USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=1 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 X(o=0,f=-0.0058) USER MOD Single : A 65 LYS NZ :NH3+ -164:sc= -0.0161 (180deg=-0.206) USER MOD Single : A 66 GLN : amide:sc= 0.829 K(o=0.83,f=-0.28) USER MOD Single : A 67 GLN : amide:sc= -0.0071 X(o=-0.0071,f=-0.29) USER MOD Single : A 68 ASN : amide:sc= 1.15 K(o=1.1,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 83 N PHE A 58 -15.498 13.041 7.353 1.00 64.13 N ATOM 84 CA PHE A 58 -16.151 14.311 7.070 1.00 61.32 C ATOM 85 C PHE A 58 -15.118 15.354 6.635 1.00 1.24 C ATOM 86 O PHE A 58 -15.279 16.029 5.622 1.00 21.34 O ATOM 87 CB PHE A 58 -16.918 14.784 8.309 1.00 14.24 C ATOM 88 CG PHE A 58 -17.676 16.058 8.112 1.00 73.12 C ATOM 89 CD1 PHE A 58 -18.893 16.050 7.463 1.00 0.42 C ATOM 90 CD2 PHE A 58 -17.178 17.260 8.581 1.00 24.33 C ATOM 91 CE1 PHE A 58 -19.602 17.214 7.284 1.00 5.12 C ATOM 92 CE2 PHE A 58 -17.881 18.426 8.404 1.00 21.21 C ATOM 93 CZ PHE A 58 -19.097 18.403 7.755 1.00 74.14 C ATOM 0 HA PHE A 58 -16.859 14.177 6.252 1.00 61.32 H new ATOM 0 HB2 PHE A 58 -17.615 14.003 8.611 1.00 14.24 H new ATOM 0 HB3 PHE A 58 -16.213 14.917 9.130 1.00 14.24 H new ATOM 0 HD1 PHE A 58 -19.294 15.118 7.091 1.00 0.42 H new ATOM 0 HD2 PHE A 58 -16.227 17.282 9.092 1.00 24.33 H new ATOM 0 HE1 PHE A 58 -20.554 17.195 6.774 1.00 5.12 H new ATOM 0 HE2 PHE A 58 -17.482 19.359 8.773 1.00 21.21 H new ATOM 0 HZ PHE A 58 -19.653 19.319 7.617 1.00 74.14 H new ATOM 103 N ALA A 59 -14.024 15.413 7.369 1.00 3.21 N ATOM 104 CA ALA A 59 -12.937 16.348 7.099 1.00 61.02 C ATOM 105 C ALA A 59 -12.077 15.867 5.931 1.00 63.01 C ATOM 106 O ALA A 59 -11.096 16.506 5.551 1.00 54.43 O ATOM 107 CB ALA A 59 -12.086 16.528 8.347 1.00 2.04 C ATOM 0 H ALA A 59 -13.858 14.812 8.176 1.00 3.21 H new ATOM 0 HA ALA A 59 -13.370 17.309 6.822 1.00 61.02 H new ATOM 0 HB1 ALA A 59 -11.277 17.227 8.138 1.00 2.04 H new ATOM 0 HB2 ALA A 59 -12.704 16.919 9.155 1.00 2.04 H new ATOM 0 HB3 ALA A 59 -11.667 15.566 8.644 1.00 2.04 H new ATOM 113 N ASN A 60 -12.440 14.736 5.373 1.00 43.04 N ATOM 114 CA ASN A 60 -11.740 14.170 4.222 1.00 22.10 C ATOM 115 C ASN A 60 -12.403 14.679 2.956 1.00 1.12 C ATOM 116 O ASN A 60 -11.801 14.730 1.879 1.00 23.53 O ATOM 117 CB ASN A 60 -11.813 12.629 4.278 1.00 60.01 C ATOM 118 CG ASN A 60 -11.125 11.931 3.163 1.00 5.35 C ATOM 119 OD1 ASN A 60 -11.685 11.685 2.094 1.00 32.15 O ATOM 120 ND2 ASN A 60 -9.952 11.524 3.450 1.00 23.14 N ATOM 0 H ASN A 60 -13.228 14.175 5.697 1.00 43.04 H new ATOM 0 HA ASN A 60 -10.692 14.470 4.233 1.00 22.10 H new ATOM 0 HB2 ASN A 60 -11.380 12.293 5.220 1.00 60.01 H new ATOM 0 HB3 ASN A 60 -12.861 12.329 4.284 1.00 60.01 H new ATOM 0 HD21 ASN A 60 -9.428 10.964 2.778 1.00 23.14 H new ATOM 0 HD22 ASN A 60 -9.537 11.758 4.352 1.00 23.14 H new ATOM 127 N LEU A 61 -13.630 15.100 3.115 1.00 22.44 N ATOM 128 CA LEU A 61 -14.437 15.559 2.021 1.00 40.40 C ATOM 129 C LEU A 61 -14.285 17.060 1.850 1.00 41.24 C ATOM 130 O LEU A 61 -13.994 17.778 2.813 1.00 3.45 O ATOM 131 CB LEU A 61 -15.907 15.259 2.310 1.00 1.04 C ATOM 132 CG LEU A 61 -16.269 13.820 2.681 1.00 5.43 C ATOM 133 CD1 LEU A 61 -17.735 13.739 3.047 1.00 13.33 C ATOM 134 CD2 LEU A 61 -15.949 12.860 1.542 1.00 40.50 C ATOM 0 H LEU A 61 -14.100 15.133 4.019 1.00 22.44 H new ATOM 0 HA LEU A 61 -14.113 15.048 1.114 1.00 40.40 H new ATOM 0 HB2 LEU A 61 -16.230 15.909 3.123 1.00 1.04 H new ATOM 0 HB3 LEU A 61 -16.487 15.537 1.430 1.00 1.04 H new ATOM 0 HG LEU A 61 -15.669 13.524 3.541 1.00 5.43 H new ATOM 0 HD11 LEU A 61 -17.988 12.712 3.310 1.00 13.33 H new ATOM 0 HD12 LEU A 61 -17.934 14.391 3.897 1.00 13.33 H new ATOM 0 HD13 LEU A 61 -18.340 14.055 2.197 1.00 13.33 H new ATOM 0 HD21 LEU A 61 -16.217 11.845 1.835 1.00 40.50 H new ATOM 0 HD22 LEU A 61 -16.517 13.144 0.656 1.00 40.50 H new ATOM 0 HD23 LEU A 61 -14.883 12.903 1.318 1.00 40.50 H new ATOM 146 N PRO A 62 -14.481 17.550 0.620 1.00 72.44 N ATOM 147 CA PRO A 62 -14.476 18.968 0.320 1.00 40.33 C ATOM 148 C PRO A 62 -15.717 19.645 0.916 1.00 63.22 C ATOM 149 O PRO A 62 -16.688 18.962 1.296 1.00 44.13 O ATOM 150 CB PRO A 62 -14.520 19.010 -1.213 1.00 50.34 C ATOM 151 CG PRO A 62 -15.089 17.713 -1.620 1.00 54.12 C ATOM 152 CD PRO A 62 -14.712 16.737 -0.565 1.00 4.02 C ATOM 0 HA PRO A 62 -13.614 19.491 0.734 1.00 40.33 H new ATOM 0 HB2 PRO A 62 -15.135 19.838 -1.567 1.00 50.34 H new ATOM 0 HB3 PRO A 62 -13.524 19.151 -1.632 1.00 50.34 H new ATOM 0 HG2 PRO A 62 -16.173 17.779 -1.718 1.00 54.12 H new ATOM 0 HG3 PRO A 62 -14.699 17.406 -2.590 1.00 54.12 H new ATOM 0 HD2 PRO A 62 -15.505 16.008 -0.397 1.00 4.02 H new ATOM 0 HD3 PRO A 62 -13.818 16.178 -0.843 1.00 4.02 H new ATOM 160 N LEU A 63 -15.712 20.960 0.929 1.00 54.31 N ATOM 161 CA LEU A 63 -16.772 21.760 1.553 1.00 63.50 C ATOM 162 C LEU A 63 -18.116 21.485 0.932 1.00 23.11 C ATOM 163 O LEU A 63 -19.105 21.343 1.631 1.00 55.33 O ATOM 164 CB LEU A 63 -16.477 23.277 1.496 1.00 33.54 C ATOM 165 CG LEU A 63 -15.445 23.856 2.482 1.00 75.41 C ATOM 166 CD1 LEU A 63 -15.861 23.591 3.915 1.00 53.42 C ATOM 167 CD2 LEU A 63 -14.043 23.336 2.215 1.00 24.20 C ATOM 0 H LEU A 63 -14.971 21.519 0.506 1.00 54.31 H new ATOM 0 HA LEU A 63 -16.797 21.457 2.600 1.00 63.50 H new ATOM 0 HB2 LEU A 63 -16.141 23.513 0.486 1.00 33.54 H new ATOM 0 HB3 LEU A 63 -17.418 23.805 1.651 1.00 33.54 H new ATOM 0 HG LEU A 63 -15.419 24.934 2.325 1.00 75.41 H new ATOM 0 HD11 LEU A 63 -15.117 24.009 4.593 1.00 53.42 H new ATOM 0 HD12 LEU A 63 -16.828 24.057 4.105 1.00 53.42 H new ATOM 0 HD13 LEU A 63 -15.938 22.516 4.079 1.00 53.42 H new ATOM 0 HD21 LEU A 63 -13.350 23.772 2.935 1.00 24.20 H new ATOM 0 HD22 LEU A 63 -14.033 22.250 2.313 1.00 24.20 H new ATOM 0 HD23 LEU A 63 -13.739 23.612 1.205 1.00 24.20 H new ATOM 179 N TRP A 64 -18.141 21.353 -0.373 1.00 41.42 N ATOM 180 CA TRP A 64 -19.384 21.112 -1.072 1.00 52.33 C ATOM 181 C TRP A 64 -19.983 19.742 -0.718 1.00 23.04 C ATOM 182 O TRP A 64 -21.188 19.574 -0.719 1.00 44.24 O ATOM 183 CB TRP A 64 -19.231 21.315 -2.586 1.00 71.30 C ATOM 184 CG TRP A 64 -18.198 20.447 -3.228 1.00 51.11 C ATOM 185 CD1 TRP A 64 -16.885 20.746 -3.444 1.00 41.24 C ATOM 186 CD2 TRP A 64 -18.402 19.138 -3.751 1.00 3.31 C ATOM 187 NE1 TRP A 64 -16.267 19.695 -4.059 1.00 54.23 N ATOM 188 CE2 TRP A 64 -17.174 18.696 -4.261 1.00 64.02 C ATOM 189 CE3 TRP A 64 -19.507 18.300 -3.830 1.00 44.24 C ATOM 190 CZ2 TRP A 64 -17.017 17.446 -4.842 1.00 21.00 C ATOM 191 CZ3 TRP A 64 -19.358 17.062 -4.409 1.00 70.23 C ATOM 192 CH2 TRP A 64 -18.119 16.643 -4.909 1.00 14.24 C ATOM 0 H TRP A 64 -17.318 21.408 -0.972 1.00 41.42 H new ATOM 0 HA TRP A 64 -20.101 21.858 -0.729 1.00 52.33 H new ATOM 0 HB2 TRP A 64 -20.193 21.127 -3.064 1.00 71.30 H new ATOM 0 HB3 TRP A 64 -18.979 22.358 -2.776 1.00 71.30 H new ATOM 0 HD1 TRP A 64 -16.406 21.674 -3.170 1.00 41.24 H new ATOM 0 HE1 TRP A 64 -15.283 19.662 -4.325 1.00 54.23 H new ATOM 0 HE3 TRP A 64 -20.465 18.615 -3.444 1.00 44.24 H new ATOM 0 HZ2 TRP A 64 -16.061 17.121 -5.226 1.00 21.00 H new ATOM 0 HZ3 TRP A 64 -20.210 16.402 -4.479 1.00 70.23 H new ATOM 0 HH2 TRP A 64 -18.033 15.664 -5.357 1.00 14.24 H new ATOM 203 N LYS A 65 -19.139 18.779 -0.370 1.00 20.41 N ATOM 204 CA LYS A 65 -19.631 17.476 0.060 1.00 51.40 C ATOM 205 C LYS A 65 -20.205 17.564 1.433 1.00 73.22 C ATOM 206 O LYS A 65 -21.218 16.948 1.729 1.00 13.31 O ATOM 207 CB LYS A 65 -18.564 16.404 0.019 1.00 63.25 C ATOM 208 CG LYS A 65 -18.310 15.885 -1.360 1.00 43.11 C ATOM 209 CD LYS A 65 -17.462 14.654 -1.318 1.00 54.44 C ATOM 210 CE LYS A 65 -17.382 14.000 -2.684 1.00 44.24 C ATOM 211 NZ LYS A 65 -18.665 13.364 -3.065 1.00 14.21 N1+ ATOM 0 H LYS A 65 -18.123 18.873 -0.376 1.00 20.41 H new ATOM 0 HA LYS A 65 -20.408 17.187 -0.648 1.00 51.40 H new ATOM 0 HB2 LYS A 65 -17.637 16.807 0.426 1.00 63.25 H new ATOM 0 HB3 LYS A 65 -18.863 15.577 0.663 1.00 63.25 H new ATOM 0 HG2 LYS A 65 -19.258 15.662 -1.850 1.00 43.11 H new ATOM 0 HG3 LYS A 65 -17.816 16.652 -1.956 1.00 43.11 H new ATOM 0 HD2 LYS A 65 -16.460 14.910 -0.975 1.00 54.44 H new ATOM 0 HD3 LYS A 65 -17.875 13.948 -0.597 1.00 54.44 H new ATOM 0 HE2 LYS A 65 -17.111 14.747 -3.430 1.00 44.24 H new ATOM 0 HE3 LYS A 65 -16.591 13.250 -2.682 1.00 44.24 H new ATOM 0 HZ1 LYS A 65 -18.506 12.708 -3.856 1.00 14.21 H new ATOM 0 HZ2 LYS A 65 -19.047 12.840 -2.252 1.00 14.21 H new ATOM 0 HZ3 LYS A 65 -19.343 14.097 -3.354 1.00 14.21 H new ATOM 225 N GLN A 66 -19.579 18.376 2.245 1.00 31.01 N ATOM 226 CA GLN A 66 -20.002 18.599 3.622 1.00 54.05 C ATOM 227 C GLN A 66 -21.361 19.291 3.634 1.00 53.31 C ATOM 228 O GLN A 66 -22.234 18.980 4.441 1.00 35.34 O ATOM 229 CB GLN A 66 -18.957 19.442 4.352 1.00 75.31 C ATOM 230 CG GLN A 66 -17.596 18.763 4.471 1.00 53.24 C ATOM 231 CD GLN A 66 -16.537 19.660 5.085 1.00 54.14 C ATOM 232 OE1 GLN A 66 -16.831 20.542 5.899 1.00 34.30 O ATOM 233 NE2 GLN A 66 -15.306 19.439 4.719 1.00 54.51 N ATOM 0 H GLN A 66 -18.753 18.910 1.976 1.00 31.01 H new ATOM 0 HA GLN A 66 -20.095 17.643 4.137 1.00 54.05 H new ATOM 0 HB2 GLN A 66 -18.836 20.389 3.827 1.00 75.31 H new ATOM 0 HB3 GLN A 66 -19.325 19.676 5.351 1.00 75.31 H new ATOM 0 HG2 GLN A 66 -17.697 17.863 5.077 1.00 53.24 H new ATOM 0 HG3 GLN A 66 -17.267 18.446 3.481 1.00 53.24 H new ATOM 0 HE21 GLN A 66 -15.099 18.702 4.045 1.00 54.51 H new ATOM 0 HE22 GLN A 66 -14.550 20.003 5.107 1.00 54.51 H new ATOM 242 N GLN A 67 -21.545 20.179 2.676 1.00 3.42 N ATOM 243 CA GLN A 67 -22.784 20.929 2.505 1.00 61.41 C ATOM 244 C GLN A 67 -23.890 20.073 1.873 1.00 60.31 C ATOM 245 O GLN A 67 -25.029 20.520 1.714 1.00 73.13 O ATOM 246 CB GLN A 67 -22.508 22.175 1.682 1.00 51.44 C ATOM 247 CG GLN A 67 -21.590 23.150 2.394 1.00 42.12 C ATOM 248 CD GLN A 67 -21.082 24.252 1.506 1.00 51.42 C ATOM 249 OE1 GLN A 67 -21.738 24.656 0.549 1.00 2.12 O ATOM 250 NE2 GLN A 67 -19.928 24.765 1.832 1.00 23.13 N ATOM 0 H GLN A 67 -20.832 20.406 1.983 1.00 3.42 H new ATOM 0 HA GLN A 67 -23.149 21.225 3.488 1.00 61.41 H new ATOM 0 HB2 GLN A 67 -22.059 21.887 0.731 1.00 51.44 H new ATOM 0 HB3 GLN A 67 -23.451 22.671 1.452 1.00 51.44 H new ATOM 0 HG2 GLN A 67 -22.123 23.590 3.237 1.00 42.12 H new ATOM 0 HG3 GLN A 67 -20.741 22.604 2.804 1.00 42.12 H new ATOM 0 HE21 GLN A 67 -19.416 24.399 2.635 1.00 23.13 H new ATOM 0 HE22 GLN A 67 -19.538 25.532 1.284 1.00 23.13 H new ATOM 259 N ASN A 68 -23.551 18.852 1.513 1.00 41.31 N ATOM 260 CA ASN A 68 -24.529 17.906 0.993 1.00 24.11 C ATOM 261 C ASN A 68 -24.808 16.832 2.005 1.00 53.32 C ATOM 262 O ASN A 68 -25.573 15.908 1.751 1.00 70.12 O ATOM 263 CB ASN A 68 -24.109 17.269 -0.341 1.00 54.42 C ATOM 264 CG ASN A 68 -24.407 18.125 -1.557 1.00 44.24 C ATOM 265 OD1 ASN A 68 -25.497 18.065 -2.122 1.00 41.53 O ATOM 266 ND2 ASN A 68 -23.468 18.905 -1.986 1.00 34.32 N ATOM 0 H ASN A 68 -22.601 18.486 1.570 1.00 41.31 H new ATOM 0 HA ASN A 68 -25.435 18.479 0.799 1.00 24.11 H new ATOM 0 HB2 ASN A 68 -23.040 17.060 -0.311 1.00 54.42 H new ATOM 0 HB3 ASN A 68 -24.618 16.312 -0.450 1.00 54.42 H new ATOM 0 HD21 ASN A 68 -23.624 19.487 -2.809 1.00 34.32 H new ATOM 0 HD22 ASN A 68 -22.571 18.938 -1.501 1.00 34.32 H new ATOM 273 N LEU A 69 -24.207 16.954 3.153 1.00 3.22 N ATOM 274 CA LEU A 69 -24.388 15.982 4.193 1.00 12.21 C ATOM 275 C LEU A 69 -25.362 16.508 5.205 1.00 73.11 C ATOM 276 O LEU A 69 -25.350 17.702 5.533 1.00 44.21 O ATOM 277 CB LEU A 69 -23.063 15.634 4.881 1.00 12.23 C ATOM 278 CG LEU A 69 -21.978 15.021 4.000 1.00 40.51 C ATOM 279 CD1 LEU A 69 -20.765 14.663 4.826 1.00 45.02 C ATOM 280 CD2 LEU A 69 -22.499 13.804 3.270 1.00 25.22 C ATOM 0 H LEU A 69 -23.582 17.723 3.394 1.00 3.22 H new ATOM 0 HA LEU A 69 -24.776 15.070 3.739 1.00 12.21 H new ATOM 0 HB2 LEU A 69 -22.664 16.543 5.331 1.00 12.23 H new ATOM 0 HB3 LEU A 69 -23.273 14.941 5.695 1.00 12.23 H new ATOM 0 HG LEU A 69 -21.685 15.763 3.257 1.00 40.51 H new ATOM 0 HD11 LEU A 69 -20.002 14.227 4.181 1.00 45.02 H new ATOM 0 HD12 LEU A 69 -20.370 15.561 5.300 1.00 45.02 H new ATOM 0 HD13 LEU A 69 -21.047 13.942 5.593 1.00 45.02 H new ATOM 0 HD21 LEU A 69 -21.707 13.385 2.649 1.00 25.22 H new ATOM 0 HD22 LEU A 69 -22.825 13.057 3.994 1.00 25.22 H new ATOM 0 HD23 LEU A 69 -23.341 14.090 2.640 1.00 25.22 H new