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 -9:sc= 0.193 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= -0.6 USER MOD ----------------------------------------------------------------- ATOM 22 N GLU A 2 0.408 3.074 1.791 1.00 0.00 N ATOM 23 CA GLU A 2 0.673 2.496 0.476 1.00 0.00 C ATOM 24 C GLU A 2 0.155 1.067 0.384 1.00 0.00 C ATOM 25 O GLU A 2 0.228 0.307 1.347 1.00 0.00 O ATOM 26 CB GLU A 2 2.182 2.492 0.162 1.00 0.00 C ATOM 27 CG GLU A 2 3.059 3.129 1.226 1.00 0.00 C ATOM 28 CD GLU A 2 3.182 4.631 1.063 1.00 0.00 C ATOM 29 OE1 GLU A 2 2.905 5.133 -0.047 1.00 0.00 O ATOM 30 OE2 GLU A 2 3.558 5.306 2.045 1.00 0.00 O ATOM 0 HA GLU A 2 0.151 3.119 -0.250 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.505 1.461 0.015 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.343 3.014 -0.781 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.647 2.907 2.211 1.00 0.00 H new ATOM 0 HG3 GLU A 2 4.052 2.681 1.188 1.00 0.00 H new ATOM 37 N ASP A 3 -0.323 0.684 -0.793 1.00 0.00 N ATOM 38 CA ASP A 3 -0.783 -0.679 -0.997 1.00 0.00 C ATOM 39 C ASP A 3 0.437 -1.576 -0.985 1.00 0.00 C ATOM 40 O ASP A 3 0.408 -2.688 -0.457 1.00 0.00 O ATOM 41 CB ASP A 3 -1.553 -0.807 -2.312 1.00 0.00 C ATOM 42 CG ASP A 3 -1.917 -2.242 -2.641 1.00 0.00 C ATOM 43 OD1 ASP A 3 -0.995 -3.042 -2.906 1.00 0.00 O ATOM 44 OD2 ASP A 3 -3.124 -2.565 -2.635 1.00 0.00 O ATOM 0 H ASP A 3 -0.401 1.290 -1.610 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.472 -0.971 -0.204 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -2.463 -0.210 -2.255 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -0.951 -0.394 -3.122 1.00 0.00 H new ATOM 49 N GLY A 4 1.535 -1.046 -1.516 1.00 0.00 N ATOM 50 CA GLY A 4 2.779 -1.771 -1.497 1.00 0.00 C ATOM 51 C GLY A 4 3.200 -2.002 -0.071 1.00 0.00 C ATOM 52 O GLY A 4 3.813 -3.018 0.260 1.00 0.00 O ATOM 0 H GLY A 4 1.579 -0.127 -1.957 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.665 -2.724 -2.013 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.548 -1.210 -2.029 1.00 0.00 H new ATOM 56 N ARG A 5 2.822 -1.054 0.786 1.00 0.00 N ATOM 57 CA ARG A 5 3.112 -1.147 2.198 1.00 0.00 C ATOM 58 C ARG A 5 2.426 -2.393 2.742 1.00 0.00 C ATOM 59 O ARG A 5 2.973 -3.112 3.577 1.00 0.00 O ATOM 60 CB ARG A 5 2.664 0.137 2.919 1.00 0.00 C ATOM 61 CG ARG A 5 2.139 -0.058 4.334 1.00 0.00 C ATOM 62 CD ARG A 5 3.152 0.396 5.374 1.00 0.00 C ATOM 63 NE ARG A 5 4.219 -0.584 5.565 1.00 0.00 N ATOM 64 CZ ARG A 5 4.107 -1.664 6.335 1.00 0.00 C ATOM 65 NH1 ARG A 5 2.977 -1.910 6.985 1.00 0.00 N ATOM 66 NH2 ARG A 5 5.129 -2.500 6.456 1.00 0.00 N ATOM 0 H ARG A 5 2.312 -0.213 0.516 1.00 0.00 H new ATOM 0 HA ARG A 5 4.184 -1.238 2.371 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.507 0.827 2.954 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.886 0.615 2.324 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.212 0.502 4.459 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.900 -1.110 4.493 1.00 0.00 H new ATOM 0 HD2 ARG A 5 3.585 1.348 5.067 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.644 0.569 6.323 1.00 0.00 H new ATOM 0 HE ARG A 5 5.103 -0.431 5.079 1.00 0.00 H new ATOM 0 HH11 ARG A 5 2.188 -1.270 6.896 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.897 -2.739 7.574 1.00 0.00 H new ATOM 0 HH21 ARG A 5 6.000 -2.315 5.959 1.00 0.00 H new ATOM 0 HH22 ARG A 5 5.044 -3.328 7.046 1.00 0.00 H new ATOM 80 N THR A 6 1.236 -2.650 2.204 1.00 0.00 N ATOM 81 CA THR A 6 0.438 -3.814 2.554 1.00 0.00 C ATOM 82 C THR A 6 -0.821 -3.837 1.691 1.00 0.00 C ATOM 83 O THR A 6 -1.752 -3.070 1.926 1.00 0.00 O ATOM 84 CB THR A 6 0.066 -3.819 4.042 1.00 0.00 C ATOM 85 OG1 THR A 6 1.224 -3.822 4.858 1.00 0.00 O ATOM 86 CG2 THR A 6 -0.771 -5.014 4.444 1.00 0.00 C ATOM 0 H THR A 6 0.798 -2.048 1.507 1.00 0.00 H new ATOM 0 HA THR A 6 1.031 -4.709 2.366 1.00 0.00 H new ATOM 0 HB THR A 6 -0.518 -2.911 4.190 1.00 0.00 H new ATOM 0 HG1 THR A 6 2.017 -3.967 4.300 1.00 0.00 H new ATOM 0 HG21 THR A 6 -0.999 -4.957 5.508 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.700 -5.016 3.873 1.00 0.00 H new ATOM 0 HG23 THR A 6 -0.218 -5.931 4.241 1.00 0.00 H new ATOM 94 N LEU A 7 -0.820 -4.702 0.674 1.00 0.00 N ATOM 95 CA LEU A 7 -1.940 -4.823 -0.268 1.00 0.00 C ATOM 96 C LEU A 7 -3.282 -4.463 0.359 1.00 0.00 C ATOM 97 O LEU A 7 -3.656 -4.993 1.404 1.00 0.00 O ATOM 98 CB LEU A 7 -2.015 -6.239 -0.833 1.00 0.00 C ATOM 99 CG LEU A 7 -0.870 -6.627 -1.769 1.00 0.00 C ATOM 100 CD1 LEU A 7 -0.617 -8.126 -1.709 1.00 0.00 C ATOM 101 CD2 LEU A 7 -1.176 -6.192 -3.194 1.00 0.00 C ATOM 0 H LEU A 7 -0.046 -5.337 0.479 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.744 -4.109 -1.068 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.039 -6.944 -0.002 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.956 -6.349 -1.371 1.00 0.00 H new ATOM 0 HG LEU A 7 0.033 -6.113 -1.440 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.201 -8.384 -2.381 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.353 -8.410 -0.690 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.518 -8.659 -2.012 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.350 -6.476 -3.846 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.091 -6.677 -3.534 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.306 -5.110 -3.224 1.00 0.00 H new ATOM 113 N SER A 8 -4.003 -3.558 -0.306 1.00 0.00 N ATOM 114 CA SER A 8 -5.315 -3.108 0.154 1.00 0.00 C ATOM 115 C SER A 8 -5.355 -2.966 1.671 1.00 0.00 C ATOM 116 O SER A 8 -6.378 -3.229 2.304 1.00 0.00 O ATOM 117 CB SER A 8 -6.398 -4.083 -0.301 1.00 0.00 C ATOM 118 OG SER A 8 -6.244 -4.415 -1.670 1.00 0.00 O ATOM 0 H SER A 8 -3.695 -3.119 -1.174 1.00 0.00 H new ATOM 0 HA SER A 8 -5.501 -2.128 -0.285 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.353 -4.989 0.303 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.381 -3.641 -0.139 1.00 0.00 H new ATOM 0 HG SER A 8 -6.949 -5.042 -1.936 1.00 0.00 H new ATOM 124 N ASP A 9 -4.229 -2.572 2.247 1.00 0.00 N ATOM 125 CA ASP A 9 -4.127 -2.419 3.690 1.00 0.00 C ATOM 126 C ASP A 9 -3.368 -1.161 4.069 1.00 0.00 C ATOM 127 O ASP A 9 -3.925 -0.238 4.661 1.00 0.00 O ATOM 128 CB ASP A 9 -3.417 -3.629 4.275 1.00 0.00 C ATOM 129 CG ASP A 9 -4.306 -4.445 5.192 1.00 0.00 C ATOM 130 OD1 ASP A 9 -5.144 -3.843 5.896 1.00 0.00 O ATOM 131 OD2 ASP A 9 -4.165 -5.686 5.206 1.00 0.00 O ATOM 0 H ASP A 9 -3.373 -2.353 1.737 1.00 0.00 H new ATOM 0 HA ASP A 9 -5.137 -2.338 4.092 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.061 -4.263 3.463 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.539 -3.297 4.829 1.00 0.00 H new ATOM 136 N TYR A 10 -2.086 -1.140 3.718 1.00 0.00 N ATOM 137 CA TYR A 10 -1.223 -0.005 4.005 1.00 0.00 C ATOM 138 C TYR A 10 -0.857 0.027 5.486 1.00 0.00 C ATOM 139 O TYR A 10 -0.915 -1.039 6.133 1.00 0.00 O ATOM 140 CB TYR A 10 -1.903 1.310 3.613 1.00 0.00 C ATOM 141 CG TYR A 10 -2.379 1.378 2.173 1.00 0.00 C ATOM 142 CD1 TYR A 10 -2.850 0.252 1.493 1.00 0.00 C ATOM 143 CD2 TYR A 10 -2.368 2.589 1.494 1.00 0.00 C ATOM 144 CE1 TYR A 10 -3.289 0.344 0.190 1.00 0.00 C ATOM 145 CE2 TYR A 10 -2.804 2.683 0.188 1.00 0.00 C ATOM 146 CZ TYR A 10 -3.264 1.558 -0.460 1.00 0.00 C ATOM 147 OH TYR A 10 -3.703 1.649 -1.761 1.00 0.00 O ATOM 148 OXT TYR A 10 -0.514 1.120 5.986 1.00 0.00 O ATOM 0 H TYR A 10 -1.621 -1.905 3.230 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.313 -0.118 3.415 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.757 1.471 4.271 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.206 2.129 3.789 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.870 -0.704 1.996 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.011 3.475 1.998 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.652 -0.535 -0.321 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.785 3.634 -0.323 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.620 2.575 -2.070 1.00 0.00 H new