USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=4 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 Set 1.1: A 3 THR OG1 : rot 97:sc= 0.403 USER MOD Set 1.2: A 5 SER OG : rot 87:sc= 0.7 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.0141 X(o=-0.014,f=0) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 24 N THR A 3 -2.051 -1.704 3.583 1.00 0.00 N ATOM 25 CA THR A 3 -2.989 -0.741 4.148 1.00 0.00 C ATOM 26 C THR A 3 -3.172 0.452 3.217 1.00 0.00 C ATOM 27 O THR A 3 -2.458 0.595 2.224 1.00 0.00 O ATOM 28 CB THR A 3 -2.499 -0.265 5.516 1.00 0.00 C ATOM 29 OG1 THR A 3 -1.215 0.324 5.412 1.00 0.00 O ATOM 30 CG2 THR A 3 -2.411 -1.376 6.540 1.00 0.00 C ATOM 0 HA THR A 3 -3.953 -1.236 4.266 1.00 0.00 H new ATOM 0 HB THR A 3 -3.241 0.460 5.852 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.306 1.298 5.353 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.057 -0.970 7.488 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.396 -1.820 6.681 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.716 -2.139 6.190 1.00 0.00 H new ATOM 38 N LYS A 4 -4.136 1.308 3.544 1.00 0.00 N ATOM 39 CA LYS A 4 -4.414 2.492 2.737 1.00 0.00 C ATOM 40 C LYS A 4 -3.757 3.728 3.346 1.00 0.00 C ATOM 41 O LYS A 4 -4.282 4.837 3.245 1.00 0.00 O ATOM 42 CB LYS A 4 -5.926 2.704 2.613 1.00 0.00 C ATOM 43 CG LYS A 4 -6.327 3.708 1.539 1.00 0.00 C ATOM 44 CD LYS A 4 -5.689 3.385 0.195 1.00 0.00 C ATOM 45 CE LYS A 4 -4.507 4.296 -0.105 1.00 0.00 C ATOM 46 NZ LYS A 4 -4.729 5.108 -1.332 1.00 0.00 N ATOM 0 H LYS A 4 -4.737 1.204 4.361 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.996 2.336 1.743 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.400 1.747 2.395 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.315 3.041 3.574 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.412 3.714 1.434 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -6.031 4.710 1.850 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.358 2.347 0.191 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.434 3.485 -0.594 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.336 4.959 0.743 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.606 3.694 -0.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -3.901 5.715 -1.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.867 4.476 -2.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.574 5.702 -1.207 1.00 0.00 H new ATOM 60 N SER A 5 -2.605 3.528 3.976 1.00 0.00 N ATOM 61 CA SER A 5 -1.873 4.624 4.599 1.00 0.00 C ATOM 62 C SER A 5 -1.063 5.394 3.562 1.00 0.00 C ATOM 63 O SER A 5 -0.874 4.929 2.438 1.00 0.00 O ATOM 64 CB SER A 5 -0.949 4.089 5.695 1.00 0.00 C ATOM 65 OG SER A 5 -0.012 3.168 5.167 1.00 0.00 O ATOM 0 H SER A 5 -2.158 2.616 4.069 1.00 0.00 H new ATOM 0 HA SER A 5 -2.597 5.306 5.046 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.422 4.918 6.167 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.542 3.605 6.471 1.00 0.00 H new ATOM 0 HG SER A 5 0.776 3.652 4.843 1.00 0.00 H new ATOM 71 N ILE A 6 -0.588 6.574 3.947 1.00 0.00 N ATOM 72 CA ILE A 6 0.203 7.412 3.052 1.00 0.00 C ATOM 73 C ILE A 6 1.610 7.645 3.614 1.00 0.00 C ATOM 74 O ILE A 6 1.792 8.498 4.482 1.00 0.00 O ATOM 75 CB ILE A 6 -0.474 8.778 2.825 1.00 0.00 C ATOM 76 CG1 ILE A 6 -1.947 8.588 2.457 1.00 0.00 C ATOM 77 CG2 ILE A 6 0.253 9.555 1.738 1.00 0.00 C ATOM 78 CD1 ILE A 6 -2.766 9.854 2.574 1.00 0.00 C ATOM 0 H ILE A 6 -0.737 6.972 4.874 1.00 0.00 H new ATOM 0 HA ILE A 6 0.275 6.883 2.102 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.422 9.351 3.751 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.013 8.215 1.435 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.379 7.824 3.103 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.237 10.517 1.589 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.288 9.717 2.037 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.229 8.988 0.807 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.800 9.645 2.298 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.731 10.217 3.601 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.359 10.614 1.907 1.00 0.00 H new ATOM 90 N PRO A 7 2.636 6.896 3.139 1.00 0.00 N ATOM 91 CA PRO A 7 2.496 5.859 2.104 1.00 0.00 C ATOM 92 C PRO A 7 1.840 4.585 2.639 1.00 0.00 C ATOM 93 O PRO A 7 1.705 4.415 3.851 1.00 0.00 O ATOM 94 CB PRO A 7 3.940 5.579 1.691 1.00 0.00 C ATOM 95 CG PRO A 7 4.739 5.882 2.909 1.00 0.00 C ATOM 96 CD PRO A 7 4.035 7.021 3.595 1.00 0.00 C ATOM 0 HA PRO A 7 1.856 6.185 1.284 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.070 4.543 1.378 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.242 6.206 0.852 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.800 5.011 3.562 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.761 6.156 2.647 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.111 6.943 4.680 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.463 7.983 3.314 1.00 0.00 H new ATOM 104 N PRO A 8 1.422 3.665 1.743 1.00 0.00 N ATOM 105 CA PRO A 8 0.783 2.411 2.151 1.00 0.00 C ATOM 106 C PRO A 8 1.771 1.440 2.787 1.00 0.00 C ATOM 107 O PRO A 8 2.928 1.359 2.377 1.00 0.00 O ATOM 108 CB PRO A 8 0.246 1.840 0.837 1.00 0.00 C ATOM 109 CG PRO A 8 1.140 2.404 -0.211 1.00 0.00 C ATOM 110 CD PRO A 8 1.539 3.771 0.273 1.00 0.00 C ATOM 0 HA PRO A 8 0.014 2.573 2.906 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.274 0.750 0.838 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.791 2.132 0.672 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.016 1.772 -0.358 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.626 2.465 -1.170 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.555 4.024 -0.032 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.884 4.545 -0.127 1.00 0.00 H new ATOM 118 N GLN A 9 1.307 0.705 3.793 1.00 0.00 N ATOM 119 CA GLN A 9 2.150 -0.262 4.487 1.00 0.00 C ATOM 120 C GLN A 9 1.749 -1.689 4.126 1.00 0.00 C ATOM 121 O GLN A 9 0.589 -2.075 4.276 1.00 0.00 O ATOM 122 CB GLN A 9 2.058 -0.054 6.001 1.00 0.00 C ATOM 123 CG GLN A 9 3.399 -0.147 6.709 1.00 0.00 C ATOM 124 CD GLN A 9 4.008 1.215 6.985 1.00 0.00 C ATOM 125 OE1 GLN A 9 5.022 1.585 6.393 1.00 0.00 O ATOM 126 NE2 GLN A 9 3.391 1.968 7.887 1.00 0.00 N ATOM 0 H GLN A 9 0.352 0.761 4.146 1.00 0.00 H new ATOM 0 HA GLN A 9 3.181 -0.106 4.171 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.619 0.924 6.199 1.00 0.00 H new ATOM 0 HB3 GLN A 9 1.382 -0.798 6.421 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.273 -0.682 7.650 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.088 -0.732 6.100 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.553 1.621 8.354 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.755 2.894 8.114 1.00 0.00 H new ATOM 135 N CYS A 10 2.714 -2.468 3.650 1.00 0.00 N ATOM 136 CA CYS A 10 2.461 -3.853 3.269 1.00 0.00 C ATOM 137 C CYS A 10 3.047 -4.816 4.296 1.00 0.00 C ATOM 138 O CYS A 10 4.012 -4.491 4.986 1.00 0.00 O ATOM 139 CB CYS A 10 3.051 -4.139 1.888 1.00 0.00 C ATOM 140 SG CYS A 10 2.406 -3.061 0.567 1.00 0.00 S ATOM 0 H CYS A 10 3.679 -2.164 3.519 1.00 0.00 H new ATOM 0 HA CYS A 10 1.382 -4.003 3.233 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.134 -4.028 1.937 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.849 -5.178 1.626 1.00 0.00 H new ATOM 0 HG CYS A 10 2.965 -3.377 -0.563 1.00 0.00 H new ATOM 145 N TYR A 11 2.455 -6.002 4.392 1.00 0.00 N ATOM 146 CA TYR A 11 2.918 -7.013 5.337 1.00 0.00 C ATOM 147 C TYR A 11 2.768 -8.414 4.753 1.00 0.00 C ATOM 148 O TYR A 11 3.800 -9.096 4.582 1.00 0.00 O ATOM 149 CB TYR A 11 2.138 -6.909 6.649 1.00 0.00 C ATOM 150 CG TYR A 11 2.598 -5.777 7.540 1.00 0.00 C ATOM 151 CD1 TYR A 11 2.031 -4.512 7.437 1.00 0.00 C ATOM 152 CD2 TYR A 11 3.596 -5.972 8.485 1.00 0.00 C ATOM 153 CE1 TYR A 11 2.447 -3.476 8.251 1.00 0.00 C ATOM 154 CE2 TYR A 11 4.018 -4.941 9.303 1.00 0.00 C ATOM 155 CZ TYR A 11 3.440 -3.695 9.181 1.00 0.00 C ATOM 156 OH TYR A 11 3.856 -2.665 9.994 1.00 0.00 O ATOM 157 OXT TYR A 11 1.620 -8.817 4.472 1.00 0.00 O ATOM 0 H TYR A 11 1.654 -6.287 3.828 1.00 0.00 H new ATOM 0 HA TYR A 11 3.975 -6.833 5.534 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.080 -6.775 6.423 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.231 -7.849 7.193 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.253 -4.336 6.709 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.051 -6.947 8.583 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.996 -2.499 8.159 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.796 -5.110 10.033 1.00 0.00 H new ATOM 0 HH TYR A 11 4.561 -2.986 10.594 1.00 0.00 H new