USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 309 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 24 GLN : amide:sc= -0.0459 X(o=-0.089,f=0) USER MOD Set 1.2: A 26 ASN : amide:sc= -0.0436 X(o=-0.089,f=0) USER MOD Single : A 1 GLY N :NH3+ 168:sc= -0.0227 (180deg=-0.19) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0.00256 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.798 K(o=-0.8,f=-4.4!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -49:sc= 1.13 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc=-0.00797 K(o=-0.008,f=-1.2) USER MOD Single : A 34 THR OG1 : rot -36:sc= 0.97 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.392 18.054 15.131 1.00 0.00 N ATOM 2 CA GLY A 1 0.720 16.807 14.817 1.00 0.00 C ATOM 3 C GLY A 1 1.436 16.018 13.739 1.00 0.00 C ATOM 4 O GLY A 1 0.815 15.240 13.014 1.00 0.00 O ATOM 0 H1 GLY A 1 0.769 18.647 15.716 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.269 17.854 15.653 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.621 18.557 14.250 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.647 16.200 15.719 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.299 17.019 14.492 1.00 0.00 H new ATOM 8 N SER A 2 2.745 16.219 13.631 1.00 0.00 N ATOM 9 CA SER A 2 3.546 15.524 12.630 1.00 0.00 C ATOM 10 C SER A 2 5.009 15.456 13.056 1.00 0.00 C ATOM 11 O SER A 2 5.729 16.453 13.006 1.00 0.00 O ATOM 12 CB SER A 2 3.429 16.226 11.276 1.00 0.00 C ATOM 13 OG SER A 2 2.956 15.337 10.279 1.00 0.00 O ATOM 0 H SER A 2 3.274 16.858 14.225 1.00 0.00 H new ATOM 0 HA SER A 2 3.165 14.507 12.538 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.752 17.076 11.361 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.401 16.622 10.983 1.00 0.00 H new ATOM 0 HG SER A 2 2.889 15.811 9.424 1.00 0.00 H new ATOM 19 N SER A 3 5.443 14.271 13.475 1.00 0.00 N ATOM 20 CA SER A 3 6.819 14.072 13.913 1.00 0.00 C ATOM 21 C SER A 3 7.700 13.623 12.751 1.00 0.00 C ATOM 22 O SER A 3 8.691 14.274 12.421 1.00 0.00 O ATOM 23 CB SER A 3 6.873 13.037 15.039 1.00 0.00 C ATOM 24 OG SER A 3 5.605 12.883 15.651 1.00 0.00 O ATOM 0 H SER A 3 4.861 13.435 13.520 1.00 0.00 H new ATOM 0 HA SER A 3 7.197 15.024 14.285 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.207 12.079 14.641 1.00 0.00 H new ATOM 0 HB3 SER A 3 7.606 13.345 15.785 1.00 0.00 H new ATOM 0 HG SER A 3 5.666 12.215 16.366 1.00 0.00 H new ATOM 30 N GLY A 4 7.330 12.505 12.134 1.00 0.00 N ATOM 31 CA GLY A 4 8.097 11.987 11.016 1.00 0.00 C ATOM 32 C GLY A 4 8.024 10.476 10.914 1.00 0.00 C ATOM 33 O GLY A 4 7.336 9.826 11.701 1.00 0.00 O ATOM 0 H GLY A 4 6.513 11.949 12.388 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.728 12.429 10.090 1.00 0.00 H new ATOM 0 HA3 GLY A 4 9.138 12.291 11.122 1.00 0.00 H new ATOM 37 N SER A 5 8.734 9.916 9.939 1.00 0.00 N ATOM 38 CA SER A 5 8.742 8.472 9.733 1.00 0.00 C ATOM 39 C SER A 5 10.136 7.898 9.971 1.00 0.00 C ATOM 40 O SER A 5 11.035 8.596 10.438 1.00 0.00 O ATOM 41 CB SER A 5 8.275 8.135 8.316 1.00 0.00 C ATOM 42 OG SER A 5 7.418 9.144 7.809 1.00 0.00 O ATOM 0 H SER A 5 9.310 10.440 9.280 1.00 0.00 H new ATOM 0 HA SER A 5 8.055 8.023 10.450 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.139 8.025 7.661 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.753 7.178 8.319 1.00 0.00 H new ATOM 0 HG SER A 5 7.134 8.907 6.901 1.00 0.00 H new ATOM 48 N SER A 6 10.306 6.620 9.646 1.00 0.00 N ATOM 49 CA SER A 6 11.588 5.949 9.827 1.00 0.00 C ATOM 50 C SER A 6 12.519 6.230 8.652 1.00 0.00 C ATOM 51 O SER A 6 13.739 6.261 8.805 1.00 0.00 O ATOM 52 CB SER A 6 11.381 4.441 9.980 1.00 0.00 C ATOM 53 OG SER A 6 12.105 3.937 11.089 1.00 0.00 O ATOM 0 H SER A 6 9.572 6.029 9.256 1.00 0.00 H new ATOM 0 HA SER A 6 12.049 6.339 10.734 1.00 0.00 H new ATOM 0 HB2 SER A 6 10.320 4.227 10.107 1.00 0.00 H new ATOM 0 HB3 SER A 6 11.702 3.933 9.071 1.00 0.00 H new ATOM 0 HG SER A 6 11.955 2.972 11.166 1.00 0.00 H new ATOM 59 N GLY A 7 11.932 6.434 7.476 1.00 0.00 N ATOM 60 CA GLY A 7 12.723 6.710 6.290 1.00 0.00 C ATOM 61 C GLY A 7 12.171 7.867 5.481 1.00 0.00 C ATOM 62 O GLY A 7 11.138 7.737 4.826 1.00 0.00 O ATOM 0 H GLY A 7 10.924 6.413 7.323 1.00 0.00 H new ATOM 0 HA2 GLY A 7 13.748 6.933 6.585 1.00 0.00 H new ATOM 0 HA3 GLY A 7 12.758 5.818 5.665 1.00 0.00 H new ATOM 66 N ALA A 8 12.861 9.002 5.529 1.00 0.00 N ATOM 67 CA ALA A 8 12.434 10.186 4.795 1.00 0.00 C ATOM 68 C ALA A 8 13.170 10.302 3.464 1.00 0.00 C ATOM 69 O ALA A 8 14.077 9.522 3.175 1.00 0.00 O ATOM 70 CB ALA A 8 12.657 11.436 5.634 1.00 0.00 C ATOM 0 H ALA A 8 13.718 9.126 6.068 1.00 0.00 H new ATOM 0 HA ALA A 8 11.369 10.088 4.584 1.00 0.00 H new ATOM 0 HB1 ALA A 8 12.334 12.313 5.073 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.081 11.362 6.557 1.00 0.00 H new ATOM 0 HB3 ALA A 8 13.716 11.529 5.874 1.00 0.00 H new ATOM 76 N GLY A 9 12.773 11.281 2.656 1.00 0.00 N ATOM 77 CA GLY A 9 13.405 11.479 1.365 1.00 0.00 C ATOM 78 C GLY A 9 12.397 11.669 0.249 1.00 0.00 C ATOM 79 O GLY A 9 11.230 11.967 0.502 1.00 0.00 O ATOM 0 H GLY A 9 12.025 11.940 2.873 1.00 0.00 H new ATOM 0 HA2 GLY A 9 14.058 12.351 1.413 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.037 10.620 1.138 1.00 0.00 H new ATOM 83 N GLU A 10 12.848 11.497 -0.990 1.00 0.00 N ATOM 84 CA GLU A 10 11.977 11.653 -2.148 1.00 0.00 C ATOM 85 C GLU A 10 12.473 10.811 -3.320 1.00 0.00 C ATOM 86 O GLU A 10 13.660 10.820 -3.645 1.00 0.00 O ATOM 87 CB GLU A 10 11.898 13.125 -2.560 1.00 0.00 C ATOM 88 CG GLU A 10 10.687 13.850 -1.998 1.00 0.00 C ATOM 89 CD GLU A 10 9.554 13.957 -3.000 1.00 0.00 C ATOM 90 OE1 GLU A 10 9.842 14.136 -4.202 1.00 0.00 O ATOM 91 OE2 GLU A 10 8.381 13.863 -2.583 1.00 0.00 O ATOM 0 H GLU A 10 13.811 11.250 -1.217 1.00 0.00 H new ATOM 0 HA GLU A 10 10.981 11.307 -1.871 1.00 0.00 H new ATOM 0 HB2 GLU A 10 12.802 13.635 -2.229 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.876 13.188 -3.648 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.334 13.325 -1.110 1.00 0.00 H new ATOM 0 HG3 GLU A 10 10.982 14.850 -1.681 1.00 0.00 H new ATOM 98 N ASN A 11 11.556 10.085 -3.950 1.00 0.00 N ATOM 99 CA ASN A 11 11.900 9.236 -5.085 1.00 0.00 C ATOM 100 C ASN A 11 10.766 9.206 -6.105 1.00 0.00 C ATOM 101 O ASN A 11 9.616 9.525 -5.801 1.00 0.00 O ATOM 102 CB ASN A 11 12.212 7.816 -4.610 1.00 0.00 C ATOM 103 CG ASN A 11 13.703 7.561 -4.490 1.00 0.00 C ATOM 104 OD1 ASN A 11 14.455 7.747 -5.447 1.00 0.00 O ATOM 105 ND2 ASN A 11 14.136 7.133 -3.310 1.00 0.00 N ATOM 0 H ASN A 11 10.569 10.067 -3.694 1.00 0.00 H new ATOM 0 HA ASN A 11 12.785 9.654 -5.565 1.00 0.00 H new ATOM 0 HB2 ASN A 11 11.738 7.647 -3.643 1.00 0.00 H new ATOM 0 HB3 ASN A 11 11.778 7.099 -5.307 1.00 0.00 H new ATOM 0 HD21 ASN A 11 15.128 6.944 -3.169 1.00 0.00 H new ATOM 0 HD22 ASN A 11 13.476 6.993 -2.545 1.00 0.00 H new ATOM 112 N PRO A 12 11.094 8.812 -7.344 1.00 0.00 N ATOM 113 CA PRO A 12 10.117 8.728 -8.434 1.00 0.00 C ATOM 114 C PRO A 12 9.119 7.593 -8.232 1.00 0.00 C ATOM 115 O PRO A 12 7.937 7.729 -8.549 1.00 0.00 O ATOM 116 CB PRO A 12 10.984 8.466 -9.668 1.00 0.00 C ATOM 117 CG PRO A 12 12.214 7.815 -9.136 1.00 0.00 C ATOM 118 CD PRO A 12 12.445 8.416 -7.777 1.00 0.00 C ATOM 0 HA PRO A 12 9.509 9.630 -8.507 1.00 0.00 H new ATOM 0 HB2 PRO A 12 10.472 7.821 -10.382 1.00 0.00 H new ATOM 0 HB3 PRO A 12 11.221 9.393 -10.189 1.00 0.00 H new ATOM 0 HG2 PRO A 12 12.086 6.735 -9.068 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.066 7.995 -9.792 1.00 0.00 H new ATOM 0 HD2 PRO A 12 12.892 7.697 -7.091 1.00 0.00 H new ATOM 0 HD3 PRO A 12 13.118 9.272 -7.825 1.00 0.00 H new ATOM 126 N PHE A 13 9.602 6.474 -7.703 1.00 0.00 N ATOM 127 CA PHE A 13 8.752 5.315 -7.459 1.00 0.00 C ATOM 128 C PHE A 13 7.760 5.594 -6.334 1.00 0.00 C ATOM 129 O PHE A 13 8.074 5.419 -5.156 1.00 0.00 O ATOM 130 CB PHE A 13 9.606 4.094 -7.110 1.00 0.00 C ATOM 131 CG PHE A 13 10.627 3.757 -8.159 1.00 0.00 C ATOM 132 CD1 PHE A 13 10.284 2.984 -9.256 1.00 0.00 C ATOM 133 CD2 PHE A 13 11.930 4.215 -8.047 1.00 0.00 C ATOM 134 CE1 PHE A 13 11.223 2.672 -10.221 1.00 0.00 C ATOM 135 CE2 PHE A 13 12.873 3.907 -9.010 1.00 0.00 C ATOM 136 CZ PHE A 13 12.518 3.135 -10.099 1.00 0.00 C ATOM 0 H PHE A 13 10.578 6.345 -7.435 1.00 0.00 H new ATOM 0 HA PHE A 13 8.191 5.109 -8.371 1.00 0.00 H new ATOM 0 HB2 PHE A 13 10.115 4.275 -6.164 1.00 0.00 H new ATOM 0 HB3 PHE A 13 8.953 3.234 -6.961 1.00 0.00 H new ATOM 0 HD1 PHE A 13 9.272 2.621 -9.358 1.00 0.00 H new ATOM 0 HD2 PHE A 13 12.212 4.820 -7.198 1.00 0.00 H new ATOM 0 HE1 PHE A 13 10.944 2.066 -11.070 1.00 0.00 H new ATOM 0 HE2 PHE A 13 13.886 4.269 -8.911 1.00 0.00 H new ATOM 0 HZ PHE A 13 13.252 2.894 -10.854 1.00 0.00 H new ATOM 146 N LYS A 14 6.561 6.031 -6.705 1.00 0.00 N ATOM 147 CA LYS A 14 5.522 6.335 -5.729 1.00 0.00 C ATOM 148 C LYS A 14 4.339 5.384 -5.880 1.00 0.00 C ATOM 149 O LYS A 14 4.019 4.945 -6.985 1.00 0.00 O ATOM 150 CB LYS A 14 5.050 7.782 -5.890 1.00 0.00 C ATOM 151 CG LYS A 14 4.862 8.511 -4.571 1.00 0.00 C ATOM 152 CD LYS A 14 3.391 8.665 -4.223 1.00 0.00 C ATOM 153 CE LYS A 14 2.921 10.099 -4.413 1.00 0.00 C ATOM 154 NZ LYS A 14 2.935 10.502 -5.847 1.00 0.00 N ATOM 0 H LYS A 14 6.285 6.182 -7.675 1.00 0.00 H new ATOM 0 HA LYS A 14 5.945 6.206 -4.733 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.774 8.326 -6.496 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.107 7.789 -6.437 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.369 7.964 -3.776 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.328 9.495 -4.628 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.796 8.000 -4.849 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.227 8.361 -3.189 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.912 10.206 -4.016 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.562 10.770 -3.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.608 11.485 -5.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.903 10.424 -6.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.304 9.878 -6.389 1.00 0.00 H new ATOM 168 N CYS A 15 3.691 5.071 -4.763 1.00 0.00 N ATOM 169 CA CYS A 15 2.543 4.173 -4.770 1.00 0.00 C ATOM 170 C CYS A 15 1.278 4.911 -5.199 1.00 0.00 C ATOM 171 O CYS A 15 1.094 6.085 -4.879 1.00 0.00 O ATOM 172 CB CYS A 15 2.342 3.556 -3.385 1.00 0.00 C ATOM 173 SG CYS A 15 0.946 2.390 -3.285 1.00 0.00 S ATOM 0 H CYS A 15 3.942 5.427 -3.841 1.00 0.00 H new ATOM 0 HA CYS A 15 2.740 3.378 -5.489 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.256 3.038 -3.094 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.185 4.356 -2.662 1.00 0.00 H new ATOM 178 N SER A 16 0.409 4.213 -5.924 1.00 0.00 N ATOM 179 CA SER A 16 -0.837 4.803 -6.399 1.00 0.00 C ATOM 180 C SER A 16 -1.885 4.826 -5.290 1.00 0.00 C ATOM 181 O SER A 16 -2.504 5.857 -5.027 1.00 0.00 O ATOM 182 CB SER A 16 -1.369 4.022 -7.602 1.00 0.00 C ATOM 183 OG SER A 16 -1.972 4.889 -8.547 1.00 0.00 O ATOM 0 H SER A 16 0.545 3.239 -6.195 1.00 0.00 H new ATOM 0 HA SER A 16 -0.632 5.830 -6.702 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.553 3.475 -8.074 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.096 3.282 -7.267 1.00 0.00 H new ATOM 0 HG SER A 16 -2.302 4.366 -9.307 1.00 0.00 H new ATOM 189 N LYS A 17 -2.078 3.682 -4.643 1.00 0.00 N ATOM 190 CA LYS A 17 -3.048 3.568 -3.561 1.00 0.00 C ATOM 191 C LYS A 17 -2.783 4.612 -2.481 1.00 0.00 C ATOM 192 O LYS A 17 -3.569 5.541 -2.295 1.00 0.00 O ATOM 193 CB LYS A 17 -3.003 2.165 -2.952 1.00 0.00 C ATOM 194 CG LYS A 17 -3.299 1.059 -3.950 1.00 0.00 C ATOM 195 CD LYS A 17 -4.627 0.383 -3.656 1.00 0.00 C ATOM 196 CE LYS A 17 -4.964 -0.665 -4.706 1.00 0.00 C ATOM 197 NZ LYS A 17 -6.189 -1.433 -4.350 1.00 0.00 N ATOM 0 H LYS A 17 -1.575 2.819 -4.850 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.040 3.744 -3.976 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.017 1.998 -2.519 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.723 2.109 -2.136 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.316 1.473 -4.958 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.499 0.319 -3.922 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.588 -0.085 -2.672 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.418 1.132 -3.621 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.108 -0.179 -5.671 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.124 -1.351 -4.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.385 -2.137 -5.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.043 -1.918 -3.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.996 -0.782 -4.269 1.00 0.00 H new ATOM 211 N CYS A 18 -1.671 4.453 -1.771 1.00 0.00 N ATOM 212 CA CYS A 18 -1.301 5.381 -0.710 1.00 0.00 C ATOM 213 C CYS A 18 -0.173 6.304 -1.163 1.00 0.00 C ATOM 214 O CYS A 18 0.187 6.330 -2.340 1.00 0.00 O ATOM 215 CB CYS A 18 -0.874 4.613 0.542 1.00 0.00 C ATOM 216 SG CYS A 18 0.645 3.631 0.331 1.00 0.00 S ATOM 0 H CYS A 18 -1.010 3.689 -1.912 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.173 5.991 -0.475 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.725 5.322 1.357 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.685 3.949 0.842 1.00 0.00 H new ATOM 221 N ASP A 19 0.381 7.058 -0.220 1.00 0.00 N ATOM 222 CA ASP A 19 1.469 7.982 -0.521 1.00 0.00 C ATOM 223 C ASP A 19 2.811 7.398 -0.091 1.00 0.00 C ATOM 224 O ASP A 19 3.548 8.012 0.681 1.00 0.00 O ATOM 225 CB ASP A 19 1.236 9.323 0.175 1.00 0.00 C ATOM 226 CG ASP A 19 2.127 10.421 -0.370 1.00 0.00 C ATOM 227 OD1 ASP A 19 1.954 10.796 -1.548 1.00 0.00 O ATOM 228 OD2 ASP A 19 2.999 10.906 0.382 1.00 0.00 O ATOM 0 H ASP A 19 0.095 7.048 0.759 1.00 0.00 H new ATOM 0 HA ASP A 19 1.490 8.141 -1.599 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.192 9.614 0.057 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.416 9.210 1.244 1.00 0.00 H new ATOM 233 N ARG A 20 3.123 6.209 -0.596 1.00 0.00 N ATOM 234 CA ARG A 20 4.375 5.541 -0.262 1.00 0.00 C ATOM 235 C ARG A 20 5.400 5.718 -1.379 1.00 0.00 C ATOM 236 O ARG A 20 5.041 5.944 -2.535 1.00 0.00 O ATOM 237 CB ARG A 20 4.133 4.052 -0.009 1.00 0.00 C ATOM 238 CG ARG A 20 3.856 3.719 1.448 1.00 0.00 C ATOM 239 CD ARG A 20 5.109 3.224 2.153 1.00 0.00 C ATOM 240 NE ARG A 20 4.801 2.574 3.424 1.00 0.00 N ATOM 241 CZ ARG A 20 5.704 2.346 4.371 1.00 0.00 C ATOM 242 NH1 ARG A 20 6.965 2.713 4.192 1.00 0.00 N ATOM 243 NH2 ARG A 20 5.346 1.749 5.501 1.00 0.00 N ATOM 0 H ARG A 20 2.526 5.688 -1.238 1.00 0.00 H new ATOM 0 HA ARG A 20 4.769 5.997 0.646 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.290 3.722 -0.615 1.00 0.00 H new ATOM 0 HB3 ARG A 20 5.005 3.489 -0.342 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.475 4.603 1.959 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.079 2.957 1.507 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.636 2.523 1.506 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.782 4.063 2.329 1.00 0.00 H new ATOM 0 HE ARG A 20 3.840 2.279 3.594 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.244 3.172 3.325 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.656 2.536 4.921 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.377 1.465 5.643 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.040 1.574 6.228 1.00 0.00 H new ATOM 257 N VAL A 21 6.677 5.613 -1.026 1.00 0.00 N ATOM 258 CA VAL A 21 7.754 5.761 -1.998 1.00 0.00 C ATOM 259 C VAL A 21 8.824 4.694 -1.798 1.00 0.00 C ATOM 260 O VAL A 21 8.996 4.170 -0.697 1.00 0.00 O ATOM 261 CB VAL A 21 8.407 7.152 -1.905 1.00 0.00 C ATOM 262 CG1 VAL A 21 9.223 7.444 -3.155 1.00 0.00 C ATOM 263 CG2 VAL A 21 7.350 8.224 -1.687 1.00 0.00 C ATOM 0 H VAL A 21 6.991 5.426 -0.074 1.00 0.00 H new ATOM 0 HA VAL A 21 7.308 5.644 -2.986 1.00 0.00 H new ATOM 0 HB VAL A 21 9.082 7.160 -1.049 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.677 8.431 -3.071 1.00 0.00 H new ATOM 0 HG12 VAL A 21 10.006 6.693 -3.262 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.572 7.417 -4.029 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.830 9.201 -1.624 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.648 8.218 -2.521 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.813 8.023 -0.760 1.00 0.00 H new ATOM 273 N PHE A 22 9.543 4.377 -2.870 1.00 0.00 N ATOM 274 CA PHE A 22 10.598 3.371 -2.813 1.00 0.00 C ATOM 275 C PHE A 22 11.774 3.767 -3.701 1.00 0.00 C ATOM 276 O PHE A 22 11.668 4.675 -4.526 1.00 0.00 O ATOM 277 CB PHE A 22 10.055 2.007 -3.243 1.00 0.00 C ATOM 278 CG PHE A 22 8.899 1.532 -2.410 1.00 0.00 C ATOM 279 CD1 PHE A 22 7.602 1.907 -2.723 1.00 0.00 C ATOM 280 CD2 PHE A 22 9.109 0.710 -1.315 1.00 0.00 C ATOM 281 CE1 PHE A 22 6.537 1.472 -1.958 1.00 0.00 C ATOM 282 CE2 PHE A 22 8.048 0.272 -0.546 1.00 0.00 C ATOM 283 CZ PHE A 22 6.760 0.652 -0.868 1.00 0.00 C ATOM 0 H PHE A 22 9.415 4.802 -3.788 1.00 0.00 H new ATOM 0 HA PHE A 22 10.949 3.305 -1.783 1.00 0.00 H new ATOM 0 HB2 PHE A 22 9.743 2.062 -4.286 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.858 1.272 -3.189 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.422 2.546 -3.574 1.00 0.00 H new ATOM 0 HD2 PHE A 22 10.114 0.408 -1.059 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.531 1.772 -2.211 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.226 -0.367 0.306 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.929 0.309 -0.269 1.00 0.00 H new ATOM 293 N THR A 23 12.898 3.078 -3.526 1.00 0.00 N ATOM 294 CA THR A 23 14.095 3.357 -4.309 1.00 0.00 C ATOM 295 C THR A 23 14.239 2.372 -5.463 1.00 0.00 C ATOM 296 O THR A 23 15.337 2.163 -5.979 1.00 0.00 O ATOM 297 CB THR A 23 15.363 3.296 -3.436 1.00 0.00 C ATOM 298 OG1 THR A 23 16.508 3.672 -4.210 1.00 0.00 O ATOM 299 CG2 THR A 23 15.564 1.899 -2.870 1.00 0.00 C ATOM 0 H THR A 23 13.004 2.323 -2.849 1.00 0.00 H new ATOM 0 HA THR A 23 13.985 4.365 -4.708 1.00 0.00 H new ATOM 0 HB THR A 23 15.240 3.992 -2.606 1.00 0.00 H new ATOM 0 HG1 THR A 23 16.508 3.177 -5.056 1.00 0.00 H new ATOM 0 HG21 THR A 23 16.465 1.881 -2.257 1.00 0.00 H new ATOM 0 HG22 THR A 23 14.704 1.627 -2.258 1.00 0.00 H new ATOM 0 HG23 THR A 23 15.667 1.186 -3.688 1.00 0.00 H new ATOM 307 N GLN A 24 13.124 1.769 -5.864 1.00 0.00 N ATOM 308 CA GLN A 24 13.127 0.806 -6.958 1.00 0.00 C ATOM 309 C GLN A 24 11.704 0.443 -7.368 1.00 0.00 C ATOM 310 O GLN A 24 10.745 0.760 -6.664 1.00 0.00 O ATOM 311 CB GLN A 24 13.892 -0.456 -6.553 1.00 0.00 C ATOM 312 CG GLN A 24 15.310 -0.509 -7.098 1.00 0.00 C ATOM 313 CD GLN A 24 15.662 -1.866 -7.676 1.00 0.00 C ATOM 314 OE1 GLN A 24 16.405 -2.638 -7.070 1.00 0.00 O ATOM 315 NE2 GLN A 24 15.128 -2.164 -8.855 1.00 0.00 N ATOM 0 H GLN A 24 12.207 1.931 -5.447 1.00 0.00 H new ATOM 0 HA GLN A 24 13.625 1.266 -7.812 1.00 0.00 H new ATOM 0 HB2 GLN A 24 13.927 -0.516 -5.465 1.00 0.00 H new ATOM 0 HB3 GLN A 24 13.344 -1.331 -6.903 1.00 0.00 H new ATOM 0 HG2 GLN A 24 15.427 0.252 -7.869 1.00 0.00 H new ATOM 0 HG3 GLN A 24 16.011 -0.265 -6.300 1.00 0.00 H new ATOM 0 HE21 GLN A 24 14.517 -1.494 -9.322 1.00 0.00 H new ATOM 0 HE22 GLN A 24 15.329 -3.063 -9.293 1.00 0.00 H new ATOM 324 N ARG A 25 11.574 -0.224 -8.510 1.00 0.00 N ATOM 325 CA ARG A 25 10.268 -0.629 -9.014 1.00 0.00 C ATOM 326 C ARG A 25 9.832 -1.953 -8.393 1.00 0.00 C ATOM 327 O ARG A 25 8.640 -2.209 -8.227 1.00 0.00 O ATOM 328 CB ARG A 25 10.302 -0.756 -10.538 1.00 0.00 C ATOM 329 CG ARG A 25 8.924 -0.770 -11.180 1.00 0.00 C ATOM 330 CD ARG A 25 8.361 0.636 -11.319 1.00 0.00 C ATOM 331 NE ARG A 25 8.156 1.007 -12.717 1.00 0.00 N ATOM 332 CZ ARG A 25 7.169 0.530 -13.467 1.00 0.00 C ATOM 333 NH1 ARG A 25 6.302 -0.334 -12.956 1.00 0.00 N ATOM 334 NH2 ARG A 25 7.049 0.916 -14.731 1.00 0.00 N ATOM 0 H ARG A 25 12.358 -0.495 -9.104 1.00 0.00 H new ATOM 0 HA ARG A 25 9.546 0.139 -8.736 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.877 0.073 -10.950 1.00 0.00 H new ATOM 0 HB3 ARG A 25 10.827 -1.673 -10.806 1.00 0.00 H new ATOM 0 HG2 ARG A 25 8.984 -1.238 -12.163 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.247 -1.377 -10.578 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.414 0.702 -10.784 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.042 1.347 -10.851 1.00 0.00 H new ATOM 0 HE ARG A 25 8.807 1.669 -13.140 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.392 -0.633 -11.985 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.545 -0.699 -13.534 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.715 1.579 -15.127 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.291 0.549 -15.306 1.00 0.00 H new ATOM 348 N ASN A 26 10.806 -2.791 -8.053 1.00 0.00 N ATOM 349 CA ASN A 26 10.523 -4.089 -7.452 1.00 0.00 C ATOM 350 C ASN A 26 9.911 -3.923 -6.064 1.00 0.00 C ATOM 351 O ASN A 26 8.908 -4.558 -5.737 1.00 0.00 O ATOM 352 CB ASN A 26 11.803 -4.922 -7.360 1.00 0.00 C ATOM 353 CG ASN A 26 12.184 -5.544 -8.690 1.00 0.00 C ATOM 354 OD1 ASN A 26 11.603 -6.546 -9.108 1.00 0.00 O ATOM 355 ND2 ASN A 26 13.166 -4.953 -9.361 1.00 0.00 N ATOM 0 H ASN A 26 11.798 -2.594 -8.184 1.00 0.00 H new ATOM 0 HA ASN A 26 9.805 -4.607 -8.088 1.00 0.00 H new ATOM 0 HB2 ASN A 26 12.620 -4.291 -7.010 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.668 -5.710 -6.619 1.00 0.00 H new ATOM 0 HD21 ASN A 26 13.467 -5.328 -10.261 1.00 0.00 H new ATOM 0 HD22 ASN A 26 13.620 -4.124 -8.977 1.00 0.00 H new ATOM 362 N TYR A 27 10.521 -3.067 -5.253 1.00 0.00 N ATOM 363 CA TYR A 27 10.037 -2.818 -3.900 1.00 0.00 C ATOM 364 C TYR A 27 8.657 -2.169 -3.925 1.00 0.00 C ATOM 365 O TYR A 27 7.877 -2.303 -2.981 1.00 0.00 O ATOM 366 CB TYR A 27 11.019 -1.925 -3.140 1.00 0.00 C ATOM 367 CG TYR A 27 12.383 -2.550 -2.949 1.00 0.00 C ATOM 368 CD1 TYR A 27 12.512 -3.862 -2.511 1.00 0.00 C ATOM 369 CD2 TYR A 27 13.542 -1.829 -3.207 1.00 0.00 C ATOM 370 CE1 TYR A 27 13.755 -4.437 -2.333 1.00 0.00 C ATOM 371 CE2 TYR A 27 14.790 -2.396 -3.034 1.00 0.00 C ATOM 372 CZ TYR A 27 14.891 -3.700 -2.596 1.00 0.00 C ATOM 373 OH TYR A 27 16.132 -4.269 -2.422 1.00 0.00 O ATOM 0 H TYR A 27 11.352 -2.533 -5.508 1.00 0.00 H new ATOM 0 HA TYR A 27 9.958 -3.777 -3.388 1.00 0.00 H new ATOM 0 HB2 TYR A 27 11.132 -0.984 -3.678 1.00 0.00 H new ATOM 0 HB3 TYR A 27 10.598 -1.686 -2.163 1.00 0.00 H new ATOM 0 HD1 TYR A 27 11.625 -4.443 -2.306 1.00 0.00 H new ATOM 0 HD2 TYR A 27 13.466 -0.807 -3.549 1.00 0.00 H new ATOM 0 HE1 TYR A 27 13.837 -5.458 -1.990 1.00 0.00 H new ATOM 0 HE2 TYR A 27 15.681 -1.822 -3.240 1.00 0.00 H new ATOM 0 HH TYR A 27 16.826 -3.617 -2.652 1.00 0.00 H new ATOM 383 N LEU A 28 8.361 -1.466 -5.013 1.00 0.00 N ATOM 384 CA LEU A 28 7.074 -0.796 -5.164 1.00 0.00 C ATOM 385 C LEU A 28 5.982 -1.791 -5.543 1.00 0.00 C ATOM 386 O LEU A 28 4.892 -1.779 -4.973 1.00 0.00 O ATOM 387 CB LEU A 28 7.170 0.302 -6.225 1.00 0.00 C ATOM 388 CG LEU A 28 5.848 0.935 -6.658 1.00 0.00 C ATOM 389 CD1 LEU A 28 5.060 1.407 -5.445 1.00 0.00 C ATOM 390 CD2 LEU A 28 6.097 2.090 -7.616 1.00 0.00 C ATOM 0 H LEU A 28 8.995 -1.345 -5.803 1.00 0.00 H new ATOM 0 HA LEU A 28 6.812 -0.346 -4.206 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.820 1.090 -5.845 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.656 -0.115 -7.107 1.00 0.00 H new ATOM 0 HG LEU A 28 5.259 0.179 -7.178 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.122 1.855 -5.772 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.849 0.558 -4.795 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.644 2.147 -4.897 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.144 2.528 -7.913 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.706 2.847 -7.122 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.619 1.724 -8.500 1.00 0.00 H new ATOM 402 N VAL A 29 6.285 -2.653 -6.509 1.00 0.00 N ATOM 403 CA VAL A 29 5.330 -3.658 -6.962 1.00 0.00 C ATOM 404 C VAL A 29 4.860 -4.531 -5.805 1.00 0.00 C ATOM 405 O VAL A 29 3.660 -4.674 -5.570 1.00 0.00 O ATOM 406 CB VAL A 29 5.939 -4.558 -8.055 1.00 0.00 C ATOM 407 CG1 VAL A 29 4.943 -5.623 -8.486 1.00 0.00 C ATOM 408 CG2 VAL A 29 6.387 -3.722 -9.244 1.00 0.00 C ATOM 0 H VAL A 29 7.183 -2.676 -6.992 1.00 0.00 H new ATOM 0 HA VAL A 29 4.478 -3.120 -7.377 1.00 0.00 H new ATOM 0 HB VAL A 29 6.814 -5.060 -7.643 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.391 -6.249 -9.258 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.676 -6.240 -7.628 1.00 0.00 H new ATOM 0 HG13 VAL A 29 4.047 -5.145 -8.881 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.815 -4.373 -10.006 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.530 -3.191 -9.659 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.138 -3.001 -8.920 1.00 0.00 H new ATOM 418 N GLN A 30 5.813 -5.113 -5.084 1.00 0.00 N ATOM 419 CA GLN A 30 5.495 -5.973 -3.950 1.00 0.00 C ATOM 420 C GLN A 30 4.574 -5.258 -2.966 1.00 0.00 C ATOM 421 O GLN A 30 3.788 -5.893 -2.262 1.00 0.00 O ATOM 422 CB GLN A 30 6.777 -6.411 -3.240 1.00 0.00 C ATOM 423 CG GLN A 30 7.641 -7.349 -4.068 1.00 0.00 C ATOM 424 CD GLN A 30 7.510 -8.796 -3.636 1.00 0.00 C ATOM 425 OE1 GLN A 30 6.439 -9.237 -3.218 1.00 0.00 O ATOM 426 NE2 GLN A 30 8.602 -9.545 -3.734 1.00 0.00 N ATOM 0 H GLN A 30 6.811 -5.005 -5.265 1.00 0.00 H new ATOM 0 HA GLN A 30 4.978 -6.855 -4.329 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.360 -5.527 -2.982 1.00 0.00 H new ATOM 0 HB3 GLN A 30 6.514 -6.904 -2.304 1.00 0.00 H new ATOM 0 HG2 GLN A 30 7.363 -7.261 -5.118 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.684 -7.043 -3.987 1.00 0.00 H new ATOM 0 HE21 GLN A 30 9.469 -9.139 -4.086 1.00 0.00 H new ATOM 0 HE22 GLN A 30 8.574 -10.526 -3.457 1.00 0.00 H new ATOM 435 N HIS A 31 4.677 -3.933 -2.922 1.00 0.00 N ATOM 436 CA HIS A 31 3.853 -3.132 -2.024 1.00 0.00 C ATOM 437 C HIS A 31 2.493 -2.839 -2.651 1.00 0.00 C ATOM 438 O HIS A 31 1.499 -2.671 -1.946 1.00 0.00 O ATOM 439 CB HIS A 31 4.562 -1.821 -1.681 1.00 0.00 C ATOM 440 CG HIS A 31 3.701 -0.854 -0.928 1.00 0.00 C ATOM 441 ND1 HIS A 31 3.656 -0.800 0.449 1.00 0.00 N ATOM 442 CD2 HIS A 31 2.850 0.102 -1.369 1.00 0.00 C ATOM 443 CE1 HIS A 31 2.813 0.146 0.823 1.00 0.00 C ATOM 444 NE2 HIS A 31 2.310 0.709 -0.261 1.00 0.00 N ATOM 0 H HIS A 31 5.323 -3.392 -3.497 1.00 0.00 H new ATOM 0 HA HIS A 31 3.696 -3.702 -1.109 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.450 -2.042 -1.089 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.903 -1.350 -2.603 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.190 -1.397 1.080 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.636 0.343 -2.400 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.575 0.414 1.842 1.00 0.00 H new ATOM 452 N GLU A 32 2.459 -2.780 -3.979 1.00 0.00 N ATOM 453 CA GLU A 32 1.221 -2.506 -4.699 1.00 0.00 C ATOM 454 C GLU A 32 0.333 -3.746 -4.746 1.00 0.00 C ATOM 455 O GLU A 32 -0.894 -3.645 -4.746 1.00 0.00 O ATOM 456 CB GLU A 32 1.527 -2.031 -6.121 1.00 0.00 C ATOM 457 CG GLU A 32 2.297 -0.721 -6.172 1.00 0.00 C ATOM 458 CD GLU A 32 1.732 0.248 -7.193 1.00 0.00 C ATOM 459 OE1 GLU A 32 0.577 0.688 -7.018 1.00 0.00 O ATOM 460 OE2 GLU A 32 2.447 0.565 -8.167 1.00 0.00 O ATOM 0 H GLU A 32 3.274 -2.918 -4.577 1.00 0.00 H new ATOM 0 HA GLU A 32 0.688 -1.718 -4.167 1.00 0.00 H new ATOM 0 HB2 GLU A 32 2.101 -2.801 -6.637 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.590 -1.914 -6.666 1.00 0.00 H new ATOM 0 HG2 GLU A 32 2.280 -0.255 -5.187 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.341 -0.926 -6.410 1.00 0.00 H new ATOM 467 N ARG A 33 0.962 -4.916 -4.786 1.00 0.00 N ATOM 468 CA ARG A 33 0.230 -6.176 -4.835 1.00 0.00 C ATOM 469 C ARG A 33 -0.433 -6.472 -3.493 1.00 0.00 C ATOM 470 O ARG A 33 -1.489 -7.103 -3.435 1.00 0.00 O ATOM 471 CB ARG A 33 1.170 -7.322 -5.216 1.00 0.00 C ATOM 472 CG ARG A 33 2.340 -7.492 -4.262 1.00 0.00 C ATOM 473 CD ARG A 33 3.171 -8.717 -4.612 1.00 0.00 C ATOM 474 NE ARG A 33 3.706 -8.646 -5.969 1.00 0.00 N ATOM 475 CZ ARG A 33 4.205 -9.692 -6.618 1.00 0.00 C ATOM 476 NH1 ARG A 33 4.236 -10.884 -6.037 1.00 0.00 N ATOM 477 NH2 ARG A 33 4.673 -9.548 -7.851 1.00 0.00 N ATOM 0 H ARG A 33 1.977 -5.018 -4.785 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.548 -6.086 -5.593 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.601 -8.251 -5.249 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.554 -7.147 -6.221 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.969 -6.603 -4.294 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.968 -7.583 -3.241 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.993 -8.812 -3.903 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.558 -9.612 -4.511 1.00 0.00 H new ATOM 0 HE ARG A 33 3.696 -7.744 -6.445 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.876 -10.999 -5.090 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.620 -11.686 -6.538 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.650 -8.633 -8.302 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.056 -10.352 -8.348 1.00 0.00 H new ATOM 491 N THR A 34 0.195 -6.013 -2.415 1.00 0.00 N ATOM 492 CA THR A 34 -0.332 -6.230 -1.074 1.00 0.00 C ATOM 493 C THR A 34 -1.616 -5.438 -0.852 1.00 0.00 C ATOM 494 O THR A 34 -2.479 -5.839 -0.071 1.00 0.00 O ATOM 495 CB THR A 34 0.694 -5.834 0.004 1.00 0.00 C ATOM 496 OG1 THR A 34 1.005 -4.441 -0.103 1.00 0.00 O ATOM 497 CG2 THR A 34 1.967 -6.655 -0.133 1.00 0.00 C ATOM 0 H THR A 34 1.069 -5.489 -2.445 1.00 0.00 H new ATOM 0 HA THR A 34 -0.546 -7.295 -0.988 1.00 0.00 H new ATOM 0 HB THR A 34 0.255 -6.033 0.982 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.019 -4.181 -1.048 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.677 -6.358 0.639 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.731 -7.713 -0.021 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.407 -6.483 -1.116 1.00 0.00 H new ATOM 505 N HIS A 35 -1.736 -4.310 -1.546 1.00 0.00 N ATOM 506 CA HIS A 35 -2.916 -3.461 -1.426 1.00 0.00 C ATOM 507 C HIS A 35 -4.176 -4.222 -1.828 1.00 0.00 C ATOM 508 O HIS A 35 -4.484 -4.349 -3.012 1.00 0.00 O ATOM 509 CB HIS A 35 -2.762 -2.211 -2.293 1.00 0.00 C ATOM 510 CG HIS A 35 -2.164 -1.047 -1.566 1.00 0.00 C ATOM 511 ND1 HIS A 35 -2.818 -0.374 -0.556 1.00 0.00 N ATOM 512 CD2 HIS A 35 -0.963 -0.437 -1.706 1.00 0.00 C ATOM 513 CE1 HIS A 35 -2.047 0.600 -0.107 1.00 0.00 C ATOM 514 NE2 HIS A 35 -0.915 0.583 -0.788 1.00 0.00 N ATOM 0 H HIS A 35 -1.031 -3.963 -2.197 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.012 -3.160 -0.383 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.138 -2.451 -3.154 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.740 -1.924 -2.679 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.752 -0.594 -0.209 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.187 -0.703 -2.409 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.299 1.292 0.683 1.00 0.00 H new ATOM 522 N ALA A 36 -4.900 -4.726 -0.833 1.00 0.00 N ATOM 523 CA ALA A 36 -6.126 -5.473 -1.084 1.00 0.00 C ATOM 524 C ALA A 36 -7.302 -4.866 -0.326 1.00 0.00 C ATOM 525 O ALA A 36 -8.353 -4.594 -0.907 1.00 0.00 O ATOM 526 CB ALA A 36 -5.943 -6.933 -0.697 1.00 0.00 C ATOM 0 H ALA A 36 -4.658 -4.630 0.153 1.00 0.00 H new ATOM 0 HA ALA A 36 -6.346 -5.416 -2.150 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -6.866 -7.479 -0.890 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -5.135 -7.367 -1.286 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -5.696 -7.000 0.363 1.00 0.00 H new ATOM 532 N ARG A 37 -7.119 -4.658 0.974 1.00 0.00 N ATOM 533 CA ARG A 37 -8.166 -4.086 1.811 1.00 0.00 C ATOM 534 C ARG A 37 -7.706 -2.771 2.434 1.00 0.00 C ATOM 535 O ARG A 37 -6.511 -2.544 2.621 1.00 0.00 O ATOM 536 CB ARG A 37 -8.565 -5.071 2.911 1.00 0.00 C ATOM 537 CG ARG A 37 -9.271 -6.312 2.389 1.00 0.00 C ATOM 538 CD ARG A 37 -10.485 -6.661 3.237 1.00 0.00 C ATOM 539 NE ARG A 37 -11.301 -7.704 2.622 1.00 0.00 N ATOM 540 CZ ARG A 37 -10.973 -8.991 2.626 1.00 0.00 C ATOM 541 NH1 ARG A 37 -9.852 -9.392 3.210 1.00 0.00 N ATOM 542 NH2 ARG A 37 -11.768 -9.881 2.046 1.00 0.00 N ATOM 0 H ARG A 37 -6.255 -4.877 1.470 1.00 0.00 H new ATOM 0 HA ARG A 37 -9.032 -3.887 1.180 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -7.672 -5.374 3.457 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -9.217 -4.564 3.622 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -9.582 -6.148 1.357 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -8.576 -7.152 2.383 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -10.156 -6.992 4.222 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -11.091 -5.768 3.387 1.00 0.00 H new ATOM 0 HE ARG A 37 -12.170 -7.429 2.164 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -9.239 -8.711 3.658 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -9.603 -10.381 3.211 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -12.632 -9.577 1.597 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -11.515 -10.869 2.049 1.00 0.00 H new ATOM 556 N LYS A 38 -8.664 -1.906 2.753 1.00 0.00 N ATOM 557 CA LYS A 38 -8.359 -0.614 3.355 1.00 0.00 C ATOM 558 C LYS A 38 -8.697 -0.614 4.843 1.00 0.00 C ATOM 559 O LYS A 38 -9.571 0.130 5.290 1.00 0.00 O ATOM 560 CB LYS A 38 -9.133 0.498 2.645 1.00 0.00 C ATOM 561 CG LYS A 38 -8.557 0.870 1.290 1.00 0.00 C ATOM 562 CD LYS A 38 -9.195 2.136 0.741 1.00 0.00 C ATOM 563 CE LYS A 38 -10.669 1.927 0.430 1.00 0.00 C ATOM 564 NZ LYS A 38 -11.519 2.991 1.034 1.00 0.00 N ATOM 0 H LYS A 38 -9.658 -2.077 2.604 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.290 -0.432 3.243 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -10.169 0.183 2.516 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -9.146 1.383 3.281 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -7.480 1.013 1.378 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -8.713 0.050 0.590 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -9.086 2.943 1.465 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -8.672 2.446 -0.163 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -10.814 1.915 -0.650 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -10.985 0.953 0.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -12.517 2.813 0.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -11.400 2.986 2.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -11.235 3.918 0.658 1.00 0.00 H new ATOM 578 N SER A 39 -8.000 -1.451 5.604 1.00 0.00 N ATOM 579 CA SER A 39 -8.229 -1.549 7.041 1.00 0.00 C ATOM 580 C SER A 39 -7.710 -0.306 7.759 1.00 0.00 C ATOM 581 O SER A 39 -6.519 -0.193 8.046 1.00 0.00 O ATOM 582 CB SER A 39 -7.548 -2.798 7.603 1.00 0.00 C ATOM 583 OG SER A 39 -8.505 -3.732 8.072 1.00 0.00 O ATOM 0 H SER A 39 -7.272 -2.071 5.250 1.00 0.00 H new ATOM 0 HA SER A 39 -9.303 -1.623 7.209 1.00 0.00 H new ATOM 0 HB2 SER A 39 -6.933 -3.259 6.831 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.880 -2.517 8.417 1.00 0.00 H new ATOM 0 HG SER A 39 -8.045 -4.522 8.425 1.00 0.00 H new ATOM 589 N GLY A 40 -8.615 0.625 8.047 1.00 0.00 N ATOM 590 CA GLY A 40 -8.231 1.847 8.729 1.00 0.00 C ATOM 591 C GLY A 40 -7.403 2.765 7.851 1.00 0.00 C ATOM 592 O GLY A 40 -7.024 2.415 6.733 1.00 0.00 O ATOM 0 H GLY A 40 -9.607 0.554 7.820 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -9.127 2.374 9.057 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -7.663 1.596 9.625 1.00 0.00 H new ATOM 596 N PRO A 41 -7.112 3.971 8.360 1.00 0.00 N ATOM 597 CA PRO A 41 -6.322 4.968 7.630 1.00 0.00 C ATOM 598 C PRO A 41 -4.858 4.563 7.497 1.00 0.00 C ATOM 599 O PRO A 41 -4.331 3.822 8.326 1.00 0.00 O ATOM 600 CB PRO A 41 -6.453 6.225 8.494 1.00 0.00 C ATOM 601 CG PRO A 41 -6.729 5.715 9.866 1.00 0.00 C ATOM 602 CD PRO A 41 -7.531 4.456 9.686 1.00 0.00 C ATOM 0 HA PRO A 41 -6.675 5.098 6.607 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -5.540 6.819 8.469 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -7.260 6.866 8.140 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -5.801 5.513 10.401 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -7.282 6.450 10.452 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -7.315 3.727 10.467 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -8.602 4.654 9.722 1.00 0.00 H new ATOM 610 N SER A 42 -4.207 5.054 6.447 1.00 0.00 N ATOM 611 CA SER A 42 -2.804 4.739 6.204 1.00 0.00 C ATOM 612 C SER A 42 -1.936 5.987 6.342 1.00 0.00 C ATOM 613 O SER A 42 -2.443 7.089 6.546 1.00 0.00 O ATOM 614 CB SER A 42 -2.629 4.135 4.809 1.00 0.00 C ATOM 615 OG SER A 42 -3.764 3.370 4.440 1.00 0.00 O ATOM 0 H SER A 42 -4.628 5.671 5.752 1.00 0.00 H new ATOM 0 HA SER A 42 -2.486 4.011 6.950 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.471 4.931 4.082 1.00 0.00 H new ATOM 0 HB3 SER A 42 -1.740 3.505 4.791 1.00 0.00 H new ATOM 0 HG SER A 42 -3.629 2.996 3.544 1.00 0.00 H new ATOM 621 N SER A 43 -0.624 5.803 6.228 1.00 0.00 N ATOM 622 CA SER A 43 0.316 6.911 6.344 1.00 0.00 C ATOM 623 C SER A 43 0.139 7.896 5.193 1.00 0.00 C ATOM 624 O SER A 43 0.163 7.513 4.024 1.00 0.00 O ATOM 625 CB SER A 43 1.754 6.388 6.367 1.00 0.00 C ATOM 626 OG SER A 43 1.900 5.340 7.310 1.00 0.00 O ATOM 0 H SER A 43 -0.189 4.897 6.055 1.00 0.00 H new ATOM 0 HA SER A 43 0.112 7.432 7.279 1.00 0.00 H new ATOM 0 HB2 SER A 43 2.030 6.030 5.375 1.00 0.00 H new ATOM 0 HB3 SER A 43 2.436 7.201 6.614 1.00 0.00 H new ATOM 0 HG SER A 43 2.827 5.022 7.305 1.00 0.00 H new ATOM 632 N GLY A 44 -0.038 9.169 5.533 1.00 0.00 N ATOM 633 CA GLY A 44 -0.216 10.190 4.517 1.00 0.00 C ATOM 634 C GLY A 44 0.305 11.544 4.958 1.00 0.00 C ATOM 635 O GLY A 44 -0.498 12.442 5.207 1.00 0.00 O ATOM 0 H GLY A 44 -0.061 9.511 6.494 1.00 0.00 H new ATOM 0 HA2 GLY A 44 0.299 9.885 3.606 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -1.275 10.274 4.272 1.00 0.00 H new TER 639 GLY A 44 HETATM 640 ZN ZN A 201 0.717 1.867 -0.961 1.00 0.00 ZN