USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 123 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 1 SER N :NH3+ -139:sc= -4.29! (180deg=-8.09!) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0097 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 14.695 10.176 10.292 1.00 42.01 N ATOM 2 CA SER A 1 14.645 9.816 11.704 1.00 2.42 C ATOM 3 C SER A 1 15.463 8.557 11.973 1.00 31.13 C ATOM 4 O SER A 1 16.022 7.958 11.055 1.00 53.33 O ATOM 5 CB SER A 1 13.196 9.602 12.147 1.00 64.14 C ATOM 6 OG SER A 1 13.088 9.612 13.559 1.00 12.44 O ATOM 0 H1 SER A 1 14.793 11.207 10.200 1.00 42.01 H new ATOM 0 H2 SER A 1 15.509 9.709 9.843 1.00 42.01 H new ATOM 0 H3 SER A 1 13.819 9.868 9.824 1.00 42.01 H new ATOM 0 HA SER A 1 15.075 10.637 12.278 1.00 2.42 H new ATOM 0 HB2 SER A 1 12.564 10.384 11.725 1.00 64.14 H new ATOM 0 HB3 SER A 1 12.830 8.652 11.758 1.00 64.14 H new ATOM 0 HG SER A 1 12.152 9.475 13.816 1.00 12.44 H new ATOM 12 N ALA A 2 15.528 8.161 13.240 1.00 30.23 N ATOM 13 CA ALA A 2 16.275 6.972 13.632 1.00 60.14 C ATOM 14 C ALA A 2 15.529 5.701 13.239 1.00 2.01 C ATOM 15 O ALA A 2 16.126 4.631 13.122 1.00 51.25 O ATOM 16 CB ALA A 2 16.545 6.987 15.129 1.00 55.01 C ATOM 0 H ALA A 2 15.072 8.646 14.013 1.00 30.23 H new ATOM 0 HA ALA A 2 17.228 6.981 13.103 1.00 60.14 H new ATOM 0 HB1 ALA A 2 17.103 6.093 15.407 1.00 55.01 H new ATOM 0 HB2 ALA A 2 17.127 7.873 15.385 1.00 55.01 H new ATOM 0 HB3 ALA A 2 15.598 7.006 15.669 1.00 55.01 H new ATOM 22 N ALA A 3 14.221 5.826 13.039 1.00 64.04 N ATOM 23 CA ALA A 3 13.395 4.687 12.658 1.00 13.32 C ATOM 24 C ALA A 3 13.269 4.582 11.142 1.00 4.11 C ATOM 25 O ALA A 3 12.851 3.552 10.615 1.00 22.33 O ATOM 26 CB ALA A 3 12.018 4.798 13.297 1.00 23.31 C ATOM 0 H ALA A 3 13.711 6.704 13.134 1.00 64.04 H new ATOM 0 HA ALA A 3 13.881 3.780 13.019 1.00 13.32 H new ATOM 0 HB1 ALA A 3 11.411 3.941 13.004 1.00 23.31 H new ATOM 0 HB2 ALA A 3 12.121 4.816 14.382 1.00 23.31 H new ATOM 0 HB3 ALA A 3 11.535 5.716 12.963 1.00 23.31 H new ATOM 32 N GLU A 4 13.634 5.655 10.447 1.00 72.13 N ATOM 33 CA GLU A 4 13.560 5.682 8.991 1.00 50.03 C ATOM 34 C GLU A 4 14.893 5.273 8.371 1.00 71.44 C ATOM 35 O GLU A 4 14.947 4.838 7.221 1.00 70.23 O ATOM 36 CB GLU A 4 13.166 7.078 8.504 1.00 51.12 C ATOM 37 CG GLU A 4 14.352 7.998 8.269 1.00 41.10 C ATOM 38 CD GLU A 4 13.950 9.321 7.645 1.00 22.44 C ATOM 39 OE1 GLU A 4 12.856 9.824 7.976 1.00 31.53 O ATOM 40 OE2 GLU A 4 14.729 9.852 6.827 1.00 10.40 O ATOM 0 H GLU A 4 13.983 6.516 10.868 1.00 72.13 H new ATOM 0 HA GLU A 4 12.799 4.967 8.678 1.00 50.03 H new ATOM 0 HB2 GLU A 4 12.601 6.984 7.577 1.00 51.12 H new ATOM 0 HB3 GLU A 4 12.502 7.535 9.237 1.00 51.12 H new ATOM 0 HG2 GLU A 4 14.855 8.186 9.218 1.00 41.10 H new ATOM 0 HG3 GLU A 4 15.072 7.498 7.620 1.00 41.10 H new ATOM 47 N ALA A 5 15.966 5.416 9.141 1.00 21.33 N ATOM 48 CA ALA A 5 17.298 5.060 8.669 1.00 24.24 C ATOM 49 C ALA A 5 17.651 3.626 9.051 1.00 41.14 C ATOM 50 O ALA A 5 18.465 2.980 8.390 1.00 5.34 O ATOM 51 CB ALA A 5 18.332 6.026 9.229 1.00 40.23 C ATOM 0 H ALA A 5 15.939 5.776 10.095 1.00 21.33 H new ATOM 0 HA ALA A 5 17.302 5.130 7.581 1.00 24.24 H new ATOM 0 HB1 ALA A 5 19.322 5.748 8.868 1.00 40.23 H new ATOM 0 HB2 ALA A 5 18.098 7.039 8.902 1.00 40.23 H new ATOM 0 HB3 ALA A 5 18.317 5.983 10.318 1.00 40.23 H new ATOM 57 N TYR A 6 17.034 3.134 10.119 1.00 1.31 N ATOM 58 CA TYR A 6 17.286 1.777 10.590 1.00 54.40 C ATOM 59 C TYR A 6 16.488 0.762 9.777 1.00 44.11 C ATOM 60 O TYR A 6 17.051 -0.002 8.993 1.00 4.15 O ATOM 61 CB TYR A 6 16.927 1.655 12.072 1.00 25.20 C ATOM 62 CG TYR A 6 16.509 0.261 12.480 1.00 33.44 C ATOM 63 CD1 TYR A 6 17.455 -0.728 12.722 1.00 11.43 C ATOM 64 CD2 TYR A 6 15.166 -0.068 12.625 1.00 24.24 C ATOM 65 CE1 TYR A 6 17.077 -2.003 13.095 1.00 54.12 C ATOM 66 CE2 TYR A 6 14.779 -1.341 12.999 1.00 10.40 C ATOM 67 CZ TYR A 6 15.738 -2.304 13.232 1.00 34.41 C ATOM 68 OH TYR A 6 15.357 -3.573 13.604 1.00 32.34 O ATOM 0 H TYR A 6 16.356 3.654 10.675 1.00 1.31 H new ATOM 0 HA TYR A 6 18.347 1.565 10.461 1.00 54.40 H new ATOM 0 HB2 TYR A 6 17.785 1.958 12.671 1.00 25.20 H new ATOM 0 HB3 TYR A 6 16.118 2.349 12.300 1.00 25.20 H new ATOM 0 HD1 TYR A 6 18.504 -0.495 12.617 1.00 11.43 H new ATOM 0 HD2 TYR A 6 14.412 0.684 12.442 1.00 24.24 H new ATOM 0 HE1 TYR A 6 17.825 -2.760 13.278 1.00 54.12 H new ATOM 0 HE2 TYR A 6 13.731 -1.580 13.108 1.00 10.40 H new ATOM 0 HH TYR A 6 14.379 -3.619 13.656 1.00 32.34 H new ATOM 78 N ALA A 7 15.173 0.761 9.969 1.00 5.23 N ATOM 79 CA ALA A 7 14.297 -0.157 9.253 1.00 62.21 C ATOM 80 C ALA A 7 14.659 -0.220 7.773 1.00 45.30 C ATOM 81 O ALA A 7 14.502 -1.256 7.128 1.00 72.25 O ATOM 82 CB ALA A 7 12.843 0.258 9.425 1.00 25.33 C ATOM 0 H ALA A 7 14.691 1.386 10.615 1.00 5.23 H new ATOM 0 HA ALA A 7 14.432 -1.152 9.676 1.00 62.21 H new ATOM 0 HB1 ALA A 7 12.200 -0.437 8.885 1.00 25.33 H new ATOM 0 HB2 ALA A 7 12.583 0.244 10.484 1.00 25.33 H new ATOM 0 HB3 ALA A 7 12.703 1.264 9.030 1.00 25.33 H new ATOM 88 N LYS A 8 15.145 0.896 7.240 1.00 42.31 N ATOM 89 CA LYS A 8 15.531 0.969 5.836 1.00 51.23 C ATOM 90 C LYS A 8 16.491 -0.160 5.476 1.00 60.02 C ATOM 91 O LYS A 8 16.201 -0.980 4.605 1.00 51.05 O ATOM 92 CB LYS A 8 16.181 2.321 5.534 1.00 51.44 C ATOM 93 CG LYS A 8 16.115 2.714 4.068 1.00 62.12 C ATOM 94 CD LYS A 8 14.741 3.245 3.694 1.00 65.33 C ATOM 95 CE LYS A 8 14.467 3.083 2.206 1.00 24.24 C ATOM 96 NZ LYS A 8 13.009 3.007 1.916 1.00 33.13 N ATOM 0 H LYS A 8 15.281 1.763 7.760 1.00 42.31 H new ATOM 0 HA LYS A 8 14.630 0.863 5.232 1.00 51.23 H new ATOM 0 HB2 LYS A 8 15.692 3.091 6.130 1.00 51.44 H new ATOM 0 HB3 LYS A 8 17.225 2.291 5.847 1.00 51.44 H new ATOM 0 HG2 LYS A 8 16.869 3.474 3.860 1.00 62.12 H new ATOM 0 HG3 LYS A 8 16.353 1.850 3.448 1.00 62.12 H new ATOM 0 HD2 LYS A 8 13.978 2.717 4.265 1.00 65.33 H new ATOM 0 HD3 LYS A 8 14.670 4.298 3.966 1.00 65.33 H new ATOM 0 HE2 LYS A 8 14.902 3.922 1.663 1.00 24.24 H new ATOM 0 HE3 LYS A 8 14.957 2.180 1.843 1.00 24.24 H new ATOM 0 HZ1 LYS A 8 12.864 2.897 0.892 1.00 33.13 H new ATOM 0 HZ2 LYS A 8 12.598 2.191 2.414 1.00 33.13 H new ATOM 0 HZ3 LYS A 8 12.545 3.880 2.240 1.00 33.13 H new ATOM 110 N ARG A 9 17.634 -0.197 6.153 1.00 61.13 N ATOM 111 CA ARG A 9 18.636 -1.226 5.904 1.00 63.21 C ATOM 112 C ARG A 9 18.043 -2.619 6.092 1.00 61.53 C ATOM 113 O ARG A 9 18.060 -3.441 5.174 1.00 12.42 O ATOM 114 CB ARG A 9 19.833 -1.040 6.839 1.00 52.53 C ATOM 115 CG ARG A 9 20.033 0.397 7.292 1.00 44.43 C ATOM 116 CD ARG A 9 21.509 0.734 7.439 1.00 50.44 C ATOM 117 NE ARG A 9 21.715 1.987 8.161 1.00 62.04 N ATOM 118 CZ ARG A 9 22.838 2.289 8.802 1.00 3.13 C ATOM 119 NH1 ARG A 9 23.851 1.434 8.811 1.00 23.31 N ATOM 120 NH2 ARG A 9 22.950 3.449 9.436 1.00 1.25 N ATOM 0 H ARG A 9 17.889 0.474 6.878 1.00 61.13 H new ATOM 0 HA ARG A 9 18.971 -1.128 4.871 1.00 63.21 H new ATOM 0 HB2 ARG A 9 19.700 -1.674 7.716 1.00 52.53 H new ATOM 0 HB3 ARG A 9 20.736 -1.382 6.333 1.00 52.53 H new ATOM 0 HG2 ARG A 9 19.574 1.074 6.572 1.00 44.43 H new ATOM 0 HG3 ARG A 9 19.526 0.553 8.244 1.00 44.43 H new ATOM 0 HD2 ARG A 9 22.015 -0.075 7.966 1.00 50.44 H new ATOM 0 HD3 ARG A 9 21.965 0.806 6.451 1.00 50.44 H new ATOM 0 HE ARG A 9 20.955 2.667 8.173 1.00 62.04 H new ATOM 0 HH11 ARG A 9 23.769 0.541 8.325 1.00 23.31 H new ATOM 0 HH12 ARG A 9 24.712 1.669 9.304 1.00 23.31 H new ATOM 0 HH21 ARG A 9 22.173 4.110 9.431 1.00 1.25 H new ATOM 0 HH22 ARG A 9 23.813 3.680 9.928 1.00 1.25 H new ATOM 134 N ILE A 10 17.520 -2.878 7.286 1.00 65.45 N ATOM 135 CA ILE A 10 16.922 -4.171 7.593 1.00 71.43 C ATOM 136 C ILE A 10 16.193 -4.742 6.381 1.00 43.23 C ATOM 137 O ILE A 10 16.641 -5.716 5.777 1.00 74.23 O ATOM 138 CB ILE A 10 15.934 -4.069 8.770 1.00 24.21 C ATOM 139 CG1 ILE A 10 16.416 -3.024 9.779 1.00 70.41 C ATOM 140 CG2 ILE A 10 15.768 -5.424 9.441 1.00 22.33 C ATOM 141 CD1 ILE A 10 17.880 -3.158 10.134 1.00 3.51 C ATOM 0 H ILE A 10 17.498 -2.210 8.056 1.00 65.45 H new ATOM 0 HA ILE A 10 17.738 -4.838 7.871 1.00 71.43 H new ATOM 0 HB ILE A 10 14.964 -3.755 8.385 1.00 24.21 H new ATOM 0 HG12 ILE A 10 16.239 -2.029 9.372 1.00 70.41 H new ATOM 0 HG13 ILE A 10 15.821 -3.107 10.688 1.00 70.41 H new ATOM 0 HG21 ILE A 10 15.067 -5.336 10.271 1.00 22.33 H new ATOM 0 HG22 ILE A 10 15.385 -6.144 8.718 1.00 22.33 H new ATOM 0 HG23 ILE A 10 16.733 -5.765 9.816 1.00 22.33 H new ATOM 0 HD11 ILE A 10 18.152 -2.385 10.853 1.00 3.51 H new ATOM 0 HD12 ILE A 10 18.060 -4.140 10.571 1.00 3.51 H new ATOM 0 HD13 ILE A 10 18.484 -3.045 9.234 1.00 3.51 H new ATOM 153 N ALA A 11 15.069 -4.126 6.029 1.00 31.45 N ATOM 154 CA ALA A 11 14.280 -4.570 4.887 1.00 30.20 C ATOM 155 C ALA A 11 15.178 -5.067 3.759 1.00 22.24 C ATOM 156 O ALA A 11 14.934 -6.125 3.181 1.00 62.34 O ATOM 157 CB ALA A 11 13.385 -3.443 4.394 1.00 42.23 C ATOM 0 H ALA A 11 14.685 -3.318 6.519 1.00 31.45 H new ATOM 0 HA ALA A 11 13.654 -5.401 5.211 1.00 30.20 H new ATOM 0 HB1 ALA A 11 12.801 -3.789 3.541 1.00 42.23 H new ATOM 0 HB2 ALA A 11 12.711 -3.137 5.194 1.00 42.23 H new ATOM 0 HB3 ALA A 11 14.000 -2.595 4.093 1.00 42.23 H new ATOM 163 N GLU A 12 16.217 -4.296 3.453 1.00 71.33 N ATOM 164 CA GLU A 12 17.150 -4.659 2.393 1.00 60.14 C ATOM 165 C GLU A 12 17.863 -5.968 2.720 1.00 71.02 C ATOM 166 O GLU A 12 17.722 -6.959 2.004 1.00 24.32 O ATOM 167 CB GLU A 12 18.177 -3.545 2.183 1.00 3.45 C ATOM 168 CG GLU A 12 17.911 -2.695 0.952 1.00 4.01 C ATOM 169 CD GLU A 12 19.183 -2.143 0.338 1.00 5.15 C ATOM 170 OE1 GLU A 12 20.034 -2.951 -0.090 1.00 53.04 O ATOM 171 OE2 GLU A 12 19.329 -0.904 0.287 1.00 10.24 O ATOM 0 H GLU A 12 16.433 -3.417 3.924 1.00 71.33 H new ATOM 0 HA GLU A 12 16.580 -4.796 1.474 1.00 60.14 H new ATOM 0 HB2 GLU A 12 18.187 -2.902 3.063 1.00 3.45 H new ATOM 0 HB3 GLU A 12 19.169 -3.988 2.100 1.00 3.45 H new ATOM 0 HG2 GLU A 12 17.383 -3.293 0.209 1.00 4.01 H new ATOM 0 HG3 GLU A 12 17.253 -1.868 1.221 1.00 4.01 H new ATOM 178 N ALA A 13 18.629 -5.962 3.806 1.00 72.41 N ATOM 179 CA ALA A 13 19.363 -7.148 4.229 1.00 33.43 C ATOM 180 C ALA A 13 18.440 -8.358 4.329 1.00 60.51 C ATOM 181 O ALA A 13 18.900 -9.499 4.370 1.00 34.33 O ATOM 182 CB ALA A 13 20.050 -6.895 5.563 1.00 64.52 C ATOM 0 H ALA A 13 18.757 -5.149 4.409 1.00 72.41 H new ATOM 0 HA ALA A 13 20.122 -7.363 3.477 1.00 33.43 H new ATOM 0 HB1 ALA A 13 20.595 -7.789 5.867 1.00 64.52 H new ATOM 0 HB2 ALA A 13 20.747 -6.063 5.461 1.00 64.52 H new ATOM 0 HB3 ALA A 13 19.302 -6.652 6.317 1.00 64.52 H new ATOM 188 N MET A 14 17.137 -8.101 4.368 1.00 73.44 N ATOM 189 CA MET A 14 16.150 -9.171 4.462 1.00 53.20 C ATOM 190 C MET A 14 15.697 -9.616 3.075 1.00 32.53 C ATOM 191 O MET A 14 14.617 -10.186 2.918 1.00 2.20 O ATOM 192 CB MET A 14 14.943 -8.709 5.282 1.00 61.44 C ATOM 193 CG MET A 14 15.275 -8.407 6.734 1.00 74.40 C ATOM 194 SD MET A 14 13.889 -8.725 7.843 1.00 11.42 S ATOM 195 CE MET A 14 12.746 -7.444 7.332 1.00 1.51 C ATOM 0 H MET A 14 16.740 -7.162 4.336 1.00 73.44 H new ATOM 0 HA MET A 14 16.617 -10.020 4.962 1.00 53.20 H new ATOM 0 HB2 MET A 14 14.521 -7.816 4.821 1.00 61.44 H new ATOM 0 HB3 MET A 14 14.173 -9.480 5.247 1.00 61.44 H new ATOM 0 HG2 MET A 14 16.128 -9.012 7.041 1.00 74.40 H new ATOM 0 HG3 MET A 14 15.576 -7.363 6.825 1.00 74.40 H new ATOM 0 HE1 MET A 14 11.836 -7.510 7.928 1.00 1.51 H new ATOM 0 HE2 MET A 14 13.206 -6.467 7.478 1.00 1.51 H new ATOM 0 HE3 MET A 14 12.500 -7.575 6.278 1.00 1.51 H new ATOM 205 N ALA A 15 16.529 -9.353 2.073 1.00 72.31 N ATOM 206 CA ALA A 15 16.214 -9.729 0.700 1.00 0.02 C ATOM 207 C ALA A 15 17.395 -10.431 0.039 1.00 60.04 C ATOM 208 O ALA A 15 17.551 -10.390 -1.182 1.00 2.30 O ATOM 209 CB ALA A 15 15.809 -8.502 -0.103 1.00 44.13 C ATOM 0 H ALA A 15 17.426 -8.881 2.186 1.00 72.31 H new ATOM 0 HA ALA A 15 15.377 -10.427 0.723 1.00 0.02 H new ATOM 0 HB1 ALA A 15 15.577 -8.797 -1.126 1.00 44.13 H new ATOM 0 HB2 ALA A 15 14.930 -8.044 0.351 1.00 44.13 H new ATOM 0 HB3 ALA A 15 16.630 -7.785 -0.110 1.00 44.13 H new ATOM 215 N LYS A 16 18.226 -11.075 0.852 1.00 75.14 N ATOM 216 CA LYS A 16 19.393 -11.787 0.346 1.00 60.30 C ATOM 217 C LYS A 16 19.327 -13.267 0.710 1.00 65.10 C ATOM 218 O LYS A 16 18.429 -13.700 1.431 1.00 42.24 O ATOM 219 CB LYS A 16 20.676 -11.169 0.908 1.00 74.45 C ATOM 220 CG LYS A 16 21.694 -10.807 -0.160 1.00 30.15 C ATOM 221 CD LYS A 16 23.097 -11.230 0.242 1.00 1.54 C ATOM 222 CE LYS A 16 24.086 -10.082 0.105 1.00 53.21 C ATOM 223 NZ LYS A 16 24.085 -9.202 1.307 1.00 63.44 N ATOM 0 H LYS A 16 18.112 -11.118 1.865 1.00 75.14 H new ATOM 0 HA LYS A 16 19.400 -11.698 -0.740 1.00 60.30 H new ATOM 0 HB2 LYS A 16 20.420 -10.273 1.473 1.00 74.45 H new ATOM 0 HB3 LYS A 16 21.130 -11.869 1.609 1.00 74.45 H new ATOM 0 HG2 LYS A 16 21.423 -11.288 -1.100 1.00 30.15 H new ATOM 0 HG3 LYS A 16 21.673 -9.731 -0.334 1.00 30.15 H new ATOM 0 HD2 LYS A 16 23.090 -11.585 1.273 1.00 1.54 H new ATOM 0 HD3 LYS A 16 23.419 -12.065 -0.380 1.00 1.54 H new ATOM 0 HE2 LYS A 16 25.088 -10.482 -0.051 1.00 53.21 H new ATOM 0 HE3 LYS A 16 23.838 -9.492 -0.777 1.00 53.21 H new ATOM 0 HZ1 LYS A 16 24.772 -8.432 1.174 1.00 63.44 H new ATOM 0 HZ2 LYS A 16 23.136 -8.799 1.442 1.00 63.44 H new ATOM 0 HZ3 LYS A 16 24.347 -9.759 2.145 1.00 63.44 H new ATOM 237 N GLY A 17 20.287 -14.039 0.207 1.00 14.24 N ATOM 238 CA GLY A 17 20.320 -15.461 0.492 1.00 34.41 C ATOM 239 C GLY A 17 21.623 -16.108 0.067 1.00 51.14 C ATOM 240 O GLY A 17 22.618 -15.421 -0.163 1.00 2.10 O ATOM 0 H GLY A 17 21.041 -13.704 -0.392 1.00 14.24 H new ATOM 0 HA2 GLY A 17 20.172 -15.618 1.560 1.00 34.41 H new ATOM 0 HA3 GLY A 17 19.491 -15.950 -0.020 1.00 34.41 H new TER 244 GLY A 17