USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 104 hydrogens (12 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 NoAdj-H: A 2 ABA HG3 : A 2 ABA CG : A 8 ABA CG :(H bumps) USER MOD NoAdj-H: A 2 ABA HG1 : A 2 ABA CG : A 8 ABA CG :(H bumps) USER MOD NoAdj-H: A 2 ABA H : A 2 ABA N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 8 ABA HN2 : A 8 ABA N : A 7 ARG C :(H bumps) USER MOD NoAdj-H: A 8 ABA HG1 : A 8 ABA CG : A 2 ABA CG :(H bumps) USER MOD NoAdj-H: A 8 ABA H : A 8 ABA N : A 7 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0.383 K(o=0.38,f=-1.5) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.576 X(o=-0.58,f=-0.75) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.698 -1.714 -4.354 1.00 1.00 N ATOM 2 CA GLY A 1 -7.543 -0.773 -4.287 1.00 1.00 C ATOM 3 C GLY A 1 -6.407 -1.407 -3.485 1.00 1.00 C ATOM 4 O GLY A 1 -6.614 -1.865 -2.361 1.00 1.00 O ATOM 0 H1 GLY A 1 -9.469 -1.279 -4.900 1.00 1.00 H new ATOM 0 H2 GLY A 1 -8.400 -2.596 -4.817 1.00 1.00 H new ATOM 0 H3 GLY A 1 -9.031 -1.923 -3.391 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -7.200 -0.531 -5.293 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -7.851 0.163 -3.822 1.00 1.00 H new HETATM 10 N ABA A 2 -5.211 -1.431 -4.065 1.00 1.00 N HETATM 11 CA ABA A 2 -4.045 -2.015 -3.397 1.00 1.00 C HETATM 12 C ABA A 2 -3.871 -1.450 -1.979 1.00 1.00 C HETATM 13 O ABA A 2 -3.312 -2.110 -1.105 1.00 1.00 O HETATM 14 CB ABA A 2 -2.796 -1.782 -4.267 1.00 1.00 C HETATM 15 CG ABA A 2 -1.795 -1.004 -3.547 1.00 1.00 C HETATM 0 HN2 ABA A 2 -5.449 -1.714 -5.015 1.00 1.00 H new HETATM 0 HG2 ABA A 2 -2.215 -0.036 -3.272 1.00 1.00 H new HETATM 0 HB3 ABA A 2 -3.078 -1.261 -5.182 1.00 1.00 H new HETATM 0 HB2 ABA A 2 -2.372 -2.741 -4.564 1.00 1.00 H new HETATM 0 HA ABA A 2 -4.195 -3.088 -3.282 1.00 1.00 H new ATOM 21 N CYS A 3 -4.374 -0.246 -1.738 1.00 1.00 N ATOM 22 CA CYS A 3 -4.269 0.344 -0.400 1.00 1.00 C ATOM 23 C CYS A 3 -5.095 -0.463 0.594 1.00 1.00 C ATOM 24 O CYS A 3 -4.875 -0.391 1.805 1.00 1.00 O ATOM 25 CB CYS A 3 -4.739 1.802 -0.410 1.00 1.00 C ATOM 26 SG CYS A 3 -3.438 2.881 0.256 1.00 1.00 S ATOM 0 H CYS A 3 -4.849 0.334 -2.430 1.00 1.00 H new ATOM 0 HA CYS A 3 -3.222 0.322 -0.097 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.988 2.105 -1.427 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -5.647 1.904 0.185 1.00 1.00 H new ATOM 31 N SER A 4 -6.032 -1.247 0.069 1.00 1.00 N ATOM 32 CA SER A 4 -6.883 -2.094 0.903 1.00 1.00 C ATOM 33 C SER A 4 -6.190 -3.423 1.190 1.00 1.00 C ATOM 34 O SER A 4 -6.537 -4.127 2.141 1.00 1.00 O ATOM 35 CB SER A 4 -8.209 -2.362 0.192 1.00 1.00 C ATOM 36 OG SER A 4 -8.929 -3.369 0.900 1.00 1.00 O ATOM 0 H SER A 4 -6.222 -1.314 -0.931 1.00 1.00 H new ATOM 0 HA SER A 4 -7.070 -1.576 1.844 1.00 1.00 H new ATOM 0 HB2 SER A 4 -8.798 -1.446 0.140 1.00 1.00 H new ATOM 0 HB3 SER A 4 -8.026 -2.683 -0.834 1.00 1.00 H new ATOM 0 HG SER A 4 -9.781 -3.542 0.447 1.00 1.00 H new ATOM 42 N ASP A 5 -5.211 -3.756 0.355 1.00 1.00 N ATOM 43 CA ASP A 5 -4.466 -4.998 0.509 1.00 1.00 C ATOM 44 C ASP A 5 -3.163 -4.757 1.279 1.00 1.00 C ATOM 45 O ASP A 5 -2.302 -3.985 0.836 1.00 1.00 O ATOM 46 CB ASP A 5 -4.145 -5.575 -0.877 1.00 1.00 C ATOM 47 CG ASP A 5 -3.549 -6.973 -0.753 1.00 1.00 C ATOM 48 OD1 ASP A 5 -3.056 -7.304 0.309 1.00 1.00 O ATOM 49 OD2 ASP A 5 -3.587 -7.694 -1.732 1.00 1.00 O ATOM 0 H ASP A 5 -4.916 -3.182 -0.435 1.00 1.00 H new ATOM 0 HA ASP A 5 -5.076 -5.704 1.073 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -5.052 -5.613 -1.480 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -3.445 -4.920 -1.396 1.00 1.00 H new ATOM 54 N PRO A 6 -2.985 -5.410 2.403 1.00 1.00 N ATOM 55 CA PRO A 6 -1.743 -5.260 3.209 1.00 1.00 C ATOM 56 C PRO A 6 -0.508 -5.573 2.367 1.00 1.00 C ATOM 57 O PRO A 6 0.596 -5.115 2.665 1.00 1.00 O ATOM 58 CB PRO A 6 -1.908 -6.262 4.362 1.00 1.00 C ATOM 59 CG PRO A 6 -3.060 -7.142 3.989 1.00 1.00 C ATOM 60 CD PRO A 6 -3.931 -6.348 3.020 1.00 1.00 C ATOM 0 HA PRO A 6 -1.601 -4.242 3.573 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -1.000 -6.848 4.501 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -2.101 -5.745 5.302 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -2.707 -8.063 3.525 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -3.629 -7.428 4.873 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -4.398 -6.995 2.277 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -4.735 -5.825 3.538 1.00 1.00 H new ATOM 68 N ARG A 7 -0.711 -6.342 1.300 1.00 1.00 N ATOM 69 CA ARG A 7 0.384 -6.694 0.405 1.00 1.00 C ATOM 70 C ARG A 7 0.846 -5.456 -0.363 1.00 1.00 C ATOM 71 O ARG A 7 2.043 -5.199 -0.473 1.00 1.00 O ATOM 72 CB ARG A 7 -0.058 -7.792 -0.572 1.00 1.00 C ATOM 73 CG ARG A 7 -0.057 -9.153 0.141 1.00 1.00 C ATOM 74 CD ARG A 7 -1.424 -9.822 -0.012 1.00 1.00 C ATOM 75 NE ARG A 7 -1.325 -11.244 0.332 1.00 1.00 N ATOM 76 CZ ARG A 7 -1.521 -11.683 1.560 1.00 1.00 C ATOM 77 NH1 ARG A 7 -1.800 -10.862 2.509 1.00 1.00 N ATOM 78 NH2 ARG A 7 -1.425 -12.938 1.809 1.00 1.00 N ATOM 0 H ARG A 7 -1.617 -6.730 1.037 1.00 1.00 H new ATOM 0 HA ARG A 7 1.216 -7.074 0.998 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -1.055 -7.572 -0.954 1.00 1.00 H new ATOM 0 HB3 ARG A 7 0.613 -7.820 -1.430 1.00 1.00 H new ATOM 0 HG2 ARG A 7 0.720 -9.793 -0.279 1.00 1.00 H new ATOM 0 HG3 ARG A 7 0.176 -9.020 1.197 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -2.153 -9.332 0.634 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -1.781 -9.711 -1.036 1.00 1.00 H new ATOM 0 HE ARG A 7 -1.097 -11.915 -0.402 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -1.871 -9.863 2.315 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -1.950 -11.209 3.456 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -1.198 -13.591 1.059 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -1.576 -13.283 2.757 1.00 1.00 H new HETATM 92 N ABA A 8 -0.110 -4.674 -0.868 1.00 1.00 N HETATM 93 CA ABA A 8 0.228 -3.447 -1.594 1.00 1.00 C HETATM 94 C ABA A 8 0.467 -2.313 -0.597 1.00 1.00 C HETATM 95 O ABA A 8 1.470 -1.601 -0.673 1.00 1.00 O HETATM 96 CB ABA A 8 -0.894 -3.062 -2.573 1.00 1.00 C HETATM 97 CG ABA A 8 -0.902 -1.602 -2.756 1.00 1.00 C HETATM 0 HG3 ABA A 8 0.059 -1.280 -3.158 1.00 1.00 H new HETATM 0 HG2 ABA A 8 -1.074 -1.116 -1.796 1.00 1.00 H new HETATM 0 HB3 ABA A 8 -1.858 -3.397 -2.189 1.00 1.00 H new HETATM 0 HB2 ABA A 8 -0.742 -3.559 -3.531 1.00 1.00 H new HETATM 0 HA ABA A 8 1.136 -3.622 -2.171 1.00 1.00 H new ATOM 103 N ASN A 9 -0.464 -2.160 0.339 1.00 1.00 N ATOM 104 CA ASN A 9 -0.365 -1.122 1.365 1.00 1.00 C ATOM 105 C ASN A 9 1.081 -0.976 1.857 1.00 1.00 C ATOM 106 O ASN A 9 1.568 0.139 2.049 1.00 1.00 O ATOM 107 CB ASN A 9 -1.287 -1.486 2.539 1.00 1.00 C ATOM 108 CG ASN A 9 -1.647 -0.246 3.344 1.00 1.00 C ATOM 109 OD1 ASN A 9 -0.817 0.283 4.072 1.00 1.00 O ATOM 110 ND2 ASN A 9 -2.844 0.249 3.263 1.00 1.00 N ATOM 0 H ASN A 9 -1.299 -2.742 0.410 1.00 1.00 H new ATOM 0 HA ASN A 9 -0.673 -0.169 0.936 1.00 1.00 H new ATOM 0 HB2 ASN A 9 -2.195 -1.958 2.162 1.00 1.00 H new ATOM 0 HB3 ASN A 9 -0.794 -2.214 3.183 1.00 1.00 H new ATOM 0 HD21 ASN A 9 -3.091 1.077 3.805 1.00 1.00 H new ATOM 0 HD22 ASN A 9 -3.537 -0.190 2.657 1.00 1.00 H new ATOM 117 N TYR A 10 1.759 -2.105 2.048 1.00 1.00 N ATOM 118 CA TYR A 10 3.150 -2.089 2.507 1.00 1.00 C ATOM 119 C TYR A 10 4.126 -2.015 1.329 1.00 1.00 C ATOM 120 O TYR A 10 5.250 -1.535 1.473 1.00 1.00 O ATOM 121 CB TYR A 10 3.433 -3.346 3.333 1.00 1.00 C ATOM 122 CG TYR A 10 2.932 -3.132 4.737 1.00 1.00 C ATOM 123 CD1 TYR A 10 1.567 -3.246 5.014 1.00 1.00 C ATOM 124 CD2 TYR A 10 3.831 -2.813 5.760 1.00 1.00 C ATOM 125 CE1 TYR A 10 1.098 -3.040 6.319 1.00 1.00 C ATOM 126 CE2 TYR A 10 3.363 -2.607 7.064 1.00 1.00 C ATOM 127 CZ TYR A 10 1.997 -2.720 7.342 1.00 1.00 C ATOM 128 OH TYR A 10 1.539 -2.514 8.624 1.00 1.00 O ATOM 0 H TYR A 10 1.374 -3.037 1.894 1.00 1.00 H new ATOM 0 HA TYR A 10 3.294 -1.201 3.122 1.00 1.00 H new ATOM 0 HB2 TYR A 10 2.941 -4.210 2.885 1.00 1.00 H new ATOM 0 HB3 TYR A 10 4.502 -3.558 3.343 1.00 1.00 H new ATOM 0 HD1 TYR A 10 0.874 -3.493 4.223 1.00 1.00 H new ATOM 0 HD2 TYR A 10 4.886 -2.726 5.544 1.00 1.00 H new ATOM 0 HE1 TYR A 10 0.043 -3.128 6.534 1.00 1.00 H new ATOM 0 HE2 TYR A 10 4.057 -2.361 7.854 1.00 1.00 H new ATOM 0 HH TYR A 10 2.294 -2.302 9.211 1.00 1.00 H new ATOM 138 N ASP A 11 3.690 -2.493 0.169 1.00 1.00 N ATOM 139 CA ASP A 11 4.534 -2.478 -1.026 1.00 1.00 C ATOM 140 C ASP A 11 4.587 -1.076 -1.649 1.00 1.00 C ATOM 141 O ASP A 11 5.525 -0.749 -2.380 1.00 1.00 O ATOM 142 CB ASP A 11 3.992 -3.487 -2.049 1.00 1.00 C ATOM 143 CG ASP A 11 4.912 -3.563 -3.257 1.00 1.00 C ATOM 144 OD1 ASP A 11 6.016 -4.049 -3.108 1.00 1.00 O ATOM 145 OD2 ASP A 11 4.503 -3.135 -4.320 1.00 1.00 O ATOM 0 H ASP A 11 2.763 -2.894 0.028 1.00 1.00 H new ATOM 0 HA ASP A 11 5.547 -2.756 -0.737 1.00 1.00 H new ATOM 0 HB2 ASP A 11 3.905 -4.471 -1.588 1.00 1.00 H new ATOM 0 HB3 ASP A 11 2.991 -3.193 -2.364 1.00 1.00 H new ATOM 150 N HIS A 12 3.579 -0.255 -1.365 1.00 1.00 N ATOM 151 CA HIS A 12 3.537 1.099 -1.924 1.00 1.00 C ATOM 152 C HIS A 12 3.376 2.176 -0.843 1.00 1.00 C ATOM 153 O HIS A 12 2.422 2.963 -0.871 1.00 1.00 O ATOM 154 CB HIS A 12 2.393 1.196 -2.937 1.00 1.00 C ATOM 155 CG HIS A 12 2.788 0.469 -4.184 1.00 1.00 C ATOM 156 ND1 HIS A 12 3.349 1.116 -5.271 1.00 1.00 N ATOM 157 CD2 HIS A 12 2.738 -0.855 -4.517 1.00 1.00 C ATOM 158 CE1 HIS A 12 3.618 0.185 -6.202 1.00 1.00 C ATOM 159 NE2 HIS A 12 3.266 -1.039 -5.792 1.00 1.00 N ATOM 0 H HIS A 12 2.792 -0.495 -0.762 1.00 1.00 H new ATOM 0 HA HIS A 12 4.492 1.283 -2.416 1.00 1.00 H new ATOM 0 HB2 HIS A 12 1.483 0.764 -2.521 1.00 1.00 H new ATOM 0 HB3 HIS A 12 2.176 2.240 -3.162 1.00 1.00 H new ATOM 0 HD2 HIS A 12 2.348 -1.640 -3.886 1.00 1.00 H new ATOM 0 HE1 HIS A 12 4.063 0.398 -7.162 1.00 1.00 H new ATOM 0 HE2 HIS A 12 3.363 -1.917 -6.303 1.00 1.00 H new ATOM 167 N PRO A 13 4.296 2.250 0.086 1.00 1.00 N ATOM 168 CA PRO A 13 4.254 3.281 1.163 1.00 1.00 C ATOM 169 C PRO A 13 4.026 4.679 0.583 1.00 1.00 C ATOM 170 O PRO A 13 3.344 5.512 1.179 1.00 1.00 O ATOM 171 CB PRO A 13 5.632 3.175 1.824 1.00 1.00 C ATOM 172 CG PRO A 13 6.105 1.786 1.539 1.00 1.00 C ATOM 173 CD PRO A 13 5.467 1.364 0.216 1.00 1.00 C ATOM 0 HA PRO A 13 3.437 3.120 1.866 1.00 1.00 H new ATOM 0 HB2 PRO A 13 6.321 3.915 1.417 1.00 1.00 H new ATOM 0 HB3 PRO A 13 5.568 3.355 2.897 1.00 1.00 H new ATOM 0 HG2 PRO A 13 7.192 1.754 1.471 1.00 1.00 H new ATOM 0 HG3 PRO A 13 5.816 1.107 2.341 1.00 1.00 H new ATOM 0 HD2 PRO A 13 6.157 1.490 -0.618 1.00 1.00 H new ATOM 0 HD3 PRO A 13 5.174 0.314 0.231 1.00 1.00 H new ATOM 181 N GLU A 14 4.596 4.922 -0.593 1.00 1.00 N ATOM 182 CA GLU A 14 4.448 6.213 -1.263 1.00 1.00 C ATOM 183 C GLU A 14 2.971 6.549 -1.496 1.00 1.00 C ATOM 184 O GLU A 14 2.601 7.721 -1.604 1.00 1.00 O ATOM 185 CB GLU A 14 5.202 6.201 -2.603 1.00 1.00 C ATOM 186 CG GLU A 14 5.082 4.818 -3.266 1.00 1.00 C ATOM 187 CD GLU A 14 6.292 3.961 -2.928 1.00 1.00 C ATOM 188 OE1 GLU A 14 6.350 3.468 -1.819 1.00 1.00 O ATOM 189 OE2 GLU A 14 7.146 3.807 -3.780 1.00 1.00 O ATOM 0 H GLU A 14 5.164 4.245 -1.102 1.00 1.00 H new ATOM 0 HA GLU A 14 4.873 6.981 -0.617 1.00 1.00 H new ATOM 0 HB2 GLU A 14 4.796 6.966 -3.264 1.00 1.00 H new ATOM 0 HB3 GLU A 14 6.252 6.445 -2.440 1.00 1.00 H new ATOM 0 HG2 GLU A 14 4.172 4.323 -2.927 1.00 1.00 H new ATOM 0 HG3 GLU A 14 5.000 4.932 -4.347 1.00 1.00 H new ATOM 196 N ILE A 15 2.128 5.520 -1.567 1.00 1.00 N ATOM 197 CA ILE A 15 0.694 5.731 -1.783 1.00 1.00 C ATOM 198 C ILE A 15 -0.097 5.455 -0.502 1.00 1.00 C ATOM 199 O ILE A 15 -0.935 6.261 -0.093 1.00 1.00 O ATOM 200 CB ILE A 15 0.177 4.842 -2.938 1.00 1.00 C ATOM 201 CG1 ILE A 15 -0.416 3.531 -2.400 1.00 1.00 C ATOM 202 CG2 ILE A 15 1.319 4.506 -3.897 1.00 1.00 C ATOM 203 CD1 ILE A 15 -0.942 2.691 -3.565 1.00 1.00 C ATOM 0 H ILE A 15 2.406 4.543 -1.480 1.00 1.00 H new ATOM 0 HA ILE A 15 0.546 6.775 -2.059 1.00 1.00 H new ATOM 0 HB ILE A 15 -0.600 5.399 -3.463 1.00 1.00 H new ATOM 0 HG12 ILE A 15 0.344 2.975 -1.851 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -1.223 3.745 -1.699 1.00 1.00 H new ATOM 0 HG21 ILE A 15 0.943 3.880 -4.706 1.00 1.00 H new ATOM 0 HG22 ILE A 15 1.729 5.427 -4.312 1.00 1.00 H new ATOM 0 HG23 ILE A 15 2.101 3.971 -3.358 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -1.363 1.761 -3.182 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -1.715 3.248 -4.095 1.00 1.00 H new ATOM 0 HD13 ILE A 15 -0.124 2.465 -4.249 1.00 1.00 H new ATOM 215 N CYS A 16 0.164 4.308 0.120 1.00 1.00 N ATOM 216 CA CYS A 16 -0.535 3.925 1.344 1.00 1.00 C ATOM 217 C CYS A 16 0.201 4.409 2.591 1.00 1.00 C ATOM 218 O CYS A 16 -0.271 4.212 3.708 1.00 1.00 O ATOM 219 CB CYS A 16 -0.668 2.407 1.394 1.00 1.00 C ATOM 220 SG CYS A 16 -1.714 1.849 0.026 1.00 1.00 S ATOM 0 H CYS A 16 0.853 3.629 -0.203 1.00 1.00 H new ATOM 0 HA CYS A 16 -1.519 4.394 1.331 1.00 1.00 H new ATOM 0 HB2 CYS A 16 0.316 1.942 1.327 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -1.101 2.100 2.346 1.00 1.00 H new HETATM 225 N NH2 A 17 1.336 5.023 2.477 1.00 1.00 N TER 228 NH2 A 17