USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 105 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 60 ASN : amide:sc= -0.022 X(o=-0.022,f=-0.3) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= 1.04 K(o=1,f=-0.49) USER MOD Single : A 67 GLN : amide:sc= -0.0571 X(o=-0.057,f=-0.15) USER MOD Single : A 68 ASN : amide:sc= 1.25 K(o=1.2,f=-0.076) USER MOD ----------------------------------------------------------------- ATOM 83 N PHE A 58 -15.253 12.773 7.286 1.00 53.35 N ATOM 84 CA PHE A 58 -16.074 13.908 6.926 1.00 62.42 C ATOM 85 C PHE A 58 -15.192 15.087 6.527 1.00 73.12 C ATOM 86 O PHE A 58 -15.417 15.718 5.508 1.00 20.44 O ATOM 87 CB PHE A 58 -16.992 14.275 8.100 1.00 2.43 C ATOM 88 CG PHE A 58 -17.937 15.416 7.845 1.00 43.55 C ATOM 89 CD1 PHE A 58 -19.039 15.251 7.021 1.00 51.43 C ATOM 90 CD2 PHE A 58 -17.729 16.652 8.438 1.00 70.10 C ATOM 91 CE1 PHE A 58 -19.912 16.293 6.793 1.00 3.02 C ATOM 92 CE2 PHE A 58 -18.602 17.696 8.215 1.00 44.13 C ATOM 93 CZ PHE A 58 -19.693 17.517 7.393 1.00 24.33 C ATOM 0 HA PHE A 58 -16.697 13.649 6.070 1.00 62.42 H new ATOM 0 HB2 PHE A 58 -17.576 13.395 8.372 1.00 2.43 H new ATOM 0 HB3 PHE A 58 -16.371 14.524 8.961 1.00 2.43 H new ATOM 0 HD1 PHE A 58 -19.216 14.294 6.552 1.00 51.43 H new ATOM 0 HD2 PHE A 58 -16.874 16.799 9.081 1.00 70.10 H new ATOM 0 HE1 PHE A 58 -20.766 16.152 6.146 1.00 3.02 H new ATOM 0 HE2 PHE A 58 -18.431 18.653 8.684 1.00 44.13 H new ATOM 0 HZ PHE A 58 -20.377 18.334 7.218 1.00 24.33 H new ATOM 103 N ALA A 59 -14.153 15.337 7.302 1.00 62.14 N ATOM 104 CA ALA A 59 -13.248 16.459 7.039 1.00 63.04 C ATOM 105 C ALA A 59 -12.307 16.177 5.862 1.00 75.25 C ATOM 106 O ALA A 59 -11.579 17.058 5.408 1.00 2.54 O ATOM 107 CB ALA A 59 -12.470 16.833 8.289 1.00 32.42 C ATOM 0 H ALA A 59 -13.908 14.782 8.122 1.00 62.14 H new ATOM 0 HA ALA A 59 -13.864 17.312 6.755 1.00 63.04 H new ATOM 0 HB1 ALA A 59 -11.805 17.668 8.068 1.00 32.42 H new ATOM 0 HB2 ALA A 59 -13.165 17.121 9.077 1.00 32.42 H new ATOM 0 HB3 ALA A 59 -11.880 15.978 8.620 1.00 32.42 H new ATOM 113 N ASN A 60 -12.312 14.948 5.376 1.00 54.01 N ATOM 114 CA ASN A 60 -11.516 14.613 4.189 1.00 64.44 C ATOM 115 C ASN A 60 -12.309 15.021 2.961 1.00 71.41 C ATOM 116 O ASN A 60 -11.760 15.297 1.892 1.00 20.12 O ATOM 117 CB ASN A 60 -11.211 13.115 4.117 1.00 62.42 C ATOM 118 CG ASN A 60 -10.308 12.754 2.985 1.00 51.31 C ATOM 119 OD1 ASN A 60 -9.377 13.479 2.616 1.00 21.12 O ATOM 120 ND2 ASN A 60 -10.626 11.669 2.404 1.00 33.12 N ATOM 0 H ASN A 60 -12.845 14.172 5.770 1.00 54.01 H new ATOM 0 HA ASN A 60 -10.565 15.143 4.241 1.00 64.44 H new ATOM 0 HB2 ASN A 60 -10.753 12.798 5.054 1.00 62.42 H new ATOM 0 HB3 ASN A 60 -12.146 12.564 4.017 1.00 62.42 H new ATOM 0 HD21 ASN A 60 -10.102 11.355 1.587 1.00 33.12 H new ATOM 0 HD22 ASN A 60 -11.405 11.112 2.755 1.00 33.12 H new ATOM 127 N LEU A 61 -13.608 15.106 3.144 1.00 23.54 N ATOM 128 CA LEU A 61 -14.497 15.461 2.083 1.00 21.20 C ATOM 129 C LEU A 61 -14.397 16.953 1.859 1.00 30.50 C ATOM 130 O LEU A 61 -14.152 17.717 2.811 1.00 53.44 O ATOM 131 CB LEU A 61 -15.946 15.110 2.440 1.00 71.21 C ATOM 132 CG LEU A 61 -16.219 13.682 2.918 1.00 33.33 C ATOM 133 CD1 LEU A 61 -17.688 13.515 3.263 1.00 33.40 C ATOM 134 CD2 LEU A 61 -15.808 12.671 1.870 1.00 64.42 C ATOM 0 H LEU A 61 -14.069 14.929 4.037 1.00 23.54 H new ATOM 0 HA LEU A 61 -14.218 14.908 1.186 1.00 21.20 H new ATOM 0 HB2 LEU A 61 -16.279 15.797 3.218 1.00 71.21 H new ATOM 0 HB3 LEU A 61 -16.566 15.298 1.563 1.00 71.21 H new ATOM 0 HG LEU A 61 -15.623 13.504 3.813 1.00 33.33 H new ATOM 0 HD11 LEU A 61 -17.869 12.495 3.602 1.00 33.40 H new ATOM 0 HD12 LEU A 61 -17.957 14.213 4.055 1.00 33.40 H new ATOM 0 HD13 LEU A 61 -18.294 13.717 2.380 1.00 33.40 H new ATOM 0 HD21 LEU A 61 -16.013 11.665 2.235 1.00 64.42 H new ATOM 0 HD22 LEU A 61 -16.372 12.846 0.954 1.00 64.42 H new ATOM 0 HD23 LEU A 61 -14.742 12.773 1.665 1.00 64.42 H new ATOM 146 N PRO A 62 -14.561 17.388 0.621 1.00 61.42 N ATOM 147 CA PRO A 62 -14.536 18.788 0.280 1.00 35.24 C ATOM 148 C PRO A 62 -15.715 19.513 0.910 1.00 70.02 C ATOM 149 O PRO A 62 -16.705 18.879 1.329 1.00 2.33 O ATOM 150 CB PRO A 62 -14.640 18.797 -1.246 1.00 24.23 C ATOM 151 CG PRO A 62 -15.183 17.475 -1.612 1.00 63.24 C ATOM 152 CD PRO A 62 -14.790 16.537 -0.530 1.00 54.22 C ATOM 0 HA PRO A 62 -13.642 19.296 0.640 1.00 35.24 H new ATOM 0 HB2 PRO A 62 -15.294 19.599 -1.590 1.00 24.23 H new ATOM 0 HB3 PRO A 62 -13.665 18.962 -1.705 1.00 24.23 H new ATOM 0 HG2 PRO A 62 -16.268 17.517 -1.713 1.00 63.24 H new ATOM 0 HG3 PRO A 62 -14.786 17.146 -2.572 1.00 63.24 H new ATOM 0 HD2 PRO A 62 -15.574 15.806 -0.334 1.00 54.22 H new ATOM 0 HD3 PRO A 62 -13.893 15.978 -0.795 1.00 54.22 H new ATOM 160 N LEU A 63 -15.644 20.812 0.924 1.00 52.31 N ATOM 161 CA LEU A 63 -16.640 21.649 1.568 1.00 10.04 C ATOM 162 C LEU A 63 -17.994 21.451 0.958 1.00 34.51 C ATOM 163 O LEU A 63 -18.981 21.406 1.662 1.00 3.15 O ATOM 164 CB LEU A 63 -16.255 23.146 1.554 1.00 22.41 C ATOM 165 CG LEU A 63 -15.140 23.608 2.517 1.00 1.33 C ATOM 166 CD1 LEU A 63 -15.485 23.262 3.955 1.00 75.25 C ATOM 167 CD2 LEU A 63 -13.786 23.043 2.135 1.00 42.02 C ATOM 0 H LEU A 63 -14.887 21.336 0.486 1.00 52.31 H new ATOM 0 HA LEU A 63 -16.678 21.334 2.611 1.00 10.04 H new ATOM 0 HB2 LEU A 63 -15.951 23.405 0.540 1.00 22.41 H new ATOM 0 HB3 LEU A 63 -17.151 23.725 1.776 1.00 22.41 H new ATOM 0 HG LEU A 63 -15.072 24.693 2.431 1.00 1.33 H new ATOM 0 HD11 LEU A 63 -14.683 23.598 4.613 1.00 75.25 H new ATOM 0 HD12 LEU A 63 -16.415 23.756 4.235 1.00 75.25 H new ATOM 0 HD13 LEU A 63 -15.604 22.183 4.051 1.00 75.25 H new ATOM 0 HD21 LEU A 63 -13.033 23.395 2.840 1.00 42.02 H new ATOM 0 HD22 LEU A 63 -13.826 21.954 2.160 1.00 42.02 H new ATOM 0 HD23 LEU A 63 -13.524 23.373 1.130 1.00 42.02 H new ATOM 179 N TRP A 64 -18.036 21.267 -0.349 1.00 75.33 N ATOM 180 CA TRP A 64 -19.304 21.061 -1.026 1.00 65.34 C ATOM 181 C TRP A 64 -19.961 19.735 -0.608 1.00 22.22 C ATOM 182 O TRP A 64 -21.176 19.644 -0.524 1.00 42.32 O ATOM 183 CB TRP A 64 -19.190 21.225 -2.560 1.00 33.53 C ATOM 184 CG TRP A 64 -18.214 20.308 -3.227 1.00 1.14 C ATOM 185 CD1 TRP A 64 -16.913 20.573 -3.535 1.00 74.42 C ATOM 186 CD2 TRP A 64 -18.469 18.978 -3.677 1.00 14.15 C ATOM 187 NE1 TRP A 64 -16.350 19.481 -4.141 1.00 13.55 N ATOM 188 CE2 TRP A 64 -17.281 18.492 -4.235 1.00 72.23 C ATOM 189 CE3 TRP A 64 -19.590 18.151 -3.653 1.00 1.21 C ATOM 190 CZ2 TRP A 64 -17.174 17.218 -4.761 1.00 53.41 C ATOM 191 CZ3 TRP A 64 -19.489 16.886 -4.182 1.00 31.24 C ATOM 192 CH2 TRP A 64 -18.285 16.430 -4.727 1.00 35.43 C ATOM 0 H TRP A 64 -17.217 21.256 -0.957 1.00 75.33 H new ATOM 0 HA TRP A 64 -19.975 21.855 -0.698 1.00 65.34 H new ATOM 0 HB2 TRP A 64 -20.174 21.065 -3.001 1.00 33.53 H new ATOM 0 HB3 TRP A 64 -18.906 22.254 -2.779 1.00 33.53 H new ATOM 0 HD1 TRP A 64 -16.403 21.503 -3.332 1.00 74.42 H new ATOM 0 HE1 TRP A 64 -15.386 19.419 -4.470 1.00 13.55 H new ATOM 0 HE3 TRP A 64 -20.520 18.497 -3.227 1.00 1.21 H new ATOM 0 HZ2 TRP A 64 -16.246 16.861 -5.182 1.00 53.41 H new ATOM 0 HZ3 TRP A 64 -20.351 16.236 -4.176 1.00 31.24 H new ATOM 0 HH2 TRP A 64 -18.234 15.430 -5.131 1.00 35.43 H new ATOM 203 N LYS A 65 -19.154 18.729 -0.277 1.00 62.10 N ATOM 204 CA LYS A 65 -19.695 17.464 0.208 1.00 75.13 C ATOM 205 C LYS A 65 -20.231 17.635 1.599 1.00 22.40 C ATOM 206 O LYS A 65 -21.271 17.080 1.952 1.00 34.32 O ATOM 207 CB LYS A 65 -18.677 16.343 0.187 1.00 4.24 C ATOM 208 CG LYS A 65 -18.387 15.809 -1.190 1.00 54.34 C ATOM 209 CD LYS A 65 -17.618 14.527 -1.092 1.00 5.32 C ATOM 210 CE LYS A 65 -17.358 13.890 -2.446 1.00 15.35 C ATOM 211 NZ LYS A 65 -16.672 12.590 -2.301 1.00 13.53 N1+ ATOM 0 H LYS A 65 -18.136 18.765 -0.335 1.00 62.10 H new ATOM 0 HA LYS A 65 -20.498 17.182 -0.472 1.00 75.13 H new ATOM 0 HB2 LYS A 65 -17.748 16.701 0.631 1.00 4.24 H new ATOM 0 HB3 LYS A 65 -19.036 15.527 0.814 1.00 4.24 H new ATOM 0 HG2 LYS A 65 -19.320 15.642 -1.728 1.00 54.34 H new ATOM 0 HG3 LYS A 65 -17.816 16.542 -1.760 1.00 54.34 H new ATOM 0 HD2 LYS A 65 -16.666 14.717 -0.596 1.00 5.32 H new ATOM 0 HD3 LYS A 65 -18.169 13.825 -0.466 1.00 5.32 H new ATOM 0 HE2 LYS A 65 -18.302 13.749 -2.972 1.00 15.35 H new ATOM 0 HE3 LYS A 65 -16.750 14.559 -3.055 1.00 15.35 H new ATOM 0 HZ1 LYS A 65 -16.507 12.178 -3.241 1.00 13.53 H new ATOM 0 HZ2 LYS A 65 -15.761 12.730 -1.820 1.00 13.53 H new ATOM 0 HZ3 LYS A 65 -17.264 11.946 -1.740 1.00 13.53 H new ATOM 225 N GLN A 66 -19.559 18.468 2.364 1.00 51.32 N ATOM 226 CA GLN A 66 -19.960 18.770 3.731 1.00 24.43 C ATOM 227 C GLN A 66 -21.231 19.632 3.741 1.00 23.21 C ATOM 228 O GLN A 66 -21.871 19.805 4.770 1.00 33.23 O ATOM 229 CB GLN A 66 -18.829 19.485 4.473 1.00 30.20 C ATOM 230 CG GLN A 66 -17.554 18.658 4.593 1.00 33.33 C ATOM 231 CD GLN A 66 -16.449 19.386 5.334 1.00 13.42 C ATOM 232 OE1 GLN A 66 -16.705 20.209 6.218 1.00 12.14 O ATOM 233 NE2 GLN A 66 -15.226 19.100 4.982 1.00 64.21 N ATOM 0 H GLN A 66 -18.718 18.958 2.060 1.00 51.32 H new ATOM 0 HA GLN A 66 -20.174 17.831 4.242 1.00 24.43 H new ATOM 0 HB2 GLN A 66 -18.600 20.417 3.956 1.00 30.20 H new ATOM 0 HB3 GLN A 66 -19.174 19.752 5.472 1.00 30.20 H new ATOM 0 HG2 GLN A 66 -17.779 17.725 5.110 1.00 33.33 H new ATOM 0 HG3 GLN A 66 -17.203 18.393 3.596 1.00 33.33 H new ATOM 0 HE21 GLN A 66 -15.054 18.414 4.247 1.00 64.21 H new ATOM 0 HE22 GLN A 66 -14.442 19.562 5.442 1.00 64.21 H new ATOM 242 N GLN A 67 -21.572 20.176 2.586 1.00 43.54 N ATOM 243 CA GLN A 67 -22.767 20.989 2.416 1.00 74.43 C ATOM 244 C GLN A 67 -23.901 20.156 1.815 1.00 5.52 C ATOM 245 O GLN A 67 -25.025 20.623 1.669 1.00 71.30 O ATOM 246 CB GLN A 67 -22.452 22.204 1.550 1.00 73.43 C ATOM 247 CG GLN A 67 -21.427 23.120 2.188 1.00 4.44 C ATOM 248 CD GLN A 67 -20.947 24.225 1.287 1.00 23.43 C ATOM 249 OE1 GLN A 67 -21.674 24.715 0.418 1.00 21.24 O ATOM 250 NE2 GLN A 67 -19.706 24.611 1.467 1.00 54.24 N ATOM 0 H GLN A 67 -21.024 20.066 1.732 1.00 43.54 H new ATOM 0 HA GLN A 67 -23.098 21.343 3.392 1.00 74.43 H new ATOM 0 HB2 GLN A 67 -22.082 21.870 0.581 1.00 73.43 H new ATOM 0 HB3 GLN A 67 -23.370 22.763 1.366 1.00 73.43 H new ATOM 0 HG2 GLN A 67 -21.858 23.560 3.087 1.00 4.44 H new ATOM 0 HG3 GLN A 67 -20.570 22.525 2.504 1.00 4.44 H new ATOM 0 HE21 GLN A 67 -19.139 24.180 2.197 1.00 54.24 H new ATOM 0 HE22 GLN A 67 -19.309 25.342 0.877 1.00 54.24 H new ATOM 259 N ASN A 68 -23.594 18.926 1.471 1.00 52.03 N ATOM 260 CA ASN A 68 -24.605 17.977 0.977 1.00 30.51 C ATOM 261 C ASN A 68 -24.937 16.996 2.072 1.00 2.34 C ATOM 262 O ASN A 68 -25.742 16.070 1.901 1.00 61.01 O ATOM 263 CB ASN A 68 -24.147 17.234 -0.291 1.00 55.11 C ATOM 264 CG ASN A 68 -24.316 18.035 -1.571 1.00 34.31 C ATOM 265 OD1 ASN A 68 -25.345 17.967 -2.221 1.00 53.24 O ATOM 266 ND2 ASN A 68 -23.326 18.792 -1.947 1.00 70.02 N ATOM 0 H ASN A 68 -22.650 18.543 1.519 1.00 52.03 H new ATOM 0 HA ASN A 68 -25.493 18.545 0.700 1.00 30.51 H new ATOM 0 HB2 ASN A 68 -23.097 16.961 -0.181 1.00 55.11 H new ATOM 0 HB3 ASN A 68 -24.710 16.305 -0.379 1.00 55.11 H new ATOM 0 HD21 ASN A 68 -23.402 19.344 -2.801 1.00 70.02 H new ATOM 0 HD22 ASN A 68 -22.474 18.833 -1.387 1.00 70.02 H new ATOM 273 N LEU A 69 -24.304 17.219 3.193 1.00 61.33 N ATOM 274 CA LEU A 69 -24.476 16.455 4.397 1.00 41.32 C ATOM 275 C LEU A 69 -24.611 17.471 5.504 1.00 31.41 C ATOM 276 O LEU A 69 -24.488 18.680 5.238 1.00 73.44 O ATOM 277 CB LEU A 69 -23.237 15.572 4.665 1.00 22.53 C ATOM 278 CG LEU A 69 -22.878 14.528 3.598 1.00 11.21 C ATOM 279 CD1 LEU A 69 -21.609 13.790 3.988 1.00 11.22 C ATOM 280 CD2 LEU A 69 -24.019 13.542 3.392 1.00 71.44 C ATOM 0 H LEU A 69 -23.624 17.973 3.295 1.00 61.33 H new ATOM 0 HA LEU A 69 -25.341 15.796 4.325 1.00 41.32 H new ATOM 0 HB2 LEU A 69 -22.377 16.228 4.799 1.00 22.53 H new ATOM 0 HB3 LEU A 69 -23.391 15.051 5.610 1.00 22.53 H new ATOM 0 HG LEU A 69 -22.707 15.051 2.657 1.00 11.21 H new ATOM 0 HD11 LEU A 69 -21.367 13.053 3.222 1.00 11.22 H new ATOM 0 HD12 LEU A 69 -20.788 14.501 4.080 1.00 11.22 H new ATOM 0 HD13 LEU A 69 -21.760 13.285 4.942 1.00 11.22 H new ATOM 0 HD21 LEU A 69 -23.738 12.814 2.631 1.00 71.44 H new ATOM 0 HD22 LEU A 69 -24.227 13.026 4.329 1.00 71.44 H new ATOM 0 HD23 LEU A 69 -24.910 14.079 3.068 1.00 71.44 H new