USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 83 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+ -120:sc= 0.0901 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0183 USER MOD Single : A 5 THR OG1 : rot 180:sc= -1.15 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.718 5.781 3.328 1.00 0.00 N ATOM 2 CA GLY A 1 3.619 5.855 2.332 1.00 0.00 C ATOM 3 C GLY A 1 2.772 4.602 2.328 1.00 0.00 C ATOM 4 O GLY A 1 3.038 3.664 3.078 1.00 0.00 O ATOM 0 H1 GLY A 1 4.615 6.554 4.016 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.676 4.868 3.824 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.633 5.870 2.842 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.989 6.717 2.551 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.040 6.011 1.339 1.00 0.00 H new ATOM 10 N CYS A 2 1.735 4.587 1.503 1.00 0.00 N ATOM 11 CA CYS A 2 0.837 3.443 1.428 1.00 0.00 C ATOM 12 C CYS A 2 0.630 2.989 -0.011 1.00 0.00 C ATOM 13 O CYS A 2 0.128 1.893 -0.253 1.00 0.00 O ATOM 14 CB CYS A 2 -0.503 3.778 2.075 1.00 0.00 C ATOM 15 SG CYS A 2 -0.684 3.147 3.774 1.00 0.00 S ATOM 0 H CYS A 2 1.494 5.354 0.876 1.00 0.00 H new ATOM 0 HA CYS A 2 1.300 2.621 1.974 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.629 4.861 2.085 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.304 3.369 1.459 1.00 0.00 H new ATOM 20 N CYS A 3 1.088 3.794 -0.961 1.00 0.00 N ATOM 21 CA CYS A 3 1.023 3.421 -2.370 1.00 0.00 C ATOM 22 C CYS A 3 2.265 2.637 -2.756 1.00 0.00 C ATOM 23 O CYS A 3 2.205 1.718 -3.573 1.00 0.00 O ATOM 24 CB CYS A 3 0.910 4.660 -3.270 1.00 0.00 C ATOM 25 SG CYS A 3 -0.757 5.396 -3.395 1.00 0.00 S ATOM 0 H CYS A 3 1.507 4.707 -0.784 1.00 0.00 H new ATOM 0 HA CYS A 3 0.134 2.806 -2.511 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.596 5.421 -2.898 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.245 4.391 -4.272 1.00 0.00 H new ATOM 30 N SER A 4 3.399 3.028 -2.180 1.00 0.00 N ATOM 31 CA SER A 4 4.677 2.408 -2.496 1.00 0.00 C ATOM 32 C SER A 4 4.915 1.140 -1.682 1.00 0.00 C ATOM 33 O SER A 4 5.874 0.411 -1.930 1.00 0.00 O ATOM 34 CB SER A 4 5.810 3.405 -2.250 1.00 0.00 C ATOM 35 OG SER A 4 5.681 4.022 -0.978 1.00 0.00 O ATOM 0 H SER A 4 3.456 3.776 -1.489 1.00 0.00 H new ATOM 0 HA SER A 4 4.655 2.123 -3.548 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.770 2.892 -2.313 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.804 4.167 -3.029 1.00 0.00 H new ATOM 0 HG SER A 4 6.418 4.654 -0.844 1.00 0.00 H new ATOM 41 N THR A 5 4.034 0.852 -0.734 1.00 0.00 N ATOM 42 CA THR A 5 4.169 -0.357 0.060 1.00 0.00 C ATOM 43 C THR A 5 3.017 -1.318 -0.232 1.00 0.00 C ATOM 44 O THR A 5 1.846 -0.958 -0.097 1.00 0.00 O ATOM 45 CB THR A 5 4.249 -0.026 1.560 1.00 0.00 C ATOM 46 OG1 THR A 5 4.395 -1.207 2.327 1.00 0.00 O ATOM 47 CG2 THR A 5 3.045 0.715 2.093 1.00 0.00 C ATOM 0 H THR A 5 3.228 1.432 -0.499 1.00 0.00 H new ATOM 0 HA THR A 5 5.101 -0.848 -0.219 1.00 0.00 H new ATOM 0 HB THR A 5 5.118 0.625 1.654 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.446 -0.975 3.278 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.180 0.910 3.157 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.935 1.660 1.562 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.151 0.110 1.946 1.00 0.00 H new ATOM 55 N PRO A 6 3.342 -2.518 -0.747 1.00 0.00 N ATOM 56 CA PRO A 6 2.340 -3.515 -1.155 1.00 0.00 C ATOM 57 C PRO A 6 1.250 -3.796 -0.103 1.00 0.00 C ATOM 58 O PRO A 6 0.077 -3.824 -0.454 1.00 0.00 O ATOM 59 CB PRO A 6 3.177 -4.768 -1.424 1.00 0.00 C ATOM 60 CG PRO A 6 4.517 -4.247 -1.822 1.00 0.00 C ATOM 61 CD PRO A 6 4.719 -2.964 -1.054 1.00 0.00 C ATOM 0 HA PRO A 6 1.770 -3.161 -2.014 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.244 -5.398 -0.537 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.737 -5.376 -2.214 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.300 -4.968 -1.587 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.561 -4.068 -2.896 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.299 -3.128 -0.146 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.257 -2.224 -1.646 1.00 0.00 H new ATOM 69 N PRO A 7 1.602 -4.060 1.184 1.00 0.00 N ATOM 70 CA PRO A 7 0.607 -4.420 2.213 1.00 0.00 C ATOM 71 C PRO A 7 -0.485 -3.372 2.422 1.00 0.00 C ATOM 72 O PRO A 7 -1.624 -3.719 2.725 1.00 0.00 O ATOM 73 CB PRO A 7 1.441 -4.563 3.487 1.00 0.00 C ATOM 74 CG PRO A 7 2.812 -4.881 3.007 1.00 0.00 C ATOM 75 CD PRO A 7 2.976 -4.117 1.727 1.00 0.00 C ATOM 0 HA PRO A 7 0.065 -5.319 1.920 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.430 -3.644 4.073 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.052 -5.354 4.128 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.563 -4.585 3.740 1.00 0.00 H new ATOM 0 HG3 PRO A 7 2.932 -5.952 2.843 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.380 -3.120 1.903 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.658 -4.621 1.042 1.00 0.00 H new ATOM 83 N CYS A 8 -0.165 -2.100 2.222 1.00 0.00 N ATOM 84 CA CYS A 8 -1.164 -1.049 2.380 1.00 0.00 C ATOM 85 C CYS A 8 -1.751 -0.695 1.031 1.00 0.00 C ATOM 86 O CYS A 8 -2.869 -0.192 0.933 1.00 0.00 O ATOM 87 CB CYS A 8 -0.555 0.190 3.044 1.00 0.00 C ATOM 88 SG CYS A 8 -1.779 1.452 3.537 1.00 0.00 S ATOM 0 H CYS A 8 0.763 -1.773 1.954 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.959 -1.418 3.028 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.004 -0.122 3.926 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.160 0.642 2.357 1.00 0.00 H new ATOM 93 N ALA A 9 -1.034 -1.066 -0.014 1.00 0.00 N ATOM 94 CA ALA A 9 -1.504 -0.869 -1.370 1.00 0.00 C ATOM 95 C ALA A 9 -2.605 -1.870 -1.714 1.00 0.00 C ATOM 96 O ALA A 9 -3.386 -1.647 -2.636 1.00 0.00 O ATOM 97 CB ALA A 9 -0.343 -0.989 -2.335 1.00 0.00 C ATOM 0 H ALA A 9 -0.117 -1.508 0.053 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.929 0.131 -1.455 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.700 -0.840 -3.354 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.406 -0.233 -2.099 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.102 -1.980 -2.247 1.00 0.00 H new ATOM 103 N VAL A 10 -2.709 -2.934 -0.914 1.00 0.00 N ATOM 104 CA VAL A 10 -3.766 -3.925 -1.092 1.00 0.00 C ATOM 105 C VAL A 10 -5.123 -3.308 -0.782 1.00 0.00 C ATOM 106 O VAL A 10 -6.103 -3.566 -1.481 1.00 0.00 O ATOM 107 CB VAL A 10 -3.555 -5.171 -0.195 1.00 0.00 C ATOM 108 CG1 VAL A 10 -4.645 -6.207 -0.433 1.00 0.00 C ATOM 109 CG2 VAL A 10 -2.188 -5.790 -0.438 1.00 0.00 C ATOM 0 H VAL A 10 -2.075 -3.129 -0.139 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.730 -4.247 -2.133 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.610 -4.842 0.843 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.473 -7.071 0.209 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.617 -5.772 -0.202 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.627 -6.521 -1.477 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.064 -6.663 0.203 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.106 -6.093 -1.482 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.412 -5.059 -0.210 1.00 0.00 H new ATOM 119 N LEU A 11 -5.152 -2.445 0.233 1.00 0.00 N ATOM 120 CA LEU A 11 -6.365 -1.721 0.598 1.00 0.00 C ATOM 121 C LEU A 11 -6.886 -0.946 -0.597 1.00 0.00 C ATOM 122 O LEU A 11 -7.884 -1.305 -1.219 1.00 0.00 O ATOM 123 CB LEU A 11 -6.073 -0.743 1.726 1.00 0.00 C ATOM 124 CG LEU A 11 -5.659 -1.408 3.017 1.00 0.00 C ATOM 125 CD1 LEU A 11 -5.026 -0.400 3.961 1.00 0.00 C ATOM 126 CD2 LEU A 11 -6.847 -2.089 3.677 1.00 0.00 C ATOM 0 H LEU A 11 -4.344 -2.231 0.818 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.112 -2.444 0.924 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.283 -0.063 1.409 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.961 -0.138 1.908 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.916 -2.171 2.784 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.735 -0.900 4.885 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.144 0.035 3.491 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.744 0.389 4.186 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.526 -2.562 4.605 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.617 -1.348 3.894 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.252 -2.846 3.005 1.00 0.00 H new ATOM 138 N TYR A 12 -6.120 0.076 -0.927 1.00 0.00 N ATOM 139 CA TYR A 12 -6.358 0.964 -2.057 1.00 0.00 C ATOM 140 C TYR A 12 -5.386 2.109 -1.899 1.00 0.00 C ATOM 141 O TYR A 12 -5.793 3.236 -1.610 1.00 0.00 O ATOM 142 CB TYR A 12 -7.793 1.502 -2.073 1.00 0.00 C ATOM 143 CG TYR A 12 -8.223 2.013 -3.428 1.00 0.00 C ATOM 144 CD1 TYR A 12 -8.147 1.196 -4.546 1.00 0.00 C ATOM 145 CD2 TYR A 12 -8.701 3.305 -3.593 1.00 0.00 C ATOM 146 CE1 TYR A 12 -8.533 1.649 -5.789 1.00 0.00 C ATOM 147 CE2 TYR A 12 -9.091 3.766 -4.836 1.00 0.00 C ATOM 148 CZ TYR A 12 -9.004 2.933 -5.930 1.00 0.00 C ATOM 149 OH TYR A 12 -9.386 3.385 -7.170 1.00 0.00 O ATOM 0 H TYR A 12 -5.283 0.323 -0.398 1.00 0.00 H new ATOM 0 HA TYR A 12 -6.219 0.426 -2.994 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.474 0.711 -1.757 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -7.880 2.308 -1.344 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -7.779 0.186 -4.441 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -8.769 3.960 -2.737 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -8.466 0.998 -6.648 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -9.462 4.774 -4.949 1.00 0.00 H new ATOM 0 HH TYR A 12 -9.696 4.312 -7.099 1.00 0.00 H new ATOM 159 N CYS A 13 -4.122 1.725 -1.732 1.00 0.00 N ATOM 160 CA CYS A 13 -3.109 2.628 -1.219 1.00 0.00 C ATOM 161 C CYS A 13 -3.429 2.925 0.246 1.00 0.00 C ATOM 162 O CYS A 13 -3.107 3.986 0.768 1.00 0.00 O ATOM 163 CB CYS A 13 -3.033 3.922 -2.045 1.00 0.00 C ATOM 164 SG CYS A 13 -1.634 5.006 -1.610 1.00 0.00 S ATOM 0 H CYS A 13 -3.780 0.789 -1.947 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.130 2.156 -1.296 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.962 3.662 -3.101 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.962 4.477 -1.916 1.00 0.00 H new HETATM 169 N NH2 A 14 -4.108 1.992 0.916 1.00 0.00 N TER 172 NH2 A 14