USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 284 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 1 GLY N :NH3+ -131:sc= -0.202 (180deg=-1.83!) USER MOD Single : A 2 SER OG : rot 59:sc= 0.983 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.229 K(o=-0.23,f=-0.99) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.631 X(o=-0.63,f=-0.82) USER MOD Single : A 23 TYR OH : rot -140:sc= -3.61! USER MOD Single : A 25 GLN : amide:sc= -5.77! C(o=-5.8!,f=-8.3!) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 46 THR OG1 : rot 38:sc= 0.315 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA GLY A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C GLY A 1 1.541 -1.066 -2.205 1.00 0.00 C ATOM 4 O GLY A 1 1.123 -0.751 -3.318 1.00 0.00 O ATOM 0 H1 GLY A 1 1.040 0.972 0.234 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.478 -0.594 -0.104 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.921 -0.379 0.763 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.006 0.982 -1.713 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.128 -0.184 -1.040 1.00 0.00 H new ATOM 8 N SER A 2 1.573 -2.306 -1.739 1.00 0.00 N ATOM 9 CA SER A 2 1.099 -3.420 -2.541 1.00 0.00 C ATOM 10 C SER A 2 1.366 -4.740 -1.815 1.00 0.00 C ATOM 11 O SER A 2 0.456 -5.545 -1.627 1.00 0.00 O ATOM 12 CB SER A 2 1.764 -3.428 -3.919 1.00 0.00 C ATOM 13 OG SER A 2 0.928 -2.852 -4.919 1.00 0.00 O ATOM 0 H SER A 2 1.920 -2.563 -0.815 1.00 0.00 H new ATOM 0 HA SER A 2 0.025 -3.304 -2.686 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.704 -2.878 -3.871 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.009 -4.453 -4.197 1.00 0.00 H new ATOM 0 HG SER A 2 0.710 -1.929 -4.671 1.00 0.00 H new ATOM 19 N SER A 3 2.620 -4.921 -1.426 1.00 0.00 N ATOM 20 CA SER A 3 3.019 -6.129 -0.724 1.00 0.00 C ATOM 21 C SER A 3 4.134 -5.810 0.274 1.00 0.00 C ATOM 22 O SER A 3 5.315 -5.931 -0.050 1.00 0.00 O ATOM 23 CB SER A 3 3.477 -7.210 -1.705 1.00 0.00 C ATOM 24 OG SER A 3 2.497 -8.230 -1.871 1.00 0.00 O ATOM 0 H SER A 3 3.373 -4.251 -1.584 1.00 0.00 H new ATOM 0 HA SER A 3 2.154 -6.512 -0.182 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.693 -6.754 -2.671 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.406 -7.654 -1.347 1.00 0.00 H new ATOM 0 HG SER A 3 2.826 -8.900 -2.506 1.00 0.00 H new ATOM 30 N ARG A 4 3.720 -5.410 1.467 1.00 0.00 N ATOM 31 CA ARG A 4 4.669 -5.074 2.514 1.00 0.00 C ATOM 32 C ARG A 4 4.002 -5.172 3.887 1.00 0.00 C ATOM 33 O ARG A 4 2.778 -5.260 3.982 1.00 0.00 O ATOM 34 CB ARG A 4 5.222 -3.660 2.323 1.00 0.00 C ATOM 35 CG ARG A 4 6.678 -3.699 1.854 1.00 0.00 C ATOM 36 CD ARG A 4 7.630 -3.885 3.037 1.00 0.00 C ATOM 37 NE ARG A 4 8.069 -5.296 3.115 1.00 0.00 N ATOM 38 CZ ARG A 4 9.125 -5.799 2.441 1.00 0.00 C ATOM 39 NH1 ARG A 4 9.860 -5.008 1.631 1.00 0.00 N ATOM 40 NH2 ARG A 4 9.428 -7.076 2.586 1.00 0.00 N ATOM 0 H ARG A 4 2.740 -5.311 1.732 1.00 0.00 H new ATOM 0 HA ARG A 4 5.493 -5.785 2.455 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.615 -3.124 1.593 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.153 -3.109 3.261 1.00 0.00 H new ATOM 0 HG2 ARG A 4 6.813 -4.514 1.142 1.00 0.00 H new ATOM 0 HG3 ARG A 4 6.920 -2.774 1.330 1.00 0.00 H new ATOM 0 HD2 ARG A 4 8.495 -3.232 2.924 1.00 0.00 H new ATOM 0 HD3 ARG A 4 7.133 -3.598 3.964 1.00 0.00 H new ATOM 0 HE ARG A 4 7.540 -5.928 3.716 1.00 0.00 H new ATOM 0 HH11 ARG A 4 9.619 -4.023 1.525 1.00 0.00 H new ATOM 0 HH12 ARG A 4 10.656 -5.396 1.125 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.867 -7.667 3.200 1.00 0.00 H new ATOM 0 HH22 ARG A 4 10.223 -7.472 2.084 1.00 0.00 H new ATOM 53 N CYS A 5 4.834 -5.153 4.918 1.00 0.00 N ATOM 54 CA CYS A 5 4.340 -5.239 6.281 1.00 0.00 C ATOM 55 C CYS A 5 5.540 -5.212 7.230 1.00 0.00 C ATOM 56 O CYS A 5 5.928 -6.244 7.776 1.00 0.00 O ATOM 57 CB CYS A 5 3.474 -6.482 6.492 1.00 0.00 C ATOM 58 SG CYS A 5 2.851 -6.704 8.198 1.00 0.00 S ATOM 0 H CYS A 5 5.848 -5.079 4.836 1.00 0.00 H new ATOM 0 HA CYS A 5 3.693 -4.387 6.490 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.623 -6.434 5.813 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.054 -7.362 6.215 1.00 0.00 H new ATOM 63 N PRO A 6 6.110 -3.989 7.402 1.00 0.00 N ATOM 64 CA PRO A 6 7.258 -3.815 8.275 1.00 0.00 C ATOM 65 C PRO A 6 6.841 -3.866 9.746 1.00 0.00 C ATOM 66 O PRO A 6 5.652 -3.939 10.056 1.00 0.00 O ATOM 67 CB PRO A 6 7.858 -2.477 7.874 1.00 0.00 C ATOM 68 CG PRO A 6 6.764 -1.740 7.118 1.00 0.00 C ATOM 69 CD PRO A 6 5.678 -2.745 6.772 1.00 0.00 C ATOM 0 HA PRO A 6 7.992 -4.614 8.169 1.00 0.00 H new ATOM 0 HB2 PRO A 6 8.175 -1.913 8.751 1.00 0.00 H new ATOM 0 HB3 PRO A 6 8.740 -2.616 7.248 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.357 -0.933 7.727 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.166 -1.285 6.213 1.00 0.00 H new ATOM 0 HD2 PRO A 6 4.707 -2.425 7.151 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.576 -2.862 5.693 1.00 0.00 H new ATOM 77 N PRO A 7 7.868 -3.824 10.637 1.00 0.00 N ATOM 78 CA PRO A 7 7.619 -3.865 12.068 1.00 0.00 C ATOM 79 C PRO A 7 7.084 -2.522 12.570 1.00 0.00 C ATOM 80 O PRO A 7 7.697 -1.480 12.341 1.00 0.00 O ATOM 81 CB PRO A 7 8.955 -4.241 12.688 1.00 0.00 C ATOM 82 CG PRO A 7 10.005 -3.943 11.630 1.00 0.00 C ATOM 83 CD PRO A 7 9.287 -3.737 10.306 1.00 0.00 C ATOM 0 HA PRO A 7 6.850 -4.588 12.341 1.00 0.00 H new ATOM 0 HB2 PRO A 7 9.140 -3.665 13.595 1.00 0.00 H new ATOM 0 HB3 PRO A 7 8.972 -5.294 12.970 1.00 0.00 H new ATOM 0 HG2 PRO A 7 10.575 -3.053 11.898 1.00 0.00 H new ATOM 0 HG3 PRO A 7 10.716 -4.766 11.555 1.00 0.00 H new ATOM 0 HD2 PRO A 7 9.533 -2.769 9.868 1.00 0.00 H new ATOM 0 HD3 PRO A 7 9.571 -4.497 9.579 1.00 0.00 H new ATOM 91 N GLY A 8 5.946 -2.590 13.245 1.00 0.00 N ATOM 92 CA GLY A 8 5.322 -1.393 13.781 1.00 0.00 C ATOM 93 C GLY A 8 4.022 -1.733 14.513 1.00 0.00 C ATOM 94 O GLY A 8 2.935 -1.586 13.957 1.00 0.00 O ATOM 0 H GLY A 8 5.440 -3.456 13.433 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.009 -0.896 14.465 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.115 -0.693 12.972 1.00 0.00 H new ATOM 98 N GLN A 9 4.177 -2.182 15.750 1.00 0.00 N ATOM 99 CA GLN A 9 3.029 -2.545 16.564 1.00 0.00 C ATOM 100 C GLN A 9 3.082 -1.819 17.910 1.00 0.00 C ATOM 101 O GLN A 9 2.618 -2.343 18.921 1.00 0.00 O ATOM 102 CB GLN A 9 2.953 -4.060 16.761 1.00 0.00 C ATOM 103 CG GLN A 9 1.649 -4.458 17.456 1.00 0.00 C ATOM 104 CD GLN A 9 1.927 -5.317 18.691 1.00 0.00 C ATOM 105 OE1 GLN A 9 2.914 -6.029 18.775 1.00 0.00 O ATOM 106 NE2 GLN A 9 1.003 -5.212 19.642 1.00 0.00 N ATOM 0 H GLN A 9 5.080 -2.303 16.208 1.00 0.00 H new ATOM 0 HA GLN A 9 2.125 -2.234 16.041 1.00 0.00 H new ATOM 0 HB2 GLN A 9 3.021 -4.560 15.795 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.803 -4.396 17.355 1.00 0.00 H new ATOM 0 HG2 GLN A 9 1.100 -3.563 17.747 1.00 0.00 H new ATOM 0 HG3 GLN A 9 1.015 -5.008 16.761 1.00 0.00 H new ATOM 0 HE21 GLN A 9 0.200 -4.597 19.508 1.00 0.00 H new ATOM 0 HE22 GLN A 9 1.097 -5.746 20.506 1.00 0.00 H new ATOM 115 N PHE A 10 3.652 -0.623 17.879 1.00 0.00 N ATOM 116 CA PHE A 10 3.771 0.180 19.084 1.00 0.00 C ATOM 117 C PHE A 10 2.393 0.570 19.623 1.00 0.00 C ATOM 118 O PHE A 10 1.401 -0.101 19.342 1.00 0.00 O ATOM 119 CB PHE A 10 4.534 1.450 18.701 1.00 0.00 C ATOM 120 CG PHE A 10 3.808 2.327 17.679 1.00 0.00 C ATOM 121 CD1 PHE A 10 2.737 1.836 17.000 1.00 0.00 C ATOM 122 CD2 PHE A 10 4.233 3.599 17.450 1.00 0.00 C ATOM 123 CE1 PHE A 10 2.064 2.650 16.051 1.00 0.00 C ATOM 124 CE2 PHE A 10 3.559 4.413 16.502 1.00 0.00 C ATOM 125 CZ PHE A 10 2.489 3.921 15.822 1.00 0.00 C ATOM 0 H PHE A 10 4.036 -0.191 17.039 1.00 0.00 H new ATOM 0 HA PHE A 10 4.287 -0.387 19.859 1.00 0.00 H new ATOM 0 HB2 PHE A 10 4.719 2.036 19.601 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.507 1.169 18.298 1.00 0.00 H new ATOM 0 HD1 PHE A 10 2.398 0.827 17.183 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.083 3.990 17.989 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.214 2.259 15.511 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.896 5.423 16.321 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.977 4.540 15.100 1.00 0.00 H new ATOM 135 N ARG A 11 2.376 1.652 20.387 1.00 0.00 N ATOM 136 CA ARG A 11 1.136 2.139 20.967 1.00 0.00 C ATOM 137 C ARG A 11 0.764 3.495 20.365 1.00 0.00 C ATOM 138 O ARG A 11 -0.057 4.222 20.922 1.00 0.00 O ATOM 139 CB ARG A 11 1.256 2.278 22.486 1.00 0.00 C ATOM 140 CG ARG A 11 0.218 1.411 23.201 1.00 0.00 C ATOM 141 CD ARG A 11 0.633 1.140 24.648 1.00 0.00 C ATOM 142 NE ARG A 11 0.045 -0.136 25.113 1.00 0.00 N ATOM 143 CZ ARG A 11 -0.069 -0.489 26.411 1.00 0.00 C ATOM 144 NH1 ARG A 11 0.365 0.337 27.386 1.00 0.00 N ATOM 145 NH2 ARG A 11 -0.612 -1.654 26.712 1.00 0.00 N ATOM 0 H ARG A 11 3.201 2.205 20.618 1.00 0.00 H new ATOM 0 HA ARG A 11 0.356 1.412 20.741 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.258 1.988 22.803 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.121 3.321 22.771 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.751 1.910 23.184 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.100 0.467 22.670 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.720 1.097 24.721 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.302 1.957 25.289 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.296 -0.790 24.408 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.783 1.236 27.145 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.275 0.063 28.364 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.938 -2.272 25.969 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.706 -1.936 27.688 1.00 0.00 H new ATOM 158 N CYS A 12 1.387 3.795 19.235 1.00 0.00 N ATOM 159 CA CYS A 12 1.132 5.052 18.551 1.00 0.00 C ATOM 160 C CYS A 12 1.868 6.165 19.300 1.00 0.00 C ATOM 161 O CYS A 12 1.272 7.184 19.646 1.00 0.00 O ATOM 162 CB CYS A 12 -0.366 5.337 18.432 1.00 0.00 C ATOM 163 SG CYS A 12 -0.881 6.089 16.844 1.00 0.00 S ATOM 0 H CYS A 12 2.068 3.190 18.776 1.00 0.00 H new ATOM 0 HA CYS A 12 1.506 4.995 17.529 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.911 4.403 18.569 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.661 6.001 19.245 1.00 0.00 H new ATOM 168 N SER A 13 3.152 5.932 19.530 1.00 0.00 N ATOM 169 CA SER A 13 3.974 6.902 20.232 1.00 0.00 C ATOM 170 C SER A 13 5.336 7.028 19.545 1.00 0.00 C ATOM 171 O SER A 13 6.240 7.678 20.067 1.00 0.00 O ATOM 172 CB SER A 13 4.155 6.511 21.700 1.00 0.00 C ATOM 173 OG SER A 13 4.548 5.149 21.845 1.00 0.00 O ATOM 0 H SER A 13 3.643 5.085 19.242 1.00 0.00 H new ATOM 0 HA SER A 13 3.467 7.866 20.201 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.906 7.156 22.157 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.222 6.678 22.237 1.00 0.00 H new ATOM 0 HG SER A 13 4.655 4.939 22.796 1.00 0.00 H new ATOM 179 N GLU A 14 5.438 6.397 18.385 1.00 0.00 N ATOM 180 CA GLU A 14 6.674 6.430 17.621 1.00 0.00 C ATOM 181 C GLU A 14 6.554 5.548 16.377 1.00 0.00 C ATOM 182 O GLU A 14 6.444 4.327 16.486 1.00 0.00 O ATOM 183 CB GLU A 14 7.863 6.003 18.484 1.00 0.00 C ATOM 184 CG GLU A 14 7.527 4.753 19.300 1.00 0.00 C ATOM 185 CD GLU A 14 8.661 4.410 20.269 1.00 0.00 C ATOM 186 OE1 GLU A 14 8.690 4.924 21.397 1.00 0.00 O ATOM 187 OE2 GLU A 14 9.533 3.575 19.814 1.00 0.00 O ATOM 0 H GLU A 14 4.685 5.860 17.955 1.00 0.00 H new ATOM 0 HA GLU A 14 6.851 7.456 17.298 1.00 0.00 H new ATOM 0 HB2 GLU A 14 8.726 5.806 17.848 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.141 6.816 19.155 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.604 4.915 19.857 1.00 0.00 H new ATOM 0 HG3 GLU A 14 7.351 3.913 18.629 1.00 0.00 H new ATOM 195 N PRO A 15 6.579 6.217 15.193 1.00 0.00 N ATOM 196 CA PRO A 15 6.473 5.506 13.930 1.00 0.00 C ATOM 197 C PRO A 15 7.783 4.790 13.593 1.00 0.00 C ATOM 198 O PRO A 15 8.793 5.435 13.313 1.00 0.00 O ATOM 199 CB PRO A 15 6.098 6.570 12.911 1.00 0.00 C ATOM 200 CG PRO A 15 6.461 7.902 13.546 1.00 0.00 C ATOM 201 CD PRO A 15 6.707 7.661 15.027 1.00 0.00 C ATOM 0 HA PRO A 15 5.724 4.714 13.953 1.00 0.00 H new ATOM 0 HB2 PRO A 15 6.639 6.423 11.976 1.00 0.00 H new ATOM 0 HB3 PRO A 15 5.035 6.527 12.675 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.350 8.320 13.074 1.00 0.00 H new ATOM 0 HG3 PRO A 15 5.657 8.624 13.405 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.696 8.008 15.326 1.00 0.00 H new ATOM 0 HD3 PRO A 15 5.983 8.196 15.641 1.00 0.00 H new ATOM 209 N PRO A 16 7.722 3.432 13.632 1.00 0.00 N ATOM 210 CA PRO A 16 8.891 2.622 13.334 1.00 0.00 C ATOM 211 C PRO A 16 9.174 2.601 11.830 1.00 0.00 C ATOM 212 O PRO A 16 10.208 3.095 11.383 1.00 0.00 O ATOM 213 CB PRO A 16 8.570 1.247 13.897 1.00 0.00 C ATOM 214 CG PRO A 16 7.061 1.211 14.074 1.00 0.00 C ATOM 215 CD PRO A 16 6.544 2.635 13.959 1.00 0.00 C ATOM 0 HA PRO A 16 9.803 3.018 13.781 1.00 0.00 H new ATOM 0 HB2 PRO A 16 8.903 0.460 13.220 1.00 0.00 H new ATOM 0 HB3 PRO A 16 9.079 1.086 14.847 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.603 0.576 13.316 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.800 0.788 15.044 1.00 0.00 H new ATOM 0 HD2 PRO A 16 5.782 2.718 13.184 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.088 2.967 14.892 1.00 0.00 H new ATOM 223 N GLY A 17 8.238 2.023 11.092 1.00 0.00 N ATOM 224 CA GLY A 17 8.374 1.931 9.648 1.00 0.00 C ATOM 225 C GLY A 17 7.023 2.126 8.957 1.00 0.00 C ATOM 226 O GLY A 17 6.273 1.169 8.772 1.00 0.00 O ATOM 0 H GLY A 17 7.382 1.614 11.467 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.078 2.685 9.297 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.787 0.959 9.379 1.00 0.00 H new ATOM 230 N ALA A 18 6.755 3.371 8.593 1.00 0.00 N ATOM 231 CA ALA A 18 5.507 3.704 7.926 1.00 0.00 C ATOM 232 C ALA A 18 5.278 2.730 6.768 1.00 0.00 C ATOM 233 O ALA A 18 6.182 2.486 5.970 1.00 0.00 O ATOM 234 CB ALA A 18 5.549 5.161 7.463 1.00 0.00 C ATOM 0 H ALA A 18 7.380 4.162 8.747 1.00 0.00 H new ATOM 0 HA ALA A 18 4.666 3.604 8.612 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.613 5.411 6.963 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.685 5.813 8.326 1.00 0.00 H new ATOM 0 HB3 ALA A 18 6.379 5.299 6.770 1.00 0.00 H new ATOM 240 N HIS A 19 4.065 2.200 6.714 1.00 0.00 N ATOM 241 CA HIS A 19 3.706 1.259 5.667 1.00 0.00 C ATOM 242 C HIS A 19 2.267 0.784 5.876 1.00 0.00 C ATOM 243 O HIS A 19 2.035 -0.261 6.482 1.00 0.00 O ATOM 244 CB HIS A 19 4.708 0.104 5.607 1.00 0.00 C ATOM 245 CG HIS A 19 5.422 -0.021 4.283 1.00 0.00 C ATOM 246 ND1 HIS A 19 4.754 -0.201 3.084 1.00 0.00 N ATOM 247 CD2 HIS A 19 6.752 0.011 3.980 1.00 0.00 C ATOM 248 CE1 HIS A 19 5.650 -0.274 2.112 1.00 0.00 C ATOM 249 NE2 HIS A 19 6.888 -0.143 2.669 1.00 0.00 N ATOM 0 H HIS A 19 3.318 2.404 7.378 1.00 0.00 H new ATOM 0 HA HIS A 19 3.752 1.754 4.697 1.00 0.00 H new ATOM 0 HB2 HIS A 19 5.448 0.237 6.396 1.00 0.00 H new ATOM 0 HB3 HIS A 19 4.184 -0.829 5.815 1.00 0.00 H new ATOM 0 HD2 HIS A 19 7.558 0.140 4.687 1.00 0.00 H new ATOM 0 HE1 HIS A 19 5.438 -0.413 1.062 1.00 0.00 H new ATOM 0 HE2 HIS A 19 7.773 -0.161 2.162 1.00 0.00 H new ATOM 257 N GLY A 20 1.336 1.575 5.361 1.00 0.00 N ATOM 258 CA GLY A 20 -0.074 1.249 5.484 1.00 0.00 C ATOM 259 C GLY A 20 -0.375 -0.123 4.876 1.00 0.00 C ATOM 260 O GLY A 20 -1.451 -0.678 5.089 1.00 0.00 O ATOM 0 H GLY A 20 1.531 2.441 4.858 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.362 1.256 6.535 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.672 2.011 4.984 1.00 0.00 H new ATOM 264 N GLU A 21 0.597 -0.631 4.132 1.00 0.00 N ATOM 265 CA GLU A 21 0.450 -1.927 3.492 1.00 0.00 C ATOM 266 C GLU A 21 0.083 -2.992 4.528 1.00 0.00 C ATOM 267 O GLU A 21 -0.434 -4.051 4.178 1.00 0.00 O ATOM 268 CB GLU A 21 1.724 -2.313 2.737 1.00 0.00 C ATOM 269 CG GLU A 21 1.392 -3.114 1.476 1.00 0.00 C ATOM 270 CD GLU A 21 0.605 -4.380 1.822 1.00 0.00 C ATOM 271 OE1 GLU A 21 1.206 -5.410 2.161 1.00 0.00 O ATOM 272 OE2 GLU A 21 -0.677 -4.266 1.731 1.00 0.00 O ATOM 0 H GLU A 21 1.489 -0.168 3.958 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.359 -1.862 2.764 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.277 -1.414 2.466 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.372 -2.902 3.386 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.811 -2.496 0.791 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.313 -3.384 0.959 1.00 0.00 H new ATOM 280 N CYS A 22 0.365 -2.673 5.783 1.00 0.00 N ATOM 281 CA CYS A 22 0.071 -3.588 6.872 1.00 0.00 C ATOM 282 C CYS A 22 -0.540 -2.786 8.022 1.00 0.00 C ATOM 283 O CYS A 22 -1.757 -2.784 8.204 1.00 0.00 O ATOM 284 CB CYS A 22 1.316 -4.361 7.313 1.00 0.00 C ATOM 285 SG CYS A 22 0.993 -5.743 8.468 1.00 0.00 S ATOM 0 H CYS A 22 0.794 -1.793 6.069 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.643 -4.340 6.536 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.814 -4.755 6.427 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.010 -3.666 7.786 1.00 0.00 H new ATOM 290 N TYR A 23 0.331 -2.125 8.769 1.00 0.00 N ATOM 291 CA TYR A 23 -0.108 -1.321 9.897 1.00 0.00 C ATOM 292 C TYR A 23 -0.408 0.116 9.463 1.00 0.00 C ATOM 293 O TYR A 23 0.178 0.612 8.502 1.00 0.00 O ATOM 294 CB TYR A 23 1.058 -1.309 10.887 1.00 0.00 C ATOM 295 CG TYR A 23 0.709 -1.868 12.267 1.00 0.00 C ATOM 296 CD1 TYR A 23 0.580 -3.231 12.447 1.00 0.00 C ATOM 297 CD2 TYR A 23 0.522 -1.011 13.332 1.00 0.00 C ATOM 298 CE1 TYR A 23 0.252 -3.757 13.747 1.00 0.00 C ATOM 299 CE2 TYR A 23 0.194 -1.537 14.632 1.00 0.00 C ATOM 300 CZ TYR A 23 0.074 -2.885 14.775 1.00 0.00 C ATOM 301 OH TYR A 23 -0.236 -3.382 16.002 1.00 0.00 O ATOM 0 H TYR A 23 1.339 -2.129 8.615 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.019 -1.734 10.330 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.881 -1.888 10.469 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.414 -0.285 11.001 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.725 -3.902 11.613 1.00 0.00 H new ATOM 0 HD2 TYR A 23 0.622 0.055 13.191 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.150 -4.821 13.902 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.047 -0.877 15.474 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.905 -2.807 16.428 1.00 0.00 H new ATOM 311 N PRO A 24 -1.343 0.759 10.211 1.00 0.00 N ATOM 312 CA PRO A 24 -1.728 2.128 9.913 1.00 0.00 C ATOM 313 C PRO A 24 -0.644 3.111 10.360 1.00 0.00 C ATOM 314 O PRO A 24 -0.880 4.317 10.418 1.00 0.00 O ATOM 315 CB PRO A 24 -3.049 2.332 10.636 1.00 0.00 C ATOM 316 CG PRO A 24 -3.125 1.234 11.684 1.00 0.00 C ATOM 317 CD PRO A 24 -2.058 0.202 11.356 1.00 0.00 C ATOM 0 HA PRO A 24 -1.842 2.310 8.844 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -3.092 3.318 11.099 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -3.888 2.269 9.943 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -2.964 1.646 12.680 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -4.113 0.774 11.684 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -1.389 0.042 12.201 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -2.502 -0.764 11.114 1.00 0.00 H new ATOM 325 N GLN A 25 0.521 2.559 10.666 1.00 0.00 N ATOM 326 CA GLN A 25 1.642 3.373 11.106 1.00 0.00 C ATOM 327 C GLN A 25 1.960 4.447 10.064 1.00 0.00 C ATOM 328 O GLN A 25 2.680 5.402 10.352 1.00 0.00 O ATOM 329 CB GLN A 25 2.870 2.506 11.392 1.00 0.00 C ATOM 330 CG GLN A 25 3.524 2.036 10.092 1.00 0.00 C ATOM 331 CD GLN A 25 3.333 0.531 9.894 1.00 0.00 C ATOM 332 OE1 GLN A 25 2.519 0.081 9.104 1.00 0.00 O ATOM 333 NE2 GLN A 25 4.127 -0.219 10.652 1.00 0.00 N ATOM 0 H GLN A 25 0.713 1.558 10.618 1.00 0.00 H new ATOM 0 HA GLN A 25 1.363 3.868 12.036 1.00 0.00 H new ATOM 0 HB2 GLN A 25 3.591 3.073 11.981 1.00 0.00 H new ATOM 0 HB3 GLN A 25 2.579 1.642 11.990 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.093 2.575 9.248 1.00 0.00 H new ATOM 0 HG3 GLN A 25 4.588 2.272 10.110 1.00 0.00 H new ATOM 0 HE21 GLN A 25 4.786 0.223 11.293 1.00 0.00 H new ATOM 0 HE22 GLN A 25 4.077 -1.236 10.593 1.00 0.00 H new ATOM 342 N ASP A 26 1.408 4.255 8.875 1.00 0.00 N ATOM 343 CA ASP A 26 1.624 5.195 7.789 1.00 0.00 C ATOM 344 C ASP A 26 0.980 6.536 8.146 1.00 0.00 C ATOM 345 O ASP A 26 1.432 7.586 7.691 1.00 0.00 O ATOM 346 CB ASP A 26 0.985 4.695 6.492 1.00 0.00 C ATOM 347 CG ASP A 26 0.643 5.786 5.476 1.00 0.00 C ATOM 348 OD1 ASP A 26 1.535 6.385 4.857 1.00 0.00 O ATOM 349 OD2 ASP A 26 -0.618 6.018 5.329 1.00 0.00 O ATOM 0 H ASP A 26 0.811 3.462 8.640 1.00 0.00 H new ATOM 0 HA ASP A 26 2.699 5.301 7.644 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.663 3.982 6.022 1.00 0.00 H new ATOM 0 HB3 ASP A 26 0.073 4.152 6.740 1.00 0.00 H new ATOM 355 N TRP A 27 -0.065 6.458 8.957 1.00 0.00 N ATOM 356 CA TRP A 27 -0.775 7.653 9.380 1.00 0.00 C ATOM 357 C TRP A 27 0.223 8.569 10.091 1.00 0.00 C ATOM 358 O TRP A 27 0.035 9.784 10.134 1.00 0.00 O ATOM 359 CB TRP A 27 -1.982 7.295 10.249 1.00 0.00 C ATOM 360 CG TRP A 27 -3.231 6.914 9.452 1.00 0.00 C ATOM 361 CD1 TRP A 27 -3.622 5.693 9.063 1.00 0.00 C ATOM 362 CD2 TRP A 27 -4.245 7.816 8.959 1.00 0.00 C ATOM 363 NE1 TRP A 27 -4.808 5.741 8.358 1.00 0.00 N ATOM 364 CE2 TRP A 27 -5.198 7.074 8.294 1.00 0.00 C ATOM 365 CE3 TRP A 27 -4.352 9.214 9.073 1.00 0.00 C ATOM 366 CZ2 TRP A 27 -6.327 7.640 7.689 1.00 0.00 C ATOM 367 CZ3 TRP A 27 -5.486 9.765 8.464 1.00 0.00 C ATOM 368 CH2 TRP A 27 -6.455 9.031 7.790 1.00 0.00 C ATOM 0 H TRP A 27 -0.437 5.586 9.332 1.00 0.00 H new ATOM 0 HA TRP A 27 -1.183 8.184 8.520 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -1.713 6.465 10.902 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -2.218 8.143 10.892 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -3.077 4.785 9.275 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -5.306 4.946 7.958 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -3.618 9.815 9.589 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -7.059 7.037 7.173 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -5.617 10.835 8.522 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -7.303 9.531 7.346 1.00 0.00 H new ATOM 379 N LEU A 28 1.263 7.951 10.632 1.00 0.00 N ATOM 380 CA LEU A 28 2.291 8.696 11.340 1.00 0.00 C ATOM 381 C LEU A 28 3.107 9.511 10.335 1.00 0.00 C ATOM 382 O LEU A 28 3.293 9.091 9.194 1.00 0.00 O ATOM 383 CB LEU A 28 3.137 7.756 12.200 1.00 0.00 C ATOM 384 CG LEU A 28 2.453 7.187 13.445 1.00 0.00 C ATOM 385 CD1 LEU A 28 1.806 5.834 13.146 1.00 0.00 C ATOM 386 CD2 LEU A 28 3.430 7.108 14.620 1.00 0.00 C ATOM 0 H LEU A 28 1.416 6.943 10.594 1.00 0.00 H new ATOM 0 HA LEU A 28 1.839 9.405 12.034 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.465 6.923 11.578 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.033 8.291 12.515 1.00 0.00 H new ATOM 0 HG LEU A 28 1.654 7.868 13.736 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.327 5.452 14.048 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.059 5.953 12.361 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.570 5.130 12.815 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.918 6.700 15.492 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.266 6.461 14.355 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.802 8.106 14.851 1.00 0.00 H new ATOM 398 N CYS A 29 3.572 10.663 10.795 1.00 0.00 N ATOM 399 CA CYS A 29 4.364 11.541 9.950 1.00 0.00 C ATOM 400 C CYS A 29 3.660 11.670 8.598 1.00 0.00 C ATOM 401 O CYS A 29 4.112 11.106 7.603 1.00 0.00 O ATOM 402 CB CYS A 29 5.801 11.037 9.800 1.00 0.00 C ATOM 403 SG CYS A 29 7.051 11.993 10.734 1.00 0.00 S ATOM 0 H CYS A 29 3.416 11.009 11.742 1.00 0.00 H new ATOM 0 HA CYS A 29 4.441 12.524 10.414 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.842 9.997 10.125 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.068 11.052 8.743 1.00 0.00 H new ATOM 408 N ASP A 30 2.565 12.416 8.605 1.00 0.00 N ATOM 409 CA ASP A 30 1.795 12.627 7.392 1.00 0.00 C ATOM 410 C ASP A 30 1.469 14.115 7.251 1.00 0.00 C ATOM 411 O ASP A 30 1.742 14.719 6.215 1.00 0.00 O ATOM 412 CB ASP A 30 0.474 11.855 7.437 1.00 0.00 C ATOM 413 CG ASP A 30 -0.702 12.623 8.044 1.00 0.00 C ATOM 414 OD1 ASP A 30 -1.250 13.484 7.323 1.00 0.00 O ATOM 415 OD2 ASP A 30 -1.026 12.331 9.215 1.00 0.00 O ATOM 0 H ASP A 30 2.193 12.882 9.433 1.00 0.00 H new ATOM 0 HA ASP A 30 2.390 12.275 6.550 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.209 11.557 6.422 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.625 10.939 8.009 1.00 0.00 H new ATOM 420 N GLY A 31 0.889 14.663 8.309 1.00 0.00 N ATOM 421 CA GLY A 31 0.523 16.070 8.316 1.00 0.00 C ATOM 422 C GLY A 31 -0.173 16.448 9.625 1.00 0.00 C ATOM 423 O GLY A 31 0.132 17.481 10.218 1.00 0.00 O ATOM 0 H GLY A 31 0.664 14.159 9.167 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.415 16.682 8.184 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -0.137 16.282 7.475 1.00 0.00 H new ATOM 427 N HIS A 32 -1.095 15.590 10.037 1.00 0.00 N ATOM 428 CA HIS A 32 -1.837 15.821 11.265 1.00 0.00 C ATOM 429 C HIS A 32 -1.538 14.702 12.264 1.00 0.00 C ATOM 430 O HIS A 32 -1.646 13.522 11.930 1.00 0.00 O ATOM 431 CB HIS A 32 -3.331 15.975 10.976 1.00 0.00 C ATOM 432 CG HIS A 32 -3.856 17.376 11.183 1.00 0.00 C ATOM 433 ND1 HIS A 32 -4.504 17.769 12.341 1.00 0.00 N ATOM 434 CD2 HIS A 32 -3.822 18.470 10.370 1.00 0.00 C ATOM 435 CE1 HIS A 32 -4.841 19.045 12.219 1.00 0.00 C ATOM 436 NE2 HIS A 32 -4.417 19.477 10.997 1.00 0.00 N ATOM 0 H HIS A 32 -1.345 14.734 9.542 1.00 0.00 H new ATOM 0 HA HIS A 32 -1.515 16.759 11.717 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -3.524 15.674 9.946 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -3.887 15.291 11.617 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -3.385 18.510 9.383 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.360 19.638 12.957 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -4.537 20.419 10.626 1.00 0.00 H new ATOM 444 N PRO A 33 -1.159 15.121 13.500 1.00 0.00 N ATOM 445 CA PRO A 33 -0.844 14.167 14.550 1.00 0.00 C ATOM 446 C PRO A 33 -2.117 13.535 15.117 1.00 0.00 C ATOM 447 O PRO A 33 -2.896 14.202 15.796 1.00 0.00 O ATOM 448 CB PRO A 33 -0.065 14.963 15.584 1.00 0.00 C ATOM 449 CG PRO A 33 -0.372 16.425 15.303 1.00 0.00 C ATOM 450 CD PRO A 33 -1.021 16.509 13.931 1.00 0.00 C ATOM 0 HA PRO A 33 -0.255 13.324 14.189 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -0.365 14.688 16.595 1.00 0.00 H new ATOM 0 HB3 PRO A 33 1.004 14.766 15.504 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -1.038 16.829 16.066 1.00 0.00 H new ATOM 0 HG3 PRO A 33 0.541 17.019 15.330 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -1.990 17.006 13.981 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -0.405 17.080 13.236 1.00 0.00 H new ATOM 458 N ASP A 34 -2.288 12.256 14.817 1.00 0.00 N ATOM 459 CA ASP A 34 -3.453 11.526 15.288 1.00 0.00 C ATOM 460 C ASP A 34 -3.001 10.222 15.947 1.00 0.00 C ATOM 461 O ASP A 34 -3.439 9.141 15.558 1.00 0.00 O ATOM 462 CB ASP A 34 -4.386 11.171 14.129 1.00 0.00 C ATOM 463 CG ASP A 34 -3.714 11.097 12.756 1.00 0.00 C ATOM 464 OD1 ASP A 34 -2.497 10.810 12.735 1.00 0.00 O ATOM 465 OD2 ASP A 34 -4.431 11.329 11.760 1.00 0.00 O ATOM 0 H ASP A 34 -1.639 11.706 14.254 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.984 12.161 15.997 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -4.853 10.209 14.340 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -5.185 11.911 14.086 1.00 0.00 H new ATOM 470 N CYS A 35 -2.130 10.367 16.935 1.00 0.00 N ATOM 471 CA CYS A 35 -1.613 9.214 17.653 1.00 0.00 C ATOM 472 C CYS A 35 -1.989 9.358 19.129 1.00 0.00 C ATOM 473 O CYS A 35 -2.842 10.172 19.479 1.00 0.00 O ATOM 474 CB CYS A 35 -0.103 9.058 17.461 1.00 0.00 C ATOM 475 SG CYS A 35 0.401 7.575 16.515 1.00 0.00 S ATOM 0 H CYS A 35 -1.769 11.266 17.255 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.060 8.304 17.253 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.278 9.943 16.952 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.372 9.025 18.441 1.00 0.00 H new ATOM 480 N ASP A 36 -1.334 8.556 19.955 1.00 0.00 N ATOM 481 CA ASP A 36 -1.588 8.585 21.385 1.00 0.00 C ATOM 482 C ASP A 36 -1.785 10.034 21.835 1.00 0.00 C ATOM 483 O ASP A 36 -2.760 10.349 22.516 1.00 0.00 O ATOM 484 CB ASP A 36 -0.408 8.003 22.166 1.00 0.00 C ATOM 485 CG ASP A 36 -0.757 7.453 23.550 1.00 0.00 C ATOM 486 OD1 ASP A 36 -1.906 7.552 24.006 1.00 0.00 O ATOM 487 OD2 ASP A 36 0.222 6.895 24.178 1.00 0.00 O ATOM 0 H ASP A 36 -0.627 7.882 19.661 1.00 0.00 H new ATOM 0 HA ASP A 36 -2.479 7.989 21.581 1.00 0.00 H new ATOM 0 HB2 ASP A 36 0.040 7.203 21.576 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.350 8.778 22.280 1.00 0.00 H new ATOM 493 N ASP A 37 -0.844 10.877 21.436 1.00 0.00 N ATOM 494 CA ASP A 37 -0.902 12.285 21.789 1.00 0.00 C ATOM 495 C ASP A 37 -0.800 13.130 20.518 1.00 0.00 C ATOM 496 O ASP A 37 -1.687 13.931 20.228 1.00 0.00 O ATOM 497 CB ASP A 37 0.259 12.670 22.708 1.00 0.00 C ATOM 498 CG ASP A 37 -0.089 13.686 23.798 1.00 0.00 C ATOM 499 OD1 ASP A 37 0.222 14.880 23.681 1.00 0.00 O ATOM 500 OD2 ASP A 37 -0.715 13.200 24.816 1.00 0.00 O ATOM 0 H ASP A 37 -0.037 10.612 20.871 1.00 0.00 H new ATOM 0 HA ASP A 37 -1.845 12.465 22.305 1.00 0.00 H new ATOM 0 HB2 ASP A 37 0.642 11.767 23.183 1.00 0.00 H new ATOM 0 HB3 ASP A 37 1.066 13.076 22.098 1.00 0.00 H new ATOM 506 N GLY A 38 0.290 12.923 19.794 1.00 0.00 N ATOM 507 CA GLY A 38 0.520 13.656 18.561 1.00 0.00 C ATOM 508 C GLY A 38 2.015 13.878 18.326 1.00 0.00 C ATOM 509 O GLY A 38 2.434 14.976 17.961 1.00 0.00 O ATOM 0 H GLY A 38 1.024 12.258 20.038 1.00 0.00 H new ATOM 0 HA2 GLY A 38 0.094 13.106 17.722 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.008 14.617 18.604 1.00 0.00 H new ATOM 513 N ARG A 39 2.780 12.819 18.545 1.00 0.00 N ATOM 514 CA ARG A 39 4.220 12.884 18.361 1.00 0.00 C ATOM 515 C ARG A 39 4.635 12.082 17.127 1.00 0.00 C ATOM 516 O ARG A 39 5.755 12.224 16.637 1.00 0.00 O ATOM 517 CB ARG A 39 4.957 12.340 19.587 1.00 0.00 C ATOM 518 CG ARG A 39 4.159 11.217 20.252 1.00 0.00 C ATOM 519 CD ARG A 39 4.938 10.608 21.419 1.00 0.00 C ATOM 520 NE ARG A 39 6.273 10.164 20.960 1.00 0.00 N ATOM 521 CZ ARG A 39 7.367 10.955 20.937 1.00 0.00 C ATOM 522 NH1 ARG A 39 7.293 12.238 21.348 1.00 0.00 N ATOM 523 NH2 ARG A 39 8.510 10.453 20.507 1.00 0.00 N ATOM 0 H ARG A 39 2.430 11.910 18.848 1.00 0.00 H new ATOM 0 HA ARG A 39 4.490 13.931 18.224 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.938 11.968 19.291 1.00 0.00 H new ATOM 0 HB3 ARG A 39 5.124 13.145 20.302 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.206 11.606 20.610 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.932 10.443 19.518 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.045 11.342 22.218 1.00 0.00 H new ATOM 0 HD3 ARG A 39 4.387 9.763 21.833 1.00 0.00 H new ATOM 0 HE ARG A 39 6.373 9.200 20.641 1.00 0.00 H new ATOM 0 HH11 ARG A 39 6.406 12.617 21.679 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.124 12.829 21.327 1.00 0.00 H new ATOM 0 HH21 ARG A 39 8.557 9.482 20.199 1.00 0.00 H new ATOM 0 HH22 ARG A 39 9.346 11.036 20.483 1.00 0.00 H new ATOM 536 N ASP A 40 3.711 11.256 16.659 1.00 0.00 N ATOM 537 CA ASP A 40 3.967 10.431 15.491 1.00 0.00 C ATOM 538 C ASP A 40 4.613 11.286 14.399 1.00 0.00 C ATOM 539 O ASP A 40 5.339 10.771 13.550 1.00 0.00 O ATOM 540 CB ASP A 40 2.667 9.851 14.930 1.00 0.00 C ATOM 541 CG ASP A 40 1.513 10.848 14.810 1.00 0.00 C ATOM 542 OD1 ASP A 40 1.257 11.544 15.816 1.00 0.00 O ATOM 543 OD2 ASP A 40 0.913 10.893 13.714 1.00 0.00 O ATOM 0 H ASP A 40 2.784 11.140 17.068 1.00 0.00 H new ATOM 0 HA ASP A 40 4.625 9.616 15.792 1.00 0.00 H new ATOM 0 HB2 ASP A 40 2.869 9.432 13.944 1.00 0.00 H new ATOM 0 HB3 ASP A 40 2.350 9.026 15.568 1.00 0.00 H new ATOM 548 N GLU A 41 4.324 12.578 14.456 1.00 0.00 N ATOM 549 CA GLU A 41 4.867 13.510 13.482 1.00 0.00 C ATOM 550 C GLU A 41 5.308 14.802 14.173 1.00 0.00 C ATOM 551 O GLU A 41 5.199 15.885 13.600 1.00 0.00 O ATOM 552 CB GLU A 41 3.852 13.799 12.374 1.00 0.00 C ATOM 553 CG GLU A 41 2.781 14.780 12.855 1.00 0.00 C ATOM 554 CD GLU A 41 1.502 14.644 12.026 1.00 0.00 C ATOM 555 OE1 GLU A 41 1.254 13.517 11.546 1.00 0.00 O ATOM 556 OE2 GLU A 41 0.801 15.670 11.892 1.00 0.00 O ATOM 0 H GLU A 41 3.721 13.001 15.161 1.00 0.00 H new ATOM 0 HA GLU A 41 5.741 13.053 13.018 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.364 14.212 11.505 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.382 12.869 12.055 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.559 14.595 13.906 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.158 15.800 12.784 1.00 0.00 H new ATOM 563 N TRP A 42 5.798 14.645 15.394 1.00 0.00 N ATOM 564 CA TRP A 42 6.256 15.786 16.168 1.00 0.00 C ATOM 565 C TRP A 42 7.216 16.596 15.295 1.00 0.00 C ATOM 566 O TRP A 42 6.803 17.539 14.622 1.00 0.00 O ATOM 567 CB TRP A 42 6.885 15.335 17.488 1.00 0.00 C ATOM 568 CG TRP A 42 7.956 16.287 18.025 1.00 0.00 C ATOM 569 CD1 TRP A 42 9.162 15.977 18.520 1.00 0.00 C ATOM 570 CD2 TRP A 42 7.869 17.726 18.099 1.00 0.00 C ATOM 571 NE1 TRP A 42 9.855 17.106 18.907 1.00 0.00 N ATOM 572 CE2 TRP A 42 9.044 18.203 18.643 1.00 0.00 C ATOM 573 CE3 TRP A 42 6.831 18.595 17.719 1.00 0.00 C ATOM 574 CZ2 TRP A 42 9.292 19.564 18.856 1.00 0.00 C ATOM 575 CZ3 TRP A 42 7.095 19.952 17.939 1.00 0.00 C ATOM 576 CH2 TRP A 42 8.272 20.449 18.485 1.00 0.00 C ATOM 0 H TRP A 42 5.888 13.745 15.866 1.00 0.00 H new ATOM 0 HA TRP A 42 5.418 16.424 16.447 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.099 15.230 18.236 1.00 0.00 H new ATOM 0 HB3 TRP A 42 7.327 14.348 17.349 1.00 0.00 H new ATOM 0 HD1 TRP A 42 9.544 14.970 18.605 1.00 0.00 H new ATOM 0 HE1 TRP A 42 10.791 17.131 19.312 1.00 0.00 H new ATOM 0 HE3 TRP A 42 5.904 18.243 17.291 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 10.220 19.913 19.284 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 6.330 20.663 17.665 1.00 0.00 H new ATOM 0 HH2 TRP A 42 8.400 21.513 18.623 1.00 0.00 H new ATOM 587 N GLY A 43 8.480 16.198 15.334 1.00 0.00 N ATOM 588 CA GLY A 43 9.502 16.875 14.554 1.00 0.00 C ATOM 589 C GLY A 43 9.433 16.461 13.083 1.00 0.00 C ATOM 590 O GLY A 43 10.443 16.077 12.494 1.00 0.00 O ATOM 0 H GLY A 43 8.819 15.415 15.894 1.00 0.00 H new ATOM 0 HA2 GLY A 43 9.373 17.954 14.638 1.00 0.00 H new ATOM 0 HA3 GLY A 43 10.487 16.639 14.956 1.00 0.00 H new ATOM 594 N CYS A 44 8.232 16.551 12.531 1.00 0.00 N ATOM 595 CA CYS A 44 8.019 16.191 11.139 1.00 0.00 C ATOM 596 C CYS A 44 7.616 17.452 10.372 1.00 0.00 C ATOM 597 O CYS A 44 7.520 17.433 9.146 1.00 0.00 O ATOM 598 CB CYS A 44 6.978 15.079 10.997 1.00 0.00 C ATOM 599 SG CYS A 44 7.436 13.743 9.833 1.00 0.00 S ATOM 0 H CYS A 44 7.396 16.868 13.022 1.00 0.00 H new ATOM 0 HA CYS A 44 8.942 15.792 10.718 1.00 0.00 H new ATOM 0 HB2 CYS A 44 6.799 14.641 11.979 1.00 0.00 H new ATOM 0 HB3 CYS A 44 6.037 15.521 10.669 1.00 0.00 H new ATOM 604 N GLY A 45 7.392 18.518 11.126 1.00 0.00 N ATOM 605 CA GLY A 45 7.003 19.786 10.533 1.00 0.00 C ATOM 606 C GLY A 45 8.104 20.325 9.618 1.00 0.00 C ATOM 607 O GLY A 45 9.133 20.802 10.095 1.00 0.00 O ATOM 0 H GLY A 45 7.473 18.530 12.143 1.00 0.00 H new ATOM 0 HA2 GLY A 45 6.083 19.658 9.963 1.00 0.00 H new ATOM 0 HA3 GLY A 45 6.793 20.510 11.320 1.00 0.00 H new ATOM 611 N THR A 46 7.851 20.231 8.321 1.00 0.00 N ATOM 612 CA THR A 46 8.809 20.703 7.336 1.00 0.00 C ATOM 613 C THR A 46 8.958 22.223 7.423 1.00 0.00 C ATOM 614 O THR A 46 7.966 22.950 7.391 1.00 0.00 O ATOM 615 CB THR A 46 8.351 20.215 5.960 1.00 0.00 C ATOM 616 OG1 THR A 46 7.032 20.738 5.827 1.00 0.00 O ATOM 617 CG2 THR A 46 8.157 18.698 5.911 1.00 0.00 C ATOM 0 H THR A 46 6.996 19.835 7.929 1.00 0.00 H new ATOM 0 HA THR A 46 9.803 20.299 7.526 1.00 0.00 H new ATOM 0 HB THR A 46 9.082 20.512 5.208 1.00 0.00 H new ATOM 0 HG1 THR A 46 6.996 21.638 6.214 1.00 0.00 H new ATOM 0 HG21 THR A 46 7.832 18.405 4.913 1.00 0.00 H new ATOM 0 HG22 THR A 46 9.099 18.203 6.146 1.00 0.00 H new ATOM 0 HG23 THR A 46 7.401 18.404 6.640 1.00 0.00 H new ATOM 625 N SER A 47 10.204 22.659 7.531 1.00 0.00 N ATOM 626 CA SER A 47 10.495 24.079 7.622 1.00 0.00 C ATOM 627 C SER A 47 10.815 24.638 6.235 1.00 0.00 C ATOM 628 O SER A 47 11.618 24.065 5.500 1.00 0.00 O ATOM 629 CB SER A 47 11.658 24.342 8.581 1.00 0.00 C ATOM 630 OG SER A 47 11.332 23.994 9.924 1.00 0.00 O ATOM 0 H SER A 47 11.024 22.053 7.558 1.00 0.00 H new ATOM 0 HA SER A 47 9.613 24.584 8.015 1.00 0.00 H new ATOM 0 HB2 SER A 47 12.529 23.771 8.260 1.00 0.00 H new ATOM 0 HB3 SER A 47 11.934 25.396 8.536 1.00 0.00 H new ATOM 0 HG SER A 47 12.101 24.175 10.505 1.00 0.00 H new TER 636 SER A 47 HETATM 637 CA CA A 48 -0.495 11.810 11.546 1.00 0.00 CA