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= -0.589 K(o=-0.59,f=-8.7!) USER MOD Single : A 1 ASN N :NH3+ -160:sc= -0.273 (180deg=-0.438) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 162:sc= -0.124 (180deg=-0.709) USER MOD Single : A 11 HIS : no HD1:sc= -0.145 K(o=-0.14,f=-0.72) USER MOD Single : A 12 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 8.054 -2.383 -6.509 1.00 0.00 N ATOM 2 CA ASN A 1 7.704 -3.616 -7.199 1.00 0.00 C ATOM 3 C ASN A 1 6.239 -3.587 -7.615 1.00 0.00 C ATOM 4 O ASN A 1 5.851 -4.180 -8.618 1.00 0.00 O ATOM 5 CB ASN A 1 7.968 -4.827 -6.299 1.00 0.00 C ATOM 6 CG ASN A 1 7.106 -4.822 -5.046 1.00 0.00 C ATOM 7 OD1 ASN A 1 7.133 -3.869 -4.264 1.00 0.00 O ATOM 8 ND2 ASN A 1 6.333 -5.880 -4.851 1.00 0.00 N ATOM 0 H3 ASN A 1 9.086 -2.255 -6.529 1.00 0.00 H new ATOM 0 HA ASN A 1 8.325 -3.701 -8.091 1.00 0.00 H new ATOM 0 HB2 ASN A 1 7.780 -5.741 -6.862 1.00 0.00 H new ATOM 0 HB3 ASN A 1 9.020 -4.840 -6.012 1.00 0.00 H new ATOM 0 HD21 ASN A 1 5.730 -5.927 -4.029 1.00 0.00 H new ATOM 0 HD22 ASN A 1 6.340 -6.648 -5.523 1.00 0.00 H new ATOM 15 N GLY A 2 5.435 -2.893 -6.827 1.00 0.00 N ATOM 16 CA GLY A 2 4.024 -2.783 -7.105 1.00 0.00 C ATOM 17 C GLY A 2 3.306 -2.054 -5.998 1.00 0.00 C ATOM 18 O GLY A 2 3.938 -1.356 -5.200 1.00 0.00 O ATOM 0 H GLY A 2 5.742 -2.398 -5.989 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.876 -2.255 -8.047 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.596 -3.778 -7.226 1.00 0.00 H new ATOM 22 N VAL A 3 1.998 -2.222 -5.931 1.00 0.00 N ATOM 23 CA VAL A 3 1.200 -1.580 -4.902 1.00 0.00 C ATOM 24 C VAL A 3 0.683 -2.617 -3.915 1.00 0.00 C ATOM 25 O VAL A 3 0.208 -3.681 -4.310 1.00 0.00 O ATOM 26 CB VAL A 3 0.004 -0.810 -5.502 1.00 0.00 C ATOM 27 CG1 VAL A 3 -0.662 0.061 -4.450 1.00 0.00 C ATOM 28 CG2 VAL A 3 0.441 0.029 -6.695 1.00 0.00 C ATOM 0 H VAL A 3 1.464 -2.800 -6.580 1.00 0.00 H new ATOM 0 HA VAL A 3 1.845 -0.866 -4.389 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.725 -1.542 -5.850 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.502 0.593 -4.897 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.022 -0.565 -3.634 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.060 0.781 -4.063 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.419 0.562 -7.100 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.196 0.748 -6.377 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.860 -0.621 -7.463 1.00 0.00 H new ATOM 38 N CYS A 4 0.777 -2.299 -2.638 1.00 0.00 N ATOM 39 CA CYS A 4 0.318 -3.192 -1.589 1.00 0.00 C ATOM 40 C CYS A 4 -0.762 -2.509 -0.761 1.00 0.00 C ATOM 41 O CYS A 4 -0.617 -1.351 -0.365 1.00 0.00 O ATOM 42 CB CYS A 4 1.486 -3.615 -0.688 1.00 0.00 C ATOM 43 SG CYS A 4 2.672 -4.768 -1.466 1.00 0.00 S ATOM 0 H CYS A 4 1.171 -1.421 -2.299 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.099 -4.086 -2.052 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.024 -2.722 -0.370 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.083 -4.081 0.211 1.00 0.00 H new ATOM 48 N CYS A 5 -1.844 -3.221 -0.508 1.00 0.00 N ATOM 49 CA CYS A 5 -2.946 -2.681 0.267 1.00 0.00 C ATOM 50 C CYS A 5 -2.938 -3.279 1.666 1.00 0.00 C ATOM 51 O CYS A 5 -3.045 -4.492 1.831 1.00 0.00 O ATOM 52 CB CYS A 5 -4.275 -2.974 -0.433 1.00 0.00 C ATOM 53 SG CYS A 5 -4.312 -2.476 -2.188 1.00 0.00 S ATOM 0 H CYS A 5 -1.984 -4.179 -0.829 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.829 -1.600 0.348 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.483 -4.042 -0.364 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.075 -2.458 0.098 1.00 0.00 H new ATOM 58 N GLY A 6 -2.794 -2.422 2.666 1.00 0.00 N ATOM 59 CA GLY A 6 -2.755 -2.886 4.042 1.00 0.00 C ATOM 60 C GLY A 6 -4.131 -2.993 4.668 1.00 0.00 C ATOM 61 O GLY A 6 -4.523 -4.050 5.155 1.00 0.00 O ATOM 0 H GLY A 6 -2.703 -1.413 2.552 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.268 -3.861 4.078 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.145 -2.203 4.633 1.00 0.00 H new ATOM 65 N TYR A 7 -4.863 -1.891 4.652 1.00 0.00 N ATOM 66 CA TYR A 7 -6.203 -1.838 5.219 1.00 0.00 C ATOM 67 C TYR A 7 -6.983 -0.684 4.606 1.00 0.00 C ATOM 68 O TYR A 7 -6.838 0.465 5.017 1.00 0.00 O ATOM 69 CB TYR A 7 -6.155 -1.717 6.756 1.00 0.00 C ATOM 70 CG TYR A 7 -4.947 -0.969 7.305 1.00 0.00 C ATOM 71 CD1 TYR A 7 -4.689 0.353 6.958 1.00 0.00 C ATOM 72 CD2 TYR A 7 -4.072 -1.594 8.184 1.00 0.00 C ATOM 73 CE1 TYR A 7 -3.594 1.026 7.465 1.00 0.00 C ATOM 74 CE2 TYR A 7 -2.975 -0.928 8.697 1.00 0.00 C ATOM 75 CZ TYR A 7 -2.741 0.381 8.334 1.00 0.00 C ATOM 76 OH TYR A 7 -1.649 1.048 8.843 1.00 0.00 O ATOM 0 H TYR A 7 -4.547 -1.010 4.247 1.00 0.00 H new ATOM 0 HA TYR A 7 -6.714 -2.771 4.981 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -7.060 -1.213 7.094 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -6.169 -2.719 7.185 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -5.357 0.863 6.280 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.252 -2.619 8.472 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.408 2.051 7.182 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -2.305 -1.430 9.379 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.151 0.452 9.441 1.00 0.00 H new ATOM 86 N LYS A 8 -7.778 -1.014 3.582 1.00 0.00 N ATOM 87 CA LYS A 8 -8.591 -0.048 2.822 1.00 0.00 C ATOM 88 C LYS A 8 -7.731 1.124 2.340 1.00 0.00 C ATOM 89 O LYS A 8 -8.221 2.232 2.110 1.00 0.00 O ATOM 90 CB LYS A 8 -9.812 0.449 3.627 1.00 0.00 C ATOM 91 CG LYS A 8 -9.496 1.463 4.716 1.00 0.00 C ATOM 92 CD LYS A 8 -10.756 2.057 5.318 1.00 0.00 C ATOM 93 CE LYS A 8 -10.423 3.200 6.260 1.00 0.00 C ATOM 94 NZ LYS A 8 -9.638 4.265 5.576 1.00 0.00 N ATOM 0 H LYS A 8 -7.879 -1.973 3.250 1.00 0.00 H new ATOM 0 HA LYS A 8 -8.981 -0.570 1.948 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.528 0.893 2.935 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -10.301 -0.411 4.084 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -8.910 0.983 5.500 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.880 2.261 4.301 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -11.409 2.415 4.522 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -11.305 1.285 5.857 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -11.345 3.625 6.657 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.856 2.819 7.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -9.687 5.143 6.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -8.646 3.965 5.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.032 4.432 4.628 1.00 0.00 H new ATOM 108 N LEU A 9 -6.446 0.850 2.184 1.00 0.00 N ATOM 109 CA LEU A 9 -5.478 1.827 1.727 1.00 0.00 C ATOM 110 C LEU A 9 -4.344 1.097 1.030 1.00 0.00 C ATOM 111 O LEU A 9 -3.817 0.115 1.560 1.00 0.00 O ATOM 112 CB LEU A 9 -4.941 2.647 2.906 1.00 0.00 C ATOM 113 CG LEU A 9 -3.945 3.748 2.536 1.00 0.00 C ATOM 114 CD1 LEU A 9 -4.605 4.798 1.655 1.00 0.00 C ATOM 115 CD2 LEU A 9 -3.370 4.386 3.793 1.00 0.00 C ATOM 0 H LEU A 9 -6.044 -0.068 2.374 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.956 2.517 1.031 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.785 3.102 3.425 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.462 1.968 3.611 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.128 3.298 1.972 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.879 5.571 1.404 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.967 4.330 0.740 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.443 5.247 2.189 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.663 5.167 3.514 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.177 4.821 4.382 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.857 3.627 4.384 1.00 0.00 H new ATOM 127 N CYS A 10 -3.980 1.554 -0.152 1.00 0.00 N ATOM 128 CA CYS A 10 -2.917 0.915 -0.903 1.00 0.00 C ATOM 129 C CYS A 10 -1.741 1.865 -1.084 1.00 0.00 C ATOM 130 O CYS A 10 -1.919 3.071 -1.265 1.00 0.00 O ATOM 131 CB CYS A 10 -3.440 0.439 -2.258 1.00 0.00 C ATOM 132 SG CYS A 10 -4.967 -0.554 -2.151 1.00 0.00 S ATOM 0 H CYS A 10 -4.402 2.361 -0.611 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.568 0.048 -0.342 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.626 1.307 -2.890 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.667 -0.153 -2.748 1.00 0.00 H new ATOM 137 N HIS A 11 -0.542 1.316 -1.018 1.00 0.00 N ATOM 138 CA HIS A 11 0.679 2.091 -1.157 1.00 0.00 C ATOM 139 C HIS A 11 1.763 1.212 -1.764 1.00 0.00 C ATOM 140 O HIS A 11 1.810 0.018 -1.478 1.00 0.00 O ATOM 141 CB HIS A 11 1.126 2.605 0.221 1.00 0.00 C ATOM 142 CG HIS A 11 2.337 3.492 0.190 1.00 0.00 C ATOM 143 ND1 HIS A 11 2.333 4.759 -0.356 1.00 0.00 N ATOM 144 CD2 HIS A 11 3.599 3.283 0.643 1.00 0.00 C ATOM 145 CE1 HIS A 11 3.536 5.289 -0.240 1.00 0.00 C ATOM 146 NE2 HIS A 11 4.322 4.416 0.362 1.00 0.00 N ATOM 0 H HIS A 11 -0.386 0.319 -0.866 1.00 0.00 H new ATOM 0 HA HIS A 11 0.500 2.945 -1.810 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.301 3.153 0.676 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.334 1.750 0.864 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.966 2.393 1.132 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.828 6.271 -0.580 1.00 0.00 H new ATOM 0 HE2 HIS A 11 5.307 4.560 0.583 1.00 0.00 H new HETATM 154 N HYP A 12 2.649 1.776 -2.606 1.00 0.00 N HETATM 155 CA HYP A 12 3.722 0.988 -3.211 1.00 0.00 C HETATM 156 C HYP A 12 4.579 0.318 -2.152 1.00 0.00 C HETATM 157 O HYP A 12 5.023 0.961 -1.202 1.00 0.00 O HETATM 158 CB HYP A 12 4.514 2.030 -3.982 1.00 0.00 C HETATM 159 CG HYP A 12 3.466 2.979 -4.442 1.00 0.00 C HETATM 160 CD HYP A 12 2.371 2.985 -3.409 1.00 0.00 C HETATM 161 OD1 HYP A 12 2.903 2.573 -5.671 1.00 0.00 O HETATM 0 HD23 HYP A 12 1.384 2.943 -3.870 1.00 0.00 H new HETATM 0 HD22 HYP A 12 2.400 3.888 -2.799 1.00 0.00 H new HETATM 0 HG HYP A 12 3.916 3.963 -4.575 1.00 0.00 H new HETATM 0 HD1 HYP A 12 2.217 3.217 -5.945 1.00 0.00 H new HETATM 0 HB3 HYP A 12 5.254 2.522 -3.351 1.00 0.00 H new HETATM 0 HB2 HYP A 12 5.053 1.588 -4.820 1.00 0.00 H new HETATM 0 HA HYP A 12 3.356 0.175 -3.838 1.00 0.00 H new ATOM 169 N CYS A 13 4.760 -0.979 -2.308 1.00 0.00 N ATOM 170 CA CYS A 13 5.517 -1.777 -1.352 1.00 0.00 C ATOM 171 C CYS A 13 6.999 -1.414 -1.371 1.00 0.00 C ATOM 172 O CYS A 13 7.569 -1.051 -0.345 1.00 0.00 O ATOM 173 CB CYS A 13 5.323 -3.259 -1.666 1.00 0.00 C ATOM 174 SG CYS A 13 3.830 -3.601 -2.659 1.00 0.00 S ATOM 0 H CYS A 13 4.390 -1.511 -3.096 1.00 0.00 H new ATOM 0 HA CYS A 13 5.145 -1.565 -0.350 1.00 0.00 H new ATOM 0 HB2 CYS A 13 6.198 -3.627 -2.201 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.264 -3.816 -0.731 1.00 0.00 H new ATOM 179 N ALA A 14 7.615 -1.516 -2.542 1.00 0.00 N ATOM 180 CA ALA A 14 9.033 -1.201 -2.691 1.00 0.00 C ATOM 181 C ALA A 14 9.403 -1.033 -4.159 1.00 0.00 C ATOM 182 O ALA A 14 10.431 -1.528 -4.613 1.00 0.00 O ATOM 183 CB ALA A 14 9.889 -2.285 -2.049 1.00 0.00 C ATOM 0 H ALA A 14 7.156 -1.814 -3.403 1.00 0.00 H new ATOM 0 HA ALA A 14 9.225 -0.256 -2.182 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.943 -2.035 -2.169 1.00 0.00 H new ATOM 0 HB2 ALA A 14 9.651 -2.355 -0.988 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.686 -3.242 -2.530 1.00 0.00 H new ATOM 189 N GLY A 15 8.553 -0.330 -4.896 1.00 0.00 N ATOM 190 CA GLY A 15 8.803 -0.102 -6.309 1.00 0.00 C ATOM 191 C GLY A 15 8.474 -1.311 -7.161 1.00 0.00 C ATOM 192 O GLY A 15 8.596 -1.272 -8.381 1.00 0.00 O ATOM 0 H GLY A 15 7.693 0.088 -4.541 1.00 0.00 H new ATOM 0 HA2 GLY A 15 8.210 0.748 -6.647 1.00 0.00 H new ATOM 0 HA3 GLY A 15 9.851 0.164 -6.451 1.00 0.00 H new TER 196 GLY A 15