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= 0.847 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 114:sc= 1.16 USER MOD Single : A 25 HIS : no HD1:sc= -0.0493 X(o=-0.049,f=-0.049) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 38 HIS : no HD1:sc= 0.833 K(o=0.83,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 10 -7.079 -1.108 6.153 1.00 0.00 N ATOM 2 CA SER A 10 -8.500 -1.429 6.350 1.00 0.00 C ATOM 3 C SER A 10 -9.243 -1.410 5.016 1.00 0.00 C ATOM 4 O SER A 10 -9.793 -0.403 4.566 1.00 0.00 O ATOM 5 CB SER A 10 -9.151 -0.543 7.424 1.00 0.00 C ATOM 6 OG SER A 10 -8.978 0.848 7.179 1.00 0.00 O ATOM 0 HA SER A 10 -8.571 -2.445 6.739 1.00 0.00 H new ATOM 0 HB2 SER A 10 -10.216 -0.767 7.475 1.00 0.00 H new ATOM 0 HB3 SER A 10 -8.726 -0.790 8.397 1.00 0.00 H new ATOM 0 HG SER A 10 -9.413 1.362 7.891 1.00 0.00 H new ATOM 12 N CYS A 11 -9.156 -2.554 4.347 1.00 0.00 N ATOM 13 CA CYS A 11 -9.505 -2.821 2.966 1.00 0.00 C ATOM 14 C CYS A 11 -9.901 -4.314 2.870 1.00 0.00 C ATOM 15 O CYS A 11 -10.052 -4.960 3.920 1.00 0.00 O ATOM 16 CB CYS A 11 -8.262 -2.436 2.148 1.00 0.00 C ATOM 17 SG CYS A 11 -8.675 -1.401 0.719 1.00 0.00 S ATOM 0 H CYS A 11 -8.805 -3.395 4.806 1.00 0.00 H new ATOM 0 HA CYS A 11 -10.354 -2.254 2.583 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.558 -1.904 2.788 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.760 -3.341 1.806 1.00 0.00 H new ATOM 22 N PRO A 12 -10.084 -4.920 1.680 1.00 0.00 N ATOM 23 CA PRO A 12 -10.196 -6.373 1.603 1.00 0.00 C ATOM 24 C PRO A 12 -8.912 -7.070 2.107 1.00 0.00 C ATOM 25 O PRO A 12 -7.867 -6.419 2.237 1.00 0.00 O ATOM 26 CB PRO A 12 -10.485 -6.695 0.127 1.00 0.00 C ATOM 27 CG PRO A 12 -10.866 -5.353 -0.499 1.00 0.00 C ATOM 28 CD PRO A 12 -10.090 -4.348 0.345 1.00 0.00 C ATOM 0 HA PRO A 12 -10.993 -6.745 2.247 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.611 -7.126 -0.362 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.294 -7.420 0.031 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.581 -5.303 -1.550 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.940 -5.176 -0.451 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.077 -4.212 -0.033 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.568 -3.369 0.335 1.00 0.00 H new ATOM 36 N PRO A 13 -8.933 -8.388 2.374 1.00 0.00 N ATOM 37 CA PRO A 13 -7.732 -9.104 2.786 1.00 0.00 C ATOM 38 C PRO A 13 -6.699 -9.132 1.659 1.00 0.00 C ATOM 39 O PRO A 13 -7.009 -9.160 0.463 1.00 0.00 O ATOM 40 CB PRO A 13 -8.201 -10.496 3.212 1.00 0.00 C ATOM 41 CG PRO A 13 -9.439 -10.709 2.346 1.00 0.00 C ATOM 42 CD PRO A 13 -10.052 -9.310 2.252 1.00 0.00 C ATOM 0 HA PRO A 13 -7.223 -8.614 3.616 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.441 -11.255 3.026 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.438 -10.536 4.275 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.179 -11.100 1.363 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.129 -11.420 2.800 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -10.573 -9.172 1.304 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -10.783 -9.147 3.044 1.00 0.00 H new ATOM 50 N GLY A 14 -5.441 -9.087 2.082 1.00 0.00 N ATOM 51 CA GLY A 14 -4.279 -8.930 1.217 1.00 0.00 C ATOM 52 C GLY A 14 -4.173 -7.575 0.497 1.00 0.00 C ATOM 53 O GLY A 14 -3.502 -7.507 -0.532 1.00 0.00 O ATOM 0 H GLY A 14 -5.194 -9.161 3.069 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.379 -9.076 1.815 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.296 -9.721 0.467 1.00 0.00 H new ATOM 57 N GLN A 15 -4.808 -6.505 0.995 1.00 0.00 N ATOM 58 CA GLN A 15 -4.758 -5.137 0.474 1.00 0.00 C ATOM 59 C GLN A 15 -4.511 -4.140 1.617 1.00 0.00 C ATOM 60 O GLN A 15 -5.267 -4.085 2.588 1.00 0.00 O ATOM 61 CB GLN A 15 -6.034 -4.802 -0.315 1.00 0.00 C ATOM 62 CG GLN A 15 -5.834 -5.139 -1.798 1.00 0.00 C ATOM 63 CD GLN A 15 -7.152 -5.350 -2.516 1.00 0.00 C ATOM 64 OE1 GLN A 15 -7.694 -4.475 -3.180 1.00 0.00 O ATOM 65 NE2 GLN A 15 -7.701 -6.538 -2.416 1.00 0.00 N ATOM 0 H GLN A 15 -5.404 -6.578 1.820 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.923 -5.057 -0.222 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.877 -5.365 0.084 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.275 -3.745 -0.202 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.283 -4.333 -2.282 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.225 -6.039 -1.886 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.247 -7.265 -1.862 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -8.581 -6.735 -2.892 1.00 0.00 H new ATOM 74 N PHE A 16 -3.448 -3.347 1.486 1.00 0.00 N ATOM 75 CA PHE A 16 -3.046 -2.287 2.438 1.00 0.00 C ATOM 76 C PHE A 16 -3.024 -0.894 1.777 1.00 0.00 C ATOM 77 O PHE A 16 -3.042 -0.799 0.550 1.00 0.00 O ATOM 78 CB PHE A 16 -1.673 -2.631 3.049 1.00 0.00 C ATOM 79 CG PHE A 16 -0.491 -2.271 2.163 1.00 0.00 C ATOM 80 CD1 PHE A 16 -0.217 -3.041 1.025 1.00 0.00 C ATOM 81 CD2 PHE A 16 0.292 -1.131 2.426 1.00 0.00 C ATOM 82 CE1 PHE A 16 0.813 -2.680 0.150 1.00 0.00 C ATOM 83 CE2 PHE A 16 1.305 -0.742 1.529 1.00 0.00 C ATOM 84 CZ PHE A 16 1.566 -1.522 0.385 1.00 0.00 C ATOM 0 H PHE A 16 -2.815 -3.420 0.690 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.791 -2.245 3.233 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.571 -2.111 4.002 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.640 -3.699 3.264 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.807 -3.922 0.821 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.115 -0.552 3.320 1.00 0.00 H new ATOM 0 HE1 PHE A 16 1.029 -3.296 -0.710 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.881 0.152 1.717 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.342 -1.229 -0.307 1.00 0.00 H new ATOM 94 N ARG A 17 -2.943 0.197 2.557 1.00 0.00 N ATOM 95 CA ARG A 17 -2.746 1.566 2.036 1.00 0.00 C ATOM 96 C ARG A 17 -1.353 2.133 2.307 1.00 0.00 C ATOM 97 O ARG A 17 -0.726 1.839 3.325 1.00 0.00 O ATOM 98 CB ARG A 17 -3.857 2.506 2.518 1.00 0.00 C ATOM 99 CG ARG A 17 -3.856 2.817 4.027 1.00 0.00 C ATOM 100 CD ARG A 17 -4.970 3.805 4.404 1.00 0.00 C ATOM 101 NE ARG A 17 -6.318 3.259 4.149 1.00 0.00 N ATOM 102 CZ ARG A 17 -7.040 2.473 4.918 1.00 0.00 C ATOM 103 NH1 ARG A 17 -6.642 2.064 6.085 1.00 0.00 N ATOM 104 NH2 ARG A 17 -8.205 2.072 4.510 1.00 0.00 N ATOM 0 H ARG A 17 -3.012 0.157 3.574 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.815 1.492 0.951 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.776 3.446 1.971 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.820 2.067 2.256 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.984 1.892 4.589 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.889 3.232 4.312 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.880 4.064 5.459 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.841 4.727 3.837 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.745 3.526 3.262 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.731 2.352 6.443 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.240 1.455 6.643 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.555 2.366 3.598 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.770 1.462 5.101 1.00 0.00 H new ATOM 118 N CYS A 18 -0.898 2.966 1.376 1.00 0.00 N ATOM 119 CA CYS A 18 0.471 3.469 1.295 1.00 0.00 C ATOM 120 C CYS A 18 0.702 4.774 2.072 1.00 0.00 C ATOM 121 O CYS A 18 1.075 4.764 3.248 1.00 0.00 O ATOM 122 CB CYS A 18 0.823 3.610 -0.191 1.00 0.00 C ATOM 123 SG CYS A 18 1.457 2.087 -0.906 1.00 0.00 S ATOM 0 H CYS A 18 -1.494 3.323 0.629 1.00 0.00 H new ATOM 0 HA CYS A 18 1.136 2.756 1.782 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.064 3.922 -0.742 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.566 4.399 -0.310 1.00 0.00 H new ATOM 128 N SER A 19 0.505 5.894 1.381 1.00 0.00 N ATOM 129 CA SER A 19 1.037 7.227 1.735 1.00 0.00 C ATOM 130 C SER A 19 -0.054 8.256 2.029 1.00 0.00 C ATOM 131 O SER A 19 0.088 9.462 1.824 1.00 0.00 O ATOM 132 CB SER A 19 2.051 7.705 0.684 1.00 0.00 C ATOM 133 OG SER A 19 3.093 6.754 0.535 1.00 0.00 O ATOM 0 H SER A 19 -0.049 5.909 0.525 1.00 0.00 H new ATOM 0 HA SER A 19 1.571 7.120 2.679 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.550 7.857 -0.272 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.468 8.667 0.982 1.00 0.00 H new ATOM 0 HG SER A 19 3.055 6.365 -0.364 1.00 0.00 H new ATOM 139 N GLU A 20 -1.152 7.733 2.557 1.00 0.00 N ATOM 140 CA GLU A 20 -2.332 8.433 3.062 1.00 0.00 C ATOM 141 C GLU A 20 -2.803 7.771 4.381 1.00 0.00 C ATOM 142 O GLU A 20 -2.997 6.549 4.408 1.00 0.00 O ATOM 143 CB GLU A 20 -3.398 8.421 1.960 1.00 0.00 C ATOM 144 CG GLU A 20 -4.678 9.180 2.336 1.00 0.00 C ATOM 145 CD GLU A 20 -5.609 9.359 1.117 1.00 0.00 C ATOM 146 OE1 GLU A 20 -5.929 8.362 0.426 1.00 0.00 O ATOM 147 OE2 GLU A 20 -6.023 10.510 0.835 1.00 0.00 O ATOM 0 H GLU A 20 -1.251 6.722 2.652 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.113 9.473 3.304 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.978 8.860 1.055 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.654 7.388 1.725 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.205 8.639 3.122 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.417 10.157 2.742 1.00 0.00 H new ATOM 154 N PRO A 21 -2.931 8.528 5.492 1.00 0.00 N ATOM 155 CA PRO A 21 -3.228 7.988 6.826 1.00 0.00 C ATOM 156 C PRO A 21 -4.674 7.470 6.978 1.00 0.00 C ATOM 157 O PRO A 21 -5.535 7.771 6.142 1.00 0.00 O ATOM 158 CB PRO A 21 -2.947 9.156 7.786 1.00 0.00 C ATOM 159 CG PRO A 21 -3.236 10.392 6.940 1.00 0.00 C ATOM 160 CD PRO A 21 -2.730 9.967 5.567 1.00 0.00 C ATOM 0 HA PRO A 21 -2.616 7.110 7.031 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.588 9.114 8.667 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -1.916 9.145 8.141 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.298 10.636 6.925 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.712 11.272 7.313 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.276 10.479 4.775 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.677 10.221 5.444 1.00 0.00 H new ATOM 168 N PRO A 22 -4.986 6.730 8.065 1.00 0.00 N ATOM 169 CA PRO A 22 -6.356 6.335 8.389 1.00 0.00 C ATOM 170 C PRO A 22 -7.245 7.542 8.743 1.00 0.00 C ATOM 171 O PRO A 22 -6.787 8.678 8.891 1.00 0.00 O ATOM 172 CB PRO A 22 -6.237 5.336 9.544 1.00 0.00 C ATOM 173 CG PRO A 22 -4.966 5.790 10.248 1.00 0.00 C ATOM 174 CD PRO A 22 -4.072 6.236 9.090 1.00 0.00 C ATOM 0 HA PRO A 22 -6.850 5.882 7.529 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.103 5.376 10.205 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -6.157 4.310 9.185 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.160 6.605 10.945 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.511 4.982 10.821 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.378 7.015 9.406 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.472 5.407 8.715 1.00 0.00 H new ATOM 182 N GLY A 23 -8.553 7.293 8.820 1.00 0.00 N ATOM 183 CA GLY A 23 -9.607 8.320 8.788 1.00 0.00 C ATOM 184 C GLY A 23 -9.873 8.920 7.395 1.00 0.00 C ATOM 185 O GLY A 23 -10.862 9.630 7.203 1.00 0.00 O ATOM 0 H GLY A 23 -8.923 6.347 8.909 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -10.532 7.884 9.165 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.333 9.125 9.470 1.00 0.00 H new ATOM 189 N ALA A 24 -9.027 8.592 6.415 1.00 0.00 N ATOM 190 CA ALA A 24 -9.169 8.858 4.986 1.00 0.00 C ATOM 191 C ALA A 24 -8.910 7.548 4.215 1.00 0.00 C ATOM 192 O ALA A 24 -7.813 7.301 3.709 1.00 0.00 O ATOM 193 CB ALA A 24 -8.228 10.009 4.592 1.00 0.00 C ATOM 0 H ALA A 24 -8.159 8.096 6.618 1.00 0.00 H new ATOM 0 HA ALA A 24 -10.177 9.184 4.730 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.329 10.213 3.526 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.489 10.903 5.159 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.198 9.728 4.812 1.00 0.00 H new ATOM 199 N HIS A 25 -9.919 6.665 4.192 1.00 0.00 N ATOM 200 CA HIS A 25 -9.836 5.255 3.788 1.00 0.00 C ATOM 201 C HIS A 25 -9.184 5.004 2.421 1.00 0.00 C ATOM 202 O HIS A 25 -8.415 4.049 2.275 1.00 0.00 O ATOM 203 CB HIS A 25 -11.252 4.665 3.861 1.00 0.00 C ATOM 204 CG HIS A 25 -11.860 4.697 5.245 1.00 0.00 C ATOM 205 ND1 HIS A 25 -11.387 4.017 6.355 1.00 0.00 N ATOM 206 CD2 HIS A 25 -12.978 5.395 5.615 1.00 0.00 C ATOM 207 CE1 HIS A 25 -12.204 4.307 7.388 1.00 0.00 C ATOM 208 NE2 HIS A 25 -13.177 5.144 6.964 1.00 0.00 N ATOM 0 H HIS A 25 -10.864 6.930 4.469 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.161 4.752 4.480 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.899 5.215 3.178 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.223 3.633 3.512 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -13.587 6.020 4.979 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -12.098 3.930 8.395 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -13.929 5.526 7.538 1.00 0.00 H new ATOM 217 N GLY A 26 -9.453 5.889 1.466 1.00 0.00 N ATOM 218 CA GLY A 26 -8.740 6.023 0.192 1.00 0.00 C ATOM 219 C GLY A 26 -8.750 4.768 -0.688 1.00 0.00 C ATOM 220 O GLY A 26 -9.685 3.964 -0.665 1.00 0.00 O ATOM 0 H GLY A 26 -10.210 6.566 1.560 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -9.181 6.846 -0.370 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.705 6.296 0.398 1.00 0.00 H new ATOM 224 N GLU A 27 -7.700 4.629 -1.498 1.00 0.00 N ATOM 225 CA GLU A 27 -7.461 3.506 -2.414 1.00 0.00 C ATOM 226 C GLU A 27 -6.120 2.837 -2.126 1.00 0.00 C ATOM 227 O GLU A 27 -5.028 3.358 -2.371 1.00 0.00 O ATOM 228 CB GLU A 27 -7.580 3.946 -3.883 1.00 0.00 C ATOM 229 CG GLU A 27 -9.012 4.348 -4.263 1.00 0.00 C ATOM 230 CD GLU A 27 -9.102 4.711 -5.758 1.00 0.00 C ATOM 231 OE1 GLU A 27 -9.331 3.805 -6.597 1.00 0.00 O ATOM 232 OE2 GLU A 27 -8.953 5.908 -6.110 1.00 0.00 O ATOM 0 H GLU A 27 -6.957 5.327 -1.537 1.00 0.00 H new ATOM 0 HA GLU A 27 -8.238 2.761 -2.240 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -6.910 4.787 -4.062 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -7.251 3.133 -4.530 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -9.695 3.528 -4.042 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -9.328 5.198 -3.658 1.00 0.00 H new ATOM 239 N CYS A 28 -6.271 1.651 -1.555 1.00 0.00 N ATOM 240 CA CYS A 28 -5.293 0.647 -1.213 1.00 0.00 C ATOM 241 C CYS A 28 -4.567 0.055 -2.441 1.00 0.00 C ATOM 242 O CYS A 28 -4.876 0.366 -3.598 1.00 0.00 O ATOM 243 CB CYS A 28 -6.129 -0.438 -0.535 1.00 0.00 C ATOM 244 SG CYS A 28 -7.311 0.102 0.729 1.00 0.00 S ATOM 0 H CYS A 28 -7.205 1.338 -1.290 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.499 1.065 -0.594 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.681 -0.973 -1.308 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.447 -1.154 -0.077 1.00 0.00 H new ATOM 249 N TYR A 29 -3.650 -0.874 -2.178 1.00 0.00 N ATOM 250 CA TYR A 29 -2.898 -1.663 -3.153 1.00 0.00 C ATOM 251 C TYR A 29 -2.692 -3.083 -2.595 1.00 0.00 C ATOM 252 O TYR A 29 -2.754 -3.267 -1.373 1.00 0.00 O ATOM 253 CB TYR A 29 -1.540 -0.983 -3.426 1.00 0.00 C ATOM 254 CG TYR A 29 -1.584 0.444 -3.960 1.00 0.00 C ATOM 255 CD1 TYR A 29 -1.711 0.695 -5.343 1.00 0.00 C ATOM 256 CD2 TYR A 29 -1.464 1.527 -3.065 1.00 0.00 C ATOM 257 CE1 TYR A 29 -1.740 2.018 -5.825 1.00 0.00 C ATOM 258 CE2 TYR A 29 -1.496 2.853 -3.543 1.00 0.00 C ATOM 259 CZ TYR A 29 -1.636 3.102 -4.925 1.00 0.00 C ATOM 260 OH TYR A 29 -1.662 4.386 -5.381 1.00 0.00 O ATOM 0 H TYR A 29 -3.396 -1.111 -1.219 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.448 -1.727 -4.092 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.968 -0.982 -2.498 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.990 -1.596 -4.139 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.786 -0.131 -6.035 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.347 1.340 -2.008 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.842 2.204 -6.884 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.413 3.678 -2.851 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.580 5.004 -4.624 1.00 0.00 H new ATOM 270 N PRO A 30 -2.462 -4.112 -3.434 1.00 0.00 N ATOM 271 CA PRO A 30 -2.200 -5.462 -2.936 1.00 0.00 C ATOM 272 C PRO A 30 -0.956 -5.516 -2.049 1.00 0.00 C ATOM 273 O PRO A 30 0.031 -4.839 -2.310 1.00 0.00 O ATOM 274 CB PRO A 30 -2.006 -6.341 -4.171 1.00 0.00 C ATOM 275 CG PRO A 30 -2.607 -5.531 -5.320 1.00 0.00 C ATOM 276 CD PRO A 30 -2.381 -4.084 -4.887 1.00 0.00 C ATOM 0 HA PRO A 30 -3.030 -5.803 -2.317 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.951 -6.553 -4.345 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.509 -7.301 -4.057 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -2.113 -5.749 -6.267 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.666 -5.750 -5.455 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.410 -3.718 -5.222 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.135 -3.422 -5.312 1.00 0.00 H new ATOM 284 N GLN A 31 -0.945 -6.410 -1.068 1.00 0.00 N ATOM 285 CA GLN A 31 0.254 -6.773 -0.294 1.00 0.00 C ATOM 286 C GLN A 31 1.214 -7.687 -1.077 1.00 0.00 C ATOM 287 O GLN A 31 2.308 -8.006 -0.617 1.00 0.00 O ATOM 288 CB GLN A 31 -0.161 -7.439 1.029 1.00 0.00 C ATOM 289 CG GLN A 31 -0.931 -6.489 1.963 1.00 0.00 C ATOM 290 CD GLN A 31 -1.576 -7.192 3.159 1.00 0.00 C ATOM 291 OE1 GLN A 31 -2.728 -6.956 3.496 1.00 0.00 O ATOM 292 NE2 GLN A 31 -0.885 -8.077 3.849 1.00 0.00 N ATOM 0 H GLN A 31 -1.781 -6.917 -0.776 1.00 0.00 H new ATOM 0 HA GLN A 31 0.798 -5.851 -0.088 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -0.781 -8.309 0.813 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.730 -7.802 1.542 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -0.249 -5.721 2.329 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -1.706 -5.980 1.390 1.00 0.00 H new ATOM 0 HE21 GLN A 31 0.077 -8.290 3.586 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -1.313 -8.549 4.646 1.00 0.00 H new ATOM 301 N ASP A 32 0.848 -8.054 -2.303 1.00 0.00 N ATOM 302 CA ASP A 32 1.790 -8.475 -3.337 1.00 0.00 C ATOM 303 C ASP A 32 2.770 -7.355 -3.701 1.00 0.00 C ATOM 304 O ASP A 32 3.955 -7.575 -3.941 1.00 0.00 O ATOM 305 CB ASP A 32 0.978 -8.887 -4.568 1.00 0.00 C ATOM 306 CG ASP A 32 1.780 -9.776 -5.530 1.00 0.00 C ATOM 307 OD1 ASP A 32 2.142 -10.914 -5.144 1.00 0.00 O ATOM 308 OD2 ASP A 32 2.028 -9.350 -6.684 1.00 0.00 O ATOM 0 H ASP A 32 -0.125 -8.067 -2.610 1.00 0.00 H new ATOM 0 HA ASP A 32 2.386 -9.309 -2.966 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.083 -9.419 -4.247 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.645 -7.993 -5.096 1.00 0.00 H new ATOM 313 N TRP A 33 2.245 -6.134 -3.654 1.00 0.00 N ATOM 314 CA TRP A 33 2.928 -4.852 -3.749 1.00 0.00 C ATOM 315 C TRP A 33 3.292 -4.302 -2.371 1.00 0.00 C ATOM 316 O TRP A 33 3.155 -3.117 -2.083 1.00 0.00 O ATOM 317 CB TRP A 33 2.133 -3.840 -4.576 1.00 0.00 C ATOM 318 CG TRP A 33 1.594 -4.210 -5.935 1.00 0.00 C ATOM 319 CD1 TRP A 33 1.632 -5.424 -6.538 1.00 0.00 C ATOM 320 CD2 TRP A 33 0.872 -3.341 -6.860 1.00 0.00 C ATOM 321 NE1 TRP A 33 0.939 -5.378 -7.733 1.00 0.00 N ATOM 322 CE2 TRP A 33 0.427 -4.122 -7.968 1.00 0.00 C ATOM 323 CE3 TRP A 33 0.541 -1.967 -6.871 1.00 0.00 C ATOM 324 CZ2 TRP A 33 -0.356 -3.589 -9.002 1.00 0.00 C ATOM 325 CZ3 TRP A 33 -0.222 -1.415 -7.918 1.00 0.00 C ATOM 326 CH2 TRP A 33 -0.693 -2.226 -8.967 1.00 0.00 C ATOM 0 H TRP A 33 1.239 -6.008 -3.538 1.00 0.00 H new ATOM 0 HA TRP A 33 3.863 -5.028 -4.281 1.00 0.00 H new ATOM 0 HB2 TRP A 33 1.284 -3.526 -3.969 1.00 0.00 H new ATOM 0 HB3 TRP A 33 2.769 -2.965 -4.711 1.00 0.00 H new ATOM 0 HD1 TRP A 33 2.130 -6.297 -6.143 1.00 0.00 H new ATOM 0 HE1 TRP A 33 0.822 -6.173 -8.361 1.00 0.00 H new ATOM 0 HE3 TRP A 33 0.878 -1.332 -6.065 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -0.695 -4.217 -9.813 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -0.448 -0.359 -7.916 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -1.312 -1.801 -9.743 1.00 0.00 H new ATOM 337 N LEU A 34 3.786 -5.208 -1.538 1.00 0.00 N ATOM 338 CA LEU A 34 4.514 -4.989 -0.294 1.00 0.00 C ATOM 339 C LEU A 34 5.761 -5.894 -0.315 1.00 0.00 C ATOM 340 O LEU A 34 5.656 -7.117 -0.209 1.00 0.00 O ATOM 341 CB LEU A 34 3.554 -5.254 0.884 1.00 0.00 C ATOM 342 CG LEU A 34 4.111 -4.816 2.248 1.00 0.00 C ATOM 343 CD1 LEU A 34 4.063 -3.299 2.416 1.00 0.00 C ATOM 344 CD2 LEU A 34 3.282 -5.434 3.374 1.00 0.00 C ATOM 0 H LEU A 34 3.678 -6.203 -1.732 1.00 0.00 H new ATOM 0 HA LEU A 34 4.866 -3.964 -0.178 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.615 -4.731 0.700 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.324 -6.319 0.921 1.00 0.00 H new ATOM 0 HG LEU A 34 5.147 -5.153 2.293 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.465 -3.028 3.392 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.659 -2.827 1.635 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.031 -2.957 2.341 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.684 -5.118 4.337 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.247 -5.104 3.287 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.324 -6.521 3.302 1.00 0.00 H new ATOM 356 N CYS A 35 6.934 -5.292 -0.529 1.00 0.00 N ATOM 357 CA CYS A 35 8.197 -5.902 -0.924 1.00 0.00 C ATOM 358 C CYS A 35 8.048 -6.770 -2.184 1.00 0.00 C ATOM 359 O CYS A 35 8.191 -7.996 -2.170 1.00 0.00 O ATOM 360 CB CYS A 35 8.803 -6.564 0.292 1.00 0.00 C ATOM 361 SG CYS A 35 10.383 -7.408 0.131 1.00 0.00 S ATOM 0 H CYS A 35 7.027 -4.282 -0.420 1.00 0.00 H new ATOM 0 HA CYS A 35 8.918 -5.153 -1.252 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.916 -5.799 1.061 1.00 0.00 H new ATOM 0 HB3 CYS A 35 8.080 -7.289 0.667 1.00 0.00 H new ATOM 366 N ASP A 36 7.746 -6.099 -3.298 1.00 0.00 N ATOM 367 CA ASP A 36 7.739 -6.711 -4.636 1.00 0.00 C ATOM 368 C ASP A 36 9.154 -6.750 -5.250 1.00 0.00 C ATOM 369 O ASP A 36 9.391 -7.423 -6.256 1.00 0.00 O ATOM 370 CB ASP A 36 6.771 -5.930 -5.539 1.00 0.00 C ATOM 371 CG ASP A 36 6.526 -6.612 -6.900 1.00 0.00 C ATOM 372 OD1 ASP A 36 6.213 -7.827 -6.937 1.00 0.00 O ATOM 373 OD2 ASP A 36 6.610 -5.921 -7.944 1.00 0.00 O ATOM 0 H ASP A 36 7.497 -5.110 -3.301 1.00 0.00 H new ATOM 0 HA ASP A 36 7.403 -7.744 -4.549 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.818 -5.811 -5.023 1.00 0.00 H new ATOM 0 HB3 ASP A 36 7.169 -4.929 -5.708 1.00 0.00 H new ATOM 378 N GLY A 37 10.104 -6.018 -4.653 1.00 0.00 N ATOM 379 CA GLY A 37 11.422 -5.726 -5.232 1.00 0.00 C ATOM 380 C GLY A 37 11.437 -4.507 -6.162 1.00 0.00 C ATOM 381 O GLY A 37 12.420 -4.236 -6.858 1.00 0.00 O ATOM 0 H GLY A 37 9.974 -5.602 -3.731 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.135 -5.563 -4.424 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.765 -6.599 -5.788 1.00 0.00 H new ATOM 385 N HIS A 38 10.302 -3.814 -6.198 1.00 0.00 N ATOM 386 CA HIS A 38 9.915 -2.680 -7.019 1.00 0.00 C ATOM 387 C HIS A 38 8.970 -1.778 -6.200 1.00 0.00 C ATOM 388 O HIS A 38 7.966 -2.299 -5.709 1.00 0.00 O ATOM 389 CB HIS A 38 9.217 -3.264 -8.252 1.00 0.00 C ATOM 390 CG HIS A 38 8.362 -2.274 -9.001 1.00 0.00 C ATOM 391 ND1 HIS A 38 8.783 -1.301 -9.891 1.00 0.00 N ATOM 392 CD2 HIS A 38 7.034 -2.086 -8.758 1.00 0.00 C ATOM 393 CE1 HIS A 38 7.712 -0.522 -10.162 1.00 0.00 C ATOM 394 NE2 HIS A 38 6.632 -0.998 -9.506 1.00 0.00 N ATOM 0 H HIS A 38 9.539 -4.071 -5.571 1.00 0.00 H new ATOM 0 HA HIS A 38 10.764 -2.070 -7.328 1.00 0.00 H new ATOM 0 HB2 HIS A 38 9.972 -3.662 -8.930 1.00 0.00 H new ATOM 0 HB3 HIS A 38 8.595 -4.103 -7.941 1.00 0.00 H new ATOM 0 HD2 HIS A 38 6.412 -2.678 -8.103 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.719 0.347 -10.804 1.00 0.00 H new ATOM 0 HE2 HIS A 38 5.686 -0.620 -9.555 1.00 0.00 H new ATOM 403 N PRO A 39 9.254 -0.471 -6.022 1.00 0.00 N ATOM 404 CA PRO A 39 8.375 0.414 -5.268 1.00 0.00 C ATOM 405 C PRO A 39 7.106 0.730 -6.043 1.00 0.00 C ATOM 406 O PRO A 39 7.123 0.826 -7.272 1.00 0.00 O ATOM 407 CB PRO A 39 9.125 1.718 -5.054 1.00 0.00 C ATOM 408 CG PRO A 39 10.327 1.676 -6.004 1.00 0.00 C ATOM 409 CD PRO A 39 10.316 0.286 -6.654 1.00 0.00 C ATOM 0 HA PRO A 39 8.098 -0.071 -4.332 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.487 2.575 -5.270 1.00 0.00 H new ATOM 0 HB3 PRO A 39 9.450 1.816 -4.018 1.00 0.00 H new ATOM 0 HG2 PRO A 39 10.253 2.459 -6.759 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.257 1.844 -5.461 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.147 0.364 -7.728 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.277 -0.211 -6.518 1.00 0.00 H new ATOM 417 N ASP A 40 6.034 1.040 -5.327 1.00 0.00 N ATOM 418 CA ASP A 40 4.797 1.523 -5.943 1.00 0.00 C ATOM 419 C ASP A 40 4.034 2.475 -5.011 1.00 0.00 C ATOM 420 O ASP A 40 2.933 2.912 -5.347 1.00 0.00 O ATOM 421 CB ASP A 40 3.933 0.330 -6.409 1.00 0.00 C ATOM 422 CG ASP A 40 3.449 0.528 -7.858 1.00 0.00 C ATOM 423 OD1 ASP A 40 2.407 1.189 -8.078 1.00 0.00 O ATOM 424 OD2 ASP A 40 4.127 0.032 -8.794 1.00 0.00 O ATOM 0 H ASP A 40 5.993 0.966 -4.311 1.00 0.00 H new ATOM 0 HA ASP A 40 5.054 2.109 -6.826 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.511 -0.591 -6.338 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.074 0.219 -5.747 1.00 0.00 H new ATOM 429 N CYS A 41 4.600 2.820 -3.840 1.00 0.00 N ATOM 430 CA CYS A 41 3.798 3.437 -2.765 1.00 0.00 C ATOM 431 C CYS A 41 3.422 4.921 -2.945 1.00 0.00 C ATOM 432 O CYS A 41 3.048 5.611 -1.998 1.00 0.00 O ATOM 433 CB CYS A 41 4.381 3.141 -1.384 1.00 0.00 C ATOM 434 SG CYS A 41 3.379 2.129 -0.238 1.00 0.00 S ATOM 0 H CYS A 41 5.586 2.687 -3.616 1.00 0.00 H new ATOM 0 HA CYS A 41 2.832 2.939 -2.849 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.339 2.640 -1.525 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.589 4.093 -0.896 1.00 0.00 H new ATOM 439 N ASP A 42 3.682 5.443 -4.136 1.00 0.00 N ATOM 440 CA ASP A 42 3.997 6.837 -4.504 1.00 0.00 C ATOM 441 C ASP A 42 5.118 7.518 -3.683 1.00 0.00 C ATOM 442 O ASP A 42 5.581 8.614 -4.004 1.00 0.00 O ATOM 443 CB ASP A 42 2.702 7.661 -4.599 1.00 0.00 C ATOM 444 CG ASP A 42 2.893 9.001 -5.331 1.00 0.00 C ATOM 445 OD1 ASP A 42 3.278 8.991 -6.526 1.00 0.00 O ATOM 446 OD2 ASP A 42 2.608 10.069 -4.735 1.00 0.00 O ATOM 0 H ASP A 42 3.680 4.846 -4.963 1.00 0.00 H new ATOM 0 HA ASP A 42 4.453 6.794 -5.493 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.943 7.075 -5.117 1.00 0.00 H new ATOM 0 HB3 ASP A 42 2.326 7.853 -3.594 1.00 0.00 H new ATOM 451 N ASP A 43 5.636 6.799 -2.693 1.00 0.00 N ATOM 452 CA ASP A 43 6.851 7.041 -1.922 1.00 0.00 C ATOM 453 C ASP A 43 7.806 5.842 -1.941 1.00 0.00 C ATOM 454 O ASP A 43 8.916 5.896 -1.414 1.00 0.00 O ATOM 455 CB ASP A 43 6.457 7.442 -0.501 1.00 0.00 C ATOM 456 CG ASP A 43 7.467 8.326 0.250 1.00 0.00 C ATOM 457 OD1 ASP A 43 8.351 8.964 -0.372 1.00 0.00 O ATOM 458 OD2 ASP A 43 7.312 8.436 1.490 1.00 0.00 O ATOM 0 H ASP A 43 5.169 5.948 -2.379 1.00 0.00 H new ATOM 0 HA ASP A 43 7.407 7.856 -2.385 1.00 0.00 H new ATOM 0 HB2 ASP A 43 5.503 7.968 -0.544 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.294 6.534 0.080 1.00 0.00 H new ATOM 463 N GLY A 44 7.363 4.738 -2.551 1.00 0.00 N ATOM 464 CA GLY A 44 8.092 3.463 -2.501 1.00 0.00 C ATOM 465 C GLY A 44 8.172 2.824 -1.122 1.00 0.00 C ATOM 466 O GLY A 44 8.956 1.904 -0.916 1.00 0.00 O ATOM 0 H GLY A 44 6.497 4.700 -3.089 1.00 0.00 H new ATOM 0 HA2 GLY A 44 7.614 2.761 -3.184 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.105 3.626 -2.869 1.00 0.00 H new ATOM 470 N ARG A 45 7.339 3.275 -0.184 1.00 0.00 N ATOM 471 CA ARG A 45 7.301 2.803 1.209 1.00 0.00 C ATOM 472 C ARG A 45 6.628 1.443 1.352 1.00 0.00 C ATOM 473 O ARG A 45 6.477 0.938 2.463 1.00 0.00 O ATOM 474 CB ARG A 45 6.760 3.883 2.172 1.00 0.00 C ATOM 475 CG ARG A 45 5.256 4.181 2.060 1.00 0.00 C ATOM 476 CD ARG A 45 4.751 5.095 3.183 1.00 0.00 C ATOM 477 NE ARG A 45 5.334 6.447 3.115 1.00 0.00 N ATOM 478 CZ ARG A 45 5.210 7.414 4.004 1.00 0.00 C ATOM 479 NH1 ARG A 45 4.498 7.281 5.089 1.00 0.00 N ATOM 480 NH2 ARG A 45 5.812 8.549 3.813 1.00 0.00 N ATOM 0 H ARG A 45 6.649 4.002 -0.374 1.00 0.00 H new ATOM 0 HA ARG A 45 8.332 2.631 1.518 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.975 3.573 3.195 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.309 4.808 1.997 1.00 0.00 H new ATOM 0 HG2 ARG A 45 5.053 4.649 1.097 1.00 0.00 H new ATOM 0 HG3 ARG A 45 4.701 3.243 2.082 1.00 0.00 H new ATOM 0 HD2 ARG A 45 3.665 5.168 3.127 1.00 0.00 H new ATOM 0 HD3 ARG A 45 4.991 4.647 4.147 1.00 0.00 H new ATOM 0 HE ARG A 45 5.895 6.658 2.290 1.00 0.00 H new ATOM 0 HH11 ARG A 45 4.011 6.404 5.275 1.00 0.00 H new ATOM 0 HH12 ARG A 45 4.428 8.054 5.751 1.00 0.00 H new ATOM 0 HH21 ARG A 45 6.379 8.691 2.977 1.00 0.00 H new ATOM 0 HH22 ARG A 45 5.718 9.298 4.499 1.00 0.00 H new ATOM 494 N ASP A 46 6.271 0.831 0.224 1.00 0.00 N ATOM 495 CA ASP A 46 5.897 -0.558 0.147 1.00 0.00 C ATOM 496 C ASP A 46 7.117 -1.464 0.184 1.00 0.00 C ATOM 497 O ASP A 46 7.060 -2.601 0.653 1.00 0.00 O ATOM 498 CB ASP A 46 5.124 -0.842 -1.138 1.00 0.00 C ATOM 499 CG ASP A 46 5.878 -0.488 -2.424 1.00 0.00 C ATOM 500 OD1 ASP A 46 6.338 0.674 -2.554 1.00 0.00 O ATOM 501 OD2 ASP A 46 5.984 -1.361 -3.310 1.00 0.00 O ATOM 0 H ASP A 46 6.237 1.309 -0.676 1.00 0.00 H new ATOM 0 HA ASP A 46 5.267 -0.764 1.013 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.863 -1.900 -1.164 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.188 -0.284 -1.115 1.00 0.00 H new ATOM 506 N GLU A 47 8.233 -0.947 -0.320 1.00 0.00 N ATOM 507 CA GLU A 47 9.493 -1.668 -0.312 1.00 0.00 C ATOM 508 C GLU A 47 10.185 -1.627 1.048 1.00 0.00 C ATOM 509 O GLU A 47 10.894 -2.557 1.438 1.00 0.00 O ATOM 510 CB GLU A 47 10.417 -1.043 -1.350 1.00 0.00 C ATOM 511 CG GLU A 47 9.938 -1.368 -2.755 1.00 0.00 C ATOM 512 CD GLU A 47 10.460 -2.745 -3.174 1.00 0.00 C ATOM 513 OE1 GLU A 47 11.646 -2.846 -3.568 1.00 0.00 O ATOM 514 OE2 GLU A 47 9.690 -3.730 -3.091 1.00 0.00 O ATOM 0 H GLU A 47 8.286 -0.020 -0.743 1.00 0.00 H new ATOM 0 HA GLU A 47 9.279 -2.712 -0.540 1.00 0.00 H new ATOM 0 HB2 GLU A 47 10.450 0.038 -1.212 1.00 0.00 H new ATOM 0 HB3 GLU A 47 11.433 -1.413 -1.211 1.00 0.00 H new ATOM 0 HG2 GLU A 47 8.849 -1.356 -2.790 1.00 0.00 H new ATOM 0 HG3 GLU A 47 10.288 -0.608 -3.454 1.00 0.00 H new ATOM 521 N TRP A 48 10.001 -0.505 1.743 1.00 0.00 N ATOM 522 CA TRP A 48 10.814 -0.081 2.873 1.00 0.00 C ATOM 523 C TRP A 48 10.741 -1.052 4.042 1.00 0.00 C ATOM 524 O TRP A 48 9.725 -1.214 4.725 1.00 0.00 O ATOM 525 CB TRP A 48 10.453 1.317 3.351 1.00 0.00 C ATOM 526 CG TRP A 48 10.638 2.471 2.421 1.00 0.00 C ATOM 527 CD1 TRP A 48 11.029 2.462 1.126 1.00 0.00 C ATOM 528 CD2 TRP A 48 10.336 3.854 2.734 1.00 0.00 C ATOM 529 NE1 TRP A 48 10.886 3.733 0.596 1.00 0.00 N ATOM 530 CE2 TRP A 48 10.478 4.642 1.557 1.00 0.00 C ATOM 531 CE3 TRP A 48 9.893 4.484 3.911 1.00 0.00 C ATOM 532 CZ2 TRP A 48 10.181 6.015 1.556 1.00 0.00 C ATOM 533 CZ3 TRP A 48 9.618 5.865 3.928 1.00 0.00 C ATOM 534 CH2 TRP A 48 9.764 6.627 2.754 1.00 0.00 C ATOM 0 H TRP A 48 9.254 0.154 1.524 1.00 0.00 H new ATOM 0 HA TRP A 48 11.839 -0.068 2.501 1.00 0.00 H new ATOM 0 HB2 TRP A 48 9.405 1.302 3.652 1.00 0.00 H new ATOM 0 HB3 TRP A 48 11.039 1.520 4.247 1.00 0.00 H new ATOM 0 HD1 TRP A 48 11.395 1.599 0.590 1.00 0.00 H new ATOM 0 HE1 TRP A 48 11.060 3.970 -0.381 1.00 0.00 H new ATOM 0 HE3 TRP A 48 9.762 3.902 4.812 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 10.271 6.594 0.649 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 9.295 6.340 4.843 1.00 0.00 H new ATOM 0 HH2 TRP A 48 9.555 7.686 2.772 1.00 0.00 H new ATOM 545 N GLY A 49 11.875 -1.702 4.242 1.00 0.00 N ATOM 546 CA GLY A 49 12.116 -2.684 5.292 1.00 0.00 C ATOM 547 C GLY A 49 11.443 -4.042 5.050 1.00 0.00 C ATOM 548 O GLY A 49 11.600 -4.939 5.881 1.00 0.00 O ATOM 0 H GLY A 49 12.693 -1.554 3.650 1.00 0.00 H new ATOM 0 HA2 GLY A 49 13.191 -2.836 5.392 1.00 0.00 H new ATOM 0 HA3 GLY A 49 11.762 -2.280 6.240 1.00 0.00 H new ATOM 552 N CYS A 50 10.715 -4.216 3.933 1.00 0.00 N ATOM 553 CA CYS A 50 9.996 -5.422 3.522 1.00 0.00 C ATOM 554 C CYS A 50 9.161 -6.115 4.632 1.00 0.00 C ATOM 555 O CYS A 50 8.938 -7.331 4.619 1.00 0.00 O ATOM 556 CB CYS A 50 11.068 -6.267 2.816 1.00 0.00 C ATOM 557 SG CYS A 50 10.683 -7.879 2.078 1.00 0.00 S ATOM 0 H CYS A 50 10.610 -3.464 3.252 1.00 0.00 H new ATOM 0 HA CYS A 50 9.172 -5.204 2.843 1.00 0.00 H new ATOM 0 HB2 CYS A 50 11.484 -5.648 2.021 1.00 0.00 H new ATOM 0 HB3 CYS A 50 11.865 -6.434 3.540 1.00 0.00 H new ATOM 562 N GLY A 51 8.664 -5.323 5.590 1.00 0.00 N ATOM 563 CA GLY A 51 7.867 -5.752 6.753 1.00 0.00 C ATOM 564 C GLY A 51 7.338 -4.581 7.581 1.00 0.00 C ATOM 565 O GLY A 51 8.163 -3.855 8.177 1.00 0.00 O ATOM 0 H GLY A 51 8.813 -4.314 5.577 1.00 0.00 H new ATOM 0 HA2 GLY A 51 7.027 -6.354 6.408 1.00 0.00 H new ATOM 0 HA3 GLY A 51 8.478 -6.392 7.389 1.00 0.00 H new TER 569 GLY A 51