USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=4 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 Single : A 1 ASN : amide:sc= -0.466 K(o=-0.47,f=-4.5!) USER MOD Single : A 1 ASN N :NH3+ 152:sc= -0.268 (180deg=-0.531) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -133:sc= -1.73 (180deg=-4.35!) USER MOD Single : A 11 HIS : no HD1:sc= -0.0489 X(o=-0.049,f=-0.48) USER MOD Single : A 12 HYP OD1 : rot 180:sc= -0.817 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 7.923 -0.735 -6.789 1.00 0.00 N ATOM 2 CA ASN A 1 7.683 -1.657 -7.886 1.00 0.00 C ATOM 3 C ASN A 1 6.248 -2.169 -7.914 1.00 0.00 C ATOM 4 O ASN A 1 5.672 -2.345 -8.984 1.00 0.00 O ATOM 5 CB ASN A 1 8.663 -2.834 -7.824 1.00 0.00 C ATOM 6 CG ASN A 1 8.875 -3.371 -6.416 1.00 0.00 C ATOM 7 OD1 ASN A 1 7.925 -3.682 -5.699 1.00 0.00 O ATOM 8 ND2 ASN A 1 10.131 -3.482 -6.011 1.00 0.00 N ATOM 0 H3 ASN A 1 8.924 -0.780 -6.510 1.00 0.00 H new ATOM 0 HA ASN A 1 7.846 -1.100 -8.809 1.00 0.00 H new ATOM 0 HB2 ASN A 1 8.294 -3.639 -8.460 1.00 0.00 H new ATOM 0 HB3 ASN A 1 9.623 -2.520 -8.233 1.00 0.00 H new ATOM 0 HD21 ASN A 1 10.336 -3.835 -5.076 1.00 0.00 H new ATOM 0 HD22 ASN A 1 10.893 -3.214 -6.634 1.00 0.00 H new ATOM 15 N GLY A 2 5.675 -2.419 -6.750 1.00 0.00 N ATOM 16 CA GLY A 2 4.321 -2.919 -6.707 1.00 0.00 C ATOM 17 C GLY A 2 3.505 -2.274 -5.621 1.00 0.00 C ATOM 18 O GLY A 2 4.031 -1.909 -4.568 1.00 0.00 O ATOM 0 H GLY A 2 6.119 -2.286 -5.841 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.841 -2.744 -7.670 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.340 -3.998 -6.551 1.00 0.00 H new ATOM 22 N VAL A 3 2.220 -2.139 -5.881 1.00 0.00 N ATOM 23 CA VAL A 3 1.302 -1.540 -4.931 1.00 0.00 C ATOM 24 C VAL A 3 0.744 -2.613 -4.009 1.00 0.00 C ATOM 25 O VAL A 3 0.406 -3.709 -4.452 1.00 0.00 O ATOM 26 CB VAL A 3 0.133 -0.825 -5.643 1.00 0.00 C ATOM 27 CG1 VAL A 3 -0.679 0.004 -4.657 1.00 0.00 C ATOM 28 CG2 VAL A 3 0.642 0.044 -6.784 1.00 0.00 C ATOM 0 H VAL A 3 1.783 -2.440 -6.752 1.00 0.00 H new ATOM 0 HA VAL A 3 1.857 -0.799 -4.355 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.521 -1.589 -6.063 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.496 0.498 -5.183 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.086 -0.647 -3.883 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.037 0.756 -4.198 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.200 0.537 -7.270 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.326 0.797 -6.391 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.166 -0.578 -7.510 1.00 0.00 H new ATOM 38 N CYS A 4 0.653 -2.297 -2.735 1.00 0.00 N ATOM 39 CA CYS A 4 0.140 -3.227 -1.750 1.00 0.00 C ATOM 40 C CYS A 4 -0.824 -2.503 -0.820 1.00 0.00 C ATOM 41 O CYS A 4 -0.590 -1.355 -0.444 1.00 0.00 O ATOM 42 CB CYS A 4 1.300 -3.867 -0.974 1.00 0.00 C ATOM 43 SG CYS A 4 2.478 -2.678 -0.253 1.00 0.00 S ATOM 0 H CYS A 4 0.931 -1.393 -2.353 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.405 -4.028 -2.249 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.889 -4.482 -0.173 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.842 -4.535 -1.643 1.00 0.00 H new ATOM 48 N CYS A 5 -1.923 -3.152 -0.475 1.00 0.00 N ATOM 49 CA CYS A 5 -2.918 -2.536 0.383 1.00 0.00 C ATOM 50 C CYS A 5 -2.805 -3.087 1.795 1.00 0.00 C ATOM 51 O CYS A 5 -2.990 -4.279 2.027 1.00 0.00 O ATOM 52 CB CYS A 5 -4.318 -2.780 -0.184 1.00 0.00 C ATOM 53 SG CYS A 5 -4.460 -2.429 -1.971 1.00 0.00 S ATOM 0 H CYS A 5 -2.147 -4.101 -0.775 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.742 -1.461 0.420 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.597 -3.818 -0.004 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.032 -2.159 0.357 1.00 0.00 H new ATOM 58 N GLY A 6 -2.479 -2.205 2.727 1.00 0.00 N ATOM 59 CA GLY A 6 -2.320 -2.601 4.112 1.00 0.00 C ATOM 60 C GLY A 6 -3.544 -2.309 4.957 1.00 0.00 C ATOM 61 O GLY A 6 -4.581 -2.953 4.808 1.00 0.00 O ATOM 0 H GLY A 6 -2.320 -1.214 2.547 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.101 -3.668 4.156 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.461 -2.082 4.536 1.00 0.00 H new ATOM 65 N TYR A 7 -3.407 -1.336 5.851 1.00 0.00 N ATOM 66 CA TYR A 7 -4.477 -0.923 6.760 1.00 0.00 C ATOM 67 C TYR A 7 -5.604 -0.186 6.030 1.00 0.00 C ATOM 68 O TYR A 7 -5.924 0.959 6.349 1.00 0.00 O ATOM 69 CB TYR A 7 -3.903 -0.054 7.889 1.00 0.00 C ATOM 70 CG TYR A 7 -2.813 0.911 7.448 1.00 0.00 C ATOM 71 CD1 TYR A 7 -3.030 1.837 6.434 1.00 0.00 C ATOM 72 CD2 TYR A 7 -1.561 0.887 8.053 1.00 0.00 C ATOM 73 CE1 TYR A 7 -2.034 2.709 6.036 1.00 0.00 C ATOM 74 CE2 TYR A 7 -0.561 1.756 7.660 1.00 0.00 C ATOM 75 CZ TYR A 7 -0.802 2.664 6.651 1.00 0.00 C ATOM 76 OH TYR A 7 0.193 3.529 6.257 1.00 0.00 O ATOM 0 H TYR A 7 -2.544 -0.805 5.968 1.00 0.00 H new ATOM 0 HA TYR A 7 -4.913 -1.826 7.188 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -4.715 0.516 8.341 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -3.502 -0.706 8.665 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.994 1.876 5.949 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.367 0.177 8.843 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.221 3.422 5.247 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.405 1.724 8.141 1.00 0.00 H new ATOM 0 HH TYR A 7 0.998 3.367 6.792 1.00 0.00 H new ATOM 86 N LYS A 8 -6.191 -0.862 5.048 1.00 0.00 N ATOM 87 CA LYS A 8 -7.281 -0.311 4.243 1.00 0.00 C ATOM 88 C LYS A 8 -6.792 0.848 3.388 1.00 0.00 C ATOM 89 O LYS A 8 -7.541 1.780 3.095 1.00 0.00 O ATOM 90 CB LYS A 8 -8.445 0.154 5.125 1.00 0.00 C ATOM 91 CG LYS A 8 -9.217 -0.974 5.787 1.00 0.00 C ATOM 92 CD LYS A 8 -10.305 -0.450 6.721 1.00 0.00 C ATOM 93 CE LYS A 8 -11.369 0.360 5.983 1.00 0.00 C ATOM 94 NZ LYS A 8 -10.904 1.736 5.635 1.00 0.00 N ATOM 0 H LYS A 8 -5.925 -1.811 4.785 1.00 0.00 H new ATOM 0 HA LYS A 8 -7.637 -1.108 3.590 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.057 0.816 5.899 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -9.133 0.742 4.518 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -9.669 -1.603 5.020 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.528 -1.604 6.350 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -10.779 -1.290 7.228 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.849 0.172 7.492 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -11.653 -0.165 5.071 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -12.263 0.428 6.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.637 2.426 5.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -10.028 1.948 6.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.723 1.793 4.612 1.00 0.00 H new ATOM 108 N LEU A 9 -5.534 0.771 2.987 1.00 0.00 N ATOM 109 CA LEU A 9 -4.924 1.794 2.157 1.00 0.00 C ATOM 110 C LEU A 9 -3.839 1.162 1.300 1.00 0.00 C ATOM 111 O LEU A 9 -2.962 0.465 1.811 1.00 0.00 O ATOM 112 CB LEU A 9 -4.331 2.911 3.022 1.00 0.00 C ATOM 113 CG LEU A 9 -3.699 4.070 2.248 1.00 0.00 C ATOM 114 CD1 LEU A 9 -4.746 4.792 1.412 1.00 0.00 C ATOM 115 CD2 LEU A 9 -3.019 5.038 3.204 1.00 0.00 C ATOM 0 H LEU A 9 -4.910 0.001 3.227 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.687 2.233 1.515 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.118 3.309 3.662 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.575 2.478 3.678 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.946 3.663 1.574 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.276 5.612 0.870 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.189 4.094 0.702 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.524 5.187 2.065 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.574 5.857 2.638 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.755 5.437 3.902 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.240 4.515 3.758 1.00 0.00 H new ATOM 127 N CYS A 10 -3.911 1.390 0.002 1.00 0.00 N ATOM 128 CA CYS A 10 -2.936 0.831 -0.915 1.00 0.00 C ATOM 129 C CYS A 10 -1.780 1.801 -1.120 1.00 0.00 C ATOM 130 O CYS A 10 -1.981 2.999 -1.315 1.00 0.00 O ATOM 131 CB CYS A 10 -3.597 0.480 -2.244 1.00 0.00 C ATOM 132 SG CYS A 10 -5.120 -0.509 -2.065 1.00 0.00 S ATOM 0 H CYS A 10 -4.634 1.958 -0.441 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.535 -0.086 -0.483 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.833 1.401 -2.777 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.886 -0.072 -2.859 1.00 0.00 H new ATOM 137 N HIS A 11 -0.575 1.273 -1.050 1.00 0.00 N ATOM 138 CA HIS A 11 0.634 2.061 -1.204 1.00 0.00 C ATOM 139 C HIS A 11 1.724 1.179 -1.796 1.00 0.00 C ATOM 140 O HIS A 11 1.748 -0.015 -1.529 1.00 0.00 O ATOM 141 CB HIS A 11 1.069 2.596 0.169 1.00 0.00 C ATOM 142 CG HIS A 11 2.283 3.476 0.143 1.00 0.00 C ATOM 143 ND1 HIS A 11 2.291 4.737 -0.418 1.00 0.00 N ATOM 144 CD2 HIS A 11 3.537 3.269 0.614 1.00 0.00 C ATOM 145 CE1 HIS A 11 3.495 5.264 -0.294 1.00 0.00 C ATOM 146 NE2 HIS A 11 4.268 4.396 0.329 1.00 0.00 N ATOM 0 H HIS A 11 -0.404 0.281 -0.884 1.00 0.00 H new ATOM 0 HA HIS A 11 0.453 2.905 -1.870 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.241 3.155 0.605 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.264 1.750 0.828 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.894 2.384 1.119 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.796 6.241 -0.644 1.00 0.00 H new ATOM 0 HE2 HIS A 11 5.251 4.539 0.562 1.00 0.00 H new HETATM 154 N HYP A 12 2.644 1.736 -2.601 1.00 0.00 N HETATM 155 CA HYP A 12 3.716 0.921 -3.170 1.00 0.00 C HETATM 156 C HYP A 12 4.593 0.337 -2.077 1.00 0.00 C HETATM 157 O HYP A 12 5.051 1.058 -1.191 1.00 0.00 O HETATM 158 CB HYP A 12 4.486 1.917 -4.020 1.00 0.00 C HETATM 159 CG HYP A 12 3.424 2.828 -4.520 1.00 0.00 C HETATM 160 CD HYP A 12 2.353 2.899 -3.465 1.00 0.00 C HETATM 161 OD1 HYP A 12 2.838 2.339 -5.704 1.00 0.00 O HETATM 0 HD23 HYP A 12 1.356 2.836 -3.900 1.00 0.00 H new HETATM 0 HD22 HYP A 12 2.399 3.835 -2.908 1.00 0.00 H new HETATM 0 HG HYP A 12 3.865 3.803 -4.730 1.00 0.00 H new HETATM 0 HD1 HYP A 12 2.143 2.960 -6.006 1.00 0.00 H new HETATM 0 HB3 HYP A 12 5.234 2.453 -3.435 1.00 0.00 H new HETATM 0 HB2 HYP A 12 5.013 1.426 -4.838 1.00 0.00 H new HETATM 0 HA HYP A 12 3.353 0.065 -3.738 1.00 0.00 H new ATOM 169 N CYS A 13 4.800 -0.965 -2.136 1.00 0.00 N ATOM 170 CA CYS A 13 5.600 -1.661 -1.137 1.00 0.00 C ATOM 171 C CYS A 13 7.080 -1.349 -1.304 1.00 0.00 C ATOM 172 O CYS A 13 7.814 -1.236 -0.324 1.00 0.00 O ATOM 173 CB CYS A 13 5.344 -3.171 -1.195 1.00 0.00 C ATOM 174 SG CYS A 13 4.158 -3.777 0.054 1.00 0.00 S ATOM 0 H CYS A 13 4.424 -1.568 -2.868 1.00 0.00 H new ATOM 0 HA CYS A 13 5.297 -1.304 -0.153 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.972 -3.427 -2.187 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.291 -3.694 -1.064 1.00 0.00 H new ATOM 179 N ALA A 14 7.516 -1.198 -2.546 1.00 0.00 N ATOM 180 CA ALA A 14 8.909 -0.882 -2.821 1.00 0.00 C ATOM 181 C ALA A 14 9.046 -0.160 -4.149 1.00 0.00 C ATOM 182 O ALA A 14 10.032 -0.320 -4.865 1.00 0.00 O ATOM 183 CB ALA A 14 9.759 -2.146 -2.803 1.00 0.00 C ATOM 0 H ALA A 14 6.929 -1.289 -3.375 1.00 0.00 H new ATOM 0 HA ALA A 14 9.269 -0.217 -2.036 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.798 -1.889 -3.011 1.00 0.00 H new ATOM 0 HB2 ALA A 14 9.691 -2.616 -1.822 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.398 -2.838 -3.563 1.00 0.00 H new ATOM 189 N GLY A 15 8.038 0.640 -4.463 1.00 0.00 N ATOM 190 CA GLY A 15 8.032 1.405 -5.699 1.00 0.00 C ATOM 191 C GLY A 15 7.712 0.562 -6.914 1.00 0.00 C ATOM 192 O GLY A 15 7.302 1.080 -7.947 1.00 0.00 O ATOM 0 H GLY A 15 7.214 0.776 -3.878 1.00 0.00 H new ATOM 0 HA2 GLY A 15 7.301 2.209 -5.619 1.00 0.00 H new ATOM 0 HA3 GLY A 15 9.007 1.873 -5.835 1.00 0.00 H new TER 196 GLY A 15