USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=4 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 Set 1.1: A 1 CYS N :NH3+ -149:sc= 0.099 (180deg=0.000929) USER MOD Set 1.2: A 9 HIS : no HE2:sc= -0.959 K(o=-0.86,f=-2.9!) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.17) 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 4.406 16.788 -9.717 1.00 0.00 N ATOM 2 CA CYS A 1 5.036 18.084 -10.043 1.00 0.00 C ATOM 3 C CYS A 1 5.949 17.971 -11.289 1.00 0.00 C ATOM 4 O CYS A 1 6.734 17.026 -11.431 1.00 0.00 O ATOM 5 CB CYS A 1 5.803 18.638 -8.827 1.00 0.00 C ATOM 6 SG CYS A 1 7.187 17.574 -8.367 1.00 0.00 S ATOM 0 H1 CYS A 1 3.475 16.954 -9.284 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.289 16.230 -10.587 1.00 0.00 H new ATOM 0 H3 CYS A 1 5.010 16.267 -9.050 1.00 0.00 H new ATOM 0 HA CYS A 1 4.244 18.792 -10.289 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.173 19.638 -9.055 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.122 18.735 -7.981 1.00 0.00 H new ATOM 13 N ALA A 2 5.851 18.977 -12.175 1.00 0.00 N ATOM 14 CA ALA A 2 6.645 19.039 -13.433 1.00 0.00 C ATOM 15 C ALA A 2 8.138 19.468 -13.300 1.00 0.00 C ATOM 16 O ALA A 2 8.967 18.948 -14.054 1.00 0.00 O ATOM 17 CB ALA A 2 5.904 19.957 -14.425 1.00 0.00 C ATOM 0 H ALA A 2 5.224 19.771 -12.048 1.00 0.00 H new ATOM 0 HA ALA A 2 6.715 18.011 -13.788 1.00 0.00 H new ATOM 0 HB1 ALA A 2 6.468 20.018 -15.356 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.913 19.550 -14.627 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.806 20.954 -13.995 1.00 0.00 H new ATOM 23 N ASN A 3 8.486 20.408 -12.393 1.00 0.00 N ATOM 24 CA ASN A 3 9.855 20.995 -12.308 1.00 0.00 C ATOM 25 C ASN A 3 10.980 20.018 -11.805 1.00 0.00 C ATOM 26 O ASN A 3 10.658 19.080 -11.066 1.00 0.00 O ATOM 27 CB ASN A 3 9.825 22.317 -11.491 1.00 0.00 C ATOM 28 CG ASN A 3 9.555 22.223 -9.971 1.00 0.00 C ATOM 29 OD1 ASN A 3 10.473 22.045 -9.172 1.00 0.00 O ATOM 30 ND2 ASN A 3 8.305 22.344 -9.547 1.00 0.00 N ATOM 0 H ASN A 3 7.836 20.783 -11.702 1.00 0.00 H new ATOM 0 HA ASN A 3 10.144 21.209 -13.337 1.00 0.00 H new ATOM 0 HB2 ASN A 3 10.783 22.818 -11.630 1.00 0.00 H new ATOM 0 HB3 ASN A 3 9.062 22.962 -11.927 1.00 0.00 H new ATOM 0 HD21 ASN A 3 8.097 22.290 -8.550 1.00 0.00 H new ATOM 0 HD22 ASN A 3 7.551 22.491 -10.218 1.00 0.00 H new ATOM 37 N PRO A 4 12.295 20.213 -12.135 1.00 0.00 N ATOM 38 CA PRO A 4 13.411 19.368 -11.625 1.00 0.00 C ATOM 39 C PRO A 4 13.582 19.224 -10.080 1.00 0.00 C ATOM 40 O PRO A 4 13.727 18.095 -9.602 1.00 0.00 O ATOM 41 CB PRO A 4 14.654 19.925 -12.328 1.00 0.00 C ATOM 42 CG PRO A 4 14.150 20.776 -13.493 1.00 0.00 C ATOM 43 CD PRO A 4 12.771 21.266 -13.055 1.00 0.00 C ATOM 0 HA PRO A 4 13.198 18.325 -11.860 1.00 0.00 H new ATOM 0 HB2 PRO A 4 15.252 20.523 -11.641 1.00 0.00 H new ATOM 0 HB3 PRO A 4 15.292 19.117 -12.686 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.821 21.611 -13.691 1.00 0.00 H new ATOM 0 HG3 PRO A 4 14.088 20.192 -14.411 1.00 0.00 H new ATOM 0 HD2 PRO A 4 12.831 22.234 -12.558 1.00 0.00 H new ATOM 0 HD3 PRO A 4 12.101 21.386 -13.906 1.00 0.00 H new ATOM 51 N ALA A 5 13.566 20.341 -9.320 1.00 0.00 N ATOM 52 CA ALA A 5 13.765 20.322 -7.847 1.00 0.00 C ATOM 53 C ALA A 5 12.409 20.295 -7.078 1.00 0.00 C ATOM 54 O ALA A 5 11.990 21.294 -6.483 1.00 0.00 O ATOM 55 CB ALA A 5 14.654 21.529 -7.479 1.00 0.00 C ATOM 0 H ALA A 5 13.417 21.275 -9.702 1.00 0.00 H new ATOM 0 HA ALA A 5 14.269 19.405 -7.541 1.00 0.00 H new ATOM 0 HB1 ALA A 5 14.819 21.544 -6.402 1.00 0.00 H new ATOM 0 HB2 ALA A 5 15.612 21.445 -7.992 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.159 22.451 -7.783 1.00 0.00 H new ATOM 61 N CYS A 6 11.737 19.124 -7.081 1.00 0.00 N ATOM 62 CA CYS A 6 10.505 18.884 -6.280 1.00 0.00 C ATOM 63 C CYS A 6 10.377 17.392 -5.852 1.00 0.00 C ATOM 64 O CYS A 6 10.291 17.125 -4.649 1.00 0.00 O ATOM 65 CB CYS A 6 9.238 19.432 -6.979 1.00 0.00 C ATOM 66 SG CYS A 6 8.894 18.601 -8.542 1.00 0.00 S ATOM 0 H CYS A 6 12.027 18.318 -7.634 1.00 0.00 H new ATOM 0 HA CYS A 6 10.600 19.456 -5.357 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.382 19.316 -6.314 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.360 20.500 -7.159 1.00 0.00 H new ATOM 71 N GLY A 7 10.361 16.431 -6.800 1.00 0.00 N ATOM 72 CA GLY A 7 10.276 14.992 -6.480 1.00 0.00 C ATOM 73 C GLY A 7 10.405 14.074 -7.720 1.00 0.00 C ATOM 74 O GLY A 7 10.588 14.525 -8.857 1.00 0.00 O ATOM 0 H GLY A 7 10.406 16.629 -7.800 1.00 0.00 H new ATOM 0 HA2 GLY A 7 11.062 14.739 -5.768 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.324 14.793 -5.988 1.00 0.00 H new ATOM 78 N ARG A 8 10.301 12.754 -7.474 1.00 0.00 N ATOM 79 CA ARG A 8 10.409 11.716 -8.537 1.00 0.00 C ATOM 80 C ARG A 8 8.998 11.475 -9.143 1.00 0.00 C ATOM 81 O ARG A 8 8.141 10.834 -8.525 1.00 0.00 O ATOM 82 CB ARG A 8 11.022 10.403 -7.975 1.00 0.00 C ATOM 83 CG ARG A 8 12.515 10.493 -7.581 1.00 0.00 C ATOM 84 CD ARG A 8 13.075 9.154 -7.066 1.00 0.00 C ATOM 85 NE ARG A 8 14.507 9.283 -6.701 1.00 0.00 N ATOM 86 CZ ARG A 8 15.264 8.278 -6.218 1.00 0.00 C ATOM 87 NH1 ARG A 8 14.815 7.041 -6.011 1.00 0.00 N ATOM 88 NH2 ARG A 8 16.527 8.535 -5.934 1.00 0.00 N ATOM 0 H ARG A 8 10.141 12.371 -6.542 1.00 0.00 H new ATOM 0 HA ARG A 8 11.080 12.063 -9.322 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.449 10.098 -7.099 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.906 9.617 -8.721 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.096 10.817 -8.445 1.00 0.00 H new ATOM 0 HG3 ARG A 8 12.638 11.254 -6.811 1.00 0.00 H new ATOM 0 HD2 ARG A 8 12.503 8.826 -6.198 1.00 0.00 H new ATOM 0 HD3 ARG A 8 12.959 8.388 -7.833 1.00 0.00 H new ATOM 0 HE ARG A 8 14.949 10.194 -6.824 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.844 6.809 -6.221 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.442 6.326 -5.643 1.00 0.00 H new ATOM 0 HH21 ARG A 8 16.903 9.472 -6.082 1.00 0.00 H new ATOM 0 HH22 ARG A 8 17.128 7.797 -5.567 1.00 0.00 H new ATOM 102 N HIS A 9 8.768 12.051 -10.337 1.00 0.00 N ATOM 103 CA HIS A 9 7.421 12.114 -10.968 1.00 0.00 C ATOM 104 C HIS A 9 7.513 11.751 -12.478 1.00 0.00 C ATOM 105 O HIS A 9 6.977 10.711 -12.872 1.00 0.00 O ATOM 106 CB HIS A 9 6.742 13.495 -10.713 1.00 0.00 C ATOM 107 CG HIS A 9 6.293 13.752 -9.271 1.00 0.00 C ATOM 108 ND1 HIS A 9 6.968 14.564 -8.372 1.00 0.00 N ATOM 109 CD2 HIS A 9 5.160 13.187 -8.653 1.00 0.00 C ATOM 110 CE1 HIS A 9 6.176 14.409 -7.265 1.00 0.00 C ATOM 111 NE2 HIS A 9 5.068 13.608 -7.337 1.00 0.00 N ATOM 0 H HIS A 9 9.502 12.486 -10.896 1.00 0.00 H new ATOM 0 HA HIS A 9 6.776 11.370 -10.500 1.00 0.00 H new ATOM 0 HB2 HIS A 9 7.438 14.282 -11.004 1.00 0.00 H new ATOM 0 HB3 HIS A 9 5.874 13.580 -11.366 1.00 0.00 H new ATOM 0 HD1 HIS A 9 7.814 15.119 -8.499 1.00 0.00 H new ATOM 0 HD2 HIS A 9 4.462 12.520 -9.137 1.00 0.00 H new ATOM 0 HE1 HIS A 9 6.424 14.914 -6.343 1.00 0.00 H new ATOM 120 N TYR A 10 8.160 12.593 -13.314 1.00 0.00 N ATOM 121 CA TYR A 10 8.172 12.427 -14.793 1.00 0.00 C ATOM 122 C TYR A 10 9.590 11.971 -15.231 1.00 0.00 C ATOM 123 O TYR A 10 10.561 12.729 -15.117 1.00 0.00 O ATOM 124 CB TYR A 10 7.756 13.750 -15.501 1.00 0.00 C ATOM 125 CG TYR A 10 6.296 14.193 -15.272 1.00 0.00 C ATOM 126 CD1 TYR A 10 5.261 13.658 -16.048 1.00 0.00 C ATOM 127 CD2 TYR A 10 5.991 15.121 -14.269 1.00 0.00 C ATOM 128 CE1 TYR A 10 3.942 14.046 -15.823 1.00 0.00 C ATOM 129 CE2 TYR A 10 4.672 15.505 -14.043 1.00 0.00 C ATOM 130 CZ TYR A 10 3.647 14.969 -14.821 1.00 0.00 C ATOM 131 OH TYR A 10 2.348 15.349 -14.598 1.00 0.00 O ATOM 0 H TYR A 10 8.687 13.404 -12.990 1.00 0.00 H new ATOM 0 HA TYR A 10 7.446 11.668 -15.085 1.00 0.00 H new ATOM 0 HB2 TYR A 10 8.417 14.547 -15.161 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.919 13.635 -16.573 1.00 0.00 H new ATOM 0 HD1 TYR A 10 5.486 12.942 -16.824 1.00 0.00 H new ATOM 0 HD2 TYR A 10 6.783 15.541 -13.667 1.00 0.00 H new ATOM 0 HE1 TYR A 10 3.147 13.631 -16.425 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.443 16.218 -13.265 1.00 0.00 H new ATOM 0 HH TYR A 10 2.318 15.997 -13.864 1.00 0.00 H new ATOM 141 N SER A 11 9.692 10.723 -15.727 1.00 0.00 N ATOM 142 CA SER A 11 10.972 10.138 -16.203 1.00 0.00 C ATOM 143 C SER A 11 10.663 9.205 -17.402 1.00 0.00 C ATOM 144 O SER A 11 10.043 8.147 -17.266 1.00 0.00 O ATOM 145 CB SER A 11 11.685 9.395 -15.047 1.00 0.00 C ATOM 146 OG SER A 11 12.958 8.913 -15.462 1.00 0.00 O ATOM 0 H SER A 11 8.897 10.090 -15.811 1.00 0.00 H new ATOM 0 HA SER A 11 11.654 10.920 -16.537 1.00 0.00 H new ATOM 0 HB2 SER A 11 11.805 10.067 -14.197 1.00 0.00 H new ATOM 0 HB3 SER A 11 11.068 8.562 -14.710 1.00 0.00 H new ATOM 0 HG SER A 11 13.391 8.449 -14.716 1.00 0.00 H new HETATM 152 N NH2 A 12 11.089 9.568 -18.604 1.00 0.00 N TER 155 NH2 A 12