USER MOD reduce.3.24.130724 H: found=0, std=0, add=404, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 404 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 VAL N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc=-0.00689 X(o=-0.0069,f=0) USER MOD Single : A 6 ASN : amide:sc= -0.0197 X(o=-0.02,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 23 MET CE :methyl 158:sc= 0 (180deg=-0.0208) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -149:sc= 1.3 (180deg=1) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -0.234 X(o=-0.23,f=0) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 5.584 19.427 6.924 1.00 0.00 N ATOM 2 CA VAL A 1 4.792 18.389 7.622 1.00 0.00 C ATOM 3 C VAL A 1 3.349 18.729 7.773 1.00 0.00 C ATOM 4 O VAL A 1 2.969 19.898 7.721 1.00 0.00 O ATOM 5 CB VAL A 1 5.464 18.005 8.906 1.00 0.00 C ATOM 6 CG1 VAL A 1 5.082 18.911 10.089 1.00 0.00 C ATOM 7 CG2 VAL A 1 5.190 16.537 9.277 1.00 0.00 C ATOM 0 H1 VAL A 1 6.576 19.120 6.857 1.00 0.00 H new ATOM 0 H2 VAL A 1 5.201 19.572 5.968 1.00 0.00 H new ATOM 0 H3 VAL A 1 5.533 20.319 7.456 1.00 0.00 H new ATOM 0 HA VAL A 1 4.773 17.506 6.984 1.00 0.00 H new ATOM 0 HB VAL A 1 6.530 18.138 8.719 1.00 0.00 H new ATOM 0 HG11 VAL A 1 5.603 18.577 10.986 1.00 0.00 H new ATOM 0 HG12 VAL A 1 5.366 19.940 9.866 1.00 0.00 H new ATOM 0 HG13 VAL A 1 4.006 18.859 10.254 1.00 0.00 H new ATOM 0 HG21 VAL A 1 5.694 16.298 10.213 1.00 0.00 H new ATOM 0 HG22 VAL A 1 4.117 16.385 9.394 1.00 0.00 H new ATOM 0 HG23 VAL A 1 5.564 15.886 8.487 1.00 0.00 H new ATOM 19 N VAL A 2 2.459 17.730 7.907 1.00 0.00 N ATOM 20 CA VAL A 2 1.050 17.917 8.065 1.00 0.00 C ATOM 21 C VAL A 2 0.582 16.895 9.041 1.00 0.00 C ATOM 22 O VAL A 2 1.299 15.929 9.301 1.00 0.00 O ATOM 23 CB VAL A 2 0.353 17.832 6.739 1.00 0.00 C ATOM 24 CG1 VAL A 2 0.356 16.401 6.175 1.00 0.00 C ATOM 25 CG2 VAL A 2 -1.062 18.432 6.774 1.00 0.00 C ATOM 0 H VAL A 2 2.734 16.748 7.905 1.00 0.00 H new ATOM 0 HA VAL A 2 0.816 18.910 8.450 1.00 0.00 H new ATOM 0 HB VAL A 2 0.932 18.448 6.051 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -0.159 16.387 5.215 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.384 16.065 6.040 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -0.155 15.735 6.870 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.519 18.343 5.788 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.667 17.895 7.504 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -1.004 19.484 7.054 1.00 0.00 H new ATOM 35 N SER A 3 -0.614 17.036 9.641 1.00 0.00 N ATOM 36 CA SER A 3 -1.199 16.069 10.516 1.00 0.00 C ATOM 37 C SER A 3 -2.467 15.516 9.962 1.00 0.00 C ATOM 38 O SER A 3 -3.373 15.121 10.696 1.00 0.00 O ATOM 39 CB SER A 3 -1.422 16.599 11.943 1.00 0.00 C ATOM 40 OG SER A 3 -2.087 17.853 11.970 1.00 0.00 O ATOM 0 H SER A 3 -1.199 17.861 9.510 1.00 0.00 H new ATOM 0 HA SER A 3 -0.470 15.261 10.586 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.006 15.872 12.508 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.459 16.694 12.444 1.00 0.00 H new ATOM 0 HG SER A 3 -2.204 18.141 12.899 1.00 0.00 H new ATOM 46 N HIS A 4 -2.585 15.419 8.626 1.00 0.00 N ATOM 47 CA HIS A 4 -3.671 14.765 7.965 1.00 0.00 C ATOM 48 C HIS A 4 -3.203 13.501 7.329 1.00 0.00 C ATOM 49 O HIS A 4 -2.056 13.376 6.902 1.00 0.00 O ATOM 50 CB HIS A 4 -4.306 15.607 6.847 1.00 0.00 C ATOM 51 CG HIS A 4 -5.077 16.803 7.320 1.00 0.00 C ATOM 52 ND1 HIS A 4 -6.078 17.345 6.557 1.00 0.00 N ATOM 53 CD2 HIS A 4 -4.965 17.588 8.425 1.00 0.00 C ATOM 54 CE1 HIS A 4 -6.555 18.415 7.165 1.00 0.00 C ATOM 55 NE2 HIS A 4 -5.899 18.582 8.298 1.00 0.00 N ATOM 0 H HIS A 4 -1.898 15.811 7.982 1.00 0.00 H new ATOM 0 HA HIS A 4 -4.414 14.588 8.743 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -3.518 15.944 6.173 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -4.972 14.970 6.265 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.274 17.454 9.244 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.349 19.048 6.797 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.061 19.331 8.971 1.00 0.00 H new ATOM 64 N PHE A 5 -4.112 12.516 7.203 1.00 0.00 N ATOM 65 CA PHE A 5 -3.912 11.335 6.423 1.00 0.00 C ATOM 66 C PHE A 5 -4.577 11.509 5.101 1.00 0.00 C ATOM 67 O PHE A 5 -5.610 12.166 4.981 1.00 0.00 O ATOM 68 CB PHE A 5 -4.490 10.087 7.111 1.00 0.00 C ATOM 69 CG PHE A 5 -3.508 9.562 8.101 1.00 0.00 C ATOM 70 CD1 PHE A 5 -3.443 10.048 9.386 1.00 0.00 C ATOM 71 CD2 PHE A 5 -2.620 8.590 7.704 1.00 0.00 C ATOM 72 CE1 PHE A 5 -2.492 9.579 10.261 1.00 0.00 C ATOM 73 CE2 PHE A 5 -1.669 8.113 8.575 1.00 0.00 C ATOM 74 CZ PHE A 5 -1.606 8.609 9.856 1.00 0.00 C ATOM 0 H PHE A 5 -5.022 12.545 7.663 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.838 11.188 6.305 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -5.427 10.335 7.610 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.717 9.322 6.368 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.144 10.803 9.710 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.670 8.198 6.699 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.441 9.972 11.266 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.974 7.351 8.254 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.861 8.237 10.544 1.00 0.00 H new ATOM 84 N ASN A 6 -3.990 10.924 4.041 1.00 0.00 N ATOM 85 CA ASN A 6 -4.566 10.893 2.732 1.00 0.00 C ATOM 86 C ASN A 6 -4.342 9.563 2.099 1.00 0.00 C ATOM 87 O ASN A 6 -3.218 9.080 1.971 1.00 0.00 O ATOM 88 CB ASN A 6 -3.989 11.970 1.798 1.00 0.00 C ATOM 89 CG ASN A 6 -4.536 13.349 2.135 1.00 0.00 C ATOM 90 OD1 ASN A 6 -3.810 14.251 2.553 1.00 0.00 O ATOM 91 ND2 ASN A 6 -5.865 13.531 1.910 1.00 0.00 N ATOM 0 H ASN A 6 -3.085 10.457 4.097 1.00 0.00 H new ATOM 0 HA ASN A 6 -5.630 11.089 2.866 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.902 11.979 1.878 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -4.230 11.724 0.764 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -6.293 14.440 2.088 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -6.434 12.759 1.563 1.00 0.00 H new ATOM 98 N ASP A 7 -5.447 8.959 1.628 1.00 0.00 N ATOM 99 CA ASP A 7 -5.486 7.979 0.586 1.00 0.00 C ATOM 100 C ASP A 7 -5.462 8.740 -0.695 1.00 0.00 C ATOM 101 O ASP A 7 -6.125 9.772 -0.782 1.00 0.00 O ATOM 102 CB ASP A 7 -6.815 7.223 0.753 1.00 0.00 C ATOM 103 CG ASP A 7 -7.078 6.116 -0.257 1.00 0.00 C ATOM 104 OD1 ASP A 7 -6.578 4.976 -0.063 1.00 0.00 O ATOM 105 OD2 ASP A 7 -7.876 6.344 -1.204 1.00 0.00 O ATOM 0 H ASP A 7 -6.374 9.169 1.999 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.659 7.269 0.609 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -6.842 6.791 1.753 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -7.631 7.943 0.695 1.00 0.00 H new ATOM 110 N CYS A 8 -4.691 8.297 -1.705 1.00 0.00 N ATOM 111 CA CYS A 8 -4.463 8.978 -2.941 1.00 0.00 C ATOM 112 C CYS A 8 -5.686 9.293 -3.732 1.00 0.00 C ATOM 113 O CYS A 8 -6.269 8.352 -4.268 1.00 0.00 O ATOM 114 CB CYS A 8 -3.520 8.151 -3.830 1.00 0.00 C ATOM 115 SG CYS A 8 -1.894 7.909 -3.059 1.00 0.00 S ATOM 0 H CYS A 8 -4.196 7.407 -1.654 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.026 9.933 -2.650 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.972 7.180 -4.034 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.395 8.652 -4.790 1.00 0.00 H new ATOM 120 N PRO A 9 -6.170 10.494 -3.856 1.00 0.00 N ATOM 121 CA PRO A 9 -7.474 10.722 -4.406 1.00 0.00 C ATOM 122 C PRO A 9 -7.471 10.887 -5.888 1.00 0.00 C ATOM 123 O PRO A 9 -8.132 10.124 -6.592 1.00 0.00 O ATOM 124 CB PRO A 9 -7.975 11.966 -3.677 1.00 0.00 C ATOM 125 CG PRO A 9 -6.713 12.770 -3.323 1.00 0.00 C ATOM 126 CD PRO A 9 -5.623 11.689 -3.233 1.00 0.00 C ATOM 0 HA PRO A 9 -8.128 9.863 -4.257 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -8.647 12.547 -4.309 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.534 11.697 -2.780 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.481 13.513 -4.086 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.828 13.306 -2.381 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.715 12.011 -3.743 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.354 11.496 -2.195 1.00 0.00 H new ATOM 134 N LEU A 10 -6.771 11.905 -6.419 1.00 0.00 N ATOM 135 CA LEU A 10 -6.711 12.237 -7.809 1.00 0.00 C ATOM 136 C LEU A 10 -5.918 11.278 -8.628 1.00 0.00 C ATOM 137 O LEU A 10 -6.290 10.932 -9.748 1.00 0.00 O ATOM 138 CB LEU A 10 -6.270 13.690 -8.050 1.00 0.00 C ATOM 139 CG LEU A 10 -4.799 14.080 -7.824 1.00 0.00 C ATOM 140 CD1 LEU A 10 -4.562 15.515 -8.324 1.00 0.00 C ATOM 141 CD2 LEU A 10 -4.336 13.977 -6.361 1.00 0.00 C ATOM 0 H LEU A 10 -6.213 12.535 -5.842 1.00 0.00 H new ATOM 0 HA LEU A 10 -7.739 12.145 -8.160 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -6.520 13.941 -9.081 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -6.880 14.327 -7.409 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.209 13.358 -8.389 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.519 15.789 -8.163 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.792 15.572 -9.388 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.207 16.202 -7.776 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.288 14.269 -6.289 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.940 14.639 -5.741 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.451 12.950 -6.015 1.00 0.00 H new ATOM 153 N SER A 11 -4.780 10.801 -8.091 1.00 0.00 N ATOM 154 CA SER A 11 -3.924 9.862 -8.747 1.00 0.00 C ATOM 155 C SER A 11 -4.441 8.469 -8.631 1.00 0.00 C ATOM 156 O SER A 11 -5.192 8.133 -7.716 1.00 0.00 O ATOM 157 CB SER A 11 -2.493 9.915 -8.187 1.00 0.00 C ATOM 158 OG SER A 11 -1.573 9.206 -9.005 1.00 0.00 O ATOM 0 H SER A 11 -4.445 11.079 -7.169 1.00 0.00 H new ATOM 0 HA SER A 11 -3.907 10.146 -9.799 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.176 10.954 -8.102 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.482 9.495 -7.181 1.00 0.00 H new ATOM 0 HG SER A 11 -0.676 9.266 -8.616 1.00 0.00 H new ATOM 164 N HIS A 12 -4.051 7.589 -9.570 1.00 0.00 N ATOM 165 CA HIS A 12 -4.377 6.198 -9.504 1.00 0.00 C ATOM 166 C HIS A 12 -3.143 5.369 -9.422 1.00 0.00 C ATOM 167 O HIS A 12 -2.064 5.749 -9.876 1.00 0.00 O ATOM 168 CB HIS A 12 -5.259 5.732 -10.676 1.00 0.00 C ATOM 169 CG HIS A 12 -6.631 6.325 -10.558 1.00 0.00 C ATOM 170 ND1 HIS A 12 -6.978 7.531 -11.108 1.00 0.00 N ATOM 171 CD2 HIS A 12 -7.699 5.901 -9.830 1.00 0.00 C ATOM 172 CE1 HIS A 12 -8.202 7.836 -10.722 1.00 0.00 C ATOM 173 NE2 HIS A 12 -8.666 6.863 -9.960 1.00 0.00 N ATOM 0 H HIS A 12 -3.500 7.847 -10.389 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.962 6.061 -8.594 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.806 6.029 -11.622 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -5.324 4.644 -10.682 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -7.771 4.986 -9.261 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -8.738 8.736 -10.986 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -9.594 6.832 -9.537 1.00 0.00 H new ATOM 182 N ASP A 13 -3.278 4.175 -8.815 1.00 0.00 N ATOM 183 CA ASP A 13 -2.203 3.268 -8.562 1.00 0.00 C ATOM 184 C ASP A 13 -1.859 2.487 -9.784 1.00 0.00 C ATOM 185 O ASP A 13 -2.601 2.429 -10.762 1.00 0.00 O ATOM 186 CB ASP A 13 -2.577 2.377 -7.366 1.00 0.00 C ATOM 187 CG ASP A 13 -1.387 1.843 -6.583 1.00 0.00 C ATOM 188 OD1 ASP A 13 -0.216 1.994 -7.026 1.00 0.00 O ATOM 189 OD2 ASP A 13 -1.661 1.263 -5.500 1.00 0.00 O ATOM 0 H ASP A 13 -4.179 3.827 -8.486 1.00 0.00 H new ATOM 0 HA ASP A 13 -1.300 3.821 -8.303 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -3.215 2.946 -6.690 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.167 1.534 -7.727 1.00 0.00 H new ATOM 194 N GLY A 14 -0.652 1.892 -9.796 1.00 0.00 N ATOM 195 CA GLY A 14 -0.080 1.283 -10.956 1.00 0.00 C ATOM 196 C GLY A 14 0.931 0.265 -10.558 1.00 0.00 C ATOM 197 O GLY A 14 0.856 -0.890 -10.975 1.00 0.00 O ATOM 0 H GLY A 14 -0.055 1.833 -8.971 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.863 0.815 -11.553 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.386 2.044 -11.582 1.00 0.00 H new ATOM 201 N TYR A 15 1.921 0.650 -9.732 1.00 0.00 N ATOM 202 CA TYR A 15 3.001 -0.209 -9.360 1.00 0.00 C ATOM 203 C TYR A 15 2.699 -1.085 -8.192 1.00 0.00 C ATOM 204 O TYR A 15 3.275 -2.165 -8.070 1.00 0.00 O ATOM 205 CB TYR A 15 4.281 0.612 -9.133 1.00 0.00 C ATOM 206 CG TYR A 15 5.521 -0.213 -9.188 1.00 0.00 C ATOM 207 CD1 TYR A 15 5.812 -0.963 -10.303 1.00 0.00 C ATOM 208 CD2 TYR A 15 6.395 -0.232 -8.125 1.00 0.00 C ATOM 209 CE1 TYR A 15 6.950 -1.733 -10.351 1.00 0.00 C ATOM 210 CE2 TYR A 15 7.541 -0.990 -8.172 1.00 0.00 C ATOM 211 CZ TYR A 15 7.822 -1.742 -9.288 1.00 0.00 C ATOM 212 OH TYR A 15 9.020 -2.485 -9.368 1.00 0.00 O ATOM 0 H TYR A 15 1.971 1.579 -9.314 1.00 0.00 H new ATOM 0 HA TYR A 15 3.158 -0.891 -10.196 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.340 1.397 -9.886 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.222 1.105 -8.163 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.141 -0.947 -11.149 1.00 0.00 H new ATOM 0 HD2 TYR A 15 6.178 0.355 -7.245 1.00 0.00 H new ATOM 0 HE1 TYR A 15 7.159 -2.332 -11.225 1.00 0.00 H new ATOM 0 HE2 TYR A 15 8.220 -0.995 -7.332 1.00 0.00 H new ATOM 0 HH TYR A 15 9.524 -2.384 -8.533 1.00 0.00 H new ATOM 222 N CYS A 16 1.794 -0.708 -7.271 1.00 0.00 N ATOM 223 CA CYS A 16 1.426 -1.556 -6.181 1.00 0.00 C ATOM 224 C CYS A 16 0.266 -2.409 -6.568 1.00 0.00 C ATOM 225 O CYS A 16 -0.619 -1.971 -7.300 1.00 0.00 O ATOM 226 CB CYS A 16 1.110 -0.712 -4.935 1.00 0.00 C ATOM 227 SG CYS A 16 1.336 -1.555 -3.343 1.00 0.00 S ATOM 0 H CYS A 16 1.314 0.192 -7.283 1.00 0.00 H new ATOM 0 HA CYS A 16 2.262 -2.212 -5.937 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.742 0.176 -4.949 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.077 -0.370 -5.002 1.00 0.00 H new ATOM 232 N LEU A 17 0.225 -3.681 -6.137 1.00 0.00 N ATOM 233 CA LEU A 17 -0.770 -4.614 -6.567 1.00 0.00 C ATOM 234 C LEU A 17 -1.607 -5.123 -5.443 1.00 0.00 C ATOM 235 O LEU A 17 -1.317 -4.939 -4.262 1.00 0.00 O ATOM 236 CB LEU A 17 -0.161 -5.782 -7.359 1.00 0.00 C ATOM 237 CG LEU A 17 -0.130 -5.566 -8.882 1.00 0.00 C ATOM 238 CD1 LEU A 17 0.950 -4.573 -9.341 1.00 0.00 C ATOM 239 CD2 LEU A 17 0.056 -6.904 -9.617 1.00 0.00 C ATOM 0 H LEU A 17 0.897 -4.071 -5.476 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.427 -4.058 -7.235 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.856 -5.953 -7.007 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.729 -6.687 -7.144 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.095 -5.128 -9.138 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.913 -4.471 -10.426 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.772 -3.602 -8.879 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.932 -4.941 -9.045 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.075 -6.729 -10.693 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.995 -7.362 -9.307 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.771 -7.571 -9.373 1.00 0.00 H new ATOM 251 N HIS A 18 -2.721 -5.784 -5.807 1.00 0.00 N ATOM 252 CA HIS A 18 -3.727 -6.353 -4.966 1.00 0.00 C ATOM 253 C HIS A 18 -4.345 -5.402 -3.998 1.00 0.00 C ATOM 254 O HIS A 18 -4.447 -5.687 -2.806 1.00 0.00 O ATOM 255 CB HIS A 18 -3.277 -7.666 -4.306 1.00 0.00 C ATOM 256 CG HIS A 18 -4.386 -8.618 -3.966 1.00 0.00 C ATOM 257 ND1 HIS A 18 -4.967 -8.704 -2.729 1.00 0.00 N ATOM 258 CD2 HIS A 18 -5.024 -9.524 -4.755 1.00 0.00 C ATOM 259 CE1 HIS A 18 -5.922 -9.615 -2.763 1.00 0.00 C ATOM 260 NE2 HIS A 18 -5.972 -10.133 -3.976 1.00 0.00 N ATOM 0 H HIS A 18 -2.936 -5.933 -6.793 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.538 -6.606 -5.649 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.578 -8.170 -4.974 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -2.731 -7.428 -3.393 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.822 -9.725 -5.797 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -6.558 -9.891 -1.935 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -6.611 -10.866 -4.283 1.00 0.00 H new ATOM 269 N ASP A 19 -4.784 -4.226 -4.480 1.00 0.00 N ATOM 270 CA ASP A 19 -5.411 -3.181 -3.732 1.00 0.00 C ATOM 271 C ASP A 19 -4.586 -2.665 -2.603 1.00 0.00 C ATOM 272 O ASP A 19 -4.928 -2.794 -1.429 1.00 0.00 O ATOM 273 CB ASP A 19 -6.838 -3.535 -3.280 1.00 0.00 C ATOM 274 CG ASP A 19 -7.788 -3.828 -4.432 1.00 0.00 C ATOM 275 OD1 ASP A 19 -7.445 -3.605 -5.623 1.00 0.00 O ATOM 276 OD2 ASP A 19 -8.928 -4.280 -4.143 1.00 0.00 O ATOM 0 H ASP A 19 -4.693 -3.989 -5.468 1.00 0.00 H new ATOM 0 HA ASP A 19 -5.497 -2.357 -4.440 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -6.797 -4.405 -2.624 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -7.239 -2.710 -2.691 1.00 0.00 H new ATOM 281 N GLY A 20 -3.439 -2.037 -2.921 1.00 0.00 N ATOM 282 CA GLY A 20 -2.528 -1.505 -1.955 1.00 0.00 C ATOM 283 C GLY A 20 -2.958 -0.179 -1.429 1.00 0.00 C ATOM 284 O GLY A 20 -3.706 0.553 -2.074 1.00 0.00 O ATOM 0 H GLY A 20 -3.136 -1.895 -3.884 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.433 -2.207 -1.126 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -1.541 -1.409 -2.407 1.00 0.00 H new ATOM 288 N VAL A 21 -2.494 0.199 -0.224 1.00 0.00 N ATOM 289 CA VAL A 21 -2.835 1.452 0.376 1.00 0.00 C ATOM 290 C VAL A 21 -1.868 2.495 -0.067 1.00 0.00 C ATOM 291 O VAL A 21 -0.701 2.480 0.322 1.00 0.00 O ATOM 292 CB VAL A 21 -2.890 1.388 1.874 1.00 0.00 C ATOM 293 CG1 VAL A 21 -3.390 2.726 2.447 1.00 0.00 C ATOM 294 CG2 VAL A 21 -3.848 0.262 2.298 1.00 0.00 C ATOM 0 H VAL A 21 -1.871 -0.376 0.344 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.840 1.710 0.043 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.890 1.190 2.259 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.425 2.666 3.535 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.711 3.525 2.150 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.388 2.936 2.063 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.891 0.212 3.386 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.844 0.464 1.904 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.489 -0.689 1.905 1.00 0.00 H new ATOM 304 N CYS A 22 -2.316 3.429 -0.925 1.00 0.00 N ATOM 305 CA CYS A 22 -1.528 4.480 -1.490 1.00 0.00 C ATOM 306 C CYS A 22 -1.518 5.665 -0.586 1.00 0.00 C ATOM 307 O CYS A 22 -2.546 6.305 -0.371 1.00 0.00 O ATOM 308 CB CYS A 22 -2.096 4.870 -2.865 1.00 0.00 C ATOM 309 SG CYS A 22 -1.216 6.149 -3.806 1.00 0.00 S ATOM 0 H CYS A 22 -3.285 3.451 -1.242 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.503 4.128 -1.611 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.138 3.970 -3.479 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.123 5.206 -2.721 1.00 0.00 H new ATOM 314 N MET A 23 -0.342 6.016 -0.036 1.00 0.00 N ATOM 315 CA MET A 23 -0.157 7.214 0.723 1.00 0.00 C ATOM 316 C MET A 23 0.939 8.037 0.142 1.00 0.00 C ATOM 317 O MET A 23 2.123 7.855 0.425 1.00 0.00 O ATOM 318 CB MET A 23 0.159 6.941 2.202 1.00 0.00 C ATOM 319 CG MET A 23 -0.982 6.260 2.962 1.00 0.00 C ATOM 320 SD MET A 23 -0.630 6.012 4.728 1.00 0.00 S ATOM 321 CE MET A 23 -2.281 5.384 5.145 1.00 0.00 C ATOM 0 H MET A 23 0.503 5.452 -0.121 1.00 0.00 H new ATOM 0 HA MET A 23 -1.103 7.753 0.675 1.00 0.00 H new ATOM 0 HB2 MET A 23 1.049 6.315 2.264 1.00 0.00 H new ATOM 0 HB3 MET A 23 0.398 7.884 2.693 1.00 0.00 H new ATOM 0 HG2 MET A 23 -1.885 6.861 2.861 1.00 0.00 H new ATOM 0 HG3 MET A 23 -1.189 5.294 2.502 1.00 0.00 H new ATOM 0 HE1 MET A 23 -2.227 4.800 6.064 1.00 0.00 H new ATOM 0 HE2 MET A 23 -2.964 6.222 5.287 1.00 0.00 H new ATOM 0 HE3 MET A 23 -2.646 4.753 4.335 1.00 0.00 H new ATOM 331 N TYR A 24 0.565 9.029 -0.687 1.00 0.00 N ATOM 332 CA TYR A 24 1.415 10.092 -1.122 1.00 0.00 C ATOM 333 C TYR A 24 1.096 11.263 -0.256 1.00 0.00 C ATOM 334 O TYR A 24 -0.009 11.802 -0.285 1.00 0.00 O ATOM 335 CB TYR A 24 1.216 10.435 -2.607 1.00 0.00 C ATOM 336 CG TYR A 24 1.861 11.691 -3.083 1.00 0.00 C ATOM 337 CD1 TYR A 24 3.126 12.088 -2.718 1.00 0.00 C ATOM 338 CD2 TYR A 24 1.121 12.499 -3.912 1.00 0.00 C ATOM 339 CE1 TYR A 24 3.623 13.302 -3.132 1.00 0.00 C ATOM 340 CE2 TYR A 24 1.618 13.711 -4.334 1.00 0.00 C ATOM 341 CZ TYR A 24 2.868 14.122 -3.935 1.00 0.00 C ATOM 342 OH TYR A 24 3.332 15.381 -4.372 1.00 0.00 O ATOM 0 H TYR A 24 -0.377 9.091 -1.072 1.00 0.00 H new ATOM 0 HA TYR A 24 2.460 9.797 -1.032 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.597 9.606 -3.204 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.146 10.504 -2.803 1.00 0.00 H new ATOM 0 HD1 TYR A 24 3.734 11.442 -2.102 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.141 12.180 -4.235 1.00 0.00 H new ATOM 0 HE1 TYR A 24 4.611 13.612 -2.824 1.00 0.00 H new ATOM 0 HE2 TYR A 24 1.025 14.341 -4.980 1.00 0.00 H new ATOM 0 HH TYR A 24 2.649 15.805 -4.932 1.00 0.00 H new ATOM 352 N ILE A 25 2.088 11.715 0.532 1.00 0.00 N ATOM 353 CA ILE A 25 1.921 12.827 1.416 1.00 0.00 C ATOM 354 C ILE A 25 2.587 14.000 0.783 1.00 0.00 C ATOM 355 O ILE A 25 3.813 14.074 0.711 1.00 0.00 O ATOM 356 CB ILE A 25 2.514 12.589 2.773 1.00 0.00 C ATOM 357 CG1 ILE A 25 2.141 11.183 3.273 1.00 0.00 C ATOM 358 CG2 ILE A 25 1.940 13.698 3.670 1.00 0.00 C ATOM 359 CD1 ILE A 25 2.550 10.978 4.731 1.00 0.00 C ATOM 0 H ILE A 25 3.020 11.302 0.556 1.00 0.00 H new ATOM 0 HA ILE A 25 0.855 12.993 1.570 1.00 0.00 H new ATOM 0 HB ILE A 25 3.603 12.626 2.769 1.00 0.00 H new ATOM 0 HG12 ILE A 25 1.066 11.033 3.171 1.00 0.00 H new ATOM 0 HG13 ILE A 25 2.628 10.433 2.649 1.00 0.00 H new ATOM 0 HG21 ILE A 25 2.331 13.587 4.681 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.228 14.672 3.274 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.853 13.622 3.691 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.271 9.974 5.050 1.00 0.00 H new ATOM 0 HD12 ILE A 25 3.629 11.102 4.827 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.043 11.712 5.358 1.00 0.00 H new ATOM 371 N GLU A 26 1.801 14.974 0.291 1.00 0.00 N ATOM 372 CA GLU A 26 2.275 16.102 -0.448 1.00 0.00 C ATOM 373 C GLU A 26 3.164 16.990 0.353 1.00 0.00 C ATOM 374 O GLU A 26 4.203 17.443 -0.122 1.00 0.00 O ATOM 375 CB GLU A 26 1.067 16.870 -1.011 1.00 0.00 C ATOM 376 CG GLU A 26 1.429 18.009 -1.967 1.00 0.00 C ATOM 377 CD GLU A 26 0.207 18.645 -2.612 1.00 0.00 C ATOM 378 OE1 GLU A 26 -0.925 18.111 -2.472 1.00 0.00 O ATOM 379 OE2 GLU A 26 0.367 19.708 -3.269 1.00 0.00 O ATOM 0 H GLU A 26 0.788 14.975 0.414 1.00 0.00 H new ATOM 0 HA GLU A 26 2.894 15.738 -1.268 1.00 0.00 H new ATOM 0 HB2 GLU A 26 0.417 16.168 -1.533 1.00 0.00 H new ATOM 0 HB3 GLU A 26 0.493 17.279 -0.180 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.986 18.772 -1.423 1.00 0.00 H new ATOM 0 HG3 GLU A 26 2.089 17.628 -2.746 1.00 0.00 H new ATOM 386 N ALA A 27 2.823 17.197 1.638 1.00 0.00 N ATOM 387 CA ALA A 27 3.572 17.949 2.596 1.00 0.00 C ATOM 388 C ALA A 27 4.948 17.452 2.882 1.00 0.00 C ATOM 389 O ALA A 27 5.919 18.205 2.918 1.00 0.00 O ATOM 390 CB ALA A 27 2.754 17.992 3.897 1.00 0.00 C ATOM 0 H ALA A 27 1.965 16.812 2.033 1.00 0.00 H new ATOM 0 HA ALA A 27 3.730 18.935 2.159 1.00 0.00 H new ATOM 0 HB1 ALA A 27 3.299 18.560 4.651 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.793 18.470 3.707 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.589 16.976 4.257 1.00 0.00 H new ATOM 396 N LEU A 28 5.109 16.130 3.073 1.00 0.00 N ATOM 397 CA LEU A 28 6.379 15.541 3.368 1.00 0.00 C ATOM 398 C LEU A 28 7.112 15.175 2.124 1.00 0.00 C ATOM 399 O LEU A 28 8.319 14.938 2.169 1.00 0.00 O ATOM 400 CB LEU A 28 6.260 14.279 4.239 1.00 0.00 C ATOM 401 CG LEU A 28 5.961 14.586 5.716 1.00 0.00 C ATOM 402 CD1 LEU A 28 4.453 14.624 6.015 1.00 0.00 C ATOM 403 CD2 LEU A 28 6.668 13.569 6.627 1.00 0.00 C ATOM 0 H LEU A 28 4.344 15.458 3.022 1.00 0.00 H new ATOM 0 HA LEU A 28 6.929 16.303 3.921 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.469 13.644 3.840 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.188 13.712 4.174 1.00 0.00 H new ATOM 0 HG LEU A 28 6.350 15.583 5.923 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.297 14.844 7.071 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.981 15.398 5.409 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.010 13.657 5.777 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.447 13.799 7.669 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.314 12.565 6.394 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.744 13.621 6.464 1.00 0.00 H new ATOM 415 N ASP A 29 6.403 15.161 0.982 1.00 0.00 N ATOM 416 CA ASP A 29 6.838 15.077 -0.378 1.00 0.00 C ATOM 417 C ASP A 29 7.103 13.694 -0.864 1.00 0.00 C ATOM 418 O ASP A 29 7.548 13.495 -1.994 1.00 0.00 O ATOM 419 CB ASP A 29 7.990 16.067 -0.614 1.00 0.00 C ATOM 420 CG ASP A 29 8.405 16.256 -2.067 1.00 0.00 C ATOM 421 OD1 ASP A 29 7.660 16.925 -2.832 1.00 0.00 O ATOM 422 OD2 ASP A 29 9.518 15.790 -2.430 1.00 0.00 O ATOM 0 H ASP A 29 5.385 15.216 1.024 1.00 0.00 H new ATOM 0 HA ASP A 29 6.003 15.379 -1.009 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.702 17.036 -0.208 1.00 0.00 H new ATOM 0 HB3 ASP A 29 8.858 15.729 -0.047 1.00 0.00 H new ATOM 427 N LYS A 30 6.781 12.652 -0.078 1.00 0.00 N ATOM 428 CA LYS A 30 7.180 11.310 -0.373 1.00 0.00 C ATOM 429 C LYS A 30 6.033 10.370 -0.517 1.00 0.00 C ATOM 430 O LYS A 30 4.958 10.536 0.059 1.00 0.00 O ATOM 431 CB LYS A 30 8.199 10.766 0.642 1.00 0.00 C ATOM 432 CG LYS A 30 9.357 11.718 0.948 1.00 0.00 C ATOM 433 CD LYS A 30 10.153 12.174 -0.277 1.00 0.00 C ATOM 434 CE LYS A 30 10.941 13.460 -0.020 1.00 0.00 C ATOM 435 NZ LYS A 30 11.355 14.109 -1.284 1.00 0.00 N ATOM 0 H LYS A 30 6.234 12.742 0.778 1.00 0.00 H new ATOM 0 HA LYS A 30 7.668 11.369 -1.346 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.679 10.535 1.572 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.606 9.829 0.263 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.961 12.598 1.455 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.038 11.228 1.644 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.842 11.383 -0.573 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.470 12.331 -1.112 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.330 14.151 0.561 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.823 13.233 0.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.255 14.610 -1.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.477 13.386 -2.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.625 14.787 -1.581 1.00 0.00 H new ATOM 449 N TYR A 31 6.254 9.334 -1.345 1.00 0.00 N ATOM 450 CA TYR A 31 5.291 8.349 -1.726 1.00 0.00 C ATOM 451 C TYR A 31 5.529 7.049 -1.036 1.00 0.00 C ATOM 452 O TYR A 31 6.664 6.588 -0.929 1.00 0.00 O ATOM 453 CB TYR A 31 5.403 8.004 -3.220 1.00 0.00 C ATOM 454 CG TYR A 31 4.983 9.097 -4.141 1.00 0.00 C ATOM 455 CD1 TYR A 31 5.816 10.156 -4.418 1.00 0.00 C ATOM 456 CD2 TYR A 31 3.806 8.976 -4.840 1.00 0.00 C ATOM 457 CE1 TYR A 31 5.479 11.083 -5.375 1.00 0.00 C ATOM 458 CE2 TYR A 31 3.467 9.895 -5.805 1.00 0.00 C ATOM 459 CZ TYR A 31 4.302 10.954 -6.074 1.00 0.00 C ATOM 460 OH TYR A 31 3.981 11.885 -7.083 1.00 0.00 O ATOM 0 H TYR A 31 7.165 9.175 -1.776 1.00 0.00 H new ATOM 0 HA TYR A 31 4.325 8.783 -1.468 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.436 7.737 -3.441 1.00 0.00 H new ATOM 0 HB3 TYR A 31 4.795 7.122 -3.423 1.00 0.00 H new ATOM 0 HD1 TYR A 31 6.745 10.260 -3.877 1.00 0.00 H new ATOM 0 HD2 TYR A 31 3.141 8.151 -4.629 1.00 0.00 H new ATOM 0 HE1 TYR A 31 6.139 11.913 -5.578 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.543 9.785 -6.353 1.00 0.00 H new ATOM 0 HH TYR A 31 3.116 11.651 -7.481 1.00 0.00 H new ATOM 470 N ALA A 32 4.458 6.339 -0.639 1.00 0.00 N ATOM 471 CA ALA A 32 4.576 4.934 -0.403 1.00 0.00 C ATOM 472 C ALA A 32 3.295 4.192 -0.571 1.00 0.00 C ATOM 473 O ALA A 32 2.197 4.735 -0.457 1.00 0.00 O ATOM 474 CB ALA A 32 5.138 4.624 0.994 1.00 0.00 C ATOM 0 H ALA A 32 3.528 6.728 -0.484 1.00 0.00 H new ATOM 0 HA ALA A 32 5.274 4.591 -1.167 1.00 0.00 H new ATOM 0 HB1 ALA A 32 5.209 3.544 1.126 1.00 0.00 H new ATOM 0 HB2 ALA A 32 6.128 5.068 1.094 1.00 0.00 H new ATOM 0 HB3 ALA A 32 4.475 5.040 1.753 1.00 0.00 H new ATOM 480 N CYS A 33 3.421 2.881 -0.844 1.00 0.00 N ATOM 481 CA CYS A 33 2.373 1.913 -0.738 1.00 0.00 C ATOM 482 C CYS A 33 2.601 1.099 0.489 1.00 0.00 C ATOM 483 O CYS A 33 3.743 0.795 0.829 1.00 0.00 O ATOM 484 CB CYS A 33 2.332 0.978 -1.959 1.00 0.00 C ATOM 485 SG CYS A 33 0.868 -0.095 -2.016 1.00 0.00 S ATOM 0 H CYS A 33 4.303 2.474 -1.156 1.00 0.00 H new ATOM 0 HA CYS A 33 1.421 2.442 -0.689 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.364 1.580 -2.867 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.227 0.355 -1.958 1.00 0.00 H new ATOM 490 N ASN A 34 1.528 0.703 1.198 1.00 0.00 N ATOM 491 CA ASN A 34 1.569 -0.278 2.237 1.00 0.00 C ATOM 492 C ASN A 34 0.672 -1.407 1.860 1.00 0.00 C ATOM 493 O ASN A 34 -0.417 -1.218 1.319 1.00 0.00 O ATOM 494 CB ASN A 34 1.173 0.351 3.583 1.00 0.00 C ATOM 495 CG ASN A 34 1.308 -0.605 4.760 1.00 0.00 C ATOM 496 OD1 ASN A 34 2.357 -1.193 5.017 1.00 0.00 O ATOM 497 ND2 ASN A 34 0.196 -0.779 5.525 1.00 0.00 N ATOM 0 H ASN A 34 0.594 1.082 1.040 1.00 0.00 H new ATOM 0 HA ASN A 34 2.582 -0.663 2.356 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.795 1.227 3.763 1.00 0.00 H new ATOM 0 HB3 ASN A 34 0.142 0.699 3.524 1.00 0.00 H new ATOM 0 HD21 ASN A 34 0.223 -1.407 6.329 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -0.664 -0.282 5.295 1.00 0.00 H new ATOM 504 N CYS A 35 1.111 -2.650 2.128 1.00 0.00 N ATOM 505 CA CYS A 35 0.444 -3.860 1.757 1.00 0.00 C ATOM 506 C CYS A 35 0.208 -4.735 2.939 1.00 0.00 C ATOM 507 O CYS A 35 0.538 -4.384 4.071 1.00 0.00 O ATOM 508 CB CYS A 35 1.185 -4.585 0.621 1.00 0.00 C ATOM 509 SG CYS A 35 2.802 -5.276 1.076 1.00 0.00 S ATOM 0 H CYS A 35 1.981 -2.820 2.632 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.538 -3.595 1.366 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.552 -5.393 0.253 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.324 -3.887 -0.205 1.00 0.00 H new ATOM 514 N VAL A 36 -0.452 -5.888 2.731 1.00 0.00 N ATOM 515 CA VAL A 36 -0.856 -6.816 3.742 1.00 0.00 C ATOM 516 C VAL A 36 0.270 -7.680 4.195 1.00 0.00 C ATOM 517 O VAL A 36 1.289 -7.833 3.523 1.00 0.00 O ATOM 518 CB VAL A 36 -1.997 -7.653 3.244 1.00 0.00 C ATOM 519 CG1 VAL A 36 -2.723 -8.430 4.355 1.00 0.00 C ATOM 520 CG2 VAL A 36 -3.034 -6.761 2.540 1.00 0.00 C ATOM 0 H VAL A 36 -0.721 -6.192 1.795 1.00 0.00 H new ATOM 0 HA VAL A 36 -1.183 -6.240 4.607 1.00 0.00 H new ATOM 0 HB VAL A 36 -1.555 -8.378 2.560 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -3.536 -9.012 3.920 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -2.020 -9.101 4.849 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -3.129 -7.729 5.084 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -3.859 -7.376 2.181 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -3.413 -6.019 3.243 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -2.565 -6.255 1.696 1.00 0.00 H new ATOM 530 N VAL A 37 0.145 -8.294 5.385 1.00 0.00 N ATOM 531 CA VAL A 37 1.039 -9.253 5.955 1.00 0.00 C ATOM 532 C VAL A 37 0.950 -10.577 5.277 1.00 0.00 C ATOM 533 O VAL A 37 -0.124 -11.095 4.974 1.00 0.00 O ATOM 534 CB VAL A 37 0.826 -9.367 7.436 1.00 0.00 C ATOM 535 CG1 VAL A 37 -0.611 -9.783 7.792 1.00 0.00 C ATOM 536 CG2 VAL A 37 1.842 -10.309 8.104 1.00 0.00 C ATOM 0 H VAL A 37 -0.648 -8.102 5.998 1.00 0.00 H new ATOM 0 HA VAL A 37 2.055 -8.892 5.791 1.00 0.00 H new ATOM 0 HB VAL A 37 0.990 -8.366 7.834 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -0.712 -9.851 8.875 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -1.310 -9.040 7.408 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -0.830 -10.753 7.345 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.645 -10.357 9.175 1.00 0.00 H new ATOM 0 HG22 VAL A 37 1.751 -11.306 7.674 1.00 0.00 H new ATOM 0 HG23 VAL A 37 2.851 -9.933 7.938 1.00 0.00 H new ATOM 546 N GLY A 38 2.104 -11.192 4.962 1.00 0.00 N ATOM 547 CA GLY A 38 2.198 -12.466 4.318 1.00 0.00 C ATOM 548 C GLY A 38 2.150 -12.390 2.831 1.00 0.00 C ATOM 549 O GLY A 38 1.917 -13.387 2.150 1.00 0.00 O ATOM 0 H GLY A 38 3.015 -10.781 5.166 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.129 -12.947 4.619 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.384 -13.101 4.667 1.00 0.00 H new ATOM 553 N TYR A 39 2.434 -11.195 2.282 1.00 0.00 N ATOM 554 CA TYR A 39 2.473 -10.923 0.879 1.00 0.00 C ATOM 555 C TYR A 39 3.828 -10.378 0.585 1.00 0.00 C ATOM 556 O TYR A 39 4.246 -9.366 1.145 1.00 0.00 O ATOM 557 CB TYR A 39 1.387 -9.930 0.432 1.00 0.00 C ATOM 558 CG TYR A 39 0.052 -10.591 0.446 1.00 0.00 C ATOM 559 CD1 TYR A 39 -0.666 -10.685 1.614 1.00 0.00 C ATOM 560 CD2 TYR A 39 -0.468 -11.130 -0.707 1.00 0.00 C ATOM 561 CE1 TYR A 39 -1.877 -11.338 1.641 1.00 0.00 C ATOM 562 CE2 TYR A 39 -1.687 -11.765 -0.692 1.00 0.00 C ATOM 563 CZ TYR A 39 -2.384 -11.887 0.488 1.00 0.00 C ATOM 564 OH TYR A 39 -3.611 -12.582 0.530 1.00 0.00 O ATOM 0 H TYR A 39 2.648 -10.374 2.849 1.00 0.00 H new ATOM 0 HA TYR A 39 2.276 -11.842 0.327 1.00 0.00 H new ATOM 0 HB2 TYR A 39 1.380 -9.064 1.094 1.00 0.00 H new ATOM 0 HB3 TYR A 39 1.609 -9.563 -0.570 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -0.276 -10.242 2.519 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.085 -11.054 -1.631 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -2.428 -11.419 2.567 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -2.097 -12.168 -1.606 1.00 0.00 H new ATOM 0 HH TYR A 39 -3.833 -12.909 -0.367 1.00 0.00 H new ATOM 574 N ILE A 40 4.586 -11.079 -0.278 1.00 0.00 N ATOM 575 CA ILE A 40 5.979 -10.848 -0.502 1.00 0.00 C ATOM 576 C ILE A 40 6.222 -10.454 -1.918 1.00 0.00 C ATOM 577 O ILE A 40 5.330 -10.470 -2.766 1.00 0.00 O ATOM 578 CB ILE A 40 6.820 -12.016 -0.081 1.00 0.00 C ATOM 579 CG1 ILE A 40 6.346 -13.329 -0.728 1.00 0.00 C ATOM 580 CG2 ILE A 40 6.791 -12.100 1.454 1.00 0.00 C ATOM 581 CD1 ILE A 40 7.286 -14.510 -0.483 1.00 0.00 C ATOM 0 H ILE A 40 4.211 -11.840 -0.844 1.00 0.00 H new ATOM 0 HA ILE A 40 6.287 -10.015 0.130 1.00 0.00 H new ATOM 0 HB ILE A 40 7.844 -11.867 -0.424 1.00 0.00 H new ATOM 0 HG12 ILE A 40 5.357 -13.577 -0.343 1.00 0.00 H new ATOM 0 HG13 ILE A 40 6.240 -13.177 -1.802 1.00 0.00 H new ATOM 0 HG21 ILE A 40 7.397 -12.944 1.784 1.00 0.00 H new ATOM 0 HG22 ILE A 40 7.192 -11.178 1.876 1.00 0.00 H new ATOM 0 HG23 ILE A 40 5.764 -12.237 1.792 1.00 0.00 H new ATOM 0 HD11 ILE A 40 6.886 -15.400 -0.969 1.00 0.00 H new ATOM 0 HD12 ILE A 40 8.270 -14.283 -0.894 1.00 0.00 H new ATOM 0 HD13 ILE A 40 7.373 -14.690 0.589 1.00 0.00 H new ATOM 593 N GLY A 41 7.458 -10.018 -2.221 1.00 0.00 N ATOM 594 CA GLY A 41 7.784 -9.319 -3.425 1.00 0.00 C ATOM 595 C GLY A 41 7.741 -7.848 -3.194 1.00 0.00 C ATOM 596 O GLY A 41 7.170 -7.352 -2.223 1.00 0.00 O ATOM 0 H GLY A 41 8.259 -10.157 -1.605 1.00 0.00 H new ATOM 0 HA2 GLY A 41 8.777 -9.612 -3.767 1.00 0.00 H new ATOM 0 HA3 GLY A 41 7.082 -9.591 -4.213 1.00 0.00 H new ATOM 600 N GLU A 42 8.326 -7.059 -4.113 1.00 0.00 N ATOM 601 CA GLU A 42 8.468 -5.642 -3.993 1.00 0.00 C ATOM 602 C GLU A 42 7.161 -4.926 -4.011 1.00 0.00 C ATOM 603 O GLU A 42 6.940 -3.990 -3.244 1.00 0.00 O ATOM 604 CB GLU A 42 9.440 -5.075 -5.042 1.00 0.00 C ATOM 605 CG GLU A 42 8.991 -4.980 -6.501 1.00 0.00 C ATOM 606 CD GLU A 42 8.825 -6.282 -7.271 1.00 0.00 C ATOM 607 OE1 GLU A 42 8.957 -7.404 -6.712 1.00 0.00 O ATOM 608 OE2 GLU A 42 8.554 -6.185 -8.497 1.00 0.00 O ATOM 0 H GLU A 42 8.718 -7.427 -4.980 1.00 0.00 H new ATOM 0 HA GLU A 42 8.903 -5.462 -3.010 1.00 0.00 H new ATOM 0 HB2 GLU A 42 9.722 -4.073 -4.720 1.00 0.00 H new ATOM 0 HB3 GLU A 42 10.343 -5.685 -5.016 1.00 0.00 H new ATOM 0 HG2 GLU A 42 8.039 -4.451 -6.526 1.00 0.00 H new ATOM 0 HG3 GLU A 42 9.713 -4.363 -7.036 1.00 0.00 H new ATOM 615 N ARG A 43 6.220 -5.385 -4.856 1.00 0.00 N ATOM 616 CA ARG A 43 4.896 -4.856 -4.959 1.00 0.00 C ATOM 617 C ARG A 43 3.883 -5.778 -4.372 1.00 0.00 C ATOM 618 O ARG A 43 2.696 -5.702 -4.686 1.00 0.00 O ATOM 619 CB ARG A 43 4.587 -4.490 -6.421 1.00 0.00 C ATOM 620 CG ARG A 43 4.695 -5.592 -7.477 1.00 0.00 C ATOM 621 CD ARG A 43 4.829 -4.972 -8.870 1.00 0.00 C ATOM 622 NE ARG A 43 4.715 -6.029 -9.916 1.00 0.00 N ATOM 623 CZ ARG A 43 5.679 -6.196 -10.867 1.00 0.00 C ATOM 624 NH1 ARG A 43 6.996 -5.900 -10.665 1.00 0.00 N ATOM 625 NH2 ARG A 43 5.299 -6.664 -12.091 1.00 0.00 N ATOM 0 H ARG A 43 6.391 -6.160 -5.496 1.00 0.00 H new ATOM 0 HA ARG A 43 4.840 -3.941 -4.369 1.00 0.00 H new ATOM 0 HB2 ARG A 43 3.573 -4.091 -6.458 1.00 0.00 H new ATOM 0 HB3 ARG A 43 5.259 -3.682 -6.712 1.00 0.00 H new ATOM 0 HG2 ARG A 43 5.557 -6.225 -7.267 1.00 0.00 H new ATOM 0 HG3 ARG A 43 3.813 -6.232 -7.438 1.00 0.00 H new ATOM 0 HD2 ARG A 43 4.055 -4.219 -9.017 1.00 0.00 H new ATOM 0 HD3 ARG A 43 5.789 -4.464 -8.959 1.00 0.00 H new ATOM 0 HE ARG A 43 3.899 -6.640 -9.921 1.00 0.00 H new ATOM 0 HH11 ARG A 43 7.304 -5.533 -9.765 1.00 0.00 H new ATOM 0 HH12 ARG A 43 7.672 -6.046 -11.414 1.00 0.00 H new ATOM 0 HH21 ARG A 43 4.318 -6.878 -12.273 1.00 0.00 H new ATOM 0 HH22 ARG A 43 5.995 -6.800 -12.824 1.00 0.00 H new ATOM 639 N CYS A 44 4.332 -6.653 -3.456 1.00 0.00 N ATOM 640 CA CYS A 44 3.542 -7.485 -2.603 1.00 0.00 C ATOM 641 C CYS A 44 2.611 -8.423 -3.291 1.00 0.00 C ATOM 642 O CYS A 44 1.457 -8.590 -2.901 1.00 0.00 O ATOM 643 CB CYS A 44 2.757 -6.686 -1.548 1.00 0.00 C ATOM 644 SG CYS A 44 3.752 -5.420 -0.710 1.00 0.00 S ATOM 0 H CYS A 44 5.331 -6.789 -3.300 1.00 0.00 H new ATOM 0 HA CYS A 44 4.300 -8.099 -2.118 1.00 0.00 H new ATOM 0 HB2 CYS A 44 1.903 -6.207 -2.028 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.359 -7.376 -0.804 1.00 0.00 H new ATOM 649 N GLN A 45 3.076 -9.082 -4.368 1.00 0.00 N ATOM 650 CA GLN A 45 2.223 -9.856 -5.216 1.00 0.00 C ATOM 651 C GLN A 45 1.994 -11.242 -4.720 1.00 0.00 C ATOM 652 O GLN A 45 0.876 -11.755 -4.733 1.00 0.00 O ATOM 653 CB GLN A 45 2.797 -9.873 -6.642 1.00 0.00 C ATOM 654 CG GLN A 45 1.693 -9.826 -7.699 1.00 0.00 C ATOM 655 CD GLN A 45 2.202 -9.990 -9.124 1.00 0.00 C ATOM 656 OE1 GLN A 45 1.599 -10.676 -9.948 1.00 0.00 O ATOM 657 NE2 GLN A 45 3.344 -9.325 -9.444 1.00 0.00 N ATOM 0 H GLN A 45 4.055 -9.078 -4.654 1.00 0.00 H new ATOM 0 HA GLN A 45 1.244 -9.376 -5.214 1.00 0.00 H new ATOM 0 HB2 GLN A 45 3.464 -9.022 -6.775 1.00 0.00 H new ATOM 0 HB3 GLN A 45 3.396 -10.773 -6.782 1.00 0.00 H new ATOM 0 HG2 GLN A 45 0.968 -10.612 -7.489 1.00 0.00 H new ATOM 0 HG3 GLN A 45 1.165 -8.876 -7.618 1.00 0.00 H new ATOM 0 HE21 GLN A 45 3.822 -8.764 -8.739 1.00 0.00 H new ATOM 0 HE22 GLN A 45 3.723 -9.387 -10.389 1.00 0.00 H new ATOM 666 N TYR A 46 3.056 -11.933 -4.268 1.00 0.00 N ATOM 667 CA TYR A 46 3.019 -13.340 -4.018 1.00 0.00 C ATOM 668 C TYR A 46 2.570 -13.618 -2.624 1.00 0.00 C ATOM 669 O TYR A 46 2.952 -12.929 -1.679 1.00 0.00 O ATOM 670 CB TYR A 46 4.379 -14.023 -4.242 1.00 0.00 C ATOM 671 CG TYR A 46 5.038 -13.497 -5.471 1.00 0.00 C ATOM 672 CD1 TYR A 46 4.514 -13.745 -6.718 1.00 0.00 C ATOM 673 CD2 TYR A 46 6.161 -12.712 -5.353 1.00 0.00 C ATOM 674 CE1 TYR A 46 5.111 -13.224 -7.841 1.00 0.00 C ATOM 675 CE2 TYR A 46 6.773 -12.199 -6.473 1.00 0.00 C ATOM 676 CZ TYR A 46 6.252 -12.467 -7.716 1.00 0.00 C ATOM 677 OH TYR A 46 6.946 -12.012 -8.858 1.00 0.00 O ATOM 0 H TYR A 46 3.960 -11.504 -4.072 1.00 0.00 H new ATOM 0 HA TYR A 46 2.309 -13.753 -4.735 1.00 0.00 H new ATOM 0 HB2 TYR A 46 5.022 -13.855 -3.378 1.00 0.00 H new ATOM 0 HB3 TYR A 46 4.240 -15.100 -4.331 1.00 0.00 H new ATOM 0 HD1 TYR A 46 3.627 -14.353 -6.816 1.00 0.00 H new ATOM 0 HD2 TYR A 46 6.565 -12.497 -4.375 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.686 -13.408 -8.817 1.00 0.00 H new ATOM 0 HE2 TYR A 46 7.659 -11.589 -6.376 1.00 0.00 H new ATOM 0 HH TYR A 46 7.728 -11.491 -8.580 1.00 0.00 H new ATOM 687 N ARG A 47 1.732 -14.652 -2.435 1.00 0.00 N ATOM 688 CA ARG A 47 1.150 -14.975 -1.170 1.00 0.00 C ATOM 689 C ARG A 47 1.926 -16.090 -0.559 1.00 0.00 C ATOM 690 O ARG A 47 2.068 -17.166 -1.139 1.00 0.00 O ATOM 691 CB ARG A 47 -0.348 -15.305 -1.271 1.00 0.00 C ATOM 692 CG ARG A 47 -0.878 -15.722 -2.645 1.00 0.00 C ATOM 693 CD ARG A 47 -1.234 -14.560 -3.575 1.00 0.00 C ATOM 694 NE ARG A 47 -1.606 -15.144 -4.894 1.00 0.00 N ATOM 695 CZ ARG A 47 -1.409 -14.543 -6.105 1.00 0.00 C ATOM 696 NH1 ARG A 47 -0.762 -13.353 -6.265 1.00 0.00 N ATOM 697 NH2 ARG A 47 -1.887 -15.155 -7.228 1.00 0.00 N ATOM 0 H ARG A 47 1.451 -15.283 -3.185 1.00 0.00 H new ATOM 0 HA ARG A 47 1.205 -14.097 -0.526 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -0.566 -16.107 -0.566 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.910 -14.431 -0.942 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -0.129 -16.344 -3.134 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -1.764 -16.341 -2.505 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -2.061 -13.980 -3.165 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -0.389 -13.880 -3.681 1.00 0.00 H new ATOM 0 HE ARG A 47 -2.043 -16.066 -4.893 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -0.393 -12.860 -5.452 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -0.647 -12.956 -7.198 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -2.381 -16.044 -7.153 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -1.750 -14.723 -8.142 1.00 0.00 H new ATOM 711 N ASP A 48 2.490 -15.855 0.639 1.00 0.00 N ATOM 712 CA ASP A 48 3.364 -16.768 1.307 1.00 0.00 C ATOM 713 C ASP A 48 2.589 -17.633 2.240 1.00 0.00 C ATOM 714 O ASP A 48 2.365 -17.318 3.409 1.00 0.00 O ATOM 715 CB ASP A 48 4.466 -15.964 2.017 1.00 0.00 C ATOM 716 CG ASP A 48 5.649 -16.831 2.424 1.00 0.00 C ATOM 717 OD1 ASP A 48 6.084 -17.685 1.605 1.00 0.00 O ATOM 718 OD2 ASP A 48 6.195 -16.620 3.540 1.00 0.00 O ATOM 0 H ASP A 48 2.331 -14.995 1.163 1.00 0.00 H new ATOM 0 HA ASP A 48 3.842 -17.437 0.592 1.00 0.00 H new ATOM 0 HB2 ASP A 48 4.813 -15.168 1.358 1.00 0.00 H new ATOM 0 HB3 ASP A 48 4.049 -15.485 2.903 1.00 0.00 H new ATOM 723 N LEU A 49 2.102 -18.787 1.750 1.00 0.00 N ATOM 724 CA LEU A 49 1.106 -19.559 2.426 1.00 0.00 C ATOM 725 C LEU A 49 1.623 -20.533 3.428 1.00 0.00 C ATOM 726 O LEU A 49 0.865 -21.335 3.970 1.00 0.00 O ATOM 727 CB LEU A 49 0.216 -20.274 1.395 1.00 0.00 C ATOM 728 CG LEU A 49 -0.535 -19.321 0.449 1.00 0.00 C ATOM 729 CD1 LEU A 49 -1.255 -20.122 -0.648 1.00 0.00 C ATOM 730 CD2 LEU A 49 -1.553 -18.433 1.184 1.00 0.00 C ATOM 0 H LEU A 49 2.407 -19.192 0.865 1.00 0.00 H new ATOM 0 HA LEU A 49 0.529 -18.841 3.009 1.00 0.00 H new ATOM 0 HB2 LEU A 49 0.834 -20.947 0.801 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -0.510 -20.892 1.923 1.00 0.00 H new ATOM 0 HG LEU A 49 0.214 -18.664 0.007 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -1.783 -19.437 -1.311 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -0.524 -20.692 -1.222 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -1.969 -20.806 -0.190 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -2.052 -17.782 0.467 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -2.293 -19.061 1.680 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -1.036 -17.826 1.927 1.00 0.00 H new ATOM 742 N LYS A 50 2.923 -20.494 3.771 1.00 0.00 N ATOM 743 CA LYS A 50 3.509 -21.390 4.719 1.00 0.00 C ATOM 744 C LYS A 50 3.035 -21.186 6.117 1.00 0.00 C ATOM 745 O LYS A 50 2.730 -22.147 6.822 1.00 0.00 O ATOM 746 CB LYS A 50 5.047 -21.361 4.712 1.00 0.00 C ATOM 747 CG LYS A 50 5.684 -21.994 3.473 1.00 0.00 C ATOM 748 CD LYS A 50 6.110 -20.972 2.417 1.00 0.00 C ATOM 749 CE LYS A 50 7.047 -21.596 1.380 1.00 0.00 C ATOM 750 NZ LYS A 50 7.770 -20.556 0.616 1.00 0.00 N ATOM 0 H LYS A 50 3.583 -19.823 3.379 1.00 0.00 H new ATOM 0 HA LYS A 50 3.169 -22.369 4.380 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.379 -20.326 4.788 1.00 0.00 H new ATOM 0 HB3 LYS A 50 5.412 -21.879 5.599 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.555 -22.574 3.778 1.00 0.00 H new ATOM 0 HG3 LYS A 50 4.976 -22.692 3.027 1.00 0.00 H new ATOM 0 HD2 LYS A 50 5.227 -20.573 1.918 1.00 0.00 H new ATOM 0 HD3 LYS A 50 6.609 -20.133 2.902 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.764 -22.248 1.880 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.472 -22.220 0.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 8.397 -21.009 -0.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 7.085 -19.950 0.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 8.337 -19.977 1.268 1.00 0.00 H new ATOM 764 N TRP A 51 2.938 -19.926 6.575 1.00 0.00 N ATOM 765 CA TRP A 51 2.521 -19.603 7.905 1.00 0.00 C ATOM 766 C TRP A 51 1.042 -19.677 8.070 1.00 0.00 C ATOM 767 O TRP A 51 0.534 -19.999 9.144 1.00 0.00 O ATOM 768 CB TRP A 51 3.040 -18.222 8.340 1.00 0.00 C ATOM 769 CG TRP A 51 2.490 -17.017 7.615 1.00 0.00 C ATOM 770 CD1 TRP A 51 2.849 -16.496 6.406 1.00 0.00 C ATOM 771 CD2 TRP A 51 1.437 -16.176 8.122 1.00 0.00 C ATOM 772 NE1 TRP A 51 2.078 -15.401 6.115 1.00 0.00 N ATOM 773 CE2 TRP A 51 1.219 -15.177 7.166 1.00 0.00 C ATOM 774 CE3 TRP A 51 0.712 -16.212 9.282 1.00 0.00 C ATOM 775 CZ2 TRP A 51 0.279 -14.206 7.373 1.00 0.00 C ATOM 776 CZ3 TRP A 51 -0.234 -15.234 9.477 1.00 0.00 C ATOM 777 CH2 TRP A 51 -0.446 -14.248 8.542 1.00 0.00 C ATOM 0 H TRP A 51 3.155 -19.108 6.005 1.00 0.00 H new ATOM 0 HA TRP A 51 2.962 -20.358 8.555 1.00 0.00 H new ATOM 0 HB2 TRP A 51 2.830 -18.102 9.403 1.00 0.00 H new ATOM 0 HB3 TRP A 51 4.124 -18.218 8.227 1.00 0.00 H new ATOM 0 HD1 TRP A 51 3.628 -16.890 5.770 1.00 0.00 H new ATOM 0 HE1 TRP A 51 2.132 -14.845 5.262 1.00 0.00 H new ATOM 0 HE3 TRP A 51 0.878 -16.983 10.020 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 0.111 -13.430 6.641 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 -0.823 -15.240 10.383 1.00 0.00 H new ATOM 0 HH2 TRP A 51 -1.195 -13.493 8.729 1.00 0.00 H new ATOM 788 N TRP A 52 0.283 -19.405 6.994 1.00 0.00 N ATOM 789 CA TRP A 52 -1.146 -19.476 6.961 1.00 0.00 C ATOM 790 C TRP A 52 -1.710 -20.828 7.230 1.00 0.00 C ATOM 791 O TRP A 52 -2.778 -20.944 7.830 1.00 0.00 O ATOM 792 CB TRP A 52 -1.701 -18.966 5.620 1.00 0.00 C ATOM 793 CG TRP A 52 -1.698 -17.467 5.436 1.00 0.00 C ATOM 794 CD1 TRP A 52 -0.987 -16.699 4.561 1.00 0.00 C ATOM 795 CD2 TRP A 52 -2.577 -16.566 6.135 1.00 0.00 C ATOM 796 NE1 TRP A 52 -1.397 -15.393 4.630 1.00 0.00 N ATOM 797 CE2 TRP A 52 -2.357 -15.288 5.608 1.00 0.00 C ATOM 798 CE3 TRP A 52 -3.495 -16.767 7.129 1.00 0.00 C ATOM 799 CZ2 TRP A 52 -3.052 -14.207 6.078 1.00 0.00 C ATOM 800 CZ3 TRP A 52 -4.179 -15.672 7.603 1.00 0.00 C ATOM 801 CH2 TRP A 52 -3.961 -14.416 7.088 1.00 0.00 C ATOM 0 H TRP A 52 0.686 -19.121 6.101 1.00 0.00 H new ATOM 0 HA TRP A 52 -1.464 -18.831 7.780 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -1.120 -19.413 4.814 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -2.725 -19.325 5.512 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -0.211 -17.068 3.907 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -1.048 -14.628 4.053 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -3.677 -17.754 7.529 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -2.891 -13.221 5.668 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -4.902 -15.801 8.395 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -4.514 -13.578 7.484 1.00 0.00 H new ATOM 812 N GLU A 53 -1.031 -21.914 6.816 1.00 0.00 N ATOM 813 CA GLU A 53 -1.434 -23.252 7.118 1.00 0.00 C ATOM 814 C GLU A 53 -0.441 -23.896 8.024 1.00 0.00 C ATOM 815 O GLU A 53 0.366 -24.740 7.636 1.00 0.00 O ATOM 816 CB GLU A 53 -1.686 -24.076 5.844 1.00 0.00 C ATOM 817 CG GLU A 53 -2.445 -25.386 6.063 1.00 0.00 C ATOM 818 CD GLU A 53 -3.915 -25.183 6.403 1.00 0.00 C ATOM 819 OE1 GLU A 53 -4.238 -24.686 7.514 1.00 0.00 O ATOM 820 OE2 GLU A 53 -4.774 -25.527 5.548 1.00 0.00 O ATOM 0 H GLU A 53 -0.180 -21.859 6.257 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.388 -23.213 7.643 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -2.245 -23.463 5.137 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -0.726 -24.303 5.380 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -2.369 -25.996 5.163 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -1.967 -25.944 6.868 1.00 0.00 H new ATOM 827 N LEU A 54 -0.466 -23.472 9.300 1.00 0.00 N ATOM 828 CA LEU A 54 0.430 -23.892 10.333 1.00 0.00 C ATOM 829 C LEU A 54 -0.291 -23.742 11.664 1.00 0.00 C ATOM 830 O LEU A 54 -1.024 -22.735 11.856 1.00 0.00 O ATOM 831 CB LEU A 54 1.723 -23.060 10.260 1.00 0.00 C ATOM 832 CG LEU A 54 2.981 -23.731 10.836 1.00 0.00 C ATOM 833 CD1 LEU A 54 4.247 -23.099 10.232 1.00 0.00 C ATOM 834 CD2 LEU A 54 3.043 -23.656 12.371 1.00 0.00 C ATOM 835 OXT LEU A 54 -0.186 -24.648 12.533 1.00 0.00 O ATOM 0 H LEU A 54 -1.154 -22.795 9.630 1.00 0.00 H new ATOM 0 HA LEU A 54 0.721 -24.936 10.215 1.00 0.00 H new ATOM 0 HB2 LEU A 54 1.913 -22.809 9.217 1.00 0.00 H new ATOM 0 HB3 LEU A 54 1.560 -22.121 10.789 1.00 0.00 H new ATOM 0 HG LEU A 54 2.928 -24.785 10.564 1.00 0.00 H new ATOM 0 HD11 LEU A 54 5.130 -23.584 10.649 1.00 0.00 H new ATOM 0 HD12 LEU A 54 4.238 -23.230 9.150 1.00 0.00 H new ATOM 0 HD13 LEU A 54 4.271 -22.035 10.469 1.00 0.00 H new ATOM 0 HD21 LEU A 54 3.951 -24.145 12.723 1.00 0.00 H new ATOM 0 HD22 LEU A 54 3.048 -22.612 12.684 1.00 0.00 H new ATOM 0 HD23 LEU A 54 2.173 -24.158 12.795 1.00 0.00 H new TER 847 LEU A 54