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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -2.99! K(o=-3!,f=-1.8) USER MOD Single : A 10 HIS : no HE2:sc= -0.847 K(o=-0.85,f=-4.1) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 20:sc= 0.961 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 5.743 -5.725 5.464 1.00 0.00 N ATOM 2 CA GLU A 1 5.163 -4.532 4.793 1.00 0.00 C ATOM 3 C GLU A 1 5.366 -4.683 3.280 1.00 0.00 C ATOM 4 O GLU A 1 6.475 -4.881 2.818 1.00 0.00 O ATOM 5 CB GLU A 1 5.867 -3.251 5.287 1.00 0.00 C ATOM 6 CG GLU A 1 5.200 -2.010 4.653 1.00 0.00 C ATOM 7 CD GLU A 1 5.927 -0.742 5.131 1.00 0.00 C ATOM 8 OE1 GLU A 1 5.594 -0.297 6.218 1.00 0.00 O ATOM 9 OE2 GLU A 1 6.777 -0.288 4.383 1.00 0.00 O ATOM 0 H1 GLU A 1 5.615 -5.641 6.493 1.00 0.00 H new ATOM 0 H2 GLU A 1 5.263 -6.582 5.124 1.00 0.00 H new ATOM 0 H3 GLU A 1 6.758 -5.787 5.245 1.00 0.00 H new ATOM 0 HA GLU A 1 4.101 -4.455 5.026 1.00 0.00 H new ATOM 0 HB2 GLU A 1 5.811 -3.190 6.374 1.00 0.00 H new ATOM 0 HB3 GLU A 1 6.924 -3.281 5.024 1.00 0.00 H new ATOM 0 HG2 GLU A 1 5.239 -2.077 3.566 1.00 0.00 H new ATOM 0 HG3 GLU A 1 4.147 -1.966 4.932 1.00 0.00 H new ATOM 18 N CYS A 2 4.275 -4.582 2.565 1.00 0.00 N ATOM 19 CA CYS A 2 4.294 -4.704 1.071 1.00 0.00 C ATOM 20 C CYS A 2 3.857 -3.435 0.375 1.00 0.00 C ATOM 21 O CYS A 2 4.613 -2.704 -0.237 1.00 0.00 O ATOM 22 CB CYS A 2 3.323 -5.813 0.553 1.00 0.00 C ATOM 23 SG CYS A 2 2.690 -5.607 -1.145 1.00 0.00 S ATOM 0 H CYS A 2 3.350 -4.416 2.961 1.00 0.00 H new ATOM 0 HA CYS A 2 5.333 -4.941 0.841 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.837 -6.772 0.612 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.471 -5.866 1.231 1.00 0.00 H new ATOM 28 N CYS A 3 2.579 -3.272 0.543 1.00 0.00 N ATOM 29 CA CYS A 3 1.806 -2.156 -0.020 1.00 0.00 C ATOM 30 C CYS A 3 0.746 -1.678 0.973 1.00 0.00 C ATOM 31 O CYS A 3 0.276 -0.562 0.875 1.00 0.00 O ATOM 32 CB CYS A 3 1.294 -2.790 -1.304 1.00 0.00 C ATOM 33 SG CYS A 3 0.940 -4.571 -1.138 1.00 0.00 S ATOM 0 H CYS A 3 2.010 -3.919 1.088 1.00 0.00 H new ATOM 0 HA CYS A 3 2.346 -1.231 -0.222 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.387 -2.274 -1.619 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.033 -2.645 -2.092 1.00 0.00 H new ATOM 38 N ASN A 4 0.407 -2.549 1.894 1.00 0.00 N ATOM 39 CA ASN A 4 -0.609 -2.228 2.932 1.00 0.00 C ATOM 40 C ASN A 4 0.023 -2.322 4.344 1.00 0.00 C ATOM 41 O ASN A 4 -0.220 -3.262 5.077 1.00 0.00 O ATOM 42 CB ASN A 4 -1.753 -3.230 2.754 1.00 0.00 C ATOM 43 CG ASN A 4 -3.030 -2.738 3.452 1.00 0.00 C ATOM 44 OD1 ASN A 4 -4.106 -2.776 2.889 1.00 0.00 O ATOM 45 ND2 ASN A 4 -2.968 -2.270 4.671 1.00 0.00 N ATOM 0 H ASN A 4 0.803 -3.486 1.966 1.00 0.00 H new ATOM 0 HA ASN A 4 -0.985 -1.210 2.826 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -1.949 -3.379 1.692 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -1.461 -4.197 3.163 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -3.815 -1.944 5.136 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -2.072 -2.231 5.158 1.00 0.00 H new ATOM 52 N PRO A 5 0.826 -1.344 4.688 1.00 0.00 N ATOM 53 CA PRO A 5 0.993 -0.896 6.100 1.00 0.00 C ATOM 54 C PRO A 5 -0.280 -0.120 6.433 1.00 0.00 C ATOM 55 O PRO A 5 -1.006 -0.399 7.367 1.00 0.00 O ATOM 56 CB PRO A 5 2.222 -0.027 6.106 1.00 0.00 C ATOM 57 CG PRO A 5 2.473 0.400 4.646 1.00 0.00 C ATOM 58 CD PRO A 5 1.678 -0.558 3.746 1.00 0.00 C ATOM 0 HA PRO A 5 1.123 -1.691 6.834 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.076 0.845 6.744 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.079 -0.572 6.502 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.154 1.430 4.487 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.536 0.355 4.410 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.070 -0.011 3.025 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.342 -1.208 3.176 1.00 0.00 H new ATOM 66 N ALA A 6 -0.456 0.852 5.583 1.00 0.00 N ATOM 67 CA ALA A 6 -1.592 1.795 5.618 1.00 0.00 C ATOM 68 C ALA A 6 -1.570 2.520 4.270 1.00 0.00 C ATOM 69 O ALA A 6 -1.652 3.727 4.202 1.00 0.00 O ATOM 70 CB ALA A 6 -1.397 2.775 6.795 1.00 0.00 C ATOM 0 H ALA A 6 0.192 1.035 4.817 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.551 1.300 5.768 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.232 3.475 6.828 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.355 2.217 7.730 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.467 3.326 6.659 1.00 0.00 H new ATOM 76 N CYS A 7 -1.461 1.737 3.222 1.00 0.00 N ATOM 77 CA CYS A 7 -1.413 2.269 1.824 1.00 0.00 C ATOM 78 C CYS A 7 -0.307 3.335 1.754 1.00 0.00 C ATOM 79 O CYS A 7 -0.425 4.343 1.083 1.00 0.00 O ATOM 80 CB CYS A 7 -2.772 2.887 1.474 1.00 0.00 C ATOM 81 SG CYS A 7 -3.033 3.305 -0.265 1.00 0.00 S ATOM 0 H CYS A 7 -1.402 0.720 3.282 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.199 1.471 1.113 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.554 2.192 1.781 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.900 3.792 2.067 1.00 0.00 H new ATOM 86 N GLY A 8 0.746 3.047 2.476 1.00 0.00 N ATOM 87 CA GLY A 8 1.919 3.967 2.541 1.00 0.00 C ATOM 88 C GLY A 8 1.501 5.184 3.379 1.00 0.00 C ATOM 89 O GLY A 8 1.796 6.309 3.025 1.00 0.00 O ATOM 0 H GLY A 8 0.843 2.198 3.033 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.775 3.466 2.992 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.221 4.275 1.540 1.00 0.00 H new ATOM 93 N ARG A 9 0.823 4.894 4.467 1.00 0.00 N ATOM 94 CA ARG A 9 0.316 5.935 5.422 1.00 0.00 C ATOM 95 C ARG A 9 -0.625 6.889 4.660 1.00 0.00 C ATOM 96 O ARG A 9 -0.272 7.984 4.267 1.00 0.00 O ATOM 97 CB ARG A 9 1.538 6.676 6.023 1.00 0.00 C ATOM 98 CG ARG A 9 1.080 7.688 7.097 1.00 0.00 C ATOM 99 CD ARG A 9 2.312 8.396 7.681 1.00 0.00 C ATOM 100 NE ARG A 9 1.840 9.369 8.715 1.00 0.00 N ATOM 101 CZ ARG A 9 2.682 10.122 9.379 1.00 0.00 C ATOM 102 NH1 ARG A 9 3.967 10.042 9.156 1.00 0.00 N ATOM 103 NH2 ARG A 9 2.197 10.947 10.266 1.00 0.00 N ATOM 0 H ARG A 9 0.592 3.939 4.742 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.252 5.491 6.240 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.227 5.956 6.463 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.081 7.195 5.233 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.399 8.418 6.659 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.532 7.175 7.887 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.994 7.670 8.124 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.863 8.913 6.895 1.00 0.00 H new ATOM 0 HE ARG A 9 0.841 9.448 8.907 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.324 9.388 8.459 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.613 10.633 9.679 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.190 10.991 10.425 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.824 11.548 10.801 1.00 0.00 H new ATOM 117 N HIS A 10 -1.819 6.381 4.499 1.00 0.00 N ATOM 118 CA HIS A 10 -2.941 7.070 3.794 1.00 0.00 C ATOM 119 C HIS A 10 -4.246 6.417 4.260 1.00 0.00 C ATOM 120 O HIS A 10 -5.173 7.084 4.678 1.00 0.00 O ATOM 121 CB HIS A 10 -2.806 6.887 2.270 1.00 0.00 C ATOM 122 CG HIS A 10 -1.629 7.701 1.727 1.00 0.00 C ATOM 123 ND1 HIS A 10 -0.437 7.242 1.536 1.00 0.00 N ATOM 124 CD2 HIS A 10 -1.553 9.026 1.337 1.00 0.00 C ATOM 125 CE1 HIS A 10 0.322 8.182 1.071 1.00 0.00 C ATOM 126 NE2 HIS A 10 -0.331 9.309 0.931 1.00 0.00 N ATOM 0 H HIS A 10 -2.074 5.458 4.851 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.927 8.136 4.019 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.662 5.832 2.037 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.727 7.199 1.779 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -0.139 6.285 1.723 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.375 9.726 1.362 1.00 0.00 H new ATOM 0 HE1 HIS A 10 1.366 8.053 0.828 1.00 0.00 H new ATOM 134 N TYR A 11 -4.252 5.111 4.161 1.00 0.00 N ATOM 135 CA TYR A 11 -5.415 4.286 4.555 1.00 0.00 C ATOM 136 C TYR A 11 -5.002 2.811 4.727 1.00 0.00 C ATOM 137 O TYR A 11 -4.685 2.401 5.827 1.00 0.00 O ATOM 138 CB TYR A 11 -6.506 4.448 3.459 1.00 0.00 C ATOM 139 CG TYR A 11 -7.678 3.480 3.709 1.00 0.00 C ATOM 140 CD1 TYR A 11 -8.449 3.577 4.851 1.00 0.00 C ATOM 141 CD2 TYR A 11 -7.971 2.492 2.787 1.00 0.00 C ATOM 142 CE1 TYR A 11 -9.492 2.700 5.067 1.00 0.00 C ATOM 143 CE2 TYR A 11 -9.013 1.617 3.003 1.00 0.00 C ATOM 144 CZ TYR A 11 -9.781 1.717 4.145 1.00 0.00 C ATOM 145 OH TYR A 11 -10.824 0.840 4.361 1.00 0.00 O ATOM 0 H TYR A 11 -3.462 4.571 3.808 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.809 4.616 5.516 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -6.871 5.475 3.452 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.073 4.257 2.477 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -8.234 4.345 5.580 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.377 2.405 1.889 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -10.086 2.784 5.965 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.230 0.849 2.275 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.886 0.214 3.610 1.00 0.00 H new ATOM 155 N SER A 12 -5.020 2.076 3.640 1.00 0.00 N ATOM 156 CA SER A 12 -4.656 0.621 3.618 1.00 0.00 C ATOM 157 C SER A 12 -4.994 0.017 2.239 1.00 0.00 C ATOM 158 O SER A 12 -6.127 -0.344 1.981 1.00 0.00 O ATOM 159 CB SER A 12 -5.441 -0.150 4.730 1.00 0.00 C ATOM 160 OG SER A 12 -6.791 0.276 4.604 1.00 0.00 O ATOM 0 H SER A 12 -5.284 2.443 2.726 1.00 0.00 H new ATOM 0 HA SER A 12 -3.586 0.526 3.805 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.355 -1.228 4.595 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.047 0.080 5.720 1.00 0.00 H new ATOM 0 HG SER A 12 -6.933 0.653 3.711 1.00 0.00 H new ATOM 166 N CYS A 13 -3.996 -0.071 1.392 1.00 0.00 N ATOM 167 CA CYS A 13 -4.165 -0.630 0.026 1.00 0.00 C ATOM 168 C CYS A 13 -3.349 -1.919 -0.118 1.00 0.00 C ATOM 169 O CYS A 13 -3.873 -3.014 -0.121 1.00 0.00 O ATOM 170 CB CYS A 13 -3.705 0.449 -0.945 1.00 0.00 C ATOM 171 SG CYS A 13 -4.528 2.054 -0.796 1.00 0.00 S ATOM 0 H CYS A 13 -3.046 0.233 1.604 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.202 -0.896 -0.179 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.634 0.598 -0.810 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.850 0.082 -1.961 1.00 0.00 H new HETATM 176 N NH2 A 14 -2.056 -1.822 -0.236 1.00 0.00 N TER 179 NH2 A 14