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= -0.0132 X(o=-0.013,f=-0.0088) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= 0.561 K(o=0.56,f=-0.48) USER MOD Single : A 67 GLN : amide:sc= -0.237 X(o=-0.24,f=-0.22) USER MOD Single : A 68 ASN : amide:sc= 1.18 K(o=1.2,f=-0.056) USER MOD ----------------------------------------------------------------- ATOM 83 N PHE A 58 -15.237 12.490 6.894 1.00 34.32 N ATOM 84 CA PHE A 58 -15.999 13.724 6.660 1.00 10.52 C ATOM 85 C PHE A 58 -15.097 14.973 6.614 1.00 12.34 C ATOM 86 O PHE A 58 -15.359 15.907 5.858 1.00 31.05 O ATOM 87 CB PHE A 58 -17.076 13.874 7.748 1.00 61.32 C ATOM 88 CG PHE A 58 -17.975 15.082 7.613 1.00 2.33 C ATOM 89 CD1 PHE A 58 -19.059 15.060 6.755 1.00 20.10 C ATOM 90 CD2 PHE A 58 -17.745 16.231 8.360 1.00 11.22 C ATOM 91 CE1 PHE A 58 -19.895 16.156 6.641 1.00 12.41 C ATOM 92 CE2 PHE A 58 -18.578 17.325 8.252 1.00 71.41 C ATOM 93 CZ PHE A 58 -19.655 17.288 7.392 1.00 11.22 C ATOM 0 HA PHE A 58 -16.471 13.645 5.681 1.00 10.52 H new ATOM 0 HB2 PHE A 58 -17.697 12.978 7.745 1.00 61.32 H new ATOM 0 HB3 PHE A 58 -16.583 13.917 8.719 1.00 61.32 H new ATOM 0 HD1 PHE A 58 -19.255 14.176 6.166 1.00 20.10 H new ATOM 0 HD2 PHE A 58 -16.902 16.268 9.034 1.00 11.22 H new ATOM 0 HE1 PHE A 58 -20.736 16.126 5.964 1.00 12.41 H new ATOM 0 HE2 PHE A 58 -18.387 18.210 8.841 1.00 71.41 H new ATOM 0 HZ PHE A 58 -20.309 18.143 7.307 1.00 11.22 H new ATOM 103 N ALA A 59 -14.017 14.958 7.382 1.00 14.12 N ATOM 104 CA ALA A 59 -13.125 16.102 7.468 1.00 34.20 C ATOM 105 C ALA A 59 -12.280 16.258 6.209 1.00 62.22 C ATOM 106 O ALA A 59 -11.879 17.370 5.858 1.00 2.22 O ATOM 107 CB ALA A 59 -12.234 15.997 8.691 1.00 70.43 C ATOM 0 H ALA A 59 -13.738 14.162 7.956 1.00 14.12 H new ATOM 0 HA ALA A 59 -13.748 16.992 7.561 1.00 34.20 H new ATOM 0 HB1 ALA A 59 -11.574 16.863 8.736 1.00 70.43 H new ATOM 0 HB2 ALA A 59 -12.851 15.964 9.589 1.00 70.43 H new ATOM 0 HB3 ALA A 59 -11.635 15.088 8.628 1.00 70.43 H new ATOM 113 N ASN A 60 -12.017 15.163 5.516 1.00 71.13 N ATOM 114 CA ASN A 60 -11.184 15.242 4.326 1.00 14.21 C ATOM 115 C ASN A 60 -12.010 15.331 3.070 1.00 62.50 C ATOM 116 O ASN A 60 -11.482 15.515 1.976 1.00 23.21 O ATOM 117 CB ASN A 60 -10.144 14.127 4.235 1.00 50.13 C ATOM 118 CG ASN A 60 -10.690 12.756 4.123 1.00 75.52 C ATOM 119 OD1 ASN A 60 -11.030 12.266 3.043 1.00 71.23 O ATOM 120 ND2 ASN A 60 -10.672 12.109 5.220 1.00 60.33 N ATOM 0 H ASN A 60 -12.358 14.230 5.748 1.00 71.13 H new ATOM 0 HA ASN A 60 -10.621 16.170 4.423 1.00 14.21 H new ATOM 0 HB2 ASN A 60 -9.507 14.318 3.371 1.00 50.13 H new ATOM 0 HB3 ASN A 60 -9.507 14.175 5.118 1.00 50.13 H new ATOM 0 HD21 ASN A 60 -10.949 11.128 5.238 1.00 60.33 H new ATOM 0 HD22 ASN A 60 -10.380 12.572 6.081 1.00 60.33 H new ATOM 127 N LEU A 61 -13.303 15.200 3.224 1.00 11.34 N ATOM 128 CA LEU A 61 -14.230 15.391 2.143 1.00 11.21 C ATOM 129 C LEU A 61 -14.265 16.871 1.807 1.00 11.13 C ATOM 130 O LEU A 61 -13.993 17.716 2.678 1.00 10.32 O ATOM 131 CB LEU A 61 -15.643 14.923 2.528 1.00 11.21 C ATOM 132 CG LEU A 61 -15.809 13.451 2.897 1.00 3.30 C ATOM 133 CD1 LEU A 61 -17.257 13.165 3.260 1.00 22.00 C ATOM 134 CD2 LEU A 61 -15.361 12.553 1.756 1.00 41.11 C ATOM 0 H LEU A 61 -13.743 14.956 4.111 1.00 11.34 H new ATOM 0 HA LEU A 61 -13.904 14.801 1.286 1.00 11.21 H new ATOM 0 HB2 LEU A 61 -15.981 15.524 3.372 1.00 11.21 H new ATOM 0 HB3 LEU A 61 -16.311 15.141 1.694 1.00 11.21 H new ATOM 0 HG LEU A 61 -15.179 13.239 3.761 1.00 3.30 H new ATOM 0 HD11 LEU A 61 -17.365 12.112 3.522 1.00 22.00 H new ATOM 0 HD12 LEU A 61 -17.548 13.782 4.110 1.00 22.00 H new ATOM 0 HD13 LEU A 61 -17.898 13.395 2.409 1.00 22.00 H new ATOM 0 HD21 LEU A 61 -15.489 11.509 2.043 1.00 41.11 H new ATOM 0 HD22 LEU A 61 -15.962 12.762 0.871 1.00 41.11 H new ATOM 0 HD23 LEU A 61 -14.311 12.742 1.535 1.00 41.11 H new ATOM 146 N PRO A 62 -14.572 17.219 0.567 1.00 2.24 N ATOM 147 CA PRO A 62 -14.627 18.590 0.150 1.00 33.11 C ATOM 148 C PRO A 62 -15.794 19.316 0.797 1.00 22.01 C ATOM 149 O PRO A 62 -16.778 18.688 1.232 1.00 51.43 O ATOM 150 CB PRO A 62 -14.804 18.512 -1.361 1.00 61.54 C ATOM 151 CG PRO A 62 -15.356 17.173 -1.621 1.00 11.41 C ATOM 152 CD PRO A 62 -14.899 16.299 -0.510 1.00 44.11 C ATOM 0 HA PRO A 62 -13.736 19.147 0.440 1.00 33.11 H new ATOM 0 HB2 PRO A 62 -15.478 19.291 -1.718 1.00 61.54 H new ATOM 0 HB3 PRO A 62 -13.853 18.652 -1.876 1.00 61.54 H new ATOM 0 HG2 PRO A 62 -16.445 17.205 -1.665 1.00 11.41 H new ATOM 0 HG3 PRO A 62 -15.009 16.791 -2.581 1.00 11.41 H new ATOM 0 HD2 PRO A 62 -15.678 15.598 -0.210 1.00 44.11 H new ATOM 0 HD3 PRO A 62 -14.032 15.706 -0.802 1.00 44.11 H new ATOM 160 N LEU A 63 -15.706 20.619 0.821 1.00 44.45 N ATOM 161 CA LEU A 63 -16.698 21.455 1.476 1.00 10.12 C ATOM 162 C LEU A 63 -18.069 21.291 0.879 1.00 13.53 C ATOM 163 O LEU A 63 -19.052 21.266 1.597 1.00 74.21 O ATOM 164 CB LEU A 63 -16.296 22.940 1.508 1.00 10.02 C ATOM 165 CG LEU A 63 -15.220 23.357 2.527 1.00 44.14 C ATOM 166 CD1 LEU A 63 -15.603 22.923 3.934 1.00 2.52 C ATOM 167 CD2 LEU A 63 -13.849 22.840 2.153 1.00 75.11 C ATOM 0 H LEU A 63 -14.944 21.141 0.387 1.00 44.45 H new ATOM 0 HA LEU A 63 -16.738 21.105 2.507 1.00 10.12 H new ATOM 0 HB2 LEU A 63 -15.944 23.216 0.514 1.00 10.02 H new ATOM 0 HB3 LEU A 63 -17.192 23.528 1.704 1.00 10.02 H new ATOM 0 HG LEU A 63 -15.167 24.446 2.508 1.00 44.14 H new ATOM 0 HD11 LEU A 63 -14.826 23.230 4.634 1.00 2.52 H new ATOM 0 HD12 LEU A 63 -16.548 23.389 4.214 1.00 2.52 H new ATOM 0 HD13 LEU A 63 -15.710 21.839 3.964 1.00 2.52 H new ATOM 0 HD21 LEU A 63 -13.123 23.159 2.901 1.00 75.11 H new ATOM 0 HD22 LEU A 63 -13.870 21.751 2.110 1.00 75.11 H new ATOM 0 HD23 LEU A 63 -13.564 23.236 1.178 1.00 75.11 H new ATOM 179 N TRP A 64 -18.139 21.118 -0.426 1.00 13.31 N ATOM 180 CA TRP A 64 -19.427 20.956 -1.082 1.00 64.15 C ATOM 181 C TRP A 64 -20.127 19.652 -0.655 1.00 0.31 C ATOM 182 O TRP A 64 -21.346 19.579 -0.644 1.00 75.32 O ATOM 183 CB TRP A 64 -19.316 21.081 -2.614 1.00 34.04 C ATOM 184 CG TRP A 64 -18.402 20.085 -3.259 1.00 1.22 C ATOM 185 CD1 TRP A 64 -17.093 20.264 -3.584 1.00 3.03 C ATOM 186 CD2 TRP A 64 -18.735 18.753 -3.660 1.00 61.41 C ATOM 187 NE1 TRP A 64 -16.594 19.122 -4.151 1.00 2.13 N ATOM 188 CE2 TRP A 64 -17.583 18.183 -4.209 1.00 20.44 C ATOM 189 CE3 TRP A 64 -19.899 17.990 -3.599 1.00 75.45 C ATOM 190 CZ2 TRP A 64 -17.555 16.885 -4.697 1.00 11.45 C ATOM 191 CZ3 TRP A 64 -19.873 16.701 -4.086 1.00 25.03 C ATOM 192 CH2 TRP A 64 -18.707 16.159 -4.628 1.00 5.13 C ATOM 0 H TRP A 64 -17.332 21.086 -1.049 1.00 13.31 H new ATOM 0 HA TRP A 64 -20.060 21.778 -0.748 1.00 64.15 H new ATOM 0 HB2 TRP A 64 -20.311 20.974 -3.047 1.00 34.04 H new ATOM 0 HB3 TRP A 64 -18.968 22.085 -2.859 1.00 34.04 H new ATOM 0 HD1 TRP A 64 -16.531 21.172 -3.419 1.00 3.03 H new ATOM 0 HE1 TRP A 64 -15.636 18.993 -4.478 1.00 2.13 H new ATOM 0 HE3 TRP A 64 -20.805 18.401 -3.178 1.00 75.45 H new ATOM 0 HZ2 TRP A 64 -16.653 16.464 -5.117 1.00 11.45 H new ATOM 0 HZ3 TRP A 64 -20.770 16.101 -4.048 1.00 25.03 H new ATOM 0 HH2 TRP A 64 -18.717 15.145 -5.000 1.00 5.13 H new ATOM 203 N LYS A 65 -19.347 18.640 -0.265 1.00 12.22 N ATOM 204 CA LYS A 65 -19.926 17.398 0.228 1.00 64.40 C ATOM 205 C LYS A 65 -20.506 17.620 1.576 1.00 73.24 C ATOM 206 O LYS A 65 -21.626 17.223 1.852 1.00 34.12 O ATOM 207 CB LYS A 65 -18.919 16.263 0.290 1.00 55.11 C ATOM 208 CG LYS A 65 -18.595 15.684 -1.052 1.00 64.22 C ATOM 209 CD LYS A 65 -17.849 14.390 -0.913 1.00 21.42 C ATOM 210 CE LYS A 65 -17.681 13.719 -2.272 1.00 22.33 C ATOM 211 NZ LYS A 65 -16.973 12.432 -2.184 1.00 51.41 N1+ ATOM 0 H LYS A 65 -18.327 18.659 -0.282 1.00 12.22 H new ATOM 0 HA LYS A 65 -20.702 17.103 -0.479 1.00 64.40 H new ATOM 0 HB2 LYS A 65 -18.001 16.626 0.752 1.00 55.11 H new ATOM 0 HB3 LYS A 65 -19.310 15.475 0.933 1.00 55.11 H new ATOM 0 HG2 LYS A 65 -19.515 15.519 -1.613 1.00 64.22 H new ATOM 0 HG3 LYS A 65 -17.996 16.394 -1.623 1.00 64.22 H new ATOM 0 HD2 LYS A 65 -16.871 14.574 -0.469 1.00 21.42 H new ATOM 0 HD3 LYS A 65 -18.386 13.725 -0.237 1.00 21.42 H new ATOM 0 HE2 LYS A 65 -18.663 13.560 -2.718 1.00 22.33 H new ATOM 0 HE3 LYS A 65 -17.133 14.386 -2.937 1.00 22.33 H new ATOM 0 HZ1 LYS A 65 -16.885 12.018 -3.134 1.00 51.41 H new ATOM 0 HZ2 LYS A 65 -16.025 12.584 -1.784 1.00 51.41 H new ATOM 0 HZ3 LYS A 65 -17.507 11.783 -1.572 1.00 51.41 H new ATOM 225 N GLN A 66 -19.763 18.341 2.381 1.00 4.21 N ATOM 226 CA GLN A 66 -20.160 18.667 3.738 1.00 54.50 C ATOM 227 C GLN A 66 -21.419 19.536 3.710 1.00 11.01 C ATOM 228 O GLN A 66 -22.259 19.469 4.590 1.00 62.11 O ATOM 229 CB GLN A 66 -19.018 19.393 4.449 1.00 33.03 C ATOM 230 CG GLN A 66 -17.733 18.573 4.526 1.00 3.44 C ATOM 231 CD GLN A 66 -16.605 19.310 5.212 1.00 2.03 C ATOM 232 OE1 GLN A 66 -16.825 20.140 6.096 1.00 14.34 O ATOM 233 NE2 GLN A 66 -15.398 19.012 4.826 1.00 5.52 N ATOM 0 H GLN A 66 -18.856 18.724 2.114 1.00 4.21 H new ATOM 0 HA GLN A 66 -20.382 17.751 4.285 1.00 54.50 H new ATOM 0 HB2 GLN A 66 -18.813 20.329 3.929 1.00 33.03 H new ATOM 0 HB3 GLN A 66 -19.335 19.653 5.459 1.00 33.03 H new ATOM 0 HG2 GLN A 66 -17.932 17.644 5.061 1.00 3.44 H new ATOM 0 HG3 GLN A 66 -17.422 18.299 3.518 1.00 3.44 H new ATOM 0 HE21 GLN A 66 -15.254 18.320 4.091 1.00 5.52 H new ATOM 0 HE22 GLN A 66 -14.596 19.471 5.259 1.00 5.52 H new ATOM 242 N GLN A 67 -21.540 20.313 2.652 1.00 41.42 N ATOM 243 CA GLN A 67 -22.668 21.198 2.427 1.00 55.35 C ATOM 244 C GLN A 67 -23.856 20.492 1.751 1.00 2.41 C ATOM 245 O GLN A 67 -24.902 21.113 1.519 1.00 55.30 O ATOM 246 CB GLN A 67 -22.206 22.406 1.623 1.00 25.03 C ATOM 247 CG GLN A 67 -21.302 23.317 2.425 1.00 72.44 C ATOM 248 CD GLN A 67 -20.565 24.342 1.602 1.00 41.23 C ATOM 249 OE1 GLN A 67 -21.037 24.781 0.540 1.00 1.03 O ATOM 250 NE2 GLN A 67 -19.415 24.745 2.088 1.00 52.45 N ATOM 0 H GLN A 67 -20.843 20.348 1.908 1.00 41.42 H new ATOM 0 HA GLN A 67 -23.037 21.527 3.398 1.00 55.35 H new ATOM 0 HB2 GLN A 67 -21.678 22.066 0.732 1.00 25.03 H new ATOM 0 HB3 GLN A 67 -23.076 22.968 1.283 1.00 25.03 H new ATOM 0 HG2 GLN A 67 -21.900 23.833 3.176 1.00 72.44 H new ATOM 0 HG3 GLN A 67 -20.574 22.707 2.961 1.00 72.44 H new ATOM 0 HE21 GLN A 67 -19.067 24.356 2.964 1.00 52.45 H new ATOM 0 HE22 GLN A 67 -18.869 25.448 1.590 1.00 52.45 H new ATOM 259 N ASN A 68 -23.693 19.218 1.415 1.00 34.23 N ATOM 260 CA ASN A 68 -24.799 18.415 0.861 1.00 5.21 C ATOM 261 C ASN A 68 -25.203 17.326 1.814 1.00 65.03 C ATOM 262 O ASN A 68 -26.229 16.653 1.629 1.00 3.01 O ATOM 263 CB ASN A 68 -24.498 17.826 -0.530 1.00 40.34 C ATOM 264 CG ASN A 68 -24.710 18.808 -1.667 1.00 12.41 C ATOM 265 OD1 ASN A 68 -25.816 18.921 -2.199 1.00 20.31 O ATOM 266 ND2 ASN A 68 -23.675 19.507 -2.062 1.00 43.11 N ATOM 0 H ASN A 68 -22.813 18.712 1.512 1.00 34.23 H new ATOM 0 HA ASN A 68 -25.631 19.107 0.730 1.00 5.21 H new ATOM 0 HB2 ASN A 68 -23.466 17.477 -0.551 1.00 40.34 H new ATOM 0 HB3 ASN A 68 -25.133 16.955 -0.691 1.00 40.34 H new ATOM 0 HD21 ASN A 68 -23.771 20.169 -2.832 1.00 43.11 H new ATOM 0 HD22 ASN A 68 -22.773 19.389 -1.600 1.00 43.11 H new ATOM 273 N LEU A 69 -24.407 17.169 2.823 1.00 64.03 N ATOM 274 CA LEU A 69 -24.629 16.196 3.860 1.00 62.31 C ATOM 275 C LEU A 69 -25.328 16.850 5.013 1.00 30.02 C ATOM 276 O LEU A 69 -24.806 17.787 5.613 1.00 12.40 O ATOM 277 CB LEU A 69 -23.303 15.579 4.338 1.00 33.23 C ATOM 278 CG LEU A 69 -22.591 14.658 3.348 1.00 72.13 C ATOM 279 CD1 LEU A 69 -21.241 14.225 3.890 1.00 74.22 C ATOM 280 CD2 LEU A 69 -23.445 13.444 3.069 1.00 73.31 C ATOM 0 H LEU A 69 -23.562 17.724 2.958 1.00 64.03 H new ATOM 0 HA LEU A 69 -25.248 15.395 3.455 1.00 62.31 H new ATOM 0 HB2 LEU A 69 -22.623 16.390 4.601 1.00 33.23 H new ATOM 0 HB3 LEU A 69 -23.497 15.016 5.251 1.00 33.23 H new ATOM 0 HG LEU A 69 -22.431 15.208 2.421 1.00 72.13 H new ATOM 0 HD11 LEU A 69 -20.752 13.570 3.169 1.00 74.22 H new ATOM 0 HD12 LEU A 69 -20.619 15.104 4.062 1.00 74.22 H new ATOM 0 HD13 LEU A 69 -21.381 13.690 4.829 1.00 74.22 H new ATOM 0 HD21 LEU A 69 -22.931 12.792 2.363 1.00 73.31 H new ATOM 0 HD22 LEU A 69 -23.623 12.903 3.998 1.00 73.31 H new ATOM 0 HD23 LEU A 69 -24.398 13.759 2.644 1.00 73.31 H new