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 39 HIS : no HD1:sc= 1.08 K(o=1.2,f=-4.4!) USER MOD Set 1.2: A 47 CYS SG : rot 180:sc= 0.105 USER MOD Set 2.1: A 27 CYS SG : rot -39:sc= -0.224 USER MOD Set 2.2: A 30 CYS SG : rot 45:sc= 2.32 USER MOD Set 2.3: A 33 CYS SG : rot -112:sc= 1.05 USER MOD Set 2.4: A 49 CYS SG : rot 33:sc= 1.18 USER MOD Set 3.1: A 15 CYS SG : rot -50:sc= 2.42 USER MOD Set 3.2: A 18 CYS SG : rot -129:sc= 0.456 USER MOD Set 3.3: A 21 CYS SG : rot -18:sc= 0.504 USER MOD Set 3.4: A 54 CYS SG : rot 147:sc= 0.255 USER MOD Single : A 1 GLY N :NH3+ 178:sc= 0.202 (180deg=0.176) USER MOD Single : A 5 SER OG : rot 180:sc= -0.3 USER MOD Single : A 7 GLN : amide:sc= -1.15 K(o=-1.1,f=-0.096) USER MOD Single : A 9 MET CE :methyl -143:sc= -0.195 (180deg=-1.04) USER MOD Single : A 11 LYS NZ :NH3+ 133:sc= -0.103 (180deg=-0.537) USER MOD Single : A 22 GLN : amide:sc= 0.373 K(o=0.37,f=-0.54) USER MOD Single : A 24 THR OG1 : rot -37:sc= 0.601 USER MOD Single : A 31 SER OG : rot 180:sc= 0.0451 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.125 X(o=-0.12,f=-0.26) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.074 -12.478 9.998 1.00 17.98 N ATOM 2 CA GLY A 1 -9.519 -13.619 10.761 1.00 17.73 C ATOM 3 C GLY A 1 -9.096 -13.219 12.159 1.00 17.26 C ATOM 4 O GLY A 1 -8.386 -12.229 12.329 1.00 17.17 O ATOM 0 H1 GLY A 1 -10.319 -12.790 9.036 1.00 17.98 H new ATOM 0 H2 GLY A 1 -10.928 -12.124 10.475 1.00 17.98 H new ATOM 0 H3 GLY A 1 -9.366 -11.718 9.946 1.00 17.98 H new ATOM 0 HA2 GLY A 1 -10.265 -14.411 10.821 1.00 17.73 H new ATOM 0 HA3 GLY A 1 -8.662 -14.029 10.227 1.00 17.73 H new ATOM 10 N PRO A 2 -9.529 -13.966 13.187 1.00 17.10 N ATOM 11 CA PRO A 2 -9.142 -13.697 14.575 1.00 16.81 C ATOM 12 C PRO A 2 -7.660 -13.972 14.821 1.00 16.40 C ATOM 13 O PRO A 2 -7.095 -14.915 14.257 1.00 16.23 O ATOM 14 CB PRO A 2 -10.012 -14.660 15.386 1.00 16.96 C ATOM 15 CG PRO A 2 -10.370 -15.752 14.437 1.00 17.19 C ATOM 16 CD PRO A 2 -10.437 -15.120 13.076 1.00 17.34 C ATOM 0 HA PRO A 2 -9.287 -12.651 14.845 1.00 16.81 H new ATOM 0 HB2 PRO A 2 -9.471 -15.049 16.249 1.00 16.96 H new ATOM 0 HB3 PRO A 2 -10.903 -14.161 15.767 1.00 16.96 H new ATOM 0 HG2 PRO A 2 -9.625 -16.548 14.460 1.00 17.19 H new ATOM 0 HG3 PRO A 2 -11.326 -16.202 14.705 1.00 17.19 H new ATOM 0 HD2 PRO A 2 -10.115 -15.811 12.297 1.00 17.34 H new ATOM 0 HD3 PRO A 2 -11.452 -14.810 12.827 1.00 17.34 H new ATOM 24 N LEU A 3 -7.046 -13.149 15.668 1.00 16.40 N ATOM 25 CA LEU A 3 -5.616 -13.236 15.962 1.00 16.19 C ATOM 26 C LEU A 3 -4.793 -12.972 14.700 1.00 15.68 C ATOM 27 O LEU A 3 -3.947 -13.777 14.298 1.00 15.79 O ATOM 28 CB LEU A 3 -5.253 -14.597 16.573 1.00 16.65 C ATOM 29 CG LEU A 3 -3.803 -14.731 17.051 1.00 17.01 C ATOM 30 CD1 LEU A 3 -3.524 -13.773 18.198 1.00 17.40 C ATOM 31 CD2 LEU A 3 -3.508 -16.162 17.465 1.00 17.47 C ATOM 0 H LEU A 3 -7.526 -12.402 16.171 1.00 16.40 H new ATOM 0 HA LEU A 3 -5.378 -12.469 16.699 1.00 16.19 H new ATOM 0 HB2 LEU A 3 -5.916 -14.787 17.417 1.00 16.65 H new ATOM 0 HB3 LEU A 3 -5.448 -15.373 15.833 1.00 16.65 H new ATOM 0 HG LEU A 3 -3.145 -14.471 16.222 1.00 17.01 H new ATOM 0 HD11 LEU A 3 -2.489 -13.885 18.522 1.00 17.40 H new ATOM 0 HD12 LEU A 3 -3.692 -12.749 17.865 1.00 17.40 H new ATOM 0 HD13 LEU A 3 -4.191 -13.998 19.030 1.00 17.40 H new ATOM 0 HD21 LEU A 3 -2.474 -16.238 17.801 1.00 17.47 H new ATOM 0 HD22 LEU A 3 -4.176 -16.451 18.277 1.00 17.47 H new ATOM 0 HD23 LEU A 3 -3.662 -16.826 16.614 1.00 17.47 H new ATOM 43 N GLY A 4 -5.049 -11.834 14.080 1.00 15.28 N ATOM 44 CA GLY A 4 -4.331 -11.464 12.882 1.00 14.93 C ATOM 45 C GLY A 4 -4.824 -10.153 12.317 1.00 14.11 C ATOM 46 O GLY A 4 -5.657 -9.481 12.932 1.00 13.97 O ATOM 0 H GLY A 4 -5.746 -11.156 14.387 1.00 15.28 H new ATOM 0 HA2 GLY A 4 -3.267 -11.387 13.105 1.00 14.93 H new ATOM 0 HA3 GLY A 4 -4.444 -12.248 12.133 1.00 14.93 H new ATOM 50 N SER A 5 -4.313 -9.782 11.158 1.00 13.75 N ATOM 51 CA SER A 5 -4.731 -8.557 10.503 1.00 13.10 C ATOM 52 C SER A 5 -5.644 -8.882 9.326 1.00 12.39 C ATOM 53 O SER A 5 -6.764 -8.377 9.251 1.00 12.20 O ATOM 54 CB SER A 5 -3.509 -7.765 10.031 1.00 13.37 C ATOM 55 OG SER A 5 -3.882 -6.488 9.541 1.00 13.77 O ATOM 0 H SER A 5 -3.606 -10.313 10.650 1.00 13.75 H new ATOM 0 HA SER A 5 -5.284 -7.945 11.216 1.00 13.10 H new ATOM 0 HB2 SER A 5 -2.807 -7.649 10.856 1.00 13.37 H new ATOM 0 HB3 SER A 5 -2.993 -8.321 9.248 1.00 13.37 H new ATOM 0 HG SER A 5 -3.082 -6.004 9.248 1.00 13.77 H new ATOM 61 N GLU A 6 -5.157 -9.741 8.427 1.00 12.18 N ATOM 62 CA GLU A 6 -5.922 -10.172 7.258 1.00 11.72 C ATOM 63 C GLU A 6 -6.383 -8.968 6.434 1.00 10.78 C ATOM 64 O GLU A 6 -7.567 -8.620 6.421 1.00 10.60 O ATOM 65 CB GLU A 6 -7.127 -11.015 7.687 1.00 12.11 C ATOM 66 CG GLU A 6 -7.863 -11.671 6.529 1.00 12.47 C ATOM 67 CD GLU A 6 -9.225 -12.190 6.933 1.00 12.75 C ATOM 68 OE1 GLU A 6 -9.316 -13.331 7.431 1.00 12.98 O ATOM 69 OE2 GLU A 6 -10.217 -11.452 6.764 1.00 12.91 O ATOM 0 H GLU A 6 -4.227 -10.154 8.490 1.00 12.18 H new ATOM 0 HA GLU A 6 -5.271 -10.785 6.634 1.00 11.72 H new ATOM 0 HB2 GLU A 6 -6.790 -11.789 8.376 1.00 12.11 H new ATOM 0 HB3 GLU A 6 -7.824 -10.382 8.236 1.00 12.11 H new ATOM 0 HG2 GLU A 6 -7.977 -10.950 5.719 1.00 12.47 H new ATOM 0 HG3 GLU A 6 -7.264 -12.494 6.141 1.00 12.47 H new ATOM 76 N GLN A 7 -5.444 -8.326 5.761 1.00 10.39 N ATOM 77 CA GLN A 7 -5.766 -7.183 4.923 1.00 9.65 C ATOM 78 C GLN A 7 -5.638 -7.552 3.456 1.00 9.04 C ATOM 79 O GLN A 7 -6.617 -7.498 2.714 1.00 9.07 O ATOM 80 CB GLN A 7 -4.860 -5.997 5.254 1.00 9.91 C ATOM 81 CG GLN A 7 -5.076 -5.436 6.651 1.00 10.36 C ATOM 82 CD GLN A 7 -6.487 -4.909 6.869 1.00 10.71 C ATOM 83 OE1 GLN A 7 -7.013 -4.959 7.979 1.00 10.95 O ATOM 84 NE2 GLN A 7 -7.100 -4.385 5.820 1.00 10.97 N ATOM 0 H GLN A 7 -4.455 -8.575 5.778 1.00 10.39 H new ATOM 0 HA GLN A 7 -6.797 -6.892 5.122 1.00 9.65 H new ATOM 0 HB2 GLN A 7 -3.820 -6.306 5.153 1.00 9.91 H new ATOM 0 HB3 GLN A 7 -5.030 -5.206 4.524 1.00 9.91 H new ATOM 0 HG2 GLN A 7 -4.867 -6.214 7.385 1.00 10.36 H new ATOM 0 HG3 GLN A 7 -4.362 -4.631 6.828 1.00 10.36 H new ATOM 0 HE21 GLN A 7 -6.631 -4.361 4.915 1.00 10.97 H new ATOM 0 HE22 GLN A 7 -8.041 -4.005 5.917 1.00 10.97 H new ATOM 93 N ARG A 8 -4.428 -7.947 3.060 1.00 8.75 N ATOM 94 CA ARG A 8 -4.142 -8.349 1.685 1.00 8.41 C ATOM 95 C ARG A 8 -4.411 -7.211 0.707 1.00 7.82 C ATOM 96 O ARG A 8 -5.532 -7.050 0.214 1.00 7.93 O ATOM 97 CB ARG A 8 -4.960 -9.582 1.298 1.00 8.81 C ATOM 98 CG ARG A 8 -4.608 -10.823 2.101 1.00 9.15 C ATOM 99 CD ARG A 8 -5.421 -12.020 1.639 1.00 9.67 C ATOM 100 NE ARG A 8 -5.234 -12.283 0.215 1.00 10.26 N ATOM 101 CZ ARG A 8 -6.198 -12.717 -0.594 1.00 10.93 C ATOM 102 NH1 ARG A 8 -7.414 -12.959 -0.116 1.00 11.11 N ATOM 103 NH2 ARG A 8 -5.940 -12.911 -1.881 1.00 11.60 N ATOM 0 H ARG A 8 -3.621 -7.997 3.682 1.00 8.75 H new ATOM 0 HA ARG A 8 -3.083 -8.601 1.631 1.00 8.41 H new ATOM 0 HB2 ARG A 8 -6.019 -9.361 1.432 1.00 8.81 H new ATOM 0 HB3 ARG A 8 -4.809 -9.790 0.239 1.00 8.81 H new ATOM 0 HG2 ARG A 8 -3.545 -11.039 1.996 1.00 9.15 H new ATOM 0 HG3 ARG A 8 -4.793 -10.640 3.159 1.00 9.15 H new ATOM 0 HD2 ARG A 8 -5.131 -12.900 2.213 1.00 9.67 H new ATOM 0 HD3 ARG A 8 -6.477 -11.842 1.841 1.00 9.67 H new ATOM 0 HE ARG A 8 -4.309 -12.125 -0.184 1.00 10.26 H new ATOM 0 HH11 ARG A 8 -7.611 -12.812 0.874 1.00 11.11 H new ATOM 0 HH12 ARG A 8 -8.150 -13.291 -0.739 1.00 11.11 H new ATOM 0 HH21 ARG A 8 -5.006 -12.728 -2.247 1.00 11.60 H new ATOM 0 HH22 ARG A 8 -6.676 -13.243 -2.504 1.00 11.60 H new ATOM 117 N MET A 9 -3.368 -6.428 0.435 1.00 7.48 N ATOM 118 CA MET A 9 -3.452 -5.293 -0.482 1.00 7.21 C ATOM 119 C MET A 9 -4.350 -4.213 0.107 1.00 6.19 C ATOM 120 O MET A 9 -4.489 -4.117 1.329 1.00 6.29 O ATOM 121 CB MET A 9 -3.973 -5.736 -1.853 1.00 8.00 C ATOM 122 CG MET A 9 -3.129 -6.817 -2.509 1.00 8.69 C ATOM 123 SD MET A 9 -3.860 -7.439 -4.036 1.00 9.57 S ATOM 124 CE MET A 9 -5.416 -8.090 -3.431 1.00 10.21 C ATOM 0 H MET A 9 -2.443 -6.562 0.843 1.00 7.48 H new ATOM 0 HA MET A 9 -2.451 -4.884 -0.619 1.00 7.21 H new ATOM 0 HB2 MET A 9 -4.994 -6.102 -1.743 1.00 8.00 H new ATOM 0 HB3 MET A 9 -4.014 -4.870 -2.513 1.00 8.00 H new ATOM 0 HG2 MET A 9 -2.137 -6.419 -2.722 1.00 8.69 H new ATOM 0 HG3 MET A 9 -2.998 -7.644 -1.811 1.00 8.69 H new ATOM 0 HE1 MET A 9 -5.665 -9.002 -3.974 1.00 10.21 H new ATOM 0 HE2 MET A 9 -5.328 -8.313 -2.368 1.00 10.21 H new ATOM 0 HE3 MET A 9 -6.203 -7.351 -3.583 1.00 10.21 H new ATOM 134 N PHE A 10 -4.955 -3.398 -0.744 1.00 5.50 N ATOM 135 CA PHE A 10 -5.866 -2.373 -0.268 1.00 4.63 C ATOM 136 C PHE A 10 -7.203 -2.985 0.106 1.00 4.67 C ATOM 137 O PHE A 10 -7.745 -3.824 -0.618 1.00 4.98 O ATOM 138 CB PHE A 10 -6.061 -1.278 -1.316 1.00 4.51 C ATOM 139 CG PHE A 10 -4.887 -0.351 -1.425 1.00 4.90 C ATOM 140 CD1 PHE A 10 -4.691 0.653 -0.497 1.00 5.06 C ATOM 141 CD2 PHE A 10 -3.984 -0.485 -2.467 1.00 5.56 C ATOM 142 CE1 PHE A 10 -3.614 1.508 -0.603 1.00 5.85 C ATOM 143 CE2 PHE A 10 -2.904 0.367 -2.577 1.00 6.28 C ATOM 144 CZ PHE A 10 -2.711 1.359 -1.613 1.00 6.41 C ATOM 0 H PHE A 10 -4.833 -3.427 -1.756 1.00 5.50 H new ATOM 0 HA PHE A 10 -5.425 -1.919 0.619 1.00 4.63 H new ATOM 0 HB2 PHE A 10 -6.242 -1.740 -2.286 1.00 4.51 H new ATOM 0 HB3 PHE A 10 -6.951 -0.700 -1.067 1.00 4.51 H new ATOM 0 HD1 PHE A 10 -5.388 0.770 0.320 1.00 5.06 H new ATOM 0 HD2 PHE A 10 -4.127 -1.264 -3.201 1.00 5.56 H new ATOM 0 HE1 PHE A 10 -3.485 2.301 0.119 1.00 5.85 H new ATOM 0 HE2 PHE A 10 -2.214 0.268 -3.402 1.00 6.28 H new ATOM 0 HZ PHE A 10 -1.848 2.006 -1.668 1.00 6.41 H new ATOM 154 N LYS A 11 -7.722 -2.562 1.243 1.00 4.87 N ATOM 155 CA LYS A 11 -8.973 -3.083 1.756 1.00 5.41 C ATOM 156 C LYS A 11 -9.666 -2.011 2.581 1.00 5.00 C ATOM 157 O LYS A 11 -9.224 -1.691 3.686 1.00 5.52 O ATOM 158 CB LYS A 11 -8.714 -4.325 2.611 1.00 6.37 C ATOM 159 CG LYS A 11 -9.978 -5.065 3.012 1.00 7.03 C ATOM 160 CD LYS A 11 -9.663 -6.269 3.883 1.00 8.06 C ATOM 161 CE LYS A 11 -10.900 -7.113 4.132 1.00 8.85 C ATOM 162 NZ LYS A 11 -11.482 -7.628 2.864 1.00 9.52 N ATOM 0 H LYS A 11 -7.290 -1.851 1.834 1.00 4.87 H new ATOM 0 HA LYS A 11 -9.616 -3.365 0.922 1.00 5.41 H new ATOM 0 HB2 LYS A 11 -8.065 -5.005 2.060 1.00 6.37 H new ATOM 0 HB3 LYS A 11 -8.176 -4.029 3.511 1.00 6.37 H new ATOM 0 HG2 LYS A 11 -10.642 -4.389 3.550 1.00 7.03 H new ATOM 0 HG3 LYS A 11 -10.510 -5.390 2.118 1.00 7.03 H new ATOM 0 HD2 LYS A 11 -8.897 -6.877 3.402 1.00 8.06 H new ATOM 0 HD3 LYS A 11 -9.252 -5.933 4.835 1.00 8.06 H new ATOM 0 HE2 LYS A 11 -10.644 -7.951 4.781 1.00 8.85 H new ATOM 0 HE3 LYS A 11 -11.646 -6.518 4.659 1.00 8.85 H new ATOM 0 HZ1 LYS A 11 -11.690 -8.642 2.964 1.00 9.52 H new ATOM 0 HZ2 LYS A 11 -12.361 -7.114 2.651 1.00 9.52 H new ATOM 0 HZ3 LYS A 11 -10.803 -7.489 2.089 1.00 9.52 H new ATOM 176 N ARG A 12 -10.716 -1.430 2.002 1.00 4.45 N ATOM 177 CA ARG A 12 -11.504 -0.354 2.621 1.00 4.48 C ATOM 178 C ARG A 12 -10.729 0.965 2.678 1.00 3.77 C ATOM 179 O ARG A 12 -11.324 2.043 2.667 1.00 4.21 O ATOM 180 CB ARG A 12 -11.995 -0.750 4.012 1.00 5.12 C ATOM 181 CG ARG A 12 -12.886 -1.980 4.005 1.00 5.85 C ATOM 182 CD ARG A 12 -13.515 -2.223 5.363 1.00 6.62 C ATOM 183 NE ARG A 12 -14.388 -1.123 5.768 1.00 7.28 N ATOM 184 CZ ARG A 12 -15.213 -1.171 6.811 1.00 8.13 C ATOM 185 NH1 ARG A 12 -15.295 -2.274 7.546 1.00 8.44 N ATOM 186 NH2 ARG A 12 -15.955 -0.115 7.112 1.00 8.89 N ATOM 0 H ARG A 12 -11.052 -1.694 1.076 1.00 4.45 H new ATOM 0 HA ARG A 12 -12.375 -0.198 1.984 1.00 4.48 H new ATOM 0 HB2 ARG A 12 -11.134 -0.937 4.654 1.00 5.12 H new ATOM 0 HB3 ARG A 12 -12.543 0.085 4.448 1.00 5.12 H new ATOM 0 HG2 ARG A 12 -13.670 -1.858 3.257 1.00 5.85 H new ATOM 0 HG3 ARG A 12 -12.301 -2.852 3.714 1.00 5.85 H new ATOM 0 HD2 ARG A 12 -14.088 -3.150 5.336 1.00 6.62 H new ATOM 0 HD3 ARG A 12 -12.730 -2.355 6.107 1.00 6.62 H new ATOM 0 HE ARG A 12 -14.363 -0.265 5.217 1.00 7.28 H new ATOM 0 HH11 ARG A 12 -14.725 -3.087 7.312 1.00 8.44 H new ATOM 0 HH12 ARG A 12 -15.928 -2.309 8.345 1.00 8.44 H new ATOM 0 HH21 ARG A 12 -15.893 0.731 6.545 1.00 8.89 H new ATOM 0 HH22 ARG A 12 -16.589 -0.148 7.911 1.00 8.89 H new ATOM 200 N VAL A 13 -9.411 0.880 2.748 1.00 3.08 N ATOM 201 CA VAL A 13 -8.563 2.062 2.695 1.00 2.79 C ATOM 202 C VAL A 13 -8.155 2.360 1.256 1.00 2.20 C ATOM 203 O VAL A 13 -7.466 3.345 0.982 1.00 2.68 O ATOM 204 CB VAL A 13 -7.300 1.907 3.571 1.00 3.52 C ATOM 205 CG1 VAL A 13 -7.676 1.859 5.044 1.00 4.24 C ATOM 206 CG2 VAL A 13 -6.516 0.662 3.179 1.00 4.07 C ATOM 0 H VAL A 13 -8.902 0.001 2.842 1.00 3.08 H new ATOM 0 HA VAL A 13 -9.146 2.894 3.090 1.00 2.79 H new ATOM 0 HB VAL A 13 -6.663 2.775 3.404 1.00 3.52 H new ATOM 0 HG11 VAL A 13 -6.774 1.750 5.646 1.00 4.24 H new ATOM 0 HG12 VAL A 13 -8.187 2.782 5.319 1.00 4.24 H new ATOM 0 HG13 VAL A 13 -8.337 1.011 5.223 1.00 4.24 H new ATOM 0 HG21 VAL A 13 -5.632 0.575 3.810 1.00 4.07 H new ATOM 0 HG22 VAL A 13 -7.143 -0.220 3.310 1.00 4.07 H new ATOM 0 HG23 VAL A 13 -6.211 0.738 2.135 1.00 4.07 H new ATOM 216 N GLY A 14 -8.594 1.510 0.336 1.00 1.80 N ATOM 217 CA GLY A 14 -8.311 1.724 -1.066 1.00 1.77 C ATOM 218 C GLY A 14 -9.221 2.778 -1.653 1.00 1.79 C ATOM 219 O GLY A 14 -10.208 2.461 -2.316 1.00 2.15 O ATOM 0 H GLY A 14 -9.143 0.674 0.539 1.00 1.80 H new ATOM 0 HA2 GLY A 14 -7.272 2.029 -1.187 1.00 1.77 H new ATOM 0 HA3 GLY A 14 -8.435 0.788 -1.611 1.00 1.77 H new ATOM 223 N CYS A 15 -8.893 4.036 -1.389 1.00 1.51 N ATOM 224 CA CYS A 15 -9.723 5.156 -1.811 1.00 1.58 C ATOM 225 C CYS A 15 -9.804 5.248 -3.334 1.00 1.54 C ATOM 226 O CYS A 15 -10.781 5.752 -3.887 1.00 1.81 O ATOM 227 CB CYS A 15 -9.181 6.471 -1.231 1.00 1.49 C ATOM 228 SG CYS A 15 -7.662 7.076 -2.013 1.00 1.54 S ATOM 0 H CYS A 15 -8.051 4.307 -0.881 1.00 1.51 H new ATOM 0 HA CYS A 15 -10.730 4.985 -1.430 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -9.951 7.237 -1.323 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -8.995 6.333 -0.166 1.00 1.49 H new ATOM 0 HG CYS A 15 -6.789 6.114 -2.066 1.00 1.54 H new ATOM 233 N GLY A 16 -8.765 4.752 -4.004 1.00 1.34 N ATOM 234 CA GLY A 16 -8.710 4.801 -5.453 1.00 1.36 C ATOM 235 C GLY A 16 -8.487 6.205 -5.984 1.00 1.23 C ATOM 236 O GLY A 16 -8.558 6.436 -7.190 1.00 1.31 O ATOM 0 H GLY A 16 -7.956 4.314 -3.563 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -7.907 4.153 -5.804 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -9.640 4.406 -5.861 1.00 1.36 H new ATOM 240 N GLU A 17 -8.212 7.142 -5.086 1.00 1.13 N ATOM 241 CA GLU A 17 -8.033 8.534 -5.468 1.00 1.11 C ATOM 242 C GLU A 17 -6.594 8.989 -5.239 1.00 0.93 C ATOM 243 O GLU A 17 -6.019 9.684 -6.076 1.00 0.95 O ATOM 244 CB GLU A 17 -8.996 9.421 -4.682 1.00 1.32 C ATOM 245 CG GLU A 17 -10.458 9.062 -4.887 1.00 1.55 C ATOM 246 CD GLU A 17 -11.385 9.895 -4.030 1.00 2.06 C ATOM 247 OE1 GLU A 17 -11.541 9.573 -2.832 1.00 2.66 O ATOM 248 OE2 GLU A 17 -11.954 10.883 -4.545 1.00 2.12 O ATOM 0 H GLU A 17 -8.108 6.962 -4.087 1.00 1.13 H new ATOM 0 HA GLU A 17 -8.250 8.624 -6.532 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -8.758 9.350 -3.621 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -8.841 10.460 -4.974 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -10.718 9.198 -5.937 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -10.605 8.007 -4.656 1.00 1.55 H new ATOM 255 N CYS A 18 -6.006 8.587 -4.117 1.00 0.84 N ATOM 256 CA CYS A 18 -4.642 8.989 -3.800 1.00 0.76 C ATOM 257 C CYS A 18 -3.650 8.122 -4.568 1.00 0.59 C ATOM 258 O CYS A 18 -3.970 6.981 -4.919 1.00 0.55 O ATOM 259 CB CYS A 18 -4.371 8.897 -2.289 1.00 0.84 C ATOM 260 SG CYS A 18 -3.927 7.245 -1.691 1.00 1.26 S ATOM 0 H CYS A 18 -6.448 7.989 -3.419 1.00 0.84 H new ATOM 0 HA CYS A 18 -4.516 10.029 -4.101 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -3.566 9.587 -2.037 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -5.259 9.234 -1.754 1.00 0.84 H new ATOM 0 HG CYS A 18 -4.676 6.936 -0.675 1.00 1.26 H new ATOM 265 N ALA A 19 -2.468 8.676 -4.835 1.00 0.62 N ATOM 266 CA ALA A 19 -1.436 8.008 -5.632 1.00 0.59 C ATOM 267 C ALA A 19 -1.252 6.547 -5.231 1.00 0.46 C ATOM 268 O ALA A 19 -1.377 5.655 -6.063 1.00 0.49 O ATOM 269 CB ALA A 19 -0.118 8.756 -5.510 1.00 0.74 C ATOM 0 H ALA A 19 -2.197 9.602 -4.505 1.00 0.62 H new ATOM 0 HA ALA A 19 -1.767 8.019 -6.670 1.00 0.59 H new ATOM 0 HB1 ALA A 19 0.643 8.252 -6.106 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -0.244 9.777 -5.871 1.00 0.74 H new ATOM 0 HB3 ALA A 19 0.194 8.776 -4.466 1.00 0.74 H new ATOM 275 N ALA A 20 -0.981 6.322 -3.946 1.00 0.37 N ATOM 276 CA ALA A 20 -0.714 4.991 -3.406 1.00 0.32 C ATOM 277 C ALA A 20 -1.753 3.957 -3.834 1.00 0.29 C ATOM 278 O ALA A 20 -1.402 2.837 -4.195 1.00 0.35 O ATOM 279 CB ALA A 20 -0.651 5.057 -1.890 1.00 0.36 C ATOM 0 H ALA A 20 -0.940 7.063 -3.247 1.00 0.37 H new ATOM 0 HA ALA A 20 0.244 4.667 -3.812 1.00 0.32 H new ATOM 0 HB1 ALA A 20 -0.452 4.063 -1.490 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.147 5.736 -1.588 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.603 5.420 -1.502 1.00 0.36 H new ATOM 285 N CYS A 21 -3.023 4.340 -3.810 1.00 0.32 N ATOM 286 CA CYS A 21 -4.104 3.412 -4.135 1.00 0.42 C ATOM 287 C CYS A 21 -4.156 3.101 -5.631 1.00 0.47 C ATOM 288 O CYS A 21 -4.796 2.137 -6.050 1.00 0.59 O ATOM 289 CB CYS A 21 -5.448 3.963 -3.659 1.00 0.53 C ATOM 290 SG CYS A 21 -5.655 3.943 -1.862 1.00 0.64 S ATOM 0 H CYS A 21 -3.331 5.282 -3.570 1.00 0.32 H new ATOM 0 HA CYS A 21 -3.899 2.478 -3.611 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.556 4.987 -4.016 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -6.250 3.381 -4.114 1.00 0.53 H new ATOM 0 HG CYS A 21 -4.788 3.130 -1.334 1.00 0.64 H new ATOM 295 N GLN A 22 -3.489 3.922 -6.427 1.00 0.49 N ATOM 296 CA GLN A 22 -3.431 3.716 -7.869 1.00 0.62 C ATOM 297 C GLN A 22 -2.245 2.826 -8.221 1.00 0.56 C ATOM 298 O GLN A 22 -2.192 2.220 -9.293 1.00 0.63 O ATOM 299 CB GLN A 22 -3.306 5.059 -8.583 1.00 0.78 C ATOM 300 CG GLN A 22 -4.379 6.059 -8.186 1.00 0.91 C ATOM 301 CD GLN A 22 -4.188 7.405 -8.847 1.00 1.45 C ATOM 302 OE1 GLN A 22 -3.675 7.495 -9.959 1.00 2.02 O ATOM 303 NE2 GLN A 22 -4.586 8.463 -8.166 1.00 1.87 N ATOM 0 H GLN A 22 -2.978 4.741 -6.099 1.00 0.49 H new ATOM 0 HA GLN A 22 -4.349 3.227 -8.194 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -2.326 5.485 -8.369 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -3.354 4.895 -9.660 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -5.358 5.662 -8.454 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -4.371 6.185 -7.103 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -5.008 8.347 -7.245 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -4.472 9.396 -8.561 1.00 1.87 H new ATOM 312 N VAL A 23 -1.305 2.764 -7.294 1.00 0.48 N ATOM 313 CA VAL A 23 -0.088 1.985 -7.447 1.00 0.48 C ATOM 314 C VAL A 23 -0.379 0.497 -7.222 1.00 0.49 C ATOM 315 O VAL A 23 -1.381 0.148 -6.598 1.00 0.85 O ATOM 316 CB VAL A 23 0.968 2.481 -6.429 1.00 0.49 C ATOM 317 CG1 VAL A 23 2.309 1.800 -6.613 1.00 0.57 C ATOM 318 CG2 VAL A 23 1.129 3.986 -6.529 1.00 0.55 C ATOM 0 H VAL A 23 -1.366 3.259 -6.404 1.00 0.48 H new ATOM 0 HA VAL A 23 0.296 2.112 -8.459 1.00 0.48 H new ATOM 0 HB VAL A 23 0.604 2.219 -5.435 1.00 0.49 H new ATOM 0 HG11 VAL A 23 3.015 2.182 -5.876 1.00 0.57 H new ATOM 0 HG12 VAL A 23 2.192 0.724 -6.480 1.00 0.57 H new ATOM 0 HG13 VAL A 23 2.686 2.003 -7.615 1.00 0.57 H new ATOM 0 HG21 VAL A 23 1.874 4.321 -5.808 1.00 0.55 H new ATOM 0 HG22 VAL A 23 1.453 4.251 -7.535 1.00 0.55 H new ATOM 0 HG23 VAL A 23 0.175 4.469 -6.316 1.00 0.55 H new ATOM 328 N THR A 24 0.468 -0.376 -7.749 1.00 0.51 N ATOM 329 CA THR A 24 0.326 -1.802 -7.495 1.00 0.58 C ATOM 330 C THR A 24 1.691 -2.470 -7.299 1.00 0.54 C ATOM 331 O THR A 24 1.779 -3.686 -7.119 1.00 0.65 O ATOM 332 CB THR A 24 -0.458 -2.500 -8.633 1.00 0.73 C ATOM 333 OG1 THR A 24 -0.716 -3.871 -8.296 1.00 1.46 O ATOM 334 CG2 THR A 24 0.296 -2.437 -9.953 1.00 1.29 C ATOM 0 H THR A 24 1.253 -0.125 -8.349 1.00 0.51 H new ATOM 0 HA THR A 24 -0.243 -1.912 -6.572 1.00 0.58 H new ATOM 0 HB THR A 24 -1.402 -1.968 -8.750 1.00 0.73 H new ATOM 0 HG1 THR A 24 0.052 -4.239 -7.810 1.00 1.46 H new ATOM 0 HG21 THR A 24 -0.285 -2.937 -10.728 1.00 1.29 H new ATOM 0 HG22 THR A 24 0.453 -1.395 -10.233 1.00 1.29 H new ATOM 0 HG23 THR A 24 1.260 -2.933 -9.845 1.00 1.29 H new ATOM 342 N GLU A 25 2.750 -1.666 -7.318 1.00 0.52 N ATOM 343 CA GLU A 25 4.113 -2.174 -7.178 1.00 0.58 C ATOM 344 C GLU A 25 4.922 -1.275 -6.253 1.00 0.53 C ATOM 345 O GLU A 25 4.430 -0.249 -5.781 1.00 0.61 O ATOM 346 CB GLU A 25 4.809 -2.206 -8.540 1.00 0.75 C ATOM 347 CG GLU A 25 4.053 -2.967 -9.611 1.00 0.99 C ATOM 348 CD GLU A 25 4.537 -2.621 -11.000 1.00 1.49 C ATOM 349 OE1 GLU A 25 3.994 -1.673 -11.607 1.00 1.88 O ATOM 350 OE2 GLU A 25 5.455 -3.306 -11.497 1.00 1.72 O ATOM 0 H GLU A 25 2.691 -0.654 -7.430 1.00 0.52 H new ATOM 0 HA GLU A 25 4.054 -3.180 -6.763 1.00 0.58 H new ATOM 0 HB2 GLU A 25 4.964 -1.182 -8.880 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.795 -2.655 -8.420 1.00 0.75 H new ATOM 0 HG2 GLU A 25 4.167 -4.038 -9.444 1.00 0.99 H new ATOM 0 HG3 GLU A 25 2.989 -2.744 -9.532 1.00 0.99 H new ATOM 357 N ASP A 26 6.159 -1.666 -5.991 1.00 0.52 N ATOM 358 CA ASP A 26 7.113 -0.776 -5.354 1.00 0.58 C ATOM 359 C ASP A 26 7.452 0.350 -6.326 1.00 0.47 C ATOM 360 O ASP A 26 7.969 0.110 -7.416 1.00 0.51 O ATOM 361 CB ASP A 26 8.372 -1.536 -4.909 1.00 0.76 C ATOM 362 CG ASP A 26 8.994 -2.370 -6.013 1.00 0.85 C ATOM 363 OD1 ASP A 26 8.473 -3.464 -6.303 1.00 0.86 O ATOM 364 OD2 ASP A 26 10.001 -1.927 -6.604 1.00 1.08 O ATOM 0 H ASP A 26 6.524 -2.593 -6.210 1.00 0.52 H new ATOM 0 HA ASP A 26 6.672 -0.352 -4.452 1.00 0.58 H new ATOM 0 HB2 ASP A 26 9.109 -0.821 -4.545 1.00 0.76 H new ATOM 0 HB3 ASP A 26 8.118 -2.186 -4.072 1.00 0.76 H new ATOM 369 N CYS A 27 7.116 1.573 -5.933 1.00 0.45 N ATOM 370 CA CYS A 27 7.164 2.720 -6.832 1.00 0.51 C ATOM 371 C CYS A 27 8.561 2.979 -7.410 1.00 0.52 C ATOM 372 O CYS A 27 8.695 3.515 -8.510 1.00 0.64 O ATOM 373 CB CYS A 27 6.672 3.970 -6.106 1.00 0.60 C ATOM 374 SG CYS A 27 7.912 4.736 -5.038 1.00 0.99 S ATOM 0 H CYS A 27 6.804 1.797 -4.988 1.00 0.45 H new ATOM 0 HA CYS A 27 6.511 2.484 -7.672 1.00 0.51 H new ATOM 0 HB2 CYS A 27 6.342 4.701 -6.845 1.00 0.60 H new ATOM 0 HB3 CYS A 27 5.801 3.709 -5.505 1.00 0.60 H new ATOM 0 HG CYS A 27 8.593 3.810 -4.431 1.00 0.99 H new ATOM 379 N GLY A 28 9.596 2.600 -6.668 1.00 0.47 N ATOM 380 CA GLY A 28 10.952 2.863 -7.109 1.00 0.61 C ATOM 381 C GLY A 28 11.411 4.279 -6.800 1.00 0.70 C ATOM 382 O GLY A 28 12.363 4.769 -7.402 1.00 0.88 O ATOM 0 H GLY A 28 9.520 2.117 -5.773 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.628 2.155 -6.630 1.00 0.61 H new ATOM 0 HA3 GLY A 28 11.019 2.691 -8.183 1.00 0.61 H new ATOM 386 N ALA A 29 10.741 4.938 -5.856 1.00 0.65 N ATOM 387 CA ALA A 29 11.111 6.298 -5.470 1.00 0.81 C ATOM 388 C ALA A 29 11.367 6.446 -3.964 1.00 0.73 C ATOM 389 O ALA A 29 11.821 7.501 -3.521 1.00 0.96 O ATOM 390 CB ALA A 29 10.038 7.279 -5.916 1.00 1.05 C ATOM 0 H ALA A 29 9.944 4.555 -5.347 1.00 0.65 H new ATOM 0 HA ALA A 29 12.051 6.523 -5.973 1.00 0.81 H new ATOM 0 HB1 ALA A 29 10.324 8.289 -5.623 1.00 1.05 H new ATOM 0 HB2 ALA A 29 9.930 7.232 -7.000 1.00 1.05 H new ATOM 0 HB3 ALA A 29 9.090 7.020 -5.445 1.00 1.05 H new ATOM 396 N CYS A 30 11.098 5.408 -3.168 1.00 0.53 N ATOM 397 CA CYS A 30 11.332 5.504 -1.726 1.00 0.54 C ATOM 398 C CYS A 30 12.674 4.891 -1.402 1.00 0.47 C ATOM 399 O CYS A 30 12.951 3.769 -1.817 1.00 0.45 O ATOM 400 CB CYS A 30 10.280 4.747 -0.912 1.00 0.67 C ATOM 401 SG CYS A 30 8.574 5.007 -1.403 1.00 0.78 S ATOM 0 H CYS A 30 10.727 4.513 -3.487 1.00 0.53 H new ATOM 0 HA CYS A 30 11.287 6.561 -1.465 1.00 0.54 H new ATOM 0 HB2 CYS A 30 10.498 3.681 -0.975 1.00 0.67 H new ATOM 0 HB3 CYS A 30 10.384 5.032 0.135 1.00 0.67 H new ATOM 0 HG CYS A 30 8.479 4.931 -2.697 1.00 0.78 H new ATOM 406 N SER A 31 13.490 5.609 -0.647 1.00 0.63 N ATOM 407 CA SER A 31 14.744 5.069 -0.147 1.00 0.74 C ATOM 408 C SER A 31 14.516 3.735 0.575 1.00 0.66 C ATOM 409 O SER A 31 15.431 2.929 0.712 1.00 0.74 O ATOM 410 CB SER A 31 15.414 6.088 0.772 1.00 1.00 C ATOM 411 OG SER A 31 14.448 6.801 1.529 1.00 1.64 O ATOM 0 H SER A 31 13.305 6.572 -0.366 1.00 0.63 H new ATOM 0 HA SER A 31 15.406 4.873 -0.990 1.00 0.74 H new ATOM 0 HB2 SER A 31 16.104 5.578 1.444 1.00 1.00 H new ATOM 0 HB3 SER A 31 16.004 6.786 0.178 1.00 1.00 H new ATOM 0 HG SER A 31 14.900 7.447 2.111 1.00 1.64 H new ATOM 417 N THR A 32 13.283 3.521 1.035 1.00 0.59 N ATOM 418 CA THR A 32 12.890 2.257 1.636 1.00 0.62 C ATOM 419 C THR A 32 12.618 1.184 0.569 1.00 0.56 C ATOM 420 O THR A 32 13.226 0.115 0.593 1.00 0.69 O ATOM 421 CB THR A 32 11.632 2.434 2.510 1.00 0.69 C ATOM 422 OG1 THR A 32 11.823 3.520 3.424 1.00 1.07 O ATOM 423 CG2 THR A 32 11.330 1.166 3.290 1.00 0.90 C ATOM 0 H THR A 32 12.537 4.216 1.000 1.00 0.59 H new ATOM 0 HA THR A 32 13.722 1.927 2.258 1.00 0.62 H new ATOM 0 HB THR A 32 10.789 2.649 1.853 1.00 0.69 H new ATOM 0 HG1 THR A 32 11.020 3.629 3.975 1.00 1.07 H new ATOM 0 HG21 THR A 32 10.438 1.317 3.898 1.00 0.90 H new ATOM 0 HG22 THR A 32 11.160 0.343 2.595 1.00 0.90 H new ATOM 0 HG23 THR A 32 12.174 0.927 3.937 1.00 0.90 H new ATOM 431 N CYS A 33 11.713 1.466 -0.377 1.00 0.43 N ATOM 432 CA CYS A 33 11.322 0.457 -1.363 1.00 0.53 C ATOM 433 C CYS A 33 12.467 0.152 -2.338 1.00 0.58 C ATOM 434 O CYS A 33 12.452 -0.871 -3.020 1.00 0.70 O ATOM 435 CB CYS A 33 10.012 0.840 -2.100 1.00 0.63 C ATOM 436 SG CYS A 33 10.090 2.226 -3.270 1.00 0.62 S ATOM 0 H CYS A 33 11.247 2.368 -0.478 1.00 0.43 H new ATOM 0 HA CYS A 33 11.112 -0.463 -0.818 1.00 0.53 H new ATOM 0 HB2 CYS A 33 9.660 -0.039 -2.641 1.00 0.63 H new ATOM 0 HB3 CYS A 33 9.258 1.075 -1.348 1.00 0.63 H new ATOM 0 HG CYS A 33 9.410 3.229 -2.800 1.00 0.62 H new ATOM 441 N LEU A 34 13.468 1.029 -2.377 1.00 0.55 N ATOM 442 CA LEU A 34 14.652 0.823 -3.216 1.00 0.69 C ATOM 443 C LEU A 34 15.613 -0.189 -2.601 1.00 0.81 C ATOM 444 O LEU A 34 16.513 -0.686 -3.279 1.00 0.97 O ATOM 445 CB LEU A 34 15.392 2.145 -3.450 1.00 0.69 C ATOM 446 CG LEU A 34 14.956 2.939 -4.683 1.00 0.78 C ATOM 447 CD1 LEU A 34 13.462 3.168 -4.675 1.00 1.09 C ATOM 448 CD2 LEU A 34 15.692 4.268 -4.748 1.00 1.14 C ATOM 0 H LEU A 34 13.485 1.893 -1.836 1.00 0.55 H new ATOM 0 HA LEU A 34 14.299 0.430 -4.169 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.261 2.775 -2.570 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.458 1.934 -3.535 1.00 0.69 H new ATOM 0 HG LEU A 34 15.209 2.355 -5.568 1.00 0.78 H new ATOM 0 HD11 LEU A 34 13.176 3.734 -5.561 1.00 1.09 H new ATOM 0 HD12 LEU A 34 12.947 2.208 -4.676 1.00 1.09 H new ATOM 0 HD13 LEU A 34 13.184 3.727 -3.782 1.00 1.09 H new ATOM 0 HD21 LEU A 34 15.370 4.820 -5.631 1.00 1.14 H new ATOM 0 HD22 LEU A 34 15.469 4.851 -3.855 1.00 1.14 H new ATOM 0 HD23 LEU A 34 16.765 4.087 -4.805 1.00 1.14 H new ATOM 460 N LEU A 35 15.426 -0.496 -1.322 1.00 0.82 N ATOM 461 CA LEU A 35 16.339 -1.385 -0.609 1.00 1.01 C ATOM 462 C LEU A 35 16.075 -2.847 -0.948 1.00 1.17 C ATOM 463 O LEU A 35 16.853 -3.729 -0.579 1.00 1.41 O ATOM 464 CB LEU A 35 16.224 -1.178 0.903 1.00 1.08 C ATOM 465 CG LEU A 35 16.597 0.217 1.408 1.00 1.08 C ATOM 466 CD1 LEU A 35 16.390 0.312 2.911 1.00 1.26 C ATOM 467 CD2 LEU A 35 18.036 0.554 1.048 1.00 1.20 C ATOM 0 H LEU A 35 14.653 -0.144 -0.758 1.00 0.82 H new ATOM 0 HA LEU A 35 17.350 -1.136 -0.930 1.00 1.01 H new ATOM 0 HB2 LEU A 35 15.199 -1.392 1.204 1.00 1.08 H new ATOM 0 HB3 LEU A 35 16.862 -1.908 1.401 1.00 1.08 H new ATOM 0 HG LEU A 35 15.944 0.941 0.921 1.00 1.08 H new ATOM 0 HD11 LEU A 35 16.660 1.311 3.253 1.00 1.26 H new ATOM 0 HD12 LEU A 35 15.344 0.118 3.147 1.00 1.26 H new ATOM 0 HD13 LEU A 35 17.017 -0.425 3.412 1.00 1.26 H new ATOM 0 HD21 LEU A 35 18.280 1.550 1.417 1.00 1.20 H new ATOM 0 HD22 LEU A 35 18.705 -0.175 1.504 1.00 1.20 H new ATOM 0 HD23 LEU A 35 18.156 0.529 -0.035 1.00 1.20 H new ATOM 479 N GLN A 36 14.969 -3.089 -1.655 1.00 1.26 N ATOM 480 CA GLN A 36 14.592 -4.431 -2.102 1.00 1.49 C ATOM 481 C GLN A 36 14.407 -5.381 -0.924 1.00 1.78 C ATOM 482 O GLN A 36 14.688 -6.577 -1.026 1.00 2.13 O ATOM 483 CB GLN A 36 15.639 -4.992 -3.070 1.00 1.87 C ATOM 484 CG GLN A 36 15.737 -4.229 -4.381 1.00 2.28 C ATOM 485 CD GLN A 36 14.449 -4.281 -5.177 1.00 2.96 C ATOM 486 OE1 GLN A 36 13.581 -3.420 -5.039 1.00 3.43 O ATOM 487 NE2 GLN A 36 14.309 -5.302 -6.005 1.00 3.64 N ATOM 0 H GLN A 36 14.311 -2.361 -1.933 1.00 1.26 H new ATOM 0 HA GLN A 36 13.638 -4.347 -2.622 1.00 1.49 H new ATOM 0 HB2 GLN A 36 16.613 -4.982 -2.582 1.00 1.87 H new ATOM 0 HB3 GLN A 36 15.400 -6.034 -3.284 1.00 1.87 H new ATOM 0 HG2 GLN A 36 15.992 -3.189 -4.175 1.00 2.28 H new ATOM 0 HG3 GLN A 36 16.548 -4.644 -4.980 1.00 2.28 H new ATOM 0 HE21 GLN A 36 15.053 -5.995 -6.091 1.00 3.64 H new ATOM 0 HE22 GLN A 36 13.457 -5.397 -6.558 1.00 3.64 H new ATOM 496 N LEU A 37 13.916 -4.849 0.184 1.00 2.08 N ATOM 497 CA LEU A 37 13.723 -5.641 1.389 1.00 2.72 C ATOM 498 C LEU A 37 12.437 -6.449 1.308 1.00 2.85 C ATOM 499 O LEU A 37 11.357 -5.892 1.093 1.00 2.81 O ATOM 500 CB LEU A 37 13.686 -4.744 2.627 1.00 3.31 C ATOM 501 CG LEU A 37 14.966 -3.954 2.904 1.00 3.43 C ATOM 502 CD1 LEU A 37 14.795 -3.074 4.131 1.00 4.23 C ATOM 503 CD2 LEU A 37 16.147 -4.896 3.085 1.00 3.65 C ATOM 0 H LEU A 37 13.643 -3.870 0.274 1.00 2.08 H new ATOM 0 HA LEU A 37 14.566 -6.327 1.471 1.00 2.72 H new ATOM 0 HB2 LEU A 37 12.861 -4.040 2.520 1.00 3.31 H new ATOM 0 HB3 LEU A 37 13.466 -5.363 3.497 1.00 3.31 H new ATOM 0 HG LEU A 37 15.166 -3.313 2.045 1.00 3.43 H new ATOM 0 HD11 LEU A 37 15.716 -2.520 4.312 1.00 4.23 H new ATOM 0 HD12 LEU A 37 13.976 -2.374 3.965 1.00 4.23 H new ATOM 0 HD13 LEU A 37 14.570 -3.697 4.997 1.00 4.23 H new ATOM 0 HD21 LEU A 37 17.049 -4.316 3.281 1.00 3.65 H new ATOM 0 HD22 LEU A 37 15.955 -5.563 3.925 1.00 3.65 H new ATOM 0 HD23 LEU A 37 16.285 -5.485 2.178 1.00 3.65 H new ATOM 515 N PRO A 38 12.537 -7.778 1.454 1.00 3.26 N ATOM 516 CA PRO A 38 11.371 -8.657 1.508 1.00 3.56 C ATOM 517 C PRO A 38 10.568 -8.434 2.783 1.00 3.97 C ATOM 518 O PRO A 38 11.127 -8.097 3.829 1.00 4.36 O ATOM 519 CB PRO A 38 11.964 -10.074 1.495 1.00 4.10 C ATOM 520 CG PRO A 38 13.398 -9.906 1.119 1.00 4.28 C ATOM 521 CD PRO A 38 13.791 -8.531 1.574 1.00 3.69 C ATOM 0 HA PRO A 38 10.685 -8.475 0.681 1.00 3.56 H new ATOM 0 HB2 PRO A 38 11.868 -10.548 2.472 1.00 4.10 H new ATOM 0 HB3 PRO A 38 11.443 -10.710 0.779 1.00 4.10 H new ATOM 0 HG2 PRO A 38 14.017 -10.666 1.596 1.00 4.28 H new ATOM 0 HG3 PRO A 38 13.534 -10.014 0.043 1.00 4.28 H new ATOM 0 HD2 PRO A 38 14.164 -8.535 2.598 1.00 3.69 H new ATOM 0 HD3 PRO A 38 14.578 -8.108 0.950 1.00 3.69 H new ATOM 529 N HIS A 39 9.263 -8.616 2.701 1.00 4.25 N ATOM 530 CA HIS A 39 8.404 -8.423 3.857 1.00 4.85 C ATOM 531 C HIS A 39 8.083 -9.763 4.493 1.00 4.99 C ATOM 532 O HIS A 39 7.109 -10.423 4.130 1.00 5.36 O ATOM 533 CB HIS A 39 7.123 -7.684 3.465 1.00 5.69 C ATOM 534 CG HIS A 39 7.384 -6.303 2.955 1.00 6.13 C ATOM 535 ND1 HIS A 39 7.237 -5.949 1.635 1.00 6.52 N ATOM 536 CD2 HIS A 39 7.809 -5.191 3.594 1.00 6.61 C ATOM 537 CE1 HIS A 39 7.566 -4.682 1.482 1.00 7.15 C ATOM 538 NE2 HIS A 39 7.917 -4.195 2.656 1.00 7.22 N ATOM 0 H HIS A 39 8.775 -8.896 1.850 1.00 4.25 H new ATOM 0 HA HIS A 39 8.932 -7.809 4.587 1.00 4.85 H new ATOM 0 HB2 HIS A 39 6.599 -8.256 2.700 1.00 5.69 H new ATOM 0 HB3 HIS A 39 6.462 -7.628 4.330 1.00 5.69 H new ATOM 0 HD2 HIS A 39 8.024 -5.102 4.649 1.00 6.61 H new ATOM 0 HE1 HIS A 39 7.551 -4.134 0.551 1.00 7.15 H new ATOM 0 HE2 HIS A 39 8.219 -3.238 2.837 1.00 7.22 H new ATOM 547 N ASP A 40 8.934 -10.178 5.417 1.00 5.13 N ATOM 548 CA ASP A 40 8.756 -11.446 6.106 1.00 5.68 C ATOM 549 C ASP A 40 7.930 -11.242 7.359 1.00 6.06 C ATOM 550 O ASP A 40 7.066 -12.054 7.689 1.00 6.61 O ATOM 551 CB ASP A 40 10.108 -12.062 6.479 1.00 6.23 C ATOM 552 CG ASP A 40 11.009 -12.277 5.279 1.00 6.42 C ATOM 553 OD1 ASP A 40 10.612 -13.029 4.366 1.00 6.75 O ATOM 554 OD2 ASP A 40 12.108 -11.683 5.238 1.00 6.54 O ATOM 0 H ASP A 40 9.758 -9.653 5.708 1.00 5.13 H new ATOM 0 HA ASP A 40 8.237 -12.128 5.432 1.00 5.68 H new ATOM 0 HB2 ASP A 40 10.613 -11.412 7.194 1.00 6.23 H new ATOM 0 HB3 ASP A 40 9.941 -13.017 6.978 1.00 6.23 H new ATOM 559 N VAL A 41 8.196 -10.145 8.050 1.00 6.04 N ATOM 560 CA VAL A 41 7.489 -9.820 9.276 1.00 6.55 C ATOM 561 C VAL A 41 7.008 -8.377 9.249 1.00 6.60 C ATOM 562 O VAL A 41 7.381 -7.601 8.366 1.00 6.87 O ATOM 563 CB VAL A 41 8.377 -10.030 10.523 1.00 6.94 C ATOM 564 CG1 VAL A 41 8.700 -11.502 10.720 1.00 7.39 C ATOM 565 CG2 VAL A 41 9.658 -9.211 10.422 1.00 7.00 C ATOM 0 H VAL A 41 8.902 -9.461 7.779 1.00 6.04 H new ATOM 0 HA VAL A 41 6.635 -10.495 9.339 1.00 6.55 H new ATOM 0 HB VAL A 41 7.818 -9.685 11.392 1.00 6.94 H new ATOM 0 HG11 VAL A 41 9.326 -11.622 11.604 1.00 7.39 H new ATOM 0 HG12 VAL A 41 7.775 -12.063 10.852 1.00 7.39 H new ATOM 0 HG13 VAL A 41 9.231 -11.878 9.846 1.00 7.39 H new ATOM 0 HG21 VAL A 41 10.266 -9.376 11.311 1.00 7.00 H new ATOM 0 HG22 VAL A 41 10.217 -9.518 9.538 1.00 7.00 H new ATOM 0 HG23 VAL A 41 9.408 -8.153 10.344 1.00 7.00 H new ATOM 575 N ALA A 42 6.174 -8.033 10.215 1.00 6.62 N ATOM 576 CA ALA A 42 5.695 -6.670 10.374 1.00 6.88 C ATOM 577 C ALA A 42 5.877 -6.228 11.818 1.00 6.52 C ATOM 578 O ALA A 42 5.145 -5.380 12.327 1.00 6.83 O ATOM 579 CB ALA A 42 4.235 -6.565 9.958 1.00 7.54 C ATOM 0 H ALA A 42 5.811 -8.687 10.909 1.00 6.62 H new ATOM 0 HA ALA A 42 6.276 -6.011 9.729 1.00 6.88 H new ATOM 0 HB1 ALA A 42 3.894 -5.537 10.084 1.00 7.54 H new ATOM 0 HB2 ALA A 42 4.133 -6.856 8.912 1.00 7.54 H new ATOM 0 HB3 ALA A 42 3.631 -7.226 10.579 1.00 7.54 H new ATOM 585 N SER A 43 6.858 -6.822 12.476 1.00 6.17 N ATOM 586 CA SER A 43 7.132 -6.527 13.870 1.00 6.07 C ATOM 587 C SER A 43 8.455 -5.781 14.000 1.00 5.48 C ATOM 588 O SER A 43 9.483 -6.216 13.475 1.00 5.80 O ATOM 589 CB SER A 43 7.167 -7.826 14.683 1.00 6.54 C ATOM 590 OG SER A 43 7.346 -7.567 16.067 1.00 6.99 O ATOM 0 H SER A 43 7.481 -7.516 12.063 1.00 6.17 H new ATOM 0 HA SER A 43 6.337 -5.891 14.261 1.00 6.07 H new ATOM 0 HB2 SER A 43 6.239 -8.377 14.532 1.00 6.54 H new ATOM 0 HB3 SER A 43 7.977 -8.461 14.323 1.00 6.54 H new ATOM 0 HG SER A 43 7.362 -8.414 16.559 1.00 6.99 H new ATOM 596 N GLY A 44 8.415 -4.642 14.674 1.00 4.95 N ATOM 597 CA GLY A 44 9.617 -3.866 14.894 1.00 4.63 C ATOM 598 C GLY A 44 9.807 -2.788 13.851 1.00 4.12 C ATOM 599 O GLY A 44 10.008 -1.620 14.186 1.00 4.28 O ATOM 0 H GLY A 44 7.567 -4.240 15.074 1.00 4.95 H new ATOM 0 HA2 GLY A 44 9.575 -3.408 15.882 1.00 4.63 H new ATOM 0 HA3 GLY A 44 10.481 -4.530 14.887 1.00 4.63 H new ATOM 603 N LEU A 45 9.735 -3.175 12.586 1.00 3.88 N ATOM 604 CA LEU A 45 9.931 -2.245 11.482 1.00 3.52 C ATOM 605 C LEU A 45 8.804 -2.352 10.469 1.00 3.24 C ATOM 606 O LEU A 45 8.055 -3.332 10.457 1.00 3.47 O ATOM 607 CB LEU A 45 11.259 -2.506 10.787 1.00 3.58 C ATOM 608 CG LEU A 45 12.496 -2.127 11.594 1.00 3.92 C ATOM 609 CD1 LEU A 45 13.734 -2.374 10.767 1.00 4.07 C ATOM 610 CD2 LEU A 45 12.436 -0.670 12.032 1.00 4.43 C ATOM 0 H LEU A 45 9.541 -4.134 12.297 1.00 3.88 H new ATOM 0 HA LEU A 45 9.935 -1.238 11.900 1.00 3.52 H new ATOM 0 HB2 LEU A 45 11.318 -3.565 10.536 1.00 3.58 H new ATOM 0 HB3 LEU A 45 11.274 -1.954 9.847 1.00 3.58 H new ATOM 0 HG LEU A 45 12.530 -2.746 12.491 1.00 3.92 H new ATOM 0 HD11 LEU A 45 14.618 -2.103 11.345 1.00 4.07 H new ATOM 0 HD12 LEU A 45 13.787 -3.429 10.497 1.00 4.07 H new ATOM 0 HD13 LEU A 45 13.693 -1.769 9.861 1.00 4.07 H new ATOM 0 HD21 LEU A 45 13.330 -0.425 12.606 1.00 4.43 H new ATOM 0 HD22 LEU A 45 12.382 -0.028 11.153 1.00 4.43 H new ATOM 0 HD23 LEU A 45 11.553 -0.512 12.651 1.00 4.43 H new ATOM 622 N PHE A 46 8.713 -1.356 9.602 1.00 3.04 N ATOM 623 CA PHE A 46 7.716 -1.337 8.542 1.00 2.96 C ATOM 624 C PHE A 46 8.350 -0.805 7.267 1.00 2.53 C ATOM 625 O PHE A 46 8.197 0.366 6.918 1.00 3.04 O ATOM 626 CB PHE A 46 6.509 -0.470 8.929 1.00 3.44 C ATOM 627 CG PHE A 46 5.716 -1.009 10.085 1.00 3.69 C ATOM 628 CD1 PHE A 46 4.966 -2.164 9.951 1.00 3.82 C ATOM 629 CD2 PHE A 46 5.719 -0.356 11.308 1.00 4.21 C ATOM 630 CE1 PHE A 46 4.235 -2.660 11.013 1.00 4.37 C ATOM 631 CE2 PHE A 46 4.990 -0.847 12.372 1.00 4.80 C ATOM 632 CZ PHE A 46 4.254 -2.012 12.224 1.00 4.83 C ATOM 0 H PHE A 46 9.326 -0.540 9.612 1.00 3.04 H new ATOM 0 HA PHE A 46 7.359 -2.354 8.382 1.00 2.96 H new ATOM 0 HB2 PHE A 46 6.859 0.532 9.177 1.00 3.44 H new ATOM 0 HB3 PHE A 46 5.852 -0.373 8.065 1.00 3.44 H new ATOM 0 HD1 PHE A 46 4.952 -2.684 9.005 1.00 3.82 H new ATOM 0 HD2 PHE A 46 6.298 0.547 11.429 1.00 4.21 H new ATOM 0 HE1 PHE A 46 3.648 -3.558 10.891 1.00 4.37 H new ATOM 0 HE2 PHE A 46 4.993 -0.325 13.317 1.00 4.80 H new ATOM 0 HZ PHE A 46 3.696 -2.410 13.059 1.00 4.83 H new ATOM 642 N CYS A 47 9.059 -1.677 6.570 1.00 1.86 N ATOM 643 CA CYS A 47 9.809 -1.284 5.386 1.00 1.61 C ATOM 644 C CYS A 47 8.931 -1.328 4.139 1.00 1.23 C ATOM 645 O CYS A 47 9.272 -1.958 3.136 1.00 1.50 O ATOM 646 CB CYS A 47 11.030 -2.194 5.225 1.00 1.96 C ATOM 647 SG CYS A 47 10.657 -3.961 5.360 1.00 2.93 S ATOM 0 H CYS A 47 9.132 -2.667 6.804 1.00 1.86 H new ATOM 0 HA CYS A 47 10.147 -0.255 5.512 1.00 1.61 H new ATOM 0 HB2 CYS A 47 11.487 -2.003 4.254 1.00 1.96 H new ATOM 0 HB3 CYS A 47 11.769 -1.931 5.982 1.00 1.96 H new ATOM 0 HG CYS A 47 11.750 -4.648 5.208 1.00 2.93 H new ATOM 653 N LYS A 48 7.792 -0.656 4.213 1.00 0.93 N ATOM 654 CA LYS A 48 6.858 -0.597 3.099 1.00 0.80 C ATOM 655 C LYS A 48 7.125 0.623 2.229 1.00 0.65 C ATOM 656 O LYS A 48 7.513 1.681 2.723 1.00 0.71 O ATOM 657 CB LYS A 48 5.415 -0.543 3.606 1.00 1.03 C ATOM 658 CG LYS A 48 4.953 -1.803 4.319 1.00 1.44 C ATOM 659 CD LYS A 48 3.489 -1.695 4.717 1.00 1.97 C ATOM 660 CE LYS A 48 2.986 -2.968 5.375 1.00 2.35 C ATOM 661 NZ LYS A 48 1.552 -2.865 5.749 1.00 2.76 N ATOM 0 H LYS A 48 7.491 -0.140 5.040 1.00 0.93 H new ATOM 0 HA LYS A 48 7.000 -1.499 2.504 1.00 0.80 H new ATOM 0 HB2 LYS A 48 5.313 0.303 4.286 1.00 1.03 H new ATOM 0 HB3 LYS A 48 4.753 -0.355 2.761 1.00 1.03 H new ATOM 0 HG2 LYS A 48 5.095 -2.666 3.669 1.00 1.44 H new ATOM 0 HG3 LYS A 48 5.564 -1.969 5.206 1.00 1.44 H new ATOM 0 HD2 LYS A 48 3.360 -0.857 5.402 1.00 1.97 H new ATOM 0 HD3 LYS A 48 2.887 -1.481 3.834 1.00 1.97 H new ATOM 0 HE2 LYS A 48 3.125 -3.808 4.695 1.00 2.35 H new ATOM 0 HE3 LYS A 48 3.580 -3.177 6.265 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 1.245 -3.753 6.195 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 1.423 -2.079 6.418 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 0.982 -2.691 4.896 1.00 2.76 H new ATOM 675 N CYS A 49 6.944 0.453 0.924 1.00 0.54 N ATOM 676 CA CYS A 49 6.950 1.565 -0.012 1.00 0.48 C ATOM 677 C CYS A 49 5.930 2.615 0.433 1.00 0.49 C ATOM 678 O CYS A 49 4.781 2.290 0.728 1.00 0.51 O ATOM 679 CB CYS A 49 6.638 1.040 -1.422 1.00 0.45 C ATOM 680 SG CYS A 49 6.314 2.305 -2.674 1.00 0.57 S ATOM 0 H CYS A 49 6.790 -0.457 0.489 1.00 0.54 H new ATOM 0 HA CYS A 49 7.932 2.038 -0.031 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.477 0.430 -1.757 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.770 0.383 -1.362 1.00 0.45 H new ATOM 0 HG CYS A 49 7.020 3.365 -2.413 1.00 0.57 H new ATOM 685 N GLU A 50 6.361 3.871 0.483 1.00 0.56 N ATOM 686 CA GLU A 50 5.531 4.960 0.993 1.00 0.66 C ATOM 687 C GLU A 50 4.308 5.206 0.113 1.00 0.61 C ATOM 688 O GLU A 50 3.375 5.895 0.515 1.00 0.71 O ATOM 689 CB GLU A 50 6.365 6.235 1.106 1.00 0.83 C ATOM 690 CG GLU A 50 7.586 6.076 1.998 1.00 0.95 C ATOM 691 CD GLU A 50 8.420 7.336 2.080 1.00 1.45 C ATOM 692 OE1 GLU A 50 8.113 8.203 2.927 1.00 1.80 O ATOM 693 OE2 GLU A 50 9.390 7.464 1.303 1.00 1.91 O ATOM 0 H GLU A 50 7.288 4.163 0.174 1.00 0.56 H new ATOM 0 HA GLU A 50 5.169 4.670 1.979 1.00 0.66 H new ATOM 0 HB2 GLU A 50 6.688 6.540 0.110 1.00 0.83 H new ATOM 0 HB3 GLU A 50 5.739 7.037 1.497 1.00 0.83 H new ATOM 0 HG2 GLU A 50 7.264 5.793 3.000 1.00 0.95 H new ATOM 0 HG3 GLU A 50 8.203 5.261 1.620 1.00 0.95 H new ATOM 700 N ARG A 51 4.316 4.647 -1.089 1.00 0.56 N ATOM 701 CA ARG A 51 3.165 4.738 -1.974 1.00 0.61 C ATOM 702 C ARG A 51 2.343 3.455 -1.913 1.00 0.53 C ATOM 703 O ARG A 51 1.791 3.000 -2.914 1.00 0.65 O ATOM 704 CB ARG A 51 3.598 5.038 -3.408 1.00 0.74 C ATOM 705 CG ARG A 51 4.284 6.387 -3.559 1.00 0.90 C ATOM 706 CD ARG A 51 3.329 7.535 -3.276 1.00 1.18 C ATOM 707 NE ARG A 51 3.966 8.839 -3.454 1.00 1.63 N ATOM 708 CZ ARG A 51 3.447 9.990 -3.026 1.00 2.18 C ATOM 709 NH1 ARG A 51 2.287 10.002 -2.380 1.00 2.32 N ATOM 710 NH2 ARG A 51 4.090 11.129 -3.245 1.00 3.10 N ATOM 0 H ARG A 51 5.105 4.127 -1.472 1.00 0.56 H new ATOM 0 HA ARG A 51 2.540 5.564 -1.635 1.00 0.61 H new ATOM 0 HB2 ARG A 51 4.275 4.254 -3.747 1.00 0.74 H new ATOM 0 HB3 ARG A 51 2.724 5.008 -4.058 1.00 0.74 H new ATOM 0 HG2 ARG A 51 5.133 6.443 -2.877 1.00 0.90 H new ATOM 0 HG3 ARG A 51 4.680 6.483 -4.570 1.00 0.90 H new ATOM 0 HD2 ARG A 51 2.467 7.460 -3.939 1.00 1.18 H new ATOM 0 HD3 ARG A 51 2.955 7.451 -2.256 1.00 1.18 H new ATOM 0 HE ARG A 51 4.864 8.870 -3.936 1.00 1.63 H new ATOM 0 HH11 ARG A 51 1.789 9.128 -2.209 1.00 2.32 H new ATOM 0 HH12 ARG A 51 1.894 10.885 -2.054 1.00 2.32 H new ATOM 0 HH21 ARG A 51 4.981 11.124 -3.741 1.00 3.10 H new ATOM 0 HH22 ARG A 51 3.693 12.010 -2.918 1.00 3.10 H new ATOM 724 N ARG A 52 2.303 2.854 -0.734 1.00 0.44 N ATOM 725 CA ARG A 52 1.435 1.711 -0.483 1.00 0.47 C ATOM 726 C ARG A 52 0.433 2.066 0.607 1.00 0.47 C ATOM 727 O ARG A 52 -0.622 1.449 0.734 1.00 0.63 O ATOM 728 CB ARG A 52 2.259 0.487 -0.067 1.00 0.55 C ATOM 729 CG ARG A 52 3.326 0.092 -1.080 1.00 0.65 C ATOM 730 CD ARG A 52 2.755 -0.666 -2.270 1.00 0.85 C ATOM 731 NE ARG A 52 1.712 0.079 -2.964 1.00 0.91 N ATOM 732 CZ ARG A 52 0.698 -0.497 -3.594 1.00 1.41 C ATOM 733 NH1 ARG A 52 0.633 -1.820 -3.685 1.00 1.79 N ATOM 734 NH2 ARG A 52 -0.248 0.247 -4.144 1.00 1.74 N ATOM 0 H ARG A 52 2.864 3.140 0.069 1.00 0.44 H new ATOM 0 HA ARG A 52 0.900 1.464 -1.400 1.00 0.47 H new ATOM 0 HB2 ARG A 52 2.738 0.691 0.891 1.00 0.55 H new ATOM 0 HB3 ARG A 52 1.587 -0.357 0.087 1.00 0.55 H new ATOM 0 HG2 ARG A 52 3.833 0.989 -1.435 1.00 0.65 H new ATOM 0 HG3 ARG A 52 4.077 -0.525 -0.588 1.00 0.65 H new ATOM 0 HD2 ARG A 52 3.559 -0.895 -2.970 1.00 0.85 H new ATOM 0 HD3 ARG A 52 2.349 -1.618 -1.928 1.00 0.85 H new ATOM 0 HE ARG A 52 1.765 1.098 -2.965 1.00 0.91 H new ATOM 0 HH11 ARG A 52 1.365 -2.396 -3.269 1.00 1.79 H new ATOM 0 HH12 ARG A 52 -0.149 -2.260 -4.170 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -0.197 1.264 -4.083 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -1.028 -0.196 -4.629 1.00 1.74 H new ATOM 748 N ARG A 53 0.786 3.070 1.398 1.00 0.47 N ATOM 749 CA ARG A 53 -0.092 3.568 2.445 1.00 0.53 C ATOM 750 C ARG A 53 -0.992 4.661 1.886 1.00 0.44 C ATOM 751 O ARG A 53 -0.501 5.639 1.328 1.00 0.45 O ATOM 752 CB ARG A 53 0.729 4.111 3.615 1.00 0.68 C ATOM 753 CG ARG A 53 1.712 3.102 4.185 1.00 1.16 C ATOM 754 CD ARG A 53 2.435 3.653 5.402 1.00 1.17 C ATOM 755 NE ARG A 53 1.517 3.951 6.501 1.00 1.68 N ATOM 756 CZ ARG A 53 1.904 4.197 7.750 1.00 2.02 C ATOM 757 NH1 ARG A 53 3.194 4.203 8.061 1.00 1.82 N ATOM 758 NH2 ARG A 53 0.996 4.440 8.688 1.00 2.90 N ATOM 0 H ARG A 53 1.680 3.557 1.333 1.00 0.47 H new ATOM 0 HA ARG A 53 -0.710 2.746 2.807 1.00 0.53 H new ATOM 0 HB2 ARG A 53 1.277 4.994 3.285 1.00 0.68 H new ATOM 0 HB3 ARG A 53 0.051 4.433 4.406 1.00 0.68 H new ATOM 0 HG2 ARG A 53 1.181 2.190 4.458 1.00 1.16 H new ATOM 0 HG3 ARG A 53 2.440 2.830 3.421 1.00 1.16 H new ATOM 0 HD2 ARG A 53 3.179 2.931 5.738 1.00 1.17 H new ATOM 0 HD3 ARG A 53 2.973 4.559 5.124 1.00 1.17 H new ATOM 0 HE ARG A 53 0.518 3.972 6.297 1.00 1.68 H new ATOM 0 HH11 ARG A 53 3.893 4.019 7.341 1.00 1.82 H new ATOM 0 HH12 ARG A 53 3.487 4.392 9.020 1.00 1.82 H new ATOM 0 HH21 ARG A 53 0.004 4.438 8.450 1.00 2.90 H new ATOM 0 HH22 ARG A 53 1.290 4.629 9.646 1.00 2.90 H new ATOM 772 N CYS A 54 -2.302 4.470 1.995 1.00 0.46 N ATOM 773 CA CYS A 54 -3.265 5.478 1.564 1.00 0.46 C ATOM 774 C CYS A 54 -2.968 6.828 2.227 1.00 0.52 C ATOM 775 O CYS A 54 -3.058 6.960 3.447 1.00 0.69 O ATOM 776 CB CYS A 54 -4.688 5.021 1.897 1.00 0.59 C ATOM 777 SG CYS A 54 -5.987 6.075 1.210 1.00 0.64 S ATOM 0 H CYS A 54 -2.723 3.624 2.379 1.00 0.46 H new ATOM 0 HA CYS A 54 -3.179 5.602 0.485 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -4.827 4.005 1.527 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -4.801 4.984 2.980 1.00 0.59 H new ATOM 0 HG CYS A 54 -7.020 5.347 0.905 1.00 0.64 H new ATOM 782 N LEU A 55 -2.610 7.825 1.419 1.00 0.51 N ATOM 783 CA LEU A 55 -2.265 9.149 1.940 1.00 0.64 C ATOM 784 C LEU A 55 -3.516 9.938 2.308 1.00 0.78 C ATOM 785 O LEU A 55 -3.437 10.981 2.953 1.00 0.97 O ATOM 786 CB LEU A 55 -1.437 9.952 0.922 1.00 0.72 C ATOM 787 CG LEU A 55 -0.025 9.428 0.624 1.00 0.82 C ATOM 788 CD1 LEU A 55 0.704 9.067 1.910 1.00 1.28 C ATOM 789 CD2 LEU A 55 -0.067 8.242 -0.327 1.00 1.07 C ATOM 0 H LEU A 55 -2.551 7.743 0.404 1.00 0.51 H new ATOM 0 HA LEU A 55 -1.666 8.993 2.837 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -1.992 9.990 -0.015 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -1.352 10.977 1.284 1.00 0.72 H new ATOM 0 HG LEU A 55 0.529 10.228 0.134 1.00 0.82 H new ATOM 0 HD11 LEU A 55 1.702 8.698 1.672 1.00 1.28 H new ATOM 0 HD12 LEU A 55 0.785 9.951 2.543 1.00 1.28 H new ATOM 0 HD13 LEU A 55 0.148 8.293 2.438 1.00 1.28 H new ATOM 0 HD21 LEU A 55 0.948 7.893 -0.519 1.00 1.07 H new ATOM 0 HD22 LEU A 55 -0.649 7.437 0.121 1.00 1.07 H new ATOM 0 HD23 LEU A 55 -0.530 8.545 -1.266 1.00 1.07 H new ATOM 801 N ARG A 56 -4.667 9.434 1.891 1.00 0.86 N ATOM 802 CA ARG A 56 -5.939 10.078 2.153 1.00 1.10 C ATOM 803 C ARG A 56 -6.977 9.031 2.510 1.00 1.27 C ATOM 804 O ARG A 56 -7.906 8.772 1.741 1.00 1.87 O ATOM 805 CB ARG A 56 -6.403 10.875 0.939 1.00 1.24 C ATOM 806 CG ARG A 56 -5.636 12.166 0.719 1.00 1.28 C ATOM 807 CD ARG A 56 -5.705 13.084 1.930 1.00 1.54 C ATOM 808 NE ARG A 56 -7.081 13.338 2.360 1.00 1.89 N ATOM 809 CZ ARG A 56 -7.405 13.863 3.542 1.00 2.58 C ATOM 810 NH1 ARG A 56 -6.452 14.240 4.388 1.00 2.98 N ATOM 811 NH2 ARG A 56 -8.681 14.027 3.873 1.00 3.38 N ATOM 0 H ARG A 56 -4.743 8.566 1.361 1.00 0.86 H new ATOM 0 HA ARG A 56 -5.814 10.767 2.988 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -6.308 10.252 0.050 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -7.462 11.108 1.053 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -4.594 11.935 0.498 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -6.039 12.683 -0.151 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -5.147 12.638 2.753 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -5.221 14.031 1.693 1.00 1.54 H new ATOM 0 HE ARG A 56 -7.836 13.099 1.718 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -5.471 14.128 4.134 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -6.702 14.641 5.292 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -9.416 13.751 3.222 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -8.926 14.429 4.778 1.00 3.38 H new ATOM 825 N ILE A 57 -6.780 8.402 3.660 1.00 1.08 N ATOM 826 CA ILE A 57 -7.674 7.354 4.135 1.00 1.25 C ATOM 827 C ILE A 57 -9.103 7.868 4.265 1.00 1.56 C ATOM 828 O ILE A 57 -9.383 8.778 5.045 1.00 1.90 O ATOM 829 CB ILE A 57 -7.212 6.784 5.497 1.00 1.42 C ATOM 830 CG1 ILE A 57 -5.821 6.153 5.368 1.00 1.57 C ATOM 831 CG2 ILE A 57 -8.214 5.758 6.013 1.00 1.61 C ATOM 832 CD1 ILE A 57 -5.265 5.631 6.677 1.00 2.03 C ATOM 0 H ILE A 57 -6.001 8.602 4.287 1.00 1.08 H new ATOM 0 HA ILE A 57 -7.645 6.556 3.393 1.00 1.25 H new ATOM 0 HB ILE A 57 -7.156 7.604 6.213 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -5.869 5.333 4.651 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -5.132 6.893 4.960 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -7.873 5.367 6.972 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -9.187 6.232 6.139 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -8.299 4.940 5.297 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -4.279 5.199 6.507 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -5.184 6.451 7.391 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -5.932 4.867 7.077 1.00 2.03 H new ATOM 844 N VAL A 58 -9.993 7.294 3.475 1.00 1.83 N ATOM 845 CA VAL A 58 -11.404 7.622 3.549 1.00 2.29 C ATOM 846 C VAL A 58 -12.121 6.622 4.446 1.00 2.61 C ATOM 847 O VAL A 58 -11.695 5.469 4.552 1.00 3.10 O ATOM 848 CB VAL A 58 -12.063 7.633 2.153 1.00 2.90 C ATOM 849 CG1 VAL A 58 -11.490 8.754 1.303 1.00 3.34 C ATOM 850 CG2 VAL A 58 -11.882 6.292 1.456 1.00 3.59 C ATOM 0 H VAL A 58 -9.760 6.594 2.771 1.00 1.83 H new ATOM 0 HA VAL A 58 -11.490 8.624 3.968 1.00 2.29 H new ATOM 0 HB VAL A 58 -13.131 7.807 2.284 1.00 2.90 H new ATOM 0 HG11 VAL A 58 -11.966 8.747 0.322 1.00 3.34 H new ATOM 0 HG12 VAL A 58 -11.676 9.711 1.790 1.00 3.34 H new ATOM 0 HG13 VAL A 58 -10.416 8.609 1.186 1.00 3.34 H new ATOM 0 HG21 VAL A 58 -12.355 6.325 0.475 1.00 3.59 H new ATOM 0 HG22 VAL A 58 -10.819 6.083 1.339 1.00 3.59 H new ATOM 0 HG23 VAL A 58 -12.343 5.506 2.054 1.00 3.59 H new ATOM 860 N GLU A 59 -13.189 7.073 5.094 1.00 2.90 N ATOM 861 CA GLU A 59 -13.963 6.240 6.008 1.00 3.62 C ATOM 862 C GLU A 59 -13.095 5.797 7.183 1.00 3.99 C ATOM 863 O GLU A 59 -12.636 4.653 7.249 1.00 4.50 O ATOM 864 CB GLU A 59 -14.552 5.027 5.276 1.00 4.22 C ATOM 865 CG GLU A 59 -15.451 4.163 6.145 1.00 5.05 C ATOM 866 CD GLU A 59 -15.986 2.960 5.403 1.00 5.92 C ATOM 867 OE1 GLU A 59 -17.054 3.076 4.772 1.00 6.32 O ATOM 868 OE2 GLU A 59 -15.337 1.892 5.442 1.00 6.43 O ATOM 0 H GLU A 59 -13.543 8.025 5.001 1.00 2.90 H new ATOM 0 HA GLU A 59 -14.793 6.831 6.395 1.00 3.62 H new ATOM 0 HB2 GLU A 59 -15.121 5.376 4.414 1.00 4.22 H new ATOM 0 HB3 GLU A 59 -13.736 4.415 4.892 1.00 4.22 H new ATOM 0 HG2 GLU A 59 -14.893 3.828 7.020 1.00 5.05 H new ATOM 0 HG3 GLU A 59 -16.285 4.763 6.509 1.00 5.05 H new ATOM 875 N ARG A 60 -12.854 6.716 8.102 1.00 4.20 N ATOM 876 CA ARG A 60 -12.045 6.426 9.273 1.00 4.93 C ATOM 877 C ARG A 60 -12.644 7.073 10.513 1.00 5.45 C ATOM 878 O ARG A 60 -13.398 8.042 10.418 1.00 5.73 O ATOM 879 CB ARG A 60 -10.604 6.898 9.063 1.00 5.41 C ATOM 880 CG ARG A 60 -10.478 8.371 8.706 1.00 5.87 C ATOM 881 CD ARG A 60 -9.023 8.767 8.519 1.00 6.36 C ATOM 882 NE ARG A 60 -8.873 10.172 8.143 1.00 6.75 N ATOM 883 CZ ARG A 60 -7.705 10.815 8.113 1.00 7.45 C ATOM 884 NH1 ARG A 60 -6.583 10.180 8.441 1.00 7.84 N ATOM 885 NH2 ARG A 60 -7.659 12.093 7.756 1.00 8.03 N ATOM 0 H ARG A 60 -13.208 7.672 8.060 1.00 4.20 H new ATOM 0 HA ARG A 60 -12.034 5.346 9.422 1.00 4.93 H new ATOM 0 HB2 ARG A 60 -10.034 6.706 9.972 1.00 5.41 H new ATOM 0 HB3 ARG A 60 -10.150 6.303 8.270 1.00 5.41 H new ATOM 0 HG2 ARG A 60 -11.034 8.575 7.791 1.00 5.87 H new ATOM 0 HG3 ARG A 60 -10.925 8.978 9.493 1.00 5.87 H new ATOM 0 HD2 ARG A 60 -8.477 8.581 9.444 1.00 6.36 H new ATOM 0 HD3 ARG A 60 -8.574 8.138 7.751 1.00 6.36 H new ATOM 0 HE ARG A 60 -9.713 10.692 7.888 1.00 6.75 H new ATOM 0 HH11 ARG A 60 -6.614 9.198 8.716 1.00 7.84 H new ATOM 0 HH12 ARG A 60 -5.691 10.675 8.417 1.00 7.84 H new ATOM 0 HH21 ARG A 60 -8.517 12.583 7.505 1.00 8.03 H new ATOM 0 HH22 ARG A 60 -6.765 12.584 7.733 1.00 8.03 H new ATOM 899 N SER A 61 -12.322 6.522 11.669 1.00 5.94 N ATOM 900 CA SER A 61 -12.816 7.038 12.931 1.00 6.75 C ATOM 901 C SER A 61 -11.664 7.220 13.909 1.00 7.47 C ATOM 902 O SER A 61 -11.348 8.379 14.246 1.00 7.86 O ATOM 903 CB SER A 61 -13.873 6.096 13.507 1.00 7.03 C ATOM 904 OG SER A 61 -14.954 5.939 12.600 1.00 7.20 O ATOM 905 OXT SER A 61 -11.041 6.210 14.293 1.00 7.87 O ATOM 0 H SER A 61 -11.714 5.708 11.759 1.00 5.94 H new ATOM 0 HA SER A 61 -13.279 8.010 12.761 1.00 6.75 H new ATOM 0 HB2 SER A 61 -13.425 5.125 13.718 1.00 7.03 H new ATOM 0 HB3 SER A 61 -14.241 6.490 14.454 1.00 7.03 H new ATOM 0 HG SER A 61 -15.619 5.331 12.986 1.00 7.20 H new TER 911 SER A 61