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= -0.283 K(o=-0.28,f=-2.9!) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 MET CE :methyl 151:sc= -0.0476 (180deg=-0.21) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -11.013 -4.750 0.095 1.00 0.00 N ATOM 11 CA CYS A 2 -9.676 -4.078 0.196 1.00 0.00 C ATOM 12 C CYS A 2 -8.816 -4.467 -1.017 1.00 0.00 C ATOM 13 O CYS A 2 -9.081 -5.459 -1.679 1.00 0.00 O ATOM 14 CB CYS A 2 -9.055 -4.604 1.496 1.00 0.00 C ATOM 15 SG CYS A 2 -8.157 -3.267 2.325 1.00 0.00 S ATOM 0 HA CYS A 2 -9.752 -2.991 0.205 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -9.834 -4.993 2.151 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.378 -5.430 1.279 1.00 0.00 H new ATOM 20 N ARG A 3 -7.799 -3.705 -1.316 1.00 0.00 N ATOM 21 CA ARG A 3 -6.935 -4.037 -2.489 1.00 0.00 C ATOM 22 C ARG A 3 -5.458 -3.948 -2.103 1.00 0.00 C ATOM 23 O ARG A 3 -5.089 -3.245 -1.177 1.00 0.00 O ATOM 24 CB ARG A 3 -7.276 -2.980 -3.546 1.00 0.00 C ATOM 25 CG ARG A 3 -7.367 -3.631 -4.932 1.00 0.00 C ATOM 26 CD ARG A 3 -8.787 -3.462 -5.491 1.00 0.00 C ATOM 27 NE ARG A 3 -8.972 -1.988 -5.670 1.00 0.00 N ATOM 28 CZ ARG A 3 -8.646 -1.397 -6.792 1.00 0.00 C ATOM 29 NH1 ARG A 3 -8.108 -2.069 -7.776 1.00 0.00 N ATOM 30 NH2 ARG A 3 -8.851 -0.119 -6.917 1.00 0.00 N ATOM 0 H ARG A 3 -7.528 -2.868 -0.801 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.108 -5.050 -2.853 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.222 -2.499 -3.299 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -6.514 -2.200 -3.551 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.643 -3.174 -5.607 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.116 -4.690 -4.864 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.902 -3.990 -6.438 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -9.530 -3.871 -4.806 1.00 0.00 H new ATOM 0 HE ARG A 3 -9.358 -1.434 -4.905 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -7.936 -3.069 -7.676 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -7.860 -1.593 -8.643 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -9.261 0.410 -6.147 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -8.602 0.355 -7.785 1.00 0.00 H new ATOM 44 N PHE A 4 -4.609 -4.642 -2.808 1.00 0.00 N ATOM 45 CA PHE A 4 -3.149 -4.596 -2.491 1.00 0.00 C ATOM 46 C PHE A 4 -2.511 -3.391 -3.192 1.00 0.00 C ATOM 47 O PHE A 4 -2.881 -3.043 -4.303 1.00 0.00 O ATOM 48 CB PHE A 4 -2.575 -5.905 -3.045 1.00 0.00 C ATOM 49 CG PHE A 4 -1.467 -6.411 -2.147 1.00 0.00 C ATOM 50 CD1 PHE A 4 -1.692 -6.578 -0.775 1.00 0.00 C ATOM 51 CD2 PHE A 4 -0.215 -6.720 -2.691 1.00 0.00 C ATOM 52 CE1 PHE A 4 -0.667 -7.053 0.050 1.00 0.00 C ATOM 53 CE2 PHE A 4 0.810 -7.197 -1.865 1.00 0.00 C ATOM 54 CZ PHE A 4 0.585 -7.362 -0.494 1.00 0.00 C ATOM 0 H PHE A 4 -4.862 -5.242 -3.593 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.956 -4.494 -1.423 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.364 -6.654 -3.119 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -2.192 -5.745 -4.053 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -2.657 -6.340 -0.354 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.039 -6.590 -3.749 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.842 -7.181 1.108 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.775 -7.438 -2.286 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.376 -7.727 0.144 1.00 0.00 H new ATOM 64 N CYS A 5 -1.573 -2.740 -2.554 1.00 0.00 N ATOM 65 CA CYS A 5 -0.928 -1.549 -3.192 1.00 0.00 C ATOM 66 C CYS A 5 0.562 -1.473 -2.830 1.00 0.00 C ATOM 67 O CYS A 5 0.980 -1.924 -1.779 1.00 0.00 O ATOM 68 CB CYS A 5 -1.678 -0.337 -2.631 1.00 0.00 C ATOM 69 SG CYS A 5 -1.404 -0.229 -0.840 1.00 0.00 S ATOM 0 H CYS A 5 -1.226 -2.978 -1.625 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.981 -1.597 -4.280 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.332 0.575 -3.118 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.744 -0.426 -2.842 1.00 0.00 H new ATOM 74 N CYS A 6 1.368 -0.899 -3.689 1.00 0.00 N ATOM 75 CA CYS A 6 2.831 -0.785 -3.395 1.00 0.00 C ATOM 76 C CYS A 6 3.238 0.692 -3.312 1.00 0.00 C ATOM 77 O CYS A 6 4.180 1.123 -3.953 1.00 0.00 O ATOM 78 CB CYS A 6 3.543 -1.481 -4.563 1.00 0.00 C ATOM 79 SG CYS A 6 2.732 -3.064 -4.917 1.00 0.00 S ATOM 0 H CYS A 6 1.076 -0.504 -4.583 1.00 0.00 H new ATOM 0 HA CYS A 6 3.093 -1.242 -2.441 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.520 -0.844 -5.447 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.592 -1.646 -4.316 1.00 0.00 H new ATOM 84 N ASN A 7 2.531 1.469 -2.526 1.00 0.00 N ATOM 85 CA ASN A 7 2.867 2.925 -2.391 1.00 0.00 C ATOM 86 C ASN A 7 1.912 3.601 -1.396 1.00 0.00 C ATOM 87 O ASN A 7 1.268 4.583 -1.715 1.00 0.00 O ATOM 88 CB ASN A 7 2.683 3.522 -3.794 1.00 0.00 C ATOM 89 CG ASN A 7 3.746 4.596 -4.036 1.00 0.00 C ATOM 90 OD1 ASN A 7 4.757 4.637 -3.363 1.00 0.00 O ATOM 91 ND2 ASN A 7 3.562 5.474 -4.976 1.00 0.00 N ATOM 0 H ASN A 7 1.734 1.158 -1.971 1.00 0.00 H new ATOM 0 HA ASN A 7 3.880 3.074 -2.018 1.00 0.00 H new ATOM 0 HB2 ASN A 7 2.764 2.739 -4.548 1.00 0.00 H new ATOM 0 HB3 ASN A 7 1.687 3.954 -3.889 1.00 0.00 H new ATOM 0 HD21 ASN A 7 4.265 6.194 -5.146 1.00 0.00 H new ATOM 0 HD22 ASN A 7 2.715 5.444 -5.544 1.00 0.00 H new ATOM 98 N CYS A 8 1.811 3.085 -0.198 1.00 0.00 N ATOM 99 CA CYS A 8 0.887 3.705 0.808 1.00 0.00 C ATOM 100 C CYS A 8 1.593 4.772 1.621 1.00 0.00 C ATOM 101 O CYS A 8 1.012 5.778 1.978 1.00 0.00 O ATOM 102 CB CYS A 8 0.472 2.574 1.773 1.00 0.00 C ATOM 103 SG CYS A 8 1.703 2.398 3.123 1.00 0.00 S ATOM 0 H CYS A 8 2.324 2.266 0.129 1.00 0.00 H new ATOM 0 HA CYS A 8 0.041 4.165 0.297 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.510 2.789 2.194 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.386 1.635 1.227 1.00 0.00 H new ATOM 108 N CYS A 9 2.813 4.509 1.996 1.00 0.00 N ATOM 109 CA CYS A 9 3.525 5.444 2.888 1.00 0.00 C ATOM 110 C CYS A 9 5.035 5.389 2.618 1.00 0.00 C ATOM 111 O CYS A 9 5.559 4.337 2.303 1.00 0.00 O ATOM 112 CB CYS A 9 3.189 4.882 4.285 1.00 0.00 C ATOM 113 SG CYS A 9 1.536 4.076 4.278 1.00 0.00 S ATOM 0 H CYS A 9 3.343 3.683 1.719 1.00 0.00 H new ATOM 0 HA CYS A 9 3.239 6.488 2.762 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.950 4.161 4.586 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.204 5.687 5.020 1.00 0.00 H new ATOM 118 N PRO A 10 5.687 6.525 2.750 1.00 0.00 N ATOM 119 CA PRO A 10 7.156 6.596 2.513 1.00 0.00 C ATOM 120 C PRO A 10 7.933 5.896 3.642 1.00 0.00 C ATOM 121 O PRO A 10 8.687 6.513 4.372 1.00 0.00 O ATOM 122 CB PRO A 10 7.443 8.099 2.489 1.00 0.00 C ATOM 123 CG PRO A 10 6.340 8.719 3.287 1.00 0.00 C ATOM 124 CD PRO A 10 5.128 7.834 3.132 1.00 0.00 C ATOM 0 HA PRO A 10 7.463 6.094 1.595 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.417 8.321 2.924 1.00 0.00 H new ATOM 0 HB3 PRO A 10 7.455 8.482 1.469 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.624 8.803 4.336 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.128 9.728 2.932 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.560 7.770 4.060 1.00 0.00 H new ATOM 0 HD3 PRO A 10 4.450 8.216 2.369 1.00 0.00 H new ATOM 132 N ASN A 11 7.755 4.609 3.787 1.00 0.00 N ATOM 133 CA ASN A 11 8.481 3.860 4.863 1.00 0.00 C ATOM 134 C ASN A 11 8.908 2.476 4.356 1.00 0.00 C ATOM 135 O ASN A 11 9.993 2.019 4.635 1.00 0.00 O ATOM 136 CB ASN A 11 7.477 3.728 6.015 1.00 0.00 C ATOM 137 CG ASN A 11 7.816 4.746 7.106 1.00 0.00 C ATOM 138 OD1 ASN A 11 8.790 4.595 7.814 1.00 0.00 O ATOM 139 ND2 ASN A 11 7.051 5.787 7.278 1.00 0.00 N ATOM 0 H ASN A 11 7.138 4.041 3.207 1.00 0.00 H new ATOM 0 HA ASN A 11 9.389 4.375 5.177 1.00 0.00 H new ATOM 0 HB2 ASN A 11 6.464 3.895 5.649 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.506 2.718 6.423 1.00 0.00 H new ATOM 0 HD21 ASN A 11 7.273 6.468 8.004 1.00 0.00 H new ATOM 0 HD22 ASN A 11 6.231 5.920 6.687 1.00 0.00 H new ATOM 146 N MET A 12 8.062 1.807 3.607 1.00 0.00 N ATOM 147 CA MET A 12 8.429 0.465 3.079 1.00 0.00 C ATOM 148 C MET A 12 8.734 0.554 1.578 1.00 0.00 C ATOM 149 O MET A 12 8.569 1.592 0.960 1.00 0.00 O ATOM 150 CB MET A 12 7.199 -0.422 3.341 1.00 0.00 C ATOM 151 CG MET A 12 6.051 -0.021 2.408 1.00 0.00 C ATOM 152 SD MET A 12 4.540 -0.867 2.911 1.00 0.00 S ATOM 153 CE MET A 12 4.836 -2.425 2.035 1.00 0.00 C ATOM 0 H MET A 12 7.134 2.138 3.342 1.00 0.00 H new ATOM 0 HA MET A 12 9.322 0.061 3.557 1.00 0.00 H new ATOM 0 HB2 MET A 12 7.456 -1.469 3.184 1.00 0.00 H new ATOM 0 HB3 MET A 12 6.885 -0.323 4.380 1.00 0.00 H new ATOM 0 HG2 MET A 12 5.903 1.058 2.440 1.00 0.00 H new ATOM 0 HG3 MET A 12 6.299 -0.279 1.378 1.00 0.00 H new ATOM 0 HE1 MET A 12 4.351 -3.241 2.570 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.427 -2.359 1.027 1.00 0.00 H new ATOM 0 HE3 MET A 12 5.908 -2.614 1.980 1.00 0.00 H new ATOM 163 N SER A 13 9.178 -0.521 1.002 1.00 0.00 N ATOM 164 CA SER A 13 9.508 -0.525 -0.460 1.00 0.00 C ATOM 165 C SER A 13 8.882 -1.748 -1.152 1.00 0.00 C ATOM 166 O SER A 13 9.396 -2.240 -2.138 1.00 0.00 O ATOM 167 CB SER A 13 11.039 -0.598 -0.527 1.00 0.00 C ATOM 168 OG SER A 13 11.552 -1.146 0.687 1.00 0.00 O ATOM 0 H SER A 13 9.331 -1.410 1.479 1.00 0.00 H new ATOM 0 HA SER A 13 9.118 0.358 -0.967 1.00 0.00 H new ATOM 0 HB2 SER A 13 11.346 -1.214 -1.373 1.00 0.00 H new ATOM 0 HB3 SER A 13 11.453 0.397 -0.691 1.00 0.00 H new ATOM 0 HG SER A 13 12.530 -1.192 0.638 1.00 0.00 H new ATOM 174 N GLY A 14 7.775 -2.240 -0.647 1.00 0.00 N ATOM 175 CA GLY A 14 7.125 -3.428 -1.279 1.00 0.00 C ATOM 176 C GLY A 14 5.638 -3.149 -1.495 1.00 0.00 C ATOM 177 O GLY A 14 5.256 -2.091 -1.961 1.00 0.00 O ATOM 0 H GLY A 14 7.296 -1.870 0.174 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.605 -3.653 -2.232 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.252 -4.305 -0.644 1.00 0.00 H new ATOM 181 N CYS A 15 4.796 -4.088 -1.158 1.00 0.00 N ATOM 182 CA CYS A 15 3.327 -3.886 -1.343 1.00 0.00 C ATOM 183 C CYS A 15 2.582 -4.239 -0.054 1.00 0.00 C ATOM 184 O CYS A 15 2.978 -5.128 0.674 1.00 0.00 O ATOM 185 CB CYS A 15 2.928 -4.844 -2.468 1.00 0.00 C ATOM 186 SG CYS A 15 3.865 -4.441 -3.966 1.00 0.00 S ATOM 0 H CYS A 15 5.061 -4.989 -0.761 1.00 0.00 H new ATOM 0 HA CYS A 15 3.081 -2.852 -1.584 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.124 -5.874 -2.170 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.858 -4.767 -2.663 1.00 0.00 H new ATOM 191 N GLY A 16 1.510 -3.546 0.229 1.00 0.00 N ATOM 192 CA GLY A 16 0.734 -3.833 1.470 1.00 0.00 C ATOM 193 C GLY A 16 -0.765 -3.772 1.167 1.00 0.00 C ATOM 194 O GLY A 16 -1.176 -3.559 0.040 1.00 0.00 O ATOM 0 H GLY A 16 1.138 -2.792 -0.348 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.997 -4.818 1.855 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.988 -3.110 2.245 1.00 0.00 H new ATOM 198 N VAL A 17 -1.585 -3.962 2.169 1.00 0.00 N ATOM 199 CA VAL A 17 -3.061 -3.916 1.953 1.00 0.00 C ATOM 200 C VAL A 17 -3.534 -2.456 1.918 1.00 0.00 C ATOM 201 O VAL A 17 -3.103 -1.635 2.708 1.00 0.00 O ATOM 202 CB VAL A 17 -3.667 -4.664 3.152 1.00 0.00 C ATOM 203 CG1 VAL A 17 -5.195 -4.708 3.020 1.00 0.00 C ATOM 204 CG2 VAL A 17 -3.122 -6.097 3.200 1.00 0.00 C ATOM 0 H VAL A 17 -1.294 -4.147 3.129 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.361 -4.370 1.009 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.396 -4.141 4.069 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.619 -5.239 3.872 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -5.587 -3.691 2.994 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.466 -5.225 2.099 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.555 -6.622 4.051 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.386 -6.618 2.280 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.037 -6.070 3.303 1.00 0.00 H new ATOM 214 N CYS A 18 -4.415 -2.134 1.010 1.00 0.00 N ATOM 215 CA CYS A 18 -4.932 -0.735 0.908 1.00 0.00 C ATOM 216 C CYS A 18 -6.465 -0.755 0.902 1.00 0.00 C ATOM 217 O CYS A 18 -7.081 -1.357 0.039 1.00 0.00 O ATOM 218 CB CYS A 18 -4.405 -0.212 -0.431 1.00 0.00 C ATOM 219 SG CYS A 18 -2.966 0.852 -0.151 1.00 0.00 S ATOM 0 H CYS A 18 -4.803 -2.785 0.327 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.613 -0.110 1.742 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.131 -1.047 -1.076 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.186 0.346 -0.947 1.00 0.00 H new ATOM 224 N CYS A 19 -7.090 -0.105 1.851 1.00 0.00 N ATOM 225 CA CYS A 19 -8.587 -0.087 1.886 1.00 0.00 C ATOM 226 C CYS A 19 -9.114 1.322 1.566 1.00 0.00 C ATOM 227 O CYS A 19 -10.247 1.644 1.858 1.00 0.00 O ATOM 228 CB CYS A 19 -8.969 -0.510 3.311 1.00 0.00 C ATOM 229 SG CYS A 19 -9.596 -2.215 3.284 1.00 0.00 S ATOM 0 H CYS A 19 -6.632 0.413 2.601 1.00 0.00 H new ATOM 0 HA CYS A 19 -9.022 -0.756 1.144 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.102 -0.440 3.968 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -9.728 0.162 3.711 1.00 0.00 H new