USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 88 hydrogens (9 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 NoAdj-H: A 12 HYP H : A 12 HYP N : A 11 HIS C :(H bumps) USER MOD Set 1.1: A 7 TYR OH : rot 180:sc= 0.0781 USER MOD Set 1.2: A 8 LYS NZ :NH3+ 149:sc= 0.868 (180deg=0.361) USER MOD Set 2.1: A 1 ASN : amide:sc= 1.47 K(o=2.3,f=-1.9!) USER MOD Set 2.2: A 12 HYP OD1 : rot 180:sc= 0.82 USER MOD Single : A 1 ASN N :NH3+ -150:sc= 0.47 (180deg=0.204) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.076) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -1.394 9.726 7.225 1.00 0.00 N ATOM 2 CA ASN A 1 -2.132 9.873 5.947 1.00 0.00 C ATOM 3 C ASN A 1 -2.734 8.541 5.544 1.00 0.00 C ATOM 4 O ASN A 1 -2.443 7.522 6.166 1.00 0.00 O ATOM 5 CB ASN A 1 -1.158 10.344 4.862 1.00 0.00 C ATOM 6 CG ASN A 1 -0.067 9.323 4.601 1.00 0.00 C ATOM 7 OD1 ASN A 1 0.736 9.030 5.483 1.00 0.00 O ATOM 8 ND2 ASN A 1 -0.045 8.764 3.400 1.00 0.00 N ATOM 0 H1 ASN A 1 -1.424 10.624 7.748 1.00 0.00 H new ATOM 0 H2 ASN A 1 -1.835 8.978 7.797 1.00 0.00 H new ATOM 0 H3 ASN A 1 -0.405 9.473 7.028 1.00 0.00 H new ATOM 0 HA ASN A 1 -2.933 10.602 6.069 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -1.706 10.534 3.939 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -0.706 11.289 5.164 1.00 0.00 H new ATOM 0 HD21 ASN A 1 0.659 8.060 3.178 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -0.732 9.038 2.697 1.00 0.00 H new ATOM 17 N GLY A 2 -3.555 8.544 4.501 1.00 0.00 N ATOM 18 CA GLY A 2 -4.152 7.312 4.034 1.00 0.00 C ATOM 19 C GLY A 2 -3.154 6.495 3.243 1.00 0.00 C ATOM 20 O GLY A 2 -2.609 6.972 2.247 1.00 0.00 O ATOM 0 H GLY A 2 -3.816 9.376 3.973 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -4.511 6.732 4.884 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -5.019 7.536 3.412 1.00 0.00 H new ATOM 24 N VAL A 3 -2.900 5.277 3.689 1.00 0.00 N ATOM 25 CA VAL A 3 -1.950 4.407 3.016 1.00 0.00 C ATOM 26 C VAL A 3 -2.680 3.433 2.102 1.00 0.00 C ATOM 27 O VAL A 3 -3.593 2.729 2.532 1.00 0.00 O ATOM 28 CB VAL A 3 -1.092 3.623 4.031 1.00 0.00 C ATOM 29 CG1 VAL A 3 0.013 2.859 3.322 1.00 0.00 C ATOM 30 CG2 VAL A 3 -0.511 4.558 5.081 1.00 0.00 C ATOM 0 H VAL A 3 -3.338 4.868 4.514 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.289 5.036 2.420 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.735 2.902 4.536 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.606 2.313 4.055 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.427 2.156 2.615 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.654 3.559 2.786 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.090 3.984 5.786 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.115 5.306 4.595 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.322 5.054 5.615 1.00 0.00 H new ATOM 40 N CYS A 4 -2.280 3.399 0.841 1.00 0.00 N ATOM 41 CA CYS A 4 -2.899 2.512 -0.128 1.00 0.00 C ATOM 42 C CYS A 4 -2.273 1.121 -0.057 1.00 0.00 C ATOM 43 O CYS A 4 -1.098 0.937 -0.374 1.00 0.00 O ATOM 44 CB CYS A 4 -2.764 3.101 -1.538 1.00 0.00 C ATOM 45 SG CYS A 4 -3.508 4.758 -1.716 1.00 0.00 S ATOM 0 H CYS A 4 -1.528 3.977 0.465 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.959 2.416 0.108 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.707 3.157 -1.799 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.233 2.423 -2.252 1.00 0.00 H new ATOM 50 N CYS A 5 -3.055 0.143 0.371 1.00 0.00 N ATOM 51 CA CYS A 5 -2.567 -1.224 0.485 1.00 0.00 C ATOM 52 C CYS A 5 -3.053 -2.062 -0.693 1.00 0.00 C ATOM 53 O CYS A 5 -4.217 -1.982 -1.082 1.00 0.00 O ATOM 54 CB CYS A 5 -3.017 -1.841 1.811 1.00 0.00 C ATOM 55 SG CYS A 5 -2.463 -0.919 3.286 1.00 0.00 S ATOM 0 H CYS A 5 -4.029 0.269 0.645 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.477 -1.208 0.467 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.105 -1.902 1.821 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.640 -2.862 1.871 1.00 0.00 H new ATOM 60 N GLY A 6 -2.151 -2.848 -1.268 1.00 0.00 N ATOM 61 CA GLY A 6 -2.498 -3.673 -2.406 1.00 0.00 C ATOM 62 C GLY A 6 -2.290 -5.155 -2.154 1.00 0.00 C ATOM 63 O GLY A 6 -2.858 -5.721 -1.219 1.00 0.00 O ATOM 0 H GLY A 6 -1.181 -2.928 -0.963 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.541 -3.498 -2.669 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.898 -3.369 -3.264 1.00 0.00 H new ATOM 67 N TYR A 7 -1.480 -5.781 -3.003 1.00 0.00 N ATOM 68 CA TYR A 7 -1.188 -7.206 -2.912 1.00 0.00 C ATOM 69 C TYR A 7 -0.260 -7.519 -1.739 1.00 0.00 C ATOM 70 O TYR A 7 0.897 -7.901 -1.922 1.00 0.00 O ATOM 71 CB TYR A 7 -0.581 -7.722 -4.225 1.00 0.00 C ATOM 72 CG TYR A 7 -0.304 -9.211 -4.211 1.00 0.00 C ATOM 73 CD1 TYR A 7 -1.299 -10.117 -3.861 1.00 0.00 C ATOM 74 CD2 TYR A 7 0.958 -9.708 -4.517 1.00 0.00 C ATOM 75 CE1 TYR A 7 -1.044 -11.473 -3.819 1.00 0.00 C ATOM 76 CE2 TYR A 7 1.220 -11.063 -4.469 1.00 0.00 C ATOM 77 CZ TYR A 7 0.216 -11.941 -4.122 1.00 0.00 C ATOM 78 OH TYR A 7 0.480 -13.289 -4.052 1.00 0.00 O ATOM 0 H TYR A 7 -1.007 -5.312 -3.775 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.133 -7.721 -2.736 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.260 -7.493 -5.046 1.00 0.00 H new ATOM 0 HB3 TYR A 7 0.349 -7.188 -4.422 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.287 -9.754 -3.618 1.00 0.00 H new ATOM 0 HD2 TYR A 7 1.745 -9.024 -4.797 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -1.829 -12.164 -3.550 1.00 0.00 H new ATOM 0 HE2 TYR A 7 2.207 -11.433 -4.702 1.00 0.00 H new ATOM 0 HH TYR A 7 1.415 -13.452 -4.297 1.00 0.00 H new ATOM 88 N LYS A 8 -0.792 -7.352 -0.540 1.00 0.00 N ATOM 89 CA LYS A 8 -0.056 -7.617 0.701 1.00 0.00 C ATOM 90 C LYS A 8 1.105 -6.644 0.870 1.00 0.00 C ATOM 91 O LYS A 8 2.198 -7.023 1.287 1.00 0.00 O ATOM 92 CB LYS A 8 0.461 -9.063 0.731 1.00 0.00 C ATOM 93 CG LYS A 8 -0.637 -10.114 0.667 1.00 0.00 C ATOM 94 CD LYS A 8 -0.325 -11.188 -0.367 1.00 0.00 C ATOM 95 CE LYS A 8 0.998 -11.885 -0.083 1.00 0.00 C ATOM 96 NZ LYS A 8 1.350 -12.874 -1.142 1.00 0.00 N ATOM 0 H LYS A 8 -1.748 -7.028 -0.391 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.748 -7.475 1.531 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.142 -9.212 -0.107 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.040 -9.212 1.642 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.757 -10.576 1.647 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.585 -9.636 0.421 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.128 -11.925 -0.378 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.292 -10.738 -1.359 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.790 -11.140 -0.005 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.941 -12.391 0.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.384 -12.933 -1.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.971 -13.808 -0.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.940 -12.572 -2.049 1.00 0.00 H new ATOM 110 N LEU A 9 0.849 -5.386 0.550 1.00 0.00 N ATOM 111 CA LEU A 9 1.848 -4.338 0.665 1.00 0.00 C ATOM 112 C LEU A 9 1.156 -2.988 0.739 1.00 0.00 C ATOM 113 O LEU A 9 0.197 -2.738 0.012 1.00 0.00 O ATOM 114 CB LEU A 9 2.840 -4.397 -0.512 1.00 0.00 C ATOM 115 CG LEU A 9 2.220 -4.436 -1.916 1.00 0.00 C ATOM 116 CD1 LEU A 9 2.028 -3.031 -2.472 1.00 0.00 C ATOM 117 CD2 LEU A 9 3.085 -5.266 -2.854 1.00 0.00 C ATOM 0 H LEU A 9 -0.055 -5.064 0.204 1.00 0.00 H new ATOM 0 HA LEU A 9 2.423 -4.486 1.579 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.497 -3.529 -0.451 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.466 -5.280 -0.389 1.00 0.00 H new ATOM 0 HG LEU A 9 1.238 -4.903 -1.839 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.587 -3.091 -3.467 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.366 -2.467 -1.815 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.993 -2.528 -2.532 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.633 -5.284 -3.845 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.080 -4.825 -2.917 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.163 -6.284 -2.472 1.00 0.00 H new ATOM 129 N CYS A 10 1.614 -2.133 1.633 1.00 0.00 N ATOM 130 CA CYS A 10 1.005 -0.825 1.800 1.00 0.00 C ATOM 131 C CYS A 10 1.960 0.282 1.368 1.00 0.00 C ATOM 132 O CYS A 10 3.137 0.286 1.727 1.00 0.00 O ATOM 133 CB CYS A 10 0.567 -0.628 3.252 1.00 0.00 C ATOM 134 SG CYS A 10 -0.710 -1.808 3.805 1.00 0.00 S ATOM 0 H CYS A 10 2.402 -2.318 2.253 1.00 0.00 H new ATOM 0 HA CYS A 10 0.124 -0.772 1.161 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.439 -0.721 3.900 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.187 0.386 3.372 1.00 0.00 H new ATOM 139 N HIS A 11 1.437 1.211 0.585 1.00 0.00 N ATOM 140 CA HIS A 11 2.211 2.332 0.074 1.00 0.00 C ATOM 141 C HIS A 11 1.261 3.458 -0.312 1.00 0.00 C ATOM 142 O HIS A 11 0.309 3.227 -1.048 1.00 0.00 O ATOM 143 CB HIS A 11 3.027 1.885 -1.149 1.00 0.00 C ATOM 144 CG HIS A 11 3.870 2.964 -1.762 1.00 0.00 C ATOM 145 ND1 HIS A 11 4.970 3.515 -1.135 1.00 0.00 N ATOM 146 CD2 HIS A 11 3.764 3.597 -2.956 1.00 0.00 C ATOM 147 CE1 HIS A 11 5.500 4.440 -1.915 1.00 0.00 C ATOM 148 NE2 HIS A 11 4.789 4.508 -3.023 1.00 0.00 N ATOM 0 H HIS A 11 0.462 1.210 0.285 1.00 0.00 H new ATOM 0 HA HIS A 11 2.898 2.686 0.842 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.674 1.058 -0.856 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.343 1.502 -1.906 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.014 3.418 -3.712 1.00 0.00 H new ATOM 0 HE1 HIS A 11 6.369 5.039 -1.684 1.00 0.00 H new ATOM 0 HE2 HIS A 11 4.971 5.137 -3.805 1.00 0.00 H new HETATM 156 N HYP A 12 1.493 4.690 0.175 1.00 0.00 N HETATM 157 CA HYP A 12 0.614 5.814 -0.160 1.00 0.00 C HETATM 158 C HYP A 12 0.514 6.020 -1.662 1.00 0.00 C HETATM 159 O HYP A 12 1.509 5.893 -2.379 1.00 0.00 O HETATM 160 CB HYP A 12 1.268 7.030 0.482 1.00 0.00 C HETATM 161 CG HYP A 12 2.198 6.486 1.514 1.00 0.00 C HETATM 162 CD HYP A 12 2.522 5.062 1.163 1.00 0.00 C HETATM 163 OD1 HYP A 12 1.606 6.500 2.797 1.00 0.00 O HETATM 0 HD23 HYP A 12 2.483 4.417 2.041 1.00 0.00 H new HETATM 0 HD22 HYP A 12 3.525 4.973 0.746 1.00 0.00 H new HETATM 0 HG HYP A 12 3.093 7.107 1.533 1.00 0.00 H new HETATM 0 HD1 HYP A 12 2.237 6.137 3.453 1.00 0.00 H new HETATM 0 HB3 HYP A 12 1.806 7.622 -0.258 1.00 0.00 H new HETATM 0 HB2 HYP A 12 0.522 7.685 0.932 1.00 0.00 H new HETATM 0 HA HYP A 12 -0.401 5.638 0.196 1.00 0.00 H new ATOM 171 N CYS A 13 -0.683 6.330 -2.125 1.00 0.00 N ATOM 172 CA CYS A 13 -0.924 6.550 -3.542 1.00 0.00 C ATOM 173 C CYS A 13 -0.183 7.791 -4.028 1.00 0.00 C ATOM 174 O CYS A 13 -0.519 8.915 -3.656 1.00 0.00 O ATOM 175 CB CYS A 13 -2.423 6.696 -3.820 1.00 0.00 C ATOM 176 SG CYS A 13 -3.375 5.141 -3.705 1.00 0.00 S ATOM 0 H CYS A 13 -1.510 6.436 -1.537 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.549 5.682 -4.085 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.841 7.415 -3.116 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.555 7.114 -4.818 1.00 0.00 H new HETATM 181 N NH2 A 14 0.831 7.588 -4.855 1.00 0.00 N TER 184 NH2 A 14