USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 98 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 4 SER OG : rot 180:sc= 0.0192 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= -3.28! C(o=-3.3!,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -0.677 7.443 -1.039 1.00 0.00 N ATOM 11 CA CYS A 2 -0.875 6.549 0.079 1.00 0.00 C ATOM 12 C CYS A 2 -2.002 5.548 -0.111 1.00 0.00 C ATOM 13 O CYS A 2 -3.137 5.898 -0.441 1.00 0.00 O ATOM 14 CB CYS A 2 -1.070 7.323 1.370 1.00 0.00 C ATOM 15 SG CYS A 2 0.421 8.196 1.946 1.00 0.00 S ATOM 0 HA CYS A 2 0.041 5.962 0.139 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.871 8.049 1.229 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.398 6.634 2.148 1.00 0.00 H new ATOM 20 N CYS A 3 -1.659 4.311 0.044 1.00 0.00 N ATOM 21 CA CYS A 3 -2.614 3.250 0.049 1.00 0.00 C ATOM 22 C CYS A 3 -2.826 2.844 1.487 1.00 0.00 C ATOM 23 O CYS A 3 -1.854 2.579 2.204 1.00 0.00 O ATOM 24 CB CYS A 3 -2.094 2.026 -0.708 1.00 0.00 C ATOM 25 SG CYS A 3 -1.713 2.244 -2.481 1.00 0.00 S ATOM 0 H CYS A 3 -0.695 4.004 0.172 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.530 3.594 -0.431 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.190 1.678 -0.208 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.835 1.232 -0.616 1.00 0.00 H new ATOM 30 N SER A 4 -4.047 2.852 1.926 1.00 0.00 N ATOM 31 CA SER A 4 -4.375 2.383 3.248 1.00 0.00 C ATOM 32 C SER A 4 -4.796 0.913 3.211 1.00 0.00 C ATOM 33 O SER A 4 -5.070 0.302 4.247 1.00 0.00 O ATOM 34 CB SER A 4 -5.466 3.264 3.854 1.00 0.00 C ATOM 35 OG SER A 4 -6.513 3.498 2.913 1.00 0.00 O ATOM 0 H SER A 4 -4.846 3.182 1.384 1.00 0.00 H new ATOM 0 HA SER A 4 -3.490 2.451 3.881 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.873 2.785 4.745 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.037 4.215 4.171 1.00 0.00 H new ATOM 0 HG SER A 4 -7.201 4.063 3.323 1.00 0.00 H new ATOM 41 N ARG A 5 -4.814 0.348 2.016 1.00 0.00 N ATOM 42 CA ARG A 5 -5.327 -0.985 1.793 1.00 0.00 C ATOM 43 C ARG A 5 -4.516 -1.678 0.677 1.00 0.00 C ATOM 44 O ARG A 5 -3.699 -1.009 0.007 1.00 0.00 O ATOM 45 CB ARG A 5 -6.813 -0.863 1.397 1.00 0.00 C ATOM 46 CG ARG A 5 -7.052 -0.105 0.099 1.00 0.00 C ATOM 47 CD ARG A 5 -8.528 0.141 -0.134 1.00 0.00 C ATOM 48 NE ARG A 5 -9.106 1.014 0.900 1.00 0.00 N ATOM 49 CZ ARG A 5 -10.192 1.781 0.734 1.00 0.00 C ATOM 50 NH1 ARG A 5 -10.867 1.757 -0.414 1.00 0.00 N ATOM 51 NH2 ARG A 5 -10.605 2.555 1.725 1.00 0.00 N ATOM 0 H ARG A 5 -4.471 0.806 1.172 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.236 -1.589 2.696 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.236 -1.863 1.304 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.352 -0.363 2.201 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.523 0.848 0.130 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.640 -0.672 -0.736 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.671 0.595 -1.115 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.058 -0.811 -0.144 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.646 1.037 1.810 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.558 1.152 -1.175 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.693 2.344 -0.532 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.097 2.566 2.610 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.431 3.141 1.604 1.00 0.00 H new ATOM 65 N PRO A 6 -4.691 -3.022 0.480 1.00 0.00 N ATOM 66 CA PRO A 6 -4.032 -3.773 -0.606 1.00 0.00 C ATOM 67 C PRO A 6 -4.363 -3.173 -1.994 1.00 0.00 C ATOM 68 O PRO A 6 -5.328 -2.404 -2.126 1.00 0.00 O ATOM 69 CB PRO A 6 -4.625 -5.189 -0.470 1.00 0.00 C ATOM 70 CG PRO A 6 -5.047 -5.286 0.948 1.00 0.00 C ATOM 71 CD PRO A 6 -5.522 -3.920 1.324 1.00 0.00 C ATOM 0 HA PRO A 6 -2.945 -3.750 -0.531 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.469 -5.331 -1.145 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.887 -5.953 -0.717 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.840 -6.024 1.071 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.218 -5.601 1.582 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.585 -3.794 1.119 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -5.376 -3.722 2.386 1.00 0.00 H new ATOM 79 N PRO A 7 -3.598 -3.516 -3.050 1.00 0.00 N ATOM 80 CA PRO A 7 -2.492 -4.475 -3.003 1.00 0.00 C ATOM 81 C PRO A 7 -1.142 -3.816 -2.784 1.00 0.00 C ATOM 82 O PRO A 7 -0.090 -4.387 -3.069 1.00 0.00 O ATOM 83 CB PRO A 7 -2.569 -5.112 -4.368 1.00 0.00 C ATOM 84 CG PRO A 7 -3.105 -4.046 -5.281 1.00 0.00 C ATOM 85 CD PRO A 7 -3.780 -3.003 -4.415 1.00 0.00 C ATOM 0 HA PRO A 7 -2.579 -5.174 -2.171 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.588 -5.453 -4.697 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.223 -5.984 -4.357 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.299 -3.598 -5.863 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.813 -4.471 -5.992 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.322 -2.022 -4.539 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.835 -2.896 -4.666 1.00 0.00 H new ATOM 93 N CYS A 8 -1.189 -2.694 -2.150 1.00 0.00 N ATOM 94 CA CYS A 8 -0.003 -1.874 -1.869 1.00 0.00 C ATOM 95 C CYS A 8 0.629 -2.318 -0.535 1.00 0.00 C ATOM 96 O CYS A 8 1.348 -1.563 0.100 1.00 0.00 O ATOM 97 CB CYS A 8 -0.428 -0.402 -1.716 1.00 0.00 C ATOM 98 SG CYS A 8 -1.396 0.322 -3.095 1.00 0.00 S ATOM 0 H CYS A 8 -2.057 -2.291 -1.795 1.00 0.00 H new ATOM 0 HA CYS A 8 0.709 -1.990 -2.686 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.016 -0.311 -0.803 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.471 0.199 -1.578 1.00 0.00 H new ATOM 103 N ILE A 9 0.395 -3.573 -0.177 1.00 0.00 N ATOM 104 CA ILE A 9 0.802 -4.146 1.110 1.00 0.00 C ATOM 105 C ILE A 9 2.262 -4.568 1.174 1.00 0.00 C ATOM 106 O ILE A 9 2.800 -4.785 2.266 1.00 0.00 O ATOM 107 CB ILE A 9 -0.074 -5.341 1.512 1.00 0.00 C ATOM 108 CG1 ILE A 9 -0.212 -6.353 0.355 1.00 0.00 C ATOM 109 CG2 ILE A 9 -1.425 -4.875 2.020 1.00 0.00 C ATOM 110 CD1 ILE A 9 -1.006 -7.596 0.711 1.00 0.00 C ATOM 0 H ILE A 9 -0.091 -4.237 -0.779 1.00 0.00 H new ATOM 0 HA ILE A 9 0.665 -3.327 1.816 1.00 0.00 H new ATOM 0 HB ILE A 9 0.422 -5.862 2.331 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -0.691 -5.859 -0.491 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.784 -6.652 0.027 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.027 -5.740 2.298 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.285 -4.235 2.891 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.935 -4.315 1.236 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.057 -8.256 -0.155 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -0.518 -8.116 1.535 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.015 -7.310 1.009 1.00 0.00 H new ATOM 122 N ALA A 10 2.880 -4.722 0.039 1.00 0.00 N ATOM 123 CA ALA A 10 4.275 -5.145 -0.021 1.00 0.00 C ATOM 124 C ALA A 10 5.197 -3.967 0.326 1.00 0.00 C ATOM 125 O ALA A 10 4.733 -2.944 0.869 1.00 0.00 O ATOM 126 CB ALA A 10 4.587 -5.715 -1.400 1.00 0.00 C ATOM 0 H ALA A 10 2.448 -4.563 -0.871 1.00 0.00 H new ATOM 0 HA ALA A 10 4.449 -5.932 0.713 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.630 -6.028 -1.437 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.943 -6.573 -1.593 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.411 -4.951 -2.158 1.00 0.00 H new ATOM 132 N ASN A 11 6.493 -4.106 0.068 1.00 0.00 N ATOM 133 CA ASN A 11 7.438 -3.028 0.339 1.00 0.00 C ATOM 134 C ASN A 11 7.215 -1.883 -0.606 1.00 0.00 C ATOM 135 O ASN A 11 7.725 -1.855 -1.727 1.00 0.00 O ATOM 136 CB ASN A 11 8.909 -3.477 0.332 1.00 0.00 C ATOM 137 CG ASN A 11 9.268 -4.368 1.507 1.00 0.00 C ATOM 138 OD1 ASN A 11 9.201 -5.593 1.423 1.00 0.00 O ATOM 139 ND2 ASN A 11 9.607 -3.770 2.623 1.00 0.00 N ATOM 0 H ASN A 11 6.911 -4.949 -0.326 1.00 0.00 H new ATOM 0 HA ASN A 11 7.239 -2.695 1.358 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.115 -4.010 -0.596 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.551 -2.596 0.343 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.824 -4.323 3.452 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.654 -2.752 2.662 1.00 0.00 H new ATOM 146 N ASN A 12 6.389 -0.995 -0.177 1.00 0.00 N ATOM 147 CA ASN A 12 5.983 0.153 -0.933 1.00 0.00 C ATOM 148 C ASN A 12 5.990 1.374 -0.034 1.00 0.00 C ATOM 149 O ASN A 12 5.343 1.363 1.012 1.00 0.00 O ATOM 150 CB ASN A 12 4.563 -0.092 -1.475 1.00 0.00 C ATOM 151 CG ASN A 12 3.962 1.096 -2.199 1.00 0.00 C ATOM 152 OD1 ASN A 12 4.660 1.911 -2.784 1.00 0.00 O ATOM 153 ND2 ASN A 12 2.664 1.201 -2.154 1.00 0.00 N ATOM 0 H ASN A 12 5.957 -1.044 0.746 1.00 0.00 H new ATOM 0 HA ASN A 12 6.669 0.320 -1.764 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.587 -0.944 -2.155 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.911 -0.365 -0.645 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.199 1.982 -2.617 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.113 0.502 -1.656 1.00 0.00 H new ATOM 160 N PRO A 13 6.716 2.446 -0.410 1.00 0.00 N ATOM 161 CA PRO A 13 6.755 3.690 0.370 1.00 0.00 C ATOM 162 C PRO A 13 5.402 4.411 0.373 1.00 0.00 C ATOM 163 O PRO A 13 5.147 5.278 1.203 1.00 0.00 O ATOM 164 CB PRO A 13 7.815 4.548 -0.340 1.00 0.00 C ATOM 165 CG PRO A 13 8.555 3.610 -1.234 1.00 0.00 C ATOM 166 CD PRO A 13 7.585 2.527 -1.602 1.00 0.00 C ATOM 0 HA PRO A 13 6.987 3.498 1.418 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.351 5.351 -0.912 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.487 5.016 0.379 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.918 4.125 -2.123 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.427 3.196 -0.727 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.019 2.779 -2.499 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.090 1.581 -1.799 1.00 0.00 H new ATOM 174 N ASP A 14 4.535 4.039 -0.551 1.00 0.00 N ATOM 175 CA ASP A 14 3.201 4.625 -0.633 1.00 0.00 C ATOM 176 C ASP A 14 2.231 3.919 0.295 1.00 0.00 C ATOM 177 O ASP A 14 1.063 4.274 0.368 1.00 0.00 O ATOM 178 CB ASP A 14 2.648 4.655 -2.064 1.00 0.00 C ATOM 179 CG ASP A 14 3.376 5.607 -2.981 1.00 0.00 C ATOM 180 OD1 ASP A 14 4.261 5.161 -3.740 1.00 0.00 O ATOM 181 OD2 ASP A 14 3.063 6.831 -2.984 1.00 0.00 O ATOM 0 H ASP A 14 4.728 3.331 -1.260 1.00 0.00 H new ATOM 0 HA ASP A 14 3.306 5.661 -0.310 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.700 3.651 -2.484 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.595 4.933 -2.030 1.00 0.00 H new ATOM 186 N LEU A 15 2.683 2.886 0.966 1.00 0.00 N ATOM 187 CA LEU A 15 1.848 2.237 1.948 1.00 0.00 C ATOM 188 C LEU A 15 1.889 3.074 3.213 1.00 0.00 C ATOM 189 O LEU A 15 2.910 3.111 3.913 1.00 0.00 O ATOM 190 CB LEU A 15 2.316 0.801 2.228 1.00 0.00 C ATOM 191 CG LEU A 15 1.505 0.010 3.272 1.00 0.00 C ATOM 192 CD1 LEU A 15 0.052 -0.159 2.837 1.00 0.00 C ATOM 193 CD2 LEU A 15 2.143 -1.343 3.527 1.00 0.00 C ATOM 0 H LEU A 15 3.612 2.481 0.852 1.00 0.00 H new ATOM 0 HA LEU A 15 0.828 2.163 1.572 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.299 0.247 1.290 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.354 0.838 2.558 1.00 0.00 H new ATOM 0 HG LEU A 15 1.511 0.581 4.200 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.492 -0.721 3.596 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.407 0.822 2.713 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.016 -0.698 1.890 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.557 -1.888 4.267 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.173 -1.912 2.598 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.158 -1.202 3.900 1.00 0.00 H new ATOM 205 N CYS A 16 0.826 3.774 3.475 1.00 0.00 N ATOM 206 CA CYS A 16 0.767 4.655 4.609 1.00 0.00 C ATOM 207 C CYS A 16 -0.284 4.147 5.583 1.00 0.00 C ATOM 208 O CYS A 16 -1.475 4.541 5.481 1.00 0.00 O ATOM 209 CB CYS A 16 0.444 6.078 4.158 1.00 0.00 C ATOM 210 SG CYS A 16 1.519 6.717 2.815 1.00 0.00 S ATOM 211 OXT CYS A 16 0.056 3.297 6.431 1.00 0.00 O ATOM 0 H CYS A 16 -0.024 3.753 2.912 1.00 0.00 H new ATOM 0 HA CYS A 16 1.736 4.672 5.108 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.593 6.112 3.823 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.524 6.744 5.017 1.00 0.00 H new