USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 290 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 5 THR OG1 : rot 20:sc= 0.458 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -1.03 K(o=-1,f=-7.5!) USER MOD Single : A 19 HIS : no HD1:sc= -0.0898 X(o=-0.09,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.224 K(o=-0.22,f=-1.7) USER MOD Single : A 28 GLN : amide:sc= -0.688 X(o=-0.69,f=-0.86) USER MOD Single : A 29 GLN : amide:sc= -0.159 K(o=-0.16,f=-2.2!) USER MOD Single : A 33 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0582) USER MOD ----------------------------------------------------------------- ATOM 57 N THR A 5 7.361 -7.828 4.214 1.00 11.54 N ATOM 58 CA THR A 5 8.150 -8.152 5.396 1.00 34.32 C ATOM 59 C THR A 5 7.366 -9.046 6.351 1.00 5.44 C ATOM 60 O THR A 5 7.950 -9.809 7.120 1.00 60.11 O ATOM 61 CB THR A 5 8.589 -6.880 6.145 1.00 22.12 C ATOM 62 OG1 THR A 5 8.838 -5.823 5.212 1.00 61.34 O ATOM 63 CG2 THR A 5 9.842 -7.142 6.968 1.00 35.11 C ATOM 0 HA THR A 5 9.036 -8.684 5.049 1.00 34.32 H new ATOM 0 HB THR A 5 7.785 -6.587 6.820 1.00 22.12 H new ATOM 0 HG1 THR A 5 8.385 -6.020 4.366 1.00 61.34 H new ATOM 0 HG21 THR A 5 10.133 -6.229 7.488 1.00 35.11 H new ATOM 0 HG22 THR A 5 9.641 -7.927 7.697 1.00 35.11 H new ATOM 0 HG23 THR A 5 10.651 -7.458 6.309 1.00 35.11 H new ATOM 71 N GLU A 6 6.042 -8.945 6.297 1.00 70.02 N ATOM 72 CA GLU A 6 5.180 -9.745 7.159 1.00 73.25 C ATOM 73 C GLU A 6 5.209 -11.214 6.745 1.00 54.34 C ATOM 74 O GLU A 6 5.351 -12.104 7.584 1.00 53.45 O ATOM 75 CB GLU A 6 3.744 -9.219 7.111 1.00 52.30 C ATOM 76 CG GLU A 6 3.601 -7.794 7.619 1.00 33.04 C ATOM 77 CD GLU A 6 3.639 -7.708 9.133 1.00 75.21 C ATOM 78 OE1 GLU A 6 4.740 -7.832 9.707 1.00 21.45 O ATOM 79 OE2 GLU A 6 2.565 -7.516 9.743 1.00 65.44 O ATOM 0 H GLU A 6 5.543 -8.318 5.666 1.00 70.02 H new ATOM 0 HA GLU A 6 5.555 -9.665 8.179 1.00 73.25 H new ATOM 0 HB2 GLU A 6 3.382 -9.268 6.084 1.00 52.30 H new ATOM 0 HB3 GLU A 6 3.106 -9.873 7.705 1.00 52.30 H new ATOM 0 HG2 GLU A 6 4.402 -7.182 7.204 1.00 33.04 H new ATOM 0 HG3 GLU A 6 2.661 -7.376 7.258 1.00 33.04 H new ATOM 86 N TYR A 7 5.072 -11.459 5.446 1.00 4.23 N ATOM 87 CA TYR A 7 5.080 -12.819 4.920 1.00 13.33 C ATOM 88 C TYR A 7 6.458 -13.454 5.073 1.00 62.42 C ATOM 89 O TYR A 7 6.576 -14.637 5.392 1.00 51.12 O ATOM 90 CB TYR A 7 4.665 -12.821 3.448 1.00 12.31 C ATOM 91 CG TYR A 7 4.689 -14.193 2.814 1.00 64.11 C ATOM 92 CD1 TYR A 7 3.762 -15.163 3.175 1.00 61.14 C ATOM 93 CD2 TYR A 7 5.640 -14.520 1.855 1.00 22.32 C ATOM 94 CE1 TYR A 7 3.781 -16.419 2.598 1.00 0.45 C ATOM 95 CE2 TYR A 7 5.666 -15.773 1.273 1.00 53.32 C ATOM 96 CZ TYR A 7 4.734 -16.718 1.648 1.00 64.42 C ATOM 97 OH TYR A 7 4.757 -17.968 1.071 1.00 4.50 O ATOM 0 H TYR A 7 4.954 -10.734 4.739 1.00 4.23 H new ATOM 0 HA TYR A 7 4.364 -13.408 5.493 1.00 13.33 H new ATOM 0 HB2 TYR A 7 3.660 -12.408 3.362 1.00 12.31 H new ATOM 0 HB3 TYR A 7 5.330 -12.161 2.891 1.00 12.31 H new ATOM 0 HD1 TYR A 7 3.014 -14.932 3.919 1.00 61.14 H new ATOM 0 HD2 TYR A 7 6.371 -13.782 1.560 1.00 22.32 H new ATOM 0 HE1 TYR A 7 3.053 -17.162 2.890 1.00 0.45 H new ATOM 0 HE2 TYR A 7 6.412 -16.011 0.529 1.00 53.32 H new ATOM 0 HH TYR A 7 5.489 -18.015 0.421 1.00 4.50 H new ATOM 107 N GLU A 8 7.498 -12.659 4.843 1.00 42.05 N ATOM 108 CA GLU A 8 8.869 -13.144 4.954 1.00 50.50 C ATOM 109 C GLU A 8 9.187 -13.551 6.390 1.00 70.12 C ATOM 110 O GLU A 8 9.692 -14.645 6.638 1.00 21.41 O ATOM 111 CB GLU A 8 9.853 -12.069 4.488 1.00 51.44 C ATOM 112 CG GLU A 8 9.983 -11.976 2.976 1.00 35.55 C ATOM 113 CD GLU A 8 11.083 -11.028 2.542 1.00 22.21 C ATOM 114 OE1 GLU A 8 11.783 -10.488 3.425 1.00 73.23 O ATOM 115 OE2 GLU A 8 11.245 -10.826 1.321 1.00 40.14 O ATOM 0 H GLU A 8 7.418 -11.677 4.579 1.00 42.05 H new ATOM 0 HA GLU A 8 8.970 -14.021 4.315 1.00 50.50 H new ATOM 0 HB2 GLU A 8 9.533 -11.102 4.877 1.00 51.44 H new ATOM 0 HB3 GLU A 8 10.834 -12.276 4.916 1.00 51.44 H new ATOM 0 HG2 GLU A 8 10.183 -12.968 2.571 1.00 35.55 H new ATOM 0 HG3 GLU A 8 9.035 -11.644 2.553 1.00 35.55 H new ATOM 122 N ALA A 9 8.888 -12.662 7.331 1.00 13.11 N ATOM 123 CA ALA A 9 9.140 -12.929 8.742 1.00 53.33 C ATOM 124 C ALA A 9 8.358 -14.148 9.218 1.00 33.01 C ATOM 125 O ALA A 9 8.681 -14.743 10.247 1.00 50.41 O ATOM 126 CB ALA A 9 8.784 -11.710 9.581 1.00 63.31 C ATOM 0 H ALA A 9 8.471 -11.751 7.142 1.00 13.11 H new ATOM 0 HA ALA A 9 10.202 -13.142 8.862 1.00 53.33 H new ATOM 0 HB1 ALA A 9 8.977 -11.923 10.632 1.00 63.31 H new ATOM 0 HB2 ALA A 9 9.391 -10.861 9.265 1.00 63.31 H new ATOM 0 HB3 ALA A 9 7.729 -11.471 9.447 1.00 63.31 H new ATOM 132 N CYS A 10 7.327 -14.516 8.464 1.00 10.44 N ATOM 133 CA CYS A 10 6.497 -15.664 8.810 1.00 43.52 C ATOM 134 C CYS A 10 7.119 -16.958 8.294 1.00 34.52 C ATOM 135 O CYS A 10 7.199 -17.952 9.017 1.00 15.44 O ATOM 136 CB CYS A 10 5.091 -15.495 8.232 1.00 14.34 C ATOM 137 SG CYS A 10 4.018 -16.952 8.448 1.00 4.45 S ATOM 0 H CYS A 10 7.046 -14.035 7.609 1.00 10.44 H new ATOM 0 HA CYS A 10 6.431 -15.720 9.897 1.00 43.52 H new ATOM 0 HB2 CYS A 10 4.617 -14.635 8.704 1.00 14.34 H new ATOM 0 HB3 CYS A 10 5.172 -15.271 7.168 1.00 14.34 H new ATOM 142 N ARG A 11 7.557 -16.939 7.040 1.00 62.32 N ATOM 143 CA ARG A 11 8.170 -18.111 6.427 1.00 64.41 C ATOM 144 C ARG A 11 9.553 -18.373 7.017 1.00 42.32 C ATOM 145 O ARG A 11 10.039 -19.504 7.010 1.00 0.12 O ATOM 146 CB ARG A 11 8.277 -17.924 4.912 1.00 23.34 C ATOM 147 CG ARG A 11 9.332 -16.911 4.497 1.00 74.42 C ATOM 148 CD ARG A 11 9.489 -16.859 2.985 1.00 32.21 C ATOM 149 NE ARG A 11 9.991 -18.119 2.443 1.00 11.02 N ATOM 150 CZ ARG A 11 11.257 -18.508 2.541 1.00 62.21 C ATOM 151 NH1 ARG A 11 12.145 -17.740 3.157 1.00 52.32 N ATOM 152 NH2 ARG A 11 11.638 -19.669 2.022 1.00 13.32 N ATOM 0 H ARG A 11 7.499 -16.125 6.428 1.00 62.32 H new ATOM 0 HA ARG A 11 7.536 -18.972 6.636 1.00 64.41 H new ATOM 0 HB2 ARG A 11 8.506 -18.885 4.451 1.00 23.34 H new ATOM 0 HB3 ARG A 11 7.309 -17.607 4.524 1.00 23.34 H new ATOM 0 HG2 ARG A 11 9.057 -15.924 4.870 1.00 74.42 H new ATOM 0 HG3 ARG A 11 10.287 -17.170 4.955 1.00 74.42 H new ATOM 0 HD2 ARG A 11 8.527 -16.626 2.529 1.00 32.21 H new ATOM 0 HD3 ARG A 11 10.172 -16.052 2.719 1.00 32.21 H new ATOM 0 HE ARG A 11 9.333 -18.734 1.963 1.00 11.02 H new ATOM 0 HH11 ARG A 11 11.857 -16.847 3.557 1.00 52.32 H new ATOM 0 HH12 ARG A 11 13.117 -18.042 3.230 1.00 52.32 H new ATOM 0 HH21 ARG A 11 10.958 -20.263 1.547 1.00 13.32 H new ATOM 0 HH22 ARG A 11 12.611 -19.967 2.098 1.00 13.32 H new ATOM 166 N VAL A 12 10.183 -17.318 7.526 1.00 74.40 N ATOM 167 CA VAL A 12 11.509 -17.433 8.120 1.00 20.33 C ATOM 168 C VAL A 12 11.422 -17.881 9.575 1.00 25.10 C ATOM 169 O VAL A 12 12.289 -18.605 10.065 1.00 62.32 O ATOM 170 CB VAL A 12 12.273 -16.098 8.050 1.00 1.23 C ATOM 171 CG1 VAL A 12 13.636 -16.227 8.713 1.00 43.04 C ATOM 172 CG2 VAL A 12 12.414 -15.640 6.606 1.00 32.14 C ATOM 0 H VAL A 12 9.796 -16.374 7.538 1.00 74.40 H new ATOM 0 HA VAL A 12 12.050 -18.183 7.544 1.00 20.33 H new ATOM 0 HB VAL A 12 11.702 -15.344 8.592 1.00 1.23 H new ATOM 0 HG11 VAL A 12 14.161 -15.274 8.654 1.00 43.04 H new ATOM 0 HG12 VAL A 12 13.507 -16.506 9.759 1.00 43.04 H new ATOM 0 HG13 VAL A 12 14.218 -16.994 8.202 1.00 43.04 H new ATOM 0 HG21 VAL A 12 12.956 -14.695 6.575 1.00 32.14 H new ATOM 0 HG22 VAL A 12 12.962 -16.392 6.038 1.00 32.14 H new ATOM 0 HG23 VAL A 12 11.425 -15.505 6.169 1.00 32.14 H new ATOM 182 N ARG A 13 10.371 -17.446 10.261 1.00 53.42 N ATOM 183 CA ARG A 13 10.171 -17.801 11.661 1.00 71.14 C ATOM 184 C ARG A 13 9.492 -19.162 11.784 1.00 23.23 C ATOM 185 O ARG A 13 9.805 -19.944 12.683 1.00 71.45 O ATOM 186 CB ARG A 13 9.330 -16.734 12.365 1.00 64.32 C ATOM 187 CG ARG A 13 10.098 -15.458 12.671 1.00 74.43 C ATOM 188 CD ARG A 13 11.131 -15.679 13.764 1.00 3.41 C ATOM 189 NE ARG A 13 11.582 -14.420 14.353 1.00 72.32 N ATOM 190 CZ ARG A 13 12.712 -14.293 15.040 1.00 73.14 C ATOM 191 NH1 ARG A 13 13.502 -15.342 15.223 1.00 73.14 N ATOM 192 NH2 ARG A 13 13.054 -13.115 15.545 1.00 54.34 N ATOM 0 H ARG A 13 9.644 -16.847 9.870 1.00 53.42 H new ATOM 0 HA ARG A 13 11.149 -17.857 12.139 1.00 71.14 H new ATOM 0 HB2 ARG A 13 8.471 -16.490 11.740 1.00 64.32 H new ATOM 0 HB3 ARG A 13 8.941 -17.146 13.296 1.00 64.32 H new ATOM 0 HG2 ARG A 13 10.593 -15.104 11.767 1.00 74.43 H new ATOM 0 HG3 ARG A 13 9.402 -14.678 12.979 1.00 74.43 H new ATOM 0 HD2 ARG A 13 10.705 -16.312 14.543 1.00 3.41 H new ATOM 0 HD3 ARG A 13 11.987 -16.213 13.352 1.00 3.41 H new ATOM 0 HE ARG A 13 10.997 -13.593 14.230 1.00 72.32 H new ATOM 0 HH11 ARG A 13 13.243 -16.249 14.836 1.00 73.14 H new ATOM 0 HH12 ARG A 13 14.369 -15.242 15.751 1.00 73.14 H new ATOM 0 HH21 ARG A 13 12.449 -12.306 15.406 1.00 54.34 H new ATOM 0 HH22 ARG A 13 13.922 -13.019 16.072 1.00 54.34 H new ATOM 206 N CYS A 14 8.562 -19.438 10.877 1.00 74.21 N ATOM 207 CA CYS A 14 7.837 -20.703 10.884 1.00 65.51 C ATOM 208 C CYS A 14 8.754 -21.857 10.485 1.00 54.33 C ATOM 209 O CYS A 14 8.748 -22.913 11.116 1.00 22.11 O ATOM 210 CB CYS A 14 6.641 -20.636 9.933 1.00 51.50 C ATOM 211 SG CYS A 14 5.712 -22.196 9.794 1.00 33.35 S ATOM 0 H CYS A 14 8.292 -18.802 10.127 1.00 74.21 H new ATOM 0 HA CYS A 14 7.477 -20.881 11.897 1.00 65.51 H new ATOM 0 HB2 CYS A 14 5.964 -19.852 10.272 1.00 51.50 H new ATOM 0 HB3 CYS A 14 6.994 -20.346 8.943 1.00 51.50 H new ATOM 216 N GLN A 15 9.538 -21.645 9.433 1.00 4.02 N ATOM 217 CA GLN A 15 10.459 -22.667 8.950 1.00 44.21 C ATOM 218 C GLN A 15 11.445 -23.072 10.041 1.00 13.23 C ATOM 219 O GLN A 15 11.862 -24.228 10.118 1.00 52.42 O ATOM 220 CB GLN A 15 11.219 -22.159 7.723 1.00 22.51 C ATOM 221 CG GLN A 15 12.241 -21.081 8.044 1.00 42.24 C ATOM 222 CD GLN A 15 13.645 -21.633 8.196 1.00 34.43 C ATOM 223 OE1 GLN A 15 14.162 -21.746 9.308 1.00 44.31 O ATOM 224 NE2 GLN A 15 14.269 -21.982 7.077 1.00 32.34 N ATOM 0 H GLN A 15 9.554 -20.776 8.899 1.00 4.02 H new ATOM 0 HA GLN A 15 9.875 -23.544 8.671 1.00 44.21 H new ATOM 0 HB2 GLN A 15 11.726 -22.998 7.247 1.00 22.51 H new ATOM 0 HB3 GLN A 15 10.504 -21.766 7.000 1.00 22.51 H new ATOM 0 HG2 GLN A 15 12.233 -20.332 7.253 1.00 42.24 H new ATOM 0 HG3 GLN A 15 11.952 -20.575 8.965 1.00 42.24 H new ATOM 0 HE21 GLN A 15 13.802 -21.871 6.177 1.00 32.34 H new ATOM 0 HE22 GLN A 15 15.215 -22.361 7.118 1.00 32.34 H new ATOM 233 N VAL A 16 11.814 -22.113 10.884 1.00 15.44 N ATOM 234 CA VAL A 16 12.750 -22.369 11.972 1.00 35.44 C ATOM 235 C VAL A 16 12.018 -22.821 13.231 1.00 21.34 C ATOM 236 O VAL A 16 12.590 -23.500 14.084 1.00 72.11 O ATOM 237 CB VAL A 16 13.587 -21.119 12.299 1.00 12.35 C ATOM 238 CG1 VAL A 16 12.699 -20.007 12.838 1.00 72.15 C ATOM 239 CG2 VAL A 16 14.688 -21.460 13.292 1.00 42.13 C ATOM 0 H VAL A 16 11.479 -21.151 10.834 1.00 15.44 H new ATOM 0 HA VAL A 16 13.416 -23.164 11.636 1.00 35.44 H new ATOM 0 HB VAL A 16 14.054 -20.766 11.380 1.00 12.35 H new ATOM 0 HG11 VAL A 16 13.308 -19.132 13.063 1.00 72.15 H new ATOM 0 HG12 VAL A 16 11.950 -19.745 12.091 1.00 72.15 H new ATOM 0 HG13 VAL A 16 12.202 -20.347 13.747 1.00 72.15 H new ATOM 0 HG21 VAL A 16 15.270 -20.565 13.512 1.00 42.13 H new ATOM 0 HG22 VAL A 16 14.243 -21.839 14.212 1.00 42.13 H new ATOM 0 HG23 VAL A 16 15.341 -22.221 12.864 1.00 42.13 H new ATOM 249 N ALA A 17 10.750 -22.440 13.341 1.00 34.40 N ATOM 250 CA ALA A 17 9.938 -22.809 14.495 1.00 44.52 C ATOM 251 C ALA A 17 9.915 -24.321 14.690 1.00 43.25 C ATOM 252 O ALA A 17 9.800 -24.809 15.813 1.00 14.32 O ATOM 253 CB ALA A 17 8.523 -22.273 14.337 1.00 10.03 C ATOM 0 H ALA A 17 10.262 -21.876 12.645 1.00 34.40 H new ATOM 0 HA ALA A 17 10.387 -22.362 15.382 1.00 44.52 H new ATOM 0 HB1 ALA A 17 7.928 -22.556 15.205 1.00 10.03 H new ATOM 0 HB2 ALA A 17 8.553 -21.186 14.255 1.00 10.03 H new ATOM 0 HB3 ALA A 17 8.073 -22.692 13.437 1.00 10.03 H new ATOM 259 N GLU A 18 10.025 -25.057 13.588 1.00 44.52 N ATOM 260 CA GLU A 18 10.015 -26.514 13.639 1.00 3.21 C ATOM 261 C GLU A 18 10.605 -27.107 12.363 1.00 25.21 C ATOM 262 O GLU A 18 10.220 -26.733 11.255 1.00 74.51 O ATOM 263 CB GLU A 18 8.589 -27.029 13.842 1.00 30.21 C ATOM 264 CG GLU A 18 8.520 -28.352 14.587 1.00 60.05 C ATOM 265 CD GLU A 18 9.000 -29.520 13.747 1.00 44.31 C ATOM 266 OE1 GLU A 18 8.241 -29.964 12.860 1.00 21.24 O ATOM 267 OE2 GLU A 18 10.135 -29.989 13.976 1.00 74.10 O ATOM 0 H GLU A 18 10.122 -24.668 12.650 1.00 44.52 H new ATOM 0 HA GLU A 18 10.630 -26.827 14.483 1.00 3.21 H new ATOM 0 HB2 GLU A 18 8.017 -26.282 14.392 1.00 30.21 H new ATOM 0 HB3 GLU A 18 8.111 -27.144 12.869 1.00 30.21 H new ATOM 0 HG2 GLU A 18 9.124 -28.287 15.492 1.00 60.05 H new ATOM 0 HG3 GLU A 18 7.493 -28.534 14.902 1.00 60.05 H new ATOM 274 N HIS A 19 11.544 -28.034 12.528 1.00 41.05 N ATOM 275 CA HIS A 19 12.188 -28.680 11.389 1.00 5.24 C ATOM 276 C HIS A 19 11.303 -29.782 10.817 1.00 34.53 C ATOM 277 O HIS A 19 11.202 -30.869 11.386 1.00 52.14 O ATOM 278 CB HIS A 19 13.541 -29.260 11.804 1.00 41.22 C ATOM 279 CG HIS A 19 14.677 -28.295 11.655 1.00 22.32 C ATOM 280 ND1 HIS A 19 15.595 -28.053 12.656 1.00 55.02 N ATOM 281 CD2 HIS A 19 15.043 -27.512 10.614 1.00 52.42 C ATOM 282 CE1 HIS A 19 16.474 -27.161 12.237 1.00 2.31 C ATOM 283 NE2 HIS A 19 16.162 -26.816 11.001 1.00 61.43 N ATOM 0 H HIS A 19 11.875 -28.354 13.438 1.00 41.05 H new ATOM 0 HA HIS A 19 12.345 -27.927 10.616 1.00 5.24 H new ATOM 0 HB2 HIS A 19 13.485 -29.585 12.843 1.00 41.22 H new ATOM 0 HB3 HIS A 19 13.747 -30.146 11.204 1.00 41.22 H new ATOM 0 HD2 HIS A 19 14.547 -27.446 9.657 1.00 52.42 H new ATOM 0 HE1 HIS A 19 17.307 -26.778 12.808 1.00 2.31 H new ATOM 0 HE2 HIS A 19 16.669 -26.142 10.427 1.00 61.43 H new ATOM 291 N GLY A 20 10.661 -29.494 9.689 1.00 62.22 N ATOM 292 CA GLY A 20 9.792 -30.471 9.060 1.00 54.25 C ATOM 293 C GLY A 20 9.708 -30.289 7.557 1.00 74.41 C ATOM 294 O GLY A 20 10.350 -29.403 6.994 1.00 2.24 O ATOM 0 H GLY A 20 10.727 -28.601 9.200 1.00 62.22 H new ATOM 0 HA2 GLY A 20 10.157 -31.474 9.282 1.00 54.25 H new ATOM 0 HA3 GLY A 20 8.793 -30.394 9.489 1.00 54.25 H new ATOM 298 N VAL A 21 8.914 -31.133 6.904 1.00 42.30 N ATOM 299 CA VAL A 21 8.749 -31.062 5.457 1.00 12.11 C ATOM 300 C VAL A 21 7.287 -30.848 5.081 1.00 41.31 C ATOM 301 O VAL A 21 6.938 -29.849 4.452 1.00 63.31 O ATOM 302 CB VAL A 21 9.262 -32.341 4.770 1.00 20.53 C ATOM 303 CG1 VAL A 21 9.181 -32.205 3.258 1.00 50.15 C ATOM 304 CG2 VAL A 21 10.686 -32.648 5.211 1.00 55.33 C ATOM 0 H VAL A 21 8.376 -31.873 7.354 1.00 42.30 H new ATOM 0 HA VAL A 21 9.338 -30.212 5.112 1.00 12.11 H new ATOM 0 HB VAL A 21 8.626 -33.174 5.070 1.00 20.53 H new ATOM 0 HG11 VAL A 21 9.548 -33.119 2.790 1.00 50.15 H new ATOM 0 HG12 VAL A 21 8.145 -32.037 2.963 1.00 50.15 H new ATOM 0 HG13 VAL A 21 9.792 -31.362 2.935 1.00 50.15 H new ATOM 0 HG21 VAL A 21 11.033 -33.555 4.716 1.00 55.33 H new ATOM 0 HG22 VAL A 21 11.337 -31.816 4.942 1.00 55.33 H new ATOM 0 HG23 VAL A 21 10.709 -32.793 6.291 1.00 55.33 H new ATOM 314 N GLU A 22 6.437 -31.792 5.471 1.00 34.01 N ATOM 315 CA GLU A 22 5.012 -31.706 5.174 1.00 54.11 C ATOM 316 C GLU A 22 4.408 -30.437 5.768 1.00 53.42 C ATOM 317 O GLU A 22 3.840 -29.612 5.051 1.00 70.41 O ATOM 318 CB GLU A 22 4.280 -32.935 5.717 1.00 15.23 C ATOM 319 CG GLU A 22 4.562 -34.207 4.936 1.00 43.33 C ATOM 320 CD GLU A 22 3.995 -35.442 5.607 1.00 75.22 C ATOM 321 OE1 GLU A 22 2.871 -35.362 6.146 1.00 71.25 O ATOM 322 OE2 GLU A 22 4.675 -36.490 5.593 1.00 54.32 O ATOM 0 H GLU A 22 6.710 -32.625 5.993 1.00 34.01 H new ATOM 0 HA GLU A 22 4.894 -31.671 4.091 1.00 54.11 H new ATOM 0 HB2 GLU A 22 4.566 -33.087 6.758 1.00 15.23 H new ATOM 0 HB3 GLU A 22 3.207 -32.742 5.706 1.00 15.23 H new ATOM 0 HG2 GLU A 22 4.139 -34.116 3.935 1.00 43.33 H new ATOM 0 HG3 GLU A 22 5.639 -34.325 4.818 1.00 43.33 H new ATOM 329 N ARG A 23 4.534 -30.287 7.082 1.00 21.34 N ATOM 330 CA ARG A 23 4.000 -29.120 7.774 1.00 73.24 C ATOM 331 C ARG A 23 4.677 -27.842 7.287 1.00 71.55 C ATOM 332 O ARG A 23 4.068 -26.773 7.272 1.00 32.31 O ATOM 333 CB ARG A 23 4.188 -29.266 9.285 1.00 52.52 C ATOM 334 CG ARG A 23 3.039 -29.982 9.975 1.00 13.35 C ATOM 335 CD ARG A 23 3.332 -30.212 11.450 1.00 72.43 C ATOM 336 NE ARG A 23 2.162 -30.709 12.169 1.00 13.42 N ATOM 337 CZ ARG A 23 1.164 -29.931 12.574 1.00 11.14 C ATOM 338 NH1 ARG A 23 1.194 -28.628 12.332 1.00 52.15 N ATOM 339 NH2 ARG A 23 0.133 -30.457 13.224 1.00 50.34 N ATOM 0 H ARG A 23 5.002 -30.960 7.690 1.00 21.34 H new ATOM 0 HA ARG A 23 2.935 -29.053 7.552 1.00 73.24 H new ATOM 0 HB2 ARG A 23 5.112 -29.811 9.477 1.00 52.52 H new ATOM 0 HB3 ARG A 23 4.305 -28.276 9.725 1.00 52.52 H new ATOM 0 HG2 ARG A 23 2.127 -29.394 9.871 1.00 13.35 H new ATOM 0 HG3 ARG A 23 2.858 -30.939 9.485 1.00 13.35 H new ATOM 0 HD2 ARG A 23 4.149 -30.926 11.550 1.00 72.43 H new ATOM 0 HD3 ARG A 23 3.667 -29.279 11.903 1.00 72.43 H new ATOM 0 HE ARG A 23 2.108 -31.707 12.371 1.00 13.42 H new ATOM 0 HH11 ARG A 23 1.985 -28.220 11.834 1.00 52.15 H new ATOM 0 HH12 ARG A 23 0.426 -28.033 12.644 1.00 52.15 H new ATOM 0 HH21 ARG A 23 0.107 -31.459 13.413 1.00 50.34 H new ATOM 0 HH22 ARG A 23 -0.633 -29.859 13.535 1.00 50.34 H new ATOM 353 N GLN A 24 5.940 -27.963 6.889 1.00 14.54 N ATOM 354 CA GLN A 24 6.699 -26.817 6.403 1.00 2.21 C ATOM 355 C GLN A 24 5.974 -26.133 5.249 1.00 60.34 C ATOM 356 O GLN A 24 5.562 -24.978 5.358 1.00 31.45 O ATOM 357 CB GLN A 24 8.095 -27.256 5.956 1.00 14.21 C ATOM 358 CG GLN A 24 9.129 -26.143 6.011 1.00 21.30 C ATOM 359 CD GLN A 24 9.818 -26.053 7.358 1.00 22.23 C ATOM 360 OE1 GLN A 24 9.173 -25.842 8.386 1.00 40.44 O ATOM 361 NE2 GLN A 24 11.136 -26.214 7.361 1.00 3.14 N ATOM 0 H GLN A 24 6.458 -28.842 6.894 1.00 14.54 H new ATOM 0 HA GLN A 24 6.795 -26.103 7.221 1.00 2.21 H new ATOM 0 HB2 GLN A 24 8.427 -28.081 6.587 1.00 14.21 H new ATOM 0 HB3 GLN A 24 8.038 -27.638 4.937 1.00 14.21 H new ATOM 0 HG2 GLN A 24 9.877 -26.308 5.235 1.00 21.30 H new ATOM 0 HG3 GLN A 24 8.645 -25.192 5.790 1.00 21.30 H new ATOM 0 HE21 GLN A 24 11.631 -26.387 6.486 1.00 3.14 H new ATOM 0 HE22 GLN A 24 11.654 -26.165 8.238 1.00 3.14 H new ATOM 370 N ARG A 25 5.822 -26.854 4.142 1.00 1.23 N ATOM 371 CA ARG A 25 5.148 -26.316 2.967 1.00 40.12 C ATOM 372 C ARG A 25 3.743 -25.835 3.318 1.00 2.11 C ATOM 373 O ARG A 25 3.327 -24.752 2.908 1.00 55.43 O ATOM 374 CB ARG A 25 5.075 -27.375 1.865 1.00 5.20 C ATOM 375 CG ARG A 25 6.339 -27.467 1.025 1.00 55.24 C ATOM 376 CD ARG A 25 6.467 -28.828 0.360 1.00 63.43 C ATOM 377 NE ARG A 25 5.443 -29.038 -0.660 1.00 64.52 N ATOM 378 CZ ARG A 25 5.202 -30.215 -1.228 1.00 32.04 C ATOM 379 NH1 ARG A 25 5.907 -31.282 -0.876 1.00 53.50 N ATOM 380 NH2 ARG A 25 4.253 -30.327 -2.149 1.00 10.55 N ATOM 0 H ARG A 25 6.157 -27.812 4.035 1.00 1.23 H new ATOM 0 HA ARG A 25 5.725 -25.465 2.606 1.00 40.12 H new ATOM 0 HB2 ARG A 25 4.879 -28.346 2.319 1.00 5.20 H new ATOM 0 HB3 ARG A 25 4.231 -27.151 1.213 1.00 5.20 H new ATOM 0 HG2 ARG A 25 6.328 -26.688 0.263 1.00 55.24 H new ATOM 0 HG3 ARG A 25 7.210 -27.285 1.655 1.00 55.24 H new ATOM 0 HD2 ARG A 25 7.454 -28.918 -0.093 1.00 63.43 H new ATOM 0 HD3 ARG A 25 6.391 -29.609 1.116 1.00 63.43 H new ATOM 0 HE ARG A 25 4.882 -28.238 -0.952 1.00 64.52 H new ATOM 0 HH11 ARG A 25 6.636 -31.200 -0.168 1.00 53.50 H new ATOM 0 HH12 ARG A 25 5.720 -32.184 -1.314 1.00 53.50 H new ATOM 0 HH21 ARG A 25 3.708 -29.509 -2.422 1.00 10.55 H new ATOM 0 HH22 ARG A 25 4.069 -31.231 -2.584 1.00 10.55 H new ATOM 394 N ARG A 26 3.018 -26.648 4.079 1.00 1.14 N ATOM 395 CA ARG A 26 1.660 -26.306 4.484 1.00 31.33 C ATOM 396 C ARG A 26 1.620 -24.933 5.148 1.00 55.34 C ATOM 397 O ARG A 26 0.707 -24.141 4.906 1.00 23.55 O ATOM 398 CB ARG A 26 1.110 -27.364 5.443 1.00 15.21 C ATOM 399 CG ARG A 26 -0.402 -27.322 5.594 1.00 54.45 C ATOM 400 CD ARG A 26 -0.890 -28.342 6.610 1.00 3.03 C ATOM 401 NE ARG A 26 -0.922 -29.693 6.057 1.00 23.34 N ATOM 402 CZ ARG A 26 -1.266 -30.767 6.760 1.00 55.22 C ATOM 403 NH1 ARG A 26 -1.607 -30.647 8.035 1.00 13.05 N ATOM 404 NH2 ARG A 26 -1.271 -31.963 6.186 1.00 73.20 N ATOM 0 H ARG A 26 3.348 -27.548 4.427 1.00 1.14 H new ATOM 0 HA ARG A 26 1.037 -26.276 3.590 1.00 31.33 H new ATOM 0 HB2 ARG A 26 1.404 -28.352 5.088 1.00 15.21 H new ATOM 0 HB3 ARG A 26 1.568 -27.228 6.422 1.00 15.21 H new ATOM 0 HG2 ARG A 26 -0.710 -26.323 5.903 1.00 54.45 H new ATOM 0 HG3 ARG A 26 -0.870 -27.516 4.629 1.00 54.45 H new ATOM 0 HD2 ARG A 26 -0.239 -28.323 7.484 1.00 3.03 H new ATOM 0 HD3 ARG A 26 -1.888 -28.066 6.950 1.00 3.03 H new ATOM 0 HE ARG A 26 -0.666 -29.819 5.078 1.00 23.34 H new ATOM 0 HH11 ARG A 26 -1.606 -29.729 8.479 1.00 13.05 H new ATOM 0 HH12 ARG A 26 -1.871 -31.473 8.572 1.00 13.05 H new ATOM 0 HH21 ARG A 26 -1.011 -32.059 5.204 1.00 73.20 H new ATOM 0 HH22 ARG A 26 -1.535 -32.787 6.726 1.00 73.20 H new ATOM 418 N CYS A 27 2.614 -24.656 5.985 1.00 71.24 N ATOM 419 CA CYS A 27 2.693 -23.379 6.684 1.00 34.50 C ATOM 420 C CYS A 27 2.814 -22.224 5.695 1.00 52.12 C ATOM 421 O CYS A 27 2.082 -21.239 5.784 1.00 11.44 O ATOM 422 CB CYS A 27 3.885 -23.372 7.642 1.00 2.15 C ATOM 423 SG CYS A 27 4.191 -21.761 8.437 1.00 73.24 S ATOM 0 H CYS A 27 3.377 -25.300 6.196 1.00 71.24 H new ATOM 0 HA CYS A 27 1.775 -23.249 7.256 1.00 34.50 H new ATOM 0 HB2 CYS A 27 3.720 -24.121 8.416 1.00 2.15 H new ATOM 0 HB3 CYS A 27 4.779 -23.671 7.095 1.00 2.15 H new ATOM 428 N GLN A 28 3.742 -22.354 4.753 1.00 44.42 N ATOM 429 CA GLN A 28 3.959 -21.320 3.747 1.00 24.13 C ATOM 430 C GLN A 28 2.688 -21.066 2.945 1.00 53.50 C ATOM 431 O GLN A 28 2.441 -19.947 2.494 1.00 63.41 O ATOM 432 CB GLN A 28 5.097 -21.724 2.808 1.00 41.21 C ATOM 433 CG GLN A 28 6.481 -21.501 3.397 1.00 53.42 C ATOM 434 CD GLN A 28 6.962 -22.680 4.218 1.00 25.13 C ATOM 435 OE1 GLN A 28 6.930 -22.649 5.449 1.00 40.02 O ATOM 436 NE2 GLN A 28 7.413 -23.729 3.540 1.00 21.35 N ATOM 0 H GLN A 28 4.355 -23.164 4.665 1.00 44.42 H new ATOM 0 HA GLN A 28 4.232 -20.399 4.262 1.00 24.13 H new ATOM 0 HB2 GLN A 28 4.987 -22.777 2.549 1.00 41.21 H new ATOM 0 HB3 GLN A 28 5.010 -21.157 1.881 1.00 41.21 H new ATOM 0 HG2 GLN A 28 7.189 -21.312 2.590 1.00 53.42 H new ATOM 0 HG3 GLN A 28 6.466 -20.609 4.023 1.00 53.42 H new ATOM 0 HE21 GLN A 28 7.421 -23.712 2.520 1.00 21.35 H new ATOM 0 HE22 GLN A 28 7.751 -24.552 4.039 1.00 21.35 H new ATOM 445 N GLN A 29 1.884 -22.110 2.771 1.00 25.22 N ATOM 446 CA GLN A 29 0.639 -21.999 2.022 1.00 54.10 C ATOM 447 C GLN A 29 -0.434 -21.298 2.850 1.00 63.22 C ATOM 448 O GLN A 29 -1.187 -20.470 2.337 1.00 62.54 O ATOM 449 CB GLN A 29 0.148 -23.384 1.598 1.00 22.41 C ATOM 450 CG GLN A 29 0.697 -23.840 0.256 1.00 41.34 C ATOM 451 CD GLN A 29 -0.169 -23.401 -0.908 1.00 53.43 C ATOM 452 OE1 GLN A 29 -1.310 -22.976 -0.723 1.00 31.15 O ATOM 453 NE2 GLN A 29 0.369 -23.500 -2.118 1.00 60.41 N ATOM 0 H GLN A 29 2.073 -23.042 3.139 1.00 25.22 H new ATOM 0 HA GLN A 29 0.833 -21.402 1.131 1.00 54.10 H new ATOM 0 HB2 GLN A 29 0.429 -24.109 2.361 1.00 22.41 H new ATOM 0 HB3 GLN A 29 -0.941 -23.376 1.552 1.00 22.41 H new ATOM 0 HG2 GLN A 29 1.703 -23.442 0.125 1.00 41.34 H new ATOM 0 HG3 GLN A 29 0.781 -24.927 0.252 1.00 41.34 H new ATOM 0 HE21 GLN A 29 1.318 -23.858 -2.226 1.00 60.41 H new ATOM 0 HE22 GLN A 29 -0.167 -23.218 -2.939 1.00 60.41 H new ATOM 462 N VAL A 30 -0.498 -21.636 4.134 1.00 43.21 N ATOM 463 CA VAL A 30 -1.477 -21.039 5.033 1.00 15.45 C ATOM 464 C VAL A 30 -1.187 -19.559 5.258 1.00 21.04 C ATOM 465 O VAL A 30 -2.064 -18.711 5.094 1.00 51.33 O ATOM 466 CB VAL A 30 -1.502 -21.759 6.395 1.00 44.41 C ATOM 467 CG1 VAL A 30 -2.515 -21.109 7.325 1.00 73.34 C ATOM 468 CG2 VAL A 30 -1.806 -23.237 6.210 1.00 72.43 C ATOM 0 H VAL A 30 0.117 -22.320 4.574 1.00 43.21 H new ATOM 0 HA VAL A 30 -2.451 -21.147 4.556 1.00 15.45 H new ATOM 0 HB VAL A 30 -0.517 -21.669 6.852 1.00 44.41 H new ATOM 0 HG11 VAL A 30 -2.518 -21.631 8.282 1.00 73.34 H new ATOM 0 HG12 VAL A 30 -2.246 -20.064 7.483 1.00 73.34 H new ATOM 0 HG13 VAL A 30 -3.508 -21.165 6.878 1.00 73.34 H new ATOM 0 HG21 VAL A 30 -1.820 -23.730 7.182 1.00 72.43 H new ATOM 0 HG22 VAL A 30 -2.779 -23.351 5.731 1.00 72.43 H new ATOM 0 HG23 VAL A 30 -1.038 -23.691 5.584 1.00 72.43 H new ATOM 478 N CYS A 31 0.051 -19.255 5.636 1.00 75.55 N ATOM 479 CA CYS A 31 0.459 -17.878 5.884 1.00 73.05 C ATOM 480 C CYS A 31 0.319 -17.033 4.620 1.00 31.43 C ATOM 481 O CYS A 31 -0.002 -15.847 4.688 1.00 70.53 O ATOM 482 CB CYS A 31 1.905 -17.834 6.382 1.00 74.41 C ATOM 483 SG CYS A 31 2.251 -16.472 7.541 1.00 73.21 S ATOM 0 H CYS A 31 0.789 -19.945 5.777 1.00 75.55 H new ATOM 0 HA CYS A 31 -0.195 -17.464 6.651 1.00 73.05 H new ATOM 0 HB2 CYS A 31 2.139 -18.780 6.870 1.00 74.41 H new ATOM 0 HB3 CYS A 31 2.571 -17.745 5.524 1.00 74.41 H new ATOM 488 N GLU A 32 0.562 -17.654 3.470 1.00 31.11 N ATOM 489 CA GLU A 32 0.463 -16.959 2.192 1.00 5.01 C ATOM 490 C GLU A 32 -0.978 -16.546 1.907 1.00 63.43 C ATOM 491 O GLU A 32 -1.243 -15.417 1.494 1.00 5.03 O ATOM 492 CB GLU A 32 0.984 -17.848 1.061 1.00 24.31 C ATOM 493 CG GLU A 32 0.762 -17.265 -0.324 1.00 13.50 C ATOM 494 CD GLU A 32 1.376 -18.113 -1.420 1.00 43.13 C ATOM 495 OE1 GLU A 32 2.618 -18.101 -1.555 1.00 34.21 O ATOM 496 OE2 GLU A 32 0.615 -18.789 -2.144 1.00 11.14 O ATOM 0 H GLU A 32 0.829 -18.636 3.397 1.00 31.11 H new ATOM 0 HA GLU A 32 1.076 -16.059 2.249 1.00 5.01 H new ATOM 0 HB2 GLU A 32 2.051 -18.019 1.207 1.00 24.31 H new ATOM 0 HB3 GLU A 32 0.494 -18.820 1.119 1.00 24.31 H new ATOM 0 HG2 GLU A 32 -0.308 -17.165 -0.504 1.00 13.50 H new ATOM 0 HG3 GLU A 32 1.188 -16.262 -0.364 1.00 13.50 H new ATOM 503 N LYS A 33 -1.906 -17.470 2.129 1.00 73.43 N ATOM 504 CA LYS A 33 -3.321 -17.205 1.897 1.00 72.10 C ATOM 505 C LYS A 33 -3.810 -16.057 2.774 1.00 52.21 C ATOM 506 O LYS A 33 -4.648 -15.257 2.356 1.00 63.24 O ATOM 507 CB LYS A 33 -4.149 -18.462 2.175 1.00 12.34 C ATOM 508 CG LYS A 33 -5.632 -18.287 1.898 1.00 52.21 C ATOM 509 CD LYS A 33 -6.295 -19.610 1.554 1.00 60.13 C ATOM 510 CE LYS A 33 -6.736 -20.354 2.805 1.00 71.55 C ATOM 511 NZ LYS A 33 -7.957 -19.751 3.407 1.00 30.53 N ATOM 0 H LYS A 33 -1.704 -18.410 2.470 1.00 73.43 H new ATOM 0 HA LYS A 33 -3.445 -16.920 0.852 1.00 72.10 H new ATOM 0 HB2 LYS A 33 -3.768 -19.280 1.564 1.00 12.34 H new ATOM 0 HB3 LYS A 33 -4.014 -18.753 3.217 1.00 12.34 H new ATOM 0 HG2 LYS A 33 -6.117 -17.852 2.772 1.00 52.21 H new ATOM 0 HG3 LYS A 33 -5.769 -17.586 1.075 1.00 52.21 H new ATOM 0 HD2 LYS A 33 -7.158 -19.430 0.913 1.00 60.13 H new ATOM 0 HD3 LYS A 33 -5.601 -20.230 0.987 1.00 60.13 H new ATOM 0 HE2 LYS A 33 -6.931 -21.398 2.557 1.00 71.55 H new ATOM 0 HE3 LYS A 33 -5.928 -20.345 3.537 1.00 71.55 H new ATOM 0 HZ1 LYS A 33 -8.352 -20.401 4.116 1.00 30.53 H new ATOM 0 HZ2 LYS A 33 -7.710 -18.850 3.864 1.00 30.53 H new ATOM 0 HZ3 LYS A 33 -8.663 -19.580 2.663 1.00 30.53 H new ATOM 525 N ARG A 34 -3.281 -15.981 3.991 1.00 40.54 N ATOM 526 CA ARG A 34 -3.664 -14.930 4.926 1.00 42.43 C ATOM 527 C ARG A 34 -3.253 -13.558 4.400 1.00 43.54 C ATOM 528 O ARG A 34 -4.006 -12.589 4.505 1.00 53.10 O ATOM 529 CB ARG A 34 -3.024 -15.176 6.293 1.00 25.10 C ATOM 530 CG ARG A 34 -3.740 -16.232 7.119 1.00 4.14 C ATOM 531 CD ARG A 34 -3.174 -16.314 8.529 1.00 73.13 C ATOM 532 NE ARG A 34 -3.592 -17.533 9.216 1.00 73.22 N ATOM 533 CZ ARG A 34 -3.118 -17.910 10.398 1.00 61.01 C ATOM 534 NH1 ARG A 34 -2.214 -17.166 11.021 1.00 35.11 N ATOM 535 NH2 ARG A 34 -3.547 -19.033 10.959 1.00 15.02 N ATOM 0 H ARG A 34 -2.586 -16.635 4.352 1.00 40.54 H new ATOM 0 HA ARG A 34 -4.749 -14.950 5.031 1.00 42.43 H new ATOM 0 HB2 ARG A 34 -1.987 -15.480 6.150 1.00 25.10 H new ATOM 0 HB3 ARG A 34 -3.008 -14.240 6.851 1.00 25.10 H new ATOM 0 HG2 ARG A 34 -4.804 -16.000 7.166 1.00 4.14 H new ATOM 0 HG3 ARG A 34 -3.647 -17.202 6.631 1.00 4.14 H new ATOM 0 HD2 ARG A 34 -2.085 -16.277 8.485 1.00 73.13 H new ATOM 0 HD3 ARG A 34 -3.499 -15.445 9.101 1.00 73.13 H new ATOM 0 HE ARG A 34 -4.286 -18.128 8.763 1.00 73.22 H new ATOM 0 HH11 ARG A 34 -1.881 -16.302 10.592 1.00 35.11 H new ATOM 0 HH12 ARG A 34 -1.851 -17.458 11.929 1.00 35.11 H new ATOM 0 HH21 ARG A 34 -4.242 -19.608 10.483 1.00 15.02 H new ATOM 0 HH22 ARG A 34 -3.182 -19.321 11.867 1.00 15.02 H new ATOM 549 N LEU A 35 -2.053 -13.482 3.834 1.00 53.23 N ATOM 550 CA LEU A 35 -1.541 -12.228 3.291 1.00 20.31 C ATOM 551 C LEU A 35 -2.438 -11.713 2.170 1.00 62.31 C ATOM 552 O LEU A 35 -2.985 -10.614 2.255 1.00 75.10 O ATOM 553 CB LEU A 35 -0.115 -12.419 2.772 1.00 61.51 C ATOM 554 CG LEU A 35 0.476 -11.248 1.986 1.00 21.23 C ATOM 555 CD1 LEU A 35 0.764 -10.076 2.912 1.00 62.25 C ATOM 556 CD2 LEU A 35 1.741 -11.679 1.258 1.00 50.30 C ATOM 0 H LEU A 35 -1.417 -14.274 3.739 1.00 53.23 H new ATOM 0 HA LEU A 35 -1.533 -11.490 4.093 1.00 20.31 H new ATOM 0 HB2 LEU A 35 0.535 -12.625 3.622 1.00 61.51 H new ATOM 0 HB3 LEU A 35 -0.097 -13.304 2.136 1.00 61.51 H new ATOM 0 HG LEU A 35 -0.255 -10.927 1.244 1.00 21.23 H new ATOM 0 HD11 LEU A 35 1.184 -9.252 2.336 1.00 62.25 H new ATOM 0 HD12 LEU A 35 -0.162 -9.752 3.387 1.00 62.25 H new ATOM 0 HD13 LEU A 35 1.476 -10.384 3.678 1.00 62.25 H new ATOM 0 HD21 LEU A 35 2.148 -10.833 0.704 1.00 50.30 H new ATOM 0 HD22 LEU A 35 2.477 -12.026 1.983 1.00 50.30 H new ATOM 0 HD23 LEU A 35 1.505 -12.487 0.565 1.00 50.30 H new ATOM 568 N ARG A 36 -2.585 -12.516 1.121 1.00 42.01 N ATOM 569 CA ARG A 36 -3.416 -12.142 -0.017 1.00 12.22 C ATOM 570 C ARG A 36 -4.839 -11.821 0.432 1.00 71.44 C ATOM 571 O ARG A 36 -5.482 -10.921 -0.108 1.00 25.14 O ATOM 572 CB ARG A 36 -3.438 -13.268 -1.052 1.00 43.21 C ATOM 573 CG ARG A 36 -3.859 -14.612 -0.481 1.00 63.13 C ATOM 574 CD ARG A 36 -3.741 -15.719 -1.517 1.00 50.15 C ATOM 575 NE ARG A 36 -4.565 -15.457 -2.694 1.00 55.11 N ATOM 576 CZ ARG A 36 -4.384 -16.054 -3.867 1.00 23.24 C ATOM 577 NH1 ARG A 36 -3.412 -16.943 -4.018 1.00 22.22 N ATOM 578 NH2 ARG A 36 -5.175 -15.763 -4.891 1.00 15.22 N ATOM 0 H ARG A 36 -2.139 -13.430 1.036 1.00 42.01 H new ATOM 0 HA ARG A 36 -2.986 -11.249 -0.471 1.00 12.22 H new ATOM 0 HB2 ARG A 36 -4.119 -12.996 -1.858 1.00 43.21 H new ATOM 0 HB3 ARG A 36 -2.446 -13.365 -1.492 1.00 43.21 H new ATOM 0 HG2 ARG A 36 -3.238 -14.852 0.382 1.00 63.13 H new ATOM 0 HG3 ARG A 36 -4.888 -14.552 -0.127 1.00 63.13 H new ATOM 0 HD2 ARG A 36 -2.699 -15.823 -1.820 1.00 50.15 H new ATOM 0 HD3 ARG A 36 -4.039 -16.667 -1.070 1.00 50.15 H new ATOM 0 HE ARG A 36 -5.322 -14.778 -2.611 1.00 55.11 H new ATOM 0 HH11 ARG A 36 -2.802 -17.170 -3.233 1.00 22.22 H new ATOM 0 HH12 ARG A 36 -3.275 -17.400 -4.919 1.00 22.22 H new ATOM 0 HH21 ARG A 36 -5.924 -15.080 -4.779 1.00 15.22 H new ATOM 0 HH22 ARG A 36 -5.034 -16.222 -5.791 1.00 15.22 H new ATOM 592 N GLU A 37 -5.324 -12.565 1.421 1.00 20.20 N ATOM 593 CA GLU A 37 -6.671 -12.360 1.940 1.00 31.52 C ATOM 594 C GLU A 37 -6.798 -10.989 2.598 1.00 72.40 C ATOM 595 O GLU A 37 -7.877 -10.397 2.619 1.00 11.10 O ATOM 596 CB GLU A 37 -7.025 -13.456 2.948 1.00 75.45 C ATOM 597 CG GLU A 37 -7.536 -14.734 2.303 1.00 53.24 C ATOM 598 CD GLU A 37 -9.007 -14.657 1.940 1.00 2.33 C ATOM 599 OE1 GLU A 37 -9.745 -13.906 2.611 1.00 32.02 O ATOM 600 OE2 GLU A 37 -9.419 -15.348 0.985 1.00 44.42 O ATOM 0 H GLU A 37 -4.805 -13.314 1.878 1.00 20.20 H new ATOM 0 HA GLU A 37 -7.367 -12.408 1.102 1.00 31.52 H new ATOM 0 HB2 GLU A 37 -6.143 -13.688 3.545 1.00 75.45 H new ATOM 0 HB3 GLU A 37 -7.783 -13.077 3.633 1.00 75.45 H new ATOM 0 HG2 GLU A 37 -6.954 -14.941 1.405 1.00 53.24 H new ATOM 0 HG3 GLU A 37 -7.377 -15.569 2.985 1.00 53.24 H new ATOM 607 N ARG A 38 -5.689 -10.492 3.134 1.00 4.04 N ATOM 608 CA ARG A 38 -5.675 -9.192 3.795 1.00 74.24 C ATOM 609 C ARG A 38 -5.991 -8.076 2.803 1.00 10.24 C ATOM 610 O ARG A 38 -6.933 -7.308 2.998 1.00 20.43 O ATOM 611 CB ARG A 38 -4.314 -8.941 4.446 1.00 52.13 C ATOM 612 CG ARG A 38 -4.384 -8.061 5.683 1.00 50.20 C ATOM 613 CD ARG A 38 -4.699 -6.617 5.323 1.00 73.42 C ATOM 614 NE ARG A 38 -4.463 -5.710 6.442 1.00 13.24 N ATOM 615 CZ ARG A 38 -3.255 -5.303 6.817 1.00 54.15 C ATOM 616 NH1 ARG A 38 -2.180 -5.720 6.163 1.00 22.54 N ATOM 617 NH2 ARG A 38 -3.122 -4.476 7.846 1.00 62.23 N ATOM 0 H ARG A 38 -4.788 -10.970 3.124 1.00 4.04 H new ATOM 0 HA ARG A 38 -6.443 -9.197 4.568 1.00 74.24 H new ATOM 0 HB2 ARG A 38 -3.868 -9.898 4.716 1.00 52.13 H new ATOM 0 HB3 ARG A 38 -3.652 -8.475 3.716 1.00 52.13 H new ATOM 0 HG2 ARG A 38 -5.148 -8.443 6.360 1.00 50.20 H new ATOM 0 HG3 ARG A 38 -3.434 -8.105 6.216 1.00 50.20 H new ATOM 0 HD2 ARG A 38 -4.086 -6.313 4.475 1.00 73.42 H new ATOM 0 HD3 ARG A 38 -5.740 -6.541 5.008 1.00 73.42 H new ATOM 0 HE ARG A 38 -5.270 -5.370 6.965 1.00 13.24 H new ATOM 0 HH11 ARG A 38 -2.279 -6.354 5.370 1.00 22.54 H new ATOM 0 HH12 ARG A 38 -1.253 -5.406 6.452 1.00 22.54 H new ATOM 0 HH21 ARG A 38 -3.948 -4.152 8.350 1.00 62.23 H new ATOM 0 HH22 ARG A 38 -2.194 -4.164 8.133 1.00 62.23 H new ATOM 631 N GLU A 39 -5.196 -7.992 1.741 1.00 31.22 N ATOM 632 CA GLU A 39 -5.391 -6.969 0.721 1.00 43.40 C ATOM 633 C GLU A 39 -6.742 -7.137 0.032 1.00 63.21 C ATOM 634 O GLU A 39 -7.417 -6.158 -0.282 1.00 34.13 O ATOM 635 CB GLU A 39 -4.266 -7.029 -0.315 1.00 73.41 C ATOM 636 CG GLU A 39 -4.104 -8.397 -0.957 1.00 43.13 C ATOM 637 CD GLU A 39 -2.955 -8.444 -1.946 1.00 72.12 C ATOM 638 OE1 GLU A 39 -3.100 -7.877 -3.050 1.00 24.04 O ATOM 639 OE2 GLU A 39 -1.913 -9.048 -1.617 1.00 42.34 O ATOM 0 H GLU A 39 -4.412 -8.620 1.565 1.00 31.22 H new ATOM 0 HA GLU A 39 -5.372 -5.996 1.211 1.00 43.40 H new ATOM 0 HB2 GLU A 39 -4.461 -6.292 -1.094 1.00 73.41 H new ATOM 0 HB3 GLU A 39 -3.328 -6.747 0.163 1.00 73.41 H new ATOM 0 HG2 GLU A 39 -3.940 -9.142 -0.179 1.00 43.13 H new ATOM 0 HG3 GLU A 39 -5.029 -8.667 -1.467 1.00 43.13 H new