USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=18 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 -43:sc= 1.7 USER MOD Set 1.2: A 30 CYS SG : rot 47:sc= 2.11 USER MOD Set 1.3: A 33 CYS SG : rot -109:sc= 1.63 USER MOD Set 1.4: A 49 CYS SG : rot 23:sc= -0.0722 USER MOD Set 2.1: A 15 CYS SG : rot -41:sc= 1.92 USER MOD Set 2.2: A 18 CYS SG : rot -126:sc= 0.112 USER MOD Set 2.3: A 21 CYS SG : rot -113:sc= 2.26 USER MOD Set 2.4: A 54 CYS SG : rot 91:sc= -1.76 USER MOD Set 3.1: A 9 MET CE :methyl 152:sc= 0 (180deg=0) USER MOD Set 3.2: A 22 GLN : amide:sc= 0.619 K(o=0.62,f=-0.35) USER MOD Single : A 1 GLY N :NH3+ -118:sc= 0.0958 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.173 K(o=-0.17,f=-0.77) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=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 155:sc= 0.148 USER MOD Single : A 36 GLN : amide:sc= -1.09 K(o=-1.1,f=0.34) USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 43 SER OG : rot -62:sc= 0.0914 USER MOD Single : A 47 CYS SG : rot -1:sc= 0.111 USER MOD Single : A 48 LYS NZ :NH3+ 167:sc=-0.00343 (180deg=-0.139) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.922 -17.196 -20.414 1.00 17.98 N ATOM 2 CA GLY A 1 -10.118 -17.575 -19.626 1.00 17.73 C ATOM 3 C GLY A 1 -10.816 -16.366 -19.039 1.00 17.26 C ATOM 4 O GLY A 1 -10.298 -15.250 -19.121 1.00 17.17 O ATOM 0 H1 GLY A 1 -9.052 -17.488 -21.404 1.00 17.98 H new ATOM 0 H2 GLY A 1 -8.790 -16.165 -20.371 1.00 17.98 H new ATOM 0 H3 GLY A 1 -8.083 -17.669 -20.021 1.00 17.98 H new ATOM 0 HA2 GLY A 1 -10.814 -18.122 -20.263 1.00 17.73 H new ATOM 0 HA3 GLY A 1 -9.824 -18.250 -18.822 1.00 17.73 H new ATOM 10 N PRO A 2 -12.012 -16.552 -18.459 1.00 17.10 N ATOM 11 CA PRO A 2 -12.759 -15.469 -17.811 1.00 16.81 C ATOM 12 C PRO A 2 -12.027 -14.917 -16.590 1.00 16.40 C ATOM 13 O PRO A 2 -11.342 -15.660 -15.877 1.00 16.23 O ATOM 14 CB PRO A 2 -14.077 -16.129 -17.386 1.00 16.96 C ATOM 15 CG PRO A 2 -14.157 -17.394 -18.172 1.00 17.19 C ATOM 16 CD PRO A 2 -12.741 -17.829 -18.406 1.00 17.34 C ATOM 0 HA PRO A 2 -12.895 -14.619 -18.480 1.00 16.81 H new ATOM 0 HB2 PRO A 2 -14.088 -16.330 -16.315 1.00 16.96 H new ATOM 0 HB3 PRO A 2 -14.927 -15.481 -17.597 1.00 16.96 H new ATOM 0 HG2 PRO A 2 -14.714 -18.157 -17.627 1.00 17.19 H new ATOM 0 HG3 PRO A 2 -14.677 -17.234 -19.117 1.00 17.19 H new ATOM 0 HD2 PRO A 2 -12.377 -18.470 -17.603 1.00 17.34 H new ATOM 0 HD3 PRO A 2 -12.639 -18.392 -19.334 1.00 17.34 H new ATOM 24 N LEU A 3 -12.185 -13.613 -16.357 1.00 16.40 N ATOM 25 CA LEU A 3 -11.522 -12.919 -15.252 1.00 16.19 C ATOM 26 C LEU A 3 -10.004 -13.022 -15.393 1.00 15.68 C ATOM 27 O LEU A 3 -9.276 -13.077 -14.403 1.00 15.79 O ATOM 28 CB LEU A 3 -11.965 -13.467 -13.881 1.00 16.65 C ATOM 29 CG LEU A 3 -13.418 -13.182 -13.462 1.00 17.01 C ATOM 30 CD1 LEU A 3 -13.765 -11.717 -13.659 1.00 17.40 C ATOM 31 CD2 LEU A 3 -14.396 -14.073 -14.212 1.00 17.47 C ATOM 0 H LEU A 3 -12.776 -13.009 -16.928 1.00 16.40 H new ATOM 0 HA LEU A 3 -11.818 -11.871 -15.301 1.00 16.19 H new ATOM 0 HB2 LEU A 3 -11.816 -14.547 -13.881 1.00 16.65 H new ATOM 0 HB3 LEU A 3 -11.304 -13.054 -13.119 1.00 16.65 H new ATOM 0 HG LEU A 3 -13.504 -13.412 -12.400 1.00 17.01 H new ATOM 0 HD11 LEU A 3 -14.797 -11.544 -13.355 1.00 17.40 H new ATOM 0 HD12 LEU A 3 -13.100 -11.101 -13.054 1.00 17.40 H new ATOM 0 HD13 LEU A 3 -13.647 -11.453 -14.710 1.00 17.40 H new ATOM 0 HD21 LEU A 3 -15.413 -13.846 -13.893 1.00 17.47 H new ATOM 0 HD22 LEU A 3 -14.303 -13.894 -15.283 1.00 17.47 H new ATOM 0 HD23 LEU A 3 -14.173 -15.118 -13.998 1.00 17.47 H new ATOM 43 N GLY A 4 -9.537 -13.052 -16.634 1.00 15.28 N ATOM 44 CA GLY A 4 -8.118 -13.184 -16.890 1.00 14.93 C ATOM 45 C GLY A 4 -7.478 -11.870 -17.278 1.00 14.11 C ATOM 46 O GLY A 4 -6.312 -11.620 -16.967 1.00 13.97 O ATOM 0 H GLY A 4 -10.118 -12.987 -17.470 1.00 15.28 H new ATOM 0 HA2 GLY A 4 -7.626 -13.576 -16.000 1.00 14.93 H new ATOM 0 HA3 GLY A 4 -7.961 -13.911 -17.687 1.00 14.93 H new ATOM 50 N SER A 5 -8.239 -11.027 -17.955 1.00 13.75 N ATOM 51 CA SER A 5 -7.744 -9.730 -18.384 1.00 13.10 C ATOM 52 C SER A 5 -8.744 -8.637 -18.028 1.00 12.39 C ATOM 53 O SER A 5 -9.031 -7.748 -18.830 1.00 12.20 O ATOM 54 CB SER A 5 -7.471 -9.736 -19.890 1.00 13.37 C ATOM 55 OG SER A 5 -6.531 -10.745 -20.232 1.00 13.77 O ATOM 0 H SER A 5 -9.205 -11.218 -18.220 1.00 13.75 H new ATOM 0 HA SER A 5 -6.808 -9.525 -17.864 1.00 13.10 H new ATOM 0 HB2 SER A 5 -8.402 -9.903 -20.432 1.00 13.37 H new ATOM 0 HB3 SER A 5 -7.093 -8.762 -20.199 1.00 13.37 H new ATOM 0 HG SER A 5 -6.373 -10.731 -21.199 1.00 13.77 H new ATOM 61 N GLU A 6 -9.283 -8.723 -16.824 1.00 12.18 N ATOM 62 CA GLU A 6 -10.215 -7.726 -16.334 1.00 11.72 C ATOM 63 C GLU A 6 -9.476 -6.713 -15.472 1.00 10.78 C ATOM 64 O GLU A 6 -9.062 -7.023 -14.352 1.00 10.60 O ATOM 65 CB GLU A 6 -11.332 -8.390 -15.526 1.00 12.11 C ATOM 66 CG GLU A 6 -12.349 -7.406 -14.971 1.00 12.47 C ATOM 67 CD GLU A 6 -13.431 -8.086 -14.160 1.00 12.75 C ATOM 68 OE1 GLU A 6 -13.182 -8.396 -12.976 1.00 12.91 O ATOM 69 OE2 GLU A 6 -14.532 -8.313 -14.702 1.00 12.98 O ATOM 0 H GLU A 6 -9.089 -9.478 -16.166 1.00 12.18 H new ATOM 0 HA GLU A 6 -10.663 -7.213 -17.185 1.00 11.72 H new ATOM 0 HB2 GLU A 6 -11.846 -9.113 -16.159 1.00 12.11 H new ATOM 0 HB3 GLU A 6 -10.890 -8.947 -14.700 1.00 12.11 H new ATOM 0 HG2 GLU A 6 -11.838 -6.673 -14.346 1.00 12.47 H new ATOM 0 HG3 GLU A 6 -12.807 -6.858 -15.795 1.00 12.47 H new ATOM 76 N GLN A 7 -9.297 -5.514 -16.000 1.00 10.39 N ATOM 77 CA GLN A 7 -8.600 -4.470 -15.273 1.00 9.65 C ATOM 78 C GLN A 7 -9.448 -3.997 -14.103 1.00 9.04 C ATOM 79 O GLN A 7 -10.592 -3.572 -14.278 1.00 9.07 O ATOM 80 CB GLN A 7 -8.262 -3.296 -16.195 1.00 9.91 C ATOM 81 CG GLN A 7 -7.393 -2.238 -15.531 1.00 10.36 C ATOM 82 CD GLN A 7 -6.086 -2.799 -14.999 1.00 10.71 C ATOM 83 OE1 GLN A 7 -5.533 -3.760 -15.542 1.00 10.95 O ATOM 84 NE2 GLN A 7 -5.590 -2.212 -13.922 1.00 10.97 N ATOM 0 H GLN A 7 -9.624 -5.241 -16.927 1.00 10.39 H new ATOM 0 HA GLN A 7 -7.665 -4.880 -14.891 1.00 9.65 H new ATOM 0 HB2 GLN A 7 -7.749 -3.674 -17.080 1.00 9.91 H new ATOM 0 HB3 GLN A 7 -9.188 -2.833 -16.536 1.00 9.91 H new ATOM 0 HG2 GLN A 7 -7.178 -1.447 -16.250 1.00 10.36 H new ATOM 0 HG3 GLN A 7 -7.947 -1.781 -14.711 1.00 10.36 H new ATOM 0 HE21 GLN A 7 -6.077 -1.420 -13.503 1.00 10.97 H new ATOM 0 HE22 GLN A 7 -4.720 -2.551 -13.511 1.00 10.97 H new ATOM 93 N ARG A 8 -8.897 -4.095 -12.909 1.00 8.75 N ATOM 94 CA ARG A 8 -9.615 -3.714 -11.707 1.00 8.41 C ATOM 95 C ARG A 8 -9.044 -2.427 -11.131 1.00 7.82 C ATOM 96 O ARG A 8 -8.161 -1.808 -11.727 1.00 7.93 O ATOM 97 CB ARG A 8 -9.547 -4.839 -10.671 1.00 8.81 C ATOM 98 CG ARG A 8 -10.234 -6.130 -11.108 1.00 9.15 C ATOM 99 CD ARG A 8 -11.743 -5.962 -11.242 1.00 9.67 C ATOM 100 NE ARG A 8 -12.120 -5.108 -12.371 1.00 10.26 N ATOM 101 CZ ARG A 8 -13.300 -4.502 -12.491 1.00 10.93 C ATOM 102 NH1 ARG A 8 -14.211 -4.611 -11.532 1.00 11.11 N ATOM 103 NH2 ARG A 8 -13.561 -3.769 -13.567 1.00 11.60 N ATOM 0 H ARG A 8 -7.950 -4.437 -12.744 1.00 8.75 H new ATOM 0 HA ARG A 8 -10.660 -3.541 -11.966 1.00 8.41 H new ATOM 0 HB2 ARG A 8 -8.501 -5.053 -10.451 1.00 8.81 H new ATOM 0 HB3 ARG A 8 -10.004 -4.493 -9.744 1.00 8.81 H new ATOM 0 HG2 ARG A 8 -9.820 -6.455 -12.063 1.00 9.15 H new ATOM 0 HG3 ARG A 8 -10.020 -6.916 -10.384 1.00 9.15 H new ATOM 0 HD2 ARG A 8 -12.204 -6.942 -11.364 1.00 9.67 H new ATOM 0 HD3 ARG A 8 -12.140 -5.535 -10.321 1.00 9.67 H new ATOM 0 HE ARG A 8 -11.434 -4.968 -13.113 1.00 10.26 H new ATOM 0 HH11 ARG A 8 -14.009 -5.161 -10.697 1.00 11.11 H new ATOM 0 HH12 ARG A 8 -15.113 -4.145 -11.630 1.00 11.11 H new ATOM 0 HH21 ARG A 8 -12.858 -3.671 -14.300 1.00 11.60 H new ATOM 0 HH22 ARG A 8 -14.464 -3.304 -13.661 1.00 11.60 H new ATOM 117 N MET A 9 -9.545 -2.035 -9.974 1.00 7.48 N ATOM 118 CA MET A 9 -9.109 -0.814 -9.322 1.00 7.21 C ATOM 119 C MET A 9 -9.420 -0.877 -7.839 1.00 6.19 C ATOM 120 O MET A 9 -10.551 -1.160 -7.444 1.00 6.29 O ATOM 121 CB MET A 9 -9.795 0.409 -9.943 1.00 8.00 C ATOM 122 CG MET A 9 -9.533 1.703 -9.185 1.00 8.69 C ATOM 123 SD MET A 9 -10.431 3.112 -9.865 1.00 9.57 S ATOM 124 CE MET A 9 -10.070 4.361 -8.633 1.00 10.21 C ATOM 0 H MET A 9 -10.261 -2.550 -9.462 1.00 7.48 H new ATOM 0 HA MET A 9 -8.032 -0.717 -9.462 1.00 7.21 H new ATOM 0 HB2 MET A 9 -9.453 0.524 -10.972 1.00 8.00 H new ATOM 0 HB3 MET A 9 -10.870 0.232 -9.982 1.00 8.00 H new ATOM 0 HG2 MET A 9 -9.815 1.569 -8.141 1.00 8.69 H new ATOM 0 HG3 MET A 9 -8.464 1.918 -9.202 1.00 8.69 H new ATOM 0 HE1 MET A 9 -10.098 5.347 -9.096 1.00 10.21 H new ATOM 0 HE2 MET A 9 -10.813 4.312 -7.837 1.00 10.21 H new ATOM 0 HE3 MET A 9 -9.079 4.184 -8.215 1.00 10.21 H new ATOM 134 N PHE A 10 -8.411 -0.621 -7.023 1.00 5.50 N ATOM 135 CA PHE A 10 -8.588 -0.604 -5.585 1.00 4.63 C ATOM 136 C PHE A 10 -9.237 0.705 -5.163 1.00 4.67 C ATOM 137 O PHE A 10 -8.558 1.677 -4.838 1.00 4.98 O ATOM 138 CB PHE A 10 -7.245 -0.788 -4.875 1.00 4.51 C ATOM 139 CG PHE A 10 -6.583 -2.106 -5.170 1.00 4.90 C ATOM 140 CD1 PHE A 10 -6.953 -3.252 -4.482 1.00 5.56 C ATOM 141 CD2 PHE A 10 -5.590 -2.201 -6.133 1.00 5.06 C ATOM 142 CE1 PHE A 10 -6.347 -4.465 -4.750 1.00 6.28 C ATOM 143 CE2 PHE A 10 -4.981 -3.412 -6.404 1.00 5.85 C ATOM 144 CZ PHE A 10 -5.359 -4.545 -5.712 1.00 6.41 C ATOM 0 H PHE A 10 -7.460 -0.422 -7.335 1.00 5.50 H new ATOM 0 HA PHE A 10 -9.238 -1.431 -5.300 1.00 4.63 H new ATOM 0 HB2 PHE A 10 -6.575 0.020 -5.169 1.00 4.51 H new ATOM 0 HB3 PHE A 10 -7.397 -0.700 -3.799 1.00 4.51 H new ATOM 0 HD1 PHE A 10 -7.724 -3.196 -3.728 1.00 5.56 H new ATOM 0 HD2 PHE A 10 -5.289 -1.318 -6.678 1.00 5.06 H new ATOM 0 HE1 PHE A 10 -6.646 -5.350 -4.208 1.00 6.28 H new ATOM 0 HE2 PHE A 10 -4.209 -3.472 -7.157 1.00 5.85 H new ATOM 0 HZ PHE A 10 -4.883 -5.492 -5.922 1.00 6.41 H new ATOM 154 N LYS A 11 -10.562 0.719 -5.186 1.00 4.87 N ATOM 155 CA LYS A 11 -11.328 1.908 -4.840 1.00 5.41 C ATOM 156 C LYS A 11 -11.549 1.983 -3.331 1.00 5.00 C ATOM 157 O LYS A 11 -12.475 2.641 -2.855 1.00 5.52 O ATOM 158 CB LYS A 11 -12.667 1.910 -5.586 1.00 6.37 C ATOM 159 CG LYS A 11 -13.511 0.673 -5.326 1.00 7.03 C ATOM 160 CD LYS A 11 -14.773 0.655 -6.176 1.00 8.06 C ATOM 161 CE LYS A 11 -15.699 1.816 -5.848 1.00 8.85 C ATOM 162 NZ LYS A 11 -16.954 1.758 -6.640 1.00 9.52 N ATOM 0 H LYS A 11 -11.133 -0.086 -5.443 1.00 4.87 H new ATOM 0 HA LYS A 11 -10.762 2.789 -5.143 1.00 5.41 H new ATOM 0 HB2 LYS A 11 -13.234 2.794 -5.295 1.00 6.37 H new ATOM 0 HB3 LYS A 11 -12.477 1.991 -6.656 1.00 6.37 H new ATOM 0 HG2 LYS A 11 -12.921 -0.219 -5.535 1.00 7.03 H new ATOM 0 HG3 LYS A 11 -13.784 0.635 -4.271 1.00 7.03 H new ATOM 0 HD2 LYS A 11 -14.500 0.696 -7.231 1.00 8.06 H new ATOM 0 HD3 LYS A 11 -15.302 -0.285 -6.020 1.00 8.06 H new ATOM 0 HE2 LYS A 11 -15.939 1.801 -4.785 1.00 8.85 H new ATOM 0 HE3 LYS A 11 -15.187 2.757 -6.046 1.00 8.85 H new ATOM 0 HZ1 LYS A 11 -17.560 2.565 -6.390 1.00 9.52 H new ATOM 0 HZ2 LYS A 11 -16.727 1.797 -7.654 1.00 9.52 H new ATOM 0 HZ3 LYS A 11 -17.455 0.871 -6.432 1.00 9.52 H new ATOM 176 N ARG A 12 -10.678 1.308 -2.594 1.00 4.45 N ATOM 177 CA ARG A 12 -10.712 1.303 -1.139 1.00 4.48 C ATOM 178 C ARG A 12 -9.272 1.288 -0.618 1.00 3.77 C ATOM 179 O ARG A 12 -8.448 2.077 -1.082 1.00 4.21 O ATOM 180 CB ARG A 12 -11.489 0.085 -0.619 1.00 5.12 C ATOM 181 CG ARG A 12 -12.927 0.010 -1.098 1.00 5.85 C ATOM 182 CD ARG A 12 -13.661 -1.142 -0.439 1.00 6.62 C ATOM 183 NE ARG A 12 -13.579 -1.069 1.019 1.00 7.28 N ATOM 184 CZ ARG A 12 -13.877 -2.073 1.837 1.00 8.13 C ATOM 185 NH1 ARG A 12 -14.301 -3.232 1.348 1.00 8.44 N ATOM 186 NH2 ARG A 12 -13.755 -1.910 3.148 1.00 8.89 N ATOM 0 H ARG A 12 -9.925 0.746 -2.991 1.00 4.45 H new ATOM 0 HA ARG A 12 -11.223 2.196 -0.781 1.00 4.48 H new ATOM 0 HB2 ARG A 12 -10.968 -0.822 -0.927 1.00 5.12 H new ATOM 0 HB3 ARG A 12 -11.482 0.103 0.471 1.00 5.12 H new ATOM 0 HG2 ARG A 12 -13.438 0.947 -0.874 1.00 5.85 H new ATOM 0 HG3 ARG A 12 -12.947 -0.113 -2.181 1.00 5.85 H new ATOM 0 HD2 ARG A 12 -14.707 -1.131 -0.746 1.00 6.62 H new ATOM 0 HD3 ARG A 12 -13.238 -2.087 -0.781 1.00 6.62 H new ATOM 0 HE ARG A 12 -13.273 -0.190 1.436 1.00 7.28 H new ATOM 0 HH11 ARG A 12 -14.399 -3.355 0.340 1.00 8.44 H new ATOM 0 HH12 ARG A 12 -14.528 -4.000 1.980 1.00 8.44 H new ATOM 0 HH21 ARG A 12 -13.434 -1.018 3.523 1.00 8.89 H new ATOM 0 HH22 ARG A 12 -13.982 -2.677 3.781 1.00 8.89 H new ATOM 200 N VAL A 13 -8.970 0.402 0.337 1.00 3.08 N ATOM 201 CA VAL A 13 -7.614 0.247 0.868 1.00 2.79 C ATOM 202 C VAL A 13 -7.101 1.582 1.420 1.00 2.20 C ATOM 203 O VAL A 13 -5.917 1.915 1.326 1.00 2.68 O ATOM 204 CB VAL A 13 -6.647 -0.312 -0.207 1.00 3.52 C ATOM 205 CG1 VAL A 13 -5.336 -0.773 0.418 1.00 4.24 C ATOM 206 CG2 VAL A 13 -7.302 -1.458 -0.968 1.00 4.07 C ATOM 0 H VAL A 13 -9.655 -0.224 0.761 1.00 3.08 H new ATOM 0 HA VAL A 13 -7.652 -0.475 1.684 1.00 2.79 H new ATOM 0 HB VAL A 13 -6.423 0.493 -0.907 1.00 3.52 H new ATOM 0 HG11 VAL A 13 -4.678 -1.160 -0.360 1.00 4.24 H new ATOM 0 HG12 VAL A 13 -4.854 0.069 0.915 1.00 4.24 H new ATOM 0 HG13 VAL A 13 -5.537 -1.558 1.147 1.00 4.24 H new ATOM 0 HG21 VAL A 13 -6.610 -1.839 -1.719 1.00 4.07 H new ATOM 0 HG22 VAL A 13 -7.559 -2.257 -0.272 1.00 4.07 H new ATOM 0 HG23 VAL A 13 -8.207 -1.099 -1.458 1.00 4.07 H new ATOM 216 N GLY A 14 -8.015 2.350 1.995 1.00 1.80 N ATOM 217 CA GLY A 14 -7.660 3.640 2.534 1.00 1.77 C ATOM 218 C GLY A 14 -8.526 4.748 1.982 1.00 1.79 C ATOM 219 O GLY A 14 -8.961 5.628 2.728 1.00 2.15 O ATOM 0 H GLY A 14 -8.998 2.099 2.096 1.00 1.80 H new ATOM 0 HA2 GLY A 14 -7.752 3.616 3.620 1.00 1.77 H new ATOM 0 HA3 GLY A 14 -6.615 3.851 2.308 1.00 1.77 H new ATOM 223 N CYS A 15 -8.780 4.708 0.675 1.00 1.51 N ATOM 224 CA CYS A 15 -9.613 5.714 0.033 1.00 1.58 C ATOM 225 C CYS A 15 -9.916 5.362 -1.425 1.00 1.54 C ATOM 226 O CYS A 15 -10.983 5.692 -1.943 1.00 1.81 O ATOM 227 CB CYS A 15 -8.913 7.063 0.104 1.00 1.49 C ATOM 228 SG CYS A 15 -7.615 7.299 -1.131 1.00 1.54 S ATOM 0 H CYS A 15 -8.421 3.991 0.045 1.00 1.51 H new ATOM 0 HA CYS A 15 -10.564 5.753 0.563 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -9.657 7.851 -0.014 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -8.478 7.181 1.097 1.00 1.49 H new ATOM 0 HG CYS A 15 -6.927 6.203 -1.253 1.00 1.54 H new ATOM 233 N GLY A 16 -8.967 4.702 -2.084 1.00 1.34 N ATOM 234 CA GLY A 16 -9.132 4.355 -3.484 1.00 1.36 C ATOM 235 C GLY A 16 -8.842 5.507 -4.435 1.00 1.23 C ATOM 236 O GLY A 16 -8.741 5.305 -5.644 1.00 1.31 O ATOM 0 H GLY A 16 -8.084 4.401 -1.671 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -8.471 3.522 -3.724 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -10.153 4.009 -3.646 1.00 1.36 H new ATOM 240 N GLU A 17 -8.675 6.708 -3.897 1.00 1.13 N ATOM 241 CA GLU A 17 -8.531 7.896 -4.730 1.00 1.11 C ATOM 242 C GLU A 17 -7.090 8.390 -4.773 1.00 0.93 C ATOM 243 O GLU A 17 -6.652 8.949 -5.776 1.00 0.95 O ATOM 244 CB GLU A 17 -9.422 9.019 -4.211 1.00 1.32 C ATOM 245 CG GLU A 17 -10.890 8.649 -4.127 1.00 1.55 C ATOM 246 CD GLU A 17 -11.729 9.785 -3.592 1.00 2.06 C ATOM 247 OE1 GLU A 17 -11.556 10.151 -2.410 1.00 2.66 O ATOM 248 OE2 GLU A 17 -12.562 10.318 -4.356 1.00 2.12 O ATOM 0 H GLU A 17 -8.636 6.886 -2.893 1.00 1.13 H new ATOM 0 HA GLU A 17 -8.831 7.615 -5.740 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -9.075 9.317 -3.222 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -9.313 9.887 -4.862 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -11.250 8.367 -5.116 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -11.008 7.777 -3.484 1.00 1.55 H new ATOM 255 N CYS A 18 -6.348 8.186 -3.694 1.00 0.84 N ATOM 256 CA CYS A 18 -4.979 8.675 -3.640 1.00 0.76 C ATOM 257 C CYS A 18 -4.084 7.778 -4.473 1.00 0.59 C ATOM 258 O CYS A 18 -4.356 6.578 -4.582 1.00 0.55 O ATOM 259 CB CYS A 18 -4.458 8.745 -2.196 1.00 0.84 C ATOM 260 SG CYS A 18 -3.928 7.157 -1.498 1.00 1.26 S ATOM 0 H CYS A 18 -6.664 7.694 -2.858 1.00 0.84 H new ATOM 0 HA CYS A 18 -4.965 9.687 -4.045 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -3.618 9.439 -2.161 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -5.241 9.161 -1.562 1.00 0.84 H new ATOM 0 HG CYS A 18 -4.554 6.944 -0.379 1.00 1.26 H new ATOM 265 N ALA A 19 -3.054 8.356 -5.079 1.00 0.62 N ATOM 266 CA ALA A 19 -2.147 7.611 -5.945 1.00 0.59 C ATOM 267 C ALA A 19 -1.739 6.288 -5.309 1.00 0.46 C ATOM 268 O ALA A 19 -1.828 5.239 -5.939 1.00 0.49 O ATOM 269 CB ALA A 19 -0.920 8.448 -6.264 1.00 0.74 C ATOM 0 H ALA A 19 -2.825 9.345 -4.986 1.00 0.62 H new ATOM 0 HA ALA A 19 -2.673 7.387 -6.873 1.00 0.59 H new ATOM 0 HB1 ALA A 19 -0.251 7.881 -6.911 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -1.226 9.363 -6.771 1.00 0.74 H new ATOM 0 HB3 ALA A 19 -0.402 8.701 -5.339 1.00 0.74 H new ATOM 275 N ALA A 20 -1.353 6.355 -4.037 1.00 0.37 N ATOM 276 CA ALA A 20 -0.872 5.194 -3.294 1.00 0.32 C ATOM 277 C ALA A 20 -1.851 4.019 -3.337 1.00 0.29 C ATOM 278 O ALA A 20 -1.434 2.865 -3.390 1.00 0.35 O ATOM 279 CB ALA A 20 -0.593 5.588 -1.855 1.00 0.36 C ATOM 0 H ALA A 20 -1.365 7.217 -3.492 1.00 0.37 H new ATOM 0 HA ALA A 20 0.047 4.858 -3.775 1.00 0.32 H new ATOM 0 HB1 ALA A 20 -0.234 4.719 -1.303 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.165 6.371 -1.833 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.509 5.957 -1.395 1.00 0.36 H new ATOM 285 N CYS A 21 -3.146 4.312 -3.326 1.00 0.32 N ATOM 286 CA CYS A 21 -4.166 3.266 -3.360 1.00 0.42 C ATOM 287 C CYS A 21 -4.205 2.573 -4.721 1.00 0.47 C ATOM 288 O CYS A 21 -4.546 1.394 -4.824 1.00 0.59 O ATOM 289 CB CYS A 21 -5.545 3.847 -3.032 1.00 0.53 C ATOM 290 SG CYS A 21 -5.907 3.965 -1.262 1.00 0.64 S ATOM 0 H CYS A 21 -3.516 5.262 -3.294 1.00 0.32 H new ATOM 0 HA CYS A 21 -3.903 2.525 -2.605 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.621 4.841 -3.473 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -6.308 3.229 -3.506 1.00 0.53 H new ATOM 0 HG CYS A 21 -6.867 3.142 -0.960 1.00 0.64 H new ATOM 295 N GLN A 22 -3.855 3.312 -5.759 1.00 0.49 N ATOM 296 CA GLN A 22 -3.906 2.794 -7.118 1.00 0.62 C ATOM 297 C GLN A 22 -2.541 2.280 -7.575 1.00 0.56 C ATOM 298 O GLN A 22 -2.424 1.662 -8.635 1.00 0.63 O ATOM 299 CB GLN A 22 -4.428 3.877 -8.058 1.00 0.78 C ATOM 300 CG GLN A 22 -5.869 4.270 -7.766 1.00 0.91 C ATOM 301 CD GLN A 22 -6.333 5.457 -8.582 1.00 1.45 C ATOM 302 OE1 GLN A 22 -5.862 5.685 -9.697 1.00 2.02 O ATOM 303 NE2 GLN A 22 -7.270 6.215 -8.038 1.00 1.87 N ATOM 0 H GLN A 22 -3.531 4.277 -5.688 1.00 0.49 H new ATOM 0 HA GLN A 22 -4.589 1.944 -7.140 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -3.793 4.759 -7.977 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -4.354 3.525 -9.087 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -6.520 3.420 -7.968 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -5.969 4.503 -6.706 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -7.633 5.991 -7.112 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -7.630 7.024 -8.545 1.00 1.87 H new ATOM 312 N VAL A 23 -1.514 2.542 -6.778 1.00 0.48 N ATOM 313 CA VAL A 23 -0.172 2.051 -7.061 1.00 0.48 C ATOM 314 C VAL A 23 -0.085 0.561 -6.748 1.00 0.49 C ATOM 315 O VAL A 23 -0.418 0.135 -5.649 1.00 0.85 O ATOM 316 CB VAL A 23 0.891 2.819 -6.240 1.00 0.49 C ATOM 317 CG1 VAL A 23 2.263 2.181 -6.375 1.00 0.57 C ATOM 318 CG2 VAL A 23 0.949 4.274 -6.670 1.00 0.55 C ATOM 0 H VAL A 23 -1.586 3.096 -5.924 1.00 0.48 H new ATOM 0 HA VAL A 23 0.030 2.214 -8.120 1.00 0.48 H new ATOM 0 HB VAL A 23 0.596 2.770 -5.192 1.00 0.49 H new ATOM 0 HG11 VAL A 23 2.986 2.745 -5.786 1.00 0.57 H new ATOM 0 HG12 VAL A 23 2.224 1.153 -6.014 1.00 0.57 H new ATOM 0 HG13 VAL A 23 2.565 2.186 -7.422 1.00 0.57 H new ATOM 0 HG21 VAL A 23 1.702 4.798 -6.081 1.00 0.55 H new ATOM 0 HG22 VAL A 23 1.210 4.331 -7.727 1.00 0.55 H new ATOM 0 HG23 VAL A 23 -0.024 4.739 -6.511 1.00 0.55 H new ATOM 328 N THR A 24 0.342 -0.226 -7.722 1.00 0.51 N ATOM 329 CA THR A 24 0.432 -1.666 -7.543 1.00 0.58 C ATOM 330 C THR A 24 1.885 -2.134 -7.535 1.00 0.54 C ATOM 331 O THR A 24 2.185 -3.263 -7.141 1.00 0.65 O ATOM 332 CB THR A 24 -0.336 -2.407 -8.652 1.00 0.73 C ATOM 333 OG1 THR A 24 0.070 -1.923 -9.940 1.00 1.46 O ATOM 334 CG2 THR A 24 -1.838 -2.225 -8.489 1.00 1.29 C ATOM 0 H THR A 24 0.631 0.107 -8.642 1.00 0.51 H new ATOM 0 HA THR A 24 -0.018 -1.899 -6.578 1.00 0.58 H new ATOM 0 HB THR A 24 -0.104 -3.469 -8.573 1.00 0.73 H new ATOM 0 HG1 THR A 24 -0.423 -2.401 -10.639 1.00 1.46 H new ATOM 0 HG21 THR A 24 -2.358 -2.758 -9.285 1.00 1.29 H new ATOM 0 HG22 THR A 24 -2.150 -2.622 -7.523 1.00 1.29 H new ATOM 0 HG23 THR A 24 -2.084 -1.164 -8.542 1.00 1.29 H new ATOM 342 N GLU A 25 2.781 -1.264 -7.970 1.00 0.52 N ATOM 343 CA GLU A 25 4.192 -1.602 -8.082 1.00 0.58 C ATOM 344 C GLU A 25 5.008 -0.848 -7.044 1.00 0.53 C ATOM 345 O GLU A 25 4.611 0.224 -6.589 1.00 0.61 O ATOM 346 CB GLU A 25 4.715 -1.233 -9.472 1.00 0.75 C ATOM 347 CG GLU A 25 3.882 -1.778 -10.618 1.00 0.99 C ATOM 348 CD GLU A 25 4.386 -1.303 -11.963 1.00 1.49 C ATOM 349 OE1 GLU A 25 4.143 -0.128 -12.313 1.00 1.88 O ATOM 350 OE2 GLU A 25 5.027 -2.101 -12.677 1.00 1.72 O ATOM 0 H GLU A 25 2.555 -0.311 -8.254 1.00 0.52 H new ATOM 0 HA GLU A 25 4.293 -2.675 -7.917 1.00 0.58 H new ATOM 0 HB2 GLU A 25 4.759 -0.147 -9.554 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.736 -1.602 -9.573 1.00 0.75 H new ATOM 0 HG2 GLU A 25 3.896 -2.868 -10.590 1.00 0.99 H new ATOM 0 HG3 GLU A 25 2.844 -1.469 -10.490 1.00 0.99 H new ATOM 357 N ASP A 26 6.144 -1.411 -6.663 1.00 0.52 N ATOM 358 CA ASP A 26 7.107 -0.672 -5.866 1.00 0.58 C ATOM 359 C ASP A 26 7.664 0.461 -6.717 1.00 0.47 C ATOM 360 O ASP A 26 8.323 0.228 -7.728 1.00 0.51 O ATOM 361 CB ASP A 26 8.228 -1.581 -5.340 1.00 0.76 C ATOM 362 CG ASP A 26 8.995 -2.303 -6.433 1.00 0.85 C ATOM 363 OD1 ASP A 26 8.464 -3.295 -6.978 1.00 0.86 O ATOM 364 OD2 ASP A 26 10.138 -1.902 -6.737 1.00 1.08 O ATOM 0 H ASP A 26 6.419 -2.367 -6.890 1.00 0.52 H new ATOM 0 HA ASP A 26 6.610 -0.262 -4.987 1.00 0.58 H new ATOM 0 HB2 ASP A 26 8.925 -0.981 -4.755 1.00 0.76 H new ATOM 0 HB3 ASP A 26 7.797 -2.319 -4.663 1.00 0.76 H new ATOM 369 N CYS A 27 7.342 1.689 -6.325 1.00 0.45 N ATOM 370 CA CYS A 27 7.640 2.860 -7.139 1.00 0.51 C ATOM 371 C CYS A 27 9.136 3.016 -7.422 1.00 0.52 C ATOM 372 O CYS A 27 9.527 3.658 -8.394 1.00 0.64 O ATOM 373 CB CYS A 27 7.099 4.123 -6.470 1.00 0.60 C ATOM 374 SG CYS A 27 8.238 4.903 -5.303 1.00 0.99 S ATOM 0 H CYS A 27 6.872 1.899 -5.444 1.00 0.45 H new ATOM 0 HA CYS A 27 7.145 2.713 -8.099 1.00 0.51 H new ATOM 0 HB2 CYS A 27 6.841 4.846 -7.244 1.00 0.60 H new ATOM 0 HB3 CYS A 27 6.176 3.874 -5.946 1.00 0.60 H new ATOM 0 HG CYS A 27 8.796 3.990 -4.565 1.00 0.99 H new ATOM 379 N GLY A 28 9.967 2.430 -6.565 1.00 0.47 N ATOM 380 CA GLY A 28 11.403 2.495 -6.756 1.00 0.61 C ATOM 381 C GLY A 28 11.996 3.846 -6.397 1.00 0.70 C ATOM 382 O GLY A 28 13.120 4.151 -6.786 1.00 0.88 O ATOM 0 H GLY A 28 9.669 1.910 -5.740 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.879 1.724 -6.149 1.00 0.61 H new ATOM 0 HA3 GLY A 28 11.635 2.269 -7.797 1.00 0.61 H new ATOM 386 N ALA A 29 11.248 4.664 -5.663 1.00 0.65 N ATOM 387 CA ALA A 29 11.746 5.971 -5.249 1.00 0.81 C ATOM 388 C ALA A 29 11.472 6.266 -3.770 1.00 0.73 C ATOM 389 O ALA A 29 11.250 7.414 -3.394 1.00 0.96 O ATOM 390 CB ALA A 29 11.150 7.064 -6.126 1.00 1.05 C ATOM 0 H ALA A 29 10.303 4.448 -5.345 1.00 0.65 H new ATOM 0 HA ALA A 29 12.829 5.954 -5.374 1.00 0.81 H new ATOM 0 HB1 ALA A 29 11.530 8.034 -5.806 1.00 1.05 H new ATOM 0 HB2 ALA A 29 11.429 6.889 -7.165 1.00 1.05 H new ATOM 0 HB3 ALA A 29 10.064 7.052 -6.035 1.00 1.05 H new ATOM 396 N CYS A 30 11.459 5.233 -2.933 1.00 0.53 N ATOM 397 CA CYS A 30 11.421 5.431 -1.487 1.00 0.54 C ATOM 398 C CYS A 30 12.626 4.748 -0.872 1.00 0.47 C ATOM 399 O CYS A 30 13.001 3.660 -1.305 1.00 0.45 O ATOM 400 CB CYS A 30 10.174 4.813 -0.855 1.00 0.67 C ATOM 401 SG CYS A 30 8.611 5.222 -1.641 1.00 0.78 S ATOM 0 H CYS A 30 11.474 4.257 -3.228 1.00 0.53 H new ATOM 0 HA CYS A 30 11.415 6.505 -1.301 1.00 0.54 H new ATOM 0 HB2 CYS A 30 10.288 3.729 -0.859 1.00 0.67 H new ATOM 0 HB3 CYS A 30 10.126 5.125 0.188 1.00 0.67 H new ATOM 0 HG CYS A 30 8.722 5.080 -2.928 1.00 0.78 H new ATOM 406 N SER A 31 13.210 5.369 0.143 1.00 0.63 N ATOM 407 CA SER A 31 14.283 4.746 0.912 1.00 0.74 C ATOM 408 C SER A 31 13.861 3.352 1.384 1.00 0.66 C ATOM 409 O SER A 31 14.697 2.494 1.648 1.00 0.74 O ATOM 410 CB SER A 31 14.653 5.625 2.112 1.00 1.00 C ATOM 411 OG SER A 31 15.786 5.120 2.802 1.00 1.64 O ATOM 0 H SER A 31 12.959 6.307 0.455 1.00 0.63 H new ATOM 0 HA SER A 31 15.158 4.644 0.270 1.00 0.74 H new ATOM 0 HB2 SER A 31 14.857 6.640 1.771 1.00 1.00 H new ATOM 0 HB3 SER A 31 13.806 5.683 2.796 1.00 1.00 H new ATOM 0 HG SER A 31 15.995 5.705 3.560 1.00 1.64 H new ATOM 417 N THR A 32 12.553 3.150 1.487 1.00 0.59 N ATOM 418 CA THR A 32 11.981 1.892 1.884 1.00 0.62 C ATOM 419 C THR A 32 11.904 0.896 0.720 1.00 0.56 C ATOM 420 O THR A 32 12.444 -0.206 0.802 1.00 0.69 O ATOM 421 CB THR A 32 10.581 2.153 2.435 1.00 0.69 C ATOM 422 OG1 THR A 32 10.196 3.501 2.123 1.00 1.07 O ATOM 423 CG2 THR A 32 10.537 1.934 3.937 1.00 0.90 C ATOM 0 H THR A 32 11.860 3.872 1.292 1.00 0.59 H new ATOM 0 HA THR A 32 12.622 1.445 2.644 1.00 0.62 H new ATOM 0 HB THR A 32 9.885 1.453 1.973 1.00 0.69 H new ATOM 0 HG1 THR A 32 9.218 3.564 2.098 1.00 1.07 H new ATOM 0 HG21 THR A 32 9.529 2.127 4.303 1.00 0.90 H new ATOM 0 HG22 THR A 32 10.815 0.904 4.163 1.00 0.90 H new ATOM 0 HG23 THR A 32 11.236 2.614 4.424 1.00 0.90 H new ATOM 431 N CYS A 33 11.231 1.283 -0.368 1.00 0.43 N ATOM 432 CA CYS A 33 11.021 0.372 -1.494 1.00 0.53 C ATOM 433 C CYS A 33 12.311 0.136 -2.288 1.00 0.58 C ATOM 434 O CYS A 33 12.338 -0.667 -3.214 1.00 0.70 O ATOM 435 CB CYS A 33 9.877 0.853 -2.404 1.00 0.63 C ATOM 436 SG CYS A 33 10.196 2.359 -3.352 1.00 0.62 S ATOM 0 H CYS A 33 10.827 2.211 -0.491 1.00 0.43 H new ATOM 0 HA CYS A 33 10.724 -0.590 -1.076 1.00 0.53 H new ATOM 0 HB2 CYS A 33 9.634 0.052 -3.103 1.00 0.63 H new ATOM 0 HB3 CYS A 33 8.993 1.016 -1.787 1.00 0.63 H new ATOM 0 HG CYS A 33 9.487 3.335 -2.868 1.00 0.62 H new ATOM 441 N LEU A 34 13.371 0.857 -1.942 1.00 0.55 N ATOM 442 CA LEU A 34 14.693 0.579 -2.498 1.00 0.69 C ATOM 443 C LEU A 34 15.323 -0.606 -1.778 1.00 0.81 C ATOM 444 O LEU A 34 16.134 -1.341 -2.344 1.00 0.97 O ATOM 445 CB LEU A 34 15.601 1.811 -2.402 1.00 0.69 C ATOM 446 CG LEU A 34 15.564 2.753 -3.616 1.00 0.78 C ATOM 447 CD1 LEU A 34 14.139 3.060 -4.031 1.00 1.09 C ATOM 448 CD2 LEU A 34 16.306 4.046 -3.315 1.00 1.14 C ATOM 0 H LEU A 34 13.343 1.635 -1.283 1.00 0.55 H new ATOM 0 HA LEU A 34 14.577 0.331 -3.553 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.322 2.379 -1.514 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.627 1.474 -2.256 1.00 0.69 H new ATOM 0 HG LEU A 34 16.060 2.244 -4.442 1.00 0.78 H new ATOM 0 HD11 LEU A 34 14.147 3.728 -4.892 1.00 1.09 H new ATOM 0 HD12 LEU A 34 13.629 2.133 -4.296 1.00 1.09 H new ATOM 0 HD13 LEU A 34 13.615 3.539 -3.204 1.00 1.09 H new ATOM 0 HD21 LEU A 34 16.268 4.699 -4.187 1.00 1.14 H new ATOM 0 HD22 LEU A 34 15.837 4.546 -2.467 1.00 1.14 H new ATOM 0 HD23 LEU A 34 17.345 3.822 -3.075 1.00 1.14 H new ATOM 460 N LEU A 35 14.933 -0.791 -0.524 1.00 0.82 N ATOM 461 CA LEU A 35 15.439 -1.886 0.286 1.00 1.01 C ATOM 462 C LEU A 35 14.686 -3.170 -0.028 1.00 1.17 C ATOM 463 O LEU A 35 15.301 -4.210 -0.250 1.00 1.41 O ATOM 464 CB LEU A 35 15.301 -1.555 1.773 1.00 1.08 C ATOM 465 CG LEU A 35 15.972 -0.255 2.217 1.00 1.08 C ATOM 466 CD1 LEU A 35 15.793 -0.051 3.713 1.00 1.26 C ATOM 467 CD2 LEU A 35 17.448 -0.258 1.849 1.00 1.20 C ATOM 0 H LEU A 35 14.262 -0.190 -0.044 1.00 0.82 H new ATOM 0 HA LEU A 35 16.494 -2.028 0.051 1.00 1.01 H new ATOM 0 HB2 LEU A 35 14.241 -1.500 2.019 1.00 1.08 H new ATOM 0 HB3 LEU A 35 15.721 -2.378 2.352 1.00 1.08 H new ATOM 0 HG LEU A 35 15.494 0.574 1.695 1.00 1.08 H new ATOM 0 HD11 LEU A 35 16.276 0.879 4.014 1.00 1.26 H new ATOM 0 HD12 LEU A 35 14.730 -0.000 3.949 1.00 1.26 H new ATOM 0 HD13 LEU A 35 16.244 -0.885 4.251 1.00 1.26 H new ATOM 0 HD21 LEU A 35 17.906 0.676 2.174 1.00 1.20 H new ATOM 0 HD22 LEU A 35 17.944 -1.095 2.340 1.00 1.20 H new ATOM 0 HD23 LEU A 35 17.553 -0.357 0.769 1.00 1.20 H new ATOM 479 N GLN A 36 13.356 -3.077 -0.056 1.00 1.26 N ATOM 480 CA GLN A 36 12.493 -4.229 -0.329 1.00 1.49 C ATOM 481 C GLN A 36 12.718 -5.342 0.688 1.00 1.78 C ATOM 482 O GLN A 36 13.613 -6.179 0.539 1.00 2.13 O ATOM 483 CB GLN A 36 12.706 -4.752 -1.755 1.00 1.87 C ATOM 484 CG GLN A 36 12.176 -3.810 -2.823 1.00 2.28 C ATOM 485 CD GLN A 36 10.674 -3.601 -2.725 1.00 2.96 C ATOM 486 OE1 GLN A 36 10.166 -2.520 -3.013 1.00 3.43 O ATOM 487 NE2 GLN A 36 9.951 -4.643 -2.345 1.00 3.64 N ATOM 0 H GLN A 36 12.848 -2.208 0.109 1.00 1.26 H new ATOM 0 HA GLN A 36 11.460 -3.893 -0.239 1.00 1.49 H new ATOM 0 HB2 GLN A 36 13.771 -4.916 -1.920 1.00 1.87 H new ATOM 0 HB3 GLN A 36 12.215 -5.720 -1.857 1.00 1.87 H new ATOM 0 HG2 GLN A 36 12.680 -2.847 -2.735 1.00 2.28 H new ATOM 0 HG3 GLN A 36 12.420 -4.209 -3.808 1.00 2.28 H new ATOM 0 HE21 GLN A 36 10.409 -5.525 -2.114 1.00 3.64 H new ATOM 0 HE22 GLN A 36 8.936 -4.564 -2.283 1.00 3.64 H new ATOM 496 N LEU A 37 11.896 -5.345 1.723 1.00 2.08 N ATOM 497 CA LEU A 37 12.026 -6.315 2.796 1.00 2.72 C ATOM 498 C LEU A 37 11.400 -7.643 2.392 1.00 2.85 C ATOM 499 O LEU A 37 10.276 -7.682 1.887 1.00 2.81 O ATOM 500 CB LEU A 37 11.364 -5.782 4.069 1.00 3.31 C ATOM 501 CG LEU A 37 11.889 -4.428 4.554 1.00 3.43 C ATOM 502 CD1 LEU A 37 11.180 -4.005 5.828 1.00 4.23 C ATOM 503 CD2 LEU A 37 13.393 -4.480 4.774 1.00 3.65 C ATOM 0 H LEU A 37 11.129 -4.684 1.843 1.00 2.08 H new ATOM 0 HA LEU A 37 13.086 -6.479 2.992 1.00 2.72 H new ATOM 0 HB2 LEU A 37 10.291 -5.697 3.894 1.00 3.31 H new ATOM 0 HB3 LEU A 37 11.501 -6.514 4.865 1.00 3.31 H new ATOM 0 HG LEU A 37 11.682 -3.687 3.782 1.00 3.43 H new ATOM 0 HD11 LEU A 37 11.567 -3.041 6.157 1.00 4.23 H new ATOM 0 HD12 LEU A 37 10.110 -3.921 5.638 1.00 4.23 H new ATOM 0 HD13 LEU A 37 11.353 -4.749 6.605 1.00 4.23 H new ATOM 0 HD21 LEU A 37 13.744 -3.507 5.118 1.00 3.65 H new ATOM 0 HD22 LEU A 37 13.625 -5.236 5.524 1.00 3.65 H new ATOM 0 HD23 LEU A 37 13.889 -4.734 3.837 1.00 3.65 H new ATOM 515 N PRO A 38 12.132 -8.748 2.586 1.00 3.26 N ATOM 516 CA PRO A 38 11.640 -10.084 2.258 1.00 3.56 C ATOM 517 C PRO A 38 10.560 -10.545 3.231 1.00 3.97 C ATOM 518 O PRO A 38 10.627 -10.253 4.427 1.00 4.36 O ATOM 519 CB PRO A 38 12.886 -10.964 2.376 1.00 4.10 C ATOM 520 CG PRO A 38 13.769 -10.245 3.338 1.00 4.28 C ATOM 521 CD PRO A 38 13.500 -8.779 3.138 1.00 3.69 C ATOM 0 HA PRO A 38 11.176 -10.123 1.273 1.00 3.56 H new ATOM 0 HB2 PRO A 38 12.634 -11.960 2.739 1.00 4.10 H new ATOM 0 HB3 PRO A 38 13.374 -11.091 1.410 1.00 4.10 H new ATOM 0 HG2 PRO A 38 13.553 -10.544 4.364 1.00 4.28 H new ATOM 0 HG3 PRO A 38 14.818 -10.477 3.153 1.00 4.28 H new ATOM 0 HD2 PRO A 38 13.566 -8.228 4.076 1.00 3.69 H new ATOM 0 HD3 PRO A 38 14.219 -8.330 2.453 1.00 3.69 H new ATOM 529 N HIS A 39 9.563 -11.254 2.706 1.00 4.25 N ATOM 530 CA HIS A 39 8.452 -11.760 3.513 1.00 4.85 C ATOM 531 C HIS A 39 7.674 -10.603 4.136 1.00 4.99 C ATOM 532 O HIS A 39 7.173 -10.697 5.258 1.00 5.36 O ATOM 533 CB HIS A 39 8.950 -12.726 4.599 1.00 5.69 C ATOM 534 CG HIS A 39 9.658 -13.930 4.052 1.00 6.13 C ATOM 535 ND1 HIS A 39 10.998 -14.175 4.261 1.00 6.52 N ATOM 536 CD2 HIS A 39 9.204 -14.961 3.299 1.00 6.61 C ATOM 537 CE1 HIS A 39 11.338 -15.300 3.660 1.00 7.15 C ATOM 538 NE2 HIS A 39 10.268 -15.799 3.070 1.00 7.22 N ATOM 0 H HIS A 39 9.501 -11.493 1.716 1.00 4.25 H new ATOM 0 HA HIS A 39 7.782 -12.314 2.855 1.00 4.85 H new ATOM 0 HB2 HIS A 39 9.624 -12.191 5.268 1.00 5.69 H new ATOM 0 HB3 HIS A 39 8.101 -13.055 5.198 1.00 5.69 H new ATOM 0 HD2 HIS A 39 8.193 -15.098 2.945 1.00 6.61 H new ATOM 0 HE1 HIS A 39 12.325 -15.738 3.652 1.00 7.15 H new ATOM 0 HE2 HIS A 39 10.236 -16.665 2.532 1.00 7.22 H new ATOM 547 N ASP A 40 7.568 -9.519 3.376 1.00 5.13 N ATOM 548 CA ASP A 40 6.859 -8.321 3.812 1.00 5.68 C ATOM 549 C ASP A 40 5.352 -8.523 3.709 1.00 6.06 C ATOM 550 O ASP A 40 4.564 -7.663 4.113 1.00 6.61 O ATOM 551 CB ASP A 40 7.276 -7.121 2.961 1.00 6.23 C ATOM 552 CG ASP A 40 6.852 -7.258 1.513 1.00 6.42 C ATOM 553 OD1 ASP A 40 7.222 -8.263 0.872 1.00 6.54 O ATOM 554 OD2 ASP A 40 6.151 -6.360 1.002 1.00 6.75 O ATOM 0 H ASP A 40 7.970 -9.445 2.442 1.00 5.13 H new ATOM 0 HA ASP A 40 7.119 -8.130 4.853 1.00 5.68 H new ATOM 0 HB2 ASP A 40 6.839 -6.214 3.379 1.00 6.23 H new ATOM 0 HB3 ASP A 40 8.359 -7.005 3.009 1.00 6.23 H new ATOM 559 N VAL A 41 4.967 -9.665 3.153 1.00 6.04 N ATOM 560 CA VAL A 41 3.569 -10.050 3.043 1.00 6.55 C ATOM 561 C VAL A 41 2.942 -10.150 4.434 1.00 6.60 C ATOM 562 O VAL A 41 3.581 -10.642 5.368 1.00 6.87 O ATOM 563 CB VAL A 41 3.428 -11.404 2.309 1.00 6.94 C ATOM 564 CG1 VAL A 41 1.967 -11.781 2.117 1.00 7.39 C ATOM 565 CG2 VAL A 41 4.151 -11.361 0.970 1.00 7.00 C ATOM 0 H VAL A 41 5.617 -10.349 2.766 1.00 6.04 H new ATOM 0 HA VAL A 41 3.049 -9.286 2.466 1.00 6.55 H new ATOM 0 HB VAL A 41 3.889 -12.171 2.931 1.00 6.94 H new ATOM 0 HG11 VAL A 41 1.903 -12.737 1.598 1.00 7.39 H new ATOM 0 HG12 VAL A 41 1.481 -11.863 3.089 1.00 7.39 H new ATOM 0 HG13 VAL A 41 1.468 -11.013 1.526 1.00 7.39 H new ATOM 0 HG21 VAL A 41 4.042 -12.322 0.467 1.00 7.00 H new ATOM 0 HG22 VAL A 41 3.721 -10.575 0.349 1.00 7.00 H new ATOM 0 HG23 VAL A 41 5.209 -11.156 1.134 1.00 7.00 H new ATOM 575 N ALA A 42 1.704 -9.667 4.557 1.00 6.62 N ATOM 576 CA ALA A 42 0.974 -9.662 5.825 1.00 6.88 C ATOM 577 C ALA A 42 1.611 -8.692 6.815 1.00 6.52 C ATOM 578 O ALA A 42 1.806 -9.017 7.988 1.00 6.83 O ATOM 579 CB ALA A 42 0.878 -11.063 6.415 1.00 7.54 C ATOM 0 H ALA A 42 1.179 -9.268 3.779 1.00 6.62 H new ATOM 0 HA ALA A 42 -0.041 -9.320 5.623 1.00 6.88 H new ATOM 0 HB1 ALA A 42 0.330 -11.025 7.356 1.00 7.54 H new ATOM 0 HB2 ALA A 42 0.355 -11.717 5.717 1.00 7.54 H new ATOM 0 HB3 ALA A 42 1.880 -11.452 6.594 1.00 7.54 H new ATOM 585 N SER A 43 1.940 -7.505 6.317 1.00 6.17 N ATOM 586 CA SER A 43 2.507 -6.431 7.127 1.00 6.07 C ATOM 587 C SER A 43 3.838 -6.851 7.752 1.00 5.48 C ATOM 588 O SER A 43 4.022 -6.778 8.969 1.00 5.80 O ATOM 589 CB SER A 43 1.516 -5.998 8.216 1.00 6.54 C ATOM 590 OG SER A 43 1.936 -4.798 8.848 1.00 6.99 O ATOM 0 H SER A 43 1.820 -7.259 5.334 1.00 6.17 H new ATOM 0 HA SER A 43 2.698 -5.582 6.470 1.00 6.07 H new ATOM 0 HB2 SER A 43 0.529 -5.854 7.776 1.00 6.54 H new ATOM 0 HB3 SER A 43 1.421 -6.789 8.960 1.00 6.54 H new ATOM 0 HG SER A 43 2.801 -4.944 9.286 1.00 6.99 H new ATOM 596 N GLY A 44 4.762 -7.299 6.916 1.00 4.95 N ATOM 597 CA GLY A 44 6.089 -7.628 7.395 1.00 4.63 C ATOM 598 C GLY A 44 6.927 -6.384 7.585 1.00 4.12 C ATOM 599 O GLY A 44 7.458 -5.841 6.613 1.00 4.28 O ATOM 0 H GLY A 44 4.618 -7.441 5.916 1.00 4.95 H new ATOM 0 HA2 GLY A 44 6.014 -8.167 8.340 1.00 4.63 H new ATOM 0 HA3 GLY A 44 6.579 -8.295 6.686 1.00 4.63 H new ATOM 603 N LEU A 45 7.025 -5.934 8.840 1.00 3.88 N ATOM 604 CA LEU A 45 7.712 -4.684 9.190 1.00 3.52 C ATOM 605 C LEU A 45 6.931 -3.473 8.683 1.00 3.24 C ATOM 606 O LEU A 45 6.426 -3.464 7.559 1.00 3.47 O ATOM 607 CB LEU A 45 9.149 -4.646 8.638 1.00 3.58 C ATOM 608 CG LEU A 45 10.229 -5.352 9.474 1.00 3.92 C ATOM 609 CD1 LEU A 45 10.359 -4.703 10.841 1.00 4.07 C ATOM 610 CD2 LEU A 45 9.938 -6.840 9.611 1.00 4.43 C ATOM 0 H LEU A 45 6.631 -6.425 9.642 1.00 3.88 H new ATOM 0 HA LEU A 45 7.766 -4.645 10.278 1.00 3.52 H new ATOM 0 HB2 LEU A 45 9.143 -5.092 7.643 1.00 3.58 H new ATOM 0 HB3 LEU A 45 9.440 -3.602 8.518 1.00 3.58 H new ATOM 0 HG LEU A 45 11.179 -5.245 8.950 1.00 3.92 H new ATOM 0 HD11 LEU A 45 11.128 -5.218 11.416 1.00 4.07 H new ATOM 0 HD12 LEU A 45 10.635 -3.655 10.722 1.00 4.07 H new ATOM 0 HD13 LEU A 45 9.407 -4.770 11.367 1.00 4.07 H new ATOM 0 HD21 LEU A 45 10.720 -7.310 10.207 1.00 4.43 H new ATOM 0 HD22 LEU A 45 8.975 -6.979 10.102 1.00 4.43 H new ATOM 0 HD23 LEU A 45 9.911 -7.298 8.622 1.00 4.43 H new ATOM 622 N PHE A 46 6.827 -2.448 9.515 1.00 3.04 N ATOM 623 CA PHE A 46 6.168 -1.210 9.114 1.00 2.96 C ATOM 624 C PHE A 46 7.137 -0.332 8.336 1.00 2.53 C ATOM 625 O PHE A 46 7.436 0.800 8.717 1.00 3.04 O ATOM 626 CB PHE A 46 5.616 -0.465 10.329 1.00 3.44 C ATOM 627 CG PHE A 46 4.439 -1.151 10.961 1.00 3.69 C ATOM 628 CD1 PHE A 46 3.167 -0.987 10.440 1.00 3.82 C ATOM 629 CD2 PHE A 46 4.604 -1.961 12.073 1.00 4.21 C ATOM 630 CE1 PHE A 46 2.081 -1.617 11.013 1.00 4.37 C ATOM 631 CE2 PHE A 46 3.520 -2.594 12.651 1.00 4.80 C ATOM 632 CZ PHE A 46 2.259 -2.421 12.121 1.00 4.83 C ATOM 0 H PHE A 46 7.188 -2.446 10.469 1.00 3.04 H new ATOM 0 HA PHE A 46 5.326 -1.460 8.468 1.00 2.96 H new ATOM 0 HB2 PHE A 46 6.407 -0.358 11.071 1.00 3.44 H new ATOM 0 HB3 PHE A 46 5.323 0.541 10.028 1.00 3.44 H new ATOM 0 HD1 PHE A 46 3.023 -0.358 9.574 1.00 3.82 H new ATOM 0 HD2 PHE A 46 5.590 -2.099 12.492 1.00 4.21 H new ATOM 0 HE1 PHE A 46 1.094 -1.481 10.596 1.00 4.37 H new ATOM 0 HE2 PHE A 46 3.661 -3.224 13.517 1.00 4.80 H new ATOM 0 HZ PHE A 46 1.411 -2.914 12.572 1.00 4.83 H new ATOM 642 N CYS A 47 7.636 -0.888 7.247 1.00 1.86 N ATOM 643 CA CYS A 47 8.565 -0.202 6.372 1.00 1.61 C ATOM 644 C CYS A 47 8.316 -0.645 4.937 1.00 1.23 C ATOM 645 O CYS A 47 8.775 -1.709 4.519 1.00 1.50 O ATOM 646 CB CYS A 47 10.009 -0.512 6.783 1.00 1.96 C ATOM 647 SG CYS A 47 10.424 -0.003 8.469 1.00 2.93 S ATOM 0 H CYS A 47 7.406 -1.834 6.944 1.00 1.86 H new ATOM 0 HA CYS A 47 8.412 0.874 6.451 1.00 1.61 H new ATOM 0 HB2 CYS A 47 10.181 -1.584 6.686 1.00 1.96 H new ATOM 0 HB3 CYS A 47 10.687 -0.017 6.088 1.00 1.96 H new ATOM 0 HG CYS A 47 9.390 0.561 9.019 1.00 2.93 H new ATOM 653 N LYS A 48 7.574 0.160 4.193 1.00 0.93 N ATOM 654 CA LYS A 48 7.191 -0.201 2.836 1.00 0.80 C ATOM 655 C LYS A 48 7.205 1.025 1.932 1.00 0.65 C ATOM 656 O LYS A 48 7.388 2.148 2.407 1.00 0.71 O ATOM 657 CB LYS A 48 5.797 -0.835 2.836 1.00 1.03 C ATOM 658 CG LYS A 48 4.685 0.121 3.249 1.00 1.44 C ATOM 659 CD LYS A 48 3.341 -0.586 3.360 1.00 1.97 C ATOM 660 CE LYS A 48 3.274 -1.498 4.578 1.00 2.35 C ATOM 661 NZ LYS A 48 3.272 -0.736 5.857 1.00 2.76 N ATOM 0 H LYS A 48 7.225 1.066 4.505 1.00 0.93 H new ATOM 0 HA LYS A 48 7.912 -0.923 2.453 1.00 0.80 H new ATOM 0 HB2 LYS A 48 5.582 -1.217 1.838 1.00 1.03 H new ATOM 0 HB3 LYS A 48 5.797 -1.690 3.512 1.00 1.03 H new ATOM 0 HG2 LYS A 48 4.935 0.577 4.207 1.00 1.44 H new ATOM 0 HG3 LYS A 48 4.611 0.929 2.521 1.00 1.44 H new ATOM 0 HD2 LYS A 48 2.545 0.156 3.419 1.00 1.97 H new ATOM 0 HD3 LYS A 48 3.164 -1.172 2.458 1.00 1.97 H new ATOM 0 HE2 LYS A 48 2.374 -2.110 4.521 1.00 2.35 H new ATOM 0 HE3 LYS A 48 4.124 -2.180 4.566 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 3.006 -1.369 6.638 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 4.221 -0.350 6.032 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 2.587 0.044 5.795 1.00 2.76 H new ATOM 675 N CYS A 49 7.034 0.797 0.632 1.00 0.54 N ATOM 676 CA CYS A 49 6.946 1.878 -0.344 1.00 0.48 C ATOM 677 C CYS A 49 5.934 2.925 0.117 1.00 0.49 C ATOM 678 O CYS A 49 4.783 2.602 0.415 1.00 0.51 O ATOM 679 CB CYS A 49 6.538 1.310 -1.711 1.00 0.45 C ATOM 680 SG CYS A 49 6.395 2.529 -3.048 1.00 0.57 S ATOM 0 H CYS A 49 6.953 -0.136 0.228 1.00 0.54 H new ATOM 0 HA CYS A 49 7.921 2.356 -0.434 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.269 0.557 -2.005 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.581 0.800 -1.603 1.00 0.45 H new ATOM 0 HG CYS A 49 7.106 3.578 -2.757 1.00 0.57 H new ATOM 685 N GLU A 50 6.366 4.179 0.177 1.00 0.56 N ATOM 686 CA GLU A 50 5.495 5.270 0.599 1.00 0.66 C ATOM 687 C GLU A 50 4.406 5.553 -0.437 1.00 0.61 C ATOM 688 O GLU A 50 3.598 6.463 -0.271 1.00 0.71 O ATOM 689 CB GLU A 50 6.312 6.534 0.870 1.00 0.83 C ATOM 690 CG GLU A 50 7.375 6.344 1.940 1.00 0.95 C ATOM 691 CD GLU A 50 8.006 7.647 2.372 1.00 1.45 C ATOM 692 OE1 GLU A 50 8.837 8.191 1.616 1.00 1.91 O ATOM 693 OE2 GLU A 50 7.677 8.131 3.477 1.00 1.80 O ATOM 0 H GLU A 50 7.315 4.466 -0.061 1.00 0.56 H new ATOM 0 HA GLU A 50 5.004 4.962 1.522 1.00 0.66 H new ATOM 0 HB2 GLU A 50 6.791 6.854 -0.055 1.00 0.83 H new ATOM 0 HB3 GLU A 50 5.639 7.335 1.175 1.00 0.83 H new ATOM 0 HG2 GLU A 50 6.929 5.856 2.807 1.00 0.95 H new ATOM 0 HG3 GLU A 50 8.150 5.677 1.562 1.00 0.95 H new ATOM 700 N ARG A 51 4.395 4.775 -1.509 1.00 0.56 N ATOM 701 CA ARG A 51 3.336 4.854 -2.502 1.00 0.61 C ATOM 702 C ARG A 51 2.386 3.671 -2.348 1.00 0.53 C ATOM 703 O ARG A 51 1.608 3.365 -3.242 1.00 0.65 O ATOM 704 CB ARG A 51 3.923 4.905 -3.913 1.00 0.74 C ATOM 705 CG ARG A 51 4.828 6.105 -4.141 1.00 0.90 C ATOM 706 CD ARG A 51 4.070 7.414 -3.977 1.00 1.18 C ATOM 707 NE ARG A 51 4.968 8.564 -3.930 1.00 1.63 N ATOM 708 CZ ARG A 51 5.090 9.368 -2.872 1.00 2.18 C ATOM 709 NH1 ARG A 51 4.382 9.140 -1.769 1.00 2.32 N ATOM 710 NH2 ARG A 51 5.923 10.397 -2.917 1.00 3.10 N ATOM 0 H ARG A 51 5.112 4.079 -1.713 1.00 0.56 H new ATOM 0 HA ARG A 51 2.772 5.773 -2.342 1.00 0.61 H new ATOM 0 HB2 ARG A 51 4.488 3.991 -4.098 1.00 0.74 H new ATOM 0 HB3 ARG A 51 3.109 4.929 -4.638 1.00 0.74 H new ATOM 0 HG2 ARG A 51 5.659 6.074 -3.437 1.00 0.90 H new ATOM 0 HG3 ARG A 51 5.256 6.054 -5.142 1.00 0.90 H new ATOM 0 HD2 ARG A 51 3.370 7.534 -4.804 1.00 1.18 H new ATOM 0 HD3 ARG A 51 3.479 7.378 -3.062 1.00 1.18 H new ATOM 0 HE ARG A 51 5.535 8.765 -4.754 1.00 1.63 H new ATOM 0 HH11 ARG A 51 3.742 8.347 -1.729 1.00 2.32 H new ATOM 0 HH12 ARG A 51 4.480 9.758 -0.963 1.00 2.32 H new ATOM 0 HH21 ARG A 51 6.470 10.574 -3.760 1.00 3.10 H new ATOM 0 HH22 ARG A 51 6.017 11.012 -2.109 1.00 3.10 H new ATOM 724 N ARG A 52 2.477 2.997 -1.210 1.00 0.44 N ATOM 725 CA ARG A 52 1.555 1.917 -0.880 1.00 0.47 C ATOM 726 C ARG A 52 0.741 2.283 0.349 1.00 0.47 C ATOM 727 O ARG A 52 -0.301 1.689 0.630 1.00 0.63 O ATOM 728 CB ARG A 52 2.319 0.606 -0.656 1.00 0.55 C ATOM 729 CG ARG A 52 2.881 0.001 -1.935 1.00 0.65 C ATOM 730 CD ARG A 52 1.825 -0.789 -2.699 1.00 0.85 C ATOM 731 NE ARG A 52 0.593 -0.027 -2.902 1.00 0.91 N ATOM 732 CZ ARG A 52 -0.633 -0.527 -2.736 1.00 1.41 C ATOM 733 NH1 ARG A 52 -0.803 -1.811 -2.439 1.00 1.79 N ATOM 734 NH2 ARG A 52 -1.690 0.255 -2.887 1.00 1.74 N ATOM 0 H ARG A 52 3.183 3.179 -0.497 1.00 0.44 H new ATOM 0 HA ARG A 52 0.872 1.771 -1.717 1.00 0.47 H new ATOM 0 HB2 ARG A 52 3.138 0.787 0.041 1.00 0.55 H new ATOM 0 HB3 ARG A 52 1.653 -0.117 -0.184 1.00 0.55 H new ATOM 0 HG2 ARG A 52 3.272 0.795 -2.571 1.00 0.65 H new ATOM 0 HG3 ARG A 52 3.718 -0.653 -1.691 1.00 0.65 H new ATOM 0 HD2 ARG A 52 2.228 -1.086 -3.667 1.00 0.85 H new ATOM 0 HD3 ARG A 52 1.596 -1.705 -2.154 1.00 0.85 H new ATOM 0 HE ARG A 52 0.676 0.948 -3.189 1.00 0.91 H new ATOM 0 HH11 ARG A 52 0.007 -2.422 -2.336 1.00 1.79 H new ATOM 0 HH12 ARG A 52 -1.744 -2.185 -2.314 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -1.567 1.238 -3.130 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -2.628 -0.125 -2.761 1.00 1.74 H new ATOM 748 N ARG A 53 1.236 3.269 1.070 1.00 0.47 N ATOM 749 CA ARG A 53 0.545 3.805 2.233 1.00 0.53 C ATOM 750 C ARG A 53 -0.450 4.872 1.795 1.00 0.44 C ATOM 751 O ARG A 53 -0.066 5.864 1.176 1.00 0.45 O ATOM 752 CB ARG A 53 1.550 4.394 3.229 1.00 0.68 C ATOM 753 CG ARG A 53 2.523 5.376 2.601 1.00 1.16 C ATOM 754 CD ARG A 53 3.435 6.012 3.633 1.00 1.17 C ATOM 755 NE ARG A 53 2.707 6.914 4.523 1.00 1.68 N ATOM 756 CZ ARG A 53 3.277 7.605 5.508 1.00 2.02 C ATOM 757 NH1 ARG A 53 4.573 7.474 5.757 1.00 1.82 N ATOM 758 NH2 ARG A 53 2.544 8.424 6.251 1.00 2.90 N ATOM 0 H ARG A 53 2.127 3.723 0.869 1.00 0.47 H new ATOM 0 HA ARG A 53 0.006 2.996 2.726 1.00 0.53 H new ATOM 0 HB2 ARG A 53 1.005 4.896 4.028 1.00 0.68 H new ATOM 0 HB3 ARG A 53 2.113 3.581 3.688 1.00 0.68 H new ATOM 0 HG2 ARG A 53 3.126 4.861 1.853 1.00 1.16 H new ATOM 0 HG3 ARG A 53 1.966 6.155 2.080 1.00 1.16 H new ATOM 0 HD2 ARG A 53 3.916 5.231 4.222 1.00 1.17 H new ATOM 0 HD3 ARG A 53 4.227 6.563 3.127 1.00 1.17 H new ATOM 0 HE ARG A 53 1.703 7.021 4.381 1.00 1.68 H new ATOM 0 HH11 ARG A 53 5.139 6.841 5.192 1.00 1.82 H new ATOM 0 HH12 ARG A 53 5.003 8.006 6.513 1.00 1.82 H new ATOM 0 HH21 ARG A 53 1.546 8.523 6.067 1.00 2.90 H new ATOM 0 HH22 ARG A 53 2.979 8.954 7.006 1.00 2.90 H new ATOM 772 N CYS A 54 -1.725 4.640 2.078 1.00 0.46 N ATOM 773 CA CYS A 54 -2.775 5.574 1.705 1.00 0.46 C ATOM 774 C CYS A 54 -2.463 6.981 2.215 1.00 0.52 C ATOM 775 O CYS A 54 -2.363 7.212 3.419 1.00 0.69 O ATOM 776 CB CYS A 54 -4.126 5.102 2.238 1.00 0.59 C ATOM 777 SG CYS A 54 -5.508 6.155 1.752 1.00 0.64 S ATOM 0 H CYS A 54 -2.056 3.808 2.567 1.00 0.46 H new ATOM 0 HA CYS A 54 -2.823 5.610 0.617 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -4.312 4.088 1.884 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -4.081 5.056 3.326 1.00 0.59 H new ATOM 0 HG CYS A 54 -6.010 5.723 0.633 1.00 0.64 H new ATOM 782 N LEU A 55 -2.303 7.909 1.283 1.00 0.51 N ATOM 783 CA LEU A 55 -1.977 9.291 1.616 1.00 0.64 C ATOM 784 C LEU A 55 -3.228 10.071 2.021 1.00 0.78 C ATOM 785 O LEU A 55 -3.153 11.243 2.380 1.00 0.97 O ATOM 786 CB LEU A 55 -1.292 9.956 0.421 1.00 0.72 C ATOM 787 CG LEU A 55 -0.042 9.227 -0.087 1.00 0.82 C ATOM 788 CD1 LEU A 55 0.483 9.881 -1.353 1.00 1.28 C ATOM 789 CD2 LEU A 55 1.037 9.202 0.986 1.00 1.07 C ATOM 0 H LEU A 55 -2.394 7.730 0.283 1.00 0.51 H new ATOM 0 HA LEU A 55 -1.297 9.294 2.468 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -2.009 10.032 -0.396 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -1.016 10.973 0.698 1.00 0.72 H new ATOM 0 HG LEU A 55 -0.319 8.199 -0.321 1.00 0.82 H new ATOM 0 HD11 LEU A 55 1.370 9.349 -1.697 1.00 1.28 H new ATOM 0 HD12 LEU A 55 -0.284 9.845 -2.126 1.00 1.28 H new ATOM 0 HD13 LEU A 55 0.741 10.920 -1.146 1.00 1.28 H new ATOM 0 HD21 LEU A 55 1.916 8.681 0.606 1.00 1.07 H new ATOM 0 HD22 LEU A 55 1.308 10.223 1.253 1.00 1.07 H new ATOM 0 HD23 LEU A 55 0.661 8.684 1.868 1.00 1.07 H new ATOM 801 N ARG A 56 -4.371 9.404 1.962 1.00 0.86 N ATOM 802 CA ARG A 56 -5.643 9.999 2.335 1.00 1.10 C ATOM 803 C ARG A 56 -6.518 8.951 2.996 1.00 1.27 C ATOM 804 O ARG A 56 -7.502 8.503 2.410 1.00 1.87 O ATOM 805 CB ARG A 56 -6.379 10.560 1.118 1.00 1.24 C ATOM 806 CG ARG A 56 -5.918 11.938 0.676 1.00 1.28 C ATOM 807 CD ARG A 56 -6.869 12.513 -0.360 1.00 1.54 C ATOM 808 NE ARG A 56 -8.237 12.605 0.155 1.00 1.89 N ATOM 809 CZ ARG A 56 -9.304 12.057 -0.432 1.00 2.58 C ATOM 810 NH1 ARG A 56 -9.189 11.418 -1.592 1.00 2.98 N ATOM 811 NH2 ARG A 56 -10.495 12.160 0.142 1.00 3.38 N ATOM 0 H ARG A 56 -4.441 8.434 1.654 1.00 0.86 H new ATOM 0 HA ARG A 56 -5.439 10.818 3.024 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -6.257 9.867 0.286 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -7.445 10.603 1.343 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -5.865 12.603 1.538 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -4.913 11.875 0.259 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -6.525 13.503 -0.660 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -6.857 11.887 -1.252 1.00 1.54 H new ATOM 0 HE ARG A 56 -8.385 13.123 1.021 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -8.278 11.342 -2.044 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -10.012 11.004 -2.030 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -10.593 12.656 1.028 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -11.313 11.743 -0.302 1.00 3.38 H new ATOM 825 N ILE A 57 -6.135 8.540 4.192 1.00 1.08 N ATOM 826 CA ILE A 57 -6.880 7.528 4.932 1.00 1.25 C ATOM 827 C ILE A 57 -8.225 8.087 5.393 1.00 1.56 C ATOM 828 O ILE A 57 -8.383 8.504 6.540 1.00 1.90 O ATOM 829 CB ILE A 57 -6.082 7.021 6.155 1.00 1.42 C ATOM 830 CG1 ILE A 57 -4.654 6.654 5.743 1.00 1.57 C ATOM 831 CG2 ILE A 57 -6.774 5.816 6.780 1.00 1.61 C ATOM 832 CD1 ILE A 57 -3.772 6.234 6.900 1.00 2.03 C ATOM 0 H ILE A 57 -5.309 8.891 4.676 1.00 1.08 H new ATOM 0 HA ILE A 57 -7.049 6.687 4.259 1.00 1.25 H new ATOM 0 HB ILE A 57 -6.039 7.820 6.895 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -4.693 5.843 5.015 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -4.199 7.509 5.243 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -6.199 5.472 7.640 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -7.776 6.099 7.103 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -6.843 5.014 6.045 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -2.777 5.990 6.529 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -3.701 7.051 7.618 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -4.203 5.359 7.387 1.00 2.03 H new ATOM 844 N VAL A 58 -9.186 8.114 4.481 1.00 1.83 N ATOM 845 CA VAL A 58 -10.507 8.646 4.777 1.00 2.29 C ATOM 846 C VAL A 58 -11.539 7.532 4.849 1.00 2.61 C ATOM 847 O VAL A 58 -12.707 7.766 5.159 1.00 3.10 O ATOM 848 CB VAL A 58 -10.944 9.697 3.734 1.00 2.90 C ATOM 849 CG1 VAL A 58 -10.018 10.905 3.776 1.00 3.34 C ATOM 850 CG2 VAL A 58 -10.974 9.096 2.337 1.00 3.59 C ATOM 0 H VAL A 58 -9.074 7.772 3.527 1.00 1.83 H new ATOM 0 HA VAL A 58 -10.444 9.134 5.749 1.00 2.29 H new ATOM 0 HB VAL A 58 -11.953 10.024 3.983 1.00 2.90 H new ATOM 0 HG11 VAL A 58 -10.340 11.636 3.035 1.00 3.34 H new ATOM 0 HG12 VAL A 58 -10.052 11.355 4.768 1.00 3.34 H new ATOM 0 HG13 VAL A 58 -8.998 10.590 3.555 1.00 3.34 H new ATOM 0 HG21 VAL A 58 -11.285 9.856 1.620 1.00 3.59 H new ATOM 0 HG22 VAL A 58 -9.979 8.735 2.075 1.00 3.59 H new ATOM 0 HG23 VAL A 58 -11.679 8.265 2.313 1.00 3.59 H new ATOM 860 N GLU A 59 -11.094 6.323 4.557 1.00 2.90 N ATOM 861 CA GLU A 59 -11.933 5.140 4.690 1.00 3.62 C ATOM 862 C GLU A 59 -11.721 4.504 6.055 1.00 3.99 C ATOM 863 O GLU A 59 -12.663 4.308 6.822 1.00 4.50 O ATOM 864 CB GLU A 59 -11.616 4.121 3.592 1.00 4.22 C ATOM 865 CG GLU A 59 -12.225 2.753 3.850 1.00 5.05 C ATOM 866 CD GLU A 59 -11.811 1.717 2.828 1.00 5.92 C ATOM 867 OE1 GLU A 59 -10.593 1.526 2.624 1.00 6.32 O ATOM 868 OE2 GLU A 59 -12.707 1.084 2.237 1.00 6.43 O ATOM 0 H GLU A 59 -10.149 6.131 4.224 1.00 2.90 H new ATOM 0 HA GLU A 59 -12.974 5.446 4.589 1.00 3.62 H new ATOM 0 HB2 GLU A 59 -11.981 4.500 2.637 1.00 4.22 H new ATOM 0 HB3 GLU A 59 -10.535 4.019 3.502 1.00 4.22 H new ATOM 0 HG2 GLU A 59 -11.932 2.413 4.843 1.00 5.05 H new ATOM 0 HG3 GLU A 59 -13.312 2.840 3.851 1.00 5.05 H new ATOM 875 N ARG A 60 -10.472 4.183 6.350 1.00 4.20 N ATOM 876 CA ARG A 60 -10.124 3.548 7.606 1.00 4.93 C ATOM 877 C ARG A 60 -9.766 4.600 8.644 1.00 5.45 C ATOM 878 O ARG A 60 -9.640 5.782 8.321 1.00 5.73 O ATOM 879 CB ARG A 60 -8.959 2.577 7.410 1.00 5.41 C ATOM 880 CG ARG A 60 -9.273 1.418 6.476 1.00 5.87 C ATOM 881 CD ARG A 60 -10.450 0.595 6.978 1.00 6.36 C ATOM 882 NE ARG A 60 -10.646 -0.618 6.192 1.00 6.75 N ATOM 883 CZ ARG A 60 -11.636 -1.487 6.395 1.00 7.45 C ATOM 884 NH1 ARG A 60 -12.559 -1.255 7.320 1.00 7.84 N ATOM 885 NH2 ARG A 60 -11.700 -2.590 5.662 1.00 8.03 N ATOM 0 H ARG A 60 -9.679 4.354 5.731 1.00 4.20 H new ATOM 0 HA ARG A 60 -10.987 2.984 7.961 1.00 4.93 H new ATOM 0 HB2 ARG A 60 -8.103 3.126 7.017 1.00 5.41 H new ATOM 0 HB3 ARG A 60 -8.663 2.179 8.381 1.00 5.41 H new ATOM 0 HG2 ARG A 60 -9.496 1.803 5.481 1.00 5.87 H new ATOM 0 HG3 ARG A 60 -8.395 0.778 6.382 1.00 5.87 H new ATOM 0 HD2 ARG A 60 -10.286 0.328 8.022 1.00 6.36 H new ATOM 0 HD3 ARG A 60 -11.356 1.200 6.943 1.00 6.36 H new ATOM 0 HE ARG A 60 -9.985 -0.813 5.441 1.00 6.75 H new ATOM 0 HH11 ARG A 60 -12.515 -0.406 7.883 1.00 7.84 H new ATOM 0 HH12 ARG A 60 -13.313 -1.926 7.468 1.00 7.84 H new ATOM 0 HH21 ARG A 60 -10.994 -2.769 4.948 1.00 8.03 H new ATOM 0 HH22 ARG A 60 -12.455 -3.259 5.812 1.00 8.03 H new ATOM 899 N SER A 61 -9.610 4.178 9.884 1.00 5.94 N ATOM 900 CA SER A 61 -9.285 5.095 10.957 1.00 6.75 C ATOM 901 C SER A 61 -8.203 4.506 11.857 1.00 7.47 C ATOM 902 O SER A 61 -8.546 3.810 12.834 1.00 7.86 O ATOM 903 CB SER A 61 -10.544 5.413 11.763 1.00 7.03 C ATOM 904 OG SER A 61 -11.574 5.911 10.919 1.00 7.20 O ATOM 905 OXT SER A 61 -7.006 4.733 11.574 1.00 7.87 O ATOM 0 H SER A 61 -9.703 3.204 10.173 1.00 5.94 H new ATOM 0 HA SER A 61 -8.899 6.020 10.528 1.00 6.75 H new ATOM 0 HB2 SER A 61 -10.890 4.515 12.274 1.00 7.03 H new ATOM 0 HB3 SER A 61 -10.312 6.149 12.533 1.00 7.03 H new ATOM 0 HG SER A 61 -12.371 6.106 11.455 1.00 7.20 H new TER 911 SER A 61