USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 75 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 1 LEU N :NH3+ -148:sc= -1.14 (180deg=-1.51) USER MOD Single : A 6 THR OG1 : rot -14:sc= 0.329 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= -0.933 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -1.512 5.043 3.533 1.00 0.00 N ATOM 2 CA LEU A 1 -0.043 4.906 3.359 1.00 0.00 C ATOM 3 C LEU A 1 0.310 4.401 1.958 1.00 0.00 C ATOM 4 O LEU A 1 0.595 5.196 1.062 1.00 0.00 O ATOM 5 CB LEU A 1 0.495 3.951 4.433 1.00 0.00 C ATOM 6 CG LEU A 1 1.296 4.623 5.550 1.00 0.00 C ATOM 7 CD1 LEU A 1 2.521 5.323 4.985 1.00 0.00 C ATOM 8 CD2 LEU A 1 0.422 5.609 6.312 1.00 0.00 C ATOM 0 H1 LEU A 1 -1.713 5.830 4.183 1.00 0.00 H new ATOM 0 H2 LEU A 1 -1.954 5.234 2.611 1.00 0.00 H new ATOM 0 H3 LEU A 1 -1.899 4.162 3.927 1.00 0.00 H new ATOM 0 HA LEU A 1 0.421 5.886 3.471 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -0.345 3.418 4.878 1.00 0.00 H new ATOM 0 HB3 LEU A 1 1.127 3.205 3.951 1.00 0.00 H new ATOM 0 HG LEU A 1 1.632 3.852 6.243 1.00 0.00 H new ATOM 0 HD11 LEU A 1 3.077 5.794 5.795 1.00 0.00 H new ATOM 0 HD12 LEU A 1 3.158 4.594 4.484 1.00 0.00 H new ATOM 0 HD13 LEU A 1 2.208 6.083 4.270 1.00 0.00 H new ATOM 0 HD21 LEU A 1 1.007 6.078 7.103 1.00 0.00 H new ATOM 0 HD22 LEU A 1 0.056 6.375 5.628 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -0.424 5.081 6.751 1.00 0.00 H new ATOM 22 N GLU A 2 0.294 3.082 1.770 1.00 0.00 N ATOM 23 CA GLU A 2 0.622 2.493 0.475 1.00 0.00 C ATOM 24 C GLU A 2 0.121 1.058 0.373 1.00 0.00 C ATOM 25 O GLU A 2 0.173 0.303 1.339 1.00 0.00 O ATOM 26 CB GLU A 2 2.145 2.496 0.234 1.00 0.00 C ATOM 27 CG GLU A 2 2.975 3.052 1.381 1.00 0.00 C ATOM 28 CD GLU A 2 3.221 4.544 1.259 1.00 0.00 C ATOM 29 OE1 GLU A 2 2.945 5.106 0.179 1.00 0.00 O ATOM 30 OE2 GLU A 2 3.691 5.149 2.245 1.00 0.00 O ATOM 0 H GLU A 2 0.058 2.405 2.495 1.00 0.00 H new ATOM 0 HA GLU A 2 0.128 3.104 -0.281 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.468 1.475 0.033 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.355 3.079 -0.663 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.467 2.848 2.323 1.00 0.00 H new ATOM 0 HG3 GLU A 2 3.932 2.532 1.416 1.00 0.00 H new ATOM 37 N ASP A 3 -0.315 0.666 -0.816 1.00 0.00 N ATOM 38 CA ASP A 3 -0.752 -0.704 -1.026 1.00 0.00 C ATOM 39 C ASP A 3 0.482 -1.581 -1.002 1.00 0.00 C ATOM 40 O ASP A 3 0.466 -2.691 -0.472 1.00 0.00 O ATOM 41 CB ASP A 3 -1.504 -0.845 -2.351 1.00 0.00 C ATOM 42 CG ASP A 3 -1.873 -2.281 -2.665 1.00 0.00 C ATOM 43 OD1 ASP A 3 -0.955 -3.087 -2.924 1.00 0.00 O ATOM 44 OD2 ASP A 3 -3.080 -2.600 -2.652 1.00 0.00 O ATOM 0 H ASP A 3 -0.375 1.268 -1.637 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.446 -1.006 -0.241 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -2.411 -0.241 -2.315 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -0.888 -0.448 -3.158 1.00 0.00 H new ATOM 49 N GLY A 4 1.577 -1.034 -1.523 1.00 0.00 N ATOM 50 CA GLY A 4 2.831 -1.741 -1.489 1.00 0.00 C ATOM 51 C GLY A 4 3.230 -1.979 -0.058 1.00 0.00 C ATOM 52 O GLY A 4 3.856 -2.987 0.271 1.00 0.00 O ATOM 0 H GLY A 4 1.611 -0.116 -1.966 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.740 -2.691 -2.016 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.601 -1.164 -2.002 1.00 0.00 H new ATOM 56 N ARG A 5 2.820 -1.049 0.808 1.00 0.00 N ATOM 57 CA ARG A 5 3.089 -1.169 2.223 1.00 0.00 C ATOM 58 C ARG A 5 2.435 -2.447 2.717 1.00 0.00 C ATOM 59 O ARG A 5 3.011 -3.210 3.490 1.00 0.00 O ATOM 60 CB ARG A 5 2.570 0.054 2.990 1.00 0.00 C ATOM 61 CG ARG A 5 2.055 -0.264 4.383 1.00 0.00 C ATOM 62 CD ARG A 5 2.318 0.878 5.349 1.00 0.00 C ATOM 63 NE ARG A 5 2.973 0.417 6.573 1.00 0.00 N ATOM 64 CZ ARG A 5 2.701 0.885 7.791 1.00 0.00 C ATOM 65 NH1 ARG A 5 1.787 1.833 7.963 1.00 0.00 N ATOM 66 NH2 ARG A 5 3.348 0.404 8.844 1.00 0.00 N ATOM 0 H ARG A 5 2.303 -0.210 0.544 1.00 0.00 H new ATOM 0 HA ARG A 5 4.164 -1.212 2.396 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.372 0.788 3.069 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.769 0.518 2.415 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.985 -0.465 4.339 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.535 -1.171 4.751 1.00 0.00 H new ATOM 0 HD2 ARG A 5 2.943 1.628 4.863 1.00 0.00 H new ATOM 0 HD3 ARG A 5 1.376 1.364 5.602 1.00 0.00 H new ATOM 0 HE ARG A 5 3.684 -0.310 6.489 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.286 2.210 7.159 1.00 0.00 H new ATOM 0 HH12 ARG A 5 1.586 2.184 8.899 1.00 0.00 H new ATOM 0 HH21 ARG A 5 4.053 -0.323 8.721 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.141 0.761 9.777 1.00 0.00 H new ATOM 80 N THR A 6 1.227 -2.666 2.215 1.00 0.00 N ATOM 81 CA THR A 6 0.438 -3.842 2.528 1.00 0.00 C ATOM 82 C THR A 6 -0.814 -3.843 1.657 1.00 0.00 C ATOM 83 O THR A 6 -1.715 -3.031 1.856 1.00 0.00 O ATOM 84 CB THR A 6 0.057 -3.871 4.013 1.00 0.00 C ATOM 85 OG1 THR A 6 1.211 -3.859 4.832 1.00 0.00 O ATOM 86 CG2 THR A 6 -0.758 -5.087 4.397 1.00 0.00 C ATOM 0 H THR A 6 0.765 -2.023 1.572 1.00 0.00 H new ATOM 0 HA THR A 6 1.030 -4.734 2.323 1.00 0.00 H new ATOM 0 HB THR A 6 -0.548 -2.978 4.170 1.00 0.00 H new ATOM 0 HG1 THR A 6 2.001 -4.054 4.286 1.00 0.00 H new ATOM 0 HG21 THR A 6 -0.994 -5.046 5.460 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.683 -5.102 3.820 1.00 0.00 H new ATOM 0 HG23 THR A 6 -0.185 -5.990 4.187 1.00 0.00 H new ATOM 94 N LEU A 7 -0.842 -4.737 0.668 1.00 0.00 N ATOM 95 CA LEU A 7 -1.961 -4.833 -0.274 1.00 0.00 C ATOM 96 C LEU A 7 -3.299 -4.467 0.359 1.00 0.00 C ATOM 97 O LEU A 7 -3.694 -5.030 1.379 1.00 0.00 O ATOM 98 CB LEU A 7 -2.052 -6.239 -0.860 1.00 0.00 C ATOM 99 CG LEU A 7 -0.953 -6.600 -1.862 1.00 0.00 C ATOM 100 CD1 LEU A 7 0.275 -7.131 -1.140 1.00 0.00 C ATOM 101 CD2 LEU A 7 -1.465 -7.620 -2.867 1.00 0.00 C ATOM 0 H LEU A 7 -0.096 -5.411 0.497 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.757 -4.111 -1.064 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.026 -6.959 -0.042 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.019 -6.349 -1.351 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.668 -5.697 -2.402 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.045 -7.382 -1.869 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.654 -6.369 -0.459 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.007 -8.023 -0.574 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.671 -7.866 -3.572 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.777 -8.523 -2.342 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.315 -7.203 -3.408 1.00 0.00 H new ATOM 113 N SER A 8 -3.992 -3.520 -0.271 1.00 0.00 N ATOM 114 CA SER A 8 -5.296 -3.063 0.201 1.00 0.00 C ATOM 115 C SER A 8 -5.313 -2.893 1.715 1.00 0.00 C ATOM 116 O SER A 8 -6.342 -3.095 2.361 1.00 0.00 O ATOM 117 CB SER A 8 -6.381 -4.050 -0.217 1.00 0.00 C ATOM 118 OG SER A 8 -6.584 -4.025 -1.620 1.00 0.00 O ATOM 0 H SER A 8 -3.668 -3.051 -1.117 1.00 0.00 H new ATOM 0 HA SER A 8 -5.491 -2.091 -0.253 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.101 -5.056 0.095 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.313 -3.807 0.292 1.00 0.00 H new ATOM 0 HG SER A 8 -7.283 -4.668 -1.861 1.00 0.00 H new ATOM 124 N ASP A 9 -4.165 -2.541 2.278 1.00 0.00 N ATOM 125 CA ASP A 9 -4.049 -2.366 3.718 1.00 0.00 C ATOM 126 C ASP A 9 -3.360 -1.059 4.068 1.00 0.00 C ATOM 127 O ASP A 9 -3.978 -0.147 4.617 1.00 0.00 O ATOM 128 CB ASP A 9 -3.268 -3.529 4.314 1.00 0.00 C ATOM 129 CG ASP A 9 -4.104 -4.374 5.256 1.00 0.00 C ATOM 130 OD1 ASP A 9 -5.080 -3.841 5.823 1.00 0.00 O ATOM 131 OD2 ASP A 9 -3.782 -5.569 5.426 1.00 0.00 O ATOM 0 H ASP A 9 -3.303 -2.371 1.760 1.00 0.00 H new ATOM 0 HA ASP A 9 -5.056 -2.339 4.135 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -2.889 -4.158 3.508 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.402 -3.142 4.851 1.00 0.00 H new ATOM 136 N TYR A 10 -2.074 -0.980 3.738 1.00 0.00 N ATOM 137 CA TYR A 10 -1.282 0.212 4.002 1.00 0.00 C ATOM 138 C TYR A 10 -0.948 0.318 5.488 1.00 0.00 C ATOM 139 O TYR A 10 -0.819 -0.739 6.140 1.00 0.00 O ATOM 140 CB TYR A 10 -2.028 1.470 3.550 1.00 0.00 C ATOM 141 CG TYR A 10 -2.457 1.468 2.096 1.00 0.00 C ATOM 142 CD1 TYR A 10 -2.831 0.297 1.436 1.00 0.00 C ATOM 143 CD2 TYR A 10 -2.498 2.658 1.383 1.00 0.00 C ATOM 144 CE1 TYR A 10 -3.228 0.323 0.118 1.00 0.00 C ATOM 145 CE2 TYR A 10 -2.893 2.687 0.062 1.00 0.00 C ATOM 146 CZ TYR A 10 -3.258 1.518 -0.566 1.00 0.00 C ATOM 147 OH TYR A 10 -3.656 1.544 -1.884 1.00 0.00 O ATOM 148 OXT TYR A 10 -0.818 1.456 5.986 1.00 0.00 O ATOM 0 H TYR A 10 -1.558 -1.734 3.285 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.355 0.130 3.435 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.912 1.595 4.175 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.390 2.336 3.724 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.809 -0.643 1.967 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.215 3.579 1.872 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.515 -0.592 -0.379 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.916 3.623 -0.477 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.622 2.465 -2.218 1.00 0.00 H new TER 158 TYR A 10