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+ -177:sc= -0.583 (180deg=-0.61) USER MOD Single : A 4 ASN : amide:sc= -3.1 X(o=-3.1,f=-3.1!) USER MOD Single : A 10 HIS : no HD1:sc= -0.644 K(o=-0.64,f=-1.7) 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 GLU A 1 5.340 -3.881 1.423 1.00 0.00 N ATOM 2 CA GLU A 1 5.464 -4.505 2.771 1.00 0.00 C ATOM 3 C GLU A 1 4.249 -5.402 3.043 1.00 0.00 C ATOM 4 O GLU A 1 4.398 -6.536 3.456 1.00 0.00 O ATOM 5 CB GLU A 1 5.540 -3.409 3.858 1.00 0.00 C ATOM 6 CG GLU A 1 6.865 -2.616 3.715 1.00 0.00 C ATOM 7 CD GLU A 1 6.935 -1.484 4.764 1.00 0.00 C ATOM 8 OE1 GLU A 1 6.796 -1.803 5.934 1.00 0.00 O ATOM 9 OE2 GLU A 1 7.126 -0.354 4.340 1.00 0.00 O ATOM 0 H1 GLU A 1 6.189 -3.315 1.223 1.00 0.00 H new ATOM 0 H2 GLU A 1 5.243 -4.626 0.703 1.00 0.00 H new ATOM 0 H3 GLU A 1 4.501 -3.266 1.401 1.00 0.00 H new ATOM 0 HA GLU A 1 6.374 -5.104 2.797 1.00 0.00 H new ATOM 0 HB2 GLU A 1 4.690 -2.733 3.766 1.00 0.00 H new ATOM 0 HB3 GLU A 1 5.482 -3.861 4.848 1.00 0.00 H new ATOM 0 HG2 GLU A 1 7.713 -3.289 3.840 1.00 0.00 H new ATOM 0 HG3 GLU A 1 6.937 -2.195 2.712 1.00 0.00 H new ATOM 18 N CYS A 2 3.084 -4.856 2.800 1.00 0.00 N ATOM 19 CA CYS A 2 1.803 -5.603 3.017 1.00 0.00 C ATOM 20 C CYS A 2 0.601 -4.774 2.604 1.00 0.00 C ATOM 21 O CYS A 2 -0.070 -4.990 1.615 1.00 0.00 O ATOM 22 CB CYS A 2 1.585 -5.967 4.529 1.00 0.00 C ATOM 23 SG CYS A 2 -0.134 -6.087 5.127 1.00 0.00 S ATOM 0 H CYS A 2 2.963 -3.904 2.453 1.00 0.00 H new ATOM 0 HA CYS A 2 1.888 -6.505 2.411 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.075 -6.922 4.719 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.100 -5.219 5.133 1.00 0.00 H new ATOM 28 N CYS A 3 0.435 -3.827 3.474 1.00 0.00 N ATOM 29 CA CYS A 3 -0.633 -2.818 3.447 1.00 0.00 C ATOM 30 C CYS A 3 -0.019 -1.449 3.738 1.00 0.00 C ATOM 31 O CYS A 3 -0.568 -0.432 3.361 1.00 0.00 O ATOM 32 CB CYS A 3 -1.584 -3.382 4.492 1.00 0.00 C ATOM 33 SG CYS A 3 -0.756 -4.288 5.839 1.00 0.00 S ATOM 0 H CYS A 3 1.061 -3.712 4.271 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.161 -2.649 2.508 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.162 -2.564 4.921 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.292 -4.050 4.001 1.00 0.00 H new ATOM 38 N ASN A 4 1.110 -1.493 4.405 1.00 0.00 N ATOM 39 CA ASN A 4 1.870 -0.272 4.778 1.00 0.00 C ATOM 40 C ASN A 4 3.284 -0.320 4.148 1.00 0.00 C ATOM 41 O ASN A 4 4.272 -0.322 4.855 1.00 0.00 O ATOM 42 CB ASN A 4 1.916 -0.252 6.305 1.00 0.00 C ATOM 43 CG ASN A 4 2.415 1.105 6.820 1.00 0.00 C ATOM 44 OD1 ASN A 4 3.601 1.352 6.910 1.00 0.00 O ATOM 45 ND2 ASN A 4 1.545 2.011 7.169 1.00 0.00 N ATOM 0 H ASN A 4 1.546 -2.362 4.714 1.00 0.00 H new ATOM 0 HA ASN A 4 1.401 0.640 4.407 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.923 -0.455 6.705 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.572 -1.045 6.664 1.00 0.00 H new ATOM 0 HD21 ASN A 4 1.863 2.917 7.514 1.00 0.00 H new ATOM 0 HD22 ASN A 4 0.547 1.814 7.097 1.00 0.00 H new ATOM 52 N PRO A 5 3.355 -0.360 2.834 1.00 0.00 N ATOM 53 CA PRO A 5 4.602 -0.045 2.088 1.00 0.00 C ATOM 54 C PRO A 5 4.773 1.467 2.143 1.00 0.00 C ATOM 55 O PRO A 5 5.748 2.005 2.630 1.00 0.00 O ATOM 56 CB PRO A 5 4.382 -0.552 0.685 1.00 0.00 C ATOM 57 CG PRO A 5 2.862 -0.702 0.511 1.00 0.00 C ATOM 58 CD PRO A 5 2.240 -0.716 1.906 1.00 0.00 C ATOM 0 HA PRO A 5 5.503 -0.505 2.494 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.790 0.144 -0.048 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.886 -1.506 0.533 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.461 0.121 -0.080 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.626 -1.622 -0.023 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.422 0.001 1.980 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.827 -1.697 2.144 1.00 0.00 H new ATOM 66 N ALA A 6 3.746 2.065 1.610 1.00 0.00 N ATOM 67 CA ALA A 6 3.612 3.533 1.513 1.00 0.00 C ATOM 68 C ALA A 6 2.150 3.828 1.160 1.00 0.00 C ATOM 69 O ALA A 6 1.842 4.715 0.386 1.00 0.00 O ATOM 70 CB ALA A 6 4.570 4.055 0.418 1.00 0.00 C ATOM 0 H ALA A 6 2.952 1.558 1.217 1.00 0.00 H new ATOM 0 HA ALA A 6 3.873 4.029 2.448 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.477 5.138 0.340 1.00 0.00 H new ATOM 0 HB2 ALA A 6 5.596 3.796 0.679 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.313 3.599 -0.538 1.00 0.00 H new ATOM 76 N CYS A 7 1.289 3.046 1.766 1.00 0.00 N ATOM 77 CA CYS A 7 -0.172 3.175 1.551 1.00 0.00 C ATOM 78 C CYS A 7 -0.986 2.572 2.696 1.00 0.00 C ATOM 79 O CYS A 7 -2.130 2.192 2.543 1.00 0.00 O ATOM 80 CB CYS A 7 -0.508 2.498 0.198 1.00 0.00 C ATOM 81 SG CYS A 7 -2.247 2.272 -0.250 1.00 0.00 S ATOM 0 H CYS A 7 1.554 2.306 2.417 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.444 4.230 1.527 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.036 3.084 -0.591 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.035 1.516 0.193 1.00 0.00 H new ATOM 86 N GLY A 8 -0.337 2.516 3.824 1.00 0.00 N ATOM 87 CA GLY A 8 -0.967 1.965 5.068 1.00 0.00 C ATOM 88 C GLY A 8 -1.114 3.086 6.104 1.00 0.00 C ATOM 89 O GLY A 8 -1.364 2.830 7.266 1.00 0.00 O ATOM 0 H GLY A 8 0.625 2.834 3.944 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.943 1.539 4.836 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.355 1.159 5.473 1.00 0.00 H new ATOM 93 N ARG A 9 -0.954 4.298 5.636 1.00 0.00 N ATOM 94 CA ARG A 9 -1.063 5.503 6.511 1.00 0.00 C ATOM 95 C ARG A 9 -2.546 5.860 6.647 1.00 0.00 C ATOM 96 O ARG A 9 -3.051 6.055 7.735 1.00 0.00 O ATOM 97 CB ARG A 9 -0.300 6.693 5.872 1.00 0.00 C ATOM 98 CG ARG A 9 1.223 6.421 5.688 1.00 0.00 C ATOM 99 CD ARG A 9 1.498 5.380 4.572 1.00 0.00 C ATOM 100 NE ARG A 9 2.969 5.333 4.306 1.00 0.00 N ATOM 101 CZ ARG A 9 3.793 4.675 5.085 1.00 0.00 C ATOM 102 NH1 ARG A 9 3.352 4.037 6.135 1.00 0.00 N ATOM 103 NH2 ARG A 9 5.060 4.677 4.776 1.00 0.00 N ATOM 0 H ARG A 9 -0.747 4.506 4.659 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.629 5.295 7.489 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.741 6.919 4.901 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.431 7.577 6.496 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.731 7.354 5.446 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.643 6.064 6.628 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.138 4.397 4.876 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.959 5.650 3.664 1.00 0.00 H new ATOM 0 HE ARG A 9 3.342 5.827 3.495 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.356 4.047 6.357 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.003 3.529 6.733 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.383 5.181 3.950 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.728 4.175 5.361 1.00 0.00 H new ATOM 117 N HIS A 10 -3.181 5.930 5.504 1.00 0.00 N ATOM 118 CA HIS A 10 -4.635 6.267 5.418 1.00 0.00 C ATOM 119 C HIS A 10 -5.252 5.511 4.245 1.00 0.00 C ATOM 120 O HIS A 10 -6.310 4.923 4.364 1.00 0.00 O ATOM 121 CB HIS A 10 -4.808 7.756 5.182 1.00 0.00 C ATOM 122 CG HIS A 10 -4.301 8.539 6.396 1.00 0.00 C ATOM 123 ND1 HIS A 10 -3.065 8.858 6.604 1.00 0.00 N ATOM 124 CD2 HIS A 10 -4.976 9.059 7.486 1.00 0.00 C ATOM 125 CE1 HIS A 10 -2.966 9.513 7.716 1.00 0.00 C ATOM 126 NE2 HIS A 10 -4.130 9.661 8.298 1.00 0.00 N ATOM 0 H HIS A 10 -2.738 5.762 4.601 1.00 0.00 H new ATOM 0 HA HIS A 10 -5.124 5.987 6.351 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -4.260 8.058 4.289 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -5.859 7.985 5.004 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -6.041 8.983 7.648 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.037 9.891 8.115 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.335 10.134 9.178 1.00 0.00 H new ATOM 134 N TYR A 11 -4.541 5.572 3.146 1.00 0.00 N ATOM 135 CA TYR A 11 -4.939 4.907 1.871 1.00 0.00 C ATOM 136 C TYR A 11 -5.430 3.478 2.124 1.00 0.00 C ATOM 137 O TYR A 11 -6.341 2.984 1.487 1.00 0.00 O ATOM 138 CB TYR A 11 -3.725 4.884 0.964 1.00 0.00 C ATOM 139 CG TYR A 11 -3.257 6.315 0.658 1.00 0.00 C ATOM 140 CD1 TYR A 11 -3.840 7.049 -0.357 1.00 0.00 C ATOM 141 CD2 TYR A 11 -2.241 6.889 1.401 1.00 0.00 C ATOM 142 CE1 TYR A 11 -3.415 8.333 -0.625 1.00 0.00 C ATOM 143 CE2 TYR A 11 -1.817 8.173 1.132 1.00 0.00 C ATOM 144 CZ TYR A 11 -2.401 8.903 0.118 1.00 0.00 C ATOM 145 OH TYR A 11 -1.976 10.189 -0.151 1.00 0.00 O ATOM 0 H TYR A 11 -3.659 6.081 3.082 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.758 5.458 1.409 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.919 4.325 1.439 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -3.967 4.367 0.035 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -4.635 6.614 -0.945 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.776 6.327 2.198 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.878 8.896 -1.421 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.023 8.610 1.719 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.256 10.432 0.468 1.00 0.00 H new ATOM 155 N SER A 12 -4.762 2.895 3.081 1.00 0.00 N ATOM 156 CA SER A 12 -5.026 1.497 3.542 1.00 0.00 C ATOM 157 C SER A 12 -5.108 0.492 2.372 1.00 0.00 C ATOM 158 O SER A 12 -6.179 0.127 1.926 1.00 0.00 O ATOM 159 CB SER A 12 -6.345 1.511 4.357 1.00 0.00 C ATOM 160 OG SER A 12 -6.492 0.178 4.826 1.00 0.00 O ATOM 0 H SER A 12 -4.005 3.354 3.588 1.00 0.00 H new ATOM 0 HA SER A 12 -4.193 1.161 4.160 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.292 2.219 5.184 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.191 1.808 3.737 1.00 0.00 H new ATOM 0 HG SER A 12 -7.312 0.107 5.357 1.00 0.00 H new ATOM 166 N CYS A 13 -3.954 0.080 1.914 1.00 0.00 N ATOM 167 CA CYS A 13 -3.869 -0.898 0.784 1.00 0.00 C ATOM 168 C CYS A 13 -4.075 -2.329 1.291 1.00 0.00 C ATOM 169 O CYS A 13 -4.514 -3.207 0.576 1.00 0.00 O ATOM 170 CB CYS A 13 -2.491 -0.770 0.118 1.00 0.00 C ATOM 171 SG CYS A 13 -2.289 0.479 -1.178 1.00 0.00 S ATOM 0 H CYS A 13 -3.052 0.384 2.280 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.653 -0.679 0.059 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.760 -0.562 0.899 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.235 -1.740 -0.309 1.00 0.00 H new HETATM 176 N NH2 A 14 -3.767 -2.605 2.526 1.00 0.00 N TER 179 NH2 A 14