USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 94 hydrogens (2 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.730 3.494 1.762 1.00 0.00 N ATOM 2 CA GLY A 1 -6.920 3.758 0.320 1.00 0.00 C ATOM 3 C GLY A 1 -6.200 2.714 -0.461 1.00 0.00 C ATOM 4 O GLY A 1 -6.672 1.590 -0.606 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.230 4.218 2.316 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.111 2.555 1.996 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.716 3.523 1.989 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.981 3.749 0.072 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.541 4.748 0.065 1.00 0.00 H new ATOM 10 N ARG A 2 -5.011 3.058 -0.985 1.00 0.00 N ATOM 11 CA ARG A 2 -4.165 2.164 -1.704 1.00 0.00 C ATOM 12 C ARG A 2 -2.900 2.921 -1.500 1.00 0.00 C ATOM 13 O ARG A 2 -2.959 4.061 -1.027 1.00 0.00 O ATOM 14 CB ARG A 2 -4.506 2.015 -3.210 1.00 0.00 C ATOM 15 CG ARG A 2 -4.756 3.343 -3.949 1.00 0.00 C ATOM 16 CD ARG A 2 -5.189 3.137 -5.407 1.00 0.00 C ATOM 17 NE ARG A 2 -5.430 4.484 -6.026 1.00 0.00 N ATOM 18 CZ ARG A 2 -6.061 4.643 -7.229 1.00 0.00 C ATOM 19 NH1 ARG A 2 -6.499 3.566 -7.944 1.00 0.00 N ATOM 20 NH2 ARG A 2 -6.254 5.904 -7.721 1.00 0.00 N ATOM 0 H ARG A 2 -4.625 3.999 -0.903 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.202 1.125 -1.375 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.688 1.489 -3.703 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.393 1.389 -3.307 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.525 3.908 -3.422 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.847 3.944 -3.926 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.418 2.599 -5.959 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.094 2.532 -5.452 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.110 5.315 -5.528 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.358 2.623 -7.583 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.968 3.705 -8.839 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.929 6.713 -7.192 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.723 6.036 -8.617 1.00 0.00 H new ATOM 34 N CYS A 3 -1.735 2.323 -1.804 1.00 0.00 N ATOM 35 CA CYS A 3 -0.484 2.964 -1.550 1.00 0.00 C ATOM 36 C CYS A 3 0.407 2.118 -2.387 1.00 0.00 C ATOM 37 O CYS A 3 0.051 0.976 -2.674 1.00 0.00 O ATOM 38 CB CYS A 3 -0.067 2.894 -0.055 1.00 0.00 C ATOM 39 SG CYS A 3 1.510 3.709 0.351 1.00 0.00 S ATOM 0 H CYS A 3 -1.660 1.397 -2.225 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.476 4.031 -1.772 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.856 3.345 0.547 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.002 1.846 0.238 1.00 0.00 H new ATOM 44 N CYS A 4 1.569 2.649 -2.804 1.00 0.00 N ATOM 45 CA CYS A 4 2.517 1.921 -3.597 1.00 0.00 C ATOM 46 C CYS A 4 3.830 2.502 -3.174 1.00 0.00 C ATOM 47 O CYS A 4 4.599 2.989 -3.996 1.00 0.00 O ATOM 48 CB CYS A 4 2.298 2.126 -5.121 1.00 0.00 C ATOM 49 SG CYS A 4 3.327 1.092 -6.224 1.00 0.00 S ATOM 0 H CYS A 4 1.859 3.603 -2.588 1.00 0.00 H new ATOM 0 HA CYS A 4 2.438 0.845 -3.444 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.250 1.931 -5.347 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.486 3.173 -5.357 1.00 0.00 H new ATOM 54 N HIS A 5 4.121 2.491 -1.859 1.00 0.00 N ATOM 55 CA HIS A 5 5.387 2.935 -1.366 1.00 0.00 C ATOM 56 C HIS A 5 5.544 2.036 -0.183 1.00 0.00 C ATOM 57 O HIS A 5 4.512 1.726 0.412 1.00 0.00 O ATOM 58 CB HIS A 5 5.395 4.380 -0.795 1.00 0.00 C ATOM 59 CG HIS A 5 4.922 5.456 -1.727 1.00 0.00 C ATOM 60 ND1 HIS A 5 5.509 5.745 -2.928 1.00 0.00 N ATOM 61 CD2 HIS A 5 3.914 6.341 -1.551 1.00 0.00 C ATOM 62 CE1 HIS A 5 4.867 6.771 -3.469 1.00 0.00 C ATOM 63 NE2 HIS A 5 3.893 7.152 -2.654 1.00 0.00 N ATOM 0 H HIS A 5 3.476 2.173 -1.136 1.00 0.00 H new ATOM 0 HA HIS A 5 6.139 2.918 -2.155 1.00 0.00 H new ATOM 0 HB2 HIS A 5 4.771 4.400 0.099 1.00 0.00 H new ATOM 0 HB3 HIS A 5 6.411 4.620 -0.480 1.00 0.00 H new ATOM 0 HD2 HIS A 5 3.251 6.397 -0.701 1.00 0.00 H new ATOM 0 HE1 HIS A 5 5.100 7.224 -4.421 1.00 0.00 H new ATOM 0 HE2 HIS A 5 3.240 7.918 -2.820 1.00 0.00 H new ATOM 71 N PRO A 6 6.738 1.643 0.255 1.00 0.00 N ATOM 72 CA PRO A 6 6.948 0.954 1.523 1.00 0.00 C ATOM 73 C PRO A 6 6.838 1.919 2.679 1.00 0.00 C ATOM 74 O PRO A 6 7.043 1.519 3.822 1.00 0.00 O ATOM 75 CB PRO A 6 8.380 0.406 1.420 1.00 0.00 C ATOM 76 CG PRO A 6 9.093 1.364 0.459 1.00 0.00 C ATOM 77 CD PRO A 6 7.981 1.770 -0.511 1.00 0.00 C ATOM 0 HA PRO A 6 6.208 0.173 1.700 1.00 0.00 H new ATOM 0 HB2 PRO A 6 8.868 0.386 2.395 1.00 0.00 H new ATOM 0 HB3 PRO A 6 8.387 -0.615 1.039 1.00 0.00 H new ATOM 0 HG2 PRO A 6 9.507 2.226 0.982 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.920 0.877 -0.057 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.122 2.791 -0.867 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.970 1.125 -1.390 1.00 0.00 H new ATOM 85 N ALA A 7 6.471 3.193 2.418 1.00 0.00 N ATOM 86 CA ALA A 7 6.203 4.207 3.414 1.00 0.00 C ATOM 87 C ALA A 7 4.944 3.856 4.159 1.00 0.00 C ATOM 88 O ALA A 7 4.706 4.329 5.266 1.00 0.00 O ATOM 89 CB ALA A 7 5.993 5.600 2.785 1.00 0.00 C ATOM 0 H ALA A 7 6.354 3.538 1.465 1.00 0.00 H new ATOM 0 HA ALA A 7 7.069 4.242 4.075 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.795 6.328 3.571 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.890 5.891 2.238 1.00 0.00 H new ATOM 0 HB3 ALA A 7 5.146 5.566 2.100 1.00 0.00 H new ATOM 95 N CYS A 8 4.119 2.983 3.549 1.00 0.00 N ATOM 96 CA CYS A 8 2.902 2.482 4.132 1.00 0.00 C ATOM 97 C CYS A 8 3.177 1.138 4.756 1.00 0.00 C ATOM 98 O CYS A 8 2.264 0.363 5.040 1.00 0.00 O ATOM 99 CB CYS A 8 1.824 2.333 3.046 1.00 0.00 C ATOM 100 SG CYS A 8 1.371 3.956 2.357 1.00 0.00 S ATOM 0 H CYS A 8 4.302 2.611 2.617 1.00 0.00 H new ATOM 0 HA CYS A 8 2.546 3.179 4.891 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.190 1.685 2.250 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.941 1.853 3.467 1.00 0.00 H new ATOM 105 N GLY A 9 4.465 0.816 5.009 1.00 0.00 N ATOM 106 CA GLY A 9 4.846 -0.354 5.754 1.00 0.00 C ATOM 107 C GLY A 9 4.729 -1.527 4.845 1.00 0.00 C ATOM 108 O GLY A 9 5.422 -1.600 3.835 1.00 0.00 O ATOM 0 H GLY A 9 5.255 1.377 4.691 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.867 -0.257 6.123 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.203 -0.479 6.625 1.00 0.00 H new ATOM 112 N LYS A 10 3.813 -2.463 5.173 1.00 0.00 N ATOM 113 CA LYS A 10 3.538 -3.612 4.348 1.00 0.00 C ATOM 114 C LYS A 10 2.086 -3.580 3.994 1.00 0.00 C ATOM 115 O LYS A 10 1.513 -4.582 3.575 1.00 0.00 O ATOM 116 CB LYS A 10 3.849 -4.958 5.049 1.00 0.00 C ATOM 117 CG LYS A 10 5.308 -5.104 5.527 1.00 0.00 C ATOM 118 CD LYS A 10 6.385 -5.019 4.427 1.00 0.00 C ATOM 119 CE LYS A 10 6.282 -6.121 3.360 1.00 0.00 C ATOM 120 NZ LYS A 10 7.426 -6.062 2.419 1.00 0.00 N ATOM 0 H LYS A 10 3.253 -2.424 6.024 1.00 0.00 H new ATOM 0 HA LYS A 10 4.183 -3.556 3.471 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.185 -5.069 5.907 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.621 -5.773 4.362 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.508 -4.328 6.266 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.410 -6.063 6.036 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.314 -4.047 3.938 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.369 -5.070 4.893 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.255 -7.098 3.843 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.348 -6.012 2.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.331 -6.817 1.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.436 -5.138 1.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.314 -6.190 2.944 1.00 0.00 H new ATOM 134 N TYR A 11 1.461 -2.395 4.130 1.00 0.00 N ATOM 135 CA TYR A 11 0.088 -2.186 3.748 1.00 0.00 C ATOM 136 C TYR A 11 0.158 -1.307 2.539 1.00 0.00 C ATOM 137 O TYR A 11 -0.238 -0.145 2.583 1.00 0.00 O ATOM 138 CB TYR A 11 -0.759 -1.455 4.821 1.00 0.00 C ATOM 139 CG TYR A 11 -1.012 -2.348 6.006 1.00 0.00 C ATOM 140 CD1 TYR A 11 -2.003 -3.342 5.941 1.00 0.00 C ATOM 141 CD2 TYR A 11 -0.299 -2.177 7.206 1.00 0.00 C ATOM 142 CE1 TYR A 11 -2.291 -4.140 7.055 1.00 0.00 C ATOM 143 CE2 TYR A 11 -0.584 -2.974 8.322 1.00 0.00 C ATOM 144 CZ TYR A 11 -1.584 -3.951 8.253 1.00 0.00 C ATOM 145 OH TYR A 11 -1.882 -4.728 9.395 1.00 0.00 O ATOM 0 H TYR A 11 1.913 -1.564 4.512 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.392 -3.152 3.590 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.242 -0.552 5.145 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.709 -1.141 4.388 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.549 -3.492 5.021 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.474 -1.425 7.268 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.056 -4.900 6.993 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.030 -2.834 9.239 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.294 -4.463 10.133 1.00 0.00 H new ATOM 155 N TYR A 12 0.673 -1.836 1.414 1.00 0.00 N ATOM 156 CA TYR A 12 0.710 -1.096 0.191 1.00 0.00 C ATOM 157 C TYR A 12 0.484 -2.144 -0.829 1.00 0.00 C ATOM 158 O TYR A 12 0.573 -3.329 -0.517 1.00 0.00 O ATOM 159 CB TYR A 12 2.004 -0.284 -0.091 1.00 0.00 C ATOM 160 CG TYR A 12 3.286 -1.068 -0.195 1.00 0.00 C ATOM 161 CD1 TYR A 12 3.871 -1.686 0.920 1.00 0.00 C ATOM 162 CD2 TYR A 12 3.973 -1.088 -1.417 1.00 0.00 C ATOM 163 CE1 TYR A 12 5.106 -2.337 0.803 1.00 0.00 C ATOM 164 CE2 TYR A 12 5.218 -1.710 -1.535 1.00 0.00 C ATOM 165 CZ TYR A 12 5.786 -2.341 -0.423 1.00 0.00 C ATOM 166 OH TYR A 12 7.052 -2.951 -0.543 1.00 0.00 O ATOM 0 H TYR A 12 1.064 -2.776 1.352 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.033 -0.298 0.209 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.865 0.265 -1.022 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.121 0.456 0.701 1.00 0.00 H new ATOM 0 HD1 TYR A 12 3.366 -1.660 1.874 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.532 -0.614 -2.282 1.00 0.00 H new ATOM 0 HE1 TYR A 12 5.535 -2.837 1.659 1.00 0.00 H new ATOM 0 HE2 TYR A 12 5.740 -1.704 -2.480 1.00 0.00 H new ATOM 0 HH TYR A 12 7.373 -2.859 -1.464 1.00 0.00 H new ATOM 176 N SER A 13 0.154 -1.718 -2.061 1.00 0.00 N ATOM 177 CA SER A 13 -0.445 -2.577 -3.048 1.00 0.00 C ATOM 178 C SER A 13 0.562 -3.010 -4.060 1.00 0.00 C ATOM 179 O SER A 13 0.222 -3.573 -5.097 1.00 0.00 O ATOM 180 CB SER A 13 -1.576 -1.813 -3.780 1.00 0.00 C ATOM 181 OG SER A 13 -2.351 -1.058 -2.845 1.00 0.00 O ATOM 0 H SER A 13 0.304 -0.762 -2.382 1.00 0.00 H new ATOM 0 HA SER A 13 -0.841 -3.455 -2.538 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.148 -1.147 -4.530 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.217 -2.518 -4.309 1.00 0.00 H new ATOM 0 HG SER A 13 -3.061 -0.579 -3.321 1.00 0.00 H new ATOM 187 N CYS A 14 1.841 -2.760 -3.765 1.00 0.00 N ATOM 188 CA CYS A 14 2.919 -3.051 -4.679 1.00 0.00 C ATOM 189 C CYS A 14 3.931 -3.940 -3.942 1.00 0.00 C ATOM 190 O CYS A 14 5.144 -3.726 -4.041 1.00 0.00 O ATOM 191 CB CYS A 14 3.620 -1.769 -5.188 1.00 0.00 C ATOM 192 SG CYS A 14 2.468 -0.743 -6.154 1.00 0.00 S ATOM 0 H CYS A 14 2.145 -2.350 -2.882 1.00 0.00 H new ATOM 0 HA CYS A 14 2.511 -3.555 -5.555 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.001 -1.197 -4.342 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.478 -2.038 -5.804 1.00 0.00 H new HETATM 197 N NH2 A 15 3.411 -4.952 -3.189 1.00 0.00 N TER 200 NH2 A 15