USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=1 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= 1.11 K(o=1.1,f=-0.0096) USER MOD Single : A 17 MET CE :methyl 173:sc= 0 (180deg=-0.112) USER MOD ----------------------------------------------------------------- ATOM 19 N LEU A 2 11.587 1.198 -2.060 1.00 0.00 N ATOM 20 CA LEU A 2 10.969 2.254 -2.869 1.00 0.00 C ATOM 21 C LEU A 2 9.558 2.591 -2.368 1.00 0.00 C ATOM 22 O LEU A 2 8.990 1.886 -1.530 1.00 0.00 O ATOM 23 CB LEU A 2 10.981 1.933 -4.381 1.00 0.00 C ATOM 24 CG LEU A 2 12.394 1.820 -4.996 1.00 0.00 C ATOM 25 CD1 LEU A 2 12.892 0.368 -5.058 1.00 0.00 C ATOM 26 CD2 LEU A 2 12.395 2.396 -6.414 1.00 0.00 C ATOM 0 HA LEU A 2 11.585 3.144 -2.743 1.00 0.00 H new ATOM 0 HB2 LEU A 2 10.450 0.996 -4.546 1.00 0.00 H new ATOM 0 HB3 LEU A 2 10.428 2.710 -4.910 1.00 0.00 H new ATOM 0 HG LEU A 2 13.065 2.384 -4.349 1.00 0.00 H new ATOM 0 HD11 LEU A 2 13.889 0.344 -5.498 1.00 0.00 H new ATOM 0 HD12 LEU A 2 12.930 -0.047 -4.051 1.00 0.00 H new ATOM 0 HD13 LEU A 2 12.211 -0.224 -5.669 1.00 0.00 H new ATOM 0 HD21 LEU A 2 13.395 2.312 -6.840 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.689 1.841 -7.033 1.00 0.00 H new ATOM 0 HD23 LEU A 2 12.101 3.445 -6.381 1.00 0.00 H new ATOM 38 N PHE A 3 8.965 3.669 -2.899 1.00 0.00 N ATOM 39 CA PHE A 3 7.636 4.116 -2.482 1.00 0.00 C ATOM 40 C PHE A 3 6.573 3.042 -2.715 1.00 0.00 C ATOM 41 O PHE A 3 5.623 2.942 -1.947 1.00 0.00 O ATOM 42 CB PHE A 3 7.287 5.420 -3.216 1.00 0.00 C ATOM 43 CG PHE A 3 5.987 6.075 -2.780 1.00 0.00 C ATOM 44 CD1 PHE A 3 4.769 5.715 -3.391 1.00 0.00 C ATOM 45 CD2 PHE A 3 5.994 7.053 -1.765 1.00 0.00 C ATOM 46 CE1 PHE A 3 3.568 6.325 -2.991 1.00 0.00 C ATOM 47 CE2 PHE A 3 4.792 7.673 -1.374 1.00 0.00 C ATOM 48 CZ PHE A 3 3.580 7.309 -1.987 1.00 0.00 C ATOM 0 H PHE A 3 9.391 4.248 -3.622 1.00 0.00 H new ATOM 0 HA PHE A 3 7.652 4.303 -1.408 1.00 0.00 H new ATOM 0 HB2 PHE A 3 8.101 6.130 -3.070 1.00 0.00 H new ATOM 0 HB3 PHE A 3 7.232 5.214 -4.285 1.00 0.00 H new ATOM 0 HD1 PHE A 3 4.759 4.967 -4.170 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.923 7.327 -1.287 1.00 0.00 H new ATOM 0 HE1 PHE A 3 2.636 6.038 -3.455 1.00 0.00 H new ATOM 0 HE2 PHE A 3 4.801 8.429 -0.603 1.00 0.00 H new ATOM 0 HZ PHE A 3 2.658 7.785 -1.687 1.00 0.00 H new ATOM 58 N GLY A 4 6.817 2.162 -3.687 1.00 0.00 N ATOM 59 CA GLY A 4 5.984 1.009 -4.008 1.00 0.00 C ATOM 60 C GLY A 4 5.879 0.015 -2.850 1.00 0.00 C ATOM 61 O GLY A 4 4.871 -0.680 -2.748 1.00 0.00 O ATOM 0 H GLY A 4 7.633 2.239 -4.294 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.985 1.352 -4.279 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.394 0.501 -4.881 1.00 0.00 H new ATOM 65 N ALA A 5 6.878 -0.032 -1.959 1.00 0.00 N ATOM 66 CA ALA A 5 6.751 -0.712 -0.679 1.00 0.00 C ATOM 67 C ALA A 5 6.193 0.264 0.360 1.00 0.00 C ATOM 68 O ALA A 5 5.105 0.039 0.885 1.00 0.00 O ATOM 69 CB ALA A 5 8.105 -1.289 -0.249 1.00 0.00 C ATOM 0 H ALA A 5 7.789 0.400 -2.111 1.00 0.00 H new ATOM 0 HA ALA A 5 6.057 -1.547 -0.770 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.997 -1.795 0.710 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.451 -2.001 -0.998 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.831 -0.481 -0.153 1.00 0.00 H new ATOM 75 N ILE A 6 6.942 1.341 0.644 1.00 0.00 N ATOM 76 CA ILE A 6 6.841 2.178 1.844 1.00 0.00 C ATOM 77 C ILE A 6 5.481 2.856 2.010 1.00 0.00 C ATOM 78 O ILE A 6 5.062 3.186 3.118 1.00 0.00 O ATOM 79 CB ILE A 6 8.034 3.176 1.860 1.00 0.00 C ATOM 80 CG1 ILE A 6 9.370 2.395 1.759 1.00 0.00 C ATOM 81 CG2 ILE A 6 8.033 4.074 3.114 1.00 0.00 C ATOM 82 CD1 ILE A 6 10.639 3.256 1.754 1.00 0.00 C ATOM 0 H ILE A 6 7.671 1.666 0.009 1.00 0.00 H new ATOM 0 HA ILE A 6 6.908 1.533 2.720 1.00 0.00 H new ATOM 0 HB ILE A 6 7.924 3.834 0.998 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.428 1.699 2.595 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.354 1.798 0.847 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.886 4.752 3.077 1.00 0.00 H new ATOM 0 HG22 ILE A 6 7.110 4.653 3.146 1.00 0.00 H new ATOM 0 HG23 ILE A 6 8.103 3.452 4.007 1.00 0.00 H new ATOM 0 HD11 ILE A 6 11.515 2.612 1.680 1.00 0.00 H new ATOM 0 HD12 ILE A 6 10.615 3.935 0.902 1.00 0.00 H new ATOM 0 HD13 ILE A 6 10.690 3.834 2.677 1.00 0.00 H new ATOM 94 N ALA A 7 4.785 2.988 0.896 1.00 0.00 N ATOM 95 CA ALA A 7 3.408 3.450 0.808 1.00 0.00 C ATOM 96 C ALA A 7 2.579 2.533 -0.086 1.00 0.00 C ATOM 97 O ALA A 7 1.480 2.161 0.305 1.00 0.00 O ATOM 98 CB ALA A 7 3.386 4.889 0.302 1.00 0.00 C ATOM 0 H ALA A 7 5.182 2.766 -0.017 1.00 0.00 H new ATOM 0 HA ALA A 7 2.958 3.421 1.800 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.355 5.236 0.236 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.939 5.526 0.992 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.848 4.935 -0.684 1.00 0.00 H new ATOM 104 N GLY A 8 3.105 2.099 -1.234 1.00 0.00 N ATOM 105 CA GLY A 8 2.377 1.294 -2.204 1.00 0.00 C ATOM 106 C GLY A 8 1.785 0.023 -1.598 1.00 0.00 C ATOM 107 O GLY A 8 0.670 -0.346 -1.966 1.00 0.00 O ATOM 0 H GLY A 8 4.064 2.303 -1.515 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.575 1.892 -2.636 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.047 1.023 -3.020 1.00 0.00 H new ATOM 111 N PHE A 9 2.477 -0.619 -0.647 1.00 0.00 N ATOM 112 CA PHE A 9 1.964 -1.805 0.038 1.00 0.00 C ATOM 113 C PHE A 9 0.919 -1.461 1.111 1.00 0.00 C ATOM 114 O PHE A 9 0.129 -2.319 1.492 1.00 0.00 O ATOM 115 CB PHE A 9 3.141 -2.580 0.648 1.00 0.00 C ATOM 116 CG PHE A 9 2.782 -3.973 1.129 1.00 0.00 C ATOM 117 CD1 PHE A 9 2.671 -5.027 0.201 1.00 0.00 C ATOM 118 CD2 PHE A 9 2.539 -4.218 2.495 1.00 0.00 C ATOM 119 CE1 PHE A 9 2.325 -6.319 0.637 1.00 0.00 C ATOM 120 CE2 PHE A 9 2.192 -5.509 2.930 1.00 0.00 C ATOM 121 CZ PHE A 9 2.086 -6.560 2.002 1.00 0.00 C ATOM 0 H PHE A 9 3.404 -0.330 -0.335 1.00 0.00 H new ATOM 0 HA PHE A 9 1.452 -2.426 -0.697 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.935 -2.657 -0.095 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.542 -2.010 1.486 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.852 -4.843 -0.848 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.619 -3.412 3.210 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.243 -7.126 -0.076 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.007 -5.694 3.978 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.821 -7.552 2.337 1.00 0.00 H new ATOM 131 N ILE A 10 0.885 -0.214 1.588 1.00 0.00 N ATOM 132 CA ILE A 10 -0.117 0.301 2.520 1.00 0.00 C ATOM 133 C ILE A 10 -1.370 0.703 1.726 1.00 0.00 C ATOM 134 O ILE A 10 -2.494 0.473 2.163 1.00 0.00 O ATOM 135 CB ILE A 10 0.441 1.528 3.290 1.00 0.00 C ATOM 136 CG1 ILE A 10 1.944 1.473 3.659 1.00 0.00 C ATOM 137 CG2 ILE A 10 -0.413 1.797 4.541 1.00 0.00 C ATOM 138 CD1 ILE A 10 2.382 0.297 4.534 1.00 0.00 C ATOM 0 H ILE A 10 1.578 0.487 1.326 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.370 -0.471 3.246 1.00 0.00 H new ATOM 0 HB ILE A 10 0.370 2.355 2.584 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.523 1.447 2.736 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.205 2.398 4.173 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.014 2.659 5.075 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.442 1.999 4.243 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.389 0.924 5.193 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.453 0.365 4.726 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.841 0.326 5.480 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.164 -0.639 4.020 1.00 0.00 H new ATOM 150 N GLU A 11 -1.162 1.280 0.541 1.00 0.00 N ATOM 151 CA GLU A 11 -2.150 1.845 -0.367 1.00 0.00 C ATOM 152 C GLU A 11 -2.900 0.687 -1.009 1.00 0.00 C ATOM 153 O GLU A 11 -4.101 0.549 -0.797 1.00 0.00 O ATOM 154 CB GLU A 11 -1.440 2.723 -1.418 1.00 0.00 C ATOM 155 CG GLU A 11 -0.925 4.053 -0.827 1.00 0.00 C ATOM 156 CD GLU A 11 0.086 4.804 -1.713 1.00 0.00 C ATOM 157 OE1 GLU A 11 0.695 4.178 -2.611 1.00 0.00 O ATOM 158 OE2 GLU A 11 0.279 6.012 -1.451 1.00 0.00 O ATOM 0 H GLU A 11 -0.218 1.369 0.165 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.860 2.482 0.160 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.603 2.170 -1.843 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.130 2.935 -2.235 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.778 4.706 -0.640 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.461 3.850 0.138 1.00 0.00 H new ATOM 165 N ASN A 12 -2.177 -0.213 -1.689 1.00 0.00 N ATOM 166 CA ASN A 12 -2.728 -1.481 -2.169 1.00 0.00 C ATOM 167 C ASN A 12 -3.026 -2.429 -1.002 1.00 0.00 C ATOM 168 O ASN A 12 -3.630 -3.475 -1.219 1.00 0.00 O ATOM 169 CB ASN A 12 -1.777 -2.167 -3.164 1.00 0.00 C ATOM 170 CG ASN A 12 -1.558 -1.354 -4.436 1.00 0.00 C ATOM 171 OD1 ASN A 12 -2.263 -1.520 -5.422 1.00 0.00 O ATOM 172 ND2 ASN A 12 -0.573 -0.468 -4.438 1.00 0.00 N ATOM 0 H ASN A 12 -1.193 -0.079 -1.920 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.660 -1.250 -2.684 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -0.816 -2.339 -2.680 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.180 -3.144 -3.429 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.391 0.091 -5.272 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.004 -0.345 -3.606 1.00 0.00 H new ATOM 179 N GLY A 13 -2.621 -2.081 0.227 1.00 0.00 N ATOM 180 CA GLY A 13 -3.056 -2.792 1.422 1.00 0.00 C ATOM 181 C GLY A 13 -4.508 -2.438 1.729 1.00 0.00 C ATOM 182 O GLY A 13 -5.382 -3.303 1.747 1.00 0.00 O ATOM 0 H GLY A 13 -1.987 -1.304 0.413 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.957 -3.867 1.274 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.420 -2.527 2.267 1.00 0.00 H new ATOM 186 N TRP A 14 -4.767 -1.146 1.945 1.00 0.00 N ATOM 187 CA TRP A 14 -6.080 -0.580 2.211 1.00 0.00 C ATOM 188 C TRP A 14 -7.010 -0.859 1.033 1.00 0.00 C ATOM 189 O TRP A 14 -8.046 -1.515 1.176 1.00 0.00 O ATOM 190 CB TRP A 14 -5.903 0.925 2.468 1.00 0.00 C ATOM 191 CG TRP A 14 -7.149 1.750 2.579 1.00 0.00 C ATOM 192 CD1 TRP A 14 -8.306 1.367 3.162 1.00 0.00 C ATOM 193 CD2 TRP A 14 -7.391 3.094 2.061 1.00 0.00 C ATOM 194 NE1 TRP A 14 -9.224 2.395 3.090 1.00 0.00 N ATOM 195 CE2 TRP A 14 -8.724 3.475 2.393 1.00 0.00 C ATOM 196 CE3 TRP A 14 -6.629 4.019 1.314 1.00 0.00 C ATOM 197 CZ2 TRP A 14 -9.274 4.708 2.010 1.00 0.00 C ATOM 198 CZ3 TRP A 14 -7.172 5.254 0.913 1.00 0.00 C ATOM 199 CH2 TRP A 14 -8.489 5.601 1.261 1.00 0.00 C ATOM 0 H TRP A 14 -4.031 -0.440 1.938 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.536 -1.035 3.090 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -5.334 1.046 3.390 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.296 1.337 1.662 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -8.485 0.403 3.615 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -10.157 2.360 3.501 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -5.612 3.774 1.046 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -10.285 4.967 2.287 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -6.572 5.940 0.334 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -8.897 6.552 0.953 1.00 0.00 H new ATOM 210 N GLU A 15 -6.608 -0.424 -0.160 1.00 0.00 N ATOM 211 CA GLU A 15 -7.403 -0.551 -1.376 1.00 0.00 C ATOM 212 C GLU A 15 -7.200 -1.923 -2.041 1.00 0.00 C ATOM 213 O GLU A 15 -7.471 -2.104 -3.225 1.00 0.00 O ATOM 214 CB GLU A 15 -7.128 0.642 -2.313 1.00 0.00 C ATOM 215 CG GLU A 15 -7.421 1.986 -1.621 1.00 0.00 C ATOM 216 CD GLU A 15 -7.260 3.174 -2.572 1.00 0.00 C ATOM 217 OE1 GLU A 15 -8.236 3.461 -3.301 1.00 0.00 O ATOM 218 OE2 GLU A 15 -6.171 3.790 -2.549 1.00 0.00 O ATOM 0 H GLU A 15 -5.708 0.033 -0.309 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.462 -0.513 -1.121 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.088 0.618 -2.637 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.743 0.551 -3.208 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -8.437 1.975 -1.225 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.749 2.109 -0.772 1.00 0.00 H new ATOM 225 N GLY A 16 -6.787 -2.897 -1.227 1.00 0.00 N ATOM 226 CA GLY A 16 -6.806 -4.333 -1.469 1.00 0.00 C ATOM 227 C GLY A 16 -7.658 -5.071 -0.429 1.00 0.00 C ATOM 228 O GLY A 16 -7.615 -6.300 -0.370 1.00 0.00 O ATOM 0 H GLY A 16 -6.400 -2.679 -0.309 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.199 -4.529 -2.467 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -5.787 -4.720 -1.446 1.00 0.00 H new ATOM 232 N MET A 17 -8.414 -4.337 0.406 1.00 0.00 N ATOM 233 CA MET A 17 -9.508 -4.891 1.202 1.00 0.00 C ATOM 234 C MET A 17 -10.814 -4.101 1.078 1.00 0.00 C ATOM 235 O MET A 17 -11.886 -4.662 1.303 1.00 0.00 O ATOM 236 CB MET A 17 -9.080 -5.098 2.664 1.00 0.00 C ATOM 237 CG MET A 17 -8.618 -3.818 3.369 1.00 0.00 C ATOM 238 SD MET A 17 -8.310 -4.034 5.143 1.00 0.00 S ATOM 239 CE MET A 17 -7.602 -2.414 5.532 1.00 0.00 C ATOM 0 H MET A 17 -8.277 -3.336 0.544 1.00 0.00 H new ATOM 0 HA MET A 17 -9.732 -5.872 0.782 1.00 0.00 H new ATOM 0 HB2 MET A 17 -9.916 -5.524 3.219 1.00 0.00 H new ATOM 0 HB3 MET A 17 -8.272 -5.829 2.695 1.00 0.00 H new ATOM 0 HG2 MET A 17 -7.706 -3.460 2.892 1.00 0.00 H new ATOM 0 HG3 MET A 17 -9.374 -3.045 3.232 1.00 0.00 H new ATOM 0 HE1 MET A 17 -7.467 -2.325 6.610 1.00 0.00 H new ATOM 0 HE2 MET A 17 -6.637 -2.310 5.036 1.00 0.00 H new ATOM 0 HE3 MET A 17 -8.275 -1.630 5.185 1.00 0.00 H new ATOM 249 N ILE A 18 -10.756 -2.834 0.660 1.00 0.00 N ATOM 250 CA ILE A 18 -11.942 -2.027 0.343 1.00 0.00 C ATOM 251 C ILE A 18 -12.737 -2.650 -0.816 1.00 0.00 C ATOM 252 O ILE A 18 -13.961 -2.536 -0.852 1.00 0.00 O ATOM 253 CB ILE A 18 -11.510 -0.567 0.056 1.00 0.00 C ATOM 254 CG1 ILE A 18 -11.002 0.130 1.339 1.00 0.00 C ATOM 255 CG2 ILE A 18 -12.594 0.296 -0.615 1.00 0.00 C ATOM 256 CD1 ILE A 18 -12.074 0.474 2.386 1.00 0.00 C ATOM 0 H ILE A 18 -9.877 -2.333 0.530 1.00 0.00 H new ATOM 0 HA ILE A 18 -12.616 -2.013 1.200 1.00 0.00 H new ATOM 0 HB ILE A 18 -10.696 -0.653 -0.664 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -10.257 -0.513 1.808 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.493 1.050 1.052 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -12.208 1.302 -0.780 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -12.872 -0.147 -1.571 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -13.471 0.345 0.030 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -11.604 0.959 3.242 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -12.809 1.148 1.946 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -12.569 -0.440 2.713 1.00 0.00 H new