USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 71 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 4 ASN : amide:sc= -0.845 K(o=-0.84,f=0.83) USER MOD Single : A 10 HIS : no HD1:sc= -2.51 K(o=-2.5,f=-6.9!) USER MOD Single : A 11 TYR OH : rot 127:sc= 1 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 -3.981 1.333 3.902 1.00 0.00 N ATOM 19 CA CYS A 2 -3.566 0.150 3.097 1.00 0.00 C ATOM 20 C CYS A 2 -2.520 -0.616 3.922 1.00 0.00 C ATOM 21 O CYS A 2 -1.947 -0.075 4.851 1.00 0.00 O ATOM 22 CB CYS A 2 -2.993 0.671 1.803 1.00 0.00 C ATOM 23 SG CYS A 2 -3.079 -0.357 0.319 1.00 0.00 S ATOM 0 HA CYS A 2 -4.390 -0.525 2.866 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.494 1.613 1.579 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.943 0.903 1.980 1.00 0.00 H new ATOM 28 N CYS A 3 -2.296 -1.852 3.555 1.00 0.00 N ATOM 29 CA CYS A 3 -1.303 -2.693 4.292 1.00 0.00 C ATOM 30 C CYS A 3 -0.837 -3.895 3.450 1.00 0.00 C ATOM 31 O CYS A 3 -1.025 -5.042 3.812 1.00 0.00 O ATOM 32 CB CYS A 3 -1.968 -3.162 5.604 1.00 0.00 C ATOM 33 SG CYS A 3 -0.883 -3.914 6.839 1.00 0.00 S ATOM 0 H CYS A 3 -2.759 -2.317 2.774 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.411 -2.105 4.506 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.461 -2.304 6.061 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.747 -3.881 5.352 1.00 0.00 H new ATOM 38 N ASN A 4 -0.237 -3.574 2.334 1.00 0.00 N ATOM 39 CA ASN A 4 0.286 -4.616 1.388 1.00 0.00 C ATOM 40 C ASN A 4 1.660 -4.186 0.826 1.00 0.00 C ATOM 41 O ASN A 4 2.057 -3.050 0.993 1.00 0.00 O ATOM 42 CB ASN A 4 -0.731 -4.789 0.236 1.00 0.00 C ATOM 43 CG ASN A 4 -2.093 -5.198 0.812 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.938 -4.372 1.094 1.00 0.00 O ATOM 45 ND2 ASN A 4 -2.344 -6.463 1.002 1.00 0.00 N ATOM 0 H ASN A 4 -0.082 -2.613 2.028 1.00 0.00 H new ATOM 0 HA ASN A 4 0.415 -5.562 1.914 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.825 -3.858 -0.323 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.378 -5.546 -0.464 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -3.244 -6.752 1.385 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -1.640 -7.163 0.768 1.00 0.00 H new ATOM 52 N PRO A 5 2.357 -5.093 0.175 1.00 0.00 N ATOM 53 CA PRO A 5 3.531 -4.741 -0.679 1.00 0.00 C ATOM 54 C PRO A 5 3.008 -3.945 -1.884 1.00 0.00 C ATOM 55 O PRO A 5 3.708 -3.135 -2.463 1.00 0.00 O ATOM 56 CB PRO A 5 4.174 -6.072 -1.076 1.00 0.00 C ATOM 57 CG PRO A 5 3.337 -7.196 -0.433 1.00 0.00 C ATOM 58 CD PRO A 5 2.088 -6.559 0.195 1.00 0.00 C ATOM 0 HA PRO A 5 4.277 -4.121 -0.181 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.194 -6.180 -2.160 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.207 -6.117 -0.732 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.052 -7.935 -1.182 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.920 -7.719 0.325 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.191 -6.804 -0.373 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.930 -6.918 1.212 1.00 0.00 H new ATOM 66 N ALA A 6 1.769 -4.224 -2.204 1.00 0.00 N ATOM 67 CA ALA A 6 1.071 -3.557 -3.344 1.00 0.00 C ATOM 68 C ALA A 6 0.758 -2.115 -2.932 1.00 0.00 C ATOM 69 O ALA A 6 0.648 -1.233 -3.762 1.00 0.00 O ATOM 70 CB ALA A 6 -0.224 -4.317 -3.648 1.00 0.00 C ATOM 0 H ALA A 6 1.197 -4.907 -1.707 1.00 0.00 H new ATOM 0 HA ALA A 6 1.695 -3.556 -4.238 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.741 -3.837 -4.479 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.013 -5.347 -3.914 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.866 -4.308 -2.768 1.00 0.00 H new ATOM 76 N CYS A 7 0.629 -1.932 -1.639 1.00 0.00 N ATOM 77 CA CYS A 7 0.329 -0.597 -1.063 1.00 0.00 C ATOM 78 C CYS A 7 1.577 0.290 -1.080 1.00 0.00 C ATOM 79 O CYS A 7 1.539 1.374 -0.537 1.00 0.00 O ATOM 80 CB CYS A 7 -0.139 -0.774 0.360 1.00 0.00 C ATOM 81 SG CYS A 7 -1.643 -1.723 0.674 1.00 0.00 S ATOM 0 H CYS A 7 0.723 -2.676 -0.948 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.446 -0.117 -1.660 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.671 -1.246 0.917 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.281 0.219 0.786 1.00 0.00 H new ATOM 86 N GLY A 8 2.640 -0.185 -1.689 1.00 0.00 N ATOM 87 CA GLY A 8 3.919 0.599 -1.769 1.00 0.00 C ATOM 88 C GLY A 8 3.687 2.109 -1.990 1.00 0.00 C ATOM 89 O GLY A 8 4.432 2.936 -1.502 1.00 0.00 O ATOM 0 H GLY A 8 2.676 -1.098 -2.142 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.485 0.455 -0.849 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.529 0.207 -2.583 1.00 0.00 H new ATOM 93 N ARG A 9 2.644 2.402 -2.727 1.00 0.00 N ATOM 94 CA ARG A 9 2.251 3.804 -3.051 1.00 0.00 C ATOM 95 C ARG A 9 1.459 4.496 -1.924 1.00 0.00 C ATOM 96 O ARG A 9 1.675 5.662 -1.657 1.00 0.00 O ATOM 97 CB ARG A 9 1.406 3.757 -4.328 1.00 0.00 C ATOM 98 CG ARG A 9 2.245 3.334 -5.541 1.00 0.00 C ATOM 99 CD ARG A 9 3.082 4.530 -5.998 1.00 0.00 C ATOM 100 NE ARG A 9 3.855 4.140 -7.219 1.00 0.00 N ATOM 101 CZ ARG A 9 4.358 5.042 -8.027 1.00 0.00 C ATOM 102 NH1 ARG A 9 4.198 6.317 -7.787 1.00 0.00 N ATOM 103 NH2 ARG A 9 5.018 4.630 -9.074 1.00 0.00 N ATOM 0 H ARG A 9 2.027 1.697 -3.131 1.00 0.00 H new ATOM 0 HA ARG A 9 3.158 4.394 -3.181 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.580 3.058 -4.194 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.967 4.738 -4.512 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.893 2.497 -5.279 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.597 2.995 -6.349 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.437 5.381 -6.216 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.762 4.840 -5.204 1.00 0.00 H new ATOM 0 HE ARG A 9 3.994 3.151 -7.427 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.677 6.620 -6.964 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.594 7.009 -8.423 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.131 3.631 -9.245 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.421 5.307 -9.722 1.00 0.00 H new ATOM 117 N HIS A 10 0.571 3.758 -1.304 1.00 0.00 N ATOM 118 CA HIS A 10 -0.277 4.307 -0.191 1.00 0.00 C ATOM 119 C HIS A 10 -0.373 3.408 1.061 1.00 0.00 C ATOM 120 O HIS A 10 -1.426 3.244 1.647 1.00 0.00 O ATOM 121 CB HIS A 10 -1.680 4.572 -0.789 1.00 0.00 C ATOM 122 CG HIS A 10 -2.274 3.282 -1.381 1.00 0.00 C ATOM 123 ND1 HIS A 10 -1.684 2.504 -2.228 1.00 0.00 N ATOM 124 CD2 HIS A 10 -3.503 2.682 -1.167 1.00 0.00 C ATOM 125 CE1 HIS A 10 -2.458 1.510 -2.522 1.00 0.00 C ATOM 126 NE2 HIS A 10 -3.601 1.581 -1.885 1.00 0.00 N ATOM 0 H HIS A 10 0.392 2.778 -1.525 1.00 0.00 H new ATOM 0 HA HIS A 10 0.197 5.216 0.179 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.342 4.961 -0.016 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.612 5.335 -1.564 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.270 3.061 -0.508 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.195 0.719 -3.208 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.387 0.933 -1.934 1.00 0.00 H new ATOM 134 N TYR A 11 0.753 2.859 1.430 1.00 0.00 N ATOM 135 CA TYR A 11 0.855 1.957 2.624 1.00 0.00 C ATOM 136 C TYR A 11 0.829 2.781 3.903 1.00 0.00 C ATOM 137 O TYR A 11 1.202 3.938 3.912 1.00 0.00 O ATOM 138 CB TYR A 11 2.160 1.178 2.521 1.00 0.00 C ATOM 139 CG TYR A 11 2.505 0.314 3.745 1.00 0.00 C ATOM 140 CD1 TYR A 11 3.165 0.871 4.826 1.00 0.00 C ATOM 141 CD2 TYR A 11 2.185 -1.027 3.778 1.00 0.00 C ATOM 142 CE1 TYR A 11 3.499 0.101 5.917 1.00 0.00 C ATOM 143 CE2 TYR A 11 2.520 -1.798 4.870 1.00 0.00 C ATOM 144 CZ TYR A 11 3.180 -1.240 5.947 1.00 0.00 C ATOM 145 OH TYR A 11 3.524 -2.009 7.041 1.00 0.00 O ATOM 0 H TYR A 11 1.636 3.001 0.940 1.00 0.00 H new ATOM 0 HA TYR A 11 0.012 1.267 2.649 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.111 0.533 1.643 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.974 1.884 2.354 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.421 1.920 4.814 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.668 -1.476 2.943 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.014 0.550 6.754 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.264 -2.847 4.884 1.00 0.00 H new ATOM 0 HH TYR A 11 2.730 -2.475 7.376 1.00 0.00 H new ATOM 155 N SER A 12 0.387 2.126 4.942 1.00 0.00 N ATOM 156 CA SER A 12 0.295 2.788 6.279 1.00 0.00 C ATOM 157 C SER A 12 -0.077 1.759 7.357 1.00 0.00 C ATOM 158 O SER A 12 -1.177 1.768 7.879 1.00 0.00 O ATOM 159 CB SER A 12 -0.773 3.910 6.196 1.00 0.00 C ATOM 160 OG SER A 12 -0.699 4.571 7.452 1.00 0.00 O ATOM 0 H SER A 12 0.083 1.153 4.924 1.00 0.00 H new ATOM 0 HA SER A 12 1.258 3.220 6.552 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.564 4.596 5.375 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.767 3.498 6.023 1.00 0.00 H new ATOM 0 HG SER A 12 -1.351 5.302 7.476 1.00 0.00 H new ATOM 166 N CYS A 13 0.856 0.892 7.662 1.00 0.00 N ATOM 167 CA CYS A 13 0.593 -0.150 8.703 1.00 0.00 C ATOM 168 C CYS A 13 1.907 -0.729 9.249 1.00 0.00 C ATOM 169 O CYS A 13 1.957 -1.813 9.795 1.00 0.00 O ATOM 170 CB CYS A 13 -0.262 -1.253 8.066 1.00 0.00 C ATOM 171 SG CYS A 13 0.519 -2.470 6.984 1.00 0.00 S ATOM 0 H CYS A 13 1.783 0.860 7.238 1.00 0.00 H new ATOM 0 HA CYS A 13 0.065 0.296 9.546 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.747 -1.799 8.875 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.051 -0.765 7.493 1.00 0.00 H new