USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 73 hydrogens (2 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 CYS N :NH3+ -153:sc= 0.282 (180deg=0.0334) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.226 16.837 -9.945 1.00 0.00 N ATOM 2 CA CYS A 1 5.021 18.068 -10.143 1.00 0.00 C ATOM 3 C CYS A 1 5.899 17.972 -11.418 1.00 0.00 C ATOM 4 O CYS A 1 6.591 16.974 -11.649 1.00 0.00 O ATOM 5 CB CYS A 1 5.860 18.376 -8.888 1.00 0.00 C ATOM 6 SG CYS A 1 6.927 16.993 -8.433 1.00 0.00 S ATOM 0 H1 CYS A 1 3.361 17.064 -9.415 1.00 0.00 H new ATOM 0 H2 CYS A 1 3.970 16.437 -10.870 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.787 16.143 -9.411 1.00 0.00 H new ATOM 0 HA CYS A 1 4.334 18.901 -10.295 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.470 19.261 -9.068 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.196 18.611 -8.056 1.00 0.00 H new ATOM 13 N ALA A 2 5.875 19.046 -12.227 1.00 0.00 N ATOM 14 CA ALA A 2 6.646 19.131 -13.498 1.00 0.00 C ATOM 15 C ALA A 2 8.149 19.519 -13.361 1.00 0.00 C ATOM 16 O ALA A 2 8.978 18.939 -14.069 1.00 0.00 O ATOM 17 CB ALA A 2 5.916 20.105 -14.445 1.00 0.00 C ATOM 0 H ALA A 2 5.325 19.881 -12.027 1.00 0.00 H new ATOM 0 HA ALA A 2 6.679 18.119 -13.901 1.00 0.00 H new ATOM 0 HB1 ALA A 2 6.466 20.181 -15.383 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.910 19.735 -14.643 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.855 21.089 -13.979 1.00 0.00 H new ATOM 23 N ASN A 3 8.502 20.492 -12.493 1.00 0.00 N ATOM 24 CA ASN A 3 9.884 21.045 -12.397 1.00 0.00 C ATOM 25 C ASN A 3 10.910 20.066 -11.721 1.00 0.00 C ATOM 26 O ASN A 3 10.504 19.290 -10.848 1.00 0.00 O ATOM 27 CB ASN A 3 9.854 22.396 -11.626 1.00 0.00 C ATOM 28 CG ASN A 3 9.186 23.568 -12.372 1.00 0.00 C ATOM 29 OD1 ASN A 3 9.719 24.091 -13.350 1.00 0.00 O ATOM 30 ND2 ASN A 3 8.019 24.004 -11.925 1.00 0.00 N ATOM 0 H ASN A 3 7.846 20.919 -11.839 1.00 0.00 H new ATOM 0 HA ASN A 3 10.231 21.194 -13.419 1.00 0.00 H new ATOM 0 HB2 ASN A 3 9.332 22.244 -10.681 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.878 22.679 -11.383 1.00 0.00 H new ATOM 0 HD21 ASN A 3 7.552 24.781 -12.392 1.00 0.00 H new ATOM 0 HD22 ASN A 3 7.587 23.563 -11.113 1.00 0.00 H new ATOM 37 N PRO A 4 12.234 20.074 -12.065 1.00 0.00 N ATOM 38 CA PRO A 4 13.238 19.120 -11.521 1.00 0.00 C ATOM 39 C PRO A 4 13.606 19.204 -10.005 1.00 0.00 C ATOM 40 O PRO A 4 13.975 18.171 -9.437 1.00 0.00 O ATOM 41 CB PRO A 4 14.421 19.386 -12.463 1.00 0.00 C ATOM 42 CG PRO A 4 14.325 20.835 -12.879 1.00 0.00 C ATOM 43 CD PRO A 4 12.830 20.936 -13.106 1.00 0.00 C ATOM 0 HA PRO A 4 12.849 18.102 -11.511 1.00 0.00 H new ATOM 0 HB2 PRO A 4 15.368 19.189 -11.961 1.00 0.00 H new ATOM 0 HB3 PRO A 4 14.379 18.730 -13.332 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.677 21.517 -12.105 1.00 0.00 H new ATOM 0 HG3 PRO A 4 14.900 21.051 -13.779 1.00 0.00 H new ATOM 0 HD2 PRO A 4 12.484 21.965 -13.014 1.00 0.00 H new ATOM 0 HD3 PRO A 4 12.557 20.597 -14.105 1.00 0.00 H new ATOM 51 N ALA A 5 13.491 20.382 -9.352 1.00 0.00 N ATOM 52 CA ALA A 5 13.638 20.512 -7.879 1.00 0.00 C ATOM 53 C ALA A 5 12.274 20.224 -7.177 1.00 0.00 C ATOM 54 O ALA A 5 11.516 21.147 -6.859 1.00 0.00 O ATOM 55 CB ALA A 5 14.191 21.919 -7.574 1.00 0.00 C ATOM 0 H ALA A 5 13.295 21.265 -9.824 1.00 0.00 H new ATOM 0 HA ALA A 5 14.342 19.779 -7.485 1.00 0.00 H new ATOM 0 HB1 ALA A 5 14.308 22.038 -6.497 1.00 0.00 H new ATOM 0 HB2 ALA A 5 15.159 22.043 -8.060 1.00 0.00 H new ATOM 0 HB3 ALA A 5 13.498 22.672 -7.949 1.00 0.00 H new ATOM 61 N CYS A 6 11.958 18.927 -6.971 1.00 0.00 N ATOM 62 CA CYS A 6 10.655 18.476 -6.414 1.00 0.00 C ATOM 63 C CYS A 6 10.884 17.321 -5.398 1.00 0.00 C ATOM 64 O CYS A 6 10.703 17.542 -4.196 1.00 0.00 O ATOM 65 CB CYS A 6 9.679 18.138 -7.567 1.00 0.00 C ATOM 66 SG CYS A 6 8.111 17.532 -6.915 1.00 0.00 S ATOM 0 H CYS A 6 12.596 18.160 -7.185 1.00 0.00 H new ATOM 0 HA CYS A 6 10.177 19.275 -5.847 1.00 0.00 H new ATOM 0 HB2 CYS A 6 9.507 19.025 -8.177 1.00 0.00 H new ATOM 0 HB3 CYS A 6 10.124 17.385 -8.218 1.00 0.00 H new ATOM 71 N GLY A 7 11.274 16.112 -5.856 1.00 0.00 N ATOM 72 CA GLY A 7 11.514 14.962 -4.961 1.00 0.00 C ATOM 73 C GLY A 7 11.797 13.658 -5.750 1.00 0.00 C ATOM 74 O GLY A 7 11.187 13.423 -6.800 1.00 0.00 O ATOM 0 H GLY A 7 11.429 15.908 -6.843 1.00 0.00 H new ATOM 0 HA2 GLY A 7 12.359 15.181 -4.309 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.645 14.815 -4.319 1.00 0.00 H new ATOM 78 N ARG A 8 12.698 12.796 -5.233 1.00 0.00 N ATOM 79 CA ARG A 8 13.054 11.504 -5.886 1.00 0.00 C ATOM 80 C ARG A 8 12.966 10.405 -4.794 1.00 0.00 C ATOM 81 O ARG A 8 13.857 10.282 -3.945 1.00 0.00 O ATOM 82 CB ARG A 8 14.464 11.557 -6.538 1.00 0.00 C ATOM 83 CG ARG A 8 14.573 12.448 -7.800 1.00 0.00 C ATOM 84 CD ARG A 8 15.958 12.439 -8.478 1.00 0.00 C ATOM 85 NE ARG A 8 16.992 13.146 -7.680 1.00 0.00 N ATOM 86 CZ ARG A 8 18.286 13.257 -8.037 1.00 0.00 C ATOM 87 NH1 ARG A 8 18.796 12.746 -9.157 1.00 0.00 N ATOM 88 NH2 ARG A 8 19.099 13.912 -7.229 1.00 0.00 N ATOM 0 H ARG A 8 13.198 12.967 -4.361 1.00 0.00 H new ATOM 0 HA ARG A 8 12.364 11.287 -6.701 1.00 0.00 H new ATOM 0 HB2 ARG A 8 15.177 11.917 -5.796 1.00 0.00 H new ATOM 0 HB3 ARG A 8 14.763 10.543 -6.802 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.827 12.121 -8.524 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.324 13.473 -7.527 1.00 0.00 H new ATOM 0 HD2 ARG A 8 16.272 11.408 -8.640 1.00 0.00 H new ATOM 0 HD3 ARG A 8 15.880 12.906 -9.460 1.00 0.00 H new ATOM 0 HE ARG A 8 16.703 13.577 -6.802 1.00 0.00 H new ATOM 0 HH11 ARG A 8 18.196 12.234 -9.804 1.00 0.00 H new ATOM 0 HH12 ARG A 8 19.787 12.867 -9.368 1.00 0.00 H new ATOM 0 HH21 ARG A 8 18.741 14.316 -6.363 1.00 0.00 H new ATOM 0 HH22 ARG A 8 20.085 14.014 -7.470 1.00 0.00 H new ATOM 102 N HIS A 9 11.865 9.629 -4.816 1.00 0.00 N ATOM 103 CA HIS A 9 11.590 8.569 -3.806 1.00 0.00 C ATOM 104 C HIS A 9 11.053 7.302 -4.534 1.00 0.00 C ATOM 105 O HIS A 9 11.790 6.316 -4.630 1.00 0.00 O ATOM 106 CB HIS A 9 10.661 9.071 -2.658 1.00 0.00 C ATOM 107 CG HIS A 9 11.278 10.101 -1.707 1.00 0.00 C ATOM 108 ND1 HIS A 9 11.042 11.468 -1.763 1.00 0.00 N ATOM 109 CD2 HIS A 9 12.188 9.811 -0.672 1.00 0.00 C ATOM 110 CE1 HIS A 9 11.853 11.893 -0.744 1.00 0.00 C ATOM 111 NE2 HIS A 9 12.577 10.975 -0.030 1.00 0.00 N ATOM 0 H HIS A 9 11.139 9.713 -5.528 1.00 0.00 H new ATOM 0 HA HIS A 9 12.519 8.299 -3.303 1.00 0.00 H new ATOM 0 HB2 HIS A 9 9.766 9.505 -3.103 1.00 0.00 H new ATOM 0 HB3 HIS A 9 10.340 8.210 -2.072 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.534 8.821 -0.415 1.00 0.00 H new ATOM 0 HE1 HIS A 9 11.921 12.944 -0.505 1.00 0.00 H new ATOM 0 HE2 HIS A 9 13.219 11.110 0.751 1.00 0.00 H new ATOM 120 N TYR A 10 9.802 7.320 -5.048 1.00 0.00 N ATOM 121 CA TYR A 10 9.194 6.164 -5.755 1.00 0.00 C ATOM 122 C TYR A 10 9.504 6.241 -7.280 1.00 0.00 C ATOM 123 O TYR A 10 9.211 7.245 -7.939 1.00 0.00 O ATOM 124 CB TYR A 10 7.666 6.148 -5.458 1.00 0.00 C ATOM 125 CG TYR A 10 6.901 4.950 -6.054 1.00 0.00 C ATOM 126 CD1 TYR A 10 6.983 3.687 -5.457 1.00 0.00 C ATOM 127 CD2 TYR A 10 6.163 5.103 -7.233 1.00 0.00 C ATOM 128 CE1 TYR A 10 6.340 2.593 -6.034 1.00 0.00 C ATOM 129 CE2 TYR A 10 5.521 4.010 -7.809 1.00 0.00 C ATOM 130 CZ TYR A 10 5.610 2.755 -7.210 1.00 0.00 C ATOM 131 OH TYR A 10 4.990 1.675 -7.787 1.00 0.00 O ATOM 0 H TYR A 10 9.186 8.131 -4.986 1.00 0.00 H new ATOM 0 HA TYR A 10 9.622 5.227 -5.398 1.00 0.00 H new ATOM 0 HB2 TYR A 10 7.521 6.152 -4.378 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.226 7.068 -5.842 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.547 3.559 -4.545 1.00 0.00 H new ATOM 0 HD2 TYR A 10 6.091 6.075 -7.699 1.00 0.00 H new ATOM 0 HE1 TYR A 10 6.408 1.620 -5.570 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.954 4.135 -8.720 1.00 0.00 H new ATOM 0 HH TYR A 10 4.523 1.961 -8.600 1.00 0.00 H new ATOM 141 N SER A 11 10.034 5.130 -7.824 1.00 0.00 N ATOM 142 CA SER A 11 10.195 4.940 -9.291 1.00 0.00 C ATOM 143 C SER A 11 8.937 4.241 -9.887 1.00 0.00 C ATOM 144 O SER A 11 8.148 4.877 -10.584 1.00 0.00 O ATOM 145 CB SER A 11 11.525 4.213 -9.602 1.00 0.00 C ATOM 146 OG SER A 11 12.647 5.003 -9.218 1.00 0.00 O ATOM 0 H SER A 11 10.363 4.339 -7.270 1.00 0.00 H new ATOM 0 HA SER A 11 10.264 5.910 -9.784 1.00 0.00 H new ATOM 0 HB2 SER A 11 11.552 3.259 -9.076 1.00 0.00 H new ATOM 0 HB3 SER A 11 11.581 3.992 -10.668 1.00 0.00 H new ATOM 0 HG SER A 11 13.474 4.519 -9.424 1.00 0.00 H new HETATM 152 N NH2 A 12 8.691 2.956 -9.638 1.00 0.00 N TER 155 NH2 A 12