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+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -136:sc= -0.542 (180deg=-1.54!) USER MOD Single : A 11 HIS : no HD1:sc= -0.0213 X(o=-0.021,f=0) USER MOD Single : A 14 CYS SG : rot 180:sc=-0.00914 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N ALA A 3 1.850 -2.932 -6.404 1.00 35.32 N ATOM 36 CA ALA A 3 2.646 -3.022 -7.622 1.00 62.01 C ATOM 37 C ALA A 3 2.355 -1.850 -8.555 1.00 50.21 C ATOM 38 O ALA A 3 1.201 -1.463 -8.740 1.00 22.33 O ATOM 39 CB ALA A 3 2.379 -4.341 -8.331 1.00 12.31 C ATOM 0 HA ALA A 3 3.699 -2.979 -7.343 1.00 62.01 H new ATOM 0 HB1 ALA A 3 2.980 -4.394 -9.239 1.00 12.31 H new ATOM 0 HB2 ALA A 3 2.643 -5.168 -7.672 1.00 12.31 H new ATOM 0 HB3 ALA A 3 1.323 -4.407 -8.591 1.00 12.31 H new ATOM 45 N SER A 4 3.409 -1.290 -9.139 1.00 12.13 N ATOM 46 CA SER A 4 3.267 -0.159 -10.049 1.00 14.13 C ATOM 47 C SER A 4 2.478 0.970 -9.394 1.00 5.10 C ATOM 48 O SER A 4 1.752 1.705 -10.062 1.00 65.25 O ATOM 49 CB SER A 4 2.573 -0.600 -11.339 1.00 53.50 C ATOM 50 OG SER A 4 3.002 0.181 -12.441 1.00 24.24 O ATOM 0 H SER A 4 4.370 -1.601 -8.999 1.00 12.13 H new ATOM 0 HA SER A 4 4.264 0.210 -10.289 1.00 14.13 H new ATOM 0 HB2 SER A 4 2.787 -1.652 -11.529 1.00 53.50 H new ATOM 0 HB3 SER A 4 1.493 -0.510 -11.224 1.00 53.50 H new ATOM 0 HG SER A 4 2.545 -0.121 -13.254 1.00 24.24 H new ATOM 56 N GLY A 5 2.625 1.101 -8.079 1.00 74.25 N ATOM 57 CA GLY A 5 1.920 2.142 -7.353 1.00 54.24 C ATOM 58 C GLY A 5 0.414 2.005 -7.460 1.00 20.44 C ATOM 59 O GLY A 5 -0.319 2.978 -7.283 1.00 51.23 O ATOM 0 H GLY A 5 3.220 0.505 -7.503 1.00 74.25 H new ATOM 0 HA2 GLY A 5 2.211 2.109 -6.303 1.00 54.24 H new ATOM 0 HA3 GLY A 5 2.221 3.117 -7.737 1.00 54.24 H new ATOM 63 N CYS A 6 -0.049 0.794 -7.752 1.00 51.44 N ATOM 64 CA CYS A 6 -1.477 0.533 -7.884 1.00 22.12 C ATOM 65 C CYS A 6 -2.225 0.942 -6.618 1.00 32.42 C ATOM 66 O CYS A 6 -1.617 1.370 -5.637 1.00 41.43 O ATOM 67 CB CYS A 6 -1.720 -0.949 -8.177 1.00 62.14 C ATOM 68 SG CYS A 6 -1.653 -1.378 -9.946 1.00 73.32 S ATOM 0 H CYS A 6 0.544 -0.022 -7.902 1.00 51.44 H new ATOM 0 HA CYS A 6 -1.854 1.128 -8.715 1.00 22.12 H new ATOM 0 HB2 CYS A 6 -0.977 -1.541 -7.642 1.00 62.14 H new ATOM 0 HB3 CYS A 6 -2.696 -1.231 -7.782 1.00 62.14 H new ATOM 73 N ARG A 7 -3.546 0.806 -6.649 1.00 23.04 N ATOM 74 CA ARG A 7 -4.377 1.162 -5.505 1.00 41.31 C ATOM 75 C ARG A 7 -4.694 -0.068 -4.659 1.00 21.14 C ATOM 76 O ARG A 7 -4.912 -1.159 -5.187 1.00 45.42 O ATOM 77 CB ARG A 7 -5.676 1.819 -5.976 1.00 43.14 C ATOM 78 CG ARG A 7 -5.576 3.328 -6.125 1.00 71.51 C ATOM 79 CD ARG A 7 -5.840 4.037 -4.805 1.00 54.43 C ATOM 80 NE ARG A 7 -6.217 5.435 -5.001 1.00 40.42 N ATOM 81 CZ ARG A 7 -5.350 6.393 -5.311 1.00 3.22 C ATOM 82 NH1 ARG A 7 -4.065 6.105 -5.461 1.00 34.04 N1+ ATOM 83 NH2 ARG A 7 -5.770 7.641 -5.473 1.00 14.11 N ATOM 0 H ARG A 7 -4.064 0.452 -7.453 1.00 23.04 H new ATOM 0 HA ARG A 7 -3.821 1.871 -4.891 1.00 41.31 H new ATOM 0 HB2 ARG A 7 -5.966 1.386 -6.934 1.00 43.14 H new ATOM 0 HB3 ARG A 7 -6.470 1.584 -5.267 1.00 43.14 H new ATOM 0 HG2 ARG A 7 -4.584 3.594 -6.490 1.00 71.51 H new ATOM 0 HG3 ARG A 7 -6.292 3.669 -6.872 1.00 71.51 H new ATOM 0 HD2 ARG A 7 -6.634 3.519 -4.268 1.00 54.43 H new ATOM 0 HD3 ARG A 7 -4.948 3.986 -4.181 1.00 54.43 H new ATOM 0 HE ARG A 7 -7.199 5.689 -4.894 1.00 40.42 H new ATOM 0 HH11 ARG A 7 -3.740 5.146 -5.338 1.00 34.04 H new ATOM 0 HH12 ARG A 7 -3.402 6.842 -5.699 1.00 34.04 H new ATOM 0 HH21 ARG A 7 -6.759 7.865 -5.360 1.00 14.11 H new ATOM 0 HH22 ARG A 7 -5.104 8.376 -5.711 1.00 14.11 H new ATOM 97 N LYS A 8 -4.718 0.115 -3.343 1.00 1.13 N ATOM 98 CA LYS A 8 -5.009 -0.978 -2.423 1.00 71.30 C ATOM 99 C LYS A 8 -6.512 -1.207 -2.308 1.00 21.10 C ATOM 100 O LYS A 8 -7.308 -0.289 -2.509 1.00 70.40 O ATOM 101 CB LYS A 8 -4.420 -0.680 -1.043 1.00 72.54 C ATOM 102 CG LYS A 8 -3.030 -1.257 -0.836 1.00 44.53 C ATOM 103 CD LYS A 8 -2.428 -0.802 0.483 1.00 70.32 C ATOM 104 CE LYS A 8 -2.207 0.703 0.505 1.00 5.21 C ATOM 105 NZ LYS A 8 -1.410 1.129 1.688 1.00 31.55 N1+ ATOM 0 H LYS A 8 -4.539 1.011 -2.889 1.00 1.13 H new ATOM 0 HA LYS A 8 -4.551 -1.885 -2.819 1.00 71.30 H new ATOM 0 HB2 LYS A 8 -4.381 0.400 -0.900 1.00 72.54 H new ATOM 0 HB3 LYS A 8 -5.087 -1.079 -0.279 1.00 72.54 H new ATOM 0 HG2 LYS A 8 -3.080 -2.346 -0.858 1.00 44.53 H new ATOM 0 HG3 LYS A 8 -2.382 -0.951 -1.657 1.00 44.53 H new ATOM 0 HD2 LYS A 8 -3.088 -1.086 1.303 1.00 70.32 H new ATOM 0 HD3 LYS A 8 -1.479 -1.313 0.646 1.00 70.32 H new ATOM 0 HE2 LYS A 8 -1.694 1.008 -0.407 1.00 5.21 H new ATOM 0 HE3 LYS A 8 -3.171 1.212 0.514 1.00 5.21 H new ATOM 0 HZ1 LYS A 8 -1.281 2.161 1.667 1.00 31.55 H new ATOM 0 HZ2 LYS A 8 -1.911 0.861 2.559 1.00 31.55 H new ATOM 0 HZ3 LYS A 8 -0.480 0.664 1.666 1.00 31.55 H new ATOM 119 N LYS A 9 -6.896 -2.437 -1.983 1.00 71.40 N ATOM 120 CA LYS A 9 -8.304 -2.787 -1.838 1.00 54.21 C ATOM 121 C LYS A 9 -8.556 -3.489 -0.508 1.00 13.31 C ATOM 122 O LYS A 9 -7.622 -3.959 0.143 1.00 11.22 O ATOM 123 CB LYS A 9 -8.749 -3.685 -2.994 1.00 75.11 C ATOM 124 CG LYS A 9 -8.270 -3.208 -4.354 1.00 0.41 C ATOM 125 CD LYS A 9 -8.658 -4.182 -5.455 1.00 54.23 C ATOM 126 CE LYS A 9 -8.001 -5.539 -5.255 1.00 52.20 C ATOM 127 NZ LYS A 9 -8.886 -6.480 -4.515 1.00 3.32 N1+ ATOM 0 H LYS A 9 -6.251 -3.209 -1.815 1.00 71.40 H new ATOM 0 HA LYS A 9 -8.886 -1.865 -1.858 1.00 54.21 H new ATOM 0 HB2 LYS A 9 -8.378 -4.695 -2.821 1.00 75.11 H new ATOM 0 HB3 LYS A 9 -9.838 -3.742 -3.001 1.00 75.11 H new ATOM 0 HG2 LYS A 9 -8.696 -2.228 -4.567 1.00 0.41 H new ATOM 0 HG3 LYS A 9 -7.187 -3.088 -4.338 1.00 0.41 H new ATOM 0 HD2 LYS A 9 -9.741 -4.300 -5.473 1.00 54.23 H new ATOM 0 HD3 LYS A 9 -8.366 -3.774 -6.423 1.00 54.23 H new ATOM 0 HE2 LYS A 9 -7.747 -5.966 -6.225 1.00 52.20 H new ATOM 0 HE3 LYS A 9 -7.067 -5.413 -4.708 1.00 52.20 H new ATOM 0 HZ1 LYS A 9 -8.331 -6.984 -3.794 1.00 3.32 H new ATOM 0 HZ2 LYS A 9 -9.651 -5.947 -4.054 1.00 3.32 H new ATOM 0 HZ3 LYS A 9 -9.295 -7.168 -5.180 1.00 3.32 H new ATOM 141 N ARG A 10 -9.822 -3.558 -0.111 1.00 42.35 N ATOM 142 CA ARG A 10 -10.196 -4.204 1.142 1.00 52.01 C ATOM 143 C ARG A 10 -9.691 -5.643 1.183 1.00 11.11 C ATOM 144 O ARG A 10 -9.206 -6.113 2.213 1.00 74.55 O ATOM 145 CB ARG A 10 -11.715 -4.180 1.319 1.00 51.12 C ATOM 146 CG ARG A 10 -12.158 -4.130 2.772 1.00 13.14 C ATOM 147 CD ARG A 10 -13.507 -3.444 2.920 1.00 34.00 C ATOM 148 NE ARG A 10 -13.371 -2.000 3.097 1.00 21.21 N ATOM 149 CZ ARG A 10 -12.917 -1.436 4.210 1.00 24.23 C ATOM 150 NH1 ARG A 10 -12.557 -2.189 5.240 1.00 40.45 N1+ ATOM 151 NH2 ARG A 10 -12.821 -0.115 4.295 1.00 23.03 N ATOM 0 H ARG A 10 -10.606 -3.175 -0.638 1.00 42.35 H new ATOM 0 HA ARG A 10 -9.733 -3.651 1.959 1.00 52.01 H new ATOM 0 HB2 ARG A 10 -12.120 -3.314 0.795 1.00 51.12 H new ATOM 0 HB3 ARG A 10 -12.141 -5.066 0.848 1.00 51.12 H new ATOM 0 HG2 ARG A 10 -12.218 -5.143 3.170 1.00 13.14 H new ATOM 0 HG3 ARG A 10 -11.412 -3.599 3.363 1.00 13.14 H new ATOM 0 HD2 ARG A 10 -14.115 -3.645 2.038 1.00 34.00 H new ATOM 0 HD3 ARG A 10 -14.036 -3.866 3.775 1.00 34.00 H new ATOM 0 HE ARG A 10 -13.639 -1.392 2.323 1.00 21.21 H new ATOM 0 HH11 ARG A 10 -12.628 -3.205 5.179 1.00 40.45 H new ATOM 0 HH12 ARG A 10 -12.209 -1.753 6.094 1.00 40.45 H new ATOM 0 HH21 ARG A 10 -13.096 0.468 3.505 1.00 23.03 H new ATOM 0 HH22 ARG A 10 -12.472 0.317 5.151 1.00 23.03 H new ATOM 165 N HIS A 11 -9.808 -6.339 0.056 1.00 63.14 N ATOM 166 CA HIS A 11 -9.364 -7.725 -0.036 1.00 63.21 C ATOM 167 C HIS A 11 -7.862 -7.831 0.210 1.00 34.14 C ATOM 168 O HIS A 11 -7.352 -8.899 0.547 1.00 62.34 O ATOM 169 CB HIS A 11 -9.709 -8.303 -1.409 1.00 2.34 C ATOM 170 CG HIS A 11 -11.154 -8.670 -1.557 1.00 33.15 C ATOM 171 ND1 HIS A 11 -11.646 -9.365 -2.642 1.00 3.31 N ATOM 172 CD2 HIS A 11 -12.214 -8.437 -0.749 1.00 60.12 C ATOM 173 CE1 HIS A 11 -12.947 -9.542 -2.496 1.00 34.32 C ATOM 174 NE2 HIS A 11 -13.317 -8.988 -1.355 1.00 71.45 N ATOM 0 H HIS A 11 -10.206 -5.966 -0.806 1.00 63.14 H new ATOM 0 HA HIS A 11 -9.882 -8.299 0.732 1.00 63.21 H new ATOM 0 HB2 HIS A 11 -9.447 -7.575 -2.177 1.00 2.34 H new ATOM 0 HB3 HIS A 11 -9.098 -9.188 -1.586 1.00 2.34 H new ATOM 0 HD2 HIS A 11 -12.196 -7.915 0.196 1.00 60.12 H new ATOM 0 HE1 HIS A 11 -13.597 -10.053 -3.191 1.00 34.32 H new ATOM 0 HE2 HIS A 11 -14.267 -8.972 -0.984 1.00 71.45 H new ATOM 182 N GLY A 12 -7.158 -6.716 0.038 1.00 2.32 N ATOM 183 CA GLY A 12 -5.722 -6.706 0.245 1.00 52.31 C ATOM 184 C GLY A 12 -4.948 -6.668 -1.059 1.00 72.04 C ATOM 185 O GLY A 12 -3.766 -6.329 -1.077 1.00 53.04 O ATOM 0 H GLY A 12 -7.557 -5.820 -0.241 1.00 2.32 H new ATOM 0 HA2 GLY A 12 -5.451 -5.841 0.850 1.00 52.31 H new ATOM 0 HA3 GLY A 12 -5.433 -7.593 0.810 1.00 52.31 H new ATOM 189 N GLY A 13 -5.618 -7.018 -2.153 1.00 52.32 N ATOM 190 CA GLY A 13 -4.970 -7.017 -3.451 1.00 72.10 C ATOM 191 C GLY A 13 -4.705 -5.616 -3.966 1.00 54.41 C ATOM 192 O GLY A 13 -4.823 -4.641 -3.223 1.00 73.41 O ATOM 0 H GLY A 13 -6.598 -7.302 -2.163 1.00 52.32 H new ATOM 0 HA2 GLY A 13 -4.027 -7.560 -3.383 1.00 72.10 H new ATOM 0 HA3 GLY A 13 -5.595 -7.551 -4.166 1.00 72.10 H new ATOM 196 N CYS A 14 -4.345 -5.514 -5.241 1.00 62.11 N ATOM 197 CA CYS A 14 -4.061 -4.223 -5.855 1.00 14.51 C ATOM 198 C CYS A 14 -4.834 -4.059 -7.160 1.00 15.33 C ATOM 199 O CYS A 14 -4.928 -4.990 -7.960 1.00 61.41 O ATOM 200 CB CYS A 14 -2.560 -4.079 -6.117 1.00 44.31 C ATOM 201 SG CYS A 14 -1.513 -4.471 -4.679 1.00 42.51 S ATOM 0 H CYS A 14 -4.243 -6.311 -5.869 1.00 62.11 H new ATOM 0 HA CYS A 14 -4.380 -3.442 -5.164 1.00 14.51 H new ATOM 0 HB2 CYS A 14 -2.282 -4.732 -6.944 1.00 44.31 H new ATOM 0 HB3 CYS A 14 -2.354 -3.057 -6.435 1.00 44.31 H new ATOM 0 HG CYS A 14 -0.262 -4.322 -5.000 1.00 42.51 H new ATOM 206 N SER A 15 -5.387 -2.868 -7.369 1.00 43.14 N ATOM 207 CA SER A 15 -6.155 -2.582 -8.574 1.00 44.33 C ATOM 208 C SER A 15 -5.283 -1.903 -9.626 1.00 53.15 C ATOM 209 O SER A 15 -4.709 -0.841 -9.383 1.00 4.22 O ATOM 210 CB SER A 15 -7.356 -1.695 -8.241 1.00 62.42 C ATOM 211 OG SER A 15 -7.934 -1.156 -9.417 1.00 33.25 O ATOM 0 H SER A 15 -5.317 -2.086 -6.718 1.00 43.14 H new ATOM 0 HA SER A 15 -6.513 -3.528 -8.980 1.00 44.33 H new ATOM 0 HB2 SER A 15 -8.102 -2.276 -7.699 1.00 62.42 H new ATOM 0 HB3 SER A 15 -7.042 -0.885 -7.582 1.00 62.42 H new ATOM 0 HG SER A 15 -8.700 -0.594 -9.177 1.00 33.25 H new ATOM 217 N CYS A 16 -5.188 -2.525 -10.797 1.00 24.54 N ATOM 218 CA CYS A 16 -4.387 -1.983 -11.888 1.00 0.51 C ATOM 219 C CYS A 16 -5.210 -1.878 -13.168 1.00 2.04 C ATOM 220 O CYS A 16 -6.347 -2.346 -13.227 1.00 12.32 O ATOM 221 CB CYS A 16 -3.157 -2.861 -12.130 1.00 43.33 C ATOM 222 SG CYS A 16 -2.214 -3.253 -10.621 1.00 45.03 S ATOM 0 H CYS A 16 -5.656 -3.405 -11.014 1.00 24.54 H new ATOM 0 HA CYS A 16 -4.061 -0.982 -11.604 1.00 0.51 H new ATOM 0 HB2 CYS A 16 -3.475 -3.792 -12.599 1.00 43.33 H new ATOM 0 HB3 CYS A 16 -2.498 -2.357 -12.837 1.00 43.33 H new