USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 79 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 GLU N :NH3+ -153:sc= -3.99! (180deg=-6.36!) USER MOD Single : A 4 ASN : amide:sc= -1.19 K(o=-1.2,f=-4.5!) USER MOD Single : A 10 HIS : no HE2:sc= -1.07 K(o=-1.1,f=-4.1) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 81:sc= 1.07 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 2.597 -3.785 4.817 1.00 0.00 N ATOM 2 CA GLU A 1 3.732 -4.748 4.738 1.00 0.00 C ATOM 3 C GLU A 1 4.636 -4.340 3.571 1.00 0.00 C ATOM 4 O GLU A 1 5.848 -4.403 3.662 1.00 0.00 O ATOM 5 CB GLU A 1 3.227 -6.192 4.486 1.00 0.00 C ATOM 6 CG GLU A 1 2.316 -6.690 5.638 1.00 0.00 C ATOM 7 CD GLU A 1 0.997 -5.893 5.686 1.00 0.00 C ATOM 8 OE1 GLU A 1 0.235 -6.047 4.745 1.00 0.00 O ATOM 9 OE2 GLU A 1 0.825 -5.176 6.659 1.00 0.00 O ATOM 0 H1 GLU A 1 2.250 -3.738 5.796 1.00 0.00 H new ATOM 0 H2 GLU A 1 2.920 -2.843 4.518 1.00 0.00 H new ATOM 0 H3 GLU A 1 1.829 -4.102 4.192 1.00 0.00 H new ATOM 0 HA GLU A 1 4.272 -4.727 5.685 1.00 0.00 H new ATOM 0 HB2 GLU A 1 2.676 -6.226 3.546 1.00 0.00 H new ATOM 0 HB3 GLU A 1 4.080 -6.863 4.381 1.00 0.00 H new ATOM 0 HG2 GLU A 1 2.100 -7.750 5.503 1.00 0.00 H new ATOM 0 HG3 GLU A 1 2.840 -6.591 6.589 1.00 0.00 H new ATOM 18 N CYS A 2 3.996 -3.931 2.506 1.00 0.00 N ATOM 19 CA CYS A 2 4.711 -3.493 1.266 1.00 0.00 C ATOM 20 C CYS A 2 3.849 -2.490 0.539 1.00 0.00 C ATOM 21 O CYS A 2 4.231 -1.396 0.171 1.00 0.00 O ATOM 22 CB CYS A 2 4.929 -4.648 0.255 1.00 0.00 C ATOM 23 SG CYS A 2 3.487 -5.425 -0.551 1.00 0.00 S ATOM 0 H CYS A 2 2.979 -3.881 2.442 1.00 0.00 H new ATOM 0 HA CYS A 2 5.674 -3.098 1.590 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.580 -4.272 -0.534 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.477 -5.435 0.773 1.00 0.00 H new ATOM 28 N CYS A 3 2.667 -3.004 0.391 1.00 0.00 N ATOM 29 CA CYS A 3 1.551 -2.344 -0.293 1.00 0.00 C ATOM 30 C CYS A 3 0.433 -2.024 0.704 1.00 0.00 C ATOM 31 O CYS A 3 -0.211 -0.997 0.595 1.00 0.00 O ATOM 32 CB CYS A 3 1.242 -3.371 -1.359 1.00 0.00 C ATOM 33 SG CYS A 3 2.705 -4.243 -2.010 1.00 0.00 S ATOM 0 H CYS A 3 2.424 -3.928 0.749 1.00 0.00 H new ATOM 0 HA CYS A 3 1.735 -1.364 -0.732 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.549 -4.105 -0.949 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.731 -2.877 -2.185 1.00 0.00 H new ATOM 38 N ASN A 4 0.246 -2.921 1.646 1.00 0.00 N ATOM 39 CA ASN A 4 -0.808 -2.747 2.689 1.00 0.00 C ATOM 40 C ASN A 4 -0.252 -2.664 4.139 1.00 0.00 C ATOM 41 O ASN A 4 -0.664 -3.417 4.999 1.00 0.00 O ATOM 42 CB ASN A 4 -1.761 -3.936 2.496 1.00 0.00 C ATOM 43 CG ASN A 4 -3.092 -3.729 3.230 1.00 0.00 C ATOM 44 OD1 ASN A 4 -4.031 -3.180 2.691 1.00 0.00 O ATOM 45 ND2 ASN A 4 -3.219 -4.152 4.458 1.00 0.00 N ATOM 0 H ASN A 4 0.791 -3.779 1.734 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.314 -1.790 2.565 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -1.952 -4.079 1.432 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -1.284 -4.846 2.860 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -4.100 -4.020 4.954 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -2.437 -4.615 4.921 1.00 0.00 H new ATOM 52 N PRO A 5 0.665 -1.758 4.387 1.00 0.00 N ATOM 53 CA PRO A 5 1.017 -1.314 5.768 1.00 0.00 C ATOM 54 C PRO A 5 -0.075 -0.327 6.185 1.00 0.00 C ATOM 55 O PRO A 5 -0.818 -0.525 7.126 1.00 0.00 O ATOM 56 CB PRO A 5 2.376 -0.672 5.644 1.00 0.00 C ATOM 57 CG PRO A 5 2.547 -0.307 4.155 1.00 0.00 C ATOM 58 CD PRO A 5 1.482 -1.048 3.362 1.00 0.00 C ATOM 0 HA PRO A 5 1.066 -2.103 6.518 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.446 0.216 6.273 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.160 -1.355 5.970 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.448 0.769 4.013 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.542 -0.584 3.807 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.872 -0.358 2.779 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.930 -1.750 2.658 1.00 0.00 H new ATOM 66 N ALA A 6 -0.091 0.719 5.405 1.00 0.00 N ATOM 67 CA ALA A 6 -1.034 1.846 5.549 1.00 0.00 C ATOM 68 C ALA A 6 -1.082 2.563 4.199 1.00 0.00 C ATOM 69 O ALA A 6 -1.235 3.763 4.121 1.00 0.00 O ATOM 70 CB ALA A 6 -0.531 2.783 6.664 1.00 0.00 C ATOM 0 H ALA A 6 0.558 0.835 4.627 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.034 1.510 5.824 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.222 3.618 6.777 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.471 2.232 7.603 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.457 3.162 6.402 1.00 0.00 H new ATOM 76 N CYS A 7 -0.951 1.774 3.160 1.00 0.00 N ATOM 77 CA CYS A 7 -0.964 2.280 1.751 1.00 0.00 C ATOM 78 C CYS A 7 -0.015 3.488 1.637 1.00 0.00 C ATOM 79 O CYS A 7 -0.278 4.451 0.942 1.00 0.00 O ATOM 80 CB CYS A 7 -2.398 2.686 1.390 1.00 0.00 C ATOM 81 SG CYS A 7 -2.729 2.996 -0.360 1.00 0.00 S ATOM 0 H CYS A 7 -0.831 0.764 3.235 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.626 1.505 1.063 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.072 1.900 1.731 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.649 3.587 1.950 1.00 0.00 H new ATOM 86 N GLY A 8 1.077 3.369 2.350 1.00 0.00 N ATOM 87 CA GLY A 8 2.115 4.443 2.373 1.00 0.00 C ATOM 88 C GLY A 8 1.600 5.586 3.260 1.00 0.00 C ATOM 89 O GLY A 8 1.708 6.742 2.903 1.00 0.00 O ATOM 0 H GLY A 8 1.296 2.557 2.927 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.056 4.054 2.762 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.312 4.804 1.363 1.00 0.00 H new ATOM 93 N ARG A 9 1.052 5.202 4.390 1.00 0.00 N ATOM 94 CA ARG A 9 0.482 6.158 5.397 1.00 0.00 C ATOM 95 C ARG A 9 -0.655 6.964 4.738 1.00 0.00 C ATOM 96 O ARG A 9 -0.500 8.106 4.347 1.00 0.00 O ATOM 97 CB ARG A 9 1.626 7.081 5.900 1.00 0.00 C ATOM 98 CG ARG A 9 1.113 7.995 7.037 1.00 0.00 C ATOM 99 CD ARG A 9 2.262 8.905 7.511 1.00 0.00 C ATOM 100 NE ARG A 9 1.746 9.799 8.596 1.00 0.00 N ATOM 101 CZ ARG A 9 1.029 10.865 8.335 1.00 0.00 C ATOM 102 NH1 ARG A 9 0.735 11.188 7.103 1.00 0.00 N ATOM 103 NH2 ARG A 9 0.621 11.589 9.340 1.00 0.00 N ATOM 0 H ARG A 9 0.974 4.223 4.666 1.00 0.00 H new ATOM 0 HA ARG A 9 0.064 5.628 6.253 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.460 6.477 6.257 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.002 7.688 5.077 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.276 8.599 6.685 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.745 7.392 7.867 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.093 8.304 7.879 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.642 9.499 6.680 1.00 0.00 H new ATOM 0 HE ARG A 9 1.959 9.572 9.567 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.064 10.608 6.331 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.176 12.020 6.913 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.862 11.319 10.294 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.061 12.425 9.172 1.00 0.00 H new ATOM 117 N HIS A 10 -1.775 6.291 4.655 1.00 0.00 N ATOM 118 CA HIS A 10 -3.032 6.834 4.055 1.00 0.00 C ATOM 119 C HIS A 10 -4.208 5.997 4.574 1.00 0.00 C ATOM 120 O HIS A 10 -5.184 6.530 5.065 1.00 0.00 O ATOM 121 CB HIS A 10 -2.992 6.724 2.513 1.00 0.00 C ATOM 122 CG HIS A 10 -1.934 7.657 1.921 1.00 0.00 C ATOM 123 ND1 HIS A 10 -0.735 7.307 1.593 1.00 0.00 N ATOM 124 CD2 HIS A 10 -1.994 9.005 1.613 1.00 0.00 C ATOM 125 CE1 HIS A 10 -0.096 8.331 1.123 1.00 0.00 C ATOM 126 NE2 HIS A 10 -0.842 9.408 1.117 1.00 0.00 N ATOM 0 H HIS A 10 -1.872 5.335 4.998 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.139 7.883 4.331 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.776 5.695 2.224 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.971 6.972 2.102 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -0.350 6.367 1.689 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.859 9.635 1.758 1.00 0.00 H new ATOM 0 HE1 HIS A 10 0.927 8.301 0.778 1.00 0.00 H new ATOM 134 N TYR A 11 -4.059 4.702 4.440 1.00 0.00 N ATOM 135 CA TYR A 11 -5.096 3.738 4.885 1.00 0.00 C ATOM 136 C TYR A 11 -4.539 2.303 4.992 1.00 0.00 C ATOM 137 O TYR A 11 -4.249 1.865 6.086 1.00 0.00 O ATOM 138 CB TYR A 11 -6.277 3.801 3.878 1.00 0.00 C ATOM 139 CG TYR A 11 -7.337 2.744 4.235 1.00 0.00 C ATOM 140 CD1 TYR A 11 -8.097 2.864 5.382 1.00 0.00 C ATOM 141 CD2 TYR A 11 -7.538 1.653 3.410 1.00 0.00 C ATOM 142 CE1 TYR A 11 -9.042 1.909 5.698 1.00 0.00 C ATOM 143 CE2 TYR A 11 -8.481 0.700 3.727 1.00 0.00 C ATOM 144 CZ TYR A 11 -9.240 0.821 4.872 1.00 0.00 C ATOM 145 OH TYR A 11 -10.184 -0.133 5.190 1.00 0.00 O ATOM 0 H TYR A 11 -3.234 4.267 4.027 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.436 4.011 5.884 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -6.725 4.795 3.893 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.911 3.632 2.866 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -7.951 3.711 6.036 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.951 1.547 2.510 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -9.630 2.014 6.598 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -8.627 -0.148 3.074 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.192 -0.828 4.499 1.00 0.00 H new ATOM 155 N SER A 12 -4.421 1.645 3.858 1.00 0.00 N ATOM 156 CA SER A 12 -3.907 0.234 3.708 1.00 0.00 C ATOM 157 C SER A 12 -4.460 -0.327 2.386 1.00 0.00 C ATOM 158 O SER A 12 -5.622 -0.681 2.309 1.00 0.00 O ATOM 159 CB SER A 12 -4.391 -0.694 4.868 1.00 0.00 C ATOM 160 OG SER A 12 -3.423 -0.542 5.895 1.00 0.00 O ATOM 0 H SER A 12 -4.680 2.062 2.964 1.00 0.00 H new ATOM 0 HA SER A 12 -2.817 0.259 3.727 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.383 -0.405 5.216 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.458 -1.731 4.540 1.00 0.00 H new ATOM 0 HG SER A 12 -3.610 0.275 6.403 1.00 0.00 H new ATOM 166 N CYS A 13 -3.617 -0.390 1.382 1.00 0.00 N ATOM 167 CA CYS A 13 -4.021 -0.909 0.047 1.00 0.00 C ATOM 168 C CYS A 13 -3.416 -2.290 -0.241 1.00 0.00 C ATOM 169 O CYS A 13 -4.038 -3.314 -0.043 1.00 0.00 O ATOM 170 CB CYS A 13 -3.573 0.140 -0.971 1.00 0.00 C ATOM 171 SG CYS A 13 -4.296 1.787 -0.771 1.00 0.00 S ATOM 0 H CYS A 13 -2.642 -0.094 1.440 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.099 -1.061 -0.002 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.488 0.231 -0.918 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.814 -0.224 -1.970 1.00 0.00 H new