USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=1 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+ -150:sc= -7.12! (180deg=-7.73!) USER MOD Single : A 8 ASN : amide:sc= -1.54! C(o=-1.5!,f=-6.4!) USER MOD ----------------------------------------------------------------- ATOM 48 N PHE A 4 -7.719 0.452 0.536 1.00 0.22 N ATOM 49 CA PHE A 4 -7.432 1.888 0.280 1.00 0.30 C ATOM 50 C PHE A 4 -6.345 2.349 1.251 1.00 0.28 C ATOM 51 O PHE A 4 -6.163 3.526 1.492 1.00 0.35 O ATOM 52 CB PHE A 4 -8.713 2.700 0.498 1.00 0.34 C ATOM 53 CG PHE A 4 -8.964 2.880 1.978 1.00 0.33 C ATOM 54 CD1 PHE A 4 -9.535 1.841 2.721 1.00 0.97 C ATOM 55 CD2 PHE A 4 -8.622 4.084 2.604 1.00 1.38 C ATOM 56 CE1 PHE A 4 -9.768 2.006 4.092 1.00 0.91 C ATOM 57 CE2 PHE A 4 -8.852 4.249 3.976 1.00 1.50 C ATOM 58 CZ PHE A 4 -9.426 3.211 4.719 1.00 0.57 C ATOM 0 HA PHE A 4 -7.089 2.033 -0.744 1.00 0.30 H new ATOM 0 HB2 PHE A 4 -8.624 3.673 0.015 1.00 0.34 H new ATOM 0 HB3 PHE A 4 -9.559 2.191 0.036 1.00 0.34 H new ATOM 0 HD1 PHE A 4 -9.796 0.911 2.237 1.00 0.97 H new ATOM 0 HD2 PHE A 4 -8.181 4.885 2.030 1.00 1.38 H new ATOM 0 HE1 PHE A 4 -10.211 1.205 4.665 1.00 0.91 H new ATOM 0 HE2 PHE A 4 -8.586 5.177 4.460 1.00 1.50 H new ATOM 0 HZ PHE A 4 -9.605 3.339 5.776 1.00 0.57 H new ATOM 68 N PHE A 5 -5.615 1.417 1.797 1.00 0.25 N ATOM 69 CA PHE A 5 -4.523 1.758 2.743 1.00 0.29 C ATOM 70 C PHE A 5 -3.332 0.918 2.357 1.00 0.32 C ATOM 71 O PHE A 5 -2.198 1.334 2.408 1.00 0.49 O ATOM 72 CB PHE A 5 -4.953 1.423 4.171 1.00 0.30 C ATOM 73 CG PHE A 5 -4.832 -0.061 4.422 1.00 0.35 C ATOM 74 CD1 PHE A 5 -3.585 -0.610 4.727 1.00 0.71 C ATOM 75 CD2 PHE A 5 -5.965 -0.877 4.365 1.00 0.86 C ATOM 76 CE1 PHE A 5 -3.466 -1.983 4.973 1.00 0.75 C ATOM 77 CE2 PHE A 5 -5.849 -2.251 4.613 1.00 0.95 C ATOM 78 CZ PHE A 5 -4.599 -2.804 4.917 1.00 0.60 C ATOM 0 H PHE A 5 -5.733 0.419 1.623 1.00 0.25 H new ATOM 0 HA PHE A 5 -4.283 2.820 2.700 1.00 0.29 H new ATOM 0 HB2 PHE A 5 -4.334 1.970 4.882 1.00 0.30 H new ATOM 0 HB3 PHE A 5 -5.982 1.743 4.332 1.00 0.30 H new ATOM 0 HD1 PHE A 5 -2.712 0.025 4.773 1.00 0.71 H new ATOM 0 HD2 PHE A 5 -6.928 -0.449 4.130 1.00 0.86 H new ATOM 0 HE1 PHE A 5 -2.501 -2.409 5.206 1.00 0.75 H new ATOM 0 HE2 PHE A 5 -6.723 -2.883 4.570 1.00 0.95 H new ATOM 0 HZ PHE A 5 -4.509 -3.863 5.108 1.00 0.60 H new ATOM 88 N LYS A 6 -3.620 -0.272 1.950 1.00 0.26 N ATOM 89 CA LYS A 6 -2.581 -1.210 1.520 1.00 0.28 C ATOM 90 C LYS A 6 -2.163 -0.829 0.100 1.00 0.26 C ATOM 91 O LYS A 6 -1.634 -1.626 -0.646 1.00 0.31 O ATOM 92 CB LYS A 6 -3.214 -2.590 1.538 1.00 0.32 C ATOM 93 CG LYS A 6 -2.155 -3.663 1.284 1.00 0.41 C ATOM 94 CD LYS A 6 -2.757 -5.057 1.495 1.00 0.42 C ATOM 95 CE LYS A 6 -3.226 -5.220 2.946 1.00 1.18 C ATOM 96 NZ LYS A 6 -2.378 -4.388 3.846 1.00 1.84 N ATOM 0 H LYS A 6 -4.569 -0.642 1.898 1.00 0.26 H new ATOM 0 HA LYS A 6 -1.701 -1.190 2.163 1.00 0.28 H new ATOM 0 HB2 LYS A 6 -3.695 -2.765 2.501 1.00 0.32 H new ATOM 0 HB3 LYS A 6 -3.992 -2.650 0.777 1.00 0.32 H new ATOM 0 HG2 LYS A 6 -1.772 -3.574 0.267 1.00 0.41 H new ATOM 0 HG3 LYS A 6 -1.310 -3.518 1.957 1.00 0.41 H new ATOM 0 HD2 LYS A 6 -3.596 -5.205 0.816 1.00 0.42 H new ATOM 0 HD3 LYS A 6 -2.016 -5.820 1.257 1.00 0.42 H new ATOM 0 HE2 LYS A 6 -4.270 -4.921 3.036 1.00 1.18 H new ATOM 0 HE3 LYS A 6 -3.167 -6.268 3.241 1.00 1.18 H new ATOM 0 HZ1 LYS A 6 -2.321 -4.837 4.782 1.00 1.84 H new ATOM 0 HZ2 LYS A 6 -1.423 -4.305 3.444 1.00 1.84 H new ATOM 0 HZ3 LYS A 6 -2.798 -3.441 3.941 1.00 1.84 H new ATOM 110 N ARG A 7 -2.435 0.392 -0.286 1.00 0.23 N ATOM 111 CA ARG A 7 -2.102 0.837 -1.671 1.00 0.22 C ATOM 112 C ARG A 7 -1.381 2.178 -1.650 1.00 0.17 C ATOM 113 O ARG A 7 -0.269 2.313 -2.111 1.00 0.15 O ATOM 114 CB ARG A 7 -3.398 1.018 -2.457 1.00 0.25 C ATOM 115 CG ARG A 7 -4.368 -0.118 -2.146 1.00 0.75 C ATOM 116 CD ARG A 7 -3.955 -1.336 -2.951 1.00 0.27 C ATOM 117 NE ARG A 7 -4.110 -1.005 -4.393 1.00 0.84 N ATOM 118 CZ ARG A 7 -3.609 -1.792 -5.306 1.00 1.47 C ATOM 119 NH1 ARG A 7 -2.985 -2.884 -4.955 1.00 1.42 N ATOM 120 NH2 ARG A 7 -3.731 -1.486 -6.568 1.00 2.18 N ATOM 0 H ARG A 7 -2.875 1.101 0.301 1.00 0.23 H new ATOM 0 HA ARG A 7 -1.460 0.085 -2.129 1.00 0.22 H new ATOM 0 HB2 ARG A 7 -3.854 1.975 -2.204 1.00 0.25 H new ATOM 0 HB3 ARG A 7 -3.183 1.040 -3.525 1.00 0.25 H new ATOM 0 HG2 ARG A 7 -4.355 -0.346 -1.080 1.00 0.75 H new ATOM 0 HG3 ARG A 7 -5.387 0.175 -2.397 1.00 0.75 H new ATOM 0 HD2 ARG A 7 -2.922 -1.607 -2.731 1.00 0.27 H new ATOM 0 HD3 ARG A 7 -4.573 -2.195 -2.688 1.00 0.27 H new ATOM 0 HE ARG A 7 -4.610 -0.160 -4.669 1.00 0.84 H new ATOM 0 HH11 ARG A 7 -2.889 -3.122 -3.968 1.00 1.42 H new ATOM 0 HH12 ARG A 7 -2.593 -3.499 -5.668 1.00 1.42 H new ATOM 0 HH21 ARG A 7 -4.218 -0.632 -6.841 1.00 2.18 H new ATOM 0 HH22 ARG A 7 -3.340 -2.101 -7.282 1.00 2.18 H new ATOM 134 N ASN A 8 -2.052 3.176 -1.178 1.00 0.18 N ATOM 135 CA ASN A 8 -1.486 4.544 -1.172 1.00 0.17 C ATOM 136 C ASN A 8 -0.465 4.749 -0.050 1.00 0.15 C ATOM 137 O ASN A 8 0.472 5.512 -0.183 1.00 0.15 O ATOM 138 CB ASN A 8 -2.638 5.513 -0.956 1.00 0.20 C ATOM 139 CG ASN A 8 -3.570 4.953 0.119 1.00 0.21 C ATOM 140 OD1 ASN A 8 -3.214 4.896 1.279 1.00 0.48 O ATOM 141 ND2 ASN A 8 -4.754 4.534 -0.221 1.00 0.53 N ATOM 0 H ASN A 8 -2.991 3.102 -0.786 1.00 0.18 H new ATOM 0 HA ASN A 8 -0.972 4.710 -2.119 1.00 0.17 H new ATOM 0 HB2 ASN A 8 -2.257 6.488 -0.652 1.00 0.20 H new ATOM 0 HB3 ASN A 8 -3.185 5.661 -1.887 1.00 0.20 H new ATOM 0 HD21 ASN A 8 -5.384 4.157 0.487 1.00 0.53 H new ATOM 0 HD22 ASN A 8 -5.052 4.582 -1.195 1.00 0.53 H new ATOM 148 N ARG A 9 -0.666 4.122 1.061 1.00 0.16 N ATOM 149 CA ARG A 9 0.256 4.323 2.214 1.00 0.17 C ATOM 150 C ARG A 9 1.595 3.572 2.029 1.00 0.16 C ATOM 151 O ARG A 9 2.644 4.165 2.172 1.00 0.20 O ATOM 152 CB ARG A 9 -0.457 3.859 3.494 1.00 0.22 C ATOM 153 CG ARG A 9 -0.534 5.006 4.514 1.00 0.31 C ATOM 154 CD ARG A 9 -1.742 4.811 5.430 1.00 0.88 C ATOM 155 NE ARG A 9 -2.966 4.744 4.587 1.00 1.07 N ATOM 156 CZ ARG A 9 -4.115 4.426 5.118 1.00 1.73 C ATOM 157 NH1 ARG A 9 -4.199 4.189 6.399 1.00 2.25 N ATOM 158 NH2 ARG A 9 -5.181 4.347 4.368 1.00 2.08 N ATOM 0 H ARG A 9 -1.434 3.472 1.230 1.00 0.16 H new ATOM 0 HA ARG A 9 0.505 5.382 2.284 1.00 0.17 H new ATOM 0 HB2 ARG A 9 -1.461 3.512 3.252 1.00 0.22 H new ATOM 0 HB3 ARG A 9 0.077 3.014 3.928 1.00 0.22 H new ATOM 0 HG2 ARG A 9 0.380 5.039 5.106 1.00 0.31 H new ATOM 0 HG3 ARG A 9 -0.612 5.961 3.994 1.00 0.31 H new ATOM 0 HD2 ARG A 9 -1.632 3.896 6.012 1.00 0.88 H new ATOM 0 HD3 ARG A 9 -1.816 5.634 6.141 1.00 0.88 H new ATOM 0 HE ARG A 9 -2.907 4.948 3.589 1.00 1.07 H new ATOM 0 HH11 ARG A 9 -3.367 4.252 6.985 1.00 2.25 H new ATOM 0 HH12 ARG A 9 -5.097 3.941 6.814 1.00 2.25 H new ATOM 0 HH21 ARG A 9 -5.116 4.534 3.367 1.00 2.08 H new ATOM 0 HH22 ARG A 9 -6.079 4.098 4.783 1.00 2.08 H new ATOM 172 N PRO A 10 1.532 2.300 1.725 1.00 0.16 N ATOM 173 CA PRO A 10 2.738 1.472 1.532 1.00 0.17 C ATOM 174 C PRO A 10 3.788 2.189 0.662 1.00 0.17 C ATOM 175 O PRO A 10 4.917 2.333 1.089 1.00 0.20 O ATOM 176 CB PRO A 10 2.223 0.174 0.887 1.00 0.21 C ATOM 177 CG PRO A 10 0.672 0.253 0.877 1.00 0.24 C ATOM 178 CD PRO A 10 0.269 1.583 1.545 1.00 0.23 C ATOM 0 HA PRO A 10 3.255 1.271 2.470 1.00 0.17 H new ATOM 0 HB2 PRO A 10 2.610 0.068 -0.127 1.00 0.21 H new ATOM 0 HB3 PRO A 10 2.561 -0.696 1.450 1.00 0.21 H new ATOM 0 HG2 PRO A 10 0.293 0.207 -0.144 1.00 0.24 H new ATOM 0 HG3 PRO A 10 0.242 -0.592 1.415 1.00 0.24 H new ATOM 0 HD2 PRO A 10 -0.422 2.148 0.920 1.00 0.23 H new ATOM 0 HD3 PRO A 10 -0.230 1.413 2.499 1.00 0.23 H new ATOM 186 N PRO A 11 3.413 2.643 -0.516 1.00 0.16 N ATOM 187 CA PRO A 11 4.360 3.359 -1.386 1.00 0.21 C ATOM 188 C PRO A 11 4.865 4.581 -0.641 1.00 0.22 C ATOM 189 O PRO A 11 5.996 4.658 -0.206 1.00 0.26 O ATOM 190 CB PRO A 11 3.531 3.791 -2.603 1.00 0.25 C ATOM 191 CG PRO A 11 2.074 3.327 -2.370 1.00 0.20 C ATOM 192 CD PRO A 11 2.053 2.501 -1.075 1.00 0.15 C ATOM 0 HA PRO A 11 5.218 2.754 -1.677 1.00 0.21 H new ATOM 0 HB2 PRO A 11 3.572 4.873 -2.729 1.00 0.25 H new ATOM 0 HB3 PRO A 11 3.932 3.349 -3.515 1.00 0.25 H new ATOM 0 HG2 PRO A 11 1.407 4.185 -2.288 1.00 0.20 H new ATOM 0 HG3 PRO A 11 1.723 2.730 -3.211 1.00 0.20 H new ATOM 0 HD2 PRO A 11 1.299 2.872 -0.381 1.00 0.15 H new ATOM 0 HD3 PRO A 11 1.815 1.456 -1.276 1.00 0.15 H new ATOM 200 N LEU A 12 3.997 5.527 -0.490 1.00 0.21 N ATOM 201 CA LEU A 12 4.333 6.774 0.233 1.00 0.25 C ATOM 202 C LEU A 12 5.167 6.439 1.476 1.00 0.25 C ATOM 203 O LEU A 12 6.381 6.432 1.431 1.00 0.35 O ATOM 204 CB LEU A 12 3.011 7.439 0.622 1.00 0.27 C ATOM 205 CG LEU A 12 3.214 8.945 0.827 1.00 0.36 C ATOM 206 CD1 LEU A 12 1.909 9.570 1.320 1.00 0.45 C ATOM 207 CD2 LEU A 12 4.316 9.183 1.863 1.00 0.55 C ATOM 0 H LEU A 12 3.042 5.489 -0.847 1.00 0.21 H new ATOM 0 HA LEU A 12 4.923 7.449 -0.388 1.00 0.25 H new ATOM 0 HB2 LEU A 12 2.267 7.268 -0.156 1.00 0.27 H new ATOM 0 HB3 LEU A 12 2.625 6.989 1.537 1.00 0.27 H new ATOM 0 HG LEU A 12 3.505 9.402 -0.119 1.00 0.36 H new ATOM 0 HD11 LEU A 12 2.051 10.641 1.466 1.00 0.45 H new ATOM 0 HD12 LEU A 12 1.125 9.406 0.581 1.00 0.45 H new ATOM 0 HD13 LEU A 12 1.619 9.110 2.265 1.00 0.45 H new ATOM 0 HD21 LEU A 12 4.456 10.255 2.005 1.00 0.55 H new ATOM 0 HD22 LEU A 12 4.030 8.726 2.810 1.00 0.55 H new ATOM 0 HD23 LEU A 12 5.247 8.738 1.512 1.00 0.55 H new ATOM 219 N GLU A 13 4.534 6.153 2.582 1.00 0.25 N ATOM 220 CA GLU A 13 5.289 5.814 3.815 1.00 0.28 C ATOM 221 C GLU A 13 5.302 4.299 3.998 1.00 0.26 C ATOM 222 O GLU A 13 4.467 3.595 3.471 1.00 0.25 O ATOM 223 CB GLU A 13 4.591 6.458 5.013 1.00 0.33 C ATOM 224 CG GLU A 13 3.347 5.646 5.395 1.00 0.52 C ATOM 225 CD GLU A 13 2.428 6.501 6.270 1.00 0.68 C ATOM 226 OE1 GLU A 13 1.707 7.316 5.719 1.00 1.29 O ATOM 227 OE2 GLU A 13 2.461 6.326 7.476 1.00 1.33 O ATOM 0 H GLU A 13 3.519 6.141 2.681 1.00 0.25 H new ATOM 0 HA GLU A 13 6.312 6.181 3.737 1.00 0.28 H new ATOM 0 HB2 GLU A 13 5.276 6.509 5.859 1.00 0.33 H new ATOM 0 HB3 GLU A 13 4.307 7.482 4.771 1.00 0.33 H new ATOM 0 HG2 GLU A 13 2.818 5.327 4.497 1.00 0.52 H new ATOM 0 HG3 GLU A 13 3.640 4.743 5.930 1.00 0.52 H new ATOM 234 N GLU A 14 6.224 3.785 4.762 1.00 0.31 N ATOM 235 CA GLU A 14 6.245 2.319 4.982 1.00 0.36 C ATOM 236 C GLU A 14 5.165 1.990 6.013 1.00 0.31 C ATOM 237 O GLU A 14 5.448 1.726 7.165 1.00 0.30 O ATOM 238 CB GLU A 14 7.623 1.906 5.511 1.00 0.47 C ATOM 239 CG GLU A 14 8.500 1.421 4.352 1.00 1.42 C ATOM 240 CD GLU A 14 9.953 1.318 4.819 1.00 2.33 C ATOM 241 OE1 GLU A 14 10.605 2.347 4.894 1.00 2.99 O ATOM 242 OE2 GLU A 14 10.389 0.212 5.093 1.00 2.94 O ATOM 0 H GLU A 14 6.956 4.313 5.238 1.00 0.31 H new ATOM 0 HA GLU A 14 6.055 1.781 4.053 1.00 0.36 H new ATOM 0 HB2 GLU A 14 8.099 2.750 6.011 1.00 0.47 H new ATOM 0 HB3 GLU A 14 7.516 1.115 6.253 1.00 0.47 H new ATOM 0 HG2 GLU A 14 8.151 0.451 3.999 1.00 1.42 H new ATOM 0 HG3 GLU A 14 8.425 2.111 3.512 1.00 1.42 H new ATOM 249 N ASP A 15 3.924 2.024 5.608 1.00 0.36 N ATOM 250 CA ASP A 15 2.819 1.737 6.557 1.00 0.46 C ATOM 251 C ASP A 15 2.507 0.238 6.559 1.00 0.57 C ATOM 252 O ASP A 15 2.877 -0.485 7.462 1.00 0.88 O ATOM 253 CB ASP A 15 1.578 2.522 6.113 1.00 0.54 C ATOM 254 CG ASP A 15 0.877 3.127 7.332 1.00 0.81 C ATOM 255 OD1 ASP A 15 0.343 2.366 8.123 1.00 1.65 O ATOM 256 OD2 ASP A 15 0.886 4.341 7.454 1.00 1.16 O ATOM 0 H ASP A 15 3.630 2.240 4.655 1.00 0.36 H new ATOM 0 HA ASP A 15 3.111 2.035 7.564 1.00 0.46 H new ATOM 0 HB2 ASP A 15 1.866 3.312 5.420 1.00 0.54 H new ATOM 0 HB3 ASP A 15 0.893 1.864 5.579 1.00 0.54 H new ATOM 261 N ASP A 16 1.815 -0.227 5.557 1.00 0.46 N ATOM 262 CA ASP A 16 1.459 -1.666 5.494 1.00 0.60 C ATOM 263 C ASP A 16 2.704 -2.509 5.242 1.00 0.77 C ATOM 264 O ASP A 16 3.737 -2.017 4.834 1.00 0.82 O ATOM 265 CB ASP A 16 0.454 -1.897 4.369 1.00 0.62 C ATOM 266 CG ASP A 16 0.250 -3.399 4.161 1.00 0.84 C ATOM 267 OD1 ASP A 16 -0.317 -4.027 5.041 1.00 1.51 O ATOM 268 OD2 ASP A 16 0.668 -3.897 3.128 1.00 1.29 O ATOM 0 H ASP A 16 1.480 0.335 4.775 1.00 0.46 H new ATOM 0 HA ASP A 16 1.018 -1.960 6.446 1.00 0.60 H new ATOM 0 HB2 ASP A 16 -0.496 -1.422 4.613 1.00 0.62 H new ATOM 0 HB3 ASP A 16 0.813 -1.438 3.448 1.00 0.62 H new