USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 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 HN2 : A 2 ABA N : A 1 GLY C :(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 HG2 : A 8 ABA CG : A 2 ABA CG :(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+ -107:sc= 0.0512 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0585 USER MOD Single : A 9 ASN : amide:sc= -3.26! C(o=-3.3!,f=-4.5!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS :FLIP no HD1:sc= -1.04 F(o=-2.4,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.286 1.511 -2.432 1.00 1.00 N ATOM 2 CA GLY A 1 -6.803 1.608 -2.506 1.00 1.00 C ATOM 3 C GLY A 1 -6.174 0.696 -1.457 1.00 1.00 C ATOM 4 O GLY A 1 -6.761 0.452 -0.401 1.00 1.00 O ATOM 0 H1 GLY A 1 -8.640 0.974 -3.249 1.00 1.00 H new ATOM 0 H2 GLY A 1 -8.559 1.025 -1.554 1.00 1.00 H new ATOM 0 H3 GLY A 1 -8.697 2.466 -2.441 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -6.460 1.324 -3.501 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -6.488 2.638 -2.342 1.00 1.00 H new HETATM 10 N ABA A 2 -4.974 0.199 -1.748 1.00 1.00 N HETATM 11 CA ABA A 2 -4.265 -0.683 -0.816 1.00 1.00 C HETATM 12 C ABA A 2 -3.912 0.060 0.480 1.00 1.00 C HETATM 13 O ABA A 2 -2.748 0.162 0.862 1.00 1.00 O HETATM 14 CB ABA A 2 -2.986 -1.212 -1.489 1.00 1.00 C HETATM 15 CG ABA A 2 -2.936 -2.669 -1.438 1.00 1.00 C HETATM 0 HG3 ABA A 2 -3.801 -3.081 -1.957 1.00 1.00 H new HETATM 0 HG2 ABA A 2 -2.946 -2.997 -0.399 1.00 1.00 H new HETATM 0 HB3 ABA A 2 -2.110 -0.796 -0.991 1.00 1.00 H new HETATM 0 HB2 ABA A 2 -2.952 -0.879 -2.526 1.00 1.00 H new HETATM 0 HA ABA A 2 -4.915 -1.519 -0.558 1.00 1.00 H new ATOM 21 N CYS A 3 -4.932 0.584 1.150 1.00 1.00 N ATOM 22 CA CYS A 3 -4.727 1.324 2.400 1.00 1.00 C ATOM 23 C CYS A 3 -4.760 0.389 3.607 1.00 1.00 C ATOM 24 O CYS A 3 -4.065 0.614 4.599 1.00 1.00 O ATOM 25 CB CYS A 3 -5.815 2.388 2.560 1.00 1.00 C ATOM 26 SG CYS A 3 -5.076 4.035 2.406 1.00 1.00 S ATOM 0 H CYS A 3 -5.906 0.514 0.855 1.00 1.00 H new ATOM 0 HA CYS A 3 -3.746 1.798 2.352 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -6.586 2.251 1.802 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -6.300 2.285 3.531 1.00 1.00 H new ATOM 31 N SER A 4 -5.590 -0.642 3.522 1.00 1.00 N ATOM 32 CA SER A 4 -5.739 -1.606 4.620 1.00 1.00 C ATOM 33 C SER A 4 -4.968 -2.903 4.352 1.00 1.00 C ATOM 34 O SER A 4 -4.935 -3.792 5.204 1.00 1.00 O ATOM 35 CB SER A 4 -7.219 -1.939 4.804 1.00 1.00 C ATOM 36 OG SER A 4 -7.941 -1.494 3.658 1.00 1.00 O ATOM 0 H SER A 4 -6.173 -0.838 2.708 1.00 1.00 H new ATOM 0 HA SER A 4 -5.330 -1.148 5.521 1.00 1.00 H new ATOM 0 HB2 SER A 4 -7.349 -3.013 4.938 1.00 1.00 H new ATOM 0 HB3 SER A 4 -7.604 -1.457 5.702 1.00 1.00 H new ATOM 0 HG SER A 4 -8.892 -1.706 3.768 1.00 1.00 H new ATOM 42 N ASP A 5 -4.366 -3.020 3.172 1.00 1.00 N ATOM 43 CA ASP A 5 -3.625 -4.234 2.828 1.00 1.00 C ATOM 44 C ASP A 5 -2.106 -4.015 2.880 1.00 1.00 C ATOM 45 O ASP A 5 -1.510 -3.447 1.957 1.00 1.00 O ATOM 46 CB ASP A 5 -4.032 -4.709 1.431 1.00 1.00 C ATOM 47 CG ASP A 5 -3.816 -6.206 1.299 1.00 1.00 C ATOM 48 OD1 ASP A 5 -2.839 -6.697 1.836 1.00 1.00 O ATOM 49 OD2 ASP A 5 -4.632 -6.843 0.662 1.00 1.00 O ATOM 0 H ASP A 5 -4.374 -2.303 2.447 1.00 1.00 H new ATOM 0 HA ASP A 5 -3.874 -4.995 3.568 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -5.079 -4.468 1.249 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -3.448 -4.183 0.676 1.00 1.00 H new ATOM 54 N PRO A 6 -1.468 -4.478 3.924 1.00 1.00 N ATOM 55 CA PRO A 6 0.007 -4.351 4.077 1.00 1.00 C ATOM 56 C PRO A 6 0.749 -5.304 3.140 1.00 1.00 C ATOM 57 O PRO A 6 1.969 -5.226 2.994 1.00 1.00 O ATOM 58 CB PRO A 6 0.250 -4.714 5.544 1.00 1.00 C ATOM 59 CG PRO A 6 -0.885 -5.607 5.918 1.00 1.00 C ATOM 60 CD PRO A 6 -2.080 -5.172 5.068 1.00 1.00 C ATOM 0 HA PRO A 6 0.372 -3.356 3.822 1.00 1.00 H new ATOM 0 HB2 PRO A 6 1.207 -5.219 5.671 1.00 1.00 H new ATOM 0 HB3 PRO A 6 0.274 -3.823 6.172 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -0.635 -6.651 5.730 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -1.113 -5.520 6.980 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -2.673 -6.028 4.745 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -2.747 -4.513 5.624 1.00 1.00 H new ATOM 68 N ARG A 7 -0.003 -6.197 2.498 1.00 1.00 N ATOM 69 CA ARG A 7 0.588 -7.159 1.567 1.00 1.00 C ATOM 70 C ARG A 7 0.703 -6.544 0.172 1.00 1.00 C ATOM 71 O ARG A 7 1.718 -6.700 -0.509 1.00 1.00 O ATOM 72 CB ARG A 7 -0.270 -8.431 1.519 1.00 1.00 C ATOM 73 CG ARG A 7 0.445 -9.513 0.700 1.00 1.00 C ATOM 74 CD ARG A 7 -0.125 -10.888 1.052 1.00 1.00 C ATOM 75 NE ARG A 7 0.458 -11.352 2.312 1.00 1.00 N ATOM 76 CZ ARG A 7 0.565 -12.636 2.609 1.00 1.00 C ATOM 77 NH1 ARG A 7 0.145 -13.537 1.795 1.00 1.00 N ATOM 78 NH2 ARG A 7 1.098 -12.991 3.717 1.00 1.00 N ATOM 0 H ARG A 7 -1.015 -6.275 2.604 1.00 1.00 H new ATOM 0 HA ARG A 7 1.588 -7.419 1.914 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.457 -8.792 2.530 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -1.241 -8.209 1.075 1.00 1.00 H new ATOM 0 HG2 ARG A 7 0.319 -9.319 -0.365 1.00 1.00 H new ATOM 0 HG3 ARG A 7 1.515 -9.489 0.904 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -1.210 -10.832 1.140 1.00 1.00 H new ATOM 0 HD3 ARG A 7 0.093 -11.599 0.255 1.00 1.00 H new ATOM 0 HE ARG A 7 0.793 -10.661 2.984 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -0.277 -13.265 0.907 1.00 1.00 H new ATOM 0 HH12 ARG A 7 0.234 -14.524 2.037 1.00 1.00 H new ATOM 0 HH21 ARG A 7 1.439 -12.284 4.368 1.00 1.00 H new ATOM 0 HH22 ARG A 7 1.182 -13.981 3.949 1.00 1.00 H new HETATM 92 N ABA A 8 -0.342 -5.836 -0.244 1.00 1.00 N HETATM 93 CA ABA A 8 -0.347 -5.190 -1.554 1.00 1.00 C HETATM 94 C ABA A 8 0.600 -3.987 -1.556 1.00 1.00 C HETATM 95 O ABA A 8 1.176 -3.631 -2.585 1.00 1.00 O HETATM 96 CB ABA A 8 -1.780 -4.749 -1.902 1.00 1.00 C HETATM 97 CG ABA A 8 -1.866 -3.295 -1.935 1.00 1.00 C HETATM 0 HG3 ABA A 8 -1.181 -2.907 -2.689 1.00 1.00 H new HETATM 0 HB3 ABA A 8 -2.479 -5.145 -1.165 1.00 1.00 H new HETATM 0 HB2 ABA A 8 -2.070 -5.160 -2.869 1.00 1.00 H new HETATM 0 HA ABA A 8 0.000 -5.898 -2.306 1.00 1.00 H new ATOM 103 N ASN A 9 0.727 -3.362 -0.391 1.00 1.00 N ATOM 104 CA ASN A 9 1.581 -2.185 -0.226 1.00 1.00 C ATOM 105 C ASN A 9 2.963 -2.390 -0.857 1.00 1.00 C ATOM 106 O ASN A 9 3.550 -3.469 -0.761 1.00 1.00 O ATOM 107 CB ASN A 9 1.722 -1.882 1.276 1.00 1.00 C ATOM 108 CG ASN A 9 3.153 -1.488 1.628 1.00 1.00 C ATOM 109 OD1 ASN A 9 3.413 -0.341 1.978 1.00 1.00 O ATOM 110 ND2 ASN A 9 4.100 -2.371 1.563 1.00 1.00 N ATOM 0 H ASN A 9 0.247 -3.651 0.461 1.00 1.00 H new ATOM 0 HA ASN A 9 1.116 -1.343 -0.739 1.00 1.00 H new ATOM 0 HB2 ASN A 9 1.042 -1.076 1.552 1.00 1.00 H new ATOM 0 HB3 ASN A 9 1.430 -2.758 1.855 1.00 1.00 H new ATOM 0 HD21 ASN A 9 5.057 -2.111 1.802 1.00 1.00 H new ATOM 0 HD22 ASN A 9 3.888 -3.326 1.273 1.00 1.00 H new ATOM 117 N TYR A 10 3.478 -1.338 -1.491 1.00 1.00 N ATOM 118 CA TYR A 10 4.786 -1.390 -2.123 1.00 1.00 C ATOM 119 C TYR A 10 5.868 -0.907 -1.154 1.00 1.00 C ATOM 120 O TYR A 10 5.656 -0.839 0.058 1.00 1.00 O ATOM 121 CB TYR A 10 4.794 -0.513 -3.385 1.00 1.00 C ATOM 122 CG TYR A 10 3.387 -0.112 -3.765 1.00 1.00 C ATOM 123 CD1 TYR A 10 2.421 -1.093 -4.006 1.00 1.00 C ATOM 124 CD2 TYR A 10 3.052 1.241 -3.877 1.00 1.00 C ATOM 125 CE1 TYR A 10 1.120 -0.721 -4.359 1.00 1.00 C ATOM 126 CE2 TYR A 10 1.749 1.613 -4.232 1.00 1.00 C ATOM 127 CZ TYR A 10 0.784 0.631 -4.472 1.00 1.00 C ATOM 128 OH TYR A 10 -0.497 0.994 -4.822 1.00 1.00 O ATOM 0 H TYR A 10 3.004 -0.439 -1.578 1.00 1.00 H new ATOM 0 HA TYR A 10 4.996 -2.423 -2.399 1.00 1.00 H new ATOM 0 HB2 TYR A 10 5.397 0.378 -3.211 1.00 1.00 H new ATOM 0 HB3 TYR A 10 5.258 -1.056 -4.208 1.00 1.00 H new ATOM 0 HD1 TYR A 10 2.679 -2.138 -3.920 1.00 1.00 H new ATOM 0 HD2 TYR A 10 3.798 1.999 -3.690 1.00 1.00 H new ATOM 0 HE1 TYR A 10 0.374 -1.479 -4.545 1.00 1.00 H new ATOM 0 HE2 TYR A 10 1.490 2.658 -4.320 1.00 1.00 H new ATOM 0 HH TYR A 10 -0.563 1.971 -4.855 1.00 1.00 H new ATOM 138 N ASP A 11 7.020 -0.557 -1.698 1.00 1.00 N ATOM 139 CA ASP A 11 8.124 -0.070 -0.883 1.00 1.00 C ATOM 140 C ASP A 11 7.828 1.328 -0.337 1.00 1.00 C ATOM 141 O ASP A 11 8.395 1.746 0.674 1.00 1.00 O ATOM 142 CB ASP A 11 9.404 -0.046 -1.726 1.00 1.00 C ATOM 143 CG ASP A 11 10.525 -0.763 -1.001 1.00 1.00 C ATOM 144 OD1 ASP A 11 10.472 -1.974 -0.919 1.00 1.00 O ATOM 145 OD2 ASP A 11 11.430 -0.093 -0.540 1.00 1.00 O ATOM 0 H ASP A 11 7.217 -0.600 -2.698 1.00 1.00 H new ATOM 0 HA ASP A 11 8.256 -0.741 -0.034 1.00 1.00 H new ATOM 0 HB2 ASP A 11 9.222 -0.522 -2.689 1.00 1.00 H new ATOM 0 HB3 ASP A 11 9.694 0.985 -1.930 1.00 1.00 H new ATOM 150 N HIS A 12 6.935 2.035 -1.008 1.00 1.00 N ATOM 151 CA HIS A 12 6.571 3.393 -0.590 1.00 1.00 C ATOM 152 C HIS A 12 5.260 3.851 -1.239 1.00 1.00 C ATOM 153 O HIS A 12 5.258 4.699 -2.131 1.00 1.00 O ATOM 154 CB HIS A 12 7.705 4.364 -0.959 1.00 1.00 C ATOM 155 CG HIS A 12 7.999 4.280 -2.433 1.00 1.00 C ATOM 156 ND1 HIS A 12 7.404 3.578 -3.447 1.00 1.00 N flip ATOM 157 CD2 HIS A 12 9.033 4.989 -3.022 1.00 1.00 C flip ATOM 158 CE1 HIS A 12 8.054 3.842 -4.649 1.00 1.00 C flip ATOM 159 NE2 HIS A 12 9.028 4.697 -4.336 1.00 1.00 N flip ATOM 0 H HIS A 12 6.447 1.701 -1.839 1.00 1.00 H new ATOM 0 HA HIS A 12 6.423 3.388 0.490 1.00 1.00 H new ATOM 0 HB2 HIS A 12 7.422 5.383 -0.694 1.00 1.00 H new ATOM 0 HB3 HIS A 12 8.601 4.123 -0.387 1.00 1.00 H new ATOM 0 HD2 HIS A 12 9.718 5.655 -2.519 1.00 1.00 H new ATOM 0 HE1 HIS A 12 7.820 3.441 -5.624 1.00 1.00 H new ATOM 0 HE2 HIS A 12 9.689 5.083 -5.010 1.00 1.00 H new ATOM 167 N PRO A 13 4.149 3.314 -0.810 1.00 1.00 N ATOM 168 CA PRO A 13 2.814 3.688 -1.372 1.00 1.00 C ATOM 169 C PRO A 13 2.488 5.167 -1.173 1.00 1.00 C ATOM 170 O PRO A 13 1.492 5.660 -1.701 1.00 1.00 O ATOM 171 CB PRO A 13 1.818 2.814 -0.601 1.00 1.00 C ATOM 172 CG PRO A 13 2.624 1.745 0.063 1.00 1.00 C ATOM 173 CD PRO A 13 4.034 2.300 0.248 1.00 1.00 C ATOM 0 HA PRO A 13 2.783 3.530 -2.450 1.00 1.00 H new ATOM 0 HB2 PRO A 13 1.272 3.404 0.136 1.00 1.00 H new ATOM 0 HB3 PRO A 13 1.078 2.381 -1.274 1.00 1.00 H new ATOM 0 HG2 PRO A 13 2.187 1.473 1.024 1.00 1.00 H new ATOM 0 HG3 PRO A 13 2.642 0.841 -0.546 1.00 1.00 H new ATOM 0 HD2 PRO A 13 4.166 2.737 1.238 1.00 1.00 H new ATOM 0 HD3 PRO A 13 4.789 1.521 0.140 1.00 1.00 H new ATOM 181 N GLU A 14 3.318 5.865 -0.402 1.00 1.00 N ATOM 182 CA GLU A 14 3.093 7.285 -0.132 1.00 1.00 C ATOM 183 C GLU A 14 1.689 7.493 0.441 1.00 1.00 C ATOM 184 O GLU A 14 0.809 8.040 -0.227 1.00 1.00 O ATOM 185 CB GLU A 14 3.255 8.095 -1.424 1.00 1.00 C ATOM 186 CG GLU A 14 4.742 8.186 -1.807 1.00 1.00 C ATOM 187 CD GLU A 14 5.422 9.365 -1.115 1.00 1.00 C ATOM 188 OE1 GLU A 14 4.784 10.386 -0.949 1.00 1.00 O ATOM 189 OE2 GLU A 14 6.582 9.233 -0.776 1.00 1.00 O ATOM 0 H GLU A 14 4.148 5.475 0.045 1.00 1.00 H new ATOM 0 HA GLU A 14 3.828 7.627 0.597 1.00 1.00 H new ATOM 0 HB2 GLU A 14 2.692 7.625 -2.230 1.00 1.00 H new ATOM 0 HB3 GLU A 14 2.844 9.096 -1.289 1.00 1.00 H new ATOM 0 HG2 GLU A 14 5.248 7.260 -1.533 1.00 1.00 H new ATOM 0 HG3 GLU A 14 4.836 8.293 -2.888 1.00 1.00 H new ATOM 196 N ILE A 15 1.485 7.038 1.677 1.00 1.00 N ATOM 197 CA ILE A 15 0.184 7.163 2.338 1.00 1.00 C ATOM 198 C ILE A 15 -0.960 6.926 1.344 1.00 1.00 C ATOM 199 O ILE A 15 -1.744 7.828 1.044 1.00 1.00 O ATOM 200 CB ILE A 15 0.060 8.551 2.969 1.00 1.00 C ATOM 201 CG1 ILE A 15 1.276 8.823 3.863 1.00 1.00 C ATOM 202 CG2 ILE A 15 -1.212 8.628 3.819 1.00 1.00 C ATOM 203 CD1 ILE A 15 1.374 7.753 4.955 1.00 1.00 C ATOM 0 H ILE A 15 2.201 6.580 2.241 1.00 1.00 H new ATOM 0 HA ILE A 15 0.114 6.405 3.118 1.00 1.00 H new ATOM 0 HB ILE A 15 0.012 9.296 2.174 1.00 1.00 H new ATOM 0 HG12 ILE A 15 2.186 8.826 3.263 1.00 1.00 H new ATOM 0 HG13 ILE A 15 1.190 9.810 4.317 1.00 1.00 H new ATOM 0 HG21 ILE A 15 -1.292 9.620 4.265 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -2.082 8.441 3.190 1.00 1.00 H new ATOM 0 HG23 ILE A 15 -1.168 7.878 4.609 1.00 1.00 H new ATOM 0 HD11 ILE A 15 2.240 7.954 5.585 1.00 1.00 H new ATOM 0 HD12 ILE A 15 0.470 7.771 5.564 1.00 1.00 H new ATOM 0 HD13 ILE A 15 1.481 6.771 4.494 1.00 1.00 H new ATOM 215 N CYS A 16 -1.036 5.703 0.832 1.00 1.00 N ATOM 216 CA CYS A 16 -2.069 5.330 -0.136 1.00 1.00 C ATOM 217 C CYS A 16 -1.871 6.064 -1.456 1.00 1.00 C ATOM 218 O CYS A 16 -2.213 7.235 -1.583 1.00 1.00 O ATOM 219 CB CYS A 16 -3.455 5.641 0.417 1.00 1.00 C ATOM 220 SG CYS A 16 -4.436 4.120 0.491 1.00 1.00 S ATOM 0 H CYS A 16 -0.393 4.948 1.070 1.00 1.00 H new ATOM 0 HA CYS A 16 -1.985 4.258 -0.315 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -3.371 6.080 1.411 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -3.953 6.376 -0.215 1.00 1.00 H new HETATM 225 N NH2 A 17 -1.334 5.437 -2.444 1.00 1.00 N TER 228 NH2 A 17