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= -1.47! C(o=-1.5!,f=-6.8!) USER MOD ----------------------------------------------------------------- ATOM 48 N PHE A 4 -7.685 0.474 0.542 1.00 0.22 N ATOM 49 CA PHE A 4 -7.397 1.907 0.274 1.00 0.30 C ATOM 50 C PHE A 4 -6.308 2.376 1.239 1.00 0.28 C ATOM 51 O PHE A 4 -6.127 3.555 1.472 1.00 0.35 O ATOM 52 CB PHE A 4 -8.678 2.722 0.490 1.00 0.34 C ATOM 53 CG PHE A 4 -8.915 2.927 1.969 1.00 0.33 C ATOM 54 CD1 PHE A 4 -9.399 1.873 2.753 1.00 1.38 C ATOM 55 CD2 PHE A 4 -8.651 4.171 2.554 1.00 0.97 C ATOM 56 CE1 PHE A 4 -9.618 2.063 4.122 1.00 1.50 C ATOM 57 CE2 PHE A 4 -8.869 4.360 3.924 1.00 0.91 C ATOM 58 CZ PHE A 4 -9.354 3.307 4.709 1.00 0.57 C ATOM 0 HA PHE A 4 -7.056 2.043 -0.752 1.00 0.30 H new ATOM 0 HB2 PHE A 4 -8.594 3.687 -0.011 1.00 0.34 H new ATOM 0 HB3 PHE A 4 -9.528 2.204 0.045 1.00 0.34 H new ATOM 0 HD1 PHE A 4 -9.603 0.913 2.301 1.00 1.38 H new ATOM 0 HD2 PHE A 4 -8.279 4.985 1.949 1.00 0.97 H new ATOM 0 HE1 PHE A 4 -9.991 1.250 4.727 1.00 1.50 H new ATOM 0 HE2 PHE A 4 -8.663 5.319 4.376 1.00 0.91 H new ATOM 0 HZ PHE A 4 -9.524 3.454 5.765 1.00 0.57 H new ATOM 68 N PHE A 5 -5.574 1.449 1.789 1.00 0.25 N ATOM 69 CA PHE A 5 -4.480 1.801 2.729 1.00 0.29 C ATOM 70 C PHE A 5 -3.289 0.957 2.349 1.00 0.32 C ATOM 71 O PHE A 5 -2.155 1.377 2.395 1.00 0.49 O ATOM 72 CB PHE A 5 -4.906 1.480 4.161 1.00 0.30 C ATOM 73 CG PHE A 5 -4.779 0.001 4.434 1.00 0.35 C ATOM 74 CD1 PHE A 5 -3.529 -0.544 4.733 1.00 0.71 C ATOM 75 CD2 PHE A 5 -5.913 -0.819 4.403 1.00 0.86 C ATOM 76 CE1 PHE A 5 -3.407 -1.913 4.998 1.00 0.75 C ATOM 77 CE2 PHE A 5 -5.793 -2.187 4.672 1.00 0.95 C ATOM 78 CZ PHE A 5 -4.540 -2.734 4.971 1.00 0.60 C ATOM 0 H PHE A 5 -5.690 0.449 1.623 1.00 0.25 H new ATOM 0 HA PHE A 5 -4.242 2.863 2.674 1.00 0.29 H new ATOM 0 HB2 PHE A 5 -4.289 2.039 4.864 1.00 0.30 H new ATOM 0 HB3 PHE A 5 -5.937 1.797 4.319 1.00 0.30 H new ATOM 0 HD1 PHE A 5 -2.656 0.091 4.760 1.00 0.71 H new ATOM 0 HD2 PHE A 5 -6.880 -0.396 4.172 1.00 0.86 H new ATOM 0 HE1 PHE A 5 -2.439 -2.336 5.223 1.00 0.75 H new ATOM 0 HE2 PHE A 5 -6.667 -2.821 4.649 1.00 0.95 H new ATOM 0 HZ PHE A 5 -4.447 -3.789 5.181 1.00 0.60 H new ATOM 88 N LYS A 6 -3.573 -0.238 1.955 1.00 0.26 N ATOM 89 CA LYS A 6 -2.531 -1.174 1.532 1.00 0.28 C ATOM 90 C LYS A 6 -2.114 -0.805 0.109 1.00 0.26 C ATOM 91 O LYS A 6 -1.576 -1.607 -0.627 1.00 0.31 O ATOM 92 CB LYS A 6 -3.156 -2.559 1.565 1.00 0.32 C ATOM 93 CG LYS A 6 -2.101 -3.624 1.273 1.00 0.41 C ATOM 94 CD LYS A 6 -2.668 -5.019 1.564 1.00 0.42 C ATOM 95 CE LYS A 6 -3.001 -5.154 3.055 1.00 1.18 C ATOM 96 NZ LYS A 6 -2.737 -6.553 3.496 1.00 1.84 N ATOM 0 H LYS A 6 -4.521 -0.613 1.909 1.00 0.26 H new ATOM 0 HA LYS A 6 -1.651 -1.143 2.174 1.00 0.28 H new ATOM 0 HB2 LYS A 6 -3.604 -2.740 2.542 1.00 0.32 H new ATOM 0 HB3 LYS A 6 -3.958 -2.621 0.830 1.00 0.32 H new ATOM 0 HG2 LYS A 6 -1.787 -3.560 0.231 1.00 0.41 H new ATOM 0 HG3 LYS A 6 -1.216 -3.448 1.884 1.00 0.41 H new ATOM 0 HD2 LYS A 6 -3.564 -5.187 0.967 1.00 0.42 H new ATOM 0 HD3 LYS A 6 -1.945 -5.781 1.275 1.00 0.42 H new ATOM 0 HE2 LYS A 6 -2.399 -4.457 3.638 1.00 1.18 H new ATOM 0 HE3 LYS A 6 -4.046 -4.897 3.231 1.00 1.18 H new ATOM 0 HZ1 LYS A 6 -2.962 -6.647 4.507 1.00 1.84 H new ATOM 0 HZ2 LYS A 6 -3.330 -7.208 2.947 1.00 1.84 H new ATOM 0 HZ3 LYS A 6 -1.734 -6.782 3.342 1.00 1.84 H new ATOM 110 N ARG A 7 -2.400 0.408 -0.292 1.00 0.23 N ATOM 111 CA ARG A 7 -2.069 0.842 -1.678 1.00 0.22 C ATOM 112 C ARG A 7 -1.348 2.181 -1.670 1.00 0.17 C ATOM 113 O ARG A 7 -0.236 2.315 -2.134 1.00 0.15 O ATOM 114 CB ARG A 7 -3.366 1.017 -2.465 1.00 0.25 C ATOM 115 CG ARG A 7 -4.338 -0.114 -2.142 1.00 0.75 C ATOM 116 CD ARG A 7 -3.930 -1.338 -2.942 1.00 0.27 C ATOM 117 NE ARG A 7 -4.089 -1.017 -4.384 1.00 0.84 N ATOM 118 CZ ARG A 7 -3.593 -1.810 -5.294 1.00 1.47 C ATOM 119 NH1 ARG A 7 -2.970 -2.900 -4.940 1.00 1.42 N ATOM 120 NH2 ARG A 7 -3.721 -1.513 -6.558 1.00 2.18 N ATOM 0 H ARG A 7 -2.851 1.118 0.286 1.00 0.23 H new ATOM 0 HA ARG A 7 -1.427 0.086 -2.130 1.00 0.22 H new ATOM 0 HB2 ARG A 7 -3.821 1.977 -2.221 1.00 0.25 H new ATOM 0 HB3 ARG A 7 -3.152 1.028 -3.534 1.00 0.25 H new ATOM 0 HG2 ARG A 7 -4.321 -0.335 -1.075 1.00 0.75 H new ATOM 0 HG3 ARG A 7 -5.358 0.179 -2.391 1.00 0.75 H new ATOM 0 HD2 ARG A 7 -2.897 -1.609 -2.723 1.00 0.27 H new ATOM 0 HD3 ARG A 7 -4.548 -2.194 -2.671 1.00 0.27 H new ATOM 0 HE ARG A 7 -4.588 -0.173 -4.664 1.00 0.84 H new ATOM 0 HH11 ARG A 7 -2.871 -3.133 -3.952 1.00 1.42 H new ATOM 0 HH12 ARG A 7 -2.582 -3.520 -5.651 1.00 1.42 H new ATOM 0 HH21 ARG A 7 -4.209 -0.661 -6.835 1.00 2.18 H new ATOM 0 HH22 ARG A 7 -3.333 -2.133 -7.269 1.00 2.18 H new ATOM 134 N ASN A 8 -2.016 3.181 -1.200 1.00 0.18 N ATOM 135 CA ASN A 8 -1.451 4.551 -1.203 1.00 0.17 C ATOM 136 C ASN A 8 -0.423 4.757 -0.086 1.00 0.15 C ATOM 137 O ASN A 8 0.516 5.514 -0.227 1.00 0.15 O ATOM 138 CB ASN A 8 -2.601 5.521 -0.984 1.00 0.20 C ATOM 139 CG ASN A 8 -3.540 4.957 0.081 1.00 0.21 C ATOM 140 OD1 ASN A 8 -3.194 4.901 1.245 1.00 0.48 O ATOM 141 ND2 ASN A 8 -4.720 4.535 -0.269 1.00 0.53 N ATOM 0 H ASN A 8 -2.953 3.109 -0.803 1.00 0.18 H new ATOM 0 HA ASN A 8 -0.944 4.716 -2.154 1.00 0.17 H new ATOM 0 HB2 ASN A 8 -2.218 6.492 -0.671 1.00 0.20 H new ATOM 0 HB3 ASN A 8 -3.143 5.678 -1.917 1.00 0.20 H new ATOM 0 HD21 ASN A 8 -5.355 4.157 0.434 1.00 0.53 H new ATOM 0 HD22 ASN A 8 -5.010 4.582 -1.246 1.00 0.53 H new ATOM 148 N ARG A 9 -0.621 4.136 1.029 1.00 0.16 N ATOM 149 CA ARG A 9 0.309 4.336 2.177 1.00 0.17 C ATOM 150 C ARG A 9 1.641 3.579 1.984 1.00 0.16 C ATOM 151 O ARG A 9 2.691 4.175 2.095 1.00 0.20 O ATOM 152 CB ARG A 9 -0.399 3.878 3.463 1.00 0.22 C ATOM 153 CG ARG A 9 -0.481 5.034 4.474 1.00 0.31 C ATOM 154 CD ARG A 9 -1.714 4.871 5.360 1.00 0.88 C ATOM 155 NE ARG A 9 -2.918 4.800 4.488 1.00 1.07 N ATOM 156 CZ ARG A 9 -4.083 4.508 4.996 1.00 1.73 C ATOM 157 NH1 ARG A 9 -4.202 4.296 6.277 1.00 2.25 N ATOM 158 NH2 ARG A 9 -5.130 4.427 4.220 1.00 2.08 N ATOM 0 H ARG A 9 -1.391 3.491 1.205 1.00 0.16 H new ATOM 0 HA ARG A 9 0.563 5.394 2.244 1.00 0.17 H new ATOM 0 HB2 ARG A 9 -1.402 3.523 3.226 1.00 0.22 H new ATOM 0 HB3 ARG A 9 0.141 3.040 3.903 1.00 0.22 H new ATOM 0 HG2 ARG A 9 0.418 5.053 5.089 1.00 0.31 H new ATOM 0 HG3 ARG A 9 -0.527 5.986 3.946 1.00 0.31 H new ATOM 0 HD2 ARG A 9 -1.630 3.967 5.963 1.00 0.88 H new ATOM 0 HD3 ARG A 9 -1.797 5.709 6.052 1.00 0.88 H new ATOM 0 HE ARG A 9 -2.831 4.981 3.488 1.00 1.07 H new ATOM 0 HH11 ARG A 9 -3.384 4.359 6.882 1.00 2.25 H new ATOM 0 HH12 ARG A 9 -5.114 4.068 6.674 1.00 2.25 H new ATOM 0 HH21 ARG A 9 -5.036 4.592 3.218 1.00 2.08 H new ATOM 0 HH22 ARG A 9 -6.042 4.199 4.616 1.00 2.08 H new ATOM 172 N PRO A 10 1.574 2.301 1.704 1.00 0.16 N ATOM 173 CA PRO A 10 2.778 1.473 1.506 1.00 0.17 C ATOM 174 C PRO A 10 3.823 2.199 0.641 1.00 0.17 C ATOM 175 O PRO A 10 4.948 2.356 1.072 1.00 0.20 O ATOM 176 CB PRO A 10 2.260 0.178 0.857 1.00 0.21 C ATOM 177 CG PRO A 10 0.708 0.260 0.853 1.00 0.24 C ATOM 178 CD PRO A 10 0.312 1.578 1.549 1.00 0.23 C ATOM 0 HA PRO A 10 3.299 1.262 2.440 1.00 0.17 H new ATOM 0 HB2 PRO A 10 2.643 0.076 -0.158 1.00 0.21 H new ATOM 0 HB3 PRO A 10 2.598 -0.695 1.415 1.00 0.21 H new ATOM 0 HG2 PRO A 10 0.325 0.235 -0.167 1.00 0.24 H new ATOM 0 HG3 PRO A 10 0.278 -0.594 1.376 1.00 0.24 H new ATOM 0 HD2 PRO A 10 -0.400 2.145 0.950 1.00 0.23 H new ATOM 0 HD3 PRO A 10 -0.160 1.392 2.514 1.00 0.23 H new ATOM 186 N PRO A 11 3.445 2.653 -0.535 1.00 0.16 N ATOM 187 CA PRO A 11 4.387 3.383 -1.400 1.00 0.21 C ATOM 188 C PRO A 11 4.863 4.615 -0.651 1.00 0.22 C ATOM 189 O PRO A 11 5.989 4.715 -0.207 1.00 0.26 O ATOM 190 CB PRO A 11 3.559 3.801 -2.623 1.00 0.25 C ATOM 191 CG PRO A 11 2.105 3.328 -2.391 1.00 0.20 C ATOM 192 CD PRO A 11 2.090 2.494 -1.101 1.00 0.15 C ATOM 0 HA PRO A 11 5.257 2.792 -1.685 1.00 0.21 H new ATOM 0 HB2 PRO A 11 3.593 4.882 -2.756 1.00 0.25 H new ATOM 0 HB3 PRO A 11 3.966 3.355 -3.531 1.00 0.25 H new ATOM 0 HG2 PRO A 11 1.434 4.182 -2.303 1.00 0.20 H new ATOM 0 HG3 PRO A 11 1.756 2.734 -3.236 1.00 0.20 H new ATOM 0 HD2 PRO A 11 1.327 2.850 -0.408 1.00 0.15 H new ATOM 0 HD3 PRO A 11 1.868 1.447 -1.309 1.00 0.15 H new ATOM 200 N LEU A 12 3.975 5.542 -0.505 1.00 0.21 N ATOM 201 CA LEU A 12 4.279 6.796 0.219 1.00 0.25 C ATOM 202 C LEU A 12 5.063 6.471 1.498 1.00 0.25 C ATOM 203 O LEU A 12 6.277 6.525 1.518 1.00 0.35 O ATOM 204 CB LEU A 12 2.941 7.459 0.554 1.00 0.27 C ATOM 205 CG LEU A 12 3.130 8.960 0.834 1.00 0.36 C ATOM 206 CD1 LEU A 12 4.130 9.157 1.977 1.00 0.45 C ATOM 207 CD2 LEU A 12 3.640 9.672 -0.427 1.00 0.55 C ATOM 0 H LEU A 12 3.023 5.483 -0.867 1.00 0.21 H new ATOM 0 HA LEU A 12 4.889 7.468 -0.385 1.00 0.25 H new ATOM 0 HB2 LEU A 12 2.246 7.324 -0.274 1.00 0.27 H new ATOM 0 HB3 LEU A 12 2.498 6.975 1.424 1.00 0.27 H new ATOM 0 HG LEU A 12 2.169 9.387 1.120 1.00 0.36 H new ATOM 0 HD11 LEU A 12 4.258 10.222 2.169 1.00 0.45 H new ATOM 0 HD12 LEU A 12 3.755 8.669 2.877 1.00 0.45 H new ATOM 0 HD13 LEU A 12 5.090 8.720 1.700 1.00 0.45 H new ATOM 0 HD21 LEU A 12 3.770 10.734 -0.218 1.00 0.55 H new ATOM 0 HD22 LEU A 12 4.595 9.241 -0.727 1.00 0.55 H new ATOM 0 HD23 LEU A 12 2.917 9.547 -1.233 1.00 0.55 H new ATOM 219 N GLU A 13 4.384 6.134 2.562 1.00 0.25 N ATOM 220 CA GLU A 13 5.088 5.808 3.830 1.00 0.28 C ATOM 221 C GLU A 13 5.153 4.294 4.007 1.00 0.26 C ATOM 222 O GLU A 13 4.315 3.568 3.514 1.00 0.25 O ATOM 223 CB GLU A 13 4.303 6.405 4.995 1.00 0.33 C ATOM 224 CG GLU A 13 2.842 5.927 4.949 1.00 0.52 C ATOM 225 CD GLU A 13 1.920 7.106 4.621 1.00 0.68 C ATOM 226 OE1 GLU A 13 1.718 7.933 5.494 1.00 1.33 O ATOM 227 OE2 GLU A 13 1.434 7.159 3.505 1.00 1.29 O ATOM 0 H GLU A 13 3.367 6.071 2.605 1.00 0.25 H new ATOM 0 HA GLU A 13 6.098 6.216 3.802 1.00 0.28 H new ATOM 0 HB2 GLU A 13 4.760 6.111 5.940 1.00 0.33 H new ATOM 0 HB3 GLU A 13 4.339 7.493 4.948 1.00 0.33 H new ATOM 0 HG2 GLU A 13 2.729 5.145 4.198 1.00 0.52 H new ATOM 0 HG3 GLU A 13 2.562 5.491 5.908 1.00 0.52 H new ATOM 234 N GLU A 14 6.120 3.806 4.728 1.00 0.31 N ATOM 235 CA GLU A 14 6.185 2.340 4.941 1.00 0.36 C ATOM 236 C GLU A 14 5.128 1.982 5.985 1.00 0.31 C ATOM 237 O GLU A 14 5.435 1.708 7.129 1.00 0.30 O ATOM 238 CB GLU A 14 7.579 1.955 5.451 1.00 0.47 C ATOM 239 CG GLU A 14 8.189 3.127 6.227 1.00 1.42 C ATOM 240 CD GLU A 14 9.355 2.623 7.079 1.00 2.33 C ATOM 241 OE1 GLU A 14 10.351 2.214 6.503 1.00 2.99 O ATOM 242 OE2 GLU A 14 9.234 2.655 8.292 1.00 2.94 O ATOM 0 H GLU A 14 6.858 4.351 5.173 1.00 0.31 H new ATOM 0 HA GLU A 14 6.000 1.803 4.011 1.00 0.36 H new ATOM 0 HB2 GLU A 14 7.512 1.077 6.094 1.00 0.47 H new ATOM 0 HB3 GLU A 14 8.222 1.688 4.613 1.00 0.47 H new ATOM 0 HG2 GLU A 14 8.536 3.894 5.535 1.00 1.42 H new ATOM 0 HG3 GLU A 14 7.433 3.589 6.862 1.00 1.42 H new ATOM 249 N ASP A 15 3.881 2.004 5.599 1.00 0.36 N ATOM 250 CA ASP A 15 2.793 1.692 6.560 1.00 0.46 C ATOM 251 C ASP A 15 2.478 0.192 6.529 1.00 0.57 C ATOM 252 O ASP A 15 2.867 -0.554 7.404 1.00 0.88 O ATOM 253 CB ASP A 15 1.547 2.491 6.161 1.00 0.54 C ATOM 254 CG ASP A 15 0.865 3.056 7.410 1.00 0.81 C ATOM 255 OD1 ASP A 15 1.502 3.826 8.111 1.00 1.16 O ATOM 256 OD2 ASP A 15 -0.281 2.710 7.644 1.00 1.65 O ATOM 0 H ASP A 15 3.571 2.226 4.653 1.00 0.36 H new ATOM 0 HA ASP A 15 3.104 1.961 7.570 1.00 0.46 H new ATOM 0 HB2 ASP A 15 1.825 3.303 5.490 1.00 0.54 H new ATOM 0 HB3 ASP A 15 0.853 1.851 5.616 1.00 0.54 H new ATOM 261 N ASP A 16 1.763 -0.245 5.531 1.00 0.46 N ATOM 262 CA ASP A 16 1.400 -1.681 5.439 1.00 0.60 C ATOM 263 C ASP A 16 2.649 -2.531 5.251 1.00 0.77 C ATOM 264 O ASP A 16 3.708 -2.045 4.901 1.00 0.82 O ATOM 265 CB ASP A 16 0.458 -1.898 4.260 1.00 0.62 C ATOM 266 CG ASP A 16 0.223 -3.396 4.059 1.00 0.84 C ATOM 267 OD1 ASP A 16 -0.460 -3.986 4.881 1.00 1.29 O ATOM 268 OD2 ASP A 16 0.732 -3.931 3.087 1.00 1.51 O ATOM 0 H ASP A 16 1.413 0.338 4.770 1.00 0.46 H new ATOM 0 HA ASP A 16 0.905 -1.977 6.364 1.00 0.60 H new ATOM 0 HB2 ASP A 16 -0.490 -1.392 4.441 1.00 0.62 H new ATOM 0 HB3 ASP A 16 0.884 -1.462 3.356 1.00 0.62 H new