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= -1.39! C(o=-1.4!,f=-4!) USER MOD Single : X 10 TYR OH : rot 180:sc= 0 USER MOD Single : X 12 HIS : no HE2:sc= 0.246 K(o=0.25,f=-6.4!) USER MOD ----------------------------------------------------------------- ATOM 26 N CYS X 3 1.841 -0.678 -2.633 1.00 0.00 N ATOM 27 CA CYS X 3 1.518 0.215 -1.524 1.00 0.00 C ATOM 28 C CYS X 3 2.442 1.433 -1.468 1.00 0.00 C ATOM 29 O CYS X 3 2.916 1.823 -0.404 1.00 0.00 O ATOM 30 CB CYS X 3 1.587 -0.570 -0.217 1.00 0.00 C ATOM 31 SG CYS X 3 0.603 -2.101 -0.249 1.00 0.00 S ATOM 0 HA CYS X 3 0.509 0.597 -1.679 1.00 0.00 H new ATOM 0 HB2 CYS X 3 2.627 -0.818 -0.004 1.00 0.00 H new ATOM 0 HB3 CYS X 3 1.237 0.063 0.599 1.00 0.00 H new ATOM 0 HG CYS X 3 0.714 -2.712 0.893 1.00 0.00 H new ATOM 36 N SER X 4 2.675 2.039 -2.620 1.00 0.00 N ATOM 37 CA SER X 4 3.512 3.220 -2.711 1.00 0.00 C ATOM 38 C SER X 4 2.673 4.454 -2.407 1.00 0.00 C ATOM 39 O SER X 4 3.124 5.388 -1.746 1.00 0.00 O ATOM 40 CB SER X 4 4.113 3.319 -4.113 1.00 0.00 C ATOM 41 OG SER X 4 4.625 2.061 -4.532 1.00 0.00 O ATOM 0 H SER X 4 2.291 1.728 -3.512 1.00 0.00 H new ATOM 0 HA SER X 4 4.324 3.153 -1.987 1.00 0.00 H new ATOM 0 HB2 SER X 4 3.353 3.660 -4.816 1.00 0.00 H new ATOM 0 HB3 SER X 4 4.910 4.062 -4.120 1.00 0.00 H new ATOM 0 HG SER X 4 5.004 2.145 -5.432 1.00 0.00 H new ATOM 47 N ASP X 5 1.440 4.434 -2.897 1.00 0.00 N ATOM 48 CA ASP X 5 0.505 5.529 -2.693 1.00 0.00 C ATOM 49 C ASP X 5 -0.150 5.419 -1.317 1.00 0.00 C ATOM 50 O ASP X 5 -0.529 4.325 -0.892 1.00 0.00 O ATOM 51 CB ASP X 5 -0.573 5.510 -3.778 1.00 0.00 C ATOM 52 CG ASP X 5 -1.441 6.750 -3.747 1.00 0.00 C ATOM 53 OD1 ASP X 5 -1.096 7.744 -4.414 1.00 0.00 O ATOM 54 OD2 ASP X 5 -2.461 6.746 -3.034 1.00 0.00 O ATOM 0 H ASP X 5 1.063 3.661 -3.445 1.00 0.00 H new ATOM 0 HA ASP X 5 1.055 6.468 -2.750 1.00 0.00 H new ATOM 0 HB2 ASP X 5 -0.099 5.425 -4.756 1.00 0.00 H new ATOM 0 HB3 ASP X 5 -1.199 4.627 -3.649 1.00 0.00 H new ATOM 59 N PRO X 6 -0.284 6.544 -0.600 1.00 0.00 N ATOM 60 CA PRO X 6 -0.891 6.573 0.737 1.00 0.00 C ATOM 61 C PRO X 6 -2.331 6.052 0.755 1.00 0.00 C ATOM 62 O PRO X 6 -2.775 5.477 1.746 1.00 0.00 O ATOM 63 CB PRO X 6 -0.863 8.058 1.118 1.00 0.00 C ATOM 64 CG PRO X 6 0.193 8.656 0.256 1.00 0.00 C ATOM 65 CD PRO X 6 0.158 7.883 -1.029 1.00 0.00 C ATOM 0 HA PRO X 6 -0.350 5.926 1.428 1.00 0.00 H new ATOM 0 HB2 PRO X 6 -1.830 8.529 0.942 1.00 0.00 H new ATOM 0 HB3 PRO X 6 -0.632 8.190 2.175 1.00 0.00 H new ATOM 0 HG2 PRO X 6 0.002 9.715 0.081 1.00 0.00 H new ATOM 0 HG3 PRO X 6 1.172 8.583 0.730 1.00 0.00 H new ATOM 0 HD2 PRO X 6 -0.533 8.325 -1.747 1.00 0.00 H new ATOM 0 HD3 PRO X 6 1.137 7.851 -1.507 1.00 0.00 H new ATOM 73 N ARG X 7 -3.053 6.259 -0.342 1.00 0.00 N ATOM 74 CA ARG X 7 -4.442 5.815 -0.443 1.00 0.00 C ATOM 75 C ARG X 7 -4.542 4.299 -0.463 1.00 0.00 C ATOM 76 O ARG X 7 -5.310 3.722 0.301 1.00 0.00 O ATOM 77 CB ARG X 7 -5.093 6.392 -1.699 1.00 0.00 C ATOM 78 CG ARG X 7 -5.305 7.891 -1.631 1.00 0.00 C ATOM 79 CD ARG X 7 -5.546 8.487 -3.009 1.00 0.00 C ATOM 80 NE ARG X 7 -4.350 8.409 -3.846 1.00 0.00 N ATOM 81 CZ ARG X 7 -4.240 8.951 -5.056 1.00 0.00 C ATOM 82 NH1 ARG X 7 -5.276 9.575 -5.608 1.00 0.00 N ATOM 83 NH2 ARG X 7 -3.091 8.864 -5.714 1.00 0.00 N ATOM 0 H ARG X 7 -2.700 6.731 -1.174 1.00 0.00 H new ATOM 0 HA ARG X 7 -4.969 6.179 0.439 1.00 0.00 H new ATOM 0 HB2 ARG X 7 -4.470 6.159 -2.562 1.00 0.00 H new ATOM 0 HB3 ARG X 7 -6.054 5.903 -1.859 1.00 0.00 H new ATOM 0 HG2 ARG X 7 -6.156 8.109 -0.986 1.00 0.00 H new ATOM 0 HG3 ARG X 7 -4.433 8.362 -1.178 1.00 0.00 H new ATOM 0 HD2 ARG X 7 -6.366 7.960 -3.496 1.00 0.00 H new ATOM 0 HD3 ARG X 7 -5.852 9.528 -2.907 1.00 0.00 H new ATOM 0 HE ARG X 7 -3.544 7.904 -3.477 1.00 0.00 H new ATOM 0 HH11 ARG X 7 -6.160 9.640 -5.104 1.00 0.00 H new ATOM 0 HH12 ARG X 7 -5.187 9.989 -6.536 1.00 0.00 H new ATOM 0 HH21 ARG X 7 -2.297 8.383 -5.292 1.00 0.00 H new ATOM 0 HH22 ARG X 7 -3.002 9.278 -6.642 1.00 0.00 H new ATOM 97 N PHE X 8 -3.764 3.669 -1.338 1.00 0.00 N ATOM 98 CA PHE X 8 -3.763 2.208 -1.477 1.00 0.00 C ATOM 99 C PHE X 8 -3.482 1.530 -0.136 1.00 0.00 C ATOM 100 O PHE X 8 -4.049 0.484 0.179 1.00 0.00 O ATOM 101 CB PHE X 8 -2.728 1.770 -2.522 1.00 0.00 C ATOM 102 CG PHE X 8 -2.860 0.329 -2.944 1.00 0.00 C ATOM 103 CD1 PHE X 8 -4.109 -0.238 -3.145 1.00 0.00 C ATOM 104 CD2 PHE X 8 -1.735 -0.457 -3.142 1.00 0.00 C ATOM 105 CE1 PHE X 8 -4.232 -1.558 -3.533 1.00 0.00 C ATOM 106 CE2 PHE X 8 -1.854 -1.778 -3.530 1.00 0.00 C ATOM 107 CZ PHE X 8 -3.104 -2.329 -3.726 1.00 0.00 C ATOM 0 H PHE X 8 -3.120 4.148 -1.968 1.00 0.00 H new ATOM 0 HA PHE X 8 -4.753 1.900 -1.813 1.00 0.00 H new ATOM 0 HB2 PHE X 8 -2.823 2.406 -3.402 1.00 0.00 H new ATOM 0 HB3 PHE X 8 -1.728 1.930 -2.119 1.00 0.00 H new ATOM 0 HD1 PHE X 8 -4.996 0.359 -2.996 1.00 0.00 H new ATOM 0 HD2 PHE X 8 -0.754 -0.032 -2.991 1.00 0.00 H new ATOM 0 HE1 PHE X 8 -5.211 -1.987 -3.685 1.00 0.00 H new ATOM 0 HE2 PHE X 8 -0.969 -2.379 -3.680 1.00 0.00 H new ATOM 0 HZ PHE X 8 -3.199 -3.361 -4.030 1.00 0.00 H new ATOM 117 N ASN X 9 -2.616 2.145 0.655 1.00 0.00 N ATOM 118 CA ASN X 9 -2.265 1.623 1.973 1.00 0.00 C ATOM 119 C ASN X 9 -3.468 1.660 2.912 1.00 0.00 C ATOM 120 O ASN X 9 -3.569 0.863 3.844 1.00 0.00 O ATOM 121 CB ASN X 9 -1.118 2.437 2.582 1.00 0.00 C ATOM 122 CG ASN X 9 0.243 2.018 2.064 1.00 0.00 C ATOM 123 OD1 ASN X 9 0.733 0.937 2.380 1.00 0.00 O ATOM 124 ND2 ASN X 9 0.862 2.866 1.256 1.00 0.00 N ATOM 0 H ASN X 9 -2.139 3.012 0.408 1.00 0.00 H new ATOM 0 HA ASN X 9 -1.947 0.588 1.848 1.00 0.00 H new ATOM 0 HB2 ASN X 9 -1.274 3.494 2.365 1.00 0.00 H new ATOM 0 HB3 ASN X 9 -1.138 2.328 3.666 1.00 0.00 H new ATOM 0 HD21 ASN X 9 1.778 2.630 0.874 1.00 0.00 H new ATOM 0 HD22 ASN X 9 0.423 3.755 1.016 1.00 0.00 H new ATOM 131 N TYR X 10 -4.366 2.604 2.667 1.00 0.00 N ATOM 132 CA TYR X 10 -5.554 2.772 3.490 1.00 0.00 C ATOM 133 C TYR X 10 -6.732 1.944 2.971 1.00 0.00 C ATOM 134 O TYR X 10 -7.465 1.346 3.759 1.00 0.00 O ATOM 135 CB TYR X 10 -5.938 4.253 3.546 1.00 0.00 C ATOM 136 CG TYR X 10 -7.105 4.550 4.461 1.00 0.00 C ATOM 137 CD1 TYR X 10 -7.110 4.109 5.777 1.00 0.00 C ATOM 138 CD2 TYR X 10 -8.200 5.273 4.006 1.00 0.00 C ATOM 139 CE1 TYR X 10 -8.175 4.378 6.616 1.00 0.00 C ATOM 140 CE2 TYR X 10 -9.268 5.548 4.838 1.00 0.00 C ATOM 141 CZ TYR X 10 -9.251 5.098 6.141 1.00 0.00 C ATOM 142 OH TYR X 10 -10.314 5.370 6.973 1.00 0.00 O ATOM 0 H TYR X 10 -4.292 3.270 1.898 1.00 0.00 H new ATOM 0 HA TYR X 10 -5.319 2.413 4.492 1.00 0.00 H new ATOM 0 HB2 TYR X 10 -5.074 4.830 3.876 1.00 0.00 H new ATOM 0 HB3 TYR X 10 -6.182 4.593 2.540 1.00 0.00 H new ATOM 0 HD1 TYR X 10 -6.268 3.546 6.152 1.00 0.00 H new ATOM 0 HD2 TYR X 10 -8.217 5.626 2.985 1.00 0.00 H new ATOM 0 HE1 TYR X 10 -8.165 4.027 7.637 1.00 0.00 H new ATOM 0 HE2 TYR X 10 -10.112 6.113 4.470 1.00 0.00 H new ATOM 0 HH TYR X 10 -10.988 5.887 6.484 1.00 0.00 H new ATOM 152 N ASP X 11 -6.932 1.934 1.654 1.00 0.00 N ATOM 153 CA ASP X 11 -8.049 1.195 1.062 1.00 0.00 C ATOM 154 C ASP X 11 -7.795 -0.312 1.051 1.00 0.00 C ATOM 155 O ASP X 11 -8.740 -1.103 1.047 1.00 0.00 O ATOM 156 CB ASP X 11 -8.397 1.712 -0.347 1.00 0.00 C ATOM 157 CG ASP X 11 -7.300 1.520 -1.381 1.00 0.00 C ATOM 158 OD1 ASP X 11 -6.956 0.361 -1.685 1.00 0.00 O ATOM 159 OD2 ASP X 11 -6.803 2.533 -1.911 1.00 0.00 O ATOM 0 H ASP X 11 -6.342 2.424 0.981 1.00 0.00 H new ATOM 0 HA ASP X 11 -8.915 1.375 1.699 1.00 0.00 H new ATOM 0 HB2 ASP X 11 -9.297 1.205 -0.694 1.00 0.00 H new ATOM 0 HB3 ASP X 11 -8.634 2.774 -0.282 1.00 0.00 H new ATOM 164 N HIS X 12 -6.529 -0.712 1.056 1.00 0.00 N ATOM 165 CA HIS X 12 -6.179 -2.132 1.057 1.00 0.00 C ATOM 166 C HIS X 12 -4.998 -2.421 1.982 1.00 0.00 C ATOM 167 O HIS X 12 -3.937 -2.869 1.537 1.00 0.00 O ATOM 168 CB HIS X 12 -5.870 -2.620 -0.360 1.00 0.00 C ATOM 169 CG HIS X 12 -7.097 -2.909 -1.163 1.00 0.00 C ATOM 170 ND1 HIS X 12 -8.003 -3.884 -0.816 1.00 0.00 N ATOM 171 CD2 HIS X 12 -7.577 -2.340 -2.290 1.00 0.00 C ATOM 172 CE1 HIS X 12 -8.987 -3.901 -1.688 1.00 0.00 C ATOM 173 NE2 HIS X 12 -8.758 -2.971 -2.599 1.00 0.00 N ATOM 0 H HIS X 12 -5.729 -0.079 1.059 1.00 0.00 H new ATOM 0 HA HIS X 12 -7.044 -2.676 1.435 1.00 0.00 H new ATOM 0 HB2 HIS X 12 -5.275 -1.866 -0.876 1.00 0.00 H new ATOM 0 HB3 HIS X 12 -5.261 -3.522 -0.302 1.00 0.00 H new ATOM 0 HD1 HIS X 12 -7.924 -4.499 -0.006 1.00 0.00 H new ATOM 0 HD2 HIS X 12 -7.117 -1.537 -2.846 1.00 0.00 H new ATOM 0 HE1 HIS X 12 -9.839 -4.564 -1.664 1.00 0.00 H new ATOM 182 N PRO X 13 -5.169 -2.184 3.295 1.00 0.00 N ATOM 183 CA PRO X 13 -4.120 -2.430 4.285 1.00 0.00 C ATOM 184 C PRO X 13 -3.806 -3.915 4.440 1.00 0.00 C ATOM 185 O PRO X 13 -2.689 -4.286 4.805 1.00 0.00 O ATOM 186 CB PRO X 13 -4.704 -1.865 5.584 1.00 0.00 C ATOM 187 CG PRO X 13 -6.179 -1.901 5.388 1.00 0.00 C ATOM 188 CD PRO X 13 -6.406 -1.676 3.921 1.00 0.00 C ATOM 0 HA PRO X 13 -3.176 -1.968 3.996 1.00 0.00 H new ATOM 0 HB2 PRO X 13 -4.405 -2.463 6.445 1.00 0.00 H new ATOM 0 HB3 PRO X 13 -4.354 -0.849 5.765 1.00 0.00 H new ATOM 0 HG2 PRO X 13 -6.592 -2.859 5.704 1.00 0.00 H new ATOM 0 HG3 PRO X 13 -6.671 -1.130 5.982 1.00 0.00 H new ATOM 0 HD2 PRO X 13 -7.285 -2.213 3.565 1.00 0.00 H new ATOM 0 HD3 PRO X 13 -6.564 -0.621 3.697 1.00 0.00 H new ATOM 196 N GLU X 14 -4.794 -4.762 4.165 1.00 0.00 N ATOM 197 CA GLU X 14 -4.623 -6.204 4.278 1.00 0.00 C ATOM 198 C GLU X 14 -3.590 -6.703 3.270 1.00 0.00 C ATOM 199 O GLU X 14 -2.807 -7.605 3.569 1.00 0.00 O ATOM 200 CB GLU X 14 -5.963 -6.944 4.099 1.00 0.00 C ATOM 201 CG GLU X 14 -6.497 -6.994 2.668 1.00 0.00 C ATOM 202 CD GLU X 14 -7.071 -5.676 2.180 1.00 0.00 C ATOM 203 OE1 GLU X 14 -7.121 -4.711 2.966 1.00 0.00 O ATOM 204 OE2 GLU X 14 -7.474 -5.607 1.001 1.00 0.00 O ATOM 0 H GLU X 14 -5.724 -4.472 3.862 1.00 0.00 H new ATOM 0 HA GLU X 14 -4.258 -6.419 5.282 1.00 0.00 H new ATOM 0 HB2 GLU X 14 -5.846 -7.965 4.461 1.00 0.00 H new ATOM 0 HB3 GLU X 14 -6.711 -6.465 4.731 1.00 0.00 H new ATOM 0 HG2 GLU X 14 -5.691 -7.298 2.000 1.00 0.00 H new ATOM 0 HG3 GLU X 14 -7.269 -7.761 2.605 1.00 0.00 H new ATOM 211 N ILE X 15 -3.581 -6.102 2.085 1.00 0.00 N ATOM 212 CA ILE X 15 -2.633 -6.481 1.048 1.00 0.00 C ATOM 213 C ILE X 15 -1.222 -6.079 1.455 1.00 0.00 C ATOM 214 O ILE X 15 -0.284 -6.873 1.363 1.00 0.00 O ATOM 215 CB ILE X 15 -2.984 -5.831 -0.310 1.00 0.00 C ATOM 216 CG1 ILE X 15 -4.392 -6.243 -0.749 1.00 0.00 C ATOM 217 CG2 ILE X 15 -1.957 -6.215 -1.370 1.00 0.00 C ATOM 218 CD1 ILE X 15 -4.815 -5.661 -2.082 1.00 0.00 C ATOM 0 H ILE X 15 -4.219 -5.352 1.821 1.00 0.00 H new ATOM 0 HA ILE X 15 -2.688 -7.563 0.932 1.00 0.00 H new ATOM 0 HB ILE X 15 -2.962 -4.748 -0.191 1.00 0.00 H new ATOM 0 HG12 ILE X 15 -4.440 -7.330 -0.807 1.00 0.00 H new ATOM 0 HG13 ILE X 15 -5.105 -5.933 0.015 1.00 0.00 H new ATOM 0 HG21 ILE X 15 -2.221 -5.748 -2.319 1.00 0.00 H new ATOM 0 HG22 ILE X 15 -0.969 -5.874 -1.060 1.00 0.00 H new ATOM 0 HG23 ILE X 15 -1.945 -7.298 -1.490 1.00 0.00 H new ATOM 0 HD11 ILE X 15 -5.823 -5.999 -2.323 1.00 0.00 H new ATOM 0 HD12 ILE X 15 -4.801 -4.573 -2.025 1.00 0.00 H new ATOM 0 HD13 ILE X 15 -4.126 -5.992 -2.859 1.00 0.00 H new