USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=4 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 Single : A 1 ASN : amide:sc= 1.45 K(o=1.4,f=-0.17) USER MOD Single : A 1 ASN N :NH3+ -110:sc= 0.062 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -134:sc= -0.867 (180deg=-2.67!) USER MOD Single : A 11 HIS : no HD1:sc= -0.759 K(o=-0.76,f=0.18) USER MOD Single : A 12 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -7.729 8.616 0.973 1.00 0.00 N ATOM 2 CA ASN A 1 -7.013 7.671 1.862 1.00 0.00 C ATOM 3 C ASN A 1 -5.526 7.997 1.873 1.00 0.00 C ATOM 4 O ASN A 1 -5.000 8.490 0.877 1.00 0.00 O ATOM 5 CB ASN A 1 -7.255 6.245 1.360 1.00 0.00 C ATOM 6 CG ASN A 1 -6.577 5.212 2.233 1.00 0.00 C ATOM 7 OD1 ASN A 1 -6.708 5.242 3.453 1.00 0.00 O ATOM 8 ND2 ASN A 1 -5.854 4.296 1.616 1.00 0.00 N ATOM 0 H1 ASN A 1 -8.317 9.254 1.546 1.00 0.00 H new ATOM 0 H2 ASN A 1 -7.038 9.174 0.431 1.00 0.00 H new ATOM 0 H3 ASN A 1 -8.335 8.084 0.317 1.00 0.00 H new ATOM 0 HA ASN A 1 -7.385 7.759 2.883 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -8.327 6.048 1.332 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -6.887 6.153 0.338 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -5.376 3.574 2.156 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -5.773 4.310 0.599 1.00 0.00 H new ATOM 17 N GLY A 2 -4.865 7.750 2.999 1.00 0.00 N ATOM 18 CA GLY A 2 -3.447 8.048 3.108 1.00 0.00 C ATOM 19 C GLY A 2 -2.566 6.953 2.545 1.00 0.00 C ATOM 20 O GLY A 2 -1.818 7.175 1.592 1.00 0.00 O ATOM 0 H GLY A 2 -5.285 7.349 3.838 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.236 8.981 2.585 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -3.194 8.207 4.156 1.00 0.00 H new ATOM 24 N VAL A 3 -2.649 5.770 3.134 1.00 0.00 N ATOM 25 CA VAL A 3 -1.849 4.638 2.688 1.00 0.00 C ATOM 26 C VAL A 3 -2.733 3.579 2.039 1.00 0.00 C ATOM 27 O VAL A 3 -3.655 3.056 2.665 1.00 0.00 O ATOM 28 CB VAL A 3 -1.064 4.006 3.859 1.00 0.00 C ATOM 29 CG1 VAL A 3 -0.166 2.883 3.365 1.00 0.00 C ATOM 30 CG2 VAL A 3 -0.248 5.062 4.590 1.00 0.00 C ATOM 0 H VAL A 3 -3.263 5.568 3.923 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.135 5.013 1.954 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.784 3.582 4.560 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.376 2.454 4.207 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.774 2.111 2.894 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.545 3.278 2.639 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.297 4.597 5.411 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.459 5.519 3.898 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.915 5.828 4.986 1.00 0.00 H new ATOM 40 N CYS A 4 -2.446 3.271 0.787 1.00 0.00 N ATOM 41 CA CYS A 4 -3.203 2.281 0.043 1.00 0.00 C ATOM 42 C CYS A 4 -2.463 0.946 0.025 1.00 0.00 C ATOM 43 O CYS A 4 -1.330 0.855 -0.455 1.00 0.00 O ATOM 44 CB CYS A 4 -3.456 2.775 -1.389 1.00 0.00 C ATOM 45 SG CYS A 4 -4.670 4.140 -1.523 1.00 0.00 S ATOM 0 H CYS A 4 -1.685 3.698 0.259 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.164 2.133 0.536 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.510 3.105 -1.818 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.804 1.936 -1.992 1.00 0.00 H new ATOM 50 N CYS A 5 -3.099 -0.088 0.550 1.00 0.00 N ATOM 51 CA CYS A 5 -2.494 -1.410 0.585 1.00 0.00 C ATOM 52 C CYS A 5 -2.916 -2.214 -0.640 1.00 0.00 C ATOM 53 O CYS A 5 -4.105 -2.349 -0.923 1.00 0.00 O ATOM 54 CB CYS A 5 -2.886 -2.140 1.870 1.00 0.00 C ATOM 55 SG CYS A 5 -2.483 -1.217 3.394 1.00 0.00 S ATOM 0 H CYS A 5 -4.033 -0.038 0.957 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.410 -1.301 0.570 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.957 -2.341 1.850 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.381 -3.106 1.897 1.00 0.00 H new ATOM 60 N GLY A 6 -1.936 -2.727 -1.369 1.00 0.00 N ATOM 61 CA GLY A 6 -2.218 -3.497 -2.563 1.00 0.00 C ATOM 62 C GLY A 6 -2.099 -4.992 -2.342 1.00 0.00 C ATOM 63 O GLY A 6 -2.718 -5.546 -1.433 1.00 0.00 O ATOM 0 H GLY A 6 -0.945 -2.623 -1.153 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.225 -3.265 -2.910 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.531 -3.196 -3.354 1.00 0.00 H new ATOM 67 N TYR A 7 -1.299 -5.639 -3.181 1.00 0.00 N ATOM 68 CA TYR A 7 -1.075 -7.077 -3.109 1.00 0.00 C ATOM 69 C TYR A 7 -0.180 -7.434 -1.924 1.00 0.00 C ATOM 70 O TYR A 7 0.955 -7.883 -2.091 1.00 0.00 O ATOM 71 CB TYR A 7 -0.467 -7.592 -4.420 1.00 0.00 C ATOM 72 CG TYR A 7 -0.294 -9.097 -4.463 1.00 0.00 C ATOM 73 CD1 TYR A 7 -1.326 -9.946 -4.083 1.00 0.00 C ATOM 74 CD2 TYR A 7 0.907 -9.666 -4.870 1.00 0.00 C ATOM 75 CE1 TYR A 7 -1.166 -11.318 -4.108 1.00 0.00 C ATOM 76 CE2 TYR A 7 1.072 -11.037 -4.900 1.00 0.00 C ATOM 77 CZ TYR A 7 0.034 -11.858 -4.517 1.00 0.00 C ATOM 78 OH TYR A 7 0.199 -13.224 -4.538 1.00 0.00 O ATOM 0 H TYR A 7 -0.786 -5.179 -3.933 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.039 -7.563 -2.960 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.103 -7.285 -5.250 1.00 0.00 H new ATOM 0 HB3 TYR A 7 0.504 -7.119 -4.570 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.268 -9.527 -3.763 1.00 0.00 H new ATOM 0 HD2 TYR A 7 1.724 -9.026 -5.168 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -1.978 -11.964 -3.808 1.00 0.00 H new ATOM 0 HE2 TYR A 7 2.010 -11.464 -5.222 1.00 0.00 H new ATOM 0 HH TYR A 7 1.102 -13.440 -4.852 1.00 0.00 H new ATOM 88 N LYS A 8 -0.715 -7.218 -0.732 1.00 0.00 N ATOM 89 CA LYS A 8 -0.010 -7.501 0.519 1.00 0.00 C ATOM 90 C LYS A 8 1.158 -6.544 0.722 1.00 0.00 C ATOM 91 O LYS A 8 2.229 -6.943 1.178 1.00 0.00 O ATOM 92 CB LYS A 8 0.493 -8.948 0.547 1.00 0.00 C ATOM 93 CG LYS A 8 -0.612 -9.992 0.589 1.00 0.00 C ATOM 94 CD LYS A 8 -0.098 -11.387 0.235 1.00 0.00 C ATOM 95 CE LYS A 8 1.042 -11.840 1.144 1.00 0.00 C ATOM 96 NZ LYS A 8 2.358 -11.268 0.733 1.00 0.00 N ATOM 0 H LYS A 8 -1.653 -6.840 -0.599 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.720 -7.359 1.333 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.110 -9.123 -0.334 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.136 -9.080 1.417 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.055 -10.011 1.585 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.403 -9.710 -0.106 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.919 -12.101 0.304 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.243 -11.393 -0.800 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.825 -11.544 2.170 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.102 -12.928 1.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.078 -12.018 0.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.279 -10.867 -0.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.635 -10.520 1.400 1.00 0.00 H new ATOM 110 N LEU A 9 0.931 -5.282 0.394 1.00 0.00 N ATOM 111 CA LEU A 9 1.944 -4.249 0.546 1.00 0.00 C ATOM 112 C LEU A 9 1.275 -2.882 0.586 1.00 0.00 C ATOM 113 O LEU A 9 0.538 -2.510 -0.326 1.00 0.00 O ATOM 114 CB LEU A 9 2.986 -4.331 -0.585 1.00 0.00 C ATOM 115 CG LEU A 9 2.431 -4.342 -2.017 1.00 0.00 C ATOM 116 CD1 LEU A 9 2.487 -2.952 -2.636 1.00 0.00 C ATOM 117 CD2 LEU A 9 3.198 -5.338 -2.873 1.00 0.00 C ATOM 0 H LEU A 9 0.045 -4.946 0.017 1.00 0.00 H new ATOM 0 HA LEU A 9 2.475 -4.405 1.485 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.666 -3.484 -0.487 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.579 -5.234 -0.440 1.00 0.00 H new ATOM 0 HG LEU A 9 1.386 -4.649 -1.974 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.088 -2.989 -3.650 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.892 -2.263 -2.037 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.521 -2.608 -2.665 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.794 -5.335 -3.885 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.251 -5.058 -2.902 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.100 -6.336 -2.446 1.00 0.00 H new ATOM 129 N CYS A 10 1.505 -2.149 1.657 1.00 0.00 N ATOM 130 CA CYS A 10 0.900 -0.839 1.818 1.00 0.00 C ATOM 131 C CYS A 10 1.843 0.261 1.348 1.00 0.00 C ATOM 132 O CYS A 10 2.996 0.330 1.769 1.00 0.00 O ATOM 133 CB CYS A 10 0.501 -0.624 3.279 1.00 0.00 C ATOM 134 SG CYS A 10 -0.641 -1.893 3.921 1.00 0.00 S ATOM 0 H CYS A 10 2.106 -2.437 2.429 1.00 0.00 H new ATOM 0 HA CYS A 10 0.004 -0.793 1.199 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.401 -0.613 3.894 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.034 0.356 3.379 1.00 0.00 H new ATOM 139 N HIS A 11 1.338 1.119 0.473 1.00 0.00 N ATOM 140 CA HIS A 11 2.103 2.235 -0.074 1.00 0.00 C ATOM 141 C HIS A 11 1.231 3.481 -0.071 1.00 0.00 C ATOM 142 O HIS A 11 0.025 3.377 -0.274 1.00 0.00 O ATOM 143 CB HIS A 11 2.557 1.936 -1.512 1.00 0.00 C ATOM 144 CG HIS A 11 3.759 1.044 -1.625 1.00 0.00 C ATOM 145 ND1 HIS A 11 4.223 0.565 -2.834 1.00 0.00 N ATOM 146 CD2 HIS A 11 4.606 0.558 -0.685 1.00 0.00 C ATOM 147 CE1 HIS A 11 5.297 -0.175 -2.631 1.00 0.00 C ATOM 148 NE2 HIS A 11 5.550 -0.195 -1.337 1.00 0.00 N ATOM 0 H HIS A 11 0.383 1.062 0.120 1.00 0.00 H new ATOM 0 HA HIS A 11 2.988 2.389 0.543 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.729 1.475 -2.050 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.775 2.880 -2.012 1.00 0.00 H new ATOM 0 HD2 HIS A 11 4.549 0.731 0.379 1.00 0.00 H new ATOM 0 HE1 HIS A 11 5.871 -0.678 -3.395 1.00 0.00 H new ATOM 0 HE2 HIS A 11 6.323 -0.690 -0.892 1.00 0.00 H new HETATM 156 N HYP A 12 1.808 4.672 0.160 1.00 0.00 N HETATM 157 CA HYP A 12 1.009 5.905 0.173 1.00 0.00 C HETATM 158 C HYP A 12 0.269 6.095 -1.142 1.00 0.00 C HETATM 159 O HYP A 12 0.826 5.862 -2.216 1.00 0.00 O HETATM 160 CB HYP A 12 2.024 7.031 0.375 1.00 0.00 C HETATM 161 CG HYP A 12 3.304 6.347 0.723 1.00 0.00 C HETATM 162 CD HYP A 12 3.248 4.969 0.148 1.00 0.00 C HETATM 163 OD1 HYP A 12 3.468 6.232 2.122 1.00 0.00 O HETATM 0 HD23 HYP A 12 3.813 4.256 0.749 1.00 0.00 H new HETATM 0 HD22 HYP A 12 3.660 4.934 -0.860 1.00 0.00 H new HETATM 0 HG HYP A 12 4.136 6.929 0.326 1.00 0.00 H new HETATM 0 HD1 HYP A 12 4.315 5.778 2.316 1.00 0.00 H new HETATM 0 HB3 HYP A 12 2.131 7.631 -0.529 1.00 0.00 H new HETATM 0 HB2 HYP A 12 1.710 7.706 1.171 1.00 0.00 H new HETATM 0 HA HYP A 12 0.249 5.882 0.954 1.00 0.00 H new ATOM 171 N CYS A 13 -0.984 6.495 -1.046 1.00 0.00 N ATOM 172 CA CYS A 13 -1.822 6.697 -2.221 1.00 0.00 C ATOM 173 C CYS A 13 -1.367 7.919 -3.008 1.00 0.00 C ATOM 174 O CYS A 13 -1.236 7.875 -4.229 1.00 0.00 O ATOM 175 CB CYS A 13 -3.282 6.864 -1.801 1.00 0.00 C ATOM 176 SG CYS A 13 -3.832 5.692 -0.512 1.00 0.00 S ATOM 0 H CYS A 13 -1.451 6.689 -0.160 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.730 5.820 -2.861 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.429 7.881 -1.438 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.917 6.744 -2.679 1.00 0.00 H new HETATM 181 N NH2 A 14 -1.132 9.011 -2.302 1.00 0.00 N TER 184 NH2 A 14