USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=4 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 Set 1.1: A 1 CYS N :NH3+ -154:sc= 0.181 (180deg=0.015) USER MOD Set 1.2: A 9 HIS : no HE2:sc= -0.632 K(o=-0.45,f=-2.3!) USER MOD Single : A 3 ASN : amide:sc= 0 K(o=0,f=-0.53) 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 4.500 17.011 -9.621 1.00 0.00 N ATOM 2 CA CYS A 1 5.150 18.236 -10.132 1.00 0.00 C ATOM 3 C CYS A 1 5.930 17.967 -11.444 1.00 0.00 C ATOM 4 O CYS A 1 6.681 16.991 -11.559 1.00 0.00 O ATOM 5 CB CYS A 1 6.074 18.853 -9.062 1.00 0.00 C ATOM 6 SG CYS A 1 7.372 17.706 -8.550 1.00 0.00 S ATOM 0 H1 CYS A 1 3.672 17.271 -9.048 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.196 16.420 -10.421 1.00 0.00 H new ATOM 0 H3 CYS A 1 5.174 16.479 -9.034 1.00 0.00 H new ATOM 0 HA CYS A 1 4.362 18.953 -10.362 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.528 19.763 -9.455 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.482 19.142 -8.194 1.00 0.00 H new ATOM 13 N ALA A 2 5.789 18.896 -12.408 1.00 0.00 N ATOM 14 CA ALA A 2 6.631 18.927 -13.636 1.00 0.00 C ATOM 15 C ALA A 2 8.089 19.467 -13.470 1.00 0.00 C ATOM 16 O ALA A 2 8.952 19.073 -14.260 1.00 0.00 O ATOM 17 CB ALA A 2 5.881 19.744 -14.705 1.00 0.00 C ATOM 0 H ALA A 2 5.097 19.644 -12.366 1.00 0.00 H new ATOM 0 HA ALA A 2 6.777 17.886 -13.924 1.00 0.00 H new ATOM 0 HB1 ALA A 2 6.476 19.783 -15.617 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.922 19.271 -14.918 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.713 20.756 -14.338 1.00 0.00 H new ATOM 23 N ASN A 3 8.371 20.352 -12.487 1.00 0.00 N ATOM 24 CA ASN A 3 9.716 20.973 -12.303 1.00 0.00 C ATOM 25 C ASN A 3 10.810 20.000 -11.730 1.00 0.00 C ATOM 26 O ASN A 3 10.450 19.003 -11.093 1.00 0.00 O ATOM 27 CB ASN A 3 9.572 22.289 -11.488 1.00 0.00 C ATOM 28 CG ASN A 3 9.232 22.177 -9.984 1.00 0.00 C ATOM 29 OD1 ASN A 3 10.107 21.942 -9.150 1.00 0.00 O ATOM 30 ND2 ASN A 3 7.974 22.351 -9.612 1.00 0.00 N ATOM 0 H ASN A 3 7.682 20.659 -11.800 1.00 0.00 H new ATOM 0 HA ASN A 3 10.101 21.217 -13.293 1.00 0.00 H new ATOM 0 HB2 ASN A 3 10.507 22.842 -11.579 1.00 0.00 H new ATOM 0 HB3 ASN A 3 8.797 22.892 -11.962 1.00 0.00 H new ATOM 0 HD21 ASN A 3 7.721 22.291 -8.626 1.00 0.00 H new ATOM 0 HD22 ASN A 3 7.258 22.545 -10.312 1.00 0.00 H new ATOM 37 N PRO A 4 12.141 20.240 -11.923 1.00 0.00 N ATOM 38 CA PRO A 4 13.208 19.283 -11.537 1.00 0.00 C ATOM 39 C PRO A 4 13.585 19.209 -10.023 1.00 0.00 C ATOM 40 O PRO A 4 13.868 18.106 -9.547 1.00 0.00 O ATOM 41 CB PRO A 4 14.339 19.746 -12.473 1.00 0.00 C ATOM 42 CG PRO A 4 14.200 21.248 -12.627 1.00 0.00 C ATOM 43 CD PRO A 4 12.683 21.412 -12.641 1.00 0.00 C ATOM 0 HA PRO A 4 12.910 18.241 -11.654 1.00 0.00 H new ATOM 0 HB2 PRO A 4 15.313 19.490 -12.057 1.00 0.00 H new ATOM 0 HB3 PRO A 4 14.265 19.251 -13.441 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.664 21.790 -11.803 1.00 0.00 H new ATOM 0 HG3 PRO A 4 14.661 21.611 -13.546 1.00 0.00 H new ATOM 0 HD2 PRO A 4 12.386 22.340 -12.153 1.00 0.00 H new ATOM 0 HD3 PRO A 4 12.304 21.454 -13.662 1.00 0.00 H new ATOM 51 N ALA A 5 13.577 20.336 -9.277 1.00 0.00 N ATOM 52 CA ALA A 5 13.835 20.345 -7.813 1.00 0.00 C ATOM 53 C ALA A 5 12.502 20.300 -7.004 1.00 0.00 C ATOM 54 O ALA A 5 12.065 21.305 -6.431 1.00 0.00 O ATOM 55 CB ALA A 5 14.704 21.581 -7.496 1.00 0.00 C ATOM 0 H ALA A 5 13.393 21.261 -9.666 1.00 0.00 H new ATOM 0 HA ALA A 5 14.378 19.451 -7.508 1.00 0.00 H new ATOM 0 HB1 ALA A 5 14.911 21.616 -6.426 1.00 0.00 H new ATOM 0 HB2 ALA A 5 15.643 21.516 -8.045 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.172 22.485 -7.792 1.00 0.00 H new ATOM 61 N CYS A 6 11.865 19.111 -6.953 1.00 0.00 N ATOM 62 CA CYS A 6 10.634 18.868 -6.152 1.00 0.00 C ATOM 63 C CYS A 6 10.522 17.375 -5.723 1.00 0.00 C ATOM 64 O CYS A 6 10.486 17.104 -4.519 1.00 0.00 O ATOM 65 CB CYS A 6 9.360 19.396 -6.854 1.00 0.00 C ATOM 66 SG CYS A 6 9.125 18.664 -8.486 1.00 0.00 S ATOM 0 H CYS A 6 12.185 18.289 -7.464 1.00 0.00 H new ATOM 0 HA CYS A 6 10.721 19.450 -5.234 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.490 19.181 -6.233 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.423 20.480 -6.950 1.00 0.00 H new ATOM 71 N GLY A 7 10.462 16.420 -6.674 1.00 0.00 N ATOM 72 CA GLY A 7 10.367 14.981 -6.358 1.00 0.00 C ATOM 73 C GLY A 7 10.455 14.066 -7.604 1.00 0.00 C ATOM 74 O GLY A 7 10.639 14.518 -8.741 1.00 0.00 O ATOM 0 H GLY A 7 10.478 16.623 -7.674 1.00 0.00 H new ATOM 0 HA2 GLY A 7 11.166 14.716 -5.666 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.424 14.792 -5.844 1.00 0.00 H new ATOM 78 N ARG A 8 10.316 12.749 -7.363 1.00 0.00 N ATOM 79 CA ARG A 8 10.393 11.713 -8.432 1.00 0.00 C ATOM 80 C ARG A 8 8.983 11.532 -9.058 1.00 0.00 C ATOM 81 O ARG A 8 8.092 10.919 -8.458 1.00 0.00 O ATOM 82 CB ARG A 8 10.947 10.374 -7.871 1.00 0.00 C ATOM 83 CG ARG A 8 12.437 10.400 -7.459 1.00 0.00 C ATOM 84 CD ARG A 8 12.937 9.037 -6.948 1.00 0.00 C ATOM 85 NE ARG A 8 14.368 9.106 -6.565 1.00 0.00 N ATOM 86 CZ ARG A 8 15.079 8.067 -6.084 1.00 0.00 C ATOM 87 NH1 ARG A 8 14.580 6.847 -5.893 1.00 0.00 N ATOM 88 NH2 ARG A 8 16.349 8.271 -5.783 1.00 0.00 N ATOM 0 H ARG A 8 10.148 12.366 -6.432 1.00 0.00 H new ATOM 0 HA ARG A 8 11.086 12.039 -9.208 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.352 10.088 -7.004 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.808 9.598 -8.624 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.040 10.706 -8.313 1.00 0.00 H new ATOM 0 HG3 ARG A 8 12.581 11.150 -6.681 1.00 0.00 H new ATOM 0 HD2 ARG A 8 12.342 8.726 -6.090 1.00 0.00 H new ATOM 0 HD3 ARG A 8 12.800 8.282 -7.722 1.00 0.00 H new ATOM 0 HE ARG A 8 14.847 10.000 -6.673 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.603 6.655 -6.115 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.175 6.105 -5.525 1.00 0.00 H new ATOM 0 HH21 ARG A 8 16.763 9.194 -5.917 1.00 0.00 H new ATOM 0 HH22 ARG A 8 16.916 7.506 -5.417 1.00 0.00 H new ATOM 102 N HIS A 9 8.794 12.122 -10.252 1.00 0.00 N ATOM 103 CA HIS A 9 7.465 12.225 -10.914 1.00 0.00 C ATOM 104 C HIS A 9 7.607 11.849 -12.417 1.00 0.00 C ATOM 105 O HIS A 9 7.147 10.770 -12.805 1.00 0.00 O ATOM 106 CB HIS A 9 6.821 13.624 -10.669 1.00 0.00 C ATOM 107 CG HIS A 9 6.343 13.888 -9.238 1.00 0.00 C ATOM 108 ND1 HIS A 9 7.021 14.672 -8.316 1.00 0.00 N ATOM 109 CD2 HIS A 9 5.178 13.355 -8.651 1.00 0.00 C ATOM 110 CE1 HIS A 9 6.198 14.534 -7.230 1.00 0.00 C ATOM 111 NE2 HIS A 9 5.067 13.769 -7.334 1.00 0.00 N ATOM 0 H HIS A 9 9.551 12.542 -10.791 1.00 0.00 H new ATOM 0 HA HIS A 9 6.770 11.512 -10.471 1.00 0.00 H new ATOM 0 HB2 HIS A 9 7.547 14.391 -10.938 1.00 0.00 H new ATOM 0 HB3 HIS A 9 5.972 13.737 -11.344 1.00 0.00 H new ATOM 0 HD1 HIS A 9 7.887 15.201 -8.418 1.00 0.00 H new ATOM 0 HD2 HIS A 9 4.471 12.714 -9.157 1.00 0.00 H new ATOM 0 HE1 HIS A 9 6.439 15.025 -6.299 1.00 0.00 H new ATOM 120 N TYR A 10 8.235 12.707 -13.254 1.00 0.00 N ATOM 121 CA TYR A 10 8.408 12.448 -14.707 1.00 0.00 C ATOM 122 C TYR A 10 9.741 11.684 -14.970 1.00 0.00 C ATOM 123 O TYR A 10 10.818 12.115 -14.543 1.00 0.00 O ATOM 124 CB TYR A 10 8.339 13.807 -15.465 1.00 0.00 C ATOM 125 CG TYR A 10 8.454 13.705 -16.999 1.00 0.00 C ATOM 126 CD1 TYR A 10 7.390 13.209 -17.761 1.00 0.00 C ATOM 127 CD2 TYR A 10 9.656 14.036 -17.635 1.00 0.00 C ATOM 128 CE1 TYR A 10 7.531 13.037 -19.136 1.00 0.00 C ATOM 129 CE2 TYR A 10 9.794 13.866 -19.011 1.00 0.00 C ATOM 130 CZ TYR A 10 8.733 13.363 -19.760 1.00 0.00 C ATOM 131 OH TYR A 10 8.880 13.174 -21.111 1.00 0.00 O ATOM 0 H TYR A 10 8.635 13.594 -12.946 1.00 0.00 H new ATOM 0 HA TYR A 10 7.608 11.807 -15.078 1.00 0.00 H new ATOM 0 HB2 TYR A 10 7.397 14.296 -15.218 1.00 0.00 H new ATOM 0 HB3 TYR A 10 9.138 14.451 -15.098 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.456 12.959 -17.281 1.00 0.00 H new ATOM 0 HD2 TYR A 10 10.481 14.425 -17.056 1.00 0.00 H new ATOM 0 HE1 TYR A 10 6.708 12.651 -19.719 1.00 0.00 H new ATOM 0 HE2 TYR A 10 10.723 14.124 -19.497 1.00 0.00 H new ATOM 0 HH TYR A 10 9.779 13.454 -21.385 1.00 0.00 H new ATOM 141 N SER A 11 9.640 10.591 -15.748 1.00 0.00 N ATOM 142 CA SER A 11 10.817 9.883 -16.310 1.00 0.00 C ATOM 143 C SER A 11 11.105 10.432 -17.736 1.00 0.00 C ATOM 144 O SER A 11 10.304 10.301 -18.664 1.00 0.00 O ATOM 145 CB SER A 11 10.532 8.364 -16.312 1.00 0.00 C ATOM 146 OG SER A 11 11.677 7.636 -16.741 1.00 0.00 O ATOM 0 H SER A 11 8.747 10.171 -16.007 1.00 0.00 H new ATOM 0 HA SER A 11 11.707 10.054 -15.704 1.00 0.00 H new ATOM 0 HB2 SER A 11 10.245 8.042 -15.311 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.690 8.148 -16.970 1.00 0.00 H new ATOM 0 HG SER A 11 11.476 6.677 -16.734 1.00 0.00 H new