USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 251 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 10 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot -115:sc= 0.754 USER MOD Single : A 25 HIS : no HD1:sc= -0.0788 X(o=-0.079,f=-0.079) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 38 HIS : no HD1:sc= 0.851 K(o=0.85,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 10 -6.155 -1.820 6.666 1.00 0.00 N ATOM 2 CA SER A 10 -7.585 -2.110 6.857 1.00 0.00 C ATOM 3 C SER A 10 -8.366 -1.754 5.597 1.00 0.00 C ATOM 4 O SER A 10 -8.757 -0.606 5.368 1.00 0.00 O ATOM 5 CB SER A 10 -8.162 -1.386 8.085 1.00 0.00 C ATOM 6 OG SER A 10 -7.705 -1.978 9.292 1.00 0.00 O ATOM 0 HA SER A 10 -7.685 -3.179 7.044 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.873 -0.335 8.060 1.00 0.00 H new ATOM 0 HB3 SER A 10 -9.251 -1.418 8.051 1.00 0.00 H new ATOM 0 HG SER A 10 -8.085 -1.497 10.057 1.00 0.00 H new ATOM 12 N CYS A 11 -8.502 -2.761 4.744 1.00 0.00 N ATOM 13 CA CYS A 11 -9.080 -2.772 3.411 1.00 0.00 C ATOM 14 C CYS A 11 -9.659 -4.197 3.188 1.00 0.00 C ATOM 15 O CYS A 11 -9.861 -4.908 4.185 1.00 0.00 O ATOM 16 CB CYS A 11 -7.932 -2.357 2.479 1.00 0.00 C ATOM 17 SG CYS A 11 -8.456 -1.175 1.204 1.00 0.00 S ATOM 0 H CYS A 11 -8.173 -3.692 5.001 1.00 0.00 H new ATOM 0 HA CYS A 11 -9.909 -2.087 3.232 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.131 -1.915 3.071 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.521 -3.245 1.998 1.00 0.00 H new ATOM 22 N PRO A 12 -9.949 -4.684 1.962 1.00 0.00 N ATOM 23 CA PRO A 12 -10.144 -6.122 1.776 1.00 0.00 C ATOM 24 C PRO A 12 -8.879 -6.920 2.163 1.00 0.00 C ATOM 25 O PRO A 12 -7.798 -6.332 2.305 1.00 0.00 O ATOM 26 CB PRO A 12 -10.512 -6.316 0.297 1.00 0.00 C ATOM 27 CG PRO A 12 -10.827 -4.913 -0.217 1.00 0.00 C ATOM 28 CD PRO A 12 -9.979 -4.015 0.676 1.00 0.00 C ATOM 0 HA PRO A 12 -10.934 -6.499 2.425 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.689 -6.765 -0.259 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.370 -6.979 0.187 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.562 -4.801 -1.268 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.888 -4.681 -0.129 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.974 -3.892 0.272 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.413 -3.019 0.760 1.00 0.00 H new ATOM 36 N PRO A 13 -8.956 -8.255 2.314 1.00 0.00 N ATOM 37 CA PRO A 13 -7.780 -9.056 2.628 1.00 0.00 C ATOM 38 C PRO A 13 -6.770 -9.034 1.481 1.00 0.00 C ATOM 39 O PRO A 13 -7.100 -8.906 0.297 1.00 0.00 O ATOM 40 CB PRO A 13 -8.304 -10.459 2.947 1.00 0.00 C ATOM 41 CG PRO A 13 -9.577 -10.539 2.109 1.00 0.00 C ATOM 42 CD PRO A 13 -10.122 -9.110 2.154 1.00 0.00 C ATOM 0 HA PRO A 13 -7.230 -8.659 3.481 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.587 -11.232 2.670 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.510 -10.582 4.010 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.366 -10.857 1.088 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.288 -11.253 2.525 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -10.664 -8.868 1.240 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -10.819 -8.982 2.982 1.00 0.00 H new ATOM 50 N GLY A 14 -5.506 -9.120 1.879 1.00 0.00 N ATOM 51 CA GLY A 14 -4.345 -8.972 1.012 1.00 0.00 C ATOM 52 C GLY A 14 -4.199 -7.596 0.346 1.00 0.00 C ATOM 53 O GLY A 14 -3.538 -7.509 -0.686 1.00 0.00 O ATOM 0 H GLY A 14 -5.253 -9.301 2.850 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.447 -9.172 1.596 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.394 -9.732 0.232 1.00 0.00 H new ATOM 57 N GLN A 15 -4.788 -6.527 0.902 1.00 0.00 N ATOM 58 CA GLN A 15 -4.706 -5.143 0.433 1.00 0.00 C ATOM 59 C GLN A 15 -4.408 -4.207 1.612 1.00 0.00 C ATOM 60 O GLN A 15 -5.025 -4.300 2.674 1.00 0.00 O ATOM 61 CB GLN A 15 -5.992 -4.742 -0.306 1.00 0.00 C ATOM 62 CG GLN A 15 -5.859 -5.066 -1.801 1.00 0.00 C ATOM 63 CD GLN A 15 -7.198 -5.314 -2.466 1.00 0.00 C ATOM 64 OE1 GLN A 15 -7.716 -4.516 -3.238 1.00 0.00 O ATOM 65 NE2 GLN A 15 -7.785 -6.460 -2.209 1.00 0.00 N ATOM 0 H GLN A 15 -5.366 -6.614 1.738 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.886 -5.055 -0.280 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.845 -5.274 0.116 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.182 -3.677 -0.171 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.355 -4.241 -2.304 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.228 -5.947 -1.923 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.351 -7.122 -1.566 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -8.675 -6.688 -2.653 1.00 0.00 H new ATOM 74 N PHE A 16 -3.442 -3.314 1.419 1.00 0.00 N ATOM 75 CA PHE A 16 -3.059 -2.243 2.367 1.00 0.00 C ATOM 76 C PHE A 16 -3.007 -0.855 1.695 1.00 0.00 C ATOM 77 O PHE A 16 -2.916 -0.767 0.470 1.00 0.00 O ATOM 78 CB PHE A 16 -1.703 -2.587 3.016 1.00 0.00 C ATOM 79 CG PHE A 16 -0.506 -2.238 2.149 1.00 0.00 C ATOM 80 CD1 PHE A 16 -0.233 -3.009 1.013 1.00 0.00 C ATOM 81 CD2 PHE A 16 0.275 -1.097 2.414 1.00 0.00 C ATOM 82 CE1 PHE A 16 0.795 -2.647 0.135 1.00 0.00 C ATOM 83 CE2 PHE A 16 1.288 -0.710 1.516 1.00 0.00 C ATOM 84 CZ PHE A 16 1.547 -1.490 0.372 1.00 0.00 C ATOM 0 H PHE A 16 -2.876 -3.306 0.570 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.828 -2.188 3.137 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.620 -2.058 3.965 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.678 -3.653 3.242 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.822 -3.892 0.812 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.097 -0.518 3.308 1.00 0.00 H new ATOM 0 HE1 PHE A 16 1.009 -3.261 -0.727 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.865 0.183 1.704 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.323 -1.197 -0.320 1.00 0.00 H new ATOM 94 N ARG A 17 -3.017 0.240 2.472 1.00 0.00 N ATOM 95 CA ARG A 17 -2.806 1.613 1.968 1.00 0.00 C ATOM 96 C ARG A 17 -1.412 2.164 2.268 1.00 0.00 C ATOM 97 O ARG A 17 -0.810 1.864 3.299 1.00 0.00 O ATOM 98 CB ARG A 17 -3.912 2.558 2.452 1.00 0.00 C ATOM 99 CG ARG A 17 -3.990 2.766 3.977 1.00 0.00 C ATOM 100 CD ARG A 17 -5.132 3.716 4.379 1.00 0.00 C ATOM 101 NE ARG A 17 -6.459 3.232 3.947 1.00 0.00 N ATOM 102 CZ ARG A 17 -7.184 2.252 4.450 1.00 0.00 C ATOM 103 NH1 ARG A 17 -6.843 1.588 5.516 1.00 0.00 N ATOM 104 NH2 ARG A 17 -8.297 1.907 3.879 1.00 0.00 N ATOM 0 H ARG A 17 -3.173 0.200 3.479 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.867 1.552 0.881 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.769 3.529 1.978 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.871 2.173 2.106 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.133 1.802 4.466 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.043 3.168 4.336 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.131 3.840 5.462 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.950 4.699 3.945 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.870 3.722 3.152 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.978 1.817 6.005 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.441 0.838 5.863 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.612 2.394 3.040 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.857 1.149 4.269 1.00 0.00 H new ATOM 118 N CYS A 18 -0.924 2.986 1.344 1.00 0.00 N ATOM 119 CA CYS A 18 0.454 3.468 1.286 1.00 0.00 C ATOM 120 C CYS A 18 0.689 4.770 2.064 1.00 0.00 C ATOM 121 O CYS A 18 1.049 4.766 3.242 1.00 0.00 O ATOM 122 CB CYS A 18 0.831 3.604 -0.197 1.00 0.00 C ATOM 123 SG CYS A 18 1.439 2.075 -0.917 1.00 0.00 S ATOM 0 H CYS A 18 -1.500 3.350 0.585 1.00 0.00 H new ATOM 0 HA CYS A 18 1.102 2.746 1.784 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.041 3.940 -0.757 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.594 4.376 -0.302 1.00 0.00 H new ATOM 128 N SER A 19 0.521 5.890 1.366 1.00 0.00 N ATOM 129 CA SER A 19 1.047 7.227 1.702 1.00 0.00 C ATOM 130 C SER A 19 -0.037 8.249 2.050 1.00 0.00 C ATOM 131 O SER A 19 0.115 9.465 1.919 1.00 0.00 O ATOM 132 CB SER A 19 2.022 7.693 0.609 1.00 0.00 C ATOM 133 OG SER A 19 1.429 7.603 -0.678 1.00 0.00 O ATOM 0 H SER A 19 -0.016 5.898 0.499 1.00 0.00 H new ATOM 0 HA SER A 19 1.610 7.142 2.632 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.325 8.722 0.802 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.926 7.084 0.640 1.00 0.00 H new ATOM 0 HG SER A 19 1.908 6.936 -1.213 1.00 0.00 H new ATOM 139 N GLU A 20 -1.133 7.711 2.568 1.00 0.00 N ATOM 140 CA GLU A 20 -2.303 8.395 3.113 1.00 0.00 C ATOM 141 C GLU A 20 -2.812 7.644 4.370 1.00 0.00 C ATOM 142 O GLU A 20 -3.059 6.435 4.289 1.00 0.00 O ATOM 143 CB GLU A 20 -3.358 8.483 2.004 1.00 0.00 C ATOM 144 CG GLU A 20 -4.597 9.287 2.416 1.00 0.00 C ATOM 145 CD GLU A 20 -5.514 9.578 1.208 1.00 0.00 C ATOM 146 OE1 GLU A 20 -5.914 8.633 0.485 1.00 0.00 O ATOM 147 OE2 GLU A 20 -5.834 10.769 0.963 1.00 0.00 O ATOM 0 H GLU A 20 -1.237 6.698 2.623 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.059 9.407 3.436 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.912 8.941 1.121 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.663 7.476 1.720 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.155 8.735 3.172 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.286 10.227 2.872 1.00 0.00 H new ATOM 154 N PRO A 21 -2.919 8.303 5.542 1.00 0.00 N ATOM 155 CA PRO A 21 -3.290 7.664 6.810 1.00 0.00 C ATOM 156 C PRO A 21 -4.781 7.268 6.884 1.00 0.00 C ATOM 157 O PRO A 21 -5.590 7.739 6.076 1.00 0.00 O ATOM 158 CB PRO A 21 -2.932 8.703 7.885 1.00 0.00 C ATOM 159 CG PRO A 21 -3.120 10.036 7.166 1.00 0.00 C ATOM 160 CD PRO A 21 -2.635 9.717 5.755 1.00 0.00 C ATOM 0 HA PRO A 21 -2.760 6.720 6.939 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.583 8.621 8.756 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -1.909 8.578 8.239 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.161 10.359 7.175 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.535 10.832 7.627 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.149 10.333 5.017 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.569 9.920 5.654 1.00 0.00 H new ATOM 168 N PRO A 22 -5.184 6.443 7.875 1.00 0.00 N ATOM 169 CA PRO A 22 -6.592 6.133 8.126 1.00 0.00 C ATOM 170 C PRO A 22 -7.393 7.362 8.594 1.00 0.00 C ATOM 171 O PRO A 22 -6.854 8.436 8.872 1.00 0.00 O ATOM 172 CB PRO A 22 -6.590 5.002 9.160 1.00 0.00 C ATOM 173 CG PRO A 22 -5.297 5.247 9.927 1.00 0.00 C ATOM 174 CD PRO A 22 -4.342 5.752 8.845 1.00 0.00 C ATOM 0 HA PRO A 22 -7.095 5.824 7.210 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.462 5.049 9.812 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -6.599 4.021 8.686 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.432 5.982 10.720 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.928 4.335 10.397 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.594 6.424 9.265 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.804 4.926 8.380 1.00 0.00 H new ATOM 182 N GLY A 23 -8.718 7.211 8.609 1.00 0.00 N ATOM 183 CA GLY A 23 -9.696 8.310 8.641 1.00 0.00 C ATOM 184 C GLY A 23 -9.898 9.015 7.288 1.00 0.00 C ATOM 185 O GLY A 23 -10.905 9.699 7.091 1.00 0.00 O ATOM 0 H GLY A 23 -9.159 6.291 8.599 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -10.655 7.918 8.980 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.374 9.047 9.377 1.00 0.00 H new ATOM 189 N ALA A 24 -8.989 8.793 6.334 1.00 0.00 N ATOM 190 CA ALA A 24 -9.090 9.128 4.916 1.00 0.00 C ATOM 191 C ALA A 24 -8.864 7.842 4.094 1.00 0.00 C ATOM 192 O ALA A 24 -7.782 7.594 3.557 1.00 0.00 O ATOM 193 CB ALA A 24 -8.106 10.263 4.597 1.00 0.00 C ATOM 0 H ALA A 24 -8.100 8.342 6.551 1.00 0.00 H new ATOM 0 HA ALA A 24 -10.079 9.502 4.650 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.176 10.519 3.540 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.352 11.138 5.199 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.091 9.939 4.826 1.00 0.00 H new ATOM 199 N HIS A 25 -9.888 6.977 4.067 1.00 0.00 N ATOM 200 CA HIS A 25 -9.837 5.564 3.669 1.00 0.00 C ATOM 201 C HIS A 25 -9.204 5.286 2.299 1.00 0.00 C ATOM 202 O HIS A 25 -8.468 4.306 2.149 1.00 0.00 O ATOM 203 CB HIS A 25 -11.268 5.015 3.748 1.00 0.00 C ATOM 204 CG HIS A 25 -11.905 5.156 5.111 1.00 0.00 C ATOM 205 ND1 HIS A 25 -13.033 5.904 5.408 1.00 0.00 N ATOM 206 CD2 HIS A 25 -11.460 4.578 6.268 1.00 0.00 C ATOM 207 CE1 HIS A 25 -13.265 5.782 6.731 1.00 0.00 C ATOM 208 NE2 HIS A 25 -12.323 4.981 7.275 1.00 0.00 N ATOM 0 H HIS A 25 -10.829 7.262 4.338 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.166 5.052 4.359 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.886 5.532 3.014 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.258 3.961 3.470 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.601 3.932 6.376 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -14.075 6.250 7.270 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -12.258 4.718 8.258 1.00 0.00 H new ATOM 217 N GLY A 26 -9.467 6.163 1.337 1.00 0.00 N ATOM 218 CA GLY A 26 -8.829 6.216 0.018 1.00 0.00 C ATOM 219 C GLY A 26 -8.921 4.909 -0.778 1.00 0.00 C ATOM 220 O GLY A 26 -9.933 4.205 -0.749 1.00 0.00 O ATOM 0 H GLY A 26 -10.166 6.896 1.458 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -9.288 7.015 -0.563 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.779 6.478 0.145 1.00 0.00 H new ATOM 224 N GLU A 27 -7.858 4.606 -1.521 1.00 0.00 N ATOM 225 CA GLU A 27 -7.699 3.399 -2.340 1.00 0.00 C ATOM 226 C GLU A 27 -6.314 2.784 -2.153 1.00 0.00 C ATOM 227 O GLU A 27 -5.267 3.356 -2.472 1.00 0.00 O ATOM 228 CB GLU A 27 -8.029 3.718 -3.809 1.00 0.00 C ATOM 229 CG GLU A 27 -8.004 2.470 -4.703 1.00 0.00 C ATOM 230 CD GLU A 27 -8.483 2.805 -6.129 1.00 0.00 C ATOM 231 OE1 GLU A 27 -7.671 3.294 -6.953 1.00 0.00 O ATOM 232 OE2 GLU A 27 -9.678 2.578 -6.443 1.00 0.00 O ATOM 0 H GLU A 27 -7.046 5.221 -1.573 1.00 0.00 H new ATOM 0 HA GLU A 27 -8.407 2.639 -2.008 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.014 4.181 -3.864 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -7.313 4.447 -4.189 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -6.993 2.065 -4.741 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -8.641 1.697 -4.273 1.00 0.00 H new ATOM 239 N CYS A 28 -6.371 1.597 -1.567 1.00 0.00 N ATOM 240 CA CYS A 28 -5.315 0.670 -1.246 1.00 0.00 C ATOM 241 C CYS A 28 -4.630 0.058 -2.487 1.00 0.00 C ATOM 242 O CYS A 28 -4.971 0.344 -3.639 1.00 0.00 O ATOM 243 CB CYS A 28 -6.033 -0.409 -0.440 1.00 0.00 C ATOM 244 SG CYS A 28 -6.944 0.167 1.018 1.00 0.00 S ATOM 0 H CYS A 28 -7.273 1.223 -1.273 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.502 1.163 -0.713 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.730 -0.925 -1.100 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.296 -1.145 -0.117 1.00 0.00 H new ATOM 249 N TYR A 29 -3.690 -0.849 -2.233 1.00 0.00 N ATOM 250 CA TYR A 29 -2.932 -1.632 -3.209 1.00 0.00 C ATOM 251 C TYR A 29 -2.732 -3.055 -2.659 1.00 0.00 C ATOM 252 O TYR A 29 -2.807 -3.244 -1.438 1.00 0.00 O ATOM 253 CB TYR A 29 -1.568 -0.952 -3.463 1.00 0.00 C ATOM 254 CG TYR A 29 -1.600 0.485 -3.967 1.00 0.00 C ATOM 255 CD1 TYR A 29 -1.741 0.771 -5.342 1.00 0.00 C ATOM 256 CD2 TYR A 29 -1.445 1.546 -3.050 1.00 0.00 C ATOM 257 CE1 TYR A 29 -1.753 2.105 -5.794 1.00 0.00 C ATOM 258 CE2 TYR A 29 -1.460 2.882 -3.497 1.00 0.00 C ATOM 259 CZ TYR A 29 -1.617 3.166 -4.871 1.00 0.00 C ATOM 260 OH TYR A 29 -1.623 4.460 -5.297 1.00 0.00 O ATOM 0 H TYR A 29 -3.418 -1.072 -1.276 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.475 -1.687 -4.153 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -1.000 -0.973 -2.533 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -1.018 -1.554 -4.187 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.840 -0.037 -6.051 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.314 1.333 -1.999 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.866 2.317 -6.847 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.351 3.689 -2.788 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.520 5.058 -4.528 1.00 0.00 H new ATOM 270 N PRO A 30 -2.494 -4.077 -3.501 1.00 0.00 N ATOM 271 CA PRO A 30 -2.232 -5.429 -3.010 1.00 0.00 C ATOM 272 C PRO A 30 -0.998 -5.481 -2.106 1.00 0.00 C ATOM 273 O PRO A 30 -0.016 -4.788 -2.342 1.00 0.00 O ATOM 274 CB PRO A 30 -2.019 -6.298 -4.251 1.00 0.00 C ATOM 275 CG PRO A 30 -2.629 -5.487 -5.394 1.00 0.00 C ATOM 276 CD PRO A 30 -2.406 -4.041 -4.954 1.00 0.00 C ATOM 0 HA PRO A 30 -3.067 -5.781 -2.404 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.960 -6.492 -4.423 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.508 -7.267 -4.146 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -2.139 -5.699 -6.344 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.688 -5.709 -5.525 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.434 -3.673 -5.282 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.159 -3.377 -5.380 1.00 0.00 H new ATOM 284 N GLN A 31 -0.989 -6.388 -1.135 1.00 0.00 N ATOM 285 CA GLN A 31 0.205 -6.748 -0.355 1.00 0.00 C ATOM 286 C GLN A 31 1.172 -7.652 -1.141 1.00 0.00 C ATOM 287 O GLN A 31 2.265 -7.971 -0.678 1.00 0.00 O ATOM 288 CB GLN A 31 -0.214 -7.429 0.960 1.00 0.00 C ATOM 289 CG GLN A 31 -1.012 -6.509 1.902 1.00 0.00 C ATOM 290 CD GLN A 31 -1.545 -7.230 3.142 1.00 0.00 C ATOM 291 OE1 GLN A 31 -0.981 -8.196 3.642 1.00 0.00 O ATOM 292 NE2 GLN A 31 -2.657 -6.793 3.696 1.00 0.00 N ATOM 0 H GLN A 31 -1.822 -6.907 -0.858 1.00 0.00 H new ATOM 0 HA GLN A 31 0.741 -5.825 -0.136 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -0.815 -8.308 0.729 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.678 -7.780 1.478 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -0.375 -5.682 2.216 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -1.849 -6.077 1.354 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -3.144 -5.990 3.297 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -3.031 -7.257 4.524 1.00 0.00 H new ATOM 301 N ASP A 32 0.815 -8.013 -2.373 1.00 0.00 N ATOM 302 CA ASP A 32 1.767 -8.426 -3.402 1.00 0.00 C ATOM 303 C ASP A 32 2.747 -7.301 -3.746 1.00 0.00 C ATOM 304 O ASP A 32 3.936 -7.517 -3.975 1.00 0.00 O ATOM 305 CB ASP A 32 0.967 -8.826 -4.645 1.00 0.00 C ATOM 306 CG ASP A 32 1.781 -9.703 -5.609 1.00 0.00 C ATOM 307 OD1 ASP A 32 2.152 -10.839 -5.228 1.00 0.00 O ATOM 308 OD2 ASP A 32 2.026 -9.270 -6.759 1.00 0.00 O ATOM 0 H ASP A 32 -0.155 -8.027 -2.688 1.00 0.00 H new ATOM 0 HA ASP A 32 2.359 -9.264 -3.034 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.070 -9.364 -4.339 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.637 -7.927 -5.166 1.00 0.00 H new ATOM 313 N TRP A 33 2.221 -6.080 -3.697 1.00 0.00 N ATOM 314 CA TRP A 33 2.905 -4.798 -3.773 1.00 0.00 C ATOM 315 C TRP A 33 3.260 -4.260 -2.388 1.00 0.00 C ATOM 316 O TRP A 33 3.126 -3.075 -2.093 1.00 0.00 O ATOM 317 CB TRP A 33 2.113 -3.776 -4.595 1.00 0.00 C ATOM 318 CG TRP A 33 1.589 -4.129 -5.962 1.00 0.00 C ATOM 319 CD1 TRP A 33 1.636 -5.334 -6.582 1.00 0.00 C ATOM 320 CD2 TRP A 33 0.876 -3.246 -6.882 1.00 0.00 C ATOM 321 NE1 TRP A 33 0.955 -5.271 -7.783 1.00 0.00 N ATOM 322 CE2 TRP A 33 0.442 -4.013 -8.005 1.00 0.00 C ATOM 323 CE3 TRP A 33 0.542 -1.873 -6.875 1.00 0.00 C ATOM 324 CZ2 TRP A 33 -0.333 -3.465 -9.038 1.00 0.00 C ATOM 325 CZ3 TRP A 33 -0.216 -1.308 -7.920 1.00 0.00 C ATOM 326 CH2 TRP A 33 -0.675 -2.104 -8.984 1.00 0.00 C ATOM 0 H TRP A 33 1.214 -5.955 -3.594 1.00 0.00 H new ATOM 0 HA TRP A 33 3.844 -4.970 -4.299 1.00 0.00 H new ATOM 0 HB2 TRP A 33 1.257 -3.473 -3.992 1.00 0.00 H new ATOM 0 HB3 TRP A 33 2.747 -2.897 -4.712 1.00 0.00 H new ATOM 0 HD1 TRP A 33 2.132 -6.212 -6.195 1.00 0.00 H new ATOM 0 HE1 TRP A 33 0.846 -6.057 -8.424 1.00 0.00 H new ATOM 0 HE3 TRP A 33 0.872 -1.248 -6.058 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -0.662 -4.080 -9.862 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -0.447 -0.253 -7.903 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -1.290 -1.670 -9.759 1.00 0.00 H new ATOM 337 N LEU A 34 3.742 -5.174 -1.556 1.00 0.00 N ATOM 338 CA LEU A 34 4.455 -4.966 -0.302 1.00 0.00 C ATOM 339 C LEU A 34 5.696 -5.880 -0.311 1.00 0.00 C ATOM 340 O LEU A 34 5.583 -7.102 -0.205 1.00 0.00 O ATOM 341 CB LEU A 34 3.479 -5.227 0.863 1.00 0.00 C ATOM 342 CG LEU A 34 4.019 -4.808 2.239 1.00 0.00 C ATOM 343 CD1 LEU A 34 4.022 -3.291 2.413 1.00 0.00 C ATOM 344 CD2 LEU A 34 3.140 -5.395 3.346 1.00 0.00 C ATOM 0 H LEU A 34 3.634 -6.168 -1.760 1.00 0.00 H new ATOM 0 HA LEU A 34 4.813 -3.944 -0.177 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.549 -4.691 0.671 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.236 -6.289 0.888 1.00 0.00 H new ATOM 0 HG LEU A 34 5.041 -5.181 2.304 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.411 -3.039 3.399 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.652 -2.838 1.648 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.005 -2.912 2.316 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.530 -5.093 4.318 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.120 -5.028 3.234 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.144 -6.483 3.275 1.00 0.00 H new ATOM 356 N CYS A 35 6.874 -5.284 -0.517 1.00 0.00 N ATOM 357 CA CYS A 35 8.137 -5.902 -0.900 1.00 0.00 C ATOM 358 C CYS A 35 7.995 -6.763 -2.166 1.00 0.00 C ATOM 359 O CYS A 35 8.129 -7.989 -2.155 1.00 0.00 O ATOM 360 CB CYS A 35 8.721 -6.575 0.320 1.00 0.00 C ATOM 361 SG CYS A 35 10.301 -7.421 0.181 1.00 0.00 S ATOM 0 H CYS A 35 6.972 -4.274 -0.410 1.00 0.00 H new ATOM 0 HA CYS A 35 8.869 -5.159 -1.216 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.822 -5.817 1.097 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.990 -7.301 0.676 1.00 0.00 H new ATOM 366 N ASP A 36 7.707 -6.085 -3.279 1.00 0.00 N ATOM 367 CA ASP A 36 7.701 -6.694 -4.618 1.00 0.00 C ATOM 368 C ASP A 36 9.121 -6.752 -5.222 1.00 0.00 C ATOM 369 O ASP A 36 9.356 -7.423 -6.229 1.00 0.00 O ATOM 370 CB ASP A 36 6.750 -5.899 -5.529 1.00 0.00 C ATOM 371 CG ASP A 36 6.510 -6.573 -6.893 1.00 0.00 C ATOM 372 OD1 ASP A 36 6.187 -7.786 -6.939 1.00 0.00 O ATOM 373 OD2 ASP A 36 6.609 -5.880 -7.934 1.00 0.00 O ATOM 0 H ASP A 36 7.470 -5.093 -3.281 1.00 0.00 H new ATOM 0 HA ASP A 36 7.349 -7.722 -4.534 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.794 -5.771 -5.021 1.00 0.00 H new ATOM 0 HB3 ASP A 36 7.161 -4.903 -5.691 1.00 0.00 H new ATOM 378 N GLY A 37 10.076 -6.037 -4.612 1.00 0.00 N ATOM 379 CA GLY A 37 11.403 -5.762 -5.179 1.00 0.00 C ATOM 380 C GLY A 37 11.444 -4.540 -6.104 1.00 0.00 C ATOM 381 O GLY A 37 12.441 -4.275 -6.783 1.00 0.00 O ATOM 0 H GLY A 37 9.944 -5.624 -3.689 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.111 -5.612 -4.364 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.738 -6.638 -5.735 1.00 0.00 H new ATOM 385 N HIS A 38 10.316 -3.837 -6.156 1.00 0.00 N ATOM 386 CA HIS A 38 9.953 -2.694 -6.977 1.00 0.00 C ATOM 387 C HIS A 38 9.005 -1.788 -6.167 1.00 0.00 C ATOM 388 O HIS A 38 7.976 -2.297 -5.714 1.00 0.00 O ATOM 389 CB HIS A 38 9.269 -3.261 -8.224 1.00 0.00 C ATOM 390 CG HIS A 38 8.444 -2.252 -8.982 1.00 0.00 C ATOM 391 ND1 HIS A 38 8.896 -1.273 -9.849 1.00 0.00 N ATOM 392 CD2 HIS A 38 7.112 -2.049 -8.766 1.00 0.00 C ATOM 393 CE1 HIS A 38 7.842 -0.478 -10.138 1.00 0.00 C ATOM 394 NE2 HIS A 38 6.743 -0.946 -9.510 1.00 0.00 N ATOM 0 H HIS A 38 9.540 -4.091 -5.545 1.00 0.00 H new ATOM 0 HA HIS A 38 10.813 -2.091 -7.269 1.00 0.00 H new ATOM 0 HB2 HIS A 38 10.030 -3.667 -8.890 1.00 0.00 H new ATOM 0 HB3 HIS A 38 8.628 -4.091 -7.928 1.00 0.00 H new ATOM 0 HD2 HIS A 38 6.468 -2.640 -8.132 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.874 0.395 -10.772 1.00 0.00 H new ATOM 0 HE2 HIS A 38 5.804 -0.553 -9.574 1.00 0.00 H new ATOM 403 N PRO A 39 9.311 -0.493 -5.950 1.00 0.00 N ATOM 404 CA PRO A 39 8.427 0.395 -5.206 1.00 0.00 C ATOM 405 C PRO A 39 7.183 0.747 -6.011 1.00 0.00 C ATOM 406 O PRO A 39 7.235 0.860 -7.236 1.00 0.00 O ATOM 407 CB PRO A 39 9.193 1.676 -4.933 1.00 0.00 C ATOM 408 CG PRO A 39 10.486 1.584 -5.753 1.00 0.00 C ATOM 409 CD PRO A 39 10.405 0.264 -6.528 1.00 0.00 C ATOM 0 HA PRO A 39 8.112 -0.103 -4.289 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.609 2.549 -5.224 1.00 0.00 H new ATOM 0 HB3 PRO A 39 9.412 1.780 -3.870 1.00 0.00 H new ATOM 0 HG2 PRO A 39 10.577 2.431 -6.434 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.361 1.602 -5.104 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.231 0.448 -7.588 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.341 -0.288 -6.450 1.00 0.00 H new ATOM 417 N ASP A 40 6.094 1.053 -5.318 1.00 0.00 N ATOM 418 CA ASP A 40 4.869 1.535 -5.958 1.00 0.00 C ATOM 419 C ASP A 40 4.073 2.467 -5.033 1.00 0.00 C ATOM 420 O ASP A 40 2.974 2.894 -5.386 1.00 0.00 O ATOM 421 CB ASP A 40 4.026 0.338 -6.458 1.00 0.00 C ATOM 422 CG ASP A 40 3.543 0.565 -7.903 1.00 0.00 C ATOM 423 OD1 ASP A 40 2.479 1.196 -8.111 1.00 0.00 O ATOM 424 OD2 ASP A 40 4.241 0.119 -8.848 1.00 0.00 O ATOM 0 H ASP A 40 6.031 0.976 -4.303 1.00 0.00 H new ATOM 0 HA ASP A 40 5.143 2.136 -6.825 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.620 -0.575 -6.409 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.167 0.195 -5.802 1.00 0.00 H new ATOM 429 N CYS A 41 4.609 2.807 -3.846 1.00 0.00 N ATOM 430 CA CYS A 41 3.786 3.414 -2.781 1.00 0.00 C ATOM 431 C CYS A 41 3.397 4.897 -2.967 1.00 0.00 C ATOM 432 O CYS A 41 3.013 5.589 -2.024 1.00 0.00 O ATOM 433 CB CYS A 41 4.358 3.127 -1.393 1.00 0.00 C ATOM 434 SG CYS A 41 3.364 2.093 -0.261 1.00 0.00 S ATOM 0 H CYS A 41 5.590 2.675 -3.602 1.00 0.00 H new ATOM 0 HA CYS A 41 2.827 2.904 -2.875 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.327 2.645 -1.523 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.540 4.083 -0.901 1.00 0.00 H new ATOM 439 N ASP A 42 3.661 5.417 -4.158 1.00 0.00 N ATOM 440 CA ASP A 42 3.982 6.808 -4.533 1.00 0.00 C ATOM 441 C ASP A 42 5.092 7.497 -3.703 1.00 0.00 C ATOM 442 O ASP A 42 5.558 8.591 -4.021 1.00 0.00 O ATOM 443 CB ASP A 42 2.689 7.633 -4.654 1.00 0.00 C ATOM 444 CG ASP A 42 2.892 8.962 -5.405 1.00 0.00 C ATOM 445 OD1 ASP A 42 3.292 8.931 -6.595 1.00 0.00 O ATOM 446 OD2 ASP A 42 2.606 10.041 -4.829 1.00 0.00 O ATOM 0 H ASP A 42 3.658 4.817 -4.983 1.00 0.00 H new ATOM 0 HA ASP A 42 4.452 6.754 -5.515 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.934 7.041 -5.171 1.00 0.00 H new ATOM 0 HB3 ASP A 42 2.302 7.841 -3.656 1.00 0.00 H new ATOM 451 N ASP A 43 5.594 6.784 -2.700 1.00 0.00 N ATOM 452 CA ASP A 43 6.781 7.033 -1.890 1.00 0.00 C ATOM 453 C ASP A 43 7.753 5.849 -1.901 1.00 0.00 C ATOM 454 O ASP A 43 8.856 5.916 -1.360 1.00 0.00 O ATOM 455 CB ASP A 43 6.326 7.389 -0.476 1.00 0.00 C ATOM 456 CG ASP A 43 7.317 8.210 0.362 1.00 0.00 C ATOM 457 OD1 ASP A 43 8.196 8.914 -0.192 1.00 0.00 O ATOM 458 OD2 ASP A 43 7.140 8.205 1.603 1.00 0.00 O ATOM 0 H ASP A 43 5.129 5.926 -2.403 1.00 0.00 H new ATOM 0 HA ASP A 43 7.340 7.866 -2.316 1.00 0.00 H new ATOM 0 HB2 ASP A 43 5.391 7.945 -0.545 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.108 6.464 0.058 1.00 0.00 H new ATOM 463 N GLY A 44 7.333 4.742 -2.521 1.00 0.00 N ATOM 464 CA GLY A 44 8.074 3.474 -2.468 1.00 0.00 C ATOM 465 C GLY A 44 8.151 2.827 -1.093 1.00 0.00 C ATOM 466 O GLY A 44 8.937 1.909 -0.889 1.00 0.00 O ATOM 0 H GLY A 44 6.475 4.697 -3.071 1.00 0.00 H new ATOM 0 HA2 GLY A 44 7.608 2.770 -3.158 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.088 3.649 -2.827 1.00 0.00 H new ATOM 470 N ARG A 45 7.308 3.268 -0.159 1.00 0.00 N ATOM 471 CA ARG A 45 7.264 2.792 1.233 1.00 0.00 C ATOM 472 C ARG A 45 6.599 1.428 1.367 1.00 0.00 C ATOM 473 O ARG A 45 6.446 0.916 2.474 1.00 0.00 O ATOM 474 CB ARG A 45 6.707 3.865 2.192 1.00 0.00 C ATOM 475 CG ARG A 45 5.197 4.134 2.077 1.00 0.00 C ATOM 476 CD ARG A 45 4.666 5.034 3.200 1.00 0.00 C ATOM 477 NE ARG A 45 5.163 6.420 3.107 1.00 0.00 N ATOM 478 CZ ARG A 45 4.831 7.432 3.885 1.00 0.00 C ATOM 479 NH1 ARG A 45 3.946 7.327 4.836 1.00 0.00 N ATOM 480 NH2 ARG A 45 5.396 8.587 3.708 1.00 0.00 N ATOM 0 H ARG A 45 6.613 3.989 -0.352 1.00 0.00 H new ATOM 0 HA ARG A 45 8.294 2.627 1.550 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.928 3.563 3.216 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.240 4.799 2.013 1.00 0.00 H new ATOM 0 HG2 ARG A 45 4.988 4.601 1.114 1.00 0.00 H new ATOM 0 HG3 ARG A 45 4.661 3.185 2.094 1.00 0.00 H new ATOM 0 HD2 ARG A 45 3.576 5.041 3.169 1.00 0.00 H new ATOM 0 HD3 ARG A 45 4.955 4.613 4.163 1.00 0.00 H new ATOM 0 HE ARG A 45 5.833 6.616 2.364 1.00 0.00 H new ATOM 0 HH11 ARG A 45 3.479 6.435 5.002 1.00 0.00 H new ATOM 0 HH12 ARG A 45 3.720 8.136 5.414 1.00 0.00 H new ATOM 0 HH21 ARG A 45 6.091 8.707 2.971 1.00 0.00 H new ATOM 0 HH22 ARG A 45 5.145 9.375 4.305 1.00 0.00 H new ATOM 494 N ASP A 46 6.249 0.819 0.234 1.00 0.00 N ATOM 495 CA ASP A 46 5.879 -0.570 0.150 1.00 0.00 C ATOM 496 C ASP A 46 7.103 -1.471 0.203 1.00 0.00 C ATOM 497 O ASP A 46 7.044 -2.605 0.677 1.00 0.00 O ATOM 498 CB ASP A 46 5.126 -0.857 -1.146 1.00 0.00 C ATOM 499 CG ASP A 46 5.884 -0.486 -2.423 1.00 0.00 C ATOM 500 OD1 ASP A 46 6.341 0.679 -2.540 1.00 0.00 O ATOM 501 OD2 ASP A 46 5.998 -1.350 -3.318 1.00 0.00 O ATOM 0 H ASP A 46 6.218 1.300 -0.665 1.00 0.00 H new ATOM 0 HA ASP A 46 5.236 -0.778 1.005 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.882 -1.919 -1.181 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.182 -0.313 -1.129 1.00 0.00 H new ATOM 506 N GLU A 47 8.221 -0.952 -0.291 1.00 0.00 N ATOM 507 CA GLU A 47 9.479 -1.675 -0.270 1.00 0.00 C ATOM 508 C GLU A 47 10.160 -1.632 1.096 1.00 0.00 C ATOM 509 O GLU A 47 10.869 -2.561 1.490 1.00 0.00 O ATOM 510 CB GLU A 47 10.413 -1.053 -1.299 1.00 0.00 C ATOM 511 CG GLU A 47 9.947 -1.388 -2.706 1.00 0.00 C ATOM 512 CD GLU A 47 10.466 -2.769 -3.117 1.00 0.00 C ATOM 513 OE1 GLU A 47 11.656 -2.879 -3.498 1.00 0.00 O ATOM 514 OE2 GLU A 47 9.688 -3.749 -3.044 1.00 0.00 O ATOM 0 H GLU A 47 8.278 -0.025 -0.713 1.00 0.00 H new ATOM 0 HA GLU A 47 9.264 -2.719 -0.498 1.00 0.00 H new ATOM 0 HB2 GLU A 47 10.442 0.028 -1.166 1.00 0.00 H new ATOM 0 HB3 GLU A 47 11.428 -1.420 -1.148 1.00 0.00 H new ATOM 0 HG2 GLU A 47 8.858 -1.372 -2.750 1.00 0.00 H new ATOM 0 HG3 GLU A 47 10.306 -0.633 -3.406 1.00 0.00 H new ATOM 521 N TRP A 48 9.966 -0.514 1.792 1.00 0.00 N ATOM 522 CA TRP A 48 10.768 -0.090 2.931 1.00 0.00 C ATOM 523 C TRP A 48 10.682 -1.063 4.099 1.00 0.00 C ATOM 524 O TRP A 48 9.661 -1.225 4.772 1.00 0.00 O ATOM 525 CB TRP A 48 10.400 1.306 3.408 1.00 0.00 C ATOM 526 CG TRP A 48 10.586 2.463 2.482 1.00 0.00 C ATOM 527 CD1 TRP A 48 10.979 2.458 1.189 1.00 0.00 C ATOM 528 CD2 TRP A 48 10.277 3.844 2.799 1.00 0.00 C ATOM 529 NE1 TRP A 48 10.829 3.730 0.661 1.00 0.00 N ATOM 530 CE2 TRP A 48 10.410 4.633 1.622 1.00 0.00 C ATOM 531 CE3 TRP A 48 9.832 4.467 3.978 1.00 0.00 C ATOM 532 CZ2 TRP A 48 10.095 6.004 1.624 1.00 0.00 C ATOM 533 CZ3 TRP A 48 9.548 5.846 3.998 1.00 0.00 C ATOM 534 CH2 TRP A 48 9.681 6.610 2.823 1.00 0.00 C ATOM 0 H TRP A 48 9.219 0.143 1.568 1.00 0.00 H new ATOM 0 HA TRP A 48 11.796 -0.075 2.569 1.00 0.00 H new ATOM 0 HB2 TRP A 48 9.351 1.286 3.703 1.00 0.00 H new ATOM 0 HB3 TRP A 48 10.980 1.509 4.308 1.00 0.00 H new ATOM 0 HD1 TRP A 48 11.351 1.598 0.652 1.00 0.00 H new ATOM 0 HE1 TRP A 48 11.005 3.971 -0.314 1.00 0.00 H new ATOM 0 HE3 TRP A 48 9.707 3.882 4.877 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 10.170 6.584 0.716 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 9.228 6.318 4.915 1.00 0.00 H new ATOM 0 HH2 TRP A 48 9.464 7.668 2.843 1.00 0.00 H new ATOM 545 N GLY A 49 11.812 -1.718 4.306 1.00 0.00 N ATOM 546 CA GLY A 49 12.038 -2.709 5.351 1.00 0.00 C ATOM 547 C GLY A 49 11.345 -4.057 5.102 1.00 0.00 C ATOM 548 O GLY A 49 11.478 -4.956 5.935 1.00 0.00 O ATOM 0 H GLY A 49 12.636 -1.568 3.724 1.00 0.00 H new ATOM 0 HA2 GLY A 49 13.110 -2.878 5.450 1.00 0.00 H new ATOM 0 HA3 GLY A 49 11.690 -2.304 6.301 1.00 0.00 H new ATOM 552 N CYS A 50 10.625 -4.218 3.978 1.00 0.00 N ATOM 553 CA CYS A 50 9.894 -5.412 3.556 1.00 0.00 C ATOM 554 C CYS A 50 9.024 -6.092 4.648 1.00 0.00 C ATOM 555 O CYS A 50 8.755 -7.297 4.611 1.00 0.00 O ATOM 556 CB CYS A 50 10.963 -6.276 2.869 1.00 0.00 C ATOM 557 SG CYS A 50 10.572 -7.887 2.132 1.00 0.00 S ATOM 0 H CYS A 50 10.536 -3.462 3.299 1.00 0.00 H new ATOM 0 HA CYS A 50 9.086 -5.178 2.863 1.00 0.00 H new ATOM 0 HB2 CYS A 50 11.399 -5.666 2.078 1.00 0.00 H new ATOM 0 HB3 CYS A 50 11.747 -6.450 3.606 1.00 0.00 H new ATOM 562 N GLY A 51 8.544 -5.298 5.615 1.00 0.00 N ATOM 563 CA GLY A 51 7.713 -5.719 6.756 1.00 0.00 C ATOM 564 C GLY A 51 7.316 -4.556 7.665 1.00 0.00 C ATOM 565 O GLY A 51 8.169 -4.109 8.464 1.00 0.00 O ATOM 0 H GLY A 51 8.733 -4.296 5.625 1.00 0.00 H new ATOM 0 HA2 GLY A 51 6.812 -6.205 6.383 1.00 0.00 H new ATOM 0 HA3 GLY A 51 8.257 -6.461 7.341 1.00 0.00 H new TER 569 GLY A 51