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= -0.0113 X(o=-0.011,f=0) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= -0.128 X(o=-0.13,f=-0.44) USER MOD Single : A 67 GLN : amide:sc= -0.229 X(o=-0.23,f=-0.27) USER MOD Single : A 68 ASN : amide:sc=-0.000148 X(o=-0.00015,f=0.39) USER MOD ----------------------------------------------------------------- ATOM 83 N PHE A 58 -15.439 13.019 7.598 1.00 62.55 N ATOM 84 CA PHE A 58 -16.277 13.993 7.004 1.00 63.32 C ATOM 85 C PHE A 58 -15.403 15.123 6.511 1.00 43.22 C ATOM 86 O PHE A 58 -15.541 15.588 5.391 1.00 60.05 O ATOM 87 CB PHE A 58 -17.280 14.477 8.047 1.00 42.02 C ATOM 88 CG PHE A 58 -18.430 15.246 7.494 1.00 5.01 C ATOM 89 CD1 PHE A 58 -19.279 14.655 6.588 1.00 41.11 C ATOM 90 CD2 PHE A 58 -18.676 16.539 7.896 1.00 23.31 C ATOM 91 CE1 PHE A 58 -20.361 15.340 6.085 1.00 31.34 C ATOM 92 CE2 PHE A 58 -19.758 17.233 7.405 1.00 62.11 C ATOM 93 CZ PHE A 58 -20.604 16.631 6.497 1.00 45.44 C ATOM 0 HA PHE A 58 -16.834 13.584 6.161 1.00 63.32 H new ATOM 0 HB2 PHE A 58 -17.665 13.613 8.589 1.00 42.02 H new ATOM 0 HB3 PHE A 58 -16.757 15.102 8.772 1.00 42.02 H new ATOM 0 HD1 PHE A 58 -19.094 13.640 6.267 1.00 41.11 H new ATOM 0 HD2 PHE A 58 -18.013 17.014 8.604 1.00 23.31 H new ATOM 0 HE1 PHE A 58 -21.017 14.867 5.370 1.00 31.34 H new ATOM 0 HE2 PHE A 58 -19.944 18.246 7.730 1.00 62.11 H new ATOM 0 HZ PHE A 58 -21.455 17.171 6.110 1.00 45.44 H new ATOM 103 N ALA A 59 -14.419 15.475 7.319 1.00 72.30 N ATOM 104 CA ALA A 59 -13.522 16.577 7.016 1.00 63.01 C ATOM 105 C ALA A 59 -12.465 16.211 5.963 1.00 52.55 C ATOM 106 O ALA A 59 -11.569 17.008 5.666 1.00 63.04 O ATOM 107 CB ALA A 59 -12.864 17.072 8.285 1.00 44.12 C ATOM 0 H ALA A 59 -14.219 15.006 8.202 1.00 72.30 H new ATOM 0 HA ALA A 59 -14.125 17.376 6.584 1.00 63.01 H new ATOM 0 HB1 ALA A 59 -12.193 17.898 8.049 1.00 44.12 H new ATOM 0 HB2 ALA A 59 -13.629 17.414 8.982 1.00 44.12 H new ATOM 0 HB3 ALA A 59 -12.295 16.261 8.740 1.00 44.12 H new ATOM 113 N ASN A 60 -12.551 15.017 5.399 1.00 11.42 N ATOM 114 CA ASN A 60 -11.627 14.622 4.329 1.00 22.51 C ATOM 115 C ASN A 60 -12.258 15.010 3.001 1.00 10.44 C ATOM 116 O ASN A 60 -11.595 15.076 1.958 1.00 13.21 O ATOM 117 CB ASN A 60 -11.337 13.095 4.335 1.00 14.44 C ATOM 118 CG ASN A 60 -12.397 12.253 3.698 1.00 61.32 C ATOM 119 OD1 ASN A 60 -13.399 11.894 4.299 1.00 63.11 O ATOM 120 ND2 ASN A 60 -12.116 11.872 2.500 1.00 23.32 N ATOM 0 H ASN A 60 -13.238 14.308 5.654 1.00 11.42 H new ATOM 0 HA ASN A 60 -10.675 15.130 4.485 1.00 22.51 H new ATOM 0 HB2 ASN A 60 -10.393 12.917 3.820 1.00 14.44 H new ATOM 0 HB3 ASN A 60 -11.204 12.769 5.366 1.00 14.44 H new ATOM 0 HD21 ASN A 60 -12.745 11.239 2.005 1.00 23.32 H new ATOM 0 HD22 ASN A 60 -11.265 12.203 2.046 1.00 23.32 H new ATOM 127 N LEU A 61 -13.537 15.276 3.059 1.00 14.12 N ATOM 128 CA LEU A 61 -14.316 15.613 1.908 1.00 11.54 C ATOM 129 C LEU A 61 -14.176 17.089 1.622 1.00 31.13 C ATOM 130 O LEU A 61 -13.802 17.872 2.511 1.00 3.40 O ATOM 131 CB LEU A 61 -15.792 15.310 2.190 1.00 1.41 C ATOM 132 CG LEU A 61 -16.143 13.895 2.643 1.00 52.54 C ATOM 133 CD1 LEU A 61 -17.610 13.827 3.017 1.00 31.23 C ATOM 134 CD2 LEU A 61 -15.830 12.887 1.551 1.00 53.51 C ATOM 0 H LEU A 61 -14.072 15.263 3.927 1.00 14.12 H new ATOM 0 HA LEU A 61 -13.968 15.032 1.054 1.00 11.54 H new ATOM 0 HB2 LEU A 61 -16.139 16.005 2.955 1.00 1.41 H new ATOM 0 HB3 LEU A 61 -16.359 15.524 1.284 1.00 1.41 H new ATOM 0 HG LEU A 61 -15.539 13.647 3.516 1.00 52.54 H new ATOM 0 HD11 LEU A 61 -17.857 12.816 3.340 1.00 31.23 H new ATOM 0 HD12 LEU A 61 -17.811 14.526 3.829 1.00 31.23 H new ATOM 0 HD13 LEU A 61 -18.219 14.090 2.152 1.00 31.23 H new ATOM 0 HD21 LEU A 61 -16.088 11.886 1.895 1.00 53.51 H new ATOM 0 HD22 LEU A 61 -16.410 13.125 0.659 1.00 53.51 H new ATOM 0 HD23 LEU A 61 -14.767 12.926 1.313 1.00 53.51 H new ATOM 146 N PRO A 62 -14.450 17.497 0.386 1.00 14.43 N ATOM 147 CA PRO A 62 -14.488 18.883 0.036 1.00 1.44 C ATOM 148 C PRO A 62 -15.701 19.524 0.696 1.00 14.13 C ATOM 149 O PRO A 62 -16.658 18.822 1.089 1.00 52.30 O ATOM 150 CB PRO A 62 -14.619 18.875 -1.487 1.00 41.24 C ATOM 151 CG PRO A 62 -15.191 17.555 -1.815 1.00 31.23 C ATOM 152 CD PRO A 62 -14.737 16.627 -0.748 1.00 70.43 C ATOM 0 HA PRO A 62 -13.614 19.448 0.361 1.00 1.44 H new ATOM 0 HB2 PRO A 62 -15.266 19.682 -1.832 1.00 41.24 H new ATOM 0 HB3 PRO A 62 -13.651 19.016 -1.967 1.00 41.24 H new ATOM 0 HG2 PRO A 62 -16.279 17.601 -1.853 1.00 31.23 H new ATOM 0 HG3 PRO A 62 -14.852 17.217 -2.794 1.00 31.23 H new ATOM 0 HD2 PRO A 62 -15.507 15.895 -0.503 1.00 70.43 H new ATOM 0 HD3 PRO A 62 -13.853 16.069 -1.056 1.00 70.43 H new ATOM 160 N LEU A 63 -15.682 20.813 0.807 1.00 55.41 N ATOM 161 CA LEU A 63 -16.717 21.539 1.517 1.00 2.42 C ATOM 162 C LEU A 63 -18.094 21.326 0.945 1.00 25.24 C ATOM 163 O LEU A 63 -19.045 21.207 1.689 1.00 11.23 O ATOM 164 CB LEU A 63 -16.388 23.027 1.694 1.00 35.54 C ATOM 165 CG LEU A 63 -15.434 23.388 2.855 1.00 64.35 C ATOM 166 CD1 LEU A 63 -16.013 22.934 4.184 1.00 13.11 C ATOM 167 CD2 LEU A 63 -14.040 22.810 2.660 1.00 0.53 C ATOM 0 H LEU A 63 -14.952 21.405 0.411 1.00 55.41 H new ATOM 0 HA LEU A 63 -16.736 21.105 2.516 1.00 2.42 H new ATOM 0 HB2 LEU A 63 -15.949 23.392 0.766 1.00 35.54 H new ATOM 0 HB3 LEU A 63 -17.323 23.568 1.839 1.00 35.54 H new ATOM 0 HG LEU A 63 -15.336 24.474 2.860 1.00 64.35 H new ATOM 0 HD11 LEU A 63 -15.327 23.197 4.989 1.00 13.11 H new ATOM 0 HD12 LEU A 63 -16.972 23.425 4.350 1.00 13.11 H new ATOM 0 HD13 LEU A 63 -16.156 21.854 4.168 1.00 13.11 H new ATOM 0 HD21 LEU A 63 -13.408 23.092 3.502 1.00 0.53 H new ATOM 0 HD22 LEU A 63 -14.102 21.723 2.600 1.00 0.53 H new ATOM 0 HD23 LEU A 63 -13.610 23.200 1.737 1.00 0.53 H new ATOM 179 N TRP A 64 -18.191 21.217 -0.358 1.00 13.43 N ATOM 180 CA TRP A 64 -19.471 20.973 -0.998 1.00 51.22 C ATOM 181 C TRP A 64 -20.071 19.627 -0.596 1.00 13.23 C ATOM 182 O TRP A 64 -21.271 19.519 -0.473 1.00 51.21 O ATOM 183 CB TRP A 64 -19.407 21.170 -2.522 1.00 22.25 C ATOM 184 CG TRP A 64 -18.412 20.300 -3.224 1.00 2.24 C ATOM 185 CD1 TRP A 64 -17.110 20.597 -3.501 1.00 54.53 C ATOM 186 CD2 TRP A 64 -18.647 18.993 -3.746 1.00 54.14 C ATOM 187 NE1 TRP A 64 -16.528 19.550 -4.164 1.00 11.12 N ATOM 188 CE2 TRP A 64 -17.451 18.555 -4.321 1.00 1.23 C ATOM 189 CE3 TRP A 64 -19.760 18.154 -3.776 1.00 15.44 C ATOM 190 CZ2 TRP A 64 -17.329 17.314 -4.919 1.00 64.55 C ATOM 191 CZ3 TRP A 64 -19.642 16.920 -4.373 1.00 43.23 C ATOM 192 CH2 TRP A 64 -18.433 16.509 -4.936 1.00 52.04 C ATOM 0 H TRP A 64 -17.402 21.293 -1.000 1.00 13.43 H new ATOM 0 HA TRP A 64 -20.159 21.732 -0.626 1.00 51.22 H new ATOM 0 HB2 TRP A 64 -20.395 20.980 -2.941 1.00 22.25 H new ATOM 0 HB3 TRP A 64 -19.168 22.213 -2.730 1.00 22.25 H new ATOM 0 HD1 TRP A 64 -16.613 21.519 -3.237 1.00 54.53 H new ATOM 0 HE1 TRP A 64 -15.561 19.518 -4.488 1.00 11.12 H new ATOM 0 HE3 TRP A 64 -20.697 18.467 -3.339 1.00 15.44 H new ATOM 0 HZ2 TRP A 64 -16.395 16.993 -5.357 1.00 64.55 H new ATOM 0 HZ3 TRP A 64 -20.497 16.260 -4.406 1.00 43.23 H new ATOM 0 HH2 TRP A 64 -18.369 15.534 -5.395 1.00 52.04 H new ATOM 203 N LYS A 65 -19.231 18.624 -0.335 1.00 73.05 N ATOM 204 CA LYS A 65 -19.729 17.335 0.132 1.00 61.14 C ATOM 205 C LYS A 65 -20.196 17.458 1.556 1.00 54.25 C ATOM 206 O LYS A 65 -21.213 16.910 1.943 1.00 15.00 O ATOM 207 CB LYS A 65 -18.683 16.236 0.036 1.00 55.15 C ATOM 208 CG LYS A 65 -18.397 15.777 -1.373 1.00 23.22 C ATOM 209 CD LYS A 65 -17.615 14.492 -1.362 1.00 43.45 C ATOM 210 CE LYS A 65 -17.400 13.938 -2.765 1.00 63.34 C ATOM 211 NZ LYS A 65 -16.712 12.627 -2.755 1.00 64.00 N1+ ATOM 0 H LYS A 65 -18.218 18.680 -0.438 1.00 73.05 H new ATOM 0 HA LYS A 65 -20.558 17.055 -0.518 1.00 61.14 H new ATOM 0 HB2 LYS A 65 -17.756 16.592 0.486 1.00 55.15 H new ATOM 0 HB3 LYS A 65 -19.015 15.381 0.625 1.00 55.15 H new ATOM 0 HG2 LYS A 65 -19.334 15.635 -1.912 1.00 23.22 H new ATOM 0 HG3 LYS A 65 -17.837 16.546 -1.905 1.00 23.22 H new ATOM 0 HD2 LYS A 65 -16.648 14.661 -0.888 1.00 43.45 H new ATOM 0 HD3 LYS A 65 -18.142 13.753 -0.758 1.00 43.45 H new ATOM 0 HE2 LYS A 65 -18.364 13.836 -3.264 1.00 63.34 H new ATOM 0 HE3 LYS A 65 -16.813 14.649 -3.347 1.00 63.34 H new ATOM 0 HZ1 LYS A 65 -16.589 12.292 -3.732 1.00 64.00 H new ATOM 0 HZ2 LYS A 65 -15.781 12.727 -2.303 1.00 64.00 H new ATOM 0 HZ3 LYS A 65 -17.283 11.940 -2.223 1.00 64.00 H new ATOM 225 N GLN A 66 -19.483 18.255 2.306 1.00 32.20 N ATOM 226 CA GLN A 66 -19.788 18.480 3.712 1.00 11.51 C ATOM 227 C GLN A 66 -21.031 19.351 3.893 1.00 2.14 C ATOM 228 O GLN A 66 -21.650 19.367 4.947 1.00 42.13 O ATOM 229 CB GLN A 66 -18.589 19.075 4.439 1.00 15.05 C ATOM 230 CG GLN A 66 -17.443 18.098 4.609 1.00 22.35 C ATOM 231 CD GLN A 66 -16.276 18.702 5.347 1.00 14.23 C ATOM 232 OE1 GLN A 66 -16.227 18.675 6.569 1.00 21.35 O ATOM 233 NE2 GLN A 66 -15.308 19.184 4.625 1.00 51.35 N ATOM 0 H GLN A 66 -18.671 18.772 1.968 1.00 32.20 H new ATOM 0 HA GLN A 66 -20.009 17.510 4.157 1.00 11.51 H new ATOM 0 HB2 GLN A 66 -18.235 19.946 3.888 1.00 15.05 H new ATOM 0 HB3 GLN A 66 -18.906 19.426 5.421 1.00 15.05 H new ATOM 0 HG2 GLN A 66 -17.796 17.220 5.150 1.00 22.35 H new ATOM 0 HG3 GLN A 66 -17.112 17.757 3.628 1.00 22.35 H new ATOM 0 HE21 GLN A 66 -15.384 19.190 3.608 1.00 51.35 H new ATOM 0 HE22 GLN A 66 -14.472 19.556 5.076 1.00 51.35 H new ATOM 242 N GLN A 67 -21.368 20.078 2.867 1.00 70.44 N ATOM 243 CA GLN A 67 -22.564 20.909 2.853 1.00 10.12 C ATOM 244 C GLN A 67 -23.718 20.139 2.241 1.00 0.52 C ATOM 245 O GLN A 67 -24.880 20.527 2.357 1.00 31.51 O ATOM 246 CB GLN A 67 -22.297 22.166 2.038 1.00 74.21 C ATOM 247 CG GLN A 67 -21.288 23.092 2.673 1.00 33.14 C ATOM 248 CD GLN A 67 -20.836 24.204 1.761 1.00 24.12 C ATOM 249 OE1 GLN A 67 -21.566 24.644 0.867 1.00 1.25 O ATOM 250 NE2 GLN A 67 -19.645 24.676 1.983 1.00 2.14 N ATOM 0 H GLN A 67 -20.825 20.120 2.005 1.00 70.44 H new ATOM 0 HA GLN A 67 -22.823 21.186 3.875 1.00 10.12 H new ATOM 0 HB2 GLN A 67 -21.942 21.879 1.048 1.00 74.21 H new ATOM 0 HB3 GLN A 67 -23.234 22.704 1.897 1.00 74.21 H new ATOM 0 HG2 GLN A 67 -21.721 23.525 3.574 1.00 33.14 H new ATOM 0 HG3 GLN A 67 -20.419 22.512 2.984 1.00 33.14 H new ATOM 0 HE21 GLN A 67 -19.073 24.285 2.732 1.00 2.14 H new ATOM 0 HE22 GLN A 67 -19.283 25.437 1.409 1.00 2.14 H new ATOM 259 N ASN A 68 -23.385 19.034 1.618 1.00 12.20 N ATOM 260 CA ASN A 68 -24.343 18.215 0.883 1.00 40.23 C ATOM 261 C ASN A 68 -24.911 17.162 1.809 1.00 75.44 C ATOM 262 O ASN A 68 -26.004 16.632 1.613 1.00 20.32 O ATOM 263 CB ASN A 68 -23.611 17.593 -0.311 1.00 4.40 C ATOM 264 CG ASN A 68 -24.476 17.023 -1.414 1.00 50.50 C ATOM 265 OD1 ASN A 68 -25.559 16.479 -1.195 1.00 71.14 O ATOM 266 ND2 ASN A 68 -24.028 17.235 -2.628 1.00 52.33 N ATOM 0 H ASN A 68 -22.434 18.667 1.602 1.00 12.20 H new ATOM 0 HA ASN A 68 -25.178 18.810 0.513 1.00 40.23 H new ATOM 0 HB2 ASN A 68 -22.961 18.353 -0.746 1.00 4.40 H new ATOM 0 HB3 ASN A 68 -22.966 16.797 0.062 1.00 4.40 H new ATOM 0 HD21 ASN A 68 -24.582 16.946 -3.434 1.00 52.33 H new ATOM 0 HD22 ASN A 68 -23.125 17.689 -2.766 1.00 52.33 H new ATOM 273 N LEU A 69 -24.184 16.937 2.838 1.00 62.24 N ATOM 274 CA LEU A 69 -24.520 15.978 3.862 1.00 45.32 C ATOM 275 C LEU A 69 -24.838 16.724 5.150 1.00 3.31 C ATOM 276 O LEU A 69 -24.768 17.961 5.182 1.00 23.42 O ATOM 277 CB LEU A 69 -23.351 15.007 4.084 1.00 61.40 C ATOM 278 CG LEU A 69 -22.903 14.188 2.868 1.00 44.02 C ATOM 279 CD1 LEU A 69 -21.723 13.305 3.226 1.00 64.21 C ATOM 280 CD2 LEU A 69 -24.052 13.345 2.324 1.00 33.53 C ATOM 0 H LEU A 69 -23.305 17.424 3.012 1.00 62.24 H new ATOM 0 HA LEU A 69 -25.390 15.399 3.551 1.00 45.32 H new ATOM 0 HB2 LEU A 69 -22.496 15.579 4.444 1.00 61.40 H new ATOM 0 HB3 LEU A 69 -23.629 14.314 4.879 1.00 61.40 H new ATOM 0 HG LEU A 69 -22.593 14.884 2.089 1.00 44.02 H new ATOM 0 HD11 LEU A 69 -21.419 12.731 2.350 1.00 64.21 H new ATOM 0 HD12 LEU A 69 -20.892 13.926 3.559 1.00 64.21 H new ATOM 0 HD13 LEU A 69 -22.009 12.622 4.026 1.00 64.21 H new ATOM 0 HD21 LEU A 69 -23.708 12.774 1.462 1.00 33.53 H new ATOM 0 HD22 LEU A 69 -24.399 12.660 3.098 1.00 33.53 H new ATOM 0 HD23 LEU A 69 -24.871 13.998 2.023 1.00 33.53 H new