USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=17 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 -38:sc= 0.0219 USER MOD Set 1.2: A 30 CYS SG : rot 42:sc= 2.11 USER MOD Set 1.3: A 33 CYS SG : rot -109:sc= 1.69 USER MOD Set 1.4: A 49 CYS SG : rot 32:sc= 1.79 USER MOD Set 2.1: A 31 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 32 THR OG1 : rot 180:sc= 0.03 USER MOD Set 3.1: A 15 CYS SG : rot -29:sc= 1.62 USER MOD Set 3.2: A 18 CYS SG : rot -124:sc= 1.56 USER MOD Set 3.3: A 21 CYS SG : rot 89:sc= 0.184 USER MOD Set 3.4: A 54 CYS SG : rot -160:sc= 1.23 USER MOD Set 4.1: A 7 GLN : amide:sc= 1.08 K(o=2.2,f=-7.7!) USER MOD Set 4.2: A 11 LYS NZ :NH3+ -142:sc= 1.16 (180deg=-0.364) USER MOD Single : A 1 GLY N :NH3+ -135:sc= 0.0396 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.118 K(o=-0.12,f=-0.85) USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=-0.002) USER MOD Single : A 43 SER OG : rot 180:sc= 0.0322 USER MOD Single : A 47 CYS SG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -21.532 -12.902 -3.094 1.00 17.98 N ATOM 2 CA GLY A 1 -22.686 -11.994 -3.292 1.00 17.73 C ATOM 3 C GLY A 1 -22.431 -10.620 -2.713 1.00 17.26 C ATOM 4 O GLY A 1 -21.291 -10.155 -2.717 1.00 17.17 O ATOM 0 H1 GLY A 1 -21.339 -13.416 -3.977 1.00 17.98 H new ATOM 0 H2 GLY A 1 -20.695 -12.346 -2.827 1.00 17.98 H new ATOM 0 H3 GLY A 1 -21.751 -13.582 -2.338 1.00 17.98 H new ATOM 0 HA2 GLY A 1 -22.899 -11.905 -4.357 1.00 17.73 H new ATOM 0 HA3 GLY A 1 -23.571 -12.426 -2.825 1.00 17.73 H new ATOM 10 N PRO A 2 -23.474 -9.945 -2.198 1.00 17.10 N ATOM 11 CA PRO A 2 -23.346 -8.600 -1.625 1.00 16.81 C ATOM 12 C PRO A 2 -22.460 -8.573 -0.384 1.00 16.40 C ATOM 13 O PRO A 2 -21.913 -7.529 -0.020 1.00 16.23 O ATOM 14 CB PRO A 2 -24.785 -8.216 -1.263 1.00 16.96 C ATOM 15 CG PRO A 2 -25.518 -9.507 -1.161 1.00 17.19 C ATOM 16 CD PRO A 2 -24.864 -10.431 -2.148 1.00 17.34 C ATOM 0 HA PRO A 2 -22.873 -7.912 -2.325 1.00 16.81 H new ATOM 0 HB2 PRO A 2 -24.821 -7.667 -0.322 1.00 16.96 H new ATOM 0 HB3 PRO A 2 -25.225 -7.572 -2.025 1.00 16.96 H new ATOM 0 HG2 PRO A 2 -25.459 -9.911 -0.150 1.00 17.19 H new ATOM 0 HG3 PRO A 2 -26.575 -9.375 -1.391 1.00 17.19 H new ATOM 0 HD2 PRO A 2 -24.915 -11.470 -1.822 1.00 17.34 H new ATOM 0 HD3 PRO A 2 -25.343 -10.380 -3.126 1.00 17.34 H new ATOM 24 N LEU A 3 -22.321 -9.720 0.268 1.00 16.40 N ATOM 25 CA LEU A 3 -21.472 -9.824 1.443 1.00 16.19 C ATOM 26 C LEU A 3 -20.009 -9.845 1.030 1.00 15.68 C ATOM 27 O LEU A 3 -19.588 -10.692 0.242 1.00 15.79 O ATOM 28 CB LEU A 3 -21.809 -11.076 2.252 1.00 16.65 C ATOM 29 CG LEU A 3 -23.239 -11.142 2.787 1.00 17.01 C ATOM 30 CD1 LEU A 3 -23.425 -12.386 3.641 1.00 17.40 C ATOM 31 CD2 LEU A 3 -23.574 -9.891 3.585 1.00 17.47 C ATOM 0 H LEU A 3 -22.785 -10.589 0.002 1.00 16.40 H new ATOM 0 HA LEU A 3 -21.652 -8.953 2.073 1.00 16.19 H new ATOM 0 HB2 LEU A 3 -21.632 -11.951 1.627 1.00 16.65 H new ATOM 0 HB3 LEU A 3 -21.120 -11.141 3.094 1.00 16.65 H new ATOM 0 HG LEU A 3 -23.922 -11.197 1.939 1.00 17.01 H new ATOM 0 HD11 LEU A 3 -24.448 -12.420 4.016 1.00 17.40 H new ATOM 0 HD12 LEU A 3 -23.229 -13.273 3.039 1.00 17.40 H new ATOM 0 HD13 LEU A 3 -22.732 -12.357 4.481 1.00 17.40 H new ATOM 0 HD21 LEU A 3 -24.597 -9.959 3.956 1.00 17.47 H new ATOM 0 HD22 LEU A 3 -22.887 -9.802 4.427 1.00 17.47 H new ATOM 0 HD23 LEU A 3 -23.478 -9.014 2.944 1.00 17.47 H new ATOM 43 N GLY A 4 -19.244 -8.901 1.551 1.00 15.28 N ATOM 44 CA GLY A 4 -17.845 -8.811 1.202 1.00 14.93 C ATOM 45 C GLY A 4 -17.617 -7.928 -0.004 1.00 14.11 C ATOM 46 O GLY A 4 -16.556 -7.977 -0.629 1.00 13.97 O ATOM 0 H GLY A 4 -19.568 -8.194 2.211 1.00 15.28 H new ATOM 0 HA2 GLY A 4 -17.284 -8.418 2.050 1.00 14.93 H new ATOM 0 HA3 GLY A 4 -17.457 -9.809 0.999 1.00 14.93 H new ATOM 50 N SER A 5 -18.614 -7.125 -0.345 1.00 13.75 N ATOM 51 CA SER A 5 -18.489 -6.196 -1.456 1.00 13.10 C ATOM 52 C SER A 5 -17.564 -5.051 -1.060 1.00 12.39 C ATOM 53 O SER A 5 -16.690 -4.644 -1.828 1.00 12.20 O ATOM 54 CB SER A 5 -19.867 -5.664 -1.860 1.00 13.37 C ATOM 55 OG SER A 5 -19.794 -4.887 -3.042 1.00 13.77 O ATOM 0 H SER A 5 -19.516 -7.099 0.131 1.00 13.75 H new ATOM 0 HA SER A 5 -18.061 -6.715 -2.314 1.00 13.10 H new ATOM 0 HB2 SER A 5 -20.551 -6.499 -2.013 1.00 13.37 H new ATOM 0 HB3 SER A 5 -20.277 -5.060 -1.051 1.00 13.37 H new ATOM 0 HG SER A 5 -20.689 -4.562 -3.276 1.00 13.77 H new ATOM 61 N GLU A 6 -17.750 -4.557 0.156 1.00 12.18 N ATOM 62 CA GLU A 6 -16.899 -3.517 0.705 1.00 11.72 C ATOM 63 C GLU A 6 -16.289 -4.002 2.016 1.00 10.78 C ATOM 64 O GLU A 6 -16.995 -4.164 3.014 1.00 10.60 O ATOM 65 CB GLU A 6 -17.705 -2.235 0.939 1.00 12.11 C ATOM 66 CG GLU A 6 -16.856 -1.046 1.372 1.00 12.47 C ATOM 67 CD GLU A 6 -15.910 -0.576 0.286 1.00 12.75 C ATOM 68 OE1 GLU A 6 -14.876 -1.233 0.066 1.00 12.98 O ATOM 69 OE2 GLU A 6 -16.201 0.452 -0.363 1.00 12.91 O ATOM 0 H GLU A 6 -18.492 -4.865 0.785 1.00 12.18 H new ATOM 0 HA GLU A 6 -16.102 -3.296 -0.005 1.00 11.72 H new ATOM 0 HB2 GLU A 6 -18.234 -1.977 0.022 1.00 12.11 H new ATOM 0 HB3 GLU A 6 -18.461 -2.426 1.700 1.00 12.11 H new ATOM 0 HG2 GLU A 6 -17.510 -0.223 1.659 1.00 12.47 H new ATOM 0 HG3 GLU A 6 -16.280 -1.319 2.256 1.00 12.47 H new ATOM 76 N GLN A 7 -14.988 -4.256 2.004 1.00 10.39 N ATOM 77 CA GLN A 7 -14.299 -4.757 3.184 1.00 9.65 C ATOM 78 C GLN A 7 -14.093 -3.644 4.201 1.00 9.04 C ATOM 79 O GLN A 7 -13.270 -2.745 4.002 1.00 9.07 O ATOM 80 CB GLN A 7 -12.953 -5.378 2.805 1.00 9.91 C ATOM 81 CG GLN A 7 -13.074 -6.630 1.950 1.00 10.36 C ATOM 82 CD GLN A 7 -11.728 -7.253 1.638 1.00 10.71 C ATOM 83 OE1 GLN A 7 -10.782 -7.132 2.417 1.00 10.95 O ATOM 84 NE2 GLN A 7 -11.639 -7.937 0.510 1.00 10.97 N ATOM 0 H GLN A 7 -14.388 -4.123 1.190 1.00 10.39 H new ATOM 0 HA GLN A 7 -14.923 -5.529 3.634 1.00 9.65 H new ATOM 0 HB2 GLN A 7 -12.360 -4.638 2.267 1.00 9.91 H new ATOM 0 HB3 GLN A 7 -12.407 -5.623 3.716 1.00 9.91 H new ATOM 0 HG2 GLN A 7 -13.697 -7.360 2.467 1.00 10.36 H new ATOM 0 HG3 GLN A 7 -13.580 -6.381 1.017 1.00 10.36 H new ATOM 0 HE21 GLN A 7 -12.448 -8.012 -0.106 1.00 10.97 H new ATOM 0 HE22 GLN A 7 -10.761 -8.390 0.256 1.00 10.97 H new ATOM 93 N ARG A 8 -14.853 -3.708 5.284 1.00 8.75 N ATOM 94 CA ARG A 8 -14.754 -2.733 6.360 1.00 8.41 C ATOM 95 C ARG A 8 -13.388 -2.815 7.026 1.00 7.82 C ATOM 96 O ARG A 8 -12.773 -3.882 7.052 1.00 7.93 O ATOM 97 CB ARG A 8 -15.859 -2.982 7.383 1.00 8.81 C ATOM 98 CG ARG A 8 -17.252 -2.772 6.822 1.00 9.15 C ATOM 99 CD ARG A 8 -18.314 -3.412 7.699 1.00 9.67 C ATOM 100 NE ARG A 8 -18.302 -2.901 9.070 1.00 10.26 N ATOM 101 CZ ARG A 8 -19.137 -3.324 10.017 1.00 10.93 C ATOM 102 NH1 ARG A 8 -20.056 -4.239 9.733 1.00 11.11 N ATOM 103 NH2 ARG A 8 -19.054 -2.832 11.244 1.00 11.60 N ATOM 0 H ARG A 8 -15.552 -4.433 5.442 1.00 8.75 H new ATOM 0 HA ARG A 8 -14.873 -1.732 5.944 1.00 8.41 H new ATOM 0 HB2 ARG A 8 -15.775 -4.002 7.757 1.00 8.81 H new ATOM 0 HB3 ARG A 8 -15.713 -2.317 8.234 1.00 8.81 H new ATOM 0 HG2 ARG A 8 -17.450 -1.704 6.731 1.00 9.15 H new ATOM 0 HG3 ARG A 8 -17.307 -3.193 5.818 1.00 9.15 H new ATOM 0 HD2 ARG A 8 -19.296 -3.236 7.259 1.00 9.67 H new ATOM 0 HD3 ARG A 8 -18.162 -4.491 7.717 1.00 9.67 H new ATOM 0 HE ARG A 8 -17.619 -2.184 9.313 1.00 10.26 H new ATOM 0 HH11 ARG A 8 -20.123 -4.619 8.789 1.00 11.11 H new ATOM 0 HH12 ARG A 8 -20.695 -4.562 10.459 1.00 11.11 H new ATOM 0 HH21 ARG A 8 -18.350 -2.128 11.465 1.00 11.60 H new ATOM 0 HH22 ARG A 8 -19.694 -3.157 11.968 1.00 11.60 H new ATOM 117 N MET A 9 -12.910 -1.673 7.521 1.00 7.48 N ATOM 118 CA MET A 9 -11.597 -1.565 8.172 1.00 7.21 C ATOM 119 C MET A 9 -10.467 -1.606 7.136 1.00 6.19 C ATOM 120 O MET A 9 -9.314 -1.309 7.454 1.00 6.29 O ATOM 121 CB MET A 9 -11.407 -2.663 9.228 1.00 8.00 C ATOM 122 CG MET A 9 -10.175 -2.469 10.096 1.00 8.69 C ATOM 123 SD MET A 9 -10.228 -0.925 11.026 1.00 9.57 S ATOM 124 CE MET A 9 -8.634 -0.971 11.838 1.00 10.21 C ATOM 0 H MET A 9 -13.422 -0.792 7.483 1.00 7.48 H new ATOM 0 HA MET A 9 -11.558 -0.602 8.681 1.00 7.21 H new ATOM 0 HB2 MET A 9 -12.289 -2.697 9.867 1.00 8.00 H new ATOM 0 HB3 MET A 9 -11.339 -3.629 8.727 1.00 8.00 H new ATOM 0 HG2 MET A 9 -10.087 -3.305 10.790 1.00 8.69 H new ATOM 0 HG3 MET A 9 -9.285 -2.481 9.467 1.00 8.69 H new ATOM 0 HE1 MET A 9 -8.514 -0.080 12.454 1.00 10.21 H new ATOM 0 HE2 MET A 9 -8.572 -1.859 12.467 1.00 10.21 H new ATOM 0 HE3 MET A 9 -7.844 -1.002 11.088 1.00 10.21 H new ATOM 134 N PHE A 10 -10.817 -1.951 5.898 1.00 5.50 N ATOM 135 CA PHE A 10 -9.913 -1.848 4.750 1.00 4.63 C ATOM 136 C PHE A 10 -8.555 -2.503 5.010 1.00 4.67 C ATOM 137 O PHE A 10 -7.541 -1.815 5.180 1.00 4.98 O ATOM 138 CB PHE A 10 -9.709 -0.377 4.369 1.00 4.51 C ATOM 139 CG PHE A 10 -10.984 0.368 4.095 1.00 4.90 C ATOM 140 CD1 PHE A 10 -11.719 0.111 2.951 1.00 5.56 C ATOM 141 CD2 PHE A 10 -11.446 1.323 4.986 1.00 5.06 C ATOM 142 CE1 PHE A 10 -12.891 0.795 2.698 1.00 6.28 C ATOM 143 CE2 PHE A 10 -12.617 2.010 4.738 1.00 5.85 C ATOM 144 CZ PHE A 10 -13.341 1.744 3.593 1.00 6.41 C ATOM 0 H PHE A 10 -11.741 -2.312 5.660 1.00 5.50 H new ATOM 0 HA PHE A 10 -10.384 -2.386 3.927 1.00 4.63 H new ATOM 0 HB2 PHE A 10 -9.173 0.125 5.175 1.00 4.51 H new ATOM 0 HB3 PHE A 10 -9.074 -0.327 3.484 1.00 4.51 H new ATOM 0 HD1 PHE A 10 -11.372 -0.633 2.249 1.00 5.56 H new ATOM 0 HD2 PHE A 10 -10.884 1.532 5.884 1.00 5.06 H new ATOM 0 HE1 PHE A 10 -13.455 0.588 1.801 1.00 6.28 H new ATOM 0 HE2 PHE A 10 -12.966 2.754 5.438 1.00 5.85 H new ATOM 0 HZ PHE A 10 -14.259 2.278 3.398 1.00 6.41 H new ATOM 154 N LYS A 11 -8.537 -3.828 5.046 1.00 4.87 N ATOM 155 CA LYS A 11 -7.287 -4.562 5.177 1.00 5.41 C ATOM 156 C LYS A 11 -6.660 -4.762 3.799 1.00 5.00 C ATOM 157 O LYS A 11 -7.257 -5.386 2.918 1.00 5.52 O ATOM 158 CB LYS A 11 -7.509 -5.903 5.887 1.00 6.37 C ATOM 159 CG LYS A 11 -8.487 -6.829 5.187 1.00 7.03 C ATOM 160 CD LYS A 11 -8.763 -8.070 6.016 1.00 8.06 C ATOM 161 CE LYS A 11 -9.720 -9.012 5.309 1.00 8.85 C ATOM 162 NZ LYS A 11 -10.963 -8.324 4.872 1.00 9.52 N ATOM 0 H LYS A 11 -9.370 -4.414 4.987 1.00 4.87 H new ATOM 0 HA LYS A 11 -6.599 -3.981 5.791 1.00 5.41 H new ATOM 0 HB2 LYS A 11 -6.550 -6.413 5.983 1.00 6.37 H new ATOM 0 HB3 LYS A 11 -7.870 -5.710 6.897 1.00 6.37 H new ATOM 0 HG2 LYS A 11 -9.421 -6.300 4.999 1.00 7.03 H new ATOM 0 HG3 LYS A 11 -8.085 -7.120 4.217 1.00 7.03 H new ATOM 0 HD2 LYS A 11 -7.826 -8.588 6.220 1.00 8.06 H new ATOM 0 HD3 LYS A 11 -9.183 -7.779 6.979 1.00 8.06 H new ATOM 0 HE2 LYS A 11 -9.224 -9.448 4.442 1.00 8.85 H new ATOM 0 HE3 LYS A 11 -9.977 -9.835 5.976 1.00 8.85 H new ATOM 0 HZ1 LYS A 11 -11.776 -8.960 5.002 1.00 9.52 H new ATOM 0 HZ2 LYS A 11 -11.102 -7.464 5.440 1.00 9.52 H new ATOM 0 HZ3 LYS A 11 -10.883 -8.067 3.868 1.00 9.52 H new ATOM 176 N ARG A 12 -5.465 -4.201 3.618 1.00 4.45 N ATOM 177 CA ARG A 12 -4.792 -4.184 2.321 1.00 4.48 C ATOM 178 C ARG A 12 -5.664 -3.448 1.299 1.00 3.77 C ATOM 179 O ARG A 12 -5.676 -3.761 0.108 1.00 4.21 O ATOM 180 CB ARG A 12 -4.472 -5.609 1.854 1.00 5.12 C ATOM 181 CG ARG A 12 -3.543 -5.664 0.651 1.00 5.85 C ATOM 182 CD ARG A 12 -3.296 -7.089 0.196 1.00 6.62 C ATOM 183 NE ARG A 12 -2.575 -7.872 1.198 1.00 7.28 N ATOM 184 CZ ARG A 12 -2.008 -9.050 0.945 1.00 8.13 C ATOM 185 NH1 ARG A 12 -2.086 -9.574 -0.271 1.00 8.44 N ATOM 186 NH2 ARG A 12 -1.366 -9.702 1.903 1.00 8.89 N ATOM 0 H ARG A 12 -4.938 -3.747 4.364 1.00 4.45 H new ATOM 0 HA ARG A 12 -3.845 -3.653 2.418 1.00 4.48 H new ATOM 0 HB2 ARG A 12 -4.017 -6.159 2.678 1.00 5.12 H new ATOM 0 HB3 ARG A 12 -5.403 -6.118 1.606 1.00 5.12 H new ATOM 0 HG2 ARG A 12 -3.975 -5.090 -0.169 1.00 5.85 H new ATOM 0 HG3 ARG A 12 -2.593 -5.193 0.903 1.00 5.85 H new ATOM 0 HD2 ARG A 12 -4.250 -7.570 -0.021 1.00 6.62 H new ATOM 0 HD3 ARG A 12 -2.726 -7.078 -0.733 1.00 6.62 H new ATOM 0 HE ARG A 12 -2.502 -7.495 2.143 1.00 7.28 H new ATOM 0 HH11 ARG A 12 -2.580 -9.075 -1.011 1.00 8.44 H new ATOM 0 HH12 ARG A 12 -1.652 -10.476 -0.466 1.00 8.44 H new ATOM 0 HH21 ARG A 12 -1.304 -9.302 2.839 1.00 8.89 H new ATOM 0 HH22 ARG A 12 -0.933 -10.604 1.704 1.00 8.89 H new ATOM 200 N VAL A 13 -6.402 -2.463 1.791 1.00 3.08 N ATOM 201 CA VAL A 13 -7.305 -1.674 0.966 1.00 2.79 C ATOM 202 C VAL A 13 -7.276 -0.227 1.438 1.00 2.20 C ATOM 203 O VAL A 13 -7.122 0.038 2.632 1.00 2.68 O ATOM 204 CB VAL A 13 -8.765 -2.197 1.038 1.00 3.52 C ATOM 205 CG1 VAL A 13 -9.690 -1.342 0.185 1.00 4.24 C ATOM 206 CG2 VAL A 13 -8.858 -3.654 0.609 1.00 4.07 C ATOM 0 H VAL A 13 -6.391 -2.189 2.773 1.00 3.08 H new ATOM 0 HA VAL A 13 -6.968 -1.754 -0.068 1.00 2.79 H new ATOM 0 HB VAL A 13 -9.082 -2.128 2.078 1.00 3.52 H new ATOM 0 HG11 VAL A 13 -10.707 -1.728 0.252 1.00 4.24 H new ATOM 0 HG12 VAL A 13 -9.668 -0.313 0.544 1.00 4.24 H new ATOM 0 HG13 VAL A 13 -9.358 -1.371 -0.853 1.00 4.24 H new ATOM 0 HG21 VAL A 13 -9.894 -3.986 0.672 1.00 4.07 H new ATOM 0 HG22 VAL A 13 -8.507 -3.754 -0.418 1.00 4.07 H new ATOM 0 HG23 VAL A 13 -8.240 -4.267 1.265 1.00 4.07 H new ATOM 216 N GLY A 14 -7.400 0.705 0.509 1.00 1.80 N ATOM 217 CA GLY A 14 -7.427 2.100 0.870 1.00 1.77 C ATOM 218 C GLY A 14 -8.675 2.791 0.369 1.00 1.79 C ATOM 219 O GLY A 14 -9.690 2.146 0.110 1.00 2.15 O ATOM 0 H GLY A 14 -7.482 0.518 -0.490 1.00 1.80 H new ATOM 0 HA2 GLY A 14 -7.371 2.195 1.954 1.00 1.77 H new ATOM 0 HA3 GLY A 14 -6.548 2.598 0.460 1.00 1.77 H new ATOM 223 N CYS A 15 -8.599 4.107 0.248 1.00 1.51 N ATOM 224 CA CYS A 15 -9.706 4.903 -0.270 1.00 1.58 C ATOM 225 C CYS A 15 -10.057 4.517 -1.711 1.00 1.54 C ATOM 226 O CYS A 15 -11.214 4.600 -2.120 1.00 1.81 O ATOM 227 CB CYS A 15 -9.341 6.385 -0.215 1.00 1.49 C ATOM 228 SG CYS A 15 -8.046 6.867 -1.388 1.00 1.54 S ATOM 0 H CYS A 15 -7.776 4.652 0.503 1.00 1.51 H new ATOM 0 HA CYS A 15 -10.579 4.707 0.353 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -10.235 6.977 -0.412 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -9.013 6.631 0.795 1.00 1.49 H new ATOM 0 HG CYS A 15 -7.260 5.855 -1.607 1.00 1.54 H new ATOM 233 N GLY A 16 -9.052 4.096 -2.472 1.00 1.34 N ATOM 234 CA GLY A 16 -9.259 3.767 -3.870 1.00 1.36 C ATOM 235 C GLY A 16 -8.963 4.925 -4.809 1.00 1.23 C ATOM 236 O GLY A 16 -8.669 4.712 -5.985 1.00 1.31 O ATOM 0 H GLY A 16 -8.094 3.976 -2.143 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -8.624 2.922 -4.135 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -10.291 3.447 -4.012 1.00 1.36 H new ATOM 240 N GLU A 17 -8.990 6.151 -4.292 1.00 1.13 N ATOM 241 CA GLU A 17 -8.907 7.332 -5.148 1.00 1.11 C ATOM 242 C GLU A 17 -7.525 7.988 -5.115 1.00 0.93 C ATOM 243 O GLU A 17 -7.125 8.632 -6.082 1.00 0.95 O ATOM 244 CB GLU A 17 -9.961 8.360 -4.736 1.00 1.32 C ATOM 245 CG GLU A 17 -11.367 7.792 -4.646 1.00 1.55 C ATOM 246 CD GLU A 17 -12.408 8.861 -4.388 1.00 2.06 C ATOM 247 OE1 GLU A 17 -12.251 9.633 -3.420 1.00 2.66 O ATOM 248 OE2 GLU A 17 -13.391 8.936 -5.158 1.00 2.12 O ATOM 0 H GLU A 17 -9.068 6.352 -3.295 1.00 1.13 H new ATOM 0 HA GLU A 17 -9.089 6.992 -6.167 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -9.686 8.781 -3.769 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -9.955 9.180 -5.454 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -11.606 7.273 -5.574 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -11.406 7.051 -3.847 1.00 1.55 H new ATOM 255 N CYS A 18 -6.791 7.829 -4.019 1.00 0.84 N ATOM 256 CA CYS A 18 -5.496 8.495 -3.895 1.00 0.76 C ATOM 257 C CYS A 18 -4.432 7.749 -4.689 1.00 0.59 C ATOM 258 O CYS A 18 -4.589 6.558 -4.971 1.00 0.55 O ATOM 259 CB CYS A 18 -5.058 8.619 -2.429 1.00 0.84 C ATOM 260 SG CYS A 18 -4.359 7.111 -1.713 1.00 1.26 S ATOM 0 H CYS A 18 -7.061 7.258 -3.218 1.00 0.84 H new ATOM 0 HA CYS A 18 -5.610 9.500 -4.300 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -4.319 9.417 -2.352 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -5.918 8.922 -1.832 1.00 0.84 H new ATOM 0 HG CYS A 18 -5.026 6.788 -0.645 1.00 1.26 H new ATOM 265 N ALA A 19 -3.365 8.464 -5.039 1.00 0.62 N ATOM 266 CA ALA A 19 -2.273 7.928 -5.848 1.00 0.59 C ATOM 267 C ALA A 19 -1.853 6.531 -5.406 1.00 0.46 C ATOM 268 O ALA A 19 -1.892 5.592 -6.198 1.00 0.49 O ATOM 269 CB ALA A 19 -1.082 8.870 -5.797 1.00 0.74 C ATOM 0 H ALA A 19 -3.233 9.438 -4.767 1.00 0.62 H new ATOM 0 HA ALA A 19 -2.637 7.846 -6.872 1.00 0.59 H new ATOM 0 HB1 ALA A 19 -0.271 8.465 -6.402 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -1.373 9.846 -6.187 1.00 0.74 H new ATOM 0 HB3 ALA A 19 -0.746 8.977 -4.765 1.00 0.74 H new ATOM 275 N ALA A 20 -1.480 6.400 -4.134 1.00 0.37 N ATOM 276 CA ALA A 20 -0.981 5.134 -3.595 1.00 0.32 C ATOM 277 C ALA A 20 -1.975 3.988 -3.783 1.00 0.29 C ATOM 278 O ALA A 20 -1.576 2.836 -3.932 1.00 0.35 O ATOM 279 CB ALA A 20 -0.632 5.291 -2.127 1.00 0.36 C ATOM 0 H ALA A 20 -1.514 7.159 -3.453 1.00 0.37 H new ATOM 0 HA ALA A 20 -0.083 4.876 -4.157 1.00 0.32 H new ATOM 0 HB1 ALA A 20 -0.262 4.343 -1.738 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.138 6.054 -2.016 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.521 5.589 -1.572 1.00 0.36 H new ATOM 285 N CYS A 21 -3.266 4.304 -3.780 1.00 0.32 N ATOM 286 CA CYS A 21 -4.298 3.290 -3.976 1.00 0.42 C ATOM 287 C CYS A 21 -4.339 2.813 -5.425 1.00 0.47 C ATOM 288 O CYS A 21 -4.679 1.666 -5.702 1.00 0.59 O ATOM 289 CB CYS A 21 -5.669 3.826 -3.562 1.00 0.53 C ATOM 290 SG CYS A 21 -5.989 3.737 -1.786 1.00 0.64 S ATOM 0 H CYS A 21 -3.622 5.250 -3.645 1.00 0.32 H new ATOM 0 HA CYS A 21 -4.046 2.439 -3.343 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.754 4.864 -3.884 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -6.441 3.264 -4.088 1.00 0.53 H new ATOM 0 HG CYS A 21 -5.569 4.827 -1.214 1.00 0.64 H new ATOM 295 N GLN A 22 -3.986 3.700 -6.343 1.00 0.49 N ATOM 296 CA GLN A 22 -4.002 3.378 -7.763 1.00 0.62 C ATOM 297 C GLN A 22 -2.661 2.776 -8.184 1.00 0.56 C ATOM 298 O GLN A 22 -2.507 2.284 -9.304 1.00 0.63 O ATOM 299 CB GLN A 22 -4.327 4.633 -8.575 1.00 0.78 C ATOM 300 CG GLN A 22 -5.645 5.276 -8.167 1.00 0.91 C ATOM 301 CD GLN A 22 -5.967 6.533 -8.948 1.00 1.45 C ATOM 302 OE1 GLN A 22 -5.072 7.252 -9.396 1.00 2.02 O ATOM 303 NE2 GLN A 22 -7.249 6.810 -9.109 1.00 1.87 N ATOM 0 H GLN A 22 -3.684 4.651 -6.130 1.00 0.49 H new ATOM 0 HA GLN A 22 -4.776 2.636 -7.957 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -3.522 5.357 -8.453 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -4.366 4.375 -9.633 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -6.451 4.555 -8.305 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -5.610 5.516 -7.104 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -7.958 6.187 -8.722 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -7.530 7.646 -9.621 1.00 1.87 H new ATOM 312 N VAL A 23 -1.700 2.823 -7.269 1.00 0.48 N ATOM 313 CA VAL A 23 -0.396 2.199 -7.463 1.00 0.48 C ATOM 314 C VAL A 23 -0.521 0.686 -7.278 1.00 0.49 C ATOM 315 O VAL A 23 -1.356 0.223 -6.503 1.00 0.85 O ATOM 316 CB VAL A 23 0.635 2.774 -6.457 1.00 0.49 C ATOM 317 CG1 VAL A 23 1.976 2.075 -6.569 1.00 0.57 C ATOM 318 CG2 VAL A 23 0.815 4.268 -6.663 1.00 0.55 C ATOM 0 H VAL A 23 -1.803 3.295 -6.371 1.00 0.48 H new ATOM 0 HA VAL A 23 -0.048 2.413 -8.474 1.00 0.48 H new ATOM 0 HB VAL A 23 0.241 2.597 -5.456 1.00 0.49 H new ATOM 0 HG11 VAL A 23 2.672 2.505 -5.849 1.00 0.57 H new ATOM 0 HG12 VAL A 23 1.851 1.012 -6.362 1.00 0.57 H new ATOM 0 HG13 VAL A 23 2.371 2.204 -7.577 1.00 0.57 H new ATOM 0 HG21 VAL A 23 1.543 4.649 -5.946 1.00 0.55 H new ATOM 0 HG22 VAL A 23 1.171 4.455 -7.676 1.00 0.55 H new ATOM 0 HG23 VAL A 23 -0.139 4.773 -6.515 1.00 0.55 H new ATOM 328 N THR A 24 0.282 -0.081 -8.007 1.00 0.51 N ATOM 329 CA THR A 24 0.231 -1.534 -7.917 1.00 0.58 C ATOM 330 C THR A 24 1.474 -2.110 -7.236 1.00 0.54 C ATOM 331 O THR A 24 1.374 -3.019 -6.413 1.00 0.65 O ATOM 332 CB THR A 24 0.068 -2.170 -9.312 1.00 0.73 C ATOM 333 OG1 THR A 24 0.973 -1.557 -10.243 1.00 1.46 O ATOM 334 CG2 THR A 24 -1.361 -2.021 -9.811 1.00 1.29 C ATOM 0 H THR A 24 0.974 0.279 -8.665 1.00 0.51 H new ATOM 0 HA THR A 24 -0.638 -1.778 -7.306 1.00 0.58 H new ATOM 0 HB THR A 24 0.299 -3.232 -9.231 1.00 0.73 H new ATOM 0 HG1 THR A 24 0.863 -1.969 -11.125 1.00 1.46 H new ATOM 0 HG21 THR A 24 -1.452 -2.477 -10.797 1.00 1.29 H new ATOM 0 HG22 THR A 24 -2.042 -2.516 -9.118 1.00 1.29 H new ATOM 0 HG23 THR A 24 -1.615 -0.963 -9.876 1.00 1.29 H new ATOM 342 N GLU A 25 2.642 -1.577 -7.575 1.00 0.52 N ATOM 343 CA GLU A 25 3.901 -2.091 -7.045 1.00 0.58 C ATOM 344 C GLU A 25 4.628 -1.026 -6.241 1.00 0.53 C ATOM 345 O GLU A 25 4.119 0.075 -6.051 1.00 0.61 O ATOM 346 CB GLU A 25 4.805 -2.562 -8.184 1.00 0.75 C ATOM 347 CG GLU A 25 4.155 -3.578 -9.104 1.00 0.99 C ATOM 348 CD GLU A 25 5.102 -4.070 -10.174 1.00 1.49 C ATOM 349 OE1 GLU A 25 5.329 -3.333 -11.156 1.00 1.88 O ATOM 350 OE2 GLU A 25 5.628 -5.193 -10.038 1.00 1.72 O ATOM 0 H GLU A 25 2.744 -0.789 -8.215 1.00 0.52 H new ATOM 0 HA GLU A 25 3.667 -2.931 -6.391 1.00 0.58 H new ATOM 0 HB2 GLU A 25 5.112 -1.697 -8.773 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.710 -2.997 -7.760 1.00 0.75 H new ATOM 0 HG2 GLU A 25 3.803 -4.425 -8.515 1.00 0.99 H new ATOM 0 HG3 GLU A 25 3.279 -3.131 -9.574 1.00 0.99 H new ATOM 357 N ASP A 26 5.814 -1.358 -5.762 1.00 0.52 N ATOM 358 CA ASP A 26 6.657 -0.373 -5.101 1.00 0.58 C ATOM 359 C ASP A 26 7.085 0.683 -6.118 1.00 0.47 C ATOM 360 O ASP A 26 7.373 0.373 -7.275 1.00 0.51 O ATOM 361 CB ASP A 26 7.882 -1.032 -4.452 1.00 0.76 C ATOM 362 CG ASP A 26 9.044 -1.224 -5.408 1.00 0.85 C ATOM 363 OD1 ASP A 26 9.074 -2.263 -6.099 1.00 0.86 O ATOM 364 OD2 ASP A 26 9.921 -0.335 -5.477 1.00 1.08 O ATOM 0 H ASP A 26 6.214 -2.295 -5.817 1.00 0.52 H new ATOM 0 HA ASP A 26 6.086 0.102 -4.303 1.00 0.58 H new ATOM 0 HB2 ASP A 26 8.211 -0.421 -3.611 1.00 0.76 H new ATOM 0 HB3 ASP A 26 7.591 -2.001 -4.047 1.00 0.76 H new ATOM 369 N CYS A 27 7.059 1.938 -5.695 1.00 0.45 N ATOM 370 CA CYS A 27 7.306 3.062 -6.588 1.00 0.51 C ATOM 371 C CYS A 27 8.731 3.079 -7.151 1.00 0.52 C ATOM 372 O CYS A 27 8.989 3.702 -8.179 1.00 0.64 O ATOM 373 CB CYS A 27 7.031 4.379 -5.872 1.00 0.60 C ATOM 374 SG CYS A 27 8.399 4.961 -4.851 1.00 0.99 S ATOM 0 H CYS A 27 6.867 2.206 -4.730 1.00 0.45 H new ATOM 0 HA CYS A 27 6.624 2.940 -7.429 1.00 0.51 H new ATOM 0 HB2 CYS A 27 6.796 5.142 -6.614 1.00 0.60 H new ATOM 0 HB3 CYS A 27 6.148 4.262 -5.244 1.00 0.60 H new ATOM 0 HG CYS A 27 8.971 3.947 -4.273 1.00 0.99 H new ATOM 379 N GLY A 28 9.650 2.400 -6.467 1.00 0.47 N ATOM 380 CA GLY A 28 11.043 2.416 -6.871 1.00 0.61 C ATOM 381 C GLY A 28 11.734 3.744 -6.600 1.00 0.70 C ATOM 382 O GLY A 28 12.780 4.028 -7.186 1.00 0.88 O ATOM 0 H GLY A 28 9.452 1.839 -5.639 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.576 1.624 -6.345 1.00 0.61 H new ATOM 0 HA3 GLY A 28 11.108 2.191 -7.936 1.00 0.61 H new ATOM 386 N ALA A 29 11.160 4.565 -5.718 1.00 0.65 N ATOM 387 CA ALA A 29 11.743 5.870 -5.403 1.00 0.81 C ATOM 388 C ALA A 29 11.799 6.178 -3.894 1.00 0.73 C ATOM 389 O ALA A 29 11.998 7.329 -3.514 1.00 0.96 O ATOM 390 CB ALA A 29 10.983 6.965 -6.131 1.00 1.05 C ATOM 0 H ALA A 29 10.300 4.352 -5.213 1.00 0.65 H new ATOM 0 HA ALA A 29 12.778 5.835 -5.744 1.00 0.81 H new ATOM 0 HB1 ALA A 29 11.422 7.933 -5.892 1.00 1.05 H new ATOM 0 HB2 ALA A 29 11.042 6.795 -7.206 1.00 1.05 H new ATOM 0 HB3 ALA A 29 9.939 6.953 -5.818 1.00 1.05 H new ATOM 396 N CYS A 30 11.621 5.178 -3.029 1.00 0.53 N ATOM 397 CA CYS A 30 11.817 5.398 -1.592 1.00 0.54 C ATOM 398 C CYS A 30 13.146 4.789 -1.189 1.00 0.47 C ATOM 399 O CYS A 30 13.489 3.710 -1.661 1.00 0.45 O ATOM 400 CB CYS A 30 10.730 4.737 -0.729 1.00 0.67 C ATOM 401 SG CYS A 30 9.030 5.052 -1.218 1.00 0.78 S ATOM 0 H CYS A 30 11.348 4.230 -3.287 1.00 0.53 H new ATOM 0 HA CYS A 30 11.778 6.474 -1.425 1.00 0.54 H new ATOM 0 HB2 CYS A 30 10.895 3.660 -0.736 1.00 0.67 H new ATOM 0 HB3 CYS A 30 10.858 5.072 0.300 1.00 0.67 H new ATOM 0 HG CYS A 30 8.929 4.975 -2.512 1.00 0.78 H new ATOM 406 N SER A 31 13.880 5.460 -0.311 1.00 0.63 N ATOM 407 CA SER A 31 15.088 4.884 0.272 1.00 0.74 C ATOM 408 C SER A 31 14.794 3.490 0.835 1.00 0.66 C ATOM 409 O SER A 31 15.671 2.628 0.905 1.00 0.74 O ATOM 410 CB SER A 31 15.627 5.802 1.373 1.00 1.00 C ATOM 411 OG SER A 31 14.622 6.094 2.333 1.00 1.64 O ATOM 0 H SER A 31 13.662 6.402 0.014 1.00 0.63 H new ATOM 0 HA SER A 31 15.845 4.789 -0.507 1.00 0.74 H new ATOM 0 HB2 SER A 31 16.476 5.326 1.864 1.00 1.00 H new ATOM 0 HB3 SER A 31 15.993 6.729 0.931 1.00 1.00 H new ATOM 0 HG SER A 31 14.992 6.680 3.026 1.00 1.64 H new ATOM 417 N THR A 32 13.543 3.286 1.228 1.00 0.59 N ATOM 418 CA THR A 32 13.088 2.014 1.752 1.00 0.62 C ATOM 419 C THR A 32 12.836 0.994 0.633 1.00 0.56 C ATOM 420 O THR A 32 13.426 -0.082 0.631 1.00 0.69 O ATOM 421 CB THR A 32 11.799 2.210 2.563 1.00 0.69 C ATOM 422 OG1 THR A 32 11.760 3.548 3.085 1.00 1.07 O ATOM 423 CG2 THR A 32 11.730 1.217 3.710 1.00 0.90 C ATOM 0 H THR A 32 12.818 4.002 1.190 1.00 0.59 H new ATOM 0 HA THR A 32 13.877 1.624 2.395 1.00 0.62 H new ATOM 0 HB THR A 32 10.945 2.043 1.906 1.00 0.69 H new ATOM 0 HG1 THR A 32 10.937 3.674 3.601 1.00 1.07 H new ATOM 0 HG21 THR A 32 10.809 1.373 4.272 1.00 0.90 H new ATOM 0 HG22 THR A 32 11.746 0.202 3.314 1.00 0.90 H new ATOM 0 HG23 THR A 32 12.586 1.362 4.369 1.00 0.90 H new ATOM 431 N CYS A 33 11.971 1.333 -0.330 1.00 0.43 N ATOM 432 CA CYS A 33 11.589 0.373 -1.371 1.00 0.53 C ATOM 433 C CYS A 33 12.751 0.081 -2.333 1.00 0.58 C ATOM 434 O CYS A 33 12.668 -0.826 -3.161 1.00 0.70 O ATOM 435 CB CYS A 33 10.316 0.825 -2.124 1.00 0.63 C ATOM 436 SG CYS A 33 10.472 2.290 -3.186 1.00 0.62 S ATOM 0 H CYS A 33 11.529 2.249 -0.410 1.00 0.43 H new ATOM 0 HA CYS A 33 11.349 -0.565 -0.871 1.00 0.53 H new ATOM 0 HB2 CYS A 33 9.972 -0.006 -2.740 1.00 0.63 H new ATOM 0 HB3 CYS A 33 9.537 1.020 -1.388 1.00 0.63 H new ATOM 0 HG CYS A 33 9.835 3.287 -2.647 1.00 0.62 H new ATOM 441 N LEU A 34 13.833 0.849 -2.218 1.00 0.55 N ATOM 442 CA LEU A 34 15.045 0.607 -3.004 1.00 0.69 C ATOM 443 C LEU A 34 15.918 -0.484 -2.389 1.00 0.81 C ATOM 444 O LEU A 34 16.949 -0.847 -2.953 1.00 0.97 O ATOM 445 CB LEU A 34 15.870 1.890 -3.155 1.00 0.69 C ATOM 446 CG LEU A 34 15.561 2.738 -4.392 1.00 0.78 C ATOM 447 CD1 LEU A 34 14.080 3.030 -4.495 1.00 1.09 C ATOM 448 CD2 LEU A 34 16.354 4.034 -4.357 1.00 1.14 C ATOM 0 H LEU A 34 13.897 1.647 -1.586 1.00 0.55 H new ATOM 0 HA LEU A 34 14.715 0.271 -3.987 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.716 2.505 -2.268 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.926 1.620 -3.177 1.00 0.69 H new ATOM 0 HG LEU A 34 15.856 2.169 -5.274 1.00 0.78 H new ATOM 0 HD11 LEU A 34 13.889 3.634 -5.382 1.00 1.09 H new ATOM 0 HD12 LEU A 34 13.529 2.093 -4.568 1.00 1.09 H new ATOM 0 HD13 LEU A 34 13.754 3.574 -3.609 1.00 1.09 H new ATOM 0 HD21 LEU A 34 16.123 4.626 -5.243 1.00 1.14 H new ATOM 0 HD22 LEU A 34 16.088 4.599 -3.464 1.00 1.14 H new ATOM 0 HD23 LEU A 34 17.420 3.808 -4.339 1.00 1.14 H new ATOM 460 N LEU A 35 15.506 -1.020 -1.245 1.00 0.82 N ATOM 461 CA LEU A 35 16.307 -2.025 -0.553 1.00 1.01 C ATOM 462 C LEU A 35 16.216 -3.377 -1.247 1.00 1.17 C ATOM 463 O LEU A 35 17.036 -4.268 -1.015 1.00 1.41 O ATOM 464 CB LEU A 35 15.872 -2.155 0.910 1.00 1.08 C ATOM 465 CG LEU A 35 16.175 -0.945 1.795 1.00 1.08 C ATOM 466 CD1 LEU A 35 15.568 -1.129 3.178 1.00 1.26 C ATOM 467 CD2 LEU A 35 17.678 -0.728 1.901 1.00 1.20 C ATOM 0 H LEU A 35 14.631 -0.779 -0.780 1.00 0.82 H new ATOM 0 HA LEU A 35 17.345 -1.694 -0.582 1.00 1.01 H new ATOM 0 HB2 LEU A 35 14.799 -2.344 0.937 1.00 1.08 H new ATOM 0 HB3 LEU A 35 16.360 -3.030 1.340 1.00 1.08 H new ATOM 0 HG LEU A 35 15.728 -0.063 1.337 1.00 1.08 H new ATOM 0 HD11 LEU A 35 15.794 -0.258 3.793 1.00 1.26 H new ATOM 0 HD12 LEU A 35 14.487 -1.240 3.089 1.00 1.26 H new ATOM 0 HD13 LEU A 35 15.987 -2.021 3.644 1.00 1.26 H new ATOM 0 HD21 LEU A 35 17.877 0.137 2.534 1.00 1.20 H new ATOM 0 HD22 LEU A 35 18.143 -1.612 2.337 1.00 1.20 H new ATOM 0 HD23 LEU A 35 18.091 -0.553 0.908 1.00 1.20 H new ATOM 479 N GLN A 36 15.206 -3.501 -2.111 1.00 1.26 N ATOM 480 CA GLN A 36 14.990 -4.695 -2.926 1.00 1.49 C ATOM 481 C GLN A 36 14.798 -5.920 -2.043 1.00 1.78 C ATOM 482 O GLN A 36 15.412 -6.962 -2.266 1.00 2.13 O ATOM 483 CB GLN A 36 16.157 -4.919 -3.898 1.00 1.87 C ATOM 484 CG GLN A 36 16.510 -3.697 -4.735 1.00 2.28 C ATOM 485 CD GLN A 36 15.323 -3.128 -5.487 1.00 2.96 C ATOM 486 OE1 GLN A 36 14.402 -3.851 -5.864 1.00 3.43 O ATOM 487 NE2 GLN A 36 15.342 -1.826 -5.715 1.00 3.64 N ATOM 0 H GLN A 36 14.511 -2.770 -2.265 1.00 1.26 H new ATOM 0 HA GLN A 36 14.083 -4.540 -3.511 1.00 1.49 H new ATOM 0 HB2 GLN A 36 17.036 -5.224 -3.330 1.00 1.87 H new ATOM 0 HB3 GLN A 36 15.907 -5.744 -4.565 1.00 1.87 H new ATOM 0 HG2 GLN A 36 16.924 -2.926 -4.085 1.00 2.28 H new ATOM 0 HG3 GLN A 36 17.290 -3.965 -5.448 1.00 2.28 H new ATOM 0 HE21 GLN A 36 16.125 -1.262 -5.385 1.00 3.64 H new ATOM 0 HE22 GLN A 36 14.573 -1.386 -6.221 1.00 3.64 H new ATOM 496 N LEU A 37 13.941 -5.782 -1.044 1.00 2.08 N ATOM 497 CA LEU A 37 13.719 -6.841 -0.073 1.00 2.72 C ATOM 498 C LEU A 37 12.792 -7.909 -0.639 1.00 2.85 C ATOM 499 O LEU A 37 11.617 -7.649 -0.907 1.00 2.81 O ATOM 500 CB LEU A 37 13.123 -6.262 1.212 1.00 3.31 C ATOM 501 CG LEU A 37 13.950 -5.158 1.875 1.00 3.43 C ATOM 502 CD1 LEU A 37 13.246 -4.636 3.117 1.00 4.23 C ATOM 503 CD2 LEU A 37 15.340 -5.665 2.225 1.00 3.65 C ATOM 0 H LEU A 37 13.385 -4.942 -0.884 1.00 2.08 H new ATOM 0 HA LEU A 37 14.680 -7.302 0.154 1.00 2.72 H new ATOM 0 HB2 LEU A 37 12.132 -5.867 0.988 1.00 3.31 H new ATOM 0 HB3 LEU A 37 12.988 -7.073 1.928 1.00 3.31 H new ATOM 0 HG LEU A 37 14.053 -4.337 1.166 1.00 3.43 H new ATOM 0 HD11 LEU A 37 13.849 -3.852 3.575 1.00 4.23 H new ATOM 0 HD12 LEU A 37 12.273 -4.230 2.840 1.00 4.23 H new ATOM 0 HD13 LEU A 37 13.110 -5.451 3.828 1.00 4.23 H new ATOM 0 HD21 LEU A 37 15.911 -4.865 2.695 1.00 3.65 H new ATOM 0 HD22 LEU A 37 15.258 -6.506 2.914 1.00 3.65 H new ATOM 0 HD23 LEU A 37 15.849 -5.989 1.317 1.00 3.65 H new ATOM 515 N PRO A 38 13.312 -9.133 -0.820 1.00 3.26 N ATOM 516 CA PRO A 38 12.539 -10.253 -1.353 1.00 3.56 C ATOM 517 C PRO A 38 11.666 -10.897 -0.281 1.00 3.97 C ATOM 518 O PRO A 38 11.709 -12.107 -0.062 1.00 4.36 O ATOM 519 CB PRO A 38 13.623 -11.220 -1.830 1.00 4.10 C ATOM 520 CG PRO A 38 14.773 -10.976 -0.917 1.00 4.28 C ATOM 521 CD PRO A 38 14.706 -9.521 -0.522 1.00 3.69 C ATOM 0 HA PRO A 38 11.846 -9.953 -2.139 1.00 3.56 H new ATOM 0 HB2 PRO A 38 13.284 -12.254 -1.773 1.00 4.10 H new ATOM 0 HB3 PRO A 38 13.894 -11.030 -2.869 1.00 4.10 H new ATOM 0 HG2 PRO A 38 14.714 -11.619 -0.039 1.00 4.28 H new ATOM 0 HG3 PRO A 38 15.717 -11.200 -1.414 1.00 4.28 H new ATOM 0 HD2 PRO A 38 14.942 -9.383 0.533 1.00 3.69 H new ATOM 0 HD3 PRO A 38 15.417 -8.920 -1.089 1.00 3.69 H new ATOM 529 N HIS A 39 10.880 -10.075 0.394 1.00 4.25 N ATOM 530 CA HIS A 39 10.033 -10.540 1.481 1.00 4.85 C ATOM 531 C HIS A 39 8.581 -10.162 1.236 1.00 4.99 C ATOM 532 O HIS A 39 7.961 -9.488 2.055 1.00 5.36 O ATOM 533 CB HIS A 39 10.503 -9.964 2.822 1.00 5.69 C ATOM 534 CG HIS A 39 11.752 -10.596 3.359 1.00 6.13 C ATOM 535 ND1 HIS A 39 11.801 -11.258 4.568 1.00 6.52 N ATOM 536 CD2 HIS A 39 13.009 -10.648 2.854 1.00 6.61 C ATOM 537 CE1 HIS A 39 13.031 -11.686 4.783 1.00 7.15 C ATOM 538 NE2 HIS A 39 13.779 -11.332 3.758 1.00 7.22 N ATOM 0 H HIS A 39 10.811 -9.075 0.207 1.00 4.25 H new ATOM 0 HA HIS A 39 10.109 -11.627 1.520 1.00 4.85 H new ATOM 0 HB2 HIS A 39 10.672 -8.894 2.705 1.00 5.69 H new ATOM 0 HB3 HIS A 39 9.705 -10.083 3.555 1.00 5.69 H new ATOM 0 HD2 HIS A 39 13.341 -10.229 1.916 1.00 6.61 H new ATOM 0 HE1 HIS A 39 13.367 -12.233 5.651 1.00 7.15 H new ATOM 0 HE2 HIS A 39 14.773 -11.535 3.654 1.00 7.22 H new ATOM 547 N ASP A 40 8.045 -10.585 0.100 1.00 5.13 N ATOM 548 CA ASP A 40 6.642 -10.339 -0.207 1.00 5.68 C ATOM 549 C ASP A 40 5.767 -11.370 0.487 1.00 6.06 C ATOM 550 O ASP A 40 4.763 -11.030 1.110 1.00 6.61 O ATOM 551 CB ASP A 40 6.388 -10.372 -1.714 1.00 6.23 C ATOM 552 CG ASP A 40 4.947 -10.055 -2.055 1.00 6.42 C ATOM 553 OD1 ASP A 40 4.612 -8.855 -2.165 1.00 6.54 O ATOM 554 OD2 ASP A 40 4.143 -10.997 -2.221 1.00 6.75 O ATOM 0 H ASP A 40 8.555 -11.097 -0.620 1.00 5.13 H new ATOM 0 HA ASP A 40 6.389 -9.344 0.158 1.00 5.68 H new ATOM 0 HB2 ASP A 40 7.043 -9.654 -2.208 1.00 6.23 H new ATOM 0 HB3 ASP A 40 6.644 -11.358 -2.103 1.00 6.23 H new ATOM 559 N VAL A 41 6.157 -12.632 0.385 1.00 6.04 N ATOM 560 CA VAL A 41 5.431 -13.704 1.052 1.00 6.55 C ATOM 561 C VAL A 41 5.763 -13.708 2.539 1.00 6.60 C ATOM 562 O VAL A 41 4.941 -14.088 3.377 1.00 6.87 O ATOM 563 CB VAL A 41 5.734 -15.087 0.432 1.00 6.94 C ATOM 564 CG1 VAL A 41 5.371 -15.095 -1.046 1.00 7.39 C ATOM 565 CG2 VAL A 41 7.193 -15.479 0.626 1.00 7.00 C ATOM 0 H VAL A 41 6.969 -12.939 -0.151 1.00 6.04 H new ATOM 0 HA VAL A 41 4.366 -13.516 0.916 1.00 6.55 H new ATOM 0 HB VAL A 41 5.122 -15.826 0.949 1.00 6.94 H new ATOM 0 HG11 VAL A 41 5.590 -16.075 -1.469 1.00 7.39 H new ATOM 0 HG12 VAL A 41 4.309 -14.879 -1.161 1.00 7.39 H new ATOM 0 HG13 VAL A 41 5.954 -14.336 -1.568 1.00 7.39 H new ATOM 0 HG21 VAL A 41 7.370 -16.457 0.178 1.00 7.00 H new ATOM 0 HG22 VAL A 41 7.835 -14.739 0.148 1.00 7.00 H new ATOM 0 HG23 VAL A 41 7.420 -15.522 1.691 1.00 7.00 H new ATOM 575 N ALA A 42 6.969 -13.269 2.857 1.00 6.62 N ATOM 576 CA ALA A 42 7.388 -13.099 4.235 1.00 6.88 C ATOM 577 C ALA A 42 7.382 -11.620 4.590 1.00 6.52 C ATOM 578 O ALA A 42 8.411 -11.046 4.952 1.00 6.83 O ATOM 579 CB ALA A 42 8.769 -13.699 4.448 1.00 7.54 C ATOM 0 H ALA A 42 7.681 -13.022 2.170 1.00 6.62 H new ATOM 0 HA ALA A 42 6.690 -13.621 4.889 1.00 6.88 H new ATOM 0 HB1 ALA A 42 9.068 -13.563 5.487 1.00 7.54 H new ATOM 0 HB2 ALA A 42 8.743 -14.763 4.214 1.00 7.54 H new ATOM 0 HB3 ALA A 42 9.486 -13.201 3.796 1.00 7.54 H new ATOM 585 N SER A 43 6.211 -11.008 4.471 1.00 6.17 N ATOM 586 CA SER A 43 6.059 -9.576 4.672 1.00 6.07 C ATOM 587 C SER A 43 6.067 -9.205 6.155 1.00 5.48 C ATOM 588 O SER A 43 5.078 -8.709 6.696 1.00 5.80 O ATOM 589 CB SER A 43 4.767 -9.108 4.001 1.00 6.54 C ATOM 590 OG SER A 43 3.701 -10.008 4.269 1.00 6.99 O ATOM 0 H SER A 43 5.344 -11.490 4.233 1.00 6.17 H new ATOM 0 HA SER A 43 6.911 -9.071 4.217 1.00 6.07 H new ATOM 0 HB2 SER A 43 4.506 -8.112 4.360 1.00 6.54 H new ATOM 0 HB3 SER A 43 4.920 -9.029 2.925 1.00 6.54 H new ATOM 0 HG SER A 43 2.885 -9.688 3.831 1.00 6.99 H new ATOM 596 N GLY A 44 7.193 -9.458 6.807 1.00 4.95 N ATOM 597 CA GLY A 44 7.362 -9.055 8.187 1.00 4.63 C ATOM 598 C GLY A 44 7.976 -7.676 8.287 1.00 4.12 C ATOM 599 O GLY A 44 8.158 -7.141 9.380 1.00 4.28 O ATOM 0 H GLY A 44 7.996 -9.938 6.401 1.00 4.95 H new ATOM 0 HA2 GLY A 44 6.395 -9.062 8.691 1.00 4.63 H new ATOM 0 HA3 GLY A 44 7.996 -9.776 8.703 1.00 4.63 H new ATOM 603 N LEU A 45 8.305 -7.108 7.137 1.00 3.88 N ATOM 604 CA LEU A 45 8.878 -5.776 7.074 1.00 3.52 C ATOM 605 C LEU A 45 7.771 -4.749 6.914 1.00 3.24 C ATOM 606 O LEU A 45 7.181 -4.617 5.842 1.00 3.47 O ATOM 607 CB LEU A 45 9.878 -5.650 5.913 1.00 3.58 C ATOM 608 CG LEU A 45 11.190 -6.440 6.053 1.00 3.92 C ATOM 609 CD1 LEU A 45 11.862 -6.149 7.386 1.00 4.07 C ATOM 610 CD2 LEU A 45 10.954 -7.933 5.881 1.00 4.43 C ATOM 0 H LEU A 45 8.183 -7.555 6.228 1.00 3.88 H new ATOM 0 HA LEU A 45 9.417 -5.595 8.004 1.00 3.52 H new ATOM 0 HB2 LEU A 45 9.381 -5.972 4.998 1.00 3.58 H new ATOM 0 HB3 LEU A 45 10.125 -4.596 5.788 1.00 3.58 H new ATOM 0 HG LEU A 45 11.860 -6.113 5.258 1.00 3.92 H new ATOM 0 HD11 LEU A 45 12.787 -6.720 7.459 1.00 4.07 H new ATOM 0 HD12 LEU A 45 12.086 -5.085 7.456 1.00 4.07 H new ATOM 0 HD13 LEU A 45 11.195 -6.433 8.200 1.00 4.07 H new ATOM 0 HD21 LEU A 45 11.900 -8.465 5.985 1.00 4.43 H new ATOM 0 HD22 LEU A 45 10.256 -8.281 6.642 1.00 4.43 H new ATOM 0 HD23 LEU A 45 10.537 -8.124 4.892 1.00 4.43 H new ATOM 622 N PHE A 46 7.486 -4.031 7.987 1.00 3.04 N ATOM 623 CA PHE A 46 6.424 -3.039 7.982 1.00 2.96 C ATOM 624 C PHE A 46 6.929 -1.711 7.429 1.00 2.53 C ATOM 625 O PHE A 46 6.164 -0.758 7.268 1.00 3.04 O ATOM 626 CB PHE A 46 5.857 -2.862 9.388 1.00 3.44 C ATOM 627 CG PHE A 46 5.240 -4.117 9.940 1.00 3.69 C ATOM 628 CD1 PHE A 46 3.960 -4.492 9.567 1.00 3.82 C ATOM 629 CD2 PHE A 46 5.938 -4.917 10.829 1.00 4.21 C ATOM 630 CE1 PHE A 46 3.388 -5.646 10.068 1.00 4.37 C ATOM 631 CE2 PHE A 46 5.371 -6.071 11.334 1.00 4.80 C ATOM 632 CZ PHE A 46 4.094 -6.435 10.954 1.00 4.83 C ATOM 0 H PHE A 46 7.978 -4.117 8.877 1.00 3.04 H new ATOM 0 HA PHE A 46 5.624 -3.392 7.331 1.00 2.96 H new ATOM 0 HB2 PHE A 46 6.654 -2.533 10.055 1.00 3.44 H new ATOM 0 HB3 PHE A 46 5.106 -2.072 9.373 1.00 3.44 H new ATOM 0 HD1 PHE A 46 3.403 -3.876 8.877 1.00 3.82 H new ATOM 0 HD2 PHE A 46 6.936 -4.636 11.131 1.00 4.21 H new ATOM 0 HE1 PHE A 46 2.390 -5.930 9.767 1.00 4.37 H new ATOM 0 HE2 PHE A 46 5.926 -6.688 12.025 1.00 4.80 H new ATOM 0 HZ PHE A 46 3.648 -7.336 11.349 1.00 4.83 H new ATOM 642 N CYS A 47 8.223 -1.653 7.149 1.00 1.86 N ATOM 643 CA CYS A 47 8.817 -0.501 6.492 1.00 1.61 C ATOM 644 C CYS A 47 8.768 -0.699 4.979 1.00 1.23 C ATOM 645 O CYS A 47 9.753 -1.093 4.353 1.00 1.50 O ATOM 646 CB CYS A 47 10.259 -0.304 6.963 1.00 1.96 C ATOM 647 SG CYS A 47 10.420 -0.094 8.752 1.00 2.93 S ATOM 0 H CYS A 47 8.885 -2.397 7.369 1.00 1.86 H new ATOM 0 HA CYS A 47 8.251 0.394 6.752 1.00 1.61 H new ATOM 0 HB2 CYS A 47 10.853 -1.163 6.652 1.00 1.96 H new ATOM 0 HB3 CYS A 47 10.678 0.570 6.465 1.00 1.96 H new ATOM 0 HG CYS A 47 11.673 0.064 9.059 1.00 2.93 H new ATOM 653 N LYS A 48 7.600 -0.456 4.407 1.00 0.93 N ATOM 654 CA LYS A 48 7.379 -0.690 2.991 1.00 0.80 C ATOM 655 C LYS A 48 7.495 0.601 2.184 1.00 0.65 C ATOM 656 O LYS A 48 7.783 1.669 2.731 1.00 0.71 O ATOM 657 CB LYS A 48 6.001 -1.322 2.783 1.00 1.03 C ATOM 658 CG LYS A 48 5.843 -2.673 3.468 1.00 1.44 C ATOM 659 CD LYS A 48 4.400 -3.155 3.440 1.00 1.97 C ATOM 660 CE LYS A 48 3.892 -3.339 2.018 1.00 2.35 C ATOM 661 NZ LYS A 48 2.459 -3.725 1.991 1.00 2.76 N ATOM 0 H LYS A 48 6.787 -0.095 4.906 1.00 0.93 H new ATOM 0 HA LYS A 48 8.151 -1.372 2.634 1.00 0.80 H new ATOM 0 HB2 LYS A 48 5.237 -0.641 3.159 1.00 1.03 H new ATOM 0 HB3 LYS A 48 5.823 -1.442 1.714 1.00 1.03 H new ATOM 0 HG2 LYS A 48 6.481 -3.407 2.976 1.00 1.44 H new ATOM 0 HG3 LYS A 48 6.181 -2.598 4.501 1.00 1.44 H new ATOM 0 HD2 LYS A 48 4.322 -4.099 3.979 1.00 1.97 H new ATOM 0 HD3 LYS A 48 3.767 -2.437 3.962 1.00 1.97 H new ATOM 0 HE2 LYS A 48 4.030 -2.413 1.460 1.00 2.35 H new ATOM 0 HE3 LYS A 48 4.484 -4.104 1.516 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 2.149 -3.841 1.005 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 2.331 -4.622 2.502 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 1.891 -2.983 2.447 1.00 2.76 H new ATOM 675 N CYS A 49 7.300 0.483 0.877 1.00 0.54 N ATOM 676 CA CYS A 49 7.241 1.633 -0.011 1.00 0.48 C ATOM 677 C CYS A 49 6.195 2.638 0.478 1.00 0.49 C ATOM 678 O CYS A 49 5.048 2.279 0.751 1.00 0.51 O ATOM 679 CB CYS A 49 6.913 1.162 -1.431 1.00 0.45 C ATOM 680 SG CYS A 49 6.684 2.486 -2.644 1.00 0.57 S ATOM 0 H CYS A 49 7.179 -0.413 0.404 1.00 0.54 H new ATOM 0 HA CYS A 49 8.210 2.133 -0.014 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.715 0.509 -1.775 1.00 0.45 H new ATOM 0 HB3 CYS A 49 6.005 0.560 -1.397 1.00 0.45 H new ATOM 0 HG CYS A 49 7.445 3.494 -2.335 1.00 0.57 H new ATOM 685 N GLU A 50 6.604 3.899 0.578 1.00 0.56 N ATOM 686 CA GLU A 50 5.739 4.964 1.074 1.00 0.66 C ATOM 687 C GLU A 50 4.517 5.178 0.186 1.00 0.61 C ATOM 688 O GLU A 50 3.515 5.732 0.629 1.00 0.71 O ATOM 689 CB GLU A 50 6.520 6.269 1.173 1.00 0.83 C ATOM 690 CG GLU A 50 7.582 6.272 2.253 1.00 0.95 C ATOM 691 CD GLU A 50 8.290 7.605 2.342 1.00 1.45 C ATOM 692 OE1 GLU A 50 7.608 8.646 2.441 1.00 1.80 O ATOM 693 OE2 GLU A 50 9.537 7.617 2.312 1.00 1.91 O ATOM 0 H GLU A 50 7.540 4.210 0.319 1.00 0.56 H new ATOM 0 HA GLU A 50 5.389 4.657 2.060 1.00 0.66 H new ATOM 0 HB2 GLU A 50 6.993 6.471 0.212 1.00 0.83 H new ATOM 0 HB3 GLU A 50 5.822 7.085 1.362 1.00 0.83 H new ATOM 0 HG2 GLU A 50 7.123 6.039 3.214 1.00 0.95 H new ATOM 0 HG3 GLU A 50 8.310 5.487 2.049 1.00 0.95 H new ATOM 700 N ARG A 51 4.601 4.745 -1.066 1.00 0.56 N ATOM 701 CA ARG A 51 3.505 4.944 -2.008 1.00 0.61 C ATOM 702 C ARG A 51 2.589 3.726 -2.033 1.00 0.53 C ATOM 703 O ARG A 51 1.911 3.456 -3.022 1.00 0.65 O ATOM 704 CB ARG A 51 4.042 5.241 -3.409 1.00 0.74 C ATOM 705 CG ARG A 51 5.086 6.349 -3.432 1.00 0.90 C ATOM 706 CD ARG A 51 4.543 7.657 -2.872 1.00 1.18 C ATOM 707 NE ARG A 51 3.487 8.220 -3.708 1.00 1.63 N ATOM 708 CZ ARG A 51 2.726 9.255 -3.352 1.00 2.18 C ATOM 709 NH1 ARG A 51 2.841 9.789 -2.140 1.00 2.32 N ATOM 710 NH2 ARG A 51 1.841 9.744 -4.205 1.00 3.10 N ATOM 0 H ARG A 51 5.410 4.257 -1.451 1.00 0.56 H new ATOM 0 HA ARG A 51 2.923 5.804 -1.676 1.00 0.61 H new ATOM 0 HB2 ARG A 51 4.478 4.332 -3.824 1.00 0.74 H new ATOM 0 HB3 ARG A 51 3.211 5.521 -4.057 1.00 0.74 H new ATOM 0 HG2 ARG A 51 5.956 6.040 -2.852 1.00 0.90 H new ATOM 0 HG3 ARG A 51 5.425 6.506 -4.456 1.00 0.90 H new ATOM 0 HD2 ARG A 51 4.156 7.487 -1.867 1.00 1.18 H new ATOM 0 HD3 ARG A 51 5.356 8.377 -2.783 1.00 1.18 H new ATOM 0 HE ARG A 51 3.321 7.795 -4.620 1.00 1.63 H new ATOM 0 HH11 ARG A 51 3.515 9.407 -1.476 1.00 2.32 H new ATOM 0 HH12 ARG A 51 2.256 10.581 -1.874 1.00 2.32 H new ATOM 0 HH21 ARG A 51 1.743 9.329 -5.132 1.00 3.10 H new ATOM 0 HH22 ARG A 51 1.257 10.536 -3.936 1.00 3.10 H new ATOM 724 N ARG A 52 2.602 2.981 -0.942 1.00 0.44 N ATOM 725 CA ARG A 52 1.670 1.883 -0.748 1.00 0.47 C ATOM 726 C ARG A 52 0.743 2.220 0.406 1.00 0.47 C ATOM 727 O ARG A 52 -0.269 1.559 0.640 1.00 0.63 O ATOM 728 CB ARG A 52 2.435 0.584 -0.477 1.00 0.55 C ATOM 729 CG ARG A 52 3.316 0.147 -1.639 1.00 0.65 C ATOM 730 CD ARG A 52 2.530 -0.611 -2.702 1.00 0.85 C ATOM 731 NE ARG A 52 1.334 0.105 -3.143 1.00 0.91 N ATOM 732 CZ ARG A 52 0.166 -0.493 -3.382 1.00 1.41 C ATOM 733 NH1 ARG A 52 0.054 -1.809 -3.255 1.00 1.79 N ATOM 734 NH2 ARG A 52 -0.889 0.220 -3.747 1.00 1.74 N ATOM 0 H ARG A 52 3.254 3.118 -0.170 1.00 0.44 H new ATOM 0 HA ARG A 52 1.075 1.738 -1.650 1.00 0.47 H new ATOM 0 HB2 ARG A 52 3.055 0.715 0.410 1.00 0.55 H new ATOM 0 HB3 ARG A 52 1.722 -0.209 -0.253 1.00 0.55 H new ATOM 0 HG2 ARG A 52 3.782 1.023 -2.090 1.00 0.65 H new ATOM 0 HG3 ARG A 52 4.121 -0.485 -1.265 1.00 0.65 H new ATOM 0 HD2 ARG A 52 3.175 -0.795 -3.561 1.00 0.85 H new ATOM 0 HD3 ARG A 52 2.240 -1.585 -2.307 1.00 0.85 H new ATOM 0 HE ARG A 52 1.396 1.115 -3.275 1.00 0.91 H new ATOM 0 HH11 ARG A 52 0.862 -2.365 -2.974 1.00 1.79 H new ATOM 0 HH12 ARG A 52 -0.840 -2.265 -3.438 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -0.811 1.232 -3.847 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -1.780 -0.243 -3.928 1.00 1.74 H new ATOM 748 N ARG A 53 1.110 3.273 1.114 1.00 0.47 N ATOM 749 CA ARG A 53 0.325 3.781 2.222 1.00 0.53 C ATOM 750 C ARG A 53 -0.711 4.774 1.710 1.00 0.44 C ATOM 751 O ARG A 53 -0.355 5.832 1.189 1.00 0.45 O ATOM 752 CB ARG A 53 1.247 4.454 3.240 1.00 0.68 C ATOM 753 CG ARG A 53 2.258 3.506 3.868 1.00 1.16 C ATOM 754 CD ARG A 53 3.324 4.254 4.651 1.00 1.17 C ATOM 755 NE ARG A 53 2.753 5.134 5.669 1.00 1.68 N ATOM 756 CZ ARG A 53 3.468 5.758 6.603 1.00 2.02 C ATOM 757 NH1 ARG A 53 4.776 5.557 6.690 1.00 1.82 N ATOM 758 NH2 ARG A 53 2.870 6.577 7.458 1.00 2.90 N ATOM 0 H ARG A 53 1.964 3.801 0.935 1.00 0.47 H new ATOM 0 HA ARG A 53 -0.193 2.954 2.707 1.00 0.53 H new ATOM 0 HB2 ARG A 53 1.781 5.269 2.751 1.00 0.68 H new ATOM 0 HB3 ARG A 53 0.640 4.899 4.029 1.00 0.68 H new ATOM 0 HG2 ARG A 53 1.742 2.811 4.530 1.00 1.16 H new ATOM 0 HG3 ARG A 53 2.731 2.911 3.087 1.00 1.16 H new ATOM 0 HD2 ARG A 53 3.991 3.536 5.128 1.00 1.17 H new ATOM 0 HD3 ARG A 53 3.930 4.844 3.963 1.00 1.17 H new ATOM 0 HE ARG A 53 1.743 5.279 5.664 1.00 1.68 H new ATOM 0 HH11 ARG A 53 5.239 4.922 6.040 1.00 1.82 H new ATOM 0 HH12 ARG A 53 5.319 6.037 7.407 1.00 1.82 H new ATOM 0 HH21 ARG A 53 1.863 6.728 7.400 1.00 2.90 H new ATOM 0 HH22 ARG A 53 3.417 7.055 8.174 1.00 2.90 H new ATOM 772 N CYS A 54 -1.983 4.413 1.832 1.00 0.46 N ATOM 773 CA CYS A 54 -3.082 5.268 1.397 1.00 0.46 C ATOM 774 C CYS A 54 -2.942 6.683 1.960 1.00 0.52 C ATOM 775 O CYS A 54 -2.758 6.867 3.160 1.00 0.69 O ATOM 776 CB CYS A 54 -4.419 4.658 1.824 1.00 0.59 C ATOM 777 SG CYS A 54 -5.863 5.663 1.404 1.00 0.64 S ATOM 0 H CYS A 54 -2.281 3.524 2.233 1.00 0.46 H new ATOM 0 HA CYS A 54 -3.049 5.336 0.310 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -4.524 3.679 1.357 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -4.404 4.497 2.902 1.00 0.59 H new ATOM 0 HG CYS A 54 -6.870 5.306 2.144 1.00 0.64 H new ATOM 782 N LEU A 55 -3.028 7.676 1.080 1.00 0.51 N ATOM 783 CA LEU A 55 -2.930 9.077 1.478 1.00 0.64 C ATOM 784 C LEU A 55 -4.242 9.560 2.096 1.00 0.78 C ATOM 785 O LEU A 55 -4.333 10.686 2.579 1.00 0.97 O ATOM 786 CB LEU A 55 -2.576 9.965 0.272 1.00 0.72 C ATOM 787 CG LEU A 55 -1.134 9.873 -0.255 1.00 0.82 C ATOM 788 CD1 LEU A 55 -0.132 10.200 0.842 1.00 1.28 C ATOM 789 CD2 LEU A 55 -0.845 8.506 -0.851 1.00 1.07 C ATOM 0 H LEU A 55 -3.166 7.535 0.079 1.00 0.51 H new ATOM 0 HA LEU A 55 -2.137 9.153 2.222 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -3.253 9.715 -0.545 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -2.773 11.002 0.544 1.00 0.72 H new ATOM 0 HG LEU A 55 -1.029 10.612 -1.049 1.00 0.82 H new ATOM 0 HD11 LEU A 55 0.880 10.128 0.444 1.00 1.28 H new ATOM 0 HD12 LEU A 55 -0.308 11.213 1.205 1.00 1.28 H new ATOM 0 HD13 LEU A 55 -0.249 9.494 1.664 1.00 1.28 H new ATOM 0 HD21 LEU A 55 0.183 8.477 -1.213 1.00 1.07 H new ATOM 0 HD22 LEU A 55 -0.983 7.740 -0.088 1.00 1.07 H new ATOM 0 HD23 LEU A 55 -1.527 8.319 -1.680 1.00 1.07 H new ATOM 801 N ARG A 56 -5.253 8.700 2.080 1.00 0.86 N ATOM 802 CA ARG A 56 -6.575 9.052 2.568 1.00 1.10 C ATOM 803 C ARG A 56 -7.158 7.897 3.376 1.00 1.27 C ATOM 804 O ARG A 56 -8.185 7.324 3.005 1.00 1.87 O ATOM 805 CB ARG A 56 -7.502 9.364 1.394 1.00 1.24 C ATOM 806 CG ARG A 56 -7.036 10.503 0.504 1.00 1.28 C ATOM 807 CD ARG A 56 -8.039 10.759 -0.606 1.00 1.54 C ATOM 808 NE ARG A 56 -7.504 11.618 -1.659 1.00 1.89 N ATOM 809 CZ ARG A 56 -8.110 11.807 -2.831 1.00 2.58 C ATOM 810 NH1 ARG A 56 -9.289 11.242 -3.066 1.00 2.98 N ATOM 811 NH2 ARG A 56 -7.545 12.565 -3.759 1.00 3.38 N ATOM 0 H ARG A 56 -5.178 7.745 1.730 1.00 0.86 H new ATOM 0 HA ARG A 56 -6.488 9.933 3.204 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -7.610 8.466 0.785 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -8.491 9.606 1.784 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -6.906 11.407 1.099 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -6.064 10.261 0.074 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -8.346 9.807 -1.040 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -8.932 11.220 -0.184 1.00 1.54 H new ATOM 0 HE ARG A 56 -6.620 12.098 -1.489 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -9.729 10.664 -2.350 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -9.754 11.386 -3.962 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -6.643 13.006 -3.578 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -8.012 12.707 -4.655 1.00 3.38 H new ATOM 825 N ILE A 57 -6.484 7.546 4.459 1.00 1.08 N ATOM 826 CA ILE A 57 -6.890 6.416 5.287 1.00 1.25 C ATOM 827 C ILE A 57 -8.218 6.708 5.980 1.00 1.56 C ATOM 828 O ILE A 57 -8.303 7.601 6.825 1.00 1.90 O ATOM 829 CB ILE A 57 -5.815 6.080 6.344 1.00 1.42 C ATOM 830 CG1 ILE A 57 -4.477 5.785 5.660 1.00 1.57 C ATOM 831 CG2 ILE A 57 -6.251 4.893 7.194 1.00 1.61 C ATOM 832 CD1 ILE A 57 -3.339 5.544 6.627 1.00 2.03 C ATOM 0 H ILE A 57 -5.648 8.029 4.789 1.00 1.08 H new ATOM 0 HA ILE A 57 -7.010 5.554 4.630 1.00 1.25 H new ATOM 0 HB ILE A 57 -5.691 6.942 6.999 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -4.591 4.909 5.021 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -4.219 6.621 5.010 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -5.480 4.672 7.933 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -7.184 5.134 7.704 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -6.401 4.023 6.555 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -2.424 5.342 6.069 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -3.197 6.428 7.249 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -3.575 4.689 7.260 1.00 2.03 H new ATOM 844 N VAL A 58 -9.246 5.946 5.608 1.00 1.83 N ATOM 845 CA VAL A 58 -10.600 6.143 6.110 1.00 2.29 C ATOM 846 C VAL A 58 -11.083 7.557 5.784 1.00 2.61 C ATOM 847 O VAL A 58 -11.329 8.377 6.671 1.00 3.10 O ATOM 848 CB VAL A 58 -10.704 5.878 7.630 1.00 2.90 C ATOM 849 CG1 VAL A 58 -12.159 5.862 8.067 1.00 3.34 C ATOM 850 CG2 VAL A 58 -10.030 4.565 8.000 1.00 3.59 C ATOM 0 H VAL A 58 -9.160 5.173 4.948 1.00 1.83 H new ATOM 0 HA VAL A 58 -11.241 5.417 5.610 1.00 2.29 H new ATOM 0 HB VAL A 58 -10.189 6.686 8.150 1.00 2.90 H new ATOM 0 HG11 VAL A 58 -12.215 5.674 9.139 1.00 3.34 H new ATOM 0 HG12 VAL A 58 -12.617 6.825 7.843 1.00 3.34 H new ATOM 0 HG13 VAL A 58 -12.691 5.075 7.533 1.00 3.34 H new ATOM 0 HG21 VAL A 58 -10.117 4.402 9.074 1.00 3.59 H new ATOM 0 HG22 VAL A 58 -10.513 3.745 7.468 1.00 3.59 H new ATOM 0 HG23 VAL A 58 -8.977 4.606 7.723 1.00 3.59 H new ATOM 860 N GLU A 59 -11.197 7.835 4.496 1.00 2.90 N ATOM 861 CA GLU A 59 -11.638 9.136 4.024 1.00 3.62 C ATOM 862 C GLU A 59 -13.102 9.085 3.611 1.00 3.99 C ATOM 863 O GLU A 59 -13.446 8.514 2.573 1.00 4.50 O ATOM 864 CB GLU A 59 -10.769 9.585 2.847 1.00 4.22 C ATOM 865 CG GLU A 59 -11.154 10.938 2.269 1.00 5.05 C ATOM 866 CD GLU A 59 -10.979 12.067 3.260 1.00 5.92 C ATOM 867 OE1 GLU A 59 -9.855 12.599 3.367 1.00 6.32 O ATOM 868 OE2 GLU A 59 -11.967 12.432 3.933 1.00 6.43 O ATOM 0 H GLU A 59 -10.988 7.169 3.752 1.00 2.90 H new ATOM 0 HA GLU A 59 -11.535 9.857 4.835 1.00 3.62 H new ATOM 0 HB2 GLU A 59 -9.729 9.624 3.171 1.00 4.22 H new ATOM 0 HB3 GLU A 59 -10.829 8.835 2.058 1.00 4.22 H new ATOM 0 HG2 GLU A 59 -10.547 11.138 1.386 1.00 5.05 H new ATOM 0 HG3 GLU A 59 -12.193 10.906 1.941 1.00 5.05 H new ATOM 875 N ARG A 60 -13.961 9.670 4.430 1.00 4.20 N ATOM 876 CA ARG A 60 -15.382 9.715 4.132 1.00 4.93 C ATOM 877 C ARG A 60 -15.636 10.671 2.972 1.00 5.45 C ATOM 878 O ARG A 60 -15.617 11.889 3.138 1.00 5.73 O ATOM 879 CB ARG A 60 -16.176 10.149 5.366 1.00 5.41 C ATOM 880 CG ARG A 60 -17.683 10.026 5.196 1.00 5.87 C ATOM 881 CD ARG A 60 -18.096 8.581 4.968 1.00 6.36 C ATOM 882 NE ARG A 60 -19.545 8.426 4.872 1.00 6.75 N ATOM 883 CZ ARG A 60 -20.148 7.265 4.624 1.00 7.45 C ATOM 884 NH1 ARG A 60 -19.428 6.163 4.457 1.00 7.84 N ATOM 885 NH2 ARG A 60 -21.470 7.206 4.543 1.00 8.03 N ATOM 0 H ARG A 60 -13.698 10.120 5.307 1.00 4.20 H new ATOM 0 HA ARG A 60 -15.714 8.717 3.848 1.00 4.93 H new ATOM 0 HB2 ARG A 60 -15.865 9.545 6.219 1.00 5.41 H new ATOM 0 HB3 ARG A 60 -15.929 11.184 5.601 1.00 5.41 H new ATOM 0 HG2 ARG A 60 -18.184 10.414 6.083 1.00 5.87 H new ATOM 0 HG3 ARG A 60 -18.007 10.637 4.353 1.00 5.87 H new ATOM 0 HD2 ARG A 60 -17.632 8.213 4.053 1.00 6.36 H new ATOM 0 HD3 ARG A 60 -17.721 7.965 5.785 1.00 6.36 H new ATOM 0 HE ARG A 60 -20.128 9.253 5.002 1.00 6.75 H new ATOM 0 HH11 ARG A 60 -18.411 6.204 4.519 1.00 7.84 H new ATOM 0 HH12 ARG A 60 -19.892 5.275 4.267 1.00 7.84 H new ATOM 0 HH21 ARG A 60 -22.027 8.051 4.671 1.00 8.03 H new ATOM 0 HH22 ARG A 60 -21.930 6.316 4.353 1.00 8.03 H new ATOM 899 N SER A 61 -15.851 10.111 1.797 1.00 5.94 N ATOM 900 CA SER A 61 -16.036 10.906 0.598 1.00 6.75 C ATOM 901 C SER A 61 -17.514 10.983 0.228 1.00 7.47 C ATOM 902 O SER A 61 -18.034 10.017 -0.360 1.00 7.86 O ATOM 903 CB SER A 61 -15.218 10.308 -0.545 1.00 7.03 C ATOM 904 OG SER A 61 -13.851 10.189 -0.173 1.00 7.20 O ATOM 905 OXT SER A 61 -18.156 12.007 0.549 1.00 7.87 O ATOM 0 H SER A 61 -15.902 9.103 1.647 1.00 5.94 H new ATOM 0 HA SER A 61 -15.687 11.921 0.786 1.00 6.75 H new ATOM 0 HB2 SER A 61 -15.615 9.328 -0.810 1.00 7.03 H new ATOM 0 HB3 SER A 61 -15.306 10.937 -1.431 1.00 7.03 H new ATOM 0 HG SER A 61 -13.342 9.803 -0.916 1.00 7.20 H new TER 911 SER A 61