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+ -139:sc= -1.96 (180deg=-4.07!) USER MOD Single : A 6 THR OG1 : rot -12:sc= 0.196 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= -0.288 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -1.346 4.894 3.719 1.00 0.00 N ATOM 2 CA LEU A 1 0.103 4.880 3.386 1.00 0.00 C ATOM 3 C LEU A 1 0.340 4.390 1.956 1.00 0.00 C ATOM 4 O LEU A 1 0.450 5.193 1.030 1.00 0.00 O ATOM 5 CB LEU A 1 0.831 3.983 4.392 1.00 0.00 C ATOM 6 CG LEU A 1 1.218 4.664 5.705 1.00 0.00 C ATOM 7 CD1 LEU A 1 -0.023 5.003 6.517 1.00 0.00 C ATOM 8 CD2 LEU A 1 2.157 3.778 6.509 1.00 0.00 C ATOM 0 H1 LEU A 1 -1.570 5.754 4.260 1.00 0.00 H new ATOM 0 H2 LEU A 1 -1.904 4.882 2.841 1.00 0.00 H new ATOM 0 H3 LEU A 1 -1.579 4.056 4.289 1.00 0.00 H new ATOM 0 HA LEU A 1 0.493 5.896 3.447 1.00 0.00 H new ATOM 0 HB2 LEU A 1 0.196 3.127 4.618 1.00 0.00 H new ATOM 0 HB3 LEU A 1 1.734 3.594 3.922 1.00 0.00 H new ATOM 0 HG LEU A 1 1.739 5.592 5.470 1.00 0.00 H new ATOM 0 HD11 LEU A 1 0.272 5.487 7.448 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -0.660 5.677 5.944 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -0.572 4.088 6.742 1.00 0.00 H new ATOM 0 HD21 LEU A 1 2.422 4.279 7.440 1.00 0.00 H new ATOM 0 HD22 LEU A 1 1.662 2.833 6.733 1.00 0.00 H new ATOM 0 HD23 LEU A 1 3.061 3.586 5.931 1.00 0.00 H new ATOM 22 N GLU A 2 0.422 3.073 1.780 1.00 0.00 N ATOM 23 CA GLU A 2 0.652 2.492 0.458 1.00 0.00 C ATOM 24 C GLU A 2 0.139 1.061 0.384 1.00 0.00 C ATOM 25 O GLU A 2 0.218 0.312 1.356 1.00 0.00 O ATOM 26 CB GLU A 2 2.154 2.488 0.107 1.00 0.00 C ATOM 27 CG GLU A 2 3.044 3.226 1.092 1.00 0.00 C ATOM 28 CD GLU A 2 3.110 4.716 0.821 1.00 0.00 C ATOM 29 OE1 GLU A 2 2.789 5.128 -0.314 1.00 0.00 O ATOM 30 OE2 GLU A 2 3.482 5.472 1.743 1.00 0.00 O ATOM 0 H GLU A 2 0.333 2.390 2.532 1.00 0.00 H new ATOM 0 HA GLU A 2 0.108 3.111 -0.255 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.493 1.454 0.038 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.283 2.933 -0.880 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.673 3.061 2.104 1.00 0.00 H new ATOM 0 HG3 GLU A 2 4.050 2.809 1.049 1.00 0.00 H new ATOM 37 N ASP A 3 -0.340 0.662 -0.787 1.00 0.00 N ATOM 38 CA ASP A 3 -0.792 -0.706 -0.971 1.00 0.00 C ATOM 39 C ASP A 3 0.436 -1.593 -0.972 1.00 0.00 C ATOM 40 O ASP A 3 0.420 -2.707 -0.453 1.00 0.00 O ATOM 41 CB ASP A 3 -1.583 -0.863 -2.273 1.00 0.00 C ATOM 42 CG ASP A 3 -0.887 -0.223 -3.459 1.00 0.00 C ATOM 43 OD1 ASP A 3 0.229 0.308 -3.281 1.00 0.00 O ATOM 44 OD2 ASP A 3 -1.461 -0.252 -4.568 1.00 0.00 O ATOM 0 H ASP A 3 -0.424 1.258 -1.611 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.467 -0.989 -0.163 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -1.736 -1.923 -2.475 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.570 -0.416 -2.151 1.00 0.00 H new ATOM 49 N GLY A 4 1.529 -1.049 -1.504 1.00 0.00 N ATOM 50 CA GLY A 4 2.779 -1.764 -1.494 1.00 0.00 C ATOM 51 C GLY A 4 3.203 -2.004 -0.070 1.00 0.00 C ATOM 52 O GLY A 4 3.810 -3.024 0.255 1.00 0.00 O ATOM 0 H GLY A 4 1.564 -0.127 -1.939 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.672 -2.713 -2.019 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.542 -1.192 -2.022 1.00 0.00 H new ATOM 56 N ARG A 5 2.834 -1.056 0.791 1.00 0.00 N ATOM 57 CA ARG A 5 3.124 -1.155 2.202 1.00 0.00 C ATOM 58 C ARG A 5 2.436 -2.404 2.739 1.00 0.00 C ATOM 59 O ARG A 5 2.984 -3.134 3.562 1.00 0.00 O ATOM 60 CB ARG A 5 2.676 0.124 2.930 1.00 0.00 C ATOM 61 CG ARG A 5 2.144 -0.084 4.341 1.00 0.00 C ATOM 62 CD ARG A 5 3.164 0.328 5.391 1.00 0.00 C ATOM 63 NE ARG A 5 2.800 -0.145 6.724 1.00 0.00 N ATOM 64 CZ ARG A 5 3.014 -1.387 7.155 1.00 0.00 C ATOM 65 NH1 ARG A 5 3.588 -2.283 6.362 1.00 0.00 N ATOM 66 NH2 ARG A 5 2.653 -1.733 8.383 1.00 0.00 N ATOM 0 H ARG A 5 2.331 -0.210 0.524 1.00 0.00 H new ATOM 0 HA ARG A 5 4.196 -1.246 2.374 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.521 0.811 2.975 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.902 0.609 2.335 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.230 0.494 4.475 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.881 -1.133 4.480 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.143 -0.068 5.121 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.252 1.414 5.404 1.00 0.00 H new ATOM 0 HE ARG A 5 2.356 0.515 7.363 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.868 -2.022 5.417 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.749 -3.232 6.698 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.212 -1.048 8.997 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.817 -2.684 8.714 1.00 0.00 H new ATOM 80 N THR A 6 1.240 -2.645 2.208 1.00 0.00 N ATOM 81 CA THR A 6 0.439 -3.808 2.555 1.00 0.00 C ATOM 82 C THR A 6 -0.820 -3.827 1.693 1.00 0.00 C ATOM 83 O THR A 6 -1.759 -3.072 1.938 1.00 0.00 O ATOM 84 CB THR A 6 0.068 -3.810 4.044 1.00 0.00 C ATOM 85 OG1 THR A 6 1.227 -3.824 4.857 1.00 0.00 O ATOM 86 CG2 THR A 6 -0.778 -4.999 4.445 1.00 0.00 C ATOM 0 H THR A 6 0.800 -2.033 1.521 1.00 0.00 H new ATOM 0 HA THR A 6 1.028 -4.705 2.365 1.00 0.00 H new ATOM 0 HB THR A 6 -0.508 -2.897 4.195 1.00 0.00 H new ATOM 0 HG1 THR A 6 2.011 -4.027 4.305 1.00 0.00 H new ATOM 0 HG21 THR A 6 -1.006 -4.941 5.509 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.707 -4.994 3.874 1.00 0.00 H new ATOM 0 HG23 THR A 6 -0.232 -5.920 4.241 1.00 0.00 H new ATOM 94 N LEU A 7 -0.811 -4.676 0.661 1.00 0.00 N ATOM 95 CA LEU A 7 -1.930 -4.795 -0.284 1.00 0.00 C ATOM 96 C LEU A 7 -3.277 -4.453 0.344 1.00 0.00 C ATOM 97 O LEU A 7 -3.652 -5.003 1.379 1.00 0.00 O ATOM 98 CB LEU A 7 -1.993 -6.205 -0.863 1.00 0.00 C ATOM 99 CG LEU A 7 -0.864 -6.561 -1.834 1.00 0.00 C ATOM 100 CD1 LEU A 7 -0.362 -7.973 -1.578 1.00 0.00 C ATOM 101 CD2 LEU A 7 -1.334 -6.413 -3.274 1.00 0.00 C ATOM 0 H LEU A 7 -0.030 -5.300 0.456 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.739 -4.070 -1.075 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.982 -6.920 -0.040 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.946 -6.327 -1.378 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.038 -5.870 -1.668 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.440 -8.207 -2.278 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.015 -8.046 -0.558 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.180 -8.680 -1.714 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.519 -6.670 -3.951 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.177 -7.080 -3.452 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.642 -5.383 -3.452 1.00 0.00 H new ATOM 113 N SER A 8 -4.001 -3.541 -0.307 1.00 0.00 N ATOM 114 CA SER A 8 -5.318 -3.109 0.154 1.00 0.00 C ATOM 115 C SER A 8 -5.363 -2.971 1.672 1.00 0.00 C ATOM 116 O SER A 8 -6.390 -3.228 2.300 1.00 0.00 O ATOM 117 CB SER A 8 -6.387 -4.096 -0.304 1.00 0.00 C ATOM 118 OG SER A 8 -6.316 -4.316 -1.702 1.00 0.00 O ATOM 0 H SER A 8 -3.691 -3.084 -1.165 1.00 0.00 H new ATOM 0 HA SER A 8 -5.515 -2.130 -0.282 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.262 -5.042 0.223 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.374 -3.714 -0.043 1.00 0.00 H new ATOM 0 HG SER A 8 -7.011 -4.954 -1.969 1.00 0.00 H new ATOM 124 N ASP A 9 -4.238 -2.582 2.255 1.00 0.00 N ATOM 125 CA ASP A 9 -4.142 -2.432 3.700 1.00 0.00 C ATOM 126 C ASP A 9 -3.371 -1.180 4.084 1.00 0.00 C ATOM 127 O ASP A 9 -3.920 -0.256 4.683 1.00 0.00 O ATOM 128 CB ASP A 9 -3.445 -3.648 4.286 1.00 0.00 C ATOM 129 CG ASP A 9 -4.345 -4.459 5.198 1.00 0.00 C ATOM 130 OD1 ASP A 9 -5.489 -4.755 4.792 1.00 0.00 O ATOM 131 OD2 ASP A 9 -3.908 -4.797 6.317 1.00 0.00 O ATOM 0 H ASP A 9 -3.379 -2.365 1.750 1.00 0.00 H new ATOM 0 HA ASP A 9 -5.153 -2.343 4.098 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.090 -4.284 3.475 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.567 -3.324 4.844 1.00 0.00 H new ATOM 136 N TYR A 10 -2.091 -1.166 3.726 1.00 0.00 N ATOM 137 CA TYR A 10 -1.217 -0.038 4.016 1.00 0.00 C ATOM 138 C TYR A 10 -0.851 -0.010 5.497 1.00 0.00 C ATOM 139 O TYR A 10 -0.934 -1.074 6.146 1.00 0.00 O ATOM 140 CB TYR A 10 -1.884 1.284 3.624 1.00 0.00 C ATOM 141 CG TYR A 10 -2.369 1.355 2.188 1.00 0.00 C ATOM 142 CD1 TYR A 10 -2.854 0.235 1.515 1.00 0.00 C ATOM 143 CD2 TYR A 10 -2.348 2.564 1.505 1.00 0.00 C ATOM 144 CE1 TYR A 10 -3.297 0.326 0.212 1.00 0.00 C ATOM 145 CE2 TYR A 10 -2.792 2.659 0.202 1.00 0.00 C ATOM 146 CZ TYR A 10 -3.265 1.538 -0.441 1.00 0.00 C ATOM 147 OH TYR A 10 -3.707 1.628 -1.740 1.00 0.00 O ATOM 148 OXT TYR A 10 -0.483 1.074 5.994 1.00 0.00 O ATOM 0 H TYR A 10 -1.634 -1.931 3.230 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.308 -0.160 3.427 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.732 1.457 4.287 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.176 2.095 3.793 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.883 -0.718 2.021 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.977 3.447 2.004 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.668 -0.552 -0.295 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.768 3.609 -0.311 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.618 2.553 -2.053 1.00 0.00 H new TER 158 TYR A 10