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+ 138:sc= 0.0219 (180deg=-0.201) USER MOD Single : A 2 ASN :FLIP amide:sc= -1.3 F(o=-2.9!,f=-1.3) 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 -95:sc= 0.397 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 7.464 -0.889 9.400 1.00 0.00 N ATOM 8 CA MET A 1 6.913 -0.180 8.251 1.00 0.00 C ATOM 9 C MET A 1 7.582 -0.640 6.959 1.00 0.00 C ATOM 10 O MET A 1 8.750 -1.030 6.959 1.00 0.00 O ATOM 11 CB MET A 1 7.090 1.329 8.425 1.00 0.00 C ATOM 12 CG MET A 1 8.544 1.770 8.490 1.00 0.00 C ATOM 13 SD MET A 1 8.721 3.541 8.776 1.00 0.00 S ATOM 14 CE MET A 1 10.504 3.707 8.779 1.00 0.00 C ATOM 0 H1 MET A 1 7.605 -0.222 10.185 1.00 0.00 H new ATOM 0 H2 MET A 1 6.805 -1.637 9.695 1.00 0.00 H new ATOM 0 H3 MET A 1 8.377 -1.315 9.140 1.00 0.00 H new ATOM 0 HA MET A 1 5.849 -0.407 8.188 1.00 0.00 H new ATOM 0 HB2 MET A 1 6.601 1.841 7.597 1.00 0.00 H new ATOM 0 HB3 MET A 1 6.583 1.643 9.338 1.00 0.00 H new ATOM 0 HG2 MET A 1 9.050 1.225 9.287 1.00 0.00 H new ATOM 0 HG3 MET A 1 9.042 1.505 7.557 1.00 0.00 H new ATOM 0 HE1 MET A 1 10.772 4.750 8.945 1.00 0.00 H new ATOM 0 HE2 MET A 1 10.925 3.093 9.575 1.00 0.00 H new ATOM 0 HE3 MET A 1 10.902 3.379 7.819 1.00 0.00 H new ATOM 24 N ASN A 2 6.835 -0.593 5.859 1.00 0.00 N ATOM 25 CA ASN A 2 7.359 -1.008 4.563 1.00 0.00 C ATOM 26 C ASN A 2 6.885 -0.081 3.452 1.00 0.00 C ATOM 27 O ASN A 2 7.396 -0.145 2.333 1.00 0.00 O ATOM 28 CB ASN A 2 6.925 -2.440 4.240 1.00 0.00 C ATOM 29 CG ASN A 2 7.412 -2.901 2.877 1.00 0.00 C ATOM 30 OD1 ASN A 2 6.732 -2.462 1.818 1.00 0.00 O flip ATOM 31 ND2 ASN A 2 8.400 -3.629 2.773 1.00 0.00 N flip ATOM 0 H ASN A 2 5.867 -0.272 5.840 1.00 0.00 H new ATOM 0 HA ASN A 2 8.446 -0.960 4.622 1.00 0.00 H new ATOM 0 HB2 ASN A 2 7.308 -3.114 5.006 1.00 0.00 H new ATOM 0 HB3 ASN A 2 5.837 -2.503 4.274 1.00 0.00 H new ATOM 0 HD21 ASN A 2 8.892 -3.943 3.609 1.00 0.00 H new ATOM 0 HD22 ASN A 2 8.726 -3.918 1.851 1.00 0.00 H new ATOM 38 N TRP A 3 5.922 0.787 3.764 1.00 0.00 N ATOM 39 CA TRP A 3 5.371 1.699 2.773 1.00 0.00 C ATOM 40 C TRP A 3 6.430 2.122 1.772 1.00 0.00 C ATOM 41 O TRP A 3 6.360 1.734 0.607 1.00 0.00 O ATOM 42 CB TRP A 3 4.733 2.918 3.443 1.00 0.00 C ATOM 43 CG TRP A 3 5.631 3.655 4.387 1.00 0.00 C ATOM 44 CD1 TRP A 3 5.894 3.347 5.684 1.00 0.00 C ATOM 45 CD2 TRP A 3 6.372 4.836 4.099 1.00 0.00 C ATOM 46 NE1 TRP A 3 6.745 4.280 6.229 1.00 0.00 N ATOM 47 CE2 TRP A 3 7.054 5.206 5.268 1.00 0.00 C ATOM 48 CE3 TRP A 3 6.518 5.612 2.960 1.00 0.00 C ATOM 49 CZ2 TRP A 3 7.871 6.330 5.326 1.00 0.00 C ATOM 50 CZ3 TRP A 3 7.328 6.729 3.008 1.00 0.00 C ATOM 51 CH2 TRP A 3 7.996 7.081 4.188 1.00 0.00 C ATOM 0 H TRP A 3 5.511 0.874 4.694 1.00 0.00 H new ATOM 0 HA TRP A 3 4.590 1.168 2.229 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.399 3.608 2.668 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.845 2.594 3.986 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.493 2.494 6.210 1.00 0.00 H new ATOM 0 HE1 TRP A 3 7.089 4.282 7.189 1.00 0.00 H new ATOM 0 HE3 TRP A 3 6.005 5.347 2.047 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.388 6.600 6.235 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 7.448 7.339 2.125 1.00 0.00 H new ATOM 0 HH2 TRP A 3 8.621 7.961 4.200 1.00 0.00 H new ATOM 62 N THR A 4 7.428 2.865 2.251 1.00 0.00 N ATOM 63 CA THR A 4 8.516 3.369 1.419 1.00 0.00 C ATOM 64 C THR A 4 8.151 3.328 -0.064 1.00 0.00 C ATOM 65 O THR A 4 8.943 2.891 -0.900 1.00 0.00 O ATOM 66 CB THR A 4 9.811 2.566 1.650 1.00 0.00 C ATOM 67 OG1 THR A 4 9.995 2.329 3.051 1.00 0.00 O ATOM 68 CG2 THR A 4 11.019 3.314 1.102 1.00 0.00 C ATOM 0 H THR A 4 7.503 3.134 3.232 1.00 0.00 H new ATOM 0 HA THR A 4 8.683 4.406 1.710 1.00 0.00 H new ATOM 0 HB THR A 4 9.720 1.615 1.125 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.819 1.817 3.191 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.921 2.727 1.277 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.893 3.474 0.031 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.110 4.277 1.605 1.00 0.00 H new ATOM 76 N GLY A 5 6.944 3.791 -0.386 1.00 0.00 N ATOM 77 CA GLY A 5 6.492 3.770 -1.761 1.00 0.00 C ATOM 78 C GLY A 5 5.135 4.428 -1.950 1.00 0.00 C ATOM 79 O GLY A 5 4.415 4.107 -2.891 1.00 0.00 O ATOM 0 H GLY A 5 6.276 4.178 0.281 1.00 0.00 H new ATOM 0 HA2 GLY A 5 7.226 4.278 -2.387 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.440 2.737 -2.105 1.00 0.00 H new ATOM 83 N LEU A 6 4.779 5.332 -1.043 1.00 0.00 N ATOM 84 CA LEU A 6 3.507 6.048 -1.124 1.00 0.00 C ATOM 85 C LEU A 6 3.731 7.495 -1.544 1.00 0.00 C ATOM 86 O LEU A 6 2.895 8.365 -1.304 1.00 0.00 O ATOM 87 CB LEU A 6 2.800 6.016 0.228 1.00 0.00 C ATOM 88 CG LEU A 6 3.712 6.248 1.434 1.00 0.00 C ATOM 89 CD1 LEU A 6 4.148 7.703 1.525 1.00 0.00 C ATOM 90 CD2 LEU A 6 3.029 5.818 2.719 1.00 0.00 C ATOM 0 H LEU A 6 5.354 5.588 -0.240 1.00 0.00 H new ATOM 0 HA LEU A 6 2.885 5.555 -1.871 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.017 6.774 0.231 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.308 5.050 0.342 1.00 0.00 H new ATOM 0 HG LEU A 6 4.604 5.636 1.295 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.795 7.835 2.392 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.692 7.977 0.621 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.270 8.340 1.627 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.697 5.993 3.562 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.114 6.395 2.855 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.784 4.757 2.664 1.00 0.00 H new ATOM 102 N TYR A 7 4.867 7.734 -2.180 1.00 0.00 N ATOM 103 CA TYR A 7 5.236 9.071 -2.620 1.00 0.00 C ATOM 104 C TYR A 7 5.969 9.061 -3.965 1.00 0.00 C ATOM 105 O TYR A 7 5.702 9.900 -4.826 1.00 0.00 O ATOM 106 CB TYR A 7 6.121 9.724 -1.558 1.00 0.00 C ATOM 107 CG TYR A 7 7.316 8.879 -1.193 1.00 0.00 C ATOM 108 CD1 TYR A 7 7.139 7.572 -0.781 1.00 0.00 C ATOM 109 CD2 TYR A 7 8.612 9.369 -1.284 1.00 0.00 C ATOM 110 CE1 TYR A 7 8.197 6.772 -0.471 1.00 0.00 C ATOM 111 CE2 TYR A 7 9.694 8.570 -0.965 1.00 0.00 C ATOM 112 CZ TYR A 7 9.481 7.268 -0.560 1.00 0.00 C ATOM 113 OH TYR A 7 10.552 6.461 -0.247 1.00 0.00 O ATOM 0 H TYR A 7 5.554 7.014 -2.404 1.00 0.00 H new ATOM 0 HA TYR A 7 4.317 9.641 -2.756 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.464 10.692 -1.923 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.528 9.912 -0.663 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.138 7.175 -0.703 1.00 0.00 H new ATOM 0 HD2 TYR A 7 8.777 10.386 -1.608 1.00 0.00 H new ATOM 0 HE1 TYR A 7 8.031 5.752 -0.156 1.00 0.00 H new ATOM 0 HE2 TYR A 7 10.698 8.962 -1.032 1.00 0.00 H new ATOM 0 HH TYR A 7 11.385 6.964 -0.363 1.00 0.00 H new ATOM 123 N THR A 8 6.891 8.113 -4.144 1.00 0.00 N ATOM 124 CA THR A 8 7.670 8.036 -5.382 1.00 0.00 C ATOM 125 C THR A 8 7.450 6.730 -6.139 1.00 0.00 C ATOM 126 O THR A 8 8.234 6.381 -7.023 1.00 0.00 O ATOM 127 CB THR A 8 9.176 8.187 -5.099 1.00 0.00 C ATOM 128 OG1 THR A 8 9.583 7.249 -4.094 1.00 0.00 O ATOM 129 CG2 THR A 8 9.502 9.602 -4.644 1.00 0.00 C ATOM 0 H THR A 8 7.115 7.395 -3.455 1.00 0.00 H new ATOM 0 HA THR A 8 7.318 8.859 -6.004 1.00 0.00 H new ATOM 0 HB THR A 8 9.719 7.986 -6.022 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.565 7.683 -3.215 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.571 9.685 -4.450 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.219 10.309 -5.424 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.949 9.827 -3.732 1.00 0.00 H new ATOM 137 N LEU A 9 6.385 6.017 -5.805 1.00 0.00 N ATOM 138 CA LEU A 9 6.079 4.752 -6.470 1.00 0.00 C ATOM 139 C LEU A 9 4.586 4.499 -6.489 1.00 0.00 C ATOM 140 O LEU A 9 4.007 4.137 -7.513 1.00 0.00 O ATOM 141 CB LEU A 9 6.801 3.596 -5.778 1.00 0.00 C ATOM 142 CG LEU A 9 8.307 3.527 -6.043 1.00 0.00 C ATOM 143 CD1 LEU A 9 8.939 2.413 -5.230 1.00 0.00 C ATOM 144 CD2 LEU A 9 8.582 3.326 -7.527 1.00 0.00 C ATOM 0 H LEU A 9 5.719 6.288 -5.082 1.00 0.00 H new ATOM 0 HA LEU A 9 6.429 4.819 -7.500 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.639 3.677 -4.703 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.347 2.659 -6.099 1.00 0.00 H new ATOM 0 HG LEU A 9 8.753 4.473 -5.737 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.010 2.378 -5.431 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.775 2.599 -4.169 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.487 1.460 -5.506 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.658 3.280 -7.695 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.122 2.395 -7.859 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.163 4.159 -8.091 1.00 0.00 H new ATOM 156 N LEU A 10 3.981 4.700 -5.339 1.00 0.00 N ATOM 157 CA LEU A 10 2.546 4.514 -5.160 1.00 0.00 C ATOM 158 C LEU A 10 2.107 3.118 -5.591 1.00 0.00 C ATOM 159 O LEU A 10 0.914 2.845 -5.729 1.00 0.00 O ATOM 160 CB LEU A 10 1.791 5.591 -5.934 1.00 0.00 C ATOM 161 CG LEU A 10 2.434 6.982 -5.872 1.00 0.00 C ATOM 162 CD1 LEU A 10 1.452 8.046 -6.341 1.00 0.00 C ATOM 163 CD2 LEU A 10 2.933 7.288 -4.463 1.00 0.00 C ATOM 0 H LEU A 10 4.467 4.999 -4.494 1.00 0.00 H new ATOM 0 HA LEU A 10 2.312 4.609 -4.100 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.714 5.285 -6.977 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.775 5.656 -5.545 1.00 0.00 H new ATOM 0 HG LEU A 10 3.294 6.991 -6.542 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.926 9.026 -6.290 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.155 7.839 -7.369 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.570 8.035 -5.700 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.385 8.280 -4.444 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.096 7.258 -3.766 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.675 6.545 -4.171 1.00 0.00 H new