USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 83 hydrogens (2 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0425 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.175 6.916 2.694 1.00 0.00 N ATOM 2 CA GLY A 1 4.009 6.311 1.350 1.00 0.00 C ATOM 3 C GLY A 1 3.344 4.948 1.408 1.00 0.00 C ATOM 4 O GLY A 1 3.998 3.917 1.230 1.00 0.00 O ATOM 0 H1 GLY A 1 4.633 7.845 2.602 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.243 7.032 3.140 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.766 6.295 3.284 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.413 6.977 0.726 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.985 6.216 0.874 1.00 0.00 H new ATOM 10 N CYS A 2 2.036 4.937 1.626 1.00 0.00 N ATOM 11 CA CYS A 2 1.275 3.693 1.685 1.00 0.00 C ATOM 12 C CYS A 2 1.119 3.065 0.298 1.00 0.00 C ATOM 13 O CYS A 2 0.968 1.850 0.170 1.00 0.00 O ATOM 14 CB CYS A 2 -0.099 3.945 2.315 1.00 0.00 C ATOM 15 SG CYS A 2 -1.306 2.615 2.021 1.00 0.00 S ATOM 0 H CYS A 2 1.476 5.778 1.766 1.00 0.00 H new ATOM 0 HA CYS A 2 1.829 2.989 2.306 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.025 4.078 3.390 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.501 4.879 1.923 1.00 0.00 H new ATOM 20 N CYS A 3 1.198 3.882 -0.745 1.00 0.00 N ATOM 21 CA CYS A 3 1.095 3.378 -2.114 1.00 0.00 C ATOM 22 C CYS A 3 2.382 2.673 -2.546 1.00 0.00 C ATOM 23 O CYS A 3 2.383 1.909 -3.511 1.00 0.00 O ATOM 24 CB CYS A 3 0.785 4.521 -3.082 1.00 0.00 C ATOM 25 SG CYS A 3 -0.812 5.346 -2.780 1.00 0.00 S ATOM 0 H CYS A 3 1.332 4.891 -0.673 1.00 0.00 H new ATOM 0 HA CYS A 3 0.281 2.654 -2.138 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.582 5.262 -3.018 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.793 4.132 -4.100 1.00 0.00 H new ATOM 30 N SER A 4 3.474 2.943 -1.840 1.00 0.00 N ATOM 31 CA SER A 4 4.767 2.353 -2.176 1.00 0.00 C ATOM 32 C SER A 4 5.062 1.113 -1.332 1.00 0.00 C ATOM 33 O SER A 4 6.179 0.591 -1.355 1.00 0.00 O ATOM 34 CB SER A 4 5.878 3.385 -1.982 1.00 0.00 C ATOM 35 OG SER A 4 5.670 4.523 -2.805 1.00 0.00 O ATOM 0 H SER A 4 3.491 3.566 -1.032 1.00 0.00 H new ATOM 0 HA SER A 4 4.727 2.045 -3.221 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.916 3.691 -0.936 1.00 0.00 H new ATOM 0 HB3 SER A 4 6.842 2.934 -2.217 1.00 0.00 H new ATOM 0 HG SER A 4 6.393 5.168 -2.660 1.00 0.00 H new ATOM 41 N THR A 5 4.054 0.618 -0.627 1.00 0.00 N ATOM 42 CA THR A 5 4.211 -0.589 0.175 1.00 0.00 C ATOM 43 C THR A 5 3.072 -1.569 -0.120 1.00 0.00 C ATOM 44 O THR A 5 1.904 -1.174 -0.187 1.00 0.00 O ATOM 45 CB THR A 5 4.286 -0.238 1.671 1.00 0.00 C ATOM 46 OG1 THR A 5 4.233 -1.402 2.485 1.00 0.00 O ATOM 47 CG2 THR A 5 3.194 0.700 2.131 1.00 0.00 C ATOM 0 H THR A 5 3.122 1.031 -0.593 1.00 0.00 H new ATOM 0 HA THR A 5 5.149 -1.075 -0.093 1.00 0.00 H new ATOM 0 HB THR A 5 5.245 0.268 1.784 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.285 -1.144 3.429 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.312 0.902 3.196 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.260 1.635 1.575 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.221 0.241 1.954 1.00 0.00 H new ATOM 55 N PRO A 6 3.423 -2.823 -0.466 1.00 0.00 N ATOM 56 CA PRO A 6 2.456 -3.828 -0.935 1.00 0.00 C ATOM 57 C PRO A 6 1.268 -4.065 0.013 1.00 0.00 C ATOM 58 O PRO A 6 0.126 -3.950 -0.419 1.00 0.00 O ATOM 59 CB PRO A 6 3.301 -5.097 -1.090 1.00 0.00 C ATOM 60 CG PRO A 6 4.680 -4.599 -1.350 1.00 0.00 C ATOM 61 CD PRO A 6 4.815 -3.310 -0.583 1.00 0.00 C ATOM 0 HA PRO A 6 1.974 -3.498 -1.855 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.264 -5.711 -0.190 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.941 -5.715 -1.912 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.424 -5.326 -1.023 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.840 -4.436 -2.416 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.266 -3.472 0.396 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.446 -2.595 -1.110 1.00 0.00 H new ATOM 69 N PRO A 7 1.486 -4.383 1.317 1.00 0.00 N ATOM 70 CA PRO A 7 0.373 -4.682 2.242 1.00 0.00 C ATOM 71 C PRO A 7 -0.467 -3.459 2.616 1.00 0.00 C ATOM 72 O PRO A 7 -1.256 -3.504 3.560 1.00 0.00 O ATOM 73 CB PRO A 7 1.078 -5.235 3.482 1.00 0.00 C ATOM 74 CG PRO A 7 2.445 -4.648 3.439 1.00 0.00 C ATOM 75 CD PRO A 7 2.798 -4.531 1.983 1.00 0.00 C ATOM 0 HA PRO A 7 -0.339 -5.368 1.783 1.00 0.00 H new ATOM 0 HB2 PRO A 7 0.554 -4.950 4.394 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.115 -6.324 3.463 1.00 0.00 H new ATOM 0 HG2 PRO A 7 2.467 -3.673 3.926 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.159 -5.282 3.964 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.442 -3.672 1.795 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.331 -5.413 1.628 1.00 0.00 H new ATOM 83 N CYS A 8 -0.304 -2.377 1.879 1.00 0.00 N ATOM 84 CA CYS A 8 -1.068 -1.164 2.128 1.00 0.00 C ATOM 85 C CYS A 8 -1.711 -0.678 0.839 1.00 0.00 C ATOM 86 O CYS A 8 -2.809 -0.115 0.850 1.00 0.00 O ATOM 87 CB CYS A 8 -0.154 -0.090 2.727 1.00 0.00 C ATOM 88 SG CYS A 8 -1.020 1.296 3.530 1.00 0.00 S ATOM 0 H CYS A 8 0.352 -2.311 1.100 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.863 -1.377 2.843 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.504 -0.560 3.458 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.481 0.308 1.936 1.00 0.00 H new ATOM 93 N ALA A 9 -1.092 -1.024 -0.280 1.00 0.00 N ATOM 94 CA ALA A 9 -1.655 -0.726 -1.581 1.00 0.00 C ATOM 95 C ALA A 9 -2.714 -1.754 -1.961 1.00 0.00 C ATOM 96 O ALA A 9 -3.506 -1.525 -2.876 1.00 0.00 O ATOM 97 CB ALA A 9 -0.560 -0.682 -2.630 1.00 0.00 C ATOM 0 H ALA A 9 -0.197 -1.513 -0.309 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.133 0.253 -1.532 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.997 -0.457 -3.603 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.163 0.091 -2.369 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.058 -1.648 -2.672 1.00 0.00 H new ATOM 103 N VAL A 10 -2.766 -2.863 -1.221 1.00 0.00 N ATOM 104 CA VAL A 10 -3.772 -3.889 -1.478 1.00 0.00 C ATOM 105 C VAL A 10 -5.146 -3.401 -1.040 1.00 0.00 C ATOM 106 O VAL A 10 -6.149 -3.687 -1.692 1.00 0.00 O ATOM 107 CB VAL A 10 -3.443 -5.229 -0.777 1.00 0.00 C ATOM 108 CG1 VAL A 10 -4.510 -6.274 -1.068 1.00 0.00 C ATOM 109 CG2 VAL A 10 -2.085 -5.744 -1.213 1.00 0.00 C ATOM 0 H VAL A 10 -2.132 -3.070 -0.450 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.771 -4.074 -2.552 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.422 -5.044 0.297 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.254 -7.206 -0.563 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.475 -5.919 -0.707 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.566 -6.447 -2.143 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.874 -6.687 -0.708 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.085 -5.902 -2.291 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.318 -5.014 -0.953 1.00 0.00 H new ATOM 119 N LEU A 11 -5.168 -2.561 -0.007 1.00 0.00 N ATOM 120 CA LEU A 11 -6.407 -1.918 0.415 1.00 0.00 C ATOM 121 C LEU A 11 -6.942 -1.065 -0.720 1.00 0.00 C ATOM 122 O LEU A 11 -7.956 -1.377 -1.345 1.00 0.00 O ATOM 123 CB LEU A 11 -6.157 -1.029 1.627 1.00 0.00 C ATOM 124 CG LEU A 11 -5.567 -1.764 2.806 1.00 0.00 C ATOM 125 CD1 LEU A 11 -4.855 -0.807 3.746 1.00 0.00 C ATOM 126 CD2 LEU A 11 -6.641 -2.538 3.548 1.00 0.00 C ATOM 0 H LEU A 11 -4.349 -2.312 0.548 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.130 -2.689 0.680 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.485 -0.220 1.341 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.098 -0.570 1.930 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.832 -2.473 2.425 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.440 -1.364 4.586 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.050 -0.303 3.211 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.564 -0.066 4.116 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.194 -3.060 4.394 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.403 -1.848 3.909 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.098 -3.263 2.874 1.00 0.00 H new ATOM 138 N TYR A 12 -6.171 -0.025 -0.991 1.00 0.00 N ATOM 139 CA TYR A 12 -6.410 0.948 -2.047 1.00 0.00 C ATOM 140 C TYR A 12 -5.529 2.137 -1.723 1.00 0.00 C ATOM 141 O TYR A 12 -6.027 3.235 -1.469 1.00 0.00 O ATOM 142 CB TYR A 12 -7.878 1.393 -2.105 1.00 0.00 C ATOM 143 CG TYR A 12 -8.207 2.231 -3.318 1.00 0.00 C ATOM 144 CD1 TYR A 12 -7.897 1.785 -4.597 1.00 0.00 C ATOM 145 CD2 TYR A 12 -8.809 3.475 -3.184 1.00 0.00 C ATOM 146 CE1 TYR A 12 -8.186 2.552 -5.708 1.00 0.00 C ATOM 147 CE2 TYR A 12 -9.103 4.247 -4.290 1.00 0.00 C ATOM 148 CZ TYR A 12 -8.787 3.784 -5.549 1.00 0.00 C ATOM 149 OH TYR A 12 -9.084 4.546 -6.653 1.00 0.00 O ATOM 0 H TYR A 12 -5.324 0.174 -0.458 1.00 0.00 H new ATOM 0 HA TYR A 12 -6.183 0.510 -3.019 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.517 0.510 -2.099 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -8.112 1.962 -1.206 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -7.422 0.823 -4.724 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -9.051 3.845 -2.199 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -7.943 2.190 -6.696 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -9.578 5.209 -4.169 1.00 0.00 H new ATOM 0 HH TYR A 12 -9.505 5.384 -6.368 1.00 0.00 H new ATOM 159 N CYS A 13 -4.283 1.809 -1.385 1.00 0.00 N ATOM 160 CA CYS A 13 -3.415 2.745 -0.690 1.00 0.00 C ATOM 161 C CYS A 13 -4.008 3.038 0.685 1.00 0.00 C ATOM 162 O CYS A 13 -3.992 4.174 1.158 1.00 0.00 O ATOM 163 CB CYS A 13 -3.216 4.041 -1.484 1.00 0.00 C ATOM 164 SG CYS A 13 -2.175 3.852 -2.966 1.00 0.00 S ATOM 0 H CYS A 13 -3.857 0.903 -1.583 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.430 2.292 -0.581 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.191 4.424 -1.785 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.767 4.789 -0.831 1.00 0.00 H new HETATM 169 N NH2 A 14 -4.550 2.005 1.335 1.00 0.00 N TER 172 NH2 A 14