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+ -160:sc= -4.06! (180deg=-5.33!) USER MOD Single : A 6 THR OG1 : rot -9:sc= 0.224 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= -0.619 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -0.469 6.405 3.226 1.00 0.00 N ATOM 2 CA LEU A 1 0.291 5.128 3.234 1.00 0.00 C ATOM 3 C LEU A 1 0.407 4.552 1.822 1.00 0.00 C ATOM 4 O LEU A 1 0.293 5.284 0.838 1.00 0.00 O ATOM 5 CB LEU A 1 -0.420 4.147 4.172 1.00 0.00 C ATOM 6 CG LEU A 1 -0.717 4.680 5.577 1.00 0.00 C ATOM 7 CD1 LEU A 1 0.497 5.394 6.153 1.00 0.00 C ATOM 8 CD2 LEU A 1 -1.922 5.607 5.553 1.00 0.00 C ATOM 0 H1 LEU A 1 -0.255 6.942 4.091 1.00 0.00 H new ATOM 0 H2 LEU A 1 -0.196 6.966 2.394 1.00 0.00 H new ATOM 0 H3 LEU A 1 -1.488 6.202 3.187 1.00 0.00 H new ATOM 0 HA LEU A 1 1.305 5.306 3.591 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -1.360 3.845 3.710 1.00 0.00 H new ATOM 0 HB3 LEU A 1 0.192 3.250 4.264 1.00 0.00 H new ATOM 0 HG LEU A 1 -0.948 3.831 6.221 1.00 0.00 H new ATOM 0 HD11 LEU A 1 0.262 5.764 7.151 1.00 0.00 H new ATOM 0 HD12 LEU A 1 1.334 4.699 6.211 1.00 0.00 H new ATOM 0 HD13 LEU A 1 0.766 6.232 5.510 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -2.118 5.976 6.560 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -1.720 6.449 4.891 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -2.793 5.062 5.191 1.00 0.00 H new ATOM 22 N GLU A 2 0.651 3.245 1.719 1.00 0.00 N ATOM 23 CA GLU A 2 0.798 2.600 0.414 1.00 0.00 C ATOM 24 C GLU A 2 0.195 1.203 0.401 1.00 0.00 C ATOM 25 O GLU A 2 0.223 0.492 1.404 1.00 0.00 O ATOM 26 CB GLU A 2 2.283 2.490 0.026 1.00 0.00 C ATOM 27 CG GLU A 2 3.234 3.213 0.962 1.00 0.00 C ATOM 28 CD GLU A 2 3.204 4.718 0.782 1.00 0.00 C ATOM 29 OE1 GLU A 2 3.319 5.180 -0.373 1.00 0.00 O ATOM 30 OE2 GLU A 2 3.067 5.435 1.796 1.00 0.00 O ATOM 0 H GLU A 2 0.750 2.617 2.516 1.00 0.00 H new ATOM 0 HA GLU A 2 0.266 3.224 -0.304 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.559 1.436 -0.009 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.413 2.887 -0.981 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.977 2.970 1.993 1.00 0.00 H new ATOM 0 HG3 GLU A 2 4.248 2.851 0.793 1.00 0.00 H new ATOM 37 N ASP A 3 -0.293 0.784 -0.761 1.00 0.00 N ATOM 38 CA ASP A 3 -0.825 -0.560 -0.904 1.00 0.00 C ATOM 39 C ASP A 3 0.353 -1.510 -0.916 1.00 0.00 C ATOM 40 O ASP A 3 0.292 -2.610 -0.369 1.00 0.00 O ATOM 41 CB ASP A 3 -1.650 -0.701 -2.186 1.00 0.00 C ATOM 42 CG ASP A 3 -0.934 -0.144 -3.400 1.00 0.00 C ATOM 43 OD1 ASP A 3 -0.158 -0.896 -4.027 1.00 0.00 O ATOM 44 OD2 ASP A 3 -1.147 1.042 -3.722 1.00 0.00 O ATOM 0 H ASP A 3 -0.330 1.351 -1.608 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.497 -0.788 -0.076 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -1.878 -1.754 -2.354 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.602 -0.185 -2.061 1.00 0.00 H new ATOM 49 N GLY A 4 1.455 -1.040 -1.492 1.00 0.00 N ATOM 50 CA GLY A 4 2.664 -1.820 -1.499 1.00 0.00 C ATOM 51 C GLY A 4 3.114 -2.060 -0.084 1.00 0.00 C ATOM 52 O GLY A 4 3.697 -3.097 0.235 1.00 0.00 O ATOM 0 H GLY A 4 1.525 -0.132 -1.952 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.493 -2.771 -2.004 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.443 -1.299 -2.056 1.00 0.00 H new ATOM 56 N ARG A 5 2.799 -1.093 0.778 1.00 0.00 N ATOM 57 CA ARG A 5 3.126 -1.190 2.180 1.00 0.00 C ATOM 58 C ARG A 5 2.420 -2.412 2.753 1.00 0.00 C ATOM 59 O ARG A 5 2.955 -3.116 3.608 1.00 0.00 O ATOM 60 CB ARG A 5 2.746 0.116 2.905 1.00 0.00 C ATOM 61 CG ARG A 5 2.127 -0.057 4.287 1.00 0.00 C ATOM 62 CD ARG A 5 2.967 0.614 5.363 1.00 0.00 C ATOM 63 NE ARG A 5 2.182 0.918 6.558 1.00 0.00 N ATOM 64 CZ ARG A 5 2.523 1.838 7.456 1.00 0.00 C ATOM 65 NH1 ARG A 5 3.636 2.546 7.304 1.00 0.00 N ATOM 66 NH2 ARG A 5 1.749 2.053 8.512 1.00 0.00 N ATOM 0 H ARG A 5 2.315 -0.234 0.517 1.00 0.00 H new ATOM 0 HA ARG A 5 4.199 -1.319 2.323 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.641 0.731 3.001 1.00 0.00 H new ATOM 0 HB3 ARG A 5 2.045 0.668 2.279 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.122 0.366 4.292 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.027 -1.119 4.512 1.00 0.00 H new ATOM 0 HD2 ARG A 5 3.800 -0.036 5.631 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.396 1.534 4.967 1.00 0.00 H new ATOM 0 HE ARG A 5 1.321 0.393 6.712 1.00 0.00 H new ATOM 0 HH11 ARG A 5 4.236 2.386 6.495 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.891 3.250 7.997 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.893 1.513 8.635 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.010 2.758 9.201 1.00 0.00 H new ATOM 80 N THR A 6 1.226 -2.668 2.222 1.00 0.00 N ATOM 81 CA THR A 6 0.417 -3.814 2.607 1.00 0.00 C ATOM 82 C THR A 6 -0.837 -3.869 1.735 1.00 0.00 C ATOM 83 O THR A 6 -1.814 -3.171 1.997 1.00 0.00 O ATOM 84 CB THR A 6 0.033 -3.756 4.091 1.00 0.00 C ATOM 85 OG1 THR A 6 1.184 -3.757 4.915 1.00 0.00 O ATOM 86 CG2 THR A 6 -0.834 -4.917 4.529 1.00 0.00 C ATOM 0 H THR A 6 0.794 -2.081 1.509 1.00 0.00 H new ATOM 0 HA THR A 6 1.006 -4.718 2.456 1.00 0.00 H new ATOM 0 HB THR A 6 -0.531 -2.830 4.201 1.00 0.00 H new ATOM 0 HG1 THR A 6 1.978 -3.934 4.368 1.00 0.00 H new ATOM 0 HG21 THR A 6 -1.070 -4.816 5.588 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.758 -4.920 3.950 1.00 0.00 H new ATOM 0 HG23 THR A 6 -0.300 -5.853 4.364 1.00 0.00 H new ATOM 94 N LEU A 7 -0.780 -4.683 0.679 1.00 0.00 N ATOM 95 CA LEU A 7 -1.886 -4.828 -0.278 1.00 0.00 C ATOM 96 C LEU A 7 -3.251 -4.524 0.335 1.00 0.00 C ATOM 97 O LEU A 7 -3.613 -5.063 1.381 1.00 0.00 O ATOM 98 CB LEU A 7 -1.902 -6.237 -0.871 1.00 0.00 C ATOM 99 CG LEU A 7 -1.465 -7.353 0.080 1.00 0.00 C ATOM 100 CD1 LEU A 7 -2.482 -7.533 1.197 1.00 0.00 C ATOM 101 CD2 LEU A 7 -1.274 -8.656 -0.682 1.00 0.00 C ATOM 0 H LEU A 7 0.032 -5.261 0.461 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.707 -4.092 -1.062 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.911 -6.455 -1.220 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.252 -6.252 -1.746 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.512 -7.071 0.527 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.154 -8.331 1.863 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.572 -6.604 1.760 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.450 -7.793 0.769 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.963 -9.439 0.009 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.213 -8.942 -1.156 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.508 -8.522 -1.446 1.00 0.00 H new ATOM 113 N SER A 8 -4.005 -3.658 -0.344 1.00 0.00 N ATOM 114 CA SER A 8 -5.343 -3.264 0.095 1.00 0.00 C ATOM 115 C SER A 8 -5.417 -3.107 1.610 1.00 0.00 C ATOM 116 O SER A 8 -6.441 -3.404 2.227 1.00 0.00 O ATOM 117 CB SER A 8 -6.371 -4.294 -0.365 1.00 0.00 C ATOM 118 OG SER A 8 -6.276 -4.524 -1.761 1.00 0.00 O ATOM 0 H SER A 8 -3.706 -3.212 -1.211 1.00 0.00 H new ATOM 0 HA SER A 8 -5.565 -2.297 -0.356 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.217 -5.230 0.172 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.374 -3.946 -0.118 1.00 0.00 H new ATOM 0 HG SER A 8 -6.944 -5.189 -2.029 1.00 0.00 H new ATOM 124 N ASP A 9 -4.323 -2.655 2.205 1.00 0.00 N ATOM 125 CA ASP A 9 -4.259 -2.478 3.649 1.00 0.00 C ATOM 126 C ASP A 9 -3.443 -1.255 4.032 1.00 0.00 C ATOM 127 O ASP A 9 -3.954 -0.313 4.635 1.00 0.00 O ATOM 128 CB ASP A 9 -3.628 -3.708 4.276 1.00 0.00 C ATOM 129 CG ASP A 9 -4.587 -4.473 5.165 1.00 0.00 C ATOM 130 OD1 ASP A 9 -5.094 -3.881 6.141 1.00 0.00 O ATOM 131 OD2 ASP A 9 -4.832 -5.666 4.887 1.00 0.00 O ATOM 0 H ASP A 9 -3.467 -2.404 1.710 1.00 0.00 H new ATOM 0 HA ASP A 9 -5.276 -2.336 4.014 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.267 -4.368 3.487 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.759 -3.406 4.861 1.00 0.00 H new ATOM 136 N TYR A 10 -2.165 -1.288 3.664 1.00 0.00 N ATOM 137 CA TYR A 10 -1.247 -0.196 3.945 1.00 0.00 C ATOM 138 C TYR A 10 -0.844 -0.203 5.417 1.00 0.00 C ATOM 139 O TYR A 10 -0.445 0.865 5.925 1.00 0.00 O ATOM 140 CB TYR A 10 -1.875 1.154 3.587 1.00 0.00 C ATOM 141 CG TYR A 10 -2.411 1.255 2.170 1.00 0.00 C ATOM 142 CD1 TYR A 10 -2.981 0.162 1.517 1.00 0.00 C ATOM 143 CD2 TYR A 10 -2.354 2.463 1.486 1.00 0.00 C ATOM 144 CE1 TYR A 10 -3.471 0.278 0.233 1.00 0.00 C ATOM 145 CE2 TYR A 10 -2.845 2.583 0.204 1.00 0.00 C ATOM 146 CZ TYR A 10 -3.402 1.489 -0.420 1.00 0.00 C ATOM 147 OH TYR A 10 -3.893 1.605 -1.700 1.00 0.00 O ATOM 148 OXT TYR A 10 -0.931 -1.277 6.048 1.00 0.00 O ATOM 0 H TYR A 10 -1.741 -2.070 3.165 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.358 -0.340 3.331 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.689 1.355 4.283 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.129 1.935 3.734 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.039 -0.789 2.025 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.916 3.325 1.968 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.908 -0.578 -0.259 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.793 3.532 -0.310 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.769 2.524 -2.016 1.00 0.00 H new TER 158 TYR A 10