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 Set 1.1: A 4 ASN : amide:sc= -1.12 K(o=-0.84,f=-5.5!) USER MOD Set 1.2: A 12 SER OG : rot 25:sc= 0.283 USER MOD Single : A 1 GLU N :NH3+ -147:sc= -1.72 (180deg=-3.94!) USER MOD Single : A 10 HIS : no HD1:sc= -0.394 K(o=-0.39,f=-1.3) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 2.232 -4.596 4.025 1.00 0.00 N ATOM 2 CA GLU A 1 3.405 -4.150 4.828 1.00 0.00 C ATOM 3 C GLU A 1 4.432 -3.450 3.925 1.00 0.00 C ATOM 4 O GLU A 1 5.150 -2.573 4.365 1.00 0.00 O ATOM 5 CB GLU A 1 4.071 -5.369 5.522 1.00 0.00 C ATOM 6 CG GLU A 1 4.556 -6.419 4.491 1.00 0.00 C ATOM 7 CD GLU A 1 5.201 -7.595 5.243 1.00 0.00 C ATOM 8 OE1 GLU A 1 4.459 -8.510 5.566 1.00 0.00 O ATOM 9 OE2 GLU A 1 6.401 -7.514 5.456 1.00 0.00 O ATOM 0 H1 GLU A 1 1.372 -4.540 4.607 1.00 0.00 H new ATOM 0 H2 GLU A 1 2.128 -3.982 3.192 1.00 0.00 H new ATOM 0 H3 GLU A 1 2.377 -5.578 3.715 1.00 0.00 H new ATOM 0 HA GLU A 1 3.059 -3.448 5.587 1.00 0.00 H new ATOM 0 HB2 GLU A 1 4.916 -5.030 6.122 1.00 0.00 H new ATOM 0 HB3 GLU A 1 3.360 -5.832 6.206 1.00 0.00 H new ATOM 0 HG2 GLU A 1 3.718 -6.771 3.889 1.00 0.00 H new ATOM 0 HG3 GLU A 1 5.275 -5.970 3.806 1.00 0.00 H new ATOM 18 N CYS A 2 4.458 -3.868 2.685 1.00 0.00 N ATOM 19 CA CYS A 2 5.401 -3.288 1.677 1.00 0.00 C ATOM 20 C CYS A 2 4.778 -2.069 1.039 1.00 0.00 C ATOM 21 O CYS A 2 5.307 -0.976 0.985 1.00 0.00 O ATOM 22 CB CYS A 2 5.693 -4.260 0.503 1.00 0.00 C ATOM 23 SG CYS A 2 4.356 -4.713 -0.654 1.00 0.00 S ATOM 0 H CYS A 2 3.852 -4.603 2.320 1.00 0.00 H new ATOM 0 HA CYS A 2 6.319 -3.066 2.221 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.500 -3.824 -0.087 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.077 -5.185 0.934 1.00 0.00 H new ATOM 28 N CYS A 3 3.613 -2.405 0.581 1.00 0.00 N ATOM 29 CA CYS A 3 2.703 -1.504 -0.132 1.00 0.00 C ATOM 30 C CYS A 3 1.471 -1.219 0.726 1.00 0.00 C ATOM 31 O CYS A 3 0.988 -0.102 0.747 1.00 0.00 O ATOM 32 CB CYS A 3 2.489 -2.292 -1.406 1.00 0.00 C ATOM 33 SG CYS A 3 3.956 -3.216 -1.971 1.00 0.00 S ATOM 0 H CYS A 3 3.236 -3.347 0.687 1.00 0.00 H new ATOM 0 HA CYS A 3 3.051 -0.494 -0.351 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.669 -2.994 -1.252 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.179 -1.607 -2.195 1.00 0.00 H new ATOM 38 N ASN A 4 1.003 -2.244 1.398 1.00 0.00 N ATOM 39 CA ASN A 4 -0.188 -2.116 2.280 1.00 0.00 C ATOM 40 C ASN A 4 0.123 -2.488 3.751 1.00 0.00 C ATOM 41 O ASN A 4 -0.397 -3.453 4.276 1.00 0.00 O ATOM 42 CB ASN A 4 -1.260 -3.024 1.686 1.00 0.00 C ATOM 43 CG ASN A 4 -2.635 -2.748 2.321 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.870 -1.725 2.934 1.00 0.00 O ATOM 45 ND2 ASN A 4 -3.576 -3.642 2.196 1.00 0.00 N ATOM 0 H ASN A 4 1.408 -3.180 1.368 1.00 0.00 H new ATOM 0 HA ASN A 4 -0.524 -1.080 2.317 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -1.316 -2.869 0.609 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.986 -4.067 1.844 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -4.494 -3.478 2.610 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.394 -4.506 1.684 1.00 0.00 H new ATOM 52 N PRO A 5 0.971 -1.707 4.381 1.00 0.00 N ATOM 53 CA PRO A 5 0.983 -1.555 5.865 1.00 0.00 C ATOM 54 C PRO A 5 -0.282 -0.766 6.195 1.00 0.00 C ATOM 55 O PRO A 5 -1.120 -1.146 6.989 1.00 0.00 O ATOM 56 CB PRO A 5 2.239 -0.792 6.189 1.00 0.00 C ATOM 57 CG PRO A 5 2.733 -0.161 4.876 1.00 0.00 C ATOM 58 CD PRO A 5 2.023 -0.876 3.726 1.00 0.00 C ATOM 0 HA PRO A 5 0.985 -2.485 6.433 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.041 -0.023 6.936 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.996 -1.455 6.607 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.513 0.906 4.857 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.814 -0.266 4.783 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.585 -0.163 3.028 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.717 -1.494 3.157 1.00 0.00 H new ATOM 66 N ALA A 6 -0.312 0.340 5.509 1.00 0.00 N ATOM 67 CA ALA A 6 -1.397 1.334 5.584 1.00 0.00 C ATOM 68 C ALA A 6 -1.417 2.072 4.243 1.00 0.00 C ATOM 69 O ALA A 6 -1.422 3.284 4.191 1.00 0.00 O ATOM 70 CB ALA A 6 -1.099 2.272 6.768 1.00 0.00 C ATOM 0 H ALA A 6 0.428 0.603 4.858 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.377 0.888 5.753 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.888 3.020 6.847 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.055 1.692 7.690 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.143 2.769 6.606 1.00 0.00 H new ATOM 76 N CYS A 7 -1.434 1.283 3.192 1.00 0.00 N ATOM 77 CA CYS A 7 -1.447 1.796 1.781 1.00 0.00 C ATOM 78 C CYS A 7 -0.322 2.828 1.636 1.00 0.00 C ATOM 79 O CYS A 7 -0.459 3.845 0.984 1.00 0.00 O ATOM 80 CB CYS A 7 -2.798 2.453 1.486 1.00 0.00 C ATOM 81 SG CYS A 7 -3.126 2.886 -0.240 1.00 0.00 S ATOM 0 H CYS A 7 -1.440 0.265 3.258 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.296 0.977 1.078 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.586 1.780 1.824 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.874 3.360 2.086 1.00 0.00 H new ATOM 86 N GLY A 8 0.775 2.507 2.268 1.00 0.00 N ATOM 87 CA GLY A 8 1.963 3.406 2.240 1.00 0.00 C ATOM 88 C GLY A 8 1.626 4.579 3.171 1.00 0.00 C ATOM 89 O GLY A 8 1.809 5.727 2.816 1.00 0.00 O ATOM 0 H GLY A 8 0.899 1.651 2.808 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.857 2.883 2.579 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.164 3.756 1.228 1.00 0.00 H new ATOM 93 N ARG A 9 1.134 4.216 4.337 1.00 0.00 N ATOM 94 CA ARG A 9 0.728 5.181 5.416 1.00 0.00 C ATOM 95 C ARG A 9 -0.489 6.049 5.022 1.00 0.00 C ATOM 96 O ARG A 9 -0.960 6.848 5.808 1.00 0.00 O ATOM 97 CB ARG A 9 1.968 6.047 5.745 1.00 0.00 C ATOM 98 CG ARG A 9 1.752 6.916 7.011 1.00 0.00 C ATOM 99 CD ARG A 9 3.049 7.677 7.345 1.00 0.00 C ATOM 100 NE ARG A 9 4.124 6.682 7.652 1.00 0.00 N ATOM 101 CZ ARG A 9 5.347 7.060 7.929 1.00 0.00 C ATOM 102 NH1 ARG A 9 5.665 8.327 7.946 1.00 0.00 N ATOM 103 NH2 ARG A 9 6.230 6.134 8.187 1.00 0.00 N ATOM 0 H ARG A 9 0.991 3.240 4.595 1.00 0.00 H new ATOM 0 HA ARG A 9 0.400 4.627 6.295 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.833 5.400 5.893 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.194 6.693 4.897 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.937 7.621 6.845 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.462 6.286 7.852 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.345 8.306 6.505 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.891 8.337 8.198 1.00 0.00 H new ATOM 0 HE ARG A 9 3.899 5.687 7.645 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.958 9.033 7.742 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.621 8.610 8.163 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.958 5.151 8.169 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.192 6.393 8.407 1.00 0.00 H new ATOM 117 N HIS A 10 -0.974 5.868 3.818 1.00 0.00 N ATOM 118 CA HIS A 10 -2.153 6.651 3.330 1.00 0.00 C ATOM 119 C HIS A 10 -3.419 6.231 4.092 1.00 0.00 C ATOM 120 O HIS A 10 -4.117 7.058 4.648 1.00 0.00 O ATOM 121 CB HIS A 10 -2.333 6.390 1.827 1.00 0.00 C ATOM 122 CG HIS A 10 -1.079 6.840 1.061 1.00 0.00 C ATOM 123 ND1 HIS A 10 -0.715 6.372 -0.086 1.00 0.00 N ATOM 124 CD2 HIS A 10 -0.102 7.773 1.372 1.00 0.00 C ATOM 125 CE1 HIS A 10 0.381 6.948 -0.467 1.00 0.00 C ATOM 126 NE2 HIS A 10 0.799 7.826 0.410 1.00 0.00 N ATOM 0 H HIS A 10 -0.598 5.202 3.143 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.984 7.714 3.502 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.514 5.329 1.653 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.207 6.927 1.458 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -0.081 8.370 2.272 1.00 0.00 H new ATOM 0 HE1 HIS A 10 0.888 6.730 -1.395 1.00 0.00 H new ATOM 0 HE2 HIS A 10 1.630 8.415 0.361 1.00 0.00 H new ATOM 134 N TYR A 11 -3.661 4.946 4.083 1.00 0.00 N ATOM 135 CA TYR A 11 -4.834 4.347 4.763 1.00 0.00 C ATOM 136 C TYR A 11 -4.649 2.823 4.886 1.00 0.00 C ATOM 137 O TYR A 11 -4.246 2.349 5.929 1.00 0.00 O ATOM 138 CB TYR A 11 -6.105 4.695 3.941 1.00 0.00 C ATOM 139 CG TYR A 11 -7.336 4.010 4.560 1.00 0.00 C ATOM 140 CD1 TYR A 11 -7.856 4.447 5.763 1.00 0.00 C ATOM 141 CD2 TYR A 11 -7.938 2.942 3.921 1.00 0.00 C ATOM 142 CE1 TYR A 11 -8.957 3.826 6.317 1.00 0.00 C ATOM 143 CE2 TYR A 11 -9.038 2.322 4.475 1.00 0.00 C ATOM 144 CZ TYR A 11 -9.555 2.761 5.676 1.00 0.00 C ATOM 145 OH TYR A 11 -10.656 2.140 6.230 1.00 0.00 O ATOM 0 H TYR A 11 -3.065 4.266 3.611 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.937 4.748 5.771 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -6.251 5.775 3.921 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.980 4.371 2.908 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -7.397 5.281 6.274 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.543 2.590 2.979 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -9.353 4.176 7.259 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.497 1.488 3.966 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.949 1.410 5.645 1.00 0.00 H new ATOM 155 N SER A 12 -4.947 2.121 3.817 1.00 0.00 N ATOM 156 CA SER A 12 -4.834 0.627 3.741 1.00 0.00 C ATOM 157 C SER A 12 -5.517 0.169 2.437 1.00 0.00 C ATOM 158 O SER A 12 -6.731 0.138 2.355 1.00 0.00 O ATOM 159 CB SER A 12 -5.546 -0.052 4.949 1.00 0.00 C ATOM 160 OG SER A 12 -5.375 -1.444 4.714 1.00 0.00 O ATOM 0 H SER A 12 -5.280 2.546 2.952 1.00 0.00 H new ATOM 0 HA SER A 12 -3.782 0.343 3.762 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.099 0.250 5.896 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.601 0.218 4.993 1.00 0.00 H new ATOM 0 HG SER A 12 -4.578 -1.587 4.161 1.00 0.00 H new ATOM 166 N CYS A 13 -4.713 -0.170 1.458 1.00 0.00 N ATOM 167 CA CYS A 13 -5.218 -0.629 0.141 1.00 0.00 C ATOM 168 C CYS A 13 -4.837 -2.095 -0.100 1.00 0.00 C ATOM 169 O CYS A 13 -5.619 -3.001 0.107 1.00 0.00 O ATOM 170 CB CYS A 13 -4.605 0.316 -0.886 1.00 0.00 C ATOM 171 SG CYS A 13 -4.938 2.076 -0.621 1.00 0.00 S ATOM 0 H CYS A 13 -3.696 -0.144 1.528 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.306 -0.600 0.078 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.525 0.165 -0.894 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.973 0.039 -1.874 1.00 0.00 H new HETATM 176 N NH2 A 14 -3.642 -2.370 -0.539 1.00 0.00 N TER 179 NH2 A 14