USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=3 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 1 ASN : amide:sc= 1.69 K(o=2.7,f=-2.3!) USER MOD Set 1.2: A 12 HYP OD1 : rot 180:sc= 1.05 USER MOD Single : A 1 ASN N :NH3+ -133:sc= 0.69 (180deg=0.213) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -0.445 9.000 7.601 1.00 0.00 N ATOM 2 CA ASN A 1 -1.350 9.285 6.460 1.00 0.00 C ATOM 3 C ASN A 1 -1.975 7.995 5.963 1.00 0.00 C ATOM 4 O ASN A 1 -1.545 6.912 6.356 1.00 0.00 O ATOM 5 CB ASN A 1 -0.544 9.941 5.335 1.00 0.00 C ATOM 6 CG ASN A 1 0.590 9.057 4.856 1.00 0.00 C ATOM 7 OD1 ASN A 1 1.479 8.710 5.630 1.00 0.00 O ATOM 8 ND2 ASN A 1 0.564 8.681 3.587 1.00 0.00 N ATOM 0 H1 ASN A 1 -0.634 9.673 8.371 1.00 0.00 H new ATOM 0 H2 ASN A 1 -0.609 8.031 7.941 1.00 0.00 H new ATOM 0 H3 ASN A 1 0.544 9.096 7.292 1.00 0.00 H new ATOM 0 HA ASN A 1 -2.144 9.959 6.782 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -1.206 10.166 4.499 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -0.140 10.891 5.685 1.00 0.00 H new ATOM 0 HD21 ASN A 1 1.301 8.080 3.218 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -0.193 8.992 2.978 1.00 0.00 H new ATOM 17 N GLY A 2 -2.980 8.111 5.103 1.00 0.00 N ATOM 18 CA GLY A 2 -3.628 6.931 4.566 1.00 0.00 C ATOM 19 C GLY A 2 -2.734 6.214 3.578 1.00 0.00 C ATOM 20 O GLY A 2 -2.243 6.821 2.625 1.00 0.00 O ATOM 0 H GLY A 2 -3.356 8.998 4.769 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.890 6.255 5.380 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -4.559 7.216 4.077 1.00 0.00 H new ATOM 24 N VAL A 3 -2.506 4.932 3.809 1.00 0.00 N ATOM 25 CA VAL A 3 -1.659 4.144 2.940 1.00 0.00 C ATOM 26 C VAL A 3 -2.486 3.237 2.037 1.00 0.00 C ATOM 27 O VAL A 3 -3.372 2.519 2.500 1.00 0.00 O ATOM 28 CB VAL A 3 -0.663 3.298 3.758 1.00 0.00 C ATOM 29 CG1 VAL A 3 0.436 4.177 4.337 1.00 0.00 C ATOM 30 CG2 VAL A 3 -1.374 2.539 4.871 1.00 0.00 C ATOM 0 H VAL A 3 -2.899 4.416 4.596 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.099 4.840 2.315 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.210 2.570 3.085 1.00 0.00 H new ATOM 0 HG11 VAL A 3 1.129 3.562 4.911 1.00 0.00 H new ATOM 0 HG12 VAL A 3 0.973 4.669 3.526 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.006 4.930 4.989 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.648 1.951 5.432 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.862 3.247 5.541 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.122 1.875 4.438 1.00 0.00 H new ATOM 40 N CYS A 4 -2.190 3.271 0.750 1.00 0.00 N ATOM 41 CA CYS A 4 -2.897 2.447 -0.214 1.00 0.00 C ATOM 42 C CYS A 4 -2.306 1.039 -0.221 1.00 0.00 C ATOM 43 O CYS A 4 -1.264 0.792 -0.831 1.00 0.00 O ATOM 44 CB CYS A 4 -2.817 3.078 -1.610 1.00 0.00 C ATOM 45 SG CYS A 4 -3.468 4.782 -1.690 1.00 0.00 S ATOM 0 H CYS A 4 -1.463 3.862 0.347 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.947 2.383 0.070 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.777 3.081 -1.938 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.371 2.455 -2.312 1.00 0.00 H new ATOM 50 N CYS A 5 -2.956 0.125 0.481 1.00 0.00 N ATOM 51 CA CYS A 5 -2.480 -1.247 0.562 1.00 0.00 C ATOM 52 C CYS A 5 -2.877 -2.024 -0.688 1.00 0.00 C ATOM 53 O CYS A 5 -4.059 -2.158 -0.998 1.00 0.00 O ATOM 54 CB CYS A 5 -3.039 -1.925 1.816 1.00 0.00 C ATOM 55 SG CYS A 5 -2.712 -1.006 3.359 1.00 0.00 S ATOM 0 H CYS A 5 -3.813 0.308 1.002 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.392 -1.237 0.627 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.116 -2.051 1.700 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.609 -2.923 1.900 1.00 0.00 H new ATOM 60 N GLY A 6 -1.879 -2.522 -1.406 1.00 0.00 N ATOM 61 CA GLY A 6 -2.134 -3.269 -2.620 1.00 0.00 C ATOM 62 C GLY A 6 -2.036 -4.768 -2.415 1.00 0.00 C ATOM 63 O GLY A 6 -2.726 -5.335 -1.568 1.00 0.00 O ATOM 0 H GLY A 6 -0.893 -2.421 -1.167 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.128 -3.021 -2.992 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.421 -2.964 -3.386 1.00 0.00 H new ATOM 67 N TYR A 7 -1.167 -5.403 -3.194 1.00 0.00 N ATOM 68 CA TYR A 7 -0.951 -6.843 -3.125 1.00 0.00 C ATOM 69 C TYR A 7 -0.153 -7.212 -1.876 1.00 0.00 C ATOM 70 O TYR A 7 0.994 -7.656 -1.957 1.00 0.00 O ATOM 71 CB TYR A 7 -0.236 -7.340 -4.390 1.00 0.00 C ATOM 72 CG TYR A 7 -0.024 -8.840 -4.429 1.00 0.00 C ATOM 73 CD1 TYR A 7 -1.059 -9.719 -4.127 1.00 0.00 C ATOM 74 CD2 TYR A 7 1.215 -9.376 -4.758 1.00 0.00 C ATOM 75 CE1 TYR A 7 -0.863 -11.086 -4.153 1.00 0.00 C ATOM 76 CE2 TYR A 7 1.418 -10.741 -4.783 1.00 0.00 C ATOM 77 CZ TYR A 7 0.377 -11.592 -4.480 1.00 0.00 C ATOM 78 OH TYR A 7 0.578 -12.953 -4.498 1.00 0.00 O ATOM 0 H TYR A 7 -0.592 -4.932 -3.892 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.923 -7.332 -3.063 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.816 -7.043 -5.263 1.00 0.00 H new ATOM 0 HB3 TYR A 7 0.732 -6.844 -4.466 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.031 -9.326 -3.868 1.00 0.00 H new ATOM 0 HD2 TYR A 7 2.033 -8.713 -4.998 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -1.677 -11.755 -3.918 1.00 0.00 H new ATOM 0 HE2 TYR A 7 2.388 -11.140 -5.039 1.00 0.00 H new ATOM 0 HH TYR A 7 1.506 -13.143 -4.749 1.00 0.00 H new ATOM 88 N LYS A 8 -0.779 -7.005 -0.727 1.00 0.00 N ATOM 89 CA LYS A 8 -0.170 -7.298 0.570 1.00 0.00 C ATOM 90 C LYS A 8 1.020 -6.370 0.814 1.00 0.00 C ATOM 91 O LYS A 8 2.078 -6.786 1.288 1.00 0.00 O ATOM 92 CB LYS A 8 0.255 -8.772 0.635 1.00 0.00 C ATOM 93 CG LYS A 8 0.674 -9.252 2.016 1.00 0.00 C ATOM 94 CD LYS A 8 1.359 -10.606 1.939 1.00 0.00 C ATOM 95 CE LYS A 8 2.606 -10.542 1.068 1.00 0.00 C ATOM 96 NZ LYS A 8 3.226 -11.881 0.881 1.00 0.00 N ATOM 0 H LYS A 8 -1.725 -6.629 -0.663 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.904 -7.123 1.357 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.572 -9.390 0.286 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.084 -8.928 -0.056 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.348 -8.525 2.468 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.201 -9.320 2.662 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.629 -10.938 2.942 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.667 -11.344 1.534 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.347 -10.123 0.095 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.331 -9.867 1.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.072 -11.791 0.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.497 -12.270 1.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.544 -12.519 0.423 1.00 0.00 H new ATOM 110 N LEU A 9 0.825 -5.103 0.489 1.00 0.00 N ATOM 111 CA LEU A 9 1.853 -4.092 0.665 1.00 0.00 C ATOM 112 C LEU A 9 1.209 -2.716 0.682 1.00 0.00 C ATOM 113 O LEU A 9 0.615 -2.287 -0.307 1.00 0.00 O ATOM 114 CB LEU A 9 2.892 -4.174 -0.460 1.00 0.00 C ATOM 115 CG LEU A 9 4.050 -3.178 -0.352 1.00 0.00 C ATOM 116 CD1 LEU A 9 4.867 -3.436 0.905 1.00 0.00 C ATOM 117 CD2 LEU A 9 4.933 -3.254 -1.588 1.00 0.00 C ATOM 0 H LEU A 9 -0.047 -4.748 0.097 1.00 0.00 H new ATOM 0 HA LEU A 9 2.363 -4.267 1.612 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.303 -5.183 -0.481 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.386 -4.016 -1.412 1.00 0.00 H new ATOM 0 HG LEU A 9 3.633 -2.173 -0.286 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.684 -2.717 0.962 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.229 -3.330 1.782 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.274 -4.447 0.873 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.751 -2.540 -1.495 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.339 -4.261 -1.683 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.342 -3.016 -2.472 1.00 0.00 H new ATOM 129 N CYS A 10 1.310 -2.036 1.809 1.00 0.00 N ATOM 130 CA CYS A 10 0.722 -0.717 1.950 1.00 0.00 C ATOM 131 C CYS A 10 1.696 0.364 1.501 1.00 0.00 C ATOM 132 O CYS A 10 2.837 0.423 1.958 1.00 0.00 O ATOM 133 CB CYS A 10 0.287 -0.488 3.396 1.00 0.00 C ATOM 134 SG CYS A 10 -0.918 -1.715 4.001 1.00 0.00 S ATOM 0 H CYS A 10 1.794 -2.375 2.640 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.157 -0.660 1.308 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.167 -0.509 4.039 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.147 0.508 3.482 1.00 0.00 H new ATOM 139 N HIS A 11 1.238 1.213 0.598 1.00 0.00 N ATOM 140 CA HIS A 11 2.052 2.295 0.069 1.00 0.00 C ATOM 141 C HIS A 11 1.149 3.454 -0.323 1.00 0.00 C ATOM 142 O HIS A 11 0.166 3.253 -1.021 1.00 0.00 O ATOM 143 CB HIS A 11 2.844 1.803 -1.153 1.00 0.00 C ATOM 144 CG HIS A 11 3.720 2.845 -1.781 1.00 0.00 C ATOM 145 ND1 HIS A 11 4.835 3.370 -1.160 1.00 0.00 N ATOM 146 CD2 HIS A 11 3.635 3.464 -2.983 1.00 0.00 C ATOM 147 CE1 HIS A 11 5.394 4.268 -1.951 1.00 0.00 C ATOM 148 NE2 HIS A 11 4.687 4.343 -3.063 1.00 0.00 N ATOM 0 H HIS A 11 0.295 1.173 0.211 1.00 0.00 H new ATOM 0 HA HIS A 11 2.757 2.629 0.830 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.463 0.957 -0.854 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.143 1.435 -1.902 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.881 3.297 -3.738 1.00 0.00 H new ATOM 0 HE1 HIS A 11 6.280 4.844 -1.726 1.00 0.00 H new ATOM 0 HE2 HIS A 11 4.889 4.955 -3.854 1.00 0.00 H new HETATM 156 N HYP A 12 1.460 4.683 0.121 1.00 0.00 N HETATM 157 CA HYP A 12 0.634 5.842 -0.215 1.00 0.00 C HETATM 158 C HYP A 12 0.514 6.031 -1.720 1.00 0.00 C HETATM 159 O HYP A 12 1.498 5.888 -2.450 1.00 0.00 O HETATM 160 CB HYP A 12 1.363 7.033 0.410 1.00 0.00 C HETATM 161 CG HYP A 12 2.494 6.458 1.206 1.00 0.00 C HETATM 162 CD HYP A 12 2.325 4.968 1.272 1.00 0.00 C HETATM 163 OD1 HYP A 12 2.496 6.956 2.527 1.00 0.00 O HETATM 0 HD23 HYP A 12 1.866 4.655 2.210 1.00 0.00 H new HETATM 0 HD22 HYP A 12 3.281 4.450 1.197 1.00 0.00 H new HETATM 0 HG HYP A 12 3.430 6.735 0.721 1.00 0.00 H new HETATM 0 HD1 HYP A 12 3.244 6.563 3.024 1.00 0.00 H new HETATM 0 HB3 HYP A 12 1.733 7.711 -0.359 1.00 0.00 H new HETATM 0 HB2 HYP A 12 0.692 7.610 1.047 1.00 0.00 H new HETATM 0 HA HYP A 12 -0.384 5.725 0.156 1.00 0.00 H new ATOM 171 N CYS A 13 -0.692 6.340 -2.169 1.00 0.00 N ATOM 172 CA CYS A 13 -0.959 6.543 -3.586 1.00 0.00 C ATOM 173 C CYS A 13 -0.194 7.751 -4.115 1.00 0.00 C ATOM 174 O CYS A 13 -0.451 8.886 -3.714 1.00 0.00 O ATOM 175 CB CYS A 13 -2.459 6.731 -3.827 1.00 0.00 C ATOM 176 SG CYS A 13 -3.457 5.209 -3.676 1.00 0.00 S ATOM 0 H CYS A 13 -1.508 6.457 -1.568 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.622 5.656 -4.122 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.837 7.468 -3.118 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.603 7.145 -4.825 1.00 0.00 H new HETATM 181 N NH2 A 14 0.752 7.508 -5.009 1.00 0.00 N TER 184 NH2 A 14