USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 103 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 1 GLY N :NH3+ -174:sc= 1.25 (180deg=1.19) USER MOD Single : A 4 SER OG : rot -120:sc= 0.427 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= 0.353 K(o=0.35,f=-9.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.500 7.150 -4.631 1.00 0.00 N ATOM 2 CA GLY A 1 -0.601 7.531 -3.761 1.00 0.00 C ATOM 3 C GLY A 1 -0.616 6.639 -2.575 1.00 0.00 C ATOM 4 O GLY A 1 -0.367 5.446 -2.719 1.00 0.00 O ATOM 0 H1 GLY A 1 0.578 7.833 -5.411 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.386 7.143 -4.087 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.324 6.201 -5.018 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.491 8.569 -3.449 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.547 7.458 -4.298 1.00 0.00 H new ATOM 10 N CYS A 2 -0.871 7.199 -1.408 1.00 0.00 N ATOM 11 CA CYS A 2 -0.862 6.448 -0.173 1.00 0.00 C ATOM 12 C CYS A 2 -1.835 5.307 -0.179 1.00 0.00 C ATOM 13 O CYS A 2 -3.035 5.487 -0.386 1.00 0.00 O ATOM 14 CB CYS A 2 -1.128 7.330 1.032 1.00 0.00 C ATOM 15 SG CYS A 2 0.243 8.437 1.496 1.00 0.00 S ATOM 0 H CYS A 2 -1.090 8.188 -1.292 1.00 0.00 H new ATOM 0 HA CYS A 2 0.144 6.036 -0.095 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.012 7.936 0.832 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.365 6.693 1.884 1.00 0.00 H new ATOM 20 N CYS A 3 -1.318 4.145 0.016 1.00 0.00 N ATOM 21 CA CYS A 3 -2.127 2.990 0.127 1.00 0.00 C ATOM 22 C CYS A 3 -2.220 2.662 1.590 1.00 0.00 C ATOM 23 O CYS A 3 -1.195 2.554 2.279 1.00 0.00 O ATOM 24 CB CYS A 3 -1.489 1.800 -0.594 1.00 0.00 C ATOM 25 SG CYS A 3 -1.063 2.052 -2.353 1.00 0.00 S ATOM 0 H CYS A 3 -0.317 3.971 0.103 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.103 3.179 -0.320 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.581 1.522 -0.059 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.171 0.953 -0.525 1.00 0.00 H new ATOM 30 N SER A 4 -3.407 2.587 2.081 1.00 0.00 N ATOM 31 CA SER A 4 -3.640 2.153 3.426 1.00 0.00 C ATOM 32 C SER A 4 -3.955 0.667 3.432 1.00 0.00 C ATOM 33 O SER A 4 -3.929 0.000 4.473 1.00 0.00 O ATOM 34 CB SER A 4 -4.794 2.952 3.993 1.00 0.00 C ATOM 35 OG SER A 4 -5.861 3.002 3.052 1.00 0.00 O ATOM 0 H SER A 4 -4.253 2.825 1.563 1.00 0.00 H new ATOM 0 HA SER A 4 -2.755 2.315 4.041 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.139 2.499 4.922 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.464 3.962 4.234 1.00 0.00 H new ATOM 0 HG SER A 4 -6.048 3.935 2.818 1.00 0.00 H new ATOM 41 N ARG A 5 -4.192 0.155 2.247 1.00 0.00 N ATOM 42 CA ARG A 5 -4.754 -1.145 2.058 1.00 0.00 C ATOM 43 C ARG A 5 -4.202 -1.739 0.758 1.00 0.00 C ATOM 44 O ARG A 5 -3.506 -1.022 0.008 1.00 0.00 O ATOM 45 CB ARG A 5 -6.274 -0.938 1.949 1.00 0.00 C ATOM 46 CG ARG A 5 -6.700 -0.167 0.699 1.00 0.00 C ATOM 47 CD ARG A 5 -8.076 0.446 0.849 1.00 0.00 C ATOM 48 NE ARG A 5 -8.067 1.548 1.829 1.00 0.00 N ATOM 49 CZ ARG A 5 -8.955 2.549 1.888 1.00 0.00 C ATOM 50 NH1 ARG A 5 -10.005 2.572 1.085 1.00 0.00 N ATOM 51 NH2 ARG A 5 -8.788 3.522 2.761 1.00 0.00 N ATOM 0 H ARG A 5 -3.993 0.647 1.376 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.511 -1.826 2.874 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -6.766 -1.911 1.950 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -6.623 -0.403 2.832 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.974 0.619 0.494 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.694 -0.838 -0.160 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.418 0.818 -0.117 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.785 -0.319 1.165 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.319 1.548 2.523 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.147 1.821 0.409 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.673 3.341 1.141 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -7.984 3.511 3.389 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.462 4.286 2.809 1.00 0.00 H new ATOM 65 N PRO A 6 -4.435 -3.058 0.500 1.00 0.00 N ATOM 66 CA PRO A 6 -4.096 -3.703 -0.782 1.00 0.00 C ATOM 67 C PRO A 6 -4.649 -2.892 -1.996 1.00 0.00 C ATOM 68 O PRO A 6 -5.554 -2.076 -1.836 1.00 0.00 O ATOM 69 CB PRO A 6 -4.794 -5.065 -0.674 1.00 0.00 C ATOM 70 CG PRO A 6 -4.805 -5.356 0.780 1.00 0.00 C ATOM 71 CD PRO A 6 -5.007 -4.033 1.460 1.00 0.00 C ATOM 0 HA PRO A 6 -3.021 -3.775 -0.950 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.805 -5.027 -1.080 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.256 -5.833 -1.229 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.605 -6.052 1.033 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -3.869 -5.818 1.093 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.062 -3.837 1.650 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.497 -3.995 2.423 1.00 0.00 H new ATOM 79 N PRO A 7 -4.145 -3.118 -3.231 1.00 0.00 N ATOM 80 CA PRO A 7 -3.176 -4.172 -3.560 1.00 0.00 C ATOM 81 C PRO A 7 -1.742 -3.794 -3.285 1.00 0.00 C ATOM 82 O PRO A 7 -0.805 -4.436 -3.753 1.00 0.00 O ATOM 83 CB PRO A 7 -3.415 -4.395 -5.034 1.00 0.00 C ATOM 84 CG PRO A 7 -3.781 -3.045 -5.556 1.00 0.00 C ATOM 85 CD PRO A 7 -4.503 -2.334 -4.434 1.00 0.00 C ATOM 0 HA PRO A 7 -3.320 -5.059 -2.943 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.524 -4.784 -5.527 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.214 -5.117 -5.203 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.892 -2.491 -5.858 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.418 -3.129 -6.436 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.181 -1.296 -4.346 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.581 -2.321 -4.597 1.00 0.00 H new ATOM 93 N CYS A 8 -1.590 -2.811 -2.493 1.00 0.00 N ATOM 94 CA CYS A 8 -0.291 -2.360 -2.064 1.00 0.00 C ATOM 95 C CYS A 8 0.075 -3.131 -0.794 1.00 0.00 C ATOM 96 O CYS A 8 0.029 -2.606 0.311 1.00 0.00 O ATOM 97 CB CYS A 8 -0.298 -0.854 -1.789 1.00 0.00 C ATOM 98 SG CYS A 8 -1.058 0.159 -3.116 1.00 0.00 S ATOM 0 H CYS A 8 -2.366 -2.274 -2.106 1.00 0.00 H new ATOM 0 HA CYS A 8 0.444 -2.544 -2.848 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.833 -0.670 -0.858 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.729 -0.520 -1.638 1.00 0.00 H new ATOM 103 N ILE A 9 0.276 -4.421 -0.961 1.00 0.00 N ATOM 104 CA ILE A 9 0.600 -5.318 0.136 1.00 0.00 C ATOM 105 C ILE A 9 2.101 -5.261 0.451 1.00 0.00 C ATOM 106 O ILE A 9 2.524 -5.419 1.604 1.00 0.00 O ATOM 107 CB ILE A 9 0.169 -6.778 -0.195 1.00 0.00 C ATOM 108 CG1 ILE A 9 -1.324 -6.813 -0.565 1.00 0.00 C ATOM 109 CG2 ILE A 9 0.444 -7.710 0.987 1.00 0.00 C ATOM 110 CD1 ILE A 9 -1.833 -8.179 -0.990 1.00 0.00 C ATOM 0 H ILE A 9 0.219 -4.884 -1.868 1.00 0.00 H new ATOM 0 HA ILE A 9 0.047 -4.991 1.017 1.00 0.00 H new ATOM 0 HB ILE A 9 0.756 -7.127 -1.045 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.906 -6.472 0.291 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.502 -6.105 -1.374 1.00 0.00 H new ATOM 0 HG21 ILE A 9 0.134 -8.723 0.731 1.00 0.00 H new ATOM 0 HG22 ILE A 9 1.510 -7.703 1.216 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -0.116 -7.369 1.858 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.894 -8.113 -1.233 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.280 -8.517 -1.867 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.691 -8.890 -0.176 1.00 0.00 H new ATOM 122 N ALA A 10 2.886 -5.010 -0.575 1.00 0.00 N ATOM 123 CA ALA A 10 4.332 -4.987 -0.468 1.00 0.00 C ATOM 124 C ALA A 10 4.801 -3.749 0.256 1.00 0.00 C ATOM 125 O ALA A 10 4.048 -2.784 0.378 1.00 0.00 O ATOM 126 CB ALA A 10 4.971 -5.072 -1.845 1.00 0.00 C ATOM 0 H ALA A 10 2.538 -4.815 -1.514 1.00 0.00 H new ATOM 0 HA ALA A 10 4.641 -5.856 0.112 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.056 -5.053 -1.744 1.00 0.00 H new ATOM 0 HB2 ALA A 10 4.667 -6.000 -2.330 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.648 -4.224 -2.449 1.00 0.00 H new ATOM 132 N ASN A 11 6.037 -3.778 0.742 1.00 0.00 N ATOM 133 CA ASN A 11 6.612 -2.634 1.435 1.00 0.00 C ATOM 134 C ASN A 11 6.879 -1.523 0.464 1.00 0.00 C ATOM 135 O ASN A 11 7.928 -1.445 -0.181 1.00 0.00 O ATOM 136 CB ASN A 11 7.868 -2.982 2.237 1.00 0.00 C ATOM 137 CG ASN A 11 7.572 -3.852 3.436 1.00 0.00 C ATOM 138 OD1 ASN A 11 7.620 -5.077 3.361 1.00 0.00 O ATOM 139 ND2 ASN A 11 7.244 -3.236 4.542 1.00 0.00 N ATOM 0 H ASN A 11 6.659 -4.583 0.668 1.00 0.00 H new ATOM 0 HA ASN A 11 5.875 -2.302 2.166 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.578 -3.494 1.588 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.348 -2.062 2.571 1.00 0.00 H new ATOM 0 HD21 ASN A 11 7.018 -3.775 5.378 1.00 0.00 H new ATOM 0 HD22 ASN A 11 7.214 -2.217 4.569 1.00 0.00 H new ATOM 146 N ASN A 12 5.899 -0.722 0.309 1.00 0.00 N ATOM 147 CA ASN A 12 5.883 0.355 -0.623 1.00 0.00 C ATOM 148 C ASN A 12 5.987 1.652 0.159 1.00 0.00 C ATOM 149 O ASN A 12 5.340 1.782 1.194 1.00 0.00 O ATOM 150 CB ASN A 12 4.528 0.277 -1.366 1.00 0.00 C ATOM 151 CG ASN A 12 4.348 1.233 -2.528 1.00 0.00 C ATOM 152 OD1 ASN A 12 4.921 2.306 -2.581 1.00 0.00 O ATOM 153 ND2 ASN A 12 3.518 0.849 -3.452 1.00 0.00 N ATOM 0 H ASN A 12 5.038 -0.796 0.852 1.00 0.00 H new ATOM 0 HA ASN A 12 6.706 0.306 -1.336 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.398 -0.740 -1.735 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.731 0.459 -0.645 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.330 1.453 -4.252 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.055 -0.057 -3.377 1.00 0.00 H new ATOM 160 N PRO A 13 6.826 2.618 -0.285 1.00 0.00 N ATOM 161 CA PRO A 13 6.921 3.953 0.347 1.00 0.00 C ATOM 162 C PRO A 13 5.556 4.662 0.396 1.00 0.00 C ATOM 163 O PRO A 13 5.338 5.575 1.193 1.00 0.00 O ATOM 164 CB PRO A 13 7.874 4.715 -0.579 1.00 0.00 C ATOM 165 CG PRO A 13 8.700 3.658 -1.220 1.00 0.00 C ATOM 166 CD PRO A 13 7.792 2.475 -1.398 1.00 0.00 C ATOM 0 HA PRO A 13 7.261 3.895 1.381 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.326 5.295 -1.322 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.493 5.417 -0.020 1.00 0.00 H new ATOM 0 HG2 PRO A 13 9.092 3.997 -2.179 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.557 3.402 -0.598 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.294 2.492 -2.368 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.340 1.535 -1.337 1.00 0.00 H new ATOM 174 N ASP A 14 4.642 4.220 -0.458 1.00 0.00 N ATOM 175 CA ASP A 14 3.289 4.741 -0.493 1.00 0.00 C ATOM 176 C ASP A 14 2.421 4.175 0.615 1.00 0.00 C ATOM 177 O ASP A 14 1.265 4.546 0.729 1.00 0.00 O ATOM 178 CB ASP A 14 2.598 4.524 -1.848 1.00 0.00 C ATOM 179 CG ASP A 14 3.073 5.450 -2.945 1.00 0.00 C ATOM 180 OD1 ASP A 14 3.869 5.031 -3.803 1.00 0.00 O ATOM 181 OD2 ASP A 14 2.622 6.621 -2.995 1.00 0.00 O ATOM 0 H ASP A 14 4.822 3.489 -1.146 1.00 0.00 H new ATOM 0 HA ASP A 14 3.398 5.814 -0.336 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.759 3.493 -2.164 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.523 4.654 -1.719 1.00 0.00 H new ATOM 186 N LEU A 15 2.942 3.259 1.408 1.00 0.00 N ATOM 187 CA LEU A 15 2.172 2.738 2.526 1.00 0.00 C ATOM 188 C LEU A 15 2.116 3.764 3.618 1.00 0.00 C ATOM 189 O LEU A 15 3.104 4.004 4.329 1.00 0.00 O ATOM 190 CB LEU A 15 2.710 1.412 3.079 1.00 0.00 C ATOM 191 CG LEU A 15 2.670 0.210 2.143 1.00 0.00 C ATOM 192 CD1 LEU A 15 3.128 -1.036 2.868 1.00 0.00 C ATOM 193 CD2 LEU A 15 1.282 0.017 1.575 1.00 0.00 C ATOM 0 H LEU A 15 3.877 2.865 1.305 1.00 0.00 H new ATOM 0 HA LEU A 15 1.172 2.527 2.147 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.744 1.567 3.388 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.143 1.163 3.976 1.00 0.00 H new ATOM 0 HG LEU A 15 3.351 0.398 1.313 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.094 -1.886 2.187 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.149 -0.896 3.223 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.471 -1.225 3.717 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.278 -0.847 0.910 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.576 -0.148 2.389 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.991 0.906 1.016 1.00 0.00 H new ATOM 205 N CYS A 16 0.998 4.391 3.728 1.00 0.00 N ATOM 206 CA CYS A 16 0.813 5.400 4.706 1.00 0.00 C ATOM 207 C CYS A 16 -0.170 4.881 5.724 1.00 0.00 C ATOM 208 O CYS A 16 0.253 4.137 6.623 1.00 0.00 O ATOM 209 CB CYS A 16 0.326 6.696 4.041 1.00 0.00 C ATOM 210 SG CYS A 16 1.425 7.286 2.687 1.00 0.00 S ATOM 211 OXT CYS A 16 -1.383 5.152 5.610 1.00 0.00 O ATOM 0 H CYS A 16 0.184 4.217 3.139 1.00 0.00 H new ATOM 0 HA CYS A 16 1.751 5.638 5.207 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.675 6.536 3.641 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.246 7.476 4.799 1.00 0.00 H new TER 216 CYS A 16