USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 58 hydrogens (17 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 3 CGU HN2 : A 3 CGU N : A 2 GLU C :(H bumps) USER MOD NoAdj-H: A 3 CGU H : A 3 CGU N : A 2 GLU C :(H bumps) USER MOD NoAdj-H: A 4 CGU HN2 : A 4 CGU N : A 3 CGU C :(H bumps) USER MOD NoAdj-H: A 4 CGU H : A 4 CGU N : A 3 CGU C :(H bumps) USER MOD NoAdj-H: A 7 CGU HN2 : A 7 CGU N : A 6 SER C :(H bumps) USER MOD NoAdj-H: A 7 CGU H : A 7 CGU N : A 6 SER C :(H bumps) USER MOD Set 1.1: A 4 CGUOE22 : rot 152:sc= -0.636! USER MOD Set 1.2: A 7 CGUOE12 : rot 150:sc= 0 USER MOD Set 2.1: A 1 GLY N :NH3+ 128:sc= 0.0758 (180deg=-0.0371) USER MOD Set 2.2: A 4 CGUOE12 : rot 165:sc= 0.00575 USER MOD Single : A 3 CGUOE12 : rot 42:sc= 0.0066 USER MOD Single : A 3 CGUOE22 : rot 165:sc= -0.0147 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -69:sc= 0.803 USER MOD Single : A 7 CGUOE22 : rot 165:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 26.390 -3.476 -1.323 1.00 0.00 N ATOM 2 CA GLY A 1 26.805 -3.492 -2.755 1.00 0.00 C ATOM 3 C GLY A 1 26.561 -4.878 -3.340 1.00 0.00 C ATOM 4 O GLY A 1 26.524 -5.871 -2.614 1.00 0.00 O ATOM 0 H1 GLY A 1 27.168 -3.106 -0.740 1.00 0.00 H new ATOM 0 H2 GLY A 1 25.554 -2.868 -1.211 1.00 0.00 H new ATOM 0 H3 GLY A 1 26.159 -4.443 -1.018 1.00 0.00 H new ATOM 0 HA2 GLY A 1 26.243 -2.745 -3.316 1.00 0.00 H new ATOM 0 HA3 GLY A 1 27.859 -3.229 -2.842 1.00 0.00 H new ATOM 10 N GLU A 2 26.394 -4.938 -4.657 1.00 0.00 N ATOM 11 CA GLU A 2 26.155 -6.211 -5.329 1.00 0.00 C ATOM 12 C GLU A 2 27.385 -7.106 -5.236 1.00 0.00 C ATOM 13 O GLU A 2 27.271 -8.320 -5.062 1.00 0.00 O ATOM 14 CB GLU A 2 25.810 -5.967 -6.800 1.00 0.00 C ATOM 15 CG GLU A 2 24.473 -5.232 -6.896 1.00 0.00 C ATOM 16 CD GLU A 2 23.343 -6.132 -6.408 1.00 0.00 C ATOM 17 OE1 GLU A 2 23.227 -7.265 -6.932 1.00 0.00 O ATOM 18 OE2 GLU A 2 22.589 -5.696 -5.509 1.00 0.00 O ATOM 0 H GLU A 2 26.419 -4.128 -5.276 1.00 0.00 H new ATOM 0 HA GLU A 2 25.320 -6.709 -4.837 1.00 0.00 H new ATOM 0 HB2 GLU A 2 26.595 -5.379 -7.276 1.00 0.00 H new ATOM 0 HB3 GLU A 2 25.754 -6.916 -7.334 1.00 0.00 H new ATOM 0 HG2 GLU A 2 24.506 -4.321 -6.298 1.00 0.00 H new ATOM 0 HG3 GLU A 2 24.288 -4.930 -7.927 1.00 0.00 H new HETATM 25 N CGU A 3 28.563 -6.499 -5.351 1.00 0.00 N HETATM 26 CA CGU A 3 29.809 -7.251 -5.277 1.00 0.00 C HETATM 27 C CGU A 3 30.365 -7.228 -3.856 1.00 0.00 C HETATM 28 O CGU A 3 31.108 -8.122 -3.455 1.00 0.00 O HETATM 29 CB CGU A 3 30.837 -6.655 -6.240 1.00 0.00 C HETATM 30 CG CGU A 3 30.751 -5.129 -6.198 1.00 0.00 C HETATM 31 CD1 CGU A 3 32.058 -4.532 -6.713 1.00 0.00 C HETATM 32 CD2 CGU A 3 29.562 -4.664 -7.036 1.00 0.00 C HETATM 33 OE11 CGU A 3 32.557 -3.576 -6.078 1.00 0.00 O HETATM 34 OE12 CGU A 3 32.563 -5.028 -7.747 1.00 0.00 O HETATM 35 OE21 CGU A 3 28.695 -3.954 -6.482 1.00 0.00 O HETATM 36 OE22 CGU A 3 29.517 -5.017 -8.237 1.00 0.00 O HETATM 0 HE22 CGU A 3 28.615 -4.865 -8.589 1.00 0.00 H new HETATM 0 HE12 CGU A 3 31.856 -5.213 -8.400 1.00 0.00 H new HETATM 0 HG CGU A 3 30.601 -4.790 -5.173 1.00 0.00 H new HETATM 0 HB3 CGU A 3 31.840 -6.981 -5.965 1.00 0.00 H new HETATM 0 HB2 CGU A 3 30.652 -7.012 -7.253 1.00 0.00 H new HETATM 0 HA CGU A 3 29.605 -8.284 -5.558 1.00 0.00 H new HETATM 42 N CGU A 4 29.998 -6.198 -3.100 1.00 0.00 N HETATM 43 CA CGU A 4 30.467 -6.068 -1.724 1.00 0.00 C HETATM 44 C CGU A 4 29.886 -7.178 -0.854 1.00 0.00 C HETATM 45 O CGU A 4 30.531 -7.645 0.085 1.00 0.00 O HETATM 46 CB CGU A 4 30.056 -4.707 -1.159 1.00 0.00 C HETATM 47 CG CGU A 4 30.587 -3.596 -2.069 1.00 0.00 C HETATM 48 CD1 CGU A 4 30.044 -2.252 -1.596 1.00 0.00 C HETATM 49 CD2 CGU A 4 32.111 -3.612 -2.051 1.00 0.00 C HETATM 50 OE11 CGU A 4 30.322 -1.236 -2.273 1.00 0.00 O HETATM 51 OE12 CGU A 4 29.347 -2.230 -0.556 1.00 0.00 O HETATM 52 OE21 CGU A 4 32.715 -3.102 -3.023 1.00 0.00 O HETATM 53 OE22 CGU A 4 32.686 -4.133 -1.068 1.00 0.00 O HETATM 0 HE22 CGU A 4 33.558 -4.482 -1.346 1.00 0.00 H new HETATM 0 HE12 CGU A 4 29.267 -1.308 -0.235 1.00 0.00 H new HETATM 0 HG CGU A 4 30.255 -3.759 -3.094 1.00 0.00 H new HETATM 0 HB3 CGU A 4 28.970 -4.644 -1.086 1.00 0.00 H new HETATM 0 HB2 CGU A 4 30.451 -4.586 -0.150 1.00 0.00 H new HETATM 0 HA CGU A 4 31.554 -6.150 -1.721 1.00 0.00 H new ATOM 59 N TYR A 5 28.664 -7.594 -1.173 1.00 0.00 N ATOM 60 CA TYR A 5 28.007 -8.650 -0.411 1.00 0.00 C ATOM 61 C TYR A 5 28.822 -9.939 -0.464 1.00 0.00 C ATOM 62 O TYR A 5 29.003 -10.612 0.550 1.00 0.00 O ATOM 63 CB TYR A 5 26.607 -8.906 -0.975 1.00 0.00 C ATOM 64 CG TYR A 5 25.972 -10.060 -0.239 1.00 0.00 C ATOM 65 CD1 TYR A 5 25.418 -9.860 1.031 1.00 0.00 C ATOM 66 CD2 TYR A 5 25.938 -11.332 -0.825 1.00 0.00 C ATOM 67 CE1 TYR A 5 24.826 -10.930 1.713 1.00 0.00 C ATOM 68 CE2 TYR A 5 25.349 -12.402 -0.141 1.00 0.00 C ATOM 69 CZ TYR A 5 24.792 -12.202 1.128 1.00 0.00 C ATOM 70 OH TYR A 5 24.212 -13.257 1.802 1.00 0.00 O ATOM 0 H TYR A 5 28.113 -7.220 -1.946 1.00 0.00 H new ATOM 0 HA TYR A 5 27.928 -8.327 0.627 1.00 0.00 H new ATOM 0 HB2 TYR A 5 25.992 -8.012 -0.871 1.00 0.00 H new ATOM 0 HB3 TYR A 5 26.668 -9.129 -2.040 1.00 0.00 H new ATOM 0 HD1 TYR A 5 25.447 -8.880 1.485 1.00 0.00 H new ATOM 0 HD2 TYR A 5 26.366 -11.487 -1.804 1.00 0.00 H new ATOM 0 HE1 TYR A 5 24.395 -10.774 2.691 1.00 0.00 H new ATOM 0 HE2 TYR A 5 25.324 -13.383 -0.593 1.00 0.00 H new ATOM 0 HH TYR A 5 24.272 -14.068 1.255 1.00 0.00 H new ATOM 80 N SER A 6 29.312 -10.273 -1.654 1.00 0.00 N ATOM 81 CA SER A 6 30.103 -11.487 -1.829 1.00 0.00 C ATOM 82 C SER A 6 31.328 -11.463 -0.922 1.00 0.00 C ATOM 83 O SER A 6 31.733 -12.492 -0.381 1.00 0.00 O ATOM 84 CB SER A 6 30.545 -11.615 -3.286 1.00 0.00 C ATOM 85 OG SER A 6 31.330 -10.484 -3.640 1.00 0.00 O ATOM 0 H SER A 6 29.177 -9.726 -2.504 1.00 0.00 H new ATOM 0 HA SER A 6 29.485 -12.344 -1.561 1.00 0.00 H new ATOM 0 HB2 SER A 6 31.121 -12.530 -3.424 1.00 0.00 H new ATOM 0 HB3 SER A 6 29.674 -11.686 -3.937 1.00 0.00 H new ATOM 0 HG SER A 6 30.761 -9.687 -3.669 1.00 0.00 H new HETATM 91 N CGU A 7 31.916 -10.283 -0.759 1.00 0.00 N HETATM 92 CA CGU A 7 33.095 -10.137 0.085 1.00 0.00 C HETATM 93 C CGU A 7 32.793 -10.592 1.510 1.00 0.00 C HETATM 94 O CGU A 7 33.601 -11.276 2.137 1.00 0.00 O HETATM 95 CB CGU A 7 33.549 -8.675 0.101 1.00 0.00 C HETATM 96 CG CGU A 7 33.752 -8.189 -1.334 1.00 0.00 C HETATM 97 CD1 CGU A 7 34.094 -6.701 -1.324 1.00 0.00 C HETATM 98 CD2 CGU A 7 34.856 -9.006 -1.997 1.00 0.00 C HETATM 99 OE11 CGU A 7 33.791 -6.022 -2.332 1.00 0.00 O HETATM 100 OE12 CGU A 7 34.662 -6.236 -0.311 1.00 0.00 O HETATM 101 OE21 CGU A 7 34.520 -9.967 -2.725 1.00 0.00 O HETATM 102 OE22 CGU A 7 36.043 -8.673 -1.781 1.00 0.00 O HETATM 0 HE22 CGU A 7 36.642 -9.399 -2.056 1.00 0.00 H new HETATM 0 HE12 CGU A 7 35.235 -5.485 -0.573 1.00 0.00 H new HETATM 0 HG CGU A 7 32.835 -8.325 -1.908 1.00 0.00 H new HETATM 0 HB3 CGU A 7 32.805 -8.057 0.604 1.00 0.00 H new HETATM 0 HB2 CGU A 7 34.477 -8.577 0.664 1.00 0.00 H new HETATM 0 HA CGU A 7 33.890 -10.760 -0.324 1.00 0.00 H new ATOM 108 N ALA A 8 31.624 -10.206 2.013 1.00 0.00 N ATOM 109 CA ALA A 8 31.225 -10.582 3.364 1.00 0.00 C ATOM 110 C ALA A 8 31.081 -12.096 3.479 1.00 0.00 C ATOM 111 O ALA A 8 31.475 -12.694 4.481 1.00 0.00 O ATOM 112 CB ALA A 8 29.898 -9.913 3.722 1.00 0.00 C ATOM 0 H ALA A 8 30.942 -9.638 1.510 1.00 0.00 H new ATOM 0 HA ALA A 8 31.998 -10.249 4.056 1.00 0.00 H new ATOM 0 HB1 ALA A 8 29.607 -10.199 4.733 1.00 0.00 H new ATOM 0 HB2 ALA A 8 30.011 -8.830 3.670 1.00 0.00 H new ATOM 0 HB3 ALA A 8 29.128 -10.232 3.019 1.00 0.00 H new ATOM 118 N ILE A 9 30.513 -12.711 2.447 1.00 0.00 N ATOM 119 CA ILE A 9 30.321 -14.156 2.443 1.00 0.00 C ATOM 120 C ILE A 9 31.592 -14.864 1.982 1.00 0.00 C ATOM 121 O ILE A 9 32.264 -15.522 2.775 1.00 0.00 O ATOM 122 CB ILE A 9 29.163 -14.527 1.517 1.00 0.00 C ATOM 123 CG1 ILE A 9 27.969 -13.613 1.805 1.00 0.00 C ATOM 124 CG2 ILE A 9 28.759 -15.983 1.759 1.00 0.00 C ATOM 125 CD1 ILE A 9 27.653 -13.646 3.303 1.00 0.00 C ATOM 0 H ILE A 9 30.180 -12.235 1.608 1.00 0.00 H new ATOM 0 HA ILE A 9 30.089 -14.475 3.459 1.00 0.00 H new ATOM 0 HB ILE A 9 29.475 -14.405 0.480 1.00 0.00 H new ATOM 0 HG12 ILE A 9 28.194 -12.593 1.492 1.00 0.00 H new ATOM 0 HG13 ILE A 9 27.101 -13.939 1.232 1.00 0.00 H new ATOM 0 HG21 ILE A 9 27.933 -16.246 1.098 1.00 0.00 H new ATOM 0 HG22 ILE A 9 29.609 -16.635 1.556 1.00 0.00 H new ATOM 0 HG23 ILE A 9 28.447 -16.106 2.796 1.00 0.00 H new ATOM 0 HD11 ILE A 9 26.803 -12.996 3.510 1.00 0.00 H new ATOM 0 HD12 ILE A 9 27.411 -14.666 3.601 1.00 0.00 H new ATOM 0 HD13 ILE A 9 28.520 -13.300 3.865 1.00 0.00 H new HETATM 137 N NH2 A 10 31.960 -14.770 0.733 1.00 0.00 N TER 140 NH2 A 10