USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=8 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 CGUOE12 : rot 165:sc= 0 USER MOD Single : A 3 CGUOE22 : rot -130:sc= -1.22! USER MOD Single : A 4 CGUOE12 : rot -63:sc= 1.04 USER MOD Single : A 4 CGUOE22 : rot 121:sc= 0.634 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -97:sc= 0.0298 USER MOD Single : A 7 CGUOE12 : rot 165:sc= 0 USER MOD Single : A 7 CGUOE22 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 27.205 -2.445 -0.071 1.00 0.00 N ATOM 2 CA GLY A 1 27.759 -2.658 -1.439 1.00 0.00 C ATOM 3 C GLY A 1 27.223 -3.969 -2.006 1.00 0.00 C ATOM 4 O GLY A 1 27.376 -5.027 -1.397 1.00 0.00 O ATOM 0 H1 GLY A 1 27.570 -1.551 0.316 1.00 0.00 H new ATOM 0 H2 GLY A 1 26.167 -2.403 -0.119 1.00 0.00 H new ATOM 0 H3 GLY A 1 27.491 -3.232 0.546 1.00 0.00 H new ATOM 0 HA2 GLY A 1 27.482 -1.828 -2.089 1.00 0.00 H new ATOM 0 HA3 GLY A 1 28.848 -2.684 -1.402 1.00 0.00 H new ATOM 10 N GLU A 2 26.596 -3.888 -3.174 1.00 0.00 N ATOM 11 CA GLU A 2 26.042 -5.075 -3.816 1.00 0.00 C ATOM 12 C GLU A 2 27.155 -6.023 -4.247 1.00 0.00 C ATOM 13 O GLU A 2 27.004 -7.242 -4.183 1.00 0.00 O ATOM 14 CB GLU A 2 25.214 -4.669 -5.036 1.00 0.00 C ATOM 15 CG GLU A 2 24.006 -3.847 -4.586 1.00 0.00 C ATOM 16 CD GLU A 2 23.024 -4.736 -3.827 1.00 0.00 C ATOM 17 OE1 GLU A 2 23.222 -5.972 -3.839 1.00 0.00 O ATOM 18 OE2 GLU A 2 22.073 -4.183 -3.231 1.00 0.00 O ATOM 0 H GLU A 2 26.459 -3.020 -3.693 1.00 0.00 H new ATOM 0 HA GLU A 2 25.404 -5.588 -3.097 1.00 0.00 H new ATOM 0 HB2 GLU A 2 25.826 -4.088 -5.726 1.00 0.00 H new ATOM 0 HB3 GLU A 2 24.882 -5.557 -5.575 1.00 0.00 H new ATOM 0 HG2 GLU A 2 24.332 -3.025 -3.949 1.00 0.00 H new ATOM 0 HG3 GLU A 2 23.514 -3.404 -5.452 1.00 0.00 H new HETATM 25 N CGU A 3 28.273 -5.454 -4.685 1.00 0.00 N HETATM 26 CA CGU A 3 29.406 -6.259 -5.129 1.00 0.00 C HETATM 27 C CGU A 3 30.214 -6.753 -3.934 1.00 0.00 C HETATM 28 O CGU A 3 30.951 -7.734 -4.032 1.00 0.00 O HETATM 29 CB CGU A 3 30.305 -5.433 -6.051 1.00 0.00 C HETATM 30 CG CGU A 3 30.264 -3.966 -5.622 1.00 0.00 C HETATM 31 CD1 CGU A 3 31.535 -3.264 -6.090 1.00 0.00 C HETATM 32 CD2 CGU A 3 29.021 -3.302 -6.202 1.00 0.00 C HETATM 33 OE11 CGU A 3 32.452 -3.092 -5.257 1.00 0.00 O HETATM 34 OE12 CGU A 3 31.597 -2.897 -7.287 1.00 0.00 O HETATM 35 OE21 CGU A 3 28.905 -2.062 -6.080 1.00 0.00 O HETATM 36 OE22 CGU A 3 28.177 -4.031 -6.775 1.00 0.00 O HETATM 0 HE22 CGU A 3 27.957 -3.650 -7.651 1.00 0.00 H new HETATM 0 HE12 CGU A 3 32.337 -2.264 -7.397 1.00 0.00 H new HETATM 0 HG CGU A 3 30.214 -3.895 -4.535 1.00 0.00 H new HETATM 0 HB3 CGU A 3 31.328 -5.807 -6.009 1.00 0.00 H new HETATM 0 HB2 CGU A 3 29.972 -5.530 -7.084 1.00 0.00 H new HETATM 0 HA CGU A 3 29.023 -7.121 -5.674 1.00 0.00 H new HETATM 42 N CGU A 4 30.070 -6.066 -2.805 1.00 0.00 N HETATM 43 CA CGU A 4 30.791 -6.446 -1.596 1.00 0.00 C HETATM 44 C CGU A 4 30.057 -7.563 -0.862 1.00 0.00 C HETATM 45 O CGU A 4 30.545 -8.087 0.139 1.00 0.00 O HETATM 46 CB CGU A 4 30.934 -5.234 -0.672 1.00 0.00 C HETATM 47 CG CGU A 4 31.447 -4.037 -1.473 1.00 0.00 C HETATM 48 CD1 CGU A 4 31.607 -2.836 -0.548 1.00 0.00 C HETATM 49 CD2 CGU A 4 32.770 -4.401 -2.140 1.00 0.00 C HETATM 50 OE11 CGU A 4 30.733 -2.649 0.330 1.00 0.00 O HETATM 51 OE12 CGU A 4 32.603 -2.095 -0.713 1.00 0.00 O HETATM 52 OE21 CGU A 4 32.732 -5.094 -3.183 1.00 0.00 O HETATM 53 OE22 CGU A 4 33.827 -3.988 -1.612 1.00 0.00 O HETATM 0 HE22 CGU A 4 34.397 -4.751 -1.382 1.00 0.00 H new HETATM 0 HE12 CGU A 4 33.422 -2.607 -0.550 1.00 0.00 H new HETATM 0 HG CGU A 4 30.732 -3.774 -2.252 1.00 0.00 H new HETATM 0 HB3 CGU A 4 29.973 -4.995 -0.217 1.00 0.00 H new HETATM 0 HB2 CGU A 4 31.623 -5.463 0.141 1.00 0.00 H new HETATM 0 HA CGU A 4 31.780 -6.804 -1.883 1.00 0.00 H new ATOM 59 N TYR A 5 28.883 -7.924 -1.368 1.00 0.00 N ATOM 60 CA TYR A 5 28.089 -8.982 -0.755 1.00 0.00 C ATOM 61 C TYR A 5 28.845 -10.304 -0.782 1.00 0.00 C ATOM 62 O TYR A 5 28.876 -11.033 0.210 1.00 0.00 O ATOM 63 CB TYR A 5 26.760 -9.134 -1.496 1.00 0.00 C ATOM 64 CG TYR A 5 25.966 -10.265 -0.883 1.00 0.00 C ATOM 65 CD1 TYR A 5 25.300 -10.072 0.333 1.00 0.00 C ATOM 66 CD2 TYR A 5 25.897 -11.505 -1.531 1.00 0.00 C ATOM 67 CE1 TYR A 5 24.565 -11.118 0.901 1.00 0.00 C ATOM 68 CE2 TYR A 5 25.163 -12.551 -0.962 1.00 0.00 C ATOM 69 CZ TYR A 5 24.496 -12.358 0.253 1.00 0.00 C ATOM 70 OH TYR A 5 23.772 -13.392 0.813 1.00 0.00 O ATOM 0 H TYR A 5 28.462 -7.503 -2.196 1.00 0.00 H new ATOM 0 HA TYR A 5 27.896 -8.710 0.283 1.00 0.00 H new ATOM 0 HB2 TYR A 5 26.192 -8.205 -1.440 1.00 0.00 H new ATOM 0 HB3 TYR A 5 26.941 -9.334 -2.552 1.00 0.00 H new ATOM 0 HD1 TYR A 5 25.354 -9.116 0.832 1.00 0.00 H new ATOM 0 HD2 TYR A 5 26.410 -11.653 -2.470 1.00 0.00 H new ATOM 0 HE1 TYR A 5 24.051 -10.970 1.839 1.00 0.00 H new ATOM 0 HE2 TYR A 5 25.111 -13.508 -1.460 1.00 0.00 H new ATOM 0 HH TYR A 5 23.827 -14.181 0.234 1.00 0.00 H new ATOM 80 N SER A 6 29.451 -10.611 -1.924 1.00 0.00 N ATOM 81 CA SER A 6 30.205 -11.852 -2.069 1.00 0.00 C ATOM 82 C SER A 6 31.384 -11.879 -1.102 1.00 0.00 C ATOM 83 O SER A 6 31.640 -12.891 -0.450 1.00 0.00 O ATOM 84 CB SER A 6 30.717 -11.985 -3.502 1.00 0.00 C ATOM 85 OG SER A 6 31.700 -13.011 -3.556 1.00 0.00 O ATOM 0 H SER A 6 29.436 -10.023 -2.757 1.00 0.00 H new ATOM 0 HA SER A 6 29.543 -12.687 -1.840 1.00 0.00 H new ATOM 0 HB2 SER A 6 29.892 -12.220 -4.175 1.00 0.00 H new ATOM 0 HB3 SER A 6 31.143 -11.039 -3.838 1.00 0.00 H new ATOM 0 HG SER A 6 32.593 -12.612 -3.496 1.00 0.00 H new HETATM 91 N CGU A 7 32.097 -10.761 -1.013 1.00 0.00 N HETATM 92 CA CGU A 7 33.246 -10.668 -0.119 1.00 0.00 C HETATM 93 C CGU A 7 32.798 -10.715 1.336 1.00 0.00 C HETATM 94 O CGU A 7 33.537 -11.172 2.208 1.00 0.00 O HETATM 95 CB CGU A 7 34.007 -9.367 -0.382 1.00 0.00 C HETATM 96 CG CGU A 7 34.203 -9.185 -1.888 1.00 0.00 C HETATM 97 CD1 CGU A 7 34.992 -7.906 -2.149 1.00 0.00 C HETATM 98 CD2 CGU A 7 34.922 -10.404 -2.458 1.00 0.00 C HETATM 99 OE11 CGU A 7 34.844 -6.951 -1.354 1.00 0.00 O HETATM 100 OE12 CGU A 7 35.749 -7.876 -3.146 1.00 0.00 O HETATM 101 OE21 CGU A 7 34.322 -11.095 -3.313 1.00 0.00 O HETATM 102 OE22 CGU A 7 36.075 -10.654 -2.042 1.00 0.00 O HETATM 0 HE22 CGU A 7 36.416 -11.459 -2.486 1.00 0.00 H new HETATM 0 HE12 CGU A 7 36.003 -6.949 -3.336 1.00 0.00 H new HETATM 0 HG CGU A 7 33.236 -9.096 -2.383 1.00 0.00 H new HETATM 0 HB3 CGU A 7 33.455 -8.521 0.028 1.00 0.00 H new HETATM 0 HB2 CGU A 7 34.974 -9.391 0.121 1.00 0.00 H new HETATM 0 HA CGU A 7 33.902 -11.517 -0.311 1.00 0.00 H new ATOM 108 N ALA A 8 31.585 -10.237 1.594 1.00 0.00 N ATOM 109 CA ALA A 8 31.052 -10.226 2.951 1.00 0.00 C ATOM 110 C ALA A 8 30.913 -11.649 3.483 1.00 0.00 C ATOM 111 O ALA A 8 31.168 -11.911 4.658 1.00 0.00 O ATOM 112 CB ALA A 8 29.686 -9.538 2.969 1.00 0.00 C ATOM 0 H ALA A 8 30.957 -9.855 0.887 1.00 0.00 H new ATOM 0 HA ALA A 8 31.744 -9.677 3.589 1.00 0.00 H new ATOM 0 HB1 ALA A 8 29.294 -9.534 3.986 1.00 0.00 H new ATOM 0 HB2 ALA A 8 29.791 -8.512 2.616 1.00 0.00 H new ATOM 0 HB3 ALA A 8 28.998 -10.077 2.318 1.00 0.00 H new ATOM 118 N ILE A 9 30.507 -12.566 2.609 1.00 0.00 N ATOM 119 CA ILE A 9 30.338 -13.959 3.004 1.00 0.00 C ATOM 120 C ILE A 9 31.623 -14.744 2.761 1.00 0.00 C ATOM 121 O ILE A 9 31.873 -15.755 3.417 1.00 0.00 O ATOM 122 CB ILE A 9 29.194 -14.592 2.210 1.00 0.00 C ATOM 123 CG1 ILE A 9 29.460 -14.422 0.712 1.00 0.00 C ATOM 124 CG2 ILE A 9 27.877 -13.904 2.574 1.00 0.00 C ATOM 125 CD1 ILE A 9 28.390 -15.171 -0.085 1.00 0.00 C ATOM 0 H ILE A 9 30.291 -12.371 1.631 1.00 0.00 H new ATOM 0 HA ILE A 9 30.102 -13.989 4.068 1.00 0.00 H new ATOM 0 HB ILE A 9 29.128 -15.653 2.451 1.00 0.00 H new ATOM 0 HG12 ILE A 9 29.451 -13.364 0.448 1.00 0.00 H new ATOM 0 HG13 ILE A 9 30.449 -14.805 0.462 1.00 0.00 H new ATOM 0 HG21 ILE A 9 27.062 -14.355 2.008 1.00 0.00 H new ATOM 0 HG22 ILE A 9 27.687 -14.023 3.641 1.00 0.00 H new ATOM 0 HG23 ILE A 9 27.942 -12.843 2.333 1.00 0.00 H new ATOM 0 HD11 ILE A 9 28.579 -15.050 -1.152 1.00 0.00 H new ATOM 0 HD12 ILE A 9 28.420 -16.230 0.171 1.00 0.00 H new ATOM 0 HD13 ILE A 9 27.407 -14.767 0.157 1.00 0.00 H new HETATM 137 N NH2 A 10 32.462 -14.335 1.847 1.00 0.00 N TER 140 NH2 A 10