USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 92 hydrogens (7 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 1 ASN H1 : A 1 ASN N : A 15 GLY C :(NH2R) USER MOD NoAdj-H: A 1 ASN H2 : A 1 ASN N : A 15 GLY C :(NH2R) 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 USER MOD Set 1.2: A 11 HIS :FLIP no HE2:sc= -0.0123 F(o=-0.6,f=-0.012) USER MOD Single : A 1 ASN : amide:sc= -1.55 K(o=-1.6,f=-9.8!) USER MOD Single : A 1 ASN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 8.184 -1.297 -6.275 1.00 0.00 N ATOM 2 CA ASN A 1 8.007 -2.393 -7.216 1.00 0.00 C ATOM 3 C ASN A 1 6.548 -2.529 -7.632 1.00 0.00 C ATOM 4 O ASN A 1 6.241 -2.649 -8.814 1.00 0.00 O ATOM 5 CB ASN A 1 8.517 -3.715 -6.620 1.00 0.00 C ATOM 6 CG ASN A 1 8.293 -3.824 -5.119 1.00 0.00 C ATOM 7 OD1 ASN A 1 7.188 -3.611 -4.617 1.00 0.00 O ATOM 8 ND2 ASN A 1 9.347 -4.156 -4.391 1.00 0.00 N ATOM 0 H3 ASN A 1 9.187 -1.227 -6.008 1.00 0.00 H new ATOM 0 HA ASN A 1 8.596 -2.164 -8.104 1.00 0.00 H new ATOM 0 HB2 ASN A 1 8.017 -4.546 -7.116 1.00 0.00 H new ATOM 0 HB3 ASN A 1 9.582 -3.813 -6.830 1.00 0.00 H new ATOM 0 HD21 ASN A 1 9.260 -4.243 -3.378 1.00 0.00 H new ATOM 0 HD22 ASN A 1 10.246 -4.325 -4.842 1.00 0.00 H new ATOM 15 N GLY A 2 5.651 -2.499 -6.659 1.00 0.00 N ATOM 16 CA GLY A 2 4.239 -2.613 -6.951 1.00 0.00 C ATOM 17 C GLY A 2 3.395 -1.952 -5.889 1.00 0.00 C ATOM 18 O GLY A 2 3.924 -1.259 -5.016 1.00 0.00 O ATOM 0 H GLY A 2 5.877 -2.397 -5.670 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.029 -2.157 -7.919 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.967 -3.666 -7.029 1.00 0.00 H new ATOM 22 N VAL A 3 2.088 -2.164 -5.954 1.00 0.00 N ATOM 23 CA VAL A 3 1.172 -1.583 -4.985 1.00 0.00 C ATOM 24 C VAL A 3 0.659 -2.650 -4.028 1.00 0.00 C ATOM 25 O VAL A 3 0.279 -3.744 -4.446 1.00 0.00 O ATOM 26 CB VAL A 3 -0.028 -0.899 -5.671 1.00 0.00 C ATOM 27 CG1 VAL A 3 -0.846 -0.101 -4.666 1.00 0.00 C ATOM 28 CG2 VAL A 3 0.436 -0.006 -6.814 1.00 0.00 C ATOM 0 H VAL A 3 1.638 -2.735 -6.669 1.00 0.00 H new ATOM 0 HA VAL A 3 1.730 -0.828 -4.431 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.666 -1.679 -6.086 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.686 0.372 -5.174 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.220 -0.768 -3.890 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.218 0.666 -4.213 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.429 0.465 -7.282 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.103 0.764 -6.426 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.966 -0.607 -7.553 1.00 0.00 H new ATOM 38 N CYS A 4 0.647 -2.318 -2.754 1.00 0.00 N ATOM 39 CA CYS A 4 0.181 -3.223 -1.718 1.00 0.00 C ATOM 40 C CYS A 4 -0.811 -2.502 -0.812 1.00 0.00 C ATOM 41 O CYS A 4 -0.603 -1.343 -0.451 1.00 0.00 O ATOM 42 CB CYS A 4 1.361 -3.748 -0.888 1.00 0.00 C ATOM 43 SG CYS A 4 2.448 -4.926 -1.764 1.00 0.00 S ATOM 0 H CYS A 4 0.960 -1.412 -2.405 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.313 -4.071 -2.192 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.960 -2.900 -0.557 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.971 -4.232 0.007 1.00 0.00 H new ATOM 48 N CYS A 5 -1.885 -3.180 -0.452 1.00 0.00 N ATOM 49 CA CYS A 5 -2.898 -2.593 0.404 1.00 0.00 C ATOM 50 C CYS A 5 -2.746 -3.136 1.815 1.00 0.00 C ATOM 51 O CYS A 5 -2.771 -4.345 2.031 1.00 0.00 O ATOM 52 CB CYS A 5 -4.292 -2.899 -0.144 1.00 0.00 C ATOM 53 SG CYS A 5 -4.486 -2.517 -1.919 1.00 0.00 S ATOM 0 H CYS A 5 -2.078 -4.139 -0.740 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.771 -1.511 0.427 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.512 -3.954 0.017 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.028 -2.330 0.423 1.00 0.00 H new ATOM 58 N GLY A 6 -2.556 -2.236 2.764 1.00 0.00 N ATOM 59 CA GLY A 6 -2.369 -2.643 4.144 1.00 0.00 C ATOM 60 C GLY A 6 -3.471 -2.162 5.067 1.00 0.00 C ATOM 61 O GLY A 6 -4.548 -2.751 5.120 1.00 0.00 O ATOM 0 H GLY A 6 -2.527 -1.229 2.606 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.315 -3.731 4.190 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.413 -2.261 4.502 1.00 0.00 H new ATOM 65 N TYR A 7 -3.182 -1.092 5.800 1.00 0.00 N ATOM 66 CA TYR A 7 -4.122 -0.499 6.756 1.00 0.00 C ATOM 67 C TYR A 7 -5.294 0.204 6.065 1.00 0.00 C ATOM 68 O TYR A 7 -5.547 1.386 6.295 1.00 0.00 O ATOM 69 CB TYR A 7 -3.376 0.474 7.684 1.00 0.00 C ATOM 70 CG TYR A 7 -2.303 1.304 6.997 1.00 0.00 C ATOM 71 CD1 TYR A 7 -2.595 2.100 5.894 1.00 0.00 C ATOM 72 CD2 TYR A 7 -0.991 1.289 7.459 1.00 0.00 C ATOM 73 CE1 TYR A 7 -1.616 2.853 5.274 1.00 0.00 C ATOM 74 CE2 TYR A 7 -0.008 2.039 6.844 1.00 0.00 C ATOM 75 CZ TYR A 7 -0.325 2.819 5.753 1.00 0.00 C ATOM 76 OH TYR A 7 0.654 3.568 5.136 1.00 0.00 O ATOM 0 H TYR A 7 -2.286 -0.607 5.751 1.00 0.00 H new ATOM 0 HA TYR A 7 -4.548 -1.310 7.346 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -4.101 1.147 8.142 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.916 -0.095 8.492 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.606 2.130 5.515 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.737 0.680 8.314 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -1.862 3.465 4.419 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.005 2.014 7.217 1.00 0.00 H new ATOM 0 HH TYR A 7 1.508 3.433 5.597 1.00 0.00 H new ATOM 86 N LYS A 8 -5.999 -0.545 5.219 1.00 0.00 N ATOM 87 CA LYS A 8 -7.151 -0.038 4.473 1.00 0.00 C ATOM 88 C LYS A 8 -6.710 1.051 3.496 1.00 0.00 C ATOM 89 O LYS A 8 -7.478 1.939 3.132 1.00 0.00 O ATOM 90 CB LYS A 8 -8.226 0.493 5.434 1.00 0.00 C ATOM 91 CG LYS A 8 -9.595 0.681 4.795 1.00 0.00 C ATOM 92 CD LYS A 8 -10.565 1.367 5.745 1.00 0.00 C ATOM 93 CE LYS A 8 -10.771 0.562 7.017 1.00 0.00 C ATOM 94 NZ LYS A 8 -11.676 1.257 7.971 1.00 0.00 N ATOM 0 H LYS A 8 -5.787 -1.525 5.030 1.00 0.00 H new ATOM 0 HA LYS A 8 -7.585 -0.858 3.901 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.320 -0.197 6.273 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.893 1.448 5.842 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -9.495 1.273 3.886 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -9.997 -0.289 4.501 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -10.187 2.357 5.999 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -11.523 1.510 5.246 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -11.188 -0.414 6.766 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.807 0.384 7.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.791 0.676 8.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.267 2.177 8.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.604 1.404 7.525 1.00 0.00 H new ATOM 108 N LEU A 9 -5.462 0.960 3.069 1.00 0.00 N ATOM 109 CA LEU A 9 -4.900 1.913 2.133 1.00 0.00 C ATOM 110 C LEU A 9 -3.818 1.239 1.304 1.00 0.00 C ATOM 111 O LEU A 9 -2.931 0.570 1.844 1.00 0.00 O ATOM 112 CB LEU A 9 -4.322 3.124 2.874 1.00 0.00 C ATOM 113 CG LEU A 9 -3.748 4.225 1.979 1.00 0.00 C ATOM 114 CD1 LEU A 9 -4.837 4.836 1.110 1.00 0.00 C ATOM 115 CD2 LEU A 9 -3.073 5.297 2.823 1.00 0.00 C ATOM 0 H LEU A 9 -4.815 0.227 3.360 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.693 2.265 1.472 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.105 3.556 3.497 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.536 2.777 3.545 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.000 3.779 1.323 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.407 5.616 0.482 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.275 4.063 0.479 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.610 5.267 1.746 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.670 6.073 2.172 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.802 5.737 3.503 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.263 4.850 3.399 1.00 0.00 H new ATOM 127 N CYS A 10 -3.901 1.405 -0.003 1.00 0.00 N ATOM 128 CA CYS A 10 -2.934 0.811 -0.904 1.00 0.00 C ATOM 129 C CYS A 10 -1.804 1.795 -1.183 1.00 0.00 C ATOM 130 O CYS A 10 -2.042 2.973 -1.441 1.00 0.00 O ATOM 131 CB CYS A 10 -3.615 0.387 -2.204 1.00 0.00 C ATOM 132 SG CYS A 10 -5.134 -0.592 -1.949 1.00 0.00 S ATOM 0 H CYS A 10 -4.631 1.948 -0.464 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.510 -0.076 -0.434 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.860 1.277 -2.783 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.912 -0.197 -2.799 1.00 0.00 H new ATOM 137 N HIS A 11 -0.580 1.304 -1.118 1.00 0.00 N ATOM 138 CA HIS A 11 0.600 2.125 -1.355 1.00 0.00 C ATOM 139 C HIS A 11 1.719 1.254 -1.910 1.00 0.00 C ATOM 140 O HIS A 11 1.630 0.031 -1.833 1.00 0.00 O ATOM 141 CB HIS A 11 1.046 2.833 -0.058 1.00 0.00 C ATOM 142 CG HIS A 11 1.407 1.921 1.089 1.00 0.00 C ATOM 143 ND1 HIS A 11 1.452 0.567 1.186 1.00 0.00 N flip ATOM 144 CD2 HIS A 11 1.783 2.396 2.330 1.00 0.00 C flip ATOM 145 CE1 HIS A 11 1.847 0.259 2.463 1.00 0.00 C flip ATOM 146 NE2 HIS A 11 2.042 1.379 3.132 1.00 0.00 N flip ATOM 0 H HIS A 11 -0.373 0.329 -0.901 1.00 0.00 H new ATOM 0 HA HIS A 11 0.356 2.898 -2.084 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.908 3.461 -0.285 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.245 3.497 0.267 1.00 0.00 H new ATOM 0 HD1 HIS A 11 1.232 -0.099 0.445 1.00 0.00 H new ATOM 0 HD2 HIS A 11 1.854 3.439 2.603 1.00 0.00 H new ATOM 0 HE1 HIS A 11 1.977 -0.738 2.857 1.00 0.00 H new HETATM 154 N HYP A 12 2.787 1.854 -2.465 1.00 0.00 N HETATM 155 CA HYP A 12 3.902 1.070 -2.999 1.00 0.00 C HETATM 156 C HYP A 12 4.502 0.166 -1.936 1.00 0.00 C HETATM 157 O HYP A 12 4.773 0.605 -0.818 1.00 0.00 O HETATM 158 CB HYP A 12 4.898 2.135 -3.428 1.00 0.00 C HETATM 159 CG HYP A 12 4.041 3.275 -3.844 1.00 0.00 C HETATM 160 CD HYP A 12 2.776 3.219 -3.032 1.00 0.00 C HETATM 161 OD1 HYP A 12 3.694 3.188 -5.208 1.00 0.00 O HETATM 0 HD23 HYP A 12 1.895 3.389 -3.650 1.00 0.00 H new HETATM 0 HD22 HYP A 12 2.768 3.978 -2.250 1.00 0.00 H new HETATM 0 HG HYP A 12 4.588 4.204 -3.686 1.00 0.00 H new HETATM 0 HD1 HYP A 12 3.129 3.951 -5.451 1.00 0.00 H new HETATM 0 HB3 HYP A 12 5.564 2.412 -2.611 1.00 0.00 H new HETATM 0 HB2 HYP A 12 5.527 1.788 -4.248 1.00 0.00 H new HETATM 0 HA HYP A 12 3.603 0.406 -3.810 1.00 0.00 H new ATOM 169 N CYS A 13 4.676 -1.096 -2.284 1.00 0.00 N ATOM 170 CA CYS A 13 5.217 -2.083 -1.357 1.00 0.00 C ATOM 171 C CYS A 13 6.661 -1.756 -1.001 1.00 0.00 C ATOM 172 O CYS A 13 7.016 -1.667 0.173 1.00 0.00 O ATOM 173 CB CYS A 13 5.129 -3.481 -1.971 1.00 0.00 C ATOM 174 SG CYS A 13 3.616 -3.761 -2.947 1.00 0.00 S ATOM 0 H CYS A 13 4.450 -1.467 -3.207 1.00 0.00 H new ATOM 0 HA CYS A 13 4.625 -2.057 -0.442 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.997 -3.643 -2.610 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.178 -4.222 -1.173 1.00 0.00 H new ATOM 179 N ALA A 14 7.484 -1.573 -2.027 1.00 0.00 N ATOM 180 CA ALA A 14 8.892 -1.249 -1.840 1.00 0.00 C ATOM 181 C ALA A 14 9.523 -0.834 -3.161 1.00 0.00 C ATOM 182 O ALA A 14 10.608 -1.289 -3.513 1.00 0.00 O ATOM 183 CB ALA A 14 9.642 -2.437 -1.245 1.00 0.00 C ATOM 0 H ALA A 14 7.197 -1.644 -3.003 1.00 0.00 H new ATOM 0 HA ALA A 14 8.961 -0.413 -1.144 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.692 -2.175 -1.113 1.00 0.00 H new ATOM 0 HB2 ALA A 14 9.208 -2.695 -0.279 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.563 -3.291 -1.918 1.00 0.00 H new ATOM 189 N GLY A 15 8.828 0.028 -3.894 1.00 0.00 N ATOM 190 CA GLY A 15 9.332 0.488 -5.174 1.00 0.00 C ATOM 191 C GLY A 15 9.306 -0.607 -6.212 1.00 0.00 C ATOM 192 O GLY A 15 10.277 -0.829 -6.928 1.00 0.00 O ATOM 0 H GLY A 15 7.924 0.417 -3.625 1.00 0.00 H new ATOM 0 HA2 GLY A 15 8.733 1.331 -5.519 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.353 0.851 -5.054 1.00 0.00 H new TER 196 GLY A 15