USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 452 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 Set 1.1: A 27 CYS SG : rot -53:sc= 1.05 USER MOD Set 1.2: A 30 CYS SG : rot 49:sc= -0.66! USER MOD Set 1.3: A 33 CYS SG : rot -114:sc= 1.24 USER MOD Set 1.4: A 49 CYS SG : rot 38:sc= 0.667 USER MOD Set 2.1: A 15 CYS SG : rot 180:sc= 2.33 USER MOD Set 2.2: A 18 CYS SG : rot -53:sc= 0.431 USER MOD Set 2.3: A 21 CYS SG : rot 143:sc= 0.0271 USER MOD Set 2.4: A 54 CYS SG : rot 37:sc= 0.732 USER MOD Single : A 1 GLY N :NH3+ -112:sc= 0.134 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 9 MET CE :methyl -163:sc= -0.0606 (180deg=-0.436) USER MOD Single : A 11 LYS NZ :NH3+ 169:sc= -0.0128 (180deg=-0.162) USER MOD Single : A 22 GLN : amide:sc= 0.645 K(o=0.64,f=-4.9!) USER MOD Single : A 24 THR OG1 : rot 90:sc= 1.12 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc=-0.00271 USER MOD Single : A 36 GLN : amide:sc= -1.54 K(o=-1.5,f=-2.8!) USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0.0377 USER MOD Single : A 47 CYS SG : rot 150:sc= -0.277 USER MOD Single : A 48 LYS NZ :NH3+ -117:sc= -0.247 (180deg=-1.67) USER MOD Single : A 61 SER OG : rot -159:sc= -2.17! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.926 12.611 -17.862 1.00 17.98 N ATOM 2 CA GLY A 1 -18.053 12.425 -18.807 1.00 17.73 C ATOM 3 C GLY A 1 -18.658 11.043 -18.682 1.00 17.26 C ATOM 4 O GLY A 1 -18.177 10.236 -17.887 1.00 17.17 O ATOM 0 H1 GLY A 1 -17.193 13.307 -17.136 1.00 17.98 H new ATOM 0 H2 GLY A 1 -16.702 11.704 -17.406 1.00 17.98 H new ATOM 0 H3 GLY A 1 -16.092 12.953 -18.380 1.00 17.98 H new ATOM 0 HA2 GLY A 1 -18.818 13.177 -18.615 1.00 17.73 H new ATOM 0 HA3 GLY A 1 -17.703 12.579 -19.828 1.00 17.73 H new ATOM 10 N PRO A 2 -19.717 10.736 -19.448 1.00 17.10 N ATOM 11 CA PRO A 2 -20.380 9.427 -19.394 1.00 16.81 C ATOM 12 C PRO A 2 -19.465 8.304 -19.867 1.00 16.40 C ATOM 13 O PRO A 2 -19.243 7.325 -19.154 1.00 16.23 O ATOM 14 CB PRO A 2 -21.575 9.577 -20.344 1.00 16.96 C ATOM 15 CG PRO A 2 -21.731 11.045 -20.558 1.00 17.19 C ATOM 16 CD PRO A 2 -20.357 11.632 -20.419 1.00 17.34 C ATOM 0 HA PRO A 2 -20.667 9.161 -18.377 1.00 16.81 H new ATOM 0 HB2 PRO A 2 -21.395 9.060 -21.286 1.00 16.96 H new ATOM 0 HB3 PRO A 2 -22.477 9.145 -19.911 1.00 16.96 H new ATOM 0 HG2 PRO A 2 -22.146 11.254 -21.544 1.00 17.19 H new ATOM 0 HG3 PRO A 2 -22.415 11.475 -19.826 1.00 17.19 H new ATOM 0 HD2 PRO A 2 -19.824 11.644 -21.370 1.00 17.34 H new ATOM 0 HD3 PRO A 2 -20.391 12.660 -20.059 1.00 17.34 H new ATOM 24 N LEU A 3 -18.931 8.455 -21.070 1.00 16.40 N ATOM 25 CA LEU A 3 -18.007 7.478 -21.621 1.00 16.19 C ATOM 26 C LEU A 3 -16.621 7.681 -21.028 1.00 15.68 C ATOM 27 O LEU A 3 -16.256 8.796 -20.651 1.00 15.79 O ATOM 28 CB LEU A 3 -17.942 7.571 -23.155 1.00 16.65 C ATOM 29 CG LEU A 3 -17.282 8.829 -23.741 1.00 17.01 C ATOM 30 CD1 LEU A 3 -16.985 8.626 -25.218 1.00 17.40 C ATOM 31 CD2 LEU A 3 -18.167 10.054 -23.560 1.00 17.47 C ATOM 0 H LEU A 3 -19.123 9.247 -21.683 1.00 16.40 H new ATOM 0 HA LEU A 3 -18.371 6.485 -21.359 1.00 16.19 H new ATOM 0 HB2 LEU A 3 -17.403 6.699 -23.527 1.00 16.65 H new ATOM 0 HB3 LEU A 3 -18.958 7.507 -23.544 1.00 16.65 H new ATOM 0 HG LEU A 3 -16.350 8.997 -23.202 1.00 17.01 H new ATOM 0 HD11 LEU A 3 -16.518 9.524 -25.622 1.00 17.40 H new ATOM 0 HD12 LEU A 3 -16.310 7.779 -25.340 1.00 17.40 H new ATOM 0 HD13 LEU A 3 -17.914 8.429 -25.752 1.00 17.40 H new ATOM 0 HD21 LEU A 3 -17.671 10.927 -23.985 1.00 17.47 H new ATOM 0 HD22 LEU A 3 -19.118 9.894 -24.067 1.00 17.47 H new ATOM 0 HD23 LEU A 3 -18.346 10.220 -22.498 1.00 17.47 H new ATOM 43 N GLY A 4 -15.859 6.604 -20.936 1.00 15.28 N ATOM 44 CA GLY A 4 -14.525 6.687 -20.381 1.00 14.93 C ATOM 45 C GLY A 4 -14.512 6.403 -18.895 1.00 14.11 C ATOM 46 O GLY A 4 -13.936 7.165 -18.117 1.00 13.97 O ATOM 0 H GLY A 4 -16.141 5.671 -21.236 1.00 15.28 H new ATOM 0 HA2 GLY A 4 -13.875 5.977 -20.892 1.00 14.93 H new ATOM 0 HA3 GLY A 4 -14.117 7.681 -20.564 1.00 14.93 H new ATOM 50 N SER A 5 -15.162 5.317 -18.499 1.00 13.75 N ATOM 51 CA SER A 5 -15.191 4.903 -17.106 1.00 13.10 C ATOM 52 C SER A 5 -13.820 4.388 -16.676 1.00 12.39 C ATOM 53 O SER A 5 -13.509 3.207 -16.829 1.00 12.20 O ATOM 54 CB SER A 5 -16.250 3.814 -16.899 1.00 13.37 C ATOM 55 OG SER A 5 -17.533 4.260 -17.306 1.00 13.77 O ATOM 0 H SER A 5 -15.679 4.704 -19.129 1.00 13.75 H new ATOM 0 HA SER A 5 -15.448 5.767 -16.493 1.00 13.10 H new ATOM 0 HB2 SER A 5 -15.975 2.924 -17.465 1.00 13.37 H new ATOM 0 HB3 SER A 5 -16.279 3.527 -15.848 1.00 13.37 H new ATOM 0 HG SER A 5 -18.188 3.545 -17.164 1.00 13.77 H new ATOM 61 N GLU A 6 -12.999 5.283 -16.155 1.00 12.18 N ATOM 62 CA GLU A 6 -11.656 4.932 -15.727 1.00 11.72 C ATOM 63 C GLU A 6 -11.686 4.371 -14.312 1.00 10.78 C ATOM 64 O GLU A 6 -11.360 5.062 -13.347 1.00 10.60 O ATOM 65 CB GLU A 6 -10.748 6.157 -15.798 1.00 12.11 C ATOM 66 CG GLU A 6 -10.736 6.813 -17.168 1.00 12.47 C ATOM 67 CD GLU A 6 -9.988 8.125 -17.176 1.00 12.75 C ATOM 68 OE1 GLU A 6 -10.557 9.139 -16.716 1.00 12.91 O ATOM 69 OE2 GLU A 6 -8.835 8.154 -17.644 1.00 12.98 O ATOM 0 H GLU A 6 -13.241 6.264 -16.018 1.00 12.18 H new ATOM 0 HA GLU A 6 -11.260 4.166 -16.394 1.00 11.72 H new ATOM 0 HB2 GLU A 6 -11.073 6.886 -15.056 1.00 12.11 H new ATOM 0 HB3 GLU A 6 -9.732 5.864 -15.533 1.00 12.11 H new ATOM 0 HG2 GLU A 6 -10.279 6.134 -17.888 1.00 12.47 H new ATOM 0 HG3 GLU A 6 -11.762 6.982 -17.495 1.00 12.47 H new ATOM 76 N GLN A 7 -12.101 3.119 -14.201 1.00 10.39 N ATOM 77 CA GLN A 7 -12.196 2.452 -12.914 1.00 9.65 C ATOM 78 C GLN A 7 -10.821 1.983 -12.458 1.00 9.04 C ATOM 79 O GLN A 7 -10.408 0.856 -12.742 1.00 9.07 O ATOM 80 CB GLN A 7 -13.161 1.267 -13.001 1.00 9.91 C ATOM 81 CG GLN A 7 -14.552 1.656 -13.474 1.00 10.36 C ATOM 82 CD GLN A 7 -15.512 0.484 -13.506 1.00 10.71 C ATOM 83 OE1 GLN A 7 -15.113 -0.661 -13.725 1.00 10.95 O ATOM 84 NE2 GLN A 7 -16.787 0.764 -13.298 1.00 10.97 N ATOM 0 H GLN A 7 -12.379 2.541 -14.994 1.00 10.39 H new ATOM 0 HA GLN A 7 -12.581 3.161 -12.181 1.00 9.65 H new ATOM 0 HB2 GLN A 7 -12.749 0.521 -13.681 1.00 9.91 H new ATOM 0 HB3 GLN A 7 -13.237 0.797 -12.021 1.00 9.91 H new ATOM 0 HG2 GLN A 7 -14.951 2.429 -12.817 1.00 10.36 H new ATOM 0 HG3 GLN A 7 -14.483 2.090 -14.471 1.00 10.36 H new ATOM 0 HE21 GLN A 7 -17.075 1.726 -13.120 1.00 10.97 H new ATOM 0 HE22 GLN A 7 -17.482 0.018 -13.315 1.00 10.97 H new ATOM 93 N ARG A 8 -10.113 2.859 -11.756 1.00 8.75 N ATOM 94 CA ARG A 8 -8.764 2.562 -11.294 1.00 8.41 C ATOM 95 C ARG A 8 -8.800 1.626 -10.090 1.00 7.82 C ATOM 96 O ARG A 8 -7.778 1.058 -9.700 1.00 7.93 O ATOM 97 CB ARG A 8 -8.024 3.859 -10.949 1.00 8.81 C ATOM 98 CG ARG A 8 -8.013 4.865 -12.093 1.00 9.15 C ATOM 99 CD ARG A 8 -7.232 6.123 -11.740 1.00 9.67 C ATOM 100 NE ARG A 8 -7.305 7.126 -12.804 1.00 10.26 N ATOM 101 CZ ARG A 8 -6.276 7.875 -13.206 1.00 10.93 C ATOM 102 NH1 ARG A 8 -5.076 7.733 -12.654 1.00 11.11 N ATOM 103 NH2 ARG A 8 -6.447 8.764 -14.173 1.00 11.60 N ATOM 0 H ARG A 8 -10.453 3.784 -11.494 1.00 8.75 H new ATOM 0 HA ARG A 8 -8.226 2.059 -12.097 1.00 8.41 H new ATOM 0 HB2 ARG A 8 -8.491 4.316 -10.077 1.00 8.81 H new ATOM 0 HB3 ARG A 8 -6.997 3.621 -10.673 1.00 8.81 H new ATOM 0 HG2 ARG A 8 -7.575 4.403 -12.978 1.00 9.15 H new ATOM 0 HG3 ARG A 8 -9.038 5.134 -12.348 1.00 9.15 H new ATOM 0 HD2 ARG A 8 -7.623 6.546 -10.815 1.00 9.67 H new ATOM 0 HD3 ARG A 8 -6.189 5.864 -11.556 1.00 9.67 H new ATOM 0 HE ARG A 8 -8.203 7.261 -13.269 1.00 10.26 H new ATOM 0 HH11 ARG A 8 -4.933 7.046 -11.914 1.00 11.11 H new ATOM 0 HH12 ARG A 8 -4.298 8.311 -12.970 1.00 11.11 H new ATOM 0 HH21 ARG A 8 -7.363 8.875 -14.608 1.00 11.60 H new ATOM 0 HH22 ARG A 8 -5.663 9.338 -14.483 1.00 11.60 H new ATOM 117 N MET A 9 -9.998 1.469 -9.520 1.00 7.48 N ATOM 118 CA MET A 9 -10.239 0.540 -8.415 1.00 7.21 C ATOM 119 C MET A 9 -9.486 0.967 -7.159 1.00 6.19 C ATOM 120 O MET A 9 -9.045 2.112 -7.053 1.00 6.29 O ATOM 121 CB MET A 9 -9.848 -0.890 -8.815 1.00 8.00 C ATOM 122 CG MET A 9 -10.641 -1.432 -9.993 1.00 8.69 C ATOM 123 SD MET A 9 -12.406 -1.579 -9.647 1.00 9.57 S ATOM 124 CE MET A 9 -12.400 -2.864 -8.397 1.00 10.21 C ATOM 0 H MET A 9 -10.828 1.984 -9.813 1.00 7.48 H new ATOM 0 HA MET A 9 -11.305 0.559 -8.191 1.00 7.21 H new ATOM 0 HB2 MET A 9 -8.787 -0.912 -9.062 1.00 8.00 H new ATOM 0 HB3 MET A 9 -9.990 -1.549 -7.959 1.00 8.00 H new ATOM 0 HG2 MET A 9 -10.498 -0.777 -10.852 1.00 8.69 H new ATOM 0 HG3 MET A 9 -10.248 -2.410 -10.269 1.00 8.69 H new ATOM 0 HE1 MET A 9 -13.403 -3.280 -8.298 1.00 10.21 H new ATOM 0 HE2 MET A 9 -11.707 -3.653 -8.690 1.00 10.21 H new ATOM 0 HE3 MET A 9 -12.086 -2.442 -7.442 1.00 10.21 H new ATOM 134 N PHE A 10 -9.377 0.044 -6.201 1.00 5.50 N ATOM 135 CA PHE A 10 -8.670 0.284 -4.942 1.00 4.63 C ATOM 136 C PHE A 10 -9.349 1.379 -4.122 1.00 4.67 C ATOM 137 O PHE A 10 -8.730 1.989 -3.248 1.00 4.98 O ATOM 138 CB PHE A 10 -7.200 0.639 -5.190 1.00 4.51 C ATOM 139 CG PHE A 10 -6.408 -0.469 -5.827 1.00 4.90 C ATOM 140 CD1 PHE A 10 -5.880 -1.491 -5.056 1.00 5.06 C ATOM 141 CD2 PHE A 10 -6.191 -0.485 -7.195 1.00 5.56 C ATOM 142 CE1 PHE A 10 -5.153 -2.511 -5.638 1.00 5.85 C ATOM 143 CE2 PHE A 10 -5.462 -1.502 -7.783 1.00 6.28 C ATOM 144 CZ PHE A 10 -4.943 -2.515 -7.003 1.00 6.41 C ATOM 0 H PHE A 10 -9.777 -0.891 -6.277 1.00 5.50 H new ATOM 0 HA PHE A 10 -8.707 -0.643 -4.369 1.00 4.63 H new ATOM 0 HB2 PHE A 10 -7.152 1.521 -5.828 1.00 4.51 H new ATOM 0 HB3 PHE A 10 -6.735 0.906 -4.241 1.00 4.51 H new ATOM 0 HD1 PHE A 10 -6.038 -1.490 -3.988 1.00 5.06 H new ATOM 0 HD2 PHE A 10 -6.596 0.306 -7.809 1.00 5.56 H new ATOM 0 HE1 PHE A 10 -4.749 -3.304 -5.026 1.00 5.85 H new ATOM 0 HE2 PHE A 10 -5.299 -1.504 -8.851 1.00 6.28 H new ATOM 0 HZ PHE A 10 -4.373 -3.311 -7.460 1.00 6.41 H new ATOM 154 N LYS A 11 -10.627 1.609 -4.396 1.00 4.87 N ATOM 155 CA LYS A 11 -11.397 2.619 -3.682 1.00 5.41 C ATOM 156 C LYS A 11 -12.020 2.035 -2.416 1.00 5.00 C ATOM 157 O LYS A 11 -12.628 2.748 -1.620 1.00 5.52 O ATOM 158 CB LYS A 11 -12.475 3.221 -4.592 1.00 6.37 C ATOM 159 CG LYS A 11 -13.428 2.200 -5.192 1.00 7.03 C ATOM 160 CD LYS A 11 -14.454 2.872 -6.094 1.00 8.06 C ATOM 161 CE LYS A 11 -15.432 1.872 -6.690 1.00 8.85 C ATOM 162 NZ LYS A 11 -16.237 1.183 -5.646 1.00 9.52 N ATOM 0 H LYS A 11 -11.154 1.107 -5.111 1.00 4.87 H new ATOM 0 HA LYS A 11 -10.717 3.417 -3.385 1.00 5.41 H new ATOM 0 HB2 LYS A 11 -13.052 3.948 -4.020 1.00 6.37 H new ATOM 0 HB3 LYS A 11 -11.988 3.766 -5.401 1.00 6.37 H new ATOM 0 HG2 LYS A 11 -12.864 1.463 -5.764 1.00 7.03 H new ATOM 0 HG3 LYS A 11 -13.938 1.661 -4.394 1.00 7.03 H new ATOM 0 HD2 LYS A 11 -15.004 3.620 -5.523 1.00 8.06 H new ATOM 0 HD3 LYS A 11 -13.940 3.399 -6.898 1.00 8.06 H new ATOM 0 HE2 LYS A 11 -16.100 2.387 -7.380 1.00 8.85 H new ATOM 0 HE3 LYS A 11 -14.883 1.131 -7.271 1.00 8.85 H new ATOM 0 HZ1 LYS A 11 -17.011 0.654 -6.097 1.00 9.52 H new ATOM 0 HZ2 LYS A 11 -15.630 0.524 -5.118 1.00 9.52 H new ATOM 0 HZ3 LYS A 11 -16.634 1.888 -4.992 1.00 9.52 H new ATOM 176 N ARG A 12 -11.883 0.729 -2.248 1.00 4.45 N ATOM 177 CA ARG A 12 -12.336 0.065 -1.032 1.00 4.48 C ATOM 178 C ARG A 12 -11.204 -0.037 -0.021 1.00 3.77 C ATOM 179 O ARG A 12 -11.404 0.148 1.180 1.00 4.21 O ATOM 180 CB ARG A 12 -12.878 -1.327 -1.346 1.00 5.12 C ATOM 181 CG ARG A 12 -14.210 -1.313 -2.075 1.00 5.85 C ATOM 182 CD ARG A 12 -15.280 -0.617 -1.255 1.00 6.62 C ATOM 183 NE ARG A 12 -16.593 -0.701 -1.883 1.00 7.28 N ATOM 184 CZ ARG A 12 -17.642 0.033 -1.518 1.00 8.13 C ATOM 185 NH1 ARG A 12 -17.523 0.935 -0.549 1.00 8.44 N ATOM 186 NH2 ARG A 12 -18.806 -0.127 -2.132 1.00 8.89 N ATOM 0 H ARG A 12 -11.462 0.106 -2.937 1.00 4.45 H new ATOM 0 HA ARG A 12 -13.138 0.665 -0.602 1.00 4.48 H new ATOM 0 HB2 ARG A 12 -12.148 -1.863 -1.952 1.00 5.12 H new ATOM 0 HB3 ARG A 12 -12.989 -1.883 -0.415 1.00 5.12 H new ATOM 0 HG2 ARG A 12 -14.097 -0.807 -3.034 1.00 5.85 H new ATOM 0 HG3 ARG A 12 -14.521 -2.336 -2.289 1.00 5.85 H new ATOM 0 HD2 ARG A 12 -15.324 -1.065 -0.262 1.00 6.62 H new ATOM 0 HD3 ARG A 12 -15.009 0.430 -1.120 1.00 6.62 H new ATOM 0 HE ARG A 12 -16.715 -1.363 -2.649 1.00 7.28 H new ATOM 0 HH11 ARG A 12 -16.626 1.067 -0.082 1.00 8.44 H new ATOM 0 HH12 ARG A 12 -18.329 1.495 -0.272 1.00 8.44 H new ATOM 0 HH21 ARG A 12 -18.897 -0.812 -2.883 1.00 8.89 H new ATOM 0 HH22 ARG A 12 -19.611 0.434 -1.854 1.00 8.89 H new ATOM 200 N VAL A 13 -10.010 -0.329 -0.519 1.00 3.08 N ATOM 201 CA VAL A 13 -8.836 -0.484 0.331 1.00 2.79 C ATOM 202 C VAL A 13 -8.073 0.832 0.439 1.00 2.20 C ATOM 203 O VAL A 13 -6.910 0.869 0.846 1.00 2.68 O ATOM 204 CB VAL A 13 -7.900 -1.584 -0.205 1.00 3.52 C ATOM 205 CG1 VAL A 13 -8.618 -2.926 -0.222 1.00 4.24 C ATOM 206 CG2 VAL A 13 -7.391 -1.231 -1.596 1.00 4.07 C ATOM 0 H VAL A 13 -9.828 -0.464 -1.513 1.00 3.08 H new ATOM 0 HA VAL A 13 -9.184 -0.778 1.321 1.00 2.79 H new ATOM 0 HB VAL A 13 -7.040 -1.658 0.461 1.00 3.52 H new ATOM 0 HG11 VAL A 13 -7.945 -3.694 -0.603 1.00 4.24 H new ATOM 0 HG12 VAL A 13 -8.929 -3.185 0.790 1.00 4.24 H new ATOM 0 HG13 VAL A 13 -9.495 -2.861 -0.865 1.00 4.24 H new ATOM 0 HG21 VAL A 13 -6.732 -2.022 -1.954 1.00 4.07 H new ATOM 0 HG22 VAL A 13 -8.236 -1.127 -2.277 1.00 4.07 H new ATOM 0 HG23 VAL A 13 -6.840 -0.291 -1.554 1.00 4.07 H new ATOM 216 N GLY A 14 -8.742 1.908 0.067 1.00 1.80 N ATOM 217 CA GLY A 14 -8.147 3.220 0.116 1.00 1.77 C ATOM 218 C GLY A 14 -9.059 4.244 -0.514 1.00 1.79 C ATOM 219 O GLY A 14 -10.165 3.907 -0.922 1.00 2.15 O ATOM 0 H GLY A 14 -9.703 1.893 -0.274 1.00 1.80 H new ATOM 0 HA2 GLY A 14 -7.945 3.494 1.151 1.00 1.77 H new ATOM 0 HA3 GLY A 14 -7.189 3.210 -0.404 1.00 1.77 H new ATOM 223 N CYS A 15 -8.609 5.488 -0.591 1.00 1.51 N ATOM 224 CA CYS A 15 -9.398 6.545 -1.217 1.00 1.58 C ATOM 225 C CYS A 15 -9.634 6.260 -2.704 1.00 1.54 C ATOM 226 O CYS A 15 -10.623 6.706 -3.284 1.00 1.81 O ATOM 227 CB CYS A 15 -8.702 7.900 -1.057 1.00 1.49 C ATOM 228 SG CYS A 15 -7.225 8.104 -2.083 1.00 1.54 S ATOM 0 H CYS A 15 -7.705 5.792 -0.230 1.00 1.51 H new ATOM 0 HA CYS A 15 -10.365 6.574 -0.714 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -9.411 8.691 -1.301 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -8.425 8.032 -0.011 1.00 1.49 H new ATOM 0 HG CYS A 15 -6.712 9.281 -1.876 1.00 1.54 H new ATOM 233 N GLY A 16 -8.714 5.510 -3.312 1.00 1.34 N ATOM 234 CA GLY A 16 -8.810 5.207 -4.730 1.00 1.36 C ATOM 235 C GLY A 16 -8.408 6.374 -5.616 1.00 1.23 C ATOM 236 O GLY A 16 -8.474 6.279 -6.841 1.00 1.31 O ATOM 0 H GLY A 16 -7.902 5.107 -2.844 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -8.175 4.351 -4.957 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -9.834 4.916 -4.965 1.00 1.36 H new ATOM 240 N GLU A 17 -7.984 7.473 -5.002 1.00 1.13 N ATOM 241 CA GLU A 17 -7.651 8.684 -5.745 1.00 1.11 C ATOM 242 C GLU A 17 -6.162 9.022 -5.657 1.00 0.93 C ATOM 243 O GLU A 17 -5.569 9.489 -6.629 1.00 0.95 O ATOM 244 CB GLU A 17 -8.485 9.858 -5.227 1.00 1.32 C ATOM 245 CG GLU A 17 -9.983 9.679 -5.433 1.00 1.55 C ATOM 246 CD GLU A 17 -10.801 10.796 -4.816 1.00 2.06 C ATOM 247 OE1 GLU A 17 -10.741 11.934 -5.328 1.00 2.12 O ATOM 248 OE2 GLU A 17 -11.508 10.538 -3.815 1.00 2.66 O ATOM 0 H GLU A 17 -7.863 7.551 -3.992 1.00 1.13 H new ATOM 0 HA GLU A 17 -7.883 8.501 -6.794 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -8.286 9.993 -4.164 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -8.164 10.771 -5.729 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -10.194 9.628 -6.501 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -10.293 8.727 -5.001 1.00 1.55 H new ATOM 255 N CYS A 18 -5.547 8.771 -4.504 1.00 0.84 N ATOM 256 CA CYS A 18 -4.154 9.157 -4.295 1.00 0.76 C ATOM 257 C CYS A 18 -3.206 8.180 -4.982 1.00 0.59 C ATOM 258 O CYS A 18 -3.599 7.049 -5.287 1.00 0.55 O ATOM 259 CB CYS A 18 -3.818 9.229 -2.798 1.00 0.84 C ATOM 260 SG CYS A 18 -3.539 7.621 -2.010 1.00 1.26 S ATOM 0 H CYS A 18 -5.985 8.307 -3.708 1.00 0.84 H new ATOM 0 HA CYS A 18 -4.023 10.146 -4.734 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -2.926 9.842 -2.668 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -4.632 9.736 -2.280 1.00 0.84 H new ATOM 0 HG CYS A 18 -4.549 6.839 -2.250 1.00 1.26 H new ATOM 265 N ALA A 19 -1.980 8.629 -5.226 1.00 0.62 N ATOM 266 CA ALA A 19 -0.959 7.815 -5.881 1.00 0.59 C ATOM 267 C ALA A 19 -0.878 6.418 -5.277 1.00 0.46 C ATOM 268 O ALA A 19 -1.023 5.426 -5.984 1.00 0.49 O ATOM 269 CB ALA A 19 0.396 8.505 -5.795 1.00 0.74 C ATOM 0 H ALA A 19 -1.665 9.566 -4.976 1.00 0.62 H new ATOM 0 HA ALA A 19 -1.242 7.706 -6.928 1.00 0.59 H new ATOM 0 HB1 ALA A 19 1.150 7.890 -6.286 1.00 0.74 H new ATOM 0 HB2 ALA A 19 0.342 9.475 -6.288 1.00 0.74 H new ATOM 0 HB3 ALA A 19 0.667 8.645 -4.749 1.00 0.74 H new ATOM 275 N ALA A 20 -0.678 6.364 -3.961 1.00 0.37 N ATOM 276 CA ALA A 20 -0.517 5.105 -3.229 1.00 0.32 C ATOM 277 C ALA A 20 -1.634 4.104 -3.521 1.00 0.29 C ATOM 278 O ALA A 20 -1.398 2.897 -3.568 1.00 0.35 O ATOM 279 CB ALA A 20 -0.459 5.387 -1.738 1.00 0.36 C ATOM 0 H ALA A 20 -0.623 7.193 -3.369 1.00 0.37 H new ATOM 0 HA ALA A 20 0.415 4.652 -3.567 1.00 0.32 H new ATOM 0 HB1 ALA A 20 -0.339 4.450 -1.195 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.386 6.041 -1.524 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.382 5.873 -1.423 1.00 0.36 H new ATOM 285 N CYS A 21 -2.846 4.605 -3.711 1.00 0.32 N ATOM 286 CA CYS A 21 -3.984 3.744 -3.997 1.00 0.42 C ATOM 287 C CYS A 21 -3.898 3.167 -5.408 1.00 0.47 C ATOM 288 O CYS A 21 -4.366 2.062 -5.666 1.00 0.59 O ATOM 289 CB CYS A 21 -5.298 4.505 -3.807 1.00 0.53 C ATOM 290 SG CYS A 21 -5.835 4.634 -2.081 1.00 0.64 S ATOM 0 H CYS A 21 -3.066 5.600 -3.672 1.00 0.32 H new ATOM 0 HA CYS A 21 -3.960 2.913 -3.292 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.187 5.509 -4.218 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -6.079 4.009 -4.383 1.00 0.53 H new ATOM 0 HG CYS A 21 -6.379 5.798 -1.882 1.00 0.64 H new ATOM 295 N GLN A 22 -3.281 3.911 -6.313 1.00 0.49 N ATOM 296 CA GLN A 22 -3.178 3.493 -7.702 1.00 0.62 C ATOM 297 C GLN A 22 -1.924 2.656 -7.937 1.00 0.56 C ATOM 298 O GLN A 22 -1.844 1.902 -8.908 1.00 0.63 O ATOM 299 CB GLN A 22 -3.182 4.713 -8.617 1.00 0.78 C ATOM 300 CG GLN A 22 -4.467 5.521 -8.534 1.00 0.91 C ATOM 301 CD GLN A 22 -4.437 6.748 -9.419 1.00 1.45 C ATOM 302 OE1 GLN A 22 -3.774 6.764 -10.453 1.00 2.02 O ATOM 303 NE2 GLN A 22 -5.164 7.780 -9.026 1.00 1.87 N ATOM 0 H GLN A 22 -2.843 4.809 -6.109 1.00 0.49 H new ATOM 0 HA GLN A 22 -4.042 2.871 -7.934 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -2.340 5.355 -8.359 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -3.031 4.387 -9.646 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -5.308 4.890 -8.821 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -4.635 5.826 -7.501 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -5.700 7.726 -8.160 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -5.188 8.630 -9.589 1.00 1.87 H new ATOM 312 N VAL A 23 -0.950 2.797 -7.047 1.00 0.48 N ATOM 313 CA VAL A 23 0.293 2.042 -7.135 1.00 0.48 C ATOM 314 C VAL A 23 0.052 0.586 -6.743 1.00 0.49 C ATOM 315 O VAL A 23 -0.552 0.307 -5.707 1.00 0.85 O ATOM 316 CB VAL A 23 1.385 2.651 -6.225 1.00 0.49 C ATOM 317 CG1 VAL A 23 2.677 1.861 -6.313 1.00 0.57 C ATOM 318 CG2 VAL A 23 1.636 4.104 -6.585 1.00 0.55 C ATOM 0 H VAL A 23 -0.998 3.432 -6.250 1.00 0.48 H new ATOM 0 HA VAL A 23 0.640 2.089 -8.167 1.00 0.48 H new ATOM 0 HB VAL A 23 1.024 2.601 -5.198 1.00 0.49 H new ATOM 0 HG11 VAL A 23 3.425 2.314 -5.662 1.00 0.57 H new ATOM 0 HG12 VAL A 23 2.497 0.833 -5.999 1.00 0.57 H new ATOM 0 HG13 VAL A 23 3.038 1.868 -7.341 1.00 0.57 H new ATOM 0 HG21 VAL A 23 2.408 4.512 -5.932 1.00 0.55 H new ATOM 0 HG22 VAL A 23 1.965 4.170 -7.622 1.00 0.55 H new ATOM 0 HG23 VAL A 23 0.716 4.674 -6.459 1.00 0.55 H new ATOM 328 N THR A 24 0.503 -0.338 -7.583 1.00 0.51 N ATOM 329 CA THR A 24 0.283 -1.754 -7.341 1.00 0.58 C ATOM 330 C THR A 24 1.594 -2.481 -7.046 1.00 0.54 C ATOM 331 O THR A 24 1.602 -3.527 -6.391 1.00 0.65 O ATOM 332 CB THR A 24 -0.413 -2.421 -8.542 1.00 0.73 C ATOM 333 OG1 THR A 24 0.384 -2.261 -9.723 1.00 1.46 O ATOM 334 CG2 THR A 24 -1.790 -1.817 -8.770 1.00 1.29 C ATOM 0 H THR A 24 1.022 -0.130 -8.436 1.00 0.51 H new ATOM 0 HA THR A 24 -0.364 -1.830 -6.467 1.00 0.58 H new ATOM 0 HB THR A 24 -0.528 -3.483 -8.324 1.00 0.73 H new ATOM 0 HG1 THR A 24 1.001 -3.018 -9.806 1.00 1.46 H new ATOM 0 HG21 THR A 24 -2.264 -2.303 -9.623 1.00 1.29 H new ATOM 0 HG22 THR A 24 -2.404 -1.965 -7.881 1.00 1.29 H new ATOM 0 HG23 THR A 24 -1.691 -0.750 -8.969 1.00 1.29 H new ATOM 342 N GLU A 25 2.697 -1.931 -7.534 1.00 0.52 N ATOM 343 CA GLU A 25 4.007 -2.539 -7.335 1.00 0.58 C ATOM 344 C GLU A 25 4.851 -1.657 -6.429 1.00 0.53 C ATOM 345 O GLU A 25 4.381 -0.636 -5.931 1.00 0.61 O ATOM 346 CB GLU A 25 4.733 -2.720 -8.675 1.00 0.75 C ATOM 347 CG GLU A 25 3.858 -3.234 -9.811 1.00 0.99 C ATOM 348 CD GLU A 25 3.150 -4.533 -9.487 1.00 1.49 C ATOM 349 OE1 GLU A 25 3.841 -5.525 -9.174 1.00 1.72 O ATOM 350 OE2 GLU A 25 1.903 -4.568 -9.519 1.00 1.88 O ATOM 0 H GLU A 25 2.712 -1.064 -8.071 1.00 0.52 H new ATOM 0 HA GLU A 25 3.863 -3.517 -6.875 1.00 0.58 H new ATOM 0 HB2 GLU A 25 5.164 -1.763 -8.971 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.563 -3.412 -8.532 1.00 0.75 H new ATOM 0 HG2 GLU A 25 3.115 -2.476 -10.058 1.00 0.99 H new ATOM 0 HG3 GLU A 25 4.475 -3.377 -10.698 1.00 0.99 H new ATOM 357 N ASP A 26 6.086 -2.064 -6.194 1.00 0.52 N ATOM 358 CA ASP A 26 7.050 -1.192 -5.541 1.00 0.58 C ATOM 359 C ASP A 26 7.392 -0.039 -6.485 1.00 0.47 C ATOM 360 O ASP A 26 8.013 -0.232 -7.529 1.00 0.51 O ATOM 361 CB ASP A 26 8.301 -1.974 -5.103 1.00 0.76 C ATOM 362 CG ASP A 26 8.984 -2.725 -6.231 1.00 0.85 C ATOM 363 OD1 ASP A 26 8.528 -3.841 -6.568 1.00 0.86 O ATOM 364 OD2 ASP A 26 10.000 -2.225 -6.766 1.00 1.08 O ATOM 0 H ASP A 26 6.445 -2.986 -6.443 1.00 0.52 H new ATOM 0 HA ASP A 26 6.615 -0.780 -4.631 1.00 0.58 H new ATOM 0 HB2 ASP A 26 9.014 -1.280 -4.658 1.00 0.76 H new ATOM 0 HB3 ASP A 26 8.020 -2.684 -4.325 1.00 0.76 H new ATOM 369 N CYS A 27 6.938 1.160 -6.124 1.00 0.45 N ATOM 370 CA CYS A 27 6.953 2.301 -7.034 1.00 0.51 C ATOM 371 C CYS A 27 8.363 2.677 -7.509 1.00 0.52 C ATOM 372 O CYS A 27 8.528 3.222 -8.597 1.00 0.64 O ATOM 373 CB CYS A 27 6.274 3.513 -6.389 1.00 0.60 C ATOM 374 SG CYS A 27 7.396 4.622 -5.511 1.00 0.99 S ATOM 0 H CYS A 27 6.553 1.366 -5.202 1.00 0.45 H new ATOM 0 HA CYS A 27 6.394 1.995 -7.918 1.00 0.51 H new ATOM 0 HB2 CYS A 27 5.757 4.079 -7.164 1.00 0.60 H new ATOM 0 HB3 CYS A 27 5.514 3.159 -5.692 1.00 0.60 H new ATOM 0 HG CYS A 27 8.104 3.939 -4.661 1.00 0.99 H new ATOM 379 N GLY A 28 9.374 2.384 -6.696 1.00 0.47 N ATOM 380 CA GLY A 28 10.744 2.698 -7.069 1.00 0.61 C ATOM 381 C GLY A 28 11.118 4.151 -6.846 1.00 0.70 C ATOM 382 O GLY A 28 12.105 4.627 -7.407 1.00 0.88 O ATOM 0 H GLY A 28 9.270 1.935 -5.786 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.422 2.065 -6.496 1.00 0.61 H new ATOM 0 HA3 GLY A 28 10.891 2.451 -8.121 1.00 0.61 H new ATOM 386 N ALA A 29 10.345 4.864 -6.032 1.00 0.65 N ATOM 387 CA ALA A 29 10.628 6.272 -5.765 1.00 0.81 C ATOM 388 C ALA A 29 10.460 6.657 -4.288 1.00 0.73 C ATOM 389 O ALA A 29 10.081 7.790 -3.985 1.00 0.96 O ATOM 390 CB ALA A 29 9.753 7.154 -6.641 1.00 1.05 C ATOM 0 H ALA A 29 9.525 4.495 -5.550 1.00 0.65 H new ATOM 0 HA ALA A 29 11.679 6.431 -6.008 1.00 0.81 H new ATOM 0 HB1 ALA A 29 9.971 8.202 -6.435 1.00 1.05 H new ATOM 0 HB2 ALA A 29 9.956 6.941 -7.690 1.00 1.05 H new ATOM 0 HB3 ALA A 29 8.703 6.953 -6.427 1.00 1.05 H new ATOM 396 N CYS A 30 10.720 5.733 -3.362 1.00 0.53 N ATOM 397 CA CYS A 30 10.744 6.088 -1.947 1.00 0.54 C ATOM 398 C CYS A 30 11.995 5.538 -1.285 1.00 0.47 C ATOM 399 O CYS A 30 12.571 4.567 -1.772 1.00 0.45 O ATOM 400 CB CYS A 30 9.548 5.518 -1.207 1.00 0.67 C ATOM 401 SG CYS A 30 7.967 5.679 -2.038 1.00 0.78 S ATOM 0 H CYS A 30 10.913 4.752 -3.563 1.00 0.53 H new ATOM 0 HA CYS A 30 10.723 7.177 -1.896 1.00 0.54 H new ATOM 0 HB2 CYS A 30 9.732 4.460 -1.018 1.00 0.67 H new ATOM 0 HB3 CYS A 30 9.478 6.008 -0.236 1.00 0.67 H new ATOM 0 HG CYS A 30 8.078 5.265 -3.265 1.00 0.78 H new ATOM 406 N SER A 31 12.393 6.141 -0.177 1.00 0.63 N ATOM 407 CA SER A 31 13.554 5.688 0.579 1.00 0.74 C ATOM 408 C SER A 31 13.515 4.172 0.814 1.00 0.66 C ATOM 409 O SER A 31 14.498 3.469 0.562 1.00 0.74 O ATOM 410 CB SER A 31 13.615 6.429 1.920 1.00 1.00 C ATOM 411 OG SER A 31 14.826 6.158 2.607 1.00 1.64 O ATOM 0 H SER A 31 11.925 6.954 0.224 1.00 0.63 H new ATOM 0 HA SER A 31 14.448 5.910 -0.003 1.00 0.74 H new ATOM 0 HB2 SER A 31 13.524 7.502 1.749 1.00 1.00 H new ATOM 0 HB3 SER A 31 12.769 6.132 2.540 1.00 1.00 H new ATOM 0 HG SER A 31 14.836 6.646 3.457 1.00 1.64 H new ATOM 417 N THR A 32 12.371 3.671 1.265 1.00 0.59 N ATOM 418 CA THR A 32 12.255 2.271 1.649 1.00 0.62 C ATOM 419 C THR A 32 12.086 1.341 0.439 1.00 0.56 C ATOM 420 O THR A 32 12.725 0.294 0.379 1.00 0.69 O ATOM 421 CB THR A 32 11.091 2.066 2.638 1.00 0.69 C ATOM 422 OG1 THR A 32 11.205 3.011 3.715 1.00 1.07 O ATOM 423 CG2 THR A 32 11.083 0.654 3.200 1.00 0.90 C ATOM 0 H THR A 32 11.513 4.212 1.373 1.00 0.59 H new ATOM 0 HA THR A 32 13.192 2.005 2.138 1.00 0.62 H new ATOM 0 HB THR A 32 10.156 2.222 2.100 1.00 0.69 H new ATOM 0 HG1 THR A 32 10.464 2.882 4.343 1.00 1.07 H new ATOM 0 HG21 THR A 32 10.250 0.543 3.894 1.00 0.90 H new ATOM 0 HG22 THR A 32 10.974 -0.061 2.385 1.00 0.90 H new ATOM 0 HG23 THR A 32 12.020 0.466 3.725 1.00 0.90 H new ATOM 431 N CYS A 33 11.242 1.703 -0.533 1.00 0.43 N ATOM 432 CA CYS A 33 11.040 0.828 -1.693 1.00 0.53 C ATOM 433 C CYS A 33 12.289 0.775 -2.583 1.00 0.58 C ATOM 434 O CYS A 33 12.397 -0.071 -3.467 1.00 0.70 O ATOM 435 CB CYS A 33 9.789 1.215 -2.502 1.00 0.63 C ATOM 436 SG CYS A 33 9.859 2.797 -3.365 1.00 0.62 S ATOM 0 H CYS A 33 10.702 2.569 -0.543 1.00 0.43 H new ATOM 0 HA CYS A 33 10.869 -0.176 -1.304 1.00 0.53 H new ATOM 0 HB2 CYS A 33 9.600 0.432 -3.236 1.00 0.63 H new ATOM 0 HB3 CYS A 33 8.935 1.231 -1.825 1.00 0.63 H new ATOM 0 HG CYS A 33 8.984 3.610 -2.852 1.00 0.62 H new ATOM 441 N LEU A 34 13.233 1.681 -2.349 1.00 0.55 N ATOM 442 CA LEU A 34 14.529 1.625 -3.024 1.00 0.69 C ATOM 443 C LEU A 34 15.421 0.559 -2.397 1.00 0.81 C ATOM 444 O LEU A 34 16.444 0.176 -2.963 1.00 0.97 O ATOM 445 CB LEU A 34 15.227 2.989 -2.989 1.00 0.69 C ATOM 446 CG LEU A 34 14.945 3.911 -4.186 1.00 0.78 C ATOM 447 CD1 LEU A 34 13.472 3.924 -4.539 1.00 1.09 C ATOM 448 CD2 LEU A 34 15.417 5.324 -3.888 1.00 1.14 C ATOM 0 H LEU A 34 13.128 2.461 -1.700 1.00 0.55 H new ATOM 0 HA LEU A 34 14.350 1.358 -4.066 1.00 0.69 H new ATOM 0 HB2 LEU A 34 14.929 3.506 -2.077 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.303 2.825 -2.925 1.00 0.69 H new ATOM 0 HG LEU A 34 15.496 3.520 -5.041 1.00 0.78 H new ATOM 0 HD11 LEU A 34 13.307 4.586 -5.389 1.00 1.09 H new ATOM 0 HD12 LEU A 34 13.151 2.915 -4.797 1.00 1.09 H new ATOM 0 HD13 LEU A 34 12.896 4.281 -3.685 1.00 1.09 H new ATOM 0 HD21 LEU A 34 15.210 5.965 -4.745 1.00 1.14 H new ATOM 0 HD22 LEU A 34 14.891 5.707 -3.014 1.00 1.14 H new ATOM 0 HD23 LEU A 34 16.489 5.316 -3.691 1.00 1.14 H new ATOM 460 N LEU A 35 15.027 0.082 -1.223 1.00 0.82 N ATOM 461 CA LEU A 35 15.766 -0.959 -0.521 1.00 1.01 C ATOM 462 C LEU A 35 15.335 -2.345 -0.997 1.00 1.17 C ATOM 463 O LEU A 35 15.622 -3.355 -0.348 1.00 1.41 O ATOM 464 CB LEU A 35 15.554 -0.838 0.991 1.00 1.08 C ATOM 465 CG LEU A 35 15.930 0.515 1.598 1.00 1.08 C ATOM 466 CD1 LEU A 35 15.594 0.547 3.079 1.00 1.26 C ATOM 467 CD2 LEU A 35 17.406 0.806 1.382 1.00 1.20 C ATOM 0 H LEU A 35 14.192 0.403 -0.733 1.00 0.82 H new ATOM 0 HA LEU A 35 16.825 -0.829 -0.742 1.00 1.01 H new ATOM 0 HB2 LEU A 35 14.505 -1.038 1.211 1.00 1.08 H new ATOM 0 HB3 LEU A 35 16.137 -1.614 1.486 1.00 1.08 H new ATOM 0 HG LEU A 35 15.349 1.289 1.096 1.00 1.08 H new ATOM 0 HD11 LEU A 35 15.868 1.517 3.493 1.00 1.26 H new ATOM 0 HD12 LEU A 35 14.525 0.385 3.213 1.00 1.26 H new ATOM 0 HD13 LEU A 35 16.148 -0.238 3.595 1.00 1.26 H new ATOM 0 HD21 LEU A 35 17.654 1.772 1.821 1.00 1.20 H new ATOM 0 HD22 LEU A 35 18.004 0.028 1.857 1.00 1.20 H new ATOM 0 HD23 LEU A 35 17.620 0.827 0.313 1.00 1.20 H new ATOM 479 N GLN A 36 14.651 -2.394 -2.134 1.00 1.26 N ATOM 480 CA GLN A 36 14.197 -3.658 -2.694 1.00 1.49 C ATOM 481 C GLN A 36 15.321 -4.318 -3.474 1.00 1.78 C ATOM 482 O GLN A 36 15.374 -4.252 -4.703 1.00 2.13 O ATOM 483 CB GLN A 36 12.978 -3.453 -3.596 1.00 1.87 C ATOM 484 CG GLN A 36 11.746 -2.972 -2.851 1.00 2.28 C ATOM 485 CD GLN A 36 11.332 -3.918 -1.746 1.00 2.96 C ATOM 486 OE1 GLN A 36 11.783 -3.799 -0.612 1.00 3.43 O ATOM 487 NE2 GLN A 36 10.463 -4.858 -2.068 1.00 3.64 N ATOM 0 H GLN A 36 14.400 -1.573 -2.685 1.00 1.26 H new ATOM 0 HA GLN A 36 13.904 -4.309 -1.871 1.00 1.49 H new ATOM 0 HB2 GLN A 36 13.228 -2.730 -4.373 1.00 1.87 H new ATOM 0 HB3 GLN A 36 12.745 -4.392 -4.098 1.00 1.87 H new ATOM 0 HG2 GLN A 36 11.943 -1.987 -2.427 1.00 2.28 H new ATOM 0 HG3 GLN A 36 10.921 -2.857 -3.555 1.00 2.28 H new ATOM 0 HE21 GLN A 36 10.112 -4.923 -3.024 1.00 3.64 H new ATOM 0 HE22 GLN A 36 10.142 -5.520 -1.361 1.00 3.64 H new ATOM 496 N LEU A 37 16.229 -4.935 -2.742 1.00 2.08 N ATOM 497 CA LEU A 37 17.349 -5.635 -3.338 1.00 2.72 C ATOM 498 C LEU A 37 16.898 -7.011 -3.818 1.00 2.85 C ATOM 499 O LEU A 37 16.269 -7.762 -3.070 1.00 2.81 O ATOM 500 CB LEU A 37 18.482 -5.763 -2.316 1.00 3.31 C ATOM 501 CG LEU A 37 18.991 -4.434 -1.747 1.00 3.43 C ATOM 502 CD1 LEU A 37 20.099 -4.672 -0.735 1.00 4.23 C ATOM 503 CD2 LEU A 37 19.481 -3.526 -2.866 1.00 3.65 C ATOM 0 H LEU A 37 16.211 -4.965 -1.723 1.00 2.08 H new ATOM 0 HA LEU A 37 17.718 -5.071 -4.195 1.00 2.72 H new ATOM 0 HB2 LEU A 37 18.139 -6.387 -1.491 1.00 3.31 H new ATOM 0 HB3 LEU A 37 19.317 -6.285 -2.784 1.00 3.31 H new ATOM 0 HG LEU A 37 18.162 -3.941 -1.239 1.00 3.43 H new ATOM 0 HD11 LEU A 37 20.446 -3.716 -0.344 1.00 4.23 H new ATOM 0 HD12 LEU A 37 19.719 -5.283 0.084 1.00 4.23 H new ATOM 0 HD13 LEU A 37 20.928 -5.189 -1.218 1.00 4.23 H new ATOM 0 HD21 LEU A 37 19.838 -2.587 -2.443 1.00 3.65 H new ATOM 0 HD22 LEU A 37 20.294 -4.015 -3.402 1.00 3.65 H new ATOM 0 HD23 LEU A 37 18.662 -3.324 -3.556 1.00 3.65 H new ATOM 515 N PRO A 38 17.187 -7.331 -5.096 1.00 3.26 N ATOM 516 CA PRO A 38 16.774 -8.593 -5.732 1.00 3.56 C ATOM 517 C PRO A 38 17.225 -9.826 -4.961 1.00 3.97 C ATOM 518 O PRO A 38 16.574 -10.869 -5.008 1.00 4.36 O ATOM 519 CB PRO A 38 17.455 -8.547 -7.100 1.00 4.10 C ATOM 520 CG PRO A 38 17.672 -7.102 -7.370 1.00 4.28 C ATOM 521 CD PRO A 38 17.931 -6.469 -6.034 1.00 3.69 C ATOM 0 HA PRO A 38 15.688 -8.675 -5.778 1.00 3.56 H new ATOM 0 HB2 PRO A 38 18.398 -9.093 -7.090 1.00 4.10 H new ATOM 0 HB3 PRO A 38 16.830 -9.003 -7.868 1.00 4.10 H new ATOM 0 HG2 PRO A 38 18.516 -6.953 -8.043 1.00 4.28 H new ATOM 0 HG3 PRO A 38 16.799 -6.659 -7.850 1.00 4.28 H new ATOM 0 HD2 PRO A 38 18.995 -6.446 -5.800 1.00 3.69 H new ATOM 0 HD3 PRO A 38 17.575 -5.439 -6.002 1.00 3.69 H new ATOM 529 N HIS A 39 18.343 -9.711 -4.259 1.00 4.25 N ATOM 530 CA HIS A 39 18.810 -10.787 -3.402 1.00 4.85 C ATOM 531 C HIS A 39 18.155 -10.661 -2.037 1.00 4.99 C ATOM 532 O HIS A 39 18.070 -9.559 -1.488 1.00 5.36 O ATOM 533 CB HIS A 39 20.334 -10.759 -3.260 1.00 5.69 C ATOM 534 CG HIS A 39 21.064 -10.965 -4.550 1.00 6.13 C ATOM 535 ND1 HIS A 39 22.227 -10.299 -4.873 1.00 6.52 N ATOM 536 CD2 HIS A 39 20.793 -11.771 -5.603 1.00 6.61 C ATOM 537 CE1 HIS A 39 22.640 -10.690 -6.063 1.00 7.15 C ATOM 538 NE2 HIS A 39 21.789 -11.582 -6.528 1.00 7.22 N ATOM 0 H HIS A 39 18.941 -8.885 -4.267 1.00 4.25 H new ATOM 0 HA HIS A 39 18.535 -11.739 -3.856 1.00 4.85 H new ATOM 0 HB2 HIS A 39 20.632 -9.801 -2.833 1.00 5.69 H new ATOM 0 HB3 HIS A 39 20.638 -11.531 -2.554 1.00 5.69 H new ATOM 0 HD2 HIS A 39 19.950 -12.439 -5.698 1.00 6.61 H new ATOM 0 HE1 HIS A 39 23.526 -10.338 -6.571 1.00 7.15 H new ATOM 0 HE2 HIS A 39 21.859 -12.055 -7.429 1.00 7.22 H new ATOM 547 N ASP A 40 17.684 -11.775 -1.493 1.00 5.13 N ATOM 548 CA ASP A 40 16.980 -11.747 -0.217 1.00 5.68 C ATOM 549 C ASP A 40 17.962 -11.588 0.934 1.00 6.06 C ATOM 550 O ASP A 40 18.354 -12.558 1.584 1.00 6.61 O ATOM 551 CB ASP A 40 16.134 -13.009 -0.021 1.00 6.23 C ATOM 552 CG ASP A 40 15.224 -12.905 1.191 1.00 6.42 C ATOM 553 OD1 ASP A 40 14.213 -12.172 1.129 1.00 6.75 O ATOM 554 OD2 ASP A 40 15.522 -13.551 2.219 1.00 6.54 O ATOM 0 H ASP A 40 17.775 -12.701 -1.910 1.00 5.13 H new ATOM 0 HA ASP A 40 16.309 -10.888 -0.228 1.00 5.68 H new ATOM 0 HB2 ASP A 40 15.531 -13.183 -0.912 1.00 6.23 H new ATOM 0 HB3 ASP A 40 16.791 -13.871 0.093 1.00 6.23 H new ATOM 559 N VAL A 41 18.381 -10.354 1.156 1.00 6.04 N ATOM 560 CA VAL A 41 19.277 -10.032 2.253 1.00 6.55 C ATOM 561 C VAL A 41 18.514 -9.335 3.372 1.00 6.60 C ATOM 562 O VAL A 41 18.961 -9.291 4.517 1.00 6.87 O ATOM 563 CB VAL A 41 20.445 -9.135 1.787 1.00 6.94 C ATOM 564 CG1 VAL A 41 21.311 -9.864 0.773 1.00 7.39 C ATOM 565 CG2 VAL A 41 19.929 -7.827 1.202 1.00 7.00 C ATOM 0 H VAL A 41 18.112 -9.552 0.585 1.00 6.04 H new ATOM 0 HA VAL A 41 19.692 -10.969 2.623 1.00 6.55 H new ATOM 0 HB VAL A 41 21.056 -8.901 2.659 1.00 6.94 H new ATOM 0 HG11 VAL A 41 22.128 -9.214 0.458 1.00 7.39 H new ATOM 0 HG12 VAL A 41 21.720 -10.767 1.226 1.00 7.39 H new ATOM 0 HG13 VAL A 41 20.707 -10.134 -0.093 1.00 7.39 H new ATOM 0 HG21 VAL A 41 20.772 -7.214 0.882 1.00 7.00 H new ATOM 0 HG22 VAL A 41 19.288 -8.039 0.346 1.00 7.00 H new ATOM 0 HG23 VAL A 41 19.357 -7.290 1.959 1.00 7.00 H new ATOM 575 N ALA A 42 17.348 -8.799 3.031 1.00 6.62 N ATOM 576 CA ALA A 42 16.522 -8.093 3.994 1.00 6.88 C ATOM 577 C ALA A 42 15.552 -9.049 4.676 1.00 6.52 C ATOM 578 O ALA A 42 14.377 -9.124 4.316 1.00 6.83 O ATOM 579 CB ALA A 42 15.766 -6.960 3.313 1.00 7.54 C ATOM 0 H ALA A 42 16.955 -8.842 2.091 1.00 6.62 H new ATOM 0 HA ALA A 42 17.172 -7.667 4.758 1.00 6.88 H new ATOM 0 HB1 ALA A 42 15.151 -6.440 4.047 1.00 7.54 H new ATOM 0 HB2 ALA A 42 16.477 -6.260 2.874 1.00 7.54 H new ATOM 0 HB3 ALA A 42 15.128 -7.368 2.529 1.00 7.54 H new ATOM 585 N SER A 43 16.056 -9.796 5.646 1.00 6.17 N ATOM 586 CA SER A 43 15.225 -10.703 6.418 1.00 6.07 C ATOM 587 C SER A 43 14.493 -9.946 7.520 1.00 5.48 C ATOM 588 O SER A 43 15.056 -9.050 8.151 1.00 5.80 O ATOM 589 CB SER A 43 16.081 -11.825 7.008 1.00 6.54 C ATOM 590 OG SER A 43 17.294 -11.318 7.542 1.00 6.99 O ATOM 0 H SER A 43 17.039 -9.791 5.917 1.00 6.17 H new ATOM 0 HA SER A 43 14.480 -11.146 5.758 1.00 6.07 H new ATOM 0 HB2 SER A 43 15.523 -12.339 7.791 1.00 6.54 H new ATOM 0 HB3 SER A 43 16.301 -12.563 6.236 1.00 6.54 H new ATOM 0 HG SER A 43 17.821 -12.056 7.914 1.00 6.99 H new ATOM 596 N GLY A 44 13.235 -10.294 7.740 1.00 4.95 N ATOM 597 CA GLY A 44 12.448 -9.616 8.748 1.00 4.63 C ATOM 598 C GLY A 44 11.842 -8.340 8.209 1.00 4.12 C ATOM 599 O GLY A 44 10.679 -8.321 7.800 1.00 4.28 O ATOM 0 H GLY A 44 12.744 -11.034 7.238 1.00 4.95 H new ATOM 0 HA2 GLY A 44 11.655 -10.277 9.099 1.00 4.63 H new ATOM 0 HA3 GLY A 44 13.076 -9.387 9.609 1.00 4.63 H new ATOM 603 N LEU A 45 12.628 -7.276 8.202 1.00 3.88 N ATOM 604 CA LEU A 45 12.203 -6.020 7.610 1.00 3.52 C ATOM 605 C LEU A 45 12.518 -6.058 6.115 1.00 3.24 C ATOM 606 O LEU A 45 13.570 -5.596 5.671 1.00 3.47 O ATOM 607 CB LEU A 45 12.912 -4.841 8.298 1.00 3.58 C ATOM 608 CG LEU A 45 12.188 -3.482 8.252 1.00 3.92 C ATOM 609 CD1 LEU A 45 12.092 -2.944 6.832 1.00 4.07 C ATOM 610 CD2 LEU A 45 10.801 -3.591 8.874 1.00 4.43 C ATOM 0 H LEU A 45 13.567 -7.258 8.601 1.00 3.88 H new ATOM 0 HA LEU A 45 11.131 -5.882 7.748 1.00 3.52 H new ATOM 0 HB2 LEU A 45 13.077 -5.105 9.343 1.00 3.58 H new ATOM 0 HB3 LEU A 45 13.894 -4.720 7.841 1.00 3.58 H new ATOM 0 HG LEU A 45 12.780 -2.776 8.835 1.00 3.92 H new ATOM 0 HD11 LEU A 45 11.575 -1.984 6.841 1.00 4.07 H new ATOM 0 HD12 LEU A 45 13.094 -2.813 6.424 1.00 4.07 H new ATOM 0 HD13 LEU A 45 11.538 -3.649 6.212 1.00 4.07 H new ATOM 0 HD21 LEU A 45 10.306 -2.621 8.832 1.00 4.43 H new ATOM 0 HD22 LEU A 45 10.211 -4.323 8.323 1.00 4.43 H new ATOM 0 HD23 LEU A 45 10.892 -3.907 9.913 1.00 4.43 H new ATOM 622 N PHE A 46 11.596 -6.625 5.350 1.00 3.04 N ATOM 623 CA PHE A 46 11.802 -6.847 3.922 1.00 2.96 C ATOM 624 C PHE A 46 11.517 -5.592 3.102 1.00 2.53 C ATOM 625 O PHE A 46 11.626 -5.612 1.875 1.00 3.04 O ATOM 626 CB PHE A 46 10.933 -8.010 3.439 1.00 3.44 C ATOM 627 CG PHE A 46 9.492 -7.910 3.860 1.00 3.69 C ATOM 628 CD1 PHE A 46 8.599 -7.130 3.145 1.00 3.82 C ATOM 629 CD2 PHE A 46 9.030 -8.601 4.968 1.00 4.21 C ATOM 630 CE1 PHE A 46 7.277 -7.039 3.527 1.00 4.37 C ATOM 631 CE2 PHE A 46 7.707 -8.512 5.355 1.00 4.80 C ATOM 632 CZ PHE A 46 6.830 -7.731 4.632 1.00 4.83 C ATOM 0 H PHE A 46 10.691 -6.943 5.696 1.00 3.04 H new ATOM 0 HA PHE A 46 12.852 -7.098 3.775 1.00 2.96 H new ATOM 0 HB2 PHE A 46 10.981 -8.059 2.351 1.00 3.44 H new ATOM 0 HB3 PHE A 46 11.348 -8.943 3.819 1.00 3.44 H new ATOM 0 HD1 PHE A 46 8.942 -6.586 2.277 1.00 3.82 H new ATOM 0 HD2 PHE A 46 9.712 -9.216 5.536 1.00 4.21 H new ATOM 0 HE1 PHE A 46 6.592 -6.426 2.960 1.00 4.37 H new ATOM 0 HE2 PHE A 46 7.360 -9.053 6.223 1.00 4.80 H new ATOM 0 HZ PHE A 46 5.795 -7.662 4.931 1.00 4.83 H new ATOM 642 N CYS A 47 11.156 -4.514 3.806 1.00 1.86 N ATOM 643 CA CYS A 47 10.928 -3.195 3.207 1.00 1.61 C ATOM 644 C CYS A 47 9.632 -3.140 2.389 1.00 1.23 C ATOM 645 O CYS A 47 9.302 -4.064 1.641 1.00 1.50 O ATOM 646 CB CYS A 47 12.129 -2.786 2.347 1.00 1.96 C ATOM 647 SG CYS A 47 13.703 -2.802 3.239 1.00 2.93 S ATOM 0 H CYS A 47 11.013 -4.533 4.816 1.00 1.86 H new ATOM 0 HA CYS A 47 10.816 -2.483 4.025 1.00 1.61 H new ATOM 0 HB2 CYS A 47 12.199 -3.460 1.493 1.00 1.96 H new ATOM 0 HB3 CYS A 47 11.957 -1.785 1.951 1.00 1.96 H new ATOM 0 HG CYS A 47 14.667 -3.080 2.413 1.00 2.93 H new ATOM 653 N LYS A 48 8.891 -2.046 2.556 1.00 0.93 N ATOM 654 CA LYS A 48 7.647 -1.827 1.824 1.00 0.80 C ATOM 655 C LYS A 48 7.524 -0.365 1.407 1.00 0.65 C ATOM 656 O LYS A 48 7.743 0.543 2.211 1.00 0.71 O ATOM 657 CB LYS A 48 6.431 -2.224 2.673 1.00 1.03 C ATOM 658 CG LYS A 48 6.385 -3.700 3.032 1.00 1.44 C ATOM 659 CD LYS A 48 5.053 -4.116 3.649 1.00 1.97 C ATOM 660 CE LYS A 48 4.792 -3.453 4.995 1.00 2.35 C ATOM 661 NZ LYS A 48 4.198 -2.098 4.857 1.00 2.76 N ATOM 0 H LYS A 48 9.135 -1.292 3.198 1.00 0.93 H new ATOM 0 HA LYS A 48 7.670 -2.454 0.933 1.00 0.80 H new ATOM 0 HB2 LYS A 48 6.434 -1.637 3.591 1.00 1.03 H new ATOM 0 HB3 LYS A 48 5.522 -1.964 2.131 1.00 1.03 H new ATOM 0 HG2 LYS A 48 6.566 -4.293 2.136 1.00 1.44 H new ATOM 0 HG3 LYS A 48 7.190 -3.925 3.731 1.00 1.44 H new ATOM 0 HD2 LYS A 48 4.245 -3.863 2.962 1.00 1.97 H new ATOM 0 HD3 LYS A 48 5.038 -5.199 3.774 1.00 1.97 H new ATOM 0 HE2 LYS A 48 4.122 -4.082 5.582 1.00 2.35 H new ATOM 0 HE3 LYS A 48 5.728 -3.381 5.548 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 4.851 -1.391 5.251 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 4.031 -1.893 3.851 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 3.295 -2.061 5.372 1.00 2.76 H new ATOM 675 N CYS A 49 7.187 -0.163 0.140 1.00 0.54 N ATOM 676 CA CYS A 49 7.026 1.162 -0.449 1.00 0.48 C ATOM 677 C CYS A 49 6.061 2.031 0.353 1.00 0.49 C ATOM 678 O CYS A 49 4.898 1.684 0.554 1.00 0.51 O ATOM 679 CB CYS A 49 6.560 1.009 -1.905 1.00 0.45 C ATOM 680 SG CYS A 49 6.038 2.538 -2.718 1.00 0.57 S ATOM 0 H CYS A 49 7.015 -0.924 -0.517 1.00 0.54 H new ATOM 0 HA CYS A 49 7.988 1.673 -0.427 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.372 0.569 -2.484 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.730 0.302 -1.931 1.00 0.45 H new ATOM 0 HG CYS A 49 6.809 3.515 -2.342 1.00 0.57 H new ATOM 685 N GLU A 50 6.576 3.170 0.801 1.00 0.56 N ATOM 686 CA GLU A 50 5.823 4.126 1.601 1.00 0.66 C ATOM 687 C GLU A 50 4.672 4.740 0.812 1.00 0.61 C ATOM 688 O GLU A 50 3.748 5.308 1.388 1.00 0.71 O ATOM 689 CB GLU A 50 6.751 5.235 2.113 1.00 0.83 C ATOM 690 CG GLU A 50 7.990 4.722 2.837 1.00 0.95 C ATOM 691 CD GLU A 50 9.180 4.500 1.917 1.00 1.45 C ATOM 692 OE1 GLU A 50 9.070 3.670 0.990 1.00 1.80 O ATOM 693 OE2 GLU A 50 10.223 5.167 2.096 1.00 1.91 O ATOM 0 H GLU A 50 7.537 3.458 0.617 1.00 0.56 H new ATOM 0 HA GLU A 50 5.399 3.585 2.447 1.00 0.66 H new ATOM 0 HB2 GLU A 50 7.064 5.850 1.270 1.00 0.83 H new ATOM 0 HB3 GLU A 50 6.190 5.881 2.788 1.00 0.83 H new ATOM 0 HG2 GLU A 50 8.269 5.434 3.613 1.00 0.95 H new ATOM 0 HG3 GLU A 50 7.747 3.784 3.337 1.00 0.95 H new ATOM 700 N ARG A 51 4.730 4.634 -0.506 1.00 0.56 N ATOM 701 CA ARG A 51 3.652 5.120 -1.353 1.00 0.61 C ATOM 702 C ARG A 51 2.708 3.985 -1.708 1.00 0.53 C ATOM 703 O ARG A 51 2.262 3.859 -2.846 1.00 0.65 O ATOM 704 CB ARG A 51 4.192 5.792 -2.613 1.00 0.74 C ATOM 705 CG ARG A 51 4.909 7.098 -2.324 1.00 0.90 C ATOM 706 CD ARG A 51 5.321 7.804 -3.604 1.00 1.18 C ATOM 707 NE ARG A 51 5.980 9.080 -3.334 1.00 1.63 N ATOM 708 CZ ARG A 51 6.460 9.890 -4.278 1.00 2.18 C ATOM 709 NH1 ARG A 51 6.369 9.557 -5.561 1.00 2.32 N ATOM 710 NH2 ARG A 51 7.035 11.034 -3.933 1.00 3.10 N ATOM 0 H ARG A 51 5.511 4.216 -1.012 1.00 0.56 H new ATOM 0 HA ARG A 51 3.097 5.873 -0.793 1.00 0.61 H new ATOM 0 HB2 ARG A 51 4.878 5.111 -3.117 1.00 0.74 H new ATOM 0 HB3 ARG A 51 3.367 5.980 -3.300 1.00 0.74 H new ATOM 0 HG2 ARG A 51 4.258 7.750 -1.741 1.00 0.90 H new ATOM 0 HG3 ARG A 51 5.792 6.902 -1.715 1.00 0.90 H new ATOM 0 HD2 ARG A 51 5.993 7.161 -4.173 1.00 1.18 H new ATOM 0 HD3 ARG A 51 4.441 7.974 -4.224 1.00 1.18 H new ATOM 0 HE ARG A 51 6.079 9.370 -2.361 1.00 1.63 H new ATOM 0 HH11 ARG A 51 5.930 8.677 -5.829 1.00 2.32 H new ATOM 0 HH12 ARG A 51 6.739 10.182 -6.278 1.00 2.32 H new ATOM 0 HH21 ARG A 51 7.109 11.291 -2.949 1.00 3.10 H new ATOM 0 HH22 ARG A 51 7.404 11.657 -4.652 1.00 3.10 H new ATOM 724 N ARG A 52 2.449 3.137 -0.729 1.00 0.44 N ATOM 725 CA ARG A 52 1.435 2.107 -0.857 1.00 0.47 C ATOM 726 C ARG A 52 0.307 2.371 0.120 1.00 0.47 C ATOM 727 O ARG A 52 -0.862 2.104 -0.165 1.00 0.63 O ATOM 728 CB ARG A 52 2.029 0.726 -0.612 1.00 0.55 C ATOM 729 CG ARG A 52 2.894 0.240 -1.757 1.00 0.65 C ATOM 730 CD ARG A 52 2.125 0.242 -3.066 1.00 0.85 C ATOM 731 NE ARG A 52 0.762 -0.256 -2.894 1.00 0.91 N ATOM 732 CZ ARG A 52 0.358 -1.468 -3.265 1.00 1.41 C ATOM 733 NH1 ARG A 52 1.220 -2.321 -3.802 1.00 1.79 N ATOM 734 NH2 ARG A 52 -0.906 -1.830 -3.093 1.00 1.74 N ATOM 0 H ARG A 52 2.931 3.142 0.170 1.00 0.44 H new ATOM 0 HA ARG A 52 1.043 2.133 -1.874 1.00 0.47 H new ATOM 0 HB2 ARG A 52 2.624 0.750 0.301 1.00 0.55 H new ATOM 0 HB3 ARG A 52 1.221 0.013 -0.447 1.00 0.55 H new ATOM 0 HG2 ARG A 52 3.773 0.878 -1.848 1.00 0.65 H new ATOM 0 HG3 ARG A 52 3.252 -0.767 -1.544 1.00 0.65 H new ATOM 0 HD2 ARG A 52 2.094 1.255 -3.468 1.00 0.85 H new ATOM 0 HD3 ARG A 52 2.648 -0.375 -3.796 1.00 0.85 H new ATOM 0 HE ARG A 52 0.077 0.365 -2.462 1.00 0.91 H new ATOM 0 HH11 ARG A 52 2.194 -2.048 -3.931 1.00 1.79 H new ATOM 0 HH12 ARG A 52 0.909 -3.250 -4.086 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -1.571 -1.179 -2.676 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -1.214 -2.760 -3.378 1.00 1.74 H new ATOM 748 N ARG A 53 0.674 2.905 1.270 1.00 0.47 N ATOM 749 CA ARG A 53 -0.291 3.307 2.276 1.00 0.53 C ATOM 750 C ARG A 53 -0.950 4.614 1.863 1.00 0.44 C ATOM 751 O ARG A 53 -0.271 5.590 1.543 1.00 0.45 O ATOM 752 CB ARG A 53 0.388 3.459 3.642 1.00 0.68 C ATOM 753 CG ARG A 53 1.587 4.396 3.638 1.00 1.16 C ATOM 754 CD ARG A 53 2.284 4.410 4.987 1.00 1.17 C ATOM 755 NE ARG A 53 2.722 3.073 5.387 1.00 1.68 N ATOM 756 CZ ARG A 53 3.481 2.821 6.451 1.00 2.02 C ATOM 757 NH1 ARG A 53 3.962 3.820 7.181 1.00 1.82 N ATOM 758 NH2 ARG A 53 3.770 1.565 6.773 1.00 2.90 N ATOM 0 H ARG A 53 1.645 3.072 1.532 1.00 0.47 H new ATOM 0 HA ARG A 53 -1.056 2.535 2.360 1.00 0.53 H new ATOM 0 HB2 ARG A 53 -0.344 3.826 4.361 1.00 0.68 H new ATOM 0 HB3 ARG A 53 0.709 2.476 3.988 1.00 0.68 H new ATOM 0 HG2 ARG A 53 2.291 4.085 2.866 1.00 1.16 H new ATOM 0 HG3 ARG A 53 1.261 5.405 3.385 1.00 1.16 H new ATOM 0 HD2 ARG A 53 3.145 5.077 4.944 1.00 1.17 H new ATOM 0 HD3 ARG A 53 1.607 4.812 5.741 1.00 1.17 H new ATOM 0 HE ARG A 53 2.427 2.283 4.814 1.00 1.68 H new ATOM 0 HH11 ARG A 53 3.750 4.785 6.927 1.00 1.82 H new ATOM 0 HH12 ARG A 53 4.543 3.623 7.996 1.00 1.82 H new ATOM 0 HH21 ARG A 53 3.411 0.797 6.206 1.00 2.90 H new ATOM 0 HH22 ARG A 53 4.351 1.368 7.588 1.00 2.90 H new ATOM 772 N CYS A 54 -2.273 4.599 1.820 1.00 0.46 N ATOM 773 CA CYS A 54 -3.048 5.763 1.432 1.00 0.46 C ATOM 774 C CYS A 54 -2.626 6.996 2.226 1.00 0.52 C ATOM 775 O CYS A 54 -2.658 6.996 3.455 1.00 0.69 O ATOM 776 CB CYS A 54 -4.535 5.486 1.636 1.00 0.59 C ATOM 777 SG CYS A 54 -5.614 6.781 0.999 1.00 0.64 S ATOM 0 H CYS A 54 -2.837 3.781 2.053 1.00 0.46 H new ATOM 0 HA CYS A 54 -2.861 5.964 0.377 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -4.789 4.544 1.150 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -4.728 5.358 2.701 1.00 0.59 H new ATOM 0 HG CYS A 54 -5.118 7.256 -0.105 1.00 0.64 H new ATOM 782 N LEU A 55 -2.241 8.049 1.513 1.00 0.51 N ATOM 783 CA LEU A 55 -1.814 9.288 2.151 1.00 0.64 C ATOM 784 C LEU A 55 -3.016 10.052 2.698 1.00 0.78 C ATOM 785 O LEU A 55 -2.861 11.021 3.439 1.00 0.97 O ATOM 786 CB LEU A 55 -1.047 10.188 1.167 1.00 0.72 C ATOM 787 CG LEU A 55 0.295 9.650 0.645 1.00 0.82 C ATOM 788 CD1 LEU A 55 1.133 9.079 1.779 1.00 1.28 C ATOM 789 CD2 LEU A 55 0.086 8.615 -0.451 1.00 1.07 C ATOM 0 H LEU A 55 -2.216 8.069 0.494 1.00 0.51 H new ATOM 0 HA LEU A 55 -1.149 9.019 2.972 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -1.692 10.383 0.310 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -0.864 11.146 1.653 1.00 0.72 H new ATOM 0 HG LEU A 55 0.841 10.488 0.212 1.00 0.82 H new ATOM 0 HD11 LEU A 55 2.077 8.705 1.382 1.00 1.28 H new ATOM 0 HD12 LEU A 55 1.332 9.860 2.513 1.00 1.28 H new ATOM 0 HD13 LEU A 55 0.591 8.262 2.256 1.00 1.28 H new ATOM 0 HD21 LEU A 55 1.054 8.254 -0.799 1.00 1.07 H new ATOM 0 HD22 LEU A 55 -0.493 7.780 -0.057 1.00 1.07 H new ATOM 0 HD23 LEU A 55 -0.453 9.069 -1.283 1.00 1.07 H new ATOM 801 N ARG A 56 -4.209 9.607 2.329 1.00 0.86 N ATOM 802 CA ARG A 56 -5.434 10.272 2.725 1.00 1.10 C ATOM 803 C ARG A 56 -6.443 9.251 3.231 1.00 1.27 C ATOM 804 O ARG A 56 -7.557 9.160 2.715 1.00 1.87 O ATOM 805 CB ARG A 56 -6.021 11.032 1.537 1.00 1.24 C ATOM 806 CG ARG A 56 -5.075 12.059 0.942 1.00 1.28 C ATOM 807 CD ARG A 56 -5.717 12.799 -0.214 1.00 1.54 C ATOM 808 NE ARG A 56 -4.767 13.677 -0.889 1.00 1.89 N ATOM 809 CZ ARG A 56 -5.002 14.955 -1.174 1.00 2.58 C ATOM 810 NH1 ARG A 56 -6.123 15.542 -0.770 1.00 2.98 N ATOM 811 NH2 ARG A 56 -4.097 15.656 -1.835 1.00 3.38 N ATOM 0 H ARG A 56 -4.351 8.779 1.750 1.00 0.86 H new ATOM 0 HA ARG A 56 -5.209 10.977 3.526 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -6.301 10.318 0.763 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -6.935 11.534 1.854 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -4.778 12.771 1.712 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -4.167 11.563 0.599 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -6.118 12.080 -0.928 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -6.558 13.387 0.153 1.00 1.54 H new ATOM 0 HE ARG A 56 -3.865 13.286 -1.160 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -6.812 15.012 -0.236 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -6.294 16.522 -0.993 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -3.223 15.217 -2.124 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -4.273 16.636 -2.056 1.00 3.38 H new ATOM 825 N ILE A 57 -6.030 8.471 4.226 1.00 1.08 N ATOM 826 CA ILE A 57 -6.886 7.442 4.805 1.00 1.25 C ATOM 827 C ILE A 57 -8.185 8.047 5.328 1.00 1.56 C ATOM 828 O ILE A 57 -8.184 8.771 6.327 1.00 1.90 O ATOM 829 CB ILE A 57 -6.169 6.689 5.950 1.00 1.42 C ATOM 830 CG1 ILE A 57 -4.919 5.981 5.420 1.00 1.57 C ATOM 831 CG2 ILE A 57 -7.108 5.685 6.606 1.00 1.61 C ATOM 832 CD1 ILE A 57 -4.097 5.301 6.495 1.00 2.03 C ATOM 0 H ILE A 57 -5.104 8.533 4.649 1.00 1.08 H new ATOM 0 HA ILE A 57 -7.116 6.731 4.012 1.00 1.25 H new ATOM 0 HB ILE A 57 -5.866 7.417 6.702 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -5.220 5.238 4.682 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -4.293 6.708 4.903 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -6.583 5.167 7.409 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -7.972 6.209 7.016 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -7.442 4.960 5.864 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -3.229 4.822 6.041 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -3.764 6.042 7.222 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -4.705 4.549 6.997 1.00 2.03 H new ATOM 844 N VAL A 58 -9.281 7.754 4.627 1.00 1.83 N ATOM 845 CA VAL A 58 -10.605 8.250 4.981 1.00 2.29 C ATOM 846 C VAL A 58 -10.595 9.775 5.135 1.00 2.61 C ATOM 847 O VAL A 58 -10.910 10.320 6.196 1.00 3.10 O ATOM 848 CB VAL A 58 -11.135 7.583 6.274 1.00 2.90 C ATOM 849 CG1 VAL A 58 -12.612 7.882 6.467 1.00 3.34 C ATOM 850 CG2 VAL A 58 -10.904 6.079 6.239 1.00 3.59 C ATOM 0 H VAL A 58 -9.272 7.164 3.795 1.00 1.83 H new ATOM 0 HA VAL A 58 -11.279 7.987 4.166 1.00 2.29 H new ATOM 0 HB VAL A 58 -10.583 7.999 7.117 1.00 2.90 H new ATOM 0 HG11 VAL A 58 -12.964 7.404 7.381 1.00 3.34 H new ATOM 0 HG12 VAL A 58 -12.758 8.960 6.542 1.00 3.34 H new ATOM 0 HG13 VAL A 58 -13.175 7.497 5.617 1.00 3.34 H new ATOM 0 HG21 VAL A 58 -11.284 5.631 7.157 1.00 3.59 H new ATOM 0 HG22 VAL A 58 -11.426 5.651 5.383 1.00 3.59 H new ATOM 0 HG23 VAL A 58 -9.837 5.877 6.151 1.00 3.59 H new ATOM 860 N GLU A 59 -10.209 10.464 4.070 1.00 2.90 N ATOM 861 CA GLU A 59 -10.163 11.918 4.080 1.00 3.62 C ATOM 862 C GLU A 59 -11.489 12.495 3.606 1.00 3.99 C ATOM 863 O GLU A 59 -12.052 13.390 4.234 1.00 4.50 O ATOM 864 CB GLU A 59 -9.021 12.430 3.196 1.00 4.22 C ATOM 865 CG GLU A 59 -8.909 13.946 3.168 1.00 5.05 C ATOM 866 CD GLU A 59 -7.745 14.439 2.330 1.00 5.92 C ATOM 867 OE1 GLU A 59 -6.627 14.558 2.872 1.00 6.32 O ATOM 868 OE2 GLU A 59 -7.947 14.736 1.133 1.00 6.43 O ATOM 0 H GLU A 59 -9.923 10.038 3.188 1.00 2.90 H new ATOM 0 HA GLU A 59 -9.983 12.245 5.104 1.00 3.62 H new ATOM 0 HB2 GLU A 59 -8.080 12.011 3.552 1.00 4.22 H new ATOM 0 HB3 GLU A 59 -9.168 12.066 2.179 1.00 4.22 H new ATOM 0 HG2 GLU A 59 -9.835 14.366 2.776 1.00 5.05 H new ATOM 0 HG3 GLU A 59 -8.798 14.315 4.187 1.00 5.05 H new ATOM 875 N ARG A 60 -11.990 11.968 2.499 1.00 4.20 N ATOM 876 CA ARG A 60 -13.247 12.431 1.931 1.00 4.93 C ATOM 877 C ARG A 60 -14.165 11.249 1.638 1.00 5.45 C ATOM 878 O ARG A 60 -14.989 11.288 0.724 1.00 5.73 O ATOM 879 CB ARG A 60 -12.992 13.237 0.662 1.00 5.41 C ATOM 880 CG ARG A 60 -12.229 12.472 -0.400 1.00 5.87 C ATOM 881 CD ARG A 60 -12.013 13.325 -1.632 1.00 6.36 C ATOM 882 NE ARG A 60 -13.276 13.715 -2.254 1.00 6.75 N ATOM 883 CZ ARG A 60 -13.380 14.236 -3.473 1.00 7.45 C ATOM 884 NH1 ARG A 60 -12.297 14.407 -4.225 1.00 7.84 N ATOM 885 NH2 ARG A 60 -14.571 14.581 -3.944 1.00 8.03 N ATOM 0 H ARG A 60 -11.543 11.216 1.974 1.00 4.20 H new ATOM 0 HA ARG A 60 -13.739 13.078 2.657 1.00 4.93 H new ATOM 0 HB2 ARG A 60 -13.947 13.560 0.249 1.00 5.41 H new ATOM 0 HB3 ARG A 60 -12.435 14.138 0.920 1.00 5.41 H new ATOM 0 HG2 ARG A 60 -11.266 12.152 -0.002 1.00 5.87 H new ATOM 0 HG3 ARG A 60 -12.779 11.570 -0.669 1.00 5.87 H new ATOM 0 HD2 ARG A 60 -11.451 14.219 -1.361 1.00 6.36 H new ATOM 0 HD3 ARG A 60 -11.408 12.775 -2.353 1.00 6.36 H new ATOM 0 HE ARG A 60 -14.133 13.579 -1.719 1.00 6.75 H new ATOM 0 HH11 ARG A 60 -11.380 14.138 -3.868 1.00 7.84 H new ATOM 0 HH12 ARG A 60 -12.383 14.807 -5.159 1.00 7.84 H new ATOM 0 HH21 ARG A 60 -15.404 14.446 -3.371 1.00 8.03 H new ATOM 0 HH22 ARG A 60 -14.653 14.981 -4.879 1.00 8.03 H new ATOM 899 N SER A 61 -14.001 10.194 2.419 1.00 5.94 N ATOM 900 CA SER A 61 -14.797 8.989 2.267 1.00 6.75 C ATOM 901 C SER A 61 -16.225 9.227 2.750 1.00 7.47 C ATOM 902 O SER A 61 -16.411 9.466 3.962 1.00 7.86 O ATOM 903 CB SER A 61 -14.151 7.851 3.046 1.00 7.03 C ATOM 904 OG SER A 61 -12.762 7.779 2.762 1.00 7.20 O ATOM 905 OXT SER A 61 -17.152 9.180 1.918 1.00 7.87 O ATOM 0 H SER A 61 -13.315 10.149 3.173 1.00 5.94 H new ATOM 0 HA SER A 61 -14.838 8.719 1.212 1.00 6.75 H new ATOM 0 HB2 SER A 61 -14.302 8.002 4.115 1.00 7.03 H new ATOM 0 HB3 SER A 61 -14.630 6.907 2.787 1.00 7.03 H new ATOM 0 HG SER A 61 -12.429 6.884 2.983 1.00 7.20 H new TER 911 SER A 61