USER MOD reduce.3.24.130724 H: found=0, std=0, add=58, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 58 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 4 ASN :FLIP amide:sc= 0.29 F(o=-4.6!,f=0.29) USER MOD Single : A 10 HIS :FLIP no HD1:sc= -0.515 F(o=-1.3,f=-0.52) USER MOD Single : A 11 TYR OH : rot 180:sc= -0.006 USER MOD ----------------------------------------------------------------- ATOM 28 N CYS A 3 -3.719 1.025 4.480 1.00 0.00 N ATOM 29 CA CYS A 3 -2.854 -0.185 4.711 1.00 0.00 C ATOM 30 C CYS A 3 -3.622 -1.389 4.164 1.00 0.00 C ATOM 31 O CYS A 3 -3.885 -2.356 4.849 1.00 0.00 O ATOM 32 CB CYS A 3 -2.597 -0.302 6.223 1.00 0.00 C ATOM 33 SG CYS A 3 -1.121 0.500 6.892 1.00 0.00 S ATOM 0 HA CYS A 3 -1.888 -0.122 4.210 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.464 0.106 6.743 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.545 -1.362 6.473 1.00 0.00 H new ATOM 38 N ASN A 4 -3.954 -1.248 2.911 1.00 0.00 N ATOM 39 CA ASN A 4 -4.719 -2.295 2.200 1.00 0.00 C ATOM 40 C ASN A 4 -3.866 -3.215 1.311 1.00 0.00 C ATOM 41 O ASN A 4 -3.252 -2.740 0.377 1.00 0.00 O ATOM 42 CB ASN A 4 -5.777 -1.623 1.346 1.00 0.00 C ATOM 43 CG ASN A 4 -5.181 -0.552 0.410 1.00 0.00 C ATOM 44 OD1 ASN A 4 -4.593 0.496 0.912 1.00 0.00 O flip ATOM 45 ND2 ASN A 4 -5.246 -0.664 -0.798 1.00 0.00 N flip ATOM 0 H ASN A 4 -3.720 -0.433 2.344 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.154 -2.937 2.967 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.292 -2.377 0.750 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -6.524 -1.162 1.993 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -5.702 -1.477 -1.211 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -4.844 0.055 -1.399 1.00 0.00 H new ATOM 52 N PRO A 5 -3.850 -4.494 1.598 1.00 0.00 N ATOM 53 CA PRO A 5 -4.726 -5.163 2.599 1.00 0.00 C ATOM 54 C PRO A 5 -4.164 -5.047 4.030 1.00 0.00 C ATOM 55 O PRO A 5 -4.920 -5.072 4.984 1.00 0.00 O ATOM 56 CB PRO A 5 -4.814 -6.598 2.125 1.00 0.00 C ATOM 57 CG PRO A 5 -3.543 -6.843 1.274 1.00 0.00 C ATOM 58 CD PRO A 5 -2.933 -5.465 0.936 1.00 0.00 C ATOM 0 HA PRO A 5 -5.710 -4.698 2.662 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.857 -7.286 2.969 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.716 -6.760 1.535 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -2.827 -7.454 1.823 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.792 -7.385 0.362 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.915 -5.375 1.315 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -2.888 -5.301 -0.141 1.00 0.00 H new ATOM 66 N ALA A 6 -2.861 -4.920 4.138 1.00 0.00 N ATOM 67 CA ALA A 6 -2.204 -4.801 5.481 1.00 0.00 C ATOM 68 C ALA A 6 -0.834 -4.109 5.368 1.00 0.00 C ATOM 69 O ALA A 6 0.197 -4.706 5.611 1.00 0.00 O ATOM 70 CB ALA A 6 -2.051 -6.214 6.053 1.00 0.00 C ATOM 0 H ALA A 6 -2.219 -4.893 3.346 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.817 -4.188 6.142 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.575 -6.161 7.032 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.034 -6.675 6.152 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.435 -6.813 5.382 1.00 0.00 H new ATOM 76 N CYS A 7 -0.880 -2.852 4.998 1.00 0.00 N ATOM 77 CA CYS A 7 0.349 -2.010 4.829 1.00 0.00 C ATOM 78 C CYS A 7 1.415 -2.744 3.987 1.00 0.00 C ATOM 79 O CYS A 7 2.599 -2.529 4.170 1.00 0.00 O ATOM 80 CB CYS A 7 0.953 -1.665 6.212 1.00 0.00 C ATOM 81 SG CYS A 7 -0.111 -1.113 7.569 1.00 0.00 S ATOM 0 H CYS A 7 -1.750 -2.357 4.799 1.00 0.00 H new ATOM 0 HA CYS A 7 0.056 -1.096 4.312 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.485 -2.550 6.560 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.699 -0.887 6.052 1.00 0.00 H new ATOM 86 N GLY A 8 0.943 -3.591 3.100 1.00 0.00 N ATOM 87 CA GLY A 8 1.818 -4.398 2.184 1.00 0.00 C ATOM 88 C GLY A 8 2.995 -3.567 1.709 1.00 0.00 C ATOM 89 O GLY A 8 4.123 -3.760 2.121 1.00 0.00 O ATOM 0 H GLY A 8 -0.054 -3.762 2.969 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.178 -5.286 2.703 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.239 -4.743 1.327 1.00 0.00 H new ATOM 93 N ARG A 9 2.658 -2.657 0.842 1.00 0.00 N ATOM 94 CA ARG A 9 3.665 -1.731 0.252 1.00 0.00 C ATOM 95 C ARG A 9 3.514 -0.393 0.967 1.00 0.00 C ATOM 96 O ARG A 9 3.895 0.635 0.439 1.00 0.00 O ATOM 97 CB ARG A 9 3.363 -1.635 -1.241 1.00 0.00 C ATOM 98 CG ARG A 9 3.205 -3.107 -1.730 1.00 0.00 C ATOM 99 CD ARG A 9 2.832 -3.218 -3.185 1.00 0.00 C ATOM 100 NE ARG A 9 3.993 -2.781 -4.024 1.00 0.00 N ATOM 101 CZ ARG A 9 5.017 -3.566 -4.258 1.00 0.00 C ATOM 102 NH1 ARG A 9 5.061 -4.776 -3.762 1.00 0.00 N ATOM 103 NH2 ARG A 9 5.986 -3.104 -4.998 1.00 0.00 N ATOM 0 H ARG A 9 1.705 -2.512 0.509 1.00 0.00 H new ATOM 0 HA ARG A 9 4.694 -2.069 0.372 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.454 -1.062 -1.421 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.169 -1.129 -1.773 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.140 -3.640 -1.561 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.443 -3.602 -1.128 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.560 -4.246 -3.426 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.960 -2.599 -3.398 1.00 0.00 H new ATOM 0 HE ARG A 9 3.987 -1.844 -4.426 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.293 -5.119 -3.185 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.864 -5.376 -3.952 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.933 -2.158 -5.375 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.797 -3.689 -5.199 1.00 0.00 H new ATOM 117 N HIS A 10 2.953 -0.465 2.156 1.00 0.00 N ATOM 118 CA HIS A 10 2.718 0.739 2.997 1.00 0.00 C ATOM 119 C HIS A 10 1.826 1.680 2.177 1.00 0.00 C ATOM 120 O HIS A 10 2.267 2.570 1.475 1.00 0.00 O ATOM 121 CB HIS A 10 4.131 1.329 3.354 1.00 0.00 C ATOM 122 CG HIS A 10 4.070 2.822 3.657 1.00 0.00 C ATOM 123 ND1 HIS A 10 4.276 3.876 2.794 1.00 0.00 N flip ATOM 124 CD2 HIS A 10 3.810 3.372 4.795 1.00 0.00 C flip ATOM 125 CE1 HIS A 10 4.136 5.018 3.435 1.00 0.00 C flip ATOM 126 NE2 HIS A 10 3.850 4.660 4.665 1.00 0.00 N flip ATOM 0 H HIS A 10 2.643 -1.338 2.582 1.00 0.00 H new ATOM 0 HA HIS A 10 2.205 0.546 3.939 1.00 0.00 H new ATOM 0 HB2 HIS A 10 4.536 0.801 4.217 1.00 0.00 H new ATOM 0 HB3 HIS A 10 4.816 1.156 2.524 1.00 0.00 H new ATOM 0 HD2 HIS A 10 3.593 2.842 5.711 1.00 0.00 H new ATOM 0 HE1 HIS A 10 4.234 6.018 3.040 1.00 0.00 H new ATOM 0 HE2 HIS A 10 3.680 5.317 5.427 1.00 0.00 H new ATOM 134 N TYR A 11 0.555 1.416 2.304 1.00 0.00 N ATOM 135 CA TYR A 11 -0.464 2.212 1.589 1.00 0.00 C ATOM 136 C TYR A 11 -0.812 3.488 2.354 1.00 0.00 C ATOM 137 O TYR A 11 -0.287 3.735 3.425 1.00 0.00 O ATOM 138 CB TYR A 11 -1.702 1.336 1.401 1.00 0.00 C ATOM 139 CG TYR A 11 -1.273 0.035 0.696 1.00 0.00 C ATOM 140 CD1 TYR A 11 -1.130 0.023 -0.678 1.00 0.00 C ATOM 141 CD2 TYR A 11 -1.016 -1.126 1.402 1.00 0.00 C ATOM 142 CE1 TYR A 11 -0.739 -1.120 -1.338 1.00 0.00 C ATOM 143 CE2 TYR A 11 -0.624 -2.269 0.735 1.00 0.00 C ATOM 144 CZ TYR A 11 -0.483 -2.274 -0.634 1.00 0.00 C ATOM 145 OH TYR A 11 -0.092 -3.425 -1.286 1.00 0.00 O ATOM 0 H TYR A 11 0.180 0.667 2.886 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.073 2.523 0.620 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.159 1.112 2.365 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.451 1.860 0.807 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.328 0.923 -1.242 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.122 -1.138 2.477 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.633 -1.111 -2.413 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.425 -3.171 1.295 1.00 0.00 H new ATOM 0 HH TYR A 11 0.046 -4.141 -0.631 1.00 0.00 H new