USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=16 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 -39:sc= 1 USER MOD Set 1.2: A 30 CYS SG : rot 46:sc= 0.23 USER MOD Set 1.3: A 33 CYS SG : rot -110:sc= 1.78 USER MOD Set 1.4: A 49 CYS SG : rot 31:sc= 0.971 USER MOD Set 2.1: A 15 CYS SG : rot -43:sc= 2.51 USER MOD Set 2.2: A 18 CYS SG : rot -53:sc= -0.156 USER MOD Set 2.3: A 21 CYS SG : rot -50:sc= 0.798 USER MOD Set 2.4: A 54 CYS SG : rot 32:sc= -0.405 USER MOD Single : A 1 GLY N :NH3+ -112:sc= 0.0904 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.221 X(o=-0.22,f=-0.36) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 89:sc= 1.26 USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) 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 USER MOD Single : A 47 CYS SG : rot 58:sc= -0.144 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 SER OG : rot 150:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -23.650 -9.587 -21.912 1.00 17.98 N ATOM 2 CA GLY A 1 -23.862 -8.401 -21.048 1.00 17.73 C ATOM 3 C GLY A 1 -22.712 -7.424 -21.147 1.00 17.26 C ATOM 4 O GLY A 1 -21.672 -7.755 -21.718 1.00 17.17 O ATOM 0 H1 GLY A 1 -24.341 -9.579 -22.689 1.00 17.98 H new ATOM 0 H2 GLY A 1 -22.687 -9.563 -22.305 1.00 17.98 H new ATOM 0 H3 GLY A 1 -23.772 -10.453 -21.349 1.00 17.98 H new ATOM 0 HA2 GLY A 1 -24.788 -7.903 -21.335 1.00 17.73 H new ATOM 0 HA3 GLY A 1 -23.979 -8.721 -20.013 1.00 17.73 H new ATOM 10 N PRO A 2 -22.868 -6.205 -20.612 1.00 17.10 N ATOM 11 CA PRO A 2 -21.821 -5.187 -20.661 1.00 16.81 C ATOM 12 C PRO A 2 -20.684 -5.480 -19.685 1.00 16.40 C ATOM 13 O PRO A 2 -20.916 -5.845 -18.532 1.00 16.23 O ATOM 14 CB PRO A 2 -22.556 -3.905 -20.270 1.00 16.96 C ATOM 15 CG PRO A 2 -23.688 -4.359 -19.415 1.00 17.19 C ATOM 16 CD PRO A 2 -24.078 -5.724 -19.918 1.00 17.34 C ATOM 0 HA PRO A 2 -21.344 -5.134 -21.640 1.00 16.81 H new ATOM 0 HB2 PRO A 2 -21.900 -3.223 -19.728 1.00 16.96 H new ATOM 0 HB3 PRO A 2 -22.915 -3.371 -21.150 1.00 16.96 H new ATOM 0 HG2 PRO A 2 -23.391 -4.401 -18.367 1.00 17.19 H new ATOM 0 HG3 PRO A 2 -24.527 -3.666 -19.481 1.00 17.19 H new ATOM 0 HD2 PRO A 2 -24.359 -6.386 -19.099 1.00 17.34 H new ATOM 0 HD3 PRO A 2 -24.932 -5.672 -20.593 1.00 17.34 H new ATOM 24 N LEU A 3 -19.458 -5.330 -20.159 1.00 16.40 N ATOM 25 CA LEU A 3 -18.284 -5.581 -19.334 1.00 16.19 C ATOM 26 C LEU A 3 -17.843 -4.293 -18.656 1.00 15.68 C ATOM 27 O LEU A 3 -17.705 -3.257 -19.309 1.00 15.79 O ATOM 28 CB LEU A 3 -17.126 -6.152 -20.170 1.00 16.65 C ATOM 29 CG LEU A 3 -17.339 -7.553 -20.769 1.00 17.01 C ATOM 30 CD1 LEU A 3 -17.862 -8.522 -19.719 1.00 17.40 C ATOM 31 CD2 LEU A 3 -18.271 -7.502 -21.970 1.00 17.47 C ATOM 0 H LEU A 3 -19.248 -5.035 -21.113 1.00 16.40 H new ATOM 0 HA LEU A 3 -18.554 -6.319 -18.578 1.00 16.19 H new ATOM 0 HB2 LEU A 3 -16.920 -5.459 -20.986 1.00 16.65 H new ATOM 0 HB3 LEU A 3 -16.234 -6.180 -19.544 1.00 16.65 H new ATOM 0 HG LEU A 3 -16.371 -7.917 -21.112 1.00 17.01 H new ATOM 0 HD11 LEU A 3 -18.004 -9.505 -20.169 1.00 17.40 H new ATOM 0 HD12 LEU A 3 -17.143 -8.597 -18.903 1.00 17.40 H new ATOM 0 HD13 LEU A 3 -18.814 -8.160 -19.332 1.00 17.40 H new ATOM 0 HD21 LEU A 3 -18.402 -8.507 -22.372 1.00 17.47 H new ATOM 0 HD22 LEU A 3 -19.238 -7.105 -21.663 1.00 17.47 H new ATOM 0 HD23 LEU A 3 -17.841 -6.858 -22.737 1.00 17.47 H new ATOM 43 N GLY A 4 -17.634 -4.357 -17.352 1.00 15.28 N ATOM 44 CA GLY A 4 -17.232 -3.181 -16.609 1.00 14.93 C ATOM 45 C GLY A 4 -15.782 -2.820 -16.849 1.00 14.11 C ATOM 46 O GLY A 4 -14.899 -3.673 -16.746 1.00 13.97 O ATOM 0 H GLY A 4 -17.735 -5.204 -16.792 1.00 15.28 H new ATOM 0 HA2 GLY A 4 -17.865 -2.340 -16.892 1.00 14.93 H new ATOM 0 HA3 GLY A 4 -17.390 -3.354 -15.545 1.00 14.93 H new ATOM 50 N SER A 5 -15.533 -1.558 -17.173 1.00 13.75 N ATOM 51 CA SER A 5 -14.178 -1.083 -17.407 1.00 13.10 C ATOM 52 C SER A 5 -13.742 -0.130 -16.297 1.00 12.39 C ATOM 53 O SER A 5 -12.899 0.747 -16.501 1.00 12.20 O ATOM 54 CB SER A 5 -14.090 -0.401 -18.776 1.00 13.37 C ATOM 55 OG SER A 5 -15.118 0.565 -18.934 1.00 13.77 O ATOM 0 H SER A 5 -16.254 -0.844 -17.280 1.00 13.75 H new ATOM 0 HA SER A 5 -13.501 -1.937 -17.401 1.00 13.10 H new ATOM 0 HB2 SER A 5 -13.117 0.078 -18.885 1.00 13.37 H new ATOM 0 HB3 SER A 5 -14.167 -1.150 -19.564 1.00 13.37 H new ATOM 0 HG SER A 5 -15.038 0.987 -19.815 1.00 13.77 H new ATOM 61 N GLU A 6 -14.326 -0.310 -15.119 1.00 12.18 N ATOM 62 CA GLU A 6 -13.983 0.499 -13.960 1.00 11.72 C ATOM 63 C GLU A 6 -12.572 0.174 -13.504 1.00 10.78 C ATOM 64 O GLU A 6 -11.737 1.067 -13.348 1.00 10.60 O ATOM 65 CB GLU A 6 -14.954 0.227 -12.810 1.00 12.11 C ATOM 66 CG GLU A 6 -16.411 0.464 -13.160 1.00 12.47 C ATOM 67 CD GLU A 6 -17.339 0.029 -12.047 1.00 12.75 C ATOM 68 OE1 GLU A 6 -17.408 0.730 -11.017 1.00 12.91 O ATOM 69 OE2 GLU A 6 -18.008 -1.014 -12.200 1.00 12.98 O ATOM 0 H GLU A 6 -15.043 -1.014 -14.942 1.00 12.18 H new ATOM 0 HA GLU A 6 -14.048 1.550 -14.243 1.00 11.72 H new ATOM 0 HB2 GLU A 6 -14.833 -0.806 -12.484 1.00 12.11 H new ATOM 0 HB3 GLU A 6 -14.687 0.862 -11.965 1.00 12.11 H new ATOM 0 HG2 GLU A 6 -16.566 1.523 -13.369 1.00 12.47 H new ATOM 0 HG3 GLU A 6 -16.658 -0.080 -14.072 1.00 12.47 H new ATOM 76 N GLN A 7 -12.325 -1.121 -13.318 1.00 10.39 N ATOM 77 CA GLN A 7 -11.048 -1.625 -12.824 1.00 9.65 C ATOM 78 C GLN A 7 -10.592 -0.828 -11.604 1.00 9.04 C ATOM 79 O GLN A 7 -9.609 -0.080 -11.644 1.00 9.07 O ATOM 80 CB GLN A 7 -9.982 -1.615 -13.927 1.00 9.91 C ATOM 81 CG GLN A 7 -8.660 -2.234 -13.494 1.00 10.36 C ATOM 82 CD GLN A 7 -8.822 -3.647 -12.964 1.00 10.71 C ATOM 83 OE1 GLN A 7 -9.069 -3.852 -11.774 1.00 10.95 O ATOM 84 NE2 GLN A 7 -8.674 -4.629 -13.836 1.00 10.97 N ATOM 0 H GLN A 7 -13.010 -1.853 -13.507 1.00 10.39 H new ATOM 0 HA GLN A 7 -11.188 -2.661 -12.517 1.00 9.65 H new ATOM 0 HB2 GLN A 7 -10.361 -2.156 -14.794 1.00 9.91 H new ATOM 0 HB3 GLN A 7 -9.807 -0.587 -14.244 1.00 9.91 H new ATOM 0 HG2 GLN A 7 -7.973 -2.244 -14.341 1.00 10.36 H new ATOM 0 HG3 GLN A 7 -8.207 -1.611 -12.723 1.00 10.36 H new ATOM 0 HE21 GLN A 7 -8.470 -4.417 -14.813 1.00 10.97 H new ATOM 0 HE22 GLN A 7 -8.764 -5.599 -13.532 1.00 10.97 H new ATOM 93 N ARG A 8 -11.333 -0.982 -10.524 1.00 8.75 N ATOM 94 CA ARG A 8 -11.009 -0.331 -9.274 1.00 8.41 C ATOM 95 C ARG A 8 -11.171 -1.331 -8.140 1.00 7.82 C ATOM 96 O ARG A 8 -12.163 -1.312 -7.412 1.00 7.93 O ATOM 97 CB ARG A 8 -11.911 0.889 -9.052 1.00 8.81 C ATOM 98 CG ARG A 8 -11.431 1.806 -7.937 1.00 9.15 C ATOM 99 CD ARG A 8 -10.080 2.424 -8.269 1.00 9.67 C ATOM 100 NE ARG A 8 -10.132 3.235 -9.488 1.00 10.26 N ATOM 101 CZ ARG A 8 -9.152 3.299 -10.392 1.00 10.93 C ATOM 102 NH1 ARG A 8 -8.044 2.585 -10.228 1.00 11.11 N ATOM 103 NH2 ARG A 8 -9.279 4.077 -11.463 1.00 11.60 N ATOM 0 H ARG A 8 -12.173 -1.560 -10.490 1.00 8.75 H new ATOM 0 HA ARG A 8 -9.977 0.020 -9.303 1.00 8.41 H new ATOM 0 HB2 ARG A 8 -11.972 1.459 -9.979 1.00 8.81 H new ATOM 0 HB3 ARG A 8 -12.920 0.547 -8.821 1.00 8.81 H new ATOM 0 HG2 ARG A 8 -12.164 2.596 -7.773 1.00 9.15 H new ATOM 0 HG3 ARG A 8 -11.356 1.242 -7.007 1.00 9.15 H new ATOM 0 HD2 ARG A 8 -9.750 3.044 -7.435 1.00 9.67 H new ATOM 0 HD3 ARG A 8 -9.340 1.633 -8.391 1.00 9.67 H new ATOM 0 HE ARG A 8 -10.973 3.787 -9.657 1.00 10.26 H new ATOM 0 HH11 ARG A 8 -7.940 1.985 -9.409 1.00 11.11 H new ATOM 0 HH12 ARG A 8 -7.297 2.636 -10.921 1.00 11.11 H new ATOM 0 HH21 ARG A 8 -10.127 4.627 -11.596 1.00 11.60 H new ATOM 0 HH22 ARG A 8 -8.528 4.123 -12.152 1.00 11.60 H new ATOM 117 N MET A 9 -10.194 -2.219 -8.011 1.00 7.48 N ATOM 118 CA MET A 9 -10.254 -3.275 -7.011 1.00 7.21 C ATOM 119 C MET A 9 -9.940 -2.706 -5.636 1.00 6.19 C ATOM 120 O MET A 9 -10.359 -3.248 -4.610 1.00 6.29 O ATOM 121 CB MET A 9 -9.271 -4.394 -7.358 1.00 8.00 C ATOM 122 CG MET A 9 -9.529 -5.687 -6.598 1.00 8.69 C ATOM 123 SD MET A 9 -11.167 -6.361 -6.938 1.00 9.57 S ATOM 124 CE MET A 9 -11.131 -7.862 -5.963 1.00 10.21 C ATOM 0 H MET A 9 -9.352 -2.229 -8.586 1.00 7.48 H new ATOM 0 HA MET A 9 -11.261 -3.691 -7.000 1.00 7.21 H new ATOM 0 HB2 MET A 9 -9.324 -4.594 -8.428 1.00 8.00 H new ATOM 0 HB3 MET A 9 -8.257 -4.054 -7.147 1.00 8.00 H new ATOM 0 HG2 MET A 9 -8.772 -6.423 -6.869 1.00 8.69 H new ATOM 0 HG3 MET A 9 -9.428 -5.504 -5.528 1.00 8.69 H new ATOM 0 HE1 MET A 9 -12.079 -8.389 -6.072 1.00 10.21 H new ATOM 0 HE2 MET A 9 -10.318 -8.501 -6.309 1.00 10.21 H new ATOM 0 HE3 MET A 9 -10.974 -7.611 -4.914 1.00 10.21 H new ATOM 134 N PHE A 10 -9.205 -1.603 -5.624 1.00 5.50 N ATOM 135 CA PHE A 10 -8.907 -0.897 -4.392 1.00 4.63 C ATOM 136 C PHE A 10 -10.093 -0.028 -4.006 1.00 4.67 C ATOM 137 O PHE A 10 -10.362 0.994 -4.638 1.00 4.98 O ATOM 138 CB PHE A 10 -7.645 -0.046 -4.548 1.00 4.51 C ATOM 139 CG PHE A 10 -6.417 -0.859 -4.842 1.00 4.90 C ATOM 140 CD1 PHE A 10 -5.704 -1.459 -3.815 1.00 5.06 C ATOM 141 CD2 PHE A 10 -5.971 -1.016 -6.145 1.00 5.56 C ATOM 142 CE1 PHE A 10 -4.569 -2.201 -4.084 1.00 5.85 C ATOM 143 CE2 PHE A 10 -4.839 -1.757 -6.419 1.00 6.28 C ATOM 144 CZ PHE A 10 -4.151 -2.373 -5.381 1.00 6.41 C ATOM 0 H PHE A 10 -8.803 -1.178 -6.460 1.00 5.50 H new ATOM 0 HA PHE A 10 -8.725 -1.624 -3.601 1.00 4.63 H new ATOM 0 HB2 PHE A 10 -7.797 0.674 -5.352 1.00 4.51 H new ATOM 0 HB3 PHE A 10 -7.484 0.526 -3.634 1.00 4.51 H new ATOM 0 HD1 PHE A 10 -6.039 -1.345 -2.795 1.00 5.06 H new ATOM 0 HD2 PHE A 10 -6.515 -0.553 -6.955 1.00 5.56 H new ATOM 0 HE1 PHE A 10 -4.011 -2.646 -3.274 1.00 5.85 H new ATOM 0 HE2 PHE A 10 -4.490 -1.857 -7.436 1.00 6.28 H new ATOM 0 HZ PHE A 10 -3.288 -2.987 -5.594 1.00 6.41 H new ATOM 154 N LYS A 11 -10.806 -0.458 -2.979 1.00 4.87 N ATOM 155 CA LYS A 11 -12.020 0.216 -2.546 1.00 5.41 C ATOM 156 C LYS A 11 -12.249 -0.056 -1.064 1.00 5.00 C ATOM 157 O LYS A 11 -12.702 0.813 -0.316 1.00 5.52 O ATOM 158 CB LYS A 11 -13.212 -0.288 -3.368 1.00 6.37 C ATOM 159 CG LYS A 11 -14.452 0.590 -3.282 1.00 7.03 C ATOM 160 CD LYS A 11 -14.237 1.925 -3.981 1.00 8.06 C ATOM 161 CE LYS A 11 -15.533 2.713 -4.076 1.00 8.85 C ATOM 162 NZ LYS A 11 -15.367 3.972 -4.848 1.00 9.52 N ATOM 0 H LYS A 11 -10.563 -1.279 -2.424 1.00 4.87 H new ATOM 0 HA LYS A 11 -11.917 1.290 -2.699 1.00 5.41 H new ATOM 0 HB2 LYS A 11 -12.910 -0.367 -4.412 1.00 6.37 H new ATOM 0 HB3 LYS A 11 -13.469 -1.293 -3.033 1.00 6.37 H new ATOM 0 HG2 LYS A 11 -15.298 0.073 -3.735 1.00 7.03 H new ATOM 0 HG3 LYS A 11 -14.706 0.762 -2.236 1.00 7.03 H new ATOM 0 HD2 LYS A 11 -13.494 2.507 -3.437 1.00 8.06 H new ATOM 0 HD3 LYS A 11 -13.838 1.754 -4.981 1.00 8.06 H new ATOM 0 HE2 LYS A 11 -16.298 2.097 -4.549 1.00 8.85 H new ATOM 0 HE3 LYS A 11 -15.888 2.948 -3.073 1.00 8.85 H new ATOM 0 HZ1 LYS A 11 -16.275 4.477 -4.888 1.00 9.52 H new ATOM 0 HZ2 LYS A 11 -14.656 4.573 -4.384 1.00 9.52 H new ATOM 0 HZ3 LYS A 11 -15.053 3.748 -5.814 1.00 9.52 H new ATOM 176 N ARG A 12 -11.934 -1.279 -0.655 1.00 4.45 N ATOM 177 CA ARG A 12 -12.019 -1.674 0.742 1.00 4.48 C ATOM 178 C ARG A 12 -10.698 -1.373 1.444 1.00 3.77 C ATOM 179 O ARG A 12 -10.653 -0.634 2.429 1.00 4.21 O ATOM 180 CB ARG A 12 -12.343 -3.167 0.846 1.00 5.12 C ATOM 181 CG ARG A 12 -12.511 -3.664 2.274 1.00 5.85 C ATOM 182 CD ARG A 12 -13.729 -3.049 2.939 1.00 6.62 C ATOM 183 NE ARG A 12 -13.861 -3.462 4.333 1.00 7.28 N ATOM 184 CZ ARG A 12 -15.003 -3.412 5.021 1.00 8.13 C ATOM 185 NH1 ARG A 12 -16.129 -3.029 4.430 1.00 8.44 N ATOM 186 NH2 ARG A 12 -15.020 -3.757 6.299 1.00 8.89 N ATOM 0 H ARG A 12 -11.615 -2.019 -1.280 1.00 4.45 H new ATOM 0 HA ARG A 12 -12.815 -1.108 1.226 1.00 4.48 H new ATOM 0 HB2 ARG A 12 -13.259 -3.369 0.291 1.00 5.12 H new ATOM 0 HB3 ARG A 12 -11.547 -3.736 0.365 1.00 5.12 H new ATOM 0 HG2 ARG A 12 -12.605 -4.750 2.273 1.00 5.85 H new ATOM 0 HG3 ARG A 12 -11.619 -3.422 2.852 1.00 5.85 H new ATOM 0 HD2 ARG A 12 -13.659 -1.962 2.888 1.00 6.62 H new ATOM 0 HD3 ARG A 12 -14.625 -3.337 2.390 1.00 6.62 H new ATOM 0 HE ARG A 12 -13.029 -3.810 4.810 1.00 7.28 H new ATOM 0 HH11 ARG A 12 -16.125 -2.770 3.443 1.00 8.44 H new ATOM 0 HH12 ARG A 12 -16.998 -2.993 4.963 1.00 8.44 H new ATOM 0 HH21 ARG A 12 -14.161 -4.061 6.757 1.00 8.89 H new ATOM 0 HH22 ARG A 12 -15.893 -3.719 6.826 1.00 8.89 H new ATOM 200 N VAL A 13 -9.622 -1.952 0.925 1.00 3.08 N ATOM 201 CA VAL A 13 -8.291 -1.718 1.464 1.00 2.79 C ATOM 202 C VAL A 13 -7.620 -0.587 0.690 1.00 2.20 C ATOM 203 O VAL A 13 -6.677 -0.798 -0.078 1.00 2.68 O ATOM 204 CB VAL A 13 -7.417 -2.994 1.411 1.00 3.52 C ATOM 205 CG1 VAL A 13 -6.099 -2.786 2.146 1.00 4.24 C ATOM 206 CG2 VAL A 13 -8.169 -4.184 1.994 1.00 4.07 C ATOM 0 H VAL A 13 -9.647 -2.589 0.129 1.00 3.08 H new ATOM 0 HA VAL A 13 -8.394 -1.437 2.512 1.00 2.79 H new ATOM 0 HB VAL A 13 -7.192 -3.203 0.365 1.00 3.52 H new ATOM 0 HG11 VAL A 13 -5.505 -3.698 2.093 1.00 4.24 H new ATOM 0 HG12 VAL A 13 -5.549 -1.967 1.682 1.00 4.24 H new ATOM 0 HG13 VAL A 13 -6.299 -2.543 3.190 1.00 4.24 H new ATOM 0 HG21 VAL A 13 -7.538 -5.071 1.948 1.00 4.07 H new ATOM 0 HG22 VAL A 13 -8.429 -3.977 3.032 1.00 4.07 H new ATOM 0 HG23 VAL A 13 -9.079 -4.356 1.420 1.00 4.07 H new ATOM 216 N GLY A 14 -8.143 0.613 0.879 1.00 1.80 N ATOM 217 CA GLY A 14 -7.633 1.769 0.181 1.00 1.77 C ATOM 218 C GLY A 14 -8.744 2.555 -0.477 1.00 1.79 C ATOM 219 O GLY A 14 -9.763 1.988 -0.862 1.00 2.15 O ATOM 0 H GLY A 14 -8.920 0.806 1.511 1.00 1.80 H new ATOM 0 HA2 GLY A 14 -7.097 2.411 0.881 1.00 1.77 H new ATOM 0 HA3 GLY A 14 -6.914 1.451 -0.574 1.00 1.77 H new ATOM 223 N CYS A 15 -8.558 3.865 -0.594 1.00 1.51 N ATOM 224 CA CYS A 15 -9.571 4.725 -1.197 1.00 1.58 C ATOM 225 C CYS A 15 -9.727 4.432 -2.689 1.00 1.54 C ATOM 226 O CYS A 15 -10.795 4.634 -3.266 1.00 1.81 O ATOM 227 CB CYS A 15 -9.227 6.204 -0.984 1.00 1.49 C ATOM 228 SG CYS A 15 -7.857 6.821 -1.995 1.00 1.54 S ATOM 0 H CYS A 15 -7.719 4.354 -0.281 1.00 1.51 H new ATOM 0 HA CYS A 15 -10.520 4.512 -0.704 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -10.113 6.802 -1.195 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -8.982 6.357 0.067 1.00 1.49 H new ATOM 0 HG CYS A 15 -6.896 5.945 -2.005 1.00 1.54 H new ATOM 233 N GLY A 16 -8.647 3.960 -3.307 1.00 1.34 N ATOM 234 CA GLY A 16 -8.664 3.667 -4.728 1.00 1.36 C ATOM 235 C GLY A 16 -8.517 4.907 -5.589 1.00 1.23 C ATOM 236 O GLY A 16 -8.398 4.810 -6.809 1.00 1.31 O ATOM 0 H GLY A 16 -7.757 3.775 -2.845 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -7.857 2.972 -4.960 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -9.599 3.165 -4.979 1.00 1.36 H new ATOM 240 N GLU A 17 -8.497 6.073 -4.957 1.00 1.13 N ATOM 241 CA GLU A 17 -8.476 7.332 -5.689 1.00 1.11 C ATOM 242 C GLU A 17 -7.105 7.997 -5.641 1.00 0.93 C ATOM 243 O GLU A 17 -6.653 8.564 -6.635 1.00 0.95 O ATOM 244 CB GLU A 17 -9.542 8.278 -5.129 1.00 1.32 C ATOM 245 CG GLU A 17 -10.959 7.743 -5.269 1.00 1.55 C ATOM 246 CD GLU A 17 -12.000 8.683 -4.700 1.00 2.06 C ATOM 247 OE1 GLU A 17 -12.351 9.673 -5.381 1.00 2.12 O ATOM 248 OE2 GLU A 17 -12.480 8.435 -3.574 1.00 2.66 O ATOM 0 H GLU A 17 -8.495 6.173 -3.942 1.00 1.13 H new ATOM 0 HA GLU A 17 -8.695 7.112 -6.734 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -9.334 8.464 -4.075 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -9.471 9.237 -5.642 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -11.173 7.566 -6.323 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -11.030 6.780 -4.763 1.00 1.55 H new ATOM 255 N CYS A 18 -6.430 7.913 -4.502 1.00 0.84 N ATOM 256 CA CYS A 18 -5.139 8.571 -4.355 1.00 0.76 C ATOM 257 C CYS A 18 -4.034 7.749 -5.005 1.00 0.59 C ATOM 258 O CYS A 18 -4.184 6.534 -5.173 1.00 0.55 O ATOM 259 CB CYS A 18 -4.806 8.829 -2.882 1.00 0.84 C ATOM 260 SG CYS A 18 -4.147 7.405 -1.971 1.00 1.26 S ATOM 0 H CYS A 18 -6.749 7.404 -3.678 1.00 0.84 H new ATOM 0 HA CYS A 18 -5.205 9.534 -4.862 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -4.080 9.641 -2.828 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -5.709 9.175 -2.378 1.00 0.84 H new ATOM 0 HG CYS A 18 -4.946 6.390 -2.115 1.00 1.26 H new ATOM 265 N ALA A 19 -2.948 8.421 -5.375 1.00 0.62 N ATOM 266 CA ALA A 19 -1.829 7.792 -6.074 1.00 0.59 C ATOM 267 C ALA A 19 -1.410 6.475 -5.426 1.00 0.46 C ATOM 268 O ALA A 19 -1.384 5.446 -6.089 1.00 0.49 O ATOM 269 CB ALA A 19 -0.648 8.746 -6.144 1.00 0.74 C ATOM 0 H ALA A 19 -2.818 9.417 -5.199 1.00 0.62 H new ATOM 0 HA ALA A 19 -2.166 7.562 -7.085 1.00 0.59 H new ATOM 0 HB1 ALA A 19 0.178 8.264 -6.667 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -0.941 9.648 -6.681 1.00 0.74 H new ATOM 0 HB3 ALA A 19 -0.333 9.010 -5.134 1.00 0.74 H new ATOM 275 N ALA A 20 -1.102 6.518 -4.131 1.00 0.37 N ATOM 276 CA ALA A 20 -0.669 5.331 -3.388 1.00 0.32 C ATOM 277 C ALA A 20 -1.618 4.142 -3.563 1.00 0.29 C ATOM 278 O ALA A 20 -1.180 2.998 -3.629 1.00 0.35 O ATOM 279 CB ALA A 20 -0.527 5.666 -1.914 1.00 0.36 C ATOM 0 H ALA A 20 -1.144 7.368 -3.569 1.00 0.37 H new ATOM 0 HA ALA A 20 0.296 5.033 -3.799 1.00 0.32 H new ATOM 0 HB1 ALA A 20 -0.205 4.779 -1.369 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.213 6.457 -1.790 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.487 6.003 -1.523 1.00 0.36 H new ATOM 285 N CYS A 21 -2.916 4.409 -3.630 1.00 0.32 N ATOM 286 CA CYS A 21 -3.896 3.342 -3.815 1.00 0.42 C ATOM 287 C CYS A 21 -3.900 2.829 -5.253 1.00 0.47 C ATOM 288 O CYS A 21 -4.341 1.715 -5.521 1.00 0.59 O ATOM 289 CB CYS A 21 -5.290 3.814 -3.417 1.00 0.53 C ATOM 290 SG CYS A 21 -5.526 3.965 -1.633 1.00 0.64 S ATOM 0 H CYS A 21 -3.314 5.346 -3.560 1.00 0.32 H new ATOM 0 HA CYS A 21 -3.607 2.516 -3.165 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.483 4.780 -3.883 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -6.027 3.116 -3.814 1.00 0.53 H new ATOM 0 HG CYS A 21 -5.135 2.871 -1.049 1.00 0.64 H new ATOM 295 N GLN A 22 -3.414 3.650 -6.171 1.00 0.49 N ATOM 296 CA GLN A 22 -3.317 3.263 -7.570 1.00 0.62 C ATOM 297 C GLN A 22 -2.000 2.544 -7.829 1.00 0.56 C ATOM 298 O GLN A 22 -1.871 1.782 -8.790 1.00 0.63 O ATOM 299 CB GLN A 22 -3.438 4.489 -8.476 1.00 0.78 C ATOM 300 CG GLN A 22 -4.813 5.135 -8.443 1.00 0.91 C ATOM 301 CD GLN A 22 -4.909 6.335 -9.359 1.00 1.45 C ATOM 302 OE1 GLN A 22 -5.228 6.204 -10.538 1.00 2.02 O ATOM 303 NE2 GLN A 22 -4.640 7.514 -8.824 1.00 1.87 N ATOM 0 H GLN A 22 -3.079 4.593 -5.971 1.00 0.49 H new ATOM 0 HA GLN A 22 -4.138 2.583 -7.797 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -2.692 5.226 -8.178 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -3.207 4.198 -9.501 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -5.564 4.400 -8.732 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -5.043 5.441 -7.422 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -4.379 7.580 -7.840 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -4.694 8.357 -9.395 1.00 1.87 H new ATOM 312 N VAL A 23 -1.026 2.802 -6.966 1.00 0.48 N ATOM 313 CA VAL A 23 0.264 2.131 -7.024 1.00 0.48 C ATOM 314 C VAL A 23 0.117 0.701 -6.521 1.00 0.49 C ATOM 315 O VAL A 23 -0.493 0.468 -5.483 1.00 0.85 O ATOM 316 CB VAL A 23 1.313 2.871 -6.160 1.00 0.49 C ATOM 317 CG1 VAL A 23 2.667 2.192 -6.239 1.00 0.57 C ATOM 318 CG2 VAL A 23 1.434 4.326 -6.579 1.00 0.55 C ATOM 0 H VAL A 23 -1.108 3.480 -6.209 1.00 0.48 H new ATOM 0 HA VAL A 23 0.604 2.131 -8.060 1.00 0.48 H new ATOM 0 HB VAL A 23 0.970 2.834 -5.126 1.00 0.49 H new ATOM 0 HG11 VAL A 23 3.383 2.735 -5.622 1.00 0.57 H new ATOM 0 HG12 VAL A 23 2.581 1.167 -5.879 1.00 0.57 H new ATOM 0 HG13 VAL A 23 3.011 2.186 -7.273 1.00 0.57 H new ATOM 0 HG21 VAL A 23 2.178 4.823 -5.956 1.00 0.55 H new ATOM 0 HG22 VAL A 23 1.741 4.380 -7.623 1.00 0.55 H new ATOM 0 HG23 VAL A 23 0.470 4.821 -6.458 1.00 0.55 H new ATOM 328 N THR A 24 0.649 -0.253 -7.263 1.00 0.51 N ATOM 329 CA THR A 24 0.540 -1.649 -6.880 1.00 0.58 C ATOM 330 C THR A 24 1.889 -2.227 -6.468 1.00 0.54 C ATOM 331 O THR A 24 1.965 -3.133 -5.634 1.00 0.65 O ATOM 332 CB THR A 24 -0.051 -2.485 -8.027 1.00 0.73 C ATOM 333 OG1 THR A 24 0.470 -2.031 -9.285 1.00 1.46 O ATOM 334 CG2 THR A 24 -1.566 -2.397 -8.041 1.00 1.29 C ATOM 0 H THR A 24 1.159 -0.088 -8.131 1.00 0.51 H new ATOM 0 HA THR A 24 -0.129 -1.694 -6.021 1.00 0.58 H new ATOM 0 HB THR A 24 0.233 -3.525 -7.869 1.00 0.73 H new ATOM 0 HG1 THR A 24 0.090 -2.570 -10.010 1.00 1.46 H new ATOM 0 HG21 THR A 24 -1.958 -2.997 -8.862 1.00 1.29 H new ATOM 0 HG22 THR A 24 -1.961 -2.772 -7.097 1.00 1.29 H new ATOM 0 HG23 THR A 24 -1.869 -1.358 -8.174 1.00 1.29 H new ATOM 342 N GLU A 25 2.955 -1.697 -7.043 1.00 0.52 N ATOM 343 CA GLU A 25 4.284 -2.228 -6.801 1.00 0.58 C ATOM 344 C GLU A 25 5.204 -1.175 -6.211 1.00 0.53 C ATOM 345 O GLU A 25 4.784 -0.066 -5.886 1.00 0.61 O ATOM 346 CB GLU A 25 4.882 -2.765 -8.100 1.00 0.75 C ATOM 347 CG GLU A 25 4.091 -3.912 -8.702 1.00 0.99 C ATOM 348 CD GLU A 25 4.683 -4.396 -10.006 1.00 1.49 C ATOM 349 OE1 GLU A 25 5.764 -5.022 -9.978 1.00 1.72 O ATOM 350 OE2 GLU A 25 4.069 -4.149 -11.069 1.00 1.88 O ATOM 0 H GLU A 25 2.926 -0.901 -7.680 1.00 0.52 H new ATOM 0 HA GLU A 25 4.190 -3.040 -6.080 1.00 0.58 H new ATOM 0 HB2 GLU A 25 4.941 -1.954 -8.826 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.903 -3.098 -7.911 1.00 0.75 H new ATOM 0 HG2 GLU A 25 4.057 -4.739 -7.992 1.00 0.99 H new ATOM 0 HG3 GLU A 25 3.062 -3.593 -8.869 1.00 0.99 H new ATOM 357 N ASP A 26 6.458 -1.549 -6.057 1.00 0.52 N ATOM 358 CA ASP A 26 7.494 -0.632 -5.611 1.00 0.58 C ATOM 359 C ASP A 26 7.666 0.503 -6.620 1.00 0.47 C ATOM 360 O ASP A 26 8.150 0.302 -7.732 1.00 0.51 O ATOM 361 CB ASP A 26 8.818 -1.382 -5.397 1.00 0.76 C ATOM 362 CG ASP A 26 9.314 -2.100 -6.641 1.00 0.85 C ATOM 363 OD1 ASP A 26 8.599 -2.990 -7.152 1.00 0.86 O ATOM 364 OD2 ASP A 26 10.431 -1.790 -7.101 1.00 1.08 O ATOM 0 H ASP A 26 6.790 -2.496 -6.237 1.00 0.52 H new ATOM 0 HA ASP A 26 7.193 -0.198 -4.657 1.00 0.58 H new ATOM 0 HB2 ASP A 26 9.579 -0.674 -5.068 1.00 0.76 H new ATOM 0 HB3 ASP A 26 8.690 -2.108 -4.594 1.00 0.76 H new ATOM 369 N CYS A 27 7.223 1.694 -6.228 1.00 0.45 N ATOM 370 CA CYS A 27 7.252 2.861 -7.103 1.00 0.51 C ATOM 371 C CYS A 27 8.669 3.206 -7.572 1.00 0.52 C ATOM 372 O CYS A 27 8.854 3.806 -8.629 1.00 0.64 O ATOM 373 CB CYS A 27 6.644 4.069 -6.389 1.00 0.60 C ATOM 374 SG CYS A 27 7.764 4.876 -5.219 1.00 0.99 S ATOM 0 H CYS A 27 6.837 1.877 -5.302 1.00 0.45 H new ATOM 0 HA CYS A 27 6.663 2.611 -7.986 1.00 0.51 H new ATOM 0 HB2 CYS A 27 6.329 4.798 -7.135 1.00 0.60 H new ATOM 0 HB3 CYS A 27 5.748 3.750 -5.857 1.00 0.60 H new ATOM 0 HG CYS A 27 8.462 3.975 -4.594 1.00 0.99 H new ATOM 379 N GLY A 28 9.667 2.831 -6.775 1.00 0.47 N ATOM 380 CA GLY A 28 11.044 3.127 -7.120 1.00 0.61 C ATOM 381 C GLY A 28 11.476 4.523 -6.706 1.00 0.70 C ATOM 382 O GLY A 28 12.480 5.033 -7.204 1.00 0.88 O ATOM 0 H GLY A 28 9.545 2.327 -5.897 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.697 2.395 -6.644 1.00 0.61 H new ATOM 0 HA3 GLY A 28 11.174 3.017 -8.197 1.00 0.61 H new ATOM 386 N ALA A 29 10.734 5.146 -5.792 1.00 0.65 N ATOM 387 CA ALA A 29 11.081 6.487 -5.329 1.00 0.81 C ATOM 388 C ALA A 29 11.177 6.599 -3.800 1.00 0.73 C ATOM 389 O ALA A 29 11.486 7.672 -3.285 1.00 0.96 O ATOM 390 CB ALA A 29 10.080 7.497 -5.864 1.00 1.05 C ATOM 0 H ALA A 29 9.899 4.749 -5.362 1.00 0.65 H new ATOM 0 HA ALA A 29 12.076 6.702 -5.718 1.00 0.81 H new ATOM 0 HB1 ALA A 29 10.347 8.494 -5.514 1.00 1.05 H new ATOM 0 HB2 ALA A 29 10.093 7.480 -6.954 1.00 1.05 H new ATOM 0 HB3 ALA A 29 9.081 7.243 -5.509 1.00 1.05 H new ATOM 396 N CYS A 30 10.928 5.513 -3.066 1.00 0.53 N ATOM 397 CA CYS A 30 11.041 5.562 -1.607 1.00 0.54 C ATOM 398 C CYS A 30 12.355 4.932 -1.183 1.00 0.47 C ATOM 399 O CYS A 30 12.696 3.852 -1.657 1.00 0.45 O ATOM 400 CB CYS A 30 9.917 4.779 -0.919 1.00 0.67 C ATOM 401 SG CYS A 30 8.260 5.047 -1.565 1.00 0.78 S ATOM 0 H CYS A 30 10.653 4.608 -3.447 1.00 0.53 H new ATOM 0 HA CYS A 30 10.980 6.610 -1.314 1.00 0.54 H new ATOM 0 HB2 CYS A 30 10.146 3.716 -0.990 1.00 0.67 H new ATOM 0 HB3 CYS A 30 9.918 5.035 0.140 1.00 0.67 H new ATOM 0 HG CYS A 30 8.287 4.994 -2.864 1.00 0.78 H new ATOM 406 N SER A 31 13.073 5.588 -0.276 1.00 0.63 N ATOM 407 CA SER A 31 14.279 5.016 0.321 1.00 0.74 C ATOM 408 C SER A 31 14.009 3.607 0.860 1.00 0.66 C ATOM 409 O SER A 31 14.930 2.808 1.036 1.00 0.74 O ATOM 410 CB SER A 31 14.787 5.921 1.444 1.00 1.00 C ATOM 411 OG SER A 31 15.053 7.230 0.963 1.00 1.64 O ATOM 0 H SER A 31 12.840 6.521 0.064 1.00 0.63 H new ATOM 0 HA SER A 31 15.043 4.943 -0.453 1.00 0.74 H new ATOM 0 HB2 SER A 31 14.046 5.967 2.242 1.00 1.00 H new ATOM 0 HB3 SER A 31 15.694 5.497 1.875 1.00 1.00 H new ATOM 0 HG SER A 31 15.375 7.790 1.700 1.00 1.64 H new ATOM 417 N THR A 32 12.738 3.319 1.131 1.00 0.59 N ATOM 418 CA THR A 32 12.323 2.000 1.571 1.00 0.62 C ATOM 419 C THR A 32 12.192 1.024 0.389 1.00 0.56 C ATOM 420 O THR A 32 12.839 -0.019 0.370 1.00 0.69 O ATOM 421 CB THR A 32 10.984 2.077 2.329 1.00 0.69 C ATOM 422 OG1 THR A 32 11.008 3.185 3.242 1.00 1.07 O ATOM 423 CG2 THR A 32 10.723 0.794 3.101 1.00 0.90 C ATOM 0 H THR A 32 11.976 3.992 1.051 1.00 0.59 H new ATOM 0 HA THR A 32 13.096 1.625 2.241 1.00 0.62 H new ATOM 0 HB THR A 32 10.185 2.214 1.600 1.00 0.69 H new ATOM 0 HG1 THR A 32 10.689 3.992 2.786 1.00 1.07 H new ATOM 0 HG21 THR A 32 9.772 0.873 3.628 1.00 0.90 H new ATOM 0 HG22 THR A 32 10.685 -0.046 2.408 1.00 0.90 H new ATOM 0 HG23 THR A 32 11.525 0.634 3.822 1.00 0.90 H new ATOM 431 N CYS A 33 11.368 1.367 -0.610 1.00 0.43 N ATOM 432 CA CYS A 33 11.108 0.446 -1.721 1.00 0.53 C ATOM 433 C CYS A 33 12.328 0.286 -2.634 1.00 0.58 C ATOM 434 O CYS A 33 12.359 -0.605 -3.480 1.00 0.70 O ATOM 435 CB CYS A 33 9.856 0.855 -2.527 1.00 0.63 C ATOM 436 SG CYS A 33 9.970 2.392 -3.478 1.00 0.62 S ATOM 0 H CYS A 33 10.878 2.260 -0.671 1.00 0.43 H new ATOM 0 HA CYS A 33 10.907 -0.528 -1.276 1.00 0.53 H new ATOM 0 HB2 CYS A 33 9.615 0.045 -3.216 1.00 0.63 H new ATOM 0 HB3 CYS A 33 9.019 0.944 -1.834 1.00 0.63 H new ATOM 0 HG CYS A 33 9.217 3.299 -2.929 1.00 0.62 H new ATOM 441 N LEU A 34 13.334 1.142 -2.451 1.00 0.55 N ATOM 442 CA LEU A 34 14.578 1.052 -3.219 1.00 0.69 C ATOM 443 C LEU A 34 15.451 -0.099 -2.732 1.00 0.81 C ATOM 444 O LEU A 34 16.445 -0.447 -3.369 1.00 0.97 O ATOM 445 CB LEU A 34 15.358 2.372 -3.144 1.00 0.69 C ATOM 446 CG LEU A 34 15.053 3.388 -4.251 1.00 0.78 C ATOM 447 CD1 LEU A 34 13.561 3.544 -4.458 1.00 1.09 C ATOM 448 CD2 LEU A 34 15.675 4.735 -3.922 1.00 1.14 C ATOM 0 H LEU A 34 13.312 1.907 -1.777 1.00 0.55 H new ATOM 0 HA LEU A 34 14.309 0.859 -4.257 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.153 2.839 -2.181 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.424 2.145 -3.168 1.00 0.69 H new ATOM 0 HG LEU A 34 15.488 3.011 -5.176 1.00 0.78 H new ATOM 0 HD11 LEU A 34 13.377 4.271 -5.249 1.00 1.09 H new ATOM 0 HD12 LEU A 34 13.131 2.583 -4.741 1.00 1.09 H new ATOM 0 HD13 LEU A 34 13.100 3.890 -3.533 1.00 1.09 H new ATOM 0 HD21 LEU A 34 15.449 5.444 -4.718 1.00 1.14 H new ATOM 0 HD22 LEU A 34 15.267 5.104 -2.981 1.00 1.14 H new ATOM 0 HD23 LEU A 34 16.756 4.624 -3.831 1.00 1.14 H new ATOM 460 N LEU A 35 15.070 -0.695 -1.610 1.00 0.82 N ATOM 461 CA LEU A 35 15.801 -1.829 -1.064 1.00 1.01 C ATOM 462 C LEU A 35 15.482 -3.091 -1.856 1.00 1.17 C ATOM 463 O LEU A 35 16.348 -3.943 -2.052 1.00 1.41 O ATOM 464 CB LEU A 35 15.449 -2.019 0.412 1.00 1.08 C ATOM 465 CG LEU A 35 15.791 -0.826 1.312 1.00 1.08 C ATOM 466 CD1 LEU A 35 15.268 -1.048 2.722 1.00 1.26 C ATOM 467 CD2 LEU A 35 17.294 -0.588 1.330 1.00 1.20 C ATOM 0 H LEU A 35 14.259 -0.411 -1.061 1.00 0.82 H new ATOM 0 HA LEU A 35 16.870 -1.632 -1.144 1.00 1.01 H new ATOM 0 HB2 LEU A 35 14.381 -2.223 0.493 1.00 1.08 H new ATOM 0 HB3 LEU A 35 15.972 -2.900 0.785 1.00 1.08 H new ATOM 0 HG LEU A 35 15.305 0.061 0.905 1.00 1.08 H new ATOM 0 HD11 LEU A 35 15.522 -0.189 3.344 1.00 1.26 H new ATOM 0 HD12 LEU A 35 14.185 -1.168 2.694 1.00 1.26 H new ATOM 0 HD13 LEU A 35 15.722 -1.946 3.141 1.00 1.26 H new ATOM 0 HD21 LEU A 35 17.520 0.262 1.973 1.00 1.20 H new ATOM 0 HD22 LEU A 35 17.798 -1.476 1.711 1.00 1.20 H new ATOM 0 HD23 LEU A 35 17.642 -0.380 0.318 1.00 1.20 H new ATOM 479 N GLN A 36 14.233 -3.191 -2.308 1.00 1.26 N ATOM 480 CA GLN A 36 13.796 -4.259 -3.210 1.00 1.49 C ATOM 481 C GLN A 36 14.163 -5.644 -2.681 1.00 1.78 C ATOM 482 O GLN A 36 15.046 -6.315 -3.220 1.00 2.13 O ATOM 483 CB GLN A 36 14.400 -4.058 -4.602 1.00 1.87 C ATOM 484 CG GLN A 36 14.050 -2.719 -5.226 1.00 2.28 C ATOM 485 CD GLN A 36 14.682 -2.529 -6.586 1.00 2.96 C ATOM 486 OE1 GLN A 36 14.090 -2.864 -7.613 1.00 3.43 O ATOM 487 NE2 GLN A 36 15.891 -1.998 -6.608 1.00 3.64 N ATOM 0 H GLN A 36 13.494 -2.534 -2.060 1.00 1.26 H new ATOM 0 HA GLN A 36 12.709 -4.205 -3.271 1.00 1.49 H new ATOM 0 HB2 GLN A 36 15.484 -4.146 -4.535 1.00 1.87 H new ATOM 0 HB3 GLN A 36 14.055 -4.857 -5.258 1.00 1.87 H new ATOM 0 HG2 GLN A 36 12.967 -2.637 -5.318 1.00 2.28 H new ATOM 0 HG3 GLN A 36 14.375 -1.917 -4.563 1.00 2.28 H new ATOM 0 HE21 GLN A 36 16.348 -1.734 -5.735 1.00 3.64 H new ATOM 0 HE22 GLN A 36 16.368 -1.852 -7.498 1.00 3.64 H new ATOM 496 N LEU A 37 13.481 -6.072 -1.633 1.00 2.08 N ATOM 497 CA LEU A 37 13.712 -7.392 -1.070 1.00 2.72 C ATOM 498 C LEU A 37 12.974 -8.440 -1.891 1.00 2.85 C ATOM 499 O LEU A 37 11.837 -8.217 -2.307 1.00 2.81 O ATOM 500 CB LEU A 37 13.262 -7.438 0.393 1.00 3.31 C ATOM 501 CG LEU A 37 14.045 -6.522 1.337 1.00 3.43 C ATOM 502 CD1 LEU A 37 13.508 -6.633 2.753 1.00 4.23 C ATOM 503 CD2 LEU A 37 15.529 -6.861 1.302 1.00 3.65 C ATOM 0 H LEU A 37 12.764 -5.526 -1.155 1.00 2.08 H new ATOM 0 HA LEU A 37 14.780 -7.608 -1.103 1.00 2.72 H new ATOM 0 HB2 LEU A 37 12.207 -7.169 0.442 1.00 3.31 H new ATOM 0 HB3 LEU A 37 13.347 -8.464 0.752 1.00 3.31 H new ATOM 0 HG LEU A 37 13.919 -5.493 1.000 1.00 3.43 H new ATOM 0 HD11 LEU A 37 14.076 -5.975 3.410 1.00 4.23 H new ATOM 0 HD12 LEU A 37 12.458 -6.342 2.768 1.00 4.23 H new ATOM 0 HD13 LEU A 37 13.604 -7.662 3.099 1.00 4.23 H new ATOM 0 HD21 LEU A 37 16.069 -6.200 1.979 1.00 3.65 H new ATOM 0 HD22 LEU A 37 15.673 -7.896 1.613 1.00 3.65 H new ATOM 0 HD23 LEU A 37 15.908 -6.731 0.288 1.00 3.65 H new ATOM 515 N PRO A 38 13.620 -9.589 -2.149 1.00 3.26 N ATOM 516 CA PRO A 38 13.071 -10.643 -3.015 1.00 3.56 C ATOM 517 C PRO A 38 11.843 -11.330 -2.418 1.00 3.97 C ATOM 518 O PRO A 38 11.932 -12.448 -1.907 1.00 4.36 O ATOM 519 CB PRO A 38 14.230 -11.636 -3.146 1.00 4.10 C ATOM 520 CG PRO A 38 15.063 -11.414 -1.931 1.00 4.28 C ATOM 521 CD PRO A 38 14.947 -9.951 -1.614 1.00 3.69 C ATOM 0 HA PRO A 38 12.724 -10.238 -3.966 1.00 3.56 H new ATOM 0 HB2 PRO A 38 13.867 -12.663 -3.194 1.00 4.10 H new ATOM 0 HB3 PRO A 38 14.803 -11.457 -4.056 1.00 4.10 H new ATOM 0 HG2 PRO A 38 14.710 -12.023 -1.099 1.00 4.28 H new ATOM 0 HG3 PRO A 38 16.101 -11.693 -2.113 1.00 4.28 H new ATOM 0 HD2 PRO A 38 15.012 -9.766 -0.542 1.00 3.69 H new ATOM 0 HD3 PRO A 38 15.742 -9.373 -2.086 1.00 3.69 H new ATOM 529 N HIS A 39 10.701 -10.646 -2.490 1.00 4.25 N ATOM 530 CA HIS A 39 9.424 -11.178 -2.015 1.00 4.85 C ATOM 531 C HIS A 39 9.510 -11.598 -0.554 1.00 4.99 C ATOM 532 O HIS A 39 9.017 -12.661 -0.165 1.00 5.36 O ATOM 533 CB HIS A 39 8.960 -12.351 -2.883 1.00 5.69 C ATOM 534 CG HIS A 39 8.600 -11.948 -4.277 1.00 6.13 C ATOM 535 ND1 HIS A 39 7.350 -11.490 -4.625 1.00 6.52 N ATOM 536 CD2 HIS A 39 9.338 -11.918 -5.407 1.00 6.61 C ATOM 537 CE1 HIS A 39 7.336 -11.195 -5.910 1.00 7.15 C ATOM 538 NE2 HIS A 39 8.531 -11.443 -6.410 1.00 7.22 N ATOM 0 H HIS A 39 10.635 -9.706 -2.880 1.00 4.25 H new ATOM 0 HA HIS A 39 8.686 -10.380 -2.095 1.00 4.85 H new ATOM 0 HB2 HIS A 39 9.750 -13.101 -2.921 1.00 5.69 H new ATOM 0 HB3 HIS A 39 8.096 -12.822 -2.414 1.00 5.69 H new ATOM 0 HD2 HIS A 39 10.372 -12.213 -5.504 1.00 6.61 H new ATOM 0 HE1 HIS A 39 6.488 -10.814 -6.461 1.00 7.15 H new ATOM 0 HE2 HIS A 39 8.809 -11.305 -7.382 1.00 7.22 H new ATOM 547 N ASP A 40 10.141 -10.754 0.248 1.00 5.13 N ATOM 548 CA ASP A 40 10.289 -11.013 1.670 1.00 5.68 C ATOM 549 C ASP A 40 8.936 -10.934 2.355 1.00 6.06 C ATOM 550 O ASP A 40 8.240 -9.923 2.241 1.00 6.61 O ATOM 551 CB ASP A 40 11.246 -9.997 2.298 1.00 6.23 C ATOM 552 CG ASP A 40 11.572 -10.313 3.745 1.00 6.42 C ATOM 553 OD1 ASP A 40 10.812 -9.878 4.634 1.00 6.75 O ATOM 554 OD2 ASP A 40 12.577 -11.004 4.004 1.00 6.54 O ATOM 0 H ASP A 40 10.561 -9.879 -0.065 1.00 5.13 H new ATOM 0 HA ASP A 40 10.700 -12.014 1.801 1.00 5.68 H new ATOM 0 HB2 ASP A 40 12.170 -9.969 1.720 1.00 6.23 H new ATOM 0 HB3 ASP A 40 10.803 -9.003 2.239 1.00 6.23 H new ATOM 559 N VAL A 41 8.547 -12.002 3.037 1.00 6.04 N ATOM 560 CA VAL A 41 7.295 -12.006 3.775 1.00 6.55 C ATOM 561 C VAL A 41 7.400 -11.073 4.983 1.00 6.60 C ATOM 562 O VAL A 41 7.895 -11.444 6.050 1.00 6.87 O ATOM 563 CB VAL A 41 6.873 -13.437 4.201 1.00 6.94 C ATOM 564 CG1 VAL A 41 7.983 -14.153 4.960 1.00 7.39 C ATOM 565 CG2 VAL A 41 5.592 -13.398 5.026 1.00 7.00 C ATOM 0 H VAL A 41 9.078 -12.871 3.094 1.00 6.04 H new ATOM 0 HA VAL A 41 6.512 -11.637 3.113 1.00 6.55 H new ATOM 0 HB VAL A 41 6.682 -14.006 3.291 1.00 6.94 H new ATOM 0 HG11 VAL A 41 7.647 -15.151 5.240 1.00 7.39 H new ATOM 0 HG12 VAL A 41 8.866 -14.232 4.325 1.00 7.39 H new ATOM 0 HG13 VAL A 41 8.232 -13.589 5.859 1.00 7.39 H new ATOM 0 HG21 VAL A 41 5.314 -14.412 5.314 1.00 7.00 H new ATOM 0 HG22 VAL A 41 5.754 -12.798 5.921 1.00 7.00 H new ATOM 0 HG23 VAL A 41 4.791 -12.957 4.433 1.00 7.00 H new ATOM 575 N ALA A 42 6.961 -9.843 4.790 1.00 6.62 N ATOM 576 CA ALA A 42 7.089 -8.820 5.809 1.00 6.88 C ATOM 577 C ALA A 42 5.741 -8.490 6.424 1.00 6.52 C ATOM 578 O ALA A 42 4.745 -8.315 5.719 1.00 6.83 O ATOM 579 CB ALA A 42 7.723 -7.570 5.222 1.00 7.54 C ATOM 0 H ALA A 42 6.510 -9.528 3.931 1.00 6.62 H new ATOM 0 HA ALA A 42 7.734 -9.206 6.598 1.00 6.88 H new ATOM 0 HB1 ALA A 42 7.813 -6.809 5.998 1.00 7.54 H new ATOM 0 HB2 ALA A 42 8.712 -7.812 4.834 1.00 7.54 H new ATOM 0 HB3 ALA A 42 7.099 -7.191 4.413 1.00 7.54 H new ATOM 585 N SER A 43 5.714 -8.425 7.741 1.00 6.17 N ATOM 586 CA SER A 43 4.521 -8.033 8.468 1.00 6.07 C ATOM 587 C SER A 43 4.908 -7.197 9.685 1.00 5.48 C ATOM 588 O SER A 43 4.186 -6.280 10.082 1.00 5.80 O ATOM 589 CB SER A 43 3.725 -9.270 8.889 1.00 6.54 C ATOM 590 OG SER A 43 3.381 -10.061 7.762 1.00 6.99 O ATOM 0 H SER A 43 6.514 -8.641 8.335 1.00 6.17 H new ATOM 0 HA SER A 43 3.889 -7.429 7.818 1.00 6.07 H new ATOM 0 HB2 SER A 43 4.312 -9.864 9.589 1.00 6.54 H new ATOM 0 HB3 SER A 43 2.820 -8.963 9.413 1.00 6.54 H new ATOM 0 HG SER A 43 2.874 -10.847 8.056 1.00 6.99 H new ATOM 596 N GLY A 44 6.060 -7.520 10.267 1.00 4.95 N ATOM 597 CA GLY A 44 6.575 -6.748 11.379 1.00 4.63 C ATOM 598 C GLY A 44 7.475 -5.621 10.916 1.00 4.12 C ATOM 599 O GLY A 44 7.448 -4.523 11.471 1.00 4.28 O ATOM 0 H GLY A 44 6.646 -8.306 9.985 1.00 4.95 H new ATOM 0 HA2 GLY A 44 5.743 -6.337 11.951 1.00 4.63 H new ATOM 0 HA3 GLY A 44 7.130 -7.404 12.050 1.00 4.63 H new ATOM 603 N LEU A 45 8.282 -5.891 9.900 1.00 3.88 N ATOM 604 CA LEU A 45 9.160 -4.876 9.335 1.00 3.52 C ATOM 605 C LEU A 45 8.482 -4.188 8.163 1.00 3.24 C ATOM 606 O LEU A 45 8.079 -4.833 7.195 1.00 3.47 O ATOM 607 CB LEU A 45 10.494 -5.475 8.893 1.00 3.58 C ATOM 608 CG LEU A 45 11.453 -5.827 10.032 1.00 3.92 C ATOM 609 CD1 LEU A 45 11.068 -7.141 10.693 1.00 4.07 C ATOM 610 CD2 LEU A 45 12.878 -5.876 9.522 1.00 4.43 C ATOM 0 H LEU A 45 8.347 -6.804 9.450 1.00 3.88 H new ATOM 0 HA LEU A 45 9.364 -4.140 10.113 1.00 3.52 H new ATOM 0 HB2 LEU A 45 10.296 -6.376 8.313 1.00 3.58 H new ATOM 0 HB3 LEU A 45 10.989 -4.769 8.226 1.00 3.58 H new ATOM 0 HG LEU A 45 11.382 -5.046 10.789 1.00 3.92 H new ATOM 0 HD11 LEU A 45 11.769 -7.362 11.498 1.00 4.07 H new ATOM 0 HD12 LEU A 45 10.060 -7.062 11.101 1.00 4.07 H new ATOM 0 HD13 LEU A 45 11.098 -7.942 9.955 1.00 4.07 H new ATOM 0 HD21 LEU A 45 13.550 -6.127 10.343 1.00 4.43 H new ATOM 0 HD22 LEU A 45 12.959 -6.633 8.742 1.00 4.43 H new ATOM 0 HD23 LEU A 45 13.152 -4.903 9.114 1.00 4.43 H new ATOM 622 N PHE A 46 8.352 -2.876 8.258 1.00 3.04 N ATOM 623 CA PHE A 46 7.659 -2.103 7.242 1.00 2.96 C ATOM 624 C PHE A 46 8.609 -1.714 6.116 1.00 2.53 C ATOM 625 O PHE A 46 8.899 -0.535 5.907 1.00 3.04 O ATOM 626 CB PHE A 46 7.023 -0.860 7.868 1.00 3.44 C ATOM 627 CG PHE A 46 6.070 -1.189 8.982 1.00 3.69 C ATOM 628 CD1 PHE A 46 4.737 -1.447 8.714 1.00 3.82 C ATOM 629 CD2 PHE A 46 6.505 -1.226 10.296 1.00 4.21 C ATOM 630 CE1 PHE A 46 3.854 -1.737 9.736 1.00 4.37 C ATOM 631 CE2 PHE A 46 5.627 -1.517 11.323 1.00 4.80 C ATOM 632 CZ PHE A 46 4.319 -1.824 11.043 1.00 4.83 C ATOM 0 H PHE A 46 8.719 -2.322 9.032 1.00 3.04 H new ATOM 0 HA PHE A 46 6.869 -2.721 6.816 1.00 2.96 H new ATOM 0 HB2 PHE A 46 7.809 -0.209 8.250 1.00 3.44 H new ATOM 0 HB3 PHE A 46 6.493 -0.301 7.096 1.00 3.44 H new ATOM 0 HD1 PHE A 46 4.383 -1.421 7.694 1.00 3.82 H new ATOM 0 HD2 PHE A 46 7.542 -1.025 10.521 1.00 4.21 H new ATOM 0 HE1 PHE A 46 2.808 -1.895 9.521 1.00 4.37 H new ATOM 0 HE2 PHE A 46 5.971 -1.503 12.347 1.00 4.80 H new ATOM 0 HZ PHE A 46 3.653 -2.132 11.836 1.00 4.83 H new ATOM 642 N CYS A 47 9.091 -2.718 5.396 1.00 1.86 N ATOM 643 CA CYS A 47 9.985 -2.504 4.267 1.00 1.61 C ATOM 644 C CYS A 47 9.185 -2.393 2.972 1.00 1.23 C ATOM 645 O CYS A 47 9.668 -2.723 1.889 1.00 1.50 O ATOM 646 CB CYS A 47 10.992 -3.651 4.174 1.00 1.96 C ATOM 647 SG CYS A 47 10.226 -5.290 4.123 1.00 2.93 S ATOM 0 H CYS A 47 8.875 -3.698 5.577 1.00 1.86 H new ATOM 0 HA CYS A 47 10.528 -1.571 4.418 1.00 1.61 H new ATOM 0 HB2 CYS A 47 11.601 -3.516 3.280 1.00 1.96 H new ATOM 0 HB3 CYS A 47 11.666 -3.601 5.029 1.00 1.96 H new ATOM 0 HG CYS A 47 9.419 -5.360 3.106 1.00 2.93 H new ATOM 653 N LYS A 48 7.951 -1.930 3.100 1.00 0.93 N ATOM 654 CA LYS A 48 7.058 -1.779 1.963 1.00 0.80 C ATOM 655 C LYS A 48 7.184 -0.387 1.362 1.00 0.65 C ATOM 656 O LYS A 48 7.524 0.571 2.056 1.00 0.71 O ATOM 657 CB LYS A 48 5.611 -2.025 2.399 1.00 1.03 C ATOM 658 CG LYS A 48 5.336 -3.453 2.842 1.00 1.44 C ATOM 659 CD LYS A 48 5.453 -4.432 1.683 1.00 1.97 C ATOM 660 CE LYS A 48 5.143 -5.852 2.121 1.00 2.35 C ATOM 661 NZ LYS A 48 5.166 -6.800 0.977 1.00 2.76 N ATOM 0 H LYS A 48 7.542 -1.650 3.991 1.00 0.93 H new ATOM 0 HA LYS A 48 7.337 -2.512 1.206 1.00 0.80 H new ATOM 0 HB2 LYS A 48 5.368 -1.348 3.218 1.00 1.03 H new ATOM 0 HB3 LYS A 48 4.945 -1.777 1.572 1.00 1.03 H new ATOM 0 HG2 LYS A 48 6.038 -3.732 3.627 1.00 1.44 H new ATOM 0 HG3 LYS A 48 4.336 -3.515 3.272 1.00 1.44 H new ATOM 0 HD2 LYS A 48 4.769 -4.138 0.887 1.00 1.97 H new ATOM 0 HD3 LYS A 48 6.461 -4.389 1.270 1.00 1.97 H new ATOM 0 HE2 LYS A 48 5.869 -6.168 2.870 1.00 2.35 H new ATOM 0 HE3 LYS A 48 4.163 -5.880 2.596 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 4.950 -7.759 1.316 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 4.455 -6.513 0.274 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 6.109 -6.792 0.539 1.00 2.76 H new ATOM 675 N CYS A 49 6.944 -0.292 0.060 1.00 0.54 N ATOM 676 CA CYS A 49 6.906 0.992 -0.626 1.00 0.48 C ATOM 677 C CYS A 49 5.943 1.943 0.073 1.00 0.49 C ATOM 678 O CYS A 49 4.771 1.635 0.266 1.00 0.51 O ATOM 679 CB CYS A 49 6.516 0.785 -2.096 1.00 0.45 C ATOM 680 SG CYS A 49 6.154 2.297 -3.026 1.00 0.57 S ATOM 0 H CYS A 49 6.772 -1.095 -0.545 1.00 0.54 H new ATOM 0 HA CYS A 49 7.897 1.444 -0.594 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.326 0.256 -2.598 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.640 0.137 -2.134 1.00 0.45 H new ATOM 0 HG CYS A 49 6.862 3.279 -2.551 1.00 0.57 H new ATOM 685 N GLU A 50 6.464 3.104 0.444 1.00 0.56 N ATOM 686 CA GLU A 50 5.713 4.101 1.195 1.00 0.66 C ATOM 687 C GLU A 50 4.539 4.653 0.390 1.00 0.61 C ATOM 688 O GLU A 50 3.625 5.255 0.947 1.00 0.71 O ATOM 689 CB GLU A 50 6.663 5.220 1.608 1.00 0.83 C ATOM 690 CG GLU A 50 7.827 4.717 2.448 1.00 0.95 C ATOM 691 CD GLU A 50 8.958 5.717 2.547 1.00 1.45 C ATOM 692 OE1 GLU A 50 8.712 6.853 3.013 1.00 1.80 O ATOM 693 OE2 GLU A 50 10.090 5.378 2.148 1.00 1.91 O ATOM 0 H GLU A 50 7.422 3.382 0.232 1.00 0.56 H new ATOM 0 HA GLU A 50 5.289 3.629 2.081 1.00 0.66 H new ATOM 0 HB2 GLU A 50 7.049 5.712 0.715 1.00 0.83 H new ATOM 0 HB3 GLU A 50 6.110 5.971 2.172 1.00 0.83 H new ATOM 0 HG2 GLU A 50 7.470 4.480 3.450 1.00 0.95 H new ATOM 0 HG3 GLU A 50 8.205 3.790 2.017 1.00 0.95 H new ATOM 700 N ARG A 51 4.550 4.417 -0.915 1.00 0.56 N ATOM 701 CA ARG A 51 3.454 4.844 -1.774 1.00 0.61 C ATOM 702 C ARG A 51 2.415 3.736 -1.879 1.00 0.53 C ATOM 703 O ARG A 51 1.764 3.565 -2.904 1.00 0.65 O ATOM 704 CB ARG A 51 3.969 5.234 -3.159 1.00 0.74 C ATOM 705 CG ARG A 51 5.027 6.322 -3.115 1.00 0.90 C ATOM 706 CD ARG A 51 4.453 7.648 -2.642 1.00 1.18 C ATOM 707 NE ARG A 51 3.517 8.217 -3.608 1.00 1.63 N ATOM 708 CZ ARG A 51 2.600 9.136 -3.309 1.00 2.18 C ATOM 709 NH1 ARG A 51 2.455 9.559 -2.059 1.00 2.32 N ATOM 710 NH2 ARG A 51 1.824 9.628 -4.265 1.00 3.10 N ATOM 0 H ARG A 51 5.305 3.933 -1.401 1.00 0.56 H new ATOM 0 HA ARG A 51 2.986 5.723 -1.331 1.00 0.61 H new ATOM 0 HB2 ARG A 51 4.383 4.352 -3.648 1.00 0.74 H new ATOM 0 HB3 ARG A 51 3.132 5.573 -3.769 1.00 0.74 H new ATOM 0 HG2 ARG A 51 5.835 6.017 -2.449 1.00 0.90 H new ATOM 0 HG3 ARG A 51 5.462 6.447 -4.107 1.00 0.90 H new ATOM 0 HD2 ARG A 51 3.946 7.503 -1.688 1.00 1.18 H new ATOM 0 HD3 ARG A 51 5.266 8.353 -2.467 1.00 1.18 H new ATOM 0 HE ARG A 51 3.569 7.890 -4.573 1.00 1.63 H new ATOM 0 HH11 ARG A 51 3.048 9.180 -1.320 1.00 2.32 H new ATOM 0 HH12 ARG A 51 1.751 10.263 -1.837 1.00 2.32 H new ATOM 0 HH21 ARG A 51 1.930 9.303 -5.226 1.00 3.10 H new ATOM 0 HH22 ARG A 51 1.121 10.332 -4.039 1.00 3.10 H new ATOM 724 N ARG A 52 2.310 2.961 -0.814 1.00 0.44 N ATOM 725 CA ARG A 52 1.240 1.989 -0.660 1.00 0.47 C ATOM 726 C ARG A 52 0.323 2.452 0.459 1.00 0.47 C ATOM 727 O ARG A 52 -0.769 1.926 0.666 1.00 0.63 O ATOM 728 CB ARG A 52 1.821 0.605 -0.347 1.00 0.55 C ATOM 729 CG ARG A 52 2.579 -0.013 -1.516 1.00 0.65 C ATOM 730 CD ARG A 52 1.640 -0.711 -2.488 1.00 0.85 C ATOM 731 NE ARG A 52 0.442 0.085 -2.758 1.00 0.91 N ATOM 732 CZ ARG A 52 -0.806 -0.343 -2.545 1.00 1.41 C ATOM 733 NH1 ARG A 52 -1.029 -1.551 -2.041 1.00 1.79 N ATOM 734 NH2 ARG A 52 -1.832 0.446 -2.827 1.00 1.74 N ATOM 0 H ARG A 52 2.963 2.987 -0.031 1.00 0.44 H new ATOM 0 HA ARG A 52 0.672 1.910 -1.587 1.00 0.47 H new ATOM 0 HB2 ARG A 52 2.491 0.686 0.509 1.00 0.55 H new ATOM 0 HB3 ARG A 52 1.011 -0.063 -0.055 1.00 0.55 H new ATOM 0 HG2 ARG A 52 3.135 0.764 -2.041 1.00 0.65 H new ATOM 0 HG3 ARG A 52 3.310 -0.728 -1.139 1.00 0.65 H new ATOM 0 HD2 ARG A 52 2.165 -0.905 -3.423 1.00 0.85 H new ATOM 0 HD3 ARG A 52 1.348 -1.678 -2.079 1.00 0.85 H new ATOM 0 HE ARG A 52 0.567 1.026 -3.132 1.00 0.91 H new ATOM 0 HH11 ARG A 52 -0.244 -2.161 -1.813 1.00 1.79 H new ATOM 0 HH12 ARG A 52 -1.985 -1.869 -1.882 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -1.669 1.379 -3.206 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -2.785 0.121 -2.665 1.00 1.74 H new ATOM 748 N ARG A 53 0.796 3.467 1.160 1.00 0.47 N ATOM 749 CA ARG A 53 0.082 4.055 2.282 1.00 0.53 C ATOM 750 C ARG A 53 -0.878 5.129 1.785 1.00 0.44 C ATOM 751 O ARG A 53 -0.443 6.156 1.263 1.00 0.45 O ATOM 752 CB ARG A 53 1.074 4.669 3.273 1.00 0.68 C ATOM 753 CG ARG A 53 2.111 3.688 3.797 1.00 1.16 C ATOM 754 CD ARG A 53 3.114 4.374 4.714 1.00 1.17 C ATOM 755 NE ARG A 53 2.469 4.974 5.883 1.00 1.68 N ATOM 756 CZ ARG A 53 3.038 5.895 6.666 1.00 2.02 C ATOM 757 NH1 ARG A 53 4.273 6.318 6.417 1.00 1.82 N ATOM 758 NH2 ARG A 53 2.366 6.392 7.699 1.00 2.90 N ATOM 0 H ARG A 53 1.694 3.911 0.966 1.00 0.47 H new ATOM 0 HA ARG A 53 -0.486 3.272 2.785 1.00 0.53 H new ATOM 0 HB2 ARG A 53 1.587 5.501 2.790 1.00 0.68 H new ATOM 0 HB3 ARG A 53 0.521 5.082 4.116 1.00 0.68 H new ATOM 0 HG2 ARG A 53 1.612 2.884 4.338 1.00 1.16 H new ATOM 0 HG3 ARG A 53 2.636 3.230 2.959 1.00 1.16 H new ATOM 0 HD2 ARG A 53 3.859 3.649 5.043 1.00 1.17 H new ATOM 0 HD3 ARG A 53 3.645 5.146 4.157 1.00 1.17 H new ATOM 0 HE ARG A 53 1.524 4.669 6.115 1.00 1.68 H new ATOM 0 HH11 ARG A 53 4.792 5.939 5.625 1.00 1.82 H new ATOM 0 HH12 ARG A 53 4.702 7.021 7.018 1.00 1.82 H new ATOM 0 HH21 ARG A 53 1.418 6.070 7.893 1.00 2.90 H new ATOM 0 HH22 ARG A 53 2.799 7.095 8.298 1.00 2.90 H new ATOM 772 N CYS A 54 -2.176 4.878 1.914 1.00 0.46 N ATOM 773 CA CYS A 54 -3.187 5.856 1.530 1.00 0.46 C ATOM 774 C CYS A 54 -2.909 7.201 2.204 1.00 0.52 C ATOM 775 O CYS A 54 -2.678 7.271 3.413 1.00 0.69 O ATOM 776 CB CYS A 54 -4.579 5.350 1.903 1.00 0.59 C ATOM 777 SG CYS A 54 -5.924 6.334 1.205 1.00 0.64 S ATOM 0 H CYS A 54 -2.553 4.005 2.282 1.00 0.46 H new ATOM 0 HA CYS A 54 -3.146 5.996 0.450 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -4.683 4.319 1.566 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -4.673 5.341 2.989 1.00 0.59 H new ATOM 0 HG CYS A 54 -5.557 6.817 0.055 1.00 0.64 H new ATOM 782 N LEU A 55 -2.944 8.263 1.409 1.00 0.51 N ATOM 783 CA LEU A 55 -2.565 9.591 1.875 1.00 0.64 C ATOM 784 C LEU A 55 -3.641 10.200 2.770 1.00 0.78 C ATOM 785 O LEU A 55 -3.333 10.866 3.754 1.00 0.97 O ATOM 786 CB LEU A 55 -2.285 10.525 0.686 1.00 0.72 C ATOM 787 CG LEU A 55 -1.020 10.225 -0.137 1.00 0.82 C ATOM 788 CD1 LEU A 55 0.211 10.174 0.756 1.00 1.28 C ATOM 789 CD2 LEU A 55 -1.161 8.932 -0.924 1.00 1.07 C ATOM 0 H LEU A 55 -3.233 8.229 0.431 1.00 0.51 H new ATOM 0 HA LEU A 55 -1.655 9.480 2.464 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -3.144 10.492 0.016 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -2.213 11.545 1.063 1.00 0.72 H new ATOM 0 HG LEU A 55 -0.895 11.039 -0.851 1.00 0.82 H new ATOM 0 HD11 LEU A 55 1.091 9.960 0.150 1.00 1.28 H new ATOM 0 HD12 LEU A 55 0.338 11.135 1.255 1.00 1.28 H new ATOM 0 HD13 LEU A 55 0.086 9.390 1.503 1.00 1.28 H new ATOM 0 HD21 LEU A 55 -0.249 8.751 -1.494 1.00 1.07 H new ATOM 0 HD22 LEU A 55 -1.329 8.104 -0.236 1.00 1.07 H new ATOM 0 HD23 LEU A 55 -2.006 9.013 -1.608 1.00 1.07 H new ATOM 801 N ARG A 56 -4.903 9.971 2.430 1.00 0.86 N ATOM 802 CA ARG A 56 -6.004 10.499 3.230 1.00 1.10 C ATOM 803 C ARG A 56 -6.696 9.393 4.019 1.00 1.27 C ATOM 804 O ARG A 56 -7.622 9.646 4.786 1.00 1.87 O ATOM 805 CB ARG A 56 -7.018 11.222 2.343 1.00 1.24 C ATOM 806 CG ARG A 56 -6.493 12.511 1.737 1.00 1.28 C ATOM 807 CD ARG A 56 -7.494 13.116 0.769 1.00 1.54 C ATOM 808 NE ARG A 56 -8.769 13.422 1.411 1.00 1.89 N ATOM 809 CZ ARG A 56 -9.805 13.978 0.785 1.00 2.58 C ATOM 810 NH1 ARG A 56 -9.726 14.273 -0.507 1.00 2.98 N ATOM 811 NH2 ARG A 56 -10.922 14.236 1.455 1.00 3.38 N ATOM 0 H ARG A 56 -5.189 9.429 1.615 1.00 0.86 H new ATOM 0 HA ARG A 56 -5.583 11.212 3.939 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -7.326 10.553 1.540 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -7.908 11.444 2.932 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -6.275 13.225 2.531 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -5.555 12.315 1.218 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -7.077 14.028 0.341 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -7.662 12.424 -0.056 1.00 1.54 H new ATOM 0 HE ARG A 56 -8.873 13.196 2.400 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -8.870 14.074 -1.024 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -10.522 14.699 -0.983 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -10.986 14.008 2.447 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -11.716 14.662 0.977 1.00 3.38 H new ATOM 825 N ILE A 57 -6.211 8.167 3.815 1.00 1.08 N ATOM 826 CA ILE A 57 -6.748 6.967 4.449 1.00 1.25 C ATOM 827 C ILE A 57 -8.278 6.915 4.336 1.00 1.56 C ATOM 828 O ILE A 57 -8.990 6.610 5.294 1.00 1.90 O ATOM 829 CB ILE A 57 -6.287 6.884 5.920 1.00 1.42 C ATOM 830 CG1 ILE A 57 -4.771 7.089 6.003 1.00 1.57 C ATOM 831 CG2 ILE A 57 -6.664 5.544 6.547 1.00 1.61 C ATOM 832 CD1 ILE A 57 -4.219 7.010 7.409 1.00 2.03 C ATOM 0 H ILE A 57 -5.423 7.980 3.195 1.00 1.08 H new ATOM 0 HA ILE A 57 -6.357 6.097 3.922 1.00 1.25 H new ATOM 0 HB ILE A 57 -6.794 7.672 6.477 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -4.278 6.337 5.387 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -4.522 8.062 5.579 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -6.325 5.519 7.583 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -7.746 5.420 6.516 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -6.190 4.736 5.990 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -3.140 7.165 7.386 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -4.683 7.780 8.026 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -4.435 6.028 7.830 1.00 2.03 H new ATOM 844 N VAL A 58 -8.786 7.213 3.147 1.00 1.83 N ATOM 845 CA VAL A 58 -10.223 7.186 2.911 1.00 2.29 C ATOM 846 C VAL A 58 -10.685 5.754 2.648 1.00 2.61 C ATOM 847 O VAL A 58 -11.033 5.382 1.528 1.00 3.10 O ATOM 848 CB VAL A 58 -10.637 8.106 1.738 1.00 2.90 C ATOM 849 CG1 VAL A 58 -12.153 8.153 1.594 1.00 3.34 C ATOM 850 CG2 VAL A 58 -10.083 9.508 1.937 1.00 3.59 C ATOM 0 H VAL A 58 -8.227 7.475 2.335 1.00 1.83 H new ATOM 0 HA VAL A 58 -10.710 7.565 3.809 1.00 2.29 H new ATOM 0 HB VAL A 58 -10.218 7.692 0.821 1.00 2.90 H new ATOM 0 HG11 VAL A 58 -12.419 8.806 0.763 1.00 3.34 H new ATOM 0 HG12 VAL A 58 -12.532 7.149 1.402 1.00 3.34 H new ATOM 0 HG13 VAL A 58 -12.594 8.538 2.514 1.00 3.34 H new ATOM 0 HG21 VAL A 58 -10.385 10.140 1.102 1.00 3.59 H new ATOM 0 HG22 VAL A 58 -10.472 9.924 2.866 1.00 3.59 H new ATOM 0 HG23 VAL A 58 -8.995 9.466 1.985 1.00 3.59 H new ATOM 860 N GLU A 59 -10.643 4.948 3.692 1.00 2.90 N ATOM 861 CA GLU A 59 -11.131 3.583 3.626 1.00 3.62 C ATOM 862 C GLU A 59 -12.341 3.435 4.536 1.00 3.99 C ATOM 863 O GLU A 59 -12.718 2.328 4.916 1.00 4.50 O ATOM 864 CB GLU A 59 -10.032 2.597 4.030 1.00 4.22 C ATOM 865 CG GLU A 59 -9.420 2.888 5.391 1.00 5.05 C ATOM 866 CD GLU A 59 -8.463 1.808 5.846 1.00 5.92 C ATOM 867 OE1 GLU A 59 -7.308 1.795 5.366 1.00 6.32 O ATOM 868 OE2 GLU A 59 -8.860 0.962 6.673 1.00 6.43 O ATOM 0 H GLU A 59 -10.273 5.218 4.603 1.00 2.90 H new ATOM 0 HA GLU A 59 -11.423 3.358 2.600 1.00 3.62 H new ATOM 0 HB2 GLU A 59 -10.445 1.588 4.035 1.00 4.22 H new ATOM 0 HB3 GLU A 59 -9.245 2.615 3.276 1.00 4.22 H new ATOM 0 HG2 GLU A 59 -8.893 3.841 5.351 1.00 5.05 H new ATOM 0 HG3 GLU A 59 -10.217 2.995 6.127 1.00 5.05 H new ATOM 875 N ARG A 60 -12.945 4.570 4.866 1.00 4.20 N ATOM 876 CA ARG A 60 -14.083 4.618 5.776 1.00 4.93 C ATOM 877 C ARG A 60 -15.256 3.817 5.228 1.00 5.45 C ATOM 878 O ARG A 60 -15.882 4.214 4.247 1.00 5.73 O ATOM 879 CB ARG A 60 -14.518 6.068 5.996 1.00 5.41 C ATOM 880 CG ARG A 60 -13.430 6.963 6.569 1.00 5.87 C ATOM 881 CD ARG A 60 -13.868 8.420 6.585 1.00 6.36 C ATOM 882 NE ARG A 60 -15.069 8.625 7.394 1.00 6.75 N ATOM 883 CZ ARG A 60 -16.077 9.431 7.056 1.00 7.45 C ATOM 884 NH1 ARG A 60 -16.049 10.098 5.907 1.00 7.84 N ATOM 885 NH2 ARG A 60 -17.123 9.556 7.862 1.00 8.03 N ATOM 0 H ARG A 60 -12.660 5.483 4.511 1.00 4.20 H new ATOM 0 HA ARG A 60 -13.773 4.179 6.725 1.00 4.93 H new ATOM 0 HB2 ARG A 60 -14.852 6.484 5.046 1.00 5.41 H new ATOM 0 HB3 ARG A 60 -15.376 6.081 6.669 1.00 5.41 H new ATOM 0 HG2 ARG A 60 -13.188 6.642 7.582 1.00 5.87 H new ATOM 0 HG3 ARG A 60 -12.521 6.860 5.976 1.00 5.87 H new ATOM 0 HD2 ARG A 60 -13.059 9.037 6.976 1.00 6.36 H new ATOM 0 HD3 ARG A 60 -14.058 8.752 5.564 1.00 6.36 H new ATOM 0 HE ARG A 60 -15.141 8.118 8.276 1.00 6.75 H new ATOM 0 HH11 ARG A 60 -15.253 9.995 5.277 1.00 7.84 H new ATOM 0 HH12 ARG A 60 -16.823 10.712 5.655 1.00 7.84 H new ATOM 0 HH21 ARG A 60 -17.156 9.036 8.739 1.00 8.03 H new ATOM 0 HH22 ARG A 60 -17.894 10.172 7.605 1.00 8.03 H new ATOM 899 N SER A 61 -15.538 2.686 5.852 1.00 5.94 N ATOM 900 CA SER A 61 -16.669 1.865 5.455 1.00 6.75 C ATOM 901 C SER A 61 -17.937 2.352 6.149 1.00 7.47 C ATOM 902 O SER A 61 -18.741 3.057 5.503 1.00 7.86 O ATOM 903 CB SER A 61 -16.405 0.396 5.791 1.00 7.03 C ATOM 904 OG SER A 61 -15.224 -0.067 5.153 1.00 7.20 O ATOM 905 OXT SER A 61 -18.107 2.059 7.350 1.00 7.87 O ATOM 0 H SER A 61 -15.000 2.315 6.635 1.00 5.94 H new ATOM 0 HA SER A 61 -16.805 1.951 4.377 1.00 6.75 H new ATOM 0 HB2 SER A 61 -16.310 0.277 6.870 1.00 7.03 H new ATOM 0 HB3 SER A 61 -17.254 -0.211 5.477 1.00 7.03 H new ATOM 0 HG SER A 61 -14.809 -0.766 5.700 1.00 7.20 H new TER 911 SER A 61