USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 73 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 LYS N :NH3+ 137:sc= 0.0726 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0.125 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 4.355 0.333 -3.918 1.00 22.12 N ATOM 2 CA LYS A 1 4.425 1.113 -2.688 1.00 21.54 C ATOM 3 C LYS A 1 5.737 0.854 -1.953 1.00 73.32 C ATOM 4 O LYS A 1 6.501 -0.038 -2.324 1.00 12.35 O ATOM 5 CB LYS A 1 3.243 0.774 -1.777 1.00 32.52 C ATOM 6 CG LYS A 1 2.126 1.802 -1.821 1.00 44.41 C ATOM 7 CD LYS A 1 1.031 1.480 -0.818 1.00 43.50 C ATOM 8 CE LYS A 1 -0.009 2.588 -0.754 1.00 1.33 C ATOM 9 NZ LYS A 1 0.192 3.470 0.429 1.00 3.04 N ATOM 0 H1 LYS A 1 3.405 -0.078 -4.015 1.00 22.12 H new ATOM 0 H2 LYS A 1 4.549 0.950 -4.732 1.00 22.12 H new ATOM 0 H3 LYS A 1 5.061 -0.430 -3.886 1.00 22.12 H new ATOM 0 HA LYS A 1 4.380 2.169 -2.954 1.00 21.54 H new ATOM 0 HB2 LYS A 1 2.842 -0.198 -2.063 1.00 32.52 H new ATOM 0 HB3 LYS A 1 3.600 0.682 -0.751 1.00 32.52 H new ATOM 0 HG2 LYS A 1 2.533 2.791 -1.612 1.00 44.41 H new ATOM 0 HG3 LYS A 1 1.702 1.837 -2.825 1.00 44.41 H new ATOM 0 HD2 LYS A 1 0.549 0.542 -1.093 1.00 43.50 H new ATOM 0 HD3 LYS A 1 1.471 1.335 0.169 1.00 43.50 H new ATOM 0 HE2 LYS A 1 0.040 3.185 -1.665 1.00 1.33 H new ATOM 0 HE3 LYS A 1 -1.006 2.149 -0.714 1.00 1.33 H new ATOM 0 HZ1 LYS A 1 -0.537 4.212 0.437 1.00 3.04 H new ATOM 0 HZ2 LYS A 1 0.120 2.905 1.299 1.00 3.04 H new ATOM 0 HZ3 LYS A 1 1.133 3.910 0.378 1.00 3.04 H new ATOM 23 N ARG A 2 5.990 1.637 -0.910 1.00 43.53 N ATOM 24 CA ARG A 2 7.209 1.492 -0.124 1.00 44.41 C ATOM 25 C ARG A 2 7.180 0.203 0.692 1.00 12.51 C ATOM 26 O ARG A 2 6.124 -0.382 0.936 1.00 44.21 O ATOM 27 CB ARG A 2 7.388 2.694 0.806 1.00 31.31 C ATOM 28 CG ARG A 2 8.239 3.803 0.211 1.00 5.33 C ATOM 29 CD ARG A 2 7.562 4.442 -0.991 1.00 62.32 C ATOM 30 NE ARG A 2 8.473 5.305 -1.738 1.00 61.33 N ATOM 31 CZ ARG A 2 8.135 5.937 -2.857 1.00 23.23 C ATOM 32 NH1 ARG A 2 6.914 5.803 -3.354 1.00 54.24 N ATOM 33 NH2 ARG A 2 9.020 6.705 -3.479 1.00 61.14 N ATOM 0 H ARG A 2 5.367 2.378 -0.590 1.00 43.53 H new ATOM 0 HA ARG A 2 8.052 1.446 -0.813 1.00 44.41 H new ATOM 0 HB2 ARG A 2 6.407 3.096 1.059 1.00 31.31 H new ATOM 0 HB3 ARG A 2 7.844 2.357 1.737 1.00 31.31 H new ATOM 0 HG2 ARG A 2 8.430 4.563 0.969 1.00 5.33 H new ATOM 0 HG3 ARG A 2 9.207 3.400 -0.087 1.00 5.33 H new ATOM 0 HD2 ARG A 2 7.180 3.662 -1.649 1.00 62.32 H new ATOM 0 HD3 ARG A 2 6.704 5.024 -0.656 1.00 62.32 H new ATOM 0 HE ARG A 2 9.420 5.429 -1.381 1.00 61.33 H new ATOM 0 HH11 ARG A 2 6.231 5.214 -2.877 1.00 54.24 H new ATOM 0 HH12 ARG A 2 6.657 6.289 -4.213 1.00 54.24 H new ATOM 0 HH21 ARG A 2 9.960 6.811 -3.098 1.00 61.14 H new ATOM 0 HH22 ARG A 2 8.760 7.190 -4.338 1.00 61.14 H new ATOM 47 N PRO A 3 8.365 -0.251 1.125 1.00 44.24 N ATOM 48 CA PRO A 3 8.502 -1.475 1.920 1.00 50.23 C ATOM 49 C PRO A 3 7.938 -1.317 3.328 1.00 62.33 C ATOM 50 O PRO A 3 7.645 -0.213 3.785 1.00 53.51 O ATOM 51 CB PRO A 3 10.016 -1.697 1.971 1.00 34.05 C ATOM 52 CG PRO A 3 10.604 -0.341 1.784 1.00 22.43 C ATOM 53 CD PRO A 3 9.664 0.396 0.871 1.00 31.13 C ATOM 0 HA PRO A 3 7.950 -2.308 1.485 1.00 50.23 H new ATOM 0 HB2 PRO A 3 10.320 -2.133 2.923 1.00 34.05 H new ATOM 0 HB3 PRO A 3 10.342 -2.382 1.188 1.00 34.05 H new ATOM 0 HG2 PRO A 3 10.706 0.175 2.739 1.00 22.43 H new ATOM 0 HG3 PRO A 3 11.601 -0.405 1.348 1.00 22.43 H new ATOM 0 HD2 PRO A 3 9.634 1.461 1.100 1.00 31.13 H new ATOM 0 HD3 PRO A 3 9.962 0.303 -0.173 1.00 31.13 H new ATOM 61 N PRO A 4 7.783 -2.447 4.034 1.00 71.24 N ATOM 62 CA PRO A 4 7.254 -2.460 5.401 1.00 61.22 C ATOM 63 C PRO A 4 8.227 -1.851 6.404 1.00 22.04 C ATOM 64 O PRO A 4 9.438 -2.048 6.309 1.00 73.55 O ATOM 65 CB PRO A 4 7.052 -3.950 5.689 1.00 53.13 C ATOM 66 CG PRO A 4 8.018 -4.644 4.792 1.00 2.32 C ATOM 67 CD PRO A 4 8.112 -3.799 3.552 1.00 61.24 C ATOM 0 HA PRO A 4 6.344 -1.867 5.492 1.00 61.22 H new ATOM 0 HB2 PRO A 4 7.248 -4.181 6.736 1.00 53.13 H new ATOM 0 HB3 PRO A 4 6.027 -4.258 5.481 1.00 53.13 H new ATOM 0 HG2 PRO A 4 8.992 -4.744 5.271 1.00 2.32 H new ATOM 0 HG3 PRO A 4 7.675 -5.651 4.553 1.00 2.32 H new ATOM 0 HD2 PRO A 4 9.109 -3.838 3.114 1.00 61.24 H new ATOM 0 HD3 PRO A 4 7.414 -4.133 2.784 1.00 61.24 H new ATOM 75 N GLY A 5 7.689 -1.109 7.368 1.00 24.42 N ATOM 76 CA GLY A 5 8.525 -0.483 8.376 1.00 30.20 C ATOM 77 C GLY A 5 8.901 0.940 8.015 1.00 54.21 C ATOM 78 O GLY A 5 9.869 1.488 8.543 1.00 34.33 O ATOM 0 H GLY A 5 6.690 -0.931 7.469 1.00 24.42 H new ATOM 0 HA2 GLY A 5 8.000 -0.486 9.331 1.00 30.20 H new ATOM 0 HA3 GLY A 5 9.432 -1.073 8.509 1.00 30.20 H new ATOM 82 N PHE A 6 8.134 1.541 7.111 1.00 45.52 N ATOM 83 CA PHE A 6 8.394 2.909 6.677 1.00 14.52 C ATOM 84 C PHE A 6 7.926 3.911 7.729 1.00 1.20 C ATOM 85 O PHE A 6 6.985 3.648 8.478 1.00 65.40 O ATOM 86 CB PHE A 6 7.693 3.186 5.346 1.00 54.43 C ATOM 87 CG PHE A 6 8.378 4.232 4.513 1.00 23.22 C ATOM 88 CD1 PHE A 6 9.639 4.000 3.987 1.00 52.21 C ATOM 89 CD2 PHE A 6 7.762 5.446 4.258 1.00 44.44 C ATOM 90 CE1 PHE A 6 10.273 4.960 3.220 1.00 35.11 C ATOM 91 CE2 PHE A 6 8.391 6.410 3.491 1.00 30.33 C ATOM 92 CZ PHE A 6 9.648 6.167 2.973 1.00 60.31 C ATOM 0 H PHE A 6 7.328 1.103 6.665 1.00 45.52 H new ATOM 0 HA PHE A 6 9.470 3.023 6.544 1.00 14.52 H new ATOM 0 HB2 PHE A 6 7.635 2.259 4.775 1.00 54.43 H new ATOM 0 HB3 PHE A 6 6.669 3.503 5.543 1.00 54.43 H new ATOM 0 HD1 PHE A 6 10.132 3.058 4.178 1.00 52.21 H new ATOM 0 HD2 PHE A 6 6.780 5.642 4.662 1.00 44.44 H new ATOM 0 HE1 PHE A 6 11.255 4.767 2.815 1.00 35.11 H new ATOM 0 HE2 PHE A 6 7.900 7.352 3.297 1.00 30.33 H new ATOM 0 HZ PHE A 6 10.142 6.919 2.376 1.00 60.31 H new ATOM 102 N SER A 7 8.591 5.061 7.779 1.00 12.20 N ATOM 103 CA SER A 7 8.247 6.101 8.741 1.00 2.44 C ATOM 104 C SER A 7 6.921 6.763 8.377 1.00 64.54 C ATOM 105 O SER A 7 6.452 6.687 7.241 1.00 63.42 O ATOM 106 CB SER A 7 9.355 7.155 8.803 1.00 22.54 C ATOM 107 OG SER A 7 10.284 6.980 7.747 1.00 11.43 O ATOM 0 H SER A 7 9.371 5.296 7.165 1.00 12.20 H new ATOM 0 HA SER A 7 8.143 5.634 9.720 1.00 2.44 H new ATOM 0 HB2 SER A 7 8.917 8.152 8.745 1.00 22.54 H new ATOM 0 HB3 SER A 7 9.871 7.089 9.761 1.00 22.54 H new ATOM 0 HG SER A 7 10.981 7.666 7.807 1.00 11.43 H new ATOM 113 N PRO A 8 6.302 7.427 9.363 1.00 53.40 N ATOM 114 CA PRO A 8 5.022 8.116 9.171 1.00 33.32 C ATOM 115 C PRO A 8 5.155 9.352 8.289 1.00 52.04 C ATOM 116 O PRO A 8 6.182 10.031 8.304 1.00 30.44 O ATOM 117 CB PRO A 8 4.617 8.514 10.593 1.00 51.44 C ATOM 118 CG PRO A 8 5.902 8.602 11.342 1.00 74.02 C ATOM 119 CD PRO A 8 6.803 7.559 10.741 1.00 1.12 C ATOM 0 HA PRO A 8 4.291 7.485 8.666 1.00 33.32 H new ATOM 0 HB2 PRO A 8 4.088 9.467 10.602 1.00 51.44 H new ATOM 0 HB3 PRO A 8 3.950 7.775 11.036 1.00 51.44 H new ATOM 0 HG2 PRO A 8 6.340 9.596 11.250 1.00 74.02 H new ATOM 0 HG3 PRO A 8 5.747 8.419 12.405 1.00 74.02 H new ATOM 0 HD2 PRO A 8 7.847 7.871 10.761 1.00 1.12 H new ATOM 0 HD3 PRO A 8 6.742 6.615 11.283 1.00 1.12 H new ATOM 127 N PHE A 9 4.110 9.640 7.520 1.00 72.22 N ATOM 128 CA PHE A 9 4.110 10.795 6.630 1.00 65.12 C ATOM 129 C PHE A 9 2.689 11.161 6.213 1.00 0.30 C ATOM 130 O PHE A 9 1.722 10.787 6.875 1.00 0.03 O ATOM 131 CB PHE A 9 4.960 10.509 5.390 1.00 40.44 C ATOM 132 CG PHE A 9 6.186 11.371 5.292 1.00 42.24 C ATOM 133 CD1 PHE A 9 6.082 12.753 5.315 1.00 21.42 C ATOM 134 CD2 PHE A 9 7.443 10.800 5.175 1.00 22.24 C ATOM 135 CE1 PHE A 9 7.209 13.549 5.226 1.00 75.44 C ATOM 136 CE2 PHE A 9 8.573 11.591 5.086 1.00 61.42 C ATOM 137 CZ PHE A 9 8.456 12.967 5.110 1.00 74.43 C ATOM 0 H PHE A 9 3.252 9.089 7.495 1.00 72.22 H new ATOM 0 HA PHE A 9 4.539 11.639 7.170 1.00 65.12 H new ATOM 0 HB2 PHE A 9 5.262 9.462 5.400 1.00 40.44 H new ATOM 0 HB3 PHE A 9 4.350 10.656 4.499 1.00 40.44 H new ATOM 0 HD1 PHE A 9 5.109 13.213 5.403 1.00 21.42 H new ATOM 0 HD2 PHE A 9 7.541 9.725 5.153 1.00 22.24 H new ATOM 0 HE1 PHE A 9 7.114 14.625 5.247 1.00 75.44 H new ATOM 0 HE2 PHE A 9 9.547 11.133 4.998 1.00 61.42 H new ATOM 0 HZ PHE A 9 9.338 13.586 5.038 1.00 74.43 H new TER 147 PHE A 9