USER MOD reduce.3.24.130724 H: found=0, std=0, add=443, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 440 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 1 MET N :NH3+ 140:sc= -0.202 (180deg=-1.5!) USER MOD Set 1.2: A 14 SER OG : rot 180:sc= 0.0317 USER MOD Set 2.1: A 1 MET CE :methyl 142:sc= -11.2! (180deg=-14.4!) USER MOD Set 2.2: A 8 SER OG : rot 180:sc= -0.241! USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.0191 X(o=-0.019,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc=-0.000151 X(o=-0.00015,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 MET CE :methyl -151:sc= -3.65! (180deg=-6.24!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= -0.0077 X(o=-0.0077,f=-0.0077) USER MOD Single : A 54 THR OG1 : rot 56:sc= 0.216 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -7.365 5.505 1.719 1.00 0.00 N ATOM 2 CA MET A 1 -6.284 5.152 2.633 1.00 0.00 C ATOM 3 C MET A 1 -6.682 5.423 4.077 1.00 0.00 C ATOM 4 O MET A 1 -7.805 5.842 4.358 1.00 0.00 O ATOM 5 CB MET A 1 -5.025 5.954 2.301 1.00 0.00 C ATOM 6 CG MET A 1 -5.277 7.449 2.177 1.00 0.00 C ATOM 7 SD MET A 1 -4.760 8.358 3.646 1.00 0.00 S ATOM 8 CE MET A 1 -3.062 7.811 3.782 1.00 0.00 C ATOM 0 H1 MET A 1 -6.969 5.961 0.872 1.00 0.00 H new ATOM 0 H2 MET A 1 -7.879 4.645 1.440 1.00 0.00 H new ATOM 0 H3 MET A 1 -8.019 6.161 2.192 1.00 0.00 H new ATOM 0 HA MET A 1 -6.082 4.087 2.515 1.00 0.00 H new ATOM 0 HB2 MET A 1 -4.278 5.782 3.076 1.00 0.00 H new ATOM 0 HB3 MET A 1 -4.604 5.585 1.366 1.00 0.00 H new ATOM 0 HG2 MET A 1 -4.743 7.834 1.308 1.00 0.00 H new ATOM 0 HG3 MET A 1 -6.339 7.622 2.001 1.00 0.00 H new ATOM 0 HE1 MET A 1 -2.436 8.643 4.105 1.00 0.00 H new ATOM 0 HE2 MET A 1 -2.997 7.004 4.512 1.00 0.00 H new ATOM 0 HE3 MET A 1 -2.717 7.452 2.812 1.00 0.00 H new ATOM 18 N ILE A 2 -5.739 5.208 4.986 1.00 0.00 N ATOM 19 CA ILE A 2 -5.968 5.458 6.401 1.00 0.00 C ATOM 20 C ILE A 2 -5.420 6.828 6.790 1.00 0.00 C ATOM 21 O ILE A 2 -4.350 7.221 6.335 1.00 0.00 O ATOM 22 CB ILE A 2 -5.298 4.381 7.274 1.00 0.00 C ATOM 23 CG1 ILE A 2 -5.673 2.988 6.771 1.00 0.00 C ATOM 24 CG2 ILE A 2 -5.680 4.541 8.735 1.00 0.00 C ATOM 25 CD1 ILE A 2 -4.794 1.895 7.332 1.00 0.00 C ATOM 0 H ILE A 2 -4.806 4.860 4.766 1.00 0.00 H new ATOM 0 HA ILE A 2 -7.044 5.428 6.571 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.218 4.505 7.198 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -6.711 2.781 7.034 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -5.610 2.973 5.683 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.191 3.766 9.326 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.362 5.522 9.089 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.761 4.450 8.840 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.114 0.931 6.935 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.758 2.079 7.047 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.875 1.885 8.419 1.00 0.00 H new ATOM 37 N PRO A 3 -6.160 7.594 7.602 1.00 0.00 N ATOM 38 CA PRO A 3 -5.708 8.911 8.059 1.00 0.00 C ATOM 39 C PRO A 3 -4.574 8.775 9.054 1.00 0.00 C ATOM 40 O PRO A 3 -4.292 7.671 9.520 1.00 0.00 O ATOM 41 CB PRO A 3 -6.945 9.465 8.756 1.00 0.00 C ATOM 42 CG PRO A 3 -7.573 8.245 9.321 1.00 0.00 C ATOM 43 CD PRO A 3 -7.439 7.215 8.231 1.00 0.00 C ATOM 0 HA PRO A 3 -5.334 9.540 7.251 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -6.685 10.184 9.533 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -7.608 9.976 8.058 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.070 7.925 10.234 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.618 8.418 9.577 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.412 6.201 8.630 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.269 7.258 7.525 1.00 0.00 H new ATOM 51 N VAL A 4 -3.946 9.887 9.406 1.00 0.00 N ATOM 52 CA VAL A 4 -2.889 9.854 10.400 1.00 0.00 C ATOM 53 C VAL A 4 -1.681 9.057 9.890 1.00 0.00 C ATOM 54 O VAL A 4 -0.651 9.629 9.529 1.00 0.00 O ATOM 55 CB VAL A 4 -3.451 9.263 11.729 1.00 0.00 C ATOM 56 CG1 VAL A 4 -2.406 8.496 12.538 1.00 0.00 C ATOM 57 CG2 VAL A 4 -4.056 10.375 12.572 1.00 0.00 C ATOM 0 H VAL A 4 -4.148 10.811 9.023 1.00 0.00 H new ATOM 0 HA VAL A 4 -2.540 10.869 10.591 1.00 0.00 H new ATOM 0 HB VAL A 4 -4.219 8.540 11.454 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.862 8.111 13.450 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.025 7.665 11.945 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -1.585 9.164 12.797 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -4.447 9.957 13.499 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.290 11.115 12.803 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -4.865 10.851 12.019 1.00 0.00 H new ATOM 67 N ARG A 5 -1.817 7.738 9.885 1.00 0.00 N ATOM 68 CA ARG A 5 -0.746 6.846 9.461 1.00 0.00 C ATOM 69 C ARG A 5 -0.342 7.081 8.009 1.00 0.00 C ATOM 70 O ARG A 5 -0.929 7.906 7.309 1.00 0.00 O ATOM 71 CB ARG A 5 -1.195 5.395 9.634 1.00 0.00 C ATOM 72 CG ARG A 5 -0.233 4.553 10.455 1.00 0.00 C ATOM 73 CD ARG A 5 -0.440 4.765 11.947 1.00 0.00 C ATOM 74 NE ARG A 5 -1.634 4.080 12.435 1.00 0.00 N ATOM 75 CZ ARG A 5 -2.089 4.192 13.679 1.00 0.00 C ATOM 76 NH1 ARG A 5 -1.452 4.956 14.555 1.00 0.00 N ATOM 77 NH2 ARG A 5 -3.182 3.537 14.048 1.00 0.00 N ATOM 0 H ARG A 5 -2.669 7.257 10.173 1.00 0.00 H new ATOM 0 HA ARG A 5 0.124 7.054 10.084 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.175 5.381 10.112 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.313 4.941 8.650 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.373 3.499 10.213 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.793 4.808 10.189 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.433 4.403 12.490 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.524 5.832 12.154 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.147 3.483 11.786 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -0.610 5.460 14.275 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.803 5.040 15.509 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.674 2.947 13.377 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.530 3.623 15.003 1.00 0.00 H new ATOM 91 N CYS A 6 0.662 6.327 7.567 1.00 0.00 N ATOM 92 CA CYS A 6 1.147 6.396 6.194 1.00 0.00 C ATOM 93 C CYS A 6 0.028 6.050 5.221 1.00 0.00 C ATOM 94 O CYS A 6 -1.138 6.271 5.531 1.00 0.00 O ATOM 95 CB CYS A 6 2.349 5.459 6.027 1.00 0.00 C ATOM 96 SG CYS A 6 3.715 5.813 7.154 1.00 0.00 S ATOM 0 H CYS A 6 1.160 5.654 8.150 1.00 0.00 H new ATOM 0 HA CYS A 6 1.472 7.412 5.971 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.020 4.431 6.182 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.710 5.527 5.001 1.00 0.00 H new ATOM 101 N LEU A 7 0.401 5.549 4.039 1.00 0.00 N ATOM 102 CA LEU A 7 -0.540 5.195 2.970 1.00 0.00 C ATOM 103 C LEU A 7 -0.757 6.380 2.030 1.00 0.00 C ATOM 104 O LEU A 7 -1.741 6.436 1.293 1.00 0.00 O ATOM 105 CB LEU A 7 -1.877 4.682 3.539 1.00 0.00 C ATOM 106 CG LEU A 7 -1.804 3.496 4.528 1.00 0.00 C ATOM 107 CD1 LEU A 7 -0.393 2.923 4.660 1.00 0.00 C ATOM 108 CD2 LEU A 7 -2.317 3.917 5.893 1.00 0.00 C ATOM 0 H LEU A 7 1.376 5.376 3.794 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.101 4.380 2.395 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.374 5.513 4.040 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.512 4.389 2.703 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.437 2.708 4.121 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.402 2.093 5.367 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.052 2.568 3.688 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.283 3.699 5.020 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.260 3.072 6.580 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.707 4.736 6.274 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.353 4.245 5.807 1.00 0.00 H new ATOM 120 N SER A 8 0.211 7.296 2.024 1.00 0.00 N ATOM 121 CA SER A 8 0.158 8.480 1.183 1.00 0.00 C ATOM 122 C SER A 8 1.451 9.280 1.318 1.00 0.00 C ATOM 123 O SER A 8 2.280 9.304 0.408 1.00 0.00 O ATOM 124 CB SER A 8 -1.038 9.342 1.579 1.00 0.00 C ATOM 125 OG SER A 8 -0.847 9.947 2.847 1.00 0.00 O ATOM 0 H SER A 8 1.049 7.234 2.602 1.00 0.00 H new ATOM 0 HA SER A 8 0.046 8.172 0.143 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.196 10.115 0.826 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.939 8.729 1.600 1.00 0.00 H new ATOM 0 HG SER A 8 -1.630 10.493 3.070 1.00 0.00 H new ATOM 131 N CYS A 9 1.625 9.902 2.477 1.00 0.00 N ATOM 132 CA CYS A 9 2.823 10.678 2.771 1.00 0.00 C ATOM 133 C CYS A 9 3.133 11.677 1.658 1.00 0.00 C ATOM 134 O CYS A 9 4.283 12.076 1.477 1.00 0.00 O ATOM 135 CB CYS A 9 4.015 9.744 2.982 1.00 0.00 C ATOM 136 SG CYS A 9 4.043 8.929 4.599 1.00 0.00 S ATOM 0 H CYS A 9 0.944 9.883 3.236 1.00 0.00 H new ATOM 0 HA CYS A 9 2.638 11.242 3.685 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.007 8.981 2.203 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.936 10.315 2.859 1.00 0.00 H new ATOM 141 N GLY A 10 2.104 12.090 0.926 1.00 0.00 N ATOM 142 CA GLY A 10 2.299 13.060 -0.136 1.00 0.00 C ATOM 143 C GLY A 10 1.950 12.527 -1.512 1.00 0.00 C ATOM 144 O GLY A 10 1.943 13.279 -2.486 1.00 0.00 O ATOM 0 H GLY A 10 1.142 11.772 1.048 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.689 13.940 0.070 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.339 13.385 -0.134 1.00 0.00 H new ATOM 148 N LYS A 11 1.671 11.230 -1.604 1.00 0.00 N ATOM 149 CA LYS A 11 1.337 10.624 -2.885 1.00 0.00 C ATOM 150 C LYS A 11 0.101 9.737 -2.779 1.00 0.00 C ATOM 151 O LYS A 11 -0.290 9.327 -1.686 1.00 0.00 O ATOM 152 CB LYS A 11 2.520 9.813 -3.412 1.00 0.00 C ATOM 153 CG LYS A 11 3.155 10.418 -4.651 1.00 0.00 C ATOM 154 CD LYS A 11 3.555 11.863 -4.411 1.00 0.00 C ATOM 155 CE LYS A 11 4.631 12.313 -5.385 1.00 0.00 C ATOM 156 NZ LYS A 11 4.969 13.754 -5.212 1.00 0.00 N ATOM 0 H LYS A 11 1.670 10.585 -0.814 1.00 0.00 H new ATOM 0 HA LYS A 11 1.114 11.430 -3.584 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.274 9.731 -2.629 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.186 8.801 -3.640 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.033 9.837 -4.934 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.455 10.365 -5.485 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.680 12.505 -4.512 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.917 11.976 -3.389 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.527 11.710 -5.240 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.292 12.140 -6.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.707 14.022 -5.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.120 14.332 -5.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.317 13.915 -4.245 1.00 0.00 H new ATOM 170 N PRO A 12 -0.532 9.433 -3.925 1.00 0.00 N ATOM 171 CA PRO A 12 -1.727 8.604 -3.976 1.00 0.00 C ATOM 172 C PRO A 12 -1.403 7.123 -4.137 1.00 0.00 C ATOM 173 O PRO A 12 -0.707 6.727 -5.072 1.00 0.00 O ATOM 174 CB PRO A 12 -2.446 9.135 -5.214 1.00 0.00 C ATOM 175 CG PRO A 12 -1.370 9.671 -6.109 1.00 0.00 C ATOM 176 CD PRO A 12 -0.134 9.883 -5.266 1.00 0.00 C ATOM 0 HA PRO A 12 -2.313 8.660 -3.059 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.009 8.344 -5.709 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.159 9.915 -4.948 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.164 8.973 -6.920 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.686 10.608 -6.567 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.710 9.307 -5.645 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.170 10.930 -5.261 1.00 0.00 H new ATOM 184 N VAL A 13 -1.923 6.309 -3.225 1.00 0.00 N ATOM 185 CA VAL A 13 -1.679 4.872 -3.256 1.00 0.00 C ATOM 186 C VAL A 13 -2.976 4.079 -3.432 1.00 0.00 C ATOM 187 O VAL A 13 -2.948 2.902 -3.791 1.00 0.00 O ATOM 188 CB VAL A 13 -0.961 4.404 -1.973 1.00 0.00 C ATOM 189 CG1 VAL A 13 0.293 5.231 -1.739 1.00 0.00 C ATOM 190 CG2 VAL A 13 -1.890 4.486 -0.769 1.00 0.00 C ATOM 0 H VAL A 13 -2.516 6.620 -2.455 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.038 4.681 -4.117 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.671 3.361 -2.104 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.789 4.890 -0.831 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.968 5.116 -2.587 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.021 6.281 -1.632 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.360 4.151 0.123 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.217 5.517 -0.631 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.759 3.849 -0.936 1.00 0.00 H new ATOM 200 N SER A 14 -4.112 4.727 -3.180 1.00 0.00 N ATOM 201 CA SER A 14 -5.411 4.073 -3.303 1.00 0.00 C ATOM 202 C SER A 14 -5.636 3.553 -4.719 1.00 0.00 C ATOM 203 O SER A 14 -5.955 2.382 -4.917 1.00 0.00 O ATOM 204 CB SER A 14 -6.530 5.046 -2.923 1.00 0.00 C ATOM 205 OG SER A 14 -6.150 5.860 -1.827 1.00 0.00 O ATOM 0 H SER A 14 -4.158 5.704 -2.890 1.00 0.00 H new ATOM 0 HA SER A 14 -5.424 3.223 -2.621 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.775 5.675 -3.779 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.431 4.487 -2.670 1.00 0.00 H new ATOM 0 HG SER A 14 -6.882 6.473 -1.606 1.00 0.00 H new ATOM 211 N ALA A 15 -5.482 4.432 -5.703 1.00 0.00 N ATOM 212 CA ALA A 15 -5.675 4.052 -7.098 1.00 0.00 C ATOM 213 C ALA A 15 -4.728 2.925 -7.496 1.00 0.00 C ATOM 214 O ALA A 15 -5.033 2.129 -8.385 1.00 0.00 O ATOM 215 CB ALA A 15 -5.478 5.257 -8.006 1.00 0.00 C ATOM 0 H ALA A 15 -5.225 5.409 -5.562 1.00 0.00 H new ATOM 0 HA ALA A 15 -6.697 3.689 -7.212 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.625 4.958 -9.044 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.200 6.031 -7.745 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.468 5.646 -7.880 1.00 0.00 H new ATOM 221 N TYR A 16 -3.577 2.864 -6.835 1.00 0.00 N ATOM 222 CA TYR A 16 -2.579 1.847 -7.126 1.00 0.00 C ATOM 223 C TYR A 16 -2.832 0.573 -6.325 1.00 0.00 C ATOM 224 O TYR A 16 -2.416 -0.517 -6.725 1.00 0.00 O ATOM 225 CB TYR A 16 -1.187 2.390 -6.811 1.00 0.00 C ATOM 226 CG TYR A 16 -0.558 3.147 -7.959 1.00 0.00 C ATOM 227 CD1 TYR A 16 0.056 2.472 -9.007 1.00 0.00 C ATOM 228 CD2 TYR A 16 -0.583 4.535 -7.997 1.00 0.00 C ATOM 229 CE1 TYR A 16 0.633 3.160 -10.056 1.00 0.00 C ATOM 230 CE2 TYR A 16 -0.008 5.230 -9.044 1.00 0.00 C ATOM 231 CZ TYR A 16 0.598 4.537 -10.071 1.00 0.00 C ATOM 232 OH TYR A 16 1.170 5.226 -11.116 1.00 0.00 O ATOM 0 H TYR A 16 -3.314 3.511 -6.092 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.647 1.597 -8.185 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.250 3.048 -5.944 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.537 1.560 -6.534 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.082 1.392 -9.001 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.059 5.080 -7.196 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.110 2.621 -10.861 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.033 6.310 -9.058 1.00 0.00 H new ATOM 0 HH TYR A 16 1.057 6.189 -10.974 1.00 0.00 H new ATOM 242 N PHE A 17 -3.506 0.712 -5.184 1.00 0.00 N ATOM 243 CA PHE A 17 -3.806 -0.435 -4.328 1.00 0.00 C ATOM 244 C PHE A 17 -4.364 -1.592 -5.151 1.00 0.00 C ATOM 245 O PHE A 17 -4.198 -2.759 -4.796 1.00 0.00 O ATOM 246 CB PHE A 17 -4.799 -0.045 -3.228 1.00 0.00 C ATOM 247 CG PHE A 17 -4.154 0.465 -1.964 1.00 0.00 C ATOM 248 CD1 PHE A 17 -2.850 0.940 -1.965 1.00 0.00 C ATOM 249 CD2 PHE A 17 -4.864 0.476 -0.773 1.00 0.00 C ATOM 250 CE1 PHE A 17 -2.267 1.409 -0.803 1.00 0.00 C ATOM 251 CE2 PHE A 17 -4.285 0.945 0.391 1.00 0.00 C ATOM 252 CZ PHE A 17 -2.985 1.412 0.376 1.00 0.00 C ATOM 0 H PHE A 17 -3.854 1.604 -4.832 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.876 -0.758 -3.860 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -5.470 0.722 -3.615 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.413 -0.912 -2.985 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.284 0.943 -2.885 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -5.881 0.114 -0.755 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.250 1.773 -0.817 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -4.849 0.946 1.312 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.531 1.779 1.285 1.00 0.00 H new ATOM 262 N ASN A 18 -5.006 -1.259 -6.267 1.00 0.00 N ATOM 263 CA ASN A 18 -5.547 -2.272 -7.161 1.00 0.00 C ATOM 264 C ASN A 18 -4.416 -3.103 -7.754 1.00 0.00 C ATOM 265 O ASN A 18 -4.522 -4.324 -7.870 1.00 0.00 O ATOM 266 CB ASN A 18 -6.361 -1.618 -8.280 1.00 0.00 C ATOM 267 CG ASN A 18 -7.735 -1.175 -7.813 1.00 0.00 C ATOM 268 OD1 ASN A 18 -8.033 0.018 -7.765 1.00 0.00 O ATOM 269 ND2 ASN A 18 -8.582 -2.139 -7.468 1.00 0.00 N ATOM 0 H ASN A 18 -5.163 -0.298 -6.571 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.205 -2.926 -6.589 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -5.816 -0.756 -8.666 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -6.470 -2.322 -9.105 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -9.521 -1.902 -7.148 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.293 -3.116 -7.523 1.00 0.00 H new ATOM 276 N GLU A 19 -3.323 -2.431 -8.107 1.00 0.00 N ATOM 277 CA GLU A 19 -2.154 -3.109 -8.649 1.00 0.00 C ATOM 278 C GLU A 19 -1.705 -4.212 -7.705 1.00 0.00 C ATOM 279 O GLU A 19 -1.557 -5.368 -8.101 1.00 0.00 O ATOM 280 CB GLU A 19 -1.011 -2.115 -8.869 1.00 0.00 C ATOM 281 CG GLU A 19 -0.077 -2.499 -10.005 1.00 0.00 C ATOM 282 CD GLU A 19 1.383 -2.289 -9.657 1.00 0.00 C ATOM 283 OE1 GLU A 19 1.668 -1.475 -8.754 1.00 0.00 O ATOM 284 OE2 GLU A 19 2.244 -2.938 -10.289 1.00 0.00 O ATOM 0 H GLU A 19 -3.225 -1.419 -8.027 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.424 -3.549 -9.609 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.432 -1.131 -9.074 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.433 -2.030 -7.949 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.238 -3.545 -10.264 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.324 -1.910 -10.888 1.00 0.00 H new ATOM 291 N TYR A 20 -1.512 -3.846 -6.442 1.00 0.00 N ATOM 292 CA TYR A 20 -1.115 -4.807 -5.420 1.00 0.00 C ATOM 293 C TYR A 20 -2.061 -6.003 -5.425 1.00 0.00 C ATOM 294 O TYR A 20 -1.629 -7.154 -5.452 1.00 0.00 O ATOM 295 CB TYR A 20 -1.121 -4.137 -4.043 1.00 0.00 C ATOM 296 CG TYR A 20 -0.994 -5.101 -2.883 1.00 0.00 C ATOM 297 CD1 TYR A 20 -2.106 -5.771 -2.388 1.00 0.00 C ATOM 298 CD2 TYR A 20 0.234 -5.334 -2.281 1.00 0.00 C ATOM 299 CE1 TYR A 20 -1.995 -6.650 -1.328 1.00 0.00 C ATOM 300 CE2 TYR A 20 0.353 -6.211 -1.218 1.00 0.00 C ATOM 301 CZ TYR A 20 -0.764 -6.867 -0.747 1.00 0.00 C ATOM 302 OH TYR A 20 -0.650 -7.741 0.310 1.00 0.00 O ATOM 0 H TYR A 20 -1.624 -2.891 -6.102 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.107 -5.158 -5.639 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.301 -3.420 -3.997 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.046 -3.571 -3.931 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.073 -5.602 -2.839 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.111 -4.822 -2.648 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.869 -7.165 -0.956 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.316 -6.381 -0.760 1.00 0.00 H new ATOM 0 HH TYR A 20 0.285 -7.781 0.602 1.00 0.00 H new ATOM 312 N GLN A 21 -3.355 -5.712 -5.409 1.00 0.00 N ATOM 313 CA GLN A 21 -4.375 -6.754 -5.417 1.00 0.00 C ATOM 314 C GLN A 21 -4.211 -7.661 -6.632 1.00 0.00 C ATOM 315 O GLN A 21 -4.011 -8.868 -6.495 1.00 0.00 O ATOM 316 CB GLN A 21 -5.771 -6.131 -5.415 1.00 0.00 C ATOM 317 CG GLN A 21 -6.894 -7.155 -5.432 1.00 0.00 C ATOM 318 CD GLN A 21 -8.124 -6.681 -4.683 1.00 0.00 C ATOM 319 OE1 GLN A 21 -9.146 -6.356 -5.288 1.00 0.00 O ATOM 320 NE2 GLN A 21 -8.030 -6.638 -3.360 1.00 0.00 N ATOM 0 H GLN A 21 -3.724 -4.761 -5.390 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.254 -7.356 -4.516 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -5.878 -5.502 -4.531 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -5.871 -5.480 -6.284 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -7.164 -7.376 -6.465 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -6.539 -8.086 -4.989 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.163 -6.917 -2.901 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -8.825 -6.326 -2.802 1.00 0.00 H new ATOM 329 N ARG A 22 -4.296 -7.072 -7.820 1.00 0.00 N ATOM 330 CA ARG A 22 -4.150 -7.829 -9.058 1.00 0.00 C ATOM 331 C ARG A 22 -2.874 -8.659 -9.034 1.00 0.00 C ATOM 332 O ARG A 22 -2.891 -9.855 -9.324 1.00 0.00 O ATOM 333 CB ARG A 22 -4.130 -6.883 -10.259 1.00 0.00 C ATOM 334 CG ARG A 22 -5.436 -6.134 -10.465 1.00 0.00 C ATOM 335 CD ARG A 22 -5.408 -5.300 -11.736 1.00 0.00 C ATOM 336 NE ARG A 22 -6.750 -5.018 -12.235 1.00 0.00 N ATOM 337 CZ ARG A 22 -7.016 -4.089 -13.148 1.00 0.00 C ATOM 338 NH1 ARG A 22 -6.035 -3.357 -13.656 1.00 0.00 N ATOM 339 NH2 ARG A 22 -8.264 -3.890 -13.552 1.00 0.00 N ATOM 0 H ARG A 22 -4.465 -6.075 -7.952 1.00 0.00 H new ATOM 0 HA ARG A 22 -5.003 -8.502 -9.148 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.324 -6.161 -10.129 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.903 -7.456 -11.158 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.260 -6.845 -10.514 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.624 -5.487 -9.608 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.889 -4.361 -11.542 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -4.839 -5.827 -12.503 1.00 0.00 H new ATOM 0 HE ARG A 22 -7.527 -5.564 -11.863 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.075 -3.506 -13.347 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.240 -2.645 -14.356 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -9.022 -4.450 -13.162 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -8.466 -3.177 -14.253 1.00 0.00 H new ATOM 353 N ARG A 23 -1.766 -8.015 -8.683 1.00 0.00 N ATOM 354 CA ARG A 23 -0.475 -8.689 -8.630 1.00 0.00 C ATOM 355 C ARG A 23 -0.475 -9.813 -7.600 1.00 0.00 C ATOM 356 O ARG A 23 -0.323 -10.984 -7.946 1.00 0.00 O ATOM 357 CB ARG A 23 0.631 -7.698 -8.326 1.00 0.00 C ATOM 358 CG ARG A 23 1.447 -7.377 -9.560 1.00 0.00 C ATOM 359 CD ARG A 23 0.874 -6.187 -10.305 1.00 0.00 C ATOM 360 NE ARG A 23 1.599 -5.912 -11.543 1.00 0.00 N ATOM 361 CZ ARG A 23 1.383 -6.562 -12.683 1.00 0.00 C ATOM 362 NH1 ARG A 23 0.469 -7.521 -12.741 1.00 0.00 N ATOM 363 NH2 ARG A 23 2.083 -6.255 -13.766 1.00 0.00 N ATOM 0 H ARG A 23 -1.737 -7.027 -8.431 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.293 -9.131 -9.610 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.199 -6.781 -7.926 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.283 -8.106 -7.554 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.477 -7.167 -9.273 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.470 -8.245 -10.219 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.175 -6.374 -10.534 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.908 -5.307 -9.663 1.00 0.00 H new ATOM 0 HE ARG A 23 2.310 -5.181 -11.533 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.071 -7.762 -11.910 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.306 -8.018 -13.617 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.788 -5.519 -13.726 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.916 -6.754 -14.640 1.00 0.00 H new ATOM 377 N VAL A 24 -0.650 -9.449 -6.332 1.00 0.00 N ATOM 378 CA VAL A 24 -0.671 -10.429 -5.250 1.00 0.00 C ATOM 379 C VAL A 24 -1.589 -11.601 -5.587 1.00 0.00 C ATOM 380 O VAL A 24 -1.333 -12.737 -5.190 1.00 0.00 O ATOM 381 CB VAL A 24 -1.132 -9.791 -3.922 1.00 0.00 C ATOM 382 CG1 VAL A 24 -1.155 -10.828 -2.809 1.00 0.00 C ATOM 383 CG2 VAL A 24 -0.236 -8.619 -3.551 1.00 0.00 C ATOM 0 H VAL A 24 -0.779 -8.484 -6.029 1.00 0.00 H new ATOM 0 HA VAL A 24 0.349 -10.794 -5.133 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.146 -9.414 -4.056 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.482 -10.359 -1.881 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.844 -11.630 -3.073 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.155 -11.239 -2.674 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.577 -8.183 -2.612 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.790 -8.968 -3.437 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.278 -7.866 -4.338 1.00 0.00 H new ATOM 393 N ALA A 25 -2.658 -11.315 -6.323 1.00 0.00 N ATOM 394 CA ALA A 25 -3.612 -12.344 -6.717 1.00 0.00 C ATOM 395 C ALA A 25 -2.937 -13.425 -7.554 1.00 0.00 C ATOM 396 O ALA A 25 -3.014 -14.611 -7.234 1.00 0.00 O ATOM 397 CB ALA A 25 -4.770 -11.725 -7.486 1.00 0.00 C ATOM 0 H ALA A 25 -2.885 -10.379 -6.658 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.000 -12.810 -5.812 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.474 -12.506 -7.774 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.276 -10.994 -6.855 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -4.390 -11.231 -8.381 1.00 0.00 H new ATOM 403 N ASP A 26 -2.272 -13.006 -8.626 1.00 0.00 N ATOM 404 CA ASP A 26 -1.579 -13.939 -9.507 1.00 0.00 C ATOM 405 C ASP A 26 -0.460 -14.657 -8.763 1.00 0.00 C ATOM 406 O ASP A 26 -0.257 -15.859 -8.939 1.00 0.00 O ATOM 407 CB ASP A 26 -1.011 -13.198 -10.720 1.00 0.00 C ATOM 408 CG ASP A 26 -2.075 -12.868 -11.749 1.00 0.00 C ATOM 409 OD1 ASP A 26 -3.198 -13.404 -11.634 1.00 0.00 O ATOM 410 OD2 ASP A 26 -1.785 -12.073 -12.668 1.00 0.00 O ATOM 0 H ASP A 26 -2.198 -12.028 -8.905 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.298 -14.683 -9.849 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -0.533 -12.276 -10.388 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -0.237 -13.809 -11.185 1.00 0.00 H new ATOM 415 N GLY A 27 0.264 -13.916 -7.929 1.00 0.00 N ATOM 416 CA GLY A 27 1.343 -14.509 -7.161 1.00 0.00 C ATOM 417 C GLY A 27 2.665 -13.785 -7.342 1.00 0.00 C ATOM 418 O GLY A 27 3.728 -14.402 -7.273 1.00 0.00 O ATOM 0 H GLY A 27 0.123 -12.918 -7.772 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.075 -14.506 -6.105 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.462 -15.551 -7.456 1.00 0.00 H new ATOM 422 N GLU A 28 2.605 -12.474 -7.559 1.00 0.00 N ATOM 423 CA GLU A 28 3.807 -11.679 -7.743 1.00 0.00 C ATOM 424 C GLU A 28 4.241 -11.031 -6.433 1.00 0.00 C ATOM 425 O GLU A 28 3.419 -10.783 -5.552 1.00 0.00 O ATOM 426 CB GLU A 28 3.574 -10.604 -8.803 1.00 0.00 C ATOM 427 CG GLU A 28 3.277 -11.169 -10.178 1.00 0.00 C ATOM 428 CD GLU A 28 2.103 -10.489 -10.852 1.00 0.00 C ATOM 429 OE1 GLU A 28 0.956 -10.711 -10.410 1.00 0.00 O ATOM 430 OE2 GLU A 28 2.328 -9.738 -11.824 1.00 0.00 O ATOM 0 H GLU A 28 1.735 -11.943 -7.611 1.00 0.00 H new ATOM 0 HA GLU A 28 4.603 -12.345 -8.077 1.00 0.00 H new ATOM 0 HB2 GLU A 28 2.743 -9.971 -8.491 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.456 -9.966 -8.863 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.161 -11.065 -10.807 1.00 0.00 H new ATOM 0 HG3 GLU A 28 3.072 -12.236 -10.091 1.00 0.00 H new ATOM 437 N ASP A 29 5.536 -10.762 -6.313 1.00 0.00 N ATOM 438 CA ASP A 29 6.076 -10.134 -5.114 1.00 0.00 C ATOM 439 C ASP A 29 5.499 -8.731 -4.942 1.00 0.00 C ATOM 440 O ASP A 29 5.813 -7.829 -5.719 1.00 0.00 O ATOM 441 CB ASP A 29 7.607 -10.058 -5.169 1.00 0.00 C ATOM 442 CG ASP A 29 8.148 -9.733 -6.551 1.00 0.00 C ATOM 443 OD1 ASP A 29 7.677 -10.337 -7.536 1.00 0.00 O ATOM 444 OD2 ASP A 29 9.065 -8.889 -6.642 1.00 0.00 O ATOM 0 H ASP A 29 6.231 -10.969 -7.031 1.00 0.00 H new ATOM 0 HA ASP A 29 5.790 -10.749 -4.261 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.951 -9.300 -4.465 1.00 0.00 H new ATOM 0 HB3 ASP A 29 8.022 -11.010 -4.840 1.00 0.00 H new ATOM 449 N PRO A 30 4.636 -8.524 -3.932 1.00 0.00 N ATOM 450 CA PRO A 30 4.034 -7.214 -3.680 1.00 0.00 C ATOM 451 C PRO A 30 5.088 -6.123 -3.587 1.00 0.00 C ATOM 452 O PRO A 30 4.885 -5.010 -4.072 1.00 0.00 O ATOM 453 CB PRO A 30 3.319 -7.391 -2.343 1.00 0.00 C ATOM 454 CG PRO A 30 3.055 -8.855 -2.247 1.00 0.00 C ATOM 455 CD PRO A 30 4.201 -9.530 -2.947 1.00 0.00 C ATOM 0 HA PRO A 30 3.365 -6.906 -4.484 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.937 -7.045 -1.514 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.392 -6.818 -2.311 1.00 0.00 H new ATOM 0 HG2 PRO A 30 2.992 -9.173 -1.206 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.105 -9.112 -2.717 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.002 -9.786 -2.253 1.00 0.00 H new ATOM 0 HD3 PRO A 30 3.889 -10.456 -3.429 1.00 0.00 H new ATOM 463 N LYS A 31 6.231 -6.455 -2.989 1.00 0.00 N ATOM 464 CA LYS A 31 7.331 -5.505 -2.871 1.00 0.00 C ATOM 465 C LYS A 31 7.615 -4.872 -4.228 1.00 0.00 C ATOM 466 O LYS A 31 7.773 -3.655 -4.338 1.00 0.00 O ATOM 467 CB LYS A 31 8.580 -6.199 -2.332 1.00 0.00 C ATOM 468 CG LYS A 31 9.016 -5.688 -0.968 1.00 0.00 C ATOM 469 CD LYS A 31 9.553 -6.812 -0.096 1.00 0.00 C ATOM 470 CE LYS A 31 10.675 -6.328 0.806 1.00 0.00 C ATOM 471 NZ LYS A 31 10.156 -5.704 2.054 1.00 0.00 N ATOM 0 H LYS A 31 6.417 -7.371 -2.581 1.00 0.00 H new ATOM 0 HA LYS A 31 7.047 -4.721 -2.169 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.391 -7.271 -2.267 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.397 -6.062 -3.041 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.784 -4.925 -1.093 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.171 -5.212 -0.470 1.00 0.00 H new ATOM 0 HD2 LYS A 31 8.746 -7.220 0.512 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.916 -7.622 -0.728 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.322 -7.167 1.062 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.288 -5.606 0.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 10.954 -5.387 2.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.559 -4.888 1.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.592 -6.401 2.582 1.00 0.00 H new ATOM 485 N ASP A 32 7.612 -5.700 -5.267 1.00 0.00 N ATOM 486 CA ASP A 32 7.784 -5.209 -6.625 1.00 0.00 C ATOM 487 C ASP A 32 6.646 -4.260 -6.967 1.00 0.00 C ATOM 488 O ASP A 32 6.858 -3.188 -7.536 1.00 0.00 O ATOM 489 CB ASP A 32 7.796 -6.370 -7.618 1.00 0.00 C ATOM 490 CG ASP A 32 9.097 -6.459 -8.391 1.00 0.00 C ATOM 491 OD1 ASP A 32 9.741 -5.408 -8.593 1.00 0.00 O ATOM 492 OD2 ASP A 32 9.473 -7.580 -8.794 1.00 0.00 O ATOM 0 H ASP A 32 7.493 -6.710 -5.193 1.00 0.00 H new ATOM 0 HA ASP A 32 8.737 -4.684 -6.690 1.00 0.00 H new ATOM 0 HB2 ASP A 32 7.631 -7.304 -7.082 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.968 -6.254 -8.318 1.00 0.00 H new ATOM 497 N VAL A 33 5.435 -4.666 -6.601 1.00 0.00 N ATOM 498 CA VAL A 33 4.255 -3.855 -6.843 1.00 0.00 C ATOM 499 C VAL A 33 4.407 -2.486 -6.196 1.00 0.00 C ATOM 500 O VAL A 33 4.130 -1.466 -6.820 1.00 0.00 O ATOM 501 CB VAL A 33 2.979 -4.527 -6.297 1.00 0.00 C ATOM 502 CG1 VAL A 33 1.755 -3.669 -6.587 1.00 0.00 C ATOM 503 CG2 VAL A 33 2.820 -5.925 -6.879 1.00 0.00 C ATOM 0 H VAL A 33 5.248 -5.554 -6.135 1.00 0.00 H new ATOM 0 HA VAL A 33 4.158 -3.747 -7.923 1.00 0.00 H new ATOM 0 HB VAL A 33 3.073 -4.622 -5.215 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.865 -4.160 -6.194 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.872 -2.695 -6.111 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.651 -3.536 -7.664 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.914 -6.383 -6.482 1.00 0.00 H new ATOM 0 HG22 VAL A 33 2.749 -5.861 -7.965 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.683 -6.533 -6.607 1.00 0.00 H new ATOM 513 N LEU A 34 4.864 -2.471 -4.945 1.00 0.00 N ATOM 514 CA LEU A 34 5.058 -1.218 -4.221 1.00 0.00 C ATOM 515 C LEU A 34 5.858 -0.238 -5.064 1.00 0.00 C ATOM 516 O LEU A 34 5.578 0.961 -5.078 1.00 0.00 O ATOM 517 CB LEU A 34 5.774 -1.465 -2.891 1.00 0.00 C ATOM 518 CG LEU A 34 4.867 -1.898 -1.734 1.00 0.00 C ATOM 519 CD1 LEU A 34 4.057 -0.717 -1.223 1.00 0.00 C ATOM 520 CD2 LEU A 34 3.947 -3.026 -2.168 1.00 0.00 C ATOM 0 H LEU A 34 5.105 -3.308 -4.415 1.00 0.00 H new ATOM 0 HA LEU A 34 4.077 -0.791 -4.014 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.534 -2.231 -3.042 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.295 -0.552 -2.602 1.00 0.00 H new ATOM 0 HG LEU A 34 5.497 -2.263 -0.922 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.418 -1.042 -0.402 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.733 0.062 -0.871 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.439 -0.324 -2.030 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.311 -3.319 -1.332 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.324 -2.689 -2.997 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.544 -3.880 -2.487 1.00 0.00 H new ATOM 532 N ASP A 35 6.843 -0.761 -5.785 1.00 0.00 N ATOM 533 CA ASP A 35 7.653 0.064 -6.662 1.00 0.00 C ATOM 534 C ASP A 35 6.779 0.660 -7.760 1.00 0.00 C ATOM 535 O ASP A 35 6.993 1.789 -8.201 1.00 0.00 O ATOM 536 CB ASP A 35 8.787 -0.758 -7.278 1.00 0.00 C ATOM 537 CG ASP A 35 9.989 0.092 -7.640 1.00 0.00 C ATOM 538 OD1 ASP A 35 9.832 1.326 -7.748 1.00 0.00 O ATOM 539 OD2 ASP A 35 11.086 -0.477 -7.816 1.00 0.00 O ATOM 0 H ASP A 35 7.096 -1.749 -5.777 1.00 0.00 H new ATOM 0 HA ASP A 35 8.094 0.871 -6.077 1.00 0.00 H new ATOM 0 HB2 ASP A 35 9.093 -1.533 -6.576 1.00 0.00 H new ATOM 0 HB3 ASP A 35 8.421 -1.264 -8.172 1.00 0.00 H new ATOM 544 N ASP A 36 5.775 -0.109 -8.177 1.00 0.00 N ATOM 545 CA ASP A 36 4.832 0.335 -9.196 1.00 0.00 C ATOM 546 C ASP A 36 3.760 1.223 -8.572 1.00 0.00 C ATOM 547 O ASP A 36 3.394 2.259 -9.126 1.00 0.00 O ATOM 548 CB ASP A 36 4.180 -0.874 -9.873 1.00 0.00 C ATOM 549 CG ASP A 36 5.115 -1.566 -10.847 1.00 0.00 C ATOM 550 OD1 ASP A 36 6.315 -1.698 -10.525 1.00 0.00 O ATOM 551 OD2 ASP A 36 4.647 -1.976 -11.929 1.00 0.00 O ATOM 0 H ASP A 36 5.595 -1.048 -7.821 1.00 0.00 H new ATOM 0 HA ASP A 36 5.374 0.911 -9.946 1.00 0.00 H new ATOM 0 HB2 ASP A 36 3.862 -1.586 -9.111 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.283 -0.551 -10.402 1.00 0.00 H new ATOM 556 N LEU A 37 3.275 0.810 -7.404 1.00 0.00 N ATOM 557 CA LEU A 37 2.266 1.564 -6.670 1.00 0.00 C ATOM 558 C LEU A 37 2.651 3.035 -6.585 1.00 0.00 C ATOM 559 O LEU A 37 1.867 3.919 -6.931 1.00 0.00 O ATOM 560 CB LEU A 37 2.113 0.989 -5.261 1.00 0.00 C ATOM 561 CG LEU A 37 1.130 -0.177 -5.135 1.00 0.00 C ATOM 562 CD1 LEU A 37 1.733 -1.305 -4.315 1.00 0.00 C ATOM 563 CD2 LEU A 37 -0.171 0.292 -4.506 1.00 0.00 C ATOM 0 H LEU A 37 3.569 -0.051 -6.943 1.00 0.00 H new ATOM 0 HA LEU A 37 1.318 1.482 -7.201 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.091 0.657 -4.913 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.791 1.788 -4.593 1.00 0.00 H new ATOM 0 HG LEU A 37 0.920 -0.554 -6.136 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.016 -2.123 -4.239 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.641 -1.662 -4.800 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.975 -0.940 -3.317 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.859 -0.549 -4.424 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.029 0.696 -3.513 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.618 1.067 -5.129 1.00 0.00 H new ATOM 575 N GLY A 38 3.873 3.284 -6.128 1.00 0.00 N ATOM 576 CA GLY A 38 4.364 4.641 -6.011 1.00 0.00 C ATOM 577 C GLY A 38 4.179 5.209 -4.619 1.00 0.00 C ATOM 578 O GLY A 38 3.543 6.249 -4.445 1.00 0.00 O ATOM 0 H GLY A 38 4.534 2.565 -5.835 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.422 4.664 -6.271 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.845 5.275 -6.730 1.00 0.00 H new ATOM 582 N LEU A 39 4.746 4.533 -3.627 1.00 0.00 N ATOM 583 CA LEU A 39 4.633 4.968 -2.240 1.00 0.00 C ATOM 584 C LEU A 39 6.006 5.272 -1.648 1.00 0.00 C ATOM 585 O LEU A 39 6.704 4.372 -1.180 1.00 0.00 O ATOM 586 CB LEU A 39 3.928 3.895 -1.407 1.00 0.00 C ATOM 587 CG LEU A 39 2.961 3.000 -2.185 1.00 0.00 C ATOM 588 CD1 LEU A 39 3.720 1.933 -2.956 1.00 0.00 C ATOM 589 CD2 LEU A 39 1.951 2.365 -1.247 1.00 0.00 C ATOM 0 H LEU A 39 5.290 3.680 -3.758 1.00 0.00 H new ATOM 0 HA LEU A 39 4.042 5.884 -2.218 1.00 0.00 H new ATOM 0 HB2 LEU A 39 4.685 3.265 -0.939 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.378 4.384 -0.603 1.00 0.00 H new ATOM 0 HG LEU A 39 2.422 3.620 -2.901 1.00 0.00 H new ATOM 0 HD11 LEU A 39 3.014 1.307 -3.502 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.403 2.409 -3.660 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.288 1.316 -2.260 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.272 1.732 -1.818 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.473 1.760 -0.505 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.382 3.146 -0.743 1.00 0.00 H new ATOM 601 N LYS A 40 6.387 6.547 -1.670 1.00 0.00 N ATOM 602 CA LYS A 40 7.677 6.972 -1.136 1.00 0.00 C ATOM 603 C LYS A 40 7.841 6.533 0.314 1.00 0.00 C ATOM 604 O LYS A 40 6.859 6.363 1.037 1.00 0.00 O ATOM 605 CB LYS A 40 7.818 8.492 -1.237 1.00 0.00 C ATOM 606 CG LYS A 40 8.622 8.948 -2.443 1.00 0.00 C ATOM 607 CD LYS A 40 10.092 9.124 -2.099 1.00 0.00 C ATOM 608 CE LYS A 40 10.689 10.333 -2.799 1.00 0.00 C ATOM 609 NZ LYS A 40 10.486 11.585 -2.017 1.00 0.00 N ATOM 0 H LYS A 40 5.820 7.304 -2.052 1.00 0.00 H new ATOM 0 HA LYS A 40 8.459 6.499 -1.730 1.00 0.00 H new ATOM 0 HB2 LYS A 40 6.825 8.939 -1.283 1.00 0.00 H new ATOM 0 HB3 LYS A 40 8.294 8.866 -0.331 1.00 0.00 H new ATOM 0 HG2 LYS A 40 8.520 8.218 -3.246 1.00 0.00 H new ATOM 0 HG3 LYS A 40 8.219 9.890 -2.815 1.00 0.00 H new ATOM 0 HD2 LYS A 40 10.203 9.236 -1.020 1.00 0.00 H new ATOM 0 HD3 LYS A 40 10.643 8.228 -2.385 1.00 0.00 H new ATOM 0 HE2 LYS A 40 11.756 10.172 -2.955 1.00 0.00 H new ATOM 0 HE3 LYS A 40 10.235 10.443 -3.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 10.908 12.386 -2.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 9.468 11.753 -1.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 10.941 11.491 -1.086 1.00 0.00 H new ATOM 623 N ARG A 41 9.090 6.357 0.736 1.00 0.00 N ATOM 624 CA ARG A 41 9.385 5.937 2.102 1.00 0.00 C ATOM 625 C ARG A 41 8.781 4.568 2.393 1.00 0.00 C ATOM 626 O ARG A 41 7.647 4.284 2.009 1.00 0.00 O ATOM 627 CB ARG A 41 8.847 6.963 3.101 1.00 0.00 C ATOM 628 CG ARG A 41 9.415 8.360 2.908 1.00 0.00 C ATOM 629 CD ARG A 41 10.525 8.655 3.905 1.00 0.00 C ATOM 630 NE ARG A 41 11.845 8.353 3.360 1.00 0.00 N ATOM 631 CZ ARG A 41 12.969 8.436 4.065 1.00 0.00 C ATOM 632 NH1 ARG A 41 12.931 8.811 5.337 1.00 0.00 N ATOM 633 NH2 ARG A 41 14.132 8.145 3.498 1.00 0.00 N ATOM 0 H ARG A 41 9.914 6.499 0.152 1.00 0.00 H new ATOM 0 HA ARG A 41 10.468 5.868 2.207 1.00 0.00 H new ATOM 0 HB2 ARG A 41 7.761 7.007 3.014 1.00 0.00 H new ATOM 0 HB3 ARG A 41 9.073 6.625 4.112 1.00 0.00 H new ATOM 0 HG2 ARG A 41 9.800 8.460 1.893 1.00 0.00 H new ATOM 0 HG3 ARG A 41 8.619 9.096 3.020 1.00 0.00 H new ATOM 0 HD2 ARG A 41 10.484 9.705 4.193 1.00 0.00 H new ATOM 0 HD3 ARG A 41 10.364 8.070 4.810 1.00 0.00 H new ATOM 0 HE ARG A 41 11.908 8.062 2.384 1.00 0.00 H new ATOM 0 HH11 ARG A 41 12.038 9.036 5.776 1.00 0.00 H new ATOM 0 HH12 ARG A 41 13.795 8.874 5.876 1.00 0.00 H new ATOM 0 HH21 ARG A 41 14.165 7.857 2.520 1.00 0.00 H new ATOM 0 HH22 ARG A 41 14.994 8.209 4.040 1.00 0.00 H new ATOM 647 N TYR A 42 9.546 3.724 3.077 1.00 0.00 N ATOM 648 CA TYR A 42 9.081 2.388 3.427 1.00 0.00 C ATOM 649 C TYR A 42 8.118 2.432 4.613 1.00 0.00 C ATOM 650 O TYR A 42 7.362 1.488 4.844 1.00 0.00 O ATOM 651 CB TYR A 42 10.271 1.479 3.748 1.00 0.00 C ATOM 652 CG TYR A 42 10.910 1.756 5.090 1.00 0.00 C ATOM 653 CD1 TYR A 42 10.298 1.348 6.268 1.00 0.00 C ATOM 654 CD2 TYR A 42 12.124 2.426 5.178 1.00 0.00 C ATOM 655 CE1 TYR A 42 10.878 1.599 7.496 1.00 0.00 C ATOM 656 CE2 TYR A 42 12.711 2.680 6.403 1.00 0.00 C ATOM 657 CZ TYR A 42 12.083 2.265 7.559 1.00 0.00 C ATOM 658 OH TYR A 42 12.663 2.515 8.781 1.00 0.00 O ATOM 0 H TYR A 42 10.489 3.941 3.399 1.00 0.00 H new ATOM 0 HA TYR A 42 8.545 1.983 2.569 1.00 0.00 H new ATOM 0 HB2 TYR A 42 9.940 0.441 3.722 1.00 0.00 H new ATOM 0 HB3 TYR A 42 11.024 1.593 2.968 1.00 0.00 H new ATOM 0 HD1 TYR A 42 9.354 0.826 6.223 1.00 0.00 H new ATOM 0 HD2 TYR A 42 12.617 2.754 4.275 1.00 0.00 H new ATOM 0 HE1 TYR A 42 10.389 1.275 8.403 1.00 0.00 H new ATOM 0 HE2 TYR A 42 13.656 3.200 6.455 1.00 0.00 H new ATOM 0 HH TYR A 42 13.509 2.992 8.650 1.00 0.00 H new ATOM 668 N CYS A 43 8.139 3.539 5.357 1.00 0.00 N ATOM 669 CA CYS A 43 7.258 3.706 6.510 1.00 0.00 C ATOM 670 C CYS A 43 5.821 3.338 6.150 1.00 0.00 C ATOM 671 O CYS A 43 5.042 2.915 7.003 1.00 0.00 O ATOM 672 CB CYS A 43 7.319 5.148 7.016 1.00 0.00 C ATOM 673 SG CYS A 43 6.953 6.394 5.756 1.00 0.00 S ATOM 0 H CYS A 43 8.756 4.332 5.181 1.00 0.00 H new ATOM 0 HA CYS A 43 7.598 3.037 7.301 1.00 0.00 H new ATOM 0 HB2 CYS A 43 6.614 5.262 7.839 1.00 0.00 H new ATOM 0 HB3 CYS A 43 8.314 5.337 7.420 1.00 0.00 H new ATOM 678 N CYS A 44 5.488 3.493 4.874 1.00 0.00 N ATOM 679 CA CYS A 44 4.154 3.169 4.378 1.00 0.00 C ATOM 680 C CYS A 44 4.072 1.698 3.992 1.00 0.00 C ATOM 681 O CYS A 44 3.225 0.961 4.495 1.00 0.00 O ATOM 682 CB CYS A 44 3.807 4.041 3.166 1.00 0.00 C ATOM 683 SG CYS A 44 4.554 5.689 3.181 1.00 0.00 S ATOM 0 H CYS A 44 6.127 3.843 4.160 1.00 0.00 H new ATOM 0 HA CYS A 44 3.437 3.367 5.175 1.00 0.00 H new ATOM 0 HB2 CYS A 44 4.122 3.522 2.260 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.724 4.149 3.111 1.00 0.00 H new ATOM 688 N ARG A 45 4.971 1.272 3.109 1.00 0.00 N ATOM 689 CA ARG A 45 4.995 -0.114 2.647 1.00 0.00 C ATOM 690 C ARG A 45 4.895 -1.087 3.815 1.00 0.00 C ATOM 691 O ARG A 45 4.017 -1.946 3.837 1.00 0.00 O ATOM 692 CB ARG A 45 6.275 -0.401 1.858 1.00 0.00 C ATOM 693 CG ARG A 45 6.519 0.553 0.700 1.00 0.00 C ATOM 694 CD ARG A 45 8.005 0.778 0.472 1.00 0.00 C ATOM 695 NE ARG A 45 8.450 0.230 -0.806 1.00 0.00 N ATOM 696 CZ ARG A 45 9.712 -0.095 -1.071 1.00 0.00 C ATOM 697 NH1 ARG A 45 10.653 0.072 -0.151 1.00 0.00 N ATOM 698 NH2 ARG A 45 10.034 -0.590 -2.258 1.00 0.00 N ATOM 0 H ARG A 45 5.692 1.865 2.699 1.00 0.00 H new ATOM 0 HA ARG A 45 4.131 -0.254 1.997 1.00 0.00 H new ATOM 0 HB2 ARG A 45 7.126 -0.355 2.538 1.00 0.00 H new ATOM 0 HB3 ARG A 45 6.230 -1.419 1.472 1.00 0.00 H new ATOM 0 HG2 ARG A 45 6.067 0.151 -0.207 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.032 1.507 0.903 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.219 1.846 0.503 1.00 0.00 H new ATOM 0 HD3 ARG A 45 8.570 0.316 1.281 1.00 0.00 H new ATOM 0 HE ARG A 45 7.753 0.088 -1.537 1.00 0.00 H new ATOM 0 HH11 ARG A 45 10.410 0.451 0.764 1.00 0.00 H new ATOM 0 HH12 ARG A 45 11.620 -0.179 -0.359 1.00 0.00 H new ATOM 0 HH21 ARG A 45 9.314 -0.722 -2.968 1.00 0.00 H new ATOM 0 HH22 ARG A 45 11.002 -0.839 -2.461 1.00 0.00 H new ATOM 712 N ARG A 46 5.802 -0.947 4.786 1.00 0.00 N ATOM 713 CA ARG A 46 5.835 -1.827 5.959 1.00 0.00 C ATOM 714 C ARG A 46 4.432 -2.162 6.453 1.00 0.00 C ATOM 715 O ARG A 46 4.119 -3.321 6.731 1.00 0.00 O ATOM 716 CB ARG A 46 6.627 -1.171 7.091 1.00 0.00 C ATOM 717 CG ARG A 46 5.955 0.067 7.664 1.00 0.00 C ATOM 718 CD ARG A 46 6.887 0.830 8.591 1.00 0.00 C ATOM 719 NE ARG A 46 6.223 1.971 9.216 1.00 0.00 N ATOM 720 CZ ARG A 46 6.640 2.544 10.341 1.00 0.00 C ATOM 721 NH1 ARG A 46 7.718 2.086 10.964 1.00 0.00 N ATOM 722 NH2 ARG A 46 5.979 3.578 10.845 1.00 0.00 N ATOM 0 H ARG A 46 6.527 -0.229 4.783 1.00 0.00 H new ATOM 0 HA ARG A 46 6.322 -2.754 5.656 1.00 0.00 H new ATOM 0 HB2 ARG A 46 6.773 -1.898 7.890 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.616 -0.900 6.722 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.636 0.719 6.850 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.057 -0.225 8.209 1.00 0.00 H new ATOM 0 HD2 ARG A 46 7.259 0.158 9.365 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.753 1.178 8.028 1.00 0.00 H new ATOM 0 HE ARG A 46 5.391 2.350 8.763 1.00 0.00 H new ATOM 0 HH11 ARG A 46 8.230 1.292 10.580 1.00 0.00 H new ATOM 0 HH12 ARG A 46 8.035 2.528 11.827 1.00 0.00 H new ATOM 0 HH21 ARG A 46 5.150 3.934 10.369 1.00 0.00 H new ATOM 0 HH22 ARG A 46 6.300 4.017 11.708 1.00 0.00 H new ATOM 736 N MET A 47 3.591 -1.142 6.551 1.00 0.00 N ATOM 737 CA MET A 47 2.219 -1.327 6.999 1.00 0.00 C ATOM 738 C MET A 47 1.347 -1.841 5.860 1.00 0.00 C ATOM 739 O MET A 47 0.385 -2.577 6.081 1.00 0.00 O ATOM 740 CB MET A 47 1.654 -0.008 7.526 1.00 0.00 C ATOM 741 CG MET A 47 2.438 0.570 8.692 1.00 0.00 C ATOM 742 SD MET A 47 1.621 1.988 9.447 1.00 0.00 S ATOM 743 CE MET A 47 0.884 2.767 8.012 1.00 0.00 C ATOM 0 H MET A 47 3.835 -0.178 6.326 1.00 0.00 H new ATOM 0 HA MET A 47 2.218 -2.064 7.802 1.00 0.00 H new ATOM 0 HB2 MET A 47 1.637 0.720 6.715 1.00 0.00 H new ATOM 0 HB3 MET A 47 0.621 -0.164 7.836 1.00 0.00 H new ATOM 0 HG2 MET A 47 2.583 -0.204 9.446 1.00 0.00 H new ATOM 0 HG3 MET A 47 3.428 0.868 8.346 1.00 0.00 H new ATOM 0 HE1 MET A 47 0.804 3.841 8.182 1.00 0.00 H new ATOM 0 HE2 MET A 47 1.508 2.583 7.137 1.00 0.00 H new ATOM 0 HE3 MET A 47 -0.110 2.352 7.843 1.00 0.00 H new ATOM 753 N LEU A 48 1.694 -1.443 4.641 1.00 0.00 N ATOM 754 CA LEU A 48 0.936 -1.833 3.460 1.00 0.00 C ATOM 755 C LEU A 48 1.275 -3.247 3.004 1.00 0.00 C ATOM 756 O LEU A 48 0.450 -4.154 3.105 1.00 0.00 O ATOM 757 CB LEU A 48 1.197 -0.851 2.317 1.00 0.00 C ATOM 758 CG LEU A 48 0.966 0.612 2.679 1.00 0.00 C ATOM 759 CD1 LEU A 48 1.859 1.525 1.856 1.00 0.00 C ATOM 760 CD2 LEU A 48 -0.495 0.983 2.489 1.00 0.00 C ATOM 0 H LEU A 48 2.499 -0.848 4.446 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.119 -1.812 3.732 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.226 -0.971 1.979 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.553 -1.111 1.477 1.00 0.00 H new ATOM 0 HG LEU A 48 1.224 0.745 3.730 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.674 2.562 2.134 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.904 1.279 2.046 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.641 1.389 0.797 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.642 2.031 2.752 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -0.777 0.827 1.448 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.116 0.358 3.131 1.00 0.00 H new ATOM 772 N ILE A 49 2.485 -3.429 2.472 1.00 0.00 N ATOM 773 CA ILE A 49 2.902 -4.737 1.952 1.00 0.00 C ATOM 774 C ILE A 49 2.489 -5.871 2.886 1.00 0.00 C ATOM 775 O ILE A 49 2.216 -6.987 2.441 1.00 0.00 O ATOM 776 CB ILE A 49 4.423 -4.824 1.709 1.00 0.00 C ATOM 777 CG1 ILE A 49 5.198 -4.097 2.803 1.00 0.00 C ATOM 778 CG2 ILE A 49 4.774 -4.255 0.347 1.00 0.00 C ATOM 779 CD1 ILE A 49 6.488 -4.787 3.189 1.00 0.00 C ATOM 0 H ILE A 49 3.189 -2.696 2.389 1.00 0.00 H new ATOM 0 HA ILE A 49 2.392 -4.845 0.995 1.00 0.00 H new ATOM 0 HB ILE A 49 4.708 -5.876 1.735 1.00 0.00 H new ATOM 0 HG12 ILE A 49 5.423 -3.085 2.466 1.00 0.00 H new ATOM 0 HG13 ILE A 49 4.566 -4.006 3.686 1.00 0.00 H new ATOM 0 HG21 ILE A 49 5.851 -4.324 0.190 1.00 0.00 H new ATOM 0 HG22 ILE A 49 4.258 -4.822 -0.428 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.466 -3.210 0.299 1.00 0.00 H new ATOM 0 HD11 ILE A 49 6.987 -4.215 3.972 1.00 0.00 H new ATOM 0 HD12 ILE A 49 6.269 -5.790 3.556 1.00 0.00 H new ATOM 0 HD13 ILE A 49 7.139 -4.854 2.318 1.00 0.00 H new ATOM 791 N SER A 50 2.432 -5.574 4.176 1.00 0.00 N ATOM 792 CA SER A 50 2.044 -6.567 5.169 1.00 0.00 C ATOM 793 C SER A 50 0.529 -6.733 5.214 1.00 0.00 C ATOM 794 O SER A 50 -0.003 -7.766 4.809 1.00 0.00 O ATOM 795 CB SER A 50 2.565 -6.163 6.551 1.00 0.00 C ATOM 796 OG SER A 50 3.138 -7.270 7.225 1.00 0.00 O ATOM 0 H SER A 50 2.649 -4.654 4.560 1.00 0.00 H new ATOM 0 HA SER A 50 2.486 -7.522 4.883 1.00 0.00 H new ATOM 0 HB2 SER A 50 3.309 -5.373 6.446 1.00 0.00 H new ATOM 0 HB3 SER A 50 1.748 -5.755 7.146 1.00 0.00 H new ATOM 0 HG SER A 50 3.464 -6.985 8.104 1.00 0.00 H new ATOM 802 N HIS A 51 -0.160 -5.712 5.714 1.00 0.00 N ATOM 803 CA HIS A 51 -1.612 -5.753 5.831 1.00 0.00 C ATOM 804 C HIS A 51 -2.296 -5.269 4.554 1.00 0.00 C ATOM 805 O HIS A 51 -2.817 -6.070 3.779 1.00 0.00 O ATOM 806 CB HIS A 51 -2.064 -4.900 7.017 1.00 0.00 C ATOM 807 CG HIS A 51 -3.550 -4.799 7.152 1.00 0.00 C ATOM 808 ND1 HIS A 51 -4.320 -5.900 7.444 1.00 0.00 N ATOM 809 CD2 HIS A 51 -4.355 -3.716 7.024 1.00 0.00 C ATOM 810 CE1 HIS A 51 -5.567 -5.468 7.488 1.00 0.00 C ATOM 811 NE2 HIS A 51 -5.637 -4.152 7.240 1.00 0.00 N ATOM 0 H HIS A 51 0.265 -4.846 6.045 1.00 0.00 H new ATOM 0 HA HIS A 51 -1.903 -6.791 5.993 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -1.652 -5.321 7.934 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -1.648 -3.898 6.912 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -4.047 -2.706 6.796 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -6.421 -6.095 7.697 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -6.483 -3.583 7.216 1.00 0.00 H new ATOM 819 N VAL A 52 -2.320 -3.946 4.370 1.00 0.00 N ATOM 820 CA VAL A 52 -2.962 -3.310 3.215 1.00 0.00 C ATOM 821 C VAL A 52 -4.230 -4.052 2.775 1.00 0.00 C ATOM 822 O VAL A 52 -4.172 -5.049 2.057 1.00 0.00 O ATOM 823 CB VAL A 52 -1.988 -3.167 2.025 1.00 0.00 C ATOM 824 CG1 VAL A 52 -1.666 -4.517 1.407 1.00 0.00 C ATOM 825 CG2 VAL A 52 -2.553 -2.206 0.991 1.00 0.00 C ATOM 0 H VAL A 52 -1.894 -3.284 5.019 1.00 0.00 H new ATOM 0 HA VAL A 52 -3.254 -2.312 3.541 1.00 0.00 H new ATOM 0 HB VAL A 52 -1.052 -2.753 2.400 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -0.978 -4.380 0.572 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.204 -5.159 2.157 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.585 -4.981 1.048 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -1.855 -2.116 0.159 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -3.507 -2.585 0.625 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.702 -1.227 1.447 1.00 0.00 H new ATOM 835 N GLU A 53 -5.377 -3.559 3.227 1.00 0.00 N ATOM 836 CA GLU A 53 -6.657 -4.175 2.897 1.00 0.00 C ATOM 837 C GLU A 53 -6.937 -4.101 1.399 1.00 0.00 C ATOM 838 O GLU A 53 -7.717 -4.888 0.865 1.00 0.00 O ATOM 839 CB GLU A 53 -7.786 -3.496 3.674 1.00 0.00 C ATOM 840 CG GLU A 53 -8.653 -4.463 4.461 1.00 0.00 C ATOM 841 CD GLU A 53 -10.018 -3.892 4.788 1.00 0.00 C ATOM 842 OE1 GLU A 53 -10.078 -2.861 5.491 1.00 0.00 O ATOM 843 OE2 GLU A 53 -11.029 -4.474 4.340 1.00 0.00 O ATOM 0 H GLU A 53 -5.447 -2.734 3.823 1.00 0.00 H new ATOM 0 HA GLU A 53 -6.607 -5.226 3.181 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.355 -2.767 4.360 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -8.415 -2.944 2.976 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -8.776 -5.382 3.889 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -8.144 -4.730 5.387 1.00 0.00 H new ATOM 850 N THR A 54 -6.298 -3.151 0.725 1.00 0.00 N ATOM 851 CA THR A 54 -6.483 -2.979 -0.713 1.00 0.00 C ATOM 852 C THR A 54 -7.964 -2.927 -1.074 1.00 0.00 C ATOM 853 O THR A 54 -8.526 -3.903 -1.570 1.00 0.00 O ATOM 854 CB THR A 54 -5.815 -4.118 -1.504 1.00 0.00 C ATOM 855 OG1 THR A 54 -5.849 -5.332 -0.743 1.00 0.00 O ATOM 856 CG2 THR A 54 -4.374 -3.770 -1.847 1.00 0.00 C ATOM 0 H THR A 54 -5.648 -2.489 1.149 1.00 0.00 H new ATOM 0 HA THR A 54 -6.012 -2.034 -0.982 1.00 0.00 H new ATOM 0 HB THR A 54 -6.369 -4.256 -2.432 1.00 0.00 H new ATOM 0 HG1 THR A 54 -6.775 -5.537 -0.495 1.00 0.00 H new ATOM 0 HG21 THR A 54 -3.925 -4.591 -2.406 1.00 0.00 H new ATOM 0 HG22 THR A 54 -4.353 -2.864 -2.453 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.811 -3.605 -0.928 1.00 0.00 H new ATOM 864 N TRP A 55 -8.590 -1.782 -0.822 1.00 0.00 N ATOM 865 CA TRP A 55 -10.007 -1.604 -1.118 1.00 0.00 C ATOM 866 C TRP A 55 -10.868 -2.456 -0.191 1.00 0.00 C ATOM 867 O TRP A 55 -10.343 -2.915 0.846 1.00 0.00 O ATOM 868 CB TRP A 55 -10.295 -1.968 -2.576 1.00 0.00 C ATOM 869 CG TRP A 55 -10.547 -0.775 -3.447 1.00 0.00 C ATOM 870 CD1 TRP A 55 -10.084 -0.574 -4.716 1.00 0.00 C ATOM 871 CD2 TRP A 55 -11.324 0.382 -3.113 1.00 0.00 C ATOM 872 NE1 TRP A 55 -10.526 0.637 -5.192 1.00 0.00 N ATOM 873 CE2 TRP A 55 -11.286 1.243 -4.227 1.00 0.00 C ATOM 874 CE3 TRP A 55 -12.045 0.775 -1.983 1.00 0.00 C ATOM 875 CZ2 TRP A 55 -11.945 2.471 -4.241 1.00 0.00 C ATOM 876 CZ3 TRP A 55 -12.697 1.992 -1.998 1.00 0.00 C ATOM 877 CH2 TRP A 55 -12.642 2.828 -3.120 1.00 0.00 C ATOM 878 OXT TRP A 55 -12.059 -2.659 -0.509 1.00 0.00 O ATOM 0 H TRP A 55 -8.138 -0.964 -0.414 1.00 0.00 H new ATOM 0 HA TRP A 55 -10.257 -0.556 -0.956 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -9.451 -2.529 -2.976 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -11.163 -2.627 -2.614 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -9.462 -1.265 -5.265 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -10.321 1.022 -6.114 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -12.092 0.138 -1.112 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -11.907 3.117 -5.106 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -13.259 2.304 -1.130 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -13.161 3.775 -3.100 1.00 0.00 H new TER 889 TRP A 55 HETATM 890 ZN ZN A 56 4.773 6.774 5.237 1.00 0.00 ZN