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+ -133:sc= -6.57! (180deg=-10.2!) USER MOD Single : A 8 ASN : amide:sc= -3.25! C(o=-3.3!,f=-14!) USER MOD ----------------------------------------------------------------- ATOM 48 N PHE A 4 -7.767 0.391 0.668 1.00 0.22 N ATOM 49 CA PHE A 4 -7.434 1.825 0.452 1.00 0.30 C ATOM 50 C PHE A 4 -6.364 2.234 1.462 1.00 0.28 C ATOM 51 O PHE A 4 -6.253 3.381 1.844 1.00 0.35 O ATOM 52 CB PHE A 4 -8.696 2.667 0.658 1.00 0.34 C ATOM 53 CG PHE A 4 -9.075 2.665 2.120 1.00 0.33 C ATOM 54 CD1 PHE A 4 -9.785 1.585 2.657 1.00 1.38 C ATOM 55 CD2 PHE A 4 -8.719 3.743 2.938 1.00 0.97 C ATOM 56 CE1 PHE A 4 -10.138 1.582 4.012 1.00 1.50 C ATOM 57 CE2 PHE A 4 -9.070 3.740 4.294 1.00 0.91 C ATOM 58 CZ PHE A 4 -9.781 2.660 4.830 1.00 0.57 C ATOM 0 HA PHE A 4 -7.060 1.982 -0.560 1.00 0.30 H new ATOM 0 HB2 PHE A 4 -8.523 3.688 0.318 1.00 0.34 H new ATOM 0 HB3 PHE A 4 -9.514 2.266 0.060 1.00 0.34 H new ATOM 0 HD1 PHE A 4 -10.061 0.753 2.026 1.00 1.38 H new ATOM 0 HD2 PHE A 4 -8.173 4.578 2.524 1.00 0.97 H new ATOM 0 HE1 PHE A 4 -10.686 0.748 4.426 1.00 1.50 H new ATOM 0 HE2 PHE A 4 -8.792 4.571 4.926 1.00 0.91 H new ATOM 0 HZ PHE A 4 -10.054 2.659 5.875 1.00 0.57 H new ATOM 68 N PHE A 5 -5.571 1.290 1.886 1.00 0.25 N ATOM 69 CA PHE A 5 -4.493 1.584 2.861 1.00 0.29 C ATOM 70 C PHE A 5 -3.284 0.784 2.434 1.00 0.32 C ATOM 71 O PHE A 5 -2.157 1.224 2.499 1.00 0.49 O ATOM 72 CB PHE A 5 -4.941 1.157 4.259 1.00 0.30 C ATOM 73 CG PHE A 5 -4.653 -0.307 4.484 1.00 0.35 C ATOM 74 CD1 PHE A 5 -3.380 -0.710 4.888 1.00 0.71 C ATOM 75 CD2 PHE A 5 -5.666 -1.254 4.300 1.00 0.86 C ATOM 76 CE1 PHE A 5 -3.113 -2.068 5.108 1.00 0.75 C ATOM 77 CE2 PHE A 5 -5.401 -2.611 4.522 1.00 0.95 C ATOM 78 CZ PHE A 5 -4.124 -3.018 4.926 1.00 0.60 C ATOM 0 H PHE A 5 -5.628 0.315 1.592 1.00 0.25 H new ATOM 0 HA PHE A 5 -4.260 2.649 2.888 1.00 0.29 H new ATOM 0 HB2 PHE A 5 -4.425 1.755 5.011 1.00 0.30 H new ATOM 0 HB3 PHE A 5 -6.008 1.346 4.379 1.00 0.30 H new ATOM 0 HD1 PHE A 5 -2.601 0.024 5.031 1.00 0.71 H new ATOM 0 HD2 PHE A 5 -6.651 -0.939 3.987 1.00 0.86 H new ATOM 0 HE1 PHE A 5 -2.127 -2.381 5.418 1.00 0.75 H new ATOM 0 HE2 PHE A 5 -6.182 -3.344 4.382 1.00 0.95 H new ATOM 0 HZ PHE A 5 -3.919 -4.065 5.097 1.00 0.60 H new ATOM 88 N LYS A 6 -3.545 -0.391 1.971 1.00 0.26 N ATOM 89 CA LYS A 6 -2.483 -1.279 1.490 1.00 0.28 C ATOM 90 C LYS A 6 -2.098 -0.824 0.081 1.00 0.26 C ATOM 91 O LYS A 6 -1.546 -1.568 -0.702 1.00 0.31 O ATOM 92 CB LYS A 6 -3.072 -2.681 1.455 1.00 0.32 C ATOM 93 CG LYS A 6 -2.007 -3.695 1.035 1.00 0.41 C ATOM 94 CD LYS A 6 -2.497 -5.123 1.312 1.00 0.42 C ATOM 95 CE LYS A 6 -2.743 -5.322 2.815 1.00 1.18 C ATOM 96 NZ LYS A 6 -1.875 -4.397 3.597 1.00 1.84 N ATOM 0 H LYS A 6 -4.485 -0.782 1.906 1.00 0.26 H new ATOM 0 HA LYS A 6 -1.597 -1.260 2.124 1.00 0.28 H new ATOM 0 HB2 LYS A 6 -3.465 -2.942 2.438 1.00 0.32 H new ATOM 0 HB3 LYS A 6 -3.909 -2.713 0.758 1.00 0.32 H new ATOM 0 HG2 LYS A 6 -1.782 -3.579 -0.025 1.00 0.41 H new ATOM 0 HG3 LYS A 6 -1.081 -3.508 1.580 1.00 0.41 H new ATOM 0 HD2 LYS A 6 -3.416 -5.313 0.758 1.00 0.42 H new ATOM 0 HD3 LYS A 6 -1.758 -5.843 0.959 1.00 0.42 H new ATOM 0 HE2 LYS A 6 -3.791 -5.136 3.049 1.00 1.18 H new ATOM 0 HE3 LYS A 6 -2.533 -6.355 3.093 1.00 1.18 H new ATOM 0 HZ1 LYS A 6 -1.412 -4.922 4.366 1.00 1.84 H new ATOM 0 HZ2 LYS A 6 -1.151 -3.989 2.972 1.00 1.84 H new ATOM 0 HZ3 LYS A 6 -2.455 -3.633 3.999 1.00 1.84 H new ATOM 110 N ARG A 7 -2.426 0.400 -0.251 1.00 0.23 N ATOM 111 CA ARG A 7 -2.129 0.915 -1.619 1.00 0.22 C ATOM 112 C ARG A 7 -1.447 2.273 -1.555 1.00 0.17 C ATOM 113 O ARG A 7 -0.360 2.465 -2.053 1.00 0.15 O ATOM 114 CB ARG A 7 -3.445 1.095 -2.372 1.00 0.25 C ATOM 115 CG ARG A 7 -4.373 -0.086 -2.108 1.00 0.75 C ATOM 116 CD ARG A 7 -3.939 -1.243 -2.990 1.00 0.27 C ATOM 117 NE ARG A 7 -4.113 -0.833 -4.406 1.00 0.84 N ATOM 118 CZ ARG A 7 -3.602 -1.550 -5.369 1.00 1.47 C ATOM 119 NH1 ARG A 7 -2.952 -2.646 -5.090 1.00 1.42 N ATOM 120 NH2 ARG A 7 -3.745 -1.173 -6.610 1.00 2.18 N ATOM 0 H ARG A 7 -2.888 1.065 0.370 1.00 0.23 H new ATOM 0 HA ARG A 7 -1.473 0.202 -2.118 1.00 0.22 H new ATOM 0 HB2 ARG A 7 -3.927 2.021 -2.059 1.00 0.25 H new ATOM 0 HB3 ARG A 7 -3.251 1.182 -3.441 1.00 0.25 H new ATOM 0 HG2 ARG A 7 -4.331 -0.374 -1.057 1.00 0.75 H new ATOM 0 HG3 ARG A 7 -5.406 0.188 -2.323 1.00 0.75 H new ATOM 0 HD2 ARG A 7 -2.899 -1.502 -2.794 1.00 0.27 H new ATOM 0 HD3 ARG A 7 -4.534 -2.130 -2.775 1.00 0.27 H new ATOM 0 HE ARG A 7 -4.635 0.015 -4.628 1.00 0.84 H new ATOM 0 HH11 ARG A 7 -2.844 -2.942 -4.120 1.00 1.42 H new ATOM 0 HH12 ARG A 7 -2.552 -3.207 -5.842 1.00 1.42 H new ATOM 0 HH21 ARG A 7 -4.256 -0.318 -6.827 1.00 2.18 H new ATOM 0 HH22 ARG A 7 -3.345 -1.734 -7.363 1.00 2.18 H new ATOM 134 N ASN A 8 -2.124 3.225 -1.004 1.00 0.18 N ATOM 135 CA ASN A 8 -1.595 4.608 -0.952 1.00 0.17 C ATOM 136 C ASN A 8 -0.522 4.788 0.123 1.00 0.15 C ATOM 137 O ASN A 8 0.382 5.585 -0.020 1.00 0.15 O ATOM 138 CB ASN A 8 -2.761 5.532 -0.635 1.00 0.20 C ATOM 139 CG ASN A 8 -3.675 4.861 0.390 1.00 0.21 C ATOM 140 OD1 ASN A 8 -3.289 4.653 1.523 1.00 0.48 O ATOM 141 ND2 ASN A 8 -4.879 4.511 0.036 1.00 0.53 N ATOM 0 H ASN A 8 -3.042 3.104 -0.577 1.00 0.18 H new ATOM 0 HA ASN A 8 -1.132 4.836 -1.912 1.00 0.17 H new ATOM 0 HB2 ASN A 8 -2.392 6.480 -0.244 1.00 0.20 H new ATOM 0 HB3 ASN A 8 -3.319 5.757 -1.544 1.00 0.20 H new ATOM 0 HD21 ASN A 8 -5.499 4.062 0.710 1.00 0.53 H new ATOM 0 HD22 ASN A 8 -5.202 4.686 -0.916 1.00 0.53 H new ATOM 148 N ARG A 9 -0.641 4.104 1.210 1.00 0.16 N ATOM 149 CA ARG A 9 0.339 4.284 2.314 1.00 0.17 C ATOM 150 C ARG A 9 1.682 3.578 2.029 1.00 0.16 C ATOM 151 O ARG A 9 2.720 4.205 2.095 1.00 0.20 O ATOM 152 CB ARG A 9 -0.283 3.736 3.603 1.00 0.22 C ATOM 153 CG ARG A 9 -0.653 4.888 4.540 1.00 0.31 C ATOM 154 CD ARG A 9 -1.925 5.558 4.033 1.00 0.88 C ATOM 155 NE ARG A 9 -3.074 4.629 4.209 1.00 1.07 N ATOM 156 CZ ARG A 9 -4.296 5.080 4.130 1.00 1.73 C ATOM 157 NH1 ARG A 9 -4.511 6.345 3.898 1.00 2.25 N ATOM 158 NH2 ARG A 9 -5.304 4.264 4.283 1.00 2.08 N ATOM 0 H ARG A 9 -1.377 3.421 1.390 1.00 0.16 H new ATOM 0 HA ARG A 9 0.560 5.347 2.412 1.00 0.17 H new ATOM 0 HB2 ARG A 9 -1.171 3.150 3.367 1.00 0.22 H new ATOM 0 HB3 ARG A 9 0.419 3.065 4.098 1.00 0.22 H new ATOM 0 HG2 ARG A 9 -0.803 4.515 5.553 1.00 0.31 H new ATOM 0 HG3 ARG A 9 0.161 5.612 4.585 1.00 0.31 H new ATOM 0 HD2 ARG A 9 -2.104 6.484 4.579 1.00 0.88 H new ATOM 0 HD3 ARG A 9 -1.815 5.824 2.982 1.00 0.88 H new ATOM 0 HE ARG A 9 -2.906 3.640 4.391 1.00 1.07 H new ATOM 0 HH11 ARG A 9 -3.724 6.983 3.778 1.00 2.25 H new ATOM 0 HH12 ARG A 9 -5.466 6.697 3.836 1.00 2.25 H new ATOM 0 HH21 ARG A 9 -5.136 3.274 4.464 1.00 2.08 H new ATOM 0 HH22 ARG A 9 -6.259 4.616 4.221 1.00 2.08 H new ATOM 172 N PRO A 10 1.634 2.304 1.738 1.00 0.16 N ATOM 173 CA PRO A 10 2.843 1.505 1.465 1.00 0.17 C ATOM 174 C PRO A 10 3.833 2.260 0.556 1.00 0.17 C ATOM 175 O PRO A 10 4.976 2.427 0.931 1.00 0.20 O ATOM 176 CB PRO A 10 2.318 0.206 0.828 1.00 0.21 C ATOM 177 CG PRO A 10 0.767 0.257 0.906 1.00 0.24 C ATOM 178 CD PRO A 10 0.382 1.554 1.643 1.00 0.23 C ATOM 0 HA PRO A 10 3.416 1.298 2.369 1.00 0.17 H new ATOM 0 HB2 PRO A 10 2.650 0.122 -0.207 1.00 0.21 H new ATOM 0 HB3 PRO A 10 2.702 -0.666 1.357 1.00 0.21 H new ATOM 0 HG2 PRO A 10 0.332 0.241 -0.093 1.00 0.24 H new ATOM 0 HG3 PRO A 10 0.381 -0.614 1.436 1.00 0.24 H new ATOM 0 HD2 PRO A 10 -0.375 2.113 1.094 1.00 0.23 H new ATOM 0 HD3 PRO A 10 -0.031 1.343 2.630 1.00 0.23 H new ATOM 186 N PRO A 11 3.391 2.720 -0.595 1.00 0.16 N ATOM 187 CA PRO A 11 4.280 3.471 -1.497 1.00 0.21 C ATOM 188 C PRO A 11 4.821 4.675 -0.748 1.00 0.22 C ATOM 189 O PRO A 11 5.972 4.738 -0.364 1.00 0.26 O ATOM 190 CB PRO A 11 3.378 3.929 -2.651 1.00 0.25 C ATOM 191 CG PRO A 11 1.948 3.412 -2.366 1.00 0.20 C ATOM 192 CD PRO A 11 2.011 2.549 -1.095 1.00 0.15 C ATOM 0 HA PRO A 11 5.125 2.883 -1.855 1.00 0.21 H new ATOM 0 HB2 PRO A 11 3.382 5.016 -2.731 1.00 0.25 H new ATOM 0 HB3 PRO A 11 3.744 3.538 -3.600 1.00 0.25 H new ATOM 0 HG2 PRO A 11 1.259 4.246 -2.229 1.00 0.20 H new ATOM 0 HG3 PRO A 11 1.577 2.827 -3.208 1.00 0.20 H new ATOM 0 HD2 PRO A 11 1.279 2.877 -0.357 1.00 0.15 H new ATOM 0 HD3 PRO A 11 1.796 1.503 -1.315 1.00 0.15 H new ATOM 200 N LEU A 12 3.965 5.617 -0.531 1.00 0.21 N ATOM 201 CA LEU A 12 4.340 6.845 0.203 1.00 0.25 C ATOM 202 C LEU A 12 5.212 6.469 1.408 1.00 0.25 C ATOM 203 O LEU A 12 6.420 6.382 1.302 1.00 0.35 O ATOM 204 CB LEU A 12 3.041 7.513 0.658 1.00 0.27 C ATOM 205 CG LEU A 12 3.303 8.966 1.093 1.00 0.36 C ATOM 206 CD1 LEU A 12 2.033 9.793 0.900 1.00 0.45 C ATOM 207 CD2 LEU A 12 3.708 9.007 2.571 1.00 0.55 C ATOM 0 H LEU A 12 2.993 5.588 -0.840 1.00 0.21 H new ATOM 0 HA LEU A 12 4.912 7.529 -0.425 1.00 0.25 H new ATOM 0 HB2 LEU A 12 2.313 7.496 -0.153 1.00 0.27 H new ATOM 0 HB3 LEU A 12 2.608 6.952 1.486 1.00 0.27 H new ATOM 0 HG LEU A 12 4.109 9.377 0.486 1.00 0.36 H new ATOM 0 HD11 LEU A 12 2.219 10.822 1.208 1.00 0.45 H new ATOM 0 HD12 LEU A 12 1.744 9.775 -0.151 1.00 0.45 H new ATOM 0 HD13 LEU A 12 1.230 9.372 1.505 1.00 0.45 H new ATOM 0 HD21 LEU A 12 3.891 10.039 2.870 1.00 0.55 H new ATOM 0 HD22 LEU A 12 2.906 8.590 3.180 1.00 0.55 H new ATOM 0 HD23 LEU A 12 4.615 8.421 2.716 1.00 0.55 H new ATOM 219 N GLU A 13 4.617 6.237 2.546 1.00 0.25 N ATOM 220 CA GLU A 13 5.412 5.859 3.741 1.00 0.28 C ATOM 221 C GLU A 13 5.418 4.340 3.882 1.00 0.26 C ATOM 222 O GLU A 13 4.557 3.658 3.364 1.00 0.25 O ATOM 223 CB GLU A 13 4.765 6.479 4.980 1.00 0.33 C ATOM 224 CG GLU A 13 3.562 5.637 5.425 1.00 0.52 C ATOM 225 CD GLU A 13 2.669 6.468 6.349 1.00 0.68 C ATOM 226 OE1 GLU A 13 3.120 7.509 6.797 1.00 1.29 O ATOM 227 OE2 GLU A 13 1.550 6.048 6.591 1.00 1.33 O ATOM 0 H GLU A 13 3.610 6.294 2.697 1.00 0.25 H new ATOM 0 HA GLU A 13 6.436 6.219 3.636 1.00 0.28 H new ATOM 0 HB2 GLU A 13 5.494 6.541 5.788 1.00 0.33 H new ATOM 0 HB3 GLU A 13 4.445 7.498 4.761 1.00 0.33 H new ATOM 0 HG2 GLU A 13 2.995 5.306 4.555 1.00 0.52 H new ATOM 0 HG3 GLU A 13 3.904 4.741 5.942 1.00 0.52 H new ATOM 234 N GLU A 14 6.362 3.797 4.596 1.00 0.31 N ATOM 235 CA GLU A 14 6.380 2.325 4.773 1.00 0.36 C ATOM 236 C GLU A 14 5.373 1.974 5.869 1.00 0.31 C ATOM 237 O GLU A 14 5.735 1.676 6.989 1.00 0.30 O ATOM 238 CB GLU A 14 7.788 1.885 5.191 1.00 0.47 C ATOM 239 CG GLU A 14 8.579 1.440 3.958 1.00 1.42 C ATOM 240 CD GLU A 14 9.978 0.990 4.385 1.00 2.33 C ATOM 241 OE1 GLU A 14 10.504 1.565 5.324 1.00 2.94 O ATOM 242 OE2 GLU A 14 10.500 0.079 3.765 1.00 2.99 O ATOM 0 H GLU A 14 7.115 4.305 5.060 1.00 0.31 H new ATOM 0 HA GLU A 14 6.116 1.817 3.845 1.00 0.36 H new ATOM 0 HB2 GLU A 14 8.303 2.707 5.688 1.00 0.47 H new ATOM 0 HB3 GLU A 14 7.725 1.067 5.909 1.00 0.47 H new ATOM 0 HG2 GLU A 14 8.060 0.624 3.455 1.00 1.42 H new ATOM 0 HG3 GLU A 14 8.651 2.260 3.244 1.00 1.42 H new ATOM 249 N ASP A 15 4.106 2.024 5.555 1.00 0.36 N ATOM 250 CA ASP A 15 3.072 1.714 6.575 1.00 0.46 C ATOM 251 C ASP A 15 2.727 0.221 6.531 1.00 0.57 C ATOM 252 O ASP A 15 3.188 -0.557 7.341 1.00 0.88 O ATOM 253 CB ASP A 15 1.821 2.549 6.273 1.00 0.54 C ATOM 254 CG ASP A 15 1.271 3.153 7.569 1.00 0.81 C ATOM 255 OD1 ASP A 15 2.052 3.727 8.309 1.00 1.65 O ATOM 256 OD2 ASP A 15 0.079 3.030 7.796 1.00 1.16 O ATOM 0 H ASP A 15 3.745 2.267 4.632 1.00 0.36 H new ATOM 0 HA ASP A 15 3.447 1.955 7.570 1.00 0.46 H new ATOM 0 HB2 ASP A 15 2.065 3.343 5.567 1.00 0.54 H new ATOM 0 HB3 ASP A 15 1.062 1.925 5.802 1.00 0.54 H new ATOM 261 N ASP A 16 1.911 -0.178 5.595 1.00 0.46 N ATOM 262 CA ASP A 16 1.523 -1.609 5.500 1.00 0.60 C ATOM 263 C ASP A 16 2.770 -2.483 5.401 1.00 0.77 C ATOM 264 O ASP A 16 3.854 -2.019 5.107 1.00 0.82 O ATOM 265 CB ASP A 16 0.652 -1.823 4.264 1.00 0.62 C ATOM 266 CG ASP A 16 0.551 -3.320 3.956 1.00 0.84 C ATOM 267 OD1 ASP A 16 0.157 -4.061 4.842 1.00 1.29 O ATOM 268 OD2 ASP A 16 0.870 -3.698 2.840 1.00 1.51 O ATOM 0 H ASP A 16 1.495 0.430 4.890 1.00 0.46 H new ATOM 0 HA ASP A 16 0.963 -1.885 6.393 1.00 0.60 H new ATOM 0 HB2 ASP A 16 -0.342 -1.409 4.432 1.00 0.62 H new ATOM 0 HB3 ASP A 16 1.078 -1.294 3.411 1.00 0.62 H new