USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 228 hydrogens (0 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 Single : A 6 HIS : no HE2:sc= -0.297 K(o=-0.3,f=-2.8!) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.098) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.991 K(o=-0.99,f=-5.1!) USER MOD Single : A 16 ASN : amide:sc= -0.974 K(o=-0.97,f=-16!) USER MOD Single : A 23 GLN : amide:sc= -0.927 K(o=-0.93,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 0.145 2.962 -9.636 1.00 1.05 N ATOM 14 CA CYS A 2 0.100 2.906 -8.181 1.00 0.76 C ATOM 15 C CYS A 2 -0.095 1.482 -7.739 1.00 0.64 C ATOM 16 O CYS A 2 -0.550 0.566 -8.433 1.00 0.82 O ATOM 17 CB CYS A 2 -1.054 3.762 -7.654 1.00 0.94 C ATOM 18 SG CYS A 2 -2.706 3.084 -8.039 1.00 0.92 S ATOM 0 HA CYS A 2 1.039 3.291 -7.784 1.00 0.76 H new ATOM 0 HB2 CYS A 2 -0.955 3.863 -6.573 1.00 0.94 H new ATOM 0 HB3 CYS A 2 -0.974 4.764 -8.077 1.00 0.94 H new ATOM 23 N GLY A 3 0.290 1.257 -6.489 1.00 0.51 N ATOM 24 CA GLY A 3 -0.023 0.005 -5.831 1.00 0.60 C ATOM 25 C GLY A 3 -1.518 -0.143 -5.646 1.00 0.51 C ATOM 26 O GLY A 3 -2.207 0.835 -5.326 1.00 0.55 O ATOM 0 H GLY A 3 0.814 1.921 -5.919 1.00 0.51 H new ATOM 0 HA2 GLY A 3 0.360 -0.827 -6.422 1.00 0.60 H new ATOM 0 HA3 GLY A 3 0.474 -0.037 -4.862 1.00 0.60 H new ATOM 30 N ILE A 4 -2.018 -1.347 -5.872 1.00 0.46 N ATOM 31 CA ILE A 4 -3.449 -1.613 -5.812 1.00 0.44 C ATOM 32 C ILE A 4 -3.798 -2.483 -4.626 1.00 0.39 C ATOM 33 O ILE A 4 -3.006 -2.886 -3.773 1.00 0.41 O ATOM 34 CB ILE A 4 -3.955 -2.253 -7.118 1.00 0.46 C ATOM 35 CG1 ILE A 4 -3.013 -3.370 -7.572 1.00 0.45 C ATOM 36 CG2 ILE A 4 -4.094 -1.195 -8.200 1.00 0.66 C ATOM 37 CD1 ILE A 4 -3.461 -4.062 -8.842 1.00 0.75 C ATOM 0 H ILE A 4 -1.450 -2.163 -6.101 1.00 0.46 H new ATOM 0 HA ILE A 4 -3.951 -0.653 -5.688 1.00 0.44 H new ATOM 0 HB ILE A 4 -4.935 -2.692 -6.933 1.00 0.46 H new ATOM 0 HG12 ILE A 4 -2.018 -2.954 -7.727 1.00 0.45 H new ATOM 0 HG13 ILE A 4 -2.929 -4.109 -6.775 1.00 0.45 H new ATOM 0 HG21 ILE A 4 -4.452 -1.659 -9.119 1.00 0.66 H new ATOM 0 HG22 ILE A 4 -4.805 -0.435 -7.876 1.00 0.66 H new ATOM 0 HG23 ILE A 4 -3.125 -0.731 -8.382 1.00 0.66 H new ATOM 0 HD11 ILE A 4 -2.746 -4.842 -9.103 1.00 0.75 H new ATOM 0 HD12 ILE A 4 -4.443 -4.508 -8.686 1.00 0.75 H new ATOM 0 HD13 ILE A 4 -3.517 -3.335 -9.652 1.00 0.75 H new ATOM 49 N LEU A 5 -5.097 -2.819 -4.595 1.00 0.45 N ATOM 50 CA LEU A 5 -5.786 -3.387 -3.420 1.00 0.57 C ATOM 51 C LEU A 5 -4.985 -4.432 -2.670 1.00 0.54 C ATOM 52 O LEU A 5 -5.017 -4.590 -1.452 1.00 0.78 O ATOM 53 CB LEU A 5 -7.168 -3.953 -3.797 1.00 0.72 C ATOM 54 CG LEU A 5 -7.205 -4.997 -4.923 1.00 0.75 C ATOM 55 CD1 LEU A 5 -8.485 -5.817 -4.840 1.00 1.02 C ATOM 56 CD2 LEU A 5 -7.115 -4.327 -6.285 1.00 1.25 C ATOM 0 H LEU A 5 -5.712 -2.702 -5.400 1.00 0.45 H new ATOM 0 HA LEU A 5 -5.909 -2.546 -2.737 1.00 0.57 H new ATOM 0 HB2 LEU A 5 -7.607 -4.400 -2.905 1.00 0.72 H new ATOM 0 HB3 LEU A 5 -7.809 -3.120 -4.085 1.00 0.72 H new ATOM 0 HG LEU A 5 -6.346 -5.657 -4.800 1.00 0.75 H new ATOM 0 HD11 LEU A 5 -8.498 -6.553 -5.644 1.00 1.02 H new ATOM 0 HD12 LEU A 5 -8.528 -6.329 -3.879 1.00 1.02 H new ATOM 0 HD13 LEU A 5 -9.347 -5.157 -4.938 1.00 1.02 H new ATOM 0 HD21 LEU A 5 -7.143 -5.086 -7.067 1.00 1.25 H new ATOM 0 HD22 LEU A 5 -7.956 -3.645 -6.411 1.00 1.25 H new ATOM 0 HD23 LEU A 5 -6.181 -3.769 -6.355 1.00 1.25 H new ATOM 68 N HIS A 6 -4.215 -5.219 -3.415 1.00 0.45 N ATOM 69 CA HIS A 6 -3.378 -6.247 -2.792 1.00 0.63 C ATOM 70 C HIS A 6 -2.077 -6.409 -3.543 1.00 0.57 C ATOM 71 O HIS A 6 -1.496 -7.478 -3.757 1.00 0.79 O ATOM 72 CB HIS A 6 -4.122 -7.596 -2.695 1.00 0.86 C ATOM 73 CG HIS A 6 -4.429 -8.235 -4.015 1.00 0.90 C ATOM 74 ND1 HIS A 6 -3.488 -8.918 -4.752 1.00 1.09 N ATOM 75 CD2 HIS A 6 -5.576 -8.293 -4.730 1.00 0.95 C ATOM 76 CE1 HIS A 6 -4.035 -9.359 -5.864 1.00 1.23 C ATOM 77 NE2 HIS A 6 -5.305 -8.996 -5.876 1.00 1.17 N ATOM 0 H HIS A 6 -4.151 -5.170 -4.432 1.00 0.45 H new ATOM 0 HA HIS A 6 -3.151 -5.918 -1.778 1.00 0.63 H new ATOM 0 HB2 HIS A 6 -3.520 -8.286 -2.103 1.00 0.86 H new ATOM 0 HB3 HIS A 6 -5.056 -7.443 -2.154 1.00 0.86 H new ATOM 0 HD1 HIS A 6 -2.516 -9.060 -4.478 1.00 1.09 H new ATOM 0 HD2 HIS A 6 -6.528 -7.865 -4.450 1.00 0.95 H new ATOM 0 HE1 HIS A 6 -3.531 -9.922 -6.636 1.00 1.23 H new ATOM 86 N ASP A 7 -1.558 -5.271 -3.984 1.00 0.37 N ATOM 87 CA ASP A 7 -0.278 -5.243 -4.692 1.00 0.33 C ATOM 88 C ASP A 7 0.830 -5.113 -3.681 1.00 0.31 C ATOM 89 O ASP A 7 0.787 -4.444 -2.650 1.00 0.44 O ATOM 90 CB ASP A 7 -0.235 -4.090 -5.699 1.00 0.39 C ATOM 91 CG ASP A 7 0.921 -4.212 -6.680 1.00 0.58 C ATOM 92 OD1 ASP A 7 0.880 -5.110 -7.548 1.00 0.96 O ATOM 93 OD2 ASP A 7 1.870 -3.410 -6.595 1.00 0.97 O ATOM 0 H ASP A 7 -1.998 -4.358 -3.867 1.00 0.37 H new ATOM 0 HA ASP A 7 -0.153 -6.169 -5.254 1.00 0.33 H new ATOM 0 HB2 ASP A 7 -1.174 -4.060 -6.252 1.00 0.39 H new ATOM 0 HB3 ASP A 7 -0.152 -3.146 -5.161 1.00 0.39 H new ATOM 98 N ASN A 8 1.915 -5.820 -3.984 1.00 0.37 N ATOM 99 CA ASN A 8 3.054 -5.937 -3.069 1.00 0.39 C ATOM 100 C ASN A 8 3.797 -4.632 -2.995 1.00 0.41 C ATOM 101 O ASN A 8 4.055 -3.896 -3.949 1.00 0.57 O ATOM 102 CB ASN A 8 3.995 -7.057 -3.530 1.00 0.55 C ATOM 103 CG ASN A 8 4.718 -6.733 -4.828 1.00 1.40 C ATOM 104 OD1 ASN A 8 4.183 -6.942 -5.919 1.00 2.09 O ATOM 105 ND2 ASN A 8 5.942 -6.245 -4.718 1.00 2.19 N ATOM 0 H ASN A 8 2.033 -6.325 -4.862 1.00 0.37 H new ATOM 0 HA ASN A 8 2.679 -6.184 -2.076 1.00 0.39 H new ATOM 0 HB2 ASN A 8 4.731 -7.249 -2.749 1.00 0.55 H new ATOM 0 HB3 ASN A 8 3.421 -7.975 -3.660 1.00 0.55 H new ATOM 0 HD21 ASN A 8 6.481 -6.026 -5.556 1.00 2.19 H new ATOM 0 HD22 ASN A 8 6.347 -6.087 -3.795 1.00 2.19 H new ATOM 112 N CYS A 9 4.182 -4.301 -1.765 1.00 0.34 N ATOM 113 CA CYS A 9 4.952 -3.087 -1.504 1.00 0.41 C ATOM 114 C CYS A 9 5.482 -3.110 -0.090 1.00 0.44 C ATOM 115 O CYS A 9 5.256 -3.976 0.759 1.00 0.62 O ATOM 116 CB CYS A 9 4.099 -1.831 -1.750 1.00 0.59 C ATOM 117 SG CYS A 9 2.843 -1.481 -0.474 1.00 1.11 S ATOM 0 H CYS A 9 3.974 -4.855 -0.934 1.00 0.34 H new ATOM 0 HA CYS A 9 5.795 -3.053 -2.194 1.00 0.41 H new ATOM 0 HB2 CYS A 9 4.763 -0.970 -1.829 1.00 0.59 H new ATOM 0 HB3 CYS A 9 3.597 -1.935 -2.712 1.00 0.59 H new ATOM 122 N VAL A 10 6.277 -2.085 0.192 1.00 0.51 N ATOM 123 CA VAL A 10 6.885 -1.911 1.501 1.00 0.66 C ATOM 124 C VAL A 10 6.258 -0.714 2.158 1.00 0.62 C ATOM 125 O VAL A 10 5.898 0.307 1.577 1.00 0.93 O ATOM 126 CB VAL A 10 8.415 -1.706 1.393 1.00 0.93 C ATOM 127 CG1 VAL A 10 9.049 -1.597 2.774 1.00 1.70 C ATOM 128 CG2 VAL A 10 9.054 -2.832 0.593 1.00 1.52 C ATOM 0 H VAL A 10 6.516 -1.355 -0.479 1.00 0.51 H new ATOM 0 HA VAL A 10 6.715 -2.810 2.093 1.00 0.66 H new ATOM 0 HB VAL A 10 8.594 -0.769 0.866 1.00 0.93 H new ATOM 0 HG11 VAL A 10 10.125 -1.453 2.670 1.00 1.70 H new ATOM 0 HG12 VAL A 10 8.619 -0.748 3.306 1.00 1.70 H new ATOM 0 HG13 VAL A 10 8.858 -2.511 3.335 1.00 1.70 H new ATOM 0 HG21 VAL A 10 10.130 -2.668 0.529 1.00 1.52 H new ATOM 0 HG22 VAL A 10 8.861 -3.784 1.087 1.00 1.52 H new ATOM 0 HG23 VAL A 10 8.630 -2.851 -0.411 1.00 1.52 H new ATOM 138 N TYR A 11 6.110 -0.838 3.475 1.00 0.92 N ATOM 139 CA TYR A 11 5.479 0.199 4.288 1.00 1.15 C ATOM 140 C TYR A 11 6.330 1.445 4.295 1.00 1.00 C ATOM 141 O TYR A 11 7.128 1.787 5.174 1.00 1.61 O ATOM 142 CB TYR A 11 5.246 -0.314 5.712 1.00 1.97 C ATOM 143 CG TYR A 11 4.602 0.693 6.645 1.00 2.55 C ATOM 144 CD1 TYR A 11 3.268 1.054 6.497 1.00 3.30 C ATOM 145 CD2 TYR A 11 5.330 1.279 7.675 1.00 2.90 C ATOM 146 CE1 TYR A 11 2.679 1.970 7.349 1.00 4.26 C ATOM 147 CE2 TYR A 11 4.747 2.194 8.529 1.00 3.82 C ATOM 148 CZ TYR A 11 3.424 2.535 8.362 1.00 4.46 C ATOM 149 OH TYR A 11 2.843 3.446 9.215 1.00 5.54 O ATOM 0 H TYR A 11 6.421 -1.652 4.005 1.00 0.92 H new ATOM 0 HA TYR A 11 4.511 0.450 3.854 1.00 1.15 H new ATOM 0 HB2 TYR A 11 4.616 -1.203 5.666 1.00 1.97 H new ATOM 0 HB3 TYR A 11 6.202 -0.622 6.135 1.00 1.97 H new ATOM 0 HD1 TYR A 11 2.682 0.612 5.704 1.00 3.30 H new ATOM 0 HD2 TYR A 11 6.368 1.014 7.809 1.00 2.90 H new ATOM 0 HE1 TYR A 11 1.641 2.241 7.222 1.00 4.26 H new ATOM 0 HE2 TYR A 11 5.326 2.640 9.324 1.00 3.82 H new ATOM 0 HH TYR A 11 3.505 3.747 9.872 1.00 5.54 H new ATOM 159 N VAL A 12 6.162 2.185 3.210 1.00 0.59 N ATOM 160 CA VAL A 12 6.809 3.477 3.033 1.00 0.92 C ATOM 161 C VAL A 12 5.769 4.509 2.665 1.00 0.73 C ATOM 162 O VAL A 12 5.535 4.920 1.533 1.00 1.16 O ATOM 163 CB VAL A 12 7.918 3.425 1.946 1.00 1.65 C ATOM 164 CG1 VAL A 12 9.090 2.577 2.410 1.00 2.26 C ATOM 165 CG2 VAL A 12 7.381 2.890 0.623 1.00 2.45 C ATOM 0 H VAL A 12 5.572 1.907 2.426 1.00 0.59 H new ATOM 0 HA VAL A 12 7.289 3.749 3.973 1.00 0.92 H new ATOM 0 HB VAL A 12 8.262 4.447 1.786 1.00 1.65 H new ATOM 0 HG11 VAL A 12 9.854 2.555 1.633 1.00 2.26 H new ATOM 0 HG12 VAL A 12 9.511 3.005 3.320 1.00 2.26 H new ATOM 0 HG13 VAL A 12 8.748 1.562 2.611 1.00 2.26 H new ATOM 0 HG21 VAL A 12 8.184 2.868 -0.113 1.00 2.45 H new ATOM 0 HG22 VAL A 12 6.994 1.881 0.769 1.00 2.45 H new ATOM 0 HG23 VAL A 12 6.580 3.538 0.267 1.00 2.45 H new ATOM 175 N PRO A 13 5.046 4.992 3.697 1.00 1.01 N ATOM 176 CA PRO A 13 3.953 5.960 3.514 1.00 1.29 C ATOM 177 C PRO A 13 4.419 7.229 2.848 1.00 1.09 C ATOM 178 O PRO A 13 3.865 7.798 1.907 1.00 1.07 O ATOM 179 CB PRO A 13 3.464 6.240 4.942 1.00 2.06 C ATOM 180 CG PRO A 13 4.557 5.767 5.839 1.00 2.35 C ATOM 181 CD PRO A 13 5.233 4.639 5.113 1.00 1.71 C ATOM 0 HA PRO A 13 3.172 5.570 2.862 1.00 1.29 H new ATOM 0 HB2 PRO A 13 3.269 7.302 5.088 1.00 2.06 H new ATOM 0 HB3 PRO A 13 2.532 5.713 5.148 1.00 2.06 H new ATOM 0 HG2 PRO A 13 5.262 6.571 6.052 1.00 2.35 H new ATOM 0 HG3 PRO A 13 4.158 5.431 6.796 1.00 2.35 H new ATOM 0 HD2 PRO A 13 6.289 4.567 5.374 1.00 1.71 H new ATOM 0 HD3 PRO A 13 4.779 3.677 5.352 1.00 1.71 H new ATOM 189 N ALA A 14 5.561 7.700 3.345 1.00 1.33 N ATOM 190 CA ALA A 14 6.157 8.948 2.869 1.00 1.64 C ATOM 191 C ALA A 14 6.566 8.820 1.424 1.00 1.58 C ATOM 192 O ALA A 14 6.683 9.743 0.619 1.00 1.81 O ATOM 193 CB ALA A 14 7.350 9.324 3.732 1.00 2.17 C ATOM 0 H ALA A 14 6.094 7.235 4.080 1.00 1.33 H new ATOM 0 HA ALA A 14 5.412 9.741 2.944 1.00 1.64 H new ATOM 0 HB1 ALA A 14 7.784 10.255 3.367 1.00 2.17 H new ATOM 0 HB2 ALA A 14 7.025 9.455 4.764 1.00 2.17 H new ATOM 0 HB3 ALA A 14 8.097 8.532 3.685 1.00 2.17 H new ATOM 199 N GLN A 15 6.795 7.570 1.049 1.00 1.44 N ATOM 200 CA GLN A 15 7.198 7.229 -0.308 1.00 1.44 C ATOM 201 C GLN A 15 6.160 6.341 -0.932 1.00 1.09 C ATOM 202 O GLN A 15 6.376 5.459 -1.760 1.00 1.16 O ATOM 203 CB GLN A 15 8.557 6.522 -0.298 1.00 1.84 C ATOM 204 CG GLN A 15 9.728 7.444 0.012 1.00 2.46 C ATOM 205 CD GLN A 15 10.053 8.387 -1.130 1.00 2.98 C ATOM 206 OE1 GLN A 15 9.178 8.782 -1.903 1.00 3.41 O ATOM 207 NE2 GLN A 15 11.316 8.759 -1.243 1.00 3.57 N ATOM 0 H GLN A 15 6.707 6.768 1.672 1.00 1.44 H new ATOM 0 HA GLN A 15 7.288 8.144 -0.893 1.00 1.44 H new ATOM 0 HB2 GLN A 15 8.533 5.720 0.440 1.00 1.84 H new ATOM 0 HB3 GLN A 15 8.721 6.056 -1.270 1.00 1.84 H new ATOM 0 HG2 GLN A 15 9.499 8.027 0.904 1.00 2.46 H new ATOM 0 HG3 GLN A 15 10.607 6.842 0.241 1.00 2.46 H new ATOM 0 HE21 GLN A 15 12.011 8.410 -0.583 1.00 3.57 H new ATOM 0 HE22 GLN A 15 11.595 9.395 -1.990 1.00 3.57 H new ATOM 216 N ASN A 16 4.918 6.587 -0.492 1.00 0.85 N ATOM 217 CA ASN A 16 3.763 5.775 -0.885 1.00 0.74 C ATOM 218 C ASN A 16 3.670 5.661 -2.393 1.00 0.63 C ATOM 219 O ASN A 16 3.387 6.578 -3.168 1.00 0.65 O ATOM 220 CB ASN A 16 2.472 6.390 -0.329 1.00 0.93 C ATOM 221 CG ASN A 16 1.286 5.440 -0.400 1.00 0.87 C ATOM 222 OD1 ASN A 16 1.259 4.525 -1.217 1.00 1.63 O ATOM 223 ND2 ASN A 16 0.285 5.660 0.443 1.00 1.28 N ATOM 0 H ASN A 16 4.689 7.351 0.143 1.00 0.85 H new ATOM 0 HA ASN A 16 3.893 4.775 -0.471 1.00 0.74 H new ATOM 0 HB2 ASN A 16 2.633 6.685 0.708 1.00 0.93 H new ATOM 0 HB3 ASN A 16 2.238 7.297 -0.886 1.00 0.93 H new ATOM 0 HD21 ASN A 16 -0.539 5.059 0.424 1.00 1.28 H new ATOM 0 HD22 ASN A 16 0.340 6.430 1.110 1.00 1.28 H new ATOM 230 N PRO A 17 3.943 4.437 -2.885 1.00 0.65 N ATOM 231 CA PRO A 17 3.857 4.099 -4.300 1.00 0.61 C ATOM 232 C PRO A 17 2.522 3.488 -4.644 1.00 0.60 C ATOM 233 O PRO A 17 2.198 2.986 -5.723 1.00 0.86 O ATOM 234 CB PRO A 17 4.978 3.074 -4.450 1.00 0.79 C ATOM 235 CG PRO A 17 5.056 2.380 -3.121 1.00 0.94 C ATOM 236 CD PRO A 17 4.388 3.272 -2.100 1.00 0.84 C ATOM 0 HA PRO A 17 3.951 4.962 -4.959 1.00 0.61 H new ATOM 0 HB2 PRO A 17 4.761 2.367 -5.251 1.00 0.79 H new ATOM 0 HB3 PRO A 17 5.923 3.557 -4.698 1.00 0.79 H new ATOM 0 HG2 PRO A 17 4.560 1.411 -3.166 1.00 0.94 H new ATOM 0 HG3 PRO A 17 6.094 2.194 -2.846 1.00 0.94 H new ATOM 0 HD2 PRO A 17 3.548 2.770 -1.619 1.00 0.84 H new ATOM 0 HD3 PRO A 17 5.080 3.563 -1.310 1.00 0.84 H new ATOM 244 N CYS A 18 1.670 3.536 -3.635 1.00 0.52 N ATOM 245 CA CYS A 18 0.344 2.953 -3.697 1.00 0.52 C ATOM 246 C CYS A 18 -0.649 4.065 -3.906 1.00 0.44 C ATOM 247 O CYS A 18 -0.451 5.255 -3.647 1.00 0.49 O ATOM 248 CB CYS A 18 0.070 2.217 -2.385 1.00 0.71 C ATOM 249 SG CYS A 18 -1.212 0.933 -2.483 1.00 1.03 S ATOM 0 H CYS A 18 1.882 3.984 -2.744 1.00 0.52 H new ATOM 0 HA CYS A 18 0.262 2.242 -4.519 1.00 0.52 H new ATOM 0 HB2 CYS A 18 0.997 1.759 -2.042 1.00 0.71 H new ATOM 0 HB3 CYS A 18 -0.224 2.947 -1.630 1.00 0.71 H new ATOM 254 N CYS A 19 -1.807 3.681 -4.439 1.00 0.43 N ATOM 255 CA CYS A 19 -2.878 4.645 -4.663 1.00 0.44 C ATOM 256 C CYS A 19 -3.364 5.183 -3.346 1.00 0.40 C ATOM 257 O CYS A 19 -3.528 4.539 -2.302 1.00 0.41 O ATOM 258 CB CYS A 19 -4.032 4.035 -5.453 1.00 0.56 C ATOM 259 SG CYS A 19 -4.000 4.425 -7.237 1.00 1.12 S ATOM 0 H CYS A 19 -2.025 2.725 -4.719 1.00 0.43 H new ATOM 0 HA CYS A 19 -2.476 5.464 -5.259 1.00 0.44 H new ATOM 0 HB2 CYS A 19 -4.012 2.952 -5.328 1.00 0.56 H new ATOM 0 HB3 CYS A 19 -4.973 4.387 -5.031 1.00 0.56 H new ATOM 264 N ARG A 20 -3.595 6.486 -3.392 1.00 0.50 N ATOM 265 CA ARG A 20 -3.998 7.253 -2.220 1.00 0.57 C ATOM 266 C ARG A 20 -5.359 6.802 -1.757 1.00 0.49 C ATOM 267 O ARG A 20 -6.436 7.054 -2.301 1.00 0.63 O ATOM 268 CB ARG A 20 -3.994 8.750 -2.537 1.00 0.81 C ATOM 269 CG ARG A 20 -4.274 9.632 -1.335 1.00 1.60 C ATOM 270 CD ARG A 20 -3.959 11.090 -1.631 1.00 2.27 C ATOM 271 NE ARG A 20 -4.286 11.968 -0.505 1.00 2.90 N ATOM 272 CZ ARG A 20 -3.378 12.630 0.216 1.00 3.86 C ATOM 273 NH1 ARG A 20 -2.082 12.441 0.000 1.00 4.34 N ATOM 274 NH2 ARG A 20 -3.765 13.463 1.175 1.00 4.72 N ATOM 0 H ARG A 20 -3.509 7.043 -4.242 1.00 0.50 H new ATOM 0 HA ARG A 20 -3.284 7.078 -1.415 1.00 0.57 H new ATOM 0 HB2 ARG A 20 -3.025 9.020 -2.956 1.00 0.81 H new ATOM 0 HB3 ARG A 20 -4.741 8.951 -3.305 1.00 0.81 H new ATOM 0 HG2 ARG A 20 -5.321 9.536 -1.047 1.00 1.60 H new ATOM 0 HG3 ARG A 20 -3.678 9.294 -0.487 1.00 1.60 H new ATOM 0 HD2 ARG A 20 -2.900 11.189 -1.871 1.00 2.27 H new ATOM 0 HD3 ARG A 20 -4.517 11.409 -2.512 1.00 2.27 H new ATOM 0 HE ARG A 20 -5.269 12.081 -0.256 1.00 2.90 H new ATOM 0 HH11 ARG A 20 -1.775 11.787 -0.720 1.00 4.34 H new ATOM 0 HH12 ARG A 20 -1.393 12.950 0.554 1.00 4.34 H new ATOM 0 HH21 ARG A 20 -4.758 13.599 1.363 1.00 4.72 H new ATOM 0 HH22 ARG A 20 -3.069 13.967 1.724 1.00 4.72 H new ATOM 288 N GLY A 21 -5.305 6.068 -0.652 1.00 0.42 N ATOM 289 CA GLY A 21 -6.491 5.450 -0.091 1.00 0.43 C ATOM 290 C GLY A 21 -6.225 4.008 0.280 1.00 0.40 C ATOM 291 O GLY A 21 -7.054 3.344 0.914 1.00 0.55 O ATOM 0 H GLY A 21 -4.448 5.888 -0.129 1.00 0.42 H new ATOM 0 HA2 GLY A 21 -6.811 6.004 0.792 1.00 0.43 H new ATOM 0 HA3 GLY A 21 -7.307 5.500 -0.812 1.00 0.43 H new ATOM 295 N LEU A 22 -5.066 3.516 -0.146 1.00 0.31 N ATOM 296 CA LEU A 22 -4.631 2.171 0.178 1.00 0.33 C ATOM 297 C LEU A 22 -3.386 2.236 1.018 1.00 0.39 C ATOM 298 O LEU A 22 -2.377 2.909 0.779 1.00 0.50 O ATOM 299 CB LEU A 22 -4.371 1.353 -1.093 1.00 0.38 C ATOM 300 CG LEU A 22 -5.590 1.121 -1.994 1.00 0.48 C ATOM 301 CD1 LEU A 22 -5.985 2.390 -2.731 1.00 1.25 C ATOM 302 CD2 LEU A 22 -5.306 0.013 -2.984 1.00 1.15 C ATOM 0 H LEU A 22 -4.408 4.040 -0.723 1.00 0.31 H new ATOM 0 HA LEU A 22 -5.423 1.674 0.738 1.00 0.33 H new ATOM 0 HB2 LEU A 22 -3.601 1.858 -1.677 1.00 0.38 H new ATOM 0 HB3 LEU A 22 -3.967 0.383 -0.803 1.00 0.38 H new ATOM 0 HG LEU A 22 -6.424 0.828 -1.357 1.00 0.48 H new ATOM 0 HD11 LEU A 22 -6.852 2.190 -3.360 1.00 1.25 H new ATOM 0 HD12 LEU A 22 -6.232 3.168 -2.009 1.00 1.25 H new ATOM 0 HD13 LEU A 22 -5.154 2.723 -3.353 1.00 1.25 H new ATOM 0 HD21 LEU A 22 -6.179 -0.142 -3.618 1.00 1.15 H new ATOM 0 HD22 LEU A 22 -4.453 0.289 -3.604 1.00 1.15 H new ATOM 0 HD23 LEU A 22 -5.081 -0.907 -2.445 1.00 1.15 H new ATOM 314 N GLN A 23 -3.453 1.481 2.104 1.00 0.43 N ATOM 315 CA GLN A 23 -2.374 1.426 3.077 1.00 0.54 C ATOM 316 C GLN A 23 -1.310 0.470 2.606 1.00 0.41 C ATOM 317 O GLN A 23 -1.329 -0.753 2.742 1.00 0.42 O ATOM 318 CB GLN A 23 -2.904 0.984 4.448 1.00 0.76 C ATOM 319 CG GLN A 23 -3.959 1.913 5.035 1.00 1.45 C ATOM 320 CD GLN A 23 -4.506 1.414 6.362 1.00 2.11 C ATOM 321 OE1 GLN A 23 -5.663 1.667 6.706 1.00 2.66 O ATOM 322 NE2 GLN A 23 -3.678 0.705 7.116 1.00 2.84 N ATOM 0 H GLN A 23 -4.253 0.892 2.335 1.00 0.43 H new ATOM 0 HA GLN A 23 -1.945 2.423 3.177 1.00 0.54 H new ATOM 0 HB2 GLN A 23 -3.326 -0.017 4.357 1.00 0.76 H new ATOM 0 HB3 GLN A 23 -2.068 0.915 5.144 1.00 0.76 H new ATOM 0 HG2 GLN A 23 -3.528 2.904 5.174 1.00 1.45 H new ATOM 0 HG3 GLN A 23 -4.779 2.019 4.325 1.00 1.45 H new ATOM 0 HE21 GLN A 23 -2.728 0.518 6.794 1.00 2.84 H new ATOM 0 HE22 GLN A 23 -3.990 0.346 8.018 1.00 2.84 H new ATOM 331 N CYS A 24 -0.307 1.060 1.966 1.00 0.46 N ATOM 332 CA CYS A 24 0.879 0.320 1.548 1.00 0.44 C ATOM 333 C CYS A 24 1.647 -0.098 2.776 1.00 0.40 C ATOM 334 O CYS A 24 2.397 0.615 3.449 1.00 0.57 O ATOM 335 CB CYS A 24 1.747 1.172 0.615 1.00 0.61 C ATOM 336 SG CYS A 24 3.327 0.401 0.125 1.00 1.14 S ATOM 0 H CYS A 24 -0.291 2.051 1.725 1.00 0.46 H new ATOM 0 HA CYS A 24 0.582 -0.569 0.991 1.00 0.44 H new ATOM 0 HB2 CYS A 24 1.175 1.398 -0.285 1.00 0.61 H new ATOM 0 HB3 CYS A 24 1.959 2.122 1.106 1.00 0.61 H new ATOM 341 N ARG A 25 1.424 -1.356 3.119 1.00 0.35 N ATOM 342 CA ARG A 25 1.955 -1.934 4.340 1.00 0.45 C ATOM 343 C ARG A 25 2.968 -2.988 3.981 1.00 0.43 C ATOM 344 O ARG A 25 3.147 -3.447 2.854 1.00 0.56 O ATOM 345 CB ARG A 25 0.791 -2.507 5.158 1.00 0.57 C ATOM 346 CG ARG A 25 1.168 -3.070 6.518 1.00 1.37 C ATOM 347 CD ARG A 25 -0.068 -3.262 7.384 1.00 1.70 C ATOM 348 NE ARG A 25 0.183 -4.139 8.522 1.00 2.29 N ATOM 349 CZ ARG A 25 -0.154 -3.859 9.782 1.00 2.97 C ATOM 350 NH1 ARG A 25 -0.670 -2.679 10.096 1.00 3.32 N ATOM 351 NH2 ARG A 25 0.040 -4.760 10.736 1.00 3.76 N ATOM 0 H ARG A 25 0.870 -2.004 2.559 1.00 0.35 H new ATOM 0 HA ARG A 25 2.458 -1.182 4.948 1.00 0.45 H new ATOM 0 HB2 ARG A 25 0.048 -1.722 5.301 1.00 0.57 H new ATOM 0 HB3 ARG A 25 0.313 -3.296 4.576 1.00 0.57 H new ATOM 0 HG2 ARG A 25 1.681 -4.023 6.392 1.00 1.37 H new ATOM 0 HG3 ARG A 25 1.865 -2.396 7.015 1.00 1.37 H new ATOM 0 HD2 ARG A 25 -0.410 -2.292 7.745 1.00 1.70 H new ATOM 0 HD3 ARG A 25 -0.872 -3.679 6.778 1.00 1.70 H new ATOM 0 HE ARG A 25 0.649 -5.028 8.342 1.00 2.29 H new ATOM 0 HH11 ARG A 25 -0.813 -1.976 9.371 1.00 3.32 H new ATOM 0 HH12 ARG A 25 -0.924 -2.475 11.062 1.00 3.32 H new ATOM 0 HH21 ARG A 25 0.447 -5.667 10.506 1.00 3.76 H new ATOM 0 HH22 ARG A 25 -0.218 -4.546 11.699 1.00 3.76 H new ATOM 365 N TYR A 26 3.710 -3.404 5.011 1.00 0.57 N ATOM 366 CA TYR A 26 4.801 -4.371 4.851 1.00 0.66 C ATOM 367 C TYR A 26 4.339 -5.591 4.101 1.00 0.54 C ATOM 368 O TYR A 26 3.667 -6.515 4.562 1.00 0.68 O ATOM 369 CB TYR A 26 5.368 -4.790 6.210 1.00 0.94 C ATOM 370 CG TYR A 26 6.096 -3.686 6.942 1.00 1.57 C ATOM 371 CD1 TYR A 26 7.320 -3.216 6.485 1.00 2.34 C ATOM 372 CD2 TYR A 26 5.565 -3.125 8.096 1.00 2.25 C ATOM 373 CE1 TYR A 26 7.995 -2.215 7.159 1.00 3.40 C ATOM 374 CE2 TYR A 26 6.231 -2.124 8.773 1.00 3.35 C ATOM 375 CZ TYR A 26 7.446 -1.673 8.301 1.00 3.83 C ATOM 376 OH TYR A 26 8.114 -0.677 8.974 1.00 5.02 O ATOM 0 H TYR A 26 3.574 -3.084 5.970 1.00 0.57 H new ATOM 0 HA TYR A 26 5.586 -3.880 4.276 1.00 0.66 H new ATOM 0 HB2 TYR A 26 4.552 -5.150 6.837 1.00 0.94 H new ATOM 0 HB3 TYR A 26 6.051 -5.627 6.064 1.00 0.94 H new ATOM 0 HD1 TYR A 26 7.751 -3.639 5.590 1.00 2.34 H new ATOM 0 HD2 TYR A 26 4.615 -3.478 8.470 1.00 2.25 H new ATOM 0 HE1 TYR A 26 8.947 -1.860 6.793 1.00 3.40 H new ATOM 0 HE2 TYR A 26 5.803 -1.696 9.668 1.00 3.35 H new ATOM 0 HH TYR A 26 7.591 -0.404 9.757 1.00 5.02 H new ATOM 386 N GLY A 27 4.710 -5.594 2.829 1.00 0.43 N ATOM 387 CA GLY A 27 4.424 -6.722 1.972 1.00 0.42 C ATOM 388 C GLY A 27 3.433 -6.384 0.883 1.00 0.34 C ATOM 389 O GLY A 27 3.601 -6.800 -0.267 1.00 0.39 O ATOM 0 H GLY A 27 5.208 -4.829 2.374 1.00 0.43 H new ATOM 0 HA2 GLY A 27 5.351 -7.074 1.519 1.00 0.42 H new ATOM 0 HA3 GLY A 27 4.032 -7.542 2.574 1.00 0.42 H new ATOM 393 N LYS A 28 2.413 -5.606 1.225 1.00 0.32 N ATOM 394 CA LYS A 28 1.321 -5.341 0.298 1.00 0.38 C ATOM 395 C LYS A 28 0.551 -4.119 0.711 1.00 0.29 C ATOM 396 O LYS A 28 0.546 -3.595 1.830 1.00 0.28 O ATOM 397 CB LYS A 28 0.376 -6.545 0.237 1.00 0.60 C ATOM 398 CG LYS A 28 -0.214 -6.927 1.587 1.00 0.68 C ATOM 399 CD LYS A 28 -1.232 -8.046 1.460 1.00 1.17 C ATOM 400 CE LYS A 28 -1.799 -8.436 2.817 1.00 1.65 C ATOM 401 NZ LYS A 28 -2.901 -9.428 2.691 1.00 2.20 N ATOM 0 H LYS A 28 2.320 -5.150 2.133 1.00 0.32 H new ATOM 0 HA LYS A 28 1.751 -5.166 -0.688 1.00 0.38 H new ATOM 0 HB2 LYS A 28 -0.436 -6.324 -0.455 1.00 0.60 H new ATOM 0 HB3 LYS A 28 0.917 -7.400 -0.169 1.00 0.60 H new ATOM 0 HG2 LYS A 28 0.586 -7.238 2.259 1.00 0.68 H new ATOM 0 HG3 LYS A 28 -0.687 -6.054 2.037 1.00 0.68 H new ATOM 0 HD2 LYS A 28 -2.042 -7.730 0.802 1.00 1.17 H new ATOM 0 HD3 LYS A 28 -0.765 -8.914 0.996 1.00 1.17 H new ATOM 0 HE2 LYS A 28 -1.005 -8.852 3.437 1.00 1.65 H new ATOM 0 HE3 LYS A 28 -2.168 -7.546 3.326 1.00 1.65 H new ATOM 0 HZ1 LYS A 28 -3.261 -9.669 3.636 1.00 2.20 H new ATOM 0 HZ2 LYS A 28 -3.670 -9.022 2.121 1.00 2.20 H new ATOM 0 HZ3 LYS A 28 -2.543 -10.288 2.228 1.00 2.20 H new ATOM 415 N CYS A 29 -0.174 -3.618 -0.283 1.00 0.32 N ATOM 416 CA CYS A 29 -1.148 -2.561 -0.075 1.00 0.33 C ATOM 417 C CYS A 29 -2.393 -3.162 0.500 1.00 0.34 C ATOM 418 O CYS A 29 -2.887 -4.242 0.173 1.00 0.52 O ATOM 419 CB CYS A 29 -1.498 -1.865 -1.391 1.00 0.48 C ATOM 420 SG CYS A 29 -0.201 -0.775 -2.055 1.00 0.95 S ATOM 0 H CYS A 29 -0.101 -3.934 -1.250 1.00 0.32 H new ATOM 0 HA CYS A 29 -0.721 -1.823 0.604 1.00 0.33 H new ATOM 0 HB2 CYS A 29 -1.729 -2.626 -2.137 1.00 0.48 H new ATOM 0 HB3 CYS A 29 -2.404 -1.278 -1.244 1.00 0.48 H new ATOM 425 N LEU A 30 -2.943 -2.430 1.453 1.00 0.32 N ATOM 426 CA LEU A 30 -4.210 -2.797 2.059 1.00 0.38 C ATOM 427 C LEU A 30 -5.176 -1.661 1.918 1.00 0.33 C ATOM 428 O LEU A 30 -5.072 -0.549 2.440 1.00 0.45 O ATOM 429 CB LEU A 30 -4.030 -3.152 3.537 1.00 0.53 C ATOM 430 CG LEU A 30 -3.191 -4.399 3.814 1.00 0.82 C ATOM 431 CD1 LEU A 30 -3.022 -4.598 5.311 1.00 1.35 C ATOM 432 CD2 LEU A 30 -3.837 -5.626 3.189 1.00 1.19 C ATOM 0 H LEU A 30 -2.530 -1.575 1.825 1.00 0.32 H new ATOM 0 HA LEU A 30 -4.600 -3.677 1.547 1.00 0.38 H new ATOM 0 HB2 LEU A 30 -3.568 -2.304 4.043 1.00 0.53 H new ATOM 0 HB3 LEU A 30 -5.015 -3.291 3.982 1.00 0.53 H new ATOM 0 HG LEU A 30 -2.207 -4.260 3.366 1.00 0.82 H new ATOM 0 HD11 LEU A 30 -2.422 -5.490 5.494 1.00 1.35 H new ATOM 0 HD12 LEU A 30 -2.521 -3.730 5.739 1.00 1.35 H new ATOM 0 HD13 LEU A 30 -4.001 -4.718 5.775 1.00 1.35 H new ATOM 0 HD21 LEU A 30 -3.226 -6.504 3.396 1.00 1.19 H new ATOM 0 HD22 LEU A 30 -4.832 -5.768 3.611 1.00 1.19 H new ATOM 0 HD23 LEU A 30 -3.917 -5.486 2.111 1.00 1.19 H new ATOM 444 N VAL A 31 -6.200 -1.949 1.135 1.00 0.44 N ATOM 445 CA VAL A 31 -7.287 -1.008 0.918 1.00 0.51 C ATOM 446 C VAL A 31 -8.077 -0.877 2.195 1.00 0.58 C ATOM 447 O VAL A 31 -8.478 -1.815 2.893 1.00 0.86 O ATOM 448 CB VAL A 31 -8.209 -1.461 -0.243 1.00 0.82 C ATOM 449 CG1 VAL A 31 -8.762 -2.856 0.008 1.00 1.54 C ATOM 450 CG2 VAL A 31 -9.339 -0.467 -0.457 1.00 1.54 C ATOM 0 H VAL A 31 -6.303 -2.832 0.635 1.00 0.44 H new ATOM 0 HA VAL A 31 -6.866 -0.042 0.638 1.00 0.51 H new ATOM 0 HB VAL A 31 -7.607 -1.495 -1.151 1.00 0.82 H new ATOM 0 HG11 VAL A 31 -9.405 -3.147 -0.822 1.00 1.54 H new ATOM 0 HG12 VAL A 31 -7.938 -3.564 0.094 1.00 1.54 H new ATOM 0 HG13 VAL A 31 -9.340 -2.857 0.932 1.00 1.54 H new ATOM 0 HG21 VAL A 31 -9.972 -0.807 -1.277 1.00 1.54 H new ATOM 0 HG22 VAL A 31 -9.934 -0.391 0.453 1.00 1.54 H new ATOM 0 HG23 VAL A 31 -8.923 0.510 -0.701 1.00 1.54 H new ATOM 460 N GLN A 32 -8.314 0.382 2.557 1.00 0.61 N ATOM 461 CA GLN A 32 -9.046 0.698 3.780 1.00 0.89 C ATOM 462 C GLN A 32 -10.515 0.416 3.588 1.00 1.12 C ATOM 463 O GLN A 32 -11.434 1.238 3.635 1.00 1.44 O ATOM 464 CB GLN A 32 -8.814 2.153 4.194 1.00 1.14 C ATOM 465 CG GLN A 32 -9.177 3.174 3.123 1.00 1.54 C ATOM 466 CD GLN A 32 -8.940 4.601 3.575 1.00 2.11 C ATOM 467 OE1 GLN A 32 -8.060 4.871 4.395 1.00 2.63 O ATOM 468 NE2 GLN A 32 -9.725 5.525 3.048 1.00 2.71 N ATOM 0 H GLN A 32 -8.011 1.196 2.023 1.00 0.61 H new ATOM 0 HA GLN A 32 -8.674 0.064 4.585 1.00 0.89 H new ATOM 0 HB2 GLN A 32 -9.398 2.361 5.091 1.00 1.14 H new ATOM 0 HB3 GLN A 32 -7.765 2.280 4.460 1.00 1.14 H new ATOM 0 HG2 GLN A 32 -8.590 2.979 2.226 1.00 1.54 H new ATOM 0 HG3 GLN A 32 -10.225 3.052 2.850 1.00 1.54 H new ATOM 0 HE21 GLN A 32 -10.442 5.260 2.372 1.00 2.71 H new ATOM 0 HE22 GLN A 32 -9.614 6.503 3.317 1.00 2.71 H new