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 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 32.587 56.895 -3.026 1.00 0.00 N ATOM 16 CA ALA A 2 32.851 56.762 -1.572 1.00 0.00 C ATOM 17 C ALA A 2 33.106 58.134 -0.873 1.00 0.00 C ATOM 18 O ALA A 2 33.936 58.933 -1.318 1.00 0.00 O ATOM 19 CB ALA A 2 34.073 55.838 -1.424 1.00 0.00 C ATOM 0 HA ALA A 2 31.972 56.346 -1.080 1.00 0.00 H new ATOM 0 HB1 ALA A 2 34.306 55.710 -0.367 1.00 0.00 H new ATOM 0 HB2 ALA A 2 33.851 54.867 -1.867 1.00 0.00 H new ATOM 0 HB3 ALA A 2 34.929 56.282 -1.933 1.00 0.00 H new ATOM 25 N GLU A 3 32.410 58.362 0.251 1.00 0.00 N ATOM 26 CA GLU A 3 32.553 59.597 1.064 1.00 0.00 C ATOM 27 C GLU A 3 32.861 59.177 2.535 1.00 0.00 C ATOM 28 O GLU A 3 32.029 58.568 3.219 1.00 0.00 O ATOM 29 CB GLU A 3 31.250 60.421 0.904 1.00 0.00 C ATOM 30 CG GLU A 3 31.314 61.871 1.443 1.00 0.00 C ATOM 31 CD GLU A 3 29.987 62.604 1.322 1.00 0.00 C ATOM 32 OE1 GLU A 3 29.176 62.535 2.272 1.00 0.00 O ATOM 33 OE2 GLU A 3 29.758 63.266 0.289 1.00 0.00 O ATOM 0 H GLU A 3 31.731 57.701 0.629 1.00 0.00 H new ATOM 0 HA GLU A 3 33.377 60.231 0.738 1.00 0.00 H new ATOM 0 HB2 GLU A 3 30.989 60.455 -0.154 1.00 0.00 H new ATOM 0 HB3 GLU A 3 30.443 59.896 1.415 1.00 0.00 H new ATOM 0 HG2 GLU A 3 31.619 61.852 2.489 1.00 0.00 H new ATOM 0 HG3 GLU A 3 32.080 62.423 0.898 1.00 0.00 H new ATOM 40 N PHE A 4 34.075 59.489 3.017 1.00 0.00 N ATOM 41 CA PHE A 4 34.508 59.142 4.400 1.00 0.00 C ATOM 42 C PHE A 4 34.152 60.305 5.377 1.00 0.00 C ATOM 43 O PHE A 4 34.629 61.435 5.221 1.00 0.00 O ATOM 44 CB PHE A 4 36.031 58.825 4.429 1.00 0.00 C ATOM 45 CG PHE A 4 36.456 57.511 3.743 1.00 0.00 C ATOM 46 CD1 PHE A 4 36.491 56.311 4.463 1.00 0.00 C ATOM 47 CD2 PHE A 4 36.815 57.509 2.390 1.00 0.00 C ATOM 48 CE1 PHE A 4 36.878 55.127 3.837 1.00 0.00 C ATOM 49 CE2 PHE A 4 37.199 56.324 1.766 1.00 0.00 C ATOM 50 CZ PHE A 4 37.231 55.135 2.490 1.00 0.00 C ATOM 0 H PHE A 4 34.784 59.983 2.475 1.00 0.00 H new ATOM 0 HA PHE A 4 33.977 58.248 4.727 1.00 0.00 H new ATOM 0 HB2 PHE A 4 36.564 59.649 3.955 1.00 0.00 H new ATOM 0 HB3 PHE A 4 36.356 58.792 5.469 1.00 0.00 H new ATOM 0 HD1 PHE A 4 36.217 56.302 5.508 1.00 0.00 H new ATOM 0 HD2 PHE A 4 36.794 58.430 1.827 1.00 0.00 H new ATOM 0 HE1 PHE A 4 36.904 54.204 4.397 1.00 0.00 H new ATOM 0 HE2 PHE A 4 37.472 56.328 0.721 1.00 0.00 H new ATOM 0 HZ PHE A 4 37.530 54.217 2.006 1.00 0.00 H new ATOM 60 N ARG A 5 33.324 60.017 6.396 1.00 0.00 N ATOM 61 CA ARG A 5 32.966 61.013 7.445 1.00 0.00 C ATOM 62 C ARG A 5 34.008 60.970 8.606 1.00 0.00 C ATOM 63 O ARG A 5 34.194 59.939 9.261 1.00 0.00 O ATOM 64 CB ARG A 5 31.522 60.758 7.961 1.00 0.00 C ATOM 65 CG ARG A 5 30.393 61.113 6.960 1.00 0.00 C ATOM 66 CD ARG A 5 28.990 60.809 7.520 1.00 0.00 C ATOM 67 NE ARG A 5 27.943 61.216 6.537 1.00 0.00 N ATOM 68 CZ ARG A 5 27.258 60.404 5.729 1.00 0.00 C ATOM 69 NH1 ARG A 5 27.409 59.103 5.697 1.00 0.00 N ATOM 70 NH2 ARG A 5 26.387 60.936 4.921 1.00 0.00 N ATOM 0 H ARG A 5 32.885 59.105 6.524 1.00 0.00 H new ATOM 0 HA ARG A 5 32.990 62.013 7.012 1.00 0.00 H new ATOM 0 HB2 ARG A 5 31.430 59.706 8.230 1.00 0.00 H new ATOM 0 HB3 ARG A 5 31.372 61.335 8.873 1.00 0.00 H new ATOM 0 HG2 ARG A 5 30.457 62.171 6.705 1.00 0.00 H new ATOM 0 HG3 ARG A 5 30.541 60.553 6.037 1.00 0.00 H new ATOM 0 HD2 ARG A 5 28.900 59.745 7.738 1.00 0.00 H new ATOM 0 HD3 ARG A 5 28.843 61.341 8.460 1.00 0.00 H new ATOM 0 HE ARG A 5 27.730 62.212 6.477 1.00 0.00 H new ATOM 0 HH11 ARG A 5 28.084 58.653 6.315 1.00 0.00 H new ATOM 0 HH12 ARG A 5 26.852 58.541 5.054 1.00 0.00 H new ATOM 0 HH21 ARG A 5 26.244 61.946 4.918 1.00 0.00 H new ATOM 0 HH22 ARG A 5 25.847 60.343 4.291 1.00 0.00 H new ATOM 84 N HIS A 6 34.685 62.104 8.841 1.00 0.00 N ATOM 85 CA HIS A 6 35.674 62.252 9.943 1.00 0.00 C ATOM 86 C HIS A 6 35.026 63.018 11.137 1.00 0.00 C ATOM 87 O HIS A 6 34.569 64.155 10.977 1.00 0.00 O ATOM 88 CB HIS A 6 36.922 63.014 9.417 1.00 0.00 C ATOM 89 CG HIS A 6 37.823 62.216 8.476 1.00 0.00 C ATOM 90 ND1 HIS A 6 38.861 61.407 8.916 1.00 0.00 N ATOM 91 CD2 HIS A 6 37.736 62.200 7.073 1.00 0.00 C ATOM 92 CE1 HIS A 6 39.322 60.965 7.702 1.00 0.00 C ATOM 93 NE2 HIS A 6 38.715 61.379 6.545 1.00 0.00 N ATOM 0 H HIS A 6 34.570 62.948 8.280 1.00 0.00 H new ATOM 0 HA HIS A 6 35.983 61.267 10.293 1.00 0.00 H new ATOM 0 HB2 HIS A 6 36.587 63.912 8.899 1.00 0.00 H new ATOM 0 HB3 HIS A 6 37.515 63.341 10.271 1.00 0.00 H new ATOM 0 HD2 HIS A 6 37.010 62.749 6.492 1.00 0.00 H new ATOM 0 HE1 HIS A 6 40.164 60.290 7.658 1.00 0.00 H new ATOM 0 HE2 HIS A 6 38.925 61.148 5.574 1.00 0.00 H new ATOM 101 N ASP A 7 35.025 62.396 12.326 1.00 0.00 N ATOM 102 CA ASP A 7 34.422 62.991 13.558 1.00 0.00 C ATOM 103 C ASP A 7 35.416 62.929 14.767 1.00 0.00 C ATOM 104 O ASP A 7 35.787 63.980 15.297 1.00 0.00 O ATOM 105 CB ASP A 7 33.034 62.352 13.856 1.00 0.00 C ATOM 106 CG ASP A 7 31.910 62.761 12.900 1.00 0.00 C ATOM 107 OD1 ASP A 7 31.345 63.861 13.079 1.00 0.00 O ATOM 108 OD2 ASP A 7 31.580 61.983 11.977 1.00 0.00 O ATOM 0 H ASP A 7 35.435 61.474 12.474 1.00 0.00 H new ATOM 0 HA ASP A 7 34.239 64.051 13.384 1.00 0.00 H new ATOM 0 HB2 ASP A 7 33.137 61.267 13.827 1.00 0.00 H new ATOM 0 HB3 ASP A 7 32.740 62.617 14.872 1.00 0.00 H new ATOM 113 N SER A 8 35.859 61.728 15.202 1.00 0.00 N ATOM 114 CA SER A 8 36.824 61.570 16.329 1.00 0.00 C ATOM 115 C SER A 8 37.933 60.541 15.955 1.00 0.00 C ATOM 116 O SER A 8 37.644 59.393 15.597 1.00 0.00 O ATOM 117 CB SER A 8 36.090 61.125 17.616 1.00 0.00 C ATOM 118 OG SER A 8 35.181 62.130 18.069 1.00 0.00 O ATOM 0 H SER A 8 35.564 60.843 14.789 1.00 0.00 H new ATOM 0 HA SER A 8 37.294 62.536 16.516 1.00 0.00 H new ATOM 0 HB2 SER A 8 35.547 60.199 17.426 1.00 0.00 H new ATOM 0 HB3 SER A 8 36.819 60.912 18.398 1.00 0.00 H new ATOM 0 HG SER A 8 34.730 61.821 18.882 1.00 0.00 H new ATOM 124 N GLY A 9 39.206 60.950 16.063 1.00 0.00 N ATOM 125 CA GLY A 9 40.357 60.078 15.715 1.00 0.00 C ATOM 126 C GLY A 9 41.597 60.889 15.309 1.00 0.00 C ATOM 127 O GLY A 9 41.866 61.064 14.120 1.00 0.00 O ATOM 0 H GLY A 9 39.473 61.879 16.388 1.00 0.00 H new ATOM 0 HA2 GLY A 9 40.602 59.445 16.568 1.00 0.00 H new ATOM 0 HA3 GLY A 9 40.074 59.415 14.897 1.00 0.00 H new ATOM 131 N TYR A 10 42.352 61.373 16.304 1.00 0.00 N ATOM 132 CA TYR A 10 43.608 62.137 16.068 1.00 0.00 C ATOM 133 C TYR A 10 44.834 61.174 15.969 1.00 0.00 C ATOM 134 O TYR A 10 45.086 60.377 16.880 1.00 0.00 O ATOM 135 CB TYR A 10 43.826 63.182 17.203 1.00 0.00 C ATOM 136 CG TYR A 10 42.873 64.388 17.191 1.00 0.00 C ATOM 137 CD1 TYR A 10 43.194 65.539 16.462 1.00 0.00 C ATOM 138 CD2 TYR A 10 41.675 64.345 17.911 1.00 0.00 C ATOM 139 CE1 TYR A 10 42.326 66.630 16.455 1.00 0.00 C ATOM 140 CE2 TYR A 10 40.807 65.434 17.896 1.00 0.00 C ATOM 141 CZ TYR A 10 41.135 66.576 17.172 1.00 0.00 C ATOM 142 OH TYR A 10 40.284 67.648 17.168 1.00 0.00 O ATOM 0 H TYR A 10 42.122 61.254 17.291 1.00 0.00 H new ATOM 0 HA TYR A 10 43.514 62.666 15.119 1.00 0.00 H new ATOM 0 HB2 TYR A 10 43.728 62.674 18.163 1.00 0.00 H new ATOM 0 HB3 TYR A 10 44.850 63.551 17.140 1.00 0.00 H new ATOM 0 HD1 TYR A 10 44.117 65.582 15.903 1.00 0.00 H new ATOM 0 HD2 TYR A 10 41.422 63.463 18.481 1.00 0.00 H new ATOM 0 HE1 TYR A 10 42.578 67.517 15.893 1.00 0.00 H new ATOM 0 HE2 TYR A 10 39.879 65.392 18.447 1.00 0.00 H new ATOM 0 HH TYR A 10 39.499 67.444 17.718 1.00 0.00 H new