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 116:sc= 1.05 USER MOD Single : A 25 HIS : no HD1:sc= -0.0774 X(o=-0.077,f=-0.077) 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= 0.838 K(o=0.84,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 10 -6.081 -1.906 6.387 1.00 0.00 N ATOM 2 CA SER A 10 -7.478 -2.290 6.632 1.00 0.00 C ATOM 3 C SER A 10 -8.346 -1.896 5.437 1.00 0.00 C ATOM 4 O SER A 10 -8.747 -0.740 5.270 1.00 0.00 O ATOM 5 CB SER A 10 -8.000 -1.688 7.944 1.00 0.00 C ATOM 6 OG SER A 10 -9.278 -2.224 8.250 1.00 0.00 O ATOM 0 HA SER A 10 -7.529 -3.373 6.743 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.303 -1.902 8.754 1.00 0.00 H new ATOM 0 HB3 SER A 10 -8.063 -0.603 7.856 1.00 0.00 H new ATOM 0 HG SER A 10 -9.603 -1.836 9.089 1.00 0.00 H new ATOM 12 N CYS A 11 -8.526 -2.864 4.548 1.00 0.00 N ATOM 13 CA CYS A 11 -9.176 -2.802 3.246 1.00 0.00 C ATOM 14 C CYS A 11 -9.830 -4.194 3.012 1.00 0.00 C ATOM 15 O CYS A 11 -10.144 -4.861 4.010 1.00 0.00 O ATOM 16 CB CYS A 11 -8.064 -2.382 2.270 1.00 0.00 C ATOM 17 SG CYS A 11 -8.608 -1.180 1.022 1.00 0.00 S ATOM 0 H CYS A 11 -8.186 -3.806 4.741 1.00 0.00 H new ATOM 0 HA CYS A 11 -9.987 -2.083 3.128 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.237 -1.955 2.837 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.681 -3.269 1.765 1.00 0.00 H new ATOM 22 N PRO A 12 -10.057 -4.711 1.784 1.00 0.00 N ATOM 23 CA PRO A 12 -10.212 -6.158 1.625 1.00 0.00 C ATOM 24 C PRO A 12 -8.949 -6.914 2.098 1.00 0.00 C ATOM 25 O PRO A 12 -7.892 -6.295 2.279 1.00 0.00 O ATOM 26 CB PRO A 12 -10.492 -6.398 0.133 1.00 0.00 C ATOM 27 CG PRO A 12 -10.804 -5.016 -0.436 1.00 0.00 C ATOM 28 CD PRO A 12 -10.024 -4.078 0.478 1.00 0.00 C ATOM 0 HA PRO A 12 -11.029 -6.537 2.239 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.631 -6.844 -0.364 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.330 -7.081 -0.007 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.483 -4.926 -1.474 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.873 -4.803 -0.414 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.000 -3.948 0.128 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.479 -3.088 0.508 1.00 0.00 H new ATOM 36 N PRO A 13 -9.002 -8.246 2.283 1.00 0.00 N ATOM 37 CA PRO A 13 -7.824 -9.013 2.668 1.00 0.00 C ATOM 38 C PRO A 13 -6.773 -9.015 1.557 1.00 0.00 C ATOM 39 O PRO A 13 -7.064 -8.928 0.359 1.00 0.00 O ATOM 40 CB PRO A 13 -8.337 -10.412 3.018 1.00 0.00 C ATOM 41 CG PRO A 13 -9.571 -10.547 2.132 1.00 0.00 C ATOM 42 CD PRO A 13 -10.143 -9.130 2.098 1.00 0.00 C ATOM 0 HA PRO A 13 -7.311 -8.576 3.525 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.596 -11.181 2.801 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.586 -10.499 4.076 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.312 -10.899 1.134 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.286 -11.259 2.545 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -10.644 -8.931 1.150 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -10.883 -8.986 2.886 1.00 0.00 H new ATOM 50 N GLY A 14 -5.523 -9.080 2.000 1.00 0.00 N ATOM 51 CA GLY A 14 -4.334 -8.944 1.166 1.00 0.00 C ATOM 52 C GLY A 14 -4.190 -7.591 0.455 1.00 0.00 C ATOM 53 O GLY A 14 -3.510 -7.532 -0.568 1.00 0.00 O ATOM 0 H GLY A 14 -5.301 -9.234 2.984 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.453 -9.107 1.787 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.344 -9.733 0.414 1.00 0.00 H new ATOM 57 N GLN A 15 -4.805 -6.511 0.957 1.00 0.00 N ATOM 58 CA GLN A 15 -4.731 -5.144 0.440 1.00 0.00 C ATOM 59 C GLN A 15 -4.485 -4.156 1.590 1.00 0.00 C ATOM 60 O GLN A 15 -5.224 -4.126 2.577 1.00 0.00 O ATOM 61 CB GLN A 15 -5.998 -4.790 -0.352 1.00 0.00 C ATOM 62 CG GLN A 15 -5.810 -5.155 -1.831 1.00 0.00 C ATOM 63 CD GLN A 15 -7.128 -5.394 -2.540 1.00 0.00 C ATOM 64 OE1 GLN A 15 -7.615 -4.592 -3.327 1.00 0.00 O ATOM 65 NE2 GLN A 15 -7.731 -6.535 -2.301 1.00 0.00 N ATOM 0 H GLN A 15 -5.401 -6.576 1.782 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.890 -5.073 -0.249 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.855 -5.326 0.057 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.212 -3.726 -0.256 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.270 -4.353 -2.334 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.193 -6.050 -1.906 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.322 -7.200 -1.645 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -8.609 -6.756 -2.771 1.00 0.00 H new ATOM 74 N PHE A 16 -3.446 -3.336 1.446 1.00 0.00 N ATOM 75 CA PHE A 16 -3.057 -2.270 2.396 1.00 0.00 C ATOM 76 C PHE A 16 -3.021 -0.880 1.730 1.00 0.00 C ATOM 77 O PHE A 16 -2.977 -0.786 0.503 1.00 0.00 O ATOM 78 CB PHE A 16 -1.693 -2.614 3.029 1.00 0.00 C ATOM 79 CG PHE A 16 -0.503 -2.261 2.155 1.00 0.00 C ATOM 80 CD1 PHE A 16 -0.219 -3.044 1.030 1.00 0.00 C ATOM 81 CD2 PHE A 16 0.267 -1.110 2.409 1.00 0.00 C ATOM 82 CE1 PHE A 16 0.812 -2.686 0.155 1.00 0.00 C ATOM 83 CE2 PHE A 16 1.284 -0.728 1.515 1.00 0.00 C ATOM 84 CZ PHE A 16 1.555 -1.520 0.382 1.00 0.00 C ATOM 0 H PHE A 16 -2.823 -3.389 0.640 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.816 -2.221 3.177 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.602 -2.089 3.980 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.665 -3.681 3.251 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.801 -3.933 0.836 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.076 -0.519 3.292 1.00 0.00 H new ATOM 0 HE1 PHE A 16 1.036 -3.310 -0.698 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.855 0.170 1.697 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.333 -1.230 -0.309 1.00 0.00 H new ATOM 94 N ARG A 17 -2.994 0.209 2.513 1.00 0.00 N ATOM 95 CA ARG A 17 -2.803 1.585 2.011 1.00 0.00 C ATOM 96 C ARG A 17 -1.414 2.151 2.305 1.00 0.00 C ATOM 97 O ARG A 17 -0.816 1.876 3.345 1.00 0.00 O ATOM 98 CB ARG A 17 -3.924 2.509 2.500 1.00 0.00 C ATOM 99 CG ARG A 17 -4.006 2.714 4.026 1.00 0.00 C ATOM 100 CD ARG A 17 -5.166 3.643 4.426 1.00 0.00 C ATOM 101 NE ARG A 17 -6.481 3.144 3.977 1.00 0.00 N ATOM 102 CZ ARG A 17 -7.196 2.146 4.462 1.00 0.00 C ATOM 103 NH1 ARG A 17 -6.852 1.474 5.521 1.00 0.00 N ATOM 104 NH2 ARG A 17 -8.299 1.793 3.877 1.00 0.00 N ATOM 0 H ARG A 17 -3.105 0.162 3.526 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.864 1.532 0.924 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.798 3.483 2.028 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.877 2.108 2.154 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.132 1.748 4.514 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.066 3.133 4.386 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.177 3.757 5.510 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.995 4.633 4.003 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.893 3.637 3.185 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.993 1.710 6.018 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.441 0.711 5.854 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.614 2.287 3.042 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.851 1.022 4.252 1.00 0.00 H new ATOM 118 N CYS A 18 -0.925 2.953 1.364 1.00 0.00 N ATOM 119 CA CYS A 18 0.445 3.457 1.309 1.00 0.00 C ATOM 120 C CYS A 18 0.659 4.760 2.094 1.00 0.00 C ATOM 121 O CYS A 18 1.020 4.750 3.273 1.00 0.00 O ATOM 122 CB CYS A 18 0.821 3.612 -0.171 1.00 0.00 C ATOM 123 SG CYS A 18 1.439 2.094 -0.906 1.00 0.00 S ATOM 0 H CYS A 18 -1.496 3.284 0.586 1.00 0.00 H new ATOM 0 HA CYS A 18 1.102 2.740 1.802 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.053 3.948 -0.728 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.579 4.390 -0.267 1.00 0.00 H new ATOM 128 N SER A 19 0.461 5.882 1.404 1.00 0.00 N ATOM 129 CA SER A 19 0.986 7.215 1.765 1.00 0.00 C ATOM 130 C SER A 19 -0.106 8.232 2.095 1.00 0.00 C ATOM 131 O SER A 19 0.030 9.443 1.918 1.00 0.00 O ATOM 132 CB SER A 19 1.973 7.713 0.698 1.00 0.00 C ATOM 133 OG SER A 19 3.021 6.772 0.518 1.00 0.00 O ATOM 0 H SER A 19 -0.089 5.897 0.545 1.00 0.00 H new ATOM 0 HA SER A 19 1.538 7.102 2.698 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.450 7.870 -0.245 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.387 8.676 0.997 1.00 0.00 H new ATOM 0 HG SER A 19 2.982 6.409 -0.392 1.00 0.00 H new ATOM 139 N GLU A 20 -1.200 7.695 2.617 1.00 0.00 N ATOM 140 CA GLU A 20 -2.384 8.386 3.129 1.00 0.00 C ATOM 141 C GLU A 20 -2.904 7.670 4.402 1.00 0.00 C ATOM 142 O GLU A 20 -3.194 6.469 4.342 1.00 0.00 O ATOM 143 CB GLU A 20 -3.425 8.443 2.005 1.00 0.00 C ATOM 144 CG GLU A 20 -4.664 9.264 2.384 1.00 0.00 C ATOM 145 CD GLU A 20 -5.559 9.543 1.156 1.00 0.00 C ATOM 146 OE1 GLU A 20 -5.947 8.590 0.438 1.00 0.00 O ATOM 147 OE2 GLU A 20 -5.874 10.730 0.893 1.00 0.00 O ATOM 0 H GLU A 20 -1.294 6.683 2.702 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.150 9.408 3.427 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.968 8.874 1.114 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.731 7.429 1.748 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.239 8.729 3.140 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.353 10.209 2.830 1.00 0.00 H new ATOM 154 N PRO A 21 -2.964 8.349 5.567 1.00 0.00 N ATOM 155 CA PRO A 21 -3.302 7.732 6.858 1.00 0.00 C ATOM 156 C PRO A 21 -4.802 7.395 7.013 1.00 0.00 C ATOM 157 O PRO A 21 -5.627 7.842 6.208 1.00 0.00 O ATOM 158 CB PRO A 21 -2.853 8.762 7.904 1.00 0.00 C ATOM 159 CG PRO A 21 -3.045 10.095 7.186 1.00 0.00 C ATOM 160 CD PRO A 21 -2.635 9.754 5.756 1.00 0.00 C ATOM 0 HA PRO A 21 -2.806 6.767 6.965 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.454 8.703 8.811 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -1.815 8.610 8.199 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.077 10.442 7.242 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.421 10.880 7.612 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.167 10.379 5.038 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.570 9.929 5.603 1.00 0.00 H new ATOM 168 N PRO A 22 -5.185 6.638 8.066 1.00 0.00 N ATOM 169 CA PRO A 22 -6.581 6.406 8.444 1.00 0.00 C ATOM 170 C PRO A 22 -7.420 7.675 8.651 1.00 0.00 C ATOM 171 O PRO A 22 -6.921 8.800 8.735 1.00 0.00 O ATOM 172 CB PRO A 22 -6.544 5.579 9.730 1.00 0.00 C ATOM 173 CG PRO A 22 -5.221 4.842 9.617 1.00 0.00 C ATOM 174 CD PRO A 22 -4.312 5.870 8.945 1.00 0.00 C ATOM 0 HA PRO A 22 -7.077 5.895 7.619 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -6.581 6.210 10.618 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.387 4.890 9.793 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.840 4.544 10.594 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.314 3.934 9.021 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.832 6.513 9.683 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.516 5.383 8.381 1.00 0.00 H new ATOM 182 N GLY A 23 -8.736 7.472 8.716 1.00 0.00 N ATOM 183 CA GLY A 23 -9.766 8.522 8.638 1.00 0.00 C ATOM 184 C GLY A 23 -9.975 9.115 7.232 1.00 0.00 C ATOM 185 O GLY A 23 -10.979 9.786 6.987 1.00 0.00 O ATOM 0 H GLY A 23 -9.134 6.540 8.829 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -10.713 8.110 8.988 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.497 9.328 9.321 1.00 0.00 H new ATOM 189 N ALA A 24 -9.068 8.819 6.297 1.00 0.00 N ATOM 190 CA ALA A 24 -9.149 9.081 4.864 1.00 0.00 C ATOM 191 C ALA A 24 -8.890 7.761 4.112 1.00 0.00 C ATOM 192 O ALA A 24 -7.786 7.492 3.631 1.00 0.00 O ATOM 193 CB ALA A 24 -8.175 10.214 4.506 1.00 0.00 C ATOM 0 H ALA A 24 -8.194 8.355 6.544 1.00 0.00 H new ATOM 0 HA ALA A 24 -10.138 9.426 4.563 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.229 10.416 3.436 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.444 11.114 5.059 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.159 9.917 4.768 1.00 0.00 H new ATOM 199 N HIS A 25 -9.914 6.897 4.074 1.00 0.00 N ATOM 200 CA HIS A 25 -9.866 5.486 3.668 1.00 0.00 C ATOM 201 C HIS A 25 -9.199 5.218 2.313 1.00 0.00 C ATOM 202 O HIS A 25 -8.477 4.228 2.163 1.00 0.00 O ATOM 203 CB HIS A 25 -11.305 4.953 3.699 1.00 0.00 C ATOM 204 CG HIS A 25 -11.980 5.065 5.047 1.00 0.00 C ATOM 205 ND1 HIS A 25 -11.583 4.431 6.212 1.00 0.00 N ATOM 206 CD2 HIS A 25 -13.091 5.814 5.327 1.00 0.00 C ATOM 207 CE1 HIS A 25 -12.441 4.796 7.189 1.00 0.00 C ATOM 208 NE2 HIS A 25 -13.364 5.637 6.674 1.00 0.00 N ATOM 0 H HIS A 25 -10.856 7.183 4.343 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.223 4.959 4.373 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.897 5.496 2.963 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.299 3.906 3.394 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -13.648 6.425 4.632 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -12.396 4.468 8.217 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -14.131 6.068 7.189 1.00 0.00 H new ATOM 217 N GLY A 26 -9.410 6.124 1.364 1.00 0.00 N ATOM 218 CA GLY A 26 -8.699 6.216 0.086 1.00 0.00 C ATOM 219 C GLY A 26 -8.800 4.958 -0.781 1.00 0.00 C ATOM 220 O GLY A 26 -9.837 4.293 -0.835 1.00 0.00 O ATOM 0 H GLY A 26 -10.116 6.852 1.467 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -9.093 7.063 -0.476 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.647 6.425 0.282 1.00 0.00 H new ATOM 224 N GLU A 27 -7.714 4.655 -1.489 1.00 0.00 N ATOM 225 CA GLU A 27 -7.560 3.485 -2.359 1.00 0.00 C ATOM 226 C GLU A 27 -6.206 2.818 -2.137 1.00 0.00 C ATOM 227 O GLU A 27 -5.127 3.380 -2.346 1.00 0.00 O ATOM 228 CB GLU A 27 -7.798 3.886 -3.826 1.00 0.00 C ATOM 229 CG GLU A 27 -7.798 2.708 -4.810 1.00 0.00 C ATOM 230 CD GLU A 27 -9.002 1.769 -4.591 1.00 0.00 C ATOM 231 OE1 GLU A 27 -8.924 0.870 -3.719 1.00 0.00 O ATOM 232 OE2 GLU A 27 -10.034 1.923 -5.292 1.00 0.00 O ATOM 0 H GLU A 27 -6.880 5.242 -1.473 1.00 0.00 H new ATOM 0 HA GLU A 27 -8.313 2.740 -2.102 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -8.754 4.405 -3.898 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -7.027 4.595 -4.126 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -7.817 3.089 -5.831 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -6.873 2.143 -4.698 1.00 0.00 H new ATOM 239 N CYS A 28 -6.328 1.600 -1.635 1.00 0.00 N ATOM 240 CA CYS A 28 -5.312 0.649 -1.268 1.00 0.00 C ATOM 241 C CYS A 28 -4.595 0.028 -2.486 1.00 0.00 C ATOM 242 O CYS A 28 -4.892 0.328 -3.647 1.00 0.00 O ATOM 243 CB CYS A 28 -6.089 -0.414 -0.495 1.00 0.00 C ATOM 244 SG CYS A 28 -7.111 0.187 0.880 1.00 0.00 S ATOM 0 H CYS A 28 -7.257 1.217 -1.457 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.511 1.116 -0.694 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.734 -0.945 -1.195 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.378 -1.141 -0.102 1.00 0.00 H new ATOM 249 N TYR A 29 -3.677 -0.896 -2.209 1.00 0.00 N ATOM 250 CA TYR A 29 -2.907 -1.678 -3.176 1.00 0.00 C ATOM 251 C TYR A 29 -2.698 -3.097 -2.619 1.00 0.00 C ATOM 252 O TYR A 29 -2.762 -3.280 -1.397 1.00 0.00 O ATOM 253 CB TYR A 29 -1.547 -0.990 -3.429 1.00 0.00 C ATOM 254 CG TYR A 29 -1.589 0.450 -3.922 1.00 0.00 C ATOM 255 CD1 TYR A 29 -1.740 0.747 -5.293 1.00 0.00 C ATOM 256 CD2 TYR A 29 -1.447 1.505 -2.996 1.00 0.00 C ATOM 257 CE1 TYR A 29 -1.778 2.085 -5.731 1.00 0.00 C ATOM 258 CE2 TYR A 29 -1.490 2.844 -3.429 1.00 0.00 C ATOM 259 CZ TYR A 29 -1.660 3.139 -4.798 1.00 0.00 C ATOM 260 OH TYR A 29 -1.696 4.437 -5.211 1.00 0.00 O ATOM 0 H TYR A 29 -3.436 -1.133 -1.247 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.446 -1.741 -4.121 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.975 -1.015 -2.501 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.996 -1.583 -4.159 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.827 -0.056 -6.010 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.304 1.284 -1.948 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.898 2.305 -6.781 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.393 3.646 -2.712 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.602 5.030 -4.436 1.00 0.00 H new ATOM 270 N PRO A 30 -2.467 -4.124 -3.459 1.00 0.00 N ATOM 271 CA PRO A 30 -2.205 -5.473 -2.962 1.00 0.00 C ATOM 272 C PRO A 30 -0.968 -5.525 -2.066 1.00 0.00 C ATOM 273 O PRO A 30 0.017 -4.839 -2.311 1.00 0.00 O ATOM 274 CB PRO A 30 -2.000 -6.350 -4.199 1.00 0.00 C ATOM 275 CG PRO A 30 -2.606 -5.542 -5.346 1.00 0.00 C ATOM 276 CD PRO A 30 -2.387 -4.094 -4.912 1.00 0.00 C ATOM 0 HA PRO A 30 -3.038 -5.817 -2.349 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.943 -6.552 -4.371 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.495 -7.315 -4.088 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -2.112 -5.757 -6.294 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.664 -5.766 -5.480 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.418 -3.723 -5.247 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.145 -3.435 -5.336 1.00 0.00 H new ATOM 284 N GLN A 31 -0.961 -6.428 -1.091 1.00 0.00 N ATOM 285 CA GLN A 31 0.232 -6.791 -0.312 1.00 0.00 C ATOM 286 C GLN A 31 1.199 -7.698 -1.094 1.00 0.00 C ATOM 287 O GLN A 31 2.291 -8.018 -0.630 1.00 0.00 O ATOM 288 CB GLN A 31 -0.196 -7.465 1.004 1.00 0.00 C ATOM 289 CG GLN A 31 -0.952 -6.512 1.945 1.00 0.00 C ATOM 290 CD GLN A 31 -1.609 -7.217 3.133 1.00 0.00 C ATOM 291 OE1 GLN A 31 -2.759 -6.969 3.469 1.00 0.00 O ATOM 292 NE2 GLN A 31 -0.933 -8.117 3.816 1.00 0.00 N ATOM 0 H GLN A 31 -1.796 -6.941 -0.810 1.00 0.00 H new ATOM 0 HA GLN A 31 0.776 -5.871 -0.096 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -0.829 -8.323 0.778 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.688 -7.847 1.515 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -0.259 -5.758 2.319 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -1.719 -5.986 1.376 1.00 0.00 H new ATOM 0 HE21 GLN A 31 0.027 -8.340 3.554 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -1.370 -8.591 4.607 1.00 0.00 H new ATOM 301 N ASP A 32 0.840 -8.059 -2.325 1.00 0.00 N ATOM 302 CA ASP A 32 1.784 -8.473 -3.358 1.00 0.00 C ATOM 303 C ASP A 32 2.761 -7.349 -3.715 1.00 0.00 C ATOM 304 O ASP A 32 3.948 -7.565 -3.953 1.00 0.00 O ATOM 305 CB ASP A 32 0.977 -8.886 -4.592 1.00 0.00 C ATOM 306 CG ASP A 32 1.772 -9.808 -5.530 1.00 0.00 C ATOM 307 OD1 ASP A 32 2.069 -10.962 -5.136 1.00 0.00 O ATOM 308 OD2 ASP A 32 2.078 -9.392 -6.672 1.00 0.00 O ATOM 0 H ASP A 32 -0.131 -8.072 -2.636 1.00 0.00 H new ATOM 0 HA ASP A 32 2.381 -9.307 -2.989 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.066 -9.394 -4.274 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.671 -7.994 -5.138 1.00 0.00 H new ATOM 313 N TRP A 33 2.234 -6.127 -3.666 1.00 0.00 N ATOM 314 CA TRP A 33 2.917 -4.844 -3.751 1.00 0.00 C ATOM 315 C TRP A 33 3.279 -4.300 -2.371 1.00 0.00 C ATOM 316 O TRP A 33 3.143 -3.116 -2.080 1.00 0.00 O ATOM 317 CB TRP A 33 2.124 -3.826 -4.574 1.00 0.00 C ATOM 318 CG TRP A 33 1.596 -4.186 -5.938 1.00 0.00 C ATOM 319 CD1 TRP A 33 1.649 -5.391 -6.555 1.00 0.00 C ATOM 320 CD2 TRP A 33 0.872 -3.310 -6.856 1.00 0.00 C ATOM 321 NE1 TRP A 33 0.964 -5.336 -7.753 1.00 0.00 N ATOM 322 CE2 TRP A 33 0.441 -4.082 -7.977 1.00 0.00 C ATOM 323 CE3 TRP A 33 0.526 -1.940 -6.851 1.00 0.00 C ATOM 324 CZ2 TRP A 33 -0.340 -3.542 -9.009 1.00 0.00 C ATOM 325 CZ3 TRP A 33 -0.239 -1.382 -7.894 1.00 0.00 C ATOM 326 CH2 TRP A 33 -0.692 -2.183 -8.957 1.00 0.00 C ATOM 0 H TRP A 33 1.228 -6.002 -3.556 1.00 0.00 H new ATOM 0 HA TRP A 33 3.853 -5.019 -4.281 1.00 0.00 H new ATOM 0 HB2 TRP A 33 1.270 -3.520 -3.970 1.00 0.00 H new ATOM 0 HB3 TRP A 33 2.759 -2.948 -4.697 1.00 0.00 H new ATOM 0 HD1 TRP A 33 2.152 -6.265 -6.168 1.00 0.00 H new ATOM 0 HE1 TRP A 33 0.859 -6.125 -8.391 1.00 0.00 H new ATOM 0 HE3 TRP A 33 0.853 -1.312 -6.036 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -0.666 -4.162 -9.831 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -0.480 -0.329 -7.877 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -1.310 -1.754 -9.732 1.00 0.00 H new ATOM 337 N LEU A 34 3.769 -5.208 -1.539 1.00 0.00 N ATOM 338 CA LEU A 34 4.487 -4.991 -0.288 1.00 0.00 C ATOM 339 C LEU A 34 5.737 -5.894 -0.302 1.00 0.00 C ATOM 340 O LEU A 34 5.635 -7.117 -0.191 1.00 0.00 O ATOM 341 CB LEU A 34 3.519 -5.258 0.881 1.00 0.00 C ATOM 342 CG LEU A 34 4.059 -4.824 2.253 1.00 0.00 C ATOM 343 CD1 LEU A 34 4.029 -3.308 2.424 1.00 0.00 C ATOM 344 CD2 LEU A 34 3.200 -5.428 3.366 1.00 0.00 C ATOM 0 H LEU A 34 3.666 -6.203 -1.739 1.00 0.00 H new ATOM 0 HA LEU A 34 4.837 -3.966 -0.166 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.582 -4.736 0.689 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.290 -6.323 0.913 1.00 0.00 H new ATOM 0 HG LEU A 34 5.090 -5.174 2.312 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.419 -3.045 3.407 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.644 -2.843 1.653 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.003 -2.952 2.334 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.589 -5.116 4.335 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.171 -5.083 3.259 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.227 -6.515 3.297 1.00 0.00 H new ATOM 356 N CYS A 35 6.908 -5.289 -0.521 1.00 0.00 N ATOM 357 CA CYS A 35 8.172 -5.895 -0.919 1.00 0.00 C ATOM 358 C CYS A 35 8.023 -6.757 -2.183 1.00 0.00 C ATOM 359 O CYS A 35 8.162 -7.983 -2.172 1.00 0.00 O ATOM 360 CB CYS A 35 8.781 -6.560 0.291 1.00 0.00 C ATOM 361 SG CYS A 35 10.373 -7.380 0.125 1.00 0.00 S ATOM 0 H CYS A 35 6.998 -4.279 -0.414 1.00 0.00 H new ATOM 0 HA CYS A 35 8.892 -5.143 -1.243 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.880 -5.802 1.068 1.00 0.00 H new ATOM 0 HB3 CYS A 35 8.067 -7.298 0.655 1.00 0.00 H new ATOM 366 N ASP A 36 7.722 -6.083 -3.295 1.00 0.00 N ATOM 367 CA ASP A 36 7.710 -6.692 -4.635 1.00 0.00 C ATOM 368 C ASP A 36 9.125 -6.740 -5.247 1.00 0.00 C ATOM 369 O ASP A 36 9.358 -7.413 -6.254 1.00 0.00 O ATOM 370 CB ASP A 36 6.748 -5.901 -5.536 1.00 0.00 C ATOM 371 CG ASP A 36 6.504 -6.573 -6.902 1.00 0.00 C ATOM 372 OD1 ASP A 36 6.186 -7.786 -6.949 1.00 0.00 O ATOM 373 OD2 ASP A 36 6.594 -5.875 -7.940 1.00 0.00 O ATOM 0 H ASP A 36 7.478 -5.093 -3.295 1.00 0.00 H new ATOM 0 HA ASP A 36 7.366 -7.723 -4.552 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.794 -5.781 -5.022 1.00 0.00 H new ATOM 0 HB3 ASP A 36 7.151 -4.901 -5.697 1.00 0.00 H new ATOM 378 N GLY A 37 10.079 -6.015 -4.648 1.00 0.00 N ATOM 379 CA GLY A 37 11.400 -5.732 -5.224 1.00 0.00 C ATOM 380 C GLY A 37 11.428 -4.509 -6.149 1.00 0.00 C ATOM 381 O GLY A 37 12.418 -4.238 -6.834 1.00 0.00 O ATOM 0 H GLY A 37 9.950 -5.599 -3.726 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.113 -5.578 -4.414 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.736 -6.605 -5.783 1.00 0.00 H new ATOM 385 N HIS A 38 10.296 -3.812 -6.191 1.00 0.00 N ATOM 386 CA HIS A 38 9.922 -2.671 -7.009 1.00 0.00 C ATOM 387 C HIS A 38 8.976 -1.769 -6.193 1.00 0.00 C ATOM 388 O HIS A 38 7.955 -2.284 -5.727 1.00 0.00 O ATOM 389 CB HIS A 38 9.232 -3.242 -8.252 1.00 0.00 C ATOM 390 CG HIS A 38 8.398 -2.236 -9.004 1.00 0.00 C ATOM 391 ND1 HIS A 38 8.841 -1.256 -9.875 1.00 0.00 N ATOM 392 CD2 HIS A 38 7.066 -2.038 -8.779 1.00 0.00 C ATOM 393 CE1 HIS A 38 7.782 -0.463 -10.155 1.00 0.00 C ATOM 394 NE2 HIS A 38 6.688 -0.936 -9.519 1.00 0.00 N ATOM 0 H HIS A 38 9.526 -4.070 -5.573 1.00 0.00 H new ATOM 0 HA HIS A 38 10.777 -2.064 -7.307 1.00 0.00 H new ATOM 0 HB2 HIS A 38 9.990 -3.645 -8.923 1.00 0.00 H new ATOM 0 HB3 HIS A 38 8.596 -4.075 -7.952 1.00 0.00 H new ATOM 0 HD2 HIS A 38 6.428 -2.632 -8.142 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.807 0.412 -10.788 1.00 0.00 H new ATOM 0 HE2 HIS A 38 5.747 -0.547 -9.576 1.00 0.00 H new ATOM 403 N PRO A 39 9.273 -0.470 -5.987 1.00 0.00 N ATOM 404 CA PRO A 39 8.392 0.415 -5.237 1.00 0.00 C ATOM 405 C PRO A 39 7.136 0.752 -6.028 1.00 0.00 C ATOM 406 O PRO A 39 7.175 0.867 -7.254 1.00 0.00 O ATOM 407 CB PRO A 39 9.151 1.704 -4.987 1.00 0.00 C ATOM 408 CG PRO A 39 10.406 1.639 -5.866 1.00 0.00 C ATOM 409 CD PRO A 39 10.356 0.286 -6.585 1.00 0.00 C ATOM 0 HA PRO A 39 8.094 -0.078 -4.312 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.541 2.571 -5.243 1.00 0.00 H new ATOM 0 HB3 PRO A 39 9.417 1.801 -3.935 1.00 0.00 H new ATOM 0 HG2 PRO A 39 10.422 2.460 -6.583 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.309 1.725 -5.262 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.188 0.423 -7.653 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.302 -0.244 -6.477 1.00 0.00 H new ATOM 417 N ASP A 40 6.053 1.049 -5.325 1.00 0.00 N ATOM 418 CA ASP A 40 4.819 1.523 -5.953 1.00 0.00 C ATOM 419 C ASP A 40 4.034 2.460 -5.023 1.00 0.00 C ATOM 420 O ASP A 40 2.931 2.884 -5.367 1.00 0.00 O ATOM 421 CB ASP A 40 3.974 0.323 -6.439 1.00 0.00 C ATOM 422 CG ASP A 40 3.480 0.541 -7.881 1.00 0.00 C ATOM 423 OD1 ASP A 40 2.406 1.155 -8.084 1.00 0.00 O ATOM 424 OD2 ASP A 40 4.181 0.108 -8.830 1.00 0.00 O ATOM 0 H ASP A 40 6.000 0.970 -4.309 1.00 0.00 H new ATOM 0 HA ASP A 40 5.080 2.118 -6.828 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.569 -0.589 -6.389 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.120 0.183 -5.776 1.00 0.00 H new ATOM 429 N CYS A 41 4.586 2.808 -3.846 1.00 0.00 N ATOM 430 CA CYS A 41 3.778 3.431 -2.780 1.00 0.00 C ATOM 431 C CYS A 41 3.400 4.914 -2.976 1.00 0.00 C ATOM 432 O CYS A 41 3.016 5.612 -2.039 1.00 0.00 O ATOM 433 CB CYS A 41 4.355 3.149 -1.394 1.00 0.00 C ATOM 434 SG CYS A 41 3.367 2.112 -0.261 1.00 0.00 S ATOM 0 H CYS A 41 5.569 2.672 -3.611 1.00 0.00 H new ATOM 0 HA CYS A 41 2.814 2.929 -2.862 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.326 2.672 -1.525 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.534 4.106 -0.904 1.00 0.00 H new ATOM 439 N ASP A 42 3.669 5.425 -4.170 1.00 0.00 N ATOM 440 CA ASP A 42 3.994 6.813 -4.551 1.00 0.00 C ATOM 441 C ASP A 42 5.106 7.502 -3.726 1.00 0.00 C ATOM 442 O ASP A 42 5.576 8.591 -4.055 1.00 0.00 O ATOM 443 CB ASP A 42 2.702 7.639 -4.674 1.00 0.00 C ATOM 444 CG ASP A 42 2.907 8.967 -5.425 1.00 0.00 C ATOM 445 OD1 ASP A 42 3.302 8.937 -6.617 1.00 0.00 O ATOM 446 OD2 ASP A 42 2.626 10.047 -4.847 1.00 0.00 O ATOM 0 H ASP A 42 3.667 4.820 -4.991 1.00 0.00 H new ATOM 0 HA ASP A 42 4.464 6.755 -5.533 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.947 7.048 -5.192 1.00 0.00 H new ATOM 0 HB3 ASP A 42 2.314 7.848 -3.677 1.00 0.00 H new ATOM 451 N ASP A 43 5.611 6.796 -2.719 1.00 0.00 N ATOM 452 CA ASP A 43 6.819 7.044 -1.940 1.00 0.00 C ATOM 453 C ASP A 43 7.773 5.845 -1.937 1.00 0.00 C ATOM 454 O ASP A 43 8.880 5.906 -1.403 1.00 0.00 O ATOM 455 CB ASP A 43 6.417 7.465 -0.527 1.00 0.00 C ATOM 456 CG ASP A 43 7.429 8.350 0.219 1.00 0.00 C ATOM 457 OD1 ASP A 43 8.306 8.994 -0.407 1.00 0.00 O ATOM 458 OD2 ASP A 43 7.284 8.455 1.460 1.00 0.00 O ATOM 0 H ASP A 43 5.137 5.952 -2.397 1.00 0.00 H new ATOM 0 HA ASP A 43 7.379 7.853 -2.409 1.00 0.00 H new ATOM 0 HB2 ASP A 43 5.468 7.998 -0.583 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.243 6.566 0.064 1.00 0.00 H new ATOM 463 N GLY A 44 7.335 4.736 -2.540 1.00 0.00 N ATOM 464 CA GLY A 44 8.070 3.465 -2.484 1.00 0.00 C ATOM 465 C GLY A 44 8.147 2.826 -1.105 1.00 0.00 C ATOM 466 O GLY A 44 8.930 1.907 -0.895 1.00 0.00 O ATOM 0 H GLY A 44 6.469 4.691 -3.077 1.00 0.00 H new ATOM 0 HA2 GLY A 44 7.599 2.760 -3.169 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.084 3.633 -2.847 1.00 0.00 H new ATOM 470 N ARG A 45 7.307 3.277 -0.172 1.00 0.00 N ATOM 471 CA ARG A 45 7.258 2.804 1.221 1.00 0.00 C ATOM 472 C ARG A 45 6.583 1.445 1.358 1.00 0.00 C ATOM 473 O ARG A 45 6.417 0.942 2.468 1.00 0.00 O ATOM 474 CB ARG A 45 6.713 3.886 2.178 1.00 0.00 C ATOM 475 CG ARG A 45 5.215 4.204 2.041 1.00 0.00 C ATOM 476 CD ARG A 45 4.704 5.127 3.154 1.00 0.00 C ATOM 477 NE ARG A 45 5.313 6.470 3.098 1.00 0.00 N ATOM 478 CZ ARG A 45 5.213 7.429 3.998 1.00 0.00 C ATOM 479 NH1 ARG A 45 4.508 7.298 5.087 1.00 0.00 N ATOM 480 NH2 ARG A 45 5.833 8.555 3.813 1.00 0.00 N ATOM 0 H ARG A 45 6.619 4.004 -0.367 1.00 0.00 H new ATOM 0 HA ARG A 45 8.286 2.629 1.540 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.906 3.569 3.203 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.277 4.805 2.017 1.00 0.00 H new ATOM 0 HG2 ARG A 45 5.034 4.673 1.074 1.00 0.00 H new ATOM 0 HG3 ARG A 45 4.647 3.274 2.056 1.00 0.00 H new ATOM 0 HD2 ARG A 45 3.621 5.219 3.076 1.00 0.00 H new ATOM 0 HD3 ARG A 45 4.917 4.675 4.123 1.00 0.00 H new ATOM 0 HE ARG A 45 5.873 6.680 2.272 1.00 0.00 H new ATOM 0 HH11 ARG A 45 4.007 6.428 5.269 1.00 0.00 H new ATOM 0 HH12 ARG A 45 4.458 8.065 5.757 1.00 0.00 H new ATOM 0 HH21 ARG A 45 6.395 8.696 2.974 1.00 0.00 H new ATOM 0 HH22 ARG A 45 5.758 9.299 4.507 1.00 0.00 H new ATOM 494 N ASP A 46 6.242 0.829 0.227 1.00 0.00 N ATOM 495 CA ASP A 46 5.873 -0.562 0.149 1.00 0.00 C ATOM 496 C ASP A 46 7.096 -1.464 0.199 1.00 0.00 C ATOM 497 O ASP A 46 7.039 -2.598 0.675 1.00 0.00 O ATOM 498 CB ASP A 46 5.115 -0.854 -1.142 1.00 0.00 C ATOM 499 CG ASP A 46 5.868 -0.486 -2.424 1.00 0.00 C ATOM 500 OD1 ASP A 46 6.321 0.678 -2.547 1.00 0.00 O ATOM 501 OD2 ASP A 46 5.980 -1.353 -3.317 1.00 0.00 O ATOM 0 H ASP A 46 6.218 1.304 -0.675 1.00 0.00 H new ATOM 0 HA ASP A 46 5.235 -0.766 1.009 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.872 -1.916 -1.172 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.170 -0.311 -1.123 1.00 0.00 H new ATOM 506 N GLU A 47 8.212 -0.947 -0.302 1.00 0.00 N ATOM 507 CA GLU A 47 9.472 -1.668 -0.287 1.00 0.00 C ATOM 508 C GLU A 47 10.158 -1.622 1.075 1.00 0.00 C ATOM 509 O GLU A 47 10.865 -2.550 1.471 1.00 0.00 O ATOM 510 CB GLU A 47 10.400 -1.045 -1.324 1.00 0.00 C ATOM 511 CG GLU A 47 9.925 -1.372 -2.729 1.00 0.00 C ATOM 512 CD GLU A 47 10.439 -2.751 -3.150 1.00 0.00 C ATOM 513 OE1 GLU A 47 11.628 -2.862 -3.533 1.00 0.00 O ATOM 514 OE2 GLU A 47 9.660 -3.730 -3.083 1.00 0.00 O ATOM 0 H GLU A 47 8.266 -0.021 -0.727 1.00 0.00 H new ATOM 0 HA GLU A 47 9.259 -2.713 -0.513 1.00 0.00 H new ATOM 0 HB2 GLU A 47 10.434 0.036 -1.188 1.00 0.00 H new ATOM 0 HB3 GLU A 47 11.415 -1.416 -1.182 1.00 0.00 H new ATOM 0 HG2 GLU A 47 8.836 -1.354 -2.766 1.00 0.00 H new ATOM 0 HG3 GLU A 47 10.280 -0.614 -3.427 1.00 0.00 H new ATOM 521 N TRP A 48 9.967 -0.500 1.768 1.00 0.00 N ATOM 522 CA TRP A 48 10.767 -0.075 2.907 1.00 0.00 C ATOM 523 C TRP A 48 10.673 -1.045 4.076 1.00 0.00 C ATOM 524 O TRP A 48 9.646 -1.200 4.743 1.00 0.00 O ATOM 525 CB TRP A 48 10.402 1.324 3.379 1.00 0.00 C ATOM 526 CG TRP A 48 10.591 2.477 2.449 1.00 0.00 C ATOM 527 CD1 TRP A 48 10.994 2.465 1.157 1.00 0.00 C ATOM 528 CD2 TRP A 48 10.282 3.859 2.757 1.00 0.00 C ATOM 529 NE1 TRP A 48 10.850 3.735 0.622 1.00 0.00 N ATOM 530 CE2 TRP A 48 10.429 4.645 1.578 1.00 0.00 C ATOM 531 CE3 TRP A 48 9.827 4.490 3.928 1.00 0.00 C ATOM 532 CZ2 TRP A 48 10.125 6.017 1.572 1.00 0.00 C ATOM 533 CZ3 TRP A 48 9.546 5.870 3.940 1.00 0.00 C ATOM 534 CH2 TRP A 48 9.698 6.630 2.765 1.00 0.00 C ATOM 0 H TRP A 48 9.223 0.159 1.540 1.00 0.00 H new ATOM 0 HA TRP A 48 11.797 -0.063 2.549 1.00 0.00 H new ATOM 0 HB2 TRP A 48 9.353 1.308 3.673 1.00 0.00 H new ATOM 0 HB3 TRP A 48 10.982 1.529 4.279 1.00 0.00 H new ATOM 0 HD1 TRP A 48 11.369 1.602 0.627 1.00 0.00 H new ATOM 0 HE1 TRP A 48 11.031 3.970 -0.354 1.00 0.00 H new ATOM 0 HE3 TRP A 48 9.691 3.910 4.829 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 10.218 6.594 0.664 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 9.214 6.345 4.851 1.00 0.00 H new ATOM 0 HH2 TRP A 48 9.486 7.689 2.779 1.00 0.00 H new ATOM 545 N GLY A 49 11.800 -1.700 4.294 1.00 0.00 N ATOM 546 CA GLY A 49 12.021 -2.684 5.347 1.00 0.00 C ATOM 547 C GLY A 49 11.367 -4.047 5.085 1.00 0.00 C ATOM 548 O GLY A 49 11.534 -4.954 5.903 1.00 0.00 O ATOM 0 H GLY A 49 12.627 -1.555 3.715 1.00 0.00 H new ATOM 0 HA2 GLY A 49 13.094 -2.828 5.475 1.00 0.00 H new ATOM 0 HA3 GLY A 49 11.639 -2.285 6.287 1.00 0.00 H new ATOM 552 N CYS A 50 10.648 -4.216 3.961 1.00 0.00 N ATOM 553 CA CYS A 50 9.949 -5.425 3.526 1.00 0.00 C ATOM 554 C CYS A 50 9.099 -6.145 4.607 1.00 0.00 C ATOM 555 O CYS A 50 8.836 -7.350 4.533 1.00 0.00 O ATOM 556 CB CYS A 50 11.037 -6.250 2.822 1.00 0.00 C ATOM 557 SG CYS A 50 10.683 -7.862 2.067 1.00 0.00 S ATOM 0 H CYS A 50 10.536 -3.455 3.291 1.00 0.00 H new ATOM 0 HA CYS A 50 9.132 -5.202 2.840 1.00 0.00 H new ATOM 0 HB2 CYS A 50 11.451 -5.619 2.036 1.00 0.00 H new ATOM 0 HB3 CYS A 50 11.830 -6.412 3.552 1.00 0.00 H new ATOM 562 N GLY A 51 8.626 -5.388 5.605 1.00 0.00 N ATOM 563 CA GLY A 51 7.817 -5.846 6.747 1.00 0.00 C ATOM 564 C GLY A 51 7.471 -4.741 7.750 1.00 0.00 C ATOM 565 O GLY A 51 8.180 -3.710 7.792 1.00 0.00 O ATOM 0 H GLY A 51 8.806 -4.385 5.642 1.00 0.00 H new ATOM 0 HA2 GLY A 51 6.892 -6.284 6.371 1.00 0.00 H new ATOM 0 HA3 GLY A 51 8.356 -6.638 7.267 1.00 0.00 H new TER 569 GLY A 51