USER MOD reduce.3.24.130724 H: found=0, std=0, add=436, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 436 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 ARG N :NH3+ -160:sc= -0.0965 (180deg=-0.667) USER MOD Set 1.2: A 49 HIS : no HD1:sc= -0.881 K(o=-0.98,f=-2.9!) USER MOD Single : A 4 TYR OH : rot 130:sc= -2.03 USER MOD Single : A 8 SER OG : rot -139:sc= -1.49 USER MOD Single : A 9 ASN : amide:sc= 0.00319 X(o=0.0032,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 148:sc= -2.04! (180deg=-2.25) USER MOD Single : A 16 SER OG : rot 131:sc= -0.354 USER MOD Single : A 21 ASN :FLIP amide:sc= -0.208 F(o=-1.7,f=-0.21) USER MOD Single : A 22 ASN : amide:sc= -3.17 K(o=-3.2,f=-4.3!) USER MOD Single : A 24 THR OG1 : rot -140:sc= 0.11 USER MOD Single : A 26 ASN : amide:sc= -0.608 X(o=-0.61,f=-0.12) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -170:sc= -3.44! (180deg=-3.81!) USER MOD Single : A 35 SER OG : rot -75:sc= 0.392 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.271 USER MOD Single : A 46 TYR OH : rot 150:sc= -0.292 USER MOD Single : A 54 THR OG1 : rot 97:sc= 1.28 USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot -150:sc= -0.395 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 7.056 -13.676 -2.992 1.00 0.00 N ATOM 2 CA ARG A 1 8.056 -12.599 -2.763 1.00 0.00 C ATOM 3 C ARG A 1 7.413 -11.380 -2.109 1.00 0.00 C ATOM 4 O ARG A 1 6.443 -10.826 -2.624 1.00 0.00 O ATOM 5 CB ARG A 1 8.672 -12.213 -4.110 1.00 0.00 C ATOM 6 CG ARG A 1 10.035 -12.840 -4.357 1.00 0.00 C ATOM 7 CD ARG A 1 9.918 -14.316 -4.712 1.00 0.00 C ATOM 8 NE ARG A 1 10.530 -14.618 -6.003 1.00 0.00 N ATOM 9 CZ ARG A 1 10.267 -15.716 -6.709 1.00 0.00 C ATOM 10 NH1 ARG A 1 9.405 -16.616 -6.254 1.00 0.00 N ATOM 11 NH2 ARG A 1 10.869 -15.914 -7.874 1.00 0.00 N ATOM 0 H1 ARG A 1 7.546 -14.585 -3.111 1.00 0.00 H new ATOM 0 H2 ARG A 1 6.414 -13.733 -2.176 1.00 0.00 H new ATOM 0 H3 ARG A 1 6.507 -13.464 -3.850 1.00 0.00 H new ATOM 0 HA ARG A 1 8.829 -12.965 -2.087 1.00 0.00 H new ATOM 0 HB2 ARG A 1 7.994 -12.511 -4.909 1.00 0.00 H new ATOM 0 HB3 ARG A 1 8.766 -11.128 -4.160 1.00 0.00 H new ATOM 0 HG2 ARG A 1 10.539 -12.310 -5.165 1.00 0.00 H new ATOM 0 HG3 ARG A 1 10.654 -12.727 -3.467 1.00 0.00 H new ATOM 0 HD2 ARG A 1 10.395 -14.915 -3.936 1.00 0.00 H new ATOM 0 HD3 ARG A 1 8.866 -14.601 -4.734 1.00 0.00 H new ATOM 0 HE ARG A 1 11.198 -13.949 -6.386 1.00 0.00 H new ATOM 0 HH11 ARG A 1 8.939 -16.469 -5.359 1.00 0.00 H new ATOM 0 HH12 ARG A 1 9.208 -17.455 -6.800 1.00 0.00 H new ATOM 0 HH21 ARG A 1 11.533 -15.226 -8.229 1.00 0.00 H new ATOM 0 HH22 ARG A 1 10.668 -16.755 -8.415 1.00 0.00 H new ATOM 27 N ASP A 2 7.962 -10.966 -0.970 1.00 0.00 N ATOM 28 CA ASP A 2 7.442 -9.809 -0.249 1.00 0.00 C ATOM 29 C ASP A 2 7.463 -8.568 -1.133 1.00 0.00 C ATOM 30 O ASP A 2 8.146 -8.538 -2.157 1.00 0.00 O ATOM 31 CB ASP A 2 8.262 -9.557 1.019 1.00 0.00 C ATOM 32 CG ASP A 2 8.110 -10.669 2.038 1.00 0.00 C ATOM 33 OD1 ASP A 2 6.980 -10.876 2.528 1.00 0.00 O ATOM 34 OD2 ASP A 2 9.121 -11.335 2.346 1.00 0.00 O ATOM 0 H ASP A 2 8.765 -11.414 -0.528 1.00 0.00 H new ATOM 0 HA ASP A 2 6.410 -10.021 0.031 1.00 0.00 H new ATOM 0 HB2 ASP A 2 9.314 -9.453 0.753 1.00 0.00 H new ATOM 0 HB3 ASP A 2 7.952 -8.613 1.467 1.00 0.00 H new ATOM 39 N GLY A 3 6.713 -7.548 -0.734 1.00 0.00 N ATOM 40 CA GLY A 3 6.666 -6.323 -1.507 1.00 0.00 C ATOM 41 C GLY A 3 7.046 -5.105 -0.694 1.00 0.00 C ATOM 42 O GLY A 3 6.242 -4.184 -0.527 1.00 0.00 O ATOM 0 H GLY A 3 6.138 -7.548 0.109 1.00 0.00 H new ATOM 0 HA2 GLY A 3 7.339 -6.410 -2.360 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.661 -6.189 -1.907 1.00 0.00 H new ATOM 46 N TYR A 4 8.277 -5.097 -0.192 1.00 0.00 N ATOM 47 CA TYR A 4 8.771 -3.981 0.600 1.00 0.00 C ATOM 48 C TYR A 4 10.060 -3.392 0.009 1.00 0.00 C ATOM 49 O TYR A 4 10.865 -2.815 0.741 1.00 0.00 O ATOM 50 CB TYR A 4 9.031 -4.430 2.041 1.00 0.00 C ATOM 51 CG TYR A 4 7.791 -4.472 2.906 1.00 0.00 C ATOM 52 CD1 TYR A 4 6.796 -5.415 2.684 1.00 0.00 C ATOM 53 CD2 TYR A 4 7.616 -3.566 3.945 1.00 0.00 C ATOM 54 CE1 TYR A 4 5.662 -5.455 3.472 1.00 0.00 C ATOM 55 CE2 TYR A 4 6.484 -3.600 4.738 1.00 0.00 C ATOM 56 CZ TYR A 4 5.511 -4.546 4.498 1.00 0.00 C ATOM 57 OH TYR A 4 4.383 -4.584 5.286 1.00 0.00 O ATOM 0 H TYR A 4 8.950 -5.853 -0.321 1.00 0.00 H new ATOM 0 HA TYR A 4 8.004 -3.206 0.587 1.00 0.00 H new ATOM 0 HB2 TYR A 4 9.484 -5.421 2.026 1.00 0.00 H new ATOM 0 HB3 TYR A 4 9.756 -3.755 2.496 1.00 0.00 H new ATOM 0 HD1 TYR A 4 6.911 -6.129 1.882 1.00 0.00 H new ATOM 0 HD2 TYR A 4 8.376 -2.823 4.136 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.897 -6.195 3.285 1.00 0.00 H new ATOM 0 HE2 TYR A 4 6.363 -2.889 5.542 1.00 0.00 H new ATOM 0 HH TYR A 4 4.644 -4.580 6.231 1.00 0.00 H new ATOM 67 N PRO A 5 10.286 -3.516 -1.319 1.00 0.00 N ATOM 68 CA PRO A 5 11.489 -2.978 -1.958 1.00 0.00 C ATOM 69 C PRO A 5 11.374 -1.486 -2.250 1.00 0.00 C ATOM 70 O PRO A 5 12.378 -0.808 -2.467 1.00 0.00 O ATOM 71 CB PRO A 5 11.554 -3.764 -3.262 1.00 0.00 C ATOM 72 CG PRO A 5 10.126 -3.983 -3.615 1.00 0.00 C ATOM 73 CD PRO A 5 9.404 -4.179 -2.307 1.00 0.00 C ATOM 0 HA PRO A 5 12.372 -3.077 -1.327 1.00 0.00 H new ATOM 0 HB2 PRO A 5 12.077 -3.207 -4.039 1.00 0.00 H new ATOM 0 HB3 PRO A 5 12.084 -4.708 -3.134 1.00 0.00 H new ATOM 0 HG2 PRO A 5 9.723 -3.129 -4.160 1.00 0.00 H new ATOM 0 HG3 PRO A 5 10.012 -4.855 -4.259 1.00 0.00 H new ATOM 0 HD2 PRO A 5 8.412 -3.728 -2.325 1.00 0.00 H new ATOM 0 HD3 PRO A 5 9.269 -5.236 -2.078 1.00 0.00 H new ATOM 81 N LEU A 6 10.140 -0.985 -2.268 1.00 0.00 N ATOM 82 CA LEU A 6 9.880 0.426 -2.545 1.00 0.00 C ATOM 83 C LEU A 6 10.680 0.904 -3.755 1.00 0.00 C ATOM 84 O LEU A 6 11.311 1.961 -3.723 1.00 0.00 O ATOM 85 CB LEU A 6 10.191 1.288 -1.314 1.00 0.00 C ATOM 86 CG LEU A 6 11.678 1.467 -0.989 1.00 0.00 C ATOM 87 CD1 LEU A 6 11.958 2.896 -0.547 1.00 0.00 C ATOM 88 CD2 LEU A 6 12.112 0.481 0.088 1.00 0.00 C ATOM 0 H LEU A 6 9.301 -1.538 -2.093 1.00 0.00 H new ATOM 0 HA LEU A 6 8.821 0.533 -2.779 1.00 0.00 H new ATOM 0 HB2 LEU A 6 9.749 2.273 -1.462 1.00 0.00 H new ATOM 0 HB3 LEU A 6 9.699 0.844 -0.448 1.00 0.00 H new ATOM 0 HG LEU A 6 12.254 1.266 -1.892 1.00 0.00 H new ATOM 0 HD11 LEU A 6 13.018 3.006 -0.320 1.00 0.00 H new ATOM 0 HD12 LEU A 6 11.685 3.584 -1.347 1.00 0.00 H new ATOM 0 HD13 LEU A 6 11.371 3.123 0.343 1.00 0.00 H new ATOM 0 HD21 LEU A 6 13.171 0.623 0.306 1.00 0.00 H new ATOM 0 HD22 LEU A 6 11.529 0.651 0.993 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.947 -0.538 -0.263 1.00 0.00 H new ATOM 100 N ALA A 7 10.637 0.113 -4.827 1.00 0.00 N ATOM 101 CA ALA A 7 11.344 0.434 -6.065 1.00 0.00 C ATOM 102 C ALA A 7 11.186 1.900 -6.433 1.00 0.00 C ATOM 103 O ALA A 7 12.168 2.623 -6.603 1.00 0.00 O ATOM 104 CB ALA A 7 10.842 -0.456 -7.189 1.00 0.00 C ATOM 0 H ALA A 7 10.115 -0.762 -4.861 1.00 0.00 H new ATOM 0 HA ALA A 7 12.407 0.250 -5.909 1.00 0.00 H new ATOM 0 HB1 ALA A 7 11.372 -0.213 -8.110 1.00 0.00 H new ATOM 0 HB2 ALA A 7 11.020 -1.501 -6.933 1.00 0.00 H new ATOM 0 HB3 ALA A 7 9.774 -0.294 -7.332 1.00 0.00 H new ATOM 110 N SER A 8 9.946 2.329 -6.551 1.00 0.00 N ATOM 111 CA SER A 8 9.646 3.711 -6.894 1.00 0.00 C ATOM 112 C SER A 8 9.905 4.629 -5.705 1.00 0.00 C ATOM 113 O SER A 8 9.190 4.580 -4.703 1.00 0.00 O ATOM 114 CB SER A 8 8.193 3.845 -7.354 1.00 0.00 C ATOM 115 OG SER A 8 8.120 4.321 -8.686 1.00 0.00 O ATOM 0 H SER A 8 9.124 1.741 -6.414 1.00 0.00 H new ATOM 0 HA SER A 8 10.302 4.008 -7.712 1.00 0.00 H new ATOM 0 HB2 SER A 8 7.695 2.878 -7.283 1.00 0.00 H new ATOM 0 HB3 SER A 8 7.660 4.527 -6.691 1.00 0.00 H new ATOM 0 HG SER A 8 7.394 4.975 -8.760 1.00 0.00 H new ATOM 121 N ASN A 9 10.933 5.462 -5.820 1.00 0.00 N ATOM 122 CA ASN A 9 11.287 6.389 -4.751 1.00 0.00 C ATOM 123 C ASN A 9 10.124 7.326 -4.434 1.00 0.00 C ATOM 124 O ASN A 9 10.062 7.908 -3.351 1.00 0.00 O ATOM 125 CB ASN A 9 12.524 7.201 -5.143 1.00 0.00 C ATOM 126 CG ASN A 9 13.601 7.163 -4.077 1.00 0.00 C ATOM 127 OD1 ASN A 9 14.760 6.860 -4.361 1.00 0.00 O ATOM 128 ND2 ASN A 9 13.223 7.471 -2.843 1.00 0.00 N ATOM 0 H ASN A 9 11.535 5.515 -6.641 1.00 0.00 H new ATOM 0 HA ASN A 9 11.512 5.807 -3.857 1.00 0.00 H new ATOM 0 HB2 ASN A 9 12.928 6.814 -6.078 1.00 0.00 H new ATOM 0 HB3 ASN A 9 12.233 8.236 -5.326 1.00 0.00 H new ATOM 0 HD21 ASN A 9 13.904 7.463 -2.084 1.00 0.00 H new ATOM 0 HD22 ASN A 9 12.251 7.716 -2.654 1.00 0.00 H new ATOM 135 N GLY A 10 9.205 7.470 -5.385 1.00 0.00 N ATOM 136 CA GLY A 10 8.061 8.339 -5.185 1.00 0.00 C ATOM 137 C GLY A 10 6.908 7.638 -4.493 1.00 0.00 C ATOM 138 O GLY A 10 6.348 8.158 -3.528 1.00 0.00 O ATOM 0 H GLY A 10 9.233 7.000 -6.290 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.365 9.202 -4.592 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.724 8.718 -6.150 1.00 0.00 H new ATOM 142 N CYS A 11 6.547 6.457 -4.988 1.00 0.00 N ATOM 143 CA CYS A 11 5.446 5.694 -4.409 1.00 0.00 C ATOM 144 C CYS A 11 5.290 4.338 -5.095 1.00 0.00 C ATOM 145 O CYS A 11 5.561 4.201 -6.287 1.00 0.00 O ATOM 146 CB CYS A 11 4.142 6.474 -4.548 1.00 0.00 C ATOM 147 SG CYS A 11 3.016 6.321 -3.124 1.00 0.00 S ATOM 0 H CYS A 11 6.999 6.009 -5.785 1.00 0.00 H new ATOM 0 HA CYS A 11 5.673 5.529 -3.356 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.378 7.528 -4.697 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.623 6.133 -5.444 1.00 0.00 H new ATOM 152 N LYS A 12 4.823 3.345 -4.344 1.00 0.00 N ATOM 153 CA LYS A 12 4.605 2.012 -4.897 1.00 0.00 C ATOM 154 C LYS A 12 3.152 1.862 -5.335 1.00 0.00 C ATOM 155 O LYS A 12 2.851 1.820 -6.528 1.00 0.00 O ATOM 156 CB LYS A 12 4.951 0.929 -3.872 1.00 0.00 C ATOM 157 CG LYS A 12 6.181 1.237 -3.036 1.00 0.00 C ATOM 158 CD LYS A 12 6.220 0.387 -1.775 1.00 0.00 C ATOM 159 CE LYS A 12 6.935 -0.933 -2.013 1.00 0.00 C ATOM 160 NZ LYS A 12 5.988 -2.082 -2.024 1.00 0.00 N ATOM 0 H LYS A 12 4.589 3.437 -3.355 1.00 0.00 H new ATOM 0 HA LYS A 12 5.260 1.890 -5.760 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.099 0.788 -3.207 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.107 -0.015 -4.395 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.079 1.056 -3.627 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.184 2.293 -2.766 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.724 0.937 -0.980 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.203 0.194 -1.434 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.467 -0.892 -2.963 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.683 -1.086 -1.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.337 -2.813 -2.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.914 -2.480 -1.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.051 -1.757 -2.337 1.00 0.00 H new ATOM 174 N PHE A 13 2.256 1.794 -4.357 1.00 0.00 N ATOM 175 CA PHE A 13 0.830 1.664 -4.625 1.00 0.00 C ATOM 176 C PHE A 13 0.086 2.901 -4.116 1.00 0.00 C ATOM 177 O PHE A 13 0.670 3.980 -4.015 1.00 0.00 O ATOM 178 CB PHE A 13 0.284 0.391 -3.970 1.00 0.00 C ATOM 179 CG PHE A 13 1.018 -0.856 -4.374 1.00 0.00 C ATOM 180 CD1 PHE A 13 0.982 -1.301 -5.686 1.00 0.00 C ATOM 181 CD2 PHE A 13 1.741 -1.583 -3.443 1.00 0.00 C ATOM 182 CE1 PHE A 13 1.654 -2.450 -6.061 1.00 0.00 C ATOM 183 CE2 PHE A 13 2.415 -2.732 -3.811 1.00 0.00 C ATOM 184 CZ PHE A 13 2.371 -3.166 -5.122 1.00 0.00 C ATOM 0 H PHE A 13 2.495 1.827 -3.366 1.00 0.00 H new ATOM 0 HA PHE A 13 0.674 1.588 -5.701 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.337 0.499 -2.887 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.769 0.282 -4.229 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.423 -0.744 -6.424 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.779 -1.248 -2.417 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.618 -2.787 -7.086 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.975 -3.290 -3.075 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.896 -4.064 -5.412 1.00 0.00 H new ATOM 194 N GLY A 14 -1.197 2.748 -3.796 1.00 0.00 N ATOM 195 CA GLY A 14 -1.973 3.872 -3.306 1.00 0.00 C ATOM 196 C GLY A 14 -1.444 4.421 -1.997 1.00 0.00 C ATOM 197 O GLY A 14 -0.242 4.375 -1.738 1.00 0.00 O ATOM 0 H GLY A 14 -1.710 1.869 -3.867 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.971 4.664 -4.055 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.010 3.562 -3.173 1.00 0.00 H new ATOM 201 N CYS A 15 -2.345 4.950 -1.173 1.00 0.00 N ATOM 202 CA CYS A 15 -1.962 5.519 0.113 1.00 0.00 C ATOM 203 C CYS A 15 -0.963 6.655 -0.083 1.00 0.00 C ATOM 204 O CYS A 15 0.188 6.425 -0.452 1.00 0.00 O ATOM 205 CB CYS A 15 -1.360 4.442 1.015 1.00 0.00 C ATOM 206 SG CYS A 15 -2.240 4.208 2.593 1.00 0.00 S ATOM 0 H CYS A 15 -3.344 4.996 -1.374 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.856 5.918 0.592 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.350 3.496 0.474 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.322 4.700 1.226 1.00 0.00 H new ATOM 211 N SER A 16 -1.411 7.878 0.156 1.00 0.00 N ATOM 212 CA SER A 16 -0.554 9.045 -0.004 1.00 0.00 C ATOM 213 C SER A 16 -1.130 10.249 0.732 1.00 0.00 C ATOM 214 O SER A 16 -2.165 10.788 0.342 1.00 0.00 O ATOM 215 CB SER A 16 -0.393 9.377 -1.488 1.00 0.00 C ATOM 216 OG SER A 16 0.655 10.308 -1.691 1.00 0.00 O ATOM 0 H SER A 16 -2.361 8.089 0.461 1.00 0.00 H new ATOM 0 HA SER A 16 0.421 8.812 0.424 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.187 8.465 -2.048 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.326 9.785 -1.876 1.00 0.00 H new ATOM 0 HG SER A 16 1.250 9.982 -2.398 1.00 0.00 H new ATOM 222 N GLY A 17 -0.452 10.673 1.795 1.00 0.00 N ATOM 223 CA GLY A 17 -0.916 11.818 2.556 1.00 0.00 C ATOM 224 C GLY A 17 -1.157 13.028 1.676 1.00 0.00 C ATOM 225 O GLY A 17 -2.293 13.479 1.526 1.00 0.00 O ATOM 0 H GLY A 17 0.407 10.246 2.141 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.839 11.558 3.075 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.180 12.067 3.320 1.00 0.00 H new ATOM 229 N LEU A 18 -0.087 13.545 1.084 1.00 0.00 N ATOM 230 CA LEU A 18 -0.183 14.700 0.200 1.00 0.00 C ATOM 231 C LEU A 18 -0.687 14.283 -1.180 1.00 0.00 C ATOM 232 O LEU A 18 -0.015 14.502 -2.188 1.00 0.00 O ATOM 233 CB LEU A 18 1.179 15.396 0.071 1.00 0.00 C ATOM 234 CG LEU A 18 2.034 15.446 1.346 1.00 0.00 C ATOM 235 CD1 LEU A 18 1.162 15.564 2.589 1.00 0.00 C ATOM 236 CD2 LEU A 18 2.933 14.221 1.435 1.00 0.00 C ATOM 0 H LEU A 18 0.859 13.182 1.201 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.896 15.400 0.636 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.751 14.890 -0.706 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.012 16.417 -0.271 1.00 0.00 H new ATOM 0 HG LEU A 18 2.664 16.334 1.294 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.795 15.597 3.476 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.569 16.477 2.532 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.497 14.703 2.650 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.531 14.274 2.345 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.320 13.320 1.456 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.593 14.190 0.568 1.00 0.00 H new ATOM 248 N GLY A 19 -1.870 13.675 -1.223 1.00 0.00 N ATOM 249 CA GLY A 19 -2.427 13.236 -2.488 1.00 0.00 C ATOM 250 C GLY A 19 -3.939 13.118 -2.459 1.00 0.00 C ATOM 251 O GLY A 19 -4.572 13.382 -1.437 1.00 0.00 O ATOM 0 H GLY A 19 -2.450 13.480 -0.407 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.138 13.938 -3.270 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.997 12.270 -2.752 1.00 0.00 H new ATOM 255 N GLU A 20 -4.517 12.724 -3.591 1.00 0.00 N ATOM 256 CA GLU A 20 -5.963 12.573 -3.706 1.00 0.00 C ATOM 257 C GLU A 20 -6.422 11.213 -3.178 1.00 0.00 C ATOM 258 O GLU A 20 -5.703 10.553 -2.426 1.00 0.00 O ATOM 259 CB GLU A 20 -6.392 12.746 -5.166 1.00 0.00 C ATOM 260 CG GLU A 20 -5.713 13.912 -5.867 1.00 0.00 C ATOM 261 CD GLU A 20 -6.654 14.668 -6.784 1.00 0.00 C ATOM 262 OE1 GLU A 20 -7.428 14.012 -7.513 1.00 0.00 O ATOM 263 OE2 GLU A 20 -6.618 15.916 -6.773 1.00 0.00 O ATOM 0 H GLU A 20 -4.003 12.503 -4.444 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.435 13.345 -3.099 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.173 11.828 -5.711 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.472 12.889 -5.204 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.312 14.597 -5.120 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.867 13.541 -6.446 1.00 0.00 H new ATOM 270 N ASN A 21 -7.624 10.801 -3.576 1.00 0.00 N ATOM 271 CA ASN A 21 -8.186 9.527 -3.149 1.00 0.00 C ATOM 272 C ASN A 21 -7.549 8.373 -3.912 1.00 0.00 C ATOM 273 O ASN A 21 -8.023 7.974 -4.975 1.00 0.00 O ATOM 274 CB ASN A 21 -9.702 9.518 -3.356 1.00 0.00 C ATOM 275 CG ASN A 21 -10.443 8.926 -2.174 1.00 0.00 C ATOM 276 OD1 ASN A 21 -10.639 7.613 -2.195 1.00 0.00 O flip ATOM 277 ND2 ASN A 21 -10.836 9.641 -1.251 1.00 0.00 N flip ATOM 0 H ASN A 21 -8.229 11.337 -4.198 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.973 9.400 -2.088 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -10.049 10.537 -3.525 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.940 8.947 -4.254 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -10.664 10.646 -1.276 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -11.334 9.228 -0.462 1.00 0.00 H new ATOM 284 N ASN A 22 -6.470 7.844 -3.355 1.00 0.00 N ATOM 285 CA ASN A 22 -5.748 6.732 -3.969 1.00 0.00 C ATOM 286 C ASN A 22 -5.774 5.486 -3.079 1.00 0.00 C ATOM 287 O ASN A 22 -4.725 4.929 -2.751 1.00 0.00 O ATOM 288 CB ASN A 22 -4.298 7.136 -4.255 1.00 0.00 C ATOM 289 CG ASN A 22 -3.731 8.075 -3.204 1.00 0.00 C ATOM 290 OD1 ASN A 22 -3.303 9.187 -3.516 1.00 0.00 O ATOM 291 ND2 ASN A 22 -3.724 7.631 -1.952 1.00 0.00 N ATOM 0 H ASN A 22 -6.071 8.167 -2.474 1.00 0.00 H new ATOM 0 HA ASN A 22 -6.249 6.489 -4.906 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.679 6.240 -4.307 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -4.245 7.617 -5.232 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.354 8.218 -1.205 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.089 6.703 -1.738 1.00 0.00 H new ATOM 298 N PRO A 23 -6.974 5.029 -2.673 1.00 0.00 N ATOM 299 CA PRO A 23 -7.122 3.843 -1.820 1.00 0.00 C ATOM 300 C PRO A 23 -6.999 2.529 -2.594 1.00 0.00 C ATOM 301 O PRO A 23 -7.265 1.457 -2.050 1.00 0.00 O ATOM 302 CB PRO A 23 -8.538 3.999 -1.274 1.00 0.00 C ATOM 303 CG PRO A 23 -9.275 4.691 -2.367 1.00 0.00 C ATOM 304 CD PRO A 23 -8.283 5.628 -3.006 1.00 0.00 C ATOM 0 HA PRO A 23 -6.343 3.790 -1.060 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -8.985 3.032 -1.042 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -8.548 4.584 -0.354 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.659 3.975 -3.093 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -10.132 5.238 -1.975 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -8.431 5.694 -4.084 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -8.374 6.639 -2.609 1.00 0.00 H new ATOM 312 N THR A 24 -6.602 2.614 -3.863 1.00 0.00 N ATOM 313 CA THR A 24 -6.455 1.426 -4.702 1.00 0.00 C ATOM 314 C THR A 24 -5.603 0.360 -4.014 1.00 0.00 C ATOM 315 O THR A 24 -5.730 -0.829 -4.307 1.00 0.00 O ATOM 316 CB THR A 24 -5.831 1.802 -6.047 1.00 0.00 C ATOM 317 OG1 THR A 24 -5.970 3.189 -6.296 1.00 0.00 O ATOM 318 CG2 THR A 24 -6.444 1.063 -7.218 1.00 0.00 C ATOM 0 H THR A 24 -6.377 3.491 -4.332 1.00 0.00 H new ATOM 0 HA THR A 24 -7.449 1.011 -4.868 1.00 0.00 H new ATOM 0 HB THR A 24 -4.781 1.519 -5.967 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.185 3.332 -7.241 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.956 1.376 -8.141 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.309 -0.010 -7.082 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.508 1.291 -7.275 1.00 0.00 H new ATOM 326 N CYS A 25 -4.736 0.793 -3.100 1.00 0.00 N ATOM 327 CA CYS A 25 -3.860 -0.122 -2.368 1.00 0.00 C ATOM 328 C CYS A 25 -4.615 -1.368 -1.909 1.00 0.00 C ATOM 329 O CYS A 25 -4.048 -2.461 -1.841 1.00 0.00 O ATOM 330 CB CYS A 25 -3.246 0.591 -1.162 1.00 0.00 C ATOM 331 SG CYS A 25 -2.141 -0.451 -0.157 1.00 0.00 S ATOM 0 H CYS A 25 -4.621 1.775 -2.848 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.066 -0.439 -3.044 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.688 1.459 -1.513 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.050 0.965 -0.528 1.00 0.00 H new ATOM 336 N ASN A 26 -5.896 -1.199 -1.596 1.00 0.00 N ATOM 337 CA ASN A 26 -6.725 -2.310 -1.146 1.00 0.00 C ATOM 338 C ASN A 26 -6.934 -3.324 -2.267 1.00 0.00 C ATOM 339 O ASN A 26 -6.479 -4.464 -2.178 1.00 0.00 O ATOM 340 CB ASN A 26 -8.079 -1.797 -0.650 1.00 0.00 C ATOM 341 CG ASN A 26 -7.941 -0.621 0.299 1.00 0.00 C ATOM 342 OD1 ASN A 26 -7.172 -0.670 1.258 1.00 0.00 O ATOM 343 ND2 ASN A 26 -8.688 0.443 0.033 1.00 0.00 N ATOM 0 H ASN A 26 -6.382 -0.303 -1.646 1.00 0.00 H new ATOM 0 HA ASN A 26 -6.208 -2.805 -0.324 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.687 -1.501 -1.505 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -8.609 -2.606 -0.147 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.638 1.265 0.635 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -9.312 0.439 -0.774 1.00 0.00 H new ATOM 350 N HIS A 27 -7.627 -2.900 -3.319 1.00 0.00 N ATOM 351 CA HIS A 27 -7.899 -3.770 -4.458 1.00 0.00 C ATOM 352 C HIS A 27 -6.602 -4.264 -5.095 1.00 0.00 C ATOM 353 O HIS A 27 -6.477 -5.439 -5.438 1.00 0.00 O ATOM 354 CB HIS A 27 -8.741 -3.032 -5.500 1.00 0.00 C ATOM 355 CG HIS A 27 -10.090 -2.620 -4.997 1.00 0.00 C ATOM 356 ND1 HIS A 27 -10.413 -1.313 -4.697 1.00 0.00 N ATOM 357 CD2 HIS A 27 -11.202 -3.349 -4.740 1.00 0.00 C ATOM 358 CE1 HIS A 27 -11.666 -1.257 -4.278 1.00 0.00 C ATOM 359 NE2 HIS A 27 -12.165 -2.478 -4.295 1.00 0.00 N ATOM 0 H HIS A 27 -8.011 -1.959 -3.407 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.454 -4.635 -4.094 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.200 -2.146 -5.831 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.868 -3.673 -6.373 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -11.311 -4.417 -4.862 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.191 -0.364 -3.974 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -13.114 -2.734 -4.021 1.00 0.00 H new ATOM 368 N VAL A 28 -5.641 -3.357 -5.250 1.00 0.00 N ATOM 369 CA VAL A 28 -4.353 -3.693 -5.848 1.00 0.00 C ATOM 370 C VAL A 28 -3.753 -4.949 -5.217 1.00 0.00 C ATOM 371 O VAL A 28 -3.371 -5.886 -5.918 1.00 0.00 O ATOM 372 CB VAL A 28 -3.351 -2.526 -5.703 1.00 0.00 C ATOM 373 CG1 VAL A 28 -2.013 -2.867 -6.346 1.00 0.00 C ATOM 374 CG2 VAL A 28 -3.927 -1.253 -6.304 1.00 0.00 C ATOM 0 H VAL A 28 -5.731 -2.381 -4.969 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.536 -3.882 -6.906 1.00 0.00 H new ATOM 0 HB VAL A 28 -3.177 -2.360 -4.640 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.328 -2.027 -6.228 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -1.592 -3.749 -5.864 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.160 -3.069 -7.407 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.208 -0.441 -6.193 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.135 -1.412 -7.362 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.851 -0.993 -5.788 1.00 0.00 H new ATOM 384 N CYS A 29 -3.665 -4.956 -3.892 1.00 0.00 N ATOM 385 CA CYS A 29 -3.102 -6.090 -3.168 1.00 0.00 C ATOM 386 C CYS A 29 -3.899 -7.368 -3.417 1.00 0.00 C ATOM 387 O CYS A 29 -3.327 -8.417 -3.711 1.00 0.00 O ATOM 388 CB CYS A 29 -3.060 -5.787 -1.669 1.00 0.00 C ATOM 389 SG CYS A 29 -1.617 -4.803 -1.150 1.00 0.00 S ATOM 0 H CYS A 29 -3.977 -4.189 -3.297 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.089 -6.249 -3.537 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.969 -5.254 -1.391 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.062 -6.728 -1.119 1.00 0.00 H new ATOM 394 N GLU A 30 -5.218 -7.278 -3.280 1.00 0.00 N ATOM 395 CA GLU A 30 -6.089 -8.435 -3.474 1.00 0.00 C ATOM 396 C GLU A 30 -6.331 -8.741 -4.955 1.00 0.00 C ATOM 397 O GLU A 30 -7.092 -9.653 -5.282 1.00 0.00 O ATOM 398 CB GLU A 30 -7.429 -8.207 -2.771 1.00 0.00 C ATOM 399 CG GLU A 30 -8.202 -7.015 -3.308 1.00 0.00 C ATOM 400 CD GLU A 30 -9.555 -6.850 -2.644 1.00 0.00 C ATOM 401 OE1 GLU A 30 -10.057 -7.836 -2.065 1.00 0.00 O ATOM 402 OE2 GLU A 30 -10.113 -5.734 -2.704 1.00 0.00 O ATOM 0 H GLU A 30 -5.708 -6.417 -3.036 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.581 -9.296 -3.039 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -8.041 -9.103 -2.874 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.251 -8.064 -1.705 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -7.615 -6.109 -3.158 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -8.341 -7.131 -4.383 1.00 0.00 H new ATOM 409 N LYS A 31 -5.697 -7.986 -5.848 1.00 0.00 N ATOM 410 CA LYS A 31 -5.875 -8.206 -7.281 1.00 0.00 C ATOM 411 C LYS A 31 -4.672 -8.925 -7.890 1.00 0.00 C ATOM 412 O LYS A 31 -4.751 -10.106 -8.229 1.00 0.00 O ATOM 413 CB LYS A 31 -6.113 -6.877 -8.002 1.00 0.00 C ATOM 414 CG LYS A 31 -6.632 -7.039 -9.422 1.00 0.00 C ATOM 415 CD LYS A 31 -8.149 -7.161 -9.452 1.00 0.00 C ATOM 416 CE LYS A 31 -8.590 -8.568 -9.824 1.00 0.00 C ATOM 417 NZ LYS A 31 -9.895 -8.923 -9.200 1.00 0.00 N ATOM 0 H LYS A 31 -5.062 -7.224 -5.609 1.00 0.00 H new ATOM 0 HA LYS A 31 -6.750 -8.843 -7.410 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.826 -6.285 -7.429 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -5.180 -6.315 -8.027 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -6.323 -6.184 -10.023 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -6.186 -7.925 -9.875 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -8.555 -6.898 -8.475 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -8.558 -6.449 -10.169 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -8.672 -8.648 -10.908 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -7.830 -9.282 -9.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -10.161 -9.889 -9.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -9.810 -8.871 -8.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -10.626 -8.257 -9.521 1.00 0.00 H new ATOM 431 N LYS A 32 -3.563 -8.207 -8.031 1.00 0.00 N ATOM 432 CA LYS A 32 -2.348 -8.780 -8.605 1.00 0.00 C ATOM 433 C LYS A 32 -1.544 -9.530 -7.553 1.00 0.00 C ATOM 434 O LYS A 32 -0.802 -10.460 -7.869 1.00 0.00 O ATOM 435 CB LYS A 32 -1.487 -7.687 -9.235 1.00 0.00 C ATOM 436 CG LYS A 32 -1.256 -6.497 -8.317 1.00 0.00 C ATOM 437 CD LYS A 32 -1.557 -5.178 -9.016 1.00 0.00 C ATOM 438 CE LYS A 32 -2.966 -5.152 -9.594 1.00 0.00 C ATOM 439 NZ LYS A 32 -3.700 -3.909 -9.224 1.00 0.00 N ATOM 0 H LYS A 32 -3.479 -7.228 -7.756 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.648 -9.488 -9.378 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.523 -8.111 -9.517 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.964 -7.342 -10.152 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.886 -6.592 -7.433 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.222 -6.499 -7.973 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.439 -4.357 -8.309 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.833 -5.017 -9.815 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.914 -5.232 -10.680 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -3.520 -6.020 -9.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -4.701 -4.005 -9.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -3.628 -3.755 -8.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.284 -3.098 -9.726 1.00 0.00 H new ATOM 453 N ALA A 33 -1.712 -9.135 -6.299 1.00 0.00 N ATOM 454 CA ALA A 33 -1.019 -9.786 -5.199 1.00 0.00 C ATOM 455 C ALA A 33 -1.939 -10.811 -4.549 1.00 0.00 C ATOM 456 O ALA A 33 -1.497 -11.668 -3.784 1.00 0.00 O ATOM 457 CB ALA A 33 -0.551 -8.757 -4.181 1.00 0.00 C ATOM 0 H ALA A 33 -2.322 -8.367 -6.019 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.139 -10.300 -5.585 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -0.034 -9.262 -3.365 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.129 -8.054 -4.661 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.412 -8.217 -3.787 1.00 0.00 H new ATOM 463 N GLY A 34 -3.227 -10.717 -4.881 1.00 0.00 N ATOM 464 CA GLY A 34 -4.215 -11.633 -4.355 1.00 0.00 C ATOM 465 C GLY A 34 -4.043 -11.912 -2.873 1.00 0.00 C ATOM 466 O GLY A 34 -4.382 -12.994 -2.396 1.00 0.00 O ATOM 0 H GLY A 34 -3.602 -10.011 -5.514 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.210 -11.223 -4.528 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -4.158 -12.573 -4.904 1.00 0.00 H new ATOM 470 N SER A 35 -3.516 -10.933 -2.144 1.00 0.00 N ATOM 471 CA SER A 35 -3.301 -11.083 -0.710 1.00 0.00 C ATOM 472 C SER A 35 -3.764 -9.839 0.041 1.00 0.00 C ATOM 473 O SER A 35 -3.784 -8.739 -0.511 1.00 0.00 O ATOM 474 CB SER A 35 -1.822 -11.348 -0.420 1.00 0.00 C ATOM 475 OG SER A 35 -0.993 -10.435 -1.117 1.00 0.00 O ATOM 0 H SER A 35 -3.231 -10.030 -2.522 1.00 0.00 H new ATOM 0 HA SER A 35 -3.889 -11.934 -0.366 1.00 0.00 H new ATOM 0 HB2 SER A 35 -1.638 -11.266 0.651 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.569 -12.368 -0.710 1.00 0.00 H new ATOM 0 HG SER A 35 -0.959 -10.682 -2.065 1.00 0.00 H new ATOM 481 N ASP A 36 -4.136 -10.021 1.304 1.00 0.00 N ATOM 482 CA ASP A 36 -4.598 -8.914 2.132 1.00 0.00 C ATOM 483 C ASP A 36 -3.482 -8.416 3.044 1.00 0.00 C ATOM 484 O ASP A 36 -3.735 -7.957 4.158 1.00 0.00 O ATOM 485 CB ASP A 36 -5.803 -9.345 2.970 1.00 0.00 C ATOM 486 CG ASP A 36 -5.565 -10.657 3.692 1.00 0.00 C ATOM 487 OD1 ASP A 36 -4.963 -10.631 4.787 1.00 0.00 O ATOM 488 OD2 ASP A 36 -5.980 -11.709 3.164 1.00 0.00 O ATOM 0 H ASP A 36 -4.126 -10.925 1.776 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.896 -8.099 1.473 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -6.031 -8.568 3.700 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.676 -9.442 2.324 1.00 0.00 H new ATOM 493 N TYR A 37 -2.246 -8.510 2.564 1.00 0.00 N ATOM 494 CA TYR A 37 -1.091 -8.069 3.337 1.00 0.00 C ATOM 495 C TYR A 37 -0.560 -6.738 2.816 1.00 0.00 C ATOM 496 O TYR A 37 0.229 -6.700 1.870 1.00 0.00 O ATOM 497 CB TYR A 37 0.014 -9.125 3.295 1.00 0.00 C ATOM 498 CG TYR A 37 0.840 -9.186 4.561 1.00 0.00 C ATOM 499 CD1 TYR A 37 0.402 -9.906 5.664 1.00 0.00 C ATOM 500 CD2 TYR A 37 2.057 -8.523 4.650 1.00 0.00 C ATOM 501 CE1 TYR A 37 1.154 -9.964 6.823 1.00 0.00 C ATOM 502 CE2 TYR A 37 2.815 -8.575 5.806 1.00 0.00 C ATOM 503 CZ TYR A 37 2.359 -9.297 6.888 1.00 0.00 C ATOM 504 OH TYR A 37 3.110 -9.351 8.041 1.00 0.00 O ATOM 0 H TYR A 37 -2.019 -8.887 1.644 1.00 0.00 H new ATOM 0 HA TYR A 37 -1.411 -7.931 4.370 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -0.435 -10.102 3.116 1.00 0.00 H new ATOM 0 HB3 TYR A 37 0.672 -8.917 2.451 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -0.541 -10.429 5.616 1.00 0.00 H new ATOM 0 HD2 TYR A 37 2.417 -7.958 3.803 1.00 0.00 H new ATOM 0 HE1 TYR A 37 0.799 -10.529 7.673 1.00 0.00 H new ATOM 0 HE2 TYR A 37 3.759 -8.053 5.860 1.00 0.00 H new ATOM 0 HH TYR A 37 3.931 -8.829 7.922 1.00 0.00 H new ATOM 514 N GLY A 38 -0.997 -5.650 3.443 1.00 0.00 N ATOM 515 CA GLY A 38 -0.558 -4.328 3.036 1.00 0.00 C ATOM 516 C GLY A 38 -0.029 -3.516 4.202 1.00 0.00 C ATOM 517 O GLY A 38 -0.458 -3.703 5.341 1.00 0.00 O ATOM 0 H GLY A 38 -1.649 -5.661 4.227 1.00 0.00 H new ATOM 0 HA2 GLY A 38 0.220 -4.423 2.279 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -1.390 -3.797 2.574 1.00 0.00 H new ATOM 521 N TYR A 39 0.904 -2.613 3.921 1.00 0.00 N ATOM 522 CA TYR A 39 1.490 -1.774 4.960 1.00 0.00 C ATOM 523 C TYR A 39 1.549 -0.314 4.516 1.00 0.00 C ATOM 524 O TYR A 39 2.264 0.033 3.575 1.00 0.00 O ATOM 525 CB TYR A 39 2.891 -2.287 5.322 1.00 0.00 C ATOM 526 CG TYR A 39 3.817 -1.234 5.897 1.00 0.00 C ATOM 527 CD1 TYR A 39 3.569 -0.663 7.138 1.00 0.00 C ATOM 528 CD2 TYR A 39 4.937 -0.812 5.193 1.00 0.00 C ATOM 529 CE1 TYR A 39 4.413 0.299 7.662 1.00 0.00 C ATOM 530 CE2 TYR A 39 5.786 0.149 5.708 1.00 0.00 C ATOM 531 CZ TYR A 39 5.518 0.702 6.943 1.00 0.00 C ATOM 532 OH TYR A 39 6.360 1.660 7.460 1.00 0.00 O ATOM 0 H TYR A 39 1.270 -2.443 2.984 1.00 0.00 H new ATOM 0 HA TYR A 39 0.856 -1.828 5.845 1.00 0.00 H new ATOM 0 HB2 TYR A 39 2.792 -3.098 6.043 1.00 0.00 H new ATOM 0 HB3 TYR A 39 3.352 -2.709 4.429 1.00 0.00 H new ATOM 0 HD1 TYR A 39 2.703 -0.975 7.703 1.00 0.00 H new ATOM 0 HD2 TYR A 39 5.148 -1.243 4.225 1.00 0.00 H new ATOM 0 HE1 TYR A 39 4.207 0.732 8.630 1.00 0.00 H new ATOM 0 HE2 TYR A 39 6.653 0.465 5.147 1.00 0.00 H new ATOM 0 HH TYR A 39 7.090 1.829 6.829 1.00 0.00 H new ATOM 542 N CYS A 40 0.801 0.535 5.211 1.00 0.00 N ATOM 543 CA CYS A 40 0.770 1.960 4.907 1.00 0.00 C ATOM 544 C CYS A 40 1.114 2.774 6.149 1.00 0.00 C ATOM 545 O CYS A 40 0.399 2.729 7.150 1.00 0.00 O ATOM 546 CB CYS A 40 -0.608 2.368 4.378 1.00 0.00 C ATOM 547 SG CYS A 40 -0.752 4.141 3.973 1.00 0.00 S ATOM 0 H CYS A 40 0.206 0.259 5.992 1.00 0.00 H new ATOM 0 HA CYS A 40 1.513 2.162 4.135 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.831 1.783 3.486 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.362 2.114 5.123 1.00 0.00 H new ATOM 552 N TYR A 41 2.217 3.512 6.081 1.00 0.00 N ATOM 553 CA TYR A 41 2.657 4.330 7.203 1.00 0.00 C ATOM 554 C TYR A 41 2.819 5.784 6.780 1.00 0.00 C ATOM 555 O TYR A 41 2.186 6.679 7.340 1.00 0.00 O ATOM 556 CB TYR A 41 3.979 3.797 7.760 1.00 0.00 C ATOM 557 CG TYR A 41 4.328 4.349 9.124 1.00 0.00 C ATOM 558 CD1 TYR A 41 3.421 4.286 10.174 1.00 0.00 C ATOM 559 CD2 TYR A 41 5.567 4.932 9.361 1.00 0.00 C ATOM 560 CE1 TYR A 41 3.737 4.789 11.421 1.00 0.00 C ATOM 561 CE2 TYR A 41 5.891 5.437 10.607 1.00 0.00 C ATOM 562 CZ TYR A 41 4.972 5.363 11.633 1.00 0.00 C ATOM 563 OH TYR A 41 5.291 5.864 12.873 1.00 0.00 O ATOM 0 H TYR A 41 2.822 3.560 5.261 1.00 0.00 H new ATOM 0 HA TYR A 41 1.896 4.279 7.982 1.00 0.00 H new ATOM 0 HB2 TYR A 41 3.926 2.710 7.820 1.00 0.00 H new ATOM 0 HB3 TYR A 41 4.781 4.039 7.063 1.00 0.00 H new ATOM 0 HD1 TYR A 41 2.452 3.836 10.013 1.00 0.00 H new ATOM 0 HD2 TYR A 41 6.288 4.992 8.559 1.00 0.00 H new ATOM 0 HE1 TYR A 41 3.020 4.733 12.226 1.00 0.00 H new ATOM 0 HE2 TYR A 41 6.858 5.887 10.776 1.00 0.00 H new ATOM 0 HH TYR A 41 6.199 6.232 12.853 1.00 0.00 H new ATOM 573 N ALA A 42 3.665 6.009 5.783 1.00 0.00 N ATOM 574 CA ALA A 42 3.907 7.347 5.275 1.00 0.00 C ATOM 575 C ALA A 42 3.033 7.614 4.050 1.00 0.00 C ATOM 576 O ALA A 42 1.922 7.097 3.951 1.00 0.00 O ATOM 577 CB ALA A 42 5.385 7.516 4.948 1.00 0.00 C ATOM 0 H ALA A 42 4.195 5.277 5.311 1.00 0.00 H new ATOM 0 HA ALA A 42 3.641 8.077 6.040 1.00 0.00 H new ATOM 0 HB1 ALA A 42 5.561 8.522 4.567 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.977 7.361 5.850 1.00 0.00 H new ATOM 0 HB3 ALA A 42 5.676 6.786 4.193 1.00 0.00 H new ATOM 583 N TRP A 43 3.535 8.420 3.122 1.00 0.00 N ATOM 584 CA TRP A 43 2.788 8.744 1.914 1.00 0.00 C ATOM 585 C TRP A 43 3.007 7.682 0.839 1.00 0.00 C ATOM 586 O TRP A 43 3.549 7.966 -0.229 1.00 0.00 O ATOM 587 CB TRP A 43 3.204 10.121 1.392 1.00 0.00 C ATOM 588 CG TRP A 43 3.357 11.142 2.479 1.00 0.00 C ATOM 589 CD1 TRP A 43 2.451 11.436 3.459 1.00 0.00 C ATOM 590 CD2 TRP A 43 4.481 12.001 2.701 1.00 0.00 C ATOM 591 NE1 TRP A 43 2.943 12.426 4.274 1.00 0.00 N ATOM 592 CE2 TRP A 43 4.188 12.789 3.829 1.00 0.00 C ATOM 593 CE3 TRP A 43 5.707 12.179 2.054 1.00 0.00 C ATOM 594 CZ2 TRP A 43 5.077 13.741 4.324 1.00 0.00 C ATOM 595 CZ3 TRP A 43 6.588 13.122 2.546 1.00 0.00 C ATOM 596 CH2 TRP A 43 6.269 13.893 3.671 1.00 0.00 C ATOM 0 H TRP A 43 4.453 8.860 3.183 1.00 0.00 H new ATOM 0 HA TRP A 43 1.727 8.765 2.161 1.00 0.00 H new ATOM 0 HB2 TRP A 43 4.147 10.029 0.853 1.00 0.00 H new ATOM 0 HB3 TRP A 43 2.461 10.471 0.676 1.00 0.00 H new ATOM 0 HD1 TRP A 43 1.489 10.960 3.576 1.00 0.00 H new ATOM 0 HE1 TRP A 43 2.461 12.826 5.079 1.00 0.00 H new ATOM 0 HE3 TRP A 43 5.961 11.590 1.185 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.834 14.337 5.191 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 7.539 13.267 2.055 1.00 0.00 H new ATOM 0 HH2 TRP A 43 6.979 14.623 4.030 1.00 0.00 H new ATOM 607 N THR A 44 2.580 6.456 1.132 1.00 0.00 N ATOM 608 CA THR A 44 2.726 5.346 0.195 1.00 0.00 C ATOM 609 C THR A 44 2.122 4.072 0.774 1.00 0.00 C ATOM 610 O THR A 44 1.684 4.050 1.924 1.00 0.00 O ATOM 611 CB THR A 44 4.201 5.120 -0.142 1.00 0.00 C ATOM 612 OG1 THR A 44 4.348 4.055 -1.063 1.00 0.00 O ATOM 613 CG2 THR A 44 5.050 4.798 1.070 1.00 0.00 C ATOM 0 H THR A 44 2.129 6.206 2.012 1.00 0.00 H new ATOM 0 HA THR A 44 2.192 5.601 -0.720 1.00 0.00 H new ATOM 0 HB THR A 44 4.546 6.062 -0.568 1.00 0.00 H new ATOM 0 HG1 THR A 44 5.298 3.928 -1.267 1.00 0.00 H new ATOM 0 HG21 THR A 44 6.085 4.649 0.760 1.00 0.00 H new ATOM 0 HG22 THR A 44 4.999 5.623 1.780 1.00 0.00 H new ATOM 0 HG23 THR A 44 4.679 3.889 1.543 1.00 0.00 H new ATOM 621 N CYS A 45 2.094 3.015 -0.029 1.00 0.00 N ATOM 622 CA CYS A 45 1.534 1.744 0.411 1.00 0.00 C ATOM 623 C CYS A 45 2.444 0.576 0.048 1.00 0.00 C ATOM 624 O CYS A 45 3.040 0.547 -1.028 1.00 0.00 O ATOM 625 CB CYS A 45 0.152 1.530 -0.209 1.00 0.00 C ATOM 626 SG CYS A 45 -1.094 0.888 0.953 1.00 0.00 S ATOM 0 H CYS A 45 2.451 3.013 -0.984 1.00 0.00 H new ATOM 0 HA CYS A 45 1.445 1.783 1.497 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.202 2.477 -0.617 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.244 0.837 -1.045 1.00 0.00 H new ATOM 631 N TYR A 46 2.529 -0.390 0.953 1.00 0.00 N ATOM 632 CA TYR A 46 3.344 -1.577 0.740 1.00 0.00 C ATOM 633 C TYR A 46 2.445 -2.796 0.575 1.00 0.00 C ATOM 634 O TYR A 46 1.235 -2.709 0.787 1.00 0.00 O ATOM 635 CB TYR A 46 4.303 -1.773 1.912 1.00 0.00 C ATOM 636 CG TYR A 46 5.515 -0.873 1.846 1.00 0.00 C ATOM 637 CD1 TYR A 46 5.381 0.509 1.802 1.00 0.00 C ATOM 638 CD2 TYR A 46 6.794 -1.407 1.827 1.00 0.00 C ATOM 639 CE1 TYR A 46 6.490 1.331 1.740 1.00 0.00 C ATOM 640 CE2 TYR A 46 7.909 -0.595 1.766 1.00 0.00 C ATOM 641 CZ TYR A 46 7.752 0.774 1.722 1.00 0.00 C ATOM 642 OH TYR A 46 8.860 1.589 1.661 1.00 0.00 O ATOM 0 H TYR A 46 2.039 -0.373 1.848 1.00 0.00 H new ATOM 0 HA TYR A 46 3.933 -1.450 -0.169 1.00 0.00 H new ATOM 0 HB2 TYR A 46 3.770 -1.586 2.844 1.00 0.00 H new ATOM 0 HB3 TYR A 46 4.631 -2.812 1.935 1.00 0.00 H new ATOM 0 HD1 TYR A 46 4.394 0.948 1.816 1.00 0.00 H new ATOM 0 HD2 TYR A 46 6.921 -2.479 1.861 1.00 0.00 H new ATOM 0 HE1 TYR A 46 6.369 2.404 1.706 1.00 0.00 H new ATOM 0 HE2 TYR A 46 8.898 -1.029 1.753 1.00 0.00 H new ATOM 0 HH TYR A 46 9.611 1.155 2.117 1.00 0.00 H new ATOM 652 N CYS A 47 3.021 -3.928 0.185 1.00 0.00 N ATOM 653 CA CYS A 47 2.226 -5.135 -0.011 1.00 0.00 C ATOM 654 C CYS A 47 3.099 -6.383 -0.070 1.00 0.00 C ATOM 655 O CYS A 47 4.319 -6.298 -0.196 1.00 0.00 O ATOM 656 CB CYS A 47 1.410 -5.007 -1.299 1.00 0.00 C ATOM 657 SG CYS A 47 -0.058 -6.085 -1.370 1.00 0.00 S ATOM 0 H CYS A 47 4.018 -4.035 0.001 1.00 0.00 H new ATOM 0 HA CYS A 47 1.557 -5.241 0.843 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.091 -3.971 -1.411 1.00 0.00 H new ATOM 0 HB3 CYS A 47 2.055 -5.235 -2.148 1.00 0.00 H new ATOM 662 N GLU A 48 2.458 -7.545 0.018 1.00 0.00 N ATOM 663 CA GLU A 48 3.164 -8.820 -0.035 1.00 0.00 C ATOM 664 C GLU A 48 2.755 -9.604 -1.278 1.00 0.00 C ATOM 665 O GLU A 48 1.632 -9.471 -1.764 1.00 0.00 O ATOM 666 CB GLU A 48 2.871 -9.643 1.221 1.00 0.00 C ATOM 667 CG GLU A 48 3.704 -10.909 1.328 1.00 0.00 C ATOM 668 CD GLU A 48 3.213 -11.839 2.420 1.00 0.00 C ATOM 669 OE1 GLU A 48 3.667 -11.691 3.574 1.00 0.00 O ATOM 670 OE2 GLU A 48 2.375 -12.715 2.121 1.00 0.00 O ATOM 0 H GLU A 48 1.447 -7.629 0.127 1.00 0.00 H new ATOM 0 HA GLU A 48 4.234 -8.619 -0.083 1.00 0.00 H new ATOM 0 HB2 GLU A 48 3.051 -9.025 2.100 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.815 -9.911 1.231 1.00 0.00 H new ATOM 0 HG2 GLU A 48 3.685 -11.434 0.373 1.00 0.00 H new ATOM 0 HG3 GLU A 48 4.742 -10.641 1.524 1.00 0.00 H new ATOM 677 N HIS A 49 3.673 -10.418 -1.791 1.00 0.00 N ATOM 678 CA HIS A 49 3.408 -11.221 -2.981 1.00 0.00 C ATOM 679 C HIS A 49 3.175 -10.337 -4.203 1.00 0.00 C ATOM 680 O HIS A 49 2.528 -10.751 -5.166 1.00 0.00 O ATOM 681 CB HIS A 49 2.197 -12.128 -2.756 1.00 0.00 C ATOM 682 CG HIS A 49 2.366 -13.078 -1.612 1.00 0.00 C ATOM 683 ND1 HIS A 49 3.597 -13.531 -1.186 1.00 0.00 N ATOM 684 CD2 HIS A 49 1.452 -13.663 -0.802 1.00 0.00 C ATOM 685 CE1 HIS A 49 3.433 -14.353 -0.164 1.00 0.00 C ATOM 686 NE2 HIS A 49 2.141 -14.450 0.087 1.00 0.00 N ATOM 0 H HIS A 49 4.608 -10.539 -1.401 1.00 0.00 H new ATOM 0 HA HIS A 49 4.287 -11.839 -3.167 1.00 0.00 H new ATOM 0 HB2 HIS A 49 1.318 -11.509 -2.577 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.006 -12.698 -3.665 1.00 0.00 H new ATOM 0 HD2 HIS A 49 0.381 -13.534 -0.847 1.00 0.00 H new ATOM 0 HE1 HIS A 49 4.221 -14.859 0.374 1.00 0.00 H new ATOM 0 HE2 HIS A 49 1.722 -15.018 0.823 1.00 0.00 H new ATOM 695 N VAL A 50 3.711 -9.120 -4.163 1.00 0.00 N ATOM 696 CA VAL A 50 3.566 -8.183 -5.273 1.00 0.00 C ATOM 697 C VAL A 50 4.872 -8.045 -6.040 1.00 0.00 C ATOM 698 O VAL A 50 4.878 -7.774 -7.239 1.00 0.00 O ATOM 699 CB VAL A 50 3.122 -6.787 -4.795 1.00 0.00 C ATOM 700 CG1 VAL A 50 1.610 -6.728 -4.643 1.00 0.00 C ATOM 701 CG2 VAL A 50 3.813 -6.418 -3.492 1.00 0.00 C ATOM 0 H VAL A 50 4.249 -8.760 -3.375 1.00 0.00 H new ATOM 0 HA VAL A 50 2.794 -8.592 -5.925 1.00 0.00 H new ATOM 0 HB VAL A 50 3.416 -6.058 -5.550 1.00 0.00 H new ATOM 0 HG11 VAL A 50 1.317 -5.734 -4.305 1.00 0.00 H new ATOM 0 HG12 VAL A 50 1.139 -6.938 -5.603 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.289 -7.470 -3.912 1.00 0.00 H new ATOM 0 HG21 VAL A 50 3.485 -5.429 -3.173 1.00 0.00 H new ATOM 0 HG22 VAL A 50 3.558 -7.149 -2.725 1.00 0.00 H new ATOM 0 HG23 VAL A 50 4.893 -6.411 -3.642 1.00 0.00 H new ATOM 711 N ALA A 51 5.976 -8.234 -5.334 1.00 0.00 N ATOM 712 CA ALA A 51 7.300 -8.135 -5.936 1.00 0.00 C ATOM 713 C ALA A 51 7.722 -9.454 -6.584 1.00 0.00 C ATOM 714 O ALA A 51 8.874 -9.611 -6.987 1.00 0.00 O ATOM 715 CB ALA A 51 8.319 -7.712 -4.889 1.00 0.00 C ATOM 0 H ALA A 51 5.983 -8.458 -4.339 1.00 0.00 H new ATOM 0 HA ALA A 51 7.256 -7.379 -6.720 1.00 0.00 H new ATOM 0 HB1 ALA A 51 9.305 -7.641 -5.349 1.00 0.00 H new ATOM 0 HB2 ALA A 51 8.039 -6.741 -4.480 1.00 0.00 H new ATOM 0 HB3 ALA A 51 8.345 -8.450 -4.087 1.00 0.00 H new ATOM 721 N GLU A 52 6.788 -10.398 -6.686 1.00 0.00 N ATOM 722 CA GLU A 52 7.076 -11.694 -7.290 1.00 0.00 C ATOM 723 C GLU A 52 7.058 -11.598 -8.813 1.00 0.00 C ATOM 724 O GLU A 52 6.283 -12.282 -9.481 1.00 0.00 O ATOM 725 CB GLU A 52 6.058 -12.734 -6.818 1.00 0.00 C ATOM 726 CG GLU A 52 6.641 -14.129 -6.659 1.00 0.00 C ATOM 727 CD GLU A 52 5.574 -15.203 -6.585 1.00 0.00 C ATOM 728 OE1 GLU A 52 5.064 -15.457 -5.475 1.00 0.00 O ATOM 729 OE2 GLU A 52 5.249 -15.790 -7.638 1.00 0.00 O ATOM 0 H GLU A 52 5.828 -10.289 -6.359 1.00 0.00 H new ATOM 0 HA GLU A 52 8.073 -12.004 -6.976 1.00 0.00 H new ATOM 0 HB2 GLU A 52 5.640 -12.413 -5.864 1.00 0.00 H new ATOM 0 HB3 GLU A 52 5.234 -12.773 -7.530 1.00 0.00 H new ATOM 0 HG2 GLU A 52 7.305 -14.339 -7.498 1.00 0.00 H new ATOM 0 HG3 GLU A 52 7.249 -14.164 -5.755 1.00 0.00 H new ATOM 736 N GLY A 53 7.920 -10.745 -9.356 1.00 0.00 N ATOM 737 CA GLY A 53 7.989 -10.574 -10.795 1.00 0.00 C ATOM 738 C GLY A 53 7.131 -9.425 -11.292 1.00 0.00 C ATOM 739 O GLY A 53 7.405 -8.850 -12.346 1.00 0.00 O ATOM 0 H GLY A 53 8.573 -10.169 -8.825 1.00 0.00 H new ATOM 0 HA2 GLY A 53 9.025 -10.401 -11.087 1.00 0.00 H new ATOM 0 HA3 GLY A 53 7.671 -11.496 -11.282 1.00 0.00 H new ATOM 743 N THR A 54 6.090 -9.090 -10.536 1.00 0.00 N ATOM 744 CA THR A 54 5.191 -8.003 -10.910 1.00 0.00 C ATOM 745 C THR A 54 5.943 -6.678 -11.000 1.00 0.00 C ATOM 746 O THR A 54 7.164 -6.634 -10.852 1.00 0.00 O ATOM 747 CB THR A 54 4.046 -7.886 -9.901 1.00 0.00 C ATOM 748 OG1 THR A 54 3.928 -9.072 -9.135 1.00 0.00 O ATOM 749 CG2 THR A 54 2.704 -7.622 -10.547 1.00 0.00 C ATOM 0 H THR A 54 5.848 -9.555 -9.661 1.00 0.00 H new ATOM 0 HA THR A 54 4.777 -8.232 -11.892 1.00 0.00 H new ATOM 0 HB THR A 54 4.303 -7.034 -9.272 1.00 0.00 H new ATOM 0 HG1 THR A 54 4.394 -8.957 -8.281 1.00 0.00 H new ATOM 0 HG21 THR A 54 1.937 -7.550 -9.776 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.746 -6.687 -11.105 1.00 0.00 H new ATOM 0 HG23 THR A 54 2.460 -8.439 -11.226 1.00 0.00 H new ATOM 757 N VAL A 55 5.204 -5.600 -11.245 1.00 0.00 N ATOM 758 CA VAL A 55 5.798 -4.275 -11.357 1.00 0.00 C ATOM 759 C VAL A 55 5.654 -3.494 -10.055 1.00 0.00 C ATOM 760 O VAL A 55 4.860 -3.857 -9.187 1.00 0.00 O ATOM 761 CB VAL A 55 5.158 -3.464 -12.499 1.00 0.00 C ATOM 762 CG1 VAL A 55 5.559 -4.033 -13.851 1.00 0.00 C ATOM 763 CG2 VAL A 55 3.644 -3.439 -12.351 1.00 0.00 C ATOM 0 H VAL A 55 4.192 -5.620 -11.370 1.00 0.00 H new ATOM 0 HA VAL A 55 6.856 -4.424 -11.575 1.00 0.00 H new ATOM 0 HB VAL A 55 5.524 -2.439 -12.441 1.00 0.00 H new ATOM 0 HG11 VAL A 55 5.096 -3.446 -14.644 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.643 -3.993 -13.955 1.00 0.00 H new ATOM 0 HG13 VAL A 55 5.225 -5.068 -13.924 1.00 0.00 H new ATOM 0 HG21 VAL A 55 3.208 -2.862 -13.166 1.00 0.00 H new ATOM 0 HG22 VAL A 55 3.259 -4.458 -12.382 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.379 -2.979 -11.399 1.00 0.00 H new ATOM 773 N LEU A 56 6.426 -2.420 -9.927 1.00 0.00 N ATOM 774 CA LEU A 56 6.386 -1.585 -8.731 1.00 0.00 C ATOM 775 C LEU A 56 7.018 -0.224 -9.003 1.00 0.00 C ATOM 776 O LEU A 56 8.204 -0.020 -8.748 1.00 0.00 O ATOM 777 CB LEU A 56 7.112 -2.278 -7.573 1.00 0.00 C ATOM 778 CG LEU A 56 6.344 -2.312 -6.250 1.00 0.00 C ATOM 779 CD1 LEU A 56 5.108 -3.189 -6.373 1.00 0.00 C ATOM 780 CD2 LEU A 56 7.242 -2.810 -5.129 1.00 0.00 C ATOM 0 H LEU A 56 7.088 -2.107 -10.637 1.00 0.00 H new ATOM 0 HA LEU A 56 5.342 -1.435 -8.455 1.00 0.00 H new ATOM 0 HB2 LEU A 56 7.340 -3.302 -7.869 1.00 0.00 H new ATOM 0 HB3 LEU A 56 8.065 -1.774 -7.409 1.00 0.00 H new ATOM 0 HG LEU A 56 6.023 -1.298 -6.011 1.00 0.00 H new ATOM 0 HD11 LEU A 56 4.574 -3.201 -5.423 1.00 0.00 H new ATOM 0 HD12 LEU A 56 4.456 -2.791 -7.150 1.00 0.00 H new ATOM 0 HD13 LEU A 56 5.407 -4.204 -6.634 1.00 0.00 H new ATOM 0 HD21 LEU A 56 6.681 -2.828 -4.195 1.00 0.00 H new ATOM 0 HD22 LEU A 56 7.592 -3.816 -5.362 1.00 0.00 H new ATOM 0 HD23 LEU A 56 8.098 -2.143 -5.025 1.00 0.00 H new ATOM 792 N TRP A 57 6.225 0.708 -9.520 1.00 0.00 N ATOM 793 CA TRP A 57 6.723 2.044 -9.821 1.00 0.00 C ATOM 794 C TRP A 57 5.645 3.105 -9.597 1.00 0.00 C ATOM 795 O TRP A 57 5.695 4.184 -10.186 1.00 0.00 O ATOM 796 CB TRP A 57 7.234 2.110 -11.262 1.00 0.00 C ATOM 797 CG TRP A 57 8.300 1.098 -11.563 1.00 0.00 C ATOM 798 CD1 TRP A 57 8.252 0.121 -12.515 1.00 0.00 C ATOM 799 CD2 TRP A 57 9.568 0.961 -10.909 1.00 0.00 C ATOM 800 NE1 TRP A 57 9.413 -0.615 -12.493 1.00 0.00 N ATOM 801 CE2 TRP A 57 10.236 -0.120 -11.517 1.00 0.00 C ATOM 802 CE3 TRP A 57 10.207 1.646 -9.868 1.00 0.00 C ATOM 803 CZ2 TRP A 57 11.506 -0.531 -11.120 1.00 0.00 C ATOM 804 CZ3 TRP A 57 11.469 1.235 -9.476 1.00 0.00 C ATOM 805 CH2 TRP A 57 12.106 0.156 -10.100 1.00 0.00 C ATOM 0 H TRP A 57 5.239 0.564 -9.738 1.00 0.00 H new ATOM 0 HA TRP A 57 7.548 2.252 -9.140 1.00 0.00 H new ATOM 0 HB2 TRP A 57 6.397 1.959 -11.944 1.00 0.00 H new ATOM 0 HB3 TRP A 57 7.626 3.108 -11.455 1.00 0.00 H new ATOM 0 HD1 TRP A 57 7.424 -0.049 -13.187 1.00 0.00 H new ATOM 0 HE1 TRP A 57 9.627 -1.403 -13.105 1.00 0.00 H new ATOM 0 HE3 TRP A 57 9.724 2.480 -9.380 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 12.000 -1.363 -11.600 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 11.971 1.756 -8.674 1.00 0.00 H new ATOM 0 HH2 TRP A 57 13.091 -0.140 -9.770 1.00 0.00 H new ATOM 816 N GLY A 58 4.680 2.797 -8.734 1.00 0.00 N ATOM 817 CA GLY A 58 3.615 3.743 -8.445 1.00 0.00 C ATOM 818 C GLY A 58 2.284 3.344 -9.055 1.00 0.00 C ATOM 819 O GLY A 58 2.184 3.129 -10.262 1.00 0.00 O ATOM 0 H GLY A 58 4.616 1.912 -8.231 1.00 0.00 H new ATOM 0 HA2 GLY A 58 3.500 3.833 -7.365 1.00 0.00 H new ATOM 0 HA3 GLY A 58 3.899 4.727 -8.819 1.00 0.00 H new ATOM 823 N ASP A 59 1.255 3.253 -8.214 1.00 0.00 N ATOM 824 CA ASP A 59 -0.081 2.888 -8.672 1.00 0.00 C ATOM 825 C ASP A 59 -0.918 4.138 -8.958 1.00 0.00 C ATOM 826 O ASP A 59 -0.684 4.830 -9.949 1.00 0.00 O ATOM 827 CB ASP A 59 -0.762 1.981 -7.639 1.00 0.00 C ATOM 828 CG ASP A 59 -2.138 1.525 -8.085 1.00 0.00 C ATOM 829 OD1 ASP A 59 -2.222 0.512 -8.812 1.00 0.00 O ATOM 830 OD2 ASP A 59 -3.133 2.181 -7.708 1.00 0.00 O ATOM 0 H ASP A 59 1.323 3.428 -7.211 1.00 0.00 H new ATOM 0 HA ASP A 59 0.006 2.333 -9.606 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -0.135 1.108 -7.457 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -0.849 2.515 -6.692 1.00 0.00 H new ATOM 835 N SER A 60 -1.887 4.428 -8.096 1.00 0.00 N ATOM 836 CA SER A 60 -2.742 5.595 -8.271 1.00 0.00 C ATOM 837 C SER A 60 -2.317 6.720 -7.332 1.00 0.00 C ATOM 838 O SER A 60 -2.358 7.895 -7.695 1.00 0.00 O ATOM 839 CB SER A 60 -4.204 5.227 -8.015 1.00 0.00 C ATOM 840 OG SER A 60 -5.068 5.923 -8.896 1.00 0.00 O ATOM 0 H SER A 60 -2.099 3.870 -7.269 1.00 0.00 H new ATOM 0 HA SER A 60 -2.639 5.941 -9.299 1.00 0.00 H new ATOM 0 HB2 SER A 60 -4.339 4.153 -8.142 1.00 0.00 H new ATOM 0 HB3 SER A 60 -4.466 5.462 -6.983 1.00 0.00 H new ATOM 0 HG SER A 60 -5.996 5.669 -8.713 1.00 0.00 H new ATOM 846 N GLY A 61 -1.908 6.348 -6.124 1.00 0.00 N ATOM 847 CA GLY A 61 -1.478 7.335 -5.150 1.00 0.00 C ATOM 848 C GLY A 61 -0.095 7.885 -5.446 1.00 0.00 C ATOM 849 O GLY A 61 0.336 8.855 -4.824 1.00 0.00 O ATOM 0 H GLY A 61 -1.866 5.381 -5.802 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -2.195 8.156 -5.130 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -1.481 6.885 -4.157 1.00 0.00 H new ATOM 853 N THR A 62 0.604 7.263 -6.392 1.00 0.00 N ATOM 854 CA THR A 62 1.947 7.699 -6.755 1.00 0.00 C ATOM 855 C THR A 62 1.941 9.133 -7.271 1.00 0.00 C ATOM 856 O THR A 62 0.886 9.704 -7.547 1.00 0.00 O ATOM 857 CB THR A 62 2.550 6.762 -7.803 1.00 0.00 C ATOM 858 OG1 THR A 62 3.777 7.276 -8.287 1.00 0.00 O ATOM 859 CG2 THR A 62 1.645 6.537 -8.996 1.00 0.00 C ATOM 0 H THR A 62 0.263 6.459 -6.919 1.00 0.00 H new ATOM 0 HA THR A 62 2.563 7.665 -5.856 1.00 0.00 H new ATOM 0 HB THR A 62 2.694 5.810 -7.291 1.00 0.00 H new ATOM 0 HG1 THR A 62 3.910 6.986 -9.214 1.00 0.00 H new ATOM 0 HG21 THR A 62 2.133 5.863 -9.701 1.00 0.00 H new ATOM 0 HG22 THR A 62 0.706 6.095 -8.662 1.00 0.00 H new ATOM 0 HG23 THR A 62 1.444 7.490 -9.485 1.00 0.00 H new ATOM 867 N GLY A 63 3.132 9.712 -7.385 1.00 0.00 N ATOM 868 CA GLY A 63 3.257 11.079 -7.852 1.00 0.00 C ATOM 869 C GLY A 63 3.735 12.009 -6.753 1.00 0.00 C ATOM 870 O GLY A 63 4.939 12.181 -6.565 1.00 0.00 O ATOM 0 H GLY A 63 4.016 9.256 -7.161 1.00 0.00 H new ATOM 0 HA2 GLY A 63 3.956 11.115 -8.688 1.00 0.00 H new ATOM 0 HA3 GLY A 63 2.294 11.424 -8.227 1.00 0.00 H new ATOM 874 N PRO A 64 2.806 12.622 -5.999 1.00 0.00 N ATOM 875 CA PRO A 64 3.144 13.530 -4.908 1.00 0.00 C ATOM 876 C PRO A 64 3.341 12.801 -3.580 1.00 0.00 C ATOM 877 O PRO A 64 3.342 13.421 -2.516 1.00 0.00 O ATOM 878 CB PRO A 64 1.915 14.430 -4.846 1.00 0.00 C ATOM 879 CG PRO A 64 0.778 13.540 -5.235 1.00 0.00 C ATOM 880 CD PRO A 64 1.346 12.475 -6.148 1.00 0.00 C ATOM 0 HA PRO A 64 4.084 14.056 -5.076 1.00 0.00 H new ATOM 0 HB2 PRO A 64 1.774 14.840 -3.846 1.00 0.00 H new ATOM 0 HB3 PRO A 64 2.008 15.276 -5.527 1.00 0.00 H new ATOM 0 HG2 PRO A 64 0.321 13.090 -4.354 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -0.001 14.108 -5.743 1.00 0.00 H new ATOM 0 HD2 PRO A 64 1.013 11.479 -5.856 1.00 0.00 H new ATOM 0 HD3 PRO A 64 1.033 12.626 -7.181 1.00 0.00 H new ATOM 888 N CYS A 65 3.501 11.479 -3.647 1.00 0.00 N ATOM 889 CA CYS A 65 3.693 10.667 -2.450 1.00 0.00 C ATOM 890 C CYS A 65 4.891 11.155 -1.634 1.00 0.00 C ATOM 891 O CYS A 65 4.764 12.080 -0.832 1.00 0.00 O ATOM 892 CB CYS A 65 3.880 9.199 -2.836 1.00 0.00 C ATOM 893 SG CYS A 65 2.348 8.216 -2.844 1.00 0.00 S ATOM 0 H CYS A 65 3.501 10.950 -4.519 1.00 0.00 H new ATOM 0 HA CYS A 65 2.802 10.764 -1.829 1.00 0.00 H new ATOM 0 HB2 CYS A 65 4.331 9.152 -3.827 1.00 0.00 H new ATOM 0 HB3 CYS A 65 4.586 8.742 -2.143 1.00 0.00 H new ATOM 898 N ARG A 66 6.052 10.531 -1.837 1.00 0.00 N ATOM 899 CA ARG A 66 7.256 10.912 -1.109 1.00 0.00 C ATOM 900 C ARG A 66 8.364 11.327 -2.069 1.00 0.00 C ATOM 901 O ARG A 66 8.353 10.956 -3.243 1.00 0.00 O ATOM 902 CB ARG A 66 7.730 9.755 -0.227 1.00 0.00 C ATOM 903 CG ARG A 66 6.597 8.974 0.423 1.00 0.00 C ATOM 904 CD ARG A 66 7.113 7.725 1.121 1.00 0.00 C ATOM 905 NE ARG A 66 7.749 8.034 2.399 1.00 0.00 N ATOM 906 CZ ARG A 66 8.601 7.222 3.020 1.00 0.00 C ATOM 907 NH1 ARG A 66 8.922 6.050 2.486 1.00 0.00 N ATOM 908 NH2 ARG A 66 9.136 7.584 4.178 1.00 0.00 N ATOM 0 H ARG A 66 6.181 9.764 -2.497 1.00 0.00 H new ATOM 0 HA ARG A 66 7.014 11.765 -0.476 1.00 0.00 H new ATOM 0 HB2 ARG A 66 8.330 9.073 -0.830 1.00 0.00 H new ATOM 0 HB3 ARG A 66 8.382 10.148 0.553 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.082 9.609 1.144 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.865 8.693 -0.334 1.00 0.00 H new ATOM 0 HD2 ARG A 66 6.286 7.034 1.286 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.828 7.218 0.474 1.00 0.00 H new ATOM 0 HE ARG A 66 7.527 8.926 2.842 1.00 0.00 H new ATOM 0 HH11 ARG A 66 8.515 5.767 1.595 1.00 0.00 H new ATOM 0 HH12 ARG A 66 9.576 5.432 2.967 1.00 0.00 H new ATOM 0 HH21 ARG A 66 8.894 8.484 4.592 1.00 0.00 H new ATOM 0 HH22 ARG A 66 9.789 6.962 4.655 1.00 0.00 H new ATOM 922 N SER A 67 9.321 12.099 -1.564 1.00 0.00 N ATOM 923 CA SER A 67 10.437 12.565 -2.377 1.00 0.00 C ATOM 924 C SER A 67 11.586 11.562 -2.351 1.00 0.00 C ATOM 925 O SER A 67 11.598 10.700 -1.447 1.00 0.00 O ATOM 926 CB SER A 67 10.922 13.927 -1.881 1.00 0.00 C ATOM 927 OG SER A 67 11.496 13.826 -0.589 1.00 0.00 O ATOM 928 OXT SER A 67 12.463 11.646 -3.237 1.00 0.00 O ATOM 0 H SER A 67 9.345 12.415 -0.594 1.00 0.00 H new ATOM 0 HA SER A 67 10.089 12.664 -3.405 1.00 0.00 H new ATOM 0 HB2 SER A 67 11.657 14.331 -2.578 1.00 0.00 H new ATOM 0 HB3 SER A 67 10.087 14.627 -1.857 1.00 0.00 H new ATOM 0 HG SER A 67 11.800 14.710 -0.296 1.00 0.00 H new TER 934 SER A 67