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= -0.581 K(o=-0.58,f=-2.5!) USER MOD Single : A 14 SER OG : rot -88:sc= -0.124 USER MOD Single : A 16 THR OG1 : rot 94:sc= 1.27 USER MOD Single : A 17 GLN : amide:sc= -0.67 K(o=-0.67,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 76 N PHE A 7 -6.099 -1.512 2.363 1.00 0.00 N ATOM 77 CA PHE A 7 -5.065 -2.540 2.053 1.00 0.00 C ATOM 78 C PHE A 7 -4.087 -2.006 1.003 1.00 0.00 C ATOM 79 O PHE A 7 -2.887 -2.026 1.191 1.00 0.00 O ATOM 80 CB PHE A 7 -5.845 -3.734 1.502 1.00 0.00 C ATOM 81 CG PHE A 7 -5.082 -5.007 1.780 1.00 0.00 C ATOM 82 CD1 PHE A 7 -3.685 -4.983 1.850 1.00 0.00 C ATOM 83 CD2 PHE A 7 -5.773 -6.209 1.970 1.00 0.00 C ATOM 84 CE1 PHE A 7 -2.977 -6.164 2.108 1.00 0.00 C ATOM 85 CE2 PHE A 7 -5.066 -7.390 2.229 1.00 0.00 C ATOM 86 CZ PHE A 7 -3.668 -7.367 2.297 1.00 0.00 C ATOM 0 HA PHE A 7 -4.475 -2.809 2.929 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.832 -3.781 1.963 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.999 -3.617 0.429 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.153 -4.055 1.705 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.852 -6.226 1.917 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.898 -6.147 2.161 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -5.599 -8.318 2.376 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.122 -8.278 2.495 1.00 0.00 H new ATOM 96 N PHE A 8 -4.591 -1.529 -0.102 1.00 0.00 N ATOM 97 CA PHE A 8 -3.690 -0.994 -1.163 1.00 0.00 C ATOM 98 C PHE A 8 -2.686 -0.010 -0.556 1.00 0.00 C ATOM 99 O PHE A 8 -1.489 -0.212 -0.619 1.00 0.00 O ATOM 100 CB PHE A 8 -4.616 -0.278 -2.146 1.00 0.00 C ATOM 101 CG PHE A 8 -3.796 0.339 -3.253 1.00 0.00 C ATOM 102 CD1 PHE A 8 -3.247 1.617 -3.090 1.00 0.00 C ATOM 103 CD2 PHE A 8 -3.584 -0.367 -4.443 1.00 0.00 C ATOM 104 CE1 PHE A 8 -2.487 2.188 -4.117 1.00 0.00 C ATOM 105 CE2 PHE A 8 -2.823 0.205 -5.470 1.00 0.00 C ATOM 106 CZ PHE A 8 -2.275 1.483 -5.307 1.00 0.00 C ATOM 0 H PHE A 8 -5.587 -1.486 -0.316 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.111 -1.780 -1.648 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.336 -0.982 -2.562 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.187 0.493 -1.629 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.410 2.162 -2.172 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -4.007 -1.353 -4.569 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -2.064 3.174 -3.991 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -2.659 -0.340 -6.388 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.689 1.925 -6.099 1.00 0.00 H new ATOM 116 N ARG A 9 -3.163 1.053 0.030 1.00 0.00 N ATOM 117 CA ARG A 9 -2.235 2.048 0.640 1.00 0.00 C ATOM 118 C ARG A 9 -1.273 1.352 1.606 1.00 0.00 C ATOM 119 O ARG A 9 -0.077 1.556 1.561 1.00 0.00 O ATOM 120 CB ARG A 9 -3.140 3.024 1.393 1.00 0.00 C ATOM 121 CG ARG A 9 -2.283 3.956 2.252 1.00 0.00 C ATOM 122 CD ARG A 9 -3.192 4.846 3.103 1.00 0.00 C ATOM 123 NE ARG A 9 -2.332 5.989 3.518 1.00 0.00 N ATOM 124 CZ ARG A 9 -2.685 6.741 4.524 1.00 0.00 C ATOM 125 NH1 ARG A 9 -3.918 6.721 4.951 1.00 0.00 N ATOM 126 NH2 ARG A 9 -1.807 7.512 5.103 1.00 0.00 N ATOM 0 H ARG A 9 -4.155 1.276 0.113 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.623 2.554 -0.107 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.733 3.606 0.687 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.841 2.475 2.022 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.624 3.372 2.894 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.646 4.571 1.616 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.056 5.188 2.533 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.575 4.306 3.969 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.466 6.184 3.015 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.605 6.118 4.498 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.195 7.309 5.737 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.843 7.528 4.769 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.084 8.100 5.889 1.00 0.00 H new ATOM 140 N LEU A 10 -1.787 0.530 2.480 1.00 0.00 N ATOM 141 CA LEU A 10 -0.902 -0.178 3.449 1.00 0.00 C ATOM 142 C LEU A 10 0.235 -0.885 2.705 1.00 0.00 C ATOM 143 O LEU A 10 1.398 -0.689 2.997 1.00 0.00 O ATOM 144 CB LEU A 10 -1.807 -1.198 4.140 1.00 0.00 C ATOM 145 CG LEU A 10 -0.978 -2.044 5.108 1.00 0.00 C ATOM 146 CD1 LEU A 10 -1.618 -2.009 6.496 1.00 0.00 C ATOM 147 CD2 LEU A 10 -0.929 -3.489 4.606 1.00 0.00 C ATOM 0 H LEU A 10 -2.781 0.318 2.565 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.440 0.504 4.162 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.604 -0.686 4.679 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.284 -1.838 3.398 1.00 0.00 H new ATOM 0 HG LEU A 10 0.034 -1.643 5.166 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.026 -2.612 7.185 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.654 -0.980 6.854 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.630 -2.410 6.440 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.339 -4.094 5.295 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.941 -3.889 4.549 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.472 -3.515 3.617 1.00 0.00 H new ATOM 159 N PHE A 11 -0.093 -1.708 1.746 1.00 0.00 N ATOM 160 CA PHE A 11 0.970 -2.427 0.985 1.00 0.00 C ATOM 161 C PHE A 11 1.911 -1.423 0.315 1.00 0.00 C ATOM 162 O PHE A 11 3.116 -1.501 0.448 1.00 0.00 O ATOM 163 CB PHE A 11 0.219 -3.244 -0.066 1.00 0.00 C ATOM 164 CG PHE A 11 1.018 -4.478 -0.411 1.00 0.00 C ATOM 165 CD1 PHE A 11 2.417 -4.442 -0.360 1.00 0.00 C ATOM 166 CD2 PHE A 11 0.362 -5.658 -0.782 1.00 0.00 C ATOM 167 CE1 PHE A 11 3.159 -5.586 -0.679 1.00 0.00 C ATOM 168 CE2 PHE A 11 1.104 -6.800 -1.102 1.00 0.00 C ATOM 169 CZ PHE A 11 2.502 -6.765 -1.050 1.00 0.00 C ATOM 0 H PHE A 11 -1.049 -1.914 1.457 1.00 0.00 H new ATOM 0 HA PHE A 11 1.585 -3.057 1.628 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.763 -3.528 0.312 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.055 -2.643 -0.960 1.00 0.00 H new ATOM 0 HD1 PHE A 11 2.924 -3.532 -0.075 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.717 -5.687 -0.821 1.00 0.00 H new ATOM 0 HE1 PHE A 11 4.238 -5.559 -0.639 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.597 -7.709 -1.389 1.00 0.00 H new ATOM 0 HZ PHE A 11 3.074 -7.647 -1.296 1.00 0.00 H new ATOM 179 N ASN A 12 1.370 -0.481 -0.408 1.00 0.00 N ATOM 180 CA ASN A 12 2.234 0.527 -1.087 1.00 0.00 C ATOM 181 C ASN A 12 3.173 1.188 -0.073 1.00 0.00 C ATOM 182 O ASN A 12 4.369 1.264 -0.278 1.00 0.00 O ATOM 183 CB ASN A 12 1.263 1.555 -1.667 1.00 0.00 C ATOM 184 CG ASN A 12 2.042 2.597 -2.473 1.00 0.00 C ATOM 185 OD1 ASN A 12 2.880 3.294 -1.936 1.00 0.00 O ATOM 186 ND2 ASN A 12 1.800 2.733 -3.748 1.00 0.00 N ATOM 0 H ASN A 12 0.368 -0.365 -0.558 1.00 0.00 H new ATOM 0 HA ASN A 12 2.862 0.080 -1.857 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.531 1.060 -2.305 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.709 2.041 -0.864 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.314 3.424 -4.294 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.097 2.148 -4.199 1.00 0.00 H new ATOM 193 N ARG A 13 2.642 1.666 1.018 1.00 0.00 N ATOM 194 CA ARG A 13 3.505 2.321 2.042 1.00 0.00 C ATOM 195 C ARG A 13 4.551 1.332 2.564 1.00 0.00 C ATOM 196 O ARG A 13 5.738 1.584 2.512 1.00 0.00 O ATOM 197 CB ARG A 13 2.547 2.731 3.163 1.00 0.00 C ATOM 198 CG ARG A 13 2.306 4.240 3.102 1.00 0.00 C ATOM 199 CD ARG A 13 3.451 4.970 3.806 1.00 0.00 C ATOM 200 NE ARG A 13 3.031 6.398 3.842 1.00 0.00 N ATOM 201 CZ ARG A 13 3.503 7.241 2.963 1.00 0.00 C ATOM 202 NH1 ARG A 13 2.952 7.328 1.783 1.00 0.00 N ATOM 203 NH2 ARG A 13 4.525 7.994 3.264 1.00 0.00 N ATOM 0 H ARG A 13 1.648 1.632 1.245 1.00 0.00 H new ATOM 0 HA ARG A 13 4.050 3.175 1.638 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.602 2.197 3.062 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.966 2.458 4.132 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.237 4.566 2.064 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.357 4.487 3.578 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.610 4.579 4.811 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.389 4.848 3.265 1.00 0.00 H new ATOM 0 HE ARG A 13 2.374 6.718 4.554 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.154 6.738 1.548 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.320 7.986 1.096 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.956 7.924 4.186 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.893 8.652 2.577 1.00 0.00 H new ATOM 217 N SER A 14 4.118 0.208 3.067 1.00 0.00 N ATOM 218 CA SER A 14 5.088 -0.796 3.591 1.00 0.00 C ATOM 219 C SER A 14 6.109 -1.161 2.509 1.00 0.00 C ATOM 220 O SER A 14 7.293 -1.261 2.768 1.00 0.00 O ATOM 221 CB SER A 14 4.240 -2.012 3.959 1.00 0.00 C ATOM 222 OG SER A 14 3.440 -2.381 2.842 1.00 0.00 O ATOM 0 H SER A 14 3.136 -0.058 3.138 1.00 0.00 H new ATOM 0 HA SER A 14 5.651 -0.419 4.444 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.882 -2.843 4.252 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.606 -1.782 4.815 1.00 0.00 H new ATOM 0 HG SER A 14 2.594 -1.887 2.868 1.00 0.00 H new ATOM 228 N PHE A 15 5.660 -1.359 1.300 1.00 0.00 N ATOM 229 CA PHE A 15 6.606 -1.717 0.204 1.00 0.00 C ATOM 230 C PHE A 15 7.611 -0.584 -0.018 1.00 0.00 C ATOM 231 O PHE A 15 8.799 -0.810 -0.142 1.00 0.00 O ATOM 232 CB PHE A 15 5.726 -1.904 -1.032 1.00 0.00 C ATOM 233 CG PHE A 15 6.333 -2.956 -1.929 1.00 0.00 C ATOM 234 CD1 PHE A 15 7.722 -3.128 -1.965 1.00 0.00 C ATOM 235 CD2 PHE A 15 5.507 -3.762 -2.721 1.00 0.00 C ATOM 236 CE1 PHE A 15 8.285 -4.104 -2.797 1.00 0.00 C ATOM 237 CE2 PHE A 15 6.070 -4.738 -3.552 1.00 0.00 C ATOM 238 CZ PHE A 15 7.458 -4.909 -3.590 1.00 0.00 C ATOM 0 H PHE A 15 4.681 -1.289 1.023 1.00 0.00 H new ATOM 0 HA PHE A 15 7.184 -2.613 0.432 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.721 -2.201 -0.734 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.633 -0.961 -1.571 1.00 0.00 H new ATOM 0 HD1 PHE A 15 8.359 -2.508 -1.351 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.435 -3.631 -2.691 1.00 0.00 H new ATOM 0 HE1 PHE A 15 9.357 -4.236 -2.827 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.433 -5.359 -4.164 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.892 -5.662 -4.231 1.00 0.00 H new ATOM 248 N THR A 16 7.146 0.634 -0.070 1.00 0.00 N ATOM 249 CA THR A 16 8.075 1.779 -0.286 1.00 0.00 C ATOM 250 C THR A 16 9.048 1.899 0.891 1.00 0.00 C ATOM 251 O THR A 16 10.228 2.132 0.712 1.00 0.00 O ATOM 252 CB THR A 16 7.174 3.013 -0.362 1.00 0.00 C ATOM 253 OG1 THR A 16 6.165 2.798 -1.340 1.00 0.00 O ATOM 254 CG2 THR A 16 8.009 4.235 -0.747 1.00 0.00 C ATOM 0 H THR A 16 6.162 0.886 0.028 1.00 0.00 H new ATOM 0 HA THR A 16 8.677 1.657 -1.187 1.00 0.00 H new ATOM 0 HB THR A 16 6.710 3.186 0.609 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.361 2.443 -0.907 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.365 5.113 -0.801 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.783 4.398 0.003 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.474 4.066 -1.718 1.00 0.00 H new ATOM 262 N GLN A 17 8.564 1.740 2.093 1.00 0.00 N ATOM 263 CA GLN A 17 9.462 1.844 3.278 1.00 0.00 C ATOM 264 C GLN A 17 10.480 0.700 3.274 1.00 0.00 C ATOM 265 O GLN A 17 11.665 0.912 3.432 1.00 0.00 O ATOM 266 CB GLN A 17 8.534 1.733 4.488 1.00 0.00 C ATOM 267 CG GLN A 17 9.288 2.155 5.751 1.00 0.00 C ATOM 268 CD GLN A 17 8.289 2.632 6.806 1.00 0.00 C ATOM 269 OE1 GLN A 17 8.372 2.248 7.956 1.00 0.00 O ATOM 270 NE2 GLN A 17 7.341 3.461 6.463 1.00 0.00 N ATOM 0 H GLN A 17 7.586 1.543 2.305 1.00 0.00 H new ATOM 0 HA GLN A 17 10.031 2.774 3.285 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.658 2.366 4.347 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.175 0.709 4.591 1.00 0.00 H new ATOM 0 HG2 GLN A 17 9.869 1.318 6.137 1.00 0.00 H new ATOM 0 HG3 GLN A 17 9.994 2.952 5.517 1.00 0.00 H new ATOM 0 HE21 GLN A 17 7.270 3.784 5.498 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.671 3.786 7.160 1.00 0.00 H new