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 34:sc= 0.246 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 74.729 78.998 3.658 1.00 0.00 N ATOM 16 CA ALA A 2 74.902 77.549 3.395 1.00 0.00 C ATOM 17 C ALA A 2 76.408 77.138 3.435 1.00 0.00 C ATOM 18 O ALA A 2 77.110 77.139 2.419 1.00 0.00 O ATOM 19 CB ALA A 2 74.199 77.260 2.057 1.00 0.00 C ATOM 0 HA ALA A 2 74.446 76.935 4.172 1.00 0.00 H new ATOM 0 HB1 ALA A 2 74.297 76.202 1.816 1.00 0.00 H new ATOM 0 HB2 ALA A 2 73.143 77.517 2.138 1.00 0.00 H new ATOM 0 HB3 ALA A 2 74.658 77.856 1.268 1.00 0.00 H new ATOM 25 N GLU A 3 76.880 76.790 4.642 1.00 0.00 N ATOM 26 CA GLU A 3 78.250 76.267 4.865 1.00 0.00 C ATOM 27 C GLU A 3 78.165 74.715 4.983 1.00 0.00 C ATOM 28 O GLU A 3 77.636 74.168 5.958 1.00 0.00 O ATOM 29 CB GLU A 3 78.825 76.975 6.119 1.00 0.00 C ATOM 30 CG GLU A 3 80.280 76.584 6.481 1.00 0.00 C ATOM 31 CD GLU A 3 80.848 77.380 7.642 1.00 0.00 C ATOM 32 OE1 GLU A 3 81.404 78.471 7.403 1.00 0.00 O ATOM 33 OE2 GLU A 3 80.776 76.897 8.791 1.00 0.00 O ATOM 0 H GLU A 3 76.327 76.861 5.496 1.00 0.00 H new ATOM 0 HA GLU A 3 78.932 76.476 4.041 1.00 0.00 H new ATOM 0 HB2 GLU A 3 78.783 78.053 5.961 1.00 0.00 H new ATOM 0 HB3 GLU A 3 78.182 76.752 6.971 1.00 0.00 H new ATOM 0 HG2 GLU A 3 80.312 75.523 6.728 1.00 0.00 H new ATOM 0 HG3 GLU A 3 80.915 76.728 5.607 1.00 0.00 H new ATOM 40 N PHE A 4 78.665 74.007 3.959 1.00 0.00 N ATOM 41 CA PHE A 4 78.661 72.522 3.930 1.00 0.00 C ATOM 42 C PHE A 4 79.900 72.039 3.119 1.00 0.00 C ATOM 43 O PHE A 4 80.063 72.399 1.948 1.00 0.00 O ATOM 44 CB PHE A 4 77.317 71.998 3.342 1.00 0.00 C ATOM 45 CG PHE A 4 76.986 70.553 3.752 1.00 0.00 C ATOM 46 CD1 PHE A 4 77.426 69.471 2.983 1.00 0.00 C ATOM 47 CD2 PHE A 4 76.255 70.312 4.921 1.00 0.00 C ATOM 48 CE1 PHE A 4 77.132 68.166 3.374 1.00 0.00 C ATOM 49 CE2 PHE A 4 75.959 69.007 5.309 1.00 0.00 C ATOM 50 CZ PHE A 4 76.393 67.936 4.532 1.00 0.00 C ATOM 0 H PHE A 4 79.081 74.435 3.132 1.00 0.00 H new ATOM 0 HA PHE A 4 78.735 72.116 4.939 1.00 0.00 H new ATOM 0 HB2 PHE A 4 76.508 72.653 3.667 1.00 0.00 H new ATOM 0 HB3 PHE A 4 77.358 72.058 2.254 1.00 0.00 H new ATOM 0 HD1 PHE A 4 77.996 69.647 2.083 1.00 0.00 H new ATOM 0 HD2 PHE A 4 75.919 71.142 5.525 1.00 0.00 H new ATOM 0 HE1 PHE A 4 77.477 67.333 2.779 1.00 0.00 H new ATOM 0 HE2 PHE A 4 75.394 68.826 6.211 1.00 0.00 H new ATOM 0 HZ PHE A 4 76.156 66.925 4.828 1.00 0.00 H new ATOM 60 N ARG A 5 80.768 71.223 3.742 1.00 0.00 N ATOM 61 CA ARG A 5 81.968 70.650 3.062 1.00 0.00 C ATOM 62 C ARG A 5 81.980 69.089 3.098 1.00 0.00 C ATOM 63 O ARG A 5 81.813 68.458 2.052 1.00 0.00 O ATOM 64 CB ARG A 5 83.269 71.402 3.489 1.00 0.00 C ATOM 65 CG ARG A 5 83.764 71.292 4.957 1.00 0.00 C ATOM 66 CD ARG A 5 85.028 72.129 5.234 1.00 0.00 C ATOM 67 NE ARG A 5 85.442 71.932 6.652 1.00 0.00 N ATOM 68 CZ ARG A 5 86.295 72.704 7.331 1.00 0.00 C ATOM 69 NH1 ARG A 5 86.889 73.759 6.828 1.00 0.00 N ATOM 70 NH2 ARG A 5 86.553 72.392 8.568 1.00 0.00 N ATOM 0 H ARG A 5 80.670 70.939 4.717 1.00 0.00 H new ATOM 0 HA ARG A 5 81.915 70.842 1.990 1.00 0.00 H new ATOM 0 HB2 ARG A 5 84.076 71.053 2.844 1.00 0.00 H new ATOM 0 HB3 ARG A 5 83.122 72.460 3.271 1.00 0.00 H new ATOM 0 HG2 ARG A 5 82.968 71.615 5.628 1.00 0.00 H new ATOM 0 HG3 ARG A 5 83.970 70.247 5.187 1.00 0.00 H new ATOM 0 HD2 ARG A 5 85.832 71.829 4.562 1.00 0.00 H new ATOM 0 HD3 ARG A 5 84.830 73.184 5.043 1.00 0.00 H new ATOM 0 HE ARG A 5 85.038 71.137 7.148 1.00 0.00 H new ATOM 0 HH11 ARG A 5 86.710 74.033 5.862 1.00 0.00 H new ATOM 0 HH12 ARG A 5 87.530 74.306 7.403 1.00 0.00 H new ATOM 0 HH21 ARG A 5 86.108 71.578 8.992 1.00 0.00 H new ATOM 0 HH22 ARG A 5 87.200 72.962 9.113 1.00 0.00 H new ATOM 84 N HIS A 6 82.163 68.464 4.274 1.00 0.00 N ATOM 85 CA HIS A 6 82.142 66.985 4.430 1.00 0.00 C ATOM 86 C HIS A 6 81.552 66.666 5.838 1.00 0.00 C ATOM 87 O HIS A 6 82.171 66.980 6.861 1.00 0.00 O ATOM 88 CB HIS A 6 83.578 66.428 4.219 1.00 0.00 C ATOM 89 CG HIS A 6 83.673 64.904 4.148 1.00 0.00 C ATOM 90 ND1 HIS A 6 83.493 64.178 2.978 1.00 0.00 N ATOM 91 CD2 HIS A 6 83.967 64.051 5.226 1.00 0.00 C ATOM 92 CE1 HIS A 6 83.700 62.915 3.473 1.00 0.00 C ATOM 93 NE2 HIS A 6 83.993 62.735 4.799 1.00 0.00 N ATOM 0 H HIS A 6 82.330 68.963 5.148 1.00 0.00 H new ATOM 0 HA HIS A 6 81.512 66.499 3.685 1.00 0.00 H new ATOM 0 HB2 HIS A 6 83.982 66.846 3.297 1.00 0.00 H new ATOM 0 HB3 HIS A 6 84.212 66.779 5.033 1.00 0.00 H new ATOM 0 HD2 HIS A 6 84.147 64.376 6.240 1.00 0.00 H new ATOM 0 HE1 HIS A 6 83.632 62.061 2.816 1.00 0.00 H new ATOM 0 HE2 HIS A 6 84.177 61.878 5.321 1.00 0.00 H new ATOM 101 N ASP A 7 80.362 66.048 5.871 1.00 0.00 N ATOM 102 CA ASP A 7 79.685 65.645 7.130 1.00 0.00 C ATOM 103 C ASP A 7 79.275 64.143 6.992 1.00 0.00 C ATOM 104 O ASP A 7 78.433 63.779 6.162 1.00 0.00 O ATOM 105 CB ASP A 7 78.500 66.614 7.371 1.00 0.00 C ATOM 106 CG ASP A 7 77.881 66.500 8.757 1.00 0.00 C ATOM 107 OD1 ASP A 7 76.950 65.687 8.932 1.00 0.00 O ATOM 108 OD2 ASP A 7 78.327 67.217 9.676 1.00 0.00 O ATOM 0 H ASP A 7 79.835 65.810 5.030 1.00 0.00 H new ATOM 0 HA ASP A 7 80.327 65.717 8.008 1.00 0.00 H new ATOM 0 HB2 ASP A 7 78.844 67.637 7.221 1.00 0.00 H new ATOM 0 HB3 ASP A 7 77.730 66.424 6.623 1.00 0.00 H new ATOM 113 N SER A 8 79.917 63.269 7.782 1.00 0.00 N ATOM 114 CA SER A 8 79.652 61.805 7.766 1.00 0.00 C ATOM 115 C SER A 8 79.559 61.262 9.218 1.00 0.00 C ATOM 116 O SER A 8 80.525 61.361 9.985 1.00 0.00 O ATOM 117 CB SER A 8 80.753 61.062 6.968 1.00 0.00 C ATOM 118 OG SER A 8 82.045 61.188 7.570 1.00 0.00 O ATOM 0 H SER A 8 80.634 63.547 8.452 1.00 0.00 H new ATOM 0 HA SER A 8 78.698 61.627 7.270 1.00 0.00 H new ATOM 0 HB2 SER A 8 80.492 60.006 6.892 1.00 0.00 H new ATOM 0 HB3 SER A 8 80.789 61.455 5.952 1.00 0.00 H new ATOM 0 HG SER A 8 81.950 61.220 8.545 1.00 0.00 H new ATOM 124 N GLY A 9 78.421 60.653 9.578 1.00 0.00 N ATOM 125 CA GLY A 9 78.213 60.122 10.944 1.00 0.00 C ATOM 126 C GLY A 9 76.794 59.589 11.219 1.00 0.00 C ATOM 127 O GLY A 9 75.879 59.667 10.395 1.00 0.00 O ATOM 0 H GLY A 9 77.630 60.513 8.950 1.00 0.00 H new ATOM 0 HA2 GLY A 9 78.928 59.319 11.120 1.00 0.00 H new ATOM 0 HA3 GLY A 9 78.436 60.910 11.663 1.00 0.00 H new ATOM 131 N TYR A 10 76.641 59.028 12.423 1.00 0.00 N ATOM 132 CA TYR A 10 75.340 58.496 12.911 1.00 0.00 C ATOM 133 C TYR A 10 75.150 58.988 14.376 1.00 0.00 C ATOM 134 O TYR A 10 75.880 58.571 15.282 1.00 0.00 O ATOM 135 CB TYR A 10 75.302 56.941 12.816 1.00 0.00 C ATOM 136 CG TYR A 10 75.166 56.366 11.395 1.00 0.00 C ATOM 137 CD1 TYR A 10 76.307 56.100 10.631 1.00 0.00 C ATOM 138 CD2 TYR A 10 73.902 56.121 10.846 1.00 0.00 C ATOM 139 CE1 TYR A 10 76.185 55.608 9.333 1.00 0.00 C ATOM 140 CE2 TYR A 10 73.783 55.616 9.552 1.00 0.00 C ATOM 141 CZ TYR A 10 74.926 55.358 8.798 1.00 0.00 C ATOM 142 OH TYR A 10 74.820 54.856 7.530 1.00 0.00 O ATOM 0 H TYR A 10 77.404 58.925 13.092 1.00 0.00 H new ATOM 0 HA TYR A 10 74.521 58.861 12.290 1.00 0.00 H new ATOM 0 HB2 TYR A 10 76.214 56.545 13.263 1.00 0.00 H new ATOM 0 HB3 TYR A 10 74.468 56.578 13.417 1.00 0.00 H new ATOM 0 HD1 TYR A 10 77.287 56.277 11.049 1.00 0.00 H new ATOM 0 HD2 TYR A 10 73.015 56.324 11.427 1.00 0.00 H new ATOM 0 HE1 TYR A 10 77.069 55.421 8.742 1.00 0.00 H new ATOM 0 HE2 TYR A 10 72.806 55.425 9.134 1.00 0.00 H new ATOM 0 HH TYR A 10 73.874 54.736 7.304 1.00 0.00 H new