USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 61 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 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 26:sc= 0.24 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 37.410 32.701 -11.862 1.00 0.00 N ATOM 16 CA ALA A 2 38.466 32.046 -11.039 1.00 0.00 C ATOM 17 C ALA A 2 39.859 32.762 -10.985 1.00 0.00 C ATOM 18 O ALA A 2 40.422 32.881 -9.894 1.00 0.00 O ATOM 19 CB ALA A 2 38.564 30.587 -11.528 1.00 0.00 C ATOM 0 HA ALA A 2 38.161 32.108 -9.994 1.00 0.00 H new ATOM 0 HB1 ALA A 2 39.327 30.061 -10.954 1.00 0.00 H new ATOM 0 HB2 ALA A 2 37.602 30.092 -11.391 1.00 0.00 H new ATOM 0 HB3 ALA A 2 38.832 30.575 -12.585 1.00 0.00 H new ATOM 25 N GLU A 3 40.418 33.218 -12.124 1.00 0.00 N ATOM 26 CA GLU A 3 41.703 33.976 -12.152 1.00 0.00 C ATOM 27 C GLU A 3 41.526 35.497 -11.831 1.00 0.00 C ATOM 28 O GLU A 3 40.555 36.149 -12.218 1.00 0.00 O ATOM 29 CB GLU A 3 42.393 33.774 -13.531 1.00 0.00 C ATOM 30 CG GLU A 3 43.161 32.437 -13.684 1.00 0.00 C ATOM 31 CD GLU A 3 43.797 32.248 -15.051 1.00 0.00 C ATOM 32 OE1 GLU A 3 44.936 32.721 -15.253 1.00 0.00 O ATOM 33 OE2 GLU A 3 43.170 31.609 -15.920 1.00 0.00 O ATOM 0 H GLU A 3 40.004 33.078 -13.045 1.00 0.00 H new ATOM 0 HA GLU A 3 42.337 33.577 -11.360 1.00 0.00 H new ATOM 0 HB2 GLU A 3 41.636 33.833 -14.313 1.00 0.00 H new ATOM 0 HB3 GLU A 3 43.088 34.597 -13.698 1.00 0.00 H new ATOM 0 HG2 GLU A 3 43.938 32.386 -12.922 1.00 0.00 H new ATOM 0 HG3 GLU A 3 42.475 31.611 -13.495 1.00 0.00 H new ATOM 40 N PHE A 4 42.513 36.074 -11.129 1.00 0.00 N ATOM 41 CA PHE A 4 42.486 37.503 -10.706 1.00 0.00 C ATOM 42 C PHE A 4 43.001 38.449 -11.840 1.00 0.00 C ATOM 43 O PHE A 4 44.076 38.226 -12.407 1.00 0.00 O ATOM 44 CB PHE A 4 43.352 37.673 -9.424 1.00 0.00 C ATOM 45 CG PHE A 4 42.854 36.940 -8.163 1.00 0.00 C ATOM 46 CD1 PHE A 4 41.959 37.560 -7.285 1.00 0.00 C ATOM 47 CD2 PHE A 4 43.289 35.637 -7.893 1.00 0.00 C ATOM 48 CE1 PHE A 4 41.504 36.885 -6.154 1.00 0.00 C ATOM 49 CE2 PHE A 4 42.828 34.962 -6.766 1.00 0.00 C ATOM 50 CZ PHE A 4 41.938 35.586 -5.896 1.00 0.00 C ATOM 0 H PHE A 4 43.353 35.576 -10.834 1.00 0.00 H new ATOM 0 HA PHE A 4 41.454 37.782 -10.495 1.00 0.00 H new ATOM 0 HB2 PHE A 4 44.362 37.327 -9.645 1.00 0.00 H new ATOM 0 HB3 PHE A 4 43.422 38.737 -9.197 1.00 0.00 H new ATOM 0 HD1 PHE A 4 41.619 38.566 -7.484 1.00 0.00 H new ATOM 0 HD2 PHE A 4 43.985 35.153 -8.562 1.00 0.00 H new ATOM 0 HE1 PHE A 4 40.815 37.369 -5.477 1.00 0.00 H new ATOM 0 HE2 PHE A 4 43.161 33.954 -6.567 1.00 0.00 H new ATOM 0 HZ PHE A 4 41.584 35.063 -5.020 1.00 0.00 H new ATOM 60 N ARG A 5 42.255 39.529 -12.147 1.00 0.00 N ATOM 61 CA ARG A 5 42.646 40.495 -13.221 1.00 0.00 C ATOM 62 C ARG A 5 43.746 41.527 -12.802 1.00 0.00 C ATOM 63 O ARG A 5 44.807 41.583 -13.429 1.00 0.00 O ATOM 64 CB ARG A 5 41.376 41.078 -13.918 1.00 0.00 C ATOM 65 CG ARG A 5 40.427 42.047 -13.149 1.00 0.00 C ATOM 66 CD ARG A 5 40.704 43.562 -13.306 1.00 0.00 C ATOM 67 NE ARG A 5 40.255 44.090 -14.627 1.00 0.00 N ATOM 68 CZ ARG A 5 39.117 44.746 -14.868 1.00 0.00 C ATOM 69 NH1 ARG A 5 38.184 44.949 -13.971 1.00 0.00 N ATOM 70 NH2 ARG A 5 38.918 45.210 -16.069 1.00 0.00 N ATOM 0 H ARG A 5 41.381 39.763 -11.676 1.00 0.00 H new ATOM 0 HA ARG A 5 43.179 39.940 -13.993 1.00 0.00 H new ATOM 0 HB2 ARG A 5 41.712 41.600 -14.814 1.00 0.00 H new ATOM 0 HB3 ARG A 5 40.773 40.232 -14.249 1.00 0.00 H new ATOM 0 HG2 ARG A 5 39.405 41.852 -13.475 1.00 0.00 H new ATOM 0 HG3 ARG A 5 40.476 41.800 -12.088 1.00 0.00 H new ATOM 0 HD2 ARG A 5 40.196 44.106 -12.509 1.00 0.00 H new ATOM 0 HD3 ARG A 5 41.772 43.747 -13.188 1.00 0.00 H new ATOM 0 HE ARG A 5 40.876 43.935 -15.421 1.00 0.00 H new ATOM 0 HH11 ARG A 5 38.304 44.597 -13.021 1.00 0.00 H new ATOM 0 HH12 ARG A 5 37.337 45.459 -14.222 1.00 0.00 H new ATOM 0 HH21 ARG A 5 39.622 45.068 -16.794 1.00 0.00 H new ATOM 0 HH22 ARG A 5 38.059 45.715 -16.285 1.00 0.00 H new ATOM 84 N HIS A 6 43.499 42.341 -11.762 1.00 0.00 N ATOM 85 CA HIS A 6 44.476 43.331 -11.237 1.00 0.00 C ATOM 86 C HIS A 6 44.212 43.462 -9.705 1.00 0.00 C ATOM 87 O HIS A 6 43.190 44.018 -9.288 1.00 0.00 O ATOM 88 CB HIS A 6 44.331 44.665 -12.025 1.00 0.00 C ATOM 89 CG HIS A 6 45.395 45.718 -11.722 1.00 0.00 C ATOM 90 ND1 HIS A 6 45.221 46.737 -10.795 1.00 0.00 N ATOM 91 CD2 HIS A 6 46.649 45.822 -12.349 1.00 0.00 C ATOM 92 CE1 HIS A 6 46.428 47.373 -10.940 1.00 0.00 C ATOM 93 NE2 HIS A 6 47.344 46.907 -11.847 1.00 0.00 N ATOM 0 H HIS A 6 42.614 42.337 -11.254 1.00 0.00 H new ATOM 0 HA HIS A 6 45.512 43.021 -11.375 1.00 0.00 H new ATOM 0 HB2 HIS A 6 44.356 44.443 -13.092 1.00 0.00 H new ATOM 0 HB3 HIS A 6 43.350 45.090 -11.811 1.00 0.00 H new ATOM 0 HD2 HIS A 6 47.016 45.152 -13.112 1.00 0.00 H new ATOM 0 HE1 HIS A 6 46.656 48.241 -10.339 1.00 0.00 H new ATOM 0 HE2 HIS A 6 48.272 47.259 -12.084 1.00 0.00 H new ATOM 101 N ASP A 7 45.126 42.915 -8.889 1.00 0.00 N ATOM 102 CA ASP A 7 45.041 42.969 -7.405 1.00 0.00 C ATOM 103 C ASP A 7 46.455 43.374 -6.875 1.00 0.00 C ATOM 104 O ASP A 7 47.436 42.637 -7.039 1.00 0.00 O ATOM 105 CB ASP A 7 44.539 41.594 -6.889 1.00 0.00 C ATOM 106 CG ASP A 7 44.156 41.573 -5.411 1.00 0.00 C ATOM 107 OD1 ASP A 7 45.057 41.651 -4.550 1.00 0.00 O ATOM 108 OD2 ASP A 7 42.951 41.465 -5.108 1.00 0.00 O ATOM 0 H ASP A 7 45.950 42.420 -9.231 1.00 0.00 H new ATOM 0 HA ASP A 7 44.329 43.709 -7.041 1.00 0.00 H new ATOM 0 HB2 ASP A 7 43.674 41.292 -7.480 1.00 0.00 H new ATOM 0 HB3 ASP A 7 45.317 40.850 -7.060 1.00 0.00 H new ATOM 113 N SER A 8 46.562 44.575 -6.284 1.00 0.00 N ATOM 114 CA SER A 8 47.842 45.104 -5.740 1.00 0.00 C ATOM 115 C SER A 8 47.629 45.711 -4.325 1.00 0.00 C ATOM 116 O SER A 8 46.860 46.667 -4.164 1.00 0.00 O ATOM 117 CB SER A 8 48.449 46.149 -6.710 1.00 0.00 C ATOM 118 OG SER A 8 47.620 47.306 -6.854 1.00 0.00 O ATOM 0 H SER A 8 45.773 45.211 -6.166 1.00 0.00 H new ATOM 0 HA SER A 8 48.547 44.278 -5.645 1.00 0.00 H new ATOM 0 HB2 SER A 8 49.431 46.452 -6.345 1.00 0.00 H new ATOM 0 HB3 SER A 8 48.600 45.689 -7.687 1.00 0.00 H new ATOM 0 HG SER A 8 47.070 47.417 -6.050 1.00 0.00 H new ATOM 124 N GLY A 9 48.343 45.187 -3.315 1.00 0.00 N ATOM 125 CA GLY A 9 48.184 45.637 -1.909 1.00 0.00 C ATOM 126 C GLY A 9 47.050 44.925 -1.141 1.00 0.00 C ATOM 127 O GLY A 9 46.993 43.695 -1.096 1.00 0.00 O ATOM 0 H GLY A 9 49.038 44.451 -3.439 1.00 0.00 H new ATOM 0 HA2 GLY A 9 49.123 45.476 -1.379 1.00 0.00 H new ATOM 0 HA3 GLY A 9 47.994 46.710 -1.902 1.00 0.00 H new ATOM 131 N TYR A 10 46.183 45.715 -0.496 1.00 0.00 N ATOM 132 CA TYR A 10 45.011 45.189 0.261 1.00 0.00 C ATOM 133 C TYR A 10 43.794 46.117 -0.023 1.00 0.00 C ATOM 134 O TYR A 10 43.852 47.325 0.244 1.00 0.00 O ATOM 135 CB TYR A 10 45.307 45.149 1.789 1.00 0.00 C ATOM 136 CG TYR A 10 46.283 44.059 2.261 1.00 0.00 C ATOM 137 CD1 TYR A 10 45.811 42.785 2.595 1.00 0.00 C ATOM 138 CD2 TYR A 10 47.654 44.326 2.344 1.00 0.00 C ATOM 139 CE1 TYR A 10 46.700 41.790 2.998 1.00 0.00 C ATOM 140 CE2 TYR A 10 48.541 43.325 2.734 1.00 0.00 C ATOM 141 CZ TYR A 10 48.063 42.062 3.066 1.00 0.00 C ATOM 142 OH TYR A 10 48.934 41.081 3.456 1.00 0.00 O ATOM 0 H TYR A 10 46.262 46.732 -0.476 1.00 0.00 H new ATOM 0 HA TYR A 10 44.797 44.170 -0.061 1.00 0.00 H new ATOM 0 HB2 TYR A 10 45.706 46.119 2.087 1.00 0.00 H new ATOM 0 HB3 TYR A 10 44.363 45.017 2.318 1.00 0.00 H new ATOM 0 HD1 TYR A 10 44.754 42.572 2.540 1.00 0.00 H new ATOM 0 HD2 TYR A 10 48.026 45.311 2.105 1.00 0.00 H new ATOM 0 HE1 TYR A 10 46.331 40.809 3.257 1.00 0.00 H new ATOM 0 HE2 TYR A 10 49.600 43.530 2.779 1.00 0.00 H new ATOM 0 HH TYR A 10 49.848 41.434 3.449 1.00 0.00 H new