USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 97 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 8 LYS NZ :NH3+ -162:sc= -0.0506 (180deg=-0.605) USER MOD Single : A 18 ASN : amide:sc= -8.87! C(o=-8.9!,f=-4.2!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 8.905 1.054 6.310 1.00 0.00 N ATOM 60 CA LEU A 5 8.889 1.740 4.991 1.00 0.00 C ATOM 61 C LEU A 5 10.292 2.259 4.674 1.00 0.00 C ATOM 62 O LEU A 5 10.647 2.462 3.530 1.00 0.00 O ATOM 63 CB LEU A 5 7.909 2.913 5.039 1.00 0.00 C ATOM 64 CG LEU A 5 6.490 2.388 5.265 1.00 0.00 C ATOM 65 CD1 LEU A 5 6.349 1.895 6.707 1.00 0.00 C ATOM 66 CD2 LEU A 5 5.487 3.515 5.011 1.00 0.00 C ATOM 0 HA LEU A 5 8.576 1.038 4.218 1.00 0.00 H new ATOM 0 HB2 LEU A 5 8.186 3.598 5.840 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.955 3.477 4.107 1.00 0.00 H new ATOM 0 HG LEU A 5 6.294 1.563 4.580 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.338 1.521 6.867 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.065 1.094 6.889 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.544 2.719 7.394 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.475 3.144 5.171 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.684 4.339 5.697 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.586 3.866 3.984 1.00 0.00 H new ATOM 78 N ALA A 6 11.096 2.473 5.680 1.00 0.00 N ATOM 79 CA ALA A 6 12.480 2.976 5.429 1.00 0.00 C ATOM 80 C ALA A 6 13.396 1.793 5.113 1.00 0.00 C ATOM 81 O ALA A 6 14.379 1.929 4.412 1.00 0.00 O ATOM 82 CB ALA A 6 13.012 3.723 6.659 1.00 0.00 C ATOM 0 H ALA A 6 10.858 2.323 6.660 1.00 0.00 H new ATOM 0 HA ALA A 6 12.459 3.666 4.585 1.00 0.00 H new ATOM 0 HB1 ALA A 6 14.021 4.082 6.458 1.00 0.00 H new ATOM 0 HB2 ALA A 6 12.362 4.570 6.879 1.00 0.00 H new ATOM 0 HB3 ALA A 6 13.031 3.048 7.515 1.00 0.00 H new ATOM 105 N LYS A 8 12.477 -0.834 3.399 1.00 0.00 N ATOM 106 CA LYS A 8 12.179 -1.274 2.007 1.00 0.00 C ATOM 107 C LYS A 8 12.745 -0.251 1.017 1.00 0.00 C ATOM 108 O LYS A 8 13.155 -0.594 -0.074 1.00 0.00 O ATOM 109 CB LYS A 8 10.666 -1.406 1.811 1.00 0.00 C ATOM 110 CG LYS A 8 10.176 -2.706 2.450 1.00 0.00 C ATOM 111 CD LYS A 8 8.677 -2.869 2.191 1.00 0.00 C ATOM 112 CE LYS A 8 8.169 -4.125 2.898 1.00 0.00 C ATOM 113 NZ LYS A 8 8.915 -5.314 2.399 1.00 0.00 N1+ ATOM 0 HA LYS A 8 12.642 -2.245 1.830 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.156 -0.554 2.260 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.425 -1.398 0.748 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.721 -3.555 2.037 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.371 -2.693 3.522 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.138 -1.993 2.552 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.488 -2.941 1.120 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.300 -4.026 3.976 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.101 -4.250 2.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.387 -6.179 2.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.027 -5.246 1.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.853 -5.349 2.847 1.00 0.00 H new ATOM 127 N ALA A 9 12.786 1.002 1.390 1.00 0.00 N ATOM 128 CA ALA A 9 13.342 2.031 0.470 1.00 0.00 C ATOM 129 C ALA A 9 14.864 2.023 0.595 1.00 0.00 C ATOM 130 O ALA A 9 15.579 2.192 -0.372 1.00 0.00 O ATOM 131 CB ALA A 9 12.802 3.411 0.855 1.00 0.00 C ATOM 0 H ALA A 9 12.459 1.354 2.290 1.00 0.00 H new ATOM 0 HA ALA A 9 13.050 1.810 -0.557 1.00 0.00 H new ATOM 0 HB1 ALA A 9 13.211 4.163 0.180 1.00 0.00 H new ATOM 0 HB2 ALA A 9 11.714 3.410 0.781 1.00 0.00 H new ATOM 0 HB3 ALA A 9 13.096 3.644 1.878 1.00 0.00 H new ATOM 137 N ALA A 10 15.365 1.810 1.781 1.00 0.00 N ATOM 138 CA ALA A 10 16.840 1.775 1.970 1.00 0.00 C ATOM 139 C ALA A 10 17.422 0.662 1.100 1.00 0.00 C ATOM 140 O ALA A 10 18.526 0.764 0.599 1.00 0.00 O ATOM 141 CB ALA A 10 17.165 1.501 3.440 1.00 0.00 C ATOM 0 H ALA A 10 14.815 1.659 2.627 1.00 0.00 H new ATOM 0 HA ALA A 10 17.272 2.734 1.683 1.00 0.00 H new ATOM 0 HB1 ALA A 10 18.246 1.476 3.575 1.00 0.00 H new ATOM 0 HB2 ALA A 10 16.740 2.291 4.060 1.00 0.00 H new ATOM 0 HB3 ALA A 10 16.740 0.541 3.734 1.00 0.00 H new ATOM 164 N PHE A 12 15.863 -0.855 -1.866 1.00 0.00 N ATOM 165 CA PHE A 12 15.714 -0.471 -3.308 1.00 0.00 C ATOM 166 C PHE A 12 16.818 0.534 -3.635 1.00 0.00 C ATOM 167 O PHE A 12 17.307 0.597 -4.746 1.00 0.00 O ATOM 168 CB PHE A 12 14.326 0.155 -3.586 1.00 0.00 C ATOM 169 CG PHE A 12 13.229 -0.737 -3.002 1.00 0.00 C ATOM 170 CD1 PHE A 12 13.305 -2.139 -3.117 1.00 0.00 C ATOM 171 CD2 PHE A 12 12.124 -0.163 -2.347 1.00 0.00 C ATOM 172 CE1 PHE A 12 12.293 -2.946 -2.584 1.00 0.00 C ATOM 173 CE2 PHE A 12 11.117 -0.977 -1.816 1.00 0.00 C ATOM 174 CZ PHE A 12 11.202 -2.367 -1.934 1.00 0.00 C ATOM 0 HA PHE A 12 15.797 -1.359 -3.934 1.00 0.00 H new ATOM 0 HB2 PHE A 12 14.271 1.150 -3.145 1.00 0.00 H new ATOM 0 HB3 PHE A 12 14.178 0.273 -4.660 1.00 0.00 H new ATOM 0 HD1 PHE A 12 14.147 -2.593 -3.618 1.00 0.00 H new ATOM 0 HD2 PHE A 12 12.053 0.911 -2.254 1.00 0.00 H new ATOM 0 HE1 PHE A 12 12.357 -4.020 -2.676 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.272 -0.530 -1.314 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.424 -2.993 -1.522 1.00 0.00 H new ATOM 184 N ALA A 13 17.240 1.303 -2.664 1.00 0.00 N ATOM 185 CA ALA A 13 18.344 2.280 -2.924 1.00 0.00 C ATOM 186 C ALA A 13 19.600 1.500 -3.331 1.00 0.00 C ATOM 187 O ALA A 13 20.165 1.722 -4.384 1.00 0.00 O ATOM 188 CB ALA A 13 18.644 3.108 -1.665 1.00 0.00 C ATOM 0 H ALA A 13 16.874 1.299 -1.712 1.00 0.00 H new ATOM 0 HA ALA A 13 18.041 2.961 -3.720 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.449 3.812 -1.876 1.00 0.00 H new ATOM 0 HB2 ALA A 13 17.750 3.657 -1.369 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.946 2.443 -0.856 1.00 0.00 H new ATOM 194 N ARG A 14 20.038 0.580 -2.507 1.00 0.00 N ATOM 195 CA ARG A 14 21.247 -0.220 -2.850 1.00 0.00 C ATOM 196 C ARG A 14 21.153 -0.700 -4.301 1.00 0.00 C ATOM 197 O ARG A 14 22.109 -0.634 -5.047 1.00 0.00 O ATOM 198 CB ARG A 14 21.320 -1.435 -1.920 1.00 0.00 C ATOM 199 CG ARG A 14 21.406 -0.967 -0.465 1.00 0.00 C ATOM 200 CD ARG A 14 22.717 -0.210 -0.244 1.00 0.00 C ATOM 201 NE ARG A 14 23.084 -0.275 1.199 1.00 0.00 N ATOM 202 CZ ARG A 14 23.300 -1.433 1.764 1.00 0.00 C ATOM 203 NH1 ARG A 14 23.732 -2.436 1.049 1.00 0.00 N1+ ATOM 204 NH2 ARG A 14 23.084 -1.587 3.041 1.00 0.00 N ATOM 0 H ARG A 14 19.608 0.351 -1.611 1.00 0.00 H new ATOM 0 HA ARG A 14 22.139 0.395 -2.731 1.00 0.00 H new ATOM 0 HB2 ARG A 14 20.441 -2.064 -2.058 1.00 0.00 H new ATOM 0 HB3 ARG A 14 22.190 -2.043 -2.168 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.559 -0.323 -0.229 1.00 0.00 H new ATOM 0 HG3 ARG A 14 21.352 -1.824 0.207 1.00 0.00 H new ATOM 0 HD2 ARG A 14 23.509 -0.646 -0.853 1.00 0.00 H new ATOM 0 HD3 ARG A 14 22.608 0.828 -0.557 1.00 0.00 H new ATOM 0 HE ARG A 14 23.166 0.583 1.744 1.00 0.00 H new ATOM 0 HH11 ARG A 14 23.901 -2.315 0.050 1.00 0.00 H new ATOM 0 HH12 ARG A 14 23.901 -3.341 1.489 1.00 0.00 H new ATOM 0 HH21 ARG A 14 22.746 -0.803 3.599 1.00 0.00 H new ATOM 0 HH22 ARG A 14 23.253 -2.491 3.481 1.00 0.00 H new ATOM 235 N LEU A 16 19.211 0.646 -6.514 1.00 0.00 N ATOM 236 CA LEU A 16 19.010 1.857 -7.358 1.00 0.00 C ATOM 237 C LEU A 16 20.369 2.331 -7.874 1.00 0.00 C ATOM 238 O LEU A 16 20.576 2.484 -9.061 1.00 0.00 O ATOM 239 CB LEU A 16 18.367 2.963 -6.510 1.00 0.00 C ATOM 240 CG LEU A 16 17.683 4.007 -7.407 1.00 0.00 C ATOM 241 CD1 LEU A 16 18.572 4.337 -8.609 1.00 0.00 C ATOM 242 CD2 LEU A 16 16.336 3.465 -7.896 1.00 0.00 C ATOM 0 HA LEU A 16 18.359 1.623 -8.200 1.00 0.00 H new ATOM 0 HB2 LEU A 16 17.636 2.527 -5.828 1.00 0.00 H new ATOM 0 HB3 LEU A 16 19.127 3.446 -5.896 1.00 0.00 H new ATOM 0 HG LEU A 16 17.520 4.916 -6.828 1.00 0.00 H new ATOM 0 HD11 LEU A 16 18.076 5.078 -9.236 1.00 0.00 H new ATOM 0 HD12 LEU A 16 19.524 4.737 -8.259 1.00 0.00 H new ATOM 0 HD13 LEU A 16 18.751 3.432 -9.189 1.00 0.00 H new ATOM 0 HD21 LEU A 16 15.854 4.208 -8.532 1.00 0.00 H new ATOM 0 HD22 LEU A 16 16.497 2.550 -8.466 1.00 0.00 H new ATOM 0 HD23 LEU A 16 15.697 3.251 -7.039 1.00 0.00 H new ATOM 254 N ALA A 17 21.300 2.561 -6.989 1.00 0.00 N ATOM 255 CA ALA A 17 22.647 3.022 -7.426 1.00 0.00 C ATOM 256 C ALA A 17 23.189 2.071 -8.495 1.00 0.00 C ATOM 257 O ALA A 17 23.977 2.452 -9.338 1.00 0.00 O ATOM 258 CB ALA A 17 23.596 3.030 -6.224 1.00 0.00 C ATOM 0 H ALA A 17 21.185 2.449 -5.982 1.00 0.00 H new ATOM 0 HA ALA A 17 22.572 4.028 -7.838 1.00 0.00 H new ATOM 0 HB1 ALA A 17 24.583 3.367 -6.542 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.210 3.705 -5.460 1.00 0.00 H new ATOM 0 HB3 ALA A 17 23.671 2.023 -5.813 1.00 0.00 H new ATOM 264 N ASN A 18 22.774 0.835 -8.466 1.00 0.00 N ATOM 265 CA ASN A 18 23.270 -0.142 -9.484 1.00 0.00 C ATOM 266 C ASN A 18 22.422 -0.039 -10.753 1.00 0.00 C ATOM 267 O ASN A 18 22.449 -0.909 -11.599 1.00 0.00 O ATOM 268 CB ASN A 18 23.179 -1.567 -8.928 1.00 0.00 C ATOM 269 CG ASN A 18 23.318 -1.535 -7.405 1.00 0.00 C ATOM 270 OD1 ASN A 18 23.014 -2.503 -6.736 1.00 0.00 O ATOM 271 ND2 ASN A 18 23.778 -0.460 -6.825 1.00 0.00 N ATOM 0 H ASN A 18 22.115 0.457 -7.785 1.00 0.00 H new ATOM 0 HA ASN A 18 24.309 0.088 -9.719 1.00 0.00 H new ATOM 0 HB2 ASN A 18 22.226 -2.016 -9.207 1.00 0.00 H new ATOM 0 HB3 ASN A 18 23.963 -2.188 -9.362 1.00 0.00 H new ATOM 0 HD21 ASN A 18 23.882 -0.433 -5.811 1.00 0.00 H new ATOM 0 HD22 ASN A 18 24.033 0.353 -7.386 1.00 0.00 H new ATOM 278 N TYR A 19 21.672 1.019 -10.895 1.00 0.00 N ATOM 279 CA TYR A 19 20.832 1.174 -12.110 1.00 0.00 C ATOM 280 C TYR A 19 21.682 1.745 -13.246 1.00 0.00 C ATOM 281 O TYR A 19 21.358 1.590 -14.406 1.00 0.00 O ATOM 282 CB TYR A 19 19.677 2.125 -11.803 1.00 0.00 C ATOM 283 CG TYR A 19 19.164 2.715 -13.089 1.00 0.00 C ATOM 284 CD1 TYR A 19 19.902 3.705 -13.747 1.00 0.00 C ATOM 285 CD2 TYR A 19 17.952 2.272 -13.625 1.00 0.00 C ATOM 286 CE1 TYR A 19 19.426 4.253 -14.944 1.00 0.00 C ATOM 287 CE2 TYR A 19 17.474 2.818 -14.822 1.00 0.00 C ATOM 288 CZ TYR A 19 18.211 3.810 -15.482 1.00 0.00 C ATOM 289 OH TYR A 19 17.742 4.349 -16.662 1.00 0.00 O ATOM 0 H TYR A 19 21.606 1.782 -10.221 1.00 0.00 H new ATOM 0 HA TYR A 19 20.435 0.204 -12.410 1.00 0.00 H new ATOM 0 HB2 TYR A 19 18.877 1.591 -11.290 1.00 0.00 H new ATOM 0 HB3 TYR A 19 20.011 2.918 -11.134 1.00 0.00 H new ATOM 0 HD1 TYR A 19 20.839 4.046 -13.332 1.00 0.00 H new ATOM 0 HD2 TYR A 19 17.384 1.508 -13.115 1.00 0.00 H new ATOM 0 HE1 TYR A 19 19.995 5.017 -15.452 1.00 0.00 H new ATOM 0 HE2 TYR A 19 16.538 2.475 -15.237 1.00 0.00 H new ATOM 0 HH TYR A 19 16.887 3.930 -16.896 1.00 0.00 H new