USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=5 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 : no HE2:sc= 0.397 K(o=0.4,f=-3.3!) USER MOD Single : A 1 ASN :FLIP amide:sc= -0.0954 F(o=-1.8!,f=-0.095) USER MOD Single : A 1 ASN N :NH3+ 180:sc= -1.2 (180deg=-1.2) USER MOD Single : A 8 LYS NZ :NH3+ 160:sc= 1.04 (180deg=0.657) USER MOD Single : A 12 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 7.921 -0.778 -7.404 1.00 0.00 N ATOM 2 CA ASN A 1 7.199 -1.023 -8.640 1.00 0.00 C ATOM 3 C ASN A 1 6.047 -1.989 -8.399 1.00 0.00 C ATOM 4 O ASN A 1 5.719 -2.825 -9.236 1.00 0.00 O ATOM 5 CB ASN A 1 8.149 -1.583 -9.696 1.00 0.00 C ATOM 6 CG ASN A 1 7.642 -1.419 -11.125 1.00 0.00 C ATOM 7 OD1 ASN A 1 6.541 -0.700 -11.304 1.00 0.00 O flip ATOM 8 ND2 ASN A 1 8.249 -1.921 -12.067 1.00 0.00 N flip ATOM 0 H3 ASN A 1 8.704 -0.117 -7.584 1.00 0.00 H new ATOM 0 HA ASN A 1 6.788 -0.080 -9.000 1.00 0.00 H new ATOM 0 HB2 ASN A 1 9.115 -1.086 -9.603 1.00 0.00 H new ATOM 0 HB3 ASN A 1 8.315 -2.642 -9.498 1.00 0.00 H new ATOM 0 HD21 ASN A 1 9.093 -2.468 -11.896 1.00 0.00 H new ATOM 0 HD22 ASN A 1 7.910 -1.790 -13.020 1.00 0.00 H new ATOM 15 N GLY A 2 5.430 -1.852 -7.245 1.00 0.00 N ATOM 16 CA GLY A 2 4.309 -2.696 -6.896 1.00 0.00 C ATOM 17 C GLY A 2 3.495 -2.098 -5.785 1.00 0.00 C ATOM 18 O GLY A 2 4.042 -1.559 -4.823 1.00 0.00 O ATOM 0 H GLY A 2 5.685 -1.166 -6.535 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.677 -2.845 -7.772 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.672 -3.679 -6.594 1.00 0.00 H new ATOM 22 N VAL A 3 2.193 -2.186 -5.929 1.00 0.00 N ATOM 23 CA VAL A 3 1.267 -1.643 -4.947 1.00 0.00 C ATOM 24 C VAL A 3 0.797 -2.720 -3.977 1.00 0.00 C ATOM 25 O VAL A 3 0.612 -3.879 -4.347 1.00 0.00 O ATOM 26 CB VAL A 3 0.052 -0.969 -5.630 1.00 0.00 C ATOM 27 CG1 VAL A 3 -0.709 -1.960 -6.503 1.00 0.00 C ATOM 28 CG2 VAL A 3 -0.874 -0.330 -4.605 1.00 0.00 C ATOM 0 H VAL A 3 1.741 -2.634 -6.726 1.00 0.00 H new ATOM 0 HA VAL A 3 1.806 -0.883 -4.381 1.00 0.00 H new ATOM 0 HB VAL A 3 0.436 -0.178 -6.274 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.557 -1.458 -6.969 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.046 -2.347 -7.277 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.069 -2.785 -5.888 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.717 0.135 -5.116 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.241 -1.094 -3.920 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.328 0.428 -4.044 1.00 0.00 H new ATOM 38 N CYS A 4 0.616 -2.320 -2.734 1.00 0.00 N ATOM 39 CA CYS A 4 0.171 -3.219 -1.685 1.00 0.00 C ATOM 40 C CYS A 4 -0.862 -2.518 -0.808 1.00 0.00 C ATOM 41 O CYS A 4 -0.691 -1.355 -0.438 1.00 0.00 O ATOM 42 CB CYS A 4 1.365 -3.666 -0.838 1.00 0.00 C ATOM 43 SG CYS A 4 2.313 -2.284 -0.119 1.00 0.00 S ATOM 0 H CYS A 4 0.773 -1.362 -2.421 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.287 -4.098 -2.138 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.008 -4.308 -0.033 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.031 -4.270 -1.455 1.00 0.00 H new ATOM 48 N CYS A 5 -1.934 -3.217 -0.482 1.00 0.00 N ATOM 49 CA CYS A 5 -2.982 -2.654 0.348 1.00 0.00 C ATOM 50 C CYS A 5 -2.877 -3.226 1.751 1.00 0.00 C ATOM 51 O CYS A 5 -2.911 -4.441 1.938 1.00 0.00 O ATOM 52 CB CYS A 5 -4.355 -2.953 -0.256 1.00 0.00 C ATOM 53 SG CYS A 5 -4.527 -2.419 -1.993 1.00 0.00 S ATOM 0 H CYS A 5 -2.101 -4.178 -0.780 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.862 -1.572 0.397 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.543 -4.025 -0.195 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.121 -2.460 0.343 1.00 0.00 H new ATOM 58 N GLY A 6 -2.716 -2.350 2.727 1.00 0.00 N ATOM 59 CA GLY A 6 -2.575 -2.795 4.100 1.00 0.00 C ATOM 60 C GLY A 6 -3.667 -2.281 5.015 1.00 0.00 C ATOM 61 O GLY A 6 -4.774 -2.814 5.036 1.00 0.00 O ATOM 0 H GLY A 6 -2.680 -1.339 2.596 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.576 -3.885 4.123 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.608 -2.469 4.482 1.00 0.00 H new ATOM 65 N TYR A 7 -3.336 -1.252 5.786 1.00 0.00 N ATOM 66 CA TYR A 7 -4.257 -0.639 6.745 1.00 0.00 C ATOM 67 C TYR A 7 -5.389 0.141 6.066 1.00 0.00 C ATOM 68 O TYR A 7 -5.596 1.321 6.358 1.00 0.00 O ATOM 69 CB TYR A 7 -3.474 0.270 7.706 1.00 0.00 C ATOM 70 CG TYR A 7 -2.349 1.051 7.048 1.00 0.00 C ATOM 71 CD1 TYR A 7 -2.588 1.892 5.966 1.00 0.00 C ATOM 72 CD2 TYR A 7 -1.044 0.944 7.514 1.00 0.00 C ATOM 73 CE1 TYR A 7 -1.561 2.598 5.369 1.00 0.00 C ATOM 74 CE2 TYR A 7 -0.013 1.648 6.922 1.00 0.00 C ATOM 75 CZ TYR A 7 -0.276 2.473 5.851 1.00 0.00 C ATOM 76 OH TYR A 7 0.749 3.173 5.255 1.00 0.00 O ATOM 0 H TYR A 7 -2.415 -0.814 5.766 1.00 0.00 H new ATOM 0 HA TYR A 7 -4.731 -1.446 7.305 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -4.167 0.973 8.169 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -3.057 -0.341 8.507 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.594 1.995 5.586 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.832 0.299 8.354 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -1.764 3.245 4.528 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.995 1.552 7.298 1.00 0.00 H new ATOM 0 HH TYR A 7 1.591 2.975 5.715 1.00 0.00 H new ATOM 86 N LYS A 8 -6.109 -0.542 5.174 1.00 0.00 N ATOM 87 CA LYS A 8 -7.241 0.017 4.413 1.00 0.00 C ATOM 88 C LYS A 8 -6.758 1.072 3.415 1.00 0.00 C ATOM 89 O LYS A 8 -7.543 1.834 2.854 1.00 0.00 O ATOM 90 CB LYS A 8 -8.333 0.575 5.358 1.00 0.00 C ATOM 91 CG LYS A 8 -8.283 2.083 5.593 1.00 0.00 C ATOM 92 CD LYS A 8 -9.163 2.504 6.760 1.00 0.00 C ATOM 93 CE LYS A 8 -8.591 2.025 8.082 1.00 0.00 C ATOM 94 NZ LYS A 8 -7.202 2.520 8.293 1.00 0.00 N ATOM 0 H LYS A 8 -5.922 -1.520 4.952 1.00 0.00 H new ATOM 0 HA LYS A 8 -7.697 -0.791 3.841 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -9.310 0.320 4.948 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -8.250 0.071 6.321 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.254 2.387 5.786 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.604 2.602 4.690 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.257 3.590 6.774 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -10.166 2.099 6.627 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.227 2.366 8.899 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.597 0.935 8.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.967 2.474 9.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.537 1.927 7.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.131 3.504 7.965 1.00 0.00 H new ATOM 108 N LEU A 9 -5.457 1.084 3.176 1.00 0.00 N ATOM 109 CA LEU A 9 -4.864 2.018 2.239 1.00 0.00 C ATOM 110 C LEU A 9 -3.807 1.312 1.405 1.00 0.00 C ATOM 111 O LEU A 9 -2.946 0.603 1.939 1.00 0.00 O ATOM 112 CB LEU A 9 -4.245 3.205 2.985 1.00 0.00 C ATOM 113 CG LEU A 9 -3.618 4.283 2.097 1.00 0.00 C ATOM 114 CD1 LEU A 9 -4.677 4.944 1.228 1.00 0.00 C ATOM 115 CD2 LEU A 9 -2.900 5.319 2.948 1.00 0.00 C ATOM 0 H LEU A 9 -4.790 0.453 3.621 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.644 2.396 1.578 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.017 3.668 3.600 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.480 2.827 3.664 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.887 3.808 1.442 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.211 5.707 0.604 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.147 4.193 0.593 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.433 5.406 1.863 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.460 6.079 2.302 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.612 5.788 3.627 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.113 4.833 3.526 1.00 0.00 H new ATOM 127 N CYS A 10 -3.882 1.501 0.101 1.00 0.00 N ATOM 128 CA CYS A 10 -2.942 0.887 -0.816 1.00 0.00 C ATOM 129 C CYS A 10 -1.792 1.844 -1.103 1.00 0.00 C ATOM 130 O CYS A 10 -2.004 3.031 -1.338 1.00 0.00 O ATOM 131 CB CYS A 10 -3.651 0.497 -2.113 1.00 0.00 C ATOM 132 SG CYS A 10 -5.162 -0.495 -1.860 1.00 0.00 S ATOM 0 H CYS A 10 -4.591 2.080 -0.349 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.537 -0.015 -0.358 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.910 1.403 -2.660 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.959 -0.066 -2.739 1.00 0.00 H new ATOM 137 N HIS A 11 -0.576 1.325 -1.076 1.00 0.00 N ATOM 138 CA HIS A 11 0.614 2.126 -1.329 1.00 0.00 C ATOM 139 C HIS A 11 1.697 1.247 -1.939 1.00 0.00 C ATOM 140 O HIS A 11 1.603 0.029 -1.870 1.00 0.00 O ATOM 141 CB HIS A 11 1.120 2.783 -0.031 1.00 0.00 C ATOM 142 CG HIS A 11 1.572 1.818 1.032 1.00 0.00 C ATOM 143 ND1 HIS A 11 2.739 1.078 0.947 1.00 0.00 N ATOM 144 CD2 HIS A 11 1.000 1.472 2.211 1.00 0.00 C ATOM 145 CE1 HIS A 11 2.860 0.325 2.024 1.00 0.00 C ATOM 146 NE2 HIS A 11 1.820 0.545 2.806 1.00 0.00 N ATOM 0 H HIS A 11 -0.384 0.343 -0.879 1.00 0.00 H new ATOM 0 HA HIS A 11 0.361 2.922 -2.029 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.950 3.446 -0.276 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.324 3.406 0.378 1.00 0.00 H new ATOM 0 HD1 HIS A 11 3.402 1.110 0.173 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.072 1.854 2.609 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.672 -0.356 2.230 1.00 0.00 H new HETATM 154 N HYP A 12 2.738 1.840 -2.535 1.00 0.00 N HETATM 155 CA HYP A 12 3.822 1.051 -3.127 1.00 0.00 C HETATM 156 C HYP A 12 4.632 0.315 -2.069 1.00 0.00 C HETATM 157 O HYP A 12 4.911 0.860 -1.001 1.00 0.00 O HETATM 158 CB HYP A 12 4.673 2.102 -3.830 1.00 0.00 C HETATM 159 CG HYP A 12 3.681 3.128 -4.242 1.00 0.00 C HETATM 160 CD HYP A 12 2.616 3.164 -3.185 1.00 0.00 C HETATM 161 OD1 HYP A 12 3.070 2.793 -5.468 1.00 0.00 O HETATM 0 HD23 HYP A 12 1.626 3.311 -3.616 1.00 0.00 H new HETATM 0 HD22 HYP A 12 2.779 3.977 -2.477 1.00 0.00 H new HETATM 0 HG HYP A 12 4.185 4.087 -4.361 1.00 0.00 H new HETATM 0 HD1 HYP A 12 2.422 3.487 -5.711 1.00 0.00 H new HETATM 0 HB3 HYP A 12 5.429 2.518 -3.164 1.00 0.00 H new HETATM 0 HB2 HYP A 12 5.200 1.685 -4.688 1.00 0.00 H new HETATM 0 HA HYP A 12 3.455 0.272 -3.795 1.00 0.00 H new ATOM 169 N CYS A 13 4.991 -0.924 -2.367 1.00 0.00 N ATOM 170 CA CYS A 13 5.768 -1.739 -1.438 1.00 0.00 C ATOM 171 C CYS A 13 7.167 -2.000 -1.976 1.00 0.00 C ATOM 172 O CYS A 13 8.160 -1.694 -1.322 1.00 0.00 O ATOM 173 CB CYS A 13 5.063 -3.071 -1.159 1.00 0.00 C ATOM 174 SG CYS A 13 4.095 -3.105 0.387 1.00 0.00 S ATOM 0 H CYS A 13 4.758 -1.390 -3.244 1.00 0.00 H new ATOM 0 HA CYS A 13 5.852 -1.182 -0.505 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.399 -3.298 -1.993 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.811 -3.863 -1.122 1.00 0.00 H new ATOM 179 N ALA A 14 7.246 -2.565 -3.173 1.00 0.00 N ATOM 180 CA ALA A 14 8.538 -2.865 -3.779 1.00 0.00 C ATOM 181 C ALA A 14 8.905 -1.831 -4.829 1.00 0.00 C ATOM 182 O ALA A 14 9.602 -2.126 -5.798 1.00 0.00 O ATOM 183 CB ALA A 14 8.532 -4.263 -4.376 1.00 0.00 C ATOM 0 H ALA A 14 6.439 -2.823 -3.740 1.00 0.00 H new ATOM 0 HA ALA A 14 9.296 -2.826 -2.997 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.503 -4.471 -4.824 1.00 0.00 H new ATOM 0 HB2 ALA A 14 8.330 -4.993 -3.592 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.758 -4.329 -5.141 1.00 0.00 H new ATOM 189 N GLY A 15 8.426 -0.617 -4.619 1.00 0.00 N ATOM 190 CA GLY A 15 8.690 0.481 -5.528 1.00 0.00 C ATOM 191 C GLY A 15 7.884 0.386 -6.800 1.00 0.00 C ATOM 192 O GLY A 15 7.241 1.346 -7.218 1.00 0.00 O ATOM 0 H GLY A 15 7.846 -0.367 -3.818 1.00 0.00 H new ATOM 0 HA2 GLY A 15 8.465 1.424 -5.029 1.00 0.00 H new ATOM 0 HA3 GLY A 15 9.752 0.497 -5.775 1.00 0.00 H new TER 196 GLY A 15