USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 108 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -1.57! C(o=-1.6!,f=-6.2!) USER MOD ----------------------------------------------------------------- ATOM 48 N PHE A 4 -7.763 0.253 0.651 1.00 0.22 N ATOM 49 CA PHE A 4 -7.402 1.655 0.308 1.00 0.30 C ATOM 50 C PHE A 4 -6.376 2.154 1.322 1.00 0.28 C ATOM 51 O PHE A 4 -6.270 3.334 1.594 1.00 0.35 O ATOM 52 CB PHE A 4 -8.661 2.524 0.367 1.00 0.34 C ATOM 53 CG PHE A 4 -9.107 2.674 1.803 1.00 0.33 C ATOM 54 CD1 PHE A 4 -9.697 1.593 2.469 1.00 0.97 C ATOM 55 CD2 PHE A 4 -8.932 3.894 2.469 1.00 1.38 C ATOM 56 CE1 PHE A 4 -10.111 1.731 3.801 1.00 0.91 C ATOM 57 CE2 PHE A 4 -9.346 4.032 3.799 1.00 1.50 C ATOM 58 CZ PHE A 4 -9.935 2.950 4.464 1.00 0.57 C ATOM 0 HA PHE A 4 -6.980 1.706 -0.696 1.00 0.30 H new ATOM 0 HB2 PHE A 4 -8.459 3.504 -0.066 1.00 0.34 H new ATOM 0 HB3 PHE A 4 -9.456 2.071 -0.226 1.00 0.34 H new ATOM 0 HD1 PHE A 4 -9.833 0.652 1.956 1.00 0.97 H new ATOM 0 HD2 PHE A 4 -8.477 4.729 1.956 1.00 1.38 H new ATOM 0 HE1 PHE A 4 -10.565 0.897 4.315 1.00 0.91 H new ATOM 0 HE2 PHE A 4 -9.211 4.973 4.312 1.00 1.50 H new ATOM 0 HZ PHE A 4 -10.254 3.057 5.490 1.00 0.57 H new ATOM 68 N PHE A 5 -5.615 1.254 1.874 1.00 0.25 N ATOM 69 CA PHE A 5 -4.581 1.634 2.868 1.00 0.29 C ATOM 70 C PHE A 5 -3.362 0.789 2.578 1.00 0.32 C ATOM 71 O PHE A 5 -2.234 1.223 2.657 1.00 0.49 O ATOM 72 CB PHE A 5 -5.100 1.351 4.278 1.00 0.30 C ATOM 73 CG PHE A 5 -4.857 -0.091 4.650 1.00 0.35 C ATOM 74 CD1 PHE A 5 -3.604 -0.482 5.125 1.00 0.71 C ATOM 75 CD2 PHE A 5 -5.888 -1.029 4.532 1.00 0.86 C ATOM 76 CE1 PHE A 5 -3.377 -1.815 5.484 1.00 0.75 C ATOM 77 CE2 PHE A 5 -5.663 -2.361 4.894 1.00 0.95 C ATOM 78 CZ PHE A 5 -4.407 -2.755 5.369 1.00 0.60 C ATOM 0 H PHE A 5 -5.668 0.255 1.674 1.00 0.25 H new ATOM 0 HA PHE A 5 -4.337 2.695 2.804 1.00 0.29 H new ATOM 0 HB2 PHE A 5 -4.603 2.006 4.993 1.00 0.30 H new ATOM 0 HB3 PHE A 5 -6.166 1.572 4.331 1.00 0.30 H new ATOM 0 HD1 PHE A 5 -2.810 0.244 5.215 1.00 0.71 H new ATOM 0 HD2 PHE A 5 -6.856 -0.725 4.162 1.00 0.86 H new ATOM 0 HE1 PHE A 5 -2.407 -2.118 5.850 1.00 0.75 H new ATOM 0 HE2 PHE A 5 -6.459 -3.086 4.807 1.00 0.95 H new ATOM 0 HZ PHE A 5 -4.233 -3.784 5.647 1.00 0.60 H new ATOM 88 N LYS A 6 -3.614 -0.423 2.216 1.00 0.26 N ATOM 89 CA LYS A 6 -2.538 -1.357 1.874 1.00 0.28 C ATOM 90 C LYS A 6 -2.081 -1.037 0.451 1.00 0.26 C ATOM 91 O LYS A 6 -1.504 -1.857 -0.234 1.00 0.31 O ATOM 92 CB LYS A 6 -3.132 -2.754 1.941 1.00 0.32 C ATOM 93 CG LYS A 6 -2.049 -3.802 1.683 1.00 0.41 C ATOM 94 CD LYS A 6 -2.545 -5.192 2.100 1.00 0.42 C ATOM 95 CE LYS A 6 -2.849 -5.221 3.603 1.00 1.18 C ATOM 96 NZ LYS A 6 -2.462 -6.546 4.161 1.00 1.84 N ATOM 0 H LYS A 6 -4.553 -0.814 2.142 1.00 0.26 H new ATOM 0 HA LYS A 6 -1.685 -1.282 2.549 1.00 0.28 H new ATOM 0 HB2 LYS A 6 -3.582 -2.919 2.920 1.00 0.32 H new ATOM 0 HB3 LYS A 6 -3.928 -2.854 1.203 1.00 0.32 H new ATOM 0 HG2 LYS A 6 -1.781 -3.806 0.626 1.00 0.41 H new ATOM 0 HG3 LYS A 6 -1.147 -3.548 2.240 1.00 0.41 H new ATOM 0 HD2 LYS A 6 -3.441 -5.450 1.536 1.00 0.42 H new ATOM 0 HD3 LYS A 6 -1.791 -5.942 1.860 1.00 0.42 H new ATOM 0 HE2 LYS A 6 -2.302 -4.427 4.111 1.00 1.18 H new ATOM 0 HE3 LYS A 6 -3.910 -5.038 3.774 1.00 1.18 H new ATOM 0 HZ1 LYS A 6 -2.668 -6.567 5.180 1.00 1.84 H new ATOM 0 HZ2 LYS A 6 -3.003 -7.295 3.683 1.00 1.84 H new ATOM 0 HZ3 LYS A 6 -1.445 -6.703 4.010 1.00 1.84 H new ATOM 110 N ARG A 7 -2.376 0.152 -0.010 1.00 0.23 N ATOM 111 CA ARG A 7 -2.009 0.534 -1.404 1.00 0.22 C ATOM 112 C ARG A 7 -1.320 1.889 -1.439 1.00 0.17 C ATOM 113 O ARG A 7 -0.208 2.027 -1.894 1.00 0.15 O ATOM 114 CB ARG A 7 -3.284 0.644 -2.237 1.00 0.25 C ATOM 115 CG ARG A 7 -4.234 -0.504 -1.906 1.00 0.75 C ATOM 116 CD ARG A 7 -3.767 -1.743 -2.649 1.00 0.27 C ATOM 117 NE ARG A 7 -3.872 -1.471 -4.107 1.00 0.84 N ATOM 118 CZ ARG A 7 -3.322 -2.281 -4.969 1.00 1.47 C ATOM 119 NH1 ARG A 7 -2.691 -3.345 -4.555 1.00 1.42 N ATOM 120 NH2 ARG A 7 -3.403 -2.026 -6.247 1.00 2.18 N ATOM 0 H ARG A 7 -2.857 0.876 0.523 1.00 0.23 H new ATOM 0 HA ARG A 7 -1.334 -0.226 -1.798 1.00 0.22 H new ATOM 0 HB2 ARG A 7 -3.773 1.598 -2.041 1.00 0.25 H new ATOM 0 HB3 ARG A 7 -3.036 0.625 -3.298 1.00 0.25 H new ATOM 0 HG2 ARG A 7 -4.246 -0.688 -0.832 1.00 0.75 H new ATOM 0 HG3 ARG A 7 -5.253 -0.249 -2.197 1.00 0.75 H new ATOM 0 HD2 ARG A 7 -2.739 -1.984 -2.379 1.00 0.27 H new ATOM 0 HD3 ARG A 7 -4.378 -2.604 -2.377 1.00 0.27 H new ATOM 0 HE ARG A 7 -4.376 -0.647 -4.435 1.00 0.84 H new ATOM 0 HH11 ARG A 7 -2.627 -3.544 -3.557 1.00 1.42 H new ATOM 0 HH12 ARG A 7 -2.261 -3.978 -5.230 1.00 1.42 H new ATOM 0 HH21 ARG A 7 -3.896 -1.194 -6.571 1.00 2.18 H new ATOM 0 HH22 ARG A 7 -2.973 -2.659 -6.922 1.00 2.18 H new ATOM 134 N ASN A 8 -2.019 2.895 -1.026 1.00 0.18 N ATOM 135 CA ASN A 8 -1.480 4.275 -1.087 1.00 0.17 C ATOM 136 C ASN A 8 -0.468 4.566 0.024 1.00 0.15 C ATOM 137 O ASN A 8 0.458 5.331 -0.156 1.00 0.15 O ATOM 138 CB ASN A 8 -2.656 5.229 -0.932 1.00 0.20 C ATOM 139 CG ASN A 8 -3.615 4.682 0.125 1.00 0.21 C ATOM 140 OD1 ASN A 8 -3.277 4.607 1.289 1.00 0.48 O ATOM 141 ND2 ASN A 8 -4.805 4.293 -0.236 1.00 0.53 N ATOM 0 H ASN A 8 -2.960 2.821 -0.640 1.00 0.18 H new ATOM 0 HA ASN A 8 -0.961 4.400 -2.037 1.00 0.17 H new ATOM 0 HB2 ASN A 8 -2.301 6.218 -0.641 1.00 0.20 H new ATOM 0 HB3 ASN A 8 -3.174 5.344 -1.884 1.00 0.20 H new ATOM 0 HD21 ASN A 8 -5.454 3.925 0.459 1.00 0.53 H new ATOM 0 HD22 ASN A 8 -5.088 4.357 -1.214 1.00 0.53 H new ATOM 148 N ARG A 9 -0.661 4.013 1.175 1.00 0.16 N ATOM 149 CA ARG A 9 0.255 4.306 2.311 1.00 0.17 C ATOM 150 C ARG A 9 1.610 3.570 2.170 1.00 0.16 C ATOM 151 O ARG A 9 2.645 4.207 2.192 1.00 0.20 O ATOM 152 CB ARG A 9 -0.455 3.895 3.608 1.00 0.22 C ATOM 153 CG ARG A 9 -1.233 5.084 4.195 1.00 0.31 C ATOM 154 CD ARG A 9 -1.335 4.937 5.714 1.00 0.88 C ATOM 155 NE ARG A 9 0.032 4.800 6.281 1.00 1.07 N ATOM 156 CZ ARG A 9 0.228 4.957 7.562 1.00 1.73 C ATOM 157 NH1 ARG A 9 -0.777 5.235 8.346 1.00 2.25 N ATOM 158 NH2 ARG A 9 1.429 4.836 8.058 1.00 2.08 N ATOM 0 H ARG A 9 -1.419 3.364 1.387 1.00 0.16 H new ATOM 0 HA ARG A 9 0.485 5.371 2.321 1.00 0.17 H new ATOM 0 HB2 ARG A 9 -1.137 3.068 3.410 1.00 0.22 H new ATOM 0 HB3 ARG A 9 0.277 3.538 4.333 1.00 0.22 H new ATOM 0 HG2 ARG A 9 -0.731 6.018 3.944 1.00 0.31 H new ATOM 0 HG3 ARG A 9 -2.230 5.130 3.757 1.00 0.31 H new ATOM 0 HD2 ARG A 9 -1.835 5.805 6.143 1.00 0.88 H new ATOM 0 HD3 ARG A 9 -1.937 4.064 5.968 1.00 0.88 H new ATOM 0 HE ARG A 9 0.818 4.583 5.668 1.00 1.07 H new ATOM 0 HH11 ARG A 9 -1.716 5.330 7.958 1.00 2.25 H new ATOM 0 HH12 ARG A 9 -0.624 5.358 9.347 1.00 2.25 H new ATOM 0 HH21 ARG A 9 2.215 4.619 7.445 1.00 2.08 H new ATOM 0 HH22 ARG A 9 1.582 4.959 9.059 1.00 2.08 H new ATOM 172 N PRO A 10 1.575 2.269 2.028 1.00 0.16 N ATOM 173 CA PRO A 10 2.792 1.448 1.882 1.00 0.17 C ATOM 174 C PRO A 10 3.829 2.121 0.963 1.00 0.17 C ATOM 175 O PRO A 10 4.948 2.332 1.385 1.00 0.20 O ATOM 176 CB PRO A 10 2.287 0.104 1.325 1.00 0.21 C ATOM 177 CG PRO A 10 0.733 0.169 1.333 1.00 0.24 C ATOM 178 CD PRO A 10 0.333 1.502 1.994 1.00 0.23 C ATOM 0 HA PRO A 10 3.319 1.315 2.827 1.00 0.17 H new ATOM 0 HB2 PRO A 10 2.662 -0.061 0.315 1.00 0.21 H new ATOM 0 HB3 PRO A 10 2.642 -0.726 1.936 1.00 0.21 H new ATOM 0 HG2 PRO A 10 0.341 0.111 0.318 1.00 0.24 H new ATOM 0 HG3 PRO A 10 0.316 -0.674 1.885 1.00 0.24 H new ATOM 0 HD2 PRO A 10 -0.438 2.016 1.420 1.00 0.23 H new ATOM 0 HD3 PRO A 10 -0.067 1.346 2.996 1.00 0.23 H new ATOM 186 N PRO A 11 3.453 2.464 -0.251 1.00 0.16 N ATOM 187 CA PRO A 11 4.389 3.133 -1.171 1.00 0.21 C ATOM 188 C PRO A 11 4.900 4.402 -0.512 1.00 0.22 C ATOM 189 O PRO A 11 6.031 4.502 -0.082 1.00 0.26 O ATOM 190 CB PRO A 11 3.548 3.483 -2.406 1.00 0.25 C ATOM 191 CG PRO A 11 2.104 2.994 -2.146 1.00 0.20 C ATOM 192 CD PRO A 11 2.104 2.236 -0.808 1.00 0.15 C ATOM 0 HA PRO A 11 5.249 2.514 -1.429 1.00 0.21 H new ATOM 0 HB2 PRO A 11 3.561 4.558 -2.585 1.00 0.25 H new ATOM 0 HB3 PRO A 11 3.959 3.006 -3.296 1.00 0.25 H new ATOM 0 HG2 PRO A 11 1.415 3.838 -2.108 1.00 0.20 H new ATOM 0 HG3 PRO A 11 1.768 2.344 -2.954 1.00 0.20 H new ATOM 0 HD2 PRO A 11 1.330 2.612 -0.139 1.00 0.15 H new ATOM 0 HD3 PRO A 11 1.910 1.173 -0.954 1.00 0.15 H new ATOM 200 N LEU A 12 4.039 5.363 -0.435 1.00 0.21 N ATOM 201 CA LEU A 12 4.379 6.660 0.193 1.00 0.25 C ATOM 202 C LEU A 12 5.255 6.425 1.430 1.00 0.25 C ATOM 203 O LEU A 12 6.467 6.406 1.345 1.00 0.35 O ATOM 204 CB LEU A 12 3.061 7.331 0.579 1.00 0.27 C ATOM 205 CG LEU A 12 3.282 8.822 0.889 1.00 0.36 C ATOM 206 CD1 LEU A 12 1.998 9.600 0.593 1.00 0.45 C ATOM 207 CD2 LEU A 12 3.647 9.003 2.367 1.00 0.55 C ATOM 0 H LEU A 12 3.085 5.304 -0.791 1.00 0.21 H new ATOM 0 HA LEU A 12 4.940 7.296 -0.491 1.00 0.25 H new ATOM 0 HB2 LEU A 12 2.342 7.226 -0.233 1.00 0.27 H new ATOM 0 HB3 LEU A 12 2.634 6.833 1.449 1.00 0.27 H new ATOM 0 HG LEU A 12 4.095 9.196 0.267 1.00 0.36 H new ATOM 0 HD11 LEU A 12 2.154 10.656 0.812 1.00 0.45 H new ATOM 0 HD12 LEU A 12 1.736 9.483 -0.458 1.00 0.45 H new ATOM 0 HD13 LEU A 12 1.189 9.216 1.214 1.00 0.45 H new ATOM 0 HD21 LEU A 12 3.801 10.061 2.577 1.00 0.55 H new ATOM 0 HD22 LEU A 12 2.837 8.624 2.991 1.00 0.55 H new ATOM 0 HD23 LEU A 12 4.562 8.453 2.586 1.00 0.55 H new ATOM 219 N GLU A 13 4.657 6.246 2.576 1.00 0.25 N ATOM 220 CA GLU A 13 5.454 6.012 3.807 1.00 0.28 C ATOM 221 C GLU A 13 5.592 4.511 4.046 1.00 0.26 C ATOM 222 O GLU A 13 4.812 3.722 3.553 1.00 0.25 O ATOM 223 CB GLU A 13 4.725 6.649 4.989 1.00 0.33 C ATOM 224 CG GLU A 13 3.611 5.719 5.484 1.00 0.52 C ATOM 225 CD GLU A 13 2.629 6.511 6.348 1.00 0.68 C ATOM 226 OE1 GLU A 13 2.939 6.740 7.504 1.00 1.33 O ATOM 227 OE2 GLU A 13 1.581 6.875 5.836 1.00 1.29 O ATOM 0 H GLU A 13 3.646 6.252 2.710 1.00 0.25 H new ATOM 0 HA GLU A 13 6.446 6.451 3.698 1.00 0.28 H new ATOM 0 HB2 GLU A 13 5.430 6.847 5.797 1.00 0.33 H new ATOM 0 HB3 GLU A 13 4.303 7.609 4.691 1.00 0.33 H new ATOM 0 HG2 GLU A 13 3.089 5.276 4.636 1.00 0.52 H new ATOM 0 HG3 GLU A 13 4.038 4.898 6.060 1.00 0.52 H new ATOM 234 N GLU A 14 6.560 4.104 4.822 1.00 0.31 N ATOM 235 CA GLU A 14 6.703 2.656 5.102 1.00 0.36 C ATOM 236 C GLU A 14 5.580 2.261 6.060 1.00 0.31 C ATOM 237 O GLU A 14 5.788 2.077 7.243 1.00 0.30 O ATOM 238 CB GLU A 14 8.069 2.397 5.750 1.00 0.47 C ATOM 239 CG GLU A 14 9.070 1.938 4.686 1.00 1.42 C ATOM 240 CD GLU A 14 8.713 0.526 4.223 1.00 2.33 C ATOM 241 OE1 GLU A 14 7.979 -0.142 4.933 1.00 2.99 O ATOM 242 OE2 GLU A 14 9.179 0.134 3.166 1.00 2.94 O ATOM 0 H GLU A 14 7.250 4.709 5.268 1.00 0.31 H new ATOM 0 HA GLU A 14 6.640 2.070 4.185 1.00 0.36 H new ATOM 0 HB2 GLU A 14 8.430 3.304 6.234 1.00 0.47 H new ATOM 0 HB3 GLU A 14 7.975 1.637 6.526 1.00 0.47 H new ATOM 0 HG2 GLU A 14 9.056 2.624 3.839 1.00 1.42 H new ATOM 0 HG3 GLU A 14 10.081 1.954 5.092 1.00 1.42 H new ATOM 249 N ASP A 15 4.383 2.157 5.553 1.00 0.36 N ATOM 250 CA ASP A 15 3.225 1.808 6.424 1.00 0.46 C ATOM 251 C ASP A 15 2.982 0.298 6.420 1.00 0.57 C ATOM 252 O ASP A 15 3.667 -0.459 7.080 1.00 0.88 O ATOM 253 CB ASP A 15 1.980 2.502 5.875 1.00 0.54 C ATOM 254 CG ASP A 15 0.797 2.249 6.811 1.00 0.81 C ATOM 255 OD1 ASP A 15 1.028 2.083 7.997 1.00 1.16 O ATOM 256 OD2 ASP A 15 -0.323 2.227 6.325 1.00 1.65 O ATOM 0 H ASP A 15 4.156 2.299 4.569 1.00 0.36 H new ATOM 0 HA ASP A 15 3.437 2.130 7.444 1.00 0.46 H new ATOM 0 HB2 ASP A 15 2.160 3.573 5.781 1.00 0.54 H new ATOM 0 HB3 ASP A 15 1.753 2.128 4.877 1.00 0.54 H new ATOM 261 N ASP A 16 1.993 -0.136 5.690 1.00 0.46 N ATOM 262 CA ASP A 16 1.664 -1.579 5.636 1.00 0.60 C ATOM 263 C ASP A 16 2.712 -2.334 4.831 1.00 0.77 C ATOM 264 O ASP A 16 3.510 -1.757 4.119 1.00 0.82 O ATOM 265 CB ASP A 16 0.299 -1.766 4.984 1.00 0.62 C ATOM 266 CG ASP A 16 -0.153 -3.215 5.166 1.00 0.84 C ATOM 267 OD1 ASP A 16 -0.620 -3.540 6.245 1.00 1.29 O ATOM 268 OD2 ASP A 16 -0.019 -3.978 4.224 1.00 1.51 O ATOM 0 H ASP A 16 1.392 0.461 5.121 1.00 0.46 H new ATOM 0 HA ASP A 16 1.647 -1.972 6.653 1.00 0.60 H new ATOM 0 HB2 ASP A 16 -0.427 -1.087 5.432 1.00 0.62 H new ATOM 0 HB3 ASP A 16 0.353 -1.520 3.923 1.00 0.62 H new