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= 0.568 K(o=0.57,f=-0.048) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 MET CE :methyl -125:sc= 0 (180deg=-0.44) USER MOD Single : A 13 SER OG : rot 180:sc= 0.0649 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -10.968 -3.978 -0.306 1.00 0.00 N ATOM 11 CA CYS A 2 -9.515 -3.730 -0.043 1.00 0.00 C ATOM 12 C CYS A 2 -8.661 -4.366 -1.151 1.00 0.00 C ATOM 13 O CYS A 2 -9.080 -5.310 -1.798 1.00 0.00 O ATOM 14 CB CYS A 2 -9.224 -4.390 1.311 1.00 0.00 C ATOM 15 SG CYS A 2 -9.785 -3.305 2.648 1.00 0.00 S ATOM 0 HA CYS A 2 -9.278 -2.666 -0.028 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -9.730 -5.353 1.374 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.156 -4.584 1.410 1.00 0.00 H new ATOM 20 N ARG A 3 -7.477 -3.850 -1.380 1.00 0.00 N ATOM 21 CA ARG A 3 -6.591 -4.406 -2.455 1.00 0.00 C ATOM 22 C ARG A 3 -5.116 -4.258 -2.048 1.00 0.00 C ATOM 23 O ARG A 3 -4.767 -3.406 -1.253 1.00 0.00 O ATOM 24 CB ARG A 3 -6.891 -3.563 -3.707 1.00 0.00 C ATOM 25 CG ARG A 3 -6.371 -4.274 -4.963 1.00 0.00 C ATOM 26 CD ARG A 3 -7.473 -5.167 -5.543 1.00 0.00 C ATOM 27 NE ARG A 3 -7.309 -5.086 -7.026 1.00 0.00 N ATOM 28 CZ ARG A 3 -6.570 -5.952 -7.682 1.00 0.00 C ATOM 29 NH1 ARG A 3 -5.923 -6.900 -7.050 1.00 0.00 N ATOM 30 NH2 ARG A 3 -6.474 -5.860 -8.976 1.00 0.00 N ATOM 0 H ARG A 3 -7.083 -3.062 -0.866 1.00 0.00 H new ATOM 0 HA ARG A 3 -6.773 -5.466 -2.630 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.965 -3.396 -3.793 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -6.423 -2.583 -3.615 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.056 -3.540 -5.705 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -5.495 -4.874 -4.717 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -7.372 -6.194 -5.192 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.461 -4.821 -5.237 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.781 -4.342 -7.540 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -5.989 -6.973 -6.035 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -5.353 -7.565 -7.573 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -6.970 -5.120 -9.473 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -5.903 -6.528 -9.494 1.00 0.00 H new ATOM 44 N PHE A 4 -4.248 -5.071 -2.596 1.00 0.00 N ATOM 45 CA PHE A 4 -2.797 -4.965 -2.250 1.00 0.00 C ATOM 46 C PHE A 4 -2.162 -3.851 -3.095 1.00 0.00 C ATOM 47 O PHE A 4 -2.421 -3.741 -4.279 1.00 0.00 O ATOM 48 CB PHE A 4 -2.207 -6.336 -2.614 1.00 0.00 C ATOM 49 CG PHE A 4 -1.081 -6.691 -1.671 1.00 0.00 C ATOM 50 CD1 PHE A 4 -1.308 -6.747 -0.290 1.00 0.00 C ATOM 51 CD2 PHE A 4 0.192 -6.971 -2.181 1.00 0.00 C ATOM 52 CE1 PHE A 4 -0.264 -7.083 0.577 1.00 0.00 C ATOM 53 CE2 PHE A 4 1.236 -7.309 -1.311 1.00 0.00 C ATOM 54 CZ PHE A 4 1.009 -7.362 0.067 1.00 0.00 C ATOM 0 H PHE A 4 -4.481 -5.803 -3.267 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.619 -4.720 -1.203 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.985 -7.098 -2.566 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.840 -6.320 -3.640 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -2.290 -6.531 0.105 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.369 -6.926 -3.245 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.440 -7.127 1.642 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.217 -7.529 -1.705 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.816 -7.618 0.738 1.00 0.00 H new ATOM 64 N CYS A 5 -1.362 -3.002 -2.498 1.00 0.00 N ATOM 65 CA CYS A 5 -0.753 -1.880 -3.280 1.00 0.00 C ATOM 66 C CYS A 5 0.727 -1.691 -2.937 1.00 0.00 C ATOM 67 O CYS A 5 1.180 -2.052 -1.864 1.00 0.00 O ATOM 68 CB CYS A 5 -1.548 -0.639 -2.855 1.00 0.00 C ATOM 69 SG CYS A 5 -1.051 -0.151 -1.178 1.00 0.00 S ATOM 0 H CYS A 5 -1.106 -3.036 -1.511 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.797 -2.072 -4.352 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.367 0.179 -3.552 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.617 -0.851 -2.882 1.00 0.00 H new ATOM 74 N CYS A 6 1.480 -1.104 -3.831 1.00 0.00 N ATOM 75 CA CYS A 6 2.929 -0.864 -3.556 1.00 0.00 C ATOM 76 C CYS A 6 3.162 0.628 -3.272 1.00 0.00 C ATOM 77 O CYS A 6 4.121 1.218 -3.737 1.00 0.00 O ATOM 78 CB CYS A 6 3.669 -1.300 -4.826 1.00 0.00 C ATOM 79 SG CYS A 6 4.154 -3.042 -4.691 1.00 0.00 S ATOM 0 H CYS A 6 1.154 -0.780 -4.741 1.00 0.00 H new ATOM 0 HA CYS A 6 3.282 -1.417 -2.686 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.029 -1.158 -5.697 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.552 -0.678 -4.974 1.00 0.00 H new ATOM 84 N ASN A 7 2.287 1.240 -2.508 1.00 0.00 N ATOM 85 CA ASN A 7 2.446 2.696 -2.188 1.00 0.00 C ATOM 86 C ASN A 7 1.408 3.123 -1.139 1.00 0.00 C ATOM 87 O ASN A 7 0.679 4.072 -1.332 1.00 0.00 O ATOM 88 CB ASN A 7 2.198 3.430 -3.511 1.00 0.00 C ATOM 89 CG ASN A 7 2.828 4.823 -3.452 1.00 0.00 C ATOM 90 OD1 ASN A 7 3.881 5.047 -4.012 1.00 0.00 O ATOM 91 ND2 ASN A 7 2.227 5.779 -2.800 1.00 0.00 N ATOM 0 H ASN A 7 1.469 0.794 -2.092 1.00 0.00 H new ATOM 0 HA ASN A 7 3.431 2.920 -1.777 1.00 0.00 H new ATOM 0 HB2 ASN A 7 2.623 2.862 -4.339 1.00 0.00 H new ATOM 0 HB3 ASN A 7 1.127 3.512 -3.698 1.00 0.00 H new ATOM 0 HD21 ASN A 7 2.642 6.710 -2.762 1.00 0.00 H new ATOM 0 HD22 ASN A 7 1.342 5.596 -2.328 1.00 0.00 H new ATOM 98 N CYS A 8 1.331 2.429 -0.035 1.00 0.00 N ATOM 99 CA CYS A 8 0.330 2.806 1.016 1.00 0.00 C ATOM 100 C CYS A 8 0.846 3.946 1.873 1.00 0.00 C ATOM 101 O CYS A 8 0.099 4.790 2.324 1.00 0.00 O ATOM 102 CB CYS A 8 0.177 1.573 1.926 1.00 0.00 C ATOM 103 SG CYS A 8 1.526 1.532 3.169 1.00 0.00 S ATOM 0 H CYS A 8 1.913 1.621 0.188 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.605 3.115 0.548 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.790 1.601 2.429 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.198 0.664 1.325 1.00 0.00 H new ATOM 108 N CYS A 9 2.111 3.909 2.175 1.00 0.00 N ATOM 109 CA CYS A 9 2.683 4.907 3.098 1.00 0.00 C ATOM 110 C CYS A 9 4.137 5.208 2.713 1.00 0.00 C ATOM 111 O CYS A 9 4.778 4.400 2.069 1.00 0.00 O ATOM 112 CB CYS A 9 2.601 4.174 4.450 1.00 0.00 C ATOM 113 SG CYS A 9 1.146 3.048 4.485 1.00 0.00 S ATOM 0 H CYS A 9 2.774 3.222 1.816 1.00 0.00 H new ATOM 0 HA CYS A 9 2.173 5.870 3.097 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.514 3.603 4.617 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.526 4.900 5.260 1.00 0.00 H new ATOM 118 N PRO A 10 4.615 6.362 3.116 1.00 0.00 N ATOM 119 CA PRO A 10 6.015 6.768 2.794 1.00 0.00 C ATOM 120 C PRO A 10 7.040 6.006 3.659 1.00 0.00 C ATOM 121 O PRO A 10 7.962 6.589 4.196 1.00 0.00 O ATOM 122 CB PRO A 10 6.034 8.261 3.114 1.00 0.00 C ATOM 123 CG PRO A 10 4.947 8.464 4.123 1.00 0.00 C ATOM 124 CD PRO A 10 3.910 7.390 3.897 1.00 0.00 C ATOM 0 HA PRO A 10 6.288 6.546 1.762 1.00 0.00 H new ATOM 0 HB2 PRO A 10 7.002 8.565 3.512 1.00 0.00 H new ATOM 0 HB3 PRO A 10 5.856 8.857 2.219 1.00 0.00 H new ATOM 0 HG2 PRO A 10 5.347 8.403 5.135 1.00 0.00 H new ATOM 0 HG3 PRO A 10 4.503 9.454 4.015 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.541 6.989 4.841 1.00 0.00 H new ATOM 0 HD3 PRO A 10 3.047 7.778 3.356 1.00 0.00 H new ATOM 132 N ASN A 11 6.894 4.712 3.786 1.00 0.00 N ATOM 133 CA ASN A 11 7.861 3.918 4.603 1.00 0.00 C ATOM 134 C ASN A 11 7.782 2.430 4.222 1.00 0.00 C ATOM 135 O ASN A 11 7.819 1.562 5.070 1.00 0.00 O ATOM 136 CB ASN A 11 7.433 4.133 6.061 1.00 0.00 C ATOM 137 CG ASN A 11 8.618 4.683 6.859 1.00 0.00 C ATOM 138 OD1 ASN A 11 9.572 3.978 7.122 1.00 0.00 O ATOM 139 ND2 ASN A 11 8.605 5.925 7.257 1.00 0.00 N ATOM 0 H ASN A 11 6.144 4.169 3.358 1.00 0.00 H new ATOM 0 HA ASN A 11 8.892 4.230 4.439 1.00 0.00 H new ATOM 0 HB2 ASN A 11 6.594 4.828 6.107 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.092 3.193 6.495 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.393 6.299 7.786 1.00 0.00 H new ATOM 0 HD22 ASN A 11 7.807 6.522 7.039 1.00 0.00 H new ATOM 146 N MET A 12 7.668 2.134 2.950 1.00 0.00 N ATOM 147 CA MET A 12 7.579 0.709 2.505 1.00 0.00 C ATOM 148 C MET A 12 8.067 0.581 1.057 1.00 0.00 C ATOM 149 O MET A 12 7.503 1.171 0.156 1.00 0.00 O ATOM 150 CB MET A 12 6.090 0.355 2.600 1.00 0.00 C ATOM 151 CG MET A 12 5.905 -1.154 2.405 1.00 0.00 C ATOM 152 SD MET A 12 4.904 -1.820 3.758 1.00 0.00 S ATOM 153 CE MET A 12 4.606 -3.455 3.040 1.00 0.00 C ATOM 0 H MET A 12 7.633 2.822 2.198 1.00 0.00 H new ATOM 0 HA MET A 12 8.195 0.046 3.112 1.00 0.00 H new ATOM 0 HB2 MET A 12 5.696 0.657 3.570 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.527 0.901 1.843 1.00 0.00 H new ATOM 0 HG2 MET A 12 5.420 -1.351 1.449 1.00 0.00 H new ATOM 0 HG3 MET A 12 6.875 -1.650 2.378 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.533 -3.644 2.997 1.00 0.00 H new ATOM 0 HE2 MET A 12 5.021 -3.491 2.033 1.00 0.00 H new ATOM 0 HE3 MET A 12 5.084 -4.216 3.657 1.00 0.00 H new ATOM 163 N SER A 13 9.105 -0.178 0.828 1.00 0.00 N ATOM 164 CA SER A 13 9.627 -0.332 -0.565 1.00 0.00 C ATOM 165 C SER A 13 9.068 -1.608 -1.220 1.00 0.00 C ATOM 166 O SER A 13 9.760 -2.296 -1.946 1.00 0.00 O ATOM 167 CB SER A 13 11.146 -0.423 -0.407 1.00 0.00 C ATOM 168 OG SER A 13 11.460 -1.308 0.665 1.00 0.00 O ATOM 0 H SER A 13 9.615 -0.698 1.542 1.00 0.00 H new ATOM 0 HA SER A 13 9.331 0.497 -1.208 1.00 0.00 H new ATOM 0 HB2 SER A 13 11.598 -0.781 -1.332 1.00 0.00 H new ATOM 0 HB3 SER A 13 11.562 0.565 -0.211 1.00 0.00 H new ATOM 0 HG SER A 13 12.433 -1.368 0.765 1.00 0.00 H new ATOM 174 N GLY A 14 7.823 -1.929 -0.976 1.00 0.00 N ATOM 175 CA GLY A 14 7.234 -3.153 -1.590 1.00 0.00 C ATOM 176 C GLY A 14 5.721 -2.981 -1.699 1.00 0.00 C ATOM 177 O GLY A 14 5.235 -1.921 -2.052 1.00 0.00 O ATOM 0 H GLY A 14 7.191 -1.396 -0.379 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.665 -3.323 -2.577 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.470 -4.028 -0.984 1.00 0.00 H new ATOM 181 N CYS A 15 4.975 -4.005 -1.391 1.00 0.00 N ATOM 182 CA CYS A 15 3.484 -3.904 -1.477 1.00 0.00 C ATOM 183 C CYS A 15 2.842 -4.269 -0.136 1.00 0.00 C ATOM 184 O CYS A 15 3.347 -5.092 0.602 1.00 0.00 O ATOM 185 CB CYS A 15 3.071 -4.900 -2.565 1.00 0.00 C ATOM 186 SG CYS A 15 2.501 -3.994 -4.029 1.00 0.00 S ATOM 0 H CYS A 15 5.330 -4.910 -1.083 1.00 0.00 H new ATOM 0 HA CYS A 15 3.159 -2.891 -1.713 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.914 -5.540 -2.826 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.279 -5.551 -2.195 1.00 0.00 H new ATOM 191 N GLY A 16 1.730 -3.654 0.178 1.00 0.00 N ATOM 192 CA GLY A 16 1.036 -3.945 1.469 1.00 0.00 C ATOM 193 C GLY A 16 -0.480 -3.917 1.256 1.00 0.00 C ATOM 194 O GLY A 16 -0.965 -3.785 0.143 1.00 0.00 O ATOM 0 H GLY A 16 1.270 -2.958 -0.409 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.342 -4.921 1.846 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.321 -3.209 2.221 1.00 0.00 H new ATOM 198 N VAL A 17 -1.238 -4.036 2.318 1.00 0.00 N ATOM 199 CA VAL A 17 -2.727 -4.019 2.189 1.00 0.00 C ATOM 200 C VAL A 17 -3.226 -2.573 2.041 1.00 0.00 C ATOM 201 O VAL A 17 -2.906 -1.711 2.837 1.00 0.00 O ATOM 202 CB VAL A 17 -3.263 -4.645 3.490 1.00 0.00 C ATOM 203 CG1 VAL A 17 -4.783 -4.805 3.396 1.00 0.00 C ATOM 204 CG2 VAL A 17 -2.615 -6.020 3.710 1.00 0.00 C ATOM 0 H VAL A 17 -0.889 -4.144 3.270 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.067 -4.569 1.311 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.018 -3.993 4.328 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.160 -5.248 4.318 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -5.243 -3.828 3.248 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.029 -5.453 2.555 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -2.997 -6.459 4.632 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.854 -6.673 2.871 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.534 -5.905 3.784 1.00 0.00 H new ATOM 214 N CYS A 18 -4.000 -2.309 1.021 1.00 0.00 N ATOM 215 CA CYS A 18 -4.524 -0.928 0.802 1.00 0.00 C ATOM 216 C CYS A 18 -6.056 -0.937 0.803 1.00 0.00 C ATOM 217 O CYS A 18 -6.681 -1.669 0.057 1.00 0.00 O ATOM 218 CB CYS A 18 -3.998 -0.510 -0.577 1.00 0.00 C ATOM 219 SG CYS A 18 -2.688 0.722 -0.377 1.00 0.00 S ATOM 0 H CYS A 18 -4.294 -2.995 0.326 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.205 -0.241 1.586 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.615 -1.380 -1.111 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.809 -0.099 -1.178 1.00 0.00 H new ATOM 224 N CYS A 19 -6.663 -0.127 1.626 1.00 0.00 N ATOM 225 CA CYS A 19 -8.156 -0.078 1.663 1.00 0.00 C ATOM 226 C CYS A 19 -8.648 1.361 1.444 1.00 0.00 C ATOM 227 O CYS A 19 -9.803 1.669 1.680 1.00 0.00 O ATOM 228 CB CYS A 19 -8.536 -0.574 3.062 1.00 0.00 C ATOM 229 SG CYS A 19 -8.112 -2.330 3.217 1.00 0.00 S ATOM 0 H CYS A 19 -6.192 0.503 2.275 1.00 0.00 H new ATOM 0 HA CYS A 19 -8.608 -0.687 0.880 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.010 0.006 3.820 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -9.603 -0.430 3.233 1.00 0.00 H new