USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 115 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 1 GLY N :NH3+ 137:sc= 0.00638 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.129 K(o=-0.13,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.206 2.637 -2.454 1.00 73.00 N ATOM 2 CA GLY A 1 -8.023 3.189 -3.089 1.00 33.33 C ATOM 3 C GLY A 1 -6.765 2.420 -2.737 1.00 3.00 C ATOM 4 O GLY A 1 -6.594 1.979 -1.600 1.00 22.41 O ATOM 0 H1 GLY A 1 -9.795 3.411 -2.085 1.00 73.00 H new ATOM 0 H2 GLY A 1 -9.751 2.090 -3.151 1.00 73.00 H new ATOM 0 H3 GLY A 1 -8.921 2.014 -1.671 1.00 73.00 H new ATOM 0 HA2 GLY A 1 -8.158 3.183 -4.171 1.00 33.33 H new ATOM 0 HA3 GLY A 1 -7.905 4.230 -2.788 1.00 33.33 H new ATOM 8 N CYS A 2 -5.881 2.257 -3.716 1.00 71.12 N ATOM 9 CA CYS A 2 -4.632 1.534 -3.507 1.00 72.22 C ATOM 10 C CYS A 2 -3.442 2.349 -4.003 1.00 64.24 C ATOM 11 O CYS A 2 -3.394 2.752 -5.167 1.00 14.44 O ATOM 12 CB CYS A 2 -4.674 0.183 -4.224 1.00 73.31 C ATOM 13 SG CYS A 2 -6.200 -0.767 -3.930 1.00 11.41 S ATOM 0 H CYS A 2 -6.007 2.616 -4.662 1.00 71.12 H new ATOM 0 HA CYS A 2 -4.513 1.366 -2.437 1.00 72.22 H new ATOM 0 HB2 CYS A 2 -4.563 0.349 -5.296 1.00 73.31 H new ATOM 0 HB3 CYS A 2 -3.820 -0.413 -3.903 1.00 73.31 H new ATOM 18 N TRP A 3 -2.484 2.590 -3.116 1.00 4.52 N ATOM 19 CA TRP A 3 -1.293 3.357 -3.464 1.00 1.42 C ATOM 20 C TRP A 3 -0.052 2.765 -2.803 1.00 31.31 C ATOM 21 O TRP A 3 -0.120 2.154 -1.736 1.00 23.33 O ATOM 22 CB TRP A 3 -1.463 4.817 -3.045 1.00 70.14 C ATOM 23 CG TRP A 3 -1.475 5.012 -1.559 1.00 63.15 C ATOM 24 CD1 TRP A 3 -0.455 5.491 -0.788 1.00 53.21 C ATOM 25 CD2 TRP A 3 -2.558 4.730 -0.667 1.00 74.20 C ATOM 26 NE1 TRP A 3 -0.840 5.525 0.531 1.00 12.21 N ATOM 27 CE2 TRP A 3 -2.125 5.063 0.631 1.00 33.13 C ATOM 28 CE3 TRP A 3 -3.852 4.230 -0.839 1.00 73.41 C ATOM 29 CZ2 TRP A 3 -2.941 4.911 1.749 1.00 73.50 C ATOM 30 CZ3 TRP A 3 -4.660 4.080 0.272 1.00 21.11 C ATOM 31 CH2 TRP A 3 -4.204 4.420 1.552 1.00 55.51 C ATOM 0 H TRP A 3 -2.508 2.265 -2.149 1.00 4.52 H new ATOM 0 HA TRP A 3 -1.162 3.310 -4.545 1.00 1.42 H new ATOM 0 HB2 TRP A 3 -0.654 5.407 -3.475 1.00 70.14 H new ATOM 0 HB3 TRP A 3 -2.394 5.201 -3.462 1.00 70.14 H new ATOM 0 HD1 TRP A 3 0.512 5.798 -1.160 1.00 53.21 H new ATOM 0 HE1 TRP A 3 -0.262 5.843 1.309 1.00 12.21 H new ATOM 0 HE3 TRP A 3 -4.214 3.966 -1.822 1.00 73.41 H new ATOM 0 HZ2 TRP A 3 -2.590 5.171 2.737 1.00 73.50 H new ATOM 0 HZ3 TRP A 3 -5.661 3.694 0.151 1.00 21.11 H new ATOM 0 HH2 TRP A 3 -4.861 4.292 2.400 1.00 55.51 H new ATOM 42 N PRO A 4 1.108 2.951 -3.449 1.00 13.24 N ATOM 43 CA PRO A 4 2.387 2.444 -2.941 1.00 32.21 C ATOM 44 C PRO A 4 2.850 3.187 -1.692 1.00 30.21 C ATOM 45 O PRO A 4 2.337 4.259 -1.370 1.00 35.43 O ATOM 46 CB PRO A 4 3.353 2.693 -4.101 1.00 11.11 C ATOM 47 CG PRO A 4 2.752 3.826 -4.858 1.00 22.21 C ATOM 48 CD PRO A 4 1.263 3.669 -4.724 1.00 25.31 C ATOM 0 HA PRO A 4 2.321 1.398 -2.641 1.00 32.21 H new ATOM 0 HB2 PRO A 4 4.350 2.944 -3.739 1.00 11.11 H new ATOM 0 HB3 PRO A 4 3.455 1.807 -4.728 1.00 11.11 H new ATOM 0 HG2 PRO A 4 3.081 4.783 -4.454 1.00 22.21 H new ATOM 0 HG3 PRO A 4 3.055 3.800 -5.905 1.00 22.21 H new ATOM 0 HD2 PRO A 4 0.757 4.634 -4.705 1.00 25.31 H new ATOM 0 HD3 PRO A 4 0.842 3.105 -5.556 1.00 25.31 H new ATOM 56 N VAL A 5 3.823 2.612 -0.993 1.00 22.23 N ATOM 57 CA VAL A 5 4.357 3.221 0.219 1.00 25.52 C ATOM 58 C VAL A 5 5.858 2.984 0.338 1.00 61.42 C ATOM 59 O VAL A 5 6.390 1.971 -0.116 1.00 14.21 O ATOM 60 CB VAL A 5 3.660 2.670 1.477 1.00 24.15 C ATOM 61 CG1 VAL A 5 2.261 3.252 1.611 1.00 53.44 C ATOM 62 CG2 VAL A 5 3.612 1.150 1.437 1.00 61.42 C ATOM 0 H VAL A 5 4.258 1.725 -1.246 1.00 22.23 H new ATOM 0 HA VAL A 5 4.166 4.292 0.146 1.00 25.52 H new ATOM 0 HB VAL A 5 4.238 2.970 2.351 1.00 24.15 H new ATOM 0 HG11 VAL A 5 1.784 2.851 2.505 1.00 53.44 H new ATOM 0 HG12 VAL A 5 2.324 4.337 1.689 1.00 53.44 H new ATOM 0 HG13 VAL A 5 1.670 2.985 0.735 1.00 53.44 H new ATOM 0 HG21 VAL A 5 3.116 0.778 2.334 1.00 61.42 H new ATOM 0 HG22 VAL A 5 3.058 0.827 0.555 1.00 61.42 H new ATOM 0 HG23 VAL A 5 4.627 0.755 1.393 1.00 61.42 H new ATOM 72 N PRO A 6 6.560 3.941 0.963 1.00 61.14 N ATOM 73 CA PRO A 6 8.011 3.859 1.157 1.00 33.12 C ATOM 74 C PRO A 6 8.401 2.780 2.161 1.00 74.11 C ATOM 75 O PRO A 6 9.164 3.033 3.094 1.00 14.05 O ATOM 76 CB PRO A 6 8.375 5.245 1.694 1.00 75.12 C ATOM 77 CG PRO A 6 7.126 5.744 2.335 1.00 40.33 C ATOM 78 CD PRO A 6 5.991 5.176 1.528 1.00 52.24 C ATOM 0 HA PRO A 6 8.531 3.593 0.237 1.00 33.12 H new ATOM 0 HB2 PRO A 6 9.193 5.189 2.412 1.00 75.12 H new ATOM 0 HB3 PRO A 6 8.700 5.907 0.892 1.00 75.12 H new ATOM 0 HG2 PRO A 6 7.065 5.422 3.375 1.00 40.33 H new ATOM 0 HG3 PRO A 6 7.097 6.834 2.337 1.00 40.33 H new ATOM 0 HD2 PRO A 6 5.120 4.970 2.150 1.00 52.24 H new ATOM 0 HD3 PRO A 6 5.669 5.865 0.747 1.00 52.24 H new ATOM 86 N TYR A 7 7.875 1.577 1.963 1.00 15.44 N ATOM 87 CA TYR A 7 8.166 0.459 2.854 1.00 43.21 C ATOM 88 C TYR A 7 7.304 -0.751 2.509 1.00 35.33 C ATOM 89 O TYR A 7 6.178 -0.627 2.026 1.00 65.30 O ATOM 90 CB TYR A 7 7.937 0.866 4.310 1.00 21.04 C ATOM 91 CG TYR A 7 6.679 1.678 4.520 1.00 13.23 C ATOM 92 CD1 TYR A 7 5.426 1.079 4.474 1.00 3.25 C ATOM 93 CD2 TYR A 7 6.743 3.044 4.764 1.00 14.14 C ATOM 94 CE1 TYR A 7 4.274 1.818 4.665 1.00 4.45 C ATOM 95 CE2 TYR A 7 5.597 3.790 4.957 1.00 14.02 C ATOM 96 CZ TYR A 7 4.365 3.172 4.907 1.00 21.45 C ATOM 97 OH TYR A 7 3.220 3.911 5.098 1.00 31.51 O ATOM 0 H TYR A 7 7.245 1.350 1.194 1.00 15.44 H new ATOM 0 HA TYR A 7 9.213 0.185 2.722 1.00 43.21 H new ATOM 0 HB2 TYR A 7 7.887 -0.032 4.926 1.00 21.04 H new ATOM 0 HB3 TYR A 7 8.794 1.443 4.656 1.00 21.04 H new ATOM 0 HD1 TYR A 7 5.351 0.018 4.286 1.00 3.25 H new ATOM 0 HD2 TYR A 7 7.706 3.531 4.803 1.00 14.14 H new ATOM 0 HE1 TYR A 7 3.308 1.337 4.625 1.00 4.45 H new ATOM 0 HE2 TYR A 7 5.665 4.851 5.146 1.00 14.02 H new ATOM 0 HH TYR A 7 3.458 4.848 5.258 1.00 31.51 H new ATOM 107 N PRO A 8 7.843 -1.953 2.764 1.00 50.32 N ATOM 108 CA PRO A 8 7.141 -3.210 2.491 1.00 33.53 C ATOM 109 C PRO A 8 5.960 -3.431 3.431 1.00 65.35 C ATOM 110 O PRO A 8 6.070 -3.285 4.648 1.00 72.51 O ATOM 111 CB PRO A 8 8.215 -4.275 2.723 1.00 45.12 C ATOM 112 CG PRO A 8 9.177 -3.643 3.670 1.00 33.23 C ATOM 113 CD PRO A 8 9.180 -2.176 3.339 1.00 54.24 C ATOM 0 HA PRO A 8 6.714 -3.228 1.488 1.00 33.53 H new ATOM 0 HB2 PRO A 8 7.786 -5.185 3.143 1.00 45.12 H new ATOM 0 HB3 PRO A 8 8.704 -4.554 1.790 1.00 45.12 H new ATOM 0 HG2 PRO A 8 8.874 -3.809 4.704 1.00 33.23 H new ATOM 0 HG3 PRO A 8 10.173 -4.071 3.558 1.00 33.23 H new ATOM 0 HD2 PRO A 8 9.343 -1.564 4.226 1.00 54.24 H new ATOM 0 HD3 PRO A 8 9.969 -1.926 2.630 1.00 54.24 H new ATOM 121 N PRO A 9 4.804 -3.793 2.856 1.00 61.43 N ATOM 122 CA PRO A 9 4.662 -3.969 1.408 1.00 23.11 C ATOM 123 C PRO A 9 4.737 -2.646 0.652 1.00 4.55 C ATOM 124 O PRO A 9 4.102 -1.664 1.035 1.00 25.22 O ATOM 125 CB PRO A 9 3.270 -4.590 1.260 1.00 53.01 C ATOM 126 CG PRO A 9 2.527 -4.144 2.473 1.00 5.23 C ATOM 127 CD PRO A 9 3.546 -4.056 3.574 1.00 51.34 C ATOM 0 HA PRO A 9 5.463 -4.580 0.992 1.00 23.11 H new ATOM 0 HB2 PRO A 9 2.780 -4.250 0.348 1.00 53.01 H new ATOM 0 HB3 PRO A 9 3.325 -5.677 1.206 1.00 53.01 H new ATOM 0 HG2 PRO A 9 2.050 -3.179 2.305 1.00 5.23 H new ATOM 0 HG3 PRO A 9 1.737 -4.850 2.728 1.00 5.23 H new ATOM 0 HD2 PRO A 9 3.310 -3.257 4.277 1.00 51.34 H new ATOM 0 HD3 PRO A 9 3.597 -4.981 4.149 1.00 51.34 H new ATOM 135 N PHE A 10 5.518 -2.629 -0.424 1.00 14.53 N ATOM 136 CA PHE A 10 5.677 -1.427 -1.233 1.00 3.11 C ATOM 137 C PHE A 10 4.336 -0.973 -1.802 1.00 64.42 C ATOM 138 O PHE A 10 4.182 0.174 -2.222 1.00 72.14 O ATOM 139 CB PHE A 10 6.667 -1.680 -2.372 1.00 51.04 C ATOM 140 CG PHE A 10 8.081 -1.875 -1.904 1.00 70.14 C ATOM 141 CD1 PHE A 10 8.794 -0.822 -1.353 1.00 43.11 C ATOM 142 CD2 PHE A 10 8.697 -3.110 -2.014 1.00 42.41 C ATOM 143 CE1 PHE A 10 10.095 -0.998 -0.921 1.00 43.24 C ATOM 144 CE2 PHE A 10 9.999 -3.293 -1.583 1.00 22.51 C ATOM 145 CZ PHE A 10 10.699 -2.235 -1.037 1.00 61.40 C ATOM 0 H PHE A 10 6.050 -3.434 -0.755 1.00 14.53 H new ATOM 0 HA PHE A 10 6.066 -0.637 -0.591 1.00 3.11 H new ATOM 0 HB2 PHE A 10 6.351 -2.563 -2.928 1.00 51.04 H new ATOM 0 HB3 PHE A 10 6.635 -0.839 -3.065 1.00 51.04 H new ATOM 0 HD1 PHE A 10 8.327 0.148 -1.260 1.00 43.11 H new ATOM 0 HD2 PHE A 10 8.155 -3.941 -2.441 1.00 42.41 H new ATOM 0 HE1 PHE A 10 10.639 -0.169 -0.493 1.00 43.24 H new ATOM 0 HE2 PHE A 10 10.467 -4.262 -1.673 1.00 22.51 H new ATOM 0 HZ PHE A 10 11.716 -2.374 -0.702 1.00 61.40 H new ATOM 155 N PHE A 11 3.367 -1.883 -1.815 1.00 33.33 N ATOM 156 CA PHE A 11 2.038 -1.578 -2.334 1.00 51.24 C ATOM 157 C PHE A 11 1.002 -1.590 -1.215 1.00 12.14 C ATOM 158 O PHE A 11 0.843 -2.588 -0.511 1.00 42.41 O ATOM 159 CB PHE A 11 1.648 -2.586 -3.417 1.00 74.45 C ATOM 160 CG PHE A 11 2.007 -4.003 -3.076 1.00 34.13 C ATOM 161 CD1 PHE A 11 3.262 -4.506 -3.379 1.00 13.13 C ATOM 162 CD2 PHE A 11 1.089 -4.832 -2.451 1.00 51.23 C ATOM 163 CE1 PHE A 11 3.595 -5.811 -3.065 1.00 31.30 C ATOM 164 CE2 PHE A 11 1.417 -6.137 -2.135 1.00 62.22 C ATOM 165 CZ PHE A 11 2.671 -6.628 -2.444 1.00 74.31 C ATOM 0 H PHE A 11 3.477 -2.837 -1.472 1.00 33.33 H new ATOM 0 HA PHE A 11 2.065 -0.579 -2.769 1.00 51.24 H new ATOM 0 HB2 PHE A 11 0.574 -2.524 -3.590 1.00 74.45 H new ATOM 0 HB3 PHE A 11 2.138 -2.311 -4.351 1.00 74.45 H new ATOM 0 HD1 PHE A 11 3.988 -3.872 -3.866 1.00 13.13 H new ATOM 0 HD2 PHE A 11 0.107 -4.454 -2.208 1.00 51.23 H new ATOM 0 HE1 PHE A 11 4.577 -6.191 -3.305 1.00 31.30 H new ATOM 0 HE2 PHE A 11 0.693 -6.773 -1.647 1.00 62.22 H new ATOM 0 HZ PHE A 11 2.928 -7.648 -2.200 1.00 74.31 H new ATOM 175 N ASP A 12 0.298 -0.475 -1.056 1.00 71.14 N ATOM 176 CA ASP A 12 -0.724 -0.356 -0.023 1.00 74.41 C ATOM 177 C ASP A 12 -2.116 -0.277 -0.642 1.00 25.54 C ATOM 178 O ASP A 12 -2.568 0.796 -1.046 1.00 52.11 O ATOM 179 CB ASP A 12 -0.466 0.880 0.841 1.00 64.02 C ATOM 180 CG ASP A 12 -0.957 0.705 2.264 1.00 71.44 C ATOM 181 OD1 ASP A 12 -2.185 0.776 2.480 1.00 14.32 O ATOM 182 OD2 ASP A 12 -0.114 0.498 3.161 1.00 55.33 O ATOM 0 H ASP A 12 0.416 0.360 -1.630 1.00 71.14 H new ATOM 0 HA ASP A 12 -0.675 -1.245 0.605 1.00 74.41 H new ATOM 0 HB2 ASP A 12 0.603 1.095 0.852 1.00 64.02 H new ATOM 0 HB3 ASP A 12 -0.960 1.742 0.393 1.00 64.02 H new ATOM 187 N CYS A 13 -2.791 -1.419 -0.717 1.00 53.53 N ATOM 188 CA CYS A 13 -4.130 -1.481 -1.289 1.00 74.11 C ATOM 189 C CYS A 13 -5.172 -1.745 -0.206 1.00 11.13 C ATOM 190 O CYS A 13 -5.091 -2.734 0.522 1.00 52.14 O ATOM 191 CB CYS A 13 -4.201 -2.573 -2.357 1.00 4.13 C ATOM 192 SG CYS A 13 -5.757 -2.588 -3.305 1.00 60.52 S ATOM 0 H CYS A 13 -2.432 -2.315 -0.388 1.00 53.53 H new ATOM 0 HA CYS A 13 -4.346 -0.517 -1.750 1.00 74.11 H new ATOM 0 HB2 CYS A 13 -3.368 -2.444 -3.048 1.00 4.13 H new ATOM 0 HB3 CYS A 13 -4.071 -3.543 -1.878 1.00 4.13 H new ATOM 197 N LYS A 14 -6.152 -0.852 -0.105 1.00 4.52 N ATOM 198 CA LYS A 14 -7.212 -0.988 0.887 1.00 25.42 C ATOM 199 C LYS A 14 -8.557 -1.246 0.214 1.00 51.13 C ATOM 200 O LYS A 14 -9.416 -0.369 0.135 1.00 33.53 O ATOM 201 CB LYS A 14 -7.295 0.274 1.750 1.00 4.32 C ATOM 202 CG LYS A 14 -8.029 0.064 3.062 1.00 51.20 C ATOM 203 CD LYS A 14 -7.066 -0.243 4.197 1.00 20.24 C ATOM 204 CE LYS A 14 -7.770 -0.939 5.352 1.00 21.21 C ATOM 205 NZ LYS A 14 -6.808 -1.642 6.245 1.00 72.12 N ATOM 0 H LYS A 14 -6.234 -0.026 -0.698 1.00 4.52 H new ATOM 0 HA LYS A 14 -6.974 -1.841 1.523 1.00 25.42 H new ATOM 0 HB2 LYS A 14 -6.286 0.628 1.960 1.00 4.32 H new ATOM 0 HB3 LYS A 14 -7.796 1.059 1.184 1.00 4.32 H new ATOM 0 HG2 LYS A 14 -8.606 0.957 3.304 1.00 51.20 H new ATOM 0 HG3 LYS A 14 -8.740 -0.755 2.955 1.00 51.20 H new ATOM 0 HD2 LYS A 14 -6.257 -0.874 3.829 1.00 20.24 H new ATOM 0 HD3 LYS A 14 -6.612 0.683 4.551 1.00 20.24 H new ATOM 0 HE2 LYS A 14 -8.332 -0.205 5.930 1.00 21.21 H new ATOM 0 HE3 LYS A 14 -8.491 -1.656 4.959 1.00 21.21 H new ATOM 0 HZ1 LYS A 14 -7.327 -2.103 7.019 1.00 72.12 H new ATOM 0 HZ2 LYS A 14 -6.289 -2.360 5.700 1.00 72.12 H new ATOM 0 HZ3 LYS A 14 -6.135 -0.954 6.640 1.00 72.12 H new ATOM 219 N PRO A 15 -8.745 -2.478 -0.281 1.00 43.11 N ATOM 220 CA PRO A 15 -9.984 -2.880 -0.953 1.00 2.34 C ATOM 221 C PRO A 15 -11.160 -2.981 0.012 1.00 5.44 C ATOM 222 O PRO A 15 -10.978 -3.236 1.202 1.00 24.44 O ATOM 223 CB PRO A 15 -9.645 -4.258 -1.529 1.00 50.24 C ATOM 224 CG PRO A 15 -8.557 -4.776 -0.653 1.00 44.13 C ATOM 225 CD PRO A 15 -7.763 -3.574 -0.222 1.00 41.42 C ATOM 0 HA PRO A 15 -10.294 -2.154 -1.704 1.00 2.34 H new ATOM 0 HB2 PRO A 15 -10.513 -4.918 -1.515 1.00 50.24 H new ATOM 0 HB3 PRO A 15 -9.317 -4.184 -2.566 1.00 50.24 H new ATOM 0 HG2 PRO A 15 -8.967 -5.302 0.209 1.00 44.13 H new ATOM 0 HG3 PRO A 15 -7.929 -5.486 -1.190 1.00 44.13 H new ATOM 0 HD2 PRO A 15 -7.359 -3.698 0.783 1.00 41.42 H new ATOM 0 HD3 PRO A 15 -6.917 -3.392 -0.885 1.00 41.42 H new ATOM 233 N ASN A 16 -12.366 -2.783 -0.510 1.00 61.54 N ATOM 234 CA ASN A 16 -13.573 -2.851 0.306 1.00 12.10 C ATOM 235 C ASN A 16 -14.769 -3.299 -0.528 1.00 21.02 C ATOM 236 O ASN A 16 -14.612 -3.761 -1.658 1.00 44.02 O ATOM 237 CB ASN A 16 -13.862 -1.491 0.943 1.00 30.41 C ATOM 238 CG ASN A 16 -13.982 -0.384 -0.087 1.00 11.53 C ATOM 239 OD1 ASN A 16 -14.915 -0.367 -0.891 1.00 54.54 O ATOM 240 ND2 ASN A 16 -13.035 0.547 -0.068 1.00 52.41 N ATOM 0 H ASN A 16 -12.534 -2.574 -1.494 1.00 61.54 H new ATOM 0 HA ASN A 16 -13.407 -3.585 1.094 1.00 12.10 H new ATOM 0 HB2 ASN A 16 -14.786 -1.551 1.517 1.00 30.41 H new ATOM 0 HB3 ASN A 16 -13.066 -1.245 1.645 1.00 30.41 H new ATOM 0 HD21 ASN A 16 -13.062 1.316 -0.738 1.00 52.41 H new ATOM 0 HD22 ASN A 16 -12.280 0.493 0.616 1.00 52.41 H new TER 247 ASN A 16