USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 419 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 GLN : amide:sc= 0.36 X(o=0.31,f=0.51) USER MOD Set 1.2: A 26 TYR OH : rot 6:sc= -0.0508 USER MOD Single : A 1 THR N :NH3+ 143:sc= 1.03 (180deg=0.177) USER MOD Single : A 1 THR OG1 : rot -60:sc= 0.27 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.131 USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= -0.456 K(o=-0.46,f=-12!) USER MOD Single : A 13 GLN : amide:sc= -0.465 K(o=-0.47,f=-3.3!) USER MOD Single : A 16 LYS NZ :NH3+ -120:sc= 0.219 (180deg=-4.02!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0.174 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 171:sc= 1.15 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0899 USER MOD Single : A 35 THR OG1 : rot -40:sc= 0.929 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 34:sc= -0.715 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 175:sc= 1.15 (180deg=1.15) USER MOD Single : A 52 LYS NZ :NH3+ 175:sc= 1.23 (180deg=0.891) USER MOD Single : A 53 TYR OH : rot 151:sc= 0.947 USER MOD Single : A 59 THR OG1 : rot -32:sc= 1.44 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 13.797 6.254 6.647 1.00 0.00 N ATOM 2 CA THR A 1 12.939 6.236 7.812 1.00 0.00 C ATOM 3 C THR A 1 11.534 6.337 7.250 1.00 0.00 C ATOM 4 O THR A 1 11.417 6.784 6.117 1.00 0.00 O ATOM 5 CB THR A 1 13.338 7.459 8.657 1.00 0.00 C ATOM 6 OG1 THR A 1 14.721 7.653 8.380 1.00 0.00 O ATOM 7 CG2 THR A 1 13.070 7.237 10.155 1.00 0.00 C ATOM 0 H1 THR A 1 14.662 6.790 6.861 1.00 0.00 H new ATOM 0 H2 THR A 1 14.050 5.279 6.387 1.00 0.00 H new ATOM 0 H3 THR A 1 13.297 6.705 5.855 1.00 0.00 H new ATOM 0 HA THR A 1 13.014 5.352 8.446 1.00 0.00 H new ATOM 0 HB THR A 1 12.748 8.340 8.404 1.00 0.00 H new ATOM 0 HG1 THR A 1 15.222 6.853 8.641 1.00 0.00 H new ATOM 0 HG21 THR A 1 13.366 8.125 10.713 1.00 0.00 H new ATOM 0 HG22 THR A 1 12.008 7.048 10.311 1.00 0.00 H new ATOM 0 HG23 THR A 1 13.646 6.380 10.505 1.00 0.00 H new ATOM 17 N ALA A 2 10.537 5.910 8.053 1.00 0.00 N ATOM 18 CA ALA A 2 9.138 5.915 7.627 1.00 0.00 C ATOM 19 C ALA A 2 8.940 4.995 6.402 1.00 0.00 C ATOM 20 O ALA A 2 9.849 4.292 5.982 1.00 0.00 O ATOM 21 CB ALA A 2 8.630 7.347 7.393 1.00 0.00 C ATOM 0 H ALA A 2 10.684 5.559 8.999 1.00 0.00 H new ATOM 0 HA ALA A 2 8.526 5.506 8.431 1.00 0.00 H new ATOM 0 HB1 ALA A 2 7.587 7.316 7.077 1.00 0.00 H new ATOM 0 HB2 ALA A 2 8.712 7.918 8.318 1.00 0.00 H new ATOM 0 HB3 ALA A 2 9.230 7.824 6.618 1.00 0.00 H new ATOM 27 N LEU A 3 7.696 5.035 5.883 1.00 0.00 N ATOM 28 CA LEU A 3 7.303 4.228 4.738 1.00 0.00 C ATOM 29 C LEU A 3 6.718 5.181 3.666 1.00 0.00 C ATOM 30 O LEU A 3 5.520 5.423 3.584 1.00 0.00 O ATOM 31 CB LEU A 3 6.449 2.992 5.155 1.00 0.00 C ATOM 32 CG LEU A 3 5.621 3.033 6.465 1.00 0.00 C ATOM 33 CD1 LEU A 3 6.385 3.242 7.780 1.00 0.00 C ATOM 34 CD2 LEU A 3 4.429 3.972 6.378 1.00 0.00 C ATOM 0 H LEU A 3 6.950 5.626 6.251 1.00 0.00 H new ATOM 0 HA LEU A 3 8.155 3.738 4.267 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.756 2.785 4.339 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.124 2.139 5.224 1.00 0.00 H new ATOM 0 HG LEU A 3 5.271 2.003 6.530 1.00 0.00 H new ATOM 0 HD11 LEU A 3 5.681 3.249 8.612 1.00 0.00 H new ATOM 0 HD12 LEU A 3 7.101 2.432 7.917 1.00 0.00 H new ATOM 0 HD13 LEU A 3 6.916 4.193 7.745 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.887 3.960 7.323 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.777 4.984 6.172 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.767 3.646 5.576 1.00 0.00 H new ATOM 46 N PHE A 4 7.680 5.729 2.877 1.00 0.00 N ATOM 47 CA PHE A 4 7.364 6.690 1.812 1.00 0.00 C ATOM 48 C PHE A 4 6.650 5.977 0.621 1.00 0.00 C ATOM 49 O PHE A 4 5.430 5.876 0.614 1.00 0.00 O ATOM 50 CB PHE A 4 8.570 7.629 1.483 1.00 0.00 C ATOM 51 CG PHE A 4 8.871 8.564 2.626 1.00 0.00 C ATOM 52 CD1 PHE A 4 8.077 9.689 2.831 1.00 0.00 C ATOM 53 CD2 PHE A 4 9.950 8.336 3.478 1.00 0.00 C ATOM 54 CE1 PHE A 4 8.352 10.574 3.865 1.00 0.00 C ATOM 55 CE2 PHE A 4 10.231 9.226 4.507 1.00 0.00 C ATOM 56 CZ PHE A 4 9.433 10.343 4.703 1.00 0.00 C ATOM 0 H PHE A 4 8.674 5.516 2.966 1.00 0.00 H new ATOM 0 HA PHE A 4 6.621 7.407 2.161 1.00 0.00 H new ATOM 0 HB2 PHE A 4 9.451 7.027 1.263 1.00 0.00 H new ATOM 0 HB3 PHE A 4 8.347 8.208 0.587 1.00 0.00 H new ATOM 0 HD1 PHE A 4 7.237 9.876 2.178 1.00 0.00 H new ATOM 0 HD2 PHE A 4 10.571 7.463 3.338 1.00 0.00 H new ATOM 0 HE1 PHE A 4 7.725 11.441 4.017 1.00 0.00 H new ATOM 0 HE2 PHE A 4 11.075 9.047 5.157 1.00 0.00 H new ATOM 0 HZ PHE A 4 9.653 11.031 5.506 1.00 0.00 H new ATOM 66 N THR A 5 7.432 5.510 -0.377 1.00 0.00 N ATOM 67 CA THR A 5 6.905 4.802 -1.545 1.00 0.00 C ATOM 68 C THR A 5 7.828 3.622 -1.861 1.00 0.00 C ATOM 69 O THR A 5 7.428 2.479 -1.997 1.00 0.00 O ATOM 70 CB THR A 5 6.781 5.730 -2.753 1.00 0.00 C ATOM 71 OG1 THR A 5 8.052 6.349 -2.932 1.00 0.00 O ATOM 72 CG2 THR A 5 5.627 6.742 -2.582 1.00 0.00 C ATOM 0 H THR A 5 8.446 5.618 -0.387 1.00 0.00 H new ATOM 0 HA THR A 5 5.903 4.438 -1.319 1.00 0.00 H new ATOM 0 HB THR A 5 6.519 5.171 -3.651 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.016 6.954 -3.702 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.572 7.383 -3.462 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.686 6.204 -2.465 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.807 7.354 -1.698 1.00 0.00 H new ATOM 80 N MET A 6 9.108 4.001 -1.920 1.00 0.00 N ATOM 81 CA MET A 6 10.216 3.050 -2.048 1.00 0.00 C ATOM 82 C MET A 6 10.020 2.052 -3.215 1.00 0.00 C ATOM 83 O MET A 6 10.158 0.847 -3.055 1.00 0.00 O ATOM 84 CB MET A 6 10.381 2.271 -0.717 1.00 0.00 C ATOM 85 CG MET A 6 10.285 3.108 0.572 1.00 0.00 C ATOM 86 SD MET A 6 10.527 2.078 2.032 1.00 0.00 S ATOM 87 CE MET A 6 12.313 2.233 2.193 1.00 0.00 C ATOM 0 H MET A 6 9.405 4.976 -1.880 1.00 0.00 H new ATOM 0 HA MET A 6 11.114 3.626 -2.270 1.00 0.00 H new ATOM 0 HB2 MET A 6 9.619 1.492 -0.678 1.00 0.00 H new ATOM 0 HB3 MET A 6 11.349 1.770 -0.730 1.00 0.00 H new ATOM 0 HG2 MET A 6 11.035 3.899 0.553 1.00 0.00 H new ATOM 0 HG3 MET A 6 9.310 3.593 0.623 1.00 0.00 H new ATOM 0 HE1 MET A 6 12.652 1.656 3.053 1.00 0.00 H new ATOM 0 HE2 MET A 6 12.794 1.855 1.291 1.00 0.00 H new ATOM 0 HE3 MET A 6 12.576 3.282 2.333 1.00 0.00 H new ATOM 97 N GLY A 7 9.676 2.628 -4.384 1.00 0.00 N ATOM 98 CA GLY A 7 9.416 1.815 -5.577 1.00 0.00 C ATOM 99 C GLY A 7 7.970 2.002 -6.055 1.00 0.00 C ATOM 100 O GLY A 7 7.647 1.849 -7.225 1.00 0.00 O ATOM 0 H GLY A 7 9.574 3.634 -4.522 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.107 2.096 -6.372 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.598 0.764 -5.354 1.00 0.00 H new ATOM 104 N GLY A 8 7.147 2.376 -5.056 1.00 0.00 N ATOM 105 CA GLY A 8 5.724 2.674 -5.190 1.00 0.00 C ATOM 106 C GLY A 8 5.356 3.510 -6.423 1.00 0.00 C ATOM 107 O GLY A 8 6.184 4.201 -7.000 1.00 0.00 O ATOM 0 H GLY A 8 7.478 2.480 -4.097 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.172 1.735 -5.227 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.392 3.204 -4.297 1.00 0.00 H new ATOM 111 N ASN A 9 4.055 3.412 -6.779 1.00 0.00 N ATOM 112 CA ASN A 9 3.559 4.116 -7.967 1.00 0.00 C ATOM 113 C ASN A 9 2.683 5.312 -7.557 1.00 0.00 C ATOM 114 O ASN A 9 2.112 6.007 -8.391 1.00 0.00 O ATOM 115 CB ASN A 9 2.799 3.144 -8.909 1.00 0.00 C ATOM 116 CG ASN A 9 1.393 2.749 -8.416 1.00 0.00 C ATOM 117 OD1 ASN A 9 0.947 3.179 -7.366 1.00 0.00 O ATOM 118 ND2 ASN A 9 0.657 2.014 -9.258 1.00 0.00 N ATOM 0 H ASN A 9 3.355 2.869 -6.274 1.00 0.00 H new ATOM 0 HA ASN A 9 4.412 4.505 -8.523 1.00 0.00 H new ATOM 0 HB2 ASN A 9 2.710 3.606 -9.892 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.394 2.239 -9.035 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -0.313 1.796 -9.030 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.066 1.672 -10.128 1.00 0.00 H new ATOM 125 N ALA A 10 2.615 5.536 -6.231 1.00 0.00 N ATOM 126 CA ALA A 10 1.791 6.598 -5.669 1.00 0.00 C ATOM 127 C ALA A 10 2.316 8.032 -5.895 1.00 0.00 C ATOM 128 O ALA A 10 1.917 8.950 -5.192 1.00 0.00 O ATOM 129 CB ALA A 10 1.635 6.339 -4.175 1.00 0.00 C ATOM 0 H ALA A 10 3.125 4.990 -5.537 1.00 0.00 H new ATOM 0 HA ALA A 10 0.840 6.562 -6.200 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.021 7.123 -3.732 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.156 5.372 -4.021 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.617 6.337 -3.702 1.00 0.00 H new ATOM 135 N GLU A 11 3.209 8.197 -6.891 1.00 0.00 N ATOM 136 CA GLU A 11 3.702 9.522 -7.265 1.00 0.00 C ATOM 137 C GLU A 11 4.323 10.294 -6.075 1.00 0.00 C ATOM 138 O GLU A 11 4.213 11.506 -5.955 1.00 0.00 O ATOM 139 CB GLU A 11 2.562 10.290 -7.963 1.00 0.00 C ATOM 140 CG GLU A 11 2.062 9.561 -9.230 1.00 0.00 C ATOM 141 CD GLU A 11 0.675 10.055 -9.668 1.00 0.00 C ATOM 142 OE1 GLU A 11 0.528 11.241 -9.943 1.00 0.00 O ATOM 143 OE2 GLU A 11 -0.247 9.237 -9.727 1.00 0.00 O ATOM 0 H GLU A 11 3.596 7.431 -7.442 1.00 0.00 H new ATOM 0 HA GLU A 11 4.530 9.411 -7.965 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.732 10.418 -7.268 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.909 11.288 -8.232 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.774 9.714 -10.041 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.021 8.489 -9.039 1.00 0.00 H new ATOM 150 N GLY A 12 4.998 9.500 -5.217 1.00 0.00 N ATOM 151 CA GLY A 12 5.696 10.061 -4.052 1.00 0.00 C ATOM 152 C GLY A 12 4.791 10.170 -2.810 1.00 0.00 C ATOM 153 O GLY A 12 5.269 10.494 -1.730 1.00 0.00 O ATOM 0 H GLY A 12 5.071 8.487 -5.310 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.557 9.437 -3.815 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.079 11.050 -4.305 1.00 0.00 H new ATOM 157 N GLN A 13 3.480 9.898 -2.988 1.00 0.00 N ATOM 158 CA GLN A 13 2.582 9.996 -1.838 1.00 0.00 C ATOM 159 C GLN A 13 2.913 8.892 -0.799 1.00 0.00 C ATOM 160 O GLN A 13 3.143 7.747 -1.164 1.00 0.00 O ATOM 161 CB GLN A 13 1.104 9.883 -2.259 1.00 0.00 C ATOM 162 CG GLN A 13 0.578 11.076 -3.084 1.00 0.00 C ATOM 163 CD GLN A 13 0.338 12.306 -2.193 1.00 0.00 C ATOM 164 OE1 GLN A 13 1.205 12.755 -1.459 1.00 0.00 O ATOM 165 NE2 GLN A 13 -0.897 12.814 -2.272 1.00 0.00 N ATOM 0 H GLN A 13 3.046 9.624 -3.869 1.00 0.00 H new ATOM 0 HA GLN A 13 2.734 10.977 -1.389 1.00 0.00 H new ATOM 0 HB2 GLN A 13 0.974 8.971 -2.841 1.00 0.00 H new ATOM 0 HB3 GLN A 13 0.492 9.779 -1.363 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.295 11.325 -3.866 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -0.351 10.797 -3.581 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -1.581 12.397 -2.904 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -1.155 13.618 -1.700 1.00 0.00 H new ATOM 174 N PRO A 14 2.918 9.276 0.510 1.00 0.00 N ATOM 175 CA PRO A 14 3.267 8.361 1.598 1.00 0.00 C ATOM 176 C PRO A 14 2.175 7.314 1.881 1.00 0.00 C ATOM 177 O PRO A 14 0.982 7.635 1.856 1.00 0.00 O ATOM 178 CB PRO A 14 3.408 9.288 2.817 1.00 0.00 C ATOM 179 CG PRO A 14 2.519 10.497 2.509 1.00 0.00 C ATOM 180 CD PRO A 14 2.598 10.625 0.987 1.00 0.00 C ATOM 0 HA PRO A 14 4.162 7.789 1.354 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.089 8.787 3.731 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.445 9.589 2.964 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.494 10.337 2.845 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.881 11.397 3.006 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.654 10.977 0.571 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.364 11.341 0.690 1.00 0.00 H new ATOM 188 N CYS A 15 2.650 6.076 2.203 1.00 0.00 N ATOM 189 CA CYS A 15 1.771 4.952 2.574 1.00 0.00 C ATOM 190 C CYS A 15 0.648 5.461 3.479 1.00 0.00 C ATOM 191 O CYS A 15 0.833 6.372 4.283 1.00 0.00 O ATOM 192 CB CYS A 15 2.535 3.945 3.445 1.00 0.00 C ATOM 193 SG CYS A 15 3.587 2.761 2.573 1.00 0.00 S ATOM 0 H CYS A 15 3.643 5.842 2.210 1.00 0.00 H new ATOM 0 HA CYS A 15 1.405 4.505 1.650 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.157 4.502 4.146 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.810 3.386 4.037 1.00 0.00 H new ATOM 198 N LYS A 16 -0.547 4.893 3.262 1.00 0.00 N ATOM 199 CA LYS A 16 -1.721 5.377 3.972 1.00 0.00 C ATOM 200 C LYS A 16 -2.307 4.258 4.817 1.00 0.00 C ATOM 201 O LYS A 16 -2.484 3.132 4.378 1.00 0.00 O ATOM 202 CB LYS A 16 -2.734 5.891 2.933 1.00 0.00 C ATOM 203 CG LYS A 16 -3.792 6.904 3.468 1.00 0.00 C ATOM 204 CD LYS A 16 -3.210 8.325 3.622 1.00 0.00 C ATOM 205 CE LYS A 16 -1.949 8.596 4.466 1.00 0.00 C ATOM 206 NZ LYS A 16 -0.648 8.376 3.807 1.00 0.00 N ATOM 0 H LYS A 16 -0.716 4.120 2.618 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.458 6.193 4.646 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.184 6.363 2.119 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.259 5.035 2.509 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.642 6.933 2.787 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.167 6.560 4.432 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.002 8.692 2.617 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.004 8.949 4.031 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.986 9.630 4.809 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.992 7.964 5.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.114 7.651 4.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.804 8.057 2.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.108 9.265 3.800 1.00 0.00 H new ATOM 220 N PHE A 17 -2.552 4.667 6.067 1.00 0.00 N ATOM 221 CA PHE A 17 -3.118 3.788 7.077 1.00 0.00 C ATOM 222 C PHE A 17 -4.212 4.627 7.758 1.00 0.00 C ATOM 223 O PHE A 17 -3.922 5.746 8.163 1.00 0.00 O ATOM 224 CB PHE A 17 -2.036 3.393 8.113 1.00 0.00 C ATOM 225 CG PHE A 17 -0.860 2.636 7.533 1.00 0.00 C ATOM 226 CD1 PHE A 17 -1.041 1.564 6.665 1.00 0.00 C ATOM 227 CD2 PHE A 17 0.443 2.986 7.871 1.00 0.00 C ATOM 228 CE1 PHE A 17 0.043 0.867 6.149 1.00 0.00 C ATOM 229 CE2 PHE A 17 1.527 2.283 7.369 1.00 0.00 C ATOM 230 CZ PHE A 17 1.333 1.218 6.506 1.00 0.00 C ATOM 0 H PHE A 17 -2.362 5.613 6.398 1.00 0.00 H new ATOM 0 HA PHE A 17 -3.506 2.865 6.647 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.667 4.297 8.597 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.499 2.782 8.888 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.042 1.269 6.388 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.613 3.820 8.536 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.121 0.047 5.466 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.529 2.568 7.653 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.177 0.668 6.117 1.00 0.00 H new ATOM 240 N PRO A 18 -5.462 4.103 7.869 1.00 0.00 N ATOM 241 CA PRO A 18 -5.939 2.846 7.290 1.00 0.00 C ATOM 242 C PRO A 18 -6.268 3.002 5.791 1.00 0.00 C ATOM 243 O PRO A 18 -6.962 3.935 5.407 1.00 0.00 O ATOM 244 CB PRO A 18 -7.269 2.596 8.022 1.00 0.00 C ATOM 245 CG PRO A 18 -7.767 3.988 8.419 1.00 0.00 C ATOM 246 CD PRO A 18 -6.490 4.803 8.636 1.00 0.00 C ATOM 0 HA PRO A 18 -5.194 2.056 7.389 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.986 2.089 7.376 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -7.125 1.963 8.898 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.389 4.425 7.638 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.372 3.950 9.325 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.612 5.829 8.288 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.228 4.854 9.693 1.00 0.00 H new ATOM 254 N PHE A 19 -5.783 2.045 4.975 1.00 0.00 N ATOM 255 CA PHE A 19 -6.167 2.040 3.562 1.00 0.00 C ATOM 256 C PHE A 19 -7.112 0.849 3.385 1.00 0.00 C ATOM 257 O PHE A 19 -6.900 -0.213 3.955 1.00 0.00 O ATOM 258 CB PHE A 19 -4.991 1.934 2.566 1.00 0.00 C ATOM 259 CG PHE A 19 -4.234 0.597 2.606 1.00 0.00 C ATOM 260 CD1 PHE A 19 -3.260 0.255 3.565 1.00 0.00 C ATOM 261 CD2 PHE A 19 -4.526 -0.345 1.608 1.00 0.00 C ATOM 262 CE1 PHE A 19 -2.561 -0.941 3.478 1.00 0.00 C ATOM 263 CE2 PHE A 19 -3.826 -1.570 1.537 1.00 0.00 C ATOM 264 CZ PHE A 19 -2.836 -1.845 2.465 1.00 0.00 C ATOM 0 H PHE A 19 -5.151 1.297 5.260 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.629 2.999 3.329 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -5.372 2.090 1.557 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.287 2.741 2.769 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.054 0.933 4.380 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.297 -0.130 0.883 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.796 -1.169 4.206 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.061 -2.287 0.764 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.277 -2.767 2.399 1.00 0.00 H new ATOM 274 N ARG A 20 -8.163 1.077 2.579 1.00 0.00 N ATOM 275 CA ARG A 20 -9.094 -0.007 2.304 1.00 0.00 C ATOM 276 C ARG A 20 -8.652 -0.690 1.004 1.00 0.00 C ATOM 277 O ARG A 20 -8.335 -0.024 0.028 1.00 0.00 O ATOM 278 CB ARG A 20 -10.523 0.527 2.104 1.00 0.00 C ATOM 279 CG ARG A 20 -11.303 0.823 3.396 1.00 0.00 C ATOM 280 CD ARG A 20 -12.796 1.148 3.074 1.00 0.00 C ATOM 281 NE ARG A 20 -12.968 2.209 2.040 1.00 0.00 N ATOM 282 CZ ARG A 20 -12.748 3.504 2.356 1.00 0.00 C ATOM 283 NH1 ARG A 20 -12.331 3.847 3.572 1.00 0.00 N ATOM 284 NH2 ARG A 20 -12.957 4.434 1.437 1.00 0.00 N ATOM 0 H ARG A 20 -8.376 1.966 2.128 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.093 -0.698 3.147 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.472 1.441 1.513 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -11.086 -0.200 1.518 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.248 -0.036 4.065 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.847 1.664 3.918 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -13.292 0.238 2.735 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -13.296 1.461 3.990 1.00 0.00 H new ATOM 0 HE ARG A 20 -13.252 1.957 1.093 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.174 3.129 4.279 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.169 4.828 3.798 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -13.279 4.168 0.507 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.796 5.416 1.660 1.00 0.00 H new ATOM 298 N PHE A 21 -8.685 -2.031 1.050 1.00 0.00 N ATOM 299 CA PHE A 21 -8.393 -2.869 -0.107 1.00 0.00 C ATOM 300 C PHE A 21 -9.302 -4.094 0.081 1.00 0.00 C ATOM 301 O PHE A 21 -9.482 -4.573 1.189 1.00 0.00 O ATOM 302 CB PHE A 21 -6.902 -3.223 -0.136 1.00 0.00 C ATOM 303 CG PHE A 21 -6.606 -4.407 -1.016 1.00 0.00 C ATOM 304 CD1 PHE A 21 -6.950 -4.398 -2.357 1.00 0.00 C ATOM 305 CD2 PHE A 21 -5.976 -5.525 -0.495 1.00 0.00 C ATOM 306 CE1 PHE A 21 -6.598 -5.449 -3.194 1.00 0.00 C ATOM 307 CE2 PHE A 21 -5.632 -6.590 -1.316 1.00 0.00 C ATOM 308 CZ PHE A 21 -5.926 -6.547 -2.673 1.00 0.00 C ATOM 0 H PHE A 21 -8.915 -2.557 1.893 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.586 -2.385 -1.064 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.335 -2.362 -0.489 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.563 -3.435 0.878 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.501 -3.560 -2.759 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.750 -5.569 0.560 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -6.846 -5.413 -4.245 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.135 -7.453 -0.899 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.634 -7.362 -3.319 1.00 0.00 H new ATOM 318 N GLN A 22 -9.914 -4.546 -1.018 1.00 0.00 N ATOM 319 CA GLN A 22 -10.891 -5.627 -0.980 1.00 0.00 C ATOM 320 C GLN A 22 -12.068 -5.286 -0.021 1.00 0.00 C ATOM 321 O GLN A 22 -12.735 -6.177 0.486 1.00 0.00 O ATOM 322 CB GLN A 22 -10.274 -7.001 -0.576 1.00 0.00 C ATOM 323 CG GLN A 22 -9.105 -7.513 -1.456 1.00 0.00 C ATOM 324 CD GLN A 22 -8.294 -8.653 -0.795 1.00 0.00 C ATOM 325 OE1 GLN A 22 -8.076 -9.685 -1.412 1.00 0.00 O ATOM 326 NE2 GLN A 22 -7.843 -8.451 0.452 1.00 0.00 N ATOM 0 H GLN A 22 -9.744 -4.172 -1.952 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.263 -5.723 -2.000 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -9.922 -6.929 0.453 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -11.066 -7.749 -0.590 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.503 -7.865 -2.408 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.436 -6.682 -1.678 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.047 -7.575 0.932 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.296 -9.174 0.920 1.00 0.00 H new ATOM 335 N GLY A 23 -12.267 -3.969 0.233 1.00 0.00 N ATOM 336 CA GLY A 23 -13.311 -3.550 1.169 1.00 0.00 C ATOM 337 C GLY A 23 -12.923 -3.737 2.657 1.00 0.00 C ATOM 338 O GLY A 23 -13.735 -3.517 3.546 1.00 0.00 O ATOM 0 H GLY A 23 -11.732 -3.209 -0.187 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.545 -2.500 0.993 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.219 -4.118 0.965 1.00 0.00 H new ATOM 342 N THR A 24 -11.655 -4.130 2.880 1.00 0.00 N ATOM 343 CA THR A 24 -11.101 -4.390 4.205 1.00 0.00 C ATOM 344 C THR A 24 -10.080 -3.292 4.532 1.00 0.00 C ATOM 345 O THR A 24 -9.290 -2.905 3.684 1.00 0.00 O ATOM 346 CB THR A 24 -10.390 -5.757 4.140 1.00 0.00 C ATOM 347 OG1 THR A 24 -11.345 -6.698 3.678 1.00 0.00 O ATOM 348 CG2 THR A 24 -9.816 -6.206 5.495 1.00 0.00 C ATOM 0 H THR A 24 -10.983 -4.276 2.127 1.00 0.00 H new ATOM 0 HA THR A 24 -11.877 -4.398 4.971 1.00 0.00 H new ATOM 0 HB THR A 24 -9.534 -5.679 3.469 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.930 -7.584 3.621 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.329 -7.175 5.381 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.088 -5.473 5.843 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.623 -6.289 6.223 1.00 0.00 H new ATOM 356 N SER A 25 -10.134 -2.811 5.787 1.00 0.00 N ATOM 357 CA SER A 25 -9.219 -1.782 6.262 1.00 0.00 C ATOM 358 C SER A 25 -7.888 -2.430 6.702 1.00 0.00 C ATOM 359 O SER A 25 -7.862 -3.438 7.396 1.00 0.00 O ATOM 360 CB SER A 25 -9.907 -1.065 7.434 1.00 0.00 C ATOM 361 OG SER A 25 -10.846 -1.952 8.039 1.00 0.00 O ATOM 0 H SER A 25 -10.807 -3.126 6.485 1.00 0.00 H new ATOM 0 HA SER A 25 -8.986 -1.064 5.476 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.166 -0.746 8.167 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.413 -0.167 7.080 1.00 0.00 H new ATOM 0 HG SER A 25 -11.287 -1.500 8.789 1.00 0.00 H new ATOM 367 N TYR A 26 -6.799 -1.785 6.247 1.00 0.00 N ATOM 368 CA TYR A 26 -5.440 -2.222 6.536 1.00 0.00 C ATOM 369 C TYR A 26 -4.632 -1.052 7.114 1.00 0.00 C ATOM 370 O TYR A 26 -4.518 0.002 6.500 1.00 0.00 O ATOM 371 CB TYR A 26 -4.763 -2.624 5.226 1.00 0.00 C ATOM 372 CG TYR A 26 -5.371 -3.837 4.589 1.00 0.00 C ATOM 373 CD1 TYR A 26 -4.948 -5.108 4.950 1.00 0.00 C ATOM 374 CD2 TYR A 26 -6.342 -3.709 3.608 1.00 0.00 C ATOM 375 CE1 TYR A 26 -5.479 -6.231 4.334 1.00 0.00 C ATOM 376 CE2 TYR A 26 -6.859 -4.836 2.995 1.00 0.00 C ATOM 377 CZ TYR A 26 -6.443 -6.100 3.351 1.00 0.00 C ATOM 378 OH TYR A 26 -6.994 -7.190 2.707 1.00 0.00 O ATOM 0 H TYR A 26 -6.847 -0.946 5.669 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.478 -3.052 7.241 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.817 -1.790 4.527 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.706 -2.813 5.415 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -4.198 -5.224 5.718 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.695 -2.729 3.322 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -5.138 -7.214 4.624 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.604 -4.723 2.221 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.667 -8.015 3.123 1.00 0.00 H new ATOM 388 N ASP A 27 -4.036 -1.328 8.287 1.00 0.00 N ATOM 389 CA ASP A 27 -3.186 -0.353 8.972 1.00 0.00 C ATOM 390 C ASP A 27 -1.755 -0.903 9.077 1.00 0.00 C ATOM 391 O ASP A 27 -1.025 -0.629 10.021 1.00 0.00 O ATOM 392 CB ASP A 27 -3.756 -0.083 10.373 1.00 0.00 C ATOM 393 CG ASP A 27 -5.072 0.687 10.259 1.00 0.00 C ATOM 394 OD1 ASP A 27 -6.116 0.051 10.106 1.00 0.00 O ATOM 395 OD2 ASP A 27 -5.035 1.915 10.311 1.00 0.00 O ATOM 0 H ASP A 27 -4.130 -2.218 8.776 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.163 0.580 8.409 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.920 -1.025 10.896 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -3.040 0.489 10.963 1.00 0.00 H new ATOM 400 N SER A 28 -1.395 -1.724 8.070 1.00 0.00 N ATOM 401 CA SER A 28 -0.070 -2.321 8.078 1.00 0.00 C ATOM 402 C SER A 28 0.193 -2.906 6.684 1.00 0.00 C ATOM 403 O SER A 28 -0.715 -3.063 5.874 1.00 0.00 O ATOM 404 CB SER A 28 -0.012 -3.410 9.181 1.00 0.00 C ATOM 405 OG SER A 28 -1.036 -4.370 8.992 1.00 0.00 O ATOM 0 H SER A 28 -1.985 -1.974 7.276 1.00 0.00 H new ATOM 0 HA SER A 28 0.701 -1.583 8.300 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.961 -3.901 9.163 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.118 -2.947 10.162 1.00 0.00 H new ATOM 0 HG SER A 28 -0.982 -5.049 9.696 1.00 0.00 H new ATOM 411 N CYS A 29 1.486 -3.210 6.481 1.00 0.00 N ATOM 412 CA CYS A 29 1.997 -3.801 5.250 1.00 0.00 C ATOM 413 C CYS A 29 1.304 -5.144 4.911 1.00 0.00 C ATOM 414 O CYS A 29 1.220 -6.024 5.766 1.00 0.00 O ATOM 415 CB CYS A 29 3.482 -4.074 5.521 1.00 0.00 C ATOM 416 SG CYS A 29 4.367 -2.596 6.078 1.00 0.00 S ATOM 0 H CYS A 29 2.209 -3.047 7.182 1.00 0.00 H new ATOM 0 HA CYS A 29 1.819 -3.130 4.409 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.573 -4.854 6.276 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.950 -4.453 4.613 1.00 0.00 H new ATOM 421 N THR A 30 0.851 -5.291 3.642 1.00 0.00 N ATOM 422 CA THR A 30 0.258 -6.564 3.219 1.00 0.00 C ATOM 423 C THR A 30 1.031 -7.100 2.008 1.00 0.00 C ATOM 424 O THR A 30 1.749 -6.374 1.336 1.00 0.00 O ATOM 425 CB THR A 30 -1.245 -6.436 2.914 1.00 0.00 C ATOM 426 OG1 THR A 30 -1.714 -7.754 2.660 1.00 0.00 O ATOM 427 CG2 THR A 30 -1.544 -5.529 1.701 1.00 0.00 C ATOM 0 H THR A 30 0.886 -4.568 2.924 1.00 0.00 H new ATOM 0 HA THR A 30 0.338 -7.273 4.043 1.00 0.00 H new ATOM 0 HB THR A 30 -1.746 -5.968 3.762 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.692 -7.748 2.606 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.621 -5.481 1.539 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.161 -4.527 1.893 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.062 -5.938 0.813 1.00 0.00 H new ATOM 435 N THR A 31 0.820 -8.409 1.786 1.00 0.00 N ATOM 436 CA THR A 31 1.403 -9.114 0.645 1.00 0.00 C ATOM 437 C THR A 31 0.296 -9.580 -0.325 1.00 0.00 C ATOM 438 O THR A 31 0.572 -10.157 -1.367 1.00 0.00 O ATOM 439 CB THR A 31 2.272 -10.311 1.104 1.00 0.00 C ATOM 440 OG1 THR A 31 2.693 -10.123 2.455 1.00 0.00 O ATOM 441 CG2 THR A 31 3.494 -10.465 0.184 1.00 0.00 C ATOM 0 H THR A 31 0.246 -8.998 2.389 1.00 0.00 H new ATOM 0 HA THR A 31 2.055 -8.417 0.118 1.00 0.00 H new ATOM 0 HB THR A 31 1.674 -11.221 1.046 1.00 0.00 H new ATOM 0 HG1 THR A 31 3.240 -10.886 2.736 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.096 -11.310 0.518 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.160 -10.639 -0.839 1.00 0.00 H new ATOM 0 HG23 THR A 31 4.093 -9.555 0.220 1.00 0.00 H new ATOM 449 N GLU A 32 -0.974 -9.327 0.059 1.00 0.00 N ATOM 450 CA GLU A 32 -2.074 -9.776 -0.789 1.00 0.00 C ATOM 451 C GLU A 32 -1.985 -9.121 -2.179 1.00 0.00 C ATOM 452 O GLU A 32 -2.049 -7.906 -2.311 1.00 0.00 O ATOM 453 CB GLU A 32 -3.395 -9.372 -0.132 1.00 0.00 C ATOM 454 CG GLU A 32 -3.698 -10.121 1.175 1.00 0.00 C ATOM 455 CD GLU A 32 -4.746 -9.331 1.962 1.00 0.00 C ATOM 456 OE1 GLU A 32 -4.425 -8.240 2.418 1.00 0.00 O ATOM 457 OE2 GLU A 32 -5.880 -9.776 2.104 1.00 0.00 O ATOM 0 H GLU A 32 -1.245 -8.837 0.911 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.017 -10.858 -0.906 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.375 -8.301 0.071 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.208 -9.548 -0.836 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.065 -11.124 0.959 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.789 -10.234 1.765 1.00 0.00 H new ATOM 464 N GLY A 33 -1.838 -9.992 -3.193 1.00 0.00 N ATOM 465 CA GLY A 33 -1.764 -9.519 -4.572 1.00 0.00 C ATOM 466 C GLY A 33 -0.341 -9.567 -5.142 1.00 0.00 C ATOM 467 O GLY A 33 -0.161 -9.485 -6.349 1.00 0.00 O ATOM 0 H GLY A 33 -1.770 -11.004 -3.081 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.421 -10.126 -5.195 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -2.135 -8.495 -4.620 1.00 0.00 H new ATOM 471 N ARG A 34 0.656 -9.713 -4.242 1.00 0.00 N ATOM 472 CA ARG A 34 2.041 -9.782 -4.750 1.00 0.00 C ATOM 473 C ARG A 34 2.632 -11.153 -4.410 1.00 0.00 C ATOM 474 O ARG A 34 2.541 -11.644 -3.295 1.00 0.00 O ATOM 475 CB ARG A 34 2.912 -8.704 -4.096 1.00 0.00 C ATOM 476 CG ARG A 34 2.443 -7.286 -4.451 1.00 0.00 C ATOM 477 CD ARG A 34 3.556 -6.237 -4.236 1.00 0.00 C ATOM 478 NE ARG A 34 4.457 -6.251 -5.403 1.00 0.00 N ATOM 479 CZ ARG A 34 4.413 -5.320 -6.388 1.00 0.00 C ATOM 480 NH1 ARG A 34 3.542 -4.317 -6.344 1.00 0.00 N ATOM 481 NH2 ARG A 34 5.246 -5.416 -7.416 1.00 0.00 N ATOM 0 H ARG A 34 0.543 -9.781 -3.231 1.00 0.00 H new ATOM 0 HA ARG A 34 2.023 -9.624 -5.828 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.893 -8.831 -3.014 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.947 -8.833 -4.414 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.118 -7.262 -5.491 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.578 -7.027 -3.841 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.120 -5.246 -4.108 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.114 -6.460 -3.326 1.00 0.00 H new ATOM 0 HE ARG A 34 5.148 -6.998 -5.473 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.893 -4.239 -5.561 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.522 -3.625 -7.093 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.913 -6.186 -7.461 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.219 -4.720 -8.161 1.00 0.00 H new ATOM 495 N THR A 35 3.261 -11.723 -5.453 1.00 0.00 N ATOM 496 CA THR A 35 3.939 -13.009 -5.329 1.00 0.00 C ATOM 497 C THR A 35 5.407 -12.854 -5.755 1.00 0.00 C ATOM 498 O THR A 35 6.040 -13.811 -6.185 1.00 0.00 O ATOM 499 CB THR A 35 3.211 -14.089 -6.161 1.00 0.00 C ATOM 500 OG1 THR A 35 3.854 -15.342 -6.048 1.00 0.00 O ATOM 501 CG2 THR A 35 3.036 -13.733 -7.647 1.00 0.00 C ATOM 0 H THR A 35 3.309 -11.309 -6.384 1.00 0.00 H new ATOM 0 HA THR A 35 3.916 -13.336 -4.290 1.00 0.00 H new ATOM 0 HB THR A 35 2.210 -14.142 -5.732 1.00 0.00 H new ATOM 0 HG1 THR A 35 4.825 -15.213 -6.060 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.516 -14.544 -8.157 1.00 0.00 H new ATOM 0 HG22 THR A 35 2.453 -12.816 -7.735 1.00 0.00 H new ATOM 0 HG23 THR A 35 4.015 -13.586 -8.104 1.00 0.00 H new ATOM 509 N ASP A 36 5.896 -11.604 -5.612 1.00 0.00 N ATOM 510 CA ASP A 36 7.260 -11.251 -5.999 1.00 0.00 C ATOM 511 C ASP A 36 8.158 -10.980 -4.773 1.00 0.00 C ATOM 512 O ASP A 36 9.318 -10.612 -4.910 1.00 0.00 O ATOM 513 CB ASP A 36 7.210 -10.027 -6.933 1.00 0.00 C ATOM 514 CG ASP A 36 6.560 -8.775 -6.316 1.00 0.00 C ATOM 515 OD1 ASP A 36 6.234 -8.761 -5.131 1.00 0.00 O ATOM 516 OD2 ASP A 36 6.378 -7.798 -7.035 1.00 0.00 O ATOM 0 H ASP A 36 5.357 -10.827 -5.229 1.00 0.00 H new ATOM 0 HA ASP A 36 7.706 -12.096 -6.524 1.00 0.00 H new ATOM 0 HB2 ASP A 36 8.226 -9.779 -7.240 1.00 0.00 H new ATOM 0 HB3 ASP A 36 6.662 -10.297 -7.835 1.00 0.00 H new ATOM 521 N GLY A 37 7.575 -11.208 -3.574 1.00 0.00 N ATOM 522 CA GLY A 37 8.332 -11.052 -2.337 1.00 0.00 C ATOM 523 C GLY A 37 8.083 -9.722 -1.623 1.00 0.00 C ATOM 524 O GLY A 37 8.421 -9.577 -0.455 1.00 0.00 O ATOM 0 H GLY A 37 6.604 -11.494 -3.450 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.078 -11.869 -1.662 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.395 -11.141 -2.559 1.00 0.00 H new ATOM 528 N TYR A 38 7.519 -8.750 -2.364 1.00 0.00 N ATOM 529 CA TYR A 38 7.358 -7.419 -1.779 1.00 0.00 C ATOM 530 C TYR A 38 5.973 -7.256 -1.149 1.00 0.00 C ATOM 531 O TYR A 38 4.989 -7.867 -1.546 1.00 0.00 O ATOM 532 CB TYR A 38 7.689 -6.351 -2.834 1.00 0.00 C ATOM 533 CG TYR A 38 8.962 -6.734 -3.546 1.00 0.00 C ATOM 534 CD1 TYR A 38 10.139 -6.966 -2.850 1.00 0.00 C ATOM 535 CD2 TYR A 38 8.979 -6.939 -4.914 1.00 0.00 C ATOM 536 CE1 TYR A 38 11.264 -7.437 -3.488 1.00 0.00 C ATOM 537 CE2 TYR A 38 10.100 -7.413 -5.554 1.00 0.00 C ATOM 538 CZ TYR A 38 11.256 -7.680 -4.846 1.00 0.00 C ATOM 539 OH TYR A 38 12.375 -8.187 -5.469 1.00 0.00 O ATOM 0 H TYR A 38 7.184 -8.856 -3.321 1.00 0.00 H new ATOM 0 HA TYR A 38 8.063 -7.287 -0.958 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.871 -6.263 -3.549 1.00 0.00 H new ATOM 0 HB3 TYR A 38 7.803 -5.377 -2.359 1.00 0.00 H new ATOM 0 HD1 TYR A 38 10.173 -6.774 -1.788 1.00 0.00 H new ATOM 0 HD2 TYR A 38 8.093 -6.722 -5.492 1.00 0.00 H new ATOM 0 HE1 TYR A 38 12.164 -7.618 -2.919 1.00 0.00 H new ATOM 0 HE2 TYR A 38 10.077 -7.578 -6.621 1.00 0.00 H new ATOM 0 HH TYR A 38 12.195 -8.298 -6.426 1.00 0.00 H new ATOM 549 N ARG A 39 5.995 -6.395 -0.120 1.00 0.00 N ATOM 550 CA ARG A 39 4.770 -6.083 0.642 1.00 0.00 C ATOM 551 C ARG A 39 4.476 -4.618 0.322 1.00 0.00 C ATOM 552 O ARG A 39 5.393 -3.822 0.171 1.00 0.00 O ATOM 553 CB ARG A 39 5.077 -6.376 2.132 1.00 0.00 C ATOM 554 CG ARG A 39 5.131 -7.902 2.351 1.00 0.00 C ATOM 555 CD ARG A 39 5.661 -8.361 3.725 1.00 0.00 C ATOM 556 NE ARG A 39 5.012 -7.714 4.855 1.00 0.00 N ATOM 557 CZ ARG A 39 3.724 -7.855 5.228 1.00 0.00 C ATOM 558 NH1 ARG A 39 2.820 -8.474 4.477 1.00 0.00 N ATOM 559 NH2 ARG A 39 3.355 -7.350 6.394 1.00 0.00 N ATOM 0 H ARG A 39 6.831 -5.908 0.202 1.00 0.00 H new ATOM 0 HA ARG A 39 3.888 -6.672 0.393 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.027 -5.923 2.415 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.310 -5.933 2.767 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.128 -8.306 2.215 1.00 0.00 H new ATOM 0 HG3 ARG A 39 5.759 -8.340 1.575 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.529 -9.440 3.812 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.732 -8.166 3.774 1.00 0.00 H new ATOM 0 HE ARG A 39 5.589 -7.092 5.421 1.00 0.00 H new ATOM 0 HH11 ARG A 39 3.089 -8.868 3.575 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.857 -8.556 4.802 1.00 0.00 H new ATOM 0 HH21 ARG A 39 4.038 -6.871 6.981 1.00 0.00 H new ATOM 0 HH22 ARG A 39 2.388 -7.440 6.706 1.00 0.00 H new ATOM 573 N TRP A 40 3.172 -4.320 0.144 1.00 0.00 N ATOM 574 CA TRP A 40 2.743 -2.997 -0.271 1.00 0.00 C ATOM 575 C TRP A 40 1.727 -2.425 0.731 1.00 0.00 C ATOM 576 O TRP A 40 1.155 -3.138 1.552 1.00 0.00 O ATOM 577 CB TRP A 40 2.171 -3.084 -1.703 1.00 0.00 C ATOM 578 CG TRP A 40 0.898 -3.913 -1.756 1.00 0.00 C ATOM 579 CD1 TRP A 40 0.831 -5.309 -1.833 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.470 -3.444 -1.764 1.00 0.00 C ATOM 581 NE1 TRP A 40 -0.463 -5.695 -1.893 1.00 0.00 N ATOM 582 CE2 TRP A 40 -1.293 -4.589 -1.852 1.00 0.00 C ATOM 583 CE3 TRP A 40 -1.046 -2.202 -1.702 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -2.650 -4.462 -1.886 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.438 -2.062 -1.733 1.00 0.00 C ATOM 586 CH2 TRP A 40 -3.239 -3.202 -1.826 1.00 0.00 C ATOM 0 H TRP A 40 2.411 -4.985 0.284 1.00 0.00 H new ATOM 0 HA TRP A 40 3.590 -2.311 -0.283 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.966 -2.080 -2.073 1.00 0.00 H new ATOM 0 HB3 TRP A 40 2.917 -3.522 -2.366 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.681 -5.975 -1.843 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -0.781 -6.662 -1.959 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.421 -1.324 -1.629 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -3.271 -5.343 -1.960 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.888 -1.082 -1.685 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.314 -3.106 -1.851 1.00 0.00 H new ATOM 597 N CYS A 41 1.546 -1.097 0.593 1.00 0.00 N ATOM 598 CA CYS A 41 0.586 -0.324 1.349 1.00 0.00 C ATOM 599 C CYS A 41 -0.221 0.472 0.320 1.00 0.00 C ATOM 600 O CYS A 41 0.310 0.879 -0.708 1.00 0.00 O ATOM 601 CB CYS A 41 1.324 0.659 2.259 1.00 0.00 C ATOM 602 SG CYS A 41 2.292 1.857 1.284 1.00 0.00 S ATOM 0 H CYS A 41 2.084 -0.535 -0.067 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.047 -0.966 1.962 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.606 1.190 2.884 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.986 0.111 2.929 1.00 0.00 H new ATOM 607 N GLY A 42 -1.506 0.690 0.626 1.00 0.00 N ATOM 608 CA GLY A 42 -2.286 1.524 -0.274 1.00 0.00 C ATOM 609 C GLY A 42 -1.943 2.987 0.022 1.00 0.00 C ATOM 610 O GLY A 42 -1.489 3.325 1.110 1.00 0.00 O ATOM 0 H GLY A 42 -1.998 0.323 1.441 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.058 1.281 -1.312 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.352 1.346 -0.131 1.00 0.00 H new ATOM 614 N THR A 43 -2.202 3.825 -0.989 1.00 0.00 N ATOM 615 CA THR A 43 -2.047 5.261 -0.824 1.00 0.00 C ATOM 616 C THR A 43 -3.436 5.795 -1.119 1.00 0.00 C ATOM 617 O THR A 43 -4.065 5.380 -2.084 1.00 0.00 O ATOM 618 CB THR A 43 -0.975 5.834 -1.762 1.00 0.00 C ATOM 619 OG1 THR A 43 -0.905 5.138 -2.986 1.00 0.00 O ATOM 620 CG2 THR A 43 0.401 5.758 -1.098 1.00 0.00 C ATOM 0 H THR A 43 -2.515 3.532 -1.914 1.00 0.00 H new ATOM 0 HA THR A 43 -1.697 5.545 0.169 1.00 0.00 H new ATOM 0 HB THR A 43 -1.258 6.868 -1.961 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.801 4.837 -3.243 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.153 6.167 -1.772 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.391 6.334 -0.173 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.640 4.718 -0.875 1.00 0.00 H new ATOM 628 N THR A 44 -3.868 6.659 -0.184 1.00 0.00 N ATOM 629 CA THR A 44 -5.231 7.154 -0.175 1.00 0.00 C ATOM 630 C THR A 44 -6.101 6.032 0.439 1.00 0.00 C ATOM 631 O THR A 44 -5.764 4.854 0.439 1.00 0.00 O ATOM 632 CB THR A 44 -5.661 7.736 -1.538 1.00 0.00 C ATOM 633 OG1 THR A 44 -4.599 8.505 -2.080 1.00 0.00 O ATOM 634 CG2 THR A 44 -6.934 8.595 -1.447 1.00 0.00 C ATOM 0 H THR A 44 -3.284 7.021 0.569 1.00 0.00 H new ATOM 0 HA THR A 44 -5.357 8.035 0.454 1.00 0.00 H new ATOM 0 HB THR A 44 -5.893 6.894 -2.190 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.871 8.873 -2.946 1.00 0.00 H new ATOM 0 HG21 THR A 44 -7.187 8.977 -2.436 1.00 0.00 H new ATOM 0 HG22 THR A 44 -7.757 7.987 -1.071 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.761 9.431 -0.769 1.00 0.00 H new ATOM 642 N GLU A 45 -7.172 6.514 1.070 1.00 0.00 N ATOM 643 CA GLU A 45 -8.013 5.706 1.940 1.00 0.00 C ATOM 644 C GLU A 45 -8.770 4.560 1.243 1.00 0.00 C ATOM 645 O GLU A 45 -9.247 3.653 1.917 1.00 0.00 O ATOM 646 CB GLU A 45 -8.985 6.618 2.725 1.00 0.00 C ATOM 647 CG GLU A 45 -8.280 7.741 3.526 1.00 0.00 C ATOM 648 CD GLU A 45 -7.612 8.818 2.648 1.00 0.00 C ATOM 649 OE1 GLU A 45 -8.221 9.235 1.662 1.00 0.00 O ATOM 650 OE2 GLU A 45 -6.467 9.178 2.912 1.00 0.00 O ATOM 0 H GLU A 45 -7.479 7.483 0.988 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.331 5.201 2.624 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -9.689 7.070 2.026 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.568 6.005 3.413 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.010 8.221 4.178 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -7.524 7.293 4.170 1.00 0.00 H new ATOM 657 N ASP A 46 -8.901 4.644 -0.100 1.00 0.00 N ATOM 658 CA ASP A 46 -9.673 3.622 -0.821 1.00 0.00 C ATOM 659 C ASP A 46 -8.854 3.080 -2.000 1.00 0.00 C ATOM 660 O ASP A 46 -8.976 3.524 -3.133 1.00 0.00 O ATOM 661 CB ASP A 46 -11.025 4.223 -1.246 1.00 0.00 C ATOM 662 CG ASP A 46 -12.042 3.121 -1.572 1.00 0.00 C ATOM 663 OD1 ASP A 46 -11.839 2.403 -2.547 1.00 0.00 O ATOM 664 OD2 ASP A 46 -13.020 2.994 -0.831 1.00 0.00 O ATOM 0 H ASP A 46 -8.499 5.379 -0.682 1.00 0.00 H new ATOM 0 HA ASP A 46 -9.883 2.769 -0.176 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -11.413 4.855 -0.447 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -10.884 4.862 -2.118 1.00 0.00 H new ATOM 669 N TYR A 47 -7.991 2.098 -1.669 1.00 0.00 N ATOM 670 CA TYR A 47 -7.110 1.552 -2.713 1.00 0.00 C ATOM 671 C TYR A 47 -7.906 0.973 -3.884 1.00 0.00 C ATOM 672 O TYR A 47 -7.489 1.059 -5.032 1.00 0.00 O ATOM 673 CB TYR A 47 -6.211 0.440 -2.146 1.00 0.00 C ATOM 674 CG TYR A 47 -5.347 -0.146 -3.228 1.00 0.00 C ATOM 675 CD1 TYR A 47 -4.264 0.554 -3.726 1.00 0.00 C ATOM 676 CD2 TYR A 47 -5.635 -1.393 -3.761 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.471 0.003 -4.716 1.00 0.00 C ATOM 678 CE2 TYR A 47 -4.822 -1.963 -4.725 1.00 0.00 C ATOM 679 CZ TYR A 47 -3.729 -1.262 -5.208 1.00 0.00 C ATOM 680 OH TYR A 47 -2.891 -1.793 -6.167 1.00 0.00 O ATOM 0 H TYR A 47 -7.888 1.688 -0.741 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.501 2.383 -3.069 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.584 0.842 -1.350 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.827 -0.342 -1.702 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.036 1.536 -3.340 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.508 -1.928 -3.418 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.639 0.569 -5.110 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.039 -2.952 -5.100 1.00 0.00 H new ATOM 0 HH TYR A 47 -3.201 -2.690 -6.413 1.00 0.00 H new ATOM 690 N ASP A 48 -9.050 0.367 -3.539 1.00 0.00 N ATOM 691 CA ASP A 48 -9.833 -0.267 -4.587 1.00 0.00 C ATOM 692 C ASP A 48 -10.222 0.743 -5.693 1.00 0.00 C ATOM 693 O ASP A 48 -10.131 0.465 -6.882 1.00 0.00 O ATOM 694 CB ASP A 48 -11.071 -0.960 -3.978 1.00 0.00 C ATOM 695 CG ASP A 48 -10.647 -2.075 -3.007 1.00 0.00 C ATOM 696 OD1 ASP A 48 -9.853 -2.927 -3.404 1.00 0.00 O ATOM 697 OD2 ASP A 48 -11.098 -2.090 -1.860 1.00 0.00 O ATOM 0 H ASP A 48 -9.432 0.306 -2.595 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.219 -1.030 -5.065 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.683 -0.227 -3.453 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.688 -1.379 -4.773 1.00 0.00 H new ATOM 702 N ARG A 49 -10.652 1.931 -5.233 1.00 0.00 N ATOM 703 CA ARG A 49 -11.038 2.992 -6.157 1.00 0.00 C ATOM 704 C ARG A 49 -9.804 3.673 -6.797 1.00 0.00 C ATOM 705 O ARG A 49 -9.764 3.880 -8.008 1.00 0.00 O ATOM 706 CB ARG A 49 -11.901 3.994 -5.362 1.00 0.00 C ATOM 707 CG ARG A 49 -12.325 5.307 -6.048 1.00 0.00 C ATOM 708 CD ARG A 49 -12.603 6.438 -4.981 1.00 0.00 C ATOM 709 NE ARG A 49 -11.345 6.865 -4.355 1.00 0.00 N ATOM 710 CZ ARG A 49 -11.297 7.592 -3.216 1.00 0.00 C ATOM 711 NH1 ARG A 49 -12.417 8.020 -2.641 1.00 0.00 N ATOM 712 NH2 ARG A 49 -10.119 7.875 -2.677 1.00 0.00 N ATOM 0 H ARG A 49 -10.737 2.170 -4.245 1.00 0.00 H new ATOM 0 HA ARG A 49 -11.608 2.581 -6.991 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -12.808 3.476 -5.050 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -11.355 4.255 -4.456 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -11.542 5.633 -6.733 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -13.221 5.137 -6.645 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -13.086 7.289 -5.460 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -13.290 6.069 -4.219 1.00 0.00 H new ATOM 0 HE ARG A 49 -10.466 6.601 -4.800 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -13.321 7.800 -3.059 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -12.372 8.568 -1.782 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -9.262 7.545 -3.122 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -10.070 8.423 -1.818 1.00 0.00 H new ATOM 726 N ASP A 50 -8.856 4.050 -5.919 1.00 0.00 N ATOM 727 CA ASP A 50 -7.657 4.815 -6.282 1.00 0.00 C ATOM 728 C ASP A 50 -6.652 4.038 -7.175 1.00 0.00 C ATOM 729 O ASP A 50 -6.234 4.513 -8.223 1.00 0.00 O ATOM 730 CB ASP A 50 -6.984 5.335 -4.988 1.00 0.00 C ATOM 731 CG ASP A 50 -7.914 6.277 -4.199 1.00 0.00 C ATOM 732 OD1 ASP A 50 -8.553 7.136 -4.800 1.00 0.00 O ATOM 733 OD2 ASP A 50 -8.018 6.173 -2.978 1.00 0.00 O ATOM 0 H ASP A 50 -8.906 3.827 -4.925 1.00 0.00 H new ATOM 0 HA ASP A 50 -7.980 5.652 -6.902 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.704 4.490 -4.359 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -6.064 5.862 -5.243 1.00 0.00 H new ATOM 738 N LYS A 51 -6.278 2.839 -6.692 1.00 0.00 N ATOM 739 CA LYS A 51 -5.347 1.909 -7.357 1.00 0.00 C ATOM 740 C LYS A 51 -3.899 2.398 -7.374 1.00 0.00 C ATOM 741 O LYS A 51 -3.122 2.063 -8.263 1.00 0.00 O ATOM 742 CB LYS A 51 -5.752 1.487 -8.775 1.00 0.00 C ATOM 743 CG LYS A 51 -7.244 1.041 -8.823 1.00 0.00 C ATOM 744 CD LYS A 51 -8.009 2.006 -9.716 1.00 0.00 C ATOM 745 CE LYS A 51 -9.474 1.628 -9.941 1.00 0.00 C ATOM 746 NZ LYS A 51 -10.262 2.803 -10.300 1.00 0.00 N ATOM 0 H LYS A 51 -6.625 2.480 -5.803 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.415 1.025 -6.723 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -5.595 2.317 -9.464 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -5.114 0.670 -9.111 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.323 0.025 -9.209 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -7.670 1.035 -7.820 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.966 3.002 -9.275 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -7.508 2.063 -10.682 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.544 0.881 -10.732 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.880 1.174 -9.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -11.234 2.512 -10.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -10.280 3.467 -9.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -9.835 3.268 -11.126 1.00 0.00 H new ATOM 760 N LYS A 52 -3.569 3.198 -6.349 1.00 0.00 N ATOM 761 CA LYS A 52 -2.210 3.698 -6.242 1.00 0.00 C ATOM 762 C LYS A 52 -1.656 3.183 -4.913 1.00 0.00 C ATOM 763 O LYS A 52 -2.360 3.172 -3.905 1.00 0.00 O ATOM 764 CB LYS A 52 -2.197 5.238 -6.328 1.00 0.00 C ATOM 765 CG LYS A 52 -2.866 5.853 -7.587 1.00 0.00 C ATOM 766 CD LYS A 52 -2.299 5.428 -8.956 1.00 0.00 C ATOM 767 CE LYS A 52 -0.774 5.536 -9.027 1.00 0.00 C ATOM 768 NZ LYS A 52 -0.251 6.885 -8.829 1.00 0.00 N ATOM 0 H LYS A 52 -4.206 3.499 -5.611 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.584 3.346 -7.062 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.696 5.636 -5.444 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.161 5.576 -6.289 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -3.926 5.600 -7.566 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -2.796 6.938 -7.513 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.596 4.400 -9.163 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.739 6.050 -9.735 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.341 4.878 -8.274 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.442 5.170 -9.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.788 6.855 -8.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.564 7.497 -9.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.604 7.266 -7.928 1.00 0.00 H new ATOM 782 N TYR A 53 -0.393 2.719 -4.976 1.00 0.00 N ATOM 783 CA TYR A 53 0.241 2.109 -3.824 1.00 0.00 C ATOM 784 C TYR A 53 1.719 2.487 -3.710 1.00 0.00 C ATOM 785 O TYR A 53 2.342 3.095 -4.578 1.00 0.00 O ATOM 786 CB TYR A 53 0.093 0.574 -3.906 1.00 0.00 C ATOM 787 CG TYR A 53 0.947 -0.075 -4.966 1.00 0.00 C ATOM 788 CD1 TYR A 53 0.511 -0.186 -6.280 1.00 0.00 C ATOM 789 CD2 TYR A 53 2.189 -0.600 -4.633 1.00 0.00 C ATOM 790 CE1 TYR A 53 1.279 -0.848 -7.230 1.00 0.00 C ATOM 791 CE2 TYR A 53 2.963 -1.254 -5.574 1.00 0.00 C ATOM 792 CZ TYR A 53 2.505 -1.398 -6.872 1.00 0.00 C ATOM 793 OH TYR A 53 3.277 -2.110 -7.775 1.00 0.00 O ATOM 0 H TYR A 53 0.192 2.761 -5.811 1.00 0.00 H new ATOM 0 HA TYR A 53 -0.259 2.485 -2.931 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.347 0.144 -2.937 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.952 0.331 -4.099 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -0.436 0.247 -6.567 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.556 -0.496 -3.623 1.00 0.00 H new ATOM 0 HE1 TYR A 53 0.924 -0.935 -8.246 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.927 -1.653 -5.295 1.00 0.00 H new ATOM 0 HH TYR A 53 4.224 -2.019 -7.539 1.00 0.00 H new ATOM 803 N GLY A 54 2.215 2.025 -2.554 1.00 0.00 N ATOM 804 CA GLY A 54 3.604 2.171 -2.158 1.00 0.00 C ATOM 805 C GLY A 54 4.104 0.825 -1.606 1.00 0.00 C ATOM 806 O GLY A 54 3.324 -0.110 -1.454 1.00 0.00 O ATOM 0 H GLY A 54 1.646 1.534 -1.864 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.210 2.478 -3.011 1.00 0.00 H new ATOM 0 HA3 GLY A 54 3.701 2.949 -1.401 1.00 0.00 H new ATOM 810 N PHE A 55 5.424 0.754 -1.329 1.00 0.00 N ATOM 811 CA PHE A 55 6.038 -0.469 -0.822 1.00 0.00 C ATOM 812 C PHE A 55 6.174 -0.237 0.682 1.00 0.00 C ATOM 813 O PHE A 55 6.384 0.877 1.144 1.00 0.00 O ATOM 814 CB PHE A 55 7.415 -0.811 -1.437 1.00 0.00 C ATOM 815 CG PHE A 55 7.323 -1.288 -2.867 1.00 0.00 C ATOM 816 CD1 PHE A 55 6.755 -0.490 -3.848 1.00 0.00 C ATOM 817 CD2 PHE A 55 7.817 -2.536 -3.239 1.00 0.00 C ATOM 818 CE1 PHE A 55 6.673 -0.911 -5.166 1.00 0.00 C ATOM 819 CE2 PHE A 55 7.737 -2.966 -4.557 1.00 0.00 C ATOM 820 CZ PHE A 55 7.164 -2.156 -5.525 1.00 0.00 C ATOM 0 H PHE A 55 6.073 1.531 -1.451 1.00 0.00 H new ATOM 0 HA PHE A 55 5.417 -1.324 -1.088 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.054 0.071 -1.395 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.895 -1.582 -0.833 1.00 0.00 H new ATOM 0 HD1 PHE A 55 6.368 0.482 -3.579 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.267 -3.176 -2.495 1.00 0.00 H new ATOM 0 HE1 PHE A 55 6.227 -0.270 -5.912 1.00 0.00 H new ATOM 0 HE2 PHE A 55 8.123 -3.937 -4.829 1.00 0.00 H new ATOM 0 HZ PHE A 55 7.101 -2.492 -6.549 1.00 0.00 H new ATOM 830 N CYS A 56 5.958 -1.345 1.398 1.00 0.00 N ATOM 831 CA CYS A 56 5.896 -1.300 2.864 1.00 0.00 C ATOM 832 C CYS A 56 6.970 -2.287 3.348 1.00 0.00 C ATOM 833 O CYS A 56 7.279 -3.240 2.641 1.00 0.00 O ATOM 834 CB CYS A 56 4.479 -1.828 3.216 1.00 0.00 C ATOM 835 SG CYS A 56 3.750 -1.194 4.744 1.00 0.00 S ATOM 0 H CYS A 56 5.825 -2.272 0.994 1.00 0.00 H new ATOM 0 HA CYS A 56 6.062 -0.318 3.307 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.809 -1.588 2.391 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.525 -2.915 3.283 1.00 0.00 H new ATOM 840 N PRO A 57 7.565 -2.035 4.544 1.00 0.00 N ATOM 841 CA PRO A 57 8.645 -2.905 5.011 1.00 0.00 C ATOM 842 C PRO A 57 8.080 -4.211 5.617 1.00 0.00 C ATOM 843 O PRO A 57 6.952 -4.609 5.356 1.00 0.00 O ATOM 844 CB PRO A 57 9.339 -2.013 6.059 1.00 0.00 C ATOM 845 CG PRO A 57 8.212 -1.145 6.623 1.00 0.00 C ATOM 846 CD PRO A 57 7.287 -0.897 5.429 1.00 0.00 C ATOM 0 HA PRO A 57 9.323 -3.247 4.229 1.00 0.00 H new ATOM 0 HB2 PRO A 57 9.810 -2.610 6.840 1.00 0.00 H new ATOM 0 HB3 PRO A 57 10.122 -1.404 5.607 1.00 0.00 H new ATOM 0 HG2 PRO A 57 7.688 -1.652 7.433 1.00 0.00 H new ATOM 0 HG3 PRO A 57 8.596 -0.209 7.029 1.00 0.00 H new ATOM 0 HD2 PRO A 57 6.240 -0.868 5.731 1.00 0.00 H new ATOM 0 HD3 PRO A 57 7.505 0.054 4.942 1.00 0.00 H new ATOM 854 N GLU A 58 8.947 -4.807 6.463 1.00 0.00 N ATOM 855 CA GLU A 58 8.682 -6.012 7.240 1.00 0.00 C ATOM 856 C GLU A 58 9.977 -6.359 7.988 1.00 0.00 C ATOM 857 O GLU A 58 10.031 -6.469 9.204 1.00 0.00 O ATOM 858 CB GLU A 58 8.230 -7.206 6.371 1.00 0.00 C ATOM 859 CG GLU A 58 7.544 -8.309 7.201 1.00 0.00 C ATOM 860 CD GLU A 58 6.119 -7.939 7.656 1.00 0.00 C ATOM 861 OE1 GLU A 58 5.725 -6.778 7.561 1.00 0.00 O ATOM 862 OE2 GLU A 58 5.367 -8.824 8.047 1.00 0.00 O ATOM 0 H GLU A 58 9.885 -4.438 6.622 1.00 0.00 H new ATOM 0 HA GLU A 58 7.857 -5.817 7.925 1.00 0.00 H new ATOM 0 HB2 GLU A 58 7.543 -6.853 5.602 1.00 0.00 H new ATOM 0 HB3 GLU A 58 9.095 -7.626 5.857 1.00 0.00 H new ATOM 0 HG2 GLU A 58 7.502 -9.224 6.610 1.00 0.00 H new ATOM 0 HG3 GLU A 58 8.153 -8.524 8.079 1.00 0.00 H new ATOM 869 N THR A 59 11.022 -6.477 7.146 1.00 0.00 N ATOM 870 CA THR A 59 12.384 -6.800 7.555 1.00 0.00 C ATOM 871 C THR A 59 12.476 -8.289 7.947 1.00 0.00 C ATOM 872 O THR A 59 12.139 -9.151 7.144 1.00 0.00 O ATOM 873 CB THR A 59 12.989 -5.778 8.552 1.00 0.00 C ATOM 874 OG1 THR A 59 12.519 -5.897 9.876 1.00 0.00 O ATOM 875 CG2 THR A 59 12.812 -4.327 8.081 1.00 0.00 C ATOM 0 H THR A 59 10.930 -6.345 6.139 1.00 0.00 H new ATOM 0 HA THR A 59 13.053 -6.683 6.703 1.00 0.00 H new ATOM 0 HB THR A 59 14.049 -6.032 8.565 1.00 0.00 H new ATOM 0 HG1 THR A 59 11.590 -6.210 9.867 1.00 0.00 H new ATOM 0 HG21 THR A 59 13.252 -3.650 8.813 1.00 0.00 H new ATOM 0 HG22 THR A 59 13.308 -4.193 7.120 1.00 0.00 H new ATOM 0 HG23 THR A 59 11.750 -4.106 7.975 1.00 0.00 H new ATOM 883 N ALA A 60 12.950 -8.542 9.179 1.00 0.00 N ATOM 884 CA ALA A 60 13.110 -9.898 9.682 1.00 0.00 C ATOM 885 C ALA A 60 13.410 -9.819 11.187 1.00 0.00 C ATOM 886 O ALA A 60 13.102 -10.771 11.902 1.00 0.00 O ATOM 887 CB ALA A 60 14.263 -10.613 8.961 1.00 0.00 C ATOM 888 OXT ALA A 60 13.950 -8.802 11.624 1.00 0.00 O ATOM 0 H ALA A 60 13.227 -7.816 9.839 1.00 0.00 H new ATOM 0 HA ALA A 60 12.196 -10.464 9.502 1.00 0.00 H new ATOM 0 HB1 ALA A 60 14.365 -11.625 9.353 1.00 0.00 H new ATOM 0 HB2 ALA A 60 14.052 -10.657 7.892 1.00 0.00 H new ATOM 0 HB3 ALA A 60 15.191 -10.065 9.126 1.00 0.00 H new TER 894 ALA A 60