USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=4 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 : X 3 CYS SG : rot 180:sc= 0 USER MOD Single : X 4 SER OG : rot 180:sc= 0 USER MOD Single : X 9 ASN : amide:sc= 0.674 K(o=0.67,f=-5.5!) USER MOD Single : X 10 TYR OH : rot 180:sc= 0 USER MOD Single : X 12 HIS : no HE2:sc= 0.326 K(o=0.33,f=-6!) USER MOD ----------------------------------------------------------------- ATOM 26 N CYS X 3 2.474 -0.666 -1.992 1.00 0.00 N ATOM 27 CA CYS X 3 2.303 0.209 -0.824 1.00 0.00 C ATOM 28 C CYS X 3 2.885 1.606 -1.071 1.00 0.00 C ATOM 29 O CYS X 3 3.205 2.332 -0.131 1.00 0.00 O ATOM 30 CB CYS X 3 2.983 -0.403 0.407 1.00 0.00 C ATOM 31 SG CYS X 3 2.451 -2.099 0.811 1.00 0.00 S ATOM 0 HA CYS X 3 1.231 0.304 -0.649 1.00 0.00 H new ATOM 0 HB2 CYS X 3 4.061 -0.404 0.246 1.00 0.00 H new ATOM 0 HB3 CYS X 3 2.790 0.238 1.267 1.00 0.00 H new ATOM 0 HG CYS X 3 3.090 -2.515 1.864 1.00 0.00 H new ATOM 36 N SER X 4 3.018 1.977 -2.335 1.00 0.00 N ATOM 37 CA SER X 4 3.556 3.272 -2.706 1.00 0.00 C ATOM 38 C SER X 4 2.499 4.363 -2.560 1.00 0.00 C ATOM 39 O SER X 4 2.787 5.463 -2.089 1.00 0.00 O ATOM 40 CB SER X 4 4.058 3.218 -4.149 1.00 0.00 C ATOM 41 OG SER X 4 4.813 2.037 -4.374 1.00 0.00 O ATOM 0 H SER X 4 2.757 1.390 -3.128 1.00 0.00 H new ATOM 0 HA SER X 4 4.384 3.512 -2.039 1.00 0.00 H new ATOM 0 HB2 SER X 4 3.212 3.251 -4.835 1.00 0.00 H new ATOM 0 HB3 SER X 4 4.672 4.094 -4.359 1.00 0.00 H new ATOM 0 HG SER X 4 5.124 2.020 -5.303 1.00 0.00 H new ATOM 47 N ASP X 5 1.279 4.050 -2.975 1.00 0.00 N ATOM 48 CA ASP X 5 0.179 5.004 -2.901 1.00 0.00 C ATOM 49 C ASP X 5 -0.413 5.055 -1.496 1.00 0.00 C ATOM 50 O ASP X 5 -0.780 4.023 -0.930 1.00 0.00 O ATOM 51 CB ASP X 5 -0.910 4.635 -3.906 1.00 0.00 C ATOM 52 CG ASP X 5 -2.047 5.633 -3.904 1.00 0.00 C ATOM 53 OD1 ASP X 5 -1.852 6.769 -4.378 1.00 0.00 O ATOM 54 OD2 ASP X 5 -3.134 5.294 -3.407 1.00 0.00 O ATOM 0 H ASP X 5 1.025 3.143 -3.367 1.00 0.00 H new ATOM 0 HA ASP X 5 0.575 5.990 -3.144 1.00 0.00 H new ATOM 0 HB2 ASP X 5 -0.478 4.581 -4.905 1.00 0.00 H new ATOM 0 HB3 ASP X 5 -1.298 3.644 -3.672 1.00 0.00 H new ATOM 59 N PRO X 6 -0.518 6.261 -0.915 1.00 0.00 N ATOM 60 CA PRO X 6 -1.068 6.457 0.431 1.00 0.00 C ATOM 61 C PRO X 6 -2.520 5.996 0.542 1.00 0.00 C ATOM 62 O PRO X 6 -2.930 5.443 1.564 1.00 0.00 O ATOM 63 CB PRO X 6 -0.976 7.973 0.649 1.00 0.00 C ATOM 64 CG PRO X 6 0.027 8.448 -0.346 1.00 0.00 C ATOM 65 CD PRO X 6 -0.101 7.532 -1.527 1.00 0.00 C ATOM 0 HA PRO X 6 -0.523 5.873 1.173 1.00 0.00 H new ATOM 0 HB2 PRO X 6 -1.942 8.453 0.495 1.00 0.00 H new ATOM 0 HB3 PRO X 6 -0.663 8.207 1.667 1.00 0.00 H new ATOM 0 HG2 PRO X 6 -0.165 9.482 -0.631 1.00 0.00 H new ATOM 0 HG3 PRO X 6 1.035 8.413 0.068 1.00 0.00 H new ATOM 0 HD2 PRO X 6 -0.838 7.896 -2.243 1.00 0.00 H new ATOM 0 HD3 PRO X 6 0.842 7.431 -2.064 1.00 0.00 H new ATOM 73 N ARG X 7 -3.289 6.220 -0.517 1.00 0.00 N ATOM 74 CA ARG X 7 -4.691 5.824 -0.544 1.00 0.00 C ATOM 75 C ARG X 7 -4.814 4.311 -0.513 1.00 0.00 C ATOM 76 O ARG X 7 -5.566 3.763 0.286 1.00 0.00 O ATOM 77 CB ARG X 7 -5.377 6.372 -1.794 1.00 0.00 C ATOM 78 CG ARG X 7 -5.347 7.884 -1.892 1.00 0.00 C ATOM 79 CD ARG X 7 -5.595 8.349 -3.316 1.00 0.00 C ATOM 80 NE ARG X 7 -4.530 7.914 -4.219 1.00 0.00 N ATOM 81 CZ ARG X 7 -4.477 8.201 -5.516 1.00 0.00 C ATOM 82 NH1 ARG X 7 -5.455 8.891 -6.096 1.00 0.00 N ATOM 83 NH2 ARG X 7 -3.439 7.791 -6.231 1.00 0.00 N ATOM 0 H ARG X 7 -2.964 6.675 -1.370 1.00 0.00 H new ATOM 0 HA ARG X 7 -5.180 6.238 0.338 1.00 0.00 H new ATOM 0 HB2 ARG X 7 -4.896 5.950 -2.676 1.00 0.00 H new ATOM 0 HB3 ARG X 7 -6.414 6.036 -1.805 1.00 0.00 H new ATOM 0 HG2 ARG X 7 -6.103 8.309 -1.232 1.00 0.00 H new ATOM 0 HG3 ARG X 7 -4.381 8.254 -1.549 1.00 0.00 H new ATOM 0 HD2 ARG X 7 -6.551 7.958 -3.665 1.00 0.00 H new ATOM 0 HD3 ARG X 7 -5.668 9.436 -3.336 1.00 0.00 H new ATOM 0 HE ARG X 7 -3.775 7.351 -3.826 1.00 0.00 H new ATOM 0 HH11 ARG X 7 -6.254 9.205 -5.545 1.00 0.00 H new ATOM 0 HH12 ARG X 7 -5.406 9.107 -7.092 1.00 0.00 H new ATOM 0 HH21 ARG X 7 -2.690 7.260 -5.785 1.00 0.00 H new ATOM 0 HH22 ARG X 7 -3.389 8.006 -7.227 1.00 0.00 H new ATOM 97 N PHE X 8 -4.062 3.650 -1.387 1.00 0.00 N ATOM 98 CA PHE X 8 -4.069 2.192 -1.478 1.00 0.00 C ATOM 99 C PHE X 8 -3.737 1.556 -0.130 1.00 0.00 C ATOM 100 O PHE X 8 -4.335 0.551 0.252 1.00 0.00 O ATOM 101 CB PHE X 8 -3.069 1.711 -2.534 1.00 0.00 C ATOM 102 CG PHE X 8 -3.134 0.231 -2.799 1.00 0.00 C ATOM 103 CD1 PHE X 8 -4.332 -0.367 -3.159 1.00 0.00 C ATOM 104 CD2 PHE X 8 -2.002 -0.563 -2.685 1.00 0.00 C ATOM 105 CE1 PHE X 8 -4.399 -1.726 -3.401 1.00 0.00 C ATOM 106 CE2 PHE X 8 -2.065 -1.921 -2.926 1.00 0.00 C ATOM 107 CZ PHE X 8 -3.264 -2.504 -3.285 1.00 0.00 C ATOM 0 H PHE X 8 -3.434 4.105 -2.049 1.00 0.00 H new ATOM 0 HA PHE X 8 -5.073 1.885 -1.771 1.00 0.00 H new ATOM 0 HB2 PHE X 8 -3.252 2.246 -3.466 1.00 0.00 H new ATOM 0 HB3 PHE X 8 -2.061 1.969 -2.211 1.00 0.00 H new ATOM 0 HD1 PHE X 8 -5.223 0.236 -3.251 1.00 0.00 H new ATOM 0 HD2 PHE X 8 -1.061 -0.114 -2.405 1.00 0.00 H new ATOM 0 HE1 PHE X 8 -5.339 -2.179 -3.681 1.00 0.00 H new ATOM 0 HE2 PHE X 8 -1.176 -2.527 -2.834 1.00 0.00 H new ATOM 0 HZ PHE X 8 -3.314 -3.566 -3.475 1.00 0.00 H new ATOM 117 N ASN X 9 -2.785 2.150 0.583 1.00 0.00 N ATOM 118 CA ASN X 9 -2.377 1.642 1.891 1.00 0.00 C ATOM 119 C ASN X 9 -3.537 1.672 2.879 1.00 0.00 C ATOM 120 O ASN X 9 -3.713 0.749 3.670 1.00 0.00 O ATOM 121 CB ASN X 9 -1.202 2.451 2.454 1.00 0.00 C ATOM 122 CG ASN X 9 0.116 2.101 1.795 1.00 0.00 C ATOM 123 OD1 ASN X 9 0.491 0.937 1.720 1.00 0.00 O ATOM 124 ND2 ASN X 9 0.836 3.109 1.326 1.00 0.00 N ATOM 0 H ASN X 9 -2.281 2.983 0.278 1.00 0.00 H new ATOM 0 HA ASN X 9 -2.060 0.608 1.752 1.00 0.00 H new ATOM 0 HB2 ASN X 9 -1.400 3.514 2.319 1.00 0.00 H new ATOM 0 HB3 ASN X 9 -1.125 2.275 3.527 1.00 0.00 H new ATOM 0 HD21 ASN X 9 1.737 2.929 0.883 1.00 0.00 H new ATOM 0 HD22 ASN X 9 0.489 4.065 1.407 1.00 0.00 H new ATOM 131 N TYR X 10 -4.321 2.739 2.829 1.00 0.00 N ATOM 132 CA TYR X 10 -5.463 2.892 3.721 1.00 0.00 C ATOM 133 C TYR X 10 -6.654 2.066 3.238 1.00 0.00 C ATOM 134 O TYR X 10 -7.369 1.464 4.037 1.00 0.00 O ATOM 135 CB TYR X 10 -5.855 4.370 3.818 1.00 0.00 C ATOM 136 CG TYR X 10 -7.010 4.636 4.760 1.00 0.00 C ATOM 137 CD1 TYR X 10 -6.990 4.163 6.066 1.00 0.00 C ATOM 138 CD2 TYR X 10 -8.117 5.362 4.340 1.00 0.00 C ATOM 139 CE1 TYR X 10 -8.043 4.404 6.927 1.00 0.00 C ATOM 140 CE2 TYR X 10 -9.174 5.608 5.197 1.00 0.00 C ATOM 141 CZ TYR X 10 -9.132 5.127 6.488 1.00 0.00 C ATOM 142 OH TYR X 10 -10.183 5.370 7.342 1.00 0.00 O ATOM 0 H TYR X 10 -4.187 3.514 2.179 1.00 0.00 H new ATOM 0 HA TYR X 10 -5.176 2.528 4.708 1.00 0.00 H new ATOM 0 HB2 TYR X 10 -4.990 4.945 4.148 1.00 0.00 H new ATOM 0 HB3 TYR X 10 -6.118 4.732 2.824 1.00 0.00 H new ATOM 0 HD1 TYR X 10 -6.138 3.598 6.414 1.00 0.00 H new ATOM 0 HD2 TYR X 10 -8.153 5.740 3.329 1.00 0.00 H new ATOM 0 HE1 TYR X 10 -8.013 4.028 7.939 1.00 0.00 H new ATOM 0 HE2 TYR X 10 -10.028 6.174 4.856 1.00 0.00 H new ATOM 0 HH TYR X 10 -10.868 5.894 6.877 1.00 0.00 H new ATOM 152 N ASP X 11 -6.866 2.068 1.928 1.00 0.00 N ATOM 153 CA ASP X 11 -7.977 1.346 1.310 1.00 0.00 C ATOM 154 C ASP X 11 -7.809 -0.163 1.460 1.00 0.00 C ATOM 155 O ASP X 11 -8.764 -0.877 1.763 1.00 0.00 O ATOM 156 CB ASP X 11 -8.077 1.726 -0.173 1.00 0.00 C ATOM 157 CG ASP X 11 -9.355 1.239 -0.839 1.00 0.00 C ATOM 158 OD1 ASP X 11 -9.512 0.016 -1.028 1.00 0.00 O ATOM 159 OD2 ASP X 11 -10.198 2.087 -1.189 1.00 0.00 O ATOM 0 H ASP X 11 -6.276 2.568 1.263 1.00 0.00 H new ATOM 0 HA ASP X 11 -8.898 1.629 1.820 1.00 0.00 H new ATOM 0 HB2 ASP X 11 -8.018 2.810 -0.267 1.00 0.00 H new ATOM 0 HB3 ASP X 11 -7.220 1.313 -0.704 1.00 0.00 H new ATOM 164 N HIS X 12 -6.592 -0.649 1.246 1.00 0.00 N ATOM 165 CA HIS X 12 -6.319 -2.078 1.354 1.00 0.00 C ATOM 166 C HIS X 12 -5.064 -2.361 2.173 1.00 0.00 C ATOM 167 O HIS X 12 -4.039 -2.794 1.633 1.00 0.00 O ATOM 168 CB HIS X 12 -6.191 -2.702 -0.034 1.00 0.00 C ATOM 169 CG HIS X 12 -7.504 -2.848 -0.728 1.00 0.00 C ATOM 170 ND1 HIS X 12 -8.501 -3.668 -0.271 1.00 0.00 N ATOM 171 CD2 HIS X 12 -7.995 -2.235 -1.824 1.00 0.00 C ATOM 172 CE1 HIS X 12 -9.555 -3.552 -1.050 1.00 0.00 C ATOM 173 NE2 HIS X 12 -9.282 -2.682 -2.008 1.00 0.00 N ATOM 0 H HIS X 12 -5.783 -0.079 0.998 1.00 0.00 H new ATOM 0 HA HIS X 12 -7.162 -2.530 1.877 1.00 0.00 H new ATOM 0 HB2 HIS X 12 -5.530 -2.087 -0.644 1.00 0.00 H new ATOM 0 HB3 HIS X 12 -5.722 -3.682 0.055 1.00 0.00 H new ATOM 0 HD1 HIS X 12 -8.437 -4.275 0.546 1.00 0.00 H new ATOM 0 HD2 HIS X 12 -7.472 -1.522 -2.445 1.00 0.00 H new ATOM 0 HE1 HIS X 12 -10.489 -4.080 -0.927 1.00 0.00 H new ATOM 182 N PRO X 13 -5.134 -2.142 3.494 1.00 0.00 N ATOM 183 CA PRO X 13 -4.012 -2.393 4.396 1.00 0.00 C ATOM 184 C PRO X 13 -3.654 -3.877 4.450 1.00 0.00 C ATOM 185 O PRO X 13 -2.493 -4.240 4.657 1.00 0.00 O ATOM 186 CB PRO X 13 -4.518 -1.907 5.759 1.00 0.00 C ATOM 187 CG PRO X 13 -6.003 -1.941 5.655 1.00 0.00 C ATOM 188 CD PRO X 13 -6.324 -1.654 4.217 1.00 0.00 C ATOM 0 HA PRO X 13 -3.103 -1.885 4.073 1.00 0.00 H new ATOM 0 HB2 PRO X 13 -4.164 -2.551 6.564 1.00 0.00 H new ATOM 0 HB3 PRO X 13 -4.161 -0.900 5.976 1.00 0.00 H new ATOM 0 HG2 PRO X 13 -6.393 -2.914 5.955 1.00 0.00 H new ATOM 0 HG3 PRO X 13 -6.457 -1.199 6.312 1.00 0.00 H new ATOM 0 HD2 PRO X 13 -7.228 -2.171 3.897 1.00 0.00 H new ATOM 0 HD3 PRO X 13 -6.488 -0.590 4.047 1.00 0.00 H new ATOM 196 N GLU X 14 -4.659 -4.730 4.254 1.00 0.00 N ATOM 197 CA GLU X 14 -4.460 -6.170 4.274 1.00 0.00 C ATOM 198 C GLU X 14 -3.557 -6.599 3.120 1.00 0.00 C ATOM 199 O GLU X 14 -2.698 -7.465 3.282 1.00 0.00 O ATOM 200 CB GLU X 14 -5.805 -6.923 4.227 1.00 0.00 C ATOM 201 CG GLU X 14 -6.518 -6.914 2.873 1.00 0.00 C ATOM 202 CD GLU X 14 -7.163 -5.585 2.522 1.00 0.00 C ATOM 203 OE1 GLU X 14 -7.102 -4.651 3.342 1.00 0.00 O ATOM 204 OE2 GLU X 14 -7.729 -5.474 1.415 1.00 0.00 O ATOM 0 H GLU X 14 -5.622 -4.442 4.079 1.00 0.00 H new ATOM 0 HA GLU X 14 -3.970 -6.430 5.212 1.00 0.00 H new ATOM 0 HB2 GLU X 14 -5.632 -7.959 4.520 1.00 0.00 H new ATOM 0 HB3 GLU X 14 -6.471 -6.488 4.972 1.00 0.00 H new ATOM 0 HG2 GLU X 14 -5.801 -7.175 2.095 1.00 0.00 H new ATOM 0 HG3 GLU X 14 -7.284 -7.689 2.873 1.00 0.00 H new ATOM 211 N ILE X 15 -3.743 -5.972 1.961 1.00 0.00 N ATOM 212 CA ILE X 15 -2.933 -6.282 0.792 1.00 0.00 C ATOM 213 C ILE X 15 -1.494 -5.838 1.018 1.00 0.00 C ATOM 214 O ILE X 15 -0.552 -6.568 0.706 1.00 0.00 O ATOM 215 CB ILE X 15 -3.494 -5.625 -0.489 1.00 0.00 C ATOM 216 CG1 ILE X 15 -4.894 -6.170 -0.791 1.00 0.00 C ATOM 217 CG2 ILE X 15 -2.559 -5.863 -1.670 1.00 0.00 C ATOM 218 CD1 ILE X 15 -5.510 -5.610 -2.057 1.00 0.00 C ATOM 0 H ILE X 15 -4.446 -5.249 1.809 1.00 0.00 H new ATOM 0 HA ILE X 15 -2.963 -7.362 0.650 1.00 0.00 H new ATOM 0 HB ILE X 15 -3.566 -4.550 -0.326 1.00 0.00 H new ATOM 0 HG12 ILE X 15 -4.841 -7.256 -0.874 1.00 0.00 H new ATOM 0 HG13 ILE X 15 -5.550 -5.946 0.050 1.00 0.00 H new ATOM 0 HG21 ILE X 15 -2.972 -5.392 -2.562 1.00 0.00 H new ATOM 0 HG22 ILE X 15 -1.581 -5.433 -1.453 1.00 0.00 H new ATOM 0 HG23 ILE X 15 -2.454 -6.934 -1.841 1.00 0.00 H new ATOM 0 HD11 ILE X 15 -6.500 -6.043 -2.203 1.00 0.00 H new ATOM 0 HD12 ILE X 15 -5.597 -4.527 -1.971 1.00 0.00 H new ATOM 0 HD13 ILE X 15 -4.877 -5.857 -2.909 1.00 0.00 H new