USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 102 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 Set 1.1: A 3 CYS SG : rot 151:sc= -2.11! USER MOD Set 1.2: A 10 MET CE :methyl -144:sc= -11.4! (180deg=-12.8!) USER MOD Single : A 4 HIS : no HD1:sc= -3.26! K(o=-3.3!,f=-1.9) USER MOD Single : A 5 ASN : amide:sc= -2.9! C(o=-2.9!,f=-4.1!) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 180:sc= -0.484 USER MOD ----------------------------------------------------------------- ATOM 13 N ALA A 2 18.313 -1.186 0.808 1.00 0.00 N ATOM 14 CA ALA A 2 19.390 -0.264 0.469 1.00 0.00 C ATOM 15 C ALA A 2 19.523 0.821 1.533 1.00 0.00 C ATOM 16 O ALA A 2 20.630 1.210 1.904 1.00 0.00 O ATOM 17 CB ALA A 2 19.115 0.384 -0.889 1.00 0.00 C ATOM 0 HA ALA A 2 20.322 -0.827 0.422 1.00 0.00 H new ATOM 0 HB1 ALA A 2 19.924 1.071 -1.135 1.00 0.00 H new ATOM 0 HB2 ALA A 2 19.050 -0.389 -1.655 1.00 0.00 H new ATOM 0 HB3 ALA A 2 18.174 0.932 -0.847 1.00 0.00 H new ATOM 23 N CYS A 3 18.385 1.303 2.021 1.00 0.00 N ATOM 24 CA CYS A 3 18.379 2.342 3.044 1.00 0.00 C ATOM 25 C CYS A 3 18.494 1.729 4.434 1.00 0.00 C ATOM 26 O CYS A 3 18.951 2.382 5.371 1.00 0.00 O ATOM 27 CB CYS A 3 17.094 3.165 2.953 1.00 0.00 C ATOM 28 SG CYS A 3 16.180 2.704 1.461 1.00 0.00 S ATOM 0 H CYS A 3 17.459 0.993 1.726 1.00 0.00 H new ATOM 0 HA CYS A 3 19.237 2.992 2.873 1.00 0.00 H new ATOM 0 HB2 CYS A 3 16.478 2.994 3.836 1.00 0.00 H new ATOM 0 HB3 CYS A 3 17.332 4.228 2.931 1.00 0.00 H new ATOM 0 HG CYS A 3 14.907 2.879 1.660 1.00 0.00 H new ATOM 33 N HIS A 4 18.074 0.475 4.558 1.00 0.00 N ATOM 34 CA HIS A 4 18.134 -0.221 5.838 1.00 0.00 C ATOM 35 C HIS A 4 16.944 0.164 6.713 1.00 0.00 C ATOM 36 O HIS A 4 17.037 1.069 7.542 1.00 0.00 O ATOM 37 CB HIS A 4 19.435 0.134 6.561 1.00 0.00 C ATOM 38 CG HIS A 4 20.595 -0.029 5.615 1.00 0.00 C ATOM 39 ND1 HIS A 4 21.222 -1.249 5.418 1.00 0.00 N ATOM 40 CD2 HIS A 4 21.252 0.865 4.806 1.00 0.00 C ATOM 41 CE1 HIS A 4 22.209 -1.059 4.523 1.00 0.00 C ATOM 42 NE2 HIS A 4 22.271 0.213 4.118 1.00 0.00 N ATOM 0 H HIS A 4 17.690 -0.078 3.792 1.00 0.00 H new ATOM 0 HA HIS A 4 18.101 -1.294 5.651 1.00 0.00 H new ATOM 0 HB2 HIS A 4 19.392 1.160 6.927 1.00 0.00 H new ATOM 0 HB3 HIS A 4 19.568 -0.510 7.431 1.00 0.00 H new ATOM 0 HD2 HIS A 4 21.014 1.915 4.717 1.00 0.00 H new ATOM 0 HE1 HIS A 4 22.870 -1.839 4.175 1.00 0.00 H new ATOM 0 HE2 HIS A 4 22.925 0.619 3.448 1.00 0.00 H new ATOM 50 N ASN A 5 15.823 -0.528 6.523 1.00 0.00 N ATOM 51 CA ASN A 5 14.624 -0.247 7.305 1.00 0.00 C ATOM 52 C ASN A 5 13.390 -0.847 6.635 1.00 0.00 C ATOM 53 O ASN A 5 13.499 -1.558 5.636 1.00 0.00 O ATOM 54 CB ASN A 5 14.443 1.264 7.455 1.00 0.00 C ATOM 55 CG ASN A 5 14.939 1.713 8.826 1.00 0.00 C ATOM 56 OD1 ASN A 5 14.783 0.989 9.810 1.00 0.00 O ATOM 57 ND2 ASN A 5 15.531 2.869 8.950 1.00 0.00 N ATOM 0 H ASN A 5 15.721 -1.280 5.841 1.00 0.00 H new ATOM 0 HA ASN A 5 14.741 -0.699 8.290 1.00 0.00 H new ATOM 0 HB2 ASN A 5 14.993 1.784 6.671 1.00 0.00 H new ATOM 0 HB3 ASN A 5 13.392 1.527 7.335 1.00 0.00 H new ATOM 0 HD21 ASN A 5 15.866 3.175 9.864 1.00 0.00 H new ATOM 0 HD22 ASN A 5 15.659 3.467 8.133 1.00 0.00 H new ATOM 64 N HIS A 6 12.216 -0.556 7.194 1.00 0.00 N ATOM 65 CA HIS A 6 10.966 -1.072 6.643 1.00 0.00 C ATOM 66 C HIS A 6 10.617 -0.359 5.340 1.00 0.00 C ATOM 67 O HIS A 6 10.567 0.869 5.287 1.00 0.00 O ATOM 68 CB HIS A 6 9.830 -0.878 7.648 1.00 0.00 C ATOM 69 CG HIS A 6 8.512 -1.140 6.972 1.00 0.00 C ATOM 70 ND1 HIS A 6 8.062 -2.422 6.699 1.00 0.00 N ATOM 71 CD2 HIS A 6 7.537 -0.294 6.504 1.00 0.00 C ATOM 72 CE1 HIS A 6 6.865 -2.313 6.095 1.00 0.00 C ATOM 73 NE2 HIS A 6 6.497 -1.037 5.951 1.00 0.00 N ATOM 0 H HIS A 6 12.105 0.030 8.022 1.00 0.00 H new ATOM 0 HA HIS A 6 11.096 -2.135 6.440 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.958 -1.555 8.493 1.00 0.00 H new ATOM 0 HB3 HIS A 6 9.851 0.137 8.046 1.00 0.00 H new ATOM 0 HD2 HIS A 6 7.571 0.784 6.557 1.00 0.00 H new ATOM 0 HE1 HIS A 6 6.273 -3.155 5.766 1.00 0.00 H new ATOM 0 HE2 HIS A 6 5.639 -0.683 5.527 1.00 0.00 H new ATOM 81 N ALA A 7 10.390 -1.138 4.291 1.00 0.00 N ATOM 82 CA ALA A 7 10.065 -0.576 2.988 1.00 0.00 C ATOM 83 C ALA A 7 10.430 -1.555 1.871 1.00 0.00 C ATOM 84 O ALA A 7 9.629 -1.804 0.966 1.00 0.00 O ATOM 85 CB ALA A 7 10.823 0.732 2.781 1.00 0.00 C ATOM 0 H ALA A 7 10.425 -2.157 4.317 1.00 0.00 H new ATOM 0 HA ALA A 7 8.992 -0.387 2.955 1.00 0.00 H new ATOM 0 HB1 ALA A 7 10.574 1.146 1.804 1.00 0.00 H new ATOM 0 HB2 ALA A 7 10.542 1.442 3.558 1.00 0.00 H new ATOM 0 HB3 ALA A 7 11.895 0.543 2.833 1.00 0.00 H new ATOM 91 N PRO A 8 11.611 -2.121 1.924 1.00 0.00 N ATOM 92 CA PRO A 8 12.604 -1.841 3.000 1.00 0.00 C ATOM 93 C PRO A 8 13.258 -0.476 2.829 1.00 0.00 C ATOM 94 O PRO A 8 13.756 0.109 3.790 1.00 0.00 O ATOM 95 CB PRO A 8 13.633 -2.953 2.861 1.00 0.00 C ATOM 96 CG PRO A 8 13.532 -3.434 1.452 1.00 0.00 C ATOM 97 CD PRO A 8 12.127 -3.090 0.946 1.00 0.00 C ATOM 0 HA PRO A 8 12.136 -1.817 3.984 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.636 -2.585 3.077 1.00 0.00 H new ATOM 0 HB3 PRO A 8 13.432 -3.761 3.564 1.00 0.00 H new ATOM 0 HG2 PRO A 8 14.290 -2.959 0.830 1.00 0.00 H new ATOM 0 HG3 PRO A 8 13.705 -4.509 1.401 1.00 0.00 H new ATOM 0 HD2 PRO A 8 12.160 -2.663 -0.056 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.495 -3.977 0.895 1.00 0.00 H new ATOM 114 N MET A 10 13.144 3.547 1.857 1.00 0.00 N ATOM 115 CA MET A 10 12.233 4.680 1.911 1.00 0.00 C ATOM 116 C MET A 10 11.792 5.084 0.506 1.00 0.00 C ATOM 117 O MET A 10 10.615 5.351 0.268 1.00 0.00 O ATOM 118 CB MET A 10 12.917 5.866 2.598 1.00 0.00 C ATOM 119 CG MET A 10 13.657 5.379 3.847 1.00 0.00 C ATOM 120 SD MET A 10 15.214 6.287 4.017 1.00 0.00 S ATOM 121 CE MET A 10 15.873 5.925 2.370 1.00 0.00 C ATOM 0 HA MET A 10 11.352 4.388 2.483 1.00 0.00 H new ATOM 0 HB2 MET A 10 13.616 6.343 1.911 1.00 0.00 H new ATOM 0 HB3 MET A 10 12.176 6.617 2.872 1.00 0.00 H new ATOM 0 HG2 MET A 10 13.038 5.529 4.731 1.00 0.00 H new ATOM 0 HG3 MET A 10 13.853 4.309 3.773 1.00 0.00 H new ATOM 0 HE1 MET A 10 16.954 5.797 2.431 1.00 0.00 H new ATOM 0 HE2 MET A 10 15.420 5.010 1.990 1.00 0.00 H new ATOM 0 HE3 MET A 10 15.643 6.751 1.697 1.00 0.00 H new ATOM 131 N PRO A 11 12.713 5.130 -0.420 1.00 0.00 N ATOM 132 CA PRO A 11 12.420 5.510 -1.831 1.00 0.00 C ATOM 133 C PRO A 11 11.238 4.729 -2.400 1.00 0.00 C ATOM 134 O PRO A 11 11.327 3.532 -2.643 1.00 0.00 O ATOM 135 CB PRO A 11 13.712 5.170 -2.573 1.00 0.00 C ATOM 136 CG PRO A 11 14.789 5.208 -1.542 1.00 0.00 C ATOM 137 CD PRO A 11 14.137 4.826 -0.217 1.00 0.00 C ATOM 0 HA PRO A 11 12.136 6.558 -1.925 1.00 0.00 H new ATOM 0 HB2 PRO A 11 13.649 4.186 -3.038 1.00 0.00 H new ATOM 0 HB3 PRO A 11 13.907 5.888 -3.370 1.00 0.00 H new ATOM 0 HG2 PRO A 11 15.591 4.514 -1.794 1.00 0.00 H new ATOM 0 HG3 PRO A 11 15.234 6.201 -1.483 1.00 0.00 H new ATOM 0 HD2 PRO A 11 14.291 3.772 0.014 1.00 0.00 H new ATOM 0 HD3 PRO A 11 14.553 5.398 0.612 1.00 0.00 H new ATOM 145 N PRO A 12 10.136 5.391 -2.599 1.00 0.00 N ATOM 146 CA PRO A 12 8.893 4.758 -3.137 1.00 0.00 C ATOM 147 C PRO A 12 9.095 4.146 -4.523 1.00 0.00 C ATOM 148 O PRO A 12 8.795 4.772 -5.539 1.00 0.00 O ATOM 149 CB PRO A 12 7.885 5.913 -3.194 1.00 0.00 C ATOM 150 CG PRO A 12 8.429 6.962 -2.282 1.00 0.00 C ATOM 151 CD PRO A 12 9.946 6.821 -2.334 1.00 0.00 C ATOM 0 HA PRO A 12 8.565 3.928 -2.512 1.00 0.00 H new ATOM 0 HB2 PRO A 12 7.780 6.293 -4.210 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.896 5.587 -2.872 1.00 0.00 H new ATOM 0 HG2 PRO A 12 8.119 7.956 -2.603 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.059 6.825 -1.266 1.00 0.00 H new ATOM 0 HD2 PRO A 12 10.382 7.438 -3.119 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.412 7.123 -1.396 1.00 0.00 H new ATOM 168 N TYR A 14 11.868 3.497 -5.901 1.00 0.00 N ATOM 169 CA TYR A 14 13.019 4.104 -6.558 1.00 0.00 C ATOM 170 C TYR A 14 13.796 3.053 -7.339 1.00 0.00 C ATOM 171 O TYR A 14 14.137 3.252 -8.505 1.00 0.00 O ATOM 172 CB TYR A 14 13.932 4.731 -5.511 1.00 0.00 C ATOM 173 CG TYR A 14 15.234 5.138 -6.152 1.00 0.00 C ATOM 174 CD1 TYR A 14 15.225 5.827 -7.366 1.00 0.00 C ATOM 175 CD2 TYR A 14 16.448 4.829 -5.527 1.00 0.00 C ATOM 176 CE1 TYR A 14 16.432 6.210 -7.960 1.00 0.00 C ATOM 177 CE2 TYR A 14 17.655 5.211 -6.119 1.00 0.00 C ATOM 178 CZ TYR A 14 17.648 5.902 -7.338 1.00 0.00 C ATOM 179 OH TYR A 14 18.838 6.281 -7.925 1.00 0.00 O ATOM 0 HA TYR A 14 12.666 4.871 -7.247 1.00 0.00 H new ATOM 0 HB2 TYR A 14 13.448 5.600 -5.065 1.00 0.00 H new ATOM 0 HB3 TYR A 14 14.118 4.021 -4.705 1.00 0.00 H new ATOM 0 HD1 TYR A 14 14.287 6.064 -7.846 1.00 0.00 H new ATOM 0 HD2 TYR A 14 16.452 4.296 -4.588 1.00 0.00 H new ATOM 0 HE1 TYR A 14 16.426 6.744 -8.899 1.00 0.00 H new ATOM 0 HE2 TYR A 14 18.592 4.974 -5.637 1.00 0.00 H new ATOM 0 HH TYR A 14 19.587 5.991 -7.363 1.00 0.00 H new ATOM 189 N TRP A 15 14.056 1.929 -6.688 1.00 0.00 N ATOM 190 CA TRP A 15 14.778 0.833 -7.318 1.00 0.00 C ATOM 191 C TRP A 15 13.864 0.107 -8.301 1.00 0.00 C ATOM 192 O TRP A 15 14.324 -0.467 -9.286 1.00 0.00 O ATOM 193 CB TRP A 15 15.273 -0.150 -6.255 1.00 0.00 C ATOM 194 CG TRP A 15 15.538 0.585 -4.979 1.00 0.00 C ATOM 195 CD1 TRP A 15 16.752 1.001 -4.552 1.00 0.00 C ATOM 196 CD2 TRP A 15 14.583 0.996 -3.960 1.00 0.00 C ATOM 197 NE1 TRP A 15 16.600 1.645 -3.336 1.00 0.00 N ATOM 198 CE2 TRP A 15 15.280 1.666 -2.931 1.00 0.00 C ATOM 199 CE3 TRP A 15 13.190 0.854 -3.833 1.00 0.00 C ATOM 200 CZ2 TRP A 15 14.619 2.177 -1.815 1.00 0.00 C ATOM 201 CZ3 TRP A 15 12.524 1.367 -2.711 1.00 0.00 C ATOM 202 CH2 TRP A 15 13.236 2.028 -1.706 1.00 0.00 C ATOM 0 H TRP A 15 13.778 1.752 -5.723 1.00 0.00 H new ATOM 0 HA TRP A 15 15.635 1.239 -7.855 1.00 0.00 H new ATOM 0 HB2 TRP A 15 14.529 -0.929 -6.090 1.00 0.00 H new ATOM 0 HB3 TRP A 15 16.182 -0.645 -6.597 1.00 0.00 H new ATOM 0 HD1 TRP A 15 17.686 0.855 -5.074 1.00 0.00 H new ATOM 0 HE1 TRP A 15 17.369 2.054 -2.804 1.00 0.00 H new ATOM 0 HE3 TRP A 15 12.630 0.347 -4.604 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 15.174 2.685 -1.040 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 11.454 1.251 -2.623 1.00 0.00 H new ATOM 0 HH2 TRP A 15 12.716 2.423 -0.846 1.00 0.00 H new ATOM 213 N GLU A 16 12.563 0.136 -8.011 1.00 0.00 N ATOM 214 CA GLU A 16 11.577 -0.528 -8.860 1.00 0.00 C ATOM 215 C GLU A 16 11.452 -2.000 -8.477 1.00 0.00 C ATOM 216 O GLU A 16 11.043 -2.830 -9.289 1.00 0.00 O ATOM 217 CB GLU A 16 11.983 -0.402 -10.334 1.00 0.00 C ATOM 218 CG GLU A 16 12.698 -1.677 -10.792 1.00 0.00 C ATOM 219 CD GLU A 16 13.611 -1.367 -11.970 1.00 0.00 C ATOM 220 OE1 GLU A 16 13.132 -0.785 -12.928 1.00 0.00 O ATOM 221 OE2 GLU A 16 14.778 -1.716 -11.895 1.00 0.00 O1- ATOM 0 H GLU A 16 12.170 0.610 -7.198 1.00 0.00 H new ATOM 0 HA GLU A 16 10.610 -0.046 -8.715 1.00 0.00 H new ATOM 0 HB2 GLU A 16 11.100 -0.230 -10.949 1.00 0.00 H new ATOM 0 HB3 GLU A 16 12.637 0.459 -10.467 1.00 0.00 H new ATOM 0 HG2 GLU A 16 13.280 -2.093 -9.970 1.00 0.00 H new ATOM 0 HG3 GLU A 16 11.966 -2.432 -11.078 1.00 0.00 H new ATOM 228 N GLY A 17 11.816 -2.316 -7.241 1.00 0.00 N ATOM 229 CA GLY A 17 11.747 -3.691 -6.765 1.00 0.00 C ATOM 230 C GLY A 17 11.133 -3.755 -5.371 1.00 0.00 C ATOM 231 O GLY A 17 10.365 -4.667 -5.063 1.00 0.00 O ATOM 0 H GLY A 17 12.160 -1.644 -6.554 1.00 0.00 H new ATOM 0 HA2 GLY A 17 11.153 -4.290 -7.456 1.00 0.00 H new ATOM 0 HA3 GLY A 17 12.747 -4.124 -6.746 1.00 0.00 H new ATOM 235 N GLU A 18 11.477 -2.783 -4.530 1.00 0.00 N ATOM 236 CA GLU A 18 10.957 -2.741 -3.171 1.00 0.00 C ATOM 237 C GLU A 18 9.509 -2.268 -3.159 1.00 0.00 C ATOM 238 O GLU A 18 8.841 -2.305 -2.127 1.00 0.00 O ATOM 239 CB GLU A 18 11.808 -1.797 -2.322 1.00 0.00 C ATOM 240 CG GLU A 18 13.201 -2.395 -2.125 1.00 0.00 C ATOM 241 CD GLU A 18 14.086 -1.415 -1.363 1.00 0.00 C ATOM 242 OE1 GLU A 18 13.590 -0.364 -0.993 1.00 0.00 O ATOM 243 OE2 GLU A 18 15.248 -1.728 -1.161 1.00 0.00 O1- ATOM 0 H GLU A 18 12.110 -2.019 -4.766 1.00 0.00 H new ATOM 0 HA GLU A 18 10.998 -3.748 -2.756 1.00 0.00 H new ATOM 0 HB2 GLU A 18 11.885 -0.825 -2.808 1.00 0.00 H new ATOM 0 HB3 GLU A 18 11.332 -1.633 -1.355 1.00 0.00 H new ATOM 0 HG2 GLU A 18 13.128 -3.334 -1.577 1.00 0.00 H new ATOM 0 HG3 GLU A 18 13.647 -2.624 -3.093 1.00 0.00 H new ATOM 250 N CYS A 19 9.033 -1.820 -4.313 1.00 0.00 N ATOM 251 CA CYS A 19 7.661 -1.336 -4.428 1.00 0.00 C ATOM 252 C CYS A 19 6.722 -2.467 -4.834 1.00 0.00 C ATOM 253 O CYS A 19 6.647 -3.441 -4.102 1.00 0.00 O ATOM 254 CB CYS A 19 7.588 -0.211 -5.464 1.00 0.00 C ATOM 255 SG CYS A 19 9.032 -0.291 -6.552 1.00 0.00 S ATOM 256 OXT CYS A 19 6.091 -2.343 -5.870 1.00 0.00 O ATOM 0 H CYS A 19 9.571 -1.781 -5.178 1.00 0.00 H new ATOM 0 HA CYS A 19 7.350 -0.955 -3.455 1.00 0.00 H new ATOM 0 HB2 CYS A 19 6.673 -0.302 -6.050 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.551 0.756 -4.963 1.00 0.00 H new ATOM 0 HG CYS A 19 8.966 0.664 -7.432 1.00 0.00 H new