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= -1.66! C(o=-1.7!,f=-6.9!) USER MOD ----------------------------------------------------------------- ATOM 48 N PHE A 4 -7.758 0.275 0.640 1.00 0.22 N ATOM 49 CA PHE A 4 -7.427 1.699 0.364 1.00 0.30 C ATOM 50 C PHE A 4 -6.383 2.167 1.374 1.00 0.28 C ATOM 51 O PHE A 4 -6.323 3.326 1.736 1.00 0.35 O ATOM 52 CB PHE A 4 -8.697 2.540 0.502 1.00 0.34 C ATOM 53 CG PHE A 4 -9.109 2.604 1.956 1.00 0.33 C ATOM 54 CD1 PHE A 4 -9.611 1.463 2.592 1.00 1.38 C ATOM 55 CD2 PHE A 4 -8.988 3.805 2.667 1.00 0.97 C ATOM 56 CE1 PHE A 4 -9.993 1.523 3.938 1.00 1.50 C ATOM 57 CE2 PHE A 4 -9.369 3.864 4.013 1.00 0.91 C ATOM 58 CZ PHE A 4 -9.871 2.722 4.648 1.00 0.57 C ATOM 0 HA PHE A 4 -7.030 1.807 -0.645 1.00 0.30 H new ATOM 0 HB2 PHE A 4 -8.523 3.545 0.119 1.00 0.34 H new ATOM 0 HB3 PHE A 4 -9.499 2.106 -0.095 1.00 0.34 H new ATOM 0 HD1 PHE A 4 -9.704 0.536 2.045 1.00 1.38 H new ATOM 0 HD2 PHE A 4 -8.601 4.686 2.177 1.00 0.97 H new ATOM 0 HE1 PHE A 4 -10.382 0.643 4.428 1.00 1.50 H new ATOM 0 HE2 PHE A 4 -9.276 4.790 4.561 1.00 0.91 H new ATOM 0 HZ PHE A 4 -10.164 2.767 5.686 1.00 0.57 H new ATOM 68 N PHE A 5 -5.556 1.267 1.828 1.00 0.25 N ATOM 69 CA PHE A 5 -4.505 1.633 2.809 1.00 0.29 C ATOM 70 C PHE A 5 -3.254 0.870 2.437 1.00 0.32 C ATOM 71 O PHE A 5 -2.151 1.369 2.483 1.00 0.49 O ATOM 72 CB PHE A 5 -4.964 1.237 4.212 1.00 0.30 C ATOM 73 CG PHE A 5 -4.643 -0.210 4.492 1.00 0.35 C ATOM 74 CD1 PHE A 5 -3.349 -0.580 4.867 1.00 0.71 C ATOM 75 CD2 PHE A 5 -5.646 -1.181 4.390 1.00 0.86 C ATOM 76 CE1 PHE A 5 -3.055 -1.921 5.141 1.00 0.75 C ATOM 77 CE2 PHE A 5 -5.356 -2.521 4.666 1.00 0.95 C ATOM 78 CZ PHE A 5 -4.060 -2.892 5.042 1.00 0.60 C ATOM 0 H PHE A 5 -5.566 0.284 1.556 1.00 0.25 H new ATOM 0 HA PHE A 5 -4.313 2.706 2.798 1.00 0.29 H new ATOM 0 HB2 PHE A 5 -4.477 1.872 4.952 1.00 0.30 H new ATOM 0 HB3 PHE A 5 -6.037 1.401 4.308 1.00 0.30 H new ATOM 0 HD1 PHE A 5 -2.575 0.169 4.946 1.00 0.71 H new ATOM 0 HD2 PHE A 5 -6.646 -0.895 4.098 1.00 0.86 H new ATOM 0 HE1 PHE A 5 -2.054 -2.207 5.429 1.00 0.75 H new ATOM 0 HE2 PHE A 5 -6.131 -3.269 4.589 1.00 0.95 H new ATOM 0 HZ PHE A 5 -3.835 -3.926 5.256 1.00 0.60 H new ATOM 88 N LYS A 6 -3.447 -0.344 2.048 1.00 0.26 N ATOM 89 CA LYS A 6 -2.329 -1.195 1.636 1.00 0.28 C ATOM 90 C LYS A 6 -1.948 -0.815 0.209 1.00 0.26 C ATOM 91 O LYS A 6 -1.370 -1.589 -0.528 1.00 0.31 O ATOM 92 CB LYS A 6 -2.822 -2.630 1.689 1.00 0.32 C ATOM 93 CG LYS A 6 -1.761 -3.579 1.116 1.00 0.41 C ATOM 94 CD LYS A 6 -1.801 -4.914 1.865 1.00 0.42 C ATOM 95 CE LYS A 6 -3.188 -5.544 1.716 1.00 1.18 C ATOM 96 NZ LYS A 6 -3.118 -6.988 2.079 1.00 1.84 N ATOM 0 H LYS A 6 -4.362 -0.791 1.999 1.00 0.26 H new ATOM 0 HA LYS A 6 -1.458 -1.076 2.280 1.00 0.28 H new ATOM 0 HB2 LYS A 6 -3.049 -2.906 2.719 1.00 0.32 H new ATOM 0 HB3 LYS A 6 -3.748 -2.725 1.122 1.00 0.32 H new ATOM 0 HG2 LYS A 6 -1.941 -3.742 0.053 1.00 0.41 H new ATOM 0 HG3 LYS A 6 -0.772 -3.130 1.206 1.00 0.41 H new ATOM 0 HD2 LYS A 6 -1.040 -5.587 1.470 1.00 0.42 H new ATOM 0 HD3 LYS A 6 -1.572 -4.758 2.919 1.00 0.42 H new ATOM 0 HE2 LYS A 6 -3.904 -5.031 2.358 1.00 1.18 H new ATOM 0 HE3 LYS A 6 -3.542 -5.432 0.691 1.00 1.18 H new ATOM 0 HZ1 LYS A 6 -4.060 -7.417 1.978 1.00 1.84 H new ATOM 0 HZ2 LYS A 6 -2.447 -7.472 1.449 1.00 1.84 H new ATOM 0 HZ3 LYS A 6 -2.798 -7.083 3.064 1.00 1.84 H new ATOM 110 N ARG A 7 -2.305 0.380 -0.191 1.00 0.23 N ATOM 111 CA ARG A 7 -2.017 0.833 -1.581 1.00 0.22 C ATOM 112 C ARG A 7 -1.355 2.204 -1.574 1.00 0.17 C ATOM 113 O ARG A 7 -0.273 2.393 -2.084 1.00 0.15 O ATOM 114 CB ARG A 7 -3.333 0.963 -2.341 1.00 0.25 C ATOM 115 CG ARG A 7 -4.238 -0.229 -2.041 1.00 0.75 C ATOM 116 CD ARG A 7 -3.781 -1.406 -2.885 1.00 0.27 C ATOM 117 NE ARG A 7 -3.942 -1.038 -4.316 1.00 0.84 N ATOM 118 CZ ARG A 7 -3.410 -1.779 -5.250 1.00 1.47 C ATOM 119 NH1 ARG A 7 -2.751 -2.859 -4.930 1.00 1.42 N ATOM 120 NH2 ARG A 7 -3.539 -1.441 -6.503 1.00 2.18 N ATOM 0 H ARG A 7 -2.787 1.064 0.392 1.00 0.23 H new ATOM 0 HA ARG A 7 -1.354 0.106 -2.050 1.00 0.22 H new ATOM 0 HB2 ARG A 7 -3.834 1.889 -2.058 1.00 0.25 H new ATOM 0 HB3 ARG A 7 -3.138 1.020 -3.412 1.00 0.25 H new ATOM 0 HG2 ARG A 7 -4.192 -0.482 -0.982 1.00 0.75 H new ATOM 0 HG3 ARG A 7 -5.276 0.018 -2.265 1.00 0.75 H new ATOM 0 HD2 ARG A 7 -2.740 -1.648 -2.669 1.00 0.27 H new ATOM 0 HD3 ARG A 7 -4.370 -2.293 -2.652 1.00 0.27 H new ATOM 0 HE ARG A 7 -4.470 -0.203 -4.569 1.00 0.84 H new ATOM 0 HH11 ARG A 7 -2.652 -3.124 -3.950 1.00 1.42 H new ATOM 0 HH12 ARG A 7 -2.335 -3.438 -5.660 1.00 1.42 H new ATOM 0 HH21 ARG A 7 -4.055 -0.598 -6.753 1.00 2.18 H new ATOM 0 HH22 ARG A 7 -3.123 -2.020 -7.233 1.00 2.18 H new ATOM 134 N ASN A 8 -2.044 3.165 -1.055 1.00 0.18 N ATOM 135 CA ASN A 8 -1.535 4.558 -1.056 1.00 0.17 C ATOM 136 C ASN A 8 -0.463 4.792 0.012 1.00 0.15 C ATOM 137 O ASN A 8 0.455 5.564 -0.178 1.00 0.15 O ATOM 138 CB ASN A 8 -2.709 5.480 -0.761 1.00 0.20 C ATOM 139 CG ASN A 8 -3.532 4.894 0.384 1.00 0.21 C ATOM 140 OD1 ASN A 8 -3.079 4.840 1.510 1.00 0.48 O ATOM 141 ND2 ASN A 8 -4.731 4.449 0.145 1.00 0.53 N ATOM 0 H ASN A 8 -2.959 3.046 -0.620 1.00 0.18 H new ATOM 0 HA ASN A 8 -1.083 4.755 -2.028 1.00 0.17 H new ATOM 0 HB2 ASN A 8 -2.349 6.474 -0.494 1.00 0.20 H new ATOM 0 HB3 ASN A 8 -3.330 5.594 -1.650 1.00 0.20 H new ATOM 0 HD21 ASN A 8 -5.289 4.055 0.902 1.00 0.53 H new ATOM 0 HD22 ASN A 8 -5.113 4.494 -0.800 1.00 0.53 H new ATOM 148 N ARG A 9 -0.604 4.183 1.144 1.00 0.16 N ATOM 149 CA ARG A 9 0.369 4.419 2.246 1.00 0.17 C ATOM 150 C ARG A 9 1.716 3.704 1.998 1.00 0.16 C ATOM 151 O ARG A 9 2.752 4.335 2.050 1.00 0.20 O ATOM 152 CB ARG A 9 -0.265 3.934 3.554 1.00 0.22 C ATOM 153 CG ARG A 9 -0.924 5.109 4.285 1.00 0.31 C ATOM 154 CD ARG A 9 -1.237 4.715 5.729 1.00 0.88 C ATOM 155 NE ARG A 9 -1.990 3.432 5.753 1.00 1.07 N ATOM 156 CZ ARG A 9 -2.095 2.759 6.867 1.00 1.73 C ATOM 157 NH1 ARG A 9 -1.521 3.203 7.951 1.00 2.25 N ATOM 158 NH2 ARG A 9 -2.771 1.645 6.897 1.00 2.08 N ATOM 0 H ARG A 9 -1.354 3.527 1.361 1.00 0.16 H new ATOM 0 HA ARG A 9 0.591 5.485 2.299 1.00 0.17 H new ATOM 0 HB2 ARG A 9 -1.007 3.163 3.344 1.00 0.22 H new ATOM 0 HB3 ARG A 9 0.495 3.480 4.190 1.00 0.22 H new ATOM 0 HG2 ARG A 9 -0.262 5.975 4.271 1.00 0.31 H new ATOM 0 HG3 ARG A 9 -1.840 5.400 3.772 1.00 0.31 H new ATOM 0 HD2 ARG A 9 -0.312 4.614 6.296 1.00 0.88 H new ATOM 0 HD3 ARG A 9 -1.822 5.499 6.210 1.00 0.88 H new ATOM 0 HE ARG A 9 -2.424 3.079 4.900 1.00 1.07 H new ATOM 0 HH11 ARG A 9 -0.991 4.074 7.927 1.00 2.25 H new ATOM 0 HH12 ARG A 9 -1.602 2.679 8.822 1.00 2.25 H new ATOM 0 HH21 ARG A 9 -3.219 1.297 6.049 1.00 2.08 H new ATOM 0 HH22 ARG A 9 -2.852 1.121 7.768 1.00 2.08 H new ATOM 172 N PRO A 10 1.674 2.421 1.741 1.00 0.16 N ATOM 173 CA PRO A 10 2.888 1.624 1.491 1.00 0.17 C ATOM 174 C PRO A 10 3.881 2.379 0.586 1.00 0.17 C ATOM 175 O PRO A 10 5.015 2.569 0.976 1.00 0.20 O ATOM 176 CB PRO A 10 2.373 0.322 0.853 1.00 0.21 C ATOM 177 CG PRO A 10 0.820 0.378 0.900 1.00 0.24 C ATOM 178 CD PRO A 10 0.431 1.658 1.667 1.00 0.23 C ATOM 0 HA PRO A 10 3.451 1.422 2.402 1.00 0.17 H new ATOM 0 HB2 PRO A 10 2.725 0.230 -0.175 1.00 0.21 H new ATOM 0 HB3 PRO A 10 2.744 -0.547 1.396 1.00 0.21 H new ATOM 0 HG2 PRO A 10 0.405 0.393 -0.108 1.00 0.24 H new ATOM 0 HG3 PRO A 10 0.418 -0.505 1.397 1.00 0.24 H new ATOM 0 HD2 PRO A 10 -0.348 2.214 1.145 1.00 0.23 H new ATOM 0 HD3 PRO A 10 0.046 1.426 2.660 1.00 0.23 H new ATOM 186 N PRO A 11 3.448 2.818 -0.578 1.00 0.16 N ATOM 187 CA PRO A 11 4.336 3.573 -1.476 1.00 0.21 C ATOM 188 C PRO A 11 4.865 4.779 -0.720 1.00 0.22 C ATOM 189 O PRO A 11 6.017 4.855 -0.342 1.00 0.26 O ATOM 190 CB PRO A 11 3.436 4.027 -2.633 1.00 0.25 C ATOM 191 CG PRO A 11 2.011 3.494 -2.358 1.00 0.20 C ATOM 192 CD PRO A 11 2.078 2.620 -1.094 1.00 0.15 C ATOM 0 HA PRO A 11 5.185 2.991 -1.833 1.00 0.21 H new ATOM 0 HB2 PRO A 11 3.430 5.114 -2.708 1.00 0.25 H new ATOM 0 HB3 PRO A 11 3.811 3.644 -3.582 1.00 0.25 H new ATOM 0 HG2 PRO A 11 1.314 4.320 -2.216 1.00 0.20 H new ATOM 0 HG3 PRO A 11 1.649 2.913 -3.206 1.00 0.20 H new ATOM 0 HD2 PRO A 11 1.330 2.924 -0.361 1.00 0.15 H new ATOM 0 HD3 PRO A 11 1.889 1.572 -1.326 1.00 0.15 H new ATOM 200 N LEU A 12 3.996 5.705 -0.488 1.00 0.21 N ATOM 201 CA LEU A 12 4.358 6.930 0.260 1.00 0.25 C ATOM 202 C LEU A 12 5.236 6.545 1.458 1.00 0.25 C ATOM 203 O LEU A 12 6.447 6.523 1.364 1.00 0.35 O ATOM 204 CB LEU A 12 3.051 7.580 0.722 1.00 0.27 C ATOM 205 CG LEU A 12 3.257 9.078 0.989 1.00 0.36 C ATOM 206 CD1 LEU A 12 4.442 9.283 1.935 1.00 0.45 C ATOM 207 CD2 LEU A 12 3.524 9.818 -0.332 1.00 0.55 C ATOM 0 H LEU A 12 3.023 5.666 -0.792 1.00 0.21 H new ATOM 0 HA LEU A 12 4.921 7.630 -0.358 1.00 0.25 H new ATOM 0 HB2 LEU A 12 2.282 7.443 -0.038 1.00 0.27 H new ATOM 0 HB3 LEU A 12 2.695 7.089 1.628 1.00 0.27 H new ATOM 0 HG LEU A 12 2.354 9.478 1.449 1.00 0.36 H new ATOM 0 HD11 LEU A 12 4.581 10.348 2.119 1.00 0.45 H new ATOM 0 HD12 LEU A 12 4.246 8.774 2.879 1.00 0.45 H new ATOM 0 HD13 LEU A 12 5.344 8.872 1.482 1.00 0.45 H new ATOM 0 HD21 LEU A 12 3.669 10.880 -0.132 1.00 0.55 H new ATOM 0 HD22 LEU A 12 4.420 9.412 -0.802 1.00 0.55 H new ATOM 0 HD23 LEU A 12 2.673 9.688 -1.000 1.00 0.55 H new ATOM 219 N GLU A 13 4.641 6.231 2.577 1.00 0.25 N ATOM 220 CA GLU A 13 5.438 5.838 3.767 1.00 0.28 C ATOM 221 C GLU A 13 5.430 4.317 3.895 1.00 0.26 C ATOM 222 O GLU A 13 4.566 3.649 3.364 1.00 0.25 O ATOM 223 CB GLU A 13 4.805 6.456 5.014 1.00 0.33 C ATOM 224 CG GLU A 13 3.630 5.594 5.491 1.00 0.52 C ATOM 225 CD GLU A 13 2.737 6.417 6.423 1.00 0.68 C ATOM 226 OE1 GLU A 13 3.028 6.455 7.607 1.00 1.29 O ATOM 227 OE2 GLU A 13 1.778 6.992 5.936 1.00 1.33 O ATOM 0 H GLU A 13 3.630 6.231 2.715 1.00 0.25 H new ATOM 0 HA GLU A 13 6.464 6.190 3.662 1.00 0.28 H new ATOM 0 HB2 GLU A 13 5.550 6.540 5.806 1.00 0.33 H new ATOM 0 HB3 GLU A 13 4.459 7.466 4.793 1.00 0.33 H new ATOM 0 HG2 GLU A 13 3.054 5.241 4.636 1.00 0.52 H new ATOM 0 HG3 GLU A 13 4.001 4.711 6.012 1.00 0.52 H new ATOM 234 N GLU A 14 6.365 3.761 4.610 1.00 0.31 N ATOM 235 CA GLU A 14 6.371 2.288 4.777 1.00 0.36 C ATOM 236 C GLU A 14 5.362 1.935 5.871 1.00 0.31 C ATOM 237 O GLU A 14 5.723 1.633 6.991 1.00 0.30 O ATOM 238 CB GLU A 14 7.776 1.832 5.190 1.00 0.47 C ATOM 239 CG GLU A 14 8.562 1.388 3.953 1.00 1.42 C ATOM 240 CD GLU A 14 7.987 0.070 3.430 1.00 2.33 C ATOM 241 OE1 GLU A 14 8.231 -0.950 4.054 1.00 2.99 O ATOM 242 OE2 GLU A 14 7.313 0.103 2.412 1.00 2.94 O ATOM 0 H GLU A 14 7.119 4.260 5.082 1.00 0.31 H new ATOM 0 HA GLU A 14 6.101 1.791 3.845 1.00 0.36 H new ATOM 0 HB2 GLU A 14 8.299 2.646 5.692 1.00 0.47 H new ATOM 0 HB3 GLU A 14 7.707 1.010 5.902 1.00 0.47 H new ATOM 0 HG2 GLU A 14 8.507 2.154 3.179 1.00 1.42 H new ATOM 0 HG3 GLU A 14 9.616 1.264 4.204 1.00 1.42 H new ATOM 249 N ASP A 15 4.095 1.993 5.557 1.00 0.36 N ATOM 250 CA ASP A 15 3.058 1.686 6.576 1.00 0.46 C ATOM 251 C ASP A 15 2.669 0.206 6.500 1.00 0.57 C ATOM 252 O ASP A 15 3.082 -0.600 7.311 1.00 0.88 O ATOM 253 CB ASP A 15 1.828 2.560 6.304 1.00 0.54 C ATOM 254 CG ASP A 15 1.236 3.049 7.628 1.00 0.81 C ATOM 255 OD1 ASP A 15 0.672 2.234 8.339 1.00 1.16 O ATOM 256 OD2 ASP A 15 1.356 4.232 7.907 1.00 1.65 O ATOM 0 H ASP A 15 3.736 2.241 4.635 1.00 0.36 H new ATOM 0 HA ASP A 15 3.449 1.893 7.572 1.00 0.46 H new ATOM 0 HB2 ASP A 15 2.106 3.412 5.683 1.00 0.54 H new ATOM 0 HB3 ASP A 15 1.082 1.991 5.750 1.00 0.54 H new ATOM 261 N ASP A 16 1.864 -0.150 5.539 1.00 0.46 N ATOM 262 CA ASP A 16 1.427 -1.563 5.409 1.00 0.60 C ATOM 263 C ASP A 16 2.636 -2.482 5.287 1.00 0.77 C ATOM 264 O ASP A 16 3.741 -2.054 5.015 1.00 0.82 O ATOM 265 CB ASP A 16 0.553 -1.713 4.168 1.00 0.62 C ATOM 266 CG ASP A 16 0.245 -3.194 3.933 1.00 0.84 C ATOM 267 OD1 ASP A 16 -0.453 -3.772 4.750 1.00 1.51 O ATOM 268 OD2 ASP A 16 0.715 -3.725 2.940 1.00 1.29 O ATOM 0 H ASP A 16 1.488 0.484 4.834 1.00 0.46 H new ATOM 0 HA ASP A 16 0.859 -1.839 6.298 1.00 0.60 H new ATOM 0 HB2 ASP A 16 -0.374 -1.154 4.294 1.00 0.62 H new ATOM 0 HB3 ASP A 16 1.062 -1.295 3.300 1.00 0.62 H new