USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 81 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 GLU N :NH3+ -167:sc= -0.0314 (180deg=-0.269) USER MOD Single : A 4 ASN : amide:sc= -0.931 K(o=-0.93,f=-7.5!) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.022) USER MOD Single : A 11 TYR OH : rot 180:sc= -0.0374 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.307 3.591 1.105 1.00 0.00 N ATOM 2 CA GLU A 1 -6.227 2.566 1.133 1.00 0.00 C ATOM 3 C GLU A 1 -6.115 1.992 2.549 1.00 0.00 C ATOM 4 O GLU A 1 -6.635 0.932 2.839 1.00 0.00 O ATOM 5 CB GLU A 1 -4.869 3.200 0.733 1.00 0.00 C ATOM 6 CG GLU A 1 -4.919 3.754 -0.677 1.00 0.00 C ATOM 7 CD GLU A 1 -5.220 2.626 -1.685 1.00 0.00 C ATOM 8 OE1 GLU A 1 -4.340 1.799 -1.863 1.00 0.00 O ATOM 9 OE2 GLU A 1 -6.317 2.655 -2.220 1.00 0.00 O ATOM 0 H1 GLU A 1 -7.539 3.824 0.118 1.00 0.00 H new ATOM 0 H2 GLU A 1 -8.153 3.217 1.580 1.00 0.00 H new ATOM 0 H3 GLU A 1 -6.984 4.449 1.597 1.00 0.00 H new ATOM 0 HA GLU A 1 -6.472 1.775 0.424 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -4.617 3.998 1.432 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -4.080 2.452 0.805 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -5.686 4.526 -0.745 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -3.968 4.227 -0.923 1.00 0.00 H new ATOM 18 N CYS A 2 -5.427 2.734 3.378 1.00 0.00 N ATOM 19 CA CYS A 2 -5.190 2.372 4.800 1.00 0.00 C ATOM 20 C CYS A 2 -4.638 0.946 4.967 1.00 0.00 C ATOM 21 O CYS A 2 -5.379 0.046 5.318 1.00 0.00 O ATOM 22 CB CYS A 2 -6.525 2.517 5.571 1.00 0.00 C ATOM 23 SG CYS A 2 -7.387 4.098 5.414 1.00 0.00 S ATOM 0 H CYS A 2 -5.001 3.620 3.107 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.433 3.046 5.200 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.198 1.728 5.236 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.328 2.341 6.628 1.00 0.00 H new ATOM 28 N CYS A 3 -3.357 0.785 4.717 1.00 0.00 N ATOM 29 CA CYS A 3 -2.695 -0.558 4.839 1.00 0.00 C ATOM 30 C CYS A 3 -3.612 -1.658 4.279 1.00 0.00 C ATOM 31 O CYS A 3 -4.124 -2.486 5.008 1.00 0.00 O ATOM 32 CB CYS A 3 -2.371 -0.786 6.332 1.00 0.00 C ATOM 33 SG CYS A 3 -0.850 -0.039 6.971 1.00 0.00 S ATOM 0 H CYS A 3 -2.733 1.539 4.429 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.773 -0.593 4.258 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.207 -0.408 6.921 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.319 -1.861 6.506 1.00 0.00 H new ATOM 38 N ASN A 4 -3.786 -1.612 2.981 1.00 0.00 N ATOM 39 CA ASN A 4 -4.654 -2.601 2.288 1.00 0.00 C ATOM 40 C ASN A 4 -3.898 -3.636 1.426 1.00 0.00 C ATOM 41 O ASN A 4 -3.155 -3.255 0.544 1.00 0.00 O ATOM 42 CB ASN A 4 -5.632 -1.851 1.403 1.00 0.00 C ATOM 43 CG ASN A 4 -4.917 -0.808 0.529 1.00 0.00 C ATOM 44 OD1 ASN A 4 -4.393 0.173 1.011 1.00 0.00 O ATOM 45 ND2 ASN A 4 -4.872 -0.984 -0.762 1.00 0.00 N ATOM 0 H ASN A 4 -3.355 -0.920 2.368 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.152 -3.170 3.073 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.163 -2.558 0.766 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -6.380 -1.356 2.023 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -4.400 -0.300 -1.354 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -5.309 -1.805 -1.180 1.00 0.00 H new ATOM 52 N PRO A 5 -4.099 -4.908 1.680 1.00 0.00 N ATOM 53 CA PRO A 5 -4.968 -5.431 2.769 1.00 0.00 C ATOM 54 C PRO A 5 -4.251 -5.293 4.126 1.00 0.00 C ATOM 55 O PRO A 5 -4.887 -5.365 5.159 1.00 0.00 O ATOM 56 CB PRO A 5 -5.246 -6.874 2.396 1.00 0.00 C ATOM 57 CG PRO A 5 -4.133 -7.294 1.417 1.00 0.00 C ATOM 58 CD PRO A 5 -3.469 -6.006 0.889 1.00 0.00 C ATOM 0 HA PRO A 5 -5.902 -4.880 2.874 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -5.245 -7.511 3.281 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.228 -6.973 1.933 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.400 -7.925 1.918 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -4.546 -7.877 0.594 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -2.389 -6.029 1.033 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.646 -5.878 -0.179 1.00 0.00 H new ATOM 66 N ALA A 6 -2.952 -5.094 4.075 1.00 0.00 N ATOM 67 CA ALA A 6 -2.149 -4.946 5.331 1.00 0.00 C ATOM 68 C ALA A 6 -0.745 -4.353 5.095 1.00 0.00 C ATOM 69 O ALA A 6 0.248 -5.056 5.111 1.00 0.00 O ATOM 70 CB ALA A 6 -2.020 -6.319 5.972 1.00 0.00 C ATOM 0 H ALA A 6 -2.413 -5.028 3.212 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.672 -4.243 5.980 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.438 -6.239 6.890 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.012 -6.707 6.204 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.517 -6.997 5.282 1.00 0.00 H new ATOM 76 N CYS A 7 -0.722 -3.063 4.883 1.00 0.00 N ATOM 77 CA CYS A 7 0.549 -2.303 4.638 1.00 0.00 C ATOM 78 C CYS A 7 1.505 -3.023 3.656 1.00 0.00 C ATOM 79 O CYS A 7 2.710 -2.953 3.808 1.00 0.00 O ATOM 80 CB CYS A 7 1.253 -2.084 6.000 1.00 0.00 C ATOM 81 SG CYS A 7 0.255 -1.661 7.452 1.00 0.00 S ATOM 0 H CYS A 7 -1.560 -2.482 4.869 1.00 0.00 H new ATOM 0 HA CYS A 7 0.291 -1.353 4.171 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.804 -2.995 6.235 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.989 -1.291 5.865 1.00 0.00 H new ATOM 86 N GLY A 8 0.931 -3.691 2.680 1.00 0.00 N ATOM 87 CA GLY A 8 1.734 -4.438 1.650 1.00 0.00 C ATOM 88 C GLY A 8 2.821 -3.528 1.097 1.00 0.00 C ATOM 89 O GLY A 8 4.001 -3.774 1.258 1.00 0.00 O ATOM 0 H GLY A 8 -0.079 -3.752 2.550 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.181 -5.327 2.096 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.084 -4.778 0.844 1.00 0.00 H new ATOM 93 N ARG A 9 2.351 -2.493 0.459 1.00 0.00 N ATOM 94 CA ARG A 9 3.251 -1.478 -0.152 1.00 0.00 C ATOM 95 C ARG A 9 3.299 -0.287 0.824 1.00 0.00 C ATOM 96 O ARG A 9 3.632 0.823 0.452 1.00 0.00 O ATOM 97 CB ARG A 9 2.657 -1.081 -1.517 1.00 0.00 C ATOM 98 CG ARG A 9 2.334 -2.347 -2.361 1.00 0.00 C ATOM 99 CD ARG A 9 3.585 -3.240 -2.531 1.00 0.00 C ATOM 100 NE ARG A 9 3.282 -4.302 -3.542 1.00 0.00 N ATOM 101 CZ ARG A 9 3.320 -4.060 -4.829 1.00 0.00 C ATOM 102 NH1 ARG A 9 3.625 -2.869 -5.277 1.00 0.00 N ATOM 103 NH2 ARG A 9 3.045 -5.038 -5.646 1.00 0.00 N ATOM 0 H ARG A 9 1.356 -2.305 0.333 1.00 0.00 H new ATOM 0 HA ARG A 9 4.263 -1.846 -0.319 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.750 -0.495 -1.369 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.361 -0.448 -2.056 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.540 -2.917 -1.878 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.961 -2.049 -3.341 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.436 -2.641 -2.856 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.859 -3.692 -1.578 1.00 0.00 H new ATOM 0 HE ARG A 9 3.039 -5.239 -3.220 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.837 -2.116 -4.622 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.651 -2.693 -6.281 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.809 -5.959 -5.277 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.066 -4.882 -6.654 1.00 0.00 H new ATOM 117 N HIS A 10 2.954 -0.589 2.056 1.00 0.00 N ATOM 118 CA HIS A 10 2.920 0.401 3.177 1.00 0.00 C ATOM 119 C HIS A 10 2.074 1.603 2.765 1.00 0.00 C ATOM 120 O HIS A 10 2.529 2.724 2.640 1.00 0.00 O ATOM 121 CB HIS A 10 4.379 0.804 3.505 1.00 0.00 C ATOM 122 CG HIS A 10 5.148 -0.478 3.842 1.00 0.00 C ATOM 123 ND1 HIS A 10 4.965 -1.199 4.899 1.00 0.00 N ATOM 124 CD2 HIS A 10 6.148 -1.136 3.147 1.00 0.00 C ATOM 125 CE1 HIS A 10 5.769 -2.214 4.878 1.00 0.00 C ATOM 126 NE2 HIS A 10 6.523 -2.215 3.807 1.00 0.00 N ATOM 0 H HIS A 10 2.682 -1.530 2.339 1.00 0.00 H new ATOM 0 HA HIS A 10 2.465 -0.026 4.071 1.00 0.00 H new ATOM 0 HB2 HIS A 10 4.836 1.313 2.656 1.00 0.00 H new ATOM 0 HB3 HIS A 10 4.405 1.498 4.345 1.00 0.00 H new ATOM 0 HD2 HIS A 10 6.561 -0.813 2.203 1.00 0.00 H new ATOM 0 HE1 HIS A 10 5.813 -2.968 5.650 1.00 0.00 H new ATOM 0 HE2 HIS A 10 7.237 -2.894 3.544 1.00 0.00 H new ATOM 134 N TYR A 11 0.828 1.267 2.571 1.00 0.00 N ATOM 135 CA TYR A 11 -0.218 2.236 2.162 1.00 0.00 C ATOM 136 C TYR A 11 -0.378 3.393 3.158 1.00 0.00 C ATOM 137 O TYR A 11 0.107 3.336 4.271 1.00 0.00 O ATOM 138 CB TYR A 11 -1.537 1.474 2.026 1.00 0.00 C ATOM 139 CG TYR A 11 -1.381 0.325 1.014 1.00 0.00 C ATOM 140 CD1 TYR A 11 -0.934 -0.931 1.395 1.00 0.00 C ATOM 141 CD2 TYR A 11 -1.683 0.545 -0.311 1.00 0.00 C ATOM 142 CE1 TYR A 11 -0.799 -1.929 0.458 1.00 0.00 C ATOM 143 CE2 TYR A 11 -1.546 -0.455 -1.247 1.00 0.00 C ATOM 144 CZ TYR A 11 -1.101 -1.701 -0.866 1.00 0.00 C ATOM 145 OH TYR A 11 -0.962 -2.711 -1.795 1.00 0.00 O ATOM 0 H TYR A 11 0.482 0.314 2.686 1.00 0.00 H new ATOM 0 HA TYR A 11 0.078 2.687 1.215 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -1.838 1.077 2.995 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.326 2.152 1.700 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.691 -1.126 2.429 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -2.033 1.518 -0.621 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.451 -2.904 0.765 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.788 -0.262 -2.282 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.219 -2.379 -2.680 1.00 0.00 H new ATOM 155 N SER A 12 -1.067 4.409 2.702 1.00 0.00 N ATOM 156 CA SER A 12 -1.322 5.627 3.534 1.00 0.00 C ATOM 157 C SER A 12 -2.836 5.821 3.682 1.00 0.00 C ATOM 158 O SER A 12 -3.532 6.046 2.709 1.00 0.00 O ATOM 159 CB SER A 12 -0.682 6.840 2.834 1.00 0.00 C ATOM 160 OG SER A 12 -0.957 7.936 3.695 1.00 0.00 O ATOM 0 H SER A 12 -1.473 4.447 1.767 1.00 0.00 H new ATOM 0 HA SER A 12 -0.886 5.518 4.527 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.391 6.700 2.700 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.109 6.997 1.843 1.00 0.00 H new ATOM 0 HG SER A 12 -0.576 8.755 3.314 1.00 0.00 H new ATOM 166 N CYS A 13 -3.296 5.722 4.904 1.00 0.00 N ATOM 167 CA CYS A 13 -4.737 5.886 5.202 1.00 0.00 C ATOM 168 C CYS A 13 -5.167 7.357 5.176 1.00 0.00 C ATOM 169 O CYS A 13 -4.358 8.263 5.141 1.00 0.00 O ATOM 170 CB CYS A 13 -5.014 5.273 6.582 1.00 0.00 C ATOM 171 SG CYS A 13 -6.738 5.045 7.069 1.00 0.00 S ATOM 0 H CYS A 13 -2.714 5.530 5.720 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.317 5.377 4.432 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.523 4.301 6.622 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.534 5.903 7.331 1.00 0.00 H new HETATM 176 N NH2 A 14 -6.443 7.635 5.192 1.00 0.00 N TER 179 NH2 A 14