USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 107 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -1.07! C(o=-1.1!,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 19 N LYS A 3 -5.032 -3.786 -0.738 1.00 0.00 N ATOM 20 CA LYS A 3 -3.627 -4.004 -1.063 1.00 0.00 C ATOM 21 C LYS A 3 -2.730 -3.382 0.002 1.00 0.00 C ATOM 22 O LYS A 3 -2.051 -4.090 0.745 1.00 0.00 O ATOM 23 CB LYS A 3 -3.304 -3.390 -2.427 1.00 0.00 C ATOM 24 CG LYS A 3 -4.183 -4.035 -3.500 1.00 0.00 C ATOM 25 CD LYS A 3 -5.220 -3.022 -3.987 1.00 0.00 C ATOM 26 CE LYS A 3 -6.142 -3.687 -5.012 1.00 0.00 C ATOM 27 NZ LYS A 3 -7.186 -2.716 -5.445 1.00 0.00 N ATOM 0 HA LYS A 3 -3.443 -5.078 -1.096 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.474 -2.314 -2.402 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.251 -3.541 -2.665 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.568 -4.372 -4.335 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -4.682 -4.916 -3.096 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.804 -2.650 -3.145 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.722 -2.162 -4.434 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.564 -4.023 -5.873 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -6.610 -4.570 -4.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.813 -3.168 -6.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.744 -2.416 -4.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.731 -1.886 -5.876 1.00 0.00 H new ATOM 41 N ARG A 4 -2.732 -2.055 0.069 1.00 0.00 N ATOM 42 CA ARG A 4 -1.915 -1.346 1.048 1.00 0.00 C ATOM 43 C ARG A 4 -0.506 -1.928 1.094 1.00 0.00 C ATOM 44 O ARG A 4 -0.260 -2.930 1.765 1.00 0.00 O ATOM 45 CB ARG A 4 -2.555 -1.442 2.433 1.00 0.00 C ATOM 46 CG ARG A 4 -1.809 -0.529 3.407 1.00 0.00 C ATOM 47 CD ARG A 4 -1.381 -1.332 4.636 1.00 0.00 C ATOM 48 NE ARG A 4 -2.530 -2.013 5.221 1.00 0.00 N ATOM 49 CZ ARG A 4 -2.376 -3.084 5.991 1.00 0.00 C ATOM 50 NH1 ARG A 4 -3.421 -3.675 6.505 1.00 0.00 N ATOM 51 NH2 ARG A 4 -1.180 -3.546 6.234 1.00 0.00 N ATOM 0 H ARG A 4 -3.286 -1.452 -0.539 1.00 0.00 H new ATOM 0 HA ARG A 4 -1.853 -0.299 0.750 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.605 -1.154 2.380 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -2.524 -2.472 2.788 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -0.935 -0.097 2.920 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.449 0.301 3.707 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -0.621 -2.062 4.356 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -0.929 -0.668 5.373 1.00 0.00 H new ATOM 0 HE ARG A 4 -3.469 -1.660 5.035 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.356 -3.314 6.315 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.302 -4.498 7.096 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -0.364 -3.085 5.833 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -1.061 -4.369 6.825 1.00 0.00 H new ATOM 65 N PHE A 5 0.412 -1.288 0.374 1.00 0.00 N ATOM 66 CA PHE A 5 1.799 -1.740 0.332 1.00 0.00 C ATOM 67 C PHE A 5 2.727 -0.654 0.866 1.00 0.00 C ATOM 68 O PHE A 5 2.702 0.482 0.394 1.00 0.00 O ATOM 69 CB PHE A 5 2.187 -2.085 -1.107 1.00 0.00 C ATOM 70 CG PHE A 5 2.692 -3.506 -1.166 1.00 0.00 C ATOM 71 CD1 PHE A 5 4.009 -3.797 -0.791 1.00 0.00 C ATOM 72 CD2 PHE A 5 1.842 -4.532 -1.596 1.00 0.00 C ATOM 73 CE1 PHE A 5 4.477 -5.116 -0.846 1.00 0.00 C ATOM 74 CE2 PHE A 5 2.312 -5.851 -1.652 1.00 0.00 C ATOM 75 CZ PHE A 5 3.628 -6.142 -1.277 1.00 0.00 C ATOM 0 H PHE A 5 0.221 -0.457 -0.186 1.00 0.00 H new ATOM 0 HA PHE A 5 1.897 -2.627 0.958 1.00 0.00 H new ATOM 0 HB2 PHE A 5 1.326 -1.966 -1.765 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.957 -1.399 -1.462 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.664 -3.005 -0.459 1.00 0.00 H new ATOM 0 HD2 PHE A 5 0.826 -4.307 -1.884 1.00 0.00 H new ATOM 0 HE1 PHE A 5 5.493 -5.341 -0.556 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.658 -6.643 -1.985 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.989 -7.159 -1.320 1.00 0.00 H new ATOM 85 N ARG A 6 3.544 -1.013 1.851 1.00 0.00 N ATOM 86 CA ARG A 6 4.479 -0.061 2.444 1.00 0.00 C ATOM 87 C ARG A 6 5.862 -0.686 2.585 1.00 0.00 C ATOM 88 O ARG A 6 6.129 -1.423 3.534 1.00 0.00 O ATOM 89 CB ARG A 6 3.974 0.378 3.820 1.00 0.00 C ATOM 90 CG ARG A 6 4.944 1.398 4.420 1.00 0.00 C ATOM 91 CD ARG A 6 4.234 2.199 5.513 1.00 0.00 C ATOM 92 NE ARG A 6 3.111 1.437 6.049 1.00 0.00 N ATOM 93 CZ ARG A 6 3.296 0.500 6.973 1.00 0.00 C ATOM 94 NH1 ARG A 6 2.275 -0.169 7.436 1.00 0.00 N ATOM 95 NH2 ARG A 6 4.497 0.248 7.417 1.00 0.00 N ATOM 0 H ARG A 6 3.579 -1.949 2.254 1.00 0.00 H new ATOM 0 HA ARG A 6 4.550 0.807 1.788 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.979 0.815 3.731 1.00 0.00 H new ATOM 0 HB3 ARG A 6 3.885 -0.486 4.479 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.813 0.888 4.835 1.00 0.00 H new ATOM 0 HG3 ARG A 6 5.309 2.069 3.642 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.935 2.438 6.313 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.879 3.146 5.107 1.00 0.00 H new ATOM 0 HE ARG A 6 2.168 1.627 5.709 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.336 0.028 7.088 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.416 -0.888 8.145 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.295 0.770 7.055 1.00 0.00 H new ATOM 0 HH22 ARG A 6 4.638 -0.471 8.126 1.00 0.00 H new ATOM 109 N PHE A 7 6.740 -0.388 1.632 1.00 0.00 N ATOM 110 CA PHE A 7 8.094 -0.928 1.658 1.00 0.00 C ATOM 111 C PHE A 7 9.027 -0.125 0.740 1.00 0.00 C ATOM 112 O PHE A 7 9.627 -0.688 -0.176 1.00 0.00 O ATOM 113 CB PHE A 7 8.070 -2.391 1.207 1.00 0.00 C ATOM 114 CG PHE A 7 9.262 -3.115 1.786 1.00 0.00 C ATOM 115 CD1 PHE A 7 9.308 -3.402 3.156 1.00 0.00 C ATOM 116 CD2 PHE A 7 10.322 -3.498 0.956 1.00 0.00 C ATOM 117 CE1 PHE A 7 10.412 -4.071 3.695 1.00 0.00 C ATOM 118 CE2 PHE A 7 11.426 -4.168 1.495 1.00 0.00 C ATOM 119 CZ PHE A 7 11.472 -4.455 2.864 1.00 0.00 C ATOM 0 H PHE A 7 6.540 0.220 0.838 1.00 0.00 H new ATOM 0 HA PHE A 7 8.471 -0.858 2.678 1.00 0.00 H new ATOM 0 HB2 PHE A 7 7.147 -2.869 1.534 1.00 0.00 H new ATOM 0 HB3 PHE A 7 8.090 -2.448 0.119 1.00 0.00 H new ATOM 0 HD1 PHE A 7 8.490 -3.107 3.797 1.00 0.00 H new ATOM 0 HD2 PHE A 7 10.288 -3.276 -0.100 1.00 0.00 H new ATOM 0 HE1 PHE A 7 10.447 -4.291 4.752 1.00 0.00 H new ATOM 0 HE2 PHE A 7 12.243 -4.464 0.854 1.00 0.00 H new ATOM 0 HZ PHE A 7 12.324 -4.972 3.279 1.00 0.00 H new ATOM 143 N PRO A 9 10.300 2.026 -2.355 1.00 0.00 N ATOM 144 CA PRO A 9 9.815 2.198 -3.755 1.00 0.00 C ATOM 145 C PRO A 9 8.486 1.490 -4.003 1.00 0.00 C ATOM 146 O PRO A 9 7.853 1.687 -5.039 1.00 0.00 O ATOM 147 CB PRO A 9 10.928 1.588 -4.607 1.00 0.00 C ATOM 148 CG PRO A 9 12.167 1.723 -3.788 1.00 0.00 C ATOM 149 CD PRO A 9 11.732 1.668 -2.323 1.00 0.00 C ATOM 0 HA PRO A 9 9.620 3.245 -3.989 1.00 0.00 H new ATOM 0 HB2 PRO A 9 10.720 0.543 -4.837 1.00 0.00 H new ATOM 0 HB3 PRO A 9 11.026 2.110 -5.559 1.00 0.00 H new ATOM 0 HG2 PRO A 9 12.870 0.921 -4.014 1.00 0.00 H new ATOM 0 HG3 PRO A 9 12.675 2.662 -4.006 1.00 0.00 H new ATOM 0 HD2 PRO A 9 11.885 0.675 -1.900 1.00 0.00 H new ATOM 0 HD3 PRO A 9 12.303 2.367 -1.712 1.00 0.00 H new ATOM 157 N GLU A 10 8.073 0.673 -3.042 1.00 0.00 N ATOM 158 CA GLU A 10 6.815 -0.058 -3.159 1.00 0.00 C ATOM 159 C GLU A 10 5.776 0.511 -2.196 1.00 0.00 C ATOM 160 O GLU A 10 5.305 -0.180 -1.292 1.00 0.00 O ATOM 161 CB GLU A 10 7.041 -1.541 -2.858 1.00 0.00 C ATOM 162 CG GLU A 10 5.932 -2.369 -3.511 1.00 0.00 C ATOM 163 CD GLU A 10 6.024 -3.818 -3.046 1.00 0.00 C ATOM 164 OE1 GLU A 10 5.154 -4.593 -3.411 1.00 0.00 O ATOM 165 OE2 GLU A 10 6.961 -4.133 -2.331 1.00 0.00 O ATOM 0 H GLU A 10 8.586 0.500 -2.178 1.00 0.00 H new ATOM 0 HA GLU A 10 6.445 0.050 -4.179 1.00 0.00 H new ATOM 0 HB2 GLU A 10 8.014 -1.855 -3.235 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.048 -1.708 -1.781 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.957 -1.956 -3.252 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.021 -2.320 -4.596 1.00 0.00 H new ATOM 172 N ILE A 11 5.425 1.779 -2.397 1.00 0.00 N ATOM 173 CA ILE A 11 4.442 2.435 -1.541 1.00 0.00 C ATOM 174 C ILE A 11 3.097 2.549 -2.254 1.00 0.00 C ATOM 175 O ILE A 11 3.009 3.104 -3.349 1.00 0.00 O ATOM 176 CB ILE A 11 4.938 3.830 -1.154 1.00 0.00 C ATOM 177 CG1 ILE A 11 4.096 4.366 0.006 1.00 0.00 C ATOM 178 CG2 ILE A 11 4.810 4.771 -2.354 1.00 0.00 C ATOM 179 CD1 ILE A 11 4.728 3.945 1.334 1.00 0.00 C ATOM 0 H ILE A 11 5.803 2.368 -3.139 1.00 0.00 H new ATOM 0 HA ILE A 11 4.311 1.833 -0.642 1.00 0.00 H new ATOM 0 HB ILE A 11 5.983 3.772 -0.850 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.031 5.453 -0.050 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.078 3.982 -0.062 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.164 5.764 -2.077 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.409 4.390 -3.181 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.766 4.830 -2.660 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.128 4.327 2.160 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.770 2.857 1.388 1.00 0.00 H new ATOM 0 HD13 ILE A 11 5.738 4.350 1.401 1.00 0.00 H new ATOM 191 N ILE A 12 2.053 2.020 -1.625 1.00 0.00 N ATOM 192 CA ILE A 12 0.715 2.066 -2.206 1.00 0.00 C ATOM 193 C ILE A 12 -0.336 2.208 -1.111 1.00 0.00 C ATOM 194 O ILE A 12 -1.249 1.388 -1.004 1.00 0.00 O ATOM 195 CB ILE A 12 0.449 0.793 -3.010 1.00 0.00 C ATOM 196 CG1 ILE A 12 1.702 0.417 -3.804 1.00 0.00 C ATOM 197 CG2 ILE A 12 -0.712 1.033 -3.977 1.00 0.00 C ATOM 198 CD1 ILE A 12 1.397 -0.783 -4.703 1.00 0.00 C ATOM 0 H ILE A 12 2.106 1.557 -0.718 1.00 0.00 H new ATOM 0 HA ILE A 12 0.655 2.930 -2.868 1.00 0.00 H new ATOM 0 HB ILE A 12 0.194 -0.018 -2.328 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.030 1.263 -4.408 1.00 0.00 H new ATOM 0 HG13 ILE A 12 2.518 0.176 -3.123 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.902 0.125 -4.550 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.606 1.300 -3.413 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.457 1.845 -4.658 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.290 -1.050 -5.268 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.090 -1.629 -4.088 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.594 -0.525 -5.394 1.00 0.00 H new ATOM 210 N PHE A 13 -0.203 3.252 -0.299 1.00 0.00 N ATOM 211 CA PHE A 13 -1.147 3.489 0.787 1.00 0.00 C ATOM 212 C PHE A 13 -2.354 4.278 0.288 1.00 0.00 C ATOM 213 O PHE A 13 -2.206 5.290 -0.396 1.00 0.00 O ATOM 214 CB PHE A 13 -0.462 4.261 1.914 1.00 0.00 C ATOM 215 CG PHE A 13 -0.528 3.456 3.190 1.00 0.00 C ATOM 216 CD1 PHE A 13 0.282 2.325 3.349 1.00 0.00 C ATOM 217 CD2 PHE A 13 -1.399 3.842 4.216 1.00 0.00 C ATOM 218 CE1 PHE A 13 0.221 1.581 4.533 1.00 0.00 C ATOM 219 CE2 PHE A 13 -1.461 3.097 5.399 1.00 0.00 C ATOM 220 CZ PHE A 13 -0.651 1.966 5.558 1.00 0.00 C ATOM 0 H PHE A 13 0.544 3.943 -0.371 1.00 0.00 H new ATOM 0 HA PHE A 13 -1.489 2.524 1.162 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.577 4.462 1.652 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.948 5.226 2.055 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.954 2.027 2.558 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -2.023 4.715 4.094 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.847 0.710 4.656 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.134 3.395 6.190 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.699 1.391 6.471 1.00 0.00 H new ATOM 230 N ASN A 14 -3.547 3.807 0.636 1.00 0.00 N ATOM 231 CA ASN A 14 -4.775 4.475 0.219 1.00 0.00 C ATOM 232 C ASN A 14 -5.985 3.847 0.899 1.00 0.00 C ATOM 233 O ASN A 14 -5.856 2.878 1.648 1.00 0.00 O ATOM 234 CB ASN A 14 -4.931 4.376 -1.300 1.00 0.00 C ATOM 235 CG ASN A 14 -5.419 2.982 -1.683 1.00 0.00 C ATOM 236 OD1 ASN A 14 -5.315 2.048 -0.889 1.00 0.00 O ATOM 237 ND2 ASN A 14 -5.948 2.786 -2.860 1.00 0.00 N ATOM 0 H ASN A 14 -3.690 2.971 1.202 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.714 5.523 0.511 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.638 5.127 -1.651 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.978 4.583 -1.786 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -6.276 1.857 -3.123 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.033 3.562 -3.517 1.00 0.00 H new