USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 71 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 CYS N :NH3+ -148:sc= 0.146 (180deg=0.00716) 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 5.303 15.748 -10.508 1.00 0.00 N ATOM 2 CA CYS A 1 5.568 17.203 -10.467 1.00 0.00 C ATOM 3 C CYS A 1 6.186 17.722 -11.792 1.00 0.00 C ATOM 4 O CYS A 1 6.962 17.031 -12.464 1.00 0.00 O ATOM 5 CB CYS A 1 6.451 17.544 -9.250 1.00 0.00 C ATOM 6 SG CYS A 1 8.072 16.756 -9.359 1.00 0.00 S ATOM 0 H1 CYS A 1 4.468 15.531 -9.928 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.128 15.455 -11.490 1.00 0.00 H new ATOM 0 H3 CYS A 1 6.127 15.234 -10.135 1.00 0.00 H new ATOM 0 HA CYS A 1 4.614 17.718 -10.356 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.576 18.625 -9.182 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.951 17.223 -8.336 1.00 0.00 H new ATOM 13 N ALA A 2 5.851 18.980 -12.135 1.00 0.00 N ATOM 14 CA ALA A 2 6.367 19.660 -13.355 1.00 0.00 C ATOM 15 C ALA A 2 7.865 20.089 -13.288 1.00 0.00 C ATOM 16 O ALA A 2 8.621 19.754 -14.204 1.00 0.00 O ATOM 17 CB ALA A 2 5.447 20.851 -13.689 1.00 0.00 C ATOM 0 H ALA A 2 5.218 19.558 -11.582 1.00 0.00 H new ATOM 0 HA ALA A 2 6.346 18.924 -14.159 1.00 0.00 H new ATOM 0 HB1 ALA A 2 5.816 21.357 -14.581 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.435 20.489 -13.869 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.439 21.550 -12.853 1.00 0.00 H new ATOM 23 N ASN A 3 8.290 20.810 -12.228 1.00 0.00 N ATOM 24 CA ASN A 3 9.699 21.273 -12.068 1.00 0.00 C ATOM 25 C ASN A 3 10.658 20.124 -11.591 1.00 0.00 C ATOM 26 O ASN A 3 10.207 19.243 -10.849 1.00 0.00 O ATOM 27 CB ASN A 3 9.759 22.466 -11.072 1.00 0.00 C ATOM 28 CG ASN A 3 9.143 23.785 -11.587 1.00 0.00 C ATOM 29 OD1 ASN A 3 9.725 24.477 -12.422 1.00 0.00 O ATOM 30 ND2 ASN A 3 7.967 24.157 -11.104 1.00 0.00 N ATOM 0 H ASN A 3 7.678 21.089 -11.462 1.00 0.00 H new ATOM 0 HA ASN A 3 10.046 21.595 -13.050 1.00 0.00 H new ATOM 0 HB2 ASN A 3 9.246 22.178 -10.154 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.801 22.648 -10.811 1.00 0.00 H new ATOM 0 HD21 ASN A 3 7.535 25.024 -11.424 1.00 0.00 H new ATOM 0 HD22 ASN A 3 7.493 23.576 -10.412 1.00 0.00 H new ATOM 37 N PRO A 4 11.974 20.089 -11.959 1.00 0.00 N ATOM 38 CA PRO A 4 12.889 18.959 -11.649 1.00 0.00 C ATOM 39 C PRO A 4 13.295 18.739 -10.157 1.00 0.00 C ATOM 40 O PRO A 4 13.318 17.584 -9.721 1.00 0.00 O ATOM 41 CB PRO A 4 14.060 19.268 -12.594 1.00 0.00 C ATOM 42 CG PRO A 4 14.100 20.769 -12.758 1.00 0.00 C ATOM 43 CD PRO A 4 12.616 21.056 -12.873 1.00 0.00 C ATOM 0 HA PRO A 4 12.410 17.992 -11.804 1.00 0.00 H new ATOM 0 HB2 PRO A 4 14.999 18.899 -12.181 1.00 0.00 H new ATOM 0 HB3 PRO A 4 13.920 18.777 -13.557 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.557 21.270 -11.905 1.00 0.00 H new ATOM 0 HG3 PRO A 4 14.655 21.078 -13.644 1.00 0.00 H new ATOM 0 HD2 PRO A 4 12.388 22.083 -12.587 1.00 0.00 H new ATOM 0 HD3 PRO A 4 12.266 20.925 -13.897 1.00 0.00 H new ATOM 51 N ALA A 5 13.598 19.807 -9.387 1.00 0.00 N ATOM 52 CA ALA A 5 13.935 19.698 -7.944 1.00 0.00 C ATOM 53 C ALA A 5 12.646 19.812 -7.074 1.00 0.00 C ATOM 54 O ALA A 5 12.312 20.893 -6.573 1.00 0.00 O ATOM 55 CB ALA A 5 14.984 20.781 -7.616 1.00 0.00 C ATOM 0 H ALA A 5 13.617 20.763 -9.741 1.00 0.00 H new ATOM 0 HA ALA A 5 14.364 18.723 -7.713 1.00 0.00 H new ATOM 0 HB1 ALA A 5 15.249 20.723 -6.560 1.00 0.00 H new ATOM 0 HB2 ALA A 5 15.875 20.621 -8.223 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.570 21.766 -7.832 1.00 0.00 H new ATOM 61 N CYS A 6 11.915 18.688 -6.908 1.00 0.00 N ATOM 62 CA CYS A 6 10.617 18.663 -6.181 1.00 0.00 C ATOM 63 C CYS A 6 10.797 18.488 -4.644 1.00 0.00 C ATOM 64 O CYS A 6 10.484 19.424 -3.901 1.00 0.00 O ATOM 65 CB CYS A 6 9.689 17.607 -6.822 1.00 0.00 C ATOM 66 SG CYS A 6 9.448 17.974 -8.573 1.00 0.00 S ATOM 0 H CYS A 6 12.201 17.778 -7.269 1.00 0.00 H new ATOM 0 HA CYS A 6 10.134 19.635 -6.285 1.00 0.00 H new ATOM 0 HB2 CYS A 6 10.122 16.613 -6.707 1.00 0.00 H new ATOM 0 HB3 CYS A 6 8.727 17.597 -6.309 1.00 0.00 H new ATOM 71 N GLY A 7 11.294 17.327 -4.171 1.00 0.00 N ATOM 72 CA GLY A 7 11.501 17.081 -2.729 1.00 0.00 C ATOM 73 C GLY A 7 12.143 15.709 -2.412 1.00 0.00 C ATOM 74 O GLY A 7 12.432 14.898 -3.300 1.00 0.00 O ATOM 0 H GLY A 7 11.560 16.544 -4.768 1.00 0.00 H new ATOM 0 HA2 GLY A 7 12.134 17.870 -2.323 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.541 17.149 -2.218 1.00 0.00 H new ATOM 78 N ARG A 8 12.358 15.464 -1.106 1.00 0.00 N ATOM 79 CA ARG A 8 12.970 14.207 -0.601 1.00 0.00 C ATOM 80 C ARG A 8 11.832 13.264 -0.117 1.00 0.00 C ATOM 81 O ARG A 8 11.238 13.481 0.945 1.00 0.00 O ATOM 82 CB ARG A 8 13.998 14.564 0.509 1.00 0.00 C ATOM 83 CG ARG A 8 14.858 13.374 1.000 1.00 0.00 C ATOM 84 CD ARG A 8 15.881 13.726 2.098 1.00 0.00 C ATOM 85 NE ARG A 8 17.011 14.547 1.591 1.00 0.00 N ATOM 86 CZ ARG A 8 18.020 15.009 2.355 1.00 0.00 C ATOM 87 NH1 ARG A 8 18.129 14.781 3.663 1.00 0.00 N ATOM 88 NH2 ARG A 8 18.959 15.731 1.771 1.00 0.00 N ATOM 0 H ARG A 8 12.116 16.125 -0.368 1.00 0.00 H new ATOM 0 HA ARG A 8 13.517 13.675 -1.379 1.00 0.00 H new ATOM 0 HB2 ARG A 8 14.661 15.344 0.134 1.00 0.00 H new ATOM 0 HB3 ARG A 8 13.462 14.983 1.361 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.195 12.596 1.377 1.00 0.00 H new ATOM 0 HG3 ARG A 8 15.391 12.953 0.148 1.00 0.00 H new ATOM 0 HD2 ARG A 8 15.376 14.266 2.899 1.00 0.00 H new ATOM 0 HD3 ARG A 8 16.272 12.806 2.532 1.00 0.00 H new ATOM 0 HE ARG A 8 17.024 14.776 0.597 1.00 0.00 H new ATOM 0 HH11 ARG A 8 17.421 14.226 4.145 1.00 0.00 H new ATOM 0 HH12 ARG A 8 18.920 15.161 4.183 1.00 0.00 H new ATOM 0 HH21 ARG A 8 18.906 15.923 0.771 1.00 0.00 H new ATOM 0 HH22 ARG A 8 19.737 16.096 2.320 1.00 0.00 H new ATOM 102 N HIS A 9 11.538 12.230 -0.926 1.00 0.00 N ATOM 103 CA HIS A 9 10.456 11.249 -0.639 1.00 0.00 C ATOM 104 C HIS A 9 10.963 9.818 -0.986 1.00 0.00 C ATOM 105 O HIS A 9 11.271 9.055 -0.066 1.00 0.00 O ATOM 106 CB HIS A 9 9.135 11.694 -1.339 1.00 0.00 C ATOM 107 CG HIS A 9 7.897 10.883 -0.950 1.00 0.00 C ATOM 108 ND1 HIS A 9 7.165 11.068 0.216 1.00 0.00 N ATOM 109 CD2 HIS A 9 7.332 9.842 -1.713 1.00 0.00 C ATOM 110 CE1 HIS A 9 6.208 10.100 0.054 1.00 0.00 C ATOM 111 NE2 HIS A 9 6.225 9.316 -1.068 1.00 0.00 N ATOM 0 H HIS A 9 12.037 12.044 -1.796 1.00 0.00 H new ATOM 0 HA HIS A 9 10.204 11.218 0.421 1.00 0.00 H new ATOM 0 HB2 HIS A 9 8.953 12.743 -1.106 1.00 0.00 H new ATOM 0 HB3 HIS A 9 9.272 11.626 -2.418 1.00 0.00 H new ATOM 0 HD2 HIS A 9 7.709 9.502 -2.666 1.00 0.00 H new ATOM 0 HE1 HIS A 9 5.446 9.957 0.806 1.00 0.00 H new ATOM 0 HE2 HIS A 9 5.600 8.560 -1.349 1.00 0.00 H new ATOM 120 N TYR A 10 11.048 9.457 -2.286 1.00 0.00 N ATOM 121 CA TYR A 10 11.470 8.104 -2.730 1.00 0.00 C ATOM 122 C TYR A 10 13.015 8.054 -2.923 1.00 0.00 C ATOM 123 O TYR A 10 13.589 8.858 -3.666 1.00 0.00 O ATOM 124 CB TYR A 10 10.692 7.748 -4.030 1.00 0.00 C ATOM 125 CG TYR A 10 10.951 6.328 -4.572 1.00 0.00 C ATOM 126 CD1 TYR A 10 10.352 5.217 -3.967 1.00 0.00 C ATOM 127 CD2 TYR A 10 11.836 6.133 -5.639 1.00 0.00 C ATOM 128 CE1 TYR A 10 10.638 3.931 -4.420 1.00 0.00 C ATOM 129 CE2 TYR A 10 12.120 4.847 -6.091 1.00 0.00 C ATOM 130 CZ TYR A 10 11.523 3.746 -5.481 1.00 0.00 C ATOM 131 OH TYR A 10 11.816 2.479 -5.917 1.00 0.00 O ATOM 0 H TYR A 10 10.828 10.090 -3.055 1.00 0.00 H new ATOM 0 HA TYR A 10 11.232 7.358 -1.972 1.00 0.00 H new ATOM 0 HB2 TYR A 10 9.625 7.860 -3.840 1.00 0.00 H new ATOM 0 HB3 TYR A 10 10.955 8.470 -4.803 1.00 0.00 H new ATOM 0 HD1 TYR A 10 9.665 5.357 -3.145 1.00 0.00 H new ATOM 0 HD2 TYR A 10 12.301 6.984 -6.114 1.00 0.00 H new ATOM 0 HE1 TYR A 10 10.174 3.077 -3.949 1.00 0.00 H new ATOM 0 HE2 TYR A 10 12.803 4.703 -6.915 1.00 0.00 H new ATOM 0 HH TYR A 10 12.448 2.528 -6.664 1.00 0.00 H new ATOM 141 N SER A 11 13.649 7.049 -2.293 1.00 0.00 N ATOM 142 CA SER A 11 15.079 6.713 -2.531 1.00 0.00 C ATOM 143 C SER A 11 15.203 5.648 -3.660 1.00 0.00 C ATOM 144 O SER A 11 15.637 5.968 -4.767 1.00 0.00 O ATOM 145 CB SER A 11 15.769 6.308 -1.206 1.00 0.00 C ATOM 146 OG SER A 11 15.805 7.397 -0.288 1.00 0.00 O ATOM 0 H SER A 11 13.195 6.446 -1.607 1.00 0.00 H new ATOM 0 HA SER A 11 15.612 7.594 -2.887 1.00 0.00 H new ATOM 0 HB2 SER A 11 15.237 5.469 -0.758 1.00 0.00 H new ATOM 0 HB3 SER A 11 16.784 5.968 -1.411 1.00 0.00 H new ATOM 0 HG SER A 11 16.245 7.112 0.540 1.00 0.00 H new