USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 77 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 5 ASN : amide:sc= -0.311 K(o=-0.31,f=-3.6!) USER MOD Single : A 11 ASN :FLIP amide:sc= -0.0308 F(o=-0.61,f=-0.031) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc=0.000491 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 3 3.316 5.181 -1.167 1.00 15.51 N ATOM 19 CA CYS A 3 3.079 6.265 -0.221 1.00 44.21 C ATOM 20 C CYS A 3 2.114 7.293 -0.805 1.00 4.42 C ATOM 21 O CYS A 3 2.140 7.576 -2.003 1.00 64.44 O ATOM 22 CB CYS A 3 4.397 6.942 0.154 1.00 43.41 C ATOM 23 SG CYS A 3 5.203 6.235 1.628 1.00 22.54 S ATOM 0 HA CYS A 3 2.631 5.839 0.677 1.00 44.21 H new ATOM 0 HB2 CYS A 3 5.082 6.872 -0.691 1.00 43.41 H new ATOM 0 HB3 CYS A 3 4.212 8.002 0.327 1.00 43.41 H new ATOM 28 N CYS A 4 1.263 7.851 0.050 1.00 45.42 N ATOM 29 CA CYS A 4 0.290 8.847 -0.378 1.00 72.31 C ATOM 30 C CYS A 4 0.204 9.992 0.629 1.00 52.41 C ATOM 31 O CYS A 4 0.127 11.160 0.250 1.00 52.24 O ATOM 32 CB CYS A 4 -1.086 8.204 -0.554 1.00 5.11 C ATOM 33 SG CYS A 4 -1.134 6.879 -1.802 1.00 11.23 S ATOM 0 H CYS A 4 1.228 7.629 1.045 1.00 45.42 H new ATOM 0 HA CYS A 4 0.619 9.252 -1.335 1.00 72.31 H new ATOM 0 HB2 CYS A 4 -1.410 7.798 0.404 1.00 5.11 H new ATOM 0 HB3 CYS A 4 -1.803 8.976 -0.832 1.00 5.11 H new ATOM 38 N ASN A 5 0.219 9.646 1.911 1.00 53.30 N ATOM 39 CA ASN A 5 0.143 10.643 2.972 1.00 41.42 C ATOM 40 C ASN A 5 1.440 11.443 3.062 1.00 41.32 C ATOM 41 O ASN A 5 2.506 10.993 2.641 1.00 32.22 O ATOM 42 CB ASN A 5 -0.147 9.969 4.315 1.00 24.43 C ATOM 43 CG ASN A 5 0.715 8.743 4.544 1.00 73.30 C ATOM 44 OD1 ASN A 5 1.943 8.828 4.564 1.00 73.23 O ATOM 45 ND2 ASN A 5 0.074 7.592 4.718 1.00 13.55 N ATOM 0 H ASN A 5 0.283 8.683 2.241 1.00 53.30 H new ATOM 0 HA ASN A 5 -0.670 11.328 2.734 1.00 41.42 H new ATOM 0 HB2 ASN A 5 0.021 10.684 5.121 1.00 24.43 H new ATOM 0 HB3 ASN A 5 -1.198 9.684 4.356 1.00 24.43 H new ATOM 0 HD21 ASN A 5 0.601 6.733 4.876 1.00 13.55 H new ATOM 0 HD22 ASN A 5 -0.945 7.567 4.694 1.00 13.55 H new ATOM 52 N PRO A 6 1.348 12.657 3.623 1.00 63.24 N ATOM 53 CA PRO A 6 2.504 13.545 3.782 1.00 22.20 C ATOM 54 C PRO A 6 3.492 13.030 4.824 1.00 51.21 C ATOM 55 O PRO A 6 4.702 13.198 4.681 1.00 71.21 O ATOM 56 CB PRO A 6 1.878 14.863 4.244 1.00 50.30 C ATOM 57 CG PRO A 6 0.597 14.467 4.895 1.00 23.33 C ATOM 58 CD PRO A 6 0.110 13.258 4.147 1.00 53.11 C ATOM 0 HA PRO A 6 3.081 13.631 2.861 1.00 22.20 H new ATOM 0 HB2 PRO A 6 2.531 15.388 4.941 1.00 50.30 H new ATOM 0 HB3 PRO A 6 1.704 15.535 3.403 1.00 50.30 H new ATOM 0 HG2 PRO A 6 0.750 14.238 5.950 1.00 23.33 H new ATOM 0 HG3 PRO A 6 -0.132 15.276 4.846 1.00 23.33 H new ATOM 0 HD2 PRO A 6 -0.425 12.570 4.801 1.00 53.11 H new ATOM 0 HD3 PRO A 6 -0.575 13.531 3.344 1.00 53.11 H new ATOM 66 N ALA A 7 2.966 12.402 5.871 1.00 72.43 N ATOM 67 CA ALA A 7 3.802 11.860 6.935 1.00 32.24 C ATOM 68 C ALA A 7 4.916 10.987 6.367 1.00 71.15 C ATOM 69 O ALA A 7 6.028 10.961 6.894 1.00 70.45 O ATOM 70 CB ALA A 7 2.955 11.066 7.918 1.00 22.10 C ATOM 0 H ALA A 7 1.965 12.256 6.005 1.00 72.43 H new ATOM 0 HA ALA A 7 4.264 12.695 7.462 1.00 32.24 H new ATOM 0 HB1 ALA A 7 3.592 10.667 8.707 1.00 22.10 H new ATOM 0 HB2 ALA A 7 2.199 11.718 8.356 1.00 22.10 H new ATOM 0 HB3 ALA A 7 2.466 10.244 7.396 1.00 22.10 H new ATOM 76 N CYS A 8 4.610 10.270 5.290 1.00 61.15 N ATOM 77 CA CYS A 8 5.584 9.395 4.651 1.00 74.04 C ATOM 78 C CYS A 8 6.864 10.155 4.321 1.00 74.24 C ATOM 79 O CYS A 8 7.969 9.654 4.529 1.00 71.41 O ATOM 80 CB CYS A 8 4.995 8.785 3.377 1.00 21.33 C ATOM 81 SG CYS A 8 6.179 7.794 2.411 1.00 12.45 S ATOM 0 H CYS A 8 3.694 10.279 4.842 1.00 61.15 H new ATOM 0 HA CYS A 8 5.829 8.594 5.349 1.00 74.04 H new ATOM 0 HB2 CYS A 8 4.146 8.156 3.647 1.00 21.33 H new ATOM 0 HB3 CYS A 8 4.610 9.587 2.747 1.00 21.33 H new ATOM 86 N GLY A 9 6.708 11.370 3.803 1.00 24.22 N ATOM 87 CA GLY A 9 7.859 12.181 3.450 1.00 23.44 C ATOM 88 C GLY A 9 7.470 13.464 2.744 1.00 15.53 C ATOM 89 O GLY A 9 6.313 13.882 2.764 1.00 0.00 O ATOM 0 H GLY A 9 5.804 11.807 3.622 1.00 24.22 H new ATOM 0 HA2 GLY A 9 8.420 12.423 4.353 1.00 23.44 H new ATOM 0 HA3 GLY A 9 8.523 11.603 2.807 1.00 23.44 H new ATOM 93 N PRO A 10 8.454 14.112 2.102 1.00 44.03 N ATOM 94 CA PRO A 10 8.233 15.366 1.374 1.00 2.51 C ATOM 95 C PRO A 10 7.407 15.163 0.110 1.00 23.34 C ATOM 96 O PRO A 10 6.648 16.043 -0.295 1.00 30.02 O ATOM 97 CB PRO A 10 9.650 15.825 1.021 1.00 42.53 C ATOM 98 CG PRO A 10 10.458 14.574 0.995 1.00 73.03 C ATOM 99 CD PRO A 10 9.857 13.671 2.037 1.00 22.30 C ATOM 0 HA PRO A 10 7.672 16.089 1.966 1.00 2.51 H new ATOM 0 HB2 PRO A 10 9.673 16.331 0.056 1.00 42.53 H new ATOM 0 HB3 PRO A 10 10.034 16.529 1.760 1.00 42.53 H new ATOM 0 HG2 PRO A 10 10.425 14.109 0.010 1.00 73.03 H new ATOM 0 HG3 PRO A 10 11.505 14.781 1.215 1.00 73.03 H new ATOM 0 HD2 PRO A 10 9.936 12.622 1.753 1.00 22.30 H new ATOM 0 HD3 PRO A 10 10.357 13.779 2.999 1.00 22.30 H new ATOM 107 N ASN A 11 7.560 13.999 -0.513 1.00 24.10 N ATOM 108 CA ASN A 11 6.828 13.682 -1.733 1.00 45.05 C ATOM 109 C ASN A 11 6.353 12.232 -1.722 1.00 25.03 C ATOM 110 O ASN A 11 7.099 11.327 -1.348 1.00 4.34 O ATOM 111 CB ASN A 11 7.707 13.933 -2.960 1.00 51.30 C ATOM 112 CG ASN A 11 7.090 13.390 -4.234 1.00 1.50 C ATOM 113 OD1 ASN A 11 5.803 13.654 -4.428 1.00 5.32 O flip ATOM 114 ND2 ASN A 11 7.763 12.740 -5.035 1.00 44.10 N flip ATOM 0 H ASN A 11 8.185 13.259 -0.192 1.00 24.10 H new ATOM 0 HA ASN A 11 5.954 14.332 -1.781 1.00 45.05 H new ATOM 0 HB2 ASN A 11 7.876 15.004 -3.069 1.00 51.30 H new ATOM 0 HB3 ASN A 11 8.682 13.470 -2.806 1.00 51.30 H new ATOM 0 HD21 ASN A 11 8.749 12.561 -4.845 1.00 44.10 H new ATOM 0 HD22 ASN A 11 7.334 12.381 -5.888 1.00 44.10 H new ATOM 121 N TYR A 12 5.108 12.020 -2.135 1.00 54.12 N ATOM 122 CA TYR A 12 4.533 10.680 -2.170 1.00 50.23 C ATOM 123 C TYR A 12 4.116 10.304 -3.588 1.00 73.04 C ATOM 124 O TYR A 12 4.232 9.150 -3.997 1.00 21.33 O ATOM 125 CB TYR A 12 3.328 10.596 -1.232 1.00 31.11 C ATOM 126 CG TYR A 12 2.599 11.909 -1.062 1.00 32.55 C ATOM 127 CD1 TYR A 12 2.724 12.649 0.107 1.00 73.44 C ATOM 128 CD2 TYR A 12 1.784 12.409 -2.071 1.00 4.51 C ATOM 129 CE1 TYR A 12 2.059 13.849 0.267 1.00 21.11 C ATOM 130 CE2 TYR A 12 1.117 13.610 -1.920 1.00 20.33 C ATOM 131 CZ TYR A 12 1.258 14.325 -0.749 1.00 21.22 C ATOM 132 OH TYR A 12 0.593 15.521 -0.594 1.00 64.34 O ATOM 0 H TYR A 12 4.478 12.758 -2.450 1.00 54.12 H new ATOM 0 HA TYR A 12 5.295 9.975 -1.836 1.00 50.23 H new ATOM 0 HB2 TYR A 12 2.631 9.851 -1.615 1.00 31.11 H new ATOM 0 HB3 TYR A 12 3.663 10.247 -0.255 1.00 31.11 H new ATOM 0 HD1 TYR A 12 3.352 12.280 0.904 1.00 73.44 H new ATOM 0 HD2 TYR A 12 1.670 11.850 -2.988 1.00 4.51 H new ATOM 0 HE1 TYR A 12 2.166 14.411 1.183 1.00 21.11 H new ATOM 0 HE2 TYR A 12 0.489 13.986 -2.714 1.00 20.33 H new ATOM 0 HH TYR A 12 0.073 15.713 -1.402 1.00 64.34 H new ATOM 142 N GLY A 13 3.628 11.290 -4.335 1.00 12.13 N ATOM 143 CA GLY A 13 3.201 11.044 -5.700 1.00 53.20 C ATOM 144 C GLY A 13 2.241 9.876 -5.806 1.00 31.21 C ATOM 145 O GLY A 13 2.455 8.957 -6.598 1.00 73.11 O ATOM 0 H GLY A 13 3.521 12.254 -4.019 1.00 12.13 H new ATOM 0 HA2 GLY A 13 2.723 11.940 -6.095 1.00 53.20 H new ATOM 0 HA3 GLY A 13 4.075 10.849 -6.321 1.00 53.20 H new ATOM 149 N CYS A 14 1.182 9.908 -5.005 1.00 53.11 N ATOM 150 CA CYS A 14 0.187 8.842 -5.009 1.00 43.41 C ATOM 151 C CYS A 14 -0.473 8.719 -6.379 1.00 34.45 C ATOM 152 O CYS A 14 -1.076 9.669 -6.877 1.00 72.32 O ATOM 153 CB CYS A 14 -0.876 9.103 -3.940 1.00 54.11 C ATOM 154 SG CYS A 14 -1.866 7.639 -3.501 1.00 10.54 S ATOM 0 H CYS A 14 0.990 10.661 -4.344 1.00 53.11 H new ATOM 0 HA CYS A 14 0.695 7.904 -4.785 1.00 43.41 H new ATOM 0 HB2 CYS A 14 -0.387 9.480 -3.042 1.00 54.11 H new ATOM 0 HB3 CYS A 14 -1.545 9.888 -4.292 1.00 54.11 H new ATOM 159 N GLY A 15 -0.353 7.542 -6.985 1.00 12.15 N ATOM 160 CA GLY A 15 -0.943 7.315 -8.291 1.00 44.01 C ATOM 161 C GLY A 15 -2.234 6.524 -8.217 1.00 44.13 C ATOM 162 O GLY A 15 -2.615 6.041 -7.149 1.00 32.54 O ATOM 0 H GLY A 15 0.143 6.741 -6.594 1.00 12.15 H new ATOM 0 HA2 GLY A 15 -1.136 8.275 -8.770 1.00 44.01 H new ATOM 0 HA3 GLY A 15 -0.230 6.782 -8.920 1.00 44.01 H new ATOM 166 N THR A 16 -2.912 6.391 -9.352 1.00 64.31 N ATOM 167 CA THR A 16 -4.169 5.656 -9.411 1.00 34.22 C ATOM 168 C THR A 16 -3.927 4.150 -9.382 1.00 22.24 C ATOM 169 O THR A 16 -4.656 3.408 -8.725 1.00 71.55 O ATOM 170 CB THR A 16 -4.969 6.011 -10.678 1.00 10.45 C ATOM 171 OG1 THR A 16 -4.787 7.394 -11.001 1.00 45.22 O ATOM 172 CG2 THR A 16 -6.449 5.721 -10.482 1.00 64.54 C ATOM 0 H THR A 16 -2.611 6.783 -10.244 1.00 64.31 H new ATOM 0 HA THR A 16 -4.746 5.946 -8.533 1.00 34.22 H new ATOM 0 HB THR A 16 -4.600 5.396 -11.498 1.00 10.45 H new ATOM 0 HG1 THR A 16 -5.298 7.611 -11.809 1.00 45.22 H new ATOM 0 HG21 THR A 16 -6.994 5.980 -11.390 1.00 64.54 H new ATOM 0 HG22 THR A 16 -6.587 4.662 -10.266 1.00 64.54 H new ATOM 0 HG23 THR A 16 -6.829 6.314 -9.650 1.00 64.54 H new ATOM 180 N SER A 17 -2.897 3.707 -10.096 1.00 34.15 N ATOM 181 CA SER A 17 -2.562 2.290 -10.154 1.00 12.03 C ATOM 182 C SER A 17 -2.212 1.756 -8.769 1.00 31.13 C ATOM 183 O SER A 17 -2.533 0.617 -8.430 1.00 33.03 O ATOM 184 CB SER A 17 -1.391 2.060 -11.112 1.00 33.33 C ATOM 185 OG SER A 17 -0.160 2.423 -10.510 1.00 13.43 O ATOM 0 H SER A 17 -2.281 4.309 -10.642 1.00 34.15 H new ATOM 0 HA SER A 17 -3.435 1.751 -10.522 1.00 12.03 H new ATOM 0 HB2 SER A 17 -1.360 1.011 -11.407 1.00 33.33 H new ATOM 0 HB3 SER A 17 -1.541 2.643 -12.021 1.00 33.33 H new ATOM 0 HG SER A 17 0.572 2.265 -11.142 1.00 13.43 H new