USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 102 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 7 ASN : amide:sc= -0.0111 X(o=-0.011,f=-0.47) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 MET CE :methyl -120:sc= -0.071 (180deg=-0.847) USER MOD Single : A 13 SER OG : rot 63:sc= 0.125 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -10.637 -4.890 0.205 1.00 0.00 N ATOM 11 CA CYS A 2 -9.342 -4.138 0.253 1.00 0.00 C ATOM 12 C CYS A 2 -8.479 -4.532 -0.955 1.00 0.00 C ATOM 13 O CYS A 2 -8.689 -5.571 -1.559 1.00 0.00 O ATOM 14 CB CYS A 2 -8.671 -4.574 1.562 1.00 0.00 C ATOM 15 SG CYS A 2 -8.005 -3.120 2.418 1.00 0.00 S ATOM 0 HA CYS A 2 -9.482 -3.058 0.217 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -9.392 -5.085 2.200 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.871 -5.284 1.353 1.00 0.00 H new ATOM 20 N ARG A 3 -7.515 -3.726 -1.312 1.00 0.00 N ATOM 21 CA ARG A 3 -6.649 -4.073 -2.479 1.00 0.00 C ATOM 22 C ARG A 3 -5.171 -3.914 -2.117 1.00 0.00 C ATOM 23 O ARG A 3 -4.820 -3.161 -1.227 1.00 0.00 O ATOM 24 CB ARG A 3 -7.041 -3.086 -3.587 1.00 0.00 C ATOM 25 CG ARG A 3 -6.821 -3.728 -4.954 1.00 0.00 C ATOM 26 CD ARG A 3 -7.941 -4.740 -5.238 1.00 0.00 C ATOM 27 NE ARG A 3 -9.034 -3.951 -5.865 1.00 0.00 N ATOM 28 CZ ARG A 3 -10.029 -4.568 -6.469 1.00 0.00 C ATOM 29 NH1 ARG A 3 -10.106 -5.885 -6.449 1.00 0.00 N ATOM 30 NH2 ARG A 3 -10.972 -3.875 -7.052 1.00 0.00 N ATOM 0 H ARG A 3 -7.289 -2.846 -0.849 1.00 0.00 H new ATOM 0 HA ARG A 3 -6.787 -5.108 -2.792 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.086 -2.796 -3.475 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -6.447 -2.176 -3.503 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.806 -2.961 -5.728 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -5.852 -4.227 -4.980 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -7.596 -5.532 -5.903 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.279 -5.220 -4.320 1.00 0.00 H new ATOM 0 HE ARG A 3 -9.013 -2.932 -5.828 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.393 -6.430 -5.964 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -10.878 -6.358 -6.918 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -10.938 -2.856 -7.039 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -11.742 -4.354 -7.519 1.00 0.00 H new ATOM 44 N PHE A 4 -4.306 -4.613 -2.809 1.00 0.00 N ATOM 45 CA PHE A 4 -2.843 -4.505 -2.515 1.00 0.00 C ATOM 46 C PHE A 4 -2.254 -3.299 -3.257 1.00 0.00 C ATOM 47 O PHE A 4 -2.518 -3.082 -4.426 1.00 0.00 O ATOM 48 CB PHE A 4 -2.231 -5.815 -3.032 1.00 0.00 C ATOM 49 CG PHE A 4 -1.088 -6.246 -2.139 1.00 0.00 C ATOM 50 CD1 PHE A 4 -1.242 -6.254 -0.747 1.00 0.00 C ATOM 51 CD2 PHE A 4 0.123 -6.647 -2.709 1.00 0.00 C ATOM 52 CE1 PHE A 4 -0.186 -6.664 0.072 1.00 0.00 C ATOM 53 CE2 PHE A 4 1.183 -7.056 -1.888 1.00 0.00 C ATOM 54 CZ PHE A 4 1.026 -7.065 -0.496 1.00 0.00 C ATOM 0 H PHE A 4 -4.549 -5.254 -3.565 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.639 -4.360 -1.454 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.993 -6.594 -3.061 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.874 -5.680 -4.053 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -2.178 -5.943 -0.306 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.242 -6.642 -3.782 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.307 -6.671 1.145 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.120 -7.364 -2.328 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.841 -7.382 0.138 1.00 0.00 H new ATOM 64 N CYS A 5 -1.469 -2.502 -2.585 1.00 0.00 N ATOM 65 CA CYS A 5 -0.874 -1.296 -3.253 1.00 0.00 C ATOM 66 C CYS A 5 0.619 -1.196 -2.928 1.00 0.00 C ATOM 67 O CYS A 5 1.060 -1.639 -1.885 1.00 0.00 O ATOM 68 CB CYS A 5 -1.640 -0.097 -2.676 1.00 0.00 C ATOM 69 SG CYS A 5 -1.499 -0.099 -0.869 1.00 0.00 S ATOM 0 H CYS A 5 -1.211 -2.628 -1.606 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.958 -1.341 -4.339 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.240 0.832 -3.081 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.689 -0.147 -2.969 1.00 0.00 H new ATOM 74 N CYS A 6 1.403 -0.622 -3.808 1.00 0.00 N ATOM 75 CA CYS A 6 2.870 -0.500 -3.538 1.00 0.00 C ATOM 76 C CYS A 6 3.271 0.972 -3.402 1.00 0.00 C ATOM 77 O CYS A 6 4.325 1.382 -3.851 1.00 0.00 O ATOM 78 CB CYS A 6 3.559 -1.153 -4.745 1.00 0.00 C ATOM 79 SG CYS A 6 2.792 -2.760 -5.077 1.00 0.00 S ATOM 0 H CYS A 6 1.092 -0.234 -4.699 1.00 0.00 H new ATOM 0 HA CYS A 6 3.157 -0.983 -2.604 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.473 -0.509 -5.620 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.623 -1.279 -4.546 1.00 0.00 H new ATOM 84 N ASN A 7 2.441 1.770 -2.771 1.00 0.00 N ATOM 85 CA ASN A 7 2.771 3.222 -2.588 1.00 0.00 C ATOM 86 C ASN A 7 1.764 3.879 -1.625 1.00 0.00 C ATOM 87 O ASN A 7 1.127 4.861 -1.952 1.00 0.00 O ATOM 88 CB ASN A 7 2.673 3.848 -3.987 1.00 0.00 C ATOM 89 CG ASN A 7 3.776 4.894 -4.162 1.00 0.00 C ATOM 90 OD1 ASN A 7 4.142 5.570 -3.222 1.00 0.00 O ATOM 91 ND2 ASN A 7 4.330 5.060 -5.330 1.00 0.00 N ATOM 0 H ASN A 7 1.548 1.478 -2.374 1.00 0.00 H new ATOM 0 HA ASN A 7 3.762 3.363 -2.157 1.00 0.00 H new ATOM 0 HB2 ASN A 7 2.767 3.075 -4.749 1.00 0.00 H new ATOM 0 HB3 ASN A 7 1.695 4.310 -4.121 1.00 0.00 H new ATOM 0 HD21 ASN A 7 5.067 5.755 -5.451 1.00 0.00 H new ATOM 0 HD22 ASN A 7 4.027 4.495 -6.123 1.00 0.00 H new ATOM 98 N CYS A 8 1.621 3.343 -0.445 1.00 0.00 N ATOM 99 CA CYS A 8 0.660 3.932 0.542 1.00 0.00 C ATOM 100 C CYS A 8 1.389 4.791 1.550 1.00 0.00 C ATOM 101 O CYS A 8 0.867 5.769 2.045 1.00 0.00 O ATOM 102 CB CYS A 8 0.048 2.740 1.304 1.00 0.00 C ATOM 103 SG CYS A 8 1.200 2.173 2.620 1.00 0.00 S ATOM 0 H CYS A 8 2.127 2.521 -0.117 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.082 4.543 0.029 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.905 3.031 1.745 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.157 1.923 0.612 1.00 0.00 H new ATOM 108 N CYS A 9 2.560 4.359 1.927 1.00 0.00 N ATOM 109 CA CYS A 9 3.305 5.054 2.989 1.00 0.00 C ATOM 110 C CYS A 9 4.813 4.971 2.713 1.00 0.00 C ATOM 111 O CYS A 9 5.308 3.934 2.308 1.00 0.00 O ATOM 112 CB CYS A 9 2.910 4.234 4.233 1.00 0.00 C ATOM 113 SG CYS A 9 1.178 3.624 4.061 1.00 0.00 S ATOM 0 H CYS A 9 3.030 3.544 1.534 1.00 0.00 H new ATOM 0 HA CYS A 9 3.084 6.117 3.084 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.591 3.392 4.355 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.001 4.849 5.128 1.00 0.00 H new ATOM 118 N PRO A 10 5.498 6.069 2.919 1.00 0.00 N ATOM 119 CA PRO A 10 6.966 6.110 2.662 1.00 0.00 C ATOM 120 C PRO A 10 7.744 5.327 3.737 1.00 0.00 C ATOM 121 O PRO A 10 8.639 5.849 4.377 1.00 0.00 O ATOM 122 CB PRO A 10 7.298 7.601 2.713 1.00 0.00 C ATOM 123 CG PRO A 10 6.225 8.207 3.562 1.00 0.00 C ATOM 124 CD PRO A 10 4.987 7.359 3.399 1.00 0.00 C ATOM 0 HA PRO A 10 7.241 5.648 1.714 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.285 7.771 3.143 1.00 0.00 H new ATOM 0 HB3 PRO A 10 7.306 8.038 1.715 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.534 8.238 4.607 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.029 9.235 3.257 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.452 7.250 4.342 1.00 0.00 H new ATOM 0 HD3 PRO A 10 4.291 7.802 2.687 1.00 0.00 H new ATOM 132 N ASN A 11 7.414 4.076 3.933 1.00 0.00 N ATOM 133 CA ASN A 11 8.133 3.260 4.960 1.00 0.00 C ATOM 134 C ASN A 11 8.079 1.764 4.610 1.00 0.00 C ATOM 135 O ASN A 11 8.188 0.918 5.478 1.00 0.00 O ATOM 136 CB ASN A 11 7.390 3.527 6.273 1.00 0.00 C ATOM 137 CG ASN A 11 8.358 4.094 7.313 1.00 0.00 C ATOM 138 OD1 ASN A 11 8.972 3.352 8.055 1.00 0.00 O ATOM 139 ND2 ASN A 11 8.533 5.382 7.397 1.00 0.00 N ATOM 0 H ASN A 11 6.678 3.584 3.427 1.00 0.00 H new ATOM 0 HA ASN A 11 9.188 3.527 5.020 1.00 0.00 H new ATOM 0 HB2 ASN A 11 6.574 4.229 6.103 1.00 0.00 H new ATOM 0 HB3 ASN A 11 6.945 2.604 6.643 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.183 5.765 8.083 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.020 6.008 6.776 1.00 0.00 H new ATOM 146 N MET A 12 7.912 1.427 3.352 1.00 0.00 N ATOM 147 CA MET A 12 7.851 -0.012 2.957 1.00 0.00 C ATOM 148 C MET A 12 8.299 -0.185 1.500 1.00 0.00 C ATOM 149 O MET A 12 7.637 0.261 0.583 1.00 0.00 O ATOM 150 CB MET A 12 6.377 -0.400 3.114 1.00 0.00 C ATOM 151 CG MET A 12 6.274 -1.847 3.606 1.00 0.00 C ATOM 152 SD MET A 12 4.701 -2.083 4.468 1.00 0.00 S ATOM 153 CE MET A 12 3.633 -2.082 3.005 1.00 0.00 C ATOM 0 H MET A 12 7.815 2.090 2.583 1.00 0.00 H new ATOM 0 HA MET A 12 8.507 -0.635 3.565 1.00 0.00 H new ATOM 0 HB2 MET A 12 5.888 0.270 3.821 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.859 -0.292 2.161 1.00 0.00 H new ATOM 0 HG2 MET A 12 6.345 -2.534 2.763 1.00 0.00 H new ATOM 0 HG3 MET A 12 7.104 -2.075 4.274 1.00 0.00 H new ATOM 0 HE1 MET A 12 2.913 -1.267 3.081 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.241 -1.947 2.111 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.101 -3.031 2.942 1.00 0.00 H new ATOM 163 N SER A 13 9.413 -0.832 1.281 1.00 0.00 N ATOM 164 CA SER A 13 9.902 -1.043 -0.117 1.00 0.00 C ATOM 165 C SER A 13 9.192 -2.251 -0.751 1.00 0.00 C ATOM 166 O SER A 13 9.814 -3.233 -1.111 1.00 0.00 O ATOM 167 CB SER A 13 11.410 -1.303 0.015 1.00 0.00 C ATOM 168 OG SER A 13 11.695 -1.841 1.306 1.00 0.00 O ATOM 0 H SER A 13 10.008 -1.225 2.010 1.00 0.00 H new ATOM 0 HA SER A 13 9.698 -0.185 -0.758 1.00 0.00 H new ATOM 0 HB2 SER A 13 11.738 -1.997 -0.759 1.00 0.00 H new ATOM 0 HB3 SER A 13 11.963 -0.375 -0.133 1.00 0.00 H new ATOM 0 HG SER A 13 11.250 -2.709 1.404 1.00 0.00 H new ATOM 174 N GLY A 14 7.894 -2.186 -0.888 1.00 0.00 N ATOM 175 CA GLY A 14 7.147 -3.326 -1.497 1.00 0.00 C ATOM 176 C GLY A 14 5.677 -2.939 -1.675 1.00 0.00 C ATOM 177 O GLY A 14 5.360 -1.904 -2.230 1.00 0.00 O ATOM 0 H GLY A 14 7.319 -1.393 -0.605 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.584 -3.587 -2.461 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.227 -4.208 -0.861 1.00 0.00 H new ATOM 181 N CYS A 15 4.780 -3.758 -1.202 1.00 0.00 N ATOM 182 CA CYS A 15 3.326 -3.444 -1.338 1.00 0.00 C ATOM 183 C CYS A 15 2.589 -3.764 -0.034 1.00 0.00 C ATOM 184 O CYS A 15 3.003 -4.609 0.732 1.00 0.00 O ATOM 185 CB CYS A 15 2.827 -4.335 -2.477 1.00 0.00 C ATOM 186 SG CYS A 15 3.844 -4.068 -3.956 1.00 0.00 S ATOM 0 H CYS A 15 4.990 -4.635 -0.725 1.00 0.00 H new ATOM 0 HA CYS A 15 3.151 -2.389 -1.547 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.871 -5.382 -2.178 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.783 -4.110 -2.697 1.00 0.00 H new ATOM 191 N GLY A 16 1.500 -3.089 0.220 1.00 0.00 N ATOM 192 CA GLY A 16 0.729 -3.342 1.474 1.00 0.00 C ATOM 193 C GLY A 16 -0.769 -3.389 1.165 1.00 0.00 C ATOM 194 O GLY A 16 -1.181 -3.274 0.023 1.00 0.00 O ATOM 0 H GLY A 16 1.109 -2.370 -0.389 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.046 -4.284 1.922 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.934 -2.557 2.202 1.00 0.00 H new ATOM 198 N VAL A 17 -1.585 -3.555 2.174 1.00 0.00 N ATOM 199 CA VAL A 17 -3.060 -3.616 1.950 1.00 0.00 C ATOM 200 C VAL A 17 -3.649 -2.198 1.915 1.00 0.00 C ATOM 201 O VAL A 17 -3.414 -1.392 2.796 1.00 0.00 O ATOM 202 CB VAL A 17 -3.616 -4.411 3.140 1.00 0.00 C ATOM 203 CG1 VAL A 17 -5.107 -4.691 2.924 1.00 0.00 C ATOM 204 CG2 VAL A 17 -2.870 -5.744 3.269 1.00 0.00 C ATOM 0 H VAL A 17 -1.292 -3.651 3.146 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.315 -4.086 1.000 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.480 -3.826 4.050 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.498 -5.255 3.771 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -5.646 -3.747 2.837 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.240 -5.270 2.010 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.269 -6.304 4.115 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.001 -6.324 2.356 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.809 -5.553 3.428 1.00 0.00 H new ATOM 214 N CYS A 18 -4.414 -1.899 0.902 1.00 0.00 N ATOM 215 CA CYS A 18 -5.033 -0.542 0.785 1.00 0.00 C ATOM 216 C CYS A 18 -6.561 -0.668 0.738 1.00 0.00 C ATOM 217 O CYS A 18 -7.094 -1.458 -0.019 1.00 0.00 O ATOM 218 CB CYS A 18 -4.509 0.025 -0.536 1.00 0.00 C ATOM 219 SG CYS A 18 -3.041 1.040 -0.224 1.00 0.00 S ATOM 0 H CYS A 18 -4.641 -2.540 0.142 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.784 0.099 1.631 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.263 -0.787 -1.220 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.282 0.624 -1.018 1.00 0.00 H new ATOM 224 N CYS A 19 -7.265 0.102 1.530 1.00 0.00 N ATOM 225 CA CYS A 19 -8.762 0.026 1.529 1.00 0.00 C ATOM 226 C CYS A 19 -9.372 1.388 1.159 1.00 0.00 C ATOM 227 O CYS A 19 -10.566 1.577 1.257 1.00 0.00 O ATOM 228 CB CYS A 19 -9.145 -0.357 2.965 1.00 0.00 C ATOM 229 SG CYS A 19 -9.643 -2.100 3.015 1.00 0.00 S ATOM 0 H CYS A 19 -6.868 0.782 2.179 1.00 0.00 H new ATOM 0 HA CYS A 19 -9.132 -0.695 0.799 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.301 -0.190 3.634 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -9.961 0.275 3.316 1.00 0.00 H new