USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=4 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+ 150:sc= -1.85! (180deg=-3.38!) USER MOD Single : A 4 ASN :FLIP amide:sc= 0.988 F(o=-0.61,f=0.99) USER MOD Single : A 10 HIS : no HD1:sc= -2.5 X(o=-2.5,f=-2.1) USER MOD Single : A 11 TYR OH : rot 120:sc= 1.2 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.729 3.070 5.492 1.00 0.00 N ATOM 2 CA GLU A 1 -5.285 2.753 5.294 1.00 0.00 C ATOM 3 C GLU A 1 -5.122 1.505 4.419 1.00 0.00 C ATOM 4 O GLU A 1 -6.071 0.788 4.167 1.00 0.00 O ATOM 5 CB GLU A 1 -4.587 2.500 6.663 1.00 0.00 C ATOM 6 CG GLU A 1 -5.095 1.214 7.378 1.00 0.00 C ATOM 7 CD GLU A 1 -6.612 1.276 7.630 1.00 0.00 C ATOM 8 OE1 GLU A 1 -6.991 2.051 8.494 1.00 0.00 O ATOM 9 OE2 GLU A 1 -7.308 0.548 6.940 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.860 3.532 6.414 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.051 3.708 4.736 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.284 2.191 5.464 1.00 0.00 H new ATOM 0 HA GLU A 1 -4.822 3.608 4.801 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -3.511 2.421 6.507 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -4.752 3.359 7.313 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -4.861 0.341 6.770 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -4.571 1.092 8.326 1.00 0.00 H new ATOM 18 N CYS A 2 -3.903 1.296 3.989 1.00 0.00 N ATOM 19 CA CYS A 2 -3.564 0.123 3.123 1.00 0.00 C ATOM 20 C CYS A 2 -2.496 -0.678 3.882 1.00 0.00 C ATOM 21 O CYS A 2 -1.884 -0.160 4.800 1.00 0.00 O ATOM 22 CB CYS A 2 -3.036 0.659 1.804 1.00 0.00 C ATOM 23 SG CYS A 2 -3.120 -0.374 0.321 1.00 0.00 S ATOM 0 H CYS A 2 -3.111 1.902 4.206 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.418 -0.520 2.910 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.573 1.583 1.589 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.990 0.927 1.956 1.00 0.00 H new ATOM 28 N CYS A 3 -2.289 -1.910 3.485 1.00 0.00 N ATOM 29 CA CYS A 3 -1.267 -2.748 4.189 1.00 0.00 C ATOM 30 C CYS A 3 -0.810 -3.953 3.349 1.00 0.00 C ATOM 31 O CYS A 3 -0.978 -5.098 3.724 1.00 0.00 O ATOM 32 CB CYS A 3 -1.892 -3.203 5.524 1.00 0.00 C ATOM 33 SG CYS A 3 -0.749 -3.832 6.774 1.00 0.00 S ATOM 0 H CYS A 3 -2.776 -2.367 2.714 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.367 -2.158 4.361 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.435 -2.360 5.951 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.626 -3.980 5.310 1.00 0.00 H new ATOM 38 N ASN A 4 -0.238 -3.633 2.220 1.00 0.00 N ATOM 39 CA ASN A 4 0.276 -4.672 1.266 1.00 0.00 C ATOM 40 C ASN A 4 1.649 -4.246 0.702 1.00 0.00 C ATOM 41 O ASN A 4 2.058 -3.116 0.885 1.00 0.00 O ATOM 42 CB ASN A 4 -0.746 -4.834 0.122 1.00 0.00 C ATOM 43 CG ASN A 4 -2.093 -5.275 0.707 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.308 -6.546 0.903 1.00 0.00 O flip ATOM 45 ND2 ASN A 4 -2.958 -4.470 0.992 1.00 0.00 N flip ATOM 0 H ASN A 4 -0.100 -2.672 1.907 1.00 0.00 H new ATOM 0 HA ASN A 4 0.403 -5.622 1.785 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.860 -3.893 -0.415 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.390 -5.571 -0.598 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -2.797 -3.474 0.842 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.845 -4.790 1.382 1.00 0.00 H new ATOM 52 N PRO A 5 2.333 -5.150 0.031 1.00 0.00 N ATOM 53 CA PRO A 5 3.499 -4.796 -0.830 1.00 0.00 C ATOM 54 C PRO A 5 2.962 -3.955 -1.995 1.00 0.00 C ATOM 55 O PRO A 5 3.647 -3.107 -2.536 1.00 0.00 O ATOM 56 CB PRO A 5 4.109 -6.125 -1.282 1.00 0.00 C ATOM 57 CG PRO A 5 3.284 -7.251 -0.631 1.00 0.00 C ATOM 58 CD PRO A 5 2.053 -6.614 0.032 1.00 0.00 C ATOM 0 HA PRO A 5 4.269 -4.210 -0.328 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.085 -6.209 -2.368 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.154 -6.191 -0.980 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.978 -7.982 -1.380 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.882 -7.784 0.108 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.143 -6.843 -0.522 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.912 -6.989 1.046 1.00 0.00 H new ATOM 66 N ALA A 6 1.728 -4.242 -2.326 1.00 0.00 N ATOM 67 CA ALA A 6 1.023 -3.530 -3.434 1.00 0.00 C ATOM 68 C ALA A 6 0.744 -2.091 -2.978 1.00 0.00 C ATOM 69 O ALA A 6 0.684 -1.179 -3.779 1.00 0.00 O ATOM 70 CB ALA A 6 -0.290 -4.258 -3.737 1.00 0.00 C ATOM 0 H ALA A 6 1.167 -4.957 -1.863 1.00 0.00 H new ATOM 0 HA ALA A 6 1.632 -3.514 -4.338 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.812 -3.745 -4.545 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.076 -5.284 -4.036 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.917 -4.263 -2.846 1.00 0.00 H new ATOM 76 N CYS A 7 0.583 -1.948 -1.684 1.00 0.00 N ATOM 77 CA CYS A 7 0.308 -0.622 -1.070 1.00 0.00 C ATOM 78 C CYS A 7 1.565 0.251 -1.046 1.00 0.00 C ATOM 79 O CYS A 7 1.504 1.354 -0.548 1.00 0.00 O ATOM 80 CB CYS A 7 -0.173 -0.826 0.347 1.00 0.00 C ATOM 81 SG CYS A 7 -1.691 -1.758 0.642 1.00 0.00 S ATOM 0 H CYS A 7 0.633 -2.718 -1.017 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.452 -0.118 -1.668 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.627 -1.322 0.896 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.302 0.160 0.794 1.00 0.00 H new ATOM 86 N GLY A 8 2.657 -0.255 -1.571 1.00 0.00 N ATOM 87 CA GLY A 8 3.950 0.509 -1.604 1.00 0.00 C ATOM 88 C GLY A 8 3.773 2.017 -1.872 1.00 0.00 C ATOM 89 O GLY A 8 4.521 2.833 -1.370 1.00 0.00 O ATOM 0 H GLY A 8 2.709 -1.185 -1.987 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.464 0.376 -0.652 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.593 0.085 -2.376 1.00 0.00 H new ATOM 93 N ARG A 9 2.776 2.325 -2.662 1.00 0.00 N ATOM 94 CA ARG A 9 2.451 3.730 -3.033 1.00 0.00 C ATOM 95 C ARG A 9 1.666 4.472 -1.934 1.00 0.00 C ATOM 96 O ARG A 9 1.963 5.611 -1.629 1.00 0.00 O ATOM 97 CB ARG A 9 1.627 3.687 -4.322 1.00 0.00 C ATOM 98 CG ARG A 9 2.385 3.013 -5.472 1.00 0.00 C ATOM 99 CD ARG A 9 3.551 3.902 -5.902 1.00 0.00 C ATOM 100 NE ARG A 9 4.252 3.260 -7.059 1.00 0.00 N ATOM 101 CZ ARG A 9 3.791 3.344 -8.283 1.00 0.00 C ATOM 102 NH1 ARG A 9 2.689 3.997 -8.539 1.00 0.00 N ATOM 103 NH2 ARG A 9 4.467 2.757 -9.232 1.00 0.00 N ATOM 0 H ARG A 9 2.154 1.632 -3.078 1.00 0.00 H new ATOM 0 HA ARG A 9 3.382 4.280 -3.168 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.696 3.150 -4.139 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.357 4.702 -4.613 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.755 2.037 -5.156 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.714 2.842 -6.314 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.187 4.890 -6.183 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.244 4.042 -5.072 1.00 0.00 H new ATOM 0 HE ARG A 9 5.114 2.742 -6.889 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.176 4.449 -7.782 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.341 4.055 -9.496 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.325 2.253 -9.010 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.137 2.802 -10.196 1.00 0.00 H new ATOM 117 N HIS A 10 0.691 3.795 -1.378 1.00 0.00 N ATOM 118 CA HIS A 10 -0.174 4.379 -0.297 1.00 0.00 C ATOM 119 C HIS A 10 -0.298 3.504 0.967 1.00 0.00 C ATOM 120 O HIS A 10 -1.358 3.367 1.550 1.00 0.00 O ATOM 121 CB HIS A 10 -1.563 4.648 -0.935 1.00 0.00 C ATOM 122 CG HIS A 10 -2.079 3.403 -1.672 1.00 0.00 C ATOM 123 ND1 HIS A 10 -2.724 3.428 -2.791 1.00 0.00 N ATOM 124 CD2 HIS A 10 -1.994 2.057 -1.361 1.00 0.00 C ATOM 125 CE1 HIS A 10 -3.018 2.221 -3.155 1.00 0.00 C ATOM 126 NE2 HIS A 10 -2.583 1.335 -2.294 1.00 0.00 N ATOM 0 H HIS A 10 0.450 2.837 -1.633 1.00 0.00 H new ATOM 0 HA HIS A 10 0.293 5.294 0.067 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.273 4.937 -0.161 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.492 5.484 -1.631 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.514 1.656 -0.481 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.556 1.975 -4.058 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -2.678 0.320 -2.336 1.00 0.00 H new ATOM 134 N TYR A 11 0.815 2.938 1.346 1.00 0.00 N ATOM 135 CA TYR A 11 0.893 2.053 2.556 1.00 0.00 C ATOM 136 C TYR A 11 0.751 2.901 3.812 1.00 0.00 C ATOM 137 O TYR A 11 1.045 4.081 3.806 1.00 0.00 O ATOM 138 CB TYR A 11 2.240 1.342 2.534 1.00 0.00 C ATOM 139 CG TYR A 11 2.544 0.483 3.771 1.00 0.00 C ATOM 140 CD1 TYR A 11 3.127 1.052 4.888 1.00 0.00 C ATOM 141 CD2 TYR A 11 2.261 -0.869 3.778 1.00 0.00 C ATOM 142 CE1 TYR A 11 3.423 0.284 5.991 1.00 0.00 C ATOM 143 CE2 TYR A 11 2.559 -1.636 4.883 1.00 0.00 C ATOM 144 CZ TYR A 11 3.142 -1.064 5.997 1.00 0.00 C ATOM 145 OH TYR A 11 3.445 -1.834 7.102 1.00 0.00 O ATOM 0 H TYR A 11 1.702 3.053 0.856 1.00 0.00 H new ATOM 0 HA TYR A 11 0.091 1.315 2.551 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.283 0.706 1.650 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.026 2.089 2.428 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.352 2.108 4.895 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.804 -1.327 2.913 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.878 0.741 6.857 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.335 -2.693 4.878 1.00 0.00 H new ATOM 0 HH TYR A 11 2.625 -2.242 7.451 1.00 0.00 H new ATOM 155 N SER A 12 0.308 2.245 4.852 1.00 0.00 N ATOM 156 CA SER A 12 0.108 2.933 6.165 1.00 0.00 C ATOM 157 C SER A 12 -0.291 1.913 7.243 1.00 0.00 C ATOM 158 O SER A 12 -1.418 1.898 7.705 1.00 0.00 O ATOM 159 CB SER A 12 -0.995 4.005 5.985 1.00 0.00 C ATOM 160 OG SER A 12 -1.073 4.668 7.240 1.00 0.00 O ATOM 0 H SER A 12 0.074 1.252 4.849 1.00 0.00 H new ATOM 0 HA SER A 12 1.034 3.409 6.488 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.741 4.702 5.186 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.949 3.549 5.720 1.00 0.00 H new ATOM 0 HG SER A 12 -1.758 5.368 7.198 1.00 0.00 H new ATOM 166 N CYS A 13 0.649 1.082 7.614 1.00 0.00 N ATOM 167 CA CYS A 13 0.362 0.052 8.661 1.00 0.00 C ATOM 168 C CYS A 13 1.666 -0.467 9.285 1.00 0.00 C ATOM 169 O CYS A 13 1.710 -1.508 9.910 1.00 0.00 O ATOM 170 CB CYS A 13 -0.416 -1.094 8.001 1.00 0.00 C ATOM 171 SG CYS A 13 0.472 -2.231 6.914 1.00 0.00 S ATOM 0 H CYS A 13 1.598 1.071 7.241 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.230 0.492 9.464 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.872 -1.685 8.795 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.229 -0.653 7.425 1.00 0.00 H new HETATM 176 N NH2 A 14 2.758 0.232 9.138 1.00 0.00 N TER 179 NH2 A 14