USER MOD reduce.3.24.130724 H: found=0, std=0, add=58, rem=0, adj=2 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= 0.00715 F(o=-2.1!,f=0.0072) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= -0.0217 USER MOD ----------------------------------------------------------------- ATOM 28 N CYS A 3 -3.643 1.288 4.268 1.00 0.00 N ATOM 29 CA CYS A 3 -2.841 0.048 4.559 1.00 0.00 C ATOM 30 C CYS A 3 -3.638 -1.159 4.058 1.00 0.00 C ATOM 31 O CYS A 3 -3.958 -2.073 4.793 1.00 0.00 O ATOM 32 CB CYS A 3 -2.595 -0.020 6.081 1.00 0.00 C ATOM 33 SG CYS A 3 -1.093 0.754 6.726 1.00 0.00 S ATOM 0 HA CYS A 3 -1.874 0.057 4.056 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.449 0.439 6.579 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.582 -1.070 6.372 1.00 0.00 H new ATOM 38 N ASN A 4 -3.931 -1.091 2.789 1.00 0.00 N ATOM 39 CA ASN A 4 -4.712 -2.158 2.119 1.00 0.00 C ATOM 40 C ASN A 4 -3.866 -3.099 1.244 1.00 0.00 C ATOM 41 O ASN A 4 -3.277 -2.648 0.284 1.00 0.00 O ATOM 42 CB ASN A 4 -5.784 -1.498 1.267 1.00 0.00 C ATOM 43 CG ASN A 4 -5.207 -0.345 0.422 1.00 0.00 C ATOM 44 OD1 ASN A 4 -4.894 0.782 1.002 1.00 0.00 O flip ATOM 45 ND2 ASN A 4 -5.036 -0.462 -0.775 1.00 0.00 N flip ATOM 0 H ASN A 4 -3.654 -0.322 2.179 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.141 -2.784 2.901 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.236 -2.241 0.610 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -6.577 -1.117 1.910 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -5.276 -1.337 -1.241 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -4.652 0.315 -1.314 1.00 0.00 H new ATOM 52 N PRO A 5 -3.831 -4.370 1.573 1.00 0.00 N ATOM 53 CA PRO A 5 -4.704 -5.020 2.591 1.00 0.00 C ATOM 54 C PRO A 5 -4.184 -4.819 4.027 1.00 0.00 C ATOM 55 O PRO A 5 -4.968 -4.774 4.957 1.00 0.00 O ATOM 56 CB PRO A 5 -4.739 -6.479 2.188 1.00 0.00 C ATOM 57 CG PRO A 5 -3.446 -6.727 1.378 1.00 0.00 C ATOM 58 CD PRO A 5 -2.894 -5.350 0.949 1.00 0.00 C ATOM 0 HA PRO A 5 -5.701 -4.580 2.610 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.780 -7.125 3.065 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.623 -6.697 1.589 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -2.713 -7.263 1.981 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.654 -7.346 0.505 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.872 -5.203 1.300 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -2.876 -5.249 -0.136 1.00 0.00 H new ATOM 66 N ALA A 6 -2.884 -4.700 4.165 1.00 0.00 N ATOM 67 CA ALA A 6 -2.266 -4.503 5.518 1.00 0.00 C ATOM 68 C ALA A 6 -0.863 -3.882 5.394 1.00 0.00 C ATOM 69 O ALA A 6 0.136 -4.508 5.699 1.00 0.00 O ATOM 70 CB ALA A 6 -2.198 -5.870 6.211 1.00 0.00 C ATOM 0 H ALA A 6 -2.219 -4.731 3.392 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.871 -3.815 6.108 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.752 -5.755 7.199 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.204 -6.277 6.312 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.590 -6.550 5.615 1.00 0.00 H new ATOM 76 N CYS A 7 -0.845 -2.651 4.944 1.00 0.00 N ATOM 77 CA CYS A 7 0.425 -1.873 4.752 1.00 0.00 C ATOM 78 C CYS A 7 1.493 -2.700 3.994 1.00 0.00 C ATOM 79 O CYS A 7 2.678 -2.515 4.203 1.00 0.00 O ATOM 80 CB CYS A 7 0.992 -1.452 6.129 1.00 0.00 C ATOM 81 SG CYS A 7 -0.106 -0.857 7.441 1.00 0.00 S ATOM 0 H CYS A 7 -1.687 -2.134 4.693 1.00 0.00 H new ATOM 0 HA CYS A 7 0.188 -0.992 4.155 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.533 -2.310 6.529 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.727 -0.668 5.947 1.00 0.00 H new ATOM 86 N GLY A 8 1.033 -3.589 3.141 1.00 0.00 N ATOM 87 CA GLY A 8 1.946 -4.467 2.330 1.00 0.00 C ATOM 88 C GLY A 8 3.028 -3.609 1.680 1.00 0.00 C ATOM 89 O GLY A 8 4.206 -3.775 1.930 1.00 0.00 O ATOM 0 H GLY A 8 0.040 -3.747 2.969 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.401 -5.225 2.968 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.376 -4.995 1.565 1.00 0.00 H new ATOM 93 N ARG A 9 2.555 -2.711 0.859 1.00 0.00 N ATOM 94 CA ARG A 9 3.451 -1.768 0.129 1.00 0.00 C ATOM 95 C ARG A 9 3.404 -0.436 0.902 1.00 0.00 C ATOM 96 O ARG A 9 3.797 0.599 0.399 1.00 0.00 O ATOM 97 CB ARG A 9 2.913 -1.611 -1.306 1.00 0.00 C ATOM 98 CG ARG A 9 2.846 -2.997 -2.009 1.00 0.00 C ATOM 99 CD ARG A 9 4.256 -3.581 -2.241 1.00 0.00 C ATOM 100 NE ARG A 9 5.031 -2.632 -3.101 1.00 0.00 N ATOM 101 CZ ARG A 9 6.295 -2.837 -3.377 1.00 0.00 C ATOM 102 NH1 ARG A 9 6.917 -3.885 -2.904 1.00 0.00 N ATOM 103 NH2 ARG A 9 6.906 -1.968 -4.134 1.00 0.00 N ATOM 0 H ARG A 9 1.562 -2.589 0.659 1.00 0.00 H new ATOM 0 HA ARG A 9 4.481 -2.119 0.066 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.922 -1.158 -1.283 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.557 -0.939 -1.872 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.261 -3.687 -1.401 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.330 -2.897 -2.964 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.765 -3.730 -1.289 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.187 -4.557 -2.722 1.00 0.00 H new ATOM 0 HE ARG A 9 4.565 -1.808 -3.480 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.418 -4.551 -2.315 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.901 -4.036 -3.124 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.400 -1.158 -4.492 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.890 -2.098 -4.368 1.00 0.00 H new ATOM 117 N HIS A 10 2.913 -0.537 2.119 1.00 0.00 N ATOM 118 CA HIS A 10 2.764 0.615 3.058 1.00 0.00 C ATOM 119 C HIS A 10 1.984 1.722 2.364 1.00 0.00 C ATOM 120 O HIS A 10 2.480 2.784 2.039 1.00 0.00 O ATOM 121 CB HIS A 10 4.178 1.078 3.482 1.00 0.00 C ATOM 122 CG HIS A 10 4.873 -0.121 4.136 1.00 0.00 C ATOM 123 ND1 HIS A 10 4.728 -0.483 5.367 1.00 0.00 N ATOM 124 CD2 HIS A 10 5.756 -1.048 3.607 1.00 0.00 C ATOM 125 CE1 HIS A 10 5.446 -1.536 5.598 1.00 0.00 C ATOM 126 NE2 HIS A 10 6.102 -1.921 4.531 1.00 0.00 N ATOM 0 H HIS A 10 2.595 -1.422 2.513 1.00 0.00 H new ATOM 0 HA HIS A 10 2.210 0.333 3.954 1.00 0.00 H new ATOM 0 HB2 HIS A 10 4.744 1.426 2.618 1.00 0.00 H new ATOM 0 HB3 HIS A 10 4.116 1.913 4.179 1.00 0.00 H new ATOM 0 HD2 HIS A 10 6.109 -1.054 2.586 1.00 0.00 H new ATOM 0 HE1 HIS A 10 5.498 -2.036 6.554 1.00 0.00 H new ATOM 0 HE2 HIS A 10 6.736 -2.715 4.437 1.00 0.00 H new ATOM 134 N TYR A 11 0.742 1.375 2.174 1.00 0.00 N ATOM 135 CA TYR A 11 -0.245 2.264 1.516 1.00 0.00 C ATOM 136 C TYR A 11 -0.500 3.503 2.380 1.00 0.00 C ATOM 137 O TYR A 11 -0.053 3.573 3.510 1.00 0.00 O ATOM 138 CB TYR A 11 -1.545 1.469 1.309 1.00 0.00 C ATOM 139 CG TYR A 11 -1.204 0.124 0.632 1.00 0.00 C ATOM 140 CD1 TYR A 11 -1.132 0.042 -0.744 1.00 0.00 C ATOM 141 CD2 TYR A 11 -0.953 -1.014 1.378 1.00 0.00 C ATOM 142 CE1 TYR A 11 -0.813 -1.148 -1.363 1.00 0.00 C ATOM 143 CE2 TYR A 11 -0.635 -2.201 0.756 1.00 0.00 C ATOM 144 CZ TYR A 11 -0.563 -2.278 -0.616 1.00 0.00 C ATOM 145 OH TYR A 11 -0.245 -3.471 -1.229 1.00 0.00 O ATOM 0 H TYR A 11 0.360 0.474 2.461 1.00 0.00 H new ATOM 0 HA TYR A 11 0.137 2.603 0.553 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.038 1.296 2.266 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.240 2.037 0.691 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.328 0.920 -1.342 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.007 -0.971 2.456 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.759 -1.194 -2.441 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.440 -3.081 1.351 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.100 -4.160 -0.548 1.00 0.00 H new