USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=5 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+ -131:sc= 0.0411 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.48 K(o=-0.48,f=-3.2!) USER MOD Single : A 11 ASN : amide:sc= -0.131 X(o=-0.13,f=-0.017) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.0123 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 65:sc= 0.491 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.174 -0.293 0.555 1.00 32.21 N ATOM 2 CA GLY A 1 2.932 0.011 -0.843 1.00 10.01 C ATOM 3 C GLY A 1 3.333 1.426 -1.207 1.00 13.40 C ATOM 4 O GLY A 1 4.220 2.008 -0.583 1.00 54.31 O ATOM 0 H1 GLY A 1 3.684 -1.196 0.631 1.00 32.21 H new ATOM 0 H2 GLY A 1 3.746 0.464 0.981 1.00 32.21 H new ATOM 0 H3 GLY A 1 2.266 -0.365 1.057 1.00 32.21 H new ATOM 0 HA2 GLY A 1 3.486 -0.692 -1.465 1.00 10.01 H new ATOM 0 HA3 GLY A 1 1.874 -0.132 -1.065 1.00 10.01 H new ATOM 8 N CYS A 2 2.678 1.983 -2.222 1.00 54.31 N ATOM 9 CA CYS A 2 2.971 3.338 -2.670 1.00 64.22 C ATOM 10 C CYS A 2 2.504 4.365 -1.641 1.00 54.40 C ATOM 11 O CYS A 2 1.351 4.349 -1.211 1.00 74.50 O ATOM 12 CB CYS A 2 2.299 3.609 -4.017 1.00 34.44 C ATOM 13 SG CYS A 2 2.571 2.304 -5.259 1.00 65.03 S ATOM 0 H CYS A 2 1.941 1.515 -2.749 1.00 54.31 H new ATOM 0 HA CYS A 2 4.051 3.430 -2.785 1.00 64.22 H new ATOM 0 HB2 CYS A 2 1.227 3.728 -3.859 1.00 34.44 H new ATOM 0 HB3 CYS A 2 2.670 4.555 -4.412 1.00 34.44 H new ATOM 18 N CYS A 3 3.410 5.256 -1.249 1.00 15.51 N ATOM 19 CA CYS A 3 3.092 6.288 -0.271 1.00 44.21 C ATOM 20 C CYS A 3 2.110 7.302 -0.850 1.00 4.42 C ATOM 21 O CYS A 3 2.099 7.555 -2.056 1.00 64.44 O ATOM 22 CB CYS A 3 4.369 7.001 0.181 1.00 43.41 C ATOM 23 SG CYS A 3 5.182 6.230 1.618 1.00 22.54 S ATOM 0 H CYS A 3 4.369 5.283 -1.594 1.00 15.51 H new ATOM 0 HA CYS A 3 2.626 5.807 0.589 1.00 44.21 H new ATOM 0 HB2 CYS A 3 5.073 7.026 -0.651 1.00 43.41 H new ATOM 0 HB3 CYS A 3 4.128 8.036 0.425 1.00 43.41 H new ATOM 28 N CYS A 4 1.285 7.880 0.017 1.00 45.42 N ATOM 29 CA CYS A 4 0.297 8.865 -0.407 1.00 72.31 C ATOM 30 C CYS A 4 0.208 10.011 0.598 1.00 52.41 C ATOM 31 O CYS A 4 0.120 11.177 0.217 1.00 52.24 O ATOM 32 CB CYS A 4 -1.074 8.207 -0.568 1.00 5.11 C ATOM 33 SG CYS A 4 -1.139 6.936 -1.873 1.00 11.23 S ATOM 0 H CYS A 4 1.281 7.683 1.018 1.00 45.42 H new ATOM 0 HA CYS A 4 0.613 9.270 -1.368 1.00 72.31 H new ATOM 0 HB2 CYS A 4 -1.362 7.754 0.381 1.00 5.11 H new ATOM 0 HB3 CYS A 4 -1.812 8.978 -0.789 1.00 5.11 H new ATOM 38 N ASN A 5 0.232 9.669 1.882 1.00 53.30 N ATOM 39 CA ASN A 5 0.154 10.669 2.941 1.00 41.42 C ATOM 40 C ASN A 5 1.455 11.457 3.043 1.00 41.32 C ATOM 41 O ASN A 5 2.522 10.997 2.634 1.00 32.22 O ATOM 42 CB ASN A 5 -0.156 9.998 4.281 1.00 24.43 C ATOM 43 CG ASN A 5 0.697 8.767 4.522 1.00 73.30 C ATOM 44 OD1 ASN A 5 1.922 8.818 4.422 1.00 73.23 O ATOM 45 ND2 ASN A 5 0.049 7.653 4.842 1.00 13.55 N ATOM 0 H ASN A 5 0.305 8.707 2.214 1.00 53.30 H new ATOM 0 HA ASN A 5 -0.650 11.362 2.694 1.00 41.42 H new ATOM 0 HB2 ASN A 5 0.006 10.713 5.088 1.00 24.43 H new ATOM 0 HB3 ASN A 5 -1.209 9.718 4.309 1.00 24.43 H new ATOM 0 HD21 ASN A 5 0.569 6.793 5.016 1.00 13.55 H new ATOM 0 HD22 ASN A 5 -0.968 7.657 4.914 1.00 13.55 H new ATOM 52 N PRO A 6 1.368 12.674 3.601 1.00 63.24 N ATOM 53 CA PRO A 6 2.530 13.551 3.771 1.00 22.20 C ATOM 54 C PRO A 6 3.502 13.029 4.824 1.00 51.21 C ATOM 55 O PRO A 6 4.714 13.198 4.699 1.00 71.21 O ATOM 56 CB PRO A 6 1.911 14.875 4.225 1.00 50.30 C ATOM 57 CG PRO A 6 0.620 14.491 4.863 1.00 23.33 C ATOM 58 CD PRO A 6 0.130 13.285 4.111 1.00 53.11 C ATOM 0 HA PRO A 6 3.118 13.630 2.857 1.00 22.20 H new ATOM 0 HB2 PRO A 6 2.561 15.395 4.929 1.00 50.30 H new ATOM 0 HB3 PRO A 6 1.751 15.547 3.382 1.00 50.30 H new ATOM 0 HG2 PRO A 6 0.760 14.262 5.920 1.00 23.33 H new ATOM 0 HG3 PRO A 6 -0.101 15.306 4.806 1.00 23.33 H new ATOM 0 HD2 PRO A 6 -0.417 12.602 4.760 1.00 53.11 H new ATOM 0 HD3 PRO A 6 -0.544 13.563 3.301 1.00 53.11 H new ATOM 66 N ALA A 7 2.962 12.396 5.858 1.00 72.43 N ATOM 67 CA ALA A 7 3.782 11.847 6.931 1.00 32.24 C ATOM 68 C ALA A 7 4.901 10.974 6.375 1.00 71.15 C ATOM 69 O ALA A 7 6.007 10.943 6.917 1.00 70.45 O ATOM 70 CB ALA A 7 2.920 11.052 7.901 1.00 22.10 C ATOM 0 H ALA A 7 1.959 12.250 5.976 1.00 72.43 H new ATOM 0 HA ALA A 7 4.239 12.679 7.467 1.00 32.24 H new ATOM 0 HB1 ALA A 7 3.546 10.648 8.697 1.00 22.10 H new ATOM 0 HB2 ALA A 7 2.161 11.705 8.332 1.00 22.10 H new ATOM 0 HB3 ALA A 7 2.435 10.233 7.370 1.00 22.10 H new ATOM 76 N CYS A 8 4.607 10.263 5.291 1.00 61.15 N ATOM 77 CA CYS A 8 5.588 9.387 4.661 1.00 74.04 C ATOM 78 C CYS A 8 6.866 10.153 4.326 1.00 74.24 C ATOM 79 O CYS A 8 7.971 9.654 4.528 1.00 71.41 O ATOM 80 CB CYS A 8 5.005 8.766 3.391 1.00 21.33 C ATOM 81 SG CYS A 8 6.187 7.742 2.454 1.00 12.45 S ATOM 0 H CYS A 8 3.697 10.276 4.831 1.00 61.15 H new ATOM 0 HA CYS A 8 5.836 8.593 5.366 1.00 74.04 H new ATOM 0 HB2 CYS A 8 4.144 8.154 3.661 1.00 21.33 H new ATOM 0 HB3 CYS A 8 4.639 9.563 2.744 1.00 21.33 H new ATOM 86 N GLY A 9 6.703 11.368 3.813 1.00 24.22 N ATOM 87 CA GLY A 9 7.850 12.184 3.457 1.00 23.44 C ATOM 88 C GLY A 9 7.455 13.461 2.745 1.00 15.53 C ATOM 89 O GLY A 9 6.294 13.868 2.751 1.00 0.00 O ATOM 0 H GLY A 9 5.797 11.803 3.637 1.00 24.22 H new ATOM 0 HA2 GLY A 9 8.409 12.433 4.359 1.00 23.44 H new ATOM 0 HA3 GLY A 9 8.518 11.607 2.817 1.00 23.44 H new ATOM 93 N PRO A 10 8.438 14.119 2.112 1.00 44.03 N ATOM 94 CA PRO A 10 8.212 15.369 1.380 1.00 2.51 C ATOM 95 C PRO A 10 7.402 15.156 0.106 1.00 23.34 C ATOM 96 O PRO A 10 6.636 16.025 -0.306 1.00 30.02 O ATOM 97 CB PRO A 10 9.628 15.843 1.041 1.00 42.53 C ATOM 98 CG PRO A 10 10.449 14.600 1.026 1.00 73.03 C ATOM 99 CD PRO A 10 9.847 13.692 2.062 1.00 22.30 C ATOM 0 HA PRO A 10 7.637 16.086 1.966 1.00 2.51 H new ATOM 0 HB2 PRO A 10 9.656 16.348 0.075 1.00 42.53 H new ATOM 0 HB3 PRO A 10 9.996 16.552 1.782 1.00 42.53 H new ATOM 0 HG2 PRO A 10 10.432 14.133 0.041 1.00 73.03 H new ATOM 0 HG3 PRO A 10 11.492 14.818 1.257 1.00 73.03 H new ATOM 0 HD2 PRO A 10 9.939 12.643 1.780 1.00 22.30 H new ATOM 0 HD3 PRO A 10 10.336 13.806 3.029 1.00 22.30 H new ATOM 107 N ASN A 11 7.577 13.993 -0.514 1.00 24.10 N ATOM 108 CA ASN A 11 6.862 13.666 -1.741 1.00 45.05 C ATOM 109 C ASN A 11 6.373 12.220 -1.718 1.00 25.03 C ATOM 110 O ASN A 11 7.112 11.310 -1.342 1.00 4.34 O ATOM 111 CB ASN A 11 7.763 13.891 -2.957 1.00 51.30 C ATOM 112 CG ASN A 11 7.162 14.867 -3.950 1.00 1.50 C ATOM 113 OD1 ASN A 11 7.836 15.779 -4.427 1.00 5.32 O ATOM 114 ND2 ASN A 11 5.885 14.679 -4.265 1.00 44.10 N ATOM 0 H ASN A 11 8.208 13.262 -0.186 1.00 24.10 H new ATOM 0 HA ASN A 11 5.995 14.323 -1.812 1.00 45.05 H new ATOM 0 HB2 ASN A 11 8.731 14.266 -2.624 1.00 51.30 H new ATOM 0 HB3 ASN A 11 7.944 12.937 -3.453 1.00 51.30 H new ATOM 0 HD21 ASN A 11 5.426 15.304 -4.927 1.00 44.10 H new ATOM 0 HD22 ASN A 11 5.364 13.909 -3.845 1.00 44.10 H new ATOM 121 N TYR A 12 5.123 12.018 -2.122 1.00 54.12 N ATOM 122 CA TYR A 12 4.535 10.684 -2.146 1.00 50.23 C ATOM 123 C TYR A 12 4.104 10.304 -3.560 1.00 73.04 C ATOM 124 O TYR A 12 4.211 9.147 -3.963 1.00 21.33 O ATOM 125 CB TYR A 12 3.335 10.617 -1.200 1.00 31.11 C ATOM 126 CG TYR A 12 2.618 11.938 -1.035 1.00 32.55 C ATOM 127 CD1 TYR A 12 2.762 12.690 0.124 1.00 73.44 C ATOM 128 CD2 TYR A 12 1.799 12.436 -2.042 1.00 4.51 C ATOM 129 CE1 TYR A 12 2.108 13.897 0.279 1.00 21.11 C ATOM 130 CE2 TYR A 12 1.143 13.643 -1.896 1.00 20.33 C ATOM 131 CZ TYR A 12 1.300 14.370 -0.734 1.00 21.22 C ATOM 132 OH TYR A 12 0.649 15.572 -0.584 1.00 64.34 O ATOM 0 H TYR A 12 4.498 12.760 -2.437 1.00 54.12 H new ATOM 0 HA TYR A 12 5.292 9.974 -1.813 1.00 50.23 H new ATOM 0 HB2 TYR A 12 2.630 9.875 -1.574 1.00 31.11 H new ATOM 0 HB3 TYR A 12 3.673 10.272 -0.223 1.00 31.11 H new ATOM 0 HD1 TYR A 12 3.396 12.325 0.918 1.00 73.44 H new ATOM 0 HD2 TYR A 12 1.674 11.870 -2.953 1.00 4.51 H new ATOM 0 HE1 TYR A 12 2.229 14.467 1.188 1.00 21.11 H new ATOM 0 HE2 TYR A 12 0.510 14.016 -2.688 1.00 20.33 H new ATOM 0 HH TYR A 12 0.122 15.761 -1.388 1.00 64.34 H new ATOM 142 N GLY A 13 3.617 11.289 -4.309 1.00 12.13 N ATOM 143 CA GLY A 13 3.179 11.039 -5.669 1.00 53.20 C ATOM 144 C GLY A 13 2.213 9.875 -5.762 1.00 31.21 C ATOM 145 O GLY A 13 2.415 8.952 -6.551 1.00 73.11 O ATOM 0 H GLY A 13 3.518 12.255 -3.998 1.00 12.13 H new ATOM 0 HA2 GLY A 13 2.702 11.936 -6.064 1.00 53.20 H new ATOM 0 HA3 GLY A 13 4.048 10.837 -6.296 1.00 53.20 H new ATOM 149 N CYS A 14 1.159 9.916 -4.953 1.00 53.11 N ATOM 150 CA CYS A 14 0.158 8.855 -4.945 1.00 43.41 C ATOM 151 C CYS A 14 -0.454 8.676 -6.330 1.00 34.45 C ATOM 152 O CYS A 14 -1.069 9.593 -6.872 1.00 72.32 O ATOM 153 CB CYS A 14 -0.939 9.170 -3.926 1.00 54.11 C ATOM 154 SG CYS A 14 -1.985 7.741 -3.496 1.00 10.54 S ATOM 0 H CYS A 14 0.976 10.673 -4.294 1.00 53.11 H new ATOM 0 HA CYS A 14 0.651 7.925 -4.662 1.00 43.41 H new ATOM 0 HB2 CYS A 14 -0.477 9.555 -3.017 1.00 54.11 H new ATOM 0 HB3 CYS A 14 -1.572 9.964 -4.323 1.00 54.11 H new ATOM 159 N GLY A 15 -0.281 7.486 -6.898 1.00 12.15 N ATOM 160 CA GLY A 15 -0.823 7.206 -8.215 1.00 44.01 C ATOM 161 C GLY A 15 -2.057 6.327 -8.160 1.00 44.13 C ATOM 162 O GLY A 15 -2.160 5.441 -7.311 1.00 32.54 O ATOM 0 H GLY A 15 0.225 6.711 -6.469 1.00 12.15 H new ATOM 0 HA2 GLY A 15 -1.072 8.145 -8.709 1.00 44.01 H new ATOM 0 HA3 GLY A 15 -0.060 6.718 -8.822 1.00 44.01 H new ATOM 166 N THR A 16 -2.998 6.572 -9.067 1.00 64.31 N ATOM 167 CA THR A 16 -4.232 5.798 -9.117 1.00 34.22 C ATOM 168 C THR A 16 -3.947 4.325 -9.387 1.00 22.24 C ATOM 169 O THR A 16 -4.625 3.445 -8.859 1.00 71.55 O ATOM 170 CB THR A 16 -5.185 6.332 -10.202 1.00 10.45 C ATOM 171 OG1 THR A 16 -5.141 7.762 -10.234 1.00 45.22 O ATOM 172 CG2 THR A 16 -6.612 5.870 -9.944 1.00 64.54 C ATOM 0 H THR A 16 -2.929 7.301 -9.777 1.00 64.31 H new ATOM 0 HA THR A 16 -4.709 5.900 -8.142 1.00 34.22 H new ATOM 0 HB THR A 16 -4.860 5.938 -11.165 1.00 10.45 H new ATOM 0 HG1 THR A 16 -5.749 8.093 -10.928 1.00 45.22 H new ATOM 0 HG21 THR A 16 -7.267 6.260 -10.723 1.00 64.54 H new ATOM 0 HG22 THR A 16 -6.648 4.781 -9.950 1.00 64.54 H new ATOM 0 HG23 THR A 16 -6.944 6.239 -8.973 1.00 64.54 H new ATOM 180 N SER A 17 -2.937 4.064 -10.211 1.00 34.15 N ATOM 181 CA SER A 17 -2.564 2.697 -10.552 1.00 12.03 C ATOM 182 C SER A 17 -1.619 2.113 -9.507 1.00 31.13 C ATOM 183 O SER A 17 -1.687 0.927 -9.184 1.00 33.03 O ATOM 184 CB SER A 17 -1.904 2.656 -11.932 1.00 33.33 C ATOM 185 OG SER A 17 -1.441 1.351 -12.238 1.00 13.43 O ATOM 0 H SER A 17 -2.363 4.781 -10.654 1.00 34.15 H new ATOM 0 HA SER A 17 -3.472 2.094 -10.572 1.00 12.03 H new ATOM 0 HB2 SER A 17 -2.618 2.979 -12.690 1.00 33.33 H new ATOM 0 HB3 SER A 17 -1.070 3.357 -11.961 1.00 33.33 H new ATOM 0 HG SER A 17 -1.025 1.351 -13.125 1.00 13.43 H new ATOM 191 N CYS A 18 -0.737 2.956 -8.980 1.00 24.35 N ATOM 192 CA CYS A 18 0.223 2.527 -7.970 1.00 32.23 C ATOM 193 C CYS A 18 -0.486 1.876 -6.786 1.00 51.32 C ATOM 194 O CYS A 18 -0.158 0.757 -6.392 1.00 43.40 O ATOM 195 CB CYS A 18 1.053 3.719 -7.487 1.00 31.43 C ATOM 196 SG CYS A 18 2.752 3.287 -6.991 1.00 43.15 S ATOM 0 H CYS A 18 -0.667 3.941 -9.236 1.00 24.35 H new ATOM 0 HA CYS A 18 0.885 1.790 -8.425 1.00 32.23 H new ATOM 0 HB2 CYS A 18 1.096 4.464 -8.281 1.00 31.43 H new ATOM 0 HB3 CYS A 18 0.546 4.183 -6.641 1.00 31.43 H new ATOM 201 N SER A 19 -1.461 2.584 -6.225 1.00 20.21 N ATOM 202 CA SER A 19 -2.215 2.076 -5.085 1.00 3.43 C ATOM 203 C SER A 19 -3.103 0.905 -5.498 1.00 20.23 C ATOM 204 O SER A 19 -4.123 0.635 -4.867 1.00 74.33 O ATOM 205 CB SER A 19 -3.070 3.189 -4.475 1.00 33.43 C ATOM 206 OG SER A 19 -4.341 3.256 -5.101 1.00 15.52 O ATOM 0 H SER A 19 -1.747 3.511 -6.541 1.00 20.21 H new ATOM 0 HA SER A 19 -1.503 1.724 -4.338 1.00 3.43 H new ATOM 0 HB2 SER A 19 -3.196 3.012 -3.407 1.00 33.43 H new ATOM 0 HB3 SER A 19 -2.558 4.145 -4.581 1.00 33.43 H new ATOM 0 HG SER A 19 -4.838 2.431 -4.921 1.00 15.52 H new TER 212 SER A 19