USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 210 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 NoAdj-H: A 78 HIS HE2 : A 78 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 82 HIS HE2 : A 82 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ -168:sc= -0.0583 (180deg=-0.3) USER MOD Single : A 71 GLN : amide:sc= -0.0165 K(o=-0.017,f=-1.2!) USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 73 SER OG : rot 180:sc= 0.0101 USER MOD Single : A 74 GLN : amide:sc= -0.179 X(o=-0.18,f=-0.35) USER MOD Single : A 77 ASN : amide:sc= 0 X(o=0,f=-0.039) USER MOD Single : A 81 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 58 10.702 -4.674 -0.867 1.00 2.44 N ATOM 2 CA LYS A 58 10.592 -3.829 0.346 1.00 2.05 C ATOM 3 C LYS A 58 9.480 -4.353 1.242 1.00 1.48 C ATOM 4 O LYS A 58 8.561 -5.020 0.767 1.00 1.62 O ATOM 5 CB LYS A 58 10.305 -2.371 -0.040 1.00 2.53 C ATOM 6 CG LYS A 58 11.412 -1.718 -0.851 1.00 3.35 C ATOM 7 CD LYS A 58 12.740 -1.749 -0.113 1.00 3.98 C ATOM 8 CE LYS A 58 13.849 -1.120 -0.940 1.00 4.80 C ATOM 9 NZ LYS A 58 15.185 -1.343 -0.329 1.00 5.35 N ATOM 0 HA LYS A 58 11.538 -3.868 0.885 1.00 2.05 H new ATOM 0 HB2 LYS A 58 9.378 -2.333 -0.612 1.00 2.53 H new ATOM 0 HB3 LYS A 58 10.143 -1.790 0.868 1.00 2.53 H new ATOM 0 HG2 LYS A 58 11.515 -2.231 -1.807 1.00 3.35 H new ATOM 0 HG3 LYS A 58 11.142 -0.685 -1.071 1.00 3.35 H new ATOM 0 HD2 LYS A 58 12.644 -1.218 0.834 1.00 3.98 H new ATOM 0 HD3 LYS A 58 13.002 -2.780 0.125 1.00 3.98 H new ATOM 0 HE2 LYS A 58 13.835 -1.539 -1.946 1.00 4.80 H new ATOM 0 HE3 LYS A 58 13.668 -0.050 -1.038 1.00 4.80 H new ATOM 0 HZ1 LYS A 58 15.916 -0.900 -0.921 1.00 5.35 H new ATOM 0 HZ2 LYS A 58 15.207 -0.921 0.621 1.00 5.35 H new ATOM 0 HZ3 LYS A 58 15.369 -2.364 -0.259 1.00 5.35 H new ATOM 23 N PRO A 59 9.542 -4.050 2.552 1.00 1.15 N ATOM 24 CA PRO A 59 8.555 -4.524 3.531 1.00 1.02 C ATOM 25 C PRO A 59 7.221 -3.795 3.417 1.00 0.77 C ATOM 26 O PRO A 59 6.347 -3.930 4.276 1.00 1.03 O ATOM 27 CB PRO A 59 9.215 -4.205 4.869 1.00 1.43 C ATOM 28 CG PRO A 59 10.041 -3.008 4.580 1.00 1.62 C ATOM 29 CD PRO A 59 10.588 -3.225 3.196 1.00 1.49 C ATOM 0 HA PRO A 59 8.315 -5.578 3.389 1.00 1.02 H new ATOM 0 HB2 PRO A 59 8.474 -4.002 5.642 1.00 1.43 H new ATOM 0 HB3 PRO A 59 9.825 -5.036 5.222 1.00 1.43 H new ATOM 0 HG2 PRO A 59 9.444 -2.098 4.628 1.00 1.62 H new ATOM 0 HG3 PRO A 59 10.845 -2.900 5.308 1.00 1.62 H new ATOM 0 HD2 PRO A 59 10.740 -2.283 2.670 1.00 1.49 H new ATOM 0 HD3 PRO A 59 11.550 -3.737 3.218 1.00 1.49 H new ATOM 37 N TYR A 60 7.079 -3.017 2.357 1.00 0.55 N ATOM 38 CA TYR A 60 5.876 -2.247 2.120 1.00 0.38 C ATOM 39 C TYR A 60 5.001 -2.935 1.089 1.00 0.31 C ATOM 40 O TYR A 60 5.120 -2.685 -0.107 1.00 0.36 O ATOM 41 CB TYR A 60 6.239 -0.841 1.646 1.00 0.57 C ATOM 42 CG TYR A 60 6.948 -0.020 2.695 1.00 0.78 C ATOM 43 CD1 TYR A 60 6.241 0.768 3.594 1.00 0.90 C ATOM 44 CD2 TYR A 60 8.332 -0.034 2.780 1.00 1.01 C ATOM 45 CE1 TYR A 60 6.896 1.514 4.553 1.00 1.14 C ATOM 46 CE2 TYR A 60 8.993 0.707 3.736 1.00 1.21 C ATOM 47 CZ TYR A 60 8.233 1.501 4.628 1.00 1.25 C ATOM 48 OH TYR A 60 8.930 2.210 5.579 1.00 1.48 O ATOM 0 H TYR A 60 7.795 -2.903 1.639 1.00 0.55 H new ATOM 0 HA TYR A 60 5.320 -2.174 3.054 1.00 0.38 H new ATOM 0 HB2 TYR A 60 6.874 -0.916 0.763 1.00 0.57 H new ATOM 0 HB3 TYR A 60 5.330 -0.322 1.342 1.00 0.57 H new ATOM 0 HD1 TYR A 60 5.163 0.797 3.542 1.00 0.90 H new ATOM 0 HD2 TYR A 60 8.901 -0.635 2.086 1.00 1.01 H new ATOM 0 HE1 TYR A 60 6.326 2.113 5.248 1.00 1.14 H new ATOM 0 HE2 TYR A 60 10.071 0.682 3.803 1.00 1.21 H new ATOM 0 HH TYR A 60 9.891 2.062 5.458 1.00 1.48 H new ATOM 58 N VAL A 61 4.136 -3.815 1.554 1.00 0.28 N ATOM 59 CA VAL A 61 3.226 -4.515 0.679 1.00 0.24 C ATOM 60 C VAL A 61 1.802 -4.348 1.179 1.00 0.23 C ATOM 61 O VAL A 61 1.556 -4.309 2.387 1.00 0.32 O ATOM 62 CB VAL A 61 3.565 -6.018 0.591 1.00 0.31 C ATOM 63 CG1 VAL A 61 2.713 -6.696 -0.461 1.00 0.91 C ATOM 64 CG2 VAL A 61 5.036 -6.213 0.285 1.00 1.04 C ATOM 0 H VAL A 61 4.047 -4.061 2.540 1.00 0.28 H new ATOM 0 HA VAL A 61 3.326 -4.085 -0.318 1.00 0.24 H new ATOM 0 HB VAL A 61 3.348 -6.475 1.557 1.00 0.31 H new ATOM 0 HG11 VAL A 61 2.967 -7.755 -0.508 1.00 0.91 H new ATOM 0 HG12 VAL A 61 1.660 -6.586 -0.202 1.00 0.91 H new ATOM 0 HG13 VAL A 61 2.898 -6.235 -1.431 1.00 0.91 H new ATOM 0 HG21 VAL A 61 5.257 -7.279 0.227 1.00 1.04 H new ATOM 0 HG22 VAL A 61 5.275 -5.740 -0.667 1.00 1.04 H new ATOM 0 HG23 VAL A 61 5.635 -5.761 1.075 1.00 1.04 H new ATOM 74 N CYS A 62 0.874 -4.219 0.250 1.00 0.19 N ATOM 75 CA CYS A 62 -0.537 -4.129 0.593 1.00 0.24 C ATOM 76 C CYS A 62 -1.016 -5.471 1.096 1.00 0.27 C ATOM 77 O CYS A 62 -1.304 -6.368 0.310 1.00 0.26 O ATOM 78 CB CYS A 62 -1.372 -3.714 -0.614 1.00 0.23 C ATOM 79 SG CYS A 62 -3.134 -3.497 -0.301 1.00 0.38 S ATOM 0 H CYS A 62 1.070 -4.174 -0.750 1.00 0.19 H new ATOM 0 HA CYS A 62 -0.655 -3.372 1.368 1.00 0.24 H new ATOM 0 HB2 CYS A 62 -0.972 -2.779 -1.006 1.00 0.23 H new ATOM 0 HB3 CYS A 62 -1.249 -4.465 -1.394 1.00 0.23 H new ATOM 84 N GLU A 63 -1.095 -5.601 2.403 1.00 0.42 N ATOM 85 CA GLU A 63 -1.566 -6.822 3.039 1.00 0.54 C ATOM 86 C GLU A 63 -2.986 -7.163 2.576 1.00 0.46 C ATOM 87 O GLU A 63 -3.450 -8.297 2.712 1.00 0.50 O ATOM 88 CB GLU A 63 -1.512 -6.626 4.559 1.00 0.80 C ATOM 89 CG GLU A 63 -1.905 -7.843 5.377 1.00 1.71 C ATOM 90 CD GLU A 63 -1.757 -7.594 6.864 1.00 2.18 C ATOM 91 OE1 GLU A 63 -2.518 -6.770 7.412 1.00 2.79 O ATOM 92 OE2 GLU A 63 -0.865 -8.206 7.491 1.00 2.53 O ATOM 0 H GLU A 63 -0.835 -4.865 3.059 1.00 0.42 H new ATOM 0 HA GLU A 63 -0.927 -7.659 2.756 1.00 0.54 H new ATOM 0 HB2 GLU A 63 -0.500 -6.332 4.837 1.00 0.80 H new ATOM 0 HB3 GLU A 63 -2.169 -5.799 4.827 1.00 0.80 H new ATOM 0 HG2 GLU A 63 -2.938 -8.112 5.155 1.00 1.71 H new ATOM 0 HG3 GLU A 63 -1.285 -8.691 5.087 1.00 1.71 H new ATOM 99 N ARG A 64 -3.660 -6.180 1.987 1.00 0.40 N ATOM 100 CA ARG A 64 -5.051 -6.326 1.625 1.00 0.39 C ATOM 101 C ARG A 64 -5.264 -6.748 0.165 1.00 0.32 C ATOM 102 O ARG A 64 -6.321 -7.292 -0.155 1.00 0.45 O ATOM 103 CB ARG A 64 -5.792 -5.034 1.946 1.00 0.50 C ATOM 104 CG ARG A 64 -5.535 -4.580 3.372 1.00 0.63 C ATOM 105 CD ARG A 64 -6.625 -3.672 3.915 1.00 0.82 C ATOM 106 NE ARG A 64 -6.358 -3.326 5.307 1.00 1.53 N ATOM 107 CZ ARG A 64 -7.177 -2.622 6.084 1.00 1.79 C ATOM 108 NH1 ARG A 64 -8.342 -2.182 5.615 1.00 1.41 N ATOM 109 NH2 ARG A 64 -6.831 -2.374 7.340 1.00 2.77 N ATOM 0 H ARG A 64 -3.256 -5.273 1.753 1.00 0.40 H new ATOM 0 HA ARG A 64 -5.460 -7.143 2.219 1.00 0.39 H new ATOM 0 HB2 ARG A 64 -5.479 -4.253 1.253 1.00 0.50 H new ATOM 0 HB3 ARG A 64 -6.862 -5.181 1.798 1.00 0.50 H new ATOM 0 HG2 ARG A 64 -5.446 -5.456 4.015 1.00 0.63 H new ATOM 0 HG3 ARG A 64 -4.580 -4.056 3.413 1.00 0.63 H new ATOM 0 HD2 ARG A 64 -6.683 -2.765 3.314 1.00 0.82 H new ATOM 0 HD3 ARG A 64 -7.592 -4.169 3.837 1.00 0.82 H new ATOM 0 HE ARG A 64 -5.480 -3.647 5.714 1.00 1.53 H new ATOM 0 HH11 ARG A 64 -8.613 -2.384 4.653 1.00 1.41 H new ATOM 0 HH12 ARG A 64 -8.964 -1.643 6.218 1.00 1.41 H new ATOM 0 HH21 ARG A 64 -5.944 -2.722 7.703 1.00 2.77 H new ATOM 0 HH22 ARG A 64 -7.452 -1.835 7.943 1.00 2.77 H new ATOM 123 N CYS A 65 -4.305 -6.518 -0.743 1.00 0.22 N ATOM 124 CA CYS A 65 -4.473 -7.081 -2.087 1.00 0.22 C ATOM 125 C CYS A 65 -3.166 -7.632 -2.667 1.00 0.19 C ATOM 126 O CYS A 65 -3.127 -8.084 -3.811 1.00 0.34 O ATOM 127 CB CYS A 65 -5.119 -6.071 -3.044 1.00 0.30 C ATOM 128 SG CYS A 65 -4.023 -4.771 -3.638 1.00 0.37 S ATOM 0 H CYS A 65 -3.453 -5.979 -0.586 1.00 0.22 H new ATOM 0 HA CYS A 65 -5.151 -7.928 -1.980 1.00 0.22 H new ATOM 0 HB2 CYS A 65 -5.516 -6.611 -3.904 1.00 0.30 H new ATOM 0 HB3 CYS A 65 -5.967 -5.607 -2.540 1.00 0.30 H new ATOM 133 N GLY A 66 -2.101 -7.593 -1.881 1.00 0.14 N ATOM 134 CA GLY A 66 -0.856 -8.237 -2.274 1.00 0.19 C ATOM 135 C GLY A 66 0.088 -7.334 -3.049 1.00 0.22 C ATOM 136 O GLY A 66 1.259 -7.662 -3.210 1.00 0.43 O ATOM 0 H GLY A 66 -2.073 -7.126 -0.974 1.00 0.14 H new ATOM 0 HA2 GLY A 66 -0.347 -8.596 -1.380 1.00 0.19 H new ATOM 0 HA3 GLY A 66 -1.087 -9.111 -2.882 1.00 0.19 H new ATOM 140 N LYS A 67 -0.410 -6.207 -3.538 1.00 0.18 N ATOM 141 CA LYS A 67 0.408 -5.309 -4.348 1.00 0.22 C ATOM 142 C LYS A 67 1.289 -4.426 -3.468 1.00 0.21 C ATOM 143 O LYS A 67 0.817 -3.805 -2.519 1.00 0.28 O ATOM 144 CB LYS A 67 -0.498 -4.479 -5.247 1.00 0.30 C ATOM 145 CG LYS A 67 -1.357 -5.351 -6.146 1.00 0.42 C ATOM 146 CD LYS A 67 -2.496 -4.583 -6.758 1.00 1.31 C ATOM 147 CE LYS A 67 -3.399 -5.507 -7.556 1.00 1.76 C ATOM 148 NZ LYS A 67 -2.653 -6.261 -8.598 1.00 2.07 N ATOM 0 H LYS A 67 -1.369 -5.892 -3.391 1.00 0.18 H new ATOM 0 HA LYS A 67 1.078 -5.898 -4.974 1.00 0.22 H new ATOM 0 HB2 LYS A 67 -1.140 -3.848 -4.632 1.00 0.30 H new ATOM 0 HB3 LYS A 67 0.110 -3.814 -5.860 1.00 0.30 H new ATOM 0 HG2 LYS A 67 -0.739 -5.774 -6.938 1.00 0.42 H new ATOM 0 HG3 LYS A 67 -1.753 -6.187 -5.569 1.00 0.42 H new ATOM 0 HD2 LYS A 67 -3.072 -4.091 -5.974 1.00 1.31 H new ATOM 0 HD3 LYS A 67 -2.105 -3.799 -7.407 1.00 1.31 H new ATOM 0 HE2 LYS A 67 -3.885 -6.210 -6.880 1.00 1.76 H new ATOM 0 HE3 LYS A 67 -4.188 -4.922 -8.029 1.00 1.76 H new ATOM 0 HZ1 LYS A 67 -3.327 -6.719 -9.245 1.00 2.07 H new ATOM 0 HZ2 LYS A 67 -2.049 -5.606 -9.134 1.00 2.07 H new ATOM 0 HZ3 LYS A 67 -2.061 -6.986 -8.145 1.00 2.07 H new ATOM 162 N ARG A 68 2.573 -4.383 -3.786 1.00 0.30 N ATOM 163 CA ARG A 68 3.558 -3.749 -2.924 1.00 0.34 C ATOM 164 C ARG A 68 4.012 -2.380 -3.434 1.00 0.26 C ATOM 165 O ARG A 68 3.713 -1.976 -4.561 1.00 0.31 O ATOM 166 CB ARG A 68 4.763 -4.666 -2.798 1.00 0.56 C ATOM 167 CG ARG A 68 5.286 -5.110 -4.137 1.00 0.83 C ATOM 168 CD ARG A 68 6.619 -5.830 -4.034 1.00 0.81 C ATOM 169 NE ARG A 68 7.111 -6.222 -5.351 1.00 1.47 N ATOM 170 CZ ARG A 68 8.328 -5.947 -5.807 1.00 2.02 C ATOM 171 NH1 ARG A 68 9.211 -5.336 -5.030 1.00 2.22 N ATOM 172 NH2 ARG A 68 8.668 -6.298 -7.039 1.00 2.91 N ATOM 0 H ARG A 68 2.959 -4.783 -4.641 1.00 0.30 H new ATOM 0 HA ARG A 68 3.085 -3.583 -1.956 1.00 0.34 H new ATOM 0 HB2 ARG A 68 5.554 -4.150 -2.255 1.00 0.56 H new ATOM 0 HB3 ARG A 68 4.490 -5.541 -2.209 1.00 0.56 H new ATOM 0 HG2 ARG A 68 4.557 -5.769 -4.607 1.00 0.83 H new ATOM 0 HG3 ARG A 68 5.396 -4.241 -4.786 1.00 0.83 H new ATOM 0 HD2 ARG A 68 7.349 -5.182 -3.549 1.00 0.81 H new ATOM 0 HD3 ARG A 68 6.510 -6.714 -3.406 1.00 0.81 H new ATOM 0 HE ARG A 68 6.479 -6.741 -5.961 1.00 1.47 H new ATOM 0 HH11 ARG A 68 8.957 -5.075 -4.077 1.00 2.22 H new ATOM 0 HH12 ARG A 68 10.144 -5.127 -5.385 1.00 2.22 H new ATOM 0 HH21 ARG A 68 7.995 -6.779 -7.636 1.00 2.91 H new ATOM 0 HH22 ARG A 68 9.602 -6.087 -7.390 1.00 2.91 H new ATOM 186 N PHE A 69 4.763 -1.696 -2.577 1.00 0.24 N ATOM 187 CA PHE A 69 5.310 -0.384 -2.842 1.00 0.23 C ATOM 188 C PHE A 69 6.682 -0.288 -2.209 1.00 0.26 C ATOM 189 O PHE A 69 7.156 -1.229 -1.571 1.00 0.46 O ATOM 190 CB PHE A 69 4.392 0.707 -2.280 1.00 0.29 C ATOM 191 CG PHE A 69 3.261 1.061 -3.203 1.00 0.32 C ATOM 192 CD1 PHE A 69 2.060 0.377 -3.131 1.00 0.40 C ATOM 193 CD2 PHE A 69 3.394 2.079 -4.128 1.00 0.43 C ATOM 194 CE1 PHE A 69 1.011 0.703 -3.964 1.00 0.48 C ATOM 195 CE2 PHE A 69 2.347 2.412 -4.961 1.00 0.53 C ATOM 196 CZ PHE A 69 1.195 1.709 -4.936 1.00 0.52 C ATOM 0 H PHE A 69 5.011 -2.055 -1.655 1.00 0.24 H new ATOM 0 HA PHE A 69 5.389 -0.237 -3.919 1.00 0.23 H new ATOM 0 HB2 PHE A 69 3.983 0.373 -1.326 1.00 0.29 H new ATOM 0 HB3 PHE A 69 4.982 1.601 -2.079 1.00 0.29 H new ATOM 0 HD1 PHE A 69 1.943 -0.422 -2.414 1.00 0.40 H new ATOM 0 HD2 PHE A 69 4.327 2.619 -4.199 1.00 0.43 H new ATOM 0 HE1 PHE A 69 0.062 0.196 -3.874 1.00 0.48 H new ATOM 0 HE2 PHE A 69 2.450 3.245 -5.641 1.00 0.53 H new ATOM 0 HZ PHE A 69 0.418 1.916 -5.657 1.00 0.52 H new ATOM 206 N VAL A 70 7.321 0.840 -2.404 1.00 0.25 N ATOM 207 CA VAL A 70 8.623 1.098 -1.839 1.00 0.31 C ATOM 208 C VAL A 70 8.482 2.180 -0.799 1.00 0.27 C ATOM 209 O VAL A 70 9.322 2.352 0.079 1.00 0.33 O ATOM 210 CB VAL A 70 9.601 1.596 -2.918 1.00 0.42 C ATOM 211 CG1 VAL A 70 11.017 1.619 -2.392 1.00 0.55 C ATOM 212 CG2 VAL A 70 9.503 0.756 -4.176 1.00 0.71 C ATOM 0 H VAL A 70 6.950 1.609 -2.962 1.00 0.25 H new ATOM 0 HA VAL A 70 9.009 0.174 -1.408 1.00 0.31 H new ATOM 0 HB VAL A 70 9.320 2.617 -3.178 1.00 0.42 H new ATOM 0 HG11 VAL A 70 11.689 1.974 -3.173 1.00 0.55 H new ATOM 0 HG12 VAL A 70 11.075 2.286 -1.532 1.00 0.55 H new ATOM 0 HG13 VAL A 70 11.310 0.613 -2.091 1.00 0.55 H new ATOM 0 HG21 VAL A 70 10.205 1.132 -4.920 1.00 0.71 H new ATOM 0 HG22 VAL A 70 9.743 -0.281 -3.941 1.00 0.71 H new ATOM 0 HG23 VAL A 70 8.489 0.812 -4.573 1.00 0.71 H new ATOM 222 N GLN A 71 7.381 2.896 -0.910 1.00 0.22 N ATOM 223 CA GLN A 71 7.197 4.123 -0.191 1.00 0.22 C ATOM 224 C GLN A 71 6.108 3.947 0.850 1.00 0.21 C ATOM 225 O GLN A 71 5.020 3.467 0.537 1.00 0.20 O ATOM 226 CB GLN A 71 6.822 5.191 -1.214 1.00 0.29 C ATOM 227 CG GLN A 71 7.676 5.137 -2.478 1.00 0.48 C ATOM 228 CD GLN A 71 7.616 6.412 -3.296 1.00 1.22 C ATOM 229 OE1 GLN A 71 7.410 7.502 -2.766 1.00 1.90 O ATOM 230 NE2 GLN A 71 7.814 6.280 -4.599 1.00 1.98 N ATOM 0 H GLN A 71 6.593 2.636 -1.504 1.00 0.22 H new ATOM 0 HA GLN A 71 8.104 4.418 0.336 1.00 0.22 H new ATOM 0 HB2 GLN A 71 5.773 5.072 -1.486 1.00 0.29 H new ATOM 0 HB3 GLN A 71 6.923 6.175 -0.756 1.00 0.29 H new ATOM 0 HG2 GLN A 71 8.711 4.940 -2.201 1.00 0.48 H new ATOM 0 HG3 GLN A 71 7.347 4.301 -3.095 1.00 0.48 H new ATOM 0 HE21 GLN A 71 7.982 5.357 -4.998 1.00 1.98 H new ATOM 0 HE22 GLN A 71 7.799 7.102 -5.203 1.00 1.98 H new ATOM 239 N SER A 72 6.415 4.326 2.089 1.00 0.28 N ATOM 240 CA SER A 72 5.464 4.216 3.188 1.00 0.34 C ATOM 241 C SER A 72 4.211 5.008 2.870 1.00 0.28 C ATOM 242 O SER A 72 3.093 4.518 3.026 1.00 0.33 O ATOM 243 CB SER A 72 6.086 4.730 4.487 1.00 0.46 C ATOM 244 OG SER A 72 5.211 4.536 5.582 1.00 1.52 O ATOM 0 H SER A 72 7.320 4.714 2.356 1.00 0.28 H new ATOM 0 HA SER A 72 5.202 3.166 3.317 1.00 0.34 H new ATOM 0 HB2 SER A 72 7.027 4.212 4.673 1.00 0.46 H new ATOM 0 HB3 SER A 72 6.320 5.790 4.388 1.00 0.46 H new ATOM 0 HG SER A 72 5.632 4.871 6.401 1.00 1.52 H new ATOM 250 N SER A 73 4.416 6.229 2.405 1.00 0.25 N ATOM 251 CA SER A 73 3.323 7.091 2.007 1.00 0.29 C ATOM 252 C SER A 73 2.472 6.421 0.935 1.00 0.24 C ATOM 253 O SER A 73 1.253 6.348 1.062 1.00 0.24 O ATOM 254 CB SER A 73 3.878 8.419 1.497 1.00 0.39 C ATOM 255 OG SER A 73 4.996 8.202 0.650 1.00 1.39 O ATOM 0 H SER A 73 5.340 6.646 2.294 1.00 0.25 H new ATOM 0 HA SER A 73 2.687 7.279 2.872 1.00 0.29 H new ATOM 0 HB2 SER A 73 3.102 8.958 0.953 1.00 0.39 H new ATOM 0 HB3 SER A 73 4.170 9.045 2.340 1.00 0.39 H new ATOM 0 HG SER A 73 5.337 9.064 0.331 1.00 1.39 H new ATOM 261 N GLN A 74 3.131 5.852 -0.072 1.00 0.21 N ATOM 262 CA GLN A 74 2.443 5.314 -1.229 1.00 0.22 C ATOM 263 C GLN A 74 1.709 4.050 -0.838 1.00 0.17 C ATOM 264 O GLN A 74 0.599 3.793 -1.294 1.00 0.16 O ATOM 265 CB GLN A 74 3.443 5.039 -2.357 1.00 0.26 C ATOM 266 CG GLN A 74 4.043 6.301 -2.956 1.00 0.95 C ATOM 267 CD GLN A 74 3.000 7.213 -3.569 1.00 1.40 C ATOM 268 OE1 GLN A 74 2.456 8.088 -2.902 1.00 2.23 O ATOM 269 NE2 GLN A 74 2.715 7.016 -4.848 1.00 1.85 N ATOM 0 H GLN A 74 4.146 5.754 -0.104 1.00 0.21 H new ATOM 0 HA GLN A 74 1.717 6.042 -1.591 1.00 0.22 H new ATOM 0 HB2 GLN A 74 4.247 4.410 -1.974 1.00 0.26 H new ATOM 0 HB3 GLN A 74 2.944 4.474 -3.144 1.00 0.26 H new ATOM 0 HG2 GLN A 74 4.584 6.844 -2.181 1.00 0.95 H new ATOM 0 HG3 GLN A 74 4.771 6.025 -3.719 1.00 0.95 H new ATOM 0 HE21 GLN A 74 3.189 6.278 -5.368 1.00 1.85 H new ATOM 0 HE22 GLN A 74 2.021 7.602 -5.312 1.00 1.85 H new ATOM 278 N LEU A 75 2.331 3.281 0.039 1.00 0.19 N ATOM 279 CA LEU A 75 1.720 2.080 0.569 1.00 0.22 C ATOM 280 C LEU A 75 0.472 2.418 1.355 1.00 0.18 C ATOM 281 O LEU A 75 -0.610 1.903 1.081 1.00 0.20 O ATOM 282 CB LEU A 75 2.703 1.344 1.481 1.00 0.36 C ATOM 283 CG LEU A 75 2.089 0.179 2.243 1.00 0.75 C ATOM 284 CD1 LEU A 75 1.610 -0.854 1.261 1.00 0.54 C ATOM 285 CD2 LEU A 75 3.078 -0.423 3.224 1.00 1.87 C ATOM 0 H LEU A 75 3.266 3.471 0.400 1.00 0.19 H new ATOM 0 HA LEU A 75 1.451 1.439 -0.271 1.00 0.22 H new ATOM 0 HB2 LEU A 75 3.533 0.974 0.879 1.00 0.36 H new ATOM 0 HB3 LEU A 75 3.119 2.053 2.196 1.00 0.36 H new ATOM 0 HG LEU A 75 1.243 0.544 2.826 1.00 0.75 H new ATOM 0 HD11 LEU A 75 1.169 -1.692 1.801 1.00 0.54 H new ATOM 0 HD12 LEU A 75 0.862 -0.411 0.603 1.00 0.54 H new ATOM 0 HD13 LEU A 75 2.452 -1.208 0.666 1.00 0.54 H new ATOM 0 HD21 LEU A 75 2.608 -1.253 3.752 1.00 1.87 H new ATOM 0 HD22 LEU A 75 3.952 -0.786 2.683 1.00 1.87 H new ATOM 0 HD23 LEU A 75 3.386 0.337 3.943 1.00 1.87 H new ATOM 297 N ALA A 76 0.647 3.260 2.350 1.00 0.21 N ATOM 298 CA ALA A 76 -0.465 3.725 3.156 1.00 0.23 C ATOM 299 C ALA A 76 -1.509 4.382 2.280 1.00 0.15 C ATOM 300 O ALA A 76 -2.698 4.191 2.496 1.00 0.19 O ATOM 301 CB ALA A 76 0.017 4.681 4.238 1.00 0.34 C ATOM 0 H ALA A 76 1.554 3.640 2.623 1.00 0.21 H new ATOM 0 HA ALA A 76 -0.921 2.866 3.647 1.00 0.23 H new ATOM 0 HB1 ALA A 76 -0.833 5.018 4.831 1.00 0.34 H new ATOM 0 HB2 ALA A 76 0.730 4.169 4.884 1.00 0.34 H new ATOM 0 HB3 ALA A 76 0.500 5.541 3.775 1.00 0.34 H new ATOM 307 N ASN A 77 -1.070 5.132 1.273 1.00 0.14 N ATOM 308 CA ASN A 77 -2.005 5.728 0.325 1.00 0.16 C ATOM 309 C ASN A 77 -2.819 4.628 -0.344 1.00 0.15 C ATOM 310 O ASN A 77 -4.049 4.693 -0.421 1.00 0.21 O ATOM 311 CB ASN A 77 -1.262 6.544 -0.737 1.00 0.23 C ATOM 312 CG ASN A 77 -2.196 7.149 -1.767 1.00 0.57 C ATOM 313 OD1 ASN A 77 -2.496 6.532 -2.792 1.00 1.32 O ATOM 314 ND2 ASN A 77 -2.653 8.365 -1.510 1.00 1.33 N ATOM 0 H ASN A 77 -0.087 5.339 1.094 1.00 0.14 H new ATOM 0 HA ASN A 77 -2.670 6.400 0.868 1.00 0.16 H new ATOM 0 HB2 ASN A 77 -0.699 7.340 -0.250 1.00 0.23 H new ATOM 0 HB3 ASN A 77 -0.538 5.904 -1.241 1.00 0.23 H new ATOM 0 HD21 ASN A 77 -3.278 8.826 -2.172 1.00 1.33 H new ATOM 0 HD22 ASN A 77 -2.380 8.841 -0.650 1.00 1.33 H new ATOM 321 N HIS A 78 -2.110 3.595 -0.775 1.00 0.13 N ATOM 322 CA HIS A 78 -2.704 2.466 -1.463 1.00 0.15 C ATOM 323 C HIS A 78 -3.721 1.756 -0.572 1.00 0.15 C ATOM 324 O HIS A 78 -4.840 1.459 -0.991 1.00 0.22 O ATOM 325 CB HIS A 78 -1.573 1.520 -1.854 1.00 0.20 C ATOM 326 CG HIS A 78 -1.995 0.283 -2.570 1.00 0.26 C ATOM 327 ND1 HIS A 78 -2.037 0.165 -3.938 1.00 0.41 N ATOM 328 CD2 HIS A 78 -2.338 -0.924 -2.075 1.00 0.28 C ATOM 329 CE1 HIS A 78 -2.391 -1.087 -4.231 1.00 0.46 C ATOM 330 NE2 HIS A 78 -2.590 -1.797 -3.129 1.00 0.38 N ATOM 0 H HIS A 78 -1.100 3.519 -0.655 1.00 0.13 H new ATOM 0 HA HIS A 78 -3.241 2.804 -2.349 1.00 0.15 H new ATOM 0 HB2 HIS A 78 -0.869 2.063 -2.485 1.00 0.20 H new ATOM 0 HB3 HIS A 78 -1.035 1.232 -0.951 1.00 0.20 H new ATOM 0 HD1 HIS A 78 -1.833 0.904 -4.611 1.00 0.41 H new ATOM 0 HD2 HIS A 78 -2.406 -1.173 -1.026 1.00 0.28 H new ATOM 0 HE1 HIS A 78 -2.501 -1.472 -5.234 1.00 0.46 H new ATOM 338 N ILE A 79 -3.322 1.499 0.660 1.00 0.18 N ATOM 339 CA ILE A 79 -4.137 0.745 1.592 1.00 0.26 C ATOM 340 C ILE A 79 -5.228 1.606 2.231 1.00 0.27 C ATOM 341 O ILE A 79 -6.248 1.086 2.684 1.00 0.34 O ATOM 342 CB ILE A 79 -3.240 0.083 2.645 1.00 0.48 C ATOM 343 CG1 ILE A 79 -2.321 -0.898 1.925 1.00 0.68 C ATOM 344 CG2 ILE A 79 -4.062 -0.625 3.712 1.00 0.49 C ATOM 345 CD1 ILE A 79 -1.357 -1.617 2.825 1.00 0.70 C ATOM 0 H ILE A 79 -2.427 1.806 1.041 1.00 0.18 H new ATOM 0 HA ILE A 79 -4.658 -0.036 1.038 1.00 0.26 H new ATOM 0 HB ILE A 79 -2.653 0.844 3.159 1.00 0.48 H new ATOM 0 HG12 ILE A 79 -2.932 -1.635 1.404 1.00 0.68 H new ATOM 0 HG13 ILE A 79 -1.756 -0.358 1.165 1.00 0.68 H new ATOM 0 HG21 ILE A 79 -3.394 -1.083 4.442 1.00 0.49 H new ATOM 0 HG22 ILE A 79 -4.707 0.097 4.213 1.00 0.49 H new ATOM 0 HG23 ILE A 79 -4.675 -1.397 3.247 1.00 0.49 H new ATOM 0 HD11 ILE A 79 -0.742 -2.294 2.232 1.00 0.70 H new ATOM 0 HD12 ILE A 79 -0.717 -0.891 3.327 1.00 0.70 H new ATOM 0 HD13 ILE A 79 -1.911 -2.188 3.570 1.00 0.70 H new ATOM 357 N ARG A 80 -5.036 2.924 2.254 1.00 0.28 N ATOM 358 CA ARG A 80 -6.083 3.834 2.669 1.00 0.38 C ATOM 359 C ARG A 80 -7.326 3.688 1.794 1.00 0.43 C ATOM 360 O ARG A 80 -8.441 3.993 2.221 1.00 0.58 O ATOM 361 CB ARG A 80 -5.554 5.257 2.605 1.00 0.47 C ATOM 362 CG ARG A 80 -4.881 5.715 3.886 1.00 0.74 C ATOM 363 CD ARG A 80 -5.894 5.965 4.992 1.00 1.32 C ATOM 364 NE ARG A 80 -5.255 6.380 6.241 1.00 2.27 N ATOM 365 CZ ARG A 80 -5.908 6.920 7.269 1.00 3.19 C ATOM 366 NH1 ARG A 80 -7.218 7.128 7.196 1.00 3.47 N ATOM 367 NH2 ARG A 80 -5.252 7.248 8.373 1.00 4.21 N ATOM 0 H ARG A 80 -4.162 3.378 1.989 1.00 0.28 H new ATOM 0 HA ARG A 80 -6.375 3.593 3.691 1.00 0.38 H new ATOM 0 HB2 ARG A 80 -4.842 5.334 1.783 1.00 0.47 H new ATOM 0 HB3 ARG A 80 -6.379 5.932 2.377 1.00 0.47 H new ATOM 0 HG2 ARG A 80 -4.165 4.960 4.211 1.00 0.74 H new ATOM 0 HG3 ARG A 80 -4.317 6.628 3.695 1.00 0.74 H new ATOM 0 HD2 ARG A 80 -6.597 6.734 4.672 1.00 1.32 H new ATOM 0 HD3 ARG A 80 -6.472 5.057 5.165 1.00 1.32 H new ATOM 0 HE ARG A 80 -4.248 6.248 6.330 1.00 2.27 H new ATOM 0 HH11 ARG A 80 -7.728 6.874 6.350 1.00 3.47 H new ATOM 0 HH12 ARG A 80 -7.713 7.542 7.986 1.00 3.47 H new ATOM 0 HH21 ARG A 80 -4.247 7.087 8.436 1.00 4.21 H new ATOM 0 HH22 ARG A 80 -5.752 7.661 9.160 1.00 4.21 H new ATOM 381 N HIS A 81 -7.128 3.205 0.572 1.00 0.41 N ATOM 382 CA HIS A 81 -8.231 2.978 -0.356 1.00 0.53 C ATOM 383 C HIS A 81 -8.809 1.574 -0.169 1.00 0.51 C ATOM 384 O HIS A 81 -9.630 1.111 -0.963 1.00 0.64 O ATOM 385 CB HIS A 81 -7.766 3.167 -1.809 1.00 0.65 C ATOM 386 CG HIS A 81 -7.247 4.544 -2.112 1.00 1.29 C ATOM 387 ND1 HIS A 81 -6.405 4.814 -3.168 1.00 2.21 N ATOM 388 CD2 HIS A 81 -7.466 5.732 -1.497 1.00 1.98 C ATOM 389 CE1 HIS A 81 -6.126 6.105 -3.188 1.00 2.90 C ATOM 390 NE2 HIS A 81 -6.757 6.684 -2.184 1.00 2.72 N ATOM 0 H HIS A 81 -6.210 2.962 0.200 1.00 0.41 H new ATOM 0 HA HIS A 81 -9.010 3.710 -0.142 1.00 0.53 H new ATOM 0 HB2 HIS A 81 -6.984 2.439 -2.027 1.00 0.65 H new ATOM 0 HB3 HIS A 81 -8.599 2.949 -2.477 1.00 0.65 H new ATOM 0 HD2 HIS A 81 -8.084 5.898 -0.627 1.00 1.98 H new ATOM 0 HE1 HIS A 81 -5.489 6.602 -3.905 1.00 2.90 H new ATOM 0 HE2 HIS A 81 -6.723 7.678 -1.956 1.00 2.72 H new ATOM 399 N HIS A 82 -8.361 0.896 0.880 1.00 0.45 N ATOM 400 CA HIS A 82 -8.868 -0.424 1.229 1.00 0.51 C ATOM 401 C HIS A 82 -9.589 -0.385 2.568 1.00 0.76 C ATOM 402 O HIS A 82 -10.066 -1.411 3.058 1.00 0.92 O ATOM 403 CB HIS A 82 -7.726 -1.435 1.324 1.00 0.46 C ATOM 404 CG HIS A 82 -7.233 -1.973 0.020 1.00 0.37 C ATOM 405 ND1 HIS A 82 -7.689 -3.139 -0.554 1.00 0.71 N ATOM 406 CD2 HIS A 82 -6.235 -1.530 -0.776 1.00 0.71 C ATOM 407 CE1 HIS A 82 -6.950 -3.368 -1.652 1.00 0.51 C ATOM 408 NE2 HIS A 82 -6.048 -2.421 -1.828 1.00 0.61 N ATOM 0 H HIS A 82 -7.639 1.244 1.510 1.00 0.45 H new ATOM 0 HA HIS A 82 -9.562 -0.726 0.444 1.00 0.51 H new ATOM 0 HB2 HIS A 82 -6.890 -0.965 1.843 1.00 0.46 H new ATOM 0 HB3 HIS A 82 -8.055 -2.271 1.941 1.00 0.46 H new ATOM 0 HD1 HIS A 82 -8.450 -3.723 -0.208 1.00 0.71 H new ATOM 0 HD2 HIS A 82 -5.669 -0.623 -0.620 1.00 0.71 H new ATOM 0 HE1 HIS A 82 -7.078 -4.218 -2.306 1.00 0.51 H new ATOM 416 N ASP A 83 -9.654 0.795 3.162 1.00 1.24 N ATOM 417 CA ASP A 83 -10.223 0.939 4.493 1.00 1.60 C ATOM 418 C ASP A 83 -11.724 1.139 4.402 1.00 1.90 C ATOM 419 O ASP A 83 -12.469 0.224 4.804 1.00 2.37 O ATOM 420 CB ASP A 83 -9.578 2.105 5.244 1.00 2.37 C ATOM 421 CG ASP A 83 -9.931 2.105 6.718 1.00 2.92 C ATOM 422 OD1 ASP A 83 -10.948 2.715 7.097 1.00 3.43 O ATOM 423 OD2 ASP A 83 -9.183 1.486 7.511 1.00 3.31 O ATOM 424 OXT ASP A 83 -12.156 2.192 3.893 1.00 2.40 O ATOM 0 H ASP A 83 -9.321 1.665 2.746 1.00 1.24 H new ATOM 0 HA ASP A 83 -10.020 0.024 5.050 1.00 1.60 H new ATOM 0 HB2 ASP A 83 -8.495 2.052 5.132 1.00 2.37 H new ATOM 0 HB3 ASP A 83 -9.899 3.045 4.796 1.00 2.37 H new TER 429 ASP A 83 HETATM 430 ZN ZN A 101 -4.158 -2.908 -2.286 1.00 0.41 ZN