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+ -144:sc= 0.344 (180deg=0.0446) 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 4.119 16.785 -10.044 1.00 0.00 N ATOM 2 CA CYS A 1 4.927 18.004 -10.263 1.00 0.00 C ATOM 3 C CYS A 1 5.847 17.850 -11.500 1.00 0.00 C ATOM 4 O CYS A 1 6.637 16.903 -11.594 1.00 0.00 O ATOM 5 CB CYS A 1 5.739 18.358 -9.002 1.00 0.00 C ATOM 6 SG CYS A 1 6.719 16.962 -8.409 1.00 0.00 S ATOM 0 H1 CYS A 1 3.176 17.051 -9.695 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.023 16.267 -10.940 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.589 16.178 -9.342 1.00 0.00 H new ATOM 0 HA CYS A 1 4.244 18.830 -10.463 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.400 19.197 -9.221 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.060 18.684 -8.214 1.00 0.00 H new ATOM 13 N ALA A 2 5.767 18.827 -12.421 1.00 0.00 N ATOM 14 CA ALA A 2 6.694 18.927 -13.583 1.00 0.00 C ATOM 15 C ALA A 2 8.110 19.535 -13.316 1.00 0.00 C ATOM 16 O ALA A 2 8.998 19.329 -14.149 1.00 0.00 O ATOM 17 CB ALA A 2 5.973 19.732 -14.682 1.00 0.00 C ATOM 0 H ALA A 2 5.067 19.568 -12.390 1.00 0.00 H new ATOM 0 HA ALA A 2 6.919 17.900 -13.872 1.00 0.00 H new ATOM 0 HB1 ALA A 2 6.624 19.826 -15.551 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.057 19.216 -14.969 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.727 20.725 -14.304 1.00 0.00 H new ATOM 23 N ASN A 3 8.335 20.275 -12.206 1.00 0.00 N ATOM 24 CA ASN A 3 9.620 20.987 -11.943 1.00 0.00 C ATOM 25 C ASN A 3 10.825 20.052 -11.565 1.00 0.00 C ATOM 26 O ASN A 3 10.590 18.948 -11.060 1.00 0.00 O ATOM 27 CB ASN A 3 9.390 22.129 -10.915 1.00 0.00 C ATOM 28 CG ASN A 3 9.054 21.738 -9.457 1.00 0.00 C ATOM 29 OD1 ASN A 3 9.937 21.411 -8.665 1.00 0.00 O ATOM 30 ND2 ASN A 3 7.787 21.776 -9.076 1.00 0.00 N ATOM 0 H ASN A 3 7.641 20.399 -11.469 1.00 0.00 H new ATOM 0 HA ASN A 3 9.936 21.426 -12.889 1.00 0.00 H new ATOM 0 HB2 ASN A 3 10.288 22.747 -10.896 1.00 0.00 H new ATOM 0 HB3 ASN A 3 8.580 22.755 -11.288 1.00 0.00 H new ATOM 0 HD21 ASN A 3 7.535 21.533 -8.118 1.00 0.00 H new ATOM 0 HD22 ASN A 3 7.063 22.048 -9.740 1.00 0.00 H new ATOM 37 N PRO A 4 12.116 20.439 -11.792 1.00 0.00 N ATOM 38 CA PRO A 4 13.283 19.539 -11.620 1.00 0.00 C ATOM 39 C PRO A 4 13.727 19.250 -10.152 1.00 0.00 C ATOM 40 O PRO A 4 14.010 18.089 -9.843 1.00 0.00 O ATOM 41 CB PRO A 4 14.318 20.256 -12.506 1.00 0.00 C ATOM 42 CG PRO A 4 14.035 21.743 -12.405 1.00 0.00 C ATOM 43 CD PRO A 4 12.512 21.758 -12.330 1.00 0.00 C ATOM 0 HA PRO A 4 13.085 18.507 -11.910 1.00 0.00 H new ATOM 0 HB2 PRO A 4 15.331 20.033 -12.173 1.00 0.00 H new ATOM 0 HB3 PRO A 4 14.241 19.918 -13.539 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.494 22.189 -11.522 1.00 0.00 H new ATOM 0 HG3 PRO A 4 14.409 22.291 -13.270 1.00 0.00 H new ATOM 0 HD2 PRO A 4 12.161 22.564 -11.685 1.00 0.00 H new ATOM 0 HD3 PRO A 4 12.075 21.925 -13.314 1.00 0.00 H new ATOM 51 N ALA A 5 13.751 20.263 -9.258 1.00 0.00 N ATOM 52 CA ALA A 5 13.930 20.051 -7.798 1.00 0.00 C ATOM 53 C ALA A 5 12.543 19.972 -7.086 1.00 0.00 C ATOM 54 O ALA A 5 12.122 20.912 -6.402 1.00 0.00 O ATOM 55 CB ALA A 5 14.836 21.179 -7.262 1.00 0.00 C ATOM 0 H ALA A 5 13.648 21.243 -9.521 1.00 0.00 H new ATOM 0 HA ALA A 5 14.418 19.099 -7.591 1.00 0.00 H new ATOM 0 HB1 ALA A 5 14.985 21.048 -6.190 1.00 0.00 H new ATOM 0 HB2 ALA A 5 15.800 21.143 -7.769 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.364 22.144 -7.448 1.00 0.00 H new ATOM 61 N CYS A 6 11.839 18.832 -7.254 1.00 0.00 N ATOM 62 CA CYS A 6 10.508 18.588 -6.637 1.00 0.00 C ATOM 63 C CYS A 6 10.646 17.776 -5.316 1.00 0.00 C ATOM 64 O CYS A 6 10.418 18.346 -4.244 1.00 0.00 O ATOM 65 CB CYS A 6 9.573 17.955 -7.693 1.00 0.00 C ATOM 66 SG CYS A 6 7.963 17.583 -6.973 1.00 0.00 S ATOM 0 H CYS A 6 12.173 18.052 -7.820 1.00 0.00 H new ATOM 0 HA CYS A 6 10.045 19.526 -6.332 1.00 0.00 H new ATOM 0 HB2 CYS A 6 9.452 18.637 -8.535 1.00 0.00 H new ATOM 0 HB3 CYS A 6 10.022 17.042 -8.084 1.00 0.00 H new ATOM 71 N GLY A 7 11.014 16.480 -5.378 1.00 0.00 N ATOM 72 CA GLY A 7 11.162 15.636 -4.175 1.00 0.00 C ATOM 73 C GLY A 7 11.552 14.177 -4.524 1.00 0.00 C ATOM 74 O GLY A 7 11.098 13.638 -5.541 1.00 0.00 O ATOM 0 H GLY A 7 11.215 15.994 -6.252 1.00 0.00 H new ATOM 0 HA2 GLY A 7 11.922 16.067 -3.523 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.226 15.636 -3.617 1.00 0.00 H new ATOM 78 N ARG A 8 12.367 13.525 -3.669 1.00 0.00 N ATOM 79 CA ARG A 8 12.800 12.114 -3.874 1.00 0.00 C ATOM 80 C ARG A 8 12.645 11.392 -2.509 1.00 0.00 C ATOM 81 O ARG A 8 13.442 11.601 -1.587 1.00 0.00 O ATOM 82 CB ARG A 8 14.258 12.017 -4.407 1.00 0.00 C ATOM 83 CG ARG A 8 14.456 12.485 -5.866 1.00 0.00 C ATOM 84 CD ARG A 8 15.907 12.315 -6.353 1.00 0.00 C ATOM 85 NE ARG A 8 16.053 12.776 -7.755 1.00 0.00 N ATOM 86 CZ ARG A 8 17.208 12.750 -8.449 1.00 0.00 C ATOM 87 NH1 ARG A 8 18.363 12.304 -7.957 1.00 0.00 N ATOM 88 NH2 ARG A 8 17.194 13.193 -9.693 1.00 0.00 N ATOM 0 H ARG A 8 12.744 13.951 -2.822 1.00 0.00 H new ATOM 0 HA ARG A 8 12.182 11.640 -4.636 1.00 0.00 H new ATOM 0 HB2 ARG A 8 14.905 12.611 -3.761 1.00 0.00 H new ATOM 0 HB3 ARG A 8 14.590 10.982 -4.326 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.790 11.920 -6.518 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.170 13.533 -5.949 1.00 0.00 H new ATOM 0 HD2 ARG A 8 16.580 12.881 -5.708 1.00 0.00 H new ATOM 0 HD3 ARG A 8 16.199 11.268 -6.278 1.00 0.00 H new ATOM 0 HE ARG A 8 15.223 13.137 -8.226 1.00 0.00 H new ATOM 0 HH11 ARG A 8 18.409 11.954 -7.000 1.00 0.00 H new ATOM 0 HH12 ARG A 8 19.202 12.312 -8.537 1.00 0.00 H new ATOM 0 HH21 ARG A 8 16.326 13.541 -10.101 1.00 0.00 H new ATOM 0 HH22 ARG A 8 18.051 13.187 -10.246 1.00 0.00 H new ATOM 102 N HIS A 9 11.594 10.559 -2.391 1.00 0.00 N ATOM 103 CA HIS A 9 11.255 9.836 -1.134 1.00 0.00 C ATOM 104 C HIS A 9 10.941 8.348 -1.461 1.00 0.00 C ATOM 105 O HIS A 9 11.728 7.476 -1.079 1.00 0.00 O ATOM 106 CB HIS A 9 10.113 10.547 -0.347 1.00 0.00 C ATOM 107 CG HIS A 9 10.491 11.881 0.304 1.00 0.00 C ATOM 108 ND1 HIS A 9 11.221 12.008 1.478 1.00 0.00 N ATOM 109 CD2 HIS A 9 10.180 13.154 -0.210 1.00 0.00 C ATOM 110 CE1 HIS A 9 11.295 13.373 1.568 1.00 0.00 C ATOM 111 NE2 HIS A 9 10.700 14.145 0.605 1.00 0.00 N ATOM 0 H HIS A 9 10.952 10.363 -3.159 1.00 0.00 H new ATOM 0 HA HIS A 9 12.116 9.854 -0.465 1.00 0.00 H new ATOM 0 HB2 HIS A 9 9.279 10.718 -1.027 1.00 0.00 H new ATOM 0 HB3 HIS A 9 9.756 9.872 0.431 1.00 0.00 H new ATOM 0 HD2 HIS A 9 9.615 13.333 -1.113 1.00 0.00 H new ATOM 0 HE1 HIS A 9 11.818 13.837 2.391 1.00 0.00 H new ATOM 0 HE2 HIS A 9 10.653 15.160 0.514 1.00 0.00 H new ATOM 120 N TYR A 10 9.816 8.058 -2.152 1.00 0.00 N ATOM 121 CA TYR A 10 9.400 6.672 -2.500 1.00 0.00 C ATOM 122 C TYR A 10 9.480 6.540 -4.044 1.00 0.00 C ATOM 123 O TYR A 10 8.630 7.070 -4.768 1.00 0.00 O ATOM 124 CB TYR A 10 7.975 6.366 -1.955 1.00 0.00 C ATOM 125 CG TYR A 10 7.865 6.284 -0.419 1.00 0.00 C ATOM 126 CD1 TYR A 10 8.179 5.096 0.251 1.00 0.00 C ATOM 127 CD2 TYR A 10 7.470 7.405 0.322 1.00 0.00 C ATOM 128 CE1 TYR A 10 8.101 5.032 1.641 1.00 0.00 C ATOM 129 CE2 TYR A 10 7.397 7.339 1.711 1.00 0.00 C ATOM 130 CZ TYR A 10 7.710 6.152 2.371 1.00 0.00 C ATOM 131 OH TYR A 10 7.637 6.088 3.740 1.00 0.00 O ATOM 0 H TYR A 10 9.169 8.773 -2.485 1.00 0.00 H new ATOM 0 HA TYR A 10 10.060 5.939 -2.036 1.00 0.00 H new ATOM 0 HB2 TYR A 10 7.293 7.138 -2.312 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.636 5.421 -2.379 1.00 0.00 H new ATOM 0 HD1 TYR A 10 8.483 4.225 -0.311 1.00 0.00 H new ATOM 0 HD2 TYR A 10 7.221 8.325 -0.186 1.00 0.00 H new ATOM 0 HE1 TYR A 10 8.344 4.113 2.153 1.00 0.00 H new ATOM 0 HE2 TYR A 10 7.098 8.208 2.277 1.00 0.00 H new ATOM 0 HH TYR A 10 7.350 6.956 4.093 1.00 0.00 H new ATOM 141 N SER A 11 10.533 5.854 -4.529 1.00 0.00 N ATOM 142 CA SER A 11 10.829 5.733 -5.983 1.00 0.00 C ATOM 143 C SER A 11 11.150 4.255 -6.340 1.00 0.00 C ATOM 144 O SER A 11 10.345 3.586 -6.989 1.00 0.00 O ATOM 145 CB SER A 11 11.933 6.735 -6.410 1.00 0.00 C ATOM 146 OG SER A 11 11.509 8.084 -6.228 1.00 0.00 O ATOM 0 H SER A 11 11.203 5.368 -3.933 1.00 0.00 H new ATOM 0 HA SER A 11 9.947 6.007 -6.561 1.00 0.00 H new ATOM 0 HB2 SER A 11 12.836 6.554 -5.827 1.00 0.00 H new ATOM 0 HB3 SER A 11 12.191 6.571 -7.456 1.00 0.00 H new ATOM 0 HG SER A 11 12.226 8.692 -6.504 1.00 0.00 H new