USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 99 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 12 ASN : amide:sc= -1.51 K(o=-1.5,f=-0.54) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.377 K(o=-0.38,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 76 N PHE A 7 -6.117 -1.434 2.460 1.00 0.00 N ATOM 77 CA PHE A 7 -5.226 -2.565 2.069 1.00 0.00 C ATOM 78 C PHE A 7 -4.191 -2.092 1.044 1.00 0.00 C ATOM 79 O PHE A 7 -3.007 -2.061 1.312 1.00 0.00 O ATOM 80 CB PHE A 7 -6.155 -3.607 1.451 1.00 0.00 C ATOM 81 CG PHE A 7 -6.204 -4.829 2.337 1.00 0.00 C ATOM 82 CD1 PHE A 7 -6.698 -4.728 3.643 1.00 0.00 C ATOM 83 CD2 PHE A 7 -5.753 -6.063 1.853 1.00 0.00 C ATOM 84 CE1 PHE A 7 -6.742 -5.861 4.465 1.00 0.00 C ATOM 85 CE2 PHE A 7 -5.796 -7.195 2.676 1.00 0.00 C ATOM 86 CZ PHE A 7 -6.291 -7.094 3.981 1.00 0.00 C ATOM 0 HA PHE A 7 -4.672 -2.967 2.918 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.156 -3.192 1.331 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.802 -3.880 0.457 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -7.045 -3.776 4.017 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.372 -6.142 0.845 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -7.124 -5.783 5.472 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -5.447 -8.147 2.303 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.325 -7.968 4.615 1.00 0.00 H new ATOM 96 N PHE A 8 -4.629 -1.724 -0.129 1.00 0.00 N ATOM 97 CA PHE A 8 -3.670 -1.254 -1.169 1.00 0.00 C ATOM 98 C PHE A 8 -2.730 -0.198 -0.584 1.00 0.00 C ATOM 99 O PHE A 8 -1.524 -0.348 -0.601 1.00 0.00 O ATOM 100 CB PHE A 8 -4.545 -0.645 -2.266 1.00 0.00 C ATOM 101 CG PHE A 8 -3.964 -0.984 -3.619 1.00 0.00 C ATOM 102 CD1 PHE A 8 -3.745 -2.320 -3.972 1.00 0.00 C ATOM 103 CD2 PHE A 8 -3.645 0.040 -4.520 1.00 0.00 C ATOM 104 CE1 PHE A 8 -3.207 -2.634 -5.225 1.00 0.00 C ATOM 105 CE2 PHE A 8 -3.108 -0.274 -5.773 1.00 0.00 C ATOM 106 CZ PHE A 8 -2.889 -1.611 -6.126 1.00 0.00 C ATOM 0 H PHE A 8 -5.609 -1.728 -0.412 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.043 -2.061 -1.548 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.563 -1.028 -2.189 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.601 0.437 -2.143 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.991 -3.109 -3.277 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.814 1.071 -4.247 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -3.037 -3.665 -5.497 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -2.862 0.515 -6.468 1.00 0.00 H new ATOM 0 HZ PHE A 8 -2.475 -1.853 -7.094 1.00 0.00 H new ATOM 116 N ARG A 9 -3.271 0.871 -0.064 1.00 0.00 N ATOM 117 CA ARG A 9 -2.406 1.934 0.521 1.00 0.00 C ATOM 118 C ARG A 9 -1.399 1.320 1.497 1.00 0.00 C ATOM 119 O ARG A 9 -0.213 1.571 1.418 1.00 0.00 O ATOM 120 CB ARG A 9 -3.369 2.865 1.260 1.00 0.00 C ATOM 121 CG ARG A 9 -2.584 4.013 1.896 1.00 0.00 C ATOM 122 CD ARG A 9 -3.075 5.346 1.327 1.00 0.00 C ATOM 123 NE ARG A 9 -3.994 5.891 2.364 1.00 0.00 N ATOM 124 CZ ARG A 9 -3.506 6.438 3.445 1.00 0.00 C ATOM 125 NH1 ARG A 9 -3.220 7.711 3.459 1.00 0.00 N ATOM 126 NH2 ARG A 9 -3.305 5.712 4.509 1.00 0.00 N ATOM 0 H ARG A 9 -4.274 1.053 -0.019 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.830 2.462 -0.239 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.113 3.259 0.568 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.909 2.311 2.028 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.712 3.999 2.978 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.519 3.892 1.699 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.244 6.026 1.140 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.591 5.204 0.377 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.004 5.837 2.230 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.378 8.278 2.626 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.839 8.139 4.303 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.529 4.717 4.497 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.924 6.139 5.353 1.00 0.00 H new ATOM 140 N LEU A 10 -1.861 0.518 2.415 1.00 0.00 N ATOM 141 CA LEU A 10 -0.929 -0.112 3.394 1.00 0.00 C ATOM 142 C LEU A 10 0.177 -0.871 2.658 1.00 0.00 C ATOM 143 O LEU A 10 1.351 -0.646 2.878 1.00 0.00 O ATOM 144 CB LEU A 10 -1.797 -1.078 4.202 1.00 0.00 C ATOM 145 CG LEU A 10 -0.994 -1.615 5.388 1.00 0.00 C ATOM 146 CD1 LEU A 10 -1.656 -1.176 6.695 1.00 0.00 C ATOM 147 CD2 LEU A 10 -0.955 -3.142 5.326 1.00 0.00 C ATOM 0 H LEU A 10 -2.844 0.271 2.531 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.438 0.625 4.030 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.693 -0.569 4.557 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.128 -1.902 3.570 1.00 0.00 H new ATOM 0 HG LEU A 10 0.022 -1.222 5.346 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.083 -1.559 7.540 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.685 -0.087 6.740 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.672 -1.568 6.738 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.383 -3.526 6.171 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.971 -3.534 5.368 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.483 -3.456 4.395 1.00 0.00 H new ATOM 159 N PHE A 11 -0.187 -1.769 1.785 1.00 0.00 N ATOM 160 CA PHE A 11 0.845 -2.542 1.035 1.00 0.00 C ATOM 161 C PHE A 11 1.827 -1.587 0.349 1.00 0.00 C ATOM 162 O PHE A 11 3.025 -1.684 0.522 1.00 0.00 O ATOM 163 CB PHE A 11 0.062 -3.344 -0.005 1.00 0.00 C ATOM 164 CG PHE A 11 0.653 -4.728 -0.122 1.00 0.00 C ATOM 165 CD1 PHE A 11 1.801 -4.936 -0.896 1.00 0.00 C ATOM 166 CD2 PHE A 11 0.053 -5.805 0.542 1.00 0.00 C ATOM 167 CE1 PHE A 11 2.349 -6.219 -1.006 1.00 0.00 C ATOM 168 CE2 PHE A 11 0.600 -7.088 0.433 1.00 0.00 C ATOM 169 CZ PHE A 11 1.748 -7.296 -0.342 1.00 0.00 C ATOM 0 H PHE A 11 -1.154 -2.002 1.558 1.00 0.00 H new ATOM 0 HA PHE A 11 1.433 -3.187 1.688 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.987 -3.408 0.284 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.096 -2.839 -0.971 1.00 0.00 H new ATOM 0 HD1 PHE A 11 2.264 -4.106 -1.409 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.833 -5.645 1.139 1.00 0.00 H new ATOM 0 HE1 PHE A 11 3.235 -6.379 -1.603 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.137 -7.918 0.946 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.170 -8.287 -0.428 1.00 0.00 H new ATOM 179 N ASN A 12 1.327 -0.666 -0.428 1.00 0.00 N ATOM 180 CA ASN A 12 2.231 0.294 -1.124 1.00 0.00 C ATOM 181 C ASN A 12 3.160 0.973 -0.113 1.00 0.00 C ATOM 182 O ASN A 12 4.363 1.002 -0.281 1.00 0.00 O ATOM 183 CB ASN A 12 1.299 1.320 -1.771 1.00 0.00 C ATOM 184 CG ASN A 12 0.293 0.599 -2.669 1.00 0.00 C ATOM 185 OD1 ASN A 12 -0.800 1.084 -2.887 1.00 0.00 O ATOM 186 ND2 ASN A 12 0.618 -0.546 -3.205 1.00 0.00 N ATOM 0 H ASN A 12 0.332 -0.536 -0.611 1.00 0.00 H new ATOM 0 HA ASN A 12 2.868 -0.197 -1.860 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.775 1.887 -1.002 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.878 2.035 -2.356 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.045 -1.034 -3.807 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.535 -0.953 -3.022 1.00 0.00 H new ATOM 193 N ARG A 13 2.610 1.521 0.936 1.00 0.00 N ATOM 194 CA ARG A 13 3.462 2.198 1.956 1.00 0.00 C ATOM 195 C ARG A 13 4.529 1.234 2.478 1.00 0.00 C ATOM 196 O ARG A 13 5.710 1.512 2.421 1.00 0.00 O ATOM 197 CB ARG A 13 2.498 2.591 3.077 1.00 0.00 C ATOM 198 CG ARG A 13 3.274 3.288 4.197 1.00 0.00 C ATOM 199 CD ARG A 13 2.395 4.365 4.836 1.00 0.00 C ATOM 200 NE ARG A 13 1.353 3.613 5.588 1.00 0.00 N ATOM 201 CZ ARG A 13 0.848 4.115 6.681 1.00 0.00 C ATOM 202 NH1 ARG A 13 0.520 5.377 6.730 1.00 0.00 N ATOM 203 NH2 ARG A 13 0.673 3.354 7.728 1.00 0.00 N ATOM 0 H ARG A 13 1.609 1.530 1.131 1.00 0.00 H new ATOM 0 HA ARG A 13 3.988 3.061 1.549 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.724 3.253 2.690 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.995 1.706 3.465 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.580 2.560 4.949 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.184 3.736 3.798 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.975 5.006 5.499 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.948 5.010 4.080 1.00 0.00 H new ATOM 0 HE ARG A 13 1.034 2.706 5.249 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.658 5.972 5.913 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.125 5.768 7.585 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.931 2.368 7.691 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.278 3.746 8.583 1.00 0.00 H new ATOM 217 N SER A 14 4.123 0.102 2.986 1.00 0.00 N ATOM 218 CA SER A 14 5.115 -0.879 3.510 1.00 0.00 C ATOM 219 C SER A 14 6.170 -1.186 2.443 1.00 0.00 C ATOM 220 O SER A 14 7.347 -1.278 2.730 1.00 0.00 O ATOM 221 CB SER A 14 4.302 -2.130 3.835 1.00 0.00 C ATOM 222 OG SER A 14 4.304 -2.340 5.241 1.00 0.00 O ATOM 0 H SER A 14 3.147 -0.186 3.061 1.00 0.00 H new ATOM 0 HA SER A 14 5.647 -0.501 4.383 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.280 -2.017 3.474 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.726 -2.996 3.326 1.00 0.00 H new ATOM 0 HG SER A 14 3.781 -3.141 5.453 1.00 0.00 H new ATOM 228 N PHE A 15 5.757 -1.344 1.216 1.00 0.00 N ATOM 229 CA PHE A 15 6.738 -1.644 0.132 1.00 0.00 C ATOM 230 C PHE A 15 7.717 -0.480 -0.032 1.00 0.00 C ATOM 231 O PHE A 15 8.916 -0.667 -0.081 1.00 0.00 O ATOM 232 CB PHE A 15 5.891 -1.816 -1.130 1.00 0.00 C ATOM 233 CG PHE A 15 6.224 -3.136 -1.784 1.00 0.00 C ATOM 234 CD1 PHE A 15 7.536 -3.624 -1.746 1.00 0.00 C ATOM 235 CD2 PHE A 15 5.222 -3.871 -2.426 1.00 0.00 C ATOM 236 CE1 PHE A 15 7.845 -4.848 -2.353 1.00 0.00 C ATOM 237 CE2 PHE A 15 5.531 -5.095 -3.034 1.00 0.00 C ATOM 238 CZ PHE A 15 6.843 -5.582 -2.997 1.00 0.00 C ATOM 0 H PHE A 15 4.784 -1.279 0.916 1.00 0.00 H new ATOM 0 HA PHE A 15 7.334 -2.531 0.347 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.831 -1.780 -0.877 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.081 -0.996 -1.823 1.00 0.00 H new ATOM 0 HD1 PHE A 15 8.309 -3.057 -1.249 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.210 -3.495 -2.453 1.00 0.00 H new ATOM 0 HE1 PHE A 15 8.857 -5.225 -2.324 1.00 0.00 H new ATOM 0 HE2 PHE A 15 4.758 -5.662 -3.531 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.082 -6.525 -3.466 1.00 0.00 H new ATOM 248 N THR A 16 7.216 0.722 -0.119 1.00 0.00 N ATOM 249 CA THR A 16 8.120 1.897 -0.279 1.00 0.00 C ATOM 250 C THR A 16 9.049 2.019 0.932 1.00 0.00 C ATOM 251 O THR A 16 10.217 2.326 0.802 1.00 0.00 O ATOM 252 CB THR A 16 7.187 3.107 -0.365 1.00 0.00 C ATOM 253 OG1 THR A 16 6.568 3.135 -1.643 1.00 0.00 O ATOM 254 CG2 THR A 16 7.991 4.390 -0.155 1.00 0.00 C ATOM 0 H THR A 16 6.220 0.941 -0.086 1.00 0.00 H new ATOM 0 HA THR A 16 8.757 1.811 -1.159 1.00 0.00 H new ATOM 0 HB THR A 16 6.422 3.032 0.407 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.969 3.908 -1.699 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.325 5.251 -0.217 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.464 4.366 0.827 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.758 4.469 -0.925 1.00 0.00 H new ATOM 262 N GLN A 17 8.538 1.783 2.109 1.00 0.00 N ATOM 263 CA GLN A 17 9.393 1.886 3.327 1.00 0.00 C ATOM 264 C GLN A 17 10.458 0.787 3.320 1.00 0.00 C ATOM 265 O GLN A 17 11.640 1.053 3.414 1.00 0.00 O ATOM 266 CB GLN A 17 8.433 1.696 4.502 1.00 0.00 C ATOM 267 CG GLN A 17 9.235 1.481 5.787 1.00 0.00 C ATOM 268 CD GLN A 17 8.951 0.083 6.338 1.00 0.00 C ATOM 269 OE1 GLN A 17 7.897 -0.472 6.104 1.00 0.00 O ATOM 270 NE2 GLN A 17 9.854 -0.513 7.067 1.00 0.00 N ATOM 0 H GLN A 17 7.567 1.524 2.281 1.00 0.00 H new ATOM 0 HA GLN A 17 9.921 2.838 3.382 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.789 2.570 4.604 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.783 0.841 4.319 1.00 0.00 H new ATOM 0 HG2 GLN A 17 10.300 1.595 5.587 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.967 2.236 6.526 1.00 0.00 H new ATOM 0 HE21 GLN A 17 10.740 -0.047 7.264 1.00 0.00 H new ATOM 0 HE22 GLN A 17 9.674 -1.445 7.440 1.00 0.00 H new