USER MOD reduce.3.24.130724 H: found=0, std=0, add=58, rem=0, adj=1 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 : amide:sc= -1.11 K(o=-1.1,f=-0.02) USER MOD Single : A 10 HIS : no HD1:sc= -0.0332 X(o=-0.033,f=0) USER MOD Single : A 11 TYR OH : rot 0:sc= -0.182 USER MOD ----------------------------------------------------------------- ATOM 28 N CYS A 3 -4.332 -0.333 4.628 1.00 0.00 N ATOM 29 CA CYS A 3 -3.776 -1.672 4.883 1.00 0.00 C ATOM 30 C CYS A 3 -4.511 -2.718 4.048 1.00 0.00 C ATOM 31 O CYS A 3 -5.113 -3.643 4.562 1.00 0.00 O ATOM 32 CB CYS A 3 -3.888 -1.974 6.389 1.00 0.00 C ATOM 33 SG CYS A 3 -2.677 -1.171 7.464 1.00 0.00 S ATOM 0 HA CYS A 3 -2.726 -1.704 4.592 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.885 -1.685 6.722 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.806 -3.052 6.528 1.00 0.00 H new ATOM 38 N ASN A 4 -4.428 -2.513 2.758 1.00 0.00 N ATOM 39 CA ASN A 4 -5.077 -3.427 1.783 1.00 0.00 C ATOM 40 C ASN A 4 -4.056 -4.043 0.802 1.00 0.00 C ATOM 41 O ASN A 4 -3.553 -3.356 -0.065 1.00 0.00 O ATOM 42 CB ASN A 4 -6.153 -2.655 1.003 1.00 0.00 C ATOM 43 CG ASN A 4 -5.849 -1.152 0.854 1.00 0.00 C ATOM 44 OD1 ASN A 4 -6.707 -0.318 1.062 1.00 0.00 O ATOM 45 ND2 ASN A 4 -4.656 -0.756 0.499 1.00 0.00 N ATOM 0 H ASN A 4 -3.926 -1.732 2.336 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.531 -4.247 2.339 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.257 -3.096 0.012 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -7.112 -2.775 1.508 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -4.457 0.240 0.401 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.923 -1.442 0.320 1.00 0.00 H new ATOM 52 N PRO A 5 -3.779 -5.319 0.951 1.00 0.00 N ATOM 53 CA PRO A 5 -4.521 -6.264 1.833 1.00 0.00 C ATOM 54 C PRO A 5 -4.087 -6.169 3.310 1.00 0.00 C ATOM 55 O PRO A 5 -4.875 -6.466 4.187 1.00 0.00 O ATOM 56 CB PRO A 5 -4.256 -7.634 1.240 1.00 0.00 C ATOM 57 CG PRO A 5 -2.960 -7.507 0.413 1.00 0.00 C ATOM 58 CD PRO A 5 -2.662 -6.004 0.239 1.00 0.00 C ATOM 0 HA PRO A 5 -5.586 -6.032 1.861 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.144 -8.382 2.025 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.088 -7.953 0.612 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -2.133 -8.005 0.919 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.077 -7.989 -0.558 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.696 -5.738 0.668 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -2.631 -5.724 -0.814 1.00 0.00 H new ATOM 66 N ALA A 6 -2.859 -5.761 3.549 1.00 0.00 N ATOM 67 CA ALA A 6 -2.356 -5.645 4.959 1.00 0.00 C ATOM 68 C ALA A 6 -1.129 -4.716 5.078 1.00 0.00 C ATOM 69 O ALA A 6 -0.076 -5.106 5.547 1.00 0.00 O ATOM 70 CB ALA A 6 -2.006 -7.058 5.453 1.00 0.00 C ATOM 0 H ALA A 6 -2.184 -5.504 2.829 1.00 0.00 H new ATOM 0 HA ALA A 6 -3.137 -5.197 5.573 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.637 -7.004 6.477 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.896 -7.686 5.421 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.236 -7.487 4.812 1.00 0.00 H new ATOM 76 N CYS A 7 -1.324 -3.500 4.639 1.00 0.00 N ATOM 77 CA CYS A 7 -0.266 -2.436 4.661 1.00 0.00 C ATOM 78 C CYS A 7 1.062 -2.923 4.042 1.00 0.00 C ATOM 79 O CYS A 7 2.127 -2.447 4.389 1.00 0.00 O ATOM 80 CB CYS A 7 -0.035 -1.977 6.135 1.00 0.00 C ATOM 81 SG CYS A 7 -1.160 -2.505 7.455 1.00 0.00 S ATOM 0 H CYS A 7 -2.212 -3.185 4.248 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.613 -1.599 4.055 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.967 -2.300 6.419 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.030 -0.887 6.135 1.00 0.00 H new ATOM 86 N GLY A 8 0.942 -3.866 3.137 1.00 0.00 N ATOM 87 CA GLY A 8 2.125 -4.452 2.434 1.00 0.00 C ATOM 88 C GLY A 8 3.058 -3.362 1.916 1.00 0.00 C ATOM 89 O GLY A 8 4.226 -3.323 2.251 1.00 0.00 O ATOM 0 H GLY A 8 0.047 -4.263 2.850 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.669 -5.105 3.116 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.787 -5.070 1.602 1.00 0.00 H new ATOM 93 N ARG A 9 2.487 -2.508 1.108 1.00 0.00 N ATOM 94 CA ARG A 9 3.258 -1.378 0.510 1.00 0.00 C ATOM 95 C ARG A 9 2.959 -0.089 1.291 1.00 0.00 C ATOM 96 O ARG A 9 3.278 0.991 0.832 1.00 0.00 O ATOM 97 CB ARG A 9 2.836 -1.243 -0.967 1.00 0.00 C ATOM 98 CG ARG A 9 2.944 -2.617 -1.694 1.00 0.00 C ATOM 99 CD ARG A 9 4.398 -3.136 -1.706 1.00 0.00 C ATOM 100 NE ARG A 9 5.265 -2.120 -2.382 1.00 0.00 N ATOM 101 CZ ARG A 9 6.571 -2.211 -2.362 1.00 0.00 C ATOM 102 NH1 ARG A 9 7.161 -3.201 -1.745 1.00 0.00 N ATOM 103 NH2 ARG A 9 7.258 -1.286 -2.973 1.00 0.00 N ATOM 0 H ARG A 9 1.505 -2.546 0.833 1.00 0.00 H new ATOM 0 HA ARG A 9 4.331 -1.563 0.563 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.812 -0.873 -1.026 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.469 -0.510 -1.467 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.301 -3.344 -1.198 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.583 -2.518 -2.718 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.745 -3.311 -0.688 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.454 -4.090 -2.231 1.00 0.00 H new ATOM 0 HE ARG A 9 4.828 -1.338 -2.870 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.603 -3.913 -1.273 1.00 0.00 H new ATOM 0 HH12 ARG A 9 8.179 -3.262 -1.736 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.776 -0.522 -3.447 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.277 -1.326 -2.977 1.00 0.00 H new ATOM 117 N HIS A 10 2.357 -0.252 2.449 1.00 0.00 N ATOM 118 CA HIS A 10 1.991 0.904 3.332 1.00 0.00 C ATOM 119 C HIS A 10 1.185 1.898 2.496 1.00 0.00 C ATOM 120 O HIS A 10 1.573 3.024 2.249 1.00 0.00 O ATOM 121 CB HIS A 10 3.290 1.539 3.884 1.00 0.00 C ATOM 122 CG HIS A 10 3.931 0.522 4.830 1.00 0.00 C ATOM 123 ND1 HIS A 10 3.819 0.536 6.117 1.00 0.00 N ATOM 124 CD2 HIS A 10 4.723 -0.581 4.565 1.00 0.00 C ATOM 125 CE1 HIS A 10 4.474 -0.460 6.621 1.00 0.00 C ATOM 126 NE2 HIS A 10 5.053 -1.182 5.691 1.00 0.00 N ATOM 0 H HIS A 10 2.098 -1.163 2.827 1.00 0.00 H new ATOM 0 HA HIS A 10 1.385 0.588 4.181 1.00 0.00 H new ATOM 0 HB2 HIS A 10 3.971 1.788 3.070 1.00 0.00 H new ATOM 0 HB3 HIS A 10 3.069 2.467 4.411 1.00 0.00 H new ATOM 0 HD2 HIS A 10 5.027 -0.903 3.580 1.00 0.00 H new ATOM 0 HE1 HIS A 10 4.536 -0.671 7.678 1.00 0.00 H new ATOM 0 HE2 HIS A 10 5.627 -2.017 5.812 1.00 0.00 H new ATOM 134 N TYR A 11 0.058 1.375 2.093 1.00 0.00 N ATOM 135 CA TYR A 11 -0.942 2.099 1.255 1.00 0.00 C ATOM 136 C TYR A 11 -1.308 3.462 1.866 1.00 0.00 C ATOM 137 O TYR A 11 -1.004 3.702 3.014 1.00 0.00 O ATOM 138 CB TYR A 11 -2.161 1.171 1.131 1.00 0.00 C ATOM 139 CG TYR A 11 -1.656 -0.235 0.744 1.00 0.00 C ATOM 140 CD1 TYR A 11 -1.132 -0.487 -0.509 1.00 0.00 C ATOM 141 CD2 TYR A 11 -1.705 -1.266 1.661 1.00 0.00 C ATOM 142 CE1 TYR A 11 -0.665 -1.741 -0.835 1.00 0.00 C ATOM 143 CE2 TYR A 11 -1.239 -2.518 1.335 1.00 0.00 C ATOM 144 CZ TYR A 11 -0.713 -2.765 0.086 1.00 0.00 C ATOM 145 OH TYR A 11 -0.239 -4.018 -0.240 1.00 0.00 O ATOM 0 H TYR A 11 -0.223 0.422 2.325 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.537 2.327 0.269 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.708 1.133 2.073 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.851 1.548 0.377 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.088 0.307 -1.240 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -2.114 -1.087 2.645 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.259 -1.923 -1.819 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.286 -3.314 2.064 1.00 0.00 H new ATOM 0 HH TYR A 11 0.101 -4.010 -1.159 1.00 0.00 H new