USER MOD reduce.3.24.130724 H: found=0, std=0, add=60, 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 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 -130:sc= 0.692 USER MOD Set 1.2: A 7 CGUOE22 : rot -90:sc= 1.26 USER MOD Single : A 1 GLY N :NH3+ -114:sc= 0.101 (180deg=0) USER MOD Single : A 3 CGUOE12 : rot 165:sc= 0 USER MOD Single : A 3 CGUOE22 : rot 180:sc= 0 USER MOD Single : A 4 CGUOE12 : rot 165:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -43:sc= 0.61 USER MOD Single : A 7 CGUOE12 : rot 58:sc= -0.0358 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 25.867 -4.052 -8.623 1.00 0.00 N ATOM 2 CA GLY A 1 25.158 -4.901 -7.623 1.00 0.00 C ATOM 3 C GLY A 1 25.947 -6.185 -7.393 1.00 0.00 C ATOM 4 O GLY A 1 26.767 -6.578 -8.221 1.00 0.00 O ATOM 0 H1 GLY A 1 26.201 -3.181 -8.164 1.00 0.00 H new ATOM 0 H2 GLY A 1 26.680 -4.574 -9.008 1.00 0.00 H new ATOM 0 H3 GLY A 1 25.215 -3.808 -9.396 1.00 0.00 H new ATOM 0 HA2 GLY A 1 25.045 -4.358 -6.685 1.00 0.00 H new ATOM 0 HA3 GLY A 1 24.155 -5.137 -7.977 1.00 0.00 H new ATOM 10 N GLU A 2 25.693 -6.834 -6.261 1.00 0.00 N ATOM 11 CA GLU A 2 26.382 -8.076 -5.934 1.00 0.00 C ATOM 12 C GLU A 2 27.890 -7.906 -6.078 1.00 0.00 C ATOM 13 O GLU A 2 28.482 -8.338 -7.066 1.00 0.00 O ATOM 14 CB GLU A 2 25.903 -9.198 -6.859 1.00 0.00 C ATOM 15 CG GLU A 2 26.528 -10.524 -6.418 1.00 0.00 C ATOM 16 CD GLU A 2 26.007 -11.660 -7.292 1.00 0.00 C ATOM 17 OE1 GLU A 2 25.353 -11.361 -8.318 1.00 0.00 O ATOM 18 OE2 GLU A 2 26.261 -12.834 -6.942 1.00 0.00 O ATOM 0 H GLU A 2 25.020 -6.523 -5.560 1.00 0.00 H new ATOM 0 HA GLU A 2 26.154 -8.335 -4.900 1.00 0.00 H new ATOM 0 HB2 GLU A 2 24.816 -9.269 -6.830 1.00 0.00 H new ATOM 0 HB3 GLU A 2 26.181 -8.978 -7.890 1.00 0.00 H new ATOM 0 HG2 GLU A 2 27.614 -10.466 -6.491 1.00 0.00 H new ATOM 0 HG3 GLU A 2 26.289 -10.719 -5.373 1.00 0.00 H new HETATM 25 N CGU A 3 28.507 -7.274 -5.084 1.00 0.00 N HETATM 26 CA CGU A 3 29.947 -7.052 -5.110 1.00 0.00 C HETATM 27 C CGU A 3 30.497 -6.929 -3.693 1.00 0.00 C HETATM 28 O CGU A 3 31.429 -7.638 -3.314 1.00 0.00 O HETATM 29 CB CGU A 3 30.265 -5.778 -5.896 1.00 0.00 C HETATM 30 CG CGU A 3 31.765 -5.721 -6.194 1.00 0.00 C HETATM 31 CD1 CGU A 3 32.114 -6.775 -7.238 1.00 0.00 C HETATM 32 CD2 CGU A 3 32.135 -4.322 -6.675 1.00 0.00 C HETATM 33 OE11 CGU A 3 32.873 -7.712 -6.898 1.00 0.00 O HETATM 34 OE12 CGU A 3 31.625 -6.653 -8.384 1.00 0.00 O HETATM 35 OE21 CGU A 3 33.336 -3.972 -6.595 1.00 0.00 O HETATM 36 OE22 CGU A 3 31.221 -3.594 -7.124 1.00 0.00 O HETATM 0 HE22 CGU A 3 31.594 -2.729 -7.393 1.00 0.00 H new HETATM 0 HE12 CGU A 3 32.105 -7.237 -9.008 1.00 0.00 H new HETATM 0 HG CGU A 3 32.336 -5.933 -5.290 1.00 0.00 H new HETATM 0 HB3 CGU A 3 29.698 -5.762 -6.827 1.00 0.00 H new HETATM 0 HB2 CGU A 3 29.964 -4.901 -5.324 1.00 0.00 H new HETATM 0 HA CGU A 3 30.418 -7.906 -5.597 1.00 0.00 H new HETATM 0 H CGU A 3 28.015 -7.326 -4.192 1.00 0.00 H new HETATM 42 N CGU A 4 29.914 -6.023 -2.914 1.00 0.00 N HETATM 43 CA CGU A 4 30.352 -5.818 -1.539 1.00 0.00 C HETATM 44 C CGU A 4 29.798 -6.911 -0.631 1.00 0.00 C HETATM 45 O CGU A 4 30.299 -7.128 0.473 1.00 0.00 O HETATM 46 CB CGU A 4 29.882 -4.449 -1.040 1.00 0.00 C HETATM 47 CG CGU A 4 30.581 -3.347 -1.835 1.00 0.00 C HETATM 48 CD1 CGU A 4 29.863 -2.020 -1.607 1.00 0.00 C HETATM 49 CD2 CGU A 4 32.044 -3.264 -1.413 1.00 0.00 C HETATM 50 OE11 CGU A 4 29.765 -1.230 -2.574 1.00 0.00 O HETATM 51 OE12 CGU A 4 29.408 -1.789 -0.464 1.00 0.00 O HETATM 52 OE21 CGU A 4 32.796 -2.485 -2.044 1.00 0.00 O HETATM 53 OE22 CGU A 4 32.421 -3.976 -0.455 1.00 0.00 O HETATM 0 HE22 CGU A 4 32.911 -3.424 0.190 1.00 0.00 H new HETATM 0 HE12 CGU A 4 29.194 -0.836 -0.383 1.00 0.00 H new HETATM 0 HG CGU A 4 30.546 -3.575 -2.900 1.00 0.00 H new HETATM 0 HB3 CGU A 4 28.801 -4.362 -1.151 1.00 0.00 H new HETATM 0 HB2 CGU A 4 30.103 -4.342 0.022 1.00 0.00 H new HETATM 0 HA CGU A 4 31.441 -5.859 -1.514 1.00 0.00 H new ATOM 59 N TYR A 5 28.762 -7.596 -1.104 1.00 0.00 N ATOM 60 CA TYR A 5 28.147 -8.664 -0.325 1.00 0.00 C ATOM 61 C TYR A 5 28.822 -9.999 -0.621 1.00 0.00 C ATOM 62 O TYR A 5 28.888 -10.877 0.238 1.00 0.00 O ATOM 63 CB TYR A 5 26.655 -8.760 -0.656 1.00 0.00 C ATOM 64 CG TYR A 5 25.983 -9.701 0.315 1.00 0.00 C ATOM 65 CD1 TYR A 5 25.534 -9.228 1.553 1.00 0.00 C ATOM 66 CD2 TYR A 5 25.809 -11.048 -0.025 1.00 0.00 C ATOM 67 CE1 TYR A 5 24.911 -10.102 2.452 1.00 0.00 C ATOM 68 CE2 TYR A 5 25.184 -11.922 0.873 1.00 0.00 C ATOM 69 CZ TYR A 5 24.736 -11.449 2.113 1.00 0.00 C ATOM 70 OH TYR A 5 24.121 -12.309 2.998 1.00 0.00 O ATOM 0 H TYR A 5 28.334 -7.433 -2.015 1.00 0.00 H new ATOM 0 HA TYR A 5 28.270 -8.434 0.733 1.00 0.00 H new ATOM 0 HB2 TYR A 5 26.195 -7.773 -0.600 1.00 0.00 H new ATOM 0 HB3 TYR A 5 26.520 -9.117 -1.677 1.00 0.00 H new ATOM 0 HD1 TYR A 5 25.668 -8.189 1.815 1.00 0.00 H new ATOM 0 HD2 TYR A 5 26.157 -11.413 -0.980 1.00 0.00 H new ATOM 0 HE1 TYR A 5 24.565 -9.737 3.408 1.00 0.00 H new ATOM 0 HE2 TYR A 5 25.047 -12.960 0.610 1.00 0.00 H new ATOM 0 HH TYR A 5 24.079 -13.206 2.606 1.00 0.00 H new ATOM 80 N SER A 6 29.323 -10.144 -1.843 1.00 0.00 N ATOM 81 CA SER A 6 29.993 -11.376 -2.244 1.00 0.00 C ATOM 82 C SER A 6 31.244 -11.603 -1.401 1.00 0.00 C ATOM 83 O SER A 6 31.577 -12.738 -1.058 1.00 0.00 O ATOM 84 CB SER A 6 30.378 -11.308 -3.721 1.00 0.00 C ATOM 85 OG SER A 6 31.236 -10.194 -3.930 1.00 0.00 O ATOM 0 H SER A 6 29.279 -9.429 -2.569 1.00 0.00 H new ATOM 0 HA SER A 6 29.305 -12.207 -2.088 1.00 0.00 H new ATOM 0 HB2 SER A 6 30.878 -12.229 -4.021 1.00 0.00 H new ATOM 0 HB3 SER A 6 29.484 -11.215 -4.338 1.00 0.00 H new ATOM 0 HG SER A 6 30.892 -9.419 -3.438 1.00 0.00 H new HETATM 91 N CGU A 7 31.934 -10.516 -1.073 1.00 0.00 N HETATM 92 CA CGU A 7 33.149 -10.609 -0.267 1.00 0.00 C HETATM 93 C CGU A 7 32.800 -10.749 1.212 1.00 0.00 C HETATM 94 O CGU A 7 33.595 -11.264 1.999 1.00 0.00 O HETATM 95 CB CGU A 7 34.008 -9.361 -0.475 1.00 0.00 C HETATM 96 CG CGU A 7 33.208 -8.119 -0.076 1.00 0.00 C HETATM 97 CD1 CGU A 7 33.229 -7.967 1.443 1.00 0.00 C HETATM 98 CD2 CGU A 7 33.801 -6.891 -0.759 1.00 0.00 C HETATM 99 OE11 CGU A 7 32.131 -7.843 2.034 1.00 0.00 O HETATM 100 OE12 CGU A 7 34.338 -7.977 2.020 1.00 0.00 O HETATM 101 OE21 CGU A 7 33.959 -6.929 -2.000 1.00 0.00 O HETATM 102 OE22 CGU A 7 34.103 -5.908 -0.044 1.00 0.00 O HETATM 0 HE22 CGU A 7 33.334 -5.304 0.023 1.00 0.00 H new HETATM 0 HE12 CGU A 7 34.901 -7.261 1.658 1.00 0.00 H new HETATM 0 HG CGU A 7 32.172 -8.223 -0.397 1.00 0.00 H new HETATM 0 HB3 CGU A 7 34.917 -9.429 0.122 1.00 0.00 H new HETATM 0 HB2 CGU A 7 34.317 -9.288 -1.518 1.00 0.00 H new HETATM 0 HA CGU A 7 33.707 -11.491 -0.582 1.00 0.00 H new ATOM 108 N ALA A 8 31.609 -10.290 1.582 1.00 0.00 N ATOM 109 CA ALA A 8 31.168 -10.370 2.970 1.00 0.00 C ATOM 110 C ALA A 8 31.027 -11.826 3.403 1.00 0.00 C ATOM 111 O ALA A 8 31.372 -12.183 4.528 1.00 0.00 O ATOM 112 CB ALA A 8 29.826 -9.655 3.132 1.00 0.00 C ATOM 0 H ALA A 8 30.936 -9.862 0.946 1.00 0.00 H new ATOM 0 HA ALA A 8 31.915 -9.886 3.599 1.00 0.00 H new ATOM 0 HB1 ALA A 8 29.503 -9.719 4.171 1.00 0.00 H new ATOM 0 HB2 ALA A 8 29.935 -8.608 2.850 1.00 0.00 H new ATOM 0 HB3 ALA A 8 29.082 -10.128 2.491 1.00 0.00 H new ATOM 118 N ILE A 9 30.519 -12.659 2.503 1.00 0.00 N ATOM 119 CA ILE A 9 30.338 -14.075 2.803 1.00 0.00 C ATOM 120 C ILE A 9 31.634 -14.844 2.572 1.00 0.00 C ATOM 121 O ILE A 9 31.821 -15.932 3.116 1.00 0.00 O ATOM 122 CB ILE A 9 29.232 -14.659 1.922 1.00 0.00 C ATOM 123 CG1 ILE A 9 29.573 -14.414 0.449 1.00 0.00 C ATOM 124 CG2 ILE A 9 27.902 -13.983 2.255 1.00 0.00 C ATOM 125 CD1 ILE A 9 28.540 -15.113 -0.437 1.00 0.00 C ATOM 0 H ILE A 9 30.227 -12.382 1.566 1.00 0.00 H new ATOM 0 HA ILE A 9 30.056 -14.170 3.852 1.00 0.00 H new ATOM 0 HB ILE A 9 29.150 -15.730 2.105 1.00 0.00 H new ATOM 0 HG12 ILE A 9 29.583 -13.344 0.240 1.00 0.00 H new ATOM 0 HG13 ILE A 9 30.572 -14.791 0.228 1.00 0.00 H new ATOM 0 HG21 ILE A 9 27.115 -14.400 1.627 1.00 0.00 H new ATOM 0 HG22 ILE A 9 27.659 -14.155 3.304 1.00 0.00 H new ATOM 0 HG23 ILE A 9 27.983 -12.911 2.072 1.00 0.00 H new ATOM 0 HD11 ILE A 9 28.782 -14.939 -1.485 1.00 0.00 H new ATOM 0 HD12 ILE A 9 28.552 -16.184 -0.235 1.00 0.00 H new ATOM 0 HD13 ILE A 9 27.548 -14.715 -0.223 1.00 0.00 H new HETATM 137 N NH2 A 10 32.549 -14.337 1.790 1.00 0.00 N TER 140 NH2 A 10