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= -0.0519 K(o=-0.052,f=-1.3!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 89:sc= 0.623 USER MOD Single : A 17 GLN : amide:sc= -0.139 X(o=-0.14,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 76 N PHE A 7 -6.119 -1.255 2.340 1.00 0.00 N ATOM 77 CA PHE A 7 -5.120 -2.312 2.010 1.00 0.00 C ATOM 78 C PHE A 7 -4.108 -1.784 0.988 1.00 0.00 C ATOM 79 O PHE A 7 -2.913 -1.892 1.172 1.00 0.00 O ATOM 80 CB PHE A 7 -5.937 -3.458 1.412 1.00 0.00 C ATOM 81 CG PHE A 7 -5.849 -4.664 2.315 1.00 0.00 C ATOM 82 CD1 PHE A 7 -6.061 -4.526 3.692 1.00 0.00 C ATOM 83 CD2 PHE A 7 -5.556 -5.922 1.775 1.00 0.00 C ATOM 84 CE1 PHE A 7 -5.979 -5.644 4.529 1.00 0.00 C ATOM 85 CE2 PHE A 7 -5.473 -7.042 2.612 1.00 0.00 C ATOM 86 CZ PHE A 7 -5.685 -6.903 3.989 1.00 0.00 C ATOM 0 HA PHE A 7 -4.552 -2.630 2.884 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.977 -3.154 1.294 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.563 -3.706 0.419 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -6.288 -3.556 4.108 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.394 -6.029 0.713 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -6.142 -5.537 5.591 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -5.246 -8.012 2.196 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.622 -7.766 4.635 1.00 0.00 H new ATOM 96 N PHE A 8 -4.580 -1.213 -0.086 1.00 0.00 N ATOM 97 CA PHE A 8 -3.645 -0.679 -1.117 1.00 0.00 C ATOM 98 C PHE A 8 -2.648 0.291 -0.476 1.00 0.00 C ATOM 99 O PHE A 8 -1.449 0.142 -0.610 1.00 0.00 O ATOM 100 CB PHE A 8 -4.537 0.054 -2.119 1.00 0.00 C ATOM 101 CG PHE A 8 -4.199 -0.397 -3.519 1.00 0.00 C ATOM 102 CD1 PHE A 8 -4.216 -1.760 -3.839 1.00 0.00 C ATOM 103 CD2 PHE A 8 -3.869 0.547 -4.499 1.00 0.00 C ATOM 104 CE1 PHE A 8 -3.902 -2.178 -5.138 1.00 0.00 C ATOM 105 CE2 PHE A 8 -3.555 0.129 -5.797 1.00 0.00 C ATOM 106 CZ PHE A 8 -3.571 -1.234 -6.117 1.00 0.00 C ATOM 0 H PHE A 8 -5.571 -1.093 -0.294 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.060 -1.467 -1.592 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.586 -0.148 -1.904 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.395 1.131 -2.028 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -4.471 -2.489 -3.084 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.857 1.599 -4.253 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -3.915 -3.229 -5.385 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.300 0.858 -6.552 1.00 0.00 H new ATOM 0 HZ PHE A 8 -3.328 -1.557 -7.119 1.00 0.00 H new ATOM 116 N ARG A 9 -3.134 1.282 0.220 1.00 0.00 N ATOM 117 CA ARG A 9 -2.214 2.259 0.869 1.00 0.00 C ATOM 118 C ARG A 9 -1.215 1.527 1.770 1.00 0.00 C ATOM 119 O ARG A 9 -0.024 1.762 1.711 1.00 0.00 O ATOM 120 CB ARG A 9 -3.122 3.167 1.700 1.00 0.00 C ATOM 121 CG ARG A 9 -2.353 4.426 2.105 1.00 0.00 C ATOM 122 CD ARG A 9 -2.241 4.488 3.631 1.00 0.00 C ATOM 123 NE ARG A 9 -3.585 4.930 4.096 1.00 0.00 N ATOM 124 CZ ARG A 9 -3.782 5.196 5.358 1.00 0.00 C ATOM 125 NH1 ARG A 9 -2.784 5.569 6.112 1.00 0.00 N ATOM 126 NH2 ARG A 9 -4.979 5.089 5.868 1.00 0.00 N ATOM 0 H ARG A 9 -4.128 1.458 0.367 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.630 2.823 0.141 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.007 3.438 1.125 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.468 2.638 2.588 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.359 4.418 1.657 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.864 5.313 1.731 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.979 3.516 4.048 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.465 5.188 3.942 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.351 5.025 3.429 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.848 5.653 5.715 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.940 5.777 7.098 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.760 4.798 5.280 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.133 5.297 6.855 1.00 0.00 H new ATOM 140 N LEU A 10 -1.691 0.642 2.602 1.00 0.00 N ATOM 141 CA LEU A 10 -0.768 -0.103 3.506 1.00 0.00 C ATOM 142 C LEU A 10 0.301 -0.832 2.686 1.00 0.00 C ATOM 143 O LEU A 10 1.483 -0.707 2.939 1.00 0.00 O ATOM 144 CB LEU A 10 -1.658 -1.107 4.239 1.00 0.00 C ATOM 145 CG LEU A 10 -1.071 -1.394 5.623 1.00 0.00 C ATOM 146 CD1 LEU A 10 -1.362 -0.216 6.554 1.00 0.00 C ATOM 147 CD2 LEU A 10 -1.709 -2.662 6.193 1.00 0.00 C ATOM 0 H LEU A 10 -2.678 0.402 2.695 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.243 0.557 4.196 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.669 -0.710 4.336 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.732 -2.031 3.665 1.00 0.00 H new ATOM 0 HG LEU A 10 0.007 -1.534 5.539 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.944 -0.420 7.540 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.910 0.689 6.148 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.440 -0.077 6.638 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.292 -2.868 7.179 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.787 -2.521 6.277 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.504 -3.502 5.530 1.00 0.00 H new ATOM 159 N PHE A 11 -0.105 -1.590 1.705 1.00 0.00 N ATOM 160 CA PHE A 11 0.888 -2.324 0.869 1.00 0.00 C ATOM 161 C PHE A 11 1.877 -1.342 0.237 1.00 0.00 C ATOM 162 O PHE A 11 3.077 -1.496 0.347 1.00 0.00 O ATOM 163 CB PHE A 11 0.059 -3.021 -0.210 1.00 0.00 C ATOM 164 CG PHE A 11 0.034 -4.507 0.054 1.00 0.00 C ATOM 165 CD1 PHE A 11 1.230 -5.197 0.285 1.00 0.00 C ATOM 166 CD2 PHE A 11 -1.186 -5.196 0.069 1.00 0.00 C ATOM 167 CE1 PHE A 11 1.207 -6.575 0.530 1.00 0.00 C ATOM 168 CE2 PHE A 11 -1.208 -6.574 0.315 1.00 0.00 C ATOM 169 CZ PHE A 11 -0.012 -7.264 0.546 1.00 0.00 C ATOM 0 H PHE A 11 -1.081 -1.733 1.446 1.00 0.00 H new ATOM 0 HA PHE A 11 1.475 -3.033 1.453 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.956 -2.625 -0.216 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.484 -2.823 -1.194 1.00 0.00 H new ATOM 0 HD1 PHE A 11 2.170 -4.666 0.274 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.109 -4.664 -0.109 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.130 -7.107 0.707 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -2.148 -7.105 0.327 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.029 -8.327 0.736 1.00 0.00 H new ATOM 179 N ASN A 12 1.383 -0.332 -0.426 1.00 0.00 N ATOM 180 CA ASN A 12 2.296 0.660 -1.064 1.00 0.00 C ATOM 181 C ASN A 12 3.261 1.236 -0.025 1.00 0.00 C ATOM 182 O ASN A 12 4.448 1.344 -0.258 1.00 0.00 O ATOM 183 CB ASN A 12 1.376 1.753 -1.608 1.00 0.00 C ATOM 184 CG ASN A 12 2.152 2.633 -2.589 1.00 0.00 C ATOM 185 OD1 ASN A 12 2.998 2.151 -3.317 1.00 0.00 O ATOM 186 ND2 ASN A 12 1.898 3.911 -2.642 1.00 0.00 N ATOM 0 H ASN A 12 0.387 -0.151 -0.554 1.00 0.00 H new ATOM 0 HA ASN A 12 2.906 0.214 -1.849 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.517 1.305 -2.107 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.989 2.358 -0.788 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.409 4.506 -3.294 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.188 4.316 -2.031 1.00 0.00 H new ATOM 193 N ARG A 13 2.759 1.609 1.121 1.00 0.00 N ATOM 194 CA ARG A 13 3.647 2.178 2.175 1.00 0.00 C ATOM 195 C ARG A 13 4.658 1.127 2.639 1.00 0.00 C ATOM 196 O ARG A 13 5.846 1.373 2.691 1.00 0.00 O ATOM 197 CB ARG A 13 2.709 2.564 3.319 1.00 0.00 C ATOM 198 CG ARG A 13 1.981 3.863 2.966 1.00 0.00 C ATOM 199 CD ARG A 13 2.610 5.026 3.734 1.00 0.00 C ATOM 200 NE ARG A 13 2.165 6.250 3.012 1.00 0.00 N ATOM 201 CZ ARG A 13 3.013 7.212 2.773 1.00 0.00 C ATOM 202 NH1 ARG A 13 3.911 7.526 3.666 1.00 0.00 N ATOM 203 NH2 ARG A 13 2.964 7.861 1.642 1.00 0.00 N ATOM 0 H ARG A 13 1.773 1.544 1.373 1.00 0.00 H new ATOM 0 HA ARG A 13 4.221 3.032 1.814 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.987 1.767 3.496 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.276 2.691 4.241 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.042 4.046 1.893 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.923 3.779 3.215 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.279 5.038 4.772 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.697 4.949 3.747 1.00 0.00 H new ATOM 0 HE ARG A 13 1.196 6.336 2.704 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.950 7.019 4.550 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.574 8.278 3.480 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.262 7.616 0.944 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.628 8.613 1.456 1.00 0.00 H new ATOM 217 N SER A 14 4.195 -0.045 2.980 1.00 0.00 N ATOM 218 CA SER A 14 5.129 -1.112 3.441 1.00 0.00 C ATOM 219 C SER A 14 6.217 -1.352 2.391 1.00 0.00 C ATOM 220 O SER A 14 7.390 -1.420 2.702 1.00 0.00 O ATOM 221 CB SER A 14 4.259 -2.356 3.607 1.00 0.00 C ATOM 222 OG SER A 14 5.068 -3.517 3.465 1.00 0.00 O ATOM 0 H SER A 14 3.210 -0.310 2.959 1.00 0.00 H new ATOM 0 HA SER A 14 5.637 -0.845 4.368 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.779 -2.350 4.586 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.463 -2.360 2.862 1.00 0.00 H new ATOM 0 HG SER A 14 4.513 -4.318 3.573 1.00 0.00 H new ATOM 228 N PHE A 15 5.838 -1.482 1.149 1.00 0.00 N ATOM 229 CA PHE A 15 6.850 -1.719 0.081 1.00 0.00 C ATOM 230 C PHE A 15 7.766 -0.500 -0.060 1.00 0.00 C ATOM 231 O PHE A 15 8.973 -0.606 0.018 1.00 0.00 O ATOM 232 CB PHE A 15 6.037 -1.929 -1.197 1.00 0.00 C ATOM 233 CG PHE A 15 6.228 -3.343 -1.689 1.00 0.00 C ATOM 234 CD1 PHE A 15 5.568 -4.401 -1.053 1.00 0.00 C ATOM 235 CD2 PHE A 15 7.065 -3.596 -2.783 1.00 0.00 C ATOM 236 CE1 PHE A 15 5.745 -5.712 -1.509 1.00 0.00 C ATOM 237 CE2 PHE A 15 7.242 -4.908 -3.239 1.00 0.00 C ATOM 238 CZ PHE A 15 6.582 -5.965 -2.602 1.00 0.00 C ATOM 0 H PHE A 15 4.871 -1.434 0.828 1.00 0.00 H new ATOM 0 HA PHE A 15 7.490 -2.573 0.302 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.981 -1.739 -1.004 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.353 -1.220 -1.962 1.00 0.00 H new ATOM 0 HD1 PHE A 15 4.922 -4.205 -0.210 1.00 0.00 H new ATOM 0 HD2 PHE A 15 7.574 -2.780 -3.275 1.00 0.00 H new ATOM 0 HE1 PHE A 15 5.236 -6.528 -1.018 1.00 0.00 H new ATOM 0 HE2 PHE A 15 7.888 -5.104 -4.082 1.00 0.00 H new ATOM 0 HZ PHE A 15 6.719 -6.977 -2.954 1.00 0.00 H new ATOM 248 N THR A 16 7.200 0.659 -0.264 1.00 0.00 N ATOM 249 CA THR A 16 8.039 1.883 -0.409 1.00 0.00 C ATOM 250 C THR A 16 9.026 1.989 0.757 1.00 0.00 C ATOM 251 O THR A 16 10.182 2.317 0.576 1.00 0.00 O ATOM 252 CB THR A 16 7.047 3.048 -0.380 1.00 0.00 C ATOM 253 OG1 THR A 16 6.287 3.050 -1.580 1.00 0.00 O ATOM 254 CG2 THR A 16 7.811 4.368 -0.254 1.00 0.00 C ATOM 0 H THR A 16 6.194 0.811 -0.336 1.00 0.00 H new ATOM 0 HA THR A 16 8.630 1.873 -1.325 1.00 0.00 H new ATOM 0 HB THR A 16 6.378 2.936 0.473 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.489 2.493 -1.463 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.104 5.197 -0.233 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.393 4.365 0.667 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.481 4.483 -1.106 1.00 0.00 H new ATOM 262 N GLN A 17 8.579 1.714 1.952 1.00 0.00 N ATOM 263 CA GLN A 17 9.493 1.799 3.127 1.00 0.00 C ATOM 264 C GLN A 17 10.421 0.581 3.164 1.00 0.00 C ATOM 265 O GLN A 17 11.629 0.709 3.112 1.00 0.00 O ATOM 266 CB GLN A 17 8.570 1.806 4.346 1.00 0.00 C ATOM 267 CG GLN A 17 9.032 2.882 5.330 1.00 0.00 C ATOM 268 CD GLN A 17 8.786 4.266 4.725 1.00 0.00 C ATOM 269 OE1 GLN A 17 9.707 5.042 4.561 1.00 0.00 O ATOM 270 NE2 GLN A 17 7.575 4.610 4.384 1.00 0.00 N ATOM 0 H GLN A 17 7.622 1.434 2.166 1.00 0.00 H new ATOM 0 HA GLN A 17 10.130 2.683 3.092 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.543 1.998 4.036 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.580 0.829 4.828 1.00 0.00 H new ATOM 0 HG2 GLN A 17 8.493 2.784 6.272 1.00 0.00 H new ATOM 0 HG3 GLN A 17 10.091 2.754 5.554 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.802 3.959 4.522 1.00 0.00 H new ATOM 0 HE22 GLN A 17 7.401 5.530 3.980 1.00 0.00 H new