USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 86 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 ILE N :NH3+ 161:sc= -0.646 (180deg=-1.36) USER MOD Single : A 4 ASN : amide:sc= -0.908 K(o=-0.91,f=-3.4!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.567 6.081 -2.981 1.00 0.00 N ATOM 2 CA ILE A 1 1.203 5.340 -1.789 1.00 0.00 C ATOM 3 C ILE A 1 0.153 4.293 -2.135 1.00 0.00 C ATOM 4 O ILE A 1 -0.301 4.220 -3.275 1.00 0.00 O ATOM 5 CB ILE A 1 0.679 6.304 -0.731 1.00 0.00 C ATOM 6 CG1 ILE A 1 -0.175 7.378 -1.398 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.854 6.962 -0.013 1.00 0.00 C ATOM 8 CD1 ILE A 1 -1.408 6.733 -2.025 1.00 0.00 C ATOM 0 H1 ILE A 1 2.019 6.977 -2.708 1.00 0.00 H new ATOM 0 H2 ILE A 1 2.231 5.518 -3.551 1.00 0.00 H new ATOM 0 H3 ILE A 1 0.713 6.280 -3.540 1.00 0.00 H new ATOM 0 HA ILE A 1 2.080 4.829 -1.391 1.00 0.00 H new ATOM 0 HB ILE A 1 0.074 5.755 -0.009 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -0.476 8.126 -0.664 1.00 0.00 H new ATOM 0 HG13 ILE A 1 0.405 7.896 -2.161 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.478 7.651 0.743 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.464 6.195 0.465 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.460 7.510 -0.734 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -2.018 7.501 -2.501 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.097 6.002 -2.771 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -1.992 6.235 -1.251 1.00 0.00 H new ATOM 22 N CYS A 2 -0.206 3.505 -1.131 1.00 0.00 N ATOM 23 CA CYS A 2 -1.200 2.462 -1.319 1.00 0.00 C ATOM 24 C CYS A 2 -1.751 2.072 0.054 1.00 0.00 C ATOM 25 O CYS A 2 -1.044 1.472 0.863 1.00 0.00 O ATOM 26 CB CYS A 2 -0.622 1.257 -2.065 1.00 0.00 C ATOM 27 SG CYS A 2 -1.870 0.106 -2.746 1.00 0.00 S ATOM 0 H CYS A 2 0.173 3.568 -0.186 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.011 2.837 -1.943 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.002 1.619 -2.882 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.029 0.705 -1.387 1.00 0.00 H new ATOM 32 N CYS A 3 -3.008 2.427 0.274 1.00 0.00 N ATOM 33 CA CYS A 3 -3.663 2.121 1.535 1.00 0.00 C ATOM 34 C CYS A 3 -4.434 0.811 1.370 1.00 0.00 C ATOM 35 O CYS A 3 -5.664 0.800 1.417 1.00 0.00 O ATOM 36 CB CYS A 3 -4.571 3.265 1.993 1.00 0.00 C ATOM 37 SG CYS A 3 -5.063 3.196 3.753 1.00 0.00 S ATOM 0 H CYS A 3 -3.591 2.924 -0.400 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.914 2.004 2.318 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.061 4.211 1.810 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.471 3.264 1.378 1.00 0.00 H new ATOM 42 N ASN A 4 -3.681 -0.262 1.182 1.00 0.00 N ATOM 43 CA ASN A 4 -4.279 -1.576 1.011 1.00 0.00 C ATOM 44 C ASN A 4 -3.275 -2.648 1.440 1.00 0.00 C ATOM 45 O ASN A 4 -2.066 -2.447 1.341 1.00 0.00 O ATOM 46 CB ASN A 4 -4.644 -1.828 -0.453 1.00 0.00 C ATOM 47 CG ASN A 4 -6.130 -2.163 -0.598 1.00 0.00 C ATOM 48 OD1 ASN A 4 -6.925 -1.977 0.308 1.00 0.00 O ATOM 49 ND2 ASN A 4 -6.458 -2.665 -1.785 1.00 0.00 N ATOM 0 H ASN A 4 -2.662 -0.249 1.144 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.182 -1.618 1.620 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.407 -0.946 -1.048 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.043 -2.648 -0.845 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -7.426 -2.920 -1.981 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -5.742 -2.795 -2.499 1.00 0.00 H new ATOM 56 N PRO A 5 -3.828 -3.795 1.918 1.00 0.00 N ATOM 57 CA PRO A 5 -2.995 -4.899 2.362 1.00 0.00 C ATOM 58 C PRO A 5 -2.394 -5.646 1.170 1.00 0.00 C ATOM 59 O PRO A 5 -1.290 -6.180 1.260 1.00 0.00 O ATOM 60 CB PRO A 5 -3.912 -5.768 3.208 1.00 0.00 C ATOM 61 CG PRO A 5 -5.329 -5.373 2.827 1.00 0.00 C ATOM 62 CD PRO A 5 -5.256 -4.069 2.050 1.00 0.00 C ATOM 0 HA PRO A 5 -2.134 -4.569 2.943 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.736 -6.826 3.014 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.734 -5.605 4.271 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.793 -6.152 2.222 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.944 -5.252 3.718 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.733 -4.162 1.074 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.766 -3.264 2.579 1.00 0.00 H new ATOM 70 N ALA A 6 -3.148 -5.661 0.080 1.00 0.00 N ATOM 71 CA ALA A 6 -2.704 -6.334 -1.128 1.00 0.00 C ATOM 72 C ALA A 6 -1.510 -5.580 -1.717 1.00 0.00 C ATOM 73 O ALA A 6 -0.863 -6.063 -2.644 1.00 0.00 O ATOM 74 CB ALA A 6 -3.871 -6.439 -2.112 1.00 0.00 C ATOM 0 H ALA A 6 -4.064 -5.217 0.009 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.375 -7.349 -0.904 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.538 -6.944 -3.019 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.681 -7.008 -1.656 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.226 -5.440 -2.363 1.00 0.00 H new ATOM 80 N CYS A 7 -1.255 -4.408 -1.154 1.00 0.00 N ATOM 81 CA CYS A 7 -0.150 -3.583 -1.612 1.00 0.00 C ATOM 82 C CYS A 7 1.155 -4.211 -1.118 1.00 0.00 C ATOM 83 O CYS A 7 2.192 -4.087 -1.768 1.00 0.00 O ATOM 84 CB CYS A 7 -0.298 -2.132 -1.147 1.00 0.00 C ATOM 85 SG CYS A 7 -1.904 -1.355 -1.554 1.00 0.00 S ATOM 0 H CYS A 7 -1.794 -4.010 -0.385 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.145 -3.548 -2.701 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.156 -2.095 -0.067 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.500 -1.539 -1.594 1.00 0.00 H new ATOM 90 N GLY A 8 1.061 -4.871 0.026 1.00 0.00 N ATOM 91 CA GLY A 8 2.222 -5.517 0.615 1.00 0.00 C ATOM 92 C GLY A 8 3.411 -4.557 0.679 1.00 0.00 C ATOM 93 O GLY A 8 3.441 -3.656 1.516 1.00 0.00 O ATOM 0 H GLY A 8 0.199 -4.973 0.561 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.978 -5.866 1.618 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.491 -6.395 0.028 1.00 0.00 H new ATOM 97 N PRO A 9 4.387 -4.789 -0.238 1.00 0.00 N ATOM 98 CA PRO A 9 5.576 -3.955 -0.294 1.00 0.00 C ATOM 99 C PRO A 9 5.263 -2.595 -0.919 1.00 0.00 C ATOM 100 O PRO A 9 6.162 -1.785 -1.136 1.00 0.00 O ATOM 101 CB PRO A 9 6.584 -4.760 -1.096 1.00 0.00 C ATOM 102 CG PRO A 9 5.778 -5.803 -1.853 1.00 0.00 C ATOM 103 CD PRO A 9 4.386 -5.847 -1.245 1.00 0.00 C ATOM 0 HA PRO A 9 5.971 -3.719 0.694 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.137 -4.120 -1.783 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.316 -5.232 -0.441 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.724 -5.550 -2.912 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.256 -6.780 -1.783 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.619 -5.674 -2.000 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.180 -6.819 -0.797 1.00 0.00 H new ATOM 111 N LYS A 10 3.983 -2.385 -1.192 1.00 0.00 N ATOM 112 CA LYS A 10 3.539 -1.137 -1.788 1.00 0.00 C ATOM 113 C LYS A 10 2.633 -0.398 -0.801 1.00 0.00 C ATOM 114 O LYS A 10 2.197 0.720 -1.070 1.00 0.00 O ATOM 115 CB LYS A 10 2.887 -1.394 -3.147 1.00 0.00 C ATOM 116 CG LYS A 10 2.696 -0.088 -3.920 1.00 0.00 C ATOM 117 CD LYS A 10 1.411 -0.125 -4.753 1.00 0.00 C ATOM 118 CE LYS A 10 1.489 0.852 -5.926 1.00 0.00 C ATOM 119 NZ LYS A 10 1.874 0.142 -7.167 1.00 0.00 N ATOM 0 H LYS A 10 3.239 -3.059 -1.011 1.00 0.00 H new ATOM 0 HA LYS A 10 4.391 -0.487 -1.987 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.507 -2.077 -3.728 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.922 -1.881 -3.005 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.657 0.749 -3.223 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.552 0.080 -4.573 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.245 -1.135 -5.127 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.558 0.126 -4.123 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.525 1.341 -6.064 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.215 1.635 -5.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.922 0.820 -7.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.804 -0.305 -7.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.166 -0.589 -7.383 1.00 0.00 H new ATOM 133 N TYR A 11 2.376 -1.054 0.320 1.00 0.00 N ATOM 134 CA TYR A 11 1.530 -0.474 1.350 1.00 0.00 C ATOM 135 C TYR A 11 2.163 0.791 1.932 1.00 0.00 C ATOM 136 O TYR A 11 3.225 0.731 2.550 1.00 0.00 O ATOM 137 CB TYR A 11 1.422 -1.529 2.452 1.00 0.00 C ATOM 138 CG TYR A 11 0.547 -1.107 3.634 1.00 0.00 C ATOM 139 CD1 TYR A 11 0.953 -0.079 4.460 1.00 0.00 C ATOM 140 CD2 TYR A 11 -0.648 -1.755 3.874 1.00 0.00 C ATOM 141 CE1 TYR A 11 0.129 0.318 5.573 1.00 0.00 C ATOM 142 CE2 TYR A 11 -1.471 -1.358 4.987 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.042 -0.341 5.782 1.00 0.00 C ATOM 144 OH TYR A 11 -1.820 0.034 6.832 1.00 0.00 O ATOM 0 H TYR A 11 2.738 -1.982 0.539 1.00 0.00 H new ATOM 0 HA TYR A 11 0.559 -0.199 0.938 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.019 -2.447 2.024 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.422 -1.761 2.818 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.888 0.428 4.272 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.966 -2.559 3.227 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.435 1.121 6.227 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.408 -1.857 5.186 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.626 -0.523 6.858 1.00 0.00 H new ATOM 154 N SER A 12 1.485 1.909 1.713 1.00 0.00 N ATOM 155 CA SER A 12 1.968 3.186 2.208 1.00 0.00 C ATOM 156 C SER A 12 0.790 4.050 2.664 1.00 0.00 C ATOM 157 O SER A 12 0.409 4.998 1.980 1.00 0.00 O ATOM 158 CB SER A 12 2.781 3.920 1.139 1.00 0.00 C ATOM 159 OG SER A 12 4.099 4.223 1.586 1.00 0.00 O ATOM 0 H SER A 12 0.605 1.956 1.199 1.00 0.00 H new ATOM 0 HA SER A 12 2.623 2.997 3.058 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.835 3.306 0.240 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.270 4.843 0.865 1.00 0.00 H new ATOM 0 HG SER A 12 4.586 4.689 0.875 1.00 0.00 H new ATOM 165 N CYS A 13 0.247 3.691 3.819 1.00 0.00 N ATOM 166 CA CYS A 13 -0.879 4.421 4.375 1.00 0.00 C ATOM 167 C CYS A 13 -0.794 4.347 5.900 1.00 0.00 C ATOM 168 O CYS A 13 -1.674 3.782 6.549 1.00 0.00 O ATOM 169 CB CYS A 13 -2.214 3.887 3.852 1.00 0.00 C ATOM 170 SG CYS A 13 -3.695 4.596 4.659 1.00 0.00 S ATOM 0 H CYS A 13 0.566 2.904 4.384 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.831 5.463 4.059 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.273 4.082 2.781 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.231 2.805 3.980 1.00 0.00 H new HETATM 175 N NH2 A 14 0.273 4.928 6.430 1.00 0.00 N TER 178 NH2 A 14