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+ -118:sc= 0.0934 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -1.67! USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.548 5.424 1.596 1.00 0.00 N ATOM 2 CA GLY A 1 4.125 5.608 1.968 1.00 0.00 C ATOM 3 C GLY A 1 3.312 4.350 1.741 1.00 0.00 C ATOM 4 O GLY A 1 3.808 3.387 1.156 1.00 0.00 O ATOM 0 H1 GLY A 1 6.146 5.556 2.436 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.687 4.465 1.219 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.810 6.122 0.871 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.059 5.898 3.017 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.700 6.425 1.384 1.00 0.00 H new ATOM 10 N CYS A 2 2.064 4.350 2.198 1.00 0.00 N ATOM 11 CA CYS A 2 1.204 3.173 2.071 1.00 0.00 C ATOM 12 C CYS A 2 0.792 2.897 0.626 1.00 0.00 C ATOM 13 O CYS A 2 0.453 1.767 0.283 1.00 0.00 O ATOM 14 CB CYS A 2 -0.039 3.304 2.955 1.00 0.00 C ATOM 15 SG CYS A 2 0.136 2.524 4.595 1.00 0.00 S ATOM 0 H CYS A 2 1.625 5.147 2.658 1.00 0.00 H new ATOM 0 HA CYS A 2 1.796 2.322 2.409 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.268 4.361 3.089 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.889 2.856 2.439 1.00 0.00 H new ATOM 20 N CYS A 3 0.871 3.901 -0.235 1.00 0.00 N ATOM 21 CA CYS A 3 0.554 3.703 -1.644 1.00 0.00 C ATOM 22 C CYS A 3 1.754 3.113 -2.375 1.00 0.00 C ATOM 23 O CYS A 3 1.605 2.465 -3.408 1.00 0.00 O ATOM 24 CB CYS A 3 0.120 5.025 -2.292 1.00 0.00 C ATOM 25 SG CYS A 3 -0.455 4.878 -4.019 1.00 0.00 S ATOM 0 H CYS A 3 1.148 4.851 0.012 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.277 3.001 -1.718 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.680 5.462 -1.693 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.958 5.721 -2.261 1.00 0.00 H new ATOM 30 N SER A 4 2.936 3.281 -1.793 1.00 0.00 N ATOM 31 CA SER A 4 4.156 2.731 -2.370 1.00 0.00 C ATOM 32 C SER A 4 4.535 1.408 -1.708 1.00 0.00 C ATOM 33 O SER A 4 5.582 0.835 -2.010 1.00 0.00 O ATOM 34 CB SER A 4 5.308 3.724 -2.209 1.00 0.00 C ATOM 35 OG SER A 4 4.959 5.006 -2.704 1.00 0.00 O ATOM 0 H SER A 4 3.075 3.794 -0.922 1.00 0.00 H new ATOM 0 HA SER A 4 3.970 2.549 -3.429 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.580 3.800 -1.156 1.00 0.00 H new ATOM 0 HB3 SER A 4 6.186 3.354 -2.739 1.00 0.00 H new ATOM 0 HG SER A 4 5.714 5.619 -2.586 1.00 0.00 H new ATOM 41 N THR A 5 3.716 0.946 -0.773 1.00 0.00 N ATOM 42 CA THR A 5 4.017 -0.289 -0.065 1.00 0.00 C ATOM 43 C THR A 5 2.852 -1.274 -0.172 1.00 0.00 C ATOM 44 O THR A 5 1.694 -0.914 0.063 1.00 0.00 O ATOM 45 CB THR A 5 4.362 0.007 1.406 1.00 0.00 C ATOM 46 OG1 THR A 5 4.893 -1.142 2.047 1.00 0.00 O ATOM 47 CG2 THR A 5 3.183 0.479 2.231 1.00 0.00 C ATOM 0 H THR A 5 2.848 1.402 -0.490 1.00 0.00 H new ATOM 0 HA THR A 5 4.887 -0.753 -0.531 1.00 0.00 H new ATOM 0 HB THR A 5 5.095 0.812 1.358 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.106 -0.928 2.979 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.507 0.666 3.255 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.784 1.399 1.803 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.408 -0.288 2.230 1.00 0.00 H new ATOM 55 N PRO A 6 3.146 -2.518 -0.601 1.00 0.00 N ATOM 56 CA PRO A 6 2.135 -3.572 -0.794 1.00 0.00 C ATOM 57 C PRO A 6 1.162 -3.750 0.387 1.00 0.00 C ATOM 58 O PRO A 6 -0.033 -3.898 0.155 1.00 0.00 O ATOM 59 CB PRO A 6 2.976 -4.830 -1.008 1.00 0.00 C ATOM 60 CG PRO A 6 4.248 -4.331 -1.602 1.00 0.00 C ATOM 61 CD PRO A 6 4.497 -2.984 -0.980 1.00 0.00 C ATOM 0 HA PRO A 6 1.472 -3.327 -1.624 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.155 -5.353 -0.068 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.476 -5.533 -1.674 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.071 -5.015 -1.393 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.167 -4.251 -2.686 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.153 -3.059 -0.113 1.00 0.00 H new ATOM 0 HD3 PRO A 6 4.974 -2.301 -1.682 1.00 0.00 H new ATOM 69 N PRO A 7 1.636 -3.800 1.665 1.00 0.00 N ATOM 70 CA PRO A 7 0.747 -4.001 2.827 1.00 0.00 C ATOM 71 C PRO A 7 -0.436 -3.031 2.877 1.00 0.00 C ATOM 72 O PRO A 7 -1.485 -3.350 3.437 1.00 0.00 O ATOM 73 CB PRO A 7 1.670 -3.768 4.025 1.00 0.00 C ATOM 74 CG PRO A 7 3.027 -4.123 3.529 1.00 0.00 C ATOM 75 CD PRO A 7 3.054 -3.710 2.086 1.00 0.00 C ATOM 0 HA PRO A 7 0.284 -4.988 2.796 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.629 -2.732 4.361 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.383 -4.390 4.873 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.799 -3.606 4.099 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.215 -5.192 3.634 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.443 -2.699 1.967 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.690 -4.368 1.494 1.00 0.00 H new ATOM 83 N CYS A 8 -0.296 -1.873 2.245 1.00 0.00 N ATOM 84 CA CYS A 8 -1.397 -0.920 2.182 1.00 0.00 C ATOM 85 C CYS A 8 -1.949 -0.834 0.768 1.00 0.00 C ATOM 86 O CYS A 8 -3.108 -0.477 0.565 1.00 0.00 O ATOM 87 CB CYS A 8 -0.951 0.472 2.628 1.00 0.00 C ATOM 88 SG CYS A 8 -0.103 0.533 4.241 1.00 0.00 S ATOM 0 H CYS A 8 0.558 -1.573 1.774 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.174 -1.276 2.858 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.285 0.884 1.869 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.826 1.121 2.670 1.00 0.00 H new ATOM 93 N ALA A 9 -1.106 -1.134 -0.213 1.00 0.00 N ATOM 94 CA ALA A 9 -1.498 -1.055 -1.616 1.00 0.00 C ATOM 95 C ALA A 9 -2.563 -2.087 -1.963 1.00 0.00 C ATOM 96 O ALA A 9 -3.248 -1.962 -2.980 1.00 0.00 O ATOM 97 CB ALA A 9 -0.288 -1.226 -2.518 1.00 0.00 C ATOM 0 H ALA A 9 -0.143 -1.435 -0.062 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.927 -0.066 -1.780 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.600 -1.164 -3.561 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.436 -0.439 -2.309 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.169 -2.198 -2.333 1.00 0.00 H new ATOM 103 N VAL A 10 -2.746 -3.069 -1.088 1.00 0.00 N ATOM 104 CA VAL A 10 -3.795 -4.061 -1.275 1.00 0.00 C ATOM 105 C VAL A 10 -5.158 -3.445 -0.976 1.00 0.00 C ATOM 106 O VAL A 10 -6.154 -3.780 -1.610 1.00 0.00 O ATOM 107 CB VAL A 10 -3.575 -5.299 -0.376 1.00 0.00 C ATOM 108 CG1 VAL A 10 -4.669 -6.331 -0.586 1.00 0.00 C ATOM 109 CG2 VAL A 10 -2.214 -5.917 -0.644 1.00 0.00 C ATOM 0 H VAL A 10 -2.184 -3.198 -0.247 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.760 -4.387 -2.314 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.614 -4.968 0.662 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.487 -7.190 0.060 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.636 -5.891 -0.341 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.670 -6.653 -1.627 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.077 -6.787 -0.002 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.153 -6.223 -1.688 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.434 -5.185 -0.434 1.00 0.00 H new ATOM 119 N LEU A 11 -5.181 -2.510 -0.033 1.00 0.00 N ATOM 120 CA LEU A 11 -6.410 -1.814 0.325 1.00 0.00 C ATOM 121 C LEU A 11 -6.885 -0.956 -0.833 1.00 0.00 C ATOM 122 O LEU A 11 -7.950 -1.175 -1.407 1.00 0.00 O ATOM 123 CB LEU A 11 -6.175 -0.923 1.531 1.00 0.00 C ATOM 124 CG LEU A 11 -5.594 -1.662 2.712 1.00 0.00 C ATOM 125 CD1 LEU A 11 -4.976 -0.696 3.706 1.00 0.00 C ATOM 126 CD2 LEU A 11 -6.654 -2.516 3.384 1.00 0.00 C ATOM 0 H LEU A 11 -4.361 -2.217 0.498 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.168 -2.560 0.562 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.502 -0.113 1.251 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.119 -0.465 1.826 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.806 -2.319 2.344 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.565 -1.253 4.547 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.179 -0.133 3.219 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.740 -0.007 4.066 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.215 -3.040 4.233 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.467 -1.879 3.732 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.042 -3.243 2.670 1.00 0.00 H new ATOM 138 N TYR A 12 -6.050 0.024 -1.137 1.00 0.00 N ATOM 139 CA TYR A 12 -6.265 1.000 -2.198 1.00 0.00 C ATOM 140 C TYR A 12 -5.208 2.074 -2.014 1.00 0.00 C ATOM 141 O TYR A 12 -5.518 3.201 -1.625 1.00 0.00 O ATOM 142 CB TYR A 12 -7.671 1.615 -2.130 1.00 0.00 C ATOM 143 CG TYR A 12 -8.024 2.482 -3.323 1.00 0.00 C ATOM 144 CD1 TYR A 12 -7.625 2.133 -4.610 1.00 0.00 C ATOM 145 CD2 TYR A 12 -8.768 3.642 -3.164 1.00 0.00 C ATOM 146 CE1 TYR A 12 -7.952 2.921 -5.697 1.00 0.00 C ATOM 147 CE2 TYR A 12 -9.099 4.434 -4.246 1.00 0.00 C ATOM 148 CZ TYR A 12 -8.692 4.070 -5.510 1.00 0.00 C ATOM 149 OH TYR A 12 -9.024 4.861 -6.590 1.00 0.00 O ATOM 0 H TYR A 12 -5.173 0.169 -0.636 1.00 0.00 H new ATOM 0 HA TYR A 12 -6.187 0.521 -3.174 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.404 0.812 -2.048 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -7.751 2.214 -1.223 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -7.050 1.231 -4.762 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -9.094 3.931 -2.176 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -7.630 2.639 -6.688 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -9.675 5.336 -4.101 1.00 0.00 H new ATOM 0 HH TYR A 12 -9.548 5.631 -6.283 1.00 0.00 H new ATOM 159 N CYS A 13 -3.956 1.612 -1.989 1.00 0.00 N ATOM 160 CA CYS A 13 -2.838 2.428 -1.528 1.00 0.00 C ATOM 161 C CYS A 13 -2.972 2.693 -0.032 1.00 0.00 C ATOM 162 O CYS A 13 -2.281 3.540 0.529 1.00 0.00 O ATOM 163 CB CYS A 13 -2.734 3.746 -2.305 1.00 0.00 C ATOM 164 SG CYS A 13 -2.001 3.553 -3.965 1.00 0.00 S ATOM 0 H CYS A 13 -3.693 0.672 -2.285 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.918 1.874 -1.713 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.729 4.181 -2.404 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.134 4.451 -1.731 1.00 0.00 H new HETATM 169 N NH2 A 14 -3.853 1.947 0.632 1.00 0.00 N TER 172 NH2 A 14