.496 -1.600 -1.745 1.00 32.21 H new ATOM 0 H2 GLY A 1 1.926 -0.703 -0.369 1.00 32.21 H new ATOM 0 H3 GLY A 1 0.358 -1.340 -0.512 1.00 32.21 H new ATOM 0 HA2 GLY A 1 0.512 0.083 -2.739 1.00 10.01 H new ATOM 0 HA3 GLY A 1 -0.211 0.634 -1.241 1.00 10.01 H new ATOM 8 N CYS A 2 1.798 2.252 -2.621 1.00 54.31 N ATOM 9 CA CYS A 2 2.746 3.358 -2.655 1.00 64.22 C ATOM 10 C CYS A 2 2.344 4.451 -1.668 1.00 54.40 C ATOM 11 O CYS A 2 1.163 4.618 -1.359 1.00 74.50 O ATOM 12 CB CYS A 2 2.836 3.939 -4.067 1.00 34.44 C ATOM 13 SG CYS A 2 3.136 2.696 -5.365 1.00 65.03 S ATOM 0 H CYS A 2 1.188 2.195 -3.436 1.00 54.31 H new ATOM 0 HA CYS A 2 3.724 2.973 -2.365 1.00 64.22 H new ATOM 0 HB2 CYS A 2 1.909 4.466 -4.291 1.00 34.44 H new ATOM 0 HB3 CYS A 2 3.637 4.678 -4.094 1.00 34.44 H new ATOM 18 N CYS A 3 3.331 5.193 -1.179 1.00 15.51 N ATOM 19 CA CYS A 3 3.081 6.270 -0.229 1.00 44.21 C ATOM 20 C CYS A 3 2.115 7.297 -0.812 1.00 4.42 C ATOM 21 O CYS A 3 2.140 7.579 -2.011 1.00 64.44 O ATOM 22 CB CYS A 3 4.396 6.952 0.158 1.00 43.41 C ATOM 23 SG CYS A 3 5.202 6.233 1.626 1.00 22.54 S ATOM 0 H CYS A 3 4.313 5.068 -1.425 1.00 15.51 H new ATOM 0 HA CYS A 3 2.628 5.837 0.662 1.00 44.21 H new ATOM 0 HB2 CYS A 3 5.084 6.896 -0.685 1.00 43.41 H new ATOM 0 HB3 CYS A 3 4.204 8.009 0.343 1.00 43.41 H new ATOM 28 N CYS A 4 1.266 7.854 0.045 1.00 45.42 N ATOM 29 CA CYS A 4 0.291 8.850 -0.384 1.00 72.31 C ATOM 30 C CYS A 4 0.205 9.995 0.622 1.00 52.41 C ATOM 31 O CYS A 4 0.127 11.162 0.243 1.00 52.24 O ATOM 32 CB CYS A 4 -1.086 8.205 -0.557 1.00 5.11 C ATOM 33 SG CYS A 4 -1.137 6.892 -1.819 1.00 11.23 S ATOM 0 H CYS A 4 1.233 7.633 1.040 1.00 45.42 H new ATOM 0 HA CYS A 4 0.619 9.254 -1.342 1.00 72.31 H new ATOM 0 HB2 CYS A 4 -1.403 7.788 0.399 1.00 5.11 H new ATOM 0 HB3 CYS A 4 -1.807 8.978 -0.823 1.00 5.11 H new ATOM 38 N ASN A 5 0.220 9.650 1.905 1.00 53.30 N ATOM 39 CA ASN A 5 0.144 10.648 2.966 1.00 41.42 C ATOM 40 C ASN A 5 1.441 11.444 3.057 1.00 41.32 C ATOM 41 O ASN A 5 2.508 10.992 2.639 1.00 32.22 O ATOM 42 CB ASN A 5 -0.150 9.974 4.308 1.00 24.43 C ATOM 43 CG ASN A 5 0.709 8.747 4.539 1.00 73.30 C ATOM 44 OD1 ASN A 5 1.932 8.840 4.639 1.00 73.23 O ATOM 45 ND2 ASN A 5 0.069 7.586 4.625 1.00 13.55 N ATOM 0 H ASN A 5 0.284 8.687 2.235 1.00 53.30 H new ATOM 0 HA ASN A 5 -0.667 11.336 2.727 1.00 41.42 H new ATOM 0 HB2 ASN A 5 0.017 10.688 5.114 1.00 24.43 H new ATOM 0 HB3 ASN A 5 -1.202 9.690 4.346 1.00 24.43 H new ATOM 0 HD21 ASN A 5 0.593 6.725 4.780 1.00 13.55 H new ATOM 0 HD22 ASN A 5 -0.947 7.556 4.536 1.00 13.55 H new ATOM 52 N PRO A 6 1.351 12.660 3.618 1.00 63.24 N ATOM 53 CA PRO A 6 2.508 13.545 3.778 1.00 22.20 C ATOM 54 C PRO A 6 3.492 13.029 4.823 1.00 51.21 C ATOM 55 O PRO A 6 4.703 13.198 4.685 1.00 71.21 O ATOM 56 CB PRO A 6 1.884 14.865 4.239 1.00 50.30 C ATOM 57 CG PRO A 6 0.602 14.472 4.886 1.00 23.33 C ATOM 58 CD PRO A 6 0.113 13.263 4.138 1.00 53.11 C ATOM 0 HA PRO A 6 3.087 13.629 2.858 1.00 22.20 H new ATOM 0 HB2 PRO A 6 2.536 15.388 4.938 1.00 50.30 H new ATOM 0 HB3 PRO A 6 1.713 15.537 3.398 1.00 50.30 H new ATOM 0 HG2 PRO A 6 0.752 14.244 5.941 1.00 23.33 H new ATOM 0 HG3 PRO A 6 -0.125 15.283 4.835 1.00 23.33 H new ATOM 0 HD2 PRO A 6 -0.425 12.576 4.792 1.00 53.11 H new ATOM 0 HD3 PRO A 6 -0.569 13.537 3.333 1.00 53.11 H new ATOM 66 N ALA A 7 2.964 12.399 5.866 1.00 72.43 N ATOM 67 CA ALA A 7 3.797 11.856 6.933 1.00 32.24 C ATOM 68 C ALA A 7 4.912 10.983 6.368 1.00 71.15 C ATOM 69 O ALA A 7 6.023 10.956 6.899 1.00 70.45 O ATOM 70 CB ALA A 7 2.946 11.061 7.913 1.00 22.10 C ATOM 0 H ALA A 7 1.963 12.251 5.996 1.00 72.43 H new ATOM 0 HA ALA A 7 4.258 12.690 7.462 1.00 32.24 H new ATOM 0 HB1 ALA A 7 3.580 10.661 8.704 1.00 22.10 H new ATOM 0 HB2 ALA A 7 2.189 11.713 8.349 1.00 22.10 H new ATOM 0 HB3 ALA A 7 2.459 10.239 7.388 1.00 22.10 H new ATOM 76 N CYS A 8 4.609 10.268 5.289 1.00 61.15 N ATOM 77 CA CYS A 8 5.585 9.393 4.653 1.00 74.04 C ATOM 78 C CYS A 8 6.866 10.155 4.321 1.00 74.24 C ATOM 79 O CYS A 8 7.969 9.655 4.529 1.00 71.41 O ATOM 80 CB CYS A 8 4.998 8.782 3.378 1.00 21.33 C ATOM 81 SG CYS A 8 6.183 7.785 2.419 1.00 12.45 S ATOM 0 H CYS A 8 3.695 10.278 4.837 1.00 61.15 H new ATOM 0 HA CYS A 8 5.830 8.594 5.353 1.00 74.04 H new ATOM 0 HB2 CYS A 8 4.146 8.157 3.646 1.00 21.33 H new ATOM 0 HB3 CYS A 8 4.618 9.584 2.745 1.00 21.33 H new ATOM 86 N GLY A 9 6.707 11.370 3.804 1.00 24.22 N ATOM 87 CA GLY A 9 7.858 12.182 3.452 1.00 23.44 C ATOM 88 C GLY A 9 7.468 13.464 2.744 1.00 15.53 C ATOM 89 O GLY A 9 6.310 13.880 2.761 1.00 0.00 O ATOM 0 H GLY A 9 5.803 11.806 3.623 1.00 24.22 H new ATOM 0 HA2 GLY A 9 8.417 12.425 4.355 1.00 23.44 H new ATOM 0 HA3 GLY A 9 8.524 11.604 2.811 1.00 23.44 H new ATOM 93 N PRO A 10 8.451 14.114 2.104 1.00 44.03 N ATOM 94 CA PRO A 10 8.229 15.367 1.376 1.00 2.51 C ATOM 95 C PRO A 10 7.406 15.162 0.108 1.00 23.34 C ATOM 96 O PRO A 10 6.645 16.040 -0.297 1.00 30.02 O ATOM 97 CB PRO A 10 9.646 15.828 1.025 1.00 42.53 C ATOM 98 CG PRO A 10 10.457 14.579 1.002 1.00 73.03 C ATOM 99 CD PRO A 10 9.855 13.675 2.041 1.00 22.30 C ATOM 0 HA PRO A 10 7.665 16.088 1.967 1.00 2.51 H new ATOM 0 HB2 PRO A 10 9.670 16.333 0.059 1.00 42.53 H new ATOM 0 HB3 PRO A 10 10.027 16.534 1.763 1.00 42.53 H new ATOM 0 HG2 PRO A 10 10.429 14.114 0.017 1.00 73.03 H new ATOM 0 HG3 PRO A 10 11.503 14.789 1.226 1.00 73.03 H new ATOM 0 HD2 PRO A 10 9.935 12.626 1.756 1.00 22.30 H new ATOM 0 HD3 PRO A 10 10.353 13.783 3.004 1.00 22.30 H new ATOM 107 N ASN A 11 7.565 13.998 -0.513 1.00 24.10 N ATOM 108 CA ASN A 11 6.836 13.679 -1.735 1.00 45.05 C ATOM 109 C ASN A 11 6.358 12.230 -1.721 1.00 25.03 C ATOM 110 O ASN A 11 7.102 11.324 -1.346 1.00 4.34 O ATOM 111 CB ASN A 11 7.719 13.924 -2.959 1.00 51.30 C ATOM 112 CG ASN A 11 7.106 13.378 -4.235 1.00 1.50 C ATOM 113 OD1 ASN A 11 5.819 13.640 -4.431 1.00 5.32 O flip ATOM 114 ND2 ASN A 11 7.782 12.729 -5.033 1.00 44.10 N flip ATOM 0 H ASN A 11 8.192 13.261 -0.191 1.00 24.10 H new ATOM 0 HA ASN A 11 5.964 14.330 -1.788 1.00 45.05 H new ATOM 0 HB2 ASN A 11 7.891 14.995 -3.071 1.00 51.30 H new ATOM 0 HB3 ASN A 11 8.692 13.460 -2.800 1.00 51.30 H new ATOM 0 HD21 ASN A 11 8.768 12.552 -4.841 1.00 44.10 H new ATOM 0 HD22 ASN A 11 7.356 12.368 -5.887 1.00 44.10 H new ATOM 121 N TYR A 12 5.113 12.020 -2.133 1.00 54.12 N ATOM 122 CA TYR A 12 4.534 10.681 -2.165 1.00 50.23 C ATOM 123 C TYR A 12 4.116 10.304 -3.582 1.00 73.04 C ATOM 124 O TYR A 12 4.230 9.148 -3.989 1.00 21.33 O ATOM 125 CB TYR A 12 3.329 10.600 -1.226 1.00 31.11 C ATOM 126 CG TYR A 12 2.603 11.916 -1.058 1.00 32.55 C ATOM 127 CD1 TYR A 12 2.731 12.658 0.110 1.00 73.44 C ATOM 128 CD2 TYR A 12 1.789 12.416 -2.066 1.00 4.51 C ATOM 129 CE1 TYR A 12 2.070 13.859 0.268 1.00 21.11 C ATOM 130 CE2 TYR A 12 1.124 13.618 -1.916 1.00 20.33 C ATOM 131 CZ TYR A 12 1.268 14.335 -0.747 1.00 21.22 C ATOM 132 OH TYR A 12 0.606 15.533 -0.594 1.00 64.34 O ATOM 0 H TYR A 12 4.485 12.759 -2.449 1.00 54.12 H new ATOM 0 HA TYR A 12 5.294 9.975 -1.829 1.00 50.23 H new ATOM 0 HB2 TYR A 12 2.631 9.855 -1.608 1.00 31.11 H new ATOM 0 HB3 TYR A 12 3.663 10.252 -0.249 1.00 31.11 H new ATOM 0 HD1 TYR A 12 3.358 12.288 0.908 1.00 73.44 H new ATOM 0 HD2 TYR A 12 1.674 11.856 -2.982 1.00 4.51 H new ATOM 0 HE1 TYR A 12 2.180 14.423 1.182 1.00 21.11 H new ATOM 0 HE2 TYR A 12 0.495 13.994 -2.710 1.00 20.33 H new ATOM 0 HH TYR A 12 0.085 15.724 -1.402 1.00 64.34 H new ATOM 142 N GLY A 13 3.629 11.289 -4.332 1.00 12.13 N ATOM 143 CA GLY A 13 3.200 11.042 -5.696 1.00 53.20 C ATOM 144 C GLY A 13 2.238 9.875 -5.798 1.00 31.21 C ATOM 145 O GLY A 13 2.448 8.956 -6.589 1.00 73.11 O ATOM 0 H GLY A 13 3.524 12.254 -4.018 1.00 12.13 H new ATOM 0 HA2 GLY A 13 2.722 11.938 -6.092 1.00 53.20 H new ATOM 0 HA3 GLY A 13 4.073 10.845 -6.318 1.00 53.20 H new ATOM 149 N CYS A 14 1.179 9.910 -4.997 1.00 53.11 N ATOM 150 CA CYS A 14 0.181 8.847 -4.998 1.00 43.41 C ATOM 151 C CYS A 14 -0.470 8.716 -6.372 1.00 34.45 C ATOM 152 O CYS A 14 -1.095 9.652 -6.867 1.00 72.32 O ATOM 153 CB CYS A 14 -0.888 9.122 -3.939 1.00 54.11 C ATOM 154 SG CYS A 14 -1.891 7.665 -3.502 1.00 10.54 S ATOM 0 H CYS A 14 0.989 10.665 -4.337 1.00 53.11 H new ATOM 0 HA CYS A 14 0.684 7.909 -4.762 1.00 43.41 H new ATOM 0 HB2 CYS A 14 -0.404 9.500 -3.039 1.00 54.11 H new ATOM 0 HB3 CYS A 14 -1.549 9.910 -4.301 1.00 54.11 H new ATOM 159 N GLY A 15 -0.318 7.543 -6.983 1.00 12.15 N ATOM 160 CA GLY A 15 -0.896 7.309 -8.293 1.00 44.01 C ATOM 161 C GLY A 15 -2.149 6.459 -8.229 1.00 44.13 C ATOM 162 O GLY A 15 -2.536 5.986 -7.160 1.00 32.54 O ATOM 0 H GLY A 15 0.195 6.752 -6.593 1.00 12.15 H new ATOM 0 HA2 GLY A 15 -1.133 8.266 -8.759 1.00 44.01 H new ATOM 0 HA3 GLY A 15 -0.160 6.818 -8.929 1.00 44.01 H new ATOM 166 N THR A 16 -2.789 6.263 -9.379 1.00 64.31 N ATOM 167 CA THR A 16 -4.007 5.467 -9.450 1.00 34.22 C ATOM 168 C THR A 16 -3.695 3.977 -9.383 1.00 22.24 C ATOM 169 O THR A 16 -4.366 3.223 -8.678 1.00 71.55 O ATOM 170 CB THR A 16 -4.794 5.758 -10.742 1.00 10.45 C ATOM 171 OG1 THR A 16 -5.113 7.151 -10.818 1.00 45.22 O ATOM 172 CG2 THR A 16 -6.072 4.936 -10.793 1.00 64.54 C ATOM 0 H THR A 16 -2.483 6.645 -10.274 1.00 64.31 H new ATOM 0 HA THR A 16 -4.617 5.746 -8.591 1.00 34.22 H new ATOM 0 HB THR A 16 -4.169 5.482 -11.592 1.00 10.45 H new ATOM 0 HG1 THR A 16 -5.612 7.328 -11.643 1.00 45.22 H new ATOM 0 HG21 THR A 16 -6.611 5.158 -11.714 1.00 64.54 H new ATOM 0 HG22 THR A 16 -5.824 3.875 -10.765 1.00 64.54 H new ATOM 0 HG23 THR A 16 -6.699 5.185 -9.937 1.00 64.54 H new ATOM 180 N SER A 17 -2.670 3.558 -10.119 1.00 34.15 N ATOM 181 CA SER A 17 -2.270 2.156 -10.145 1.00 12.03 C ATOM 182 C SER A 17 -1.819 1.694 -8.763 1.00 31.13 C ATOM 183 O SER A 17 -2.065 0.555 -8.365 1.00 33.03 O ATOM 184 CB SER A 17 -1.144 1.944 -11.160 1.00 33.33 C ATOM 185 OG SER A 17 -0.313 0.861 -10.780 1.00 13.43 O ATOM 0 H SER A 17 -2.102 4.170 -10.705 1.00 34.15 H new ATOM 0 HA SER A 17 -3.134 1.562 -10.443 1.00 12.03 H new ATOM 0 HB2 SER A 17 -1.569 1.752 -12.145 1.00 33.33 H new ATOM 0 HB3 SER A 17 -0.548 2.853 -11.242 1.00 33.33 H new ATOM 0 HG SER A 17 0.397 0.745 -11.445 1.00 13.43 H new ATOM 191 N CYS A 18 -1.155 2.586 -8.036 1.00 24.35 N ATOM 192 CA CYS A 18 -0.667 2.272 -6.698 1.00 32.23 C ATOM 193 C CYS A 18 -1.825 2.146 -5.712 1.00 51.32 C ATOM 194 O CYS A 18 -2.503 3.128 -5.407 1.00 43.40 O ATOM 195 CB CYS A 18 0.308 3.351 -6.222 1.00 31.43 C ATOM 196 SG CYS A 18 1.984 3.198 -6.919 1.00 43.15 S ATOM 0 H CYS A 18 -0.942 3.533 -8.351 1.00 24.35 H new ATOM 0 HA CYS A 18 -0.146 1.316 -6.743 1.00 32.23 H new ATOM 0 HB2 CYS A 18 -0.094 4.330 -6.483 1.00 31.43 H new ATOM 0 HB3 CYS A 18 0.373 3.313 -5.135 1.00 31.43 H new ATOM 201 N SER A 19 -2.046 0.933 -5.218 1.00 20.21 N ATOM 202 CA SER A 19 -3.124 0.678 -4.270 1.00 3.43 C ATOM 203 C SER A 19 -2.853 1.373 -2.939 1.00 20.23 C ATOM 204 O SER A 19 -3.114 0.819 -1.873 1.00 74.33 O ATOM 205 CB SER A 19 -3.290 -0.827 -4.048 1.00 33.43 C ATOM 206 OG SER A 19 -2.264 -1.335 -3.214 1.00 15.52 O ATOM 0 H SER A 19 -1.493 0.111 -5.458 1.00 20.21 H new ATOM 0 HA SER A 19 -4.046 1.081 -4.689 1.00 3.43 H new ATOM 0 HB2 SER A 19 -4.262 -1.026 -3.597 1.00 33.43 H new ATOM 0 HB3 SER A 19 -3.272 -1.344 -5.008 1.00 33.43 H new ATOM 0 HG SER A 19 -2.377 -0.984 -2.306 1.00 15.52 H new TER 212 SER A 19