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+ 151:sc= -1.94! (180deg=-3.54!) USER MOD Single : A 4 ASN : amide:sc= -0.269 X(o=-0.27,f=-0.28) USER MOD Single : A 10 HIS : no HD1:sc= -2.52 K(o=-2.5,f=-7.1!) USER MOD Single : A 11 TYR OH : rot 120:sc= 1.25 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.730 3.103 5.439 1.00 0.00 N ATOM 2 CA GLU A 1 -5.287 2.755 5.291 1.00 0.00 C ATOM 3 C GLU A 1 -5.119 1.515 4.407 1.00 0.00 C ATOM 4 O GLU A 1 -6.068 0.805 4.135 1.00 0.00 O ATOM 5 CB GLU A 1 -4.644 2.465 6.679 1.00 0.00 C ATOM 6 CG GLU A 1 -5.215 1.187 7.360 1.00 0.00 C ATOM 7 CD GLU A 1 -6.736 1.296 7.568 1.00 0.00 C ATOM 8 OE1 GLU A 1 -7.115 2.073 8.429 1.00 0.00 O ATOM 9 OE2 GLU A 1 -7.433 0.596 6.851 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.882 3.572 6.355 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.013 3.744 4.670 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.302 2.236 5.395 1.00 0.00 H new ATOM 0 HA GLU A 1 -4.790 3.608 4.828 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -3.566 2.355 6.558 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -4.805 3.321 7.334 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -4.991 0.315 6.746 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -4.724 1.035 8.321 1.00 0.00 H new ATOM 18 N CYS A 2 -3.895 1.306 3.993 1.00 0.00 N ATOM 19 CA CYS A 2 -3.548 0.140 3.122 1.00 0.00 C ATOM 20 C CYS A 2 -2.482 -0.664 3.881 1.00 0.00 C ATOM 21 O CYS A 2 -1.866 -0.146 4.797 1.00 0.00 O ATOM 22 CB CYS A 2 -3.015 0.686 1.809 1.00 0.00 C ATOM 23 SG CYS A 2 -3.094 -0.330 0.315 1.00 0.00 S ATOM 0 H CYS A 2 -3.105 1.907 4.227 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.399 -0.504 2.900 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.550 1.612 1.601 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.970 0.951 1.967 1.00 0.00 H new ATOM 28 N CYS A 3 -2.283 -1.899 3.489 1.00 0.00 N ATOM 29 CA CYS A 3 -1.262 -2.742 4.192 1.00 0.00 C ATOM 30 C CYS A 3 -0.806 -3.951 3.358 1.00 0.00 C ATOM 31 O CYS A 3 -0.962 -5.093 3.746 1.00 0.00 O ATOM 32 CB CYS A 3 -1.886 -3.194 5.530 1.00 0.00 C ATOM 33 SG CYS A 3 -0.742 -3.831 6.774 1.00 0.00 S ATOM 0 H CYS A 3 -2.776 -2.357 2.722 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.361 -2.152 4.357 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.422 -2.348 5.960 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.626 -3.966 5.319 1.00 0.00 H new ATOM 38 N ASN A 4 -0.249 -3.637 2.219 1.00 0.00 N ATOM 39 CA ASN A 4 0.264 -4.680 1.268 1.00 0.00 C ATOM 40 C ASN A 4 1.634 -4.252 0.700 1.00 0.00 C ATOM 41 O ASN A 4 2.041 -3.121 0.879 1.00 0.00 O ATOM 42 CB ASN A 4 -0.760 -4.849 0.123 1.00 0.00 C ATOM 43 CG ASN A 4 -2.087 -5.384 0.681 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.409 -6.546 0.532 1.00 0.00 O ATOM 45 ND2 ASN A 4 -2.885 -4.579 1.328 1.00 0.00 N ATOM 0 H ASN A 4 -0.123 -2.678 1.896 1.00 0.00 H new ATOM 0 HA ASN A 4 0.392 -5.628 1.791 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.924 -3.893 -0.374 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.369 -5.535 -0.628 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -3.768 -4.928 1.702 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -2.626 -3.601 1.460 1.00 0.00 H new ATOM 52 N PRO A 5 2.318 -5.157 0.032 1.00 0.00 N ATOM 53 CA PRO A 5 3.488 -4.806 -0.828 1.00 0.00 C ATOM 54 C PRO A 5 2.957 -3.960 -1.992 1.00 0.00 C ATOM 55 O PRO A 5 3.648 -3.120 -2.536 1.00 0.00 O ATOM 56 CB PRO A 5 4.093 -6.136 -1.281 1.00 0.00 C ATOM 57 CG PRO A 5 3.268 -7.260 -0.623 1.00 0.00 C ATOM 58 CD PRO A 5 2.035 -6.620 0.032 1.00 0.00 C ATOM 0 HA PRO A 5 4.260 -4.225 -0.324 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.063 -6.222 -2.367 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.140 -6.203 -0.985 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.965 -7.997 -1.367 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.866 -7.786 0.122 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.128 -6.847 -0.528 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.887 -6.994 1.045 1.00 0.00 H new ATOM 66 N ALA A 6 1.718 -4.236 -2.319 1.00 0.00 N ATOM 67 CA ALA A 6 1.017 -3.519 -3.427 1.00 0.00 C ATOM 68 C ALA A 6 0.745 -2.080 -2.966 1.00 0.00 C ATOM 69 O ALA A 6 0.686 -1.167 -3.766 1.00 0.00 O ATOM 70 CB ALA A 6 -0.301 -4.239 -3.729 1.00 0.00 C ATOM 0 H ALA A 6 1.152 -4.945 -1.853 1.00 0.00 H new ATOM 0 HA ALA A 6 1.626 -3.506 -4.331 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.821 -3.723 -4.537 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.094 -5.266 -4.028 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.928 -4.240 -2.837 1.00 0.00 H new ATOM 76 N CYS A 7 0.591 -1.938 -1.671 1.00 0.00 N ATOM 77 CA CYS A 7 0.324 -0.610 -1.058 1.00 0.00 C ATOM 78 C CYS A 7 1.587 0.253 -1.031 1.00 0.00 C ATOM 79 O CYS A 7 1.539 1.350 -0.517 1.00 0.00 O ATOM 80 CB CYS A 7 -0.161 -0.809 0.356 1.00 0.00 C ATOM 81 SG CYS A 7 -1.685 -1.732 0.641 1.00 0.00 S ATOM 0 H CYS A 7 0.641 -2.708 -1.004 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.431 -0.101 -1.658 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.634 -1.310 0.908 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.286 0.178 0.802 1.00 0.00 H new ATOM 86 N GLY A 8 2.671 -0.252 -1.572 1.00 0.00 N ATOM 87 CA GLY A 8 3.967 0.506 -1.603 1.00 0.00 C ATOM 88 C GLY A 8 3.789 2.012 -1.880 1.00 0.00 C ATOM 89 O GLY A 8 4.549 2.831 -1.401 1.00 0.00 O ATOM 0 H GLY A 8 2.714 -1.176 -2.002 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.477 0.378 -0.648 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.612 0.077 -2.370 1.00 0.00 H new ATOM 93 N ARG A 9 2.776 2.313 -2.651 1.00 0.00 N ATOM 94 CA ARG A 9 2.441 3.714 -3.029 1.00 0.00 C ATOM 95 C ARG A 9 1.654 4.461 -1.935 1.00 0.00 C ATOM 96 O ARG A 9 1.940 5.608 -1.649 1.00 0.00 O ATOM 97 CB ARG A 9 1.616 3.656 -4.316 1.00 0.00 C ATOM 98 CG ARG A 9 2.381 2.983 -5.462 1.00 0.00 C ATOM 99 CD ARG A 9 3.531 3.881 -5.904 1.00 0.00 C ATOM 100 NE ARG A 9 4.231 3.225 -7.050 1.00 0.00 N ATOM 101 CZ ARG A 9 5.293 3.761 -7.600 1.00 0.00 C ATOM 102 NH1 ARG A 9 5.771 4.893 -7.156 1.00 0.00 N ATOM 103 NH2 ARG A 9 5.852 3.132 -8.596 1.00 0.00 N ATOM 0 H ARG A 9 2.145 1.616 -3.047 1.00 0.00 H new ATOM 0 HA ARG A 9 3.369 4.269 -3.167 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.691 3.111 -4.129 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.336 4.667 -4.612 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.765 2.016 -5.138 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.710 2.795 -6.300 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.155 4.860 -6.200 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.224 4.042 -5.079 1.00 0.00 H new ATOM 0 HE ARG A 9 3.874 2.341 -7.412 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.317 5.367 -6.375 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.598 5.303 -7.590 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.461 2.249 -8.925 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.680 3.523 -9.046 1.00 0.00 H new ATOM 117 N HIS A 10 0.691 3.781 -1.364 1.00 0.00 N ATOM 118 CA HIS A 10 -0.171 4.372 -0.286 1.00 0.00 C ATOM 119 C HIS A 10 -0.293 3.493 0.977 1.00 0.00 C ATOM 120 O HIS A 10 -1.356 3.344 1.551 1.00 0.00 O ATOM 121 CB HIS A 10 -1.562 4.637 -0.912 1.00 0.00 C ATOM 122 CG HIS A 10 -2.166 3.335 -1.459 1.00 0.00 C ATOM 123 ND1 HIS A 10 -1.596 2.549 -2.314 1.00 0.00 N ATOM 124 CD2 HIS A 10 -3.381 2.727 -1.196 1.00 0.00 C ATOM 125 CE1 HIS A 10 -2.370 1.543 -2.566 1.00 0.00 C ATOM 126 NE2 HIS A 10 -3.491 1.613 -1.893 1.00 0.00 N ATOM 0 H HIS A 10 0.459 2.817 -1.604 1.00 0.00 H new ATOM 0 HA HIS A 10 0.297 5.291 0.067 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.228 5.067 -0.163 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.472 5.368 -1.715 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.130 3.109 -0.518 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.122 0.743 -3.248 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.271 0.956 -1.905 1.00 0.00 H new ATOM 134 N TYR A 11 0.824 2.942 1.366 1.00 0.00 N ATOM 135 CA TYR A 11 0.901 2.058 2.576 1.00 0.00 C ATOM 136 C TYR A 11 0.713 2.903 3.830 1.00 0.00 C ATOM 137 O TYR A 11 0.966 4.092 3.823 1.00 0.00 O ATOM 138 CB TYR A 11 2.267 1.383 2.579 1.00 0.00 C ATOM 139 CG TYR A 11 2.558 0.516 3.813 1.00 0.00 C ATOM 140 CD1 TYR A 11 3.117 1.079 4.944 1.00 0.00 C ATOM 141 CD2 TYR A 11 2.286 -0.838 3.801 1.00 0.00 C ATOM 142 CE1 TYR A 11 3.401 0.301 6.046 1.00 0.00 C ATOM 143 CE2 TYR A 11 2.571 -1.614 4.903 1.00 0.00 C ATOM 144 CZ TYR A 11 3.132 -1.050 6.033 1.00 0.00 C ATOM 145 OH TYR A 11 3.420 -1.832 7.134 1.00 0.00 O ATOM 0 H TYR A 11 1.714 3.069 0.885 1.00 0.00 H new ATOM 0 HA TYR A 11 0.119 1.299 2.556 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.350 0.761 1.688 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.036 2.152 2.504 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.333 2.137 4.965 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.848 -1.291 2.924 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.837 0.753 6.925 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.354 -2.672 4.884 1.00 0.00 H new ATOM 0 HH TYR A 11 2.596 -2.244 7.468 1.00 0.00 H new ATOM 155 N SER A 12 0.278 2.236 4.867 1.00 0.00 N ATOM 156 CA SER A 12 0.038 2.925 6.171 1.00 0.00 C ATOM 157 C SER A 12 -0.328 1.903 7.258 1.00 0.00 C ATOM 158 O SER A 12 -1.445 1.872 7.742 1.00 0.00 O ATOM 159 CB SER A 12 -1.106 3.951 5.969 1.00 0.00 C ATOM 160 OG SER A 12 -1.229 4.621 7.216 1.00 0.00 O ATOM 0 H SER A 12 0.077 1.236 4.867 1.00 0.00 H new ATOM 0 HA SER A 12 0.942 3.439 6.498 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.870 4.651 5.167 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.037 3.454 5.695 1.00 0.00 H new ATOM 0 HG SER A 12 -1.941 5.292 7.158 1.00 0.00 H new ATOM 166 N CYS A 13 0.631 1.085 7.612 1.00 0.00 N ATOM 167 CA CYS A 13 0.379 0.052 8.663 1.00 0.00 C ATOM 168 C CYS A 13 1.707 -0.443 9.256 1.00 0.00 C ATOM 169 O CYS A 13 1.821 -1.545 9.755 1.00 0.00 O ATOM 170 CB CYS A 13 -0.397 -1.106 8.020 1.00 0.00 C ATOM 171 SG CYS A 13 0.485 -2.236 6.920 1.00 0.00 S ATOM 0 H CYS A 13 1.573 1.087 7.221 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.205 0.479 9.478 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.832 -1.700 8.824 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.226 -0.676 7.457 1.00 0.00 H new HETATM 176 N NH2 A 14 2.744 0.349 9.222 1.00 0.00 N TER 179 NH2 A 14