USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 275 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 Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= -0.279 K(o=-0.28,f=-1.3!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.0344 X(o=-0.034,f=-0.23) USER MOD Single : A 17 SER OG : rot 102:sc= 1.11 USER MOD Single : A 23 GLN : amide:sc=-0.00283 X(o=-0.0028,f=-0.055) USER MOD Single : A 28 HIS : no HD1:sc= -0.183 X(o=-0.18,f=-0.048) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.0896 USER MOD Single : A 44 GLN : amide:sc= -0.322 X(o=-0.32,f=-0.16) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 55 N CYS A 6 -0.411 2.922 11.987 1.00 0.29 N ATOM 56 CA CYS A 6 0.222 1.655 11.513 1.00 0.27 C ATOM 57 C CYS A 6 1.745 1.762 11.598 1.00 0.27 C ATOM 58 O CYS A 6 2.448 0.772 11.542 1.00 0.31 O ATOM 59 CB CYS A 6 -0.237 1.448 10.059 1.00 0.32 C ATOM 60 SG CYS A 6 -0.059 2.976 9.099 1.00 0.36 S ATOM 0 HA CYS A 6 -0.074 0.808 12.131 1.00 0.27 H new ATOM 0 HB2 CYS A 6 0.350 0.654 9.598 1.00 0.32 H new ATOM 0 HB3 CYS A 6 -1.278 1.124 10.045 1.00 0.32 H new ATOM 65 N ARG A 7 2.263 2.949 11.754 1.00 0.29 N ATOM 66 CA ARG A 7 3.741 3.101 11.864 1.00 0.34 C ATOM 67 C ARG A 7 4.234 2.335 13.094 1.00 0.39 C ATOM 68 O ARG A 7 5.370 1.907 13.163 1.00 0.52 O ATOM 69 CB ARG A 7 3.981 4.604 12.028 1.00 0.36 C ATOM 70 CG ARG A 7 3.801 5.299 10.676 1.00 0.48 C ATOM 71 CD ARG A 7 4.982 6.238 10.421 1.00 0.60 C ATOM 72 NE ARG A 7 4.435 7.612 10.604 1.00 0.81 N ATOM 73 CZ ARG A 7 3.411 8.006 9.898 1.00 0.99 C ATOM 74 NH1 ARG A 7 3.561 8.287 8.632 1.00 1.17 N ATOM 75 NH2 ARG A 7 2.236 8.117 10.458 1.00 1.25 N ATOM 0 H ARG A 7 1.730 3.817 11.810 1.00 0.29 H new ATOM 0 HA ARG A 7 4.272 2.708 10.997 1.00 0.34 H new ATOM 0 HB2 ARG A 7 3.284 5.017 12.757 1.00 0.36 H new ATOM 0 HB3 ARG A 7 4.986 4.783 12.410 1.00 0.36 H new ATOM 0 HG2 ARG A 7 3.735 4.557 9.880 1.00 0.48 H new ATOM 0 HG3 ARG A 7 2.867 5.861 10.666 1.00 0.48 H new ATOM 0 HD2 ARG A 7 5.798 6.043 11.117 1.00 0.60 H new ATOM 0 HD3 ARG A 7 5.382 6.104 9.416 1.00 0.60 H new ATOM 0 HE ARG A 7 4.861 8.245 11.281 1.00 0.81 H new ATOM 0 HH11 ARG A 7 4.478 8.198 8.195 1.00 1.17 H new ATOM 0 HH12 ARG A 7 2.761 8.595 8.080 1.00 1.17 H new ATOM 0 HH21 ARG A 7 2.119 7.896 11.447 1.00 1.25 H new ATOM 0 HH22 ARG A 7 1.435 8.425 9.906 1.00 1.25 H new ATOM 89 N HIS A 8 3.375 2.150 14.059 1.00 0.36 N ATOM 90 CA HIS A 8 3.770 1.400 15.285 1.00 0.45 C ATOM 91 C HIS A 8 3.723 -0.104 15.001 1.00 0.39 C ATOM 92 O HIS A 8 4.481 -0.876 15.553 1.00 0.49 O ATOM 93 CB HIS A 8 2.728 1.807 16.339 1.00 0.62 C ATOM 94 CG HIS A 8 2.547 0.707 17.354 1.00 0.61 C ATOM 95 ND1 HIS A 8 3.483 0.453 18.345 1.00 0.83 N ATOM 96 CD2 HIS A 8 1.542 -0.210 17.543 1.00 0.97 C ATOM 97 CE1 HIS A 8 3.026 -0.578 19.078 1.00 1.17 C ATOM 98 NE2 HIS A 8 1.848 -1.021 18.632 1.00 1.23 N ATOM 0 H HIS A 8 2.413 2.488 14.051 1.00 0.36 H new ATOM 0 HA HIS A 8 4.783 1.623 15.620 1.00 0.45 H new ATOM 0 HB2 HIS A 8 3.046 2.722 16.839 1.00 0.62 H new ATOM 0 HB3 HIS A 8 1.776 2.023 15.854 1.00 0.62 H new ATOM 0 HD2 HIS A 8 0.650 -0.290 16.939 1.00 0.97 H new ATOM 0 HE1 HIS A 8 3.549 -0.997 19.925 1.00 1.17 H new ATOM 0 HE2 HIS A 8 1.292 -1.789 19.008 1.00 1.23 H new ATOM 106 N PHE A 9 2.840 -0.522 14.138 1.00 0.35 N ATOM 107 CA PHE A 9 2.742 -1.971 13.810 1.00 0.35 C ATOM 108 C PHE A 9 4.133 -2.533 13.500 1.00 0.42 C ATOM 109 O PHE A 9 4.952 -1.885 12.878 1.00 0.64 O ATOM 110 CB PHE A 9 1.843 -2.033 12.573 1.00 0.32 C ATOM 111 CG PHE A 9 0.456 -1.520 12.911 1.00 0.28 C ATOM 112 CD1 PHE A 9 0.141 -1.128 14.220 1.00 0.35 C ATOM 113 CD2 PHE A 9 -0.519 -1.442 11.908 1.00 0.29 C ATOM 114 CE1 PHE A 9 -1.143 -0.661 14.522 1.00 0.38 C ATOM 115 CE2 PHE A 9 -1.803 -0.975 12.211 1.00 0.32 C ATOM 116 CZ PHE A 9 -2.116 -0.585 13.519 1.00 0.35 C ATOM 0 H PHE A 9 2.180 0.079 13.644 1.00 0.35 H new ATOM 0 HA PHE A 9 2.339 -2.561 14.634 1.00 0.35 H new ATOM 0 HB2 PHE A 9 2.275 -1.436 11.770 1.00 0.32 H new ATOM 0 HB3 PHE A 9 1.781 -3.059 12.210 1.00 0.32 H new ATOM 0 HD1 PHE A 9 0.890 -1.187 14.996 1.00 0.35 H new ATOM 0 HD2 PHE A 9 -0.279 -1.743 10.899 1.00 0.29 H new ATOM 0 HE1 PHE A 9 -1.383 -0.359 15.531 1.00 0.38 H new ATOM 0 HE2 PHE A 9 -2.553 -0.915 11.436 1.00 0.32 H new ATOM 0 HZ PHE A 9 -3.107 -0.226 13.753 1.00 0.35 H new ATOM 126 N GLN A 10 4.409 -3.730 13.938 1.00 0.45 N ATOM 127 CA GLN A 10 5.749 -4.332 13.678 1.00 0.58 C ATOM 128 C GLN A 10 5.818 -4.900 12.258 1.00 0.47 C ATOM 129 O GLN A 10 6.720 -4.598 11.502 1.00 0.66 O ATOM 130 CB GLN A 10 5.886 -5.452 14.710 1.00 0.77 C ATOM 131 CG GLN A 10 7.038 -5.129 15.665 1.00 1.29 C ATOM 132 CD GLN A 10 6.499 -5.013 17.091 1.00 1.78 C ATOM 133 OE1 GLN A 10 5.364 -4.633 17.296 1.00 2.38 O ATOM 134 NE2 GLN A 10 7.274 -5.325 18.095 1.00 2.27 N ATOM 0 H GLN A 10 3.764 -4.319 14.465 1.00 0.45 H new ATOM 0 HA GLN A 10 6.550 -3.598 13.760 1.00 0.58 H new ATOM 0 HB2 GLN A 10 4.956 -5.562 15.269 1.00 0.77 H new ATOM 0 HB3 GLN A 10 6.071 -6.402 14.209 1.00 0.77 H new ATOM 0 HG2 GLN A 10 7.797 -5.910 15.614 1.00 1.29 H new ATOM 0 HG3 GLN A 10 7.519 -4.197 15.370 1.00 1.29 H new ATOM 0 HE21 GLN A 10 8.227 -5.644 17.923 1.00 2.27 H new ATOM 0 HE22 GLN A 10 6.926 -5.249 19.051 1.00 2.27 H new ATOM 143 N SER A 11 4.876 -5.725 11.889 1.00 0.36 N ATOM 144 CA SER A 11 4.899 -6.313 10.518 1.00 0.41 C ATOM 145 C SER A 11 3.913 -5.578 9.605 1.00 0.35 C ATOM 146 O SER A 11 3.371 -4.551 9.961 1.00 0.42 O ATOM 147 CB SER A 11 4.471 -7.768 10.706 1.00 0.55 C ATOM 148 OG SER A 11 5.410 -8.428 11.544 1.00 1.01 O ATOM 0 H SER A 11 4.094 -6.017 12.475 1.00 0.36 H new ATOM 0 HA SER A 11 5.881 -6.231 10.052 1.00 0.41 H new ATOM 0 HB2 SER A 11 3.476 -7.812 11.149 1.00 0.55 H new ATOM 0 HB3 SER A 11 4.412 -8.270 9.740 1.00 0.55 H new ATOM 0 HG SER A 11 5.138 -9.361 11.668 1.00 1.01 H new ATOM 154 N CYS A 12 3.680 -6.097 8.429 1.00 0.33 N ATOM 155 CA CYS A 12 2.732 -5.427 7.494 1.00 0.30 C ATOM 156 C CYS A 12 1.304 -5.932 7.749 1.00 0.29 C ATOM 157 O CYS A 12 0.338 -5.315 7.348 1.00 0.31 O ATOM 158 CB CYS A 12 3.253 -5.788 6.083 1.00 0.37 C ATOM 159 SG CYS A 12 2.095 -6.858 5.177 1.00 0.44 S ATOM 0 H CYS A 12 4.105 -6.955 8.076 1.00 0.33 H new ATOM 0 HA CYS A 12 2.686 -4.345 7.621 1.00 0.30 H new ATOM 0 HB2 CYS A 12 3.421 -4.873 5.514 1.00 0.37 H new ATOM 0 HB3 CYS A 12 4.216 -6.290 6.171 1.00 0.37 H new ATOM 164 N SER A 13 1.168 -7.048 8.412 1.00 0.32 N ATOM 165 CA SER A 13 -0.195 -7.585 8.688 1.00 0.34 C ATOM 166 C SER A 13 -1.081 -6.481 9.267 1.00 0.31 C ATOM 167 O SER A 13 -2.111 -6.147 8.719 1.00 0.33 O ATOM 168 CB SER A 13 0.018 -8.699 9.714 1.00 0.40 C ATOM 169 OG SER A 13 0.567 -9.837 9.063 1.00 0.95 O ATOM 0 H SER A 13 1.939 -7.610 8.773 1.00 0.32 H new ATOM 0 HA SER A 13 -0.689 -7.953 7.789 1.00 0.34 H new ATOM 0 HB2 SER A 13 0.688 -8.359 10.504 1.00 0.40 H new ATOM 0 HB3 SER A 13 -0.928 -8.958 10.189 1.00 0.40 H new ATOM 0 HG SER A 13 0.707 -10.553 9.718 1.00 0.95 H new ATOM 175 N GLN A 14 -0.684 -5.913 10.371 1.00 0.30 N ATOM 176 CA GLN A 14 -1.498 -4.828 10.988 1.00 0.28 C ATOM 177 C GLN A 14 -1.525 -3.598 10.074 1.00 0.25 C ATOM 178 O GLN A 14 -2.519 -2.907 9.974 1.00 0.27 O ATOM 179 CB GLN A 14 -0.784 -4.504 12.299 1.00 0.30 C ATOM 180 CG GLN A 14 -1.755 -3.806 13.255 1.00 0.36 C ATOM 181 CD GLN A 14 -2.351 -4.834 14.218 1.00 0.90 C ATOM 182 OE1 GLN A 14 -1.630 -5.556 14.877 1.00 1.33 O ATOM 183 NE2 GLN A 14 -3.647 -4.931 14.329 1.00 1.39 N ATOM 0 H GLN A 14 0.170 -6.153 10.874 1.00 0.30 H new ATOM 0 HA GLN A 14 -2.534 -5.126 11.146 1.00 0.28 H new ATOM 0 HB2 GLN A 14 -0.405 -5.419 12.754 1.00 0.30 H new ATOM 0 HB3 GLN A 14 0.077 -3.863 12.107 1.00 0.30 H new ATOM 0 HG2 GLN A 14 -1.235 -3.027 13.813 1.00 0.36 H new ATOM 0 HG3 GLN A 14 -2.549 -3.317 12.691 1.00 0.36 H new ATOM 0 HE21 GLN A 14 -4.253 -4.325 13.776 1.00 1.39 H new ATOM 0 HE22 GLN A 14 -4.054 -5.613 14.969 1.00 1.39 H new ATOM 192 N CYS A 15 -0.435 -3.319 9.414 1.00 0.25 N ATOM 193 CA CYS A 15 -0.389 -2.130 8.515 1.00 0.25 C ATOM 194 C CYS A 15 -1.599 -2.110 7.578 1.00 0.25 C ATOM 195 O CYS A 15 -2.180 -1.074 7.325 1.00 0.31 O ATOM 196 CB CYS A 15 0.902 -2.292 7.712 1.00 0.28 C ATOM 197 SG CYS A 15 2.313 -1.805 8.735 1.00 0.33 S ATOM 0 H CYS A 15 0.427 -3.863 9.458 1.00 0.25 H new ATOM 0 HA CYS A 15 -0.413 -1.196 9.076 1.00 0.25 H new ATOM 0 HB2 CYS A 15 1.014 -3.327 7.388 1.00 0.28 H new ATOM 0 HB3 CYS A 15 0.863 -1.678 6.812 1.00 0.28 H new ATOM 202 N LEU A 16 -1.978 -3.242 7.054 1.00 0.24 N ATOM 203 CA LEU A 16 -3.144 -3.274 6.126 1.00 0.27 C ATOM 204 C LEU A 16 -4.335 -3.980 6.785 1.00 0.29 C ATOM 205 O LEU A 16 -5.395 -4.100 6.202 1.00 0.33 O ATOM 206 CB LEU A 16 -2.652 -4.045 4.900 1.00 0.30 C ATOM 207 CG LEU A 16 -1.713 -3.151 4.086 1.00 0.31 C ATOM 208 CD1 LEU A 16 -0.287 -3.275 4.622 1.00 0.37 C ATOM 209 CD2 LEU A 16 -1.727 -3.583 2.622 1.00 0.35 C ATOM 0 H LEU A 16 -1.533 -4.144 7.227 1.00 0.24 H new ATOM 0 HA LEU A 16 -3.491 -2.275 5.860 1.00 0.27 H new ATOM 0 HB2 LEU A 16 -2.132 -4.951 5.210 1.00 0.30 H new ATOM 0 HB3 LEU A 16 -3.498 -4.357 4.288 1.00 0.30 H new ATOM 0 HG LEU A 16 -2.051 -2.118 4.170 1.00 0.31 H new ATOM 0 HD11 LEU A 16 0.377 -2.637 4.039 1.00 0.37 H new ATOM 0 HD12 LEU A 16 -0.263 -2.966 5.667 1.00 0.37 H new ATOM 0 HD13 LEU A 16 0.043 -4.311 4.542 1.00 0.37 H new ATOM 0 HD21 LEU A 16 -1.057 -2.943 2.047 1.00 0.35 H new ATOM 0 HD22 LEU A 16 -1.395 -4.618 2.545 1.00 0.35 H new ATOM 0 HD23 LEU A 16 -2.739 -3.496 2.227 1.00 0.35 H new ATOM 221 N SER A 17 -4.176 -4.431 8.000 1.00 0.30 N ATOM 222 CA SER A 17 -5.308 -5.108 8.698 1.00 0.33 C ATOM 223 C SER A 17 -6.059 -4.089 9.560 1.00 0.31 C ATOM 224 O SER A 17 -7.103 -4.373 10.114 1.00 0.34 O ATOM 225 CB SER A 17 -4.658 -6.182 9.569 1.00 0.36 C ATOM 226 OG SER A 17 -4.364 -7.320 8.770 1.00 0.47 O ATOM 0 H SER A 17 -3.313 -4.360 8.539 1.00 0.30 H new ATOM 0 HA SER A 17 -6.030 -5.541 8.006 1.00 0.33 H new ATOM 0 HB2 SER A 17 -3.745 -5.796 10.022 1.00 0.36 H new ATOM 0 HB3 SER A 17 -5.326 -6.459 10.385 1.00 0.36 H new ATOM 0 HG SER A 17 -3.408 -7.329 8.553 1.00 0.47 H new ATOM 232 N ALA A 18 -5.531 -2.899 9.664 1.00 0.29 N ATOM 233 CA ALA A 18 -6.199 -1.842 10.475 1.00 0.30 C ATOM 234 C ALA A 18 -6.002 -0.484 9.793 1.00 0.30 C ATOM 235 O ALA A 18 -5.409 0.416 10.351 1.00 0.32 O ATOM 236 CB ALA A 18 -5.492 -1.872 11.830 1.00 0.34 C ATOM 0 H ALA A 18 -4.659 -2.613 9.218 1.00 0.29 H new ATOM 0 HA ALA A 18 -7.272 -2.004 10.581 1.00 0.30 H new ATOM 0 HB1 ALA A 18 -5.929 -1.119 12.485 1.00 0.34 H new ATOM 0 HB2 ALA A 18 -5.610 -2.858 12.280 1.00 0.34 H new ATOM 0 HB3 ALA A 18 -4.432 -1.661 11.692 1.00 0.34 H new ATOM 242 N PRO A 19 -6.504 -0.398 8.589 1.00 0.35 N ATOM 243 CA PRO A 19 -6.380 0.846 7.794 1.00 0.39 C ATOM 244 C PRO A 19 -7.302 1.980 8.296 1.00 0.38 C ATOM 245 O PRO A 19 -6.971 3.135 8.118 1.00 0.41 O ATOM 246 CB PRO A 19 -6.758 0.409 6.381 1.00 0.49 C ATOM 247 CG PRO A 19 -7.612 -0.806 6.552 1.00 0.50 C ATOM 248 CD PRO A 19 -7.226 -1.451 7.863 1.00 0.42 C ATOM 0 HA PRO A 19 -5.378 1.269 7.863 1.00 0.39 H new ATOM 0 HB2 PRO A 19 -7.299 1.198 5.858 1.00 0.49 H new ATOM 0 HB3 PRO A 19 -5.871 0.184 5.789 1.00 0.49 H new ATOM 0 HG2 PRO A 19 -8.668 -0.535 6.554 1.00 0.50 H new ATOM 0 HG3 PRO A 19 -7.462 -1.500 5.725 1.00 0.50 H new ATOM 0 HD2 PRO A 19 -8.104 -1.784 8.416 1.00 0.42 H new ATOM 0 HD3 PRO A 19 -6.597 -2.327 7.705 1.00 0.42 H new ATOM 256 N PRO A 20 -8.428 1.651 8.897 1.00 0.41 N ATOM 257 CA PRO A 20 -9.335 2.720 9.380 1.00 0.46 C ATOM 258 C PRO A 20 -8.776 3.365 10.653 1.00 0.42 C ATOM 259 O PRO A 20 -9.226 4.410 11.078 1.00 0.53 O ATOM 260 CB PRO A 20 -10.641 1.988 9.668 1.00 0.53 C ATOM 261 CG PRO A 20 -10.246 0.572 9.933 1.00 0.50 C ATOM 262 CD PRO A 20 -8.964 0.311 9.183 1.00 0.45 C ATOM 0 HA PRO A 20 -9.459 3.529 8.660 1.00 0.46 H new ATOM 0 HB2 PRO A 20 -11.154 2.421 10.527 1.00 0.53 H new ATOM 0 HB3 PRO A 20 -11.325 2.054 8.822 1.00 0.53 H new ATOM 0 HG2 PRO A 20 -10.106 0.407 11.001 1.00 0.50 H new ATOM 0 HG3 PRO A 20 -11.028 -0.112 9.605 1.00 0.50 H new ATOM 0 HD2 PRO A 20 -8.267 -0.277 9.780 1.00 0.45 H new ATOM 0 HD3 PRO A 20 -9.147 -0.248 8.265 1.00 0.45 H new ATOM 270 N PHE A 21 -7.798 2.751 11.265 1.00 0.34 N ATOM 271 CA PHE A 21 -7.216 3.335 12.510 1.00 0.35 C ATOM 272 C PHE A 21 -5.755 3.735 12.286 1.00 0.33 C ATOM 273 O PHE A 21 -5.003 3.910 13.223 1.00 0.44 O ATOM 274 CB PHE A 21 -7.305 2.219 13.551 1.00 0.37 C ATOM 275 CG PHE A 21 -8.675 1.590 13.506 1.00 0.42 C ATOM 276 CD1 PHE A 21 -9.818 2.398 13.510 1.00 0.54 C ATOM 277 CD2 PHE A 21 -8.803 0.197 13.456 1.00 0.48 C ATOM 278 CE1 PHE A 21 -11.089 1.813 13.468 1.00 0.62 C ATOM 279 CE2 PHE A 21 -10.074 -0.389 13.414 1.00 0.57 C ATOM 280 CZ PHE A 21 -11.217 0.419 13.419 1.00 0.61 C ATOM 0 H PHE A 21 -7.378 1.874 10.958 1.00 0.34 H new ATOM 0 HA PHE A 21 -7.746 4.235 12.823 1.00 0.35 H new ATOM 0 HB2 PHE A 21 -6.542 1.465 13.357 1.00 0.37 H new ATOM 0 HB3 PHE A 21 -7.111 2.620 14.546 1.00 0.37 H new ATOM 0 HD1 PHE A 21 -9.719 3.473 13.545 1.00 0.54 H new ATOM 0 HD2 PHE A 21 -7.921 -0.426 13.450 1.00 0.48 H new ATOM 0 HE1 PHE A 21 -11.971 2.436 13.473 1.00 0.62 H new ATOM 0 HE2 PHE A 21 -10.172 -1.464 13.378 1.00 0.57 H new ATOM 0 HZ PHE A 21 -12.198 -0.032 13.385 1.00 0.61 H new ATOM 290 N VAL A 22 -5.342 3.875 11.057 1.00 0.29 N ATOM 291 CA VAL A 22 -3.924 4.257 10.798 1.00 0.32 C ATOM 292 C VAL A 22 -3.825 5.188 9.587 1.00 0.35 C ATOM 293 O VAL A 22 -4.815 5.691 9.094 1.00 0.47 O ATOM 294 CB VAL A 22 -3.208 2.936 10.516 1.00 0.34 C ATOM 295 CG1 VAL A 22 -3.505 1.940 11.638 1.00 0.35 C ATOM 296 CG2 VAL A 22 -3.700 2.363 9.186 1.00 0.37 C ATOM 0 H VAL A 22 -5.919 3.743 10.226 1.00 0.29 H new ATOM 0 HA VAL A 22 -3.486 4.794 11.639 1.00 0.32 H new ATOM 0 HB VAL A 22 -2.134 3.113 10.463 1.00 0.34 H new ATOM 0 HG11 VAL A 22 -2.993 0.999 11.434 1.00 0.35 H new ATOM 0 HG12 VAL A 22 -3.154 2.346 12.587 1.00 0.35 H new ATOM 0 HG13 VAL A 22 -4.579 1.764 11.693 1.00 0.35 H new ATOM 0 HG21 VAL A 22 -3.190 1.421 8.985 1.00 0.37 H new ATOM 0 HG22 VAL A 22 -4.775 2.189 9.240 1.00 0.37 H new ATOM 0 HG23 VAL A 22 -3.487 3.070 8.384 1.00 0.37 H new ATOM 306 N GLN A 23 -2.631 5.423 9.107 1.00 0.32 N ATOM 307 CA GLN A 23 -2.458 6.323 7.929 1.00 0.37 C ATOM 308 C GLN A 23 -1.240 5.893 7.105 1.00 0.33 C ATOM 309 O GLN A 23 -1.252 5.951 5.891 1.00 0.35 O ATOM 310 CB GLN A 23 -2.232 7.717 8.522 1.00 0.45 C ATOM 311 CG GLN A 23 -1.762 8.681 7.424 1.00 0.52 C ATOM 312 CD GLN A 23 -2.981 9.298 6.735 1.00 0.94 C ATOM 313 OE1 GLN A 23 -3.734 10.028 7.346 1.00 1.28 O ATOM 314 NE2 GLN A 23 -3.209 9.030 5.478 1.00 1.29 N ATOM 0 H GLN A 23 -1.767 5.030 9.481 1.00 0.32 H new ATOM 0 HA GLN A 23 -3.320 6.295 7.263 1.00 0.37 H new ATOM 0 HB2 GLN A 23 -3.155 8.085 8.971 1.00 0.45 H new ATOM 0 HB3 GLN A 23 -1.488 7.667 9.317 1.00 0.45 H new ATOM 0 HG2 GLN A 23 -1.138 9.464 7.855 1.00 0.52 H new ATOM 0 HG3 GLN A 23 -1.149 8.150 6.696 1.00 0.52 H new ATOM 0 HE21 GLN A 23 -2.576 8.417 4.964 1.00 1.29 H new ATOM 0 HE22 GLN A 23 -4.020 9.434 5.009 1.00 1.29 H new ATOM 323 N CYS A 24 -0.183 5.478 7.749 1.00 0.31 N ATOM 324 CA CYS A 24 1.030 5.069 6.985 1.00 0.29 C ATOM 325 C CYS A 24 0.738 3.832 6.133 1.00 0.27 C ATOM 326 O CYS A 24 -0.302 3.213 6.239 1.00 0.31 O ATOM 327 CB CYS A 24 2.112 4.787 8.040 1.00 0.31 C ATOM 328 SG CYS A 24 1.918 3.119 8.725 1.00 0.30 S ATOM 0 H CYS A 24 -0.107 5.405 8.763 1.00 0.31 H new ATOM 0 HA CYS A 24 1.355 5.844 6.291 1.00 0.29 H new ATOM 0 HB2 CYS A 24 3.100 4.889 7.591 1.00 0.31 H new ATOM 0 HB3 CYS A 24 2.048 5.524 8.840 1.00 0.31 H new ATOM 333 N GLY A 25 1.655 3.486 5.280 1.00 0.26 N ATOM 334 CA GLY A 25 1.470 2.310 4.388 1.00 0.26 C ATOM 335 C GLY A 25 2.790 1.556 4.293 1.00 0.23 C ATOM 336 O GLY A 25 3.761 1.911 4.926 1.00 0.22 O ATOM 0 H GLY A 25 2.541 3.976 5.160 1.00 0.26 H new ATOM 0 HA2 GLY A 25 0.690 1.658 4.780 1.00 0.26 H new ATOM 0 HA3 GLY A 25 1.148 2.634 3.398 1.00 0.26 H new ATOM 340 N TRP A 26 2.841 0.522 3.510 1.00 0.23 N ATOM 341 CA TRP A 26 4.108 -0.244 3.385 1.00 0.23 C ATOM 342 C TRP A 26 4.953 0.373 2.264 1.00 0.23 C ATOM 343 O TRP A 26 4.458 0.689 1.199 1.00 0.26 O ATOM 344 CB TRP A 26 3.651 -1.664 3.035 1.00 0.27 C ATOM 345 CG TRP A 26 4.674 -2.659 3.480 1.00 0.30 C ATOM 346 CD1 TRP A 26 5.488 -3.362 2.658 1.00 0.40 C ATOM 347 CD2 TRP A 26 4.999 -3.080 4.835 1.00 0.29 C ATOM 348 NE1 TRP A 26 6.291 -4.188 3.425 1.00 0.44 N ATOM 349 CE2 TRP A 26 6.026 -4.050 4.773 1.00 0.37 C ATOM 350 CE3 TRP A 26 4.505 -2.717 6.098 1.00 0.29 C ATOM 351 CZ2 TRP A 26 6.544 -4.640 5.927 1.00 0.41 C ATOM 352 CZ3 TRP A 26 5.024 -3.308 7.262 1.00 0.34 C ATOM 353 CH2 TRP A 26 6.041 -4.268 7.176 1.00 0.38 C ATOM 0 H TRP A 26 2.062 0.173 2.951 1.00 0.23 H new ATOM 0 HA TRP A 26 4.724 -0.235 4.284 1.00 0.23 H new ATOM 0 HB2 TRP A 26 2.695 -1.875 3.514 1.00 0.27 H new ATOM 0 HB3 TRP A 26 3.494 -1.749 1.960 1.00 0.27 H new ATOM 0 HD1 TRP A 26 5.508 -3.290 1.581 1.00 0.40 H new ATOM 0 HE1 TRP A 26 6.993 -4.821 3.041 1.00 0.44 H new ATOM 0 HE3 TRP A 26 3.721 -1.978 6.175 1.00 0.29 H new ATOM 0 HZ2 TRP A 26 7.328 -5.379 5.855 1.00 0.41 H new ATOM 0 HZ3 TRP A 26 4.637 -3.021 8.229 1.00 0.34 H new ATOM 0 HH2 TRP A 26 6.435 -4.720 8.074 1.00 0.38 H new ATOM 364 N CYS A 27 6.220 0.581 2.501 1.00 0.25 N ATOM 365 CA CYS A 27 7.066 1.204 1.444 1.00 0.27 C ATOM 366 C CYS A 27 8.375 0.431 1.262 1.00 0.31 C ATOM 367 O CYS A 27 9.333 0.622 1.985 1.00 0.32 O ATOM 368 CB CYS A 27 7.348 2.617 1.957 1.00 0.26 C ATOM 369 SG CYS A 27 7.253 3.797 0.586 1.00 0.33 S ATOM 0 H CYS A 27 6.701 0.350 3.370 1.00 0.25 H new ATOM 0 HA CYS A 27 6.571 1.203 0.473 1.00 0.27 H new ATOM 0 HB2 CYS A 27 6.627 2.884 2.730 1.00 0.26 H new ATOM 0 HB3 CYS A 27 8.336 2.657 2.416 1.00 0.26 H new ATOM 374 N HIS A 28 8.425 -0.418 0.275 1.00 0.36 N ATOM 375 CA HIS A 28 9.668 -1.199 -0.012 1.00 0.42 C ATOM 376 C HIS A 28 10.190 -1.992 1.201 1.00 0.42 C ATOM 377 O HIS A 28 11.205 -2.651 1.098 1.00 0.48 O ATOM 378 CB HIS A 28 10.693 -0.147 -0.426 1.00 0.46 C ATOM 379 CG HIS A 28 11.222 -0.476 -1.794 1.00 0.97 C ATOM 380 ND1 HIS A 28 11.530 0.505 -2.721 1.00 1.54 N ATOM 381 CD2 HIS A 28 11.499 -1.673 -2.408 1.00 1.59 C ATOM 382 CE1 HIS A 28 11.972 -0.111 -3.832 1.00 2.07 C ATOM 383 NE2 HIS A 28 11.973 -1.439 -3.696 1.00 2.11 N ATOM 0 H HIS A 28 7.647 -0.609 -0.357 1.00 0.36 H new ATOM 0 HA HIS A 28 9.474 -1.951 -0.777 1.00 0.42 H new ATOM 0 HB2 HIS A 28 10.234 0.842 -0.430 1.00 0.46 H new ATOM 0 HB3 HIS A 28 11.510 -0.117 0.294 1.00 0.46 H new ATOM 0 HD2 HIS A 28 11.369 -2.647 -1.960 1.00 1.59 H new ATOM 0 HE1 HIS A 28 12.288 0.406 -4.726 1.00 2.07 H new ATOM 0 HE2 HIS A 28 12.259 -2.133 -4.387 1.00 2.11 H new ATOM 391 N ASP A 29 9.534 -1.966 2.338 1.00 0.37 N ATOM 392 CA ASP A 29 10.062 -2.758 3.497 1.00 0.40 C ATOM 393 C ASP A 29 9.326 -2.420 4.803 1.00 0.36 C ATOM 394 O ASP A 29 8.604 -3.235 5.340 1.00 0.46 O ATOM 395 CB ASP A 29 11.550 -2.388 3.619 1.00 0.47 C ATOM 396 CG ASP A 29 11.757 -0.907 3.294 1.00 0.57 C ATOM 397 OD1 ASP A 29 10.920 -0.112 3.692 1.00 0.73 O ATOM 398 OD2 ASP A 29 12.748 -0.594 2.656 1.00 0.68 O ATOM 0 H ASP A 29 8.675 -1.444 2.513 1.00 0.37 H new ATOM 0 HA ASP A 29 9.915 -3.825 3.328 1.00 0.40 H new ATOM 0 HB2 ASP A 29 11.903 -2.599 4.629 1.00 0.47 H new ATOM 0 HB3 ASP A 29 12.141 -3.002 2.940 1.00 0.47 H new ATOM 403 N LYS A 30 9.524 -1.244 5.337 1.00 0.32 N ATOM 404 CA LYS A 30 8.856 -0.889 6.626 1.00 0.31 C ATOM 405 C LYS A 30 7.499 -0.227 6.388 1.00 0.27 C ATOM 406 O LYS A 30 7.104 0.033 5.268 1.00 0.30 O ATOM 407 CB LYS A 30 9.816 0.089 7.306 1.00 0.35 C ATOM 408 CG LYS A 30 9.569 0.088 8.816 1.00 0.40 C ATOM 409 CD LYS A 30 10.765 0.730 9.521 1.00 0.49 C ATOM 410 CE LYS A 30 10.497 2.224 9.707 1.00 0.94 C ATOM 411 NZ LYS A 30 9.858 2.332 11.048 1.00 1.39 N ATOM 0 H LYS A 30 10.117 -0.516 4.939 1.00 0.32 H new ATOM 0 HA LYS A 30 8.658 -1.772 7.233 1.00 0.31 H new ATOM 0 HB2 LYS A 30 10.848 -0.194 7.096 1.00 0.35 H new ATOM 0 HB3 LYS A 30 9.673 1.092 6.905 1.00 0.35 H new ATOM 0 HG2 LYS A 30 8.657 0.638 9.048 1.00 0.40 H new ATOM 0 HG3 LYS A 30 9.426 -0.932 9.173 1.00 0.40 H new ATOM 0 HD2 LYS A 30 10.930 0.255 10.488 1.00 0.49 H new ATOM 0 HD3 LYS A 30 11.671 0.581 8.934 1.00 0.49 H new ATOM 0 HE2 LYS A 30 11.421 2.800 9.662 1.00 0.94 H new ATOM 0 HE3 LYS A 30 9.843 2.609 8.925 1.00 0.94 H new ATOM 0 HZ1 LYS A 30 9.643 3.329 11.251 1.00 1.39 H new ATOM 0 HZ2 LYS A 30 8.978 1.778 11.059 1.00 1.39 H new ATOM 0 HZ3 LYS A 30 10.507 1.964 11.772 1.00 1.39 H new ATOM 425 N CYS A 31 6.781 0.044 7.446 1.00 0.26 N ATOM 426 CA CYS A 31 5.444 0.685 7.302 1.00 0.25 C ATOM 427 C CYS A 31 5.566 2.207 7.419 1.00 0.25 C ATOM 428 O CYS A 31 5.728 2.749 8.494 1.00 0.29 O ATOM 429 CB CYS A 31 4.622 0.120 8.461 1.00 0.29 C ATOM 430 SG CYS A 31 2.890 -0.031 7.960 1.00 0.38 S ATOM 0 H CYS A 31 7.065 -0.152 8.406 1.00 0.26 H new ATOM 0 HA CYS A 31 4.987 0.483 6.333 1.00 0.25 H new ATOM 0 HB2 CYS A 31 5.012 -0.854 8.756 1.00 0.29 H new ATOM 0 HB3 CYS A 31 4.704 0.772 9.330 1.00 0.29 H new ATOM 435 N VAL A 32 5.482 2.895 6.316 1.00 0.24 N ATOM 436 CA VAL A 32 5.584 4.381 6.341 1.00 0.25 C ATOM 437 C VAL A 32 4.716 4.971 5.226 1.00 0.25 C ATOM 438 O VAL A 32 4.209 4.256 4.384 1.00 0.28 O ATOM 439 CB VAL A 32 7.059 4.678 6.079 1.00 0.26 C ATOM 440 CG1 VAL A 32 7.930 3.827 7.006 1.00 0.31 C ATOM 441 CG2 VAL A 32 7.386 4.347 4.620 1.00 0.26 C ATOM 0 H VAL A 32 5.346 2.489 5.390 1.00 0.24 H new ATOM 0 HA VAL A 32 5.244 4.811 7.283 1.00 0.25 H new ATOM 0 HB VAL A 32 7.259 5.732 6.270 1.00 0.26 H new ATOM 0 HG11 VAL A 32 8.982 4.042 6.816 1.00 0.31 H new ATOM 0 HG12 VAL A 32 7.694 4.061 8.044 1.00 0.31 H new ATOM 0 HG13 VAL A 32 7.736 2.771 6.819 1.00 0.31 H new ATOM 0 HG21 VAL A 32 8.438 4.557 4.426 1.00 0.26 H new ATOM 0 HG22 VAL A 32 7.186 3.292 4.433 1.00 0.26 H new ATOM 0 HG23 VAL A 32 6.767 4.956 3.961 1.00 0.26 H new ATOM 451 N ARG A 33 4.543 6.263 5.201 1.00 0.27 N ATOM 452 CA ARG A 33 3.711 6.873 4.125 1.00 0.27 C ATOM 453 C ARG A 33 4.590 7.718 3.196 1.00 0.27 C ATOM 454 O ARG A 33 5.768 7.912 3.438 1.00 0.30 O ATOM 455 CB ARG A 33 2.677 7.739 4.852 1.00 0.34 C ATOM 456 CG ARG A 33 1.414 7.867 3.994 1.00 0.41 C ATOM 457 CD ARG A 33 1.115 9.348 3.748 1.00 0.54 C ATOM 458 NE ARG A 33 -0.322 9.396 3.354 1.00 0.49 N ATOM 459 CZ ARG A 33 -0.650 9.559 2.101 1.00 0.60 C ATOM 460 NH1 ARG A 33 -0.143 8.780 1.187 1.00 0.61 N ATOM 461 NH2 ARG A 33 -1.486 10.504 1.763 1.00 0.88 N ATOM 0 H ARG A 33 4.938 6.920 5.874 1.00 0.27 H new ATOM 0 HA ARG A 33 3.227 6.123 3.499 1.00 0.27 H new ATOM 0 HB2 ARG A 33 2.430 7.294 5.816 1.00 0.34 H new ATOM 0 HB3 ARG A 33 3.093 8.726 5.054 1.00 0.34 H new ATOM 0 HG2 ARG A 33 1.552 7.350 3.044 1.00 0.41 H new ATOM 0 HG3 ARG A 33 0.571 7.393 4.496 1.00 0.41 H new ATOM 0 HD2 ARG A 33 1.298 9.941 4.644 1.00 0.54 H new ATOM 0 HD3 ARG A 33 1.753 9.753 2.962 1.00 0.54 H new ATOM 0 HE ARG A 33 -1.049 9.301 4.063 1.00 0.49 H new ATOM 0 HH11 ARG A 33 0.510 8.043 1.451 1.00 0.61 H new ATOM 0 HH12 ARG A 33 -0.400 8.908 0.208 1.00 0.61 H new ATOM 0 HH21 ARG A 33 -1.882 11.114 2.478 1.00 0.88 H new ATOM 0 HH22 ARG A 33 -1.743 10.632 0.784 1.00 0.88 H new ATOM 475 N SER A 34 4.031 8.210 2.127 1.00 0.29 N ATOM 476 CA SER A 34 4.831 9.030 1.168 1.00 0.35 C ATOM 477 C SER A 34 5.709 10.039 1.913 1.00 0.36 C ATOM 478 O SER A 34 6.823 10.317 1.517 1.00 0.45 O ATOM 479 CB SER A 34 3.797 9.756 0.310 1.00 0.43 C ATOM 480 OG SER A 34 3.676 9.093 -0.941 1.00 0.95 O ATOM 0 H SER A 34 3.052 8.081 1.873 1.00 0.29 H new ATOM 0 HA SER A 34 5.504 8.414 0.572 1.00 0.35 H new ATOM 0 HB2 SER A 34 2.834 9.775 0.819 1.00 0.43 H new ATOM 0 HB3 SER A 34 4.097 10.793 0.158 1.00 0.43 H new ATOM 0 HG SER A 34 3.012 9.556 -1.493 1.00 0.95 H new ATOM 486 N GLU A 35 5.214 10.598 2.983 1.00 0.38 N ATOM 487 CA GLU A 35 6.020 11.597 3.742 1.00 0.44 C ATOM 488 C GLU A 35 7.259 10.941 4.357 1.00 0.40 C ATOM 489 O GLU A 35 8.178 11.611 4.787 1.00 0.52 O ATOM 490 CB GLU A 35 5.084 12.107 4.838 1.00 0.52 C ATOM 491 CG GLU A 35 4.517 13.466 4.428 1.00 1.03 C ATOM 492 CD GLU A 35 3.228 13.740 5.205 1.00 1.41 C ATOM 493 OE1 GLU A 35 3.204 13.455 6.392 1.00 1.62 O ATOM 494 OE2 GLU A 35 2.288 14.228 4.600 1.00 1.93 O ATOM 0 H GLU A 35 4.288 10.407 3.365 1.00 0.38 H new ATOM 0 HA GLU A 35 6.381 12.401 3.101 1.00 0.44 H new ATOM 0 HB2 GLU A 35 4.274 11.396 5.000 1.00 0.52 H new ATOM 0 HB3 GLU A 35 5.624 12.195 5.781 1.00 0.52 H new ATOM 0 HG2 GLU A 35 5.247 14.251 4.627 1.00 1.03 H new ATOM 0 HG3 GLU A 35 4.318 13.480 3.356 1.00 1.03 H new ATOM 501 N GLU A 36 7.298 9.638 4.406 1.00 0.37 N ATOM 502 CA GLU A 36 8.483 8.957 4.999 1.00 0.42 C ATOM 503 C GLU A 36 9.175 8.076 3.954 1.00 0.37 C ATOM 504 O GLU A 36 10.283 7.619 4.152 1.00 0.47 O ATOM 505 CB GLU A 36 7.924 8.108 6.140 1.00 0.55 C ATOM 506 CG GLU A 36 8.154 8.831 7.470 1.00 0.99 C ATOM 507 CD GLU A 36 8.180 7.813 8.612 1.00 1.40 C ATOM 508 OE1 GLU A 36 7.841 6.666 8.366 1.00 1.68 O ATOM 509 OE2 GLU A 36 8.541 8.195 9.713 1.00 1.96 O ATOM 0 H GLU A 36 6.564 9.018 4.063 1.00 0.37 H new ATOM 0 HA GLU A 36 9.231 9.667 5.351 1.00 0.42 H new ATOM 0 HB2 GLU A 36 6.859 7.931 5.989 1.00 0.55 H new ATOM 0 HB3 GLU A 36 8.410 7.133 6.155 1.00 0.55 H new ATOM 0 HG2 GLU A 36 9.095 9.381 7.438 1.00 0.99 H new ATOM 0 HG3 GLU A 36 7.363 9.562 7.639 1.00 0.99 H new ATOM 516 N CYS A 37 8.536 7.834 2.842 1.00 0.37 N ATOM 517 CA CYS A 37 9.171 6.984 1.794 1.00 0.34 C ATOM 518 C CYS A 37 10.335 7.737 1.139 1.00 0.38 C ATOM 519 O CYS A 37 10.249 8.918 0.872 1.00 0.59 O ATOM 520 CB CYS A 37 8.066 6.711 0.772 1.00 0.34 C ATOM 521 SG CYS A 37 6.857 5.565 1.483 1.00 0.35 S ATOM 0 H CYS A 37 7.606 8.186 2.614 1.00 0.37 H new ATOM 0 HA CYS A 37 9.578 6.060 2.205 1.00 0.34 H new ATOM 0 HB2 CYS A 37 7.577 7.644 0.491 1.00 0.34 H new ATOM 0 HB3 CYS A 37 8.493 6.288 -0.137 1.00 0.34 H new ATOM 563 N THR A 41 7.271 7.438 -3.755 1.00 0.48 N ATOM 564 CA THR A 41 6.524 6.175 -4.015 1.00 0.45 C ATOM 565 C THR A 41 6.001 5.593 -2.699 1.00 0.41 C ATOM 566 O THR A 41 6.639 5.687 -1.669 1.00 0.54 O ATOM 567 CB THR A 41 7.545 5.232 -4.651 1.00 0.51 C ATOM 568 OG1 THR A 41 6.868 4.117 -5.212 1.00 0.60 O ATOM 569 CG2 THR A 41 8.528 4.750 -3.585 1.00 0.59 C ATOM 0 HA THR A 41 5.660 6.331 -4.660 1.00 0.45 H new ATOM 0 HB THR A 41 8.091 5.759 -5.434 1.00 0.51 H new ATOM 0 HG1 THR A 41 7.520 3.511 -5.622 1.00 0.60 H new ATOM 0 HG21 THR A 41 9.256 4.078 -4.039 1.00 0.59 H new ATOM 0 HG22 THR A 41 9.045 5.607 -3.153 1.00 0.59 H new ATOM 0 HG23 THR A 41 7.985 4.221 -2.802 1.00 0.59 H new ATOM 577 N TRP A 42 4.842 4.998 -2.728 1.00 0.35 N ATOM 578 CA TRP A 42 4.265 4.410 -1.484 1.00 0.32 C ATOM 579 C TRP A 42 3.381 3.212 -1.846 1.00 0.33 C ATOM 580 O TRP A 42 2.633 3.259 -2.802 1.00 0.38 O ATOM 581 CB TRP A 42 3.433 5.544 -0.883 1.00 0.33 C ATOM 582 CG TRP A 42 2.671 5.051 0.302 1.00 0.31 C ATOM 583 CD1 TRP A 42 3.183 4.879 1.539 1.00 0.30 C ATOM 584 CD2 TRP A 42 1.267 4.674 0.381 1.00 0.33 C ATOM 585 NE1 TRP A 42 2.182 4.424 2.377 1.00 0.30 N ATOM 586 CE2 TRP A 42 0.981 4.277 1.708 1.00 0.32 C ATOM 587 CE3 TRP A 42 0.225 4.637 -0.564 1.00 0.40 C ATOM 588 CZ2 TRP A 42 -0.299 3.861 2.084 1.00 0.34 C ATOM 589 CZ3 TRP A 42 -1.061 4.219 -0.189 1.00 0.44 C ATOM 590 CH2 TRP A 42 -1.322 3.831 1.132 1.00 0.40 C ATOM 0 H TRP A 42 4.266 4.892 -3.563 1.00 0.35 H new ATOM 0 HA TRP A 42 5.020 4.046 -0.787 1.00 0.32 H new ATOM 0 HB2 TRP A 42 4.085 6.367 -0.589 1.00 0.33 H new ATOM 0 HB3 TRP A 42 2.743 5.935 -1.631 1.00 0.33 H new ATOM 0 HD1 TRP A 42 4.207 5.066 1.827 1.00 0.30 H new ATOM 0 HE1 TRP A 42 2.313 4.221 3.368 1.00 0.30 H new ATOM 0 HE3 TRP A 42 0.416 4.932 -1.585 1.00 0.40 H new ATOM 0 HZ2 TRP A 42 -0.497 3.565 3.104 1.00 0.34 H new ATOM 0 HZ3 TRP A 42 -1.854 4.196 -0.922 1.00 0.44 H new ATOM 0 HH2 TRP A 42 -2.313 3.509 1.414 1.00 0.40 H new ATOM 601 N THR A 43 3.457 2.137 -1.105 1.00 0.30 N ATOM 602 CA THR A 43 2.608 0.959 -1.447 1.00 0.33 C ATOM 603 C THR A 43 1.941 0.385 -0.196 1.00 0.30 C ATOM 604 O THR A 43 2.175 0.821 0.915 1.00 0.30 O ATOM 605 CB THR A 43 3.565 -0.064 -2.068 1.00 0.36 C ATOM 606 OG1 THR A 43 2.816 -1.161 -2.570 1.00 0.44 O ATOM 607 CG2 THR A 43 4.549 -0.562 -1.011 1.00 0.34 C ATOM 0 H THR A 43 4.060 2.024 -0.290 1.00 0.30 H new ATOM 0 HA THR A 43 1.802 1.228 -2.130 1.00 0.33 H new ATOM 0 HB THR A 43 4.119 0.406 -2.880 1.00 0.36 H new ATOM 0 HG1 THR A 43 3.425 -1.817 -2.970 1.00 0.44 H new ATOM 0 HG21 THR A 43 5.227 -1.289 -1.459 1.00 0.34 H new ATOM 0 HG22 THR A 43 5.124 0.279 -0.624 1.00 0.34 H new ATOM 0 HG23 THR A 43 4.000 -1.032 -0.195 1.00 0.34 H new ATOM 615 N GLN A 44 1.103 -0.591 -0.373 1.00 0.29 N ATOM 616 CA GLN A 44 0.414 -1.202 0.793 1.00 0.27 C ATOM 617 C GLN A 44 0.215 -2.696 0.542 1.00 0.25 C ATOM 618 O GLN A 44 -0.873 -3.150 0.246 1.00 0.29 O ATOM 619 CB GLN A 44 -0.929 -0.475 0.892 1.00 0.33 C ATOM 620 CG GLN A 44 -1.563 -0.376 -0.495 1.00 0.41 C ATOM 621 CD GLN A 44 -2.918 -1.084 -0.489 1.00 0.84 C ATOM 622 OE1 GLN A 44 -3.207 -1.874 -1.365 1.00 1.63 O ATOM 623 NE2 GLN A 44 -3.765 -0.836 0.471 1.00 0.77 N ATOM 0 H GLN A 44 0.864 -0.995 -1.279 1.00 0.29 H new ATOM 0 HA GLN A 44 0.983 -1.106 1.718 1.00 0.27 H new ATOM 0 HB2 GLN A 44 -1.594 -1.010 1.569 1.00 0.33 H new ATOM 0 HB3 GLN A 44 -0.784 0.522 1.309 1.00 0.33 H new ATOM 0 HG2 GLN A 44 -1.689 0.670 -0.775 1.00 0.41 H new ATOM 0 HG3 GLN A 44 -0.908 -0.829 -1.239 1.00 0.41 H new ATOM 0 HE21 GLN A 44 -3.522 -0.173 1.207 1.00 0.77 H new ATOM 0 HE22 GLN A 44 -4.670 -1.306 0.486 1.00 0.77 H new ATOM 632 N GLN A 45 1.263 -3.464 0.654 1.00 0.25 N ATOM 633 CA GLN A 45 1.143 -4.929 0.422 1.00 0.28 C ATOM 634 C GLN A 45 0.642 -5.624 1.690 1.00 0.27 C ATOM 635 O GLN A 45 1.166 -5.427 2.769 1.00 0.30 O ATOM 636 CB GLN A 45 2.559 -5.391 0.076 1.00 0.37 C ATOM 637 CG GLN A 45 2.502 -6.374 -1.094 1.00 0.95 C ATOM 638 CD GLN A 45 3.349 -7.606 -0.768 1.00 1.73 C ATOM 639 OE1 GLN A 45 4.535 -7.496 -0.528 1.00 2.52 O ATOM 640 NE2 GLN A 45 2.784 -8.782 -0.749 1.00 2.10 N ATOM 0 H GLN A 45 2.199 -3.139 0.897 1.00 0.25 H new ATOM 0 HA GLN A 45 0.433 -5.167 -0.370 1.00 0.28 H new ATOM 0 HB2 GLN A 45 3.179 -4.534 -0.185 1.00 0.37 H new ATOM 0 HB3 GLN A 45 3.020 -5.866 0.942 1.00 0.37 H new ATOM 0 HG2 GLN A 45 1.470 -6.669 -1.285 1.00 0.95 H new ATOM 0 HG3 GLN A 45 2.870 -5.897 -2.002 1.00 0.95 H new ATOM 0 HE21 GLN A 45 1.788 -8.873 -0.951 1.00 2.10 H new ATOM 0 HE22 GLN A 45 3.338 -9.611 -0.532 1.00 2.10 H new ATOM 649 N ILE A 46 -0.376 -6.429 1.567 1.00 0.34 N ATOM 650 CA ILE A 46 -0.923 -7.136 2.760 1.00 0.44 C ATOM 651 C ILE A 46 -0.211 -8.477 2.953 1.00 0.50 C ATOM 652 O ILE A 46 0.047 -9.197 2.009 1.00 0.60 O ATOM 653 CB ILE A 46 -2.403 -7.362 2.442 1.00 0.58 C ATOM 654 CG1 ILE A 46 -3.027 -8.262 3.512 1.00 0.72 C ATOM 655 CG2 ILE A 46 -2.536 -8.039 1.076 1.00 0.68 C ATOM 656 CD1 ILE A 46 -2.855 -7.617 4.888 1.00 1.04 C ATOM 0 H ILE A 46 -0.855 -6.629 0.689 1.00 0.34 H new ATOM 0 HA ILE A 46 -0.783 -6.564 3.677 1.00 0.44 H new ATOM 0 HB ILE A 46 -2.917 -6.401 2.427 1.00 0.58 H new ATOM 0 HG12 ILE A 46 -4.085 -8.415 3.301 1.00 0.72 H new ATOM 0 HG13 ILE A 46 -2.553 -9.244 3.497 1.00 0.72 H new ATOM 0 HG21 ILE A 46 -3.590 -8.199 0.851 1.00 0.68 H new ATOM 0 HG22 ILE A 46 -2.094 -7.402 0.310 1.00 0.68 H new ATOM 0 HG23 ILE A 46 -2.019 -8.998 1.093 1.00 0.68 H new ATOM 0 HD11 ILE A 46 -3.300 -8.259 5.649 1.00 1.04 H new ATOM 0 HD12 ILE A 46 -1.794 -7.486 5.099 1.00 1.04 H new ATOM 0 HD13 ILE A 46 -3.349 -6.645 4.899 1.00 1.04 H new ATOM 668 N CYS A 47 0.111 -8.815 4.170 1.00 0.54 N ATOM 669 CA CYS A 47 0.808 -10.107 4.426 1.00 0.65 C ATOM 670 C CYS A 47 -0.212 -11.194 4.772 1.00 0.91 C ATOM 671 O CYS A 47 -1.337 -10.912 5.131 1.00 1.20 O ATOM 672 CB CYS A 47 1.727 -9.830 5.614 1.00 0.66 C ATOM 673 SG CYS A 47 3.014 -8.655 5.123 1.00 0.82 S ATOM 0 H CYS A 47 -0.078 -8.252 4.999 1.00 0.54 H new ATOM 0 HA CYS A 47 1.364 -10.460 3.557 1.00 0.65 H new ATOM 0 HB2 CYS A 47 1.151 -9.427 6.447 1.00 0.66 H new ATOM 0 HB3 CYS A 47 2.181 -10.759 5.960 1.00 0.66 H new