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 6:sc= 0.637 USER MOD Single : X 4 SER OG : rot 180:sc= 0 USER MOD Single : X 9 ASN : amide:sc= -0.395! X(o=-0.4!,f=-0.27) USER MOD Single : X 10 TYR OH : rot 180:sc= 0 USER MOD Single : X 12 HIS : no HE2:sc= -0.496 K(o=-0.5,f=-5.5!) USER MOD ----------------------------------------------------------------- ATOM 26 N CYS X 3 1.290 -0.394 -3.443 1.00 0.00 N ATOM 27 CA CYS X 3 1.475 -0.295 -1.996 1.00 0.00 C ATOM 28 C CYS X 3 2.371 0.878 -1.606 1.00 0.00 C ATOM 29 O CYS X 3 2.322 1.342 -0.469 1.00 0.00 O ATOM 30 CB CYS X 3 2.019 -1.603 -1.433 1.00 0.00 C ATOM 31 SG CYS X 3 0.783 -2.938 -1.377 1.00 0.00 S ATOM 0 HA CYS X 3 0.495 -0.106 -1.558 1.00 0.00 H new ATOM 0 HB2 CYS X 3 2.865 -1.927 -2.040 1.00 0.00 H new ATOM 0 HB3 CYS X 3 2.398 -1.427 -0.426 1.00 0.00 H new ATOM 0 HG CYS X 3 -0.313 -2.539 -1.952 1.00 0.00 H new ATOM 36 N SER X 4 3.167 1.366 -2.548 1.00 0.00 N ATOM 37 CA SER X 4 4.041 2.503 -2.290 1.00 0.00 C ATOM 38 C SER X 4 3.196 3.740 -1.971 1.00 0.00 C ATOM 39 O SER X 4 3.624 4.640 -1.250 1.00 0.00 O ATOM 40 CB SER X 4 4.925 2.761 -3.509 1.00 0.00 C ATOM 41 OG SER X 4 5.509 1.551 -3.971 1.00 0.00 O ATOM 0 H SER X 4 3.226 0.993 -3.496 1.00 0.00 H new ATOM 0 HA SER X 4 4.680 2.284 -1.435 1.00 0.00 H new ATOM 0 HB2 SER X 4 4.333 3.212 -4.305 1.00 0.00 H new ATOM 0 HB3 SER X 4 5.709 3.474 -3.252 1.00 0.00 H new ATOM 0 HG SER X 4 6.070 1.736 -4.753 1.00 0.00 H new ATOM 47 N ASP X 5 1.982 3.746 -2.512 1.00 0.00 N ATOM 48 CA ASP X 5 1.027 4.827 -2.305 1.00 0.00 C ATOM 49 C ASP X 5 0.256 4.598 -1.005 1.00 0.00 C ATOM 50 O ASP X 5 -0.393 3.562 -0.839 1.00 0.00 O ATOM 51 CB ASP X 5 0.065 4.873 -3.502 1.00 0.00 C ATOM 52 CG ASP X 5 -1.051 5.903 -3.393 1.00 0.00 C ATOM 53 OD1 ASP X 5 -1.074 6.688 -2.427 1.00 0.00 O ATOM 54 OD2 ASP X 5 -1.920 5.918 -4.298 1.00 0.00 O ATOM 0 H ASP X 5 1.632 2.997 -3.109 1.00 0.00 H new ATOM 0 HA ASP X 5 1.552 5.779 -2.227 1.00 0.00 H new ATOM 0 HB2 ASP X 5 0.641 5.078 -4.404 1.00 0.00 H new ATOM 0 HB3 ASP X 5 -0.382 3.887 -3.627 1.00 0.00 H new ATOM 59 N PRO X 6 0.317 5.564 -0.072 1.00 0.00 N ATOM 60 CA PRO X 6 -0.375 5.481 1.222 1.00 0.00 C ATOM 61 C PRO X 6 -1.879 5.258 1.069 1.00 0.00 C ATOM 62 O PRO X 6 -2.522 4.679 1.946 1.00 0.00 O ATOM 63 CB PRO X 6 -0.099 6.842 1.878 1.00 0.00 C ATOM 64 CG PRO X 6 0.387 7.724 0.777 1.00 0.00 C ATOM 65 CD PRO X 6 1.071 6.819 -0.203 1.00 0.00 C ATOM 0 HA PRO X 6 -0.020 4.634 1.810 1.00 0.00 H new ATOM 0 HB2 PRO X 6 -1.001 7.247 2.336 1.00 0.00 H new ATOM 0 HB3 PRO X 6 0.647 6.753 2.668 1.00 0.00 H new ATOM 0 HG2 PRO X 6 -0.441 8.254 0.307 1.00 0.00 H new ATOM 0 HG3 PRO X 6 1.075 8.480 1.157 1.00 0.00 H new ATOM 0 HD2 PRO X 6 1.025 7.214 -1.218 1.00 0.00 H new ATOM 0 HD3 PRO X 6 2.125 6.684 0.039 1.00 0.00 H new ATOM 73 N ARG X 7 -2.432 5.714 -0.050 1.00 0.00 N ATOM 74 CA ARG X 7 -3.856 5.556 -0.324 1.00 0.00 C ATOM 75 C ARG X 7 -4.210 4.078 -0.427 1.00 0.00 C ATOM 76 O ARG X 7 -5.209 3.625 0.131 1.00 0.00 O ATOM 77 CB ARG X 7 -4.221 6.262 -1.626 1.00 0.00 C ATOM 78 CG ARG X 7 -3.904 7.745 -1.616 1.00 0.00 C ATOM 79 CD ARG X 7 -3.865 8.308 -3.026 1.00 0.00 C ATOM 80 NE ARG X 7 -3.533 9.733 -3.044 1.00 0.00 N ATOM 81 CZ ARG X 7 -3.225 10.406 -4.152 1.00 0.00 C ATOM 82 NH1 ARG X 7 -3.144 9.767 -5.313 1.00 0.00 N ATOM 83 NH2 ARG X 7 -2.971 11.711 -4.092 1.00 0.00 N ATOM 0 H ARG X 7 -1.914 6.197 -0.784 1.00 0.00 H new ATOM 0 HA ARG X 7 -4.420 6.002 0.495 1.00 0.00 H new ATOM 0 HB2 ARG X 7 -3.686 5.789 -2.449 1.00 0.00 H new ATOM 0 HB3 ARG X 7 -5.285 6.127 -1.818 1.00 0.00 H new ATOM 0 HG2 ARG X 7 -4.654 8.276 -1.030 1.00 0.00 H new ATOM 0 HG3 ARG X 7 -2.943 7.911 -1.129 1.00 0.00 H new ATOM 0 HD2 ARG X 7 -3.130 7.758 -3.615 1.00 0.00 H new ATOM 0 HD3 ARG X 7 -4.833 8.156 -3.503 1.00 0.00 H new ATOM 0 HE ARG X 7 -3.538 10.240 -2.159 1.00 0.00 H new ATOM 0 HH11 ARG X 7 -3.317 8.763 -5.356 1.00 0.00 H new ATOM 0 HH12 ARG X 7 -2.908 10.280 -6.162 1.00 0.00 H new ATOM 0 HH21 ARG X 7 -3.012 12.198 -3.197 1.00 0.00 H new ATOM 0 HH22 ARG X 7 -2.735 12.224 -4.941 1.00 0.00 H new ATOM 97 N PHE X 8 -3.365 3.341 -1.139 1.00 0.00 N ATOM 98 CA PHE X 8 -3.552 1.905 -1.333 1.00 0.00 C ATOM 99 C PHE X 8 -3.379 1.159 -0.013 1.00 0.00 C ATOM 100 O PHE X 8 -3.932 0.081 0.190 1.00 0.00 O ATOM 101 CB PHE X 8 -2.551 1.383 -2.364 1.00 0.00 C ATOM 102 CG PHE X 8 -2.883 0.021 -2.910 1.00 0.00 C ATOM 103 CD1 PHE X 8 -4.103 -0.217 -3.520 1.00 0.00 C ATOM 104 CD2 PHE X 8 -1.967 -1.016 -2.830 1.00 0.00 C ATOM 105 CE1 PHE X 8 -4.406 -1.462 -4.034 1.00 0.00 C ATOM 106 CE2 PHE X 8 -2.263 -2.262 -3.344 1.00 0.00 C ATOM 107 CZ PHE X 8 -3.484 -2.486 -3.947 1.00 0.00 C ATOM 0 H PHE X 8 -2.535 3.718 -1.596 1.00 0.00 H new ATOM 0 HA PHE X 8 -4.564 1.733 -1.698 1.00 0.00 H new ATOM 0 HB2 PHE X 8 -2.496 2.090 -3.191 1.00 0.00 H new ATOM 0 HB3 PHE X 8 -1.561 1.348 -1.908 1.00 0.00 H new ATOM 0 HD1 PHE X 8 -4.827 0.581 -3.595 1.00 0.00 H new ATOM 0 HD2 PHE X 8 -1.010 -0.847 -2.360 1.00 0.00 H new ATOM 0 HE1 PHE X 8 -5.363 -1.635 -4.504 1.00 0.00 H new ATOM 0 HE2 PHE X 8 -1.540 -3.061 -3.274 1.00 0.00 H new ATOM 0 HZ PHE X 8 -3.718 -3.460 -4.350 1.00 0.00 H new ATOM 117 N ASN X 9 -2.601 1.744 0.881 1.00 0.00 N ATOM 118 CA ASN X 9 -2.350 1.147 2.187 1.00 0.00 C ATOM 119 C ASN X 9 -3.615 1.185 3.029 1.00 0.00 C ATOM 120 O ASN X 9 -3.889 0.275 3.810 1.00 0.00 O ATOM 121 CB ASN X 9 -1.233 1.897 2.920 1.00 0.00 C ATOM 122 CG ASN X 9 0.110 1.815 2.217 1.00 0.00 C ATOM 123 OD1 ASN X 9 1.084 2.430 2.646 1.00 0.00 O ATOM 124 ND2 ASN X 9 0.181 1.048 1.143 1.00 0.00 N ATOM 0 H ASN X 9 -2.129 2.635 0.728 1.00 0.00 H new ATOM 0 HA ASN X 9 -2.042 0.113 2.034 1.00 0.00 H new ATOM 0 HB2 ASN X 9 -1.517 2.944 3.025 1.00 0.00 H new ATOM 0 HB3 ASN X 9 -1.133 1.492 3.927 1.00 0.00 H new ATOM 0 HD21 ASN X 9 1.064 0.952 0.642 1.00 0.00 H new ATOM 0 HD22 ASN X 9 -0.648 0.552 0.815 1.00 0.00 H new ATOM 131 N TYR X 10 -4.368 2.263 2.870 1.00 0.00 N ATOM 132 CA TYR X 10 -5.599 2.466 3.613 1.00 0.00 C ATOM 133 C TYR X 10 -6.749 1.622 3.062 1.00 0.00 C ATOM 134 O TYR X 10 -7.510 1.032 3.830 1.00 0.00 O ATOM 135 CB TYR X 10 -5.979 3.950 3.588 1.00 0.00 C ATOM 136 CG TYR X 10 -7.196 4.288 4.417 1.00 0.00 C ATOM 137 CD1 TYR X 10 -7.280 3.910 5.752 1.00 0.00 C ATOM 138 CD2 TYR X 10 -8.261 4.988 3.865 1.00 0.00 C ATOM 139 CE1 TYR X 10 -8.392 4.220 6.512 1.00 0.00 C ATOM 140 CE2 TYR X 10 -9.375 5.302 4.620 1.00 0.00 C ATOM 141 CZ TYR X 10 -9.436 4.915 5.941 1.00 0.00 C ATOM 142 OH TYR X 10 -10.545 5.224 6.695 1.00 0.00 O ATOM 0 H TYR X 10 -4.142 3.019 2.224 1.00 0.00 H new ATOM 0 HA TYR X 10 -5.423 2.146 4.640 1.00 0.00 H new ATOM 0 HB2 TYR X 10 -5.133 4.537 3.947 1.00 0.00 H new ATOM 0 HB3 TYR X 10 -6.160 4.250 2.556 1.00 0.00 H new ATOM 0 HD1 TYR X 10 -6.463 3.365 6.203 1.00 0.00 H new ATOM 0 HD2 TYR X 10 -8.218 5.292 2.829 1.00 0.00 H new ATOM 0 HE1 TYR X 10 -8.442 3.919 7.548 1.00 0.00 H new ATOM 0 HE2 TYR X 10 -10.194 5.848 4.177 1.00 0.00 H new ATOM 0 HH TYR X 10 -11.188 5.717 6.144 1.00 0.00 H new ATOM 152 N ASP X 11 -6.894 1.588 1.740 1.00 0.00 N ATOM 153 CA ASP X 11 -7.984 0.833 1.120 1.00 0.00 C ATOM 154 C ASP X 11 -7.677 -0.663 1.071 1.00 0.00 C ATOM 155 O ASP X 11 -8.585 -1.485 0.935 1.00 0.00 O ATOM 156 CB ASP X 11 -8.318 1.380 -0.281 1.00 0.00 C ATOM 157 CG ASP X 11 -7.532 0.730 -1.407 1.00 0.00 C ATOM 158 OD1 ASP X 11 -6.289 0.774 -1.375 1.00 0.00 O ATOM 159 OD2 ASP X 11 -8.166 0.186 -2.338 1.00 0.00 O ATOM 0 H ASP X 11 -6.279 2.068 1.082 1.00 0.00 H new ATOM 0 HA ASP X 11 -8.866 0.964 1.747 1.00 0.00 H new ATOM 0 HB2 ASP X 11 -9.383 1.241 -0.469 1.00 0.00 H new ATOM 0 HB3 ASP X 11 -8.130 2.454 -0.294 1.00 0.00 H new ATOM 164 N HIS X 12 -6.401 -1.021 1.185 1.00 0.00 N ATOM 165 CA HIS X 12 -6.003 -2.426 1.153 1.00 0.00 C ATOM 166 C HIS X 12 -4.953 -2.754 2.211 1.00 0.00 C ATOM 167 O HIS X 12 -3.779 -2.987 1.901 1.00 0.00 O ATOM 168 CB HIS X 12 -5.504 -2.814 -0.237 1.00 0.00 C ATOM 169 CG HIS X 12 -6.624 -3.108 -1.176 1.00 0.00 C ATOM 170 ND1 HIS X 12 -7.500 -4.147 -0.981 1.00 0.00 N ATOM 171 CD2 HIS X 12 -7.040 -2.472 -2.289 1.00 0.00 C ATOM 172 CE1 HIS X 12 -8.410 -4.138 -1.932 1.00 0.00 C ATOM 173 NE2 HIS X 12 -8.158 -3.126 -2.746 1.00 0.00 N ATOM 0 H HIS X 12 -5.630 -0.364 1.300 1.00 0.00 H new ATOM 0 HA HIS X 12 -6.890 -3.015 1.386 1.00 0.00 H new ATOM 0 HB2 HIS X 12 -4.896 -2.005 -0.642 1.00 0.00 H new ATOM 0 HB3 HIS X 12 -4.859 -3.689 -0.158 1.00 0.00 H new ATOM 0 HD1 HIS X 12 -7.453 -4.822 -0.217 1.00 0.00 H new ATOM 0 HD2 HIS X 12 -6.578 -1.606 -2.740 1.00 0.00 H new ATOM 0 HE1 HIS X 12 -9.226 -4.839 -2.031 1.00 0.00 H new ATOM 182 N PRO X 13 -5.371 -2.793 3.487 1.00 0.00 N ATOM 183 CA PRO X 13 -4.480 -3.107 4.602 1.00 0.00 C ATOM 184 C PRO X 13 -4.013 -4.563 4.579 1.00 0.00 C ATOM 185 O PRO X 13 -2.907 -4.874 5.016 1.00 0.00 O ATOM 186 CB PRO X 13 -5.339 -2.835 5.841 1.00 0.00 C ATOM 187 CG PRO X 13 -6.744 -2.988 5.373 1.00 0.00 C ATOM 188 CD PRO X 13 -6.755 -2.543 3.938 1.00 0.00 C ATOM 0 HA PRO X 13 -3.565 -2.515 4.569 1.00 0.00 H new ATOM 0 HB2 PRO X 13 -5.111 -3.538 6.642 1.00 0.00 H new ATOM 0 HB3 PRO X 13 -5.160 -1.834 6.234 1.00 0.00 H new ATOM 0 HG2 PRO X 13 -7.074 -4.023 5.463 1.00 0.00 H new ATOM 0 HG3 PRO X 13 -7.423 -2.383 5.974 1.00 0.00 H new ATOM 0 HD2 PRO X 13 -7.477 -3.108 3.348 1.00 0.00 H new ATOM 0 HD3 PRO X 13 -7.023 -1.490 3.847 1.00 0.00 H new ATOM 196 N GLU X 14 -4.867 -5.452 4.076 1.00 0.00 N ATOM 197 CA GLU X 14 -4.540 -6.874 4.010 1.00 0.00 C ATOM 198 C GLU X 14 -3.461 -7.154 2.963 1.00 0.00 C ATOM 199 O GLU X 14 -2.634 -8.047 3.145 1.00 0.00 O ATOM 200 CB GLU X 14 -5.799 -7.724 3.745 1.00 0.00 C ATOM 201 CG GLU X 14 -6.413 -7.579 2.354 1.00 0.00 C ATOM 202 CD GLU X 14 -6.864 -6.168 2.036 1.00 0.00 C ATOM 203 OE1 GLU X 14 -7.484 -5.530 2.906 1.00 0.00 O ATOM 204 OE2 GLU X 14 -6.602 -5.699 0.912 1.00 0.00 O ATOM 0 H GLU X 14 -5.788 -5.213 3.709 1.00 0.00 H new ATOM 0 HA GLU X 14 -4.139 -7.161 4.982 1.00 0.00 H new ATOM 0 HB2 GLU X 14 -5.547 -8.773 3.904 1.00 0.00 H new ATOM 0 HB3 GLU X 14 -6.555 -7.462 4.485 1.00 0.00 H new ATOM 0 HG2 GLU X 14 -5.683 -7.895 1.609 1.00 0.00 H new ATOM 0 HG3 GLU X 14 -7.266 -8.252 2.270 1.00 0.00 H new ATOM 211 N ILE X 15 -3.470 -6.393 1.870 1.00 0.00 N ATOM 212 CA ILE X 15 -2.485 -6.574 0.809 1.00 0.00 C ATOM 213 C ILE X 15 -1.092 -6.155 1.282 1.00 0.00 C ATOM 214 O ILE X 15 -0.093 -6.797 0.953 1.00 0.00 O ATOM 215 CB ILE X 15 -2.867 -5.789 -0.470 1.00 0.00 C ATOM 216 CG1 ILE X 15 -4.161 -6.357 -1.065 1.00 0.00 C ATOM 217 CG2 ILE X 15 -1.739 -5.839 -1.496 1.00 0.00 C ATOM 218 CD1 ILE X 15 -4.566 -5.721 -2.379 1.00 0.00 C ATOM 0 H ILE X 15 -4.146 -5.649 1.698 1.00 0.00 H new ATOM 0 HA ILE X 15 -2.472 -7.636 0.562 1.00 0.00 H new ATOM 0 HB ILE X 15 -3.030 -4.745 -0.201 1.00 0.00 H new ATOM 0 HG12 ILE X 15 -4.040 -7.430 -1.215 1.00 0.00 H new ATOM 0 HG13 ILE X 15 -4.969 -6.225 -0.345 1.00 0.00 H new ATOM 0 HG21 ILE X 15 -2.031 -5.281 -2.385 1.00 0.00 H new ATOM 0 HG22 ILE X 15 -0.839 -5.397 -1.069 1.00 0.00 H new ATOM 0 HG23 ILE X 15 -1.540 -6.876 -1.768 1.00 0.00 H new ATOM 0 HD11 ILE X 15 -5.490 -6.177 -2.734 1.00 0.00 H new ATOM 0 HD12 ILE X 15 -4.721 -4.652 -2.233 1.00 0.00 H new ATOM 0 HD13 ILE X 15 -3.778 -5.876 -3.116 1.00 0.00 H new