USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 452 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 27 CYS SG : rot -38:sc= 1.83 USER MOD Set 1.2: A 30 CYS SG : rot 44:sc= 1.2 USER MOD Set 1.3: A 33 CYS SG : rot -111:sc= 2.05 USER MOD Set 1.4: A 49 CYS SG : rot 30:sc= 0.514 USER MOD Set 2.1: A 15 CYS SG : rot -56:sc= 2.26 USER MOD Set 2.2: A 18 CYS SG : rot -131:sc= 1.31 USER MOD Set 2.3: A 21 CYS SG : rot 83:sc= -0.927! USER MOD Set 2.4: A 54 CYS SG : rot 137:sc= 0.225 USER MOD Single : A 1 GLY N :NH3+ -166:sc= 1.23 (180deg=1.18) USER MOD Single : A 5 SER OG : rot -48:sc= 0.485 USER MOD Single : A 7 GLN : amide:sc= -0.475 K(o=-0.48,f=-1.4) USER MOD Single : A 9 MET CE :methyl -164:sc= 0 (180deg=-0.409) USER MOD Single : A 11 LYS NZ :NH3+ 153:sc= -0.824 (180deg=-2.03!) USER MOD Single : A 22 GLN : amide:sc= 0.159 K(o=0.16,f=-0.72) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0.00153 USER MOD Single : A 32 THR OG1 : rot 129:sc= 0.971 USER MOD Single : A 36 GLN : amide:sc= -4.56! C(o=-4.6!,f=-13!) USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=-0.074) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot 39:sc= -3.45! USER MOD Single : A 48 LYS NZ :NH3+ 134:sc= 1.02 (180deg=-0.599) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -19.251 2.077 -11.288 1.00 17.98 N ATOM 2 CA GLY A 1 -20.127 0.911 -11.548 1.00 17.73 C ATOM 3 C GLY A 1 -21.570 1.321 -11.758 1.00 17.26 C ATOM 4 O GLY A 1 -21.923 2.481 -11.542 1.00 17.17 O ATOM 0 H1 GLY A 1 -18.256 1.792 -11.385 1.00 17.98 H new ATOM 0 H2 GLY A 1 -19.464 2.830 -11.973 1.00 17.98 H new ATOM 0 H3 GLY A 1 -19.418 2.428 -10.323 1.00 17.98 H new ATOM 0 HA2 GLY A 1 -19.770 0.378 -12.429 1.00 17.73 H new ATOM 0 HA3 GLY A 1 -20.066 0.217 -10.710 1.00 17.73 H new ATOM 10 N PRO A 2 -22.436 0.381 -12.171 1.00 17.10 N ATOM 11 CA PRO A 2 -23.849 0.665 -12.462 1.00 16.81 C ATOM 12 C PRO A 2 -24.617 1.139 -11.232 1.00 16.40 C ATOM 13 O PRO A 2 -25.615 1.846 -11.346 1.00 16.23 O ATOM 14 CB PRO A 2 -24.399 -0.683 -12.944 1.00 16.96 C ATOM 15 CG PRO A 2 -23.451 -1.701 -12.410 1.00 17.19 C ATOM 16 CD PRO A 2 -22.105 -1.036 -12.398 1.00 17.34 C ATOM 0 HA PRO A 2 -23.953 1.469 -13.190 1.00 16.81 H new ATOM 0 HB2 PRO A 2 -25.410 -0.852 -12.573 1.00 16.96 H new ATOM 0 HB3 PRO A 2 -24.448 -0.722 -14.032 1.00 16.96 H new ATOM 0 HG2 PRO A 2 -23.740 -2.018 -11.408 1.00 17.19 H new ATOM 0 HG3 PRO A 2 -23.441 -2.593 -13.036 1.00 17.19 H new ATOM 0 HD2 PRO A 2 -21.466 -1.432 -11.609 1.00 17.34 H new ATOM 0 HD3 PRO A 2 -21.575 -1.181 -13.340 1.00 17.34 H new ATOM 24 N LEU A 3 -24.145 0.748 -10.058 1.00 16.40 N ATOM 25 CA LEU A 3 -24.782 1.150 -8.811 1.00 16.19 C ATOM 26 C LEU A 3 -23.991 2.272 -8.147 1.00 15.68 C ATOM 27 O LEU A 3 -24.211 2.603 -6.981 1.00 15.79 O ATOM 28 CB LEU A 3 -24.935 -0.041 -7.850 1.00 16.65 C ATOM 29 CG LEU A 3 -23.645 -0.585 -7.215 1.00 17.01 C ATOM 30 CD1 LEU A 3 -23.985 -1.519 -6.065 1.00 17.40 C ATOM 31 CD2 LEU A 3 -22.785 -1.317 -8.238 1.00 17.47 C ATOM 0 H LEU A 3 -23.324 0.154 -9.942 1.00 16.40 H new ATOM 0 HA LEU A 3 -25.780 1.517 -9.049 1.00 16.19 H new ATOM 0 HB2 LEU A 3 -25.611 0.254 -7.048 1.00 16.65 H new ATOM 0 HB3 LEU A 3 -25.418 -0.855 -8.391 1.00 16.65 H new ATOM 0 HG LEU A 3 -23.074 0.264 -6.839 1.00 17.01 H new ATOM 0 HD11 LEU A 3 -23.065 -1.900 -5.621 1.00 17.40 H new ATOM 0 HD12 LEU A 3 -24.554 -0.975 -5.311 1.00 17.40 H new ATOM 0 HD13 LEU A 3 -24.580 -2.353 -6.437 1.00 17.40 H new ATOM 0 HD21 LEU A 3 -21.881 -1.688 -7.755 1.00 17.47 H new ATOM 0 HD22 LEU A 3 -23.346 -2.155 -8.652 1.00 17.47 H new ATOM 0 HD23 LEU A 3 -22.512 -0.632 -9.041 1.00 17.47 H new ATOM 43 N GLY A 4 -23.071 2.857 -8.900 1.00 15.28 N ATOM 44 CA GLY A 4 -22.274 3.946 -8.381 1.00 14.93 C ATOM 45 C GLY A 4 -20.804 3.603 -8.310 1.00 14.11 C ATOM 46 O GLY A 4 -20.374 2.571 -8.826 1.00 13.97 O ATOM 0 H GLY A 4 -22.863 2.595 -9.864 1.00 15.28 H new ATOM 0 HA2 GLY A 4 -22.409 4.824 -9.012 1.00 14.93 H new ATOM 0 HA3 GLY A 4 -22.631 4.211 -7.386 1.00 14.93 H new ATOM 50 N SER A 5 -20.035 4.471 -7.677 1.00 13.75 N ATOM 51 CA SER A 5 -18.607 4.261 -7.520 1.00 13.10 C ATOM 52 C SER A 5 -18.233 4.328 -6.043 1.00 12.39 C ATOM 53 O SER A 5 -17.063 4.490 -5.688 1.00 12.20 O ATOM 54 CB SER A 5 -17.832 5.316 -8.320 1.00 13.37 C ATOM 55 OG SER A 5 -16.442 5.030 -8.349 1.00 13.77 O ATOM 0 H SER A 5 -20.380 5.336 -7.260 1.00 13.75 H new ATOM 0 HA SER A 5 -18.344 3.274 -7.902 1.00 13.10 H new ATOM 0 HB2 SER A 5 -18.217 5.357 -9.339 1.00 13.37 H new ATOM 0 HB3 SER A 5 -17.993 6.300 -7.879 1.00 13.37 H new ATOM 0 HG SER A 5 -16.132 4.822 -7.443 1.00 13.77 H new ATOM 61 N GLU A 6 -19.240 4.211 -5.189 1.00 12.18 N ATOM 62 CA GLU A 6 -19.041 4.265 -3.751 1.00 11.72 C ATOM 63 C GLU A 6 -18.958 2.857 -3.172 1.00 10.78 C ATOM 64 O GLU A 6 -19.641 1.942 -3.637 1.00 10.60 O ATOM 65 CB GLU A 6 -20.187 5.043 -3.096 1.00 12.11 C ATOM 66 CG GLU A 6 -20.027 5.242 -1.599 1.00 12.47 C ATOM 67 CD GLU A 6 -18.733 5.943 -1.245 1.00 12.75 C ATOM 68 OE1 GLU A 6 -17.712 5.252 -1.064 1.00 12.91 O ATOM 69 OE2 GLU A 6 -18.729 7.186 -1.150 1.00 12.98 O ATOM 0 H GLU A 6 -20.211 4.077 -5.472 1.00 12.18 H new ATOM 0 HA GLU A 6 -18.101 4.777 -3.544 1.00 11.72 H new ATOM 0 HB2 GLU A 6 -20.269 6.019 -3.574 1.00 12.11 H new ATOM 0 HB3 GLU A 6 -21.123 4.516 -3.283 1.00 12.11 H new ATOM 0 HG2 GLU A 6 -20.867 5.824 -1.221 1.00 12.47 H new ATOM 0 HG3 GLU A 6 -20.060 4.273 -1.101 1.00 12.47 H new ATOM 76 N GLN A 7 -18.120 2.686 -2.159 1.00 10.39 N ATOM 77 CA GLN A 7 -17.939 1.390 -1.528 1.00 9.65 C ATOM 78 C GLN A 7 -18.554 1.390 -0.135 1.00 9.04 C ATOM 79 O GLN A 7 -18.379 2.336 0.633 1.00 9.07 O ATOM 80 CB GLN A 7 -16.451 1.014 -1.445 1.00 9.91 C ATOM 81 CG GLN A 7 -15.781 0.816 -2.799 1.00 10.36 C ATOM 82 CD GLN A 7 -15.464 2.121 -3.508 1.00 10.71 C ATOM 83 OE1 GLN A 7 -15.174 3.136 -2.876 1.00 10.95 O ATOM 84 NE2 GLN A 7 -15.529 2.106 -4.828 1.00 10.97 N ATOM 0 H GLN A 7 -17.554 3.433 -1.757 1.00 10.39 H new ATOM 0 HA GLN A 7 -18.445 0.645 -2.143 1.00 9.65 H new ATOM 0 HB2 GLN A 7 -15.920 1.795 -0.900 1.00 9.91 H new ATOM 0 HB3 GLN A 7 -16.351 0.096 -0.865 1.00 9.91 H new ATOM 0 HG2 GLN A 7 -14.859 0.252 -2.661 1.00 10.36 H new ATOM 0 HG3 GLN A 7 -16.431 0.214 -3.434 1.00 10.36 H new ATOM 0 HE21 GLN A 7 -15.773 1.245 -5.317 1.00 10.97 H new ATOM 0 HE22 GLN A 7 -15.335 2.956 -5.358 1.00 10.97 H new ATOM 93 N ARG A 8 -19.288 0.334 0.181 1.00 8.75 N ATOM 94 CA ARG A 8 -19.926 0.208 1.489 1.00 8.41 C ATOM 95 C ARG A 8 -19.035 -0.570 2.452 1.00 7.82 C ATOM 96 O ARG A 8 -19.266 -0.585 3.660 1.00 7.93 O ATOM 97 CB ARG A 8 -21.287 -0.479 1.353 1.00 8.81 C ATOM 98 CG ARG A 8 -21.213 -1.882 0.774 1.00 9.15 C ATOM 99 CD ARG A 8 -22.593 -2.500 0.632 1.00 9.67 C ATOM 100 NE ARG A 8 -23.261 -2.676 1.921 1.00 10.26 N ATOM 101 CZ ARG A 8 -24.568 -2.907 2.056 1.00 10.93 C ATOM 102 NH1 ARG A 8 -25.346 -2.987 0.981 1.00 11.11 N ATOM 103 NH2 ARG A 8 -25.095 -3.063 3.266 1.00 11.60 N ATOM 0 H ARG A 8 -19.459 -0.450 -0.449 1.00 8.75 H new ATOM 0 HA ARG A 8 -20.077 1.209 1.894 1.00 8.41 H new ATOM 0 HB2 ARG A 8 -21.759 -0.526 2.334 1.00 8.81 H new ATOM 0 HB3 ARG A 8 -21.930 0.132 0.719 1.00 8.81 H new ATOM 0 HG2 ARG A 8 -20.726 -1.849 -0.201 1.00 9.15 H new ATOM 0 HG3 ARG A 8 -20.597 -2.510 1.417 1.00 9.15 H new ATOM 0 HD2 ARG A 8 -23.207 -1.867 -0.009 1.00 9.67 H new ATOM 0 HD3 ARG A 8 -22.506 -3.467 0.136 1.00 9.67 H new ATOM 0 HE ARG A 8 -22.694 -2.619 2.767 1.00 10.26 H new ATOM 0 HH11 ARG A 8 -24.944 -2.872 0.051 1.00 11.11 H new ATOM 0 HH12 ARG A 8 -26.345 -3.164 1.086 1.00 11.11 H new ATOM 0 HH21 ARG A 8 -24.500 -3.006 4.093 1.00 11.60 H new ATOM 0 HH22 ARG A 8 -26.094 -3.240 3.368 1.00 11.60 H new ATOM 117 N MET A 9 -18.008 -1.200 1.908 1.00 7.48 N ATOM 118 CA MET A 9 -17.090 -2.008 2.698 1.00 7.21 C ATOM 119 C MET A 9 -15.790 -2.203 1.940 1.00 6.19 C ATOM 120 O MET A 9 -15.756 -2.886 0.915 1.00 6.29 O ATOM 121 CB MET A 9 -17.717 -3.368 3.023 1.00 8.00 C ATOM 122 CG MET A 9 -16.769 -4.336 3.716 1.00 8.69 C ATOM 123 SD MET A 9 -16.169 -3.722 5.300 1.00 9.57 S ATOM 124 CE MET A 9 -15.076 -5.057 5.784 1.00 10.21 C ATOM 0 H MET A 9 -17.786 -1.168 0.913 1.00 7.48 H new ATOM 0 HA MET A 9 -16.884 -1.488 3.634 1.00 7.21 H new ATOM 0 HB2 MET A 9 -18.589 -3.212 3.658 1.00 8.00 H new ATOM 0 HB3 MET A 9 -18.073 -3.823 2.099 1.00 8.00 H new ATOM 0 HG2 MET A 9 -17.279 -5.287 3.871 1.00 8.69 H new ATOM 0 HG3 MET A 9 -15.919 -4.533 3.063 1.00 8.69 H new ATOM 0 HE1 MET A 9 -14.849 -4.974 6.847 1.00 10.21 H new ATOM 0 HE2 MET A 9 -15.562 -6.013 5.590 1.00 10.21 H new ATOM 0 HE3 MET A 9 -14.151 -4.996 5.210 1.00 10.21 H new ATOM 134 N PHE A 10 -14.727 -1.593 2.432 1.00 5.50 N ATOM 135 CA PHE A 10 -13.428 -1.702 1.795 1.00 4.63 C ATOM 136 C PHE A 10 -12.757 -3.004 2.206 1.00 4.67 C ATOM 137 O PHE A 10 -12.142 -3.091 3.269 1.00 4.98 O ATOM 138 CB PHE A 10 -12.543 -0.508 2.160 1.00 4.51 C ATOM 139 CG PHE A 10 -13.079 0.815 1.682 1.00 4.90 C ATOM 140 CD1 PHE A 10 -12.824 1.257 0.394 1.00 5.56 C ATOM 141 CD2 PHE A 10 -13.834 1.618 2.524 1.00 5.06 C ATOM 142 CE1 PHE A 10 -13.312 2.473 -0.046 1.00 6.28 C ATOM 143 CE2 PHE A 10 -14.323 2.835 2.090 1.00 5.85 C ATOM 144 CZ PHE A 10 -14.061 3.264 0.803 1.00 6.41 C ATOM 0 H PHE A 10 -14.738 -1.016 3.273 1.00 5.50 H new ATOM 0 HA PHE A 10 -13.569 -1.701 0.714 1.00 4.63 H new ATOM 0 HB2 PHE A 10 -12.426 -0.472 3.243 1.00 4.51 H new ATOM 0 HB3 PHE A 10 -11.550 -0.661 1.737 1.00 4.51 H new ATOM 0 HD1 PHE A 10 -12.237 0.644 -0.274 1.00 5.56 H new ATOM 0 HD2 PHE A 10 -14.042 1.288 3.531 1.00 5.06 H new ATOM 0 HE1 PHE A 10 -13.108 2.804 -1.053 1.00 6.28 H new ATOM 0 HE2 PHE A 10 -14.909 3.450 2.756 1.00 5.85 H new ATOM 0 HZ PHE A 10 -14.441 4.216 0.462 1.00 6.41 H new ATOM 154 N LYS A 11 -12.883 -4.016 1.360 1.00 4.87 N ATOM 155 CA LYS A 11 -12.350 -5.337 1.657 1.00 5.41 C ATOM 156 C LYS A 11 -10.874 -5.416 1.291 1.00 5.00 C ATOM 157 O LYS A 11 -10.516 -5.992 0.264 1.00 5.52 O ATOM 158 CB LYS A 11 -13.132 -6.412 0.896 1.00 6.37 C ATOM 159 CG LYS A 11 -14.616 -6.439 1.227 1.00 7.03 C ATOM 160 CD LYS A 11 -15.344 -7.561 0.493 1.00 8.06 C ATOM 161 CE LYS A 11 -15.801 -7.147 -0.904 1.00 8.85 C ATOM 162 NZ LYS A 11 -14.668 -6.875 -1.829 1.00 9.52 N ATOM 0 H LYS A 11 -13.353 -3.946 0.457 1.00 4.87 H new ATOM 0 HA LYS A 11 -12.455 -5.512 2.728 1.00 5.41 H new ATOM 0 HB2 LYS A 11 -13.011 -6.247 -0.175 1.00 6.37 H new ATOM 0 HB3 LYS A 11 -12.701 -7.388 1.119 1.00 6.37 H new ATOM 0 HG2 LYS A 11 -14.746 -6.565 2.302 1.00 7.03 H new ATOM 0 HG3 LYS A 11 -15.064 -5.481 0.962 1.00 7.03 H new ATOM 0 HD2 LYS A 11 -14.686 -8.426 0.415 1.00 8.06 H new ATOM 0 HD3 LYS A 11 -16.210 -7.871 1.078 1.00 8.06 H new ATOM 0 HE2 LYS A 11 -16.425 -7.935 -1.325 1.00 8.85 H new ATOM 0 HE3 LYS A 11 -16.423 -6.255 -0.828 1.00 8.85 H new ATOM 0 HZ1 LYS A 11 -14.970 -7.049 -2.809 1.00 9.52 H new ATOM 0 HZ2 LYS A 11 -14.369 -5.884 -1.730 1.00 9.52 H new ATOM 0 HZ3 LYS A 11 -13.872 -7.502 -1.596 1.00 9.52 H new ATOM 176 N ARG A 12 -10.032 -4.828 2.140 1.00 4.45 N ATOM 177 CA ARG A 12 -8.588 -4.794 1.916 1.00 4.48 C ATOM 178 C ARG A 12 -8.277 -4.156 0.568 1.00 3.77 C ATOM 179 O ARG A 12 -7.602 -4.741 -0.280 1.00 4.21 O ATOM 180 CB ARG A 12 -7.982 -6.201 1.999 1.00 5.12 C ATOM 181 CG ARG A 12 -8.251 -6.911 3.320 1.00 5.85 C ATOM 182 CD ARG A 12 -7.779 -6.089 4.509 1.00 6.62 C ATOM 183 NE ARG A 12 -8.021 -6.771 5.779 1.00 7.28 N ATOM 184 CZ ARG A 12 -8.268 -6.143 6.929 1.00 8.13 C ATOM 185 NH1 ARG A 12 -8.329 -4.815 6.973 1.00 8.44 N ATOM 186 NH2 ARG A 12 -8.463 -6.844 8.038 1.00 8.89 N ATOM 0 H ARG A 12 -10.330 -4.364 2.998 1.00 4.45 H new ATOM 0 HA ARG A 12 -8.137 -4.189 2.702 1.00 4.48 H new ATOM 0 HB2 ARG A 12 -8.380 -6.806 1.185 1.00 5.12 H new ATOM 0 HB3 ARG A 12 -6.905 -6.132 1.848 1.00 5.12 H new ATOM 0 HG2 ARG A 12 -9.319 -7.109 3.416 1.00 5.85 H new ATOM 0 HG3 ARG A 12 -7.746 -7.877 3.323 1.00 5.85 H new ATOM 0 HD2 ARG A 12 -6.714 -5.882 4.406 1.00 6.62 H new ATOM 0 HD3 ARG A 12 -8.292 -5.127 4.511 1.00 6.62 H new ATOM 0 HE ARG A 12 -8.000 -7.791 5.786 1.00 7.28 H new ATOM 0 HH11 ARG A 12 -8.186 -4.269 6.123 1.00 8.44 H new ATOM 0 HH12 ARG A 12 -8.518 -4.342 7.857 1.00 8.44 H new ATOM 0 HH21 ARG A 12 -8.424 -7.863 8.011 1.00 8.89 H new ATOM 0 HH22 ARG A 12 -8.652 -6.364 8.918 1.00 8.89 H new ATOM 200 N VAL A 13 -8.787 -2.950 0.385 1.00 3.08 N ATOM 201 CA VAL A 13 -8.625 -2.217 -0.858 1.00 2.79 C ATOM 202 C VAL A 13 -8.470 -0.731 -0.543 1.00 2.20 C ATOM 203 O VAL A 13 -8.917 -0.270 0.508 1.00 2.68 O ATOM 204 CB VAL A 13 -9.835 -2.449 -1.800 1.00 3.52 C ATOM 205 CG1 VAL A 13 -11.110 -1.863 -1.212 1.00 4.24 C ATOM 206 CG2 VAL A 13 -9.570 -1.882 -3.187 1.00 4.07 C ATOM 0 H VAL A 13 -9.325 -2.452 1.094 1.00 3.08 H new ATOM 0 HA VAL A 13 -7.733 -2.577 -1.371 1.00 2.79 H new ATOM 0 HB VAL A 13 -9.973 -3.526 -1.898 1.00 3.52 H new ATOM 0 HG11 VAL A 13 -11.941 -2.041 -1.895 1.00 4.24 H new ATOM 0 HG12 VAL A 13 -11.320 -2.337 -0.253 1.00 4.24 H new ATOM 0 HG13 VAL A 13 -10.984 -0.790 -1.066 1.00 4.24 H new ATOM 0 HG21 VAL A 13 -10.436 -2.060 -3.824 1.00 4.07 H new ATOM 0 HG22 VAL A 13 -9.388 -0.810 -3.113 1.00 4.07 H new ATOM 0 HG23 VAL A 13 -8.696 -2.369 -3.618 1.00 4.07 H new ATOM 216 N GLY A 14 -7.825 0.002 -1.437 1.00 1.80 N ATOM 217 CA GLY A 14 -7.535 1.399 -1.190 1.00 1.77 C ATOM 218 C GLY A 14 -8.722 2.310 -1.439 1.00 1.79 C ATOM 219 O GLY A 14 -9.756 1.875 -1.952 1.00 2.15 O ATOM 0 H GLY A 14 -7.495 -0.349 -2.336 1.00 1.80 H new ATOM 0 HA2 GLY A 14 -7.205 1.518 -0.158 1.00 1.77 H new ATOM 0 HA3 GLY A 14 -6.707 1.710 -1.827 1.00 1.77 H new ATOM 223 N CYS A 15 -8.556 3.582 -1.081 1.00 1.51 N ATOM 224 CA CYS A 15 -9.594 4.595 -1.260 1.00 1.58 C ATOM 225 C CYS A 15 -10.026 4.713 -2.723 1.00 1.54 C ATOM 226 O CYS A 15 -11.143 5.138 -3.016 1.00 1.81 O ATOM 227 CB CYS A 15 -9.093 5.960 -0.759 1.00 1.49 C ATOM 228 SG CYS A 15 -7.741 6.685 -1.738 1.00 1.54 S ATOM 0 H CYS A 15 -7.699 3.939 -0.659 1.00 1.51 H new ATOM 0 HA CYS A 15 -10.460 4.283 -0.676 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -9.931 6.657 -0.750 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -8.758 5.852 0.273 1.00 1.49 H new ATOM 0 HG CYS A 15 -6.751 5.845 -1.800 1.00 1.54 H new ATOM 233 N GLY A 16 -9.133 4.331 -3.633 1.00 1.34 N ATOM 234 CA GLY A 16 -9.426 4.418 -5.052 1.00 1.36 C ATOM 235 C GLY A 16 -9.233 5.820 -5.591 1.00 1.23 C ATOM 236 O GLY A 16 -9.494 6.087 -6.763 1.00 1.31 O ATOM 0 H GLY A 16 -8.209 3.962 -3.411 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -8.781 3.729 -5.597 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -10.454 4.101 -5.229 1.00 1.36 H new ATOM 240 N GLU A 17 -8.756 6.714 -4.737 1.00 1.13 N ATOM 241 CA GLU A 17 -8.587 8.110 -5.110 1.00 1.11 C ATOM 242 C GLU A 17 -7.118 8.509 -5.151 1.00 0.93 C ATOM 243 O GLU A 17 -6.631 9.003 -6.167 1.00 0.95 O ATOM 244 CB GLU A 17 -9.333 9.004 -4.122 1.00 1.32 C ATOM 245 CG GLU A 17 -10.834 8.780 -4.116 1.00 1.55 C ATOM 246 CD GLU A 17 -11.524 9.496 -2.977 1.00 2.06 C ATOM 247 OE1 GLU A 17 -11.480 10.742 -2.943 1.00 2.12 O ATOM 248 OE2 GLU A 17 -12.119 8.817 -2.112 1.00 2.66 O ATOM 0 H GLU A 17 -8.479 6.497 -3.780 1.00 1.13 H new ATOM 0 HA GLU A 17 -8.998 8.238 -6.111 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -8.943 8.828 -3.119 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -9.130 10.047 -4.364 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -11.253 9.123 -5.062 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -11.038 7.712 -4.045 1.00 1.55 H new ATOM 255 N CYS A 18 -6.405 8.264 -4.061 1.00 0.84 N ATOM 256 CA CYS A 18 -5.054 8.793 -3.915 1.00 0.76 C ATOM 257 C CYS A 18 -4.036 7.959 -4.692 1.00 0.59 C ATOM 258 O CYS A 18 -4.270 6.772 -4.942 1.00 0.55 O ATOM 259 CB CYS A 18 -4.660 8.849 -2.437 1.00 0.84 C ATOM 260 SG CYS A 18 -4.021 7.289 -1.786 1.00 1.26 S ATOM 0 H CYS A 18 -6.734 7.708 -3.271 1.00 0.84 H new ATOM 0 HA CYS A 18 -5.051 9.802 -4.328 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -3.905 9.623 -2.302 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -5.530 9.146 -1.851 1.00 0.84 H new ATOM 0 HG CYS A 18 -4.618 7.009 -0.666 1.00 1.26 H new ATOM 265 N ALA A 19 -2.927 8.592 -5.072 1.00 0.62 N ATOM 266 CA ALA A 19 -1.873 7.957 -5.866 1.00 0.59 C ATOM 267 C ALA A 19 -1.512 6.565 -5.354 1.00 0.46 C ATOM 268 O ALA A 19 -1.536 5.600 -6.111 1.00 0.49 O ATOM 269 CB ALA A 19 -0.635 8.840 -5.888 1.00 0.74 C ATOM 0 H ALA A 19 -2.732 9.565 -4.837 1.00 0.62 H new ATOM 0 HA ALA A 19 -2.261 7.837 -6.878 1.00 0.59 H new ATOM 0 HB1 ALA A 19 0.144 8.360 -6.481 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -0.884 9.805 -6.329 1.00 0.74 H new ATOM 0 HB3 ALA A 19 -0.276 8.989 -4.870 1.00 0.74 H new ATOM 275 N ALA A 20 -1.195 6.473 -4.066 1.00 0.37 N ATOM 276 CA ALA A 20 -0.774 5.218 -3.444 1.00 0.32 C ATOM 277 C ALA A 20 -1.743 4.068 -3.711 1.00 0.29 C ATOM 278 O ALA A 20 -1.322 2.934 -3.921 1.00 0.35 O ATOM 279 CB ALA A 20 -0.609 5.416 -1.950 1.00 0.36 C ATOM 0 H ALA A 20 -1.222 7.264 -3.423 1.00 0.37 H new ATOM 0 HA ALA A 20 0.179 4.942 -3.895 1.00 0.32 H new ATOM 0 HB1 ALA A 20 -0.295 4.478 -1.491 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.146 6.181 -1.765 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.559 5.732 -1.518 1.00 0.36 H new ATOM 285 N CYS A 21 -3.035 4.352 -3.686 1.00 0.32 N ATOM 286 CA CYS A 21 -4.036 3.322 -3.928 1.00 0.42 C ATOM 287 C CYS A 21 -4.169 3.008 -5.423 1.00 0.47 C ATOM 288 O CYS A 21 -4.814 2.033 -5.806 1.00 0.59 O ATOM 289 CB CYS A 21 -5.376 3.725 -3.315 1.00 0.53 C ATOM 290 SG CYS A 21 -5.341 3.841 -1.507 1.00 0.64 S ATOM 0 H CYS A 21 -3.415 5.280 -3.502 1.00 0.32 H new ATOM 0 HA CYS A 21 -3.705 2.405 -3.440 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.680 4.688 -3.727 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -6.134 2.999 -3.610 1.00 0.53 H new ATOM 0 HG CYS A 21 -4.874 5.002 -1.156 1.00 0.64 H new ATOM 295 N GLN A 22 -3.563 3.840 -6.265 1.00 0.49 N ATOM 296 CA GLN A 22 -3.490 3.561 -7.696 1.00 0.62 C ATOM 297 C GLN A 22 -2.261 2.703 -7.971 1.00 0.56 C ATOM 298 O GLN A 22 -2.246 1.877 -8.882 1.00 0.63 O ATOM 299 CB GLN A 22 -3.390 4.851 -8.521 1.00 0.78 C ATOM 300 CG GLN A 22 -4.425 5.913 -8.184 1.00 0.91 C ATOM 301 CD GLN A 22 -5.855 5.423 -8.294 1.00 1.45 C ATOM 302 OE1 GLN A 22 -6.163 4.505 -9.054 1.00 2.02 O ATOM 303 NE2 GLN A 22 -6.746 6.060 -7.553 1.00 1.87 N ATOM 0 H GLN A 22 -3.116 4.712 -5.982 1.00 0.49 H new ATOM 0 HA GLN A 22 -4.402 3.040 -7.987 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -2.396 5.277 -8.382 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -3.483 4.597 -9.577 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -4.249 6.271 -7.169 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -4.289 6.765 -8.850 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -6.449 6.816 -6.936 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -7.730 5.796 -7.599 1.00 1.87 H new ATOM 312 N VAL A 23 -1.235 2.925 -7.161 1.00 0.48 N ATOM 313 CA VAL A 23 0.016 2.189 -7.255 1.00 0.48 C ATOM 314 C VAL A 23 -0.179 0.772 -6.724 1.00 0.49 C ATOM 315 O VAL A 23 -0.874 0.574 -5.734 1.00 0.85 O ATOM 316 CB VAL A 23 1.121 2.899 -6.435 1.00 0.49 C ATOM 317 CG1 VAL A 23 2.455 2.192 -6.573 1.00 0.57 C ATOM 318 CG2 VAL A 23 1.252 4.355 -6.851 1.00 0.55 C ATOM 0 H VAL A 23 -1.248 3.623 -6.418 1.00 0.48 H new ATOM 0 HA VAL A 23 0.320 2.149 -8.301 1.00 0.48 H new ATOM 0 HB VAL A 23 0.825 2.860 -5.387 1.00 0.49 H new ATOM 0 HG11 VAL A 23 3.208 2.717 -5.985 1.00 0.57 H new ATOM 0 HG12 VAL A 23 2.363 1.167 -6.213 1.00 0.57 H new ATOM 0 HG13 VAL A 23 2.755 2.183 -7.621 1.00 0.57 H new ATOM 0 HG21 VAL A 23 2.034 4.833 -6.261 1.00 0.55 H new ATOM 0 HG22 VAL A 23 1.510 4.409 -7.909 1.00 0.55 H new ATOM 0 HG23 VAL A 23 0.305 4.868 -6.682 1.00 0.55 H new ATOM 328 N THR A 24 0.410 -0.212 -7.388 1.00 0.51 N ATOM 329 CA THR A 24 0.255 -1.595 -6.965 1.00 0.58 C ATOM 330 C THR A 24 1.583 -2.206 -6.525 1.00 0.54 C ATOM 331 O THR A 24 1.617 -3.069 -5.648 1.00 0.65 O ATOM 332 CB THR A 24 -0.361 -2.456 -8.084 1.00 0.73 C ATOM 333 OG1 THR A 24 0.397 -2.312 -9.294 1.00 1.46 O ATOM 334 CG2 THR A 24 -1.805 -2.054 -8.336 1.00 1.29 C ATOM 0 H THR A 24 0.994 -0.080 -8.214 1.00 0.51 H new ATOM 0 HA THR A 24 -0.421 -1.585 -6.110 1.00 0.58 H new ATOM 0 HB THR A 24 -0.336 -3.498 -7.765 1.00 0.73 H new ATOM 0 HG1 THR A 24 -0.002 -2.865 -9.998 1.00 1.46 H new ATOM 0 HG21 THR A 24 -2.222 -2.674 -9.130 1.00 1.29 H new ATOM 0 HG22 THR A 24 -2.386 -2.193 -7.424 1.00 1.29 H new ATOM 0 HG23 THR A 24 -1.844 -1.007 -8.635 1.00 1.29 H new ATOM 342 N GLU A 25 2.673 -1.754 -7.131 1.00 0.52 N ATOM 343 CA GLU A 25 3.995 -2.276 -6.814 1.00 0.58 C ATOM 344 C GLU A 25 4.861 -1.199 -6.184 1.00 0.53 C ATOM 345 O GLU A 25 4.409 -0.081 -5.944 1.00 0.61 O ATOM 346 CB GLU A 25 4.682 -2.816 -8.072 1.00 0.75 C ATOM 347 CG GLU A 25 3.958 -3.984 -8.715 1.00 0.99 C ATOM 348 CD GLU A 25 4.699 -4.534 -9.916 1.00 1.49 C ATOM 349 OE1 GLU A 25 4.590 -3.941 -11.010 1.00 1.88 O ATOM 350 OE2 GLU A 25 5.387 -5.567 -9.777 1.00 1.72 O ATOM 0 H GLU A 25 2.667 -1.026 -7.846 1.00 0.52 H new ATOM 0 HA GLU A 25 3.869 -3.092 -6.102 1.00 0.58 H new ATOM 0 HB2 GLU A 25 4.770 -2.010 -8.801 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.695 -3.126 -7.816 1.00 0.75 H new ATOM 0 HG2 GLU A 25 3.827 -4.777 -7.978 1.00 0.99 H new ATOM 0 HG3 GLU A 25 2.961 -3.666 -9.021 1.00 0.99 H new ATOM 357 N ASP A 26 6.104 -1.546 -5.899 1.00 0.52 N ATOM 358 CA ASP A 26 7.064 -0.577 -5.397 1.00 0.58 C ATOM 359 C ASP A 26 7.375 0.457 -6.477 1.00 0.47 C ATOM 360 O ASP A 26 7.804 0.118 -7.580 1.00 0.51 O ATOM 361 CB ASP A 26 8.350 -1.267 -4.909 1.00 0.76 C ATOM 362 CG ASP A 26 9.100 -2.007 -6.001 1.00 0.85 C ATOM 363 OD1 ASP A 26 8.689 -3.131 -6.349 1.00 0.86 O ATOM 364 OD2 ASP A 26 10.096 -1.463 -6.523 1.00 1.08 O ATOM 0 H ASP A 26 6.473 -2.491 -6.006 1.00 0.52 H new ATOM 0 HA ASP A 26 6.623 -0.067 -4.541 1.00 0.58 H new ATOM 0 HB2 ASP A 26 9.010 -0.518 -4.472 1.00 0.76 H new ATOM 0 HB3 ASP A 26 8.096 -1.970 -4.116 1.00 0.76 H new ATOM 369 N CYS A 27 7.102 1.722 -6.163 1.00 0.45 N ATOM 370 CA CYS A 27 7.317 2.817 -7.103 1.00 0.51 C ATOM 371 C CYS A 27 8.790 2.940 -7.505 1.00 0.52 C ATOM 372 O CYS A 27 9.113 3.498 -8.554 1.00 0.64 O ATOM 373 CB CYS A 27 6.833 4.140 -6.505 1.00 0.60 C ATOM 374 SG CYS A 27 8.032 4.946 -5.422 1.00 0.99 S ATOM 0 H CYS A 27 6.729 2.014 -5.259 1.00 0.45 H new ATOM 0 HA CYS A 27 6.739 2.592 -7.999 1.00 0.51 H new ATOM 0 HB2 CYS A 27 6.578 4.821 -7.317 1.00 0.60 H new ATOM 0 HB3 CYS A 27 5.917 3.958 -5.943 1.00 0.60 H new ATOM 0 HG CYS A 27 8.658 4.047 -4.722 1.00 0.99 H new ATOM 379 N GLY A 28 9.677 2.429 -6.652 1.00 0.47 N ATOM 380 CA GLY A 28 11.097 2.458 -6.942 1.00 0.61 C ATOM 381 C GLY A 28 11.755 3.789 -6.626 1.00 0.70 C ATOM 382 O GLY A 28 12.885 4.026 -7.044 1.00 0.88 O ATOM 0 H GLY A 28 9.433 1.994 -5.762 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.592 1.673 -6.371 1.00 0.61 H new ATOM 0 HA3 GLY A 28 11.249 2.229 -7.997 1.00 0.61 H new ATOM 386 N ALA A 29 11.062 4.669 -5.904 1.00 0.65 N ATOM 387 CA ALA A 29 11.638 5.967 -5.559 1.00 0.81 C ATOM 388 C ALA A 29 11.454 6.344 -4.084 1.00 0.73 C ATOM 389 O ALA A 29 11.455 7.525 -3.747 1.00 0.96 O ATOM 390 CB ALA A 29 11.051 7.050 -6.447 1.00 1.05 C ATOM 0 H ALA A 29 10.118 4.511 -5.552 1.00 0.65 H new ATOM 0 HA ALA A 29 12.712 5.883 -5.727 1.00 0.81 H new ATOM 0 HB1 ALA A 29 11.487 8.013 -6.182 1.00 1.05 H new ATOM 0 HB2 ALA A 29 11.274 6.826 -7.490 1.00 1.05 H new ATOM 0 HB3 ALA A 29 9.971 7.089 -6.307 1.00 1.05 H new ATOM 396 N CYS A 30 11.298 5.364 -3.201 1.00 0.53 N ATOM 397 CA CYS A 30 11.286 5.652 -1.768 1.00 0.54 C ATOM 398 C CYS A 30 12.563 5.122 -1.150 1.00 0.47 C ATOM 399 O CYS A 30 13.042 4.067 -1.561 1.00 0.45 O ATOM 400 CB CYS A 30 10.104 5.000 -1.047 1.00 0.67 C ATOM 401 SG CYS A 30 8.485 5.330 -1.758 1.00 0.78 S ATOM 0 H CYS A 30 11.180 4.380 -3.443 1.00 0.53 H new ATOM 0 HA CYS A 30 11.198 6.733 -1.656 1.00 0.54 H new ATOM 0 HB2 CYS A 30 10.261 3.922 -1.030 1.00 0.67 H new ATOM 0 HB3 CYS A 30 10.102 5.338 -0.011 1.00 0.67 H new ATOM 0 HG CYS A 30 8.550 5.227 -3.052 1.00 0.78 H new ATOM 406 N SER A 31 13.098 5.826 -0.167 1.00 0.63 N ATOM 407 CA SER A 31 14.252 5.343 0.581 1.00 0.74 C ATOM 408 C SER A 31 14.026 3.895 1.024 1.00 0.66 C ATOM 409 O SER A 31 14.955 3.087 1.061 1.00 0.74 O ATOM 410 CB SER A 31 14.492 6.237 1.797 1.00 1.00 C ATOM 411 OG SER A 31 14.525 7.607 1.420 1.00 1.64 O ATOM 0 H SER A 31 12.752 6.737 0.134 1.00 0.63 H new ATOM 0 HA SER A 31 15.132 5.376 -0.062 1.00 0.74 H new ATOM 0 HB2 SER A 31 13.704 6.077 2.532 1.00 1.00 H new ATOM 0 HB3 SER A 31 15.433 5.964 2.274 1.00 1.00 H new ATOM 0 HG SER A 31 14.678 8.161 2.214 1.00 1.64 H new ATOM 417 N THR A 32 12.770 3.580 1.328 1.00 0.59 N ATOM 418 CA THR A 32 12.391 2.245 1.753 1.00 0.62 C ATOM 419 C THR A 32 12.248 1.276 0.568 1.00 0.56 C ATOM 420 O THR A 32 12.830 0.198 0.588 1.00 0.69 O ATOM 421 CB THR A 32 11.074 2.290 2.545 1.00 0.69 C ATOM 422 OG1 THR A 32 11.090 3.417 3.429 1.00 1.07 O ATOM 423 CG2 THR A 32 10.889 1.016 3.354 1.00 0.90 C ATOM 0 H THR A 32 11.994 4.241 1.286 1.00 0.59 H new ATOM 0 HA THR A 32 13.193 1.874 2.392 1.00 0.62 H new ATOM 0 HB THR A 32 10.246 2.379 1.842 1.00 0.69 H new ATOM 0 HG1 THR A 32 10.267 3.935 3.313 1.00 1.07 H new ATOM 0 HG21 THR A 32 9.951 1.069 3.907 1.00 0.90 H new ATOM 0 HG22 THR A 32 10.866 0.158 2.682 1.00 0.90 H new ATOM 0 HG23 THR A 32 11.717 0.906 4.054 1.00 0.90 H new ATOM 431 N CYS A 33 11.482 1.648 -0.468 1.00 0.43 N ATOM 432 CA CYS A 33 11.222 0.717 -1.574 1.00 0.53 C ATOM 433 C CYS A 33 12.436 0.547 -2.490 1.00 0.58 C ATOM 434 O CYS A 33 12.383 -0.186 -3.477 1.00 0.70 O ATOM 435 CB CYS A 33 9.966 1.094 -2.377 1.00 0.63 C ATOM 436 SG CYS A 33 10.113 2.510 -3.493 1.00 0.62 S ATOM 0 H CYS A 33 11.042 2.563 -0.563 1.00 0.43 H new ATOM 0 HA CYS A 33 11.029 -0.250 -1.111 1.00 0.53 H new ATOM 0 HB2 CYS A 33 9.664 0.227 -2.965 1.00 0.63 H new ATOM 0 HB3 CYS A 33 9.160 1.298 -1.672 1.00 0.63 H new ATOM 0 HG CYS A 33 9.397 3.496 -3.040 1.00 0.62 H new ATOM 441 N LEU A 34 13.518 1.245 -2.188 1.00 0.55 N ATOM 442 CA LEU A 34 14.793 0.964 -2.830 1.00 0.69 C ATOM 443 C LEU A 34 15.437 -0.248 -2.167 1.00 0.81 C ATOM 444 O LEU A 34 16.275 -0.926 -2.755 1.00 0.97 O ATOM 445 CB LEU A 34 15.724 2.183 -2.768 1.00 0.69 C ATOM 446 CG LEU A 34 15.621 3.149 -3.959 1.00 0.78 C ATOM 447 CD1 LEU A 34 14.179 3.498 -4.262 1.00 1.09 C ATOM 448 CD2 LEU A 34 16.411 4.417 -3.692 1.00 1.14 C ATOM 0 H LEU A 34 13.541 2.005 -1.508 1.00 0.55 H new ATOM 0 HA LEU A 34 14.618 0.743 -3.883 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.511 2.736 -1.853 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.753 1.830 -2.695 1.00 0.69 H new ATOM 0 HG LEU A 34 16.043 2.643 -4.827 1.00 0.78 H new ATOM 0 HD11 LEU A 34 14.141 4.183 -5.109 1.00 1.09 H new ATOM 0 HD12 LEU A 34 13.628 2.589 -4.505 1.00 1.09 H new ATOM 0 HD13 LEU A 34 13.729 3.974 -3.391 1.00 1.09 H new ATOM 0 HD21 LEU A 34 16.324 5.087 -4.548 1.00 1.14 H new ATOM 0 HD22 LEU A 34 16.017 4.911 -2.804 1.00 1.14 H new ATOM 0 HD23 LEU A 34 17.460 4.166 -3.533 1.00 1.14 H new ATOM 460 N LEU A 35 15.015 -0.519 -0.939 1.00 0.82 N ATOM 461 CA LEU A 35 15.514 -1.648 -0.166 1.00 1.01 C ATOM 462 C LEU A 35 14.655 -2.893 -0.384 1.00 1.17 C ATOM 463 O LEU A 35 14.594 -3.770 0.482 1.00 1.41 O ATOM 464 CB LEU A 35 15.525 -1.296 1.321 1.00 1.08 C ATOM 465 CG LEU A 35 16.318 -0.043 1.689 1.00 1.08 C ATOM 466 CD1 LEU A 35 16.127 0.296 3.156 1.00 1.26 C ATOM 467 CD2 LEU A 35 17.792 -0.236 1.382 1.00 1.20 C ATOM 0 H LEU A 35 14.315 0.039 -0.450 1.00 0.82 H new ATOM 0 HA LEU A 35 16.527 -1.864 -0.504 1.00 1.01 H new ATOM 0 HB2 LEU A 35 14.495 -1.165 1.654 1.00 1.08 H new ATOM 0 HB3 LEU A 35 15.935 -2.141 1.875 1.00 1.08 H new ATOM 0 HG LEU A 35 15.944 0.787 1.089 1.00 1.08 H new ATOM 0 HD11 LEU A 35 16.699 1.191 3.400 1.00 1.26 H new ATOM 0 HD12 LEU A 35 15.070 0.476 3.353 1.00 1.26 H new ATOM 0 HD13 LEU A 35 16.474 -0.535 3.770 1.00 1.26 H new ATOM 0 HD21 LEU A 35 18.341 0.667 1.651 1.00 1.20 H new ATOM 0 HD22 LEU A 35 18.176 -1.079 1.957 1.00 1.20 H new ATOM 0 HD23 LEU A 35 17.919 -0.435 0.318 1.00 1.20 H new ATOM 479 N GLN A 36 13.995 -2.974 -1.531 1.00 1.26 N ATOM 480 CA GLN A 36 13.153 -4.123 -1.834 1.00 1.49 C ATOM 481 C GLN A 36 14.013 -5.283 -2.297 1.00 1.78 C ATOM 482 O GLN A 36 14.458 -5.326 -3.444 1.00 2.13 O ATOM 483 CB GLN A 36 12.118 -3.803 -2.921 1.00 1.87 C ATOM 484 CG GLN A 36 11.127 -2.707 -2.558 1.00 2.28 C ATOM 485 CD GLN A 36 10.329 -2.988 -1.296 1.00 2.96 C ATOM 486 OE1 GLN A 36 9.920 -2.059 -0.598 1.00 3.43 O ATOM 487 NE2 GLN A 36 10.084 -4.254 -1.001 1.00 3.64 N ATOM 0 H GLN A 36 14.025 -2.264 -2.262 1.00 1.26 H new ATOM 0 HA GLN A 36 12.619 -4.387 -0.921 1.00 1.49 H new ATOM 0 HB2 GLN A 36 12.645 -3.510 -3.829 1.00 1.87 H new ATOM 0 HB3 GLN A 36 11.563 -4.712 -3.153 1.00 1.87 H new ATOM 0 HG2 GLN A 36 11.668 -1.769 -2.432 1.00 2.28 H new ATOM 0 HG3 GLN A 36 10.436 -2.567 -3.389 1.00 2.28 H new ATOM 0 HE21 GLN A 36 10.440 -4.996 -1.604 1.00 3.64 H new ATOM 0 HE22 GLN A 36 9.539 -4.488 -0.171 1.00 3.64 H new ATOM 496 N LEU A 37 14.270 -6.203 -1.388 1.00 2.08 N ATOM 497 CA LEU A 37 15.023 -7.402 -1.709 1.00 2.72 C ATOM 498 C LEU A 37 14.113 -8.419 -2.388 1.00 2.85 C ATOM 499 O LEU A 37 13.191 -8.948 -1.763 1.00 2.81 O ATOM 500 CB LEU A 37 15.635 -8.004 -0.443 1.00 3.31 C ATOM 501 CG LEU A 37 16.594 -7.083 0.317 1.00 3.43 C ATOM 502 CD1 LEU A 37 17.104 -7.770 1.572 1.00 4.23 C ATOM 503 CD2 LEU A 37 17.755 -6.665 -0.573 1.00 3.65 C ATOM 0 H LEU A 37 13.967 -6.143 -0.416 1.00 2.08 H new ATOM 0 HA LEU A 37 15.831 -7.137 -2.390 1.00 2.72 H new ATOM 0 HB2 LEU A 37 14.828 -8.296 0.229 1.00 3.31 H new ATOM 0 HB3 LEU A 37 16.169 -8.915 -0.714 1.00 3.31 H new ATOM 0 HG LEU A 37 16.049 -6.186 0.611 1.00 3.43 H new ATOM 0 HD11 LEU A 37 17.784 -7.103 2.101 1.00 4.23 H new ATOM 0 HD12 LEU A 37 16.262 -8.018 2.219 1.00 4.23 H new ATOM 0 HD13 LEU A 37 17.632 -8.683 1.298 1.00 4.23 H new ATOM 0 HD21 LEU A 37 18.425 -6.011 -0.014 1.00 3.65 H new ATOM 0 HD22 LEU A 37 18.301 -7.550 -0.899 1.00 3.65 H new ATOM 0 HD23 LEU A 37 17.372 -6.134 -1.444 1.00 3.65 H new ATOM 515 N PRO A 38 14.355 -8.694 -3.681 1.00 3.26 N ATOM 516 CA PRO A 38 13.524 -9.614 -4.465 1.00 3.56 C ATOM 517 C PRO A 38 13.636 -11.050 -3.969 1.00 3.97 C ATOM 518 O PRO A 38 12.725 -11.859 -4.154 1.00 4.36 O ATOM 519 CB PRO A 38 14.075 -9.485 -5.888 1.00 4.10 C ATOM 520 CG PRO A 38 15.467 -8.985 -5.718 1.00 4.28 C ATOM 521 CD PRO A 38 15.458 -8.129 -4.484 1.00 3.69 C ATOM 0 HA PRO A 38 12.464 -9.369 -4.392 1.00 3.56 H new ATOM 0 HB2 PRO A 38 14.061 -10.444 -6.405 1.00 4.10 H new ATOM 0 HB3 PRO A 38 13.477 -8.794 -6.482 1.00 4.10 H new ATOM 0 HG2 PRO A 38 16.168 -9.813 -5.612 1.00 4.28 H new ATOM 0 HG3 PRO A 38 15.783 -8.410 -6.588 1.00 4.28 H new ATOM 0 HD2 PRO A 38 16.408 -8.180 -3.953 1.00 3.69 H new ATOM 0 HD3 PRO A 38 15.283 -7.080 -4.724 1.00 3.69 H new ATOM 529 N HIS A 39 14.751 -11.359 -3.324 1.00 4.25 N ATOM 530 CA HIS A 39 14.955 -12.678 -2.748 1.00 4.85 C ATOM 531 C HIS A 39 14.368 -12.710 -1.341 1.00 4.99 C ATOM 532 O HIS A 39 15.081 -12.887 -0.352 1.00 5.36 O ATOM 533 CB HIS A 39 16.446 -13.026 -2.721 1.00 5.69 C ATOM 534 CG HIS A 39 16.727 -14.481 -2.488 1.00 6.13 C ATOM 535 ND1 HIS A 39 17.038 -15.001 -1.253 1.00 6.52 N ATOM 536 CD2 HIS A 39 16.757 -15.525 -3.349 1.00 6.61 C ATOM 537 CE1 HIS A 39 17.247 -16.298 -1.362 1.00 7.15 C ATOM 538 NE2 HIS A 39 17.082 -16.644 -2.624 1.00 7.22 N ATOM 0 H HIS A 39 15.528 -10.713 -3.187 1.00 4.25 H new ATOM 0 HA HIS A 39 14.449 -13.422 -3.362 1.00 4.85 H new ATOM 0 HB2 HIS A 39 16.896 -12.726 -3.667 1.00 5.69 H new ATOM 0 HB3 HIS A 39 16.931 -12.443 -1.938 1.00 5.69 H new ATOM 0 HD2 HIS A 39 16.561 -15.485 -4.410 1.00 6.61 H new ATOM 0 HE1 HIS A 39 17.509 -16.965 -0.554 1.00 7.15 H new ATOM 0 HE2 HIS A 39 17.180 -17.587 -2.999 1.00 7.22 H new ATOM 547 N ASP A 40 13.063 -12.504 -1.260 1.00 5.13 N ATOM 548 CA ASP A 40 12.370 -12.487 0.019 1.00 5.68 C ATOM 549 C ASP A 40 12.098 -13.911 0.481 1.00 6.06 C ATOM 550 O ASP A 40 11.596 -14.732 -0.286 1.00 6.61 O ATOM 551 CB ASP A 40 11.058 -11.711 -0.098 1.00 6.23 C ATOM 552 CG ASP A 40 10.404 -11.471 1.246 1.00 6.42 C ATOM 553 OD1 ASP A 40 9.795 -12.409 1.796 1.00 6.75 O ATOM 554 OD2 ASP A 40 10.489 -10.333 1.754 1.00 6.54 O ATOM 0 H ASP A 40 12.460 -12.346 -2.068 1.00 5.13 H new ATOM 0 HA ASP A 40 13.003 -11.991 0.755 1.00 5.68 H new ATOM 0 HB2 ASP A 40 11.248 -10.753 -0.582 1.00 6.23 H new ATOM 0 HB3 ASP A 40 10.370 -12.261 -0.740 1.00 6.23 H new ATOM 559 N VAL A 41 12.438 -14.201 1.724 1.00 6.04 N ATOM 560 CA VAL A 41 12.298 -15.548 2.261 1.00 6.55 C ATOM 561 C VAL A 41 11.416 -15.555 3.505 1.00 6.60 C ATOM 562 O VAL A 41 11.528 -16.439 4.355 1.00 6.87 O ATOM 563 CB VAL A 41 13.675 -16.161 2.604 1.00 6.94 C ATOM 564 CG1 VAL A 41 14.477 -16.424 1.336 1.00 7.39 C ATOM 565 CG2 VAL A 41 14.453 -15.249 3.546 1.00 7.00 C ATOM 0 H VAL A 41 12.815 -13.521 2.385 1.00 6.04 H new ATOM 0 HA VAL A 41 11.826 -16.153 1.487 1.00 6.55 H new ATOM 0 HB VAL A 41 13.506 -17.112 3.109 1.00 6.94 H new ATOM 0 HG11 VAL A 41 15.443 -16.855 1.599 1.00 7.39 H new ATOM 0 HG12 VAL A 41 13.931 -17.119 0.698 1.00 7.39 H new ATOM 0 HG13 VAL A 41 14.632 -15.486 0.802 1.00 7.39 H new ATOM 0 HG21 VAL A 41 15.419 -15.700 3.774 1.00 7.00 H new ATOM 0 HG22 VAL A 41 14.608 -14.281 3.070 1.00 7.00 H new ATOM 0 HG23 VAL A 41 13.889 -15.113 4.469 1.00 7.00 H new ATOM 575 N ALA A 42 10.534 -14.575 3.603 1.00 6.62 N ATOM 576 CA ALA A 42 9.666 -14.448 4.762 1.00 6.88 C ATOM 577 C ALA A 42 8.251 -14.083 4.329 1.00 6.52 C ATOM 578 O ALA A 42 7.930 -14.115 3.141 1.00 6.83 O ATOM 579 CB ALA A 42 10.224 -13.402 5.716 1.00 7.54 C ATOM 0 H ALA A 42 10.400 -13.855 2.893 1.00 6.62 H new ATOM 0 HA ALA A 42 9.626 -15.406 5.281 1.00 6.88 H new ATOM 0 HB1 ALA A 42 9.568 -13.313 6.582 1.00 7.54 H new ATOM 0 HB2 ALA A 42 11.219 -13.703 6.044 1.00 7.54 H new ATOM 0 HB3 ALA A 42 10.285 -12.440 5.206 1.00 7.54 H new ATOM 585 N SER A 43 7.405 -13.754 5.292 1.00 6.17 N ATOM 586 CA SER A 43 6.041 -13.353 5.000 1.00 6.07 C ATOM 587 C SER A 43 5.648 -12.184 5.895 1.00 5.48 C ATOM 588 O SER A 43 4.832 -12.321 6.810 1.00 5.80 O ATOM 589 CB SER A 43 5.086 -14.536 5.196 1.00 6.54 C ATOM 590 OG SER A 43 3.787 -14.241 4.705 1.00 6.99 O ATOM 0 H SER A 43 7.641 -13.757 6.284 1.00 6.17 H new ATOM 0 HA SER A 43 5.974 -13.034 3.960 1.00 6.07 H new ATOM 0 HB2 SER A 43 5.480 -15.413 4.682 1.00 6.54 H new ATOM 0 HB3 SER A 43 5.028 -14.787 6.255 1.00 6.54 H new ATOM 0 HG SER A 43 3.202 -15.015 4.843 1.00 6.99 H new ATOM 596 N GLY A 44 6.252 -11.037 5.630 1.00 4.95 N ATOM 597 CA GLY A 44 5.989 -9.853 6.411 1.00 4.63 C ATOM 598 C GLY A 44 6.861 -8.699 5.975 1.00 4.12 C ATOM 599 O GLY A 44 6.875 -8.348 4.795 1.00 4.28 O ATOM 0 H GLY A 44 6.928 -10.907 4.877 1.00 4.95 H new ATOM 0 HA2 GLY A 44 4.940 -9.576 6.312 1.00 4.63 H new ATOM 0 HA3 GLY A 44 6.164 -10.065 7.466 1.00 4.63 H new ATOM 603 N LEU A 45 7.601 -8.132 6.927 1.00 3.88 N ATOM 604 CA LEU A 45 8.516 -7.016 6.671 1.00 3.52 C ATOM 605 C LEU A 45 7.766 -5.736 6.306 1.00 3.24 C ATOM 606 O LEU A 45 7.187 -5.620 5.227 1.00 3.47 O ATOM 607 CB LEU A 45 9.537 -7.354 5.579 1.00 3.58 C ATOM 608 CG LEU A 45 10.668 -8.292 6.005 1.00 3.92 C ATOM 609 CD1 LEU A 45 10.210 -9.741 6.018 1.00 4.07 C ATOM 610 CD2 LEU A 45 11.865 -8.111 5.092 1.00 4.43 C ATOM 0 H LEU A 45 7.584 -8.433 7.901 1.00 3.88 H new ATOM 0 HA LEU A 45 9.055 -6.843 7.603 1.00 3.52 H new ATOM 0 HB2 LEU A 45 9.009 -7.807 4.740 1.00 3.58 H new ATOM 0 HB3 LEU A 45 9.976 -6.425 5.216 1.00 3.58 H new ATOM 0 HG LEU A 45 10.961 -8.034 7.023 1.00 3.92 H new ATOM 0 HD11 LEU A 45 11.037 -10.381 6.325 1.00 4.07 H new ATOM 0 HD12 LEU A 45 9.383 -9.855 6.719 1.00 4.07 H new ATOM 0 HD13 LEU A 45 9.881 -10.027 5.019 1.00 4.07 H new ATOM 0 HD21 LEU A 45 12.665 -8.783 5.403 1.00 4.43 H new ATOM 0 HD22 LEU A 45 11.578 -8.340 4.066 1.00 4.43 H new ATOM 0 HD23 LEU A 45 12.214 -7.080 5.150 1.00 4.43 H new ATOM 622 N PHE A 46 7.806 -4.765 7.205 1.00 3.04 N ATOM 623 CA PHE A 46 7.132 -3.489 6.989 1.00 2.96 C ATOM 624 C PHE A 46 8.008 -2.544 6.173 1.00 2.53 C ATOM 625 O PHE A 46 7.697 -1.361 6.021 1.00 3.04 O ATOM 626 CB PHE A 46 6.754 -2.846 8.325 1.00 3.44 C ATOM 627 CG PHE A 46 5.635 -3.551 9.036 1.00 3.69 C ATOM 628 CD1 PHE A 46 5.897 -4.651 9.840 1.00 4.21 C ATOM 629 CD2 PHE A 46 4.326 -3.118 8.907 1.00 3.82 C ATOM 630 CE1 PHE A 46 4.875 -5.306 10.497 1.00 4.80 C ATOM 631 CE2 PHE A 46 3.298 -3.769 9.563 1.00 4.37 C ATOM 632 CZ PHE A 46 3.557 -4.851 10.346 1.00 4.83 C ATOM 0 H PHE A 46 8.299 -4.834 8.095 1.00 3.04 H new ATOM 0 HA PHE A 46 6.218 -3.680 6.426 1.00 2.96 H new ATOM 0 HB2 PHE A 46 7.631 -2.830 8.972 1.00 3.44 H new ATOM 0 HB3 PHE A 46 6.467 -1.809 8.151 1.00 3.44 H new ATOM 0 HD1 PHE A 46 6.913 -4.999 9.953 1.00 4.21 H new ATOM 0 HD2 PHE A 46 4.106 -2.262 8.287 1.00 3.82 H new ATOM 0 HE1 PHE A 46 5.088 -6.161 11.122 1.00 4.80 H new ATOM 0 HE2 PHE A 46 2.283 -3.417 9.453 1.00 4.37 H new ATOM 0 HZ PHE A 46 2.749 -5.359 10.851 1.00 4.83 H new ATOM 642 N CYS A 47 9.098 -3.079 5.643 1.00 1.86 N ATOM 643 CA CYS A 47 9.996 -2.311 4.800 1.00 1.61 C ATOM 644 C CYS A 47 9.520 -2.369 3.352 1.00 1.23 C ATOM 645 O CYS A 47 9.997 -3.178 2.556 1.00 1.50 O ATOM 646 CB CYS A 47 11.425 -2.851 4.924 1.00 1.96 C ATOM 647 SG CYS A 47 11.579 -4.618 4.575 1.00 2.93 S ATOM 0 H CYS A 47 9.381 -4.049 5.784 1.00 1.86 H new ATOM 0 HA CYS A 47 9.994 -1.271 5.125 1.00 1.61 H new ATOM 0 HB2 CYS A 47 12.071 -2.299 4.241 1.00 1.96 H new ATOM 0 HB3 CYS A 47 11.789 -2.658 5.933 1.00 1.96 H new ATOM 0 HG CYS A 47 10.807 -4.932 3.577 1.00 2.93 H new ATOM 653 N LYS A 48 8.563 -1.513 3.024 1.00 0.93 N ATOM 654 CA LYS A 48 7.978 -1.498 1.694 1.00 0.80 C ATOM 655 C LYS A 48 7.714 -0.073 1.229 1.00 0.65 C ATOM 656 O LYS A 48 7.825 0.879 2.005 1.00 0.71 O ATOM 657 CB LYS A 48 6.668 -2.294 1.664 1.00 1.03 C ATOM 658 CG LYS A 48 6.853 -3.802 1.738 1.00 1.44 C ATOM 659 CD LYS A 48 5.514 -4.522 1.715 1.00 1.97 C ATOM 660 CE LYS A 48 5.687 -6.032 1.643 1.00 2.35 C ATOM 661 NZ LYS A 48 6.491 -6.561 2.773 1.00 2.76 N ATOM 0 H LYS A 48 8.175 -0.819 3.663 1.00 0.93 H new ATOM 0 HA LYS A 48 8.695 -1.964 1.018 1.00 0.80 H new ATOM 0 HB2 LYS A 48 6.043 -1.975 2.498 1.00 1.03 H new ATOM 0 HB3 LYS A 48 6.128 -2.050 0.749 1.00 1.03 H new ATOM 0 HG2 LYS A 48 7.464 -4.138 0.900 1.00 1.44 H new ATOM 0 HG3 LYS A 48 7.392 -4.061 2.649 1.00 1.44 H new ATOM 0 HD2 LYS A 48 4.946 -4.263 2.609 1.00 1.97 H new ATOM 0 HD3 LYS A 48 4.932 -4.181 0.858 1.00 1.97 H new ATOM 0 HE2 LYS A 48 4.707 -6.508 1.643 1.00 2.35 H new ATOM 0 HE3 LYS A 48 6.169 -6.296 0.702 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 6.023 -7.401 3.169 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 7.439 -6.821 2.433 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 6.575 -5.832 3.510 1.00 2.76 H new ATOM 675 N CYS A 49 7.386 0.053 -0.049 1.00 0.54 N ATOM 676 CA CYS A 49 7.069 1.333 -0.663 1.00 0.48 C ATOM 677 C CYS A 49 5.986 2.066 0.116 1.00 0.49 C ATOM 678 O CYS A 49 4.864 1.586 0.257 1.00 0.51 O ATOM 679 CB CYS A 49 6.641 1.099 -2.118 1.00 0.45 C ATOM 680 SG CYS A 49 6.300 2.596 -3.071 1.00 0.57 S ATOM 0 H CYS A 49 7.332 -0.736 -0.693 1.00 0.54 H new ATOM 0 HA CYS A 49 7.956 1.966 -0.647 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.425 0.536 -2.624 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.748 0.474 -2.121 1.00 0.45 H new ATOM 0 HG CYS A 49 7.030 3.573 -2.621 1.00 0.57 H new ATOM 685 N GLU A 50 6.338 3.245 0.610 1.00 0.56 N ATOM 686 CA GLU A 50 5.421 4.062 1.387 1.00 0.66 C ATOM 687 C GLU A 50 4.398 4.743 0.486 1.00 0.61 C ATOM 688 O GLU A 50 3.579 5.534 0.940 1.00 0.71 O ATOM 689 CB GLU A 50 6.207 5.088 2.200 1.00 0.83 C ATOM 690 CG GLU A 50 7.121 4.444 3.233 1.00 0.95 C ATOM 691 CD GLU A 50 7.999 5.442 3.953 1.00 1.45 C ATOM 692 OE1 GLU A 50 7.458 6.273 4.709 1.00 1.80 O ATOM 693 OE2 GLU A 50 9.233 5.410 3.760 1.00 1.91 O ATOM 0 H GLU A 50 7.262 3.659 0.484 1.00 0.56 H new ATOM 0 HA GLU A 50 4.872 3.418 2.074 1.00 0.66 H new ATOM 0 HB2 GLU A 50 6.804 5.701 1.524 1.00 0.83 H new ATOM 0 HB3 GLU A 50 5.510 5.757 2.705 1.00 0.83 H new ATOM 0 HG2 GLU A 50 6.514 3.910 3.964 1.00 0.95 H new ATOM 0 HG3 GLU A 50 7.751 3.704 2.740 1.00 0.95 H new ATOM 700 N ARG A 51 4.458 4.437 -0.803 1.00 0.56 N ATOM 701 CA ARG A 51 3.433 4.878 -1.731 1.00 0.61 C ATOM 702 C ARG A 51 2.448 3.745 -1.970 1.00 0.53 C ATOM 703 O ARG A 51 1.780 3.683 -2.996 1.00 0.65 O ATOM 704 CB ARG A 51 4.045 5.355 -3.045 1.00 0.74 C ATOM 705 CG ARG A 51 5.045 6.493 -2.882 1.00 0.90 C ATOM 706 CD ARG A 51 4.392 7.788 -2.401 1.00 1.18 C ATOM 707 NE ARG A 51 4.057 7.764 -0.972 1.00 1.63 N ATOM 708 CZ ARG A 51 3.934 8.859 -0.216 1.00 2.18 C ATOM 709 NH1 ARG A 51 4.104 10.061 -0.751 1.00 2.32 N ATOM 710 NH2 ARG A 51 3.629 8.750 1.072 1.00 3.10 N ATOM 0 H ARG A 51 5.205 3.886 -1.226 1.00 0.56 H new ATOM 0 HA ARG A 51 2.904 5.726 -1.295 1.00 0.61 H new ATOM 0 HB2 ARG A 51 4.542 4.514 -3.530 1.00 0.74 H new ATOM 0 HB3 ARG A 51 3.245 5.680 -3.711 1.00 0.74 H new ATOM 0 HG2 ARG A 51 5.816 6.194 -2.172 1.00 0.90 H new ATOM 0 HG3 ARG A 51 5.542 6.674 -3.835 1.00 0.90 H new ATOM 0 HD2 ARG A 51 5.065 8.623 -2.597 1.00 1.18 H new ATOM 0 HD3 ARG A 51 3.485 7.968 -2.978 1.00 1.18 H new ATOM 0 HE ARG A 51 3.909 6.857 -0.529 1.00 1.63 H new ATOM 0 HH11 ARG A 51 4.329 10.151 -1.742 1.00 2.32 H new ATOM 0 HH12 ARG A 51 4.009 10.895 -0.172 1.00 2.32 H new ATOM 0 HH21 ARG A 51 3.488 7.829 1.487 1.00 3.10 H new ATOM 0 HH22 ARG A 51 3.536 9.588 1.647 1.00 3.10 H new ATOM 724 N ARG A 52 2.408 2.824 -1.022 1.00 0.44 N ATOM 725 CA ARG A 52 1.374 1.806 -0.977 1.00 0.47 C ATOM 726 C ARG A 52 0.434 2.120 0.171 1.00 0.47 C ATOM 727 O ARG A 52 -0.665 1.581 0.280 1.00 0.63 O ATOM 728 CB ARG A 52 1.996 0.418 -0.804 1.00 0.55 C ATOM 729 CG ARG A 52 2.597 -0.139 -2.084 1.00 0.65 C ATOM 730 CD ARG A 52 1.540 -0.815 -2.947 1.00 0.85 C ATOM 731 NE ARG A 52 0.327 -0.008 -3.077 1.00 0.91 N ATOM 732 CZ ARG A 52 -0.905 -0.462 -2.834 1.00 1.41 C ATOM 733 NH1 ARG A 52 -1.093 -1.701 -2.386 1.00 1.79 N ATOM 734 NH2 ARG A 52 -1.947 0.335 -3.026 1.00 1.74 N ATOM 0 H ARG A 52 3.089 2.761 -0.265 1.00 0.44 H new ATOM 0 HA ARG A 52 0.817 1.804 -1.914 1.00 0.47 H new ATOM 0 HB2 ARG A 52 2.771 0.468 -0.040 1.00 0.55 H new ATOM 0 HB3 ARG A 52 1.234 -0.271 -0.440 1.00 0.55 H new ATOM 0 HG2 ARG A 52 3.068 0.667 -2.647 1.00 0.65 H new ATOM 0 HG3 ARG A 52 3.381 -0.856 -1.838 1.00 0.65 H new ATOM 0 HD2 ARG A 52 1.952 -1.008 -3.937 1.00 0.85 H new ATOM 0 HD3 ARG A 52 1.285 -1.782 -2.514 1.00 0.85 H new ATOM 0 HE ARG A 52 0.429 0.963 -3.372 1.00 0.91 H new ATOM 0 HH11 ARG A 52 -0.292 -2.312 -2.226 1.00 1.79 H new ATOM 0 HH12 ARG A 52 -2.038 -2.039 -2.203 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -1.805 1.289 -3.358 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -2.891 -0.006 -2.842 1.00 1.74 H new ATOM 748 N ARG A 53 0.901 3.016 1.016 1.00 0.47 N ATOM 749 CA ARG A 53 0.136 3.504 2.148 1.00 0.53 C ATOM 750 C ARG A 53 -0.689 4.710 1.728 1.00 0.44 C ATOM 751 O ARG A 53 -0.147 5.695 1.221 1.00 0.45 O ATOM 752 CB ARG A 53 1.072 3.869 3.301 1.00 0.68 C ATOM 753 CG ARG A 53 1.845 2.680 3.846 1.00 1.16 C ATOM 754 CD ARG A 53 2.821 3.093 4.932 1.00 1.17 C ATOM 755 NE ARG A 53 3.525 1.943 5.495 1.00 1.68 N ATOM 756 CZ ARG A 53 4.391 2.019 6.504 1.00 2.02 C ATOM 757 NH1 ARG A 53 4.695 3.196 7.037 1.00 1.82 N ATOM 758 NH2 ARG A 53 4.967 0.916 6.966 1.00 2.90 N ATOM 0 H ARG A 53 1.830 3.430 0.937 1.00 0.47 H new ATOM 0 HA ARG A 53 -0.538 2.718 2.490 1.00 0.53 H new ATOM 0 HB2 ARG A 53 1.777 4.627 2.961 1.00 0.68 H new ATOM 0 HB3 ARG A 53 0.488 4.315 4.107 1.00 0.68 H new ATOM 0 HG2 ARG A 53 1.147 1.944 4.245 1.00 1.16 H new ATOM 0 HG3 ARG A 53 2.388 2.196 3.034 1.00 1.16 H new ATOM 0 HD2 ARG A 53 3.545 3.797 4.522 1.00 1.17 H new ATOM 0 HD3 ARG A 53 2.284 3.614 5.725 1.00 1.17 H new ATOM 0 HE ARG A 53 3.342 1.025 5.090 1.00 1.68 H new ATOM 0 HH11 ARG A 53 4.265 4.047 6.674 1.00 1.82 H new ATOM 0 HH12 ARG A 53 5.359 3.250 7.810 1.00 1.82 H new ATOM 0 HH21 ARG A 53 4.746 0.012 6.548 1.00 2.90 H new ATOM 0 HH22 ARG A 53 5.630 0.972 7.739 1.00 2.90 H new ATOM 772 N CYS A 54 -1.995 4.606 1.916 1.00 0.46 N ATOM 773 CA CYS A 54 -2.939 5.646 1.528 1.00 0.46 C ATOM 774 C CYS A 54 -2.522 7.021 2.061 1.00 0.52 C ATOM 775 O CYS A 54 -2.238 7.178 3.248 1.00 0.69 O ATOM 776 CB CYS A 54 -4.329 5.280 2.045 1.00 0.59 C ATOM 777 SG CYS A 54 -5.655 6.298 1.375 1.00 0.64 S ATOM 0 H CYS A 54 -2.435 3.792 2.345 1.00 0.46 H new ATOM 0 HA CYS A 54 -2.950 5.710 0.440 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -4.531 4.236 1.805 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -4.334 5.364 3.132 1.00 0.59 H new ATOM 0 HG CYS A 54 -6.663 5.542 1.054 1.00 0.64 H new ATOM 782 N LEU A 55 -2.498 8.013 1.171 1.00 0.51 N ATOM 783 CA LEU A 55 -2.136 9.382 1.544 1.00 0.64 C ATOM 784 C LEU A 55 -3.272 10.054 2.304 1.00 0.78 C ATOM 785 O LEU A 55 -3.066 11.043 3.002 1.00 0.97 O ATOM 786 CB LEU A 55 -1.789 10.216 0.300 1.00 0.72 C ATOM 787 CG LEU A 55 -0.381 10.019 -0.279 1.00 0.82 C ATOM 788 CD1 LEU A 55 0.678 10.310 0.771 1.00 1.28 C ATOM 789 CD2 LEU A 55 -0.204 8.618 -0.839 1.00 1.07 C ATOM 0 H LEU A 55 -2.725 7.894 0.184 1.00 0.51 H new ATOM 0 HA LEU A 55 -1.259 9.326 2.189 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -2.515 9.986 -0.480 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -1.912 11.270 0.549 1.00 0.72 H new ATOM 0 HG LEU A 55 -0.259 10.726 -1.100 1.00 0.82 H new ATOM 0 HD11 LEU A 55 1.668 10.164 0.339 1.00 1.28 H new ATOM 0 HD12 LEU A 55 0.579 11.341 1.112 1.00 1.28 H new ATOM 0 HD13 LEU A 55 0.548 9.634 1.616 1.00 1.28 H new ATOM 0 HD21 LEU A 55 0.803 8.512 -1.241 1.00 1.07 H new ATOM 0 HD22 LEU A 55 -0.357 7.887 -0.045 1.00 1.07 H new ATOM 0 HD23 LEU A 55 -0.931 8.449 -1.633 1.00 1.07 H new ATOM 801 N ARG A 56 -4.466 9.503 2.160 1.00 0.86 N ATOM 802 CA ARG A 56 -5.641 9.988 2.850 1.00 1.10 C ATOM 803 C ARG A 56 -6.427 8.793 3.338 1.00 1.27 C ATOM 804 O ARG A 56 -7.500 8.507 2.823 1.00 1.87 O ATOM 805 CB ARG A 56 -6.525 10.833 1.930 1.00 1.24 C ATOM 806 CG ARG A 56 -5.887 12.128 1.456 1.00 1.28 C ATOM 807 CD ARG A 56 -6.900 13.021 0.756 1.00 1.54 C ATOM 808 NE ARG A 56 -7.402 12.429 -0.488 1.00 1.89 N ATOM 809 CZ ARG A 56 -8.691 12.181 -0.737 1.00 2.58 C ATOM 810 NH1 ARG A 56 -9.614 12.442 0.181 1.00 2.98 N ATOM 811 NH2 ARG A 56 -9.055 11.669 -1.910 1.00 3.38 N ATOM 0 H ARG A 56 -4.644 8.701 1.556 1.00 0.86 H new ATOM 0 HA ARG A 56 -5.327 10.619 3.681 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -6.796 10.236 1.059 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -7.451 11.070 2.454 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -5.459 12.658 2.307 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -5.066 11.903 0.775 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -7.737 13.212 1.428 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -6.440 13.985 0.537 1.00 1.54 H new ATOM 0 HE ARG A 56 -6.723 12.191 -1.211 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -9.341 12.834 1.082 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -10.597 12.251 -0.015 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -8.350 11.466 -2.619 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -10.039 11.480 -2.100 1.00 3.38 H new ATOM 825 N ILE A 57 -5.845 8.076 4.293 1.00 1.08 N ATOM 826 CA ILE A 57 -6.425 6.835 4.809 1.00 1.25 C ATOM 827 C ILE A 57 -7.892 7.019 5.192 1.00 1.56 C ATOM 828 O ILE A 57 -8.209 7.580 6.247 1.00 1.90 O ATOM 829 CB ILE A 57 -5.651 6.315 6.038 1.00 1.42 C ATOM 830 CG1 ILE A 57 -4.143 6.315 5.765 1.00 1.57 C ATOM 831 CG2 ILE A 57 -6.125 4.910 6.389 1.00 1.61 C ATOM 832 CD1 ILE A 57 -3.305 5.974 6.977 1.00 2.03 C ATOM 0 H ILE A 57 -4.961 8.335 4.732 1.00 1.08 H new ATOM 0 HA ILE A 57 -6.353 6.104 4.004 1.00 1.25 H new ATOM 0 HB ILE A 57 -5.845 6.978 6.881 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -3.926 5.599 4.972 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -3.850 7.298 5.396 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -5.575 4.547 7.258 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -7.191 4.932 6.617 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -5.948 4.245 5.544 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -2.249 5.994 6.707 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -3.491 6.703 7.765 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -3.570 4.979 7.334 1.00 2.03 H new ATOM 844 N VAL A 58 -8.774 6.550 4.321 1.00 1.83 N ATOM 845 CA VAL A 58 -10.211 6.664 4.528 1.00 2.29 C ATOM 846 C VAL A 58 -10.922 5.372 4.136 1.00 2.61 C ATOM 847 O VAL A 58 -12.152 5.317 4.091 1.00 3.10 O ATOM 848 CB VAL A 58 -10.817 7.835 3.719 1.00 2.90 C ATOM 849 CG1 VAL A 58 -10.381 9.174 4.291 1.00 3.34 C ATOM 850 CG2 VAL A 58 -10.432 7.736 2.248 1.00 3.59 C ATOM 0 H VAL A 58 -8.515 6.081 3.453 1.00 1.83 H new ATOM 0 HA VAL A 58 -10.360 6.858 5.590 1.00 2.29 H new ATOM 0 HB VAL A 58 -11.902 7.766 3.796 1.00 2.90 H new ATOM 0 HG11 VAL A 58 -10.821 9.981 3.704 1.00 3.34 H new ATOM 0 HG12 VAL A 58 -10.715 9.254 5.325 1.00 3.34 H new ATOM 0 HG13 VAL A 58 -9.294 9.249 4.254 1.00 3.34 H new ATOM 0 HG21 VAL A 58 -10.870 8.570 1.700 1.00 3.59 H new ATOM 0 HG22 VAL A 58 -9.347 7.769 2.153 1.00 3.59 H new ATOM 0 HG23 VAL A 58 -10.804 6.797 1.837 1.00 3.59 H new ATOM 860 N GLU A 59 -10.145 4.333 3.854 1.00 2.90 N ATOM 861 CA GLU A 59 -10.699 3.049 3.451 1.00 3.62 C ATOM 862 C GLU A 59 -10.592 2.039 4.593 1.00 3.99 C ATOM 863 O GLU A 59 -10.207 0.882 4.395 1.00 4.50 O ATOM 864 CB GLU A 59 -9.995 2.518 2.191 1.00 4.22 C ATOM 865 CG GLU A 59 -8.499 2.273 2.351 1.00 5.05 C ATOM 866 CD GLU A 59 -7.665 3.531 2.240 1.00 5.92 C ATOM 867 OE1 GLU A 59 -7.527 4.244 3.253 1.00 6.32 O ATOM 868 OE2 GLU A 59 -7.129 3.796 1.139 1.00 6.43 O ATOM 0 H GLU A 59 -9.126 4.356 3.898 1.00 2.90 H new ATOM 0 HA GLU A 59 -11.753 3.193 3.213 1.00 3.62 H new ATOM 0 HB2 GLU A 59 -10.472 1.585 1.891 1.00 4.22 H new ATOM 0 HB3 GLU A 59 -10.148 3.229 1.379 1.00 4.22 H new ATOM 0 HG2 GLU A 59 -8.317 1.810 3.321 1.00 5.05 H new ATOM 0 HG3 GLU A 59 -8.172 1.562 1.592 1.00 5.05 H new ATOM 875 N ARG A 60 -10.955 2.479 5.789 1.00 4.20 N ATOM 876 CA ARG A 60 -10.832 1.654 6.982 1.00 4.93 C ATOM 877 C ARG A 60 -11.995 0.664 7.083 1.00 5.45 C ATOM 878 O ARG A 60 -12.831 0.761 7.982 1.00 5.73 O ATOM 879 CB ARG A 60 -10.776 2.545 8.224 1.00 5.41 C ATOM 880 CG ARG A 60 -10.333 1.824 9.485 1.00 5.87 C ATOM 881 CD ARG A 60 -10.359 2.755 10.682 1.00 6.36 C ATOM 882 NE ARG A 60 -9.781 2.139 11.876 1.00 6.75 N ATOM 883 CZ ARG A 60 -9.864 2.665 13.096 1.00 7.45 C ATOM 884 NH1 ARG A 60 -10.540 3.788 13.293 1.00 7.84 N ATOM 885 NH2 ARG A 60 -9.269 2.068 14.121 1.00 8.03 N ATOM 0 H ARG A 60 -11.339 3.408 5.959 1.00 4.20 H new ATOM 0 HA ARG A 60 -9.908 1.079 6.915 1.00 4.93 H new ATOM 0 HB2 ARG A 60 -10.094 3.373 8.033 1.00 5.41 H new ATOM 0 HB3 ARG A 60 -11.762 2.977 8.393 1.00 5.41 H new ATOM 0 HG2 ARG A 60 -10.986 0.971 9.669 1.00 5.87 H new ATOM 0 HG3 ARG A 60 -9.326 1.430 9.348 1.00 5.87 H new ATOM 0 HD2 ARG A 60 -9.810 3.666 10.443 1.00 6.36 H new ATOM 0 HD3 ARG A 60 -11.388 3.049 10.889 1.00 6.36 H new ATOM 0 HE ARG A 60 -9.285 1.254 11.767 1.00 6.75 H new ATOM 0 HH11 ARG A 60 -10.998 4.252 12.509 1.00 7.84 H new ATOM 0 HH12 ARG A 60 -10.602 4.189 14.229 1.00 7.84 H new ATOM 0 HH21 ARG A 60 -8.747 1.204 13.975 1.00 8.03 H new ATOM 0 HH22 ARG A 60 -9.334 2.473 15.055 1.00 8.03 H new ATOM 899 N SER A 61 -12.035 -0.274 6.138 1.00 5.94 N ATOM 900 CA SER A 61 -13.052 -1.321 6.102 1.00 6.75 C ATOM 901 C SER A 61 -14.461 -0.728 5.997 1.00 7.47 C ATOM 902 O SER A 61 -14.872 -0.363 4.874 1.00 7.86 O ATOM 903 CB SER A 61 -12.930 -2.215 7.341 1.00 7.03 C ATOM 904 OG SER A 61 -11.622 -2.763 7.449 1.00 7.20 O ATOM 905 OXT SER A 61 -15.159 -0.640 7.032 1.00 7.87 O ATOM 0 H SER A 61 -11.361 -0.328 5.374 1.00 5.94 H new ATOM 0 HA SER A 61 -12.885 -1.927 5.212 1.00 6.75 H new ATOM 0 HB2 SER A 61 -13.160 -1.636 8.235 1.00 7.03 H new ATOM 0 HB3 SER A 61 -13.662 -3.021 7.286 1.00 7.03 H new ATOM 0 HG SER A 61 -11.569 -3.328 8.248 1.00 7.20 H new TER 911 SER A 61