USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 62 hydrogens (0 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 Single : A 6 THR OG1 : rot -10:sc= 0.186 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= -0.339 USER MOD ----------------------------------------------------------------- ATOM 22 N GLU A 2 0.377 3.073 1.776 1.00 0.00 N ATOM 23 CA GLU A 2 0.657 2.491 0.466 1.00 0.00 C ATOM 24 C GLU A 2 0.144 1.060 0.378 1.00 0.00 C ATOM 25 O GLU A 2 0.219 0.305 1.343 1.00 0.00 O ATOM 26 CB GLU A 2 2.170 2.489 0.172 1.00 0.00 C ATOM 27 CG GLU A 2 3.037 3.098 1.264 1.00 0.00 C ATOM 28 CD GLU A 2 3.219 4.594 1.102 1.00 0.00 C ATOM 29 OE1 GLU A 2 3.439 5.046 -0.042 1.00 0.00 O ATOM 30 OE2 GLU A 2 3.143 5.315 2.118 1.00 0.00 O ATOM 0 HA GLU A 2 0.142 3.108 -0.271 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.491 1.461 0.005 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.345 3.033 -0.756 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.587 2.894 2.235 1.00 0.00 H new ATOM 0 HG3 GLU A 2 4.014 2.615 1.258 1.00 0.00 H new ATOM 37 N ASP A 3 -0.330 0.668 -0.798 1.00 0.00 N ATOM 38 CA ASP A 3 -0.782 -0.700 -0.991 1.00 0.00 C ATOM 39 C ASP A 3 0.443 -1.589 -0.978 1.00 0.00 C ATOM 40 O ASP A 3 0.422 -2.697 -0.445 1.00 0.00 O ATOM 41 CB ASP A 3 -1.554 -0.849 -2.303 1.00 0.00 C ATOM 42 CG ASP A 3 -0.826 -0.225 -3.477 1.00 0.00 C ATOM 43 OD1 ASP A 3 -0.520 0.983 -3.411 1.00 0.00 O ATOM 44 OD2 ASP A 3 -0.564 -0.944 -4.464 1.00 0.00 O ATOM 0 H ASP A 3 -0.410 1.268 -1.619 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.468 -0.986 -0.193 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -1.722 -1.907 -2.504 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.535 -0.385 -2.199 1.00 0.00 H new ATOM 49 N GLY A 4 1.538 -1.055 -1.513 1.00 0.00 N ATOM 50 CA GLY A 4 2.787 -1.775 -1.491 1.00 0.00 C ATOM 51 C GLY A 4 3.203 -2.005 -0.063 1.00 0.00 C ATOM 52 O GLY A 4 3.814 -3.019 0.271 1.00 0.00 O ATOM 0 H GLY A 4 1.577 -0.138 -1.959 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.680 -2.728 -2.009 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.555 -1.210 -2.019 1.00 0.00 H new ATOM 56 N ARG A 5 2.821 -1.055 0.793 1.00 0.00 N ATOM 57 CA ARG A 5 3.103 -1.149 2.207 1.00 0.00 C ATOM 58 C ARG A 5 2.426 -2.403 2.742 1.00 0.00 C ATOM 59 O ARG A 5 2.980 -3.126 3.569 1.00 0.00 O ATOM 60 CB ARG A 5 2.636 0.127 2.930 1.00 0.00 C ATOM 61 CG ARG A 5 2.106 -0.090 4.338 1.00 0.00 C ATOM 62 CD ARG A 5 3.167 0.207 5.386 1.00 0.00 C ATOM 63 NE ARG A 5 2.584 0.421 6.709 1.00 0.00 N ATOM 64 CZ ARG A 5 3.279 0.366 7.843 1.00 0.00 C ATOM 65 NH1 ARG A 5 4.580 0.104 7.820 1.00 0.00 N ATOM 66 NH2 ARG A 5 2.672 0.573 9.004 1.00 0.00 N ATOM 0 H ARG A 5 2.314 -0.213 0.520 1.00 0.00 H new ATOM 0 HA ARG A 5 4.175 -1.229 2.386 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.471 0.827 2.976 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.856 0.600 2.333 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.240 0.550 4.504 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.766 -1.120 4.445 1.00 0.00 H new ATOM 0 HD2 ARG A 5 3.874 -0.621 5.431 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.731 1.092 5.091 1.00 0.00 H new ATOM 0 HE ARG A 5 1.586 0.624 6.767 1.00 0.00 H new ATOM 0 HH11 ARG A 5 5.052 -0.056 6.930 1.00 0.00 H new ATOM 0 HH12 ARG A 5 5.107 0.063 8.692 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.672 0.774 9.028 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.205 0.531 9.873 1.00 0.00 H new ATOM 80 N THR A 6 1.235 -2.658 2.209 1.00 0.00 N ATOM 81 CA THR A 6 0.441 -3.826 2.552 1.00 0.00 C ATOM 82 C THR A 6 -0.819 -3.843 1.692 1.00 0.00 C ATOM 83 O THR A 6 -1.760 -3.094 1.949 1.00 0.00 O ATOM 84 CB THR A 6 0.072 -3.838 4.040 1.00 0.00 C ATOM 85 OG1 THR A 6 1.231 -3.835 4.854 1.00 0.00 O ATOM 86 CG2 THR A 6 -0.754 -5.043 4.438 1.00 0.00 C ATOM 0 H THR A 6 0.792 -2.051 1.519 1.00 0.00 H new ATOM 0 HA THR A 6 1.034 -4.720 2.357 1.00 0.00 H new ATOM 0 HB THR A 6 -0.518 -2.935 4.193 1.00 0.00 H new ATOM 0 HG1 THR A 6 2.023 -3.980 4.296 1.00 0.00 H new ATOM 0 HG21 THR A 6 -0.982 -4.992 5.503 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.683 -5.052 3.868 1.00 0.00 H new ATOM 0 HG23 THR A 6 -0.192 -5.954 4.230 1.00 0.00 H new ATOM 94 N LEU A 7 -0.809 -4.679 0.650 1.00 0.00 N ATOM 95 CA LEU A 7 -1.930 -4.788 -0.293 1.00 0.00 C ATOM 96 C LEU A 7 -3.275 -4.449 0.342 1.00 0.00 C ATOM 97 O LEU A 7 -3.647 -5.008 1.375 1.00 0.00 O ATOM 98 CB LEU A 7 -1.996 -6.194 -0.884 1.00 0.00 C ATOM 99 CG LEU A 7 -0.848 -6.556 -1.828 1.00 0.00 C ATOM 100 CD1 LEU A 7 -0.898 -8.033 -2.188 1.00 0.00 C ATOM 101 CD2 LEU A 7 -0.900 -5.698 -3.082 1.00 0.00 C ATOM 0 H LEU A 7 -0.027 -5.298 0.435 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.741 -4.057 -1.079 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.014 -6.914 -0.066 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.937 -6.301 -1.424 1.00 0.00 H new ATOM 0 HG LEU A 7 0.094 -6.360 -1.316 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.074 -8.272 -2.860 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.812 -8.632 -1.281 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.844 -8.255 -2.681 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.076 -5.969 -3.742 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.847 -5.863 -3.596 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.814 -4.647 -2.807 1.00 0.00 H new ATOM 113 N SER A 8 -3.998 -3.530 -0.298 1.00 0.00 N ATOM 114 CA SER A 8 -5.312 -3.099 0.176 1.00 0.00 C ATOM 115 C SER A 8 -5.339 -2.959 1.693 1.00 0.00 C ATOM 116 O SER A 8 -6.359 -3.217 2.333 1.00 0.00 O ATOM 117 CB SER A 8 -6.386 -4.088 -0.271 1.00 0.00 C ATOM 118 OG SER A 8 -6.236 -4.424 -1.639 1.00 0.00 O ATOM 0 H SER A 8 -3.692 -3.067 -1.153 1.00 0.00 H new ATOM 0 HA SER A 8 -5.516 -2.121 -0.259 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.328 -4.991 0.336 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.373 -3.656 -0.106 1.00 0.00 H new ATOM 0 HG SER A 8 -6.935 -5.060 -1.898 1.00 0.00 H new ATOM 124 N ASP A 9 -4.209 -2.567 2.262 1.00 0.00 N ATOM 125 CA ASP A 9 -4.097 -2.415 3.705 1.00 0.00 C ATOM 126 C ASP A 9 -3.359 -1.140 4.078 1.00 0.00 C ATOM 127 O ASP A 9 -3.934 -0.223 4.662 1.00 0.00 O ATOM 128 CB ASP A 9 -3.358 -3.610 4.284 1.00 0.00 C ATOM 129 CG ASP A 9 -4.226 -4.443 5.207 1.00 0.00 C ATOM 130 OD1 ASP A 9 -5.035 -3.854 5.954 1.00 0.00 O ATOM 131 OD2 ASP A 9 -4.096 -5.686 5.183 1.00 0.00 O ATOM 0 H ASP A 9 -3.356 -2.348 1.747 1.00 0.00 H new ATOM 0 HA ASP A 9 -5.105 -2.357 4.116 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -2.995 -4.237 3.470 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.483 -3.260 4.832 1.00 0.00 H new ATOM 136 N TYR A 10 -2.076 -1.098 3.730 1.00 0.00 N ATOM 137 CA TYR A 10 -1.234 0.055 4.013 1.00 0.00 C ATOM 138 C TYR A 10 -0.874 0.106 5.494 1.00 0.00 C ATOM 139 O TYR A 10 -0.549 1.207 5.986 1.00 0.00 O ATOM 140 CB TYR A 10 -1.937 1.355 3.607 1.00 0.00 C ATOM 141 CG TYR A 10 -2.402 1.407 2.163 1.00 0.00 C ATOM 142 CD1 TYR A 10 -2.858 0.271 1.490 1.00 0.00 C ATOM 143 CD2 TYR A 10 -2.396 2.611 1.471 1.00 0.00 C ATOM 144 CE1 TYR A 10 -3.287 0.345 0.182 1.00 0.00 C ATOM 145 CE2 TYR A 10 -2.822 2.687 0.161 1.00 0.00 C ATOM 146 CZ TYR A 10 -3.267 1.554 -0.479 1.00 0.00 C ATOM 147 OH TYR A 10 -3.696 1.627 -1.784 1.00 0.00 O ATOM 148 OXT TYR A 10 -0.922 -0.956 6.150 1.00 0.00 O ATOM 0 H TYR A 10 -1.596 -1.857 3.247 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.320 -0.047 3.429 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.800 1.502 4.257 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.258 2.189 3.785 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.875 -0.680 2.002 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.051 3.506 1.968 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.638 -0.543 -0.324 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.806 3.633 -0.360 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.619 2.551 -2.103 1.00 0.00 H new