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 Set 1.1: A 1 GLU N :NH3+ -128:sc= -2.59 (180deg=-2.85!) USER MOD Set 1.2: A 4 ASN : amide:sc= -2.46 K(o=-5,f=-10!) USER MOD Single : A 10 HIS :FLIP no HD1:sc= -0.613 F(o=-1.4,f=-0.61) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.982 1.868 0.766 1.00 0.00 N ATOM 2 CA GLU A 1 -6.355 2.754 1.789 1.00 0.00 C ATOM 3 C GLU A 1 -6.258 2.083 3.159 1.00 0.00 C ATOM 4 O GLU A 1 -7.009 1.181 3.474 1.00 0.00 O ATOM 5 CB GLU A 1 -7.172 4.056 1.929 1.00 0.00 C ATOM 6 CG GLU A 1 -6.776 5.038 0.816 1.00 0.00 C ATOM 7 CD GLU A 1 -7.100 4.449 -0.570 1.00 0.00 C ATOM 8 OE1 GLU A 1 -8.265 4.510 -0.928 1.00 0.00 O ATOM 9 OE2 GLU A 1 -6.165 3.969 -1.191 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.369 1.817 -0.072 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.106 0.914 1.162 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.909 2.254 0.494 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.343 2.970 1.445 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -8.238 3.836 1.871 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -6.992 4.506 2.905 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -7.307 5.980 0.950 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -5.711 5.260 0.882 1.00 0.00 H new ATOM 18 N CYS A 2 -5.307 2.577 3.914 1.00 0.00 N ATOM 19 CA CYS A 2 -5.015 2.089 5.298 1.00 0.00 C ATOM 20 C CYS A 2 -4.708 0.596 5.331 1.00 0.00 C ATOM 21 O CYS A 2 -5.613 -0.216 5.403 1.00 0.00 O ATOM 22 CB CYS A 2 -6.222 2.397 6.215 1.00 0.00 C ATOM 23 SG CYS A 2 -6.308 4.076 6.891 1.00 0.00 S ATOM 0 H CYS A 2 -4.694 3.334 3.611 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.126 2.610 5.654 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.136 2.207 5.653 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.208 1.693 7.047 1.00 0.00 H new ATOM 28 N CYS A 3 -3.430 0.297 5.282 1.00 0.00 N ATOM 29 CA CYS A 3 -2.940 -1.115 5.299 1.00 0.00 C ATOM 30 C CYS A 3 -3.892 -2.021 4.512 1.00 0.00 C ATOM 31 O CYS A 3 -4.469 -2.950 5.045 1.00 0.00 O ATOM 32 CB CYS A 3 -2.826 -1.610 6.762 1.00 0.00 C ATOM 33 SG CYS A 3 -1.458 -1.015 7.784 1.00 0.00 S ATOM 0 H CYS A 3 -2.688 0.995 5.230 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.958 -1.153 4.828 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.754 -1.350 7.271 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.770 -2.698 6.738 1.00 0.00 H new ATOM 38 N ASN A 4 -4.021 -1.697 3.253 1.00 0.00 N ATOM 39 CA ASN A 4 -4.906 -2.466 2.350 1.00 0.00 C ATOM 40 C ASN A 4 -4.159 -3.345 1.321 1.00 0.00 C ATOM 41 O ASN A 4 -3.537 -2.818 0.419 1.00 0.00 O ATOM 42 CB ASN A 4 -5.801 -1.501 1.614 1.00 0.00 C ATOM 43 CG ASN A 4 -5.014 -0.314 1.024 1.00 0.00 C ATOM 44 OD1 ASN A 4 -4.417 0.479 1.723 1.00 0.00 O ATOM 45 ND2 ASN A 4 -4.991 -0.157 -0.272 1.00 0.00 N ATOM 0 H ASN A 4 -3.538 -0.915 2.810 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.472 -3.152 2.981 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.318 -2.027 0.812 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -6.566 -1.126 2.294 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -4.477 0.623 -0.682 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -5.487 -0.814 -0.874 1.00 0.00 H new ATOM 52 N PRO A 5 -4.239 -4.645 1.461 1.00 0.00 N ATOM 53 CA PRO A 5 -5.049 -5.349 2.491 1.00 0.00 C ATOM 54 C PRO A 5 -4.300 -5.450 3.837 1.00 0.00 C ATOM 55 O PRO A 5 -4.909 -5.767 4.840 1.00 0.00 O ATOM 56 CB PRO A 5 -5.341 -6.705 1.884 1.00 0.00 C ATOM 57 CG PRO A 5 -4.211 -6.964 0.862 1.00 0.00 C ATOM 58 CD PRO A 5 -3.516 -5.612 0.583 1.00 0.00 C ATOM 0 HA PRO A 5 -5.967 -4.814 2.734 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -5.360 -7.480 2.650 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.317 -6.713 1.398 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.497 -7.688 1.255 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -4.616 -7.384 -0.059 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -2.454 -5.652 0.824 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.594 -5.332 -0.468 1.00 0.00 H new ATOM 66 N ALA A 6 -3.012 -5.179 3.827 1.00 0.00 N ATOM 67 CA ALA A 6 -2.200 -5.254 5.091 1.00 0.00 C ATOM 68 C ALA A 6 -0.847 -4.514 4.978 1.00 0.00 C ATOM 69 O ALA A 6 0.202 -5.074 5.238 1.00 0.00 O ATOM 70 CB ALA A 6 -1.968 -6.738 5.413 1.00 0.00 C ATOM 0 H ALA A 6 -2.486 -4.908 2.996 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.752 -4.758 5.889 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.380 -6.824 6.327 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.928 -7.235 5.551 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.430 -7.209 4.590 1.00 0.00 H new ATOM 76 N CYS A 7 -0.923 -3.265 4.593 1.00 0.00 N ATOM 77 CA CYS A 7 0.287 -2.390 4.427 1.00 0.00 C ATOM 78 C CYS A 7 1.456 -3.068 3.693 1.00 0.00 C ATOM 79 O CYS A 7 2.610 -2.920 4.050 1.00 0.00 O ATOM 80 CB CYS A 7 0.743 -1.884 5.840 1.00 0.00 C ATOM 81 SG CYS A 7 -0.098 -0.392 6.428 1.00 0.00 S ATOM 0 H CYS A 7 -1.803 -2.797 4.379 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.006 -1.555 3.791 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.582 -2.683 6.564 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.815 -1.691 5.811 1.00 0.00 H new ATOM 86 N GLY A 8 1.098 -3.804 2.667 1.00 0.00 N ATOM 87 CA GLY A 8 2.099 -4.533 1.831 1.00 0.00 C ATOM 88 C GLY A 8 3.159 -3.544 1.368 1.00 0.00 C ATOM 89 O GLY A 8 4.334 -3.710 1.631 1.00 0.00 O ATOM 0 H GLY A 8 0.131 -3.931 2.369 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.558 -5.337 2.406 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.611 -4.994 0.972 1.00 0.00 H new ATOM 93 N ARG A 9 2.683 -2.536 0.688 1.00 0.00 N ATOM 94 CA ARG A 9 3.587 -1.476 0.159 1.00 0.00 C ATOM 95 C ARG A 9 3.521 -0.266 1.096 1.00 0.00 C ATOM 96 O ARG A 9 3.995 0.793 0.732 1.00 0.00 O ATOM 97 CB ARG A 9 3.119 -1.054 -1.233 1.00 0.00 C ATOM 98 CG ARG A 9 2.743 -2.275 -2.128 1.00 0.00 C ATOM 99 CD ARG A 9 3.970 -3.142 -2.499 1.00 0.00 C ATOM 100 NE ARG A 9 4.394 -3.990 -1.341 1.00 0.00 N ATOM 101 CZ ARG A 9 3.885 -5.183 -1.139 1.00 0.00 C ATOM 102 NH1 ARG A 9 2.974 -5.670 -1.939 1.00 0.00 N ATOM 103 NH2 ARG A 9 4.315 -5.872 -0.118 1.00 0.00 N ATOM 0 H ARG A 9 1.695 -2.401 0.474 1.00 0.00 H new ATOM 0 HA ARG A 9 4.607 -1.855 0.100 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.255 -0.396 -1.139 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.907 -0.479 -1.720 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.012 -2.892 -1.606 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.266 -1.918 -3.041 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.727 -3.777 -3.351 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.795 -2.499 -2.806 1.00 0.00 H new ATOM 0 HE ARG A 9 5.096 -3.632 -0.693 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.648 -5.121 -2.735 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.589 -6.599 -1.768 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.028 -5.481 0.498 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.938 -6.802 0.065 1.00 0.00 H new ATOM 117 N HIS A 10 2.940 -0.454 2.263 1.00 0.00 N ATOM 118 CA HIS A 10 2.813 0.661 3.253 1.00 0.00 C ATOM 119 C HIS A 10 2.018 1.764 2.526 1.00 0.00 C ATOM 120 O HIS A 10 2.534 2.760 2.057 1.00 0.00 O ATOM 121 CB HIS A 10 4.271 1.078 3.673 1.00 0.00 C ATOM 122 CG HIS A 10 4.326 2.501 4.225 1.00 0.00 C ATOM 123 ND1 HIS A 10 4.642 3.665 3.557 1.00 0.00 N flip ATOM 124 CD2 HIS A 10 4.084 2.872 5.438 1.00 0.00 C flip ATOM 125 CE1 HIS A 10 4.580 4.692 4.383 1.00 0.00 C flip ATOM 126 NE2 HIS A 10 4.233 4.156 5.529 1.00 0.00 N flip ATOM 0 H HIS A 10 2.546 -1.343 2.571 1.00 0.00 H new ATOM 0 HA HIS A 10 2.286 0.411 4.174 1.00 0.00 H new ATOM 0 HB2 HIS A 10 4.643 0.383 4.426 1.00 0.00 H new ATOM 0 HB3 HIS A 10 4.933 0.999 2.811 1.00 0.00 H new ATOM 0 HD2 HIS A 10 3.802 2.216 6.248 1.00 0.00 H new ATOM 0 HE1 HIS A 10 4.771 5.733 4.166 1.00 0.00 H new ATOM 0 HE2 HIS A 10 4.097 4.687 6.389 1.00 0.00 H new ATOM 134 N TYR A 11 0.739 1.512 2.459 1.00 0.00 N ATOM 135 CA TYR A 11 -0.206 2.442 1.793 1.00 0.00 C ATOM 136 C TYR A 11 -0.427 3.727 2.605 1.00 0.00 C ATOM 137 O TYR A 11 -0.191 3.760 3.798 1.00 0.00 O ATOM 138 CB TYR A 11 -1.532 1.688 1.581 1.00 0.00 C ATOM 139 CG TYR A 11 -1.211 0.281 1.042 1.00 0.00 C ATOM 140 CD1 TYR A 11 -0.731 0.089 -0.240 1.00 0.00 C ATOM 141 CD2 TYR A 11 -1.387 -0.818 1.850 1.00 0.00 C ATOM 142 CE1 TYR A 11 -0.435 -1.178 -0.696 1.00 0.00 C ATOM 143 CE2 TYR A 11 -1.094 -2.081 1.397 1.00 0.00 C ATOM 144 CZ TYR A 11 -0.614 -2.274 0.121 1.00 0.00 C ATOM 145 OH TYR A 11 -0.315 -3.543 -0.327 1.00 0.00 O ATOM 0 H TYR A 11 0.302 0.677 2.850 1.00 0.00 H new ATOM 0 HA TYR A 11 0.212 2.760 0.838 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.083 1.618 2.519 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.167 2.228 0.878 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.587 0.939 -0.890 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.761 -0.686 2.855 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.060 -1.313 -1.700 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.241 -2.930 2.047 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.502 -4.193 0.382 1.00 0.00 H new ATOM 155 N SER A 12 -0.880 4.742 1.913 1.00 0.00 N ATOM 156 CA SER A 12 -1.148 6.073 2.547 1.00 0.00 C ATOM 157 C SER A 12 -2.639 6.203 2.887 1.00 0.00 C ATOM 158 O SER A 12 -3.483 5.936 2.052 1.00 0.00 O ATOM 159 CB SER A 12 -0.722 7.176 1.561 1.00 0.00 C ATOM 160 OG SER A 12 -0.969 8.393 2.254 1.00 0.00 O ATOM 0 H SER A 12 -1.080 4.705 0.914 1.00 0.00 H new ATOM 0 HA SER A 12 -0.581 6.169 3.473 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.329 7.081 1.290 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.296 7.123 0.636 1.00 0.00 H new ATOM 0 HG SER A 12 -0.718 9.150 1.685 1.00 0.00 H new ATOM 166 N CYS A 13 -2.901 6.614 4.105 1.00 0.00 N ATOM 167 CA CYS A 13 -4.291 6.797 4.613 1.00 0.00 C ATOM 168 C CYS A 13 -4.262 7.355 6.039 1.00 0.00 C ATOM 169 O CYS A 13 -5.002 8.252 6.392 1.00 0.00 O ATOM 170 CB CYS A 13 -4.995 5.444 4.595 1.00 0.00 C ATOM 171 SG CYS A 13 -6.658 5.245 5.282 1.00 0.00 S ATOM 0 H CYS A 13 -2.178 6.837 4.790 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.827 7.504 3.979 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.039 5.122 3.555 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.348 4.741 5.119 1.00 0.00 H new HETATM 176 N NH2 A 14 -3.415 6.849 6.894 1.00 0.00 N TER 179 NH2 A 14