USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 79 hydrogens (2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot -99:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.015 -1.128 -0.770 1.00 0.00 N ATOM 2 CA GLY A 1 1.413 -0.056 0.004 1.00 0.00 C ATOM 3 C GLY A 1 1.966 1.305 -0.422 1.00 0.00 C ATOM 4 O GLY A 1 1.235 2.136 -0.961 1.00 0.00 O ATOM 0 H1 GLY A 1 1.623 -2.041 -0.462 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.809 -0.986 -1.779 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.045 -1.126 -0.623 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.331 -0.070 -0.128 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.607 -0.215 1.065 1.00 0.00 H new ATOM 9 N CYS A 2 3.252 1.493 -0.164 1.00 0.00 N ATOM 10 CA CYS A 2 3.911 2.740 -0.513 1.00 0.00 C ATOM 11 C CYS A 2 4.253 2.700 -2.005 1.00 0.00 C ATOM 12 O CYS A 2 4.175 3.719 -2.690 1.00 0.00 O ATOM 13 CB CYS A 2 5.150 2.986 0.350 1.00 0.00 C ATOM 14 SG CYS A 2 5.801 4.695 0.290 1.00 0.00 S ATOM 0 H CYS A 2 3.855 0.802 0.283 1.00 0.00 H new ATOM 0 HA CYS A 2 3.241 3.577 -0.316 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.910 2.740 1.384 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.937 2.301 0.034 1.00 0.00 H new ATOM 19 N CYS A 3 4.625 1.515 -2.463 1.00 0.00 N ATOM 20 CA CYS A 3 4.978 1.329 -3.860 1.00 0.00 C ATOM 21 C CYS A 3 3.697 1.393 -4.693 1.00 0.00 C ATOM 22 O CYS A 3 3.742 1.287 -5.917 1.00 0.00 O ATOM 23 CB CYS A 3 5.739 0.020 -4.082 1.00 0.00 C ATOM 24 SG CYS A 3 6.545 -0.131 -5.718 1.00 0.00 S ATOM 0 H CYS A 3 4.690 0.673 -1.891 1.00 0.00 H new ATOM 0 HA CYS A 3 5.654 2.124 -4.175 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.500 -0.078 -3.307 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.047 -0.812 -3.955 1.00 0.00 H new ATOM 29 N SER A 4 2.584 1.567 -3.995 1.00 0.00 N ATOM 30 CA SER A 4 1.291 1.646 -4.655 1.00 0.00 C ATOM 31 C SER A 4 1.090 3.045 -5.243 1.00 0.00 C ATOM 32 O SER A 4 0.509 3.192 -6.317 1.00 0.00 O ATOM 33 CB SER A 4 0.157 1.309 -3.686 1.00 0.00 C ATOM 34 OG SER A 4 -0.337 2.467 -3.017 1.00 0.00 O ATOM 0 H SER A 4 2.551 1.655 -2.979 1.00 0.00 H new ATOM 0 HA SER A 4 1.272 0.913 -5.462 1.00 0.00 H new ATOM 0 HB2 SER A 4 -0.656 0.831 -4.232 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.512 0.589 -2.949 1.00 0.00 H new ATOM 0 HG SER A 4 0.066 2.527 -2.126 1.00 0.00 H new ATOM 40 N ASP A 5 1.581 4.035 -4.513 1.00 0.00 N ATOM 41 CA ASP A 5 1.461 5.417 -4.949 1.00 0.00 C ATOM 42 C ASP A 5 2.660 5.774 -5.829 1.00 0.00 C ATOM 43 O ASP A 5 3.766 5.286 -5.607 1.00 0.00 O ATOM 44 CB ASP A 5 1.451 6.372 -3.754 1.00 0.00 C ATOM 45 CG ASP A 5 0.561 7.605 -3.919 1.00 0.00 C ATOM 46 OD1 ASP A 5 -0.698 7.356 -4.051 1.00 0.00 O ATOM 47 OD2 ASP A 5 1.045 8.746 -3.922 1.00 0.00 O ATOM 0 H ASP A 5 2.063 3.909 -3.623 1.00 0.00 H new ATOM 0 HA ASP A 5 0.525 5.518 -5.499 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.124 5.822 -2.871 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.472 6.702 -3.564 1.00 0.00 H new ATOM 52 N PRO A 6 2.391 6.648 -6.838 1.00 0.00 N ATOM 53 CA PRO A 6 3.435 7.075 -7.753 1.00 0.00 C ATOM 54 C PRO A 6 4.372 8.083 -7.083 1.00 0.00 C ATOM 55 O PRO A 6 5.508 8.265 -7.519 1.00 0.00 O ATOM 56 CB PRO A 6 2.696 7.655 -8.948 1.00 0.00 C ATOM 57 CG PRO A 6 1.287 7.955 -8.462 1.00 0.00 C ATOM 58 CD PRO A 6 1.093 7.246 -7.131 1.00 0.00 C ATOM 0 HA PRO A 6 4.085 6.257 -8.062 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.186 8.560 -9.308 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.681 6.949 -9.778 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.143 9.029 -8.347 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.551 7.611 -9.189 1.00 0.00 H new ATOM 0 HD2 PRO A 6 0.793 7.945 -6.350 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.313 6.487 -7.196 1.00 0.00 H new ATOM 66 N ARG A 7 3.861 8.713 -6.035 1.00 0.00 N ATOM 67 CA ARG A 7 4.638 9.697 -5.301 1.00 0.00 C ATOM 68 C ARG A 7 5.703 9.004 -4.449 1.00 0.00 C ATOM 69 O ARG A 7 6.640 9.647 -3.978 1.00 0.00 O ATOM 70 CB ARG A 7 3.740 10.543 -4.396 1.00 0.00 C ATOM 71 CG ARG A 7 4.343 11.930 -4.169 1.00 0.00 C ATOM 72 CD ARG A 7 3.490 12.747 -3.196 1.00 0.00 C ATOM 73 NE ARG A 7 2.126 12.921 -3.743 1.00 0.00 N ATOM 74 CZ ARG A 7 1.806 13.806 -4.711 1.00 0.00 C ATOM 75 NH1 ARG A 7 2.747 14.622 -5.232 1.00 0.00 N ATOM 76 NH2 ARG A 7 0.560 13.862 -5.142 1.00 0.00 N ATOM 0 H ARG A 7 2.918 8.561 -5.677 1.00 0.00 H new ATOM 0 HA ARG A 7 5.119 10.350 -6.029 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.752 10.641 -4.847 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.605 10.040 -3.439 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.355 11.831 -3.776 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.421 12.457 -5.120 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.442 12.244 -2.230 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.949 13.721 -3.026 1.00 0.00 H new ATOM 0 HE ARG A 7 1.381 12.336 -3.365 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.708 14.573 -4.895 1.00 0.00 H new ATOM 0 HH12 ARG A 7 2.497 15.288 -5.963 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.146 13.242 -4.744 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.302 14.525 -5.873 1.00 0.00 H new ATOM 90 N CYS A 8 5.522 7.703 -4.276 1.00 0.00 N ATOM 91 CA CYS A 8 6.456 6.916 -3.488 1.00 0.00 C ATOM 92 C CYS A 8 7.140 5.911 -4.417 1.00 0.00 C ATOM 93 O CYS A 8 8.345 5.683 -4.312 1.00 0.00 O ATOM 94 CB CYS A 8 5.762 6.226 -2.312 1.00 0.00 C ATOM 95 SG CYS A 8 6.724 4.875 -1.540 1.00 0.00 S ATOM 0 H CYS A 8 4.743 7.174 -4.668 1.00 0.00 H new ATOM 0 HA CYS A 8 7.207 7.571 -3.047 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.537 6.974 -1.551 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.809 5.824 -2.656 1.00 0.00 H new ATOM 100 N ALA A 9 6.342 5.336 -5.305 1.00 0.00 N ATOM 101 CA ALA A 9 6.856 4.361 -6.252 1.00 0.00 C ATOM 102 C ALA A 9 7.948 5.011 -7.105 1.00 0.00 C ATOM 103 O ALA A 9 8.786 4.318 -7.680 1.00 0.00 O ATOM 104 CB ALA A 9 5.704 3.814 -7.097 1.00 0.00 C ATOM 0 H ALA A 9 5.343 5.527 -5.389 1.00 0.00 H new ATOM 0 HA ALA A 9 7.306 3.517 -5.728 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.089 3.083 -7.807 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.971 3.337 -6.447 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.230 4.632 -7.639 1.00 0.00 H new ATOM 110 N TRP A 10 7.902 6.333 -7.160 1.00 0.00 N ATOM 111 CA TRP A 10 8.878 7.084 -7.933 1.00 0.00 C ATOM 112 C TRP A 10 10.272 6.585 -7.549 1.00 0.00 C ATOM 113 O TRP A 10 11.205 6.663 -8.346 1.00 0.00 O ATOM 114 CB TRP A 10 8.702 8.590 -7.723 1.00 0.00 C ATOM 115 CG TRP A 10 9.868 9.431 -8.247 1.00 0.00 C ATOM 116 CD1 TRP A 10 10.191 9.690 -9.521 1.00 0.00 C ATOM 117 CD2 TRP A 10 10.859 10.117 -7.452 1.00 0.00 C ATOM 118 NE1 TRP A 10 11.313 10.489 -9.606 1.00 0.00 N ATOM 119 CE2 TRP A 10 11.732 10.757 -8.307 1.00 0.00 C ATOM 120 CE3 TRP A 10 11.011 10.195 -6.057 1.00 0.00 C ATOM 121 CZ2 TRP A 10 12.818 11.521 -7.865 1.00 0.00 C ATOM 122 CZ3 TRP A 10 12.103 10.961 -5.630 1.00 0.00 C ATOM 123 CH2 TRP A 10 12.990 11.611 -6.478 1.00 0.00 C ATOM 0 H TRP A 10 7.205 6.904 -6.682 1.00 0.00 H new ATOM 0 HA TRP A 10 8.733 6.920 -9.001 1.00 0.00 H new ATOM 0 HB2 TRP A 10 7.785 8.911 -8.217 1.00 0.00 H new ATOM 0 HB3 TRP A 10 8.576 8.786 -6.658 1.00 0.00 H new ATOM 0 HD1 TRP A 10 9.642 9.320 -10.374 1.00 0.00 H new ATOM 0 HE1 TRP A 10 11.754 10.822 -10.464 1.00 0.00 H new ATOM 0 HE3 TRP A 10 10.339 9.703 -5.369 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 13.487 12.014 -8.555 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 12.267 11.053 -4.566 1.00 0.00 H new ATOM 0 HH2 TRP A 10 13.809 12.184 -6.069 1.00 0.00 H new ATOM 134 N ARG A 11 10.369 6.082 -6.327 1.00 0.00 N ATOM 135 CA ARG A 11 11.634 5.571 -5.827 1.00 0.00 C ATOM 136 C ARG A 11 11.419 4.237 -5.107 1.00 0.00 C ATOM 137 O ARG A 11 11.955 4.021 -4.021 1.00 0.00 O ATOM 138 CB ARG A 11 12.287 6.563 -4.864 1.00 0.00 C ATOM 139 CG ARG A 11 11.302 7.007 -3.781 1.00 0.00 C ATOM 140 CD ARG A 11 12.009 7.821 -2.695 1.00 0.00 C ATOM 141 NE ARG A 11 12.890 6.942 -1.897 1.00 0.00 N ATOM 142 CZ ARG A 11 12.450 6.098 -0.938 1.00 0.00 C ATOM 143 NH1 ARG A 11 11.135 6.020 -0.645 1.00 0.00 N ATOM 144 NH2 ARG A 11 13.326 5.352 -0.291 1.00 0.00 N ATOM 0 H ARG A 11 9.593 6.017 -5.669 1.00 0.00 H new ATOM 0 HA ARG A 11 12.294 5.425 -6.682 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.160 6.104 -4.400 1.00 0.00 H new ATOM 0 HB3 ARG A 11 12.641 7.433 -5.417 1.00 0.00 H new ATOM 0 HG2 ARG A 11 10.508 7.605 -4.229 1.00 0.00 H new ATOM 0 HG3 ARG A 11 10.829 6.132 -3.335 1.00 0.00 H new ATOM 0 HD2 ARG A 11 12.595 8.619 -3.151 1.00 0.00 H new ATOM 0 HD3 ARG A 11 11.272 8.296 -2.047 1.00 0.00 H new ATOM 0 HE ARG A 11 13.893 6.975 -2.082 1.00 0.00 H new ATOM 0 HH11 ARG A 11 10.465 6.601 -1.149 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.811 5.380 0.080 1.00 0.00 H new ATOM 0 HH21 ARG A 11 14.318 5.418 -0.518 1.00 0.00 H new ATOM 0 HH22 ARG A 11 13.011 4.710 0.436 1.00 0.00 H new ATOM 158 N CYS A 12 10.634 3.378 -5.740 1.00 0.00 N ATOM 159 CA CYS A 12 10.342 2.073 -5.174 1.00 0.00 C ATOM 160 C CYS A 12 11.657 1.301 -5.042 1.00 0.00 C ATOM 161 O CYS A 12 12.556 1.454 -5.867 1.00 0.00 O ATOM 162 CB CYS A 12 9.314 1.310 -6.012 1.00 0.00 C ATOM 163 SG CYS A 12 8.549 -0.123 -5.169 1.00 0.00 S ATOM 0 H CYS A 12 10.191 3.561 -6.640 1.00 0.00 H new ATOM 0 HA CYS A 12 9.892 2.194 -4.188 1.00 0.00 H new ATOM 0 HB2 CYS A 12 8.526 2.001 -6.312 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.797 0.961 -6.925 1.00 0.00 H new HETATM 168 N NH2 A 13 11.726 0.510 -4.026 1.00 0.00 N TER 171 NH2 A 13