USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 84 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 169:sc= -0.128 (180deg=-0.405) USER MOD Single : A 2 ASN :FLIP amide:sc= -0.878 F(o=-6!,f=-0.88) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -93:sc= 0.273 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 4.794 3.343 11.587 1.00 0.00 N ATOM 8 CA MET A 1 4.548 4.157 10.402 1.00 0.00 C ATOM 9 C MET A 1 4.816 3.364 9.127 1.00 0.00 C ATOM 10 O MET A 1 5.952 3.287 8.658 1.00 0.00 O ATOM 11 CB MET A 1 5.420 5.417 10.430 1.00 0.00 C ATOM 12 CG MET A 1 6.876 5.147 10.775 1.00 0.00 C ATOM 13 SD MET A 1 7.867 6.652 10.836 1.00 0.00 S ATOM 14 CE MET A 1 9.476 5.983 11.246 1.00 0.00 C ATOM 0 H1 MET A 1 4.787 3.949 12.432 1.00 0.00 H new ATOM 0 H2 MET A 1 4.050 2.621 11.673 1.00 0.00 H new ATOM 0 H3 MET A 1 5.720 2.878 11.502 1.00 0.00 H new ATOM 0 HA MET A 1 3.498 4.451 10.408 1.00 0.00 H new ATOM 0 HB2 MET A 1 5.371 5.903 9.456 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.008 6.117 11.157 1.00 0.00 H new ATOM 0 HG2 MET A 1 6.929 4.643 11.740 1.00 0.00 H new ATOM 0 HG3 MET A 1 7.300 4.467 10.036 1.00 0.00 H new ATOM 0 HE1 MET A 1 10.200 6.795 11.319 1.00 0.00 H new ATOM 0 HE2 MET A 1 9.420 5.460 12.200 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.789 5.287 10.468 1.00 0.00 H new ATOM 24 N ASN A 2 3.765 2.768 8.570 1.00 0.00 N ATOM 25 CA ASN A 2 3.899 1.989 7.345 1.00 0.00 C ATOM 26 C ASN A 2 3.520 2.824 6.135 1.00 0.00 C ATOM 27 O ASN A 2 2.414 3.359 6.049 1.00 0.00 O ATOM 28 CB ASN A 2 3.030 0.729 7.394 1.00 0.00 C ATOM 29 CG ASN A 2 3.353 -0.263 6.281 1.00 0.00 C ATOM 30 OD1 ASN A 2 3.615 0.236 5.070 1.00 0.00 O flip ATOM 31 ND2 ASN A 2 3.352 -1.473 6.504 1.00 0.00 N flip ATOM 0 H ASN A 2 2.817 2.810 8.945 1.00 0.00 H new ATOM 0 HA ASN A 2 4.943 1.689 7.259 1.00 0.00 H new ATOM 0 HB2 ASN A 2 3.164 0.240 8.359 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.981 1.015 7.324 1.00 0.00 H new ATOM 0 HD21 ASN A 2 3.147 -1.819 7.442 1.00 0.00 H new ATOM 0 HD22 ASN A 2 3.556 -2.130 5.751 1.00 0.00 H new ATOM 38 N TRP A 3 4.453 2.926 5.204 1.00 0.00 N ATOM 39 CA TRP A 3 4.240 3.671 3.980 1.00 0.00 C ATOM 40 C TRP A 3 5.280 3.284 2.947 1.00 0.00 C ATOM 41 O TRP A 3 4.960 2.605 1.972 1.00 0.00 O ATOM 42 CB TRP A 3 4.258 5.179 4.242 1.00 0.00 C ATOM 43 CG TRP A 3 5.435 5.662 5.032 1.00 0.00 C ATOM 44 CD1 TRP A 3 5.609 5.586 6.378 1.00 0.00 C ATOM 45 CD2 TRP A 3 6.596 6.306 4.515 1.00 0.00 C ATOM 46 NE1 TRP A 3 6.804 6.162 6.734 1.00 0.00 N ATOM 47 CE2 TRP A 3 7.430 6.610 5.602 1.00 0.00 C ATOM 48 CE3 TRP A 3 7.004 6.654 3.233 1.00 0.00 C ATOM 49 CZ2 TRP A 3 8.652 7.253 5.444 1.00 0.00 C ATOM 50 CZ3 TRP A 3 8.220 7.290 3.070 1.00 0.00 C ATOM 51 CH2 TRP A 3 9.032 7.586 4.172 1.00 0.00 C ATOM 0 H TRP A 3 5.375 2.496 5.277 1.00 0.00 H new ATOM 0 HA TRP A 3 3.254 3.419 3.589 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.241 5.701 3.285 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.345 5.453 4.771 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.909 5.138 7.068 1.00 0.00 H new ATOM 0 HE1 TRP A 3 7.165 6.243 7.684 1.00 0.00 H new ATOM 0 HE3 TRP A 3 6.382 6.431 2.379 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 9.279 7.481 6.294 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 8.549 7.563 2.078 1.00 0.00 H new ATOM 0 HH2 TRP A 3 9.976 8.087 4.015 1.00 0.00 H new ATOM 62 N THR A 4 6.527 3.677 3.202 1.00 0.00 N ATOM 63 CA THR A 4 7.640 3.405 2.304 1.00 0.00 C ATOM 64 C THR A 4 7.153 3.178 0.874 1.00 0.00 C ATOM 65 O THR A 4 7.635 2.288 0.172 1.00 0.00 O ATOM 66 CB THR A 4 8.449 2.179 2.773 1.00 0.00 C ATOM 67 OG1 THR A 4 8.637 2.236 4.192 1.00 0.00 O ATOM 68 CG2 THR A 4 9.807 2.126 2.086 1.00 0.00 C ATOM 0 H THR A 4 6.791 4.194 4.041 1.00 0.00 H new ATOM 0 HA THR A 4 8.287 4.282 2.321 1.00 0.00 H new ATOM 0 HB THR A 4 7.890 1.281 2.509 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.150 1.454 4.486 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.357 1.252 2.435 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.667 2.060 1.007 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.371 3.028 2.324 1.00 0.00 H new ATOM 76 N GLY A 5 6.193 3.995 0.447 1.00 0.00 N ATOM 77 CA GLY A 5 5.636 3.849 -0.881 1.00 0.00 C ATOM 78 C GLY A 5 4.813 5.048 -1.317 1.00 0.00 C ATOM 79 O GLY A 5 3.988 4.945 -2.219 1.00 0.00 O ATOM 0 H GLY A 5 5.793 4.754 0.999 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.446 3.694 -1.593 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.011 2.957 -0.910 1.00 0.00 H new ATOM 83 N LEU A 6 5.022 6.183 -0.667 1.00 0.00 N ATOM 84 CA LEU A 6 4.291 7.405 -1.009 1.00 0.00 C ATOM 85 C LEU A 6 5.184 8.409 -1.729 1.00 0.00 C ATOM 86 O LEU A 6 4.867 9.597 -1.797 1.00 0.00 O ATOM 87 CB LEU A 6 3.726 8.044 0.256 1.00 0.00 C ATOM 88 CG LEU A 6 4.703 8.114 1.432 1.00 0.00 C ATOM 89 CD1 LEU A 6 5.702 9.247 1.249 1.00 0.00 C ATOM 90 CD2 LEU A 6 3.956 8.270 2.745 1.00 0.00 C ATOM 0 H LEU A 6 5.688 6.289 0.098 1.00 0.00 H new ATOM 0 HA LEU A 6 3.478 7.129 -1.681 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.393 9.054 0.018 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.845 7.483 0.567 1.00 0.00 H new ATOM 0 HG LEU A 6 5.257 7.176 1.460 1.00 0.00 H new ATOM 0 HD11 LEU A 6 6.383 9.272 2.100 1.00 0.00 H new ATOM 0 HD12 LEU A 6 6.271 9.086 0.333 1.00 0.00 H new ATOM 0 HD13 LEU A 6 5.169 10.195 1.183 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.671 8.318 3.567 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.368 9.187 2.722 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.293 7.417 2.890 1.00 0.00 H new ATOM 102 N TYR A 7 6.292 7.928 -2.269 1.00 0.00 N ATOM 103 CA TYR A 7 7.238 8.793 -2.963 1.00 0.00 C ATOM 104 C TYR A 7 7.797 8.156 -4.238 1.00 0.00 C ATOM 105 O TYR A 7 7.756 8.766 -5.307 1.00 0.00 O ATOM 106 CB TYR A 7 8.382 9.174 -2.021 1.00 0.00 C ATOM 107 CG TYR A 7 9.060 7.981 -1.396 1.00 0.00 C ATOM 108 CD1 TYR A 7 8.316 7.041 -0.710 1.00 0.00 C ATOM 109 CD2 TYR A 7 10.430 7.782 -1.505 1.00 0.00 C ATOM 110 CE1 TYR A 7 8.898 5.941 -0.150 1.00 0.00 C ATOM 111 CE2 TYR A 7 11.032 6.673 -0.939 1.00 0.00 C ATOM 112 CZ TYR A 7 10.259 5.753 -0.261 1.00 0.00 C ATOM 113 OH TYR A 7 10.847 4.644 0.302 1.00 0.00 O ATOM 0 H TYR A 7 6.560 6.944 -2.241 1.00 0.00 H new ATOM 0 HA TYR A 7 6.693 9.687 -3.267 1.00 0.00 H new ATOM 0 HB2 TYR A 7 9.120 9.755 -2.573 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.995 9.818 -1.232 1.00 0.00 H new ATOM 0 HD1 TYR A 7 7.249 7.180 -0.615 1.00 0.00 H new ATOM 0 HD2 TYR A 7 11.033 8.502 -2.038 1.00 0.00 H new ATOM 0 HE1 TYR A 7 8.293 5.219 0.379 1.00 0.00 H new ATOM 0 HE2 TYR A 7 12.099 6.528 -1.027 1.00 0.00 H new ATOM 0 HH TYR A 7 11.812 4.663 0.131 1.00 0.00 H new ATOM 123 N THR A 8 8.317 6.937 -4.128 1.00 0.00 N ATOM 124 CA THR A 8 8.895 6.248 -5.282 1.00 0.00 C ATOM 125 C THR A 8 8.094 5.016 -5.672 1.00 0.00 C ATOM 126 O THR A 8 8.592 4.146 -6.387 1.00 0.00 O ATOM 127 CB THR A 8 10.339 5.806 -5.000 1.00 0.00 C ATOM 128 OG1 THR A 8 10.362 4.947 -3.856 1.00 0.00 O ATOM 129 CG2 THR A 8 11.244 7.007 -4.769 1.00 0.00 C ATOM 0 H THR A 8 8.351 6.407 -3.257 1.00 0.00 H new ATOM 0 HA THR A 8 8.874 6.966 -6.102 1.00 0.00 H new ATOM 0 HB THR A 8 10.712 5.266 -5.870 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.540 5.478 -3.052 1.00 0.00 H new ATOM 0 HG21 THR A 8 12.260 6.665 -4.572 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.241 7.641 -5.656 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.881 7.577 -3.914 1.00 0.00 H new ATOM 137 N LEU A 9 6.856 4.942 -5.212 1.00 0.00 N ATOM 138 CA LEU A 9 6.011 3.797 -5.518 1.00 0.00 C ATOM 139 C LEU A 9 4.574 4.215 -5.759 1.00 0.00 C ATOM 140 O LEU A 9 4.018 3.981 -6.830 1.00 0.00 O ATOM 141 CB LEU A 9 6.084 2.777 -4.384 1.00 0.00 C ATOM 142 CG LEU A 9 7.466 2.156 -4.175 1.00 0.00 C ATOM 143 CD1 LEU A 9 7.505 1.371 -2.879 1.00 0.00 C ATOM 144 CD2 LEU A 9 7.837 1.267 -5.352 1.00 0.00 C ATOM 0 H LEU A 9 6.415 5.654 -4.630 1.00 0.00 H new ATOM 0 HA LEU A 9 6.381 3.341 -6.436 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.773 3.260 -3.458 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.368 1.980 -4.583 1.00 0.00 H new ATOM 0 HG LEU A 9 8.198 2.961 -4.111 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.496 0.936 -2.747 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.286 2.036 -2.044 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.761 0.575 -2.913 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.823 0.834 -5.185 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.102 0.468 -5.450 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.852 1.861 -6.266 1.00 0.00 H new ATOM 156 N LEU A 10 4.006 4.859 -4.759 1.00 0.00 N ATOM 157 CA LEU A 10 2.622 5.326 -4.801 1.00 0.00 C ATOM 158 C LEU A 10 1.692 4.298 -5.445 1.00 0.00 C ATOM 159 O LEU A 10 1.079 3.485 -4.752 1.00 0.00 O ATOM 160 CB LEU A 10 2.545 6.659 -5.539 1.00 0.00 C ATOM 161 CG LEU A 10 3.308 7.801 -4.863 1.00 0.00 C ATOM 162 CD1 LEU A 10 4.809 7.560 -4.925 1.00 0.00 C ATOM 163 CD2 LEU A 10 2.952 9.134 -5.503 1.00 0.00 C ATOM 0 H LEU A 10 4.488 5.077 -3.887 1.00 0.00 H new ATOM 0 HA LEU A 10 2.284 5.465 -3.774 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.935 6.525 -6.548 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.498 6.946 -5.637 1.00 0.00 H new ATOM 0 HG LEU A 10 3.013 7.833 -3.814 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.330 8.384 -4.438 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.049 6.627 -4.415 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.124 7.495 -5.966 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.504 9.934 -5.009 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.214 9.111 -6.561 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.882 9.314 -5.398 1.00 0.00 H new