USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 95 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -141:sc= -0.112 (180deg=-1.53!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.213 X(o=-0.21,f=-0.016) USER MOD Single : A 14 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N ALA A 3 1.901 -2.836 -6.306 1.00 35.32 N ATOM 36 CA ALA A 3 2.710 -2.967 -7.511 1.00 62.01 C ATOM 37 C ALA A 3 2.376 -1.873 -8.519 1.00 50.21 C ATOM 38 O ALA A 3 1.215 -1.496 -8.677 1.00 22.33 O ATOM 39 CB ALA A 3 2.510 -4.341 -8.134 1.00 12.31 C ATOM 0 HA ALA A 3 3.757 -2.857 -7.229 1.00 62.01 H new ATOM 0 HB1 ALA A 3 3.120 -4.425 -9.033 1.00 12.31 H new ATOM 0 HB2 ALA A 3 2.806 -5.110 -7.421 1.00 12.31 H new ATOM 0 HB3 ALA A 3 1.460 -4.473 -8.394 1.00 12.31 H new ATOM 45 N SER A 4 3.400 -1.368 -9.200 1.00 12.13 N ATOM 46 CA SER A 4 3.214 -0.314 -10.189 1.00 14.13 C ATOM 47 C SER A 4 2.455 0.866 -9.592 1.00 5.10 C ATOM 48 O SER A 4 1.691 1.540 -10.280 1.00 65.25 O ATOM 49 CB SER A 4 2.463 -0.855 -11.407 1.00 53.50 C ATOM 50 OG SER A 4 2.819 -0.148 -12.582 1.00 24.24 O ATOM 0 H SER A 4 4.367 -1.672 -9.084 1.00 12.13 H new ATOM 0 HA SER A 4 4.199 0.033 -10.502 1.00 14.13 H new ATOM 0 HB2 SER A 4 2.686 -1.914 -11.535 1.00 53.50 H new ATOM 0 HB3 SER A 4 1.389 -0.773 -11.241 1.00 53.50 H new ATOM 0 HG SER A 4 2.326 -0.514 -13.346 1.00 24.24 H new ATOM 56 N GLY A 5 2.672 1.109 -8.302 1.00 74.25 N ATOM 57 CA GLY A 5 2.001 2.207 -7.631 1.00 54.24 C ATOM 58 C GLY A 5 0.491 2.073 -7.666 1.00 20.44 C ATOM 59 O GLY A 5 -0.231 3.051 -7.477 1.00 51.23 O ATOM 0 H GLY A 5 3.300 0.565 -7.711 1.00 74.25 H new ATOM 0 HA2 GLY A 5 2.334 2.253 -6.594 1.00 54.24 H new ATOM 0 HA3 GLY A 5 2.290 3.147 -8.101 1.00 54.24 H new ATOM 63 N CYS A 6 0.013 0.856 -7.910 1.00 51.44 N ATOM 64 CA CYS A 6 -1.420 0.597 -7.971 1.00 22.12 C ATOM 65 C CYS A 6 -2.103 1.001 -6.668 1.00 32.42 C ATOM 66 O CYS A 6 -1.446 1.427 -5.717 1.00 41.43 O ATOM 67 CB CYS A 6 -1.679 -0.883 -8.257 1.00 62.14 C ATOM 68 SG CYS A 6 -1.698 -1.307 -10.029 1.00 73.32 S ATOM 0 H CYS A 6 0.597 0.035 -8.068 1.00 51.44 H new ATOM 0 HA CYS A 6 -1.838 1.196 -8.780 1.00 22.12 H new ATOM 0 HB2 CYS A 6 -0.912 -1.477 -7.761 1.00 62.14 H new ATOM 0 HB3 CYS A 6 -2.635 -1.165 -7.817 1.00 62.14 H new ATOM 73 N ARG A 7 -3.425 0.867 -6.632 1.00 23.04 N ATOM 74 CA ARG A 7 -4.196 1.219 -5.447 1.00 41.31 C ATOM 75 C ARG A 7 -4.494 -0.019 -4.604 1.00 21.14 C ATOM 76 O ARG A 7 -4.516 -1.139 -5.113 1.00 45.42 O ATOM 77 CB ARG A 7 -5.505 1.902 -5.848 1.00 43.14 C ATOM 78 CG ARG A 7 -5.351 3.384 -6.149 1.00 71.51 C ATOM 79 CD ARG A 7 -6.701 4.077 -6.240 1.00 54.43 C ATOM 80 NE ARG A 7 -6.635 5.300 -7.036 1.00 40.42 N ATOM 81 CZ ARG A 7 -6.490 5.310 -8.356 1.00 3.22 C ATOM 82 NH1 ARG A 7 -6.395 4.169 -9.025 1.00 34.04 N1+ ATOM 83 NH2 ARG A 7 -6.440 6.464 -9.011 1.00 14.11 N ATOM 0 H ARG A 7 -3.984 0.517 -7.410 1.00 23.04 H new ATOM 0 HA ARG A 7 -3.601 1.910 -4.850 1.00 41.31 H new ATOM 0 HB2 ARG A 7 -5.912 1.402 -6.727 1.00 43.14 H new ATOM 0 HB3 ARG A 7 -6.231 1.776 -5.045 1.00 43.14 H new ATOM 0 HG2 ARG A 7 -4.751 3.854 -5.370 1.00 71.51 H new ATOM 0 HG3 ARG A 7 -4.811 3.512 -7.087 1.00 71.51 H new ATOM 0 HD2 ARG A 7 -7.429 3.396 -6.681 1.00 54.43 H new ATOM 0 HD3 ARG A 7 -7.054 4.316 -5.237 1.00 54.43 H new ATOM 0 HE ARG A 7 -6.704 6.195 -6.552 1.00 40.42 H new ATOM 0 HH11 ARG A 7 -6.433 3.280 -8.526 1.00 34.04 H new ATOM 0 HH12 ARG A 7 -6.284 4.180 -10.039 1.00 34.04 H new ATOM 0 HH21 ARG A 7 -6.513 7.344 -8.500 1.00 14.11 H new ATOM 0 HH22 ARG A 7 -6.329 6.471 -10.025 1.00 14.11 H new ATOM 97 N LYS A 8 -4.723 0.194 -3.313 1.00 1.13 N ATOM 98 CA LYS A 8 -5.020 -0.903 -2.398 1.00 71.30 C ATOM 99 C LYS A 8 -6.509 -1.232 -2.409 1.00 21.10 C ATOM 100 O LYS A 8 -7.335 -0.411 -2.811 1.00 70.40 O ATOM 101 CB LYS A 8 -4.578 -0.544 -0.978 1.00 72.54 C ATOM 102 CG LYS A 8 -3.169 -1.005 -0.645 1.00 44.53 C ATOM 103 CD LYS A 8 -2.626 -0.295 0.584 1.00 70.32 C ATOM 104 CE LYS A 8 -3.148 -0.923 1.867 1.00 5.21 C ATOM 105 NZ LYS A 8 -4.515 -0.436 2.206 1.00 31.55 N1+ ATOM 0 H LYS A 8 -4.709 1.116 -2.876 1.00 1.13 H new ATOM 0 HA LYS A 8 -4.468 -1.781 -2.733 1.00 71.30 H new ATOM 0 HB2 LYS A 8 -4.637 0.537 -0.850 1.00 72.54 H new ATOM 0 HB3 LYS A 8 -5.274 -0.988 -0.266 1.00 72.54 H new ATOM 0 HG2 LYS A 8 -3.168 -2.082 -0.474 1.00 44.53 H new ATOM 0 HG3 LYS A 8 -2.513 -0.816 -1.495 1.00 44.53 H new ATOM 0 HD2 LYS A 8 -1.537 -0.333 0.576 1.00 70.32 H new ATOM 0 HD3 LYS A 8 -2.908 0.757 0.552 1.00 70.32 H new ATOM 0 HE2 LYS A 8 -3.165 -2.008 1.760 1.00 5.21 H new ATOM 0 HE3 LYS A 8 -2.467 -0.694 2.687 1.00 5.21 H new ATOM 0 HZ1 LYS A 8 -4.590 -0.299 3.234 1.00 31.55 H new ATOM 0 HZ2 LYS A 8 -4.691 0.468 1.722 1.00 31.55 H new ATOM 0 HZ3 LYS A 8 -5.219 -1.137 1.898 1.00 31.55 H new ATOM 119 N LYS A 9 -6.848 -2.438 -1.965 1.00 71.40 N ATOM 120 CA LYS A 9 -8.238 -2.876 -1.921 1.00 54.21 C ATOM 121 C LYS A 9 -8.547 -3.575 -0.602 1.00 13.31 C ATOM 122 O LYS A 9 -7.645 -4.072 0.074 1.00 11.22 O ATOM 123 CB LYS A 9 -8.535 -3.816 -3.091 1.00 75.11 C ATOM 124 CG LYS A 9 -7.985 -3.327 -4.420 1.00 0.41 C ATOM 125 CD LYS A 9 -8.365 -4.259 -5.558 1.00 54.23 C ATOM 126 CE LYS A 9 -7.805 -5.658 -5.344 1.00 52.20 C ATOM 127 NZ LYS A 9 -8.165 -6.576 -6.460 1.00 3.32 N1+ ATOM 0 H LYS A 9 -6.178 -3.130 -1.630 1.00 71.40 H new ATOM 0 HA LYS A 9 -8.873 -1.994 -2.001 1.00 54.21 H new ATOM 0 HB2 LYS A 9 -8.115 -4.798 -2.873 1.00 75.11 H new ATOM 0 HB3 LYS A 9 -9.614 -3.943 -3.179 1.00 75.11 H new ATOM 0 HG2 LYS A 9 -8.365 -2.326 -4.626 1.00 0.41 H new ATOM 0 HG3 LYS A 9 -6.899 -3.250 -4.359 1.00 0.41 H new ATOM 0 HD2 LYS A 9 -9.451 -4.309 -5.641 1.00 54.23 H new ATOM 0 HD3 LYS A 9 -7.991 -3.856 -6.500 1.00 54.23 H new ATOM 0 HE2 LYS A 9 -6.720 -5.605 -5.253 1.00 52.20 H new ATOM 0 HE3 LYS A 9 -8.184 -6.061 -4.405 1.00 52.20 H new ATOM 0 HZ1 LYS A 9 -7.765 -7.518 -6.277 1.00 3.32 H new ATOM 0 HZ2 LYS A 9 -9.200 -6.647 -6.531 1.00 3.32 H new ATOM 0 HZ3 LYS A 9 -7.781 -6.205 -7.352 1.00 3.32 H new ATOM 141 N ARG A 10 -9.826 -3.613 -0.241 1.00 42.35 N ATOM 142 CA ARG A 10 -10.252 -4.252 0.997 1.00 52.01 C ATOM 143 C ARG A 10 -9.787 -5.704 1.048 1.00 11.11 C ATOM 144 O ARG A 10 -9.356 -6.192 2.093 1.00 74.55 O ATOM 145 CB ARG A 10 -11.775 -4.188 1.130 1.00 51.12 C ATOM 146 CG ARG A 10 -12.310 -4.918 2.351 1.00 13.14 C ATOM 147 CD ARG A 10 -11.694 -4.384 3.634 1.00 34.00 C ATOM 148 NE ARG A 10 -12.545 -4.630 4.795 1.00 21.21 N ATOM 149 CZ ARG A 10 -12.148 -4.451 6.049 1.00 24.23 C ATOM 150 NH1 ARG A 10 -10.919 -4.026 6.305 1.00 40.45 N1+ ATOM 151 NH2 ARG A 10 -12.982 -4.697 7.053 1.00 23.03 N ATOM 0 H ARG A 10 -10.585 -3.208 -0.789 1.00 42.35 H new ATOM 0 HA ARG A 10 -9.798 -3.714 1.829 1.00 52.01 H new ATOM 0 HB2 ARG A 10 -12.084 -3.144 1.177 1.00 51.12 H new ATOM 0 HB3 ARG A 10 -12.228 -4.614 0.235 1.00 51.12 H new ATOM 0 HG2 ARG A 10 -13.394 -4.811 2.394 1.00 13.14 H new ATOM 0 HG3 ARG A 10 -12.099 -5.983 2.261 1.00 13.14 H new ATOM 0 HD2 ARG A 10 -10.722 -4.852 3.791 1.00 34.00 H new ATOM 0 HD3 ARG A 10 -11.519 -3.313 3.533 1.00 34.00 H new ATOM 0 HE ARG A 10 -13.497 -4.958 4.633 1.00 21.21 H new ATOM 0 HH11 ARG A 10 -10.275 -3.835 5.537 1.00 40.45 H new ATOM 0 HH12 ARG A 10 -10.617 -3.889 7.270 1.00 40.45 H new ATOM 0 HH21 ARG A 10 -13.929 -5.024 6.861 1.00 23.03 H new ATOM 0 HH22 ARG A 10 -12.676 -4.559 8.016 1.00 23.03 H new ATOM 165 N HIS A 11 -9.876 -6.388 -0.088 1.00 63.14 N ATOM 166 CA HIS A 11 -9.464 -7.785 -0.173 1.00 63.21 C ATOM 167 C HIS A 11 -7.976 -7.932 0.132 1.00 34.14 C ATOM 168 O HIS A 11 -7.501 -9.023 0.445 1.00 62.34 O ATOM 169 CB HIS A 11 -9.769 -8.345 -1.562 1.00 2.34 C ATOM 170 CG HIS A 11 -11.218 -8.271 -1.932 1.00 33.15 C ATOM 171 ND1 HIS A 11 -11.699 -8.647 -3.169 1.00 3.31 N ATOM 172 CD2 HIS A 11 -12.294 -7.862 -1.220 1.00 60.12 C ATOM 173 CE1 HIS A 11 -13.008 -8.472 -3.201 1.00 34.32 C ATOM 174 NE2 HIS A 11 -13.394 -7.996 -2.031 1.00 71.45 N ATOM 0 H HIS A 11 -10.229 -5.998 -0.962 1.00 63.14 H new ATOM 0 HA HIS A 11 -10.027 -8.350 0.570 1.00 63.21 H new ATOM 0 HB2 HIS A 11 -9.185 -7.797 -2.302 1.00 2.34 H new ATOM 0 HB3 HIS A 11 -9.444 -9.385 -1.605 1.00 2.34 H new ATOM 0 HD2 HIS A 11 -12.288 -7.498 -0.203 1.00 60.12 H new ATOM 0 HE1 HIS A 11 -13.653 -8.682 -4.041 1.00 34.32 H new ATOM 0 HE2 HIS A 11 -14.353 -7.765 -1.772 1.00 71.45 H new ATOM 182 N GLY A 12 -7.244 -6.825 0.038 1.00 2.32 N ATOM 183 CA GLY A 12 -5.819 -6.853 0.305 1.00 52.31 C ATOM 184 C GLY A 12 -4.990 -6.775 -0.962 1.00 72.04 C ATOM 185 O GLY A 12 -3.802 -6.458 -0.916 1.00 53.04 O ATOM 0 H GLY A 12 -7.614 -5.910 -0.218 1.00 2.32 H new ATOM 0 HA2 GLY A 12 -5.558 -6.020 0.958 1.00 52.31 H new ATOM 0 HA3 GLY A 12 -5.571 -7.769 0.842 1.00 52.31 H new ATOM 189 N GLY A 13 -5.617 -7.069 -2.097 1.00 52.32 N ATOM 190 CA GLY A 13 -4.913 -7.027 -3.365 1.00 72.10 C ATOM 191 C GLY A 13 -4.676 -5.611 -3.851 1.00 54.41 C ATOM 192 O GLY A 13 -4.859 -4.651 -3.101 1.00 73.41 O ATOM 0 H GLY A 13 -6.600 -7.335 -2.161 1.00 52.32 H new ATOM 0 HA2 GLY A 13 -3.955 -7.537 -3.262 1.00 72.10 H new ATOM 0 HA3 GLY A 13 -5.487 -7.573 -4.114 1.00 72.10 H new ATOM 196 N CYS A 14 -4.264 -5.479 -5.107 1.00 62.11 N ATOM 197 CA CYS A 14 -3.998 -4.170 -5.691 1.00 14.51 C ATOM 198 C CYS A 14 -4.831 -3.958 -6.952 1.00 15.33 C ATOM 199 O CYS A 14 -4.807 -4.778 -7.870 1.00 61.41 O ATOM 200 CB CYS A 14 -2.511 -4.027 -6.020 1.00 44.31 C ATOM 201 SG CYS A 14 -1.401 -4.409 -4.626 1.00 42.51 S ATOM 0 H CYS A 14 -4.107 -6.263 -5.740 1.00 62.11 H new ATOM 0 HA CYS A 14 -4.276 -3.411 -4.960 1.00 14.51 H new ATOM 0 HB2 CYS A 14 -2.269 -4.686 -6.854 1.00 44.31 H new ATOM 0 HB3 CYS A 14 -2.320 -3.007 -6.354 1.00 44.31 H new ATOM 0 HG CYS A 14 -0.165 -4.262 -5.002 1.00 42.51 H new ATOM 206 N SER A 15 -5.568 -2.851 -6.988 1.00 43.14 N ATOM 207 CA SER A 15 -6.411 -2.532 -8.135 1.00 44.33 C ATOM 208 C SER A 15 -5.596 -1.875 -9.243 1.00 53.15 C ATOM 209 O SER A 15 -4.997 -0.817 -9.046 1.00 4.22 O ATOM 210 CB SER A 15 -7.554 -1.609 -7.711 1.00 62.42 C ATOM 211 OG SER A 15 -8.653 -1.716 -8.600 1.00 33.25 O ATOM 0 H SER A 15 -5.598 -2.161 -6.237 1.00 43.14 H new ATOM 0 HA SER A 15 -6.828 -3.463 -8.519 1.00 44.33 H new ATOM 0 HB2 SER A 15 -7.874 -1.862 -6.700 1.00 62.42 H new ATOM 0 HB3 SER A 15 -7.202 -0.578 -7.685 1.00 62.42 H new ATOM 0 HG SER A 15 -9.371 -1.117 -8.306 1.00 33.25 H new ATOM 217 N CYS A 16 -5.576 -2.510 -10.410 1.00 24.54 N ATOM 218 CA CYS A 16 -4.834 -1.990 -11.552 1.00 0.51 C ATOM 219 C CYS A 16 -5.736 -1.868 -12.777 1.00 2.04 C ATOM 220 O CYS A 16 -6.934 -2.142 -12.708 1.00 12.32 O ATOM 221 CB CYS A 16 -3.644 -2.897 -11.871 1.00 43.33 C ATOM 222 SG CYS A 16 -2.542 -3.203 -10.452 1.00 45.03 S ATOM 0 H CYS A 16 -6.066 -3.386 -10.590 1.00 24.54 H new ATOM 0 HA CYS A 16 -4.466 -0.997 -11.292 1.00 0.51 H new ATOM 0 HB2 CYS A 16 -4.017 -3.852 -12.240 1.00 43.33 H new ATOM 0 HB3 CYS A 16 -3.064 -2.448 -12.678 1.00 43.33 H new