USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 235 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 50 HIS HE2 : A 50 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 30 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0466) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 177:sc= -0.0655! (180deg=-0.151!) USER MOD Single : A 36 HIS : no HD1:sc= -0.387 X(o=-0.39,f=-0.019) USER MOD Single : A 39 LYS NZ :NH3+ 165:sc= -0.0733 (180deg=-0.308) USER MOD Single : A 40 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.022) USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 GLN : amide:sc= -0.689! C(o=-0.69!,f=-4!) USER MOD Single : A 46 ASN : amide:sc= -1.21 K(o=-1.2,f=-3.4!) USER MOD Single : A 48 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0643) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 30 -9.221 -0.558 11.344 1.00 6.87 N ATOM 2 CA LYS A 30 -8.514 0.675 10.935 1.00 6.05 C ATOM 3 C LYS A 30 -8.090 0.578 9.478 1.00 5.43 C ATOM 4 O LYS A 30 -7.428 -0.381 9.073 1.00 5.79 O ATOM 5 CB LYS A 30 -7.297 0.921 11.831 1.00 6.42 C ATOM 6 CG LYS A 30 -7.640 1.001 13.311 1.00 6.80 C ATOM 7 CD LYS A 30 -6.443 1.423 14.151 1.00 7.46 C ATOM 8 CE LYS A 30 -5.252 0.501 13.952 1.00 8.19 C ATOM 9 NZ LYS A 30 -5.551 -0.900 14.342 1.00 8.70 N ATOM 0 HA LYS A 30 -9.196 1.518 11.045 1.00 6.05 H new ATOM 0 HB2 LYS A 30 -6.574 0.120 11.676 1.00 6.42 H new ATOM 0 HB3 LYS A 30 -6.814 1.850 11.527 1.00 6.42 H new ATOM 0 HG2 LYS A 30 -8.454 1.711 13.457 1.00 6.80 H new ATOM 0 HG3 LYS A 30 -7.999 0.030 13.653 1.00 6.80 H new ATOM 0 HD2 LYS A 30 -6.159 2.443 13.890 1.00 7.46 H new ATOM 0 HD3 LYS A 30 -6.724 1.430 15.204 1.00 7.46 H new ATOM 0 HE2 LYS A 30 -4.946 0.527 12.906 1.00 8.19 H new ATOM 0 HE3 LYS A 30 -4.410 0.867 14.539 1.00 8.19 H new ATOM 0 HZ1 LYS A 30 -4.682 -1.469 14.285 1.00 8.70 H new ATOM 0 HZ2 LYS A 30 -5.915 -0.919 15.316 1.00 8.70 H new ATOM 0 HZ3 LYS A 30 -6.266 -1.295 13.698 1.00 8.70 H new ATOM 23 N GLU A 31 -8.485 1.574 8.702 1.00 4.89 N ATOM 24 CA GLU A 31 -8.226 1.603 7.270 1.00 4.69 C ATOM 25 C GLU A 31 -6.747 1.865 6.989 1.00 4.24 C ATOM 26 O GLU A 31 -6.120 2.696 7.650 1.00 4.32 O ATOM 27 CB GLU A 31 -9.083 2.693 6.624 1.00 4.93 C ATOM 28 CG GLU A 31 -8.999 2.729 5.112 1.00 5.36 C ATOM 29 CD GLU A 31 -9.745 3.907 4.526 1.00 5.66 C ATOM 30 OE1 GLU A 31 -10.986 3.848 4.429 1.00 5.90 O ATOM 31 OE2 GLU A 31 -9.088 4.895 4.144 1.00 5.95 O ATOM 0 H GLU A 31 -8.995 2.387 9.047 1.00 4.89 H new ATOM 0 HA GLU A 31 -8.484 0.633 6.846 1.00 4.69 H new ATOM 0 HB2 GLU A 31 -10.122 2.544 6.916 1.00 4.93 H new ATOM 0 HB3 GLU A 31 -8.777 3.662 7.018 1.00 4.93 H new ATOM 0 HG2 GLU A 31 -7.953 2.776 4.809 1.00 5.36 H new ATOM 0 HG3 GLU A 31 -9.407 1.804 4.705 1.00 5.36 H new ATOM 38 N HIS A 32 -6.195 1.153 6.010 1.00 3.99 N ATOM 39 CA HIS A 32 -4.798 1.324 5.621 1.00 3.72 C ATOM 40 C HIS A 32 -4.694 1.920 4.219 1.00 3.28 C ATOM 41 O HIS A 32 -5.309 1.417 3.278 1.00 3.48 O ATOM 42 CB HIS A 32 -4.059 -0.018 5.663 1.00 4.19 C ATOM 43 CG HIS A 32 -3.887 -0.577 7.042 1.00 4.51 C ATOM 44 ND1 HIS A 32 -4.336 -1.826 7.408 1.00 5.02 N ATOM 45 CD2 HIS A 32 -3.290 -0.061 8.143 1.00 4.92 C ATOM 46 CE1 HIS A 32 -4.028 -2.052 8.670 1.00 5.59 C ATOM 47 NE2 HIS A 32 -3.389 -0.999 9.142 1.00 5.58 N ATOM 0 H HIS A 32 -6.697 0.449 5.469 1.00 3.99 H new ATOM 0 HA HIS A 32 -4.336 2.009 6.331 1.00 3.72 H new ATOM 0 HB2 HIS A 32 -4.604 -0.740 5.055 1.00 4.19 H new ATOM 0 HB3 HIS A 32 -3.077 0.106 5.207 1.00 4.19 H new ATOM 0 HD2 HIS A 32 -2.822 0.909 8.221 1.00 4.92 H new ATOM 0 HE1 HIS A 32 -4.260 -2.949 9.225 1.00 5.59 H new ATOM 0 HE2 HIS A 32 -3.028 -0.898 10.091 1.00 5.58 H new ATOM 56 N LYS A 33 -3.926 2.999 4.095 1.00 2.89 N ATOM 57 CA LYS A 33 -3.706 3.663 2.811 1.00 2.52 C ATOM 58 C LYS A 33 -2.336 4.333 2.774 1.00 1.99 C ATOM 59 O LYS A 33 -1.706 4.533 3.816 1.00 2.02 O ATOM 60 CB LYS A 33 -4.772 4.734 2.556 1.00 2.75 C ATOM 61 CG LYS A 33 -6.030 4.232 1.868 1.00 3.08 C ATOM 62 CD LYS A 33 -6.923 5.399 1.467 1.00 3.49 C ATOM 63 CE LYS A 33 -8.161 4.943 0.716 1.00 3.96 C ATOM 64 NZ LYS A 33 -9.042 4.090 1.555 1.00 4.45 N ATOM 0 H LYS A 33 -3.440 3.437 4.877 1.00 2.89 H new ATOM 0 HA LYS A 33 -3.764 2.895 2.039 1.00 2.52 H new ATOM 0 HB2 LYS A 33 -5.051 5.183 3.509 1.00 2.75 H new ATOM 0 HB3 LYS A 33 -4.333 5.525 1.948 1.00 2.75 H new ATOM 0 HG2 LYS A 33 -5.761 3.652 0.985 1.00 3.08 H new ATOM 0 HG3 LYS A 33 -6.574 3.563 2.535 1.00 3.08 H new ATOM 0 HD2 LYS A 33 -7.223 5.948 2.360 1.00 3.49 H new ATOM 0 HD3 LYS A 33 -6.356 6.090 0.843 1.00 3.49 H new ATOM 0 HE2 LYS A 33 -8.719 5.815 0.375 1.00 3.96 H new ATOM 0 HE3 LYS A 33 -7.861 4.389 -0.173 1.00 3.96 H new ATOM 0 HZ1 LYS A 33 -9.899 3.844 1.020 1.00 4.45 H new ATOM 0 HZ2 LYS A 33 -8.536 3.220 1.817 1.00 4.45 H new ATOM 0 HZ3 LYS A 33 -9.309 4.608 2.416 1.00 4.45 H new ATOM 78 N CYS A 34 -1.886 4.674 1.572 1.00 1.69 N ATOM 79 CA CYS A 34 -0.718 5.523 1.399 1.00 1.29 C ATOM 80 C CYS A 34 -1.157 6.983 1.286 1.00 1.25 C ATOM 81 O CYS A 34 -1.847 7.360 0.338 1.00 1.64 O ATOM 82 CB CYS A 34 0.063 5.145 0.139 1.00 1.30 C ATOM 83 SG CYS A 34 1.196 3.745 0.300 1.00 1.39 S ATOM 0 H CYS A 34 -2.317 4.372 0.698 1.00 1.69 H new ATOM 0 HA CYS A 34 -0.072 5.385 2.266 1.00 1.29 H new ATOM 0 HB2 CYS A 34 -0.651 4.920 -0.653 1.00 1.30 H new ATOM 0 HB3 CYS A 34 0.635 6.015 -0.185 1.00 1.30 H new ATOM 88 N PRO A 35 -0.774 7.817 2.264 1.00 1.27 N ATOM 89 CA PRO A 35 -1.124 9.246 2.285 1.00 1.57 C ATOM 90 C PRO A 35 -0.641 10.021 1.051 1.00 1.54 C ATOM 91 O PRO A 35 -1.376 10.852 0.515 1.00 1.89 O ATOM 92 CB PRO A 35 -0.423 9.768 3.544 1.00 2.10 C ATOM 93 CG PRO A 35 -0.235 8.566 4.403 1.00 2.23 C ATOM 94 CD PRO A 35 -0.002 7.424 3.457 1.00 1.55 C ATOM 0 HA PRO A 35 -2.206 9.381 2.281 1.00 1.57 H new ATOM 0 HB2 PRO A 35 0.532 10.233 3.300 1.00 2.10 H new ATOM 0 HB3 PRO A 35 -1.026 10.523 4.048 1.00 2.10 H new ATOM 0 HG2 PRO A 35 0.612 8.695 5.077 1.00 2.23 H new ATOM 0 HG3 PRO A 35 -1.113 8.387 5.024 1.00 2.23 H new ATOM 0 HD2 PRO A 35 1.057 7.299 3.229 1.00 1.55 H new ATOM 0 HD3 PRO A 35 -0.353 6.479 3.871 1.00 1.55 H new ATOM 102 N HIS A 36 0.584 9.761 0.589 1.00 1.67 N ATOM 103 CA HIS A 36 1.143 10.559 -0.504 1.00 2.05 C ATOM 104 C HIS A 36 1.047 9.843 -1.849 1.00 1.57 C ATOM 105 O HIS A 36 1.326 10.435 -2.890 1.00 1.95 O ATOM 106 CB HIS A 36 2.597 10.989 -0.220 1.00 2.81 C ATOM 107 CG HIS A 36 3.649 9.919 -0.374 1.00 3.37 C ATOM 108 ND1 HIS A 36 4.340 9.385 0.691 1.00 3.96 N ATOM 109 CD2 HIS A 36 4.160 9.322 -1.483 1.00 3.98 C ATOM 110 CE1 HIS A 36 5.227 8.514 0.248 1.00 4.68 C ATOM 111 NE2 HIS A 36 5.137 8.456 -1.065 1.00 4.73 N ATOM 0 H HIS A 36 1.194 9.024 0.943 1.00 1.67 H new ATOM 0 HA HIS A 36 0.533 11.460 -0.565 1.00 2.05 H new ATOM 0 HB2 HIS A 36 2.847 11.814 -0.887 1.00 2.81 H new ATOM 0 HB3 HIS A 36 2.648 11.376 0.798 1.00 2.81 H new ATOM 0 HD2 HIS A 36 3.853 9.497 -2.504 1.00 3.98 H new ATOM 0 HE1 HIS A 36 5.912 7.945 0.859 1.00 4.68 H new ATOM 0 HE2 HIS A 36 5.703 7.863 -1.672 1.00 4.73 H new ATOM 120 N CYS A 37 0.662 8.577 -1.835 1.00 0.99 N ATOM 121 CA CYS A 37 0.557 7.814 -3.073 1.00 0.65 C ATOM 122 C CYS A 37 -0.872 7.851 -3.604 1.00 0.71 C ATOM 123 O CYS A 37 -1.803 7.396 -2.938 1.00 1.17 O ATOM 124 CB CYS A 37 0.981 6.363 -2.856 1.00 0.87 C ATOM 125 SG CYS A 37 2.601 6.153 -2.083 1.00 1.15 S ATOM 0 H CYS A 37 0.419 8.058 -0.991 1.00 0.99 H new ATOM 0 HA CYS A 37 1.224 8.271 -3.803 1.00 0.65 H new ATOM 0 HB2 CYS A 37 0.232 5.869 -2.237 1.00 0.87 H new ATOM 0 HB3 CYS A 37 0.985 5.853 -3.819 1.00 0.87 H new ATOM 130 N ASP A 38 -1.041 8.382 -4.806 1.00 0.86 N ATOM 131 CA ASP A 38 -2.356 8.459 -5.441 1.00 1.39 C ATOM 132 C ASP A 38 -2.649 7.199 -6.242 1.00 1.35 C ATOM 133 O ASP A 38 -3.509 7.187 -7.124 1.00 1.67 O ATOM 134 CB ASP A 38 -2.451 9.689 -6.347 1.00 1.93 C ATOM 135 CG ASP A 38 -2.756 10.957 -5.576 1.00 2.68 C ATOM 136 OD1 ASP A 38 -1.868 11.435 -4.838 1.00 3.24 O ATOM 137 OD2 ASP A 38 -3.878 11.486 -5.705 1.00 3.17 O ATOM 0 H ASP A 38 -0.282 8.769 -5.367 1.00 0.86 H new ATOM 0 HA ASP A 38 -3.101 8.548 -4.650 1.00 1.39 H new ATOM 0 HB2 ASP A 38 -1.511 9.813 -6.886 1.00 1.93 H new ATOM 0 HB3 ASP A 38 -3.228 9.526 -7.094 1.00 1.93 H new ATOM 142 N LYS A 39 -1.921 6.139 -5.929 1.00 1.12 N ATOM 143 CA LYS A 39 -2.108 4.857 -6.585 1.00 1.22 C ATOM 144 C LYS A 39 -3.006 3.954 -5.753 1.00 1.24 C ATOM 145 O LYS A 39 -2.698 3.638 -4.601 1.00 1.35 O ATOM 146 CB LYS A 39 -0.761 4.175 -6.826 1.00 1.34 C ATOM 147 CG LYS A 39 -0.131 4.530 -8.159 1.00 1.42 C ATOM 148 CD LYS A 39 -0.882 3.890 -9.315 1.00 1.58 C ATOM 149 CE LYS A 39 -0.220 4.192 -10.650 1.00 2.13 C ATOM 150 NZ LYS A 39 1.187 3.704 -10.709 1.00 2.64 N ATOM 0 H LYS A 39 -1.189 6.143 -5.218 1.00 1.12 H new ATOM 0 HA LYS A 39 -2.588 5.036 -7.547 1.00 1.22 H new ATOM 0 HB2 LYS A 39 -0.075 4.450 -6.025 1.00 1.34 H new ATOM 0 HB3 LYS A 39 -0.896 3.095 -6.773 1.00 1.34 H new ATOM 0 HG2 LYS A 39 -0.124 5.613 -8.283 1.00 1.42 H new ATOM 0 HG3 LYS A 39 0.908 4.201 -8.171 1.00 1.42 H new ATOM 0 HD2 LYS A 39 -0.927 2.811 -9.167 1.00 1.58 H new ATOM 0 HD3 LYS A 39 -1.910 4.254 -9.328 1.00 1.58 H new ATOM 0 HE2 LYS A 39 -0.796 3.729 -11.451 1.00 2.13 H new ATOM 0 HE3 LYS A 39 -0.236 5.268 -10.826 1.00 2.13 H new ATOM 0 HZ1 LYS A 39 1.511 3.699 -11.697 1.00 2.64 H new ATOM 0 HZ2 LYS A 39 1.796 4.333 -10.148 1.00 2.64 H new ATOM 0 HZ3 LYS A 39 1.236 2.739 -10.323 1.00 2.64 H new ATOM 164 N LYS A 40 -4.119 3.554 -6.343 1.00 1.35 N ATOM 165 CA LYS A 40 -5.048 2.651 -5.689 1.00 1.51 C ATOM 166 C LYS A 40 -5.011 1.290 -6.368 1.00 1.39 C ATOM 167 O LYS A 40 -5.455 1.135 -7.509 1.00 1.52 O ATOM 168 CB LYS A 40 -6.466 3.231 -5.715 1.00 1.95 C ATOM 169 CG LYS A 40 -7.485 2.404 -4.945 1.00 2.36 C ATOM 170 CD LYS A 40 -8.805 3.147 -4.798 1.00 2.82 C ATOM 171 CE LYS A 40 -9.828 2.330 -4.023 1.00 3.15 C ATOM 172 NZ LYS A 40 -10.313 1.160 -4.799 1.00 3.47 N ATOM 0 H LYS A 40 -4.402 3.843 -7.279 1.00 1.35 H new ATOM 0 HA LYS A 40 -4.751 2.530 -4.647 1.00 1.51 H new ATOM 0 HB2 LYS A 40 -6.443 4.239 -5.301 1.00 1.95 H new ATOM 0 HB3 LYS A 40 -6.793 3.319 -6.751 1.00 1.95 H new ATOM 0 HG2 LYS A 40 -7.653 1.459 -5.461 1.00 2.36 H new ATOM 0 HG3 LYS A 40 -7.089 2.163 -3.958 1.00 2.36 H new ATOM 0 HD2 LYS A 40 -8.634 4.095 -4.287 1.00 2.82 H new ATOM 0 HD3 LYS A 40 -9.201 3.384 -5.785 1.00 2.82 H new ATOM 0 HE2 LYS A 40 -9.384 1.986 -3.089 1.00 3.15 H new ATOM 0 HE3 LYS A 40 -10.674 2.965 -3.759 1.00 3.15 H new ATOM 0 HZ1 LYS A 40 -11.080 0.691 -4.277 1.00 3.47 H new ATOM 0 HZ2 LYS A 40 -10.668 1.479 -5.723 1.00 3.47 H new ATOM 0 HZ3 LYS A 40 -9.531 0.490 -4.942 1.00 3.47 H new ATOM 186 N PHE A 41 -4.451 0.317 -5.668 1.00 1.36 N ATOM 187 CA PHE A 41 -4.346 -1.041 -6.179 1.00 1.38 C ATOM 188 C PHE A 41 -5.420 -1.908 -5.545 1.00 1.23 C ATOM 189 O PHE A 41 -6.284 -1.406 -4.822 1.00 1.33 O ATOM 190 CB PHE A 41 -2.974 -1.638 -5.849 1.00 1.59 C ATOM 191 CG PHE A 41 -1.801 -0.809 -6.294 1.00 1.50 C ATOM 192 CD1 PHE A 41 -1.296 0.187 -5.482 1.00 1.77 C ATOM 193 CD2 PHE A 41 -1.210 -1.026 -7.528 1.00 1.78 C ATOM 194 CE1 PHE A 41 -0.228 0.959 -5.892 1.00 2.08 C ATOM 195 CE2 PHE A 41 -0.141 -0.258 -7.942 1.00 2.12 C ATOM 196 CZ PHE A 41 0.373 0.709 -7.113 1.00 2.17 C ATOM 0 H PHE A 41 -4.058 0.444 -4.735 1.00 1.36 H new ATOM 0 HA PHE A 41 -4.474 -1.011 -7.261 1.00 1.38 H new ATOM 0 HB2 PHE A 41 -2.908 -1.786 -4.771 1.00 1.59 H new ATOM 0 HB3 PHE A 41 -2.901 -2.622 -6.311 1.00 1.59 H new ATOM 0 HD1 PHE A 41 -1.742 0.364 -4.514 1.00 1.77 H new ATOM 0 HD2 PHE A 41 -1.590 -1.805 -8.173 1.00 1.78 H new ATOM 0 HE1 PHE A 41 0.138 1.756 -5.262 1.00 2.08 H new ATOM 0 HE2 PHE A 41 0.292 -0.417 -8.919 1.00 2.12 H new ATOM 0 HZ PHE A 41 1.244 1.273 -7.413 1.00 2.17 H new ATOM 206 N ASN A 42 -5.373 -3.205 -5.815 1.00 1.22 N ATOM 207 CA ASN A 42 -6.185 -4.150 -5.066 1.00 1.27 C ATOM 208 C ASN A 42 -5.781 -4.092 -3.599 1.00 1.10 C ATOM 209 O ASN A 42 -4.684 -4.512 -3.225 1.00 0.82 O ATOM 210 CB ASN A 42 -6.020 -5.572 -5.607 1.00 1.38 C ATOM 211 CG ASN A 42 -6.815 -5.819 -6.875 1.00 1.96 C ATOM 212 OD1 ASN A 42 -6.346 -5.551 -7.980 1.00 2.62 O ATOM 213 ND2 ASN A 42 -8.014 -6.355 -6.728 1.00 2.54 N ATOM 0 H ASN A 42 -4.788 -3.622 -6.539 1.00 1.22 H new ATOM 0 HA ASN A 42 -7.235 -3.878 -5.173 1.00 1.27 H new ATOM 0 HB2 ASN A 42 -4.965 -5.760 -5.804 1.00 1.38 H new ATOM 0 HB3 ASN A 42 -6.333 -6.284 -4.844 1.00 1.38 H new ATOM 0 HD21 ASN A 42 -8.585 -6.561 -7.548 1.00 2.54 H new ATOM 0 HD22 ASN A 42 -8.369 -6.563 -5.795 1.00 2.54 H new ATOM 220 N GLN A 43 -6.663 -3.554 -2.772 1.00 1.58 N ATOM 221 CA GLN A 43 -6.341 -3.275 -1.377 1.00 1.83 C ATOM 222 C GLN A 43 -6.295 -4.547 -0.530 1.00 1.49 C ATOM 223 O GLN A 43 -6.138 -4.481 0.691 1.00 1.67 O ATOM 224 CB GLN A 43 -7.335 -2.272 -0.774 1.00 2.54 C ATOM 225 CG GLN A 43 -8.749 -2.807 -0.587 1.00 3.27 C ATOM 226 CD GLN A 43 -9.477 -3.055 -1.891 1.00 3.84 C ATOM 227 OE1 GLN A 43 -9.237 -2.380 -2.890 1.00 4.35 O ATOM 228 NE2 GLN A 43 -10.363 -4.029 -1.891 1.00 4.23 N ATOM 0 H GLN A 43 -7.613 -3.300 -3.042 1.00 1.58 H new ATOM 0 HA GLN A 43 -5.344 -2.835 -1.365 1.00 1.83 H new ATOM 0 HB2 GLN A 43 -6.955 -1.943 0.193 1.00 2.54 H new ATOM 0 HB3 GLN A 43 -7.377 -1.392 -1.416 1.00 2.54 H new ATOM 0 HG2 GLN A 43 -8.705 -3.738 -0.022 1.00 3.27 H new ATOM 0 HG3 GLN A 43 -9.322 -2.098 0.011 1.00 3.27 H new ATOM 0 HE21 GLN A 43 -10.532 -4.565 -1.040 1.00 4.23 H new ATOM 0 HE22 GLN A 43 -10.881 -4.248 -2.742 1.00 4.23 H new ATOM 237 N VAL A 44 -6.422 -5.699 -1.165 1.00 1.21 N ATOM 238 CA VAL A 44 -6.346 -6.960 -0.449 1.00 1.03 C ATOM 239 C VAL A 44 -4.905 -7.464 -0.405 1.00 0.76 C ATOM 240 O VAL A 44 -4.255 -7.417 0.636 1.00 0.82 O ATOM 241 CB VAL A 44 -7.248 -8.030 -1.099 1.00 1.23 C ATOM 242 CG1 VAL A 44 -7.184 -9.335 -0.323 1.00 1.48 C ATOM 243 CG2 VAL A 44 -8.682 -7.534 -1.195 1.00 1.81 C ATOM 0 H VAL A 44 -6.577 -5.787 -2.169 1.00 1.21 H new ATOM 0 HA VAL A 44 -6.698 -6.782 0.567 1.00 1.03 H new ATOM 0 HB VAL A 44 -6.880 -8.217 -2.108 1.00 1.23 H new ATOM 0 HG11 VAL A 44 -7.828 -10.074 -0.800 1.00 1.48 H new ATOM 0 HG12 VAL A 44 -6.158 -9.702 -0.312 1.00 1.48 H new ATOM 0 HG13 VAL A 44 -7.521 -9.167 0.700 1.00 1.48 H new ATOM 0 HG21 VAL A 44 -9.303 -8.302 -1.656 1.00 1.81 H new ATOM 0 HG22 VAL A 44 -9.059 -7.314 -0.196 1.00 1.81 H new ATOM 0 HG23 VAL A 44 -8.714 -6.629 -1.802 1.00 1.81 H new ATOM 253 N GLY A 45 -4.409 -7.927 -1.543 1.00 0.72 N ATOM 254 CA GLY A 45 -3.049 -8.426 -1.617 1.00 0.88 C ATOM 255 C GLY A 45 -2.055 -7.365 -2.041 1.00 0.98 C ATOM 256 O GLY A 45 -1.050 -7.138 -1.365 1.00 1.05 O ATOM 0 H GLY A 45 -4.926 -7.966 -2.421 1.00 0.72 H new ATOM 0 HA2 GLY A 45 -2.759 -8.821 -0.643 1.00 0.88 H new ATOM 0 HA3 GLY A 45 -3.010 -9.256 -2.322 1.00 0.88 H new ATOM 260 N ASN A 46 -2.348 -6.707 -3.161 1.00 1.16 N ATOM 261 CA ASN A 46 -1.439 -5.727 -3.760 1.00 1.54 C ATOM 262 C ASN A 46 -1.051 -4.640 -2.769 1.00 1.33 C ATOM 263 O ASN A 46 0.125 -4.292 -2.650 1.00 1.31 O ATOM 264 CB ASN A 46 -2.076 -5.089 -4.998 1.00 2.04 C ATOM 265 CG ASN A 46 -2.148 -6.038 -6.178 1.00 2.90 C ATOM 266 OD1 ASN A 46 -3.102 -6.803 -6.319 1.00 3.26 O ATOM 267 ND2 ASN A 46 -1.155 -5.980 -7.048 1.00 3.74 N ATOM 0 H ASN A 46 -3.218 -6.836 -3.678 1.00 1.16 H new ATOM 0 HA ASN A 46 -0.535 -6.262 -4.052 1.00 1.54 H new ATOM 0 HB2 ASN A 46 -3.081 -4.749 -4.749 1.00 2.04 H new ATOM 0 HB3 ASN A 46 -1.503 -4.207 -5.282 1.00 2.04 H new ATOM 0 HD21 ASN A 46 -1.162 -6.583 -7.871 1.00 3.74 H new ATOM 0 HD22 ASN A 46 -0.381 -5.333 -6.897 1.00 3.74 H new ATOM 274 N LEU A 47 -2.038 -4.117 -2.050 1.00 1.27 N ATOM 275 CA LEU A 47 -1.799 -3.050 -1.084 1.00 1.23 C ATOM 276 C LEU A 47 -0.842 -3.503 0.013 1.00 0.93 C ATOM 277 O LEU A 47 -0.003 -2.732 0.469 1.00 0.89 O ATOM 278 CB LEU A 47 -3.117 -2.579 -0.463 1.00 1.43 C ATOM 279 CG LEU A 47 -2.993 -1.392 0.498 1.00 1.47 C ATOM 280 CD1 LEU A 47 -2.483 -0.158 -0.235 1.00 1.64 C ATOM 281 CD2 LEU A 47 -4.330 -1.103 1.163 1.00 1.72 C ATOM 0 H LEU A 47 -3.011 -4.414 -2.118 1.00 1.27 H new ATOM 0 HA LEU A 47 -1.341 -2.218 -1.619 1.00 1.23 H new ATOM 0 HB2 LEU A 47 -3.803 -2.307 -1.266 1.00 1.43 H new ATOM 0 HB3 LEU A 47 -3.568 -3.415 0.072 1.00 1.43 H new ATOM 0 HG LEU A 47 -2.272 -1.652 1.273 1.00 1.47 H new ATOM 0 HD11 LEU A 47 -2.402 0.674 0.465 1.00 1.64 H new ATOM 0 HD12 LEU A 47 -1.503 -0.368 -0.663 1.00 1.64 H new ATOM 0 HD13 LEU A 47 -3.178 0.105 -1.032 1.00 1.64 H new ATOM 0 HD21 LEU A 47 -4.223 -0.257 1.842 1.00 1.72 H new ATOM 0 HD22 LEU A 47 -5.072 -0.865 0.401 1.00 1.72 H new ATOM 0 HD23 LEU A 47 -4.655 -1.980 1.724 1.00 1.72 H new ATOM 293 N LYS A 48 -0.949 -4.762 0.418 1.00 0.78 N ATOM 294 CA LYS A 48 -0.118 -5.279 1.499 1.00 0.59 C ATOM 295 C LYS A 48 1.334 -5.407 1.060 1.00 0.52 C ATOM 296 O LYS A 48 2.254 -5.129 1.835 1.00 0.49 O ATOM 297 CB LYS A 48 -0.654 -6.621 1.996 1.00 0.61 C ATOM 298 CG LYS A 48 -2.021 -6.512 2.649 1.00 1.23 C ATOM 299 CD LYS A 48 -2.022 -5.492 3.781 1.00 1.75 C ATOM 300 CE LYS A 48 -1.083 -5.898 4.906 1.00 2.36 C ATOM 301 NZ LYS A 48 -1.547 -7.118 5.618 1.00 2.79 N ATOM 0 H LYS A 48 -1.598 -5.440 0.018 1.00 0.78 H new ATOM 0 HA LYS A 48 -0.157 -4.567 2.324 1.00 0.59 H new ATOM 0 HB2 LYS A 48 -0.713 -7.315 1.157 1.00 0.61 H new ATOM 0 HB3 LYS A 48 0.051 -7.045 2.711 1.00 0.61 H new ATOM 0 HG2 LYS A 48 -2.761 -6.227 1.901 1.00 1.23 H new ATOM 0 HG3 LYS A 48 -2.319 -7.486 3.036 1.00 1.23 H new ATOM 0 HD2 LYS A 48 -1.725 -4.518 3.393 1.00 1.75 H new ATOM 0 HD3 LYS A 48 -3.034 -5.384 4.173 1.00 1.75 H new ATOM 0 HE2 LYS A 48 -0.087 -6.075 4.499 1.00 2.36 H new ATOM 0 HE3 LYS A 48 -0.996 -5.077 5.617 1.00 2.36 H new ATOM 0 HZ1 LYS A 48 -0.953 -7.277 6.457 1.00 2.79 H new ATOM 0 HZ2 LYS A 48 -2.536 -6.993 5.913 1.00 2.79 H new ATOM 0 HZ3 LYS A 48 -1.477 -7.939 4.983 1.00 2.79 H new ATOM 315 N ALA A 49 1.539 -5.817 -0.184 1.00 0.63 N ATOM 316 CA ALA A 49 2.876 -5.864 -0.755 1.00 0.71 C ATOM 317 C ALA A 49 3.413 -4.447 -0.923 1.00 0.73 C ATOM 318 O ALA A 49 4.590 -4.180 -0.689 1.00 0.74 O ATOM 319 CB ALA A 49 2.860 -6.602 -2.087 1.00 0.91 C ATOM 0 H ALA A 49 0.798 -6.121 -0.815 1.00 0.63 H new ATOM 0 HA ALA A 49 3.535 -6.409 -0.079 1.00 0.71 H new ATOM 0 HB1 ALA A 49 3.868 -6.628 -2.501 1.00 0.91 H new ATOM 0 HB2 ALA A 49 2.504 -7.621 -1.934 1.00 0.91 H new ATOM 0 HB3 ALA A 49 2.196 -6.086 -2.781 1.00 0.91 H new ATOM 325 N HIS A 50 2.516 -3.545 -1.300 1.00 0.79 N ATOM 326 CA HIS A 50 2.840 -2.137 -1.492 1.00 0.87 C ATOM 327 C HIS A 50 3.306 -1.500 -0.182 1.00 0.71 C ATOM 328 O HIS A 50 4.258 -0.724 -0.158 1.00 0.67 O ATOM 329 CB HIS A 50 1.601 -1.416 -2.035 1.00 1.09 C ATOM 330 CG HIS A 50 1.811 0.027 -2.367 1.00 1.12 C ATOM 331 ND1 HIS A 50 2.133 0.484 -3.623 1.00 1.44 N ATOM 332 CD2 HIS A 50 1.703 1.129 -1.584 1.00 1.04 C ATOM 333 CE1 HIS A 50 2.206 1.814 -3.573 1.00 1.39 C ATOM 334 NE2 HIS A 50 1.954 2.264 -2.354 1.00 1.12 N ATOM 0 H HIS A 50 1.538 -3.771 -1.482 1.00 0.79 H new ATOM 0 HA HIS A 50 3.658 -2.048 -2.207 1.00 0.87 H new ATOM 0 HB2 HIS A 50 1.260 -1.935 -2.931 1.00 1.09 H new ATOM 0 HB3 HIS A 50 0.801 -1.492 -1.298 1.00 1.09 H new ATOM 0 HD1 HIS A 50 2.289 -0.094 -4.449 1.00 1.44 H new ATOM 0 HD2 HIS A 50 1.461 1.128 -0.531 1.00 1.04 H new ATOM 0 HE1 HIS A 50 2.441 2.444 -4.419 1.00 1.39 H new ATOM 342 N LEU A 51 2.633 -1.838 0.907 1.00 0.67 N ATOM 343 CA LEU A 51 2.993 -1.318 2.219 1.00 0.63 C ATOM 344 C LEU A 51 4.295 -1.943 2.712 1.00 0.48 C ATOM 345 O LEU A 51 5.044 -1.334 3.481 1.00 0.52 O ATOM 346 CB LEU A 51 1.867 -1.584 3.221 1.00 0.72 C ATOM 347 CG LEU A 51 0.530 -0.914 2.886 1.00 1.02 C ATOM 348 CD1 LEU A 51 -0.535 -1.310 3.896 1.00 1.39 C ATOM 349 CD2 LEU A 51 0.684 0.601 2.838 1.00 1.18 C ATOM 0 H LEU A 51 1.833 -2.471 0.909 1.00 0.67 H new ATOM 0 HA LEU A 51 3.141 -0.242 2.131 1.00 0.63 H new ATOM 0 HB2 LEU A 51 1.710 -2.660 3.290 1.00 0.72 H new ATOM 0 HB3 LEU A 51 2.189 -1.245 4.205 1.00 0.72 H new ATOM 0 HG LEU A 51 0.214 -1.257 1.901 1.00 1.02 H new ATOM 0 HD11 LEU A 51 -1.477 -0.824 3.641 1.00 1.39 H new ATOM 0 HD12 LEU A 51 -0.668 -2.392 3.879 1.00 1.39 H new ATOM 0 HD13 LEU A 51 -0.224 -0.998 4.893 1.00 1.39 H new ATOM 0 HD21 LEU A 51 -0.277 1.057 2.599 1.00 1.18 H new ATOM 0 HD22 LEU A 51 1.026 0.963 3.808 1.00 1.18 H new ATOM 0 HD23 LEU A 51 1.413 0.869 2.073 1.00 1.18 H new ATOM 361 N LYS A 52 4.570 -3.158 2.255 1.00 0.42 N ATOM 362 CA LYS A 52 5.765 -3.871 2.681 1.00 0.43 C ATOM 363 C LYS A 52 7.000 -3.335 1.968 1.00 0.46 C ATOM 364 O LYS A 52 8.076 -3.260 2.556 1.00 0.56 O ATOM 365 CB LYS A 52 5.619 -5.375 2.431 1.00 0.55 C ATOM 366 CG LYS A 52 6.759 -6.202 3.010 1.00 1.02 C ATOM 367 CD LYS A 52 6.498 -7.691 2.875 1.00 1.66 C ATOM 368 CE LYS A 52 7.582 -8.507 3.560 1.00 2.14 C ATOM 369 NZ LYS A 52 7.288 -9.962 3.525 1.00 2.82 N ATOM 0 H LYS A 52 3.985 -3.667 1.593 1.00 0.42 H new ATOM 0 HA LYS A 52 5.888 -3.709 3.752 1.00 0.43 H new ATOM 0 HB2 LYS A 52 4.678 -5.717 2.862 1.00 0.55 H new ATOM 0 HB3 LYS A 52 5.561 -5.553 1.357 1.00 0.55 H new ATOM 0 HG2 LYS A 52 7.688 -5.948 2.500 1.00 1.02 H new ATOM 0 HG3 LYS A 52 6.893 -5.950 4.062 1.00 1.02 H new ATOM 0 HD2 LYS A 52 5.528 -7.933 3.310 1.00 1.66 H new ATOM 0 HD3 LYS A 52 6.450 -7.960 1.820 1.00 1.66 H new ATOM 0 HE2 LYS A 52 8.539 -8.319 3.074 1.00 2.14 H new ATOM 0 HE3 LYS A 52 7.681 -8.182 4.596 1.00 2.14 H new ATOM 0 HZ1 LYS A 52 8.052 -10.482 4.003 1.00 2.82 H new ATOM 0 HZ2 LYS A 52 6.387 -10.146 4.011 1.00 2.82 H new ATOM 0 HZ3 LYS A 52 7.219 -10.279 2.537 1.00 2.82 H new ATOM 383 N ILE A 53 6.848 -2.953 0.705 1.00 0.49 N ATOM 384 CA ILE A 53 7.965 -2.397 -0.049 1.00 0.58 C ATOM 385 C ILE A 53 8.232 -0.951 0.363 1.00 0.56 C ATOM 386 O ILE A 53 9.261 -0.374 0.006 1.00 0.66 O ATOM 387 CB ILE A 53 7.748 -2.470 -1.578 1.00 0.74 C ATOM 388 CG1 ILE A 53 6.514 -1.667 -2.000 1.00 1.49 C ATOM 389 CG2 ILE A 53 7.626 -3.922 -2.024 1.00 1.56 C ATOM 390 CD1 ILE A 53 6.300 -1.621 -3.498 1.00 2.10 C ATOM 0 H ILE A 53 5.972 -3.017 0.186 1.00 0.49 H new ATOM 0 HA ILE A 53 8.833 -3.012 0.191 1.00 0.58 H new ATOM 0 HB ILE A 53 8.615 -2.026 -2.067 1.00 0.74 H new ATOM 0 HG12 ILE A 53 5.631 -2.100 -1.529 1.00 1.49 H new ATOM 0 HG13 ILE A 53 6.609 -0.648 -1.624 1.00 1.49 H new ATOM 0 HG21 ILE A 53 7.473 -3.960 -3.103 1.00 1.56 H new ATOM 0 HG22 ILE A 53 8.539 -4.459 -1.768 1.00 1.56 H new ATOM 0 HG23 ILE A 53 6.778 -4.387 -1.521 1.00 1.56 H new ATOM 0 HD11 ILE A 53 5.408 -1.035 -3.720 1.00 2.10 H new ATOM 0 HD12 ILE A 53 7.165 -1.160 -3.975 1.00 2.10 H new ATOM 0 HD13 ILE A 53 6.173 -2.634 -3.879 1.00 2.10 H new ATOM 402 N HIS A 54 7.292 -0.369 1.102 1.00 0.54 N ATOM 403 CA HIS A 54 7.489 0.955 1.679 1.00 0.63 C ATOM 404 C HIS A 54 8.407 0.870 2.889 1.00 0.66 C ATOM 405 O HIS A 54 9.363 1.636 3.014 1.00 0.80 O ATOM 406 CB HIS A 54 6.156 1.584 2.093 1.00 0.75 C ATOM 407 CG HIS A 54 5.611 2.574 1.106 1.00 0.92 C ATOM 408 ND1 HIS A 54 5.795 3.940 1.199 1.00 1.31 N ATOM 409 CD2 HIS A 54 4.856 2.377 -0.006 1.00 0.94 C ATOM 410 CE1 HIS A 54 5.155 4.513 0.167 1.00 1.44 C ATOM 411 NE2 HIS A 54 4.575 3.608 -0.590 1.00 1.21 N ATOM 0 H HIS A 54 6.389 -0.793 1.314 1.00 0.54 H new ATOM 0 HA HIS A 54 7.947 1.585 0.916 1.00 0.63 H new ATOM 0 HB2 HIS A 54 5.422 0.791 2.238 1.00 0.75 H new ATOM 0 HB3 HIS A 54 6.284 2.080 3.055 1.00 0.75 H new ATOM 0 HD1 HIS A 54 6.323 4.427 1.923 1.00 1.31 H new ATOM 0 HD2 HIS A 54 4.527 1.418 -0.377 1.00 0.94 H new ATOM 0 HE1 HIS A 54 5.121 5.577 -0.017 1.00 1.44 H new ATOM 419 N ILE A 55 8.111 -0.067 3.782 1.00 0.63 N ATOM 420 CA ILE A 55 8.915 -0.243 4.982 1.00 0.78 C ATOM 421 C ILE A 55 10.254 -0.903 4.651 1.00 0.81 C ATOM 422 O ILE A 55 11.307 -0.410 5.053 1.00 1.03 O ATOM 423 CB ILE A 55 8.170 -1.052 6.071 1.00 0.86 C ATOM 424 CG1 ILE A 55 7.632 -2.373 5.512 1.00 1.20 C ATOM 425 CG2 ILE A 55 7.038 -0.215 6.654 1.00 1.81 C ATOM 426 CD1 ILE A 55 6.951 -3.248 6.543 1.00 1.40 C ATOM 0 H ILE A 55 7.325 -0.712 3.698 1.00 0.63 H new ATOM 0 HA ILE A 55 9.104 0.752 5.385 1.00 0.78 H new ATOM 0 HB ILE A 55 8.878 -1.294 6.864 1.00 0.86 H new ATOM 0 HG12 ILE A 55 6.925 -2.155 4.712 1.00 1.20 H new ATOM 0 HG13 ILE A 55 8.457 -2.929 5.066 1.00 1.20 H new ATOM 0 HG21 ILE A 55 6.518 -0.790 7.420 1.00 1.81 H new ATOM 0 HG22 ILE A 55 7.448 0.693 7.097 1.00 1.81 H new ATOM 0 HG23 ILE A 55 6.338 0.052 5.862 1.00 1.81 H new ATOM 0 HD11 ILE A 55 6.599 -4.163 6.068 1.00 1.40 H new ATOM 0 HD12 ILE A 55 7.659 -3.499 7.333 1.00 1.40 H new ATOM 0 HD13 ILE A 55 6.104 -2.713 6.972 1.00 1.40 H new ATOM 438 N ALA A 56 10.216 -2.006 3.922 1.00 0.85 N ATOM 439 CA ALA A 56 11.434 -2.680 3.499 1.00 0.97 C ATOM 440 C ALA A 56 11.731 -2.368 2.038 1.00 1.02 C ATOM 441 O ALA A 56 10.929 -2.679 1.158 1.00 1.50 O ATOM 442 CB ALA A 56 11.316 -4.182 3.716 1.00 1.46 C ATOM 0 H ALA A 56 9.355 -2.455 3.610 1.00 0.85 H new ATOM 0 HA ALA A 56 12.263 -2.313 4.105 1.00 0.97 H new ATOM 0 HB1 ALA A 56 12.236 -4.670 3.394 1.00 1.46 H new ATOM 0 HB2 ALA A 56 11.149 -4.385 4.774 1.00 1.46 H new ATOM 0 HB3 ALA A 56 10.478 -4.569 3.136 1.00 1.46 H new ATOM 448 N ASP A 57 12.875 -1.756 1.777 1.00 1.01 N ATOM 449 CA ASP A 57 13.255 -1.431 0.410 1.00 1.41 C ATOM 450 C ASP A 57 13.879 -2.635 -0.271 1.00 1.54 C ATOM 451 O ASP A 57 15.005 -3.031 0.048 1.00 1.46 O ATOM 452 CB ASP A 57 14.222 -0.244 0.370 1.00 1.80 C ATOM 453 CG ASP A 57 13.515 1.095 0.444 1.00 2.22 C ATOM 454 OD1 ASP A 57 13.171 1.650 -0.623 1.00 2.82 O ATOM 455 OD2 ASP A 57 13.318 1.610 1.564 1.00 2.62 O ATOM 0 H ASP A 57 13.552 -1.476 2.486 1.00 1.01 H new ATOM 0 HA ASP A 57 12.349 -1.151 -0.128 1.00 1.41 H new ATOM 0 HB2 ASP A 57 14.924 -0.325 1.200 1.00 1.80 H new ATOM 0 HB3 ASP A 57 14.808 -0.290 -0.548 1.00 1.80 H new ATOM 460 N GLY A 58 13.140 -3.206 -1.210 1.00 2.05 N ATOM 461 CA GLY A 58 13.604 -4.375 -1.932 1.00 2.42 C ATOM 462 C GLY A 58 13.776 -5.577 -1.026 1.00 2.82 C ATOM 463 O GLY A 58 13.108 -5.635 0.029 1.00 3.09 O ATOM 0 H GLY A 58 12.216 -2.876 -1.488 1.00 2.05 H new ATOM 0 HA2 GLY A 58 12.894 -4.617 -2.723 1.00 2.42 H new ATOM 0 HA3 GLY A 58 14.554 -4.148 -2.415 1.00 2.42 H new TER 467 GLY A 58 HETATM 468 ZN ZN A 201 2.762 3.955 -1.386 1.00 1.08 ZN