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+ 158:sc= -0.16 (180deg=-0.803) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot -97:sc= 0.16 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.111 6.243 -2.966 1.00 0.00 N ATOM 2 CA ILE A 1 0.734 5.564 -1.742 1.00 0.00 C ATOM 3 C ILE A 1 -0.560 4.791 -1.959 1.00 0.00 C ATOM 4 O ILE A 1 -1.401 5.197 -2.758 1.00 0.00 O ATOM 5 CB ILE A 1 0.571 6.589 -0.623 1.00 0.00 C ATOM 6 CG1 ILE A 1 -0.154 7.819 -1.161 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.946 6.996 -0.102 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.740 8.614 0.004 1.00 0.00 C ATOM 0 H1 ILE A 1 1.744 7.037 -2.742 1.00 0.00 H new ATOM 0 H2 ILE A 1 1.602 5.577 -3.596 1.00 0.00 H new ATOM 0 H3 ILE A 1 0.258 6.603 -3.440 1.00 0.00 H new ATOM 0 HA ILE A 1 1.513 4.857 -1.458 1.00 0.00 H new ATOM 0 HB ILE A 1 -0.010 6.151 0.189 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.537 8.442 -1.729 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -0.947 7.517 -1.845 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.830 7.728 0.697 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.464 6.118 0.283 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.528 7.434 -0.913 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.258 9.493 -0.379 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.444 7.989 0.554 1.00 0.00 H new ATOM 0 HD13 ILE A 1 0.063 8.928 0.670 1.00 0.00 H new ATOM 22 N CYS A 2 -0.681 3.687 -1.236 1.00 0.00 N ATOM 23 CA CYS A 2 -1.865 2.851 -1.342 1.00 0.00 C ATOM 24 C CYS A 2 -2.138 2.228 0.029 1.00 0.00 C ATOM 25 O CYS A 2 -1.275 1.556 0.591 1.00 0.00 O ATOM 26 CB CYS A 2 -1.710 1.787 -2.432 1.00 0.00 C ATOM 27 SG CYS A 2 -0.335 0.609 -2.164 1.00 0.00 S ATOM 0 H CYS A 2 0.020 3.352 -0.575 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.718 3.460 -1.639 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.641 1.226 -2.507 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.561 2.287 -3.389 1.00 0.00 H new ATOM 32 N CYS A 3 -3.341 2.473 0.526 1.00 0.00 N ATOM 33 CA CYS A 3 -3.737 1.946 1.820 1.00 0.00 C ATOM 34 C CYS A 3 -4.439 0.604 1.597 1.00 0.00 C ATOM 35 O CYS A 3 -5.619 0.458 1.907 1.00 0.00 O ATOM 36 CB CYS A 3 -4.622 2.932 2.586 1.00 0.00 C ATOM 37 SG CYS A 3 -4.745 2.615 4.383 1.00 0.00 S ATOM 0 H CYS A 3 -4.055 3.030 0.056 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.853 1.795 2.440 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.235 3.940 2.435 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.624 2.908 2.158 1.00 0.00 H new ATOM 42 N ASN A 4 -3.681 -0.341 1.061 1.00 0.00 N ATOM 43 CA ASN A 4 -4.214 -1.666 0.792 1.00 0.00 C ATOM 44 C ASN A 4 -3.182 -2.719 1.199 1.00 0.00 C ATOM 45 O ASN A 4 -1.979 -2.495 1.072 1.00 0.00 O ATOM 46 CB ASN A 4 -4.514 -1.848 -0.696 1.00 0.00 C ATOM 47 CG ASN A 4 -5.983 -1.543 -1.002 1.00 0.00 C ATOM 48 OD1 ASN A 4 -6.394 -0.400 -1.119 1.00 0.00 O ATOM 49 ND2 ASN A 4 -6.745 -2.625 -1.124 1.00 0.00 N ATOM 0 H ASN A 4 -2.702 -0.216 0.806 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.136 -1.780 1.362 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -3.873 -1.190 -1.283 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.281 -2.870 -0.995 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -7.740 -2.528 -1.328 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -6.335 -3.552 -1.014 1.00 0.00 H new ATOM 56 N PRO A 5 -3.703 -3.874 1.694 1.00 0.00 N ATOM 57 CA PRO A 5 -2.839 -4.962 2.120 1.00 0.00 C ATOM 58 C PRO A 5 -2.254 -5.701 0.914 1.00 0.00 C ATOM 59 O PRO A 5 -1.174 -6.284 1.005 1.00 0.00 O ATOM 60 CB PRO A 5 -3.721 -5.846 2.988 1.00 0.00 C ATOM 61 CG PRO A 5 -5.154 -5.477 2.640 1.00 0.00 C ATOM 62 CD PRO A 5 -5.123 -4.174 1.859 1.00 0.00 C ATOM 0 HA PRO A 5 -1.970 -4.616 2.680 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.531 -6.901 2.791 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.521 -5.678 4.046 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.618 -6.266 2.048 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.750 -5.365 3.546 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.620 -4.278 0.895 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.636 -3.377 2.398 1.00 0.00 H new ATOM 70 N ALA A 6 -2.992 -5.653 -0.184 1.00 0.00 N ATOM 71 CA ALA A 6 -2.559 -6.311 -1.406 1.00 0.00 C ATOM 72 C ALA A 6 -1.273 -5.651 -1.907 1.00 0.00 C ATOM 73 O ALA A 6 -0.484 -6.277 -2.614 1.00 0.00 O ATOM 74 CB ALA A 6 -3.684 -6.258 -2.441 1.00 0.00 C ATOM 0 H ALA A 6 -3.887 -5.169 -0.254 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.339 -7.362 -1.219 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.359 -6.751 -3.357 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.564 -6.766 -2.048 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.931 -5.219 -2.657 1.00 0.00 H new ATOM 80 N CYS A 7 -1.102 -4.395 -1.523 1.00 0.00 N ATOM 81 CA CYS A 7 0.074 -3.642 -1.925 1.00 0.00 C ATOM 82 C CYS A 7 1.298 -4.271 -1.256 1.00 0.00 C ATOM 83 O CYS A 7 2.406 -4.194 -1.784 1.00 0.00 O ATOM 84 CB CYS A 7 -0.062 -2.157 -1.586 1.00 0.00 C ATOM 85 SG CYS A 7 -1.476 -1.313 -2.384 1.00 0.00 S ATOM 0 H CYS A 7 -1.759 -3.879 -0.937 1.00 0.00 H new ATOM 0 HA CYS A 7 0.188 -3.690 -3.008 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.158 -2.053 -0.505 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.857 -1.647 -1.875 1.00 0.00 H new ATOM 90 N GLY A 8 1.056 -4.879 -0.104 1.00 0.00 N ATOM 91 CA GLY A 8 2.125 -5.520 0.643 1.00 0.00 C ATOM 92 C GLY A 8 3.335 -4.593 0.774 1.00 0.00 C ATOM 93 O GLY A 8 3.318 -3.654 1.567 1.00 0.00 O ATOM 0 H GLY A 8 0.135 -4.941 0.330 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.766 -5.797 1.634 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.421 -6.442 0.142 1.00 0.00 H new ATOM 97 N PRO A 9 4.383 -4.898 -0.037 1.00 0.00 N ATOM 98 CA PRO A 9 5.599 -4.103 -0.019 1.00 0.00 C ATOM 99 C PRO A 9 5.391 -2.767 -0.733 1.00 0.00 C ATOM 100 O PRO A 9 6.336 -1.999 -0.909 1.00 0.00 O ATOM 101 CB PRO A 9 6.650 -4.976 -0.686 1.00 0.00 C ATOM 102 CG PRO A 9 5.881 -6.030 -1.465 1.00 0.00 C ATOM 103 CD PRO A 9 4.438 -6.004 -0.989 1.00 0.00 C ATOM 0 HA PRO A 9 5.909 -3.831 0.990 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.285 -4.387 -1.348 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.303 -5.437 0.055 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.933 -5.827 -2.535 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.317 -7.016 -1.306 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.750 -5.847 -1.819 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.159 -6.947 -0.518 1.00 0.00 H new ATOM 111 N LYS A 10 4.147 -2.528 -1.125 1.00 0.00 N ATOM 112 CA LYS A 10 3.803 -1.298 -1.816 1.00 0.00 C ATOM 113 C LYS A 10 2.836 -0.487 -0.952 1.00 0.00 C ATOM 114 O LYS A 10 2.454 0.624 -1.318 1.00 0.00 O ATOM 115 CB LYS A 10 3.270 -1.601 -3.217 1.00 0.00 C ATOM 116 CG LYS A 10 3.099 -0.315 -4.030 1.00 0.00 C ATOM 117 CD LYS A 10 1.731 -0.276 -4.713 1.00 0.00 C ATOM 118 CE LYS A 10 1.861 -0.531 -6.215 1.00 0.00 C ATOM 119 NZ LYS A 10 1.335 -1.869 -6.562 1.00 0.00 N ATOM 0 H LYS A 10 3.365 -3.166 -0.977 1.00 0.00 H new ATOM 0 HA LYS A 10 4.691 -0.683 -1.965 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.956 -2.273 -3.733 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.313 -2.118 -3.142 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.208 0.550 -3.376 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.886 -0.248 -4.781 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.077 -1.026 -4.268 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.264 0.694 -4.544 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.317 0.235 -6.768 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.907 -0.457 -6.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.431 -2.025 -7.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.872 -2.597 -6.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.331 -1.927 -6.296 1.00 0.00 H new ATOM 133 N TYR A 11 2.467 -1.073 0.177 1.00 0.00 N ATOM 134 CA TYR A 11 1.552 -0.419 1.097 1.00 0.00 C ATOM 135 C TYR A 11 2.184 0.837 1.700 1.00 0.00 C ATOM 136 O TYR A 11 3.259 0.770 2.294 1.00 0.00 O ATOM 137 CB TYR A 11 1.282 -1.427 2.214 1.00 0.00 C ATOM 138 CG TYR A 11 0.401 -0.886 3.342 1.00 0.00 C ATOM 139 CD1 TYR A 11 -0.911 -0.542 3.088 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.919 -0.743 4.613 1.00 0.00 C ATOM 141 CE1 TYR A 11 -1.740 -0.034 4.150 1.00 0.00 C ATOM 142 CE2 TYR A 11 0.090 -0.235 5.676 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.199 0.095 5.391 1.00 0.00 C ATOM 144 OH TYR A 11 -1.982 0.576 6.394 1.00 0.00 O ATOM 0 H TYR A 11 2.785 -1.995 0.476 1.00 0.00 H new ATOM 0 HA TYR A 11 0.642 -0.116 0.580 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.805 -2.309 1.786 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.234 -1.751 2.634 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.316 -0.654 2.093 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.946 -1.012 4.811 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.769 0.239 3.965 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.482 -0.119 6.676 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.825 1.538 6.499 1.00 0.00 H new ATOM 154 N SER A 12 1.491 1.952 1.528 1.00 0.00 N ATOM 155 CA SER A 12 1.972 3.221 2.048 1.00 0.00 C ATOM 156 C SER A 12 0.797 4.049 2.576 1.00 0.00 C ATOM 157 O SER A 12 0.340 4.978 1.912 1.00 0.00 O ATOM 158 CB SER A 12 2.733 4.003 0.977 1.00 0.00 C ATOM 159 OG SER A 12 4.090 4.233 1.346 1.00 0.00 O ATOM 0 H SER A 12 0.599 2.004 1.035 1.00 0.00 H new ATOM 0 HA SER A 12 2.661 3.016 2.867 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.701 3.454 0.036 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.237 4.958 0.805 1.00 0.00 H new ATOM 0 HG SER A 12 4.542 4.734 0.635 1.00 0.00 H new ATOM 165 N CYS A 13 0.344 3.682 3.765 1.00 0.00 N ATOM 166 CA CYS A 13 -0.768 4.378 4.390 1.00 0.00 C ATOM 167 C CYS A 13 -0.583 4.316 5.907 1.00 0.00 C ATOM 168 O CYS A 13 -1.365 3.670 6.605 1.00 0.00 O ATOM 169 CB CYS A 13 -2.115 3.800 3.954 1.00 0.00 C ATOM 170 SG CYS A 13 -3.540 4.315 4.980 1.00 0.00 S ATOM 0 H CYS A 13 0.727 2.911 4.313 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.774 5.420 4.069 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.304 4.094 2.922 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.049 2.712 3.968 1.00 0.00 H new HETATM 175 N NH2 A 14 0.455 4.993 6.374 1.00 0.00 N TER 178 NH2 A 14