USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 121 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 12 ASN : amide:sc= 1.18 K(o=1.2,f=-0.0026) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 19 N LEU A 2 11.618 -0.027 -1.592 1.00 0.00 N ATOM 20 CA LEU A 2 11.239 1.038 -2.528 1.00 0.00 C ATOM 21 C LEU A 2 9.968 1.775 -2.083 1.00 0.00 C ATOM 22 O LEU A 2 9.305 1.386 -1.120 1.00 0.00 O ATOM 23 CB LEU A 2 11.150 0.526 -3.972 1.00 0.00 C ATOM 24 CG LEU A 2 12.481 -0.036 -4.504 1.00 0.00 C ATOM 25 CD1 LEU A 2 12.262 -0.406 -5.963 1.00 0.00 C ATOM 26 CD2 LEU A 2 13.660 0.948 -4.426 1.00 0.00 C ATOM 0 HA LEU A 2 12.040 1.777 -2.511 1.00 0.00 H new ATOM 0 HB2 LEU A 2 10.388 -0.251 -4.028 1.00 0.00 H new ATOM 0 HB3 LEU A 2 10.823 1.340 -4.619 1.00 0.00 H new ATOM 0 HG LEU A 2 12.751 -0.885 -3.876 1.00 0.00 H new ATOM 0 HD11 LEU A 2 13.185 -0.810 -6.379 1.00 0.00 H new ATOM 0 HD12 LEU A 2 11.474 -1.156 -6.034 1.00 0.00 H new ATOM 0 HD13 LEU A 2 11.970 0.482 -6.524 1.00 0.00 H new ATOM 0 HD21 LEU A 2 14.558 0.472 -4.821 1.00 0.00 H new ATOM 0 HD22 LEU A 2 13.432 1.837 -5.014 1.00 0.00 H new ATOM 0 HD23 LEU A 2 13.827 1.234 -3.387 1.00 0.00 H new ATOM 38 N PHE A 3 9.598 2.853 -2.785 1.00 0.00 N ATOM 39 CA PHE A 3 8.395 3.612 -2.442 1.00 0.00 C ATOM 40 C PHE A 3 7.108 2.800 -2.657 1.00 0.00 C ATOM 41 O PHE A 3 6.087 3.050 -2.017 1.00 0.00 O ATOM 42 CB PHE A 3 8.386 4.950 -3.186 1.00 0.00 C ATOM 43 CG PHE A 3 7.555 6.011 -2.493 1.00 0.00 C ATOM 44 CD1 PHE A 3 8.002 6.572 -1.279 1.00 0.00 C ATOM 45 CD2 PHE A 3 6.340 6.443 -3.054 1.00 0.00 C ATOM 46 CE1 PHE A 3 7.242 7.567 -0.640 1.00 0.00 C ATOM 47 CE2 PHE A 3 5.589 7.450 -2.424 1.00 0.00 C ATOM 48 CZ PHE A 3 6.040 8.013 -1.217 1.00 0.00 C ATOM 0 H PHE A 3 10.112 3.215 -3.588 1.00 0.00 H new ATOM 0 HA PHE A 3 8.421 3.827 -1.374 1.00 0.00 H new ATOM 0 HB2 PHE A 3 9.410 5.309 -3.288 1.00 0.00 H new ATOM 0 HB3 PHE A 3 8.000 4.796 -4.194 1.00 0.00 H new ATOM 0 HD1 PHE A 3 8.930 6.237 -0.839 1.00 0.00 H new ATOM 0 HD2 PHE A 3 5.983 6.000 -3.972 1.00 0.00 H new ATOM 0 HE1 PHE A 3 7.582 7.989 0.294 1.00 0.00 H new ATOM 0 HE2 PHE A 3 4.665 7.792 -2.867 1.00 0.00 H new ATOM 0 HZ PHE A 3 5.463 8.788 -0.733 1.00 0.00 H new ATOM 58 N GLY A 4 7.205 1.743 -3.470 1.00 0.00 N ATOM 59 CA GLY A 4 6.197 0.700 -3.599 1.00 0.00 C ATOM 60 C GLY A 4 5.916 -0.023 -2.277 1.00 0.00 C ATOM 61 O GLY A 4 4.834 -0.582 -2.126 1.00 0.00 O ATOM 0 H GLY A 4 8.014 1.590 -4.072 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.272 1.140 -3.971 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.526 -0.026 -4.342 1.00 0.00 H new ATOM 65 N ALA A 5 6.841 0.016 -1.308 1.00 0.00 N ATOM 66 CA ALA A 5 6.564 -0.346 0.076 1.00 0.00 C ATOM 67 C ALA A 5 6.167 0.894 0.880 1.00 0.00 C ATOM 68 O ALA A 5 5.119 0.873 1.520 1.00 0.00 O ATOM 69 CB ALA A 5 7.775 -1.049 0.700 1.00 0.00 C ATOM 0 H ALA A 5 7.806 0.302 -1.470 1.00 0.00 H new ATOM 0 HA ALA A 5 5.727 -1.043 0.096 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.550 -1.312 1.734 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.001 -1.954 0.136 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.636 -0.381 0.675 1.00 0.00 H new ATOM 75 N ILE A 6 6.984 1.962 0.854 1.00 0.00 N ATOM 76 CA ILE A 6 6.877 3.093 1.792 1.00 0.00 C ATOM 77 C ILE A 6 5.559 3.867 1.690 1.00 0.00 C ATOM 78 O ILE A 6 5.127 4.516 2.641 1.00 0.00 O ATOM 79 CB ILE A 6 8.121 4.011 1.662 1.00 0.00 C ATOM 80 CG1 ILE A 6 9.467 3.265 1.812 1.00 0.00 C ATOM 81 CG2 ILE A 6 8.110 5.211 2.629 1.00 0.00 C ATOM 82 CD1 ILE A 6 9.645 2.511 3.133 1.00 0.00 C ATOM 0 H ILE A 6 7.741 2.065 0.178 1.00 0.00 H new ATOM 0 HA ILE A 6 6.859 2.672 2.797 1.00 0.00 H new ATOM 0 HB ILE A 6 8.043 4.384 0.641 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.566 2.556 0.990 1.00 0.00 H new ATOM 0 HG13 ILE A 6 10.278 3.986 1.710 1.00 0.00 H new ATOM 0 HG21 ILE A 6 9.011 5.807 2.480 1.00 0.00 H new ATOM 0 HG22 ILE A 6 7.232 5.826 2.435 1.00 0.00 H new ATOM 0 HG23 ILE A 6 8.080 4.850 3.657 1.00 0.00 H new ATOM 0 HD11 ILE A 6 10.618 2.021 3.144 1.00 0.00 H new ATOM 0 HD12 ILE A 6 9.583 3.214 3.964 1.00 0.00 H new ATOM 0 HD13 ILE A 6 8.860 1.761 3.233 1.00 0.00 H new ATOM 94 N ALA A 7 4.905 3.723 0.551 1.00 0.00 N ATOM 95 CA ALA A 7 3.553 4.187 0.278 1.00 0.00 C ATOM 96 C ALA A 7 2.738 3.095 -0.406 1.00 0.00 C ATOM 97 O ALA A 7 1.637 2.802 0.050 1.00 0.00 O ATOM 98 CB ALA A 7 3.596 5.459 -0.567 1.00 0.00 C ATOM 0 H ALA A 7 5.324 3.254 -0.252 1.00 0.00 H new ATOM 0 HA ALA A 7 3.063 4.422 1.223 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.579 5.798 -0.766 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.139 6.236 -0.028 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.101 5.252 -1.511 1.00 0.00 H new ATOM 104 N GLY A 8 3.284 2.445 -1.444 1.00 0.00 N ATOM 105 CA GLY A 8 2.504 1.569 -2.315 1.00 0.00 C ATOM 106 C GLY A 8 1.808 0.421 -1.579 1.00 0.00 C ATOM 107 O GLY A 8 0.709 0.025 -1.978 1.00 0.00 O ATOM 0 H GLY A 8 4.270 2.514 -1.698 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.752 2.164 -2.833 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.162 1.152 -3.078 1.00 0.00 H new ATOM 111 N PHE A 9 2.403 -0.090 -0.494 1.00 0.00 N ATOM 112 CA PHE A 9 1.797 -1.122 0.339 1.00 0.00 C ATOM 113 C PHE A 9 0.610 -0.576 1.137 1.00 0.00 C ATOM 114 O PHE A 9 -0.360 -1.294 1.349 1.00 0.00 O ATOM 115 CB PHE A 9 2.852 -1.713 1.284 1.00 0.00 C ATOM 116 CG PHE A 9 2.328 -2.824 2.177 1.00 0.00 C ATOM 117 CD1 PHE A 9 2.147 -4.120 1.658 1.00 0.00 C ATOM 118 CD2 PHE A 9 1.996 -2.558 3.520 1.00 0.00 C ATOM 119 CE1 PHE A 9 1.637 -5.144 2.477 1.00 0.00 C ATOM 120 CE2 PHE A 9 1.485 -3.582 4.337 1.00 0.00 C ATOM 121 CZ PHE A 9 1.304 -4.875 3.816 1.00 0.00 C ATOM 0 H PHE A 9 3.324 0.207 -0.172 1.00 0.00 H new ATOM 0 HA PHE A 9 1.418 -1.907 -0.315 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.681 -2.098 0.691 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.252 -0.915 1.910 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.400 -4.329 0.629 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.134 -1.566 3.923 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.501 -6.138 2.077 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.231 -3.375 5.366 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.910 -5.661 4.444 1.00 0.00 H new ATOM 131 N ILE A 10 0.647 0.693 1.548 1.00 0.00 N ATOM 132 CA ILE A 10 -0.432 1.363 2.273 1.00 0.00 C ATOM 133 C ILE A 10 -1.625 1.605 1.327 1.00 0.00 C ATOM 134 O ILE A 10 -2.756 1.751 1.780 1.00 0.00 O ATOM 135 CB ILE A 10 0.081 2.687 2.905 1.00 0.00 C ATOM 136 CG1 ILE A 10 1.499 2.518 3.515 1.00 0.00 C ATOM 137 CG2 ILE A 10 -0.912 3.183 3.976 1.00 0.00 C ATOM 138 CD1 ILE A 10 2.042 3.745 4.252 1.00 0.00 C ATOM 0 H ILE A 10 1.451 1.299 1.381 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.773 0.724 3.088 1.00 0.00 H new ATOM 0 HB ILE A 10 0.152 3.432 2.112 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.481 1.676 4.208 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.192 2.258 2.715 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.543 4.111 4.412 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.885 3.360 3.517 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.011 2.429 4.757 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.036 3.526 4.640 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.099 4.587 3.563 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.377 3.997 5.078 1.00 0.00 H new ATOM 150 N GLU A 11 -1.384 1.615 0.013 1.00 0.00 N ATOM 151 CA GLU A 11 -2.361 1.938 -1.019 1.00 0.00 C ATOM 152 C GLU A 11 -2.993 0.624 -1.470 1.00 0.00 C ATOM 153 O GLU A 11 -4.175 0.375 -1.234 1.00 0.00 O ATOM 154 CB GLU A 11 -1.667 2.673 -2.185 1.00 0.00 C ATOM 155 CG GLU A 11 -1.154 4.071 -1.803 1.00 0.00 C ATOM 156 CD GLU A 11 -0.228 4.641 -2.885 1.00 0.00 C ATOM 157 OE1 GLU A 11 -0.761 5.129 -3.905 1.00 0.00 O ATOM 158 OE2 GLU A 11 1.007 4.571 -2.689 1.00 0.00 O ATOM 0 H GLU A 11 -0.466 1.389 -0.371 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.137 2.604 -0.642 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.830 2.071 -2.538 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.367 2.765 -3.016 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.000 4.743 -1.654 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.619 4.018 -0.855 1.00 0.00 H new ATOM 165 N ASN A 12 -2.170 -0.261 -2.046 1.00 0.00 N ATOM 166 CA ASN A 12 -2.597 -1.568 -2.538 1.00 0.00 C ATOM 167 C ASN A 12 -3.055 -2.465 -1.388 1.00 0.00 C ATOM 168 O ASN A 12 -3.902 -3.332 -1.594 1.00 0.00 O ATOM 169 CB ASN A 12 -1.456 -2.252 -3.309 1.00 0.00 C ATOM 170 CG ASN A 12 -1.104 -1.525 -4.603 1.00 0.00 C ATOM 171 OD1 ASN A 12 -1.640 -1.827 -5.660 1.00 0.00 O ATOM 172 ND2 ASN A 12 -0.197 -0.559 -4.546 1.00 0.00 N ATOM 0 H ASN A 12 -1.175 -0.083 -2.183 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.439 -1.411 -3.212 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -0.572 -2.303 -2.673 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.742 -3.278 -3.539 1.00 0.00 H new ATOM 0 HD21 ASN A 12 0.064 -0.054 -5.393 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.239 -0.321 -3.655 1.00 0.00 H new ATOM 179 N GLY A 13 -2.519 -2.254 -0.178 1.00 0.00 N ATOM 180 CA GLY A 13 -2.927 -3.006 1.002 1.00 0.00 C ATOM 181 C GLY A 13 -4.194 -2.441 1.640 1.00 0.00 C ATOM 182 O GLY A 13 -4.851 -3.158 2.393 1.00 0.00 O ATOM 0 H GLY A 13 -1.794 -1.559 0.003 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.095 -4.047 0.726 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.119 -2.996 1.734 1.00 0.00 H new ATOM 186 N TRP A 14 -4.562 -1.189 1.331 1.00 0.00 N ATOM 187 CA TRP A 14 -5.863 -0.652 1.689 1.00 0.00 C ATOM 188 C TRP A 14 -6.881 -1.142 0.662 1.00 0.00 C ATOM 189 O TRP A 14 -7.761 -1.949 0.984 1.00 0.00 O ATOM 190 CB TRP A 14 -5.824 0.885 1.802 1.00 0.00 C ATOM 191 CG TRP A 14 -7.154 1.575 1.916 1.00 0.00 C ATOM 192 CD1 TRP A 14 -8.266 1.057 2.483 1.00 0.00 C ATOM 193 CD2 TRP A 14 -7.560 2.880 1.392 1.00 0.00 C ATOM 194 NE1 TRP A 14 -9.330 1.908 2.305 1.00 0.00 N ATOM 195 CE2 TRP A 14 -8.954 3.051 1.640 1.00 0.00 C ATOM 196 CE3 TRP A 14 -6.908 3.915 0.690 1.00 0.00 C ATOM 197 CZ2 TRP A 14 -9.669 4.176 1.206 1.00 0.00 C ATOM 198 CZ3 TRP A 14 -7.612 5.052 0.247 1.00 0.00 C ATOM 199 CH2 TRP A 14 -8.990 5.183 0.501 1.00 0.00 C ATOM 0 H TRP A 14 -3.964 -0.532 0.829 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.160 -1.009 2.675 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -5.225 1.150 2.673 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.307 1.280 0.928 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -8.312 0.111 3.001 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -10.279 1.716 2.626 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -5.850 3.834 0.488 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -10.726 4.267 1.411 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -7.090 5.829 -0.292 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -9.524 6.056 0.155 1.00 0.00 H new ATOM 210 N GLU A 15 -6.763 -0.677 -0.584 1.00 0.00 N ATOM 211 CA GLU A 15 -7.849 -0.761 -1.558 1.00 0.00 C ATOM 212 C GLU A 15 -7.887 -2.113 -2.284 1.00 0.00 C ATOM 213 O GLU A 15 -8.468 -2.246 -3.359 1.00 0.00 O ATOM 214 CB GLU A 15 -7.756 0.413 -2.553 1.00 0.00 C ATOM 215 CG GLU A 15 -7.808 1.782 -1.864 1.00 0.00 C ATOM 216 CD GLU A 15 -7.833 2.927 -2.881 1.00 0.00 C ATOM 217 OE1 GLU A 15 -8.940 3.226 -3.384 1.00 0.00 O ATOM 218 OE2 GLU A 15 -6.745 3.483 -3.151 1.00 0.00 O ATOM 0 H GLU A 15 -5.917 -0.235 -0.943 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.790 -0.686 -1.012 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.828 0.331 -3.119 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -8.574 0.341 -3.270 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -8.694 1.838 -1.231 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.942 1.894 -1.211 1.00 0.00 H new ATOM 225 N GLY A 16 -7.318 -3.140 -1.654 1.00 0.00 N ATOM 226 CA GLY A 16 -7.342 -4.512 -2.130 1.00 0.00 C ATOM 227 C GLY A 16 -8.583 -5.256 -1.640 1.00 0.00 C ATOM 228 O GLY A 16 -9.072 -6.129 -2.352 1.00 0.00 O ATOM 0 H GLY A 16 -6.815 -3.032 -0.774 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.319 -4.520 -3.220 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.447 -5.032 -1.788 1.00 0.00 H new ATOM 232 N MET A 17 -9.085 -4.927 -0.438 1.00 0.00 N ATOM 233 CA MET A 17 -10.221 -5.625 0.181 1.00 0.00 C ATOM 234 C MET A 17 -11.072 -4.776 1.123 1.00 0.00 C ATOM 235 O MET A 17 -12.276 -4.996 1.226 1.00 0.00 O ATOM 236 CB MET A 17 -9.725 -6.844 0.991 1.00 0.00 C ATOM 237 CG MET A 17 -9.322 -8.065 0.159 1.00 0.00 C ATOM 238 SD MET A 17 -10.696 -8.842 -0.734 1.00 0.00 S ATOM 239 CE MET A 17 -9.791 -10.150 -1.597 1.00 0.00 C ATOM 0 H MET A 17 -8.713 -4.168 0.132 1.00 0.00 H new ATOM 0 HA MET A 17 -10.850 -5.909 -0.663 1.00 0.00 H new ATOM 0 HB2 MET A 17 -8.869 -6.536 1.591 1.00 0.00 H new ATOM 0 HB3 MET A 17 -10.511 -7.142 1.685 1.00 0.00 H new ATOM 0 HG2 MET A 17 -8.559 -7.765 -0.560 1.00 0.00 H new ATOM 0 HG3 MET A 17 -8.866 -8.805 0.817 1.00 0.00 H new ATOM 0 HE1 MET A 17 -10.485 -10.735 -2.201 1.00 0.00 H new ATOM 0 HE2 MET A 17 -9.034 -9.704 -2.243 1.00 0.00 H new ATOM 0 HE3 MET A 17 -9.308 -10.800 -0.868 1.00 0.00 H new ATOM 249 N ILE A 18 -10.448 -3.837 1.830 1.00 0.00 N ATOM 250 CA ILE A 18 -10.972 -3.249 3.067 1.00 0.00 C ATOM 251 C ILE A 18 -12.342 -2.600 2.863 1.00 0.00 C ATOM 252 O ILE A 18 -13.250 -2.816 3.664 1.00 0.00 O ATOM 253 CB ILE A 18 -9.918 -2.284 3.658 1.00 0.00 C ATOM 254 CG1 ILE A 18 -8.677 -3.102 4.093 1.00 0.00 C ATOM 255 CG2 ILE A 18 -10.478 -1.437 4.816 1.00 0.00 C ATOM 256 CD1 ILE A 18 -7.578 -2.287 4.777 1.00 0.00 C ATOM 0 H ILE A 18 -9.544 -3.453 1.555 1.00 0.00 H new ATOM 0 HA ILE A 18 -11.147 -4.041 3.795 1.00 0.00 H new ATOM 0 HB ILE A 18 -9.629 -1.570 2.887 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -9.000 -3.892 4.772 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -8.255 -3.590 3.214 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -9.698 -0.777 5.195 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -11.316 -0.839 4.458 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -10.817 -2.094 5.617 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -6.751 -2.944 5.045 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -7.221 -1.514 4.096 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -7.978 -1.821 5.678 1.00 0.00 H new