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 4 TYR OH : rot 131:sc= 1.08 USER MOD Set 1.2: A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ARG N :NH3+ 160:sc= -0.185 (180deg=-0.753) USER MOD Single : A 8 SER OG : rot 180:sc= 0.2 USER MOD Single : A 9 ASN : amide:sc= -0.361 X(o=-0.36,f=0) USER MOD Single : A 12 LYS NZ :NH3+ -165:sc= 0.522 (180deg=0.247) USER MOD Single : A 16 SER OG : rot 180:sc= -1.01 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN :FLIP amide:sc= -1.37! F(o=-1.9,f=-1.4!) USER MOD Single : A 24 THR OG1 : rot 131:sc= 1.09 USER MOD Single : A 26 ASN : amide:sc=-0.00296 K(o=-0.003,f=-1.4) USER MOD Single : A 27 HIS : no HD1:sc= -5.89! C(o=-5.9!,f=-7.2!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -179:sc= 0.0497 (180deg=0.047) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 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 149:sc= 0.25 USER MOD Single : A 46 TYR OH : rot 130:sc= -0.0365 USER MOD Single : A 49 HIS : no HD1:sc= -1.19 K(o=-1.2,f=-3.7) USER MOD Single : A 54 THR OG1 : rot 31:sc= -0.116 USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 90:sc= -2.4 USER MOD Single : A 67 SER OG : rot 70:sc= 0.0477 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 7.445 -13.637 -1.631 1.00 0.00 N ATOM 2 CA ARG A 1 8.003 -12.443 -2.318 1.00 0.00 C ATOM 3 C ARG A 1 7.324 -11.163 -1.840 1.00 0.00 C ATOM 4 O ARG A 1 6.474 -10.605 -2.534 1.00 0.00 O ATOM 5 CB ARG A 1 7.806 -12.608 -3.827 1.00 0.00 C ATOM 6 CG ARG A 1 6.393 -13.016 -4.213 1.00 0.00 C ATOM 7 CD ARG A 1 6.342 -14.446 -4.724 1.00 0.00 C ATOM 8 NE ARG A 1 6.880 -14.562 -6.078 1.00 0.00 N ATOM 9 CZ ARG A 1 6.945 -15.708 -6.753 1.00 0.00 C ATOM 10 NH1 ARG A 1 6.509 -16.835 -6.207 1.00 0.00 N ATOM 11 NH2 ARG A 1 7.450 -15.725 -7.981 1.00 0.00 N ATOM 0 H1 ARG A 1 7.659 -14.489 -2.187 1.00 0.00 H new ATOM 0 H2 ARG A 1 7.871 -13.725 -0.686 1.00 0.00 H new ATOM 0 H3 ARG A 1 6.414 -13.534 -1.538 1.00 0.00 H new ATOM 0 HA ARG A 1 9.064 -12.362 -2.083 1.00 0.00 H new ATOM 0 HB2 ARG A 1 8.053 -11.669 -4.322 1.00 0.00 H new ATOM 0 HB3 ARG A 1 8.506 -13.357 -4.197 1.00 0.00 H new ATOM 0 HG2 ARG A 1 5.736 -12.914 -3.349 1.00 0.00 H new ATOM 0 HG3 ARG A 1 6.016 -12.341 -4.981 1.00 0.00 H new ATOM 0 HD2 ARG A 1 6.908 -15.092 -4.052 1.00 0.00 H new ATOM 0 HD3 ARG A 1 5.311 -14.799 -4.712 1.00 0.00 H new ATOM 0 HE ARG A 1 7.226 -13.716 -6.532 1.00 0.00 H new ATOM 0 HH11 ARG A 1 6.121 -16.828 -5.264 1.00 0.00 H new ATOM 0 HH12 ARG A 1 6.562 -17.709 -6.730 1.00 0.00 H new ATOM 0 HH21 ARG A 1 7.787 -14.861 -8.406 1.00 0.00 H new ATOM 0 HH22 ARG A 1 7.501 -16.602 -8.500 1.00 0.00 H new ATOM 27 N ASP A 2 7.704 -10.699 -0.653 1.00 0.00 N ATOM 28 CA ASP A 2 7.127 -9.481 -0.094 1.00 0.00 C ATOM 29 C ASP A 2 7.334 -8.307 -1.040 1.00 0.00 C ATOM 30 O ASP A 2 8.089 -8.402 -2.008 1.00 0.00 O ATOM 31 CB ASP A 2 7.750 -9.159 1.266 1.00 0.00 C ATOM 32 CG ASP A 2 7.010 -9.821 2.412 1.00 0.00 C ATOM 33 OD1 ASP A 2 5.760 -9.824 2.388 1.00 0.00 O ATOM 34 OD2 ASP A 2 7.678 -10.335 3.334 1.00 0.00 O ATOM 0 H ASP A 2 8.405 -11.146 -0.062 1.00 0.00 H new ATOM 0 HA ASP A 2 6.058 -9.649 0.038 1.00 0.00 H new ATOM 0 HB2 ASP A 2 8.790 -9.485 1.272 1.00 0.00 H new ATOM 0 HB3 ASP A 2 7.753 -8.079 1.415 1.00 0.00 H new ATOM 39 N GLY A 3 6.664 -7.199 -0.751 1.00 0.00 N ATOM 40 CA GLY A 3 6.794 -6.022 -1.584 1.00 0.00 C ATOM 41 C GLY A 3 7.233 -4.810 -0.796 1.00 0.00 C ATOM 42 O GLY A 3 6.425 -3.922 -0.508 1.00 0.00 O ATOM 0 H GLY A 3 6.034 -7.095 0.044 1.00 0.00 H new ATOM 0 HA2 GLY A 3 7.516 -6.218 -2.377 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.839 -5.813 -2.066 1.00 0.00 H new ATOM 46 N TYR A 4 8.519 -4.782 -0.444 1.00 0.00 N ATOM 47 CA TYR A 4 9.083 -3.678 0.317 1.00 0.00 C ATOM 48 C TYR A 4 10.278 -3.027 -0.397 1.00 0.00 C ATOM 49 O TYR A 4 11.060 -2.321 0.240 1.00 0.00 O ATOM 50 CB TYR A 4 9.518 -4.166 1.703 1.00 0.00 C ATOM 51 CG TYR A 4 9.188 -3.210 2.830 1.00 0.00 C ATOM 52 CD1 TYR A 4 10.030 -2.147 3.134 1.00 0.00 C ATOM 53 CD2 TYR A 4 8.034 -3.370 3.590 1.00 0.00 C ATOM 54 CE1 TYR A 4 9.732 -1.272 4.161 1.00 0.00 C ATOM 55 CE2 TYR A 4 7.729 -2.498 4.619 1.00 0.00 C ATOM 56 CZ TYR A 4 8.582 -1.452 4.900 1.00 0.00 C ATOM 57 OH TYR A 4 8.282 -0.581 5.923 1.00 0.00 O ATOM 0 H TYR A 4 9.188 -5.516 -0.677 1.00 0.00 H new ATOM 0 HA TYR A 4 8.304 -2.922 0.413 1.00 0.00 H new ATOM 0 HB2 TYR A 4 9.041 -5.125 1.904 1.00 0.00 H new ATOM 0 HB3 TYR A 4 10.594 -4.341 1.693 1.00 0.00 H new ATOM 0 HD1 TYR A 4 10.932 -2.002 2.558 1.00 0.00 H new ATOM 0 HD2 TYR A 4 7.365 -4.189 3.373 1.00 0.00 H new ATOM 0 HE1 TYR A 4 10.397 -0.451 4.384 1.00 0.00 H new ATOM 0 HE2 TYR A 4 6.828 -2.636 5.199 1.00 0.00 H new ATOM 0 HH TYR A 4 7.352 -0.284 5.838 1.00 0.00 H new ATOM 67 N PRO A 5 10.446 -3.229 -1.725 1.00 0.00 N ATOM 68 CA PRO A 5 11.557 -2.628 -2.467 1.00 0.00 C ATOM 69 C PRO A 5 11.276 -1.179 -2.852 1.00 0.00 C ATOM 70 O PRO A 5 12.185 -0.440 -3.231 1.00 0.00 O ATOM 71 CB PRO A 5 11.630 -3.496 -3.718 1.00 0.00 C ATOM 72 CG PRO A 5 10.212 -3.860 -3.975 1.00 0.00 C ATOM 73 CD PRO A 5 9.584 -4.039 -2.616 1.00 0.00 C ATOM 0 HA PRO A 5 12.478 -2.597 -1.884 1.00 0.00 H new ATOM 0 HB2 PRO A 5 12.063 -2.953 -4.558 1.00 0.00 H new ATOM 0 HB3 PRO A 5 12.248 -4.380 -3.557 1.00 0.00 H new ATOM 0 HG2 PRO A 5 9.704 -3.080 -4.541 1.00 0.00 H new ATOM 0 HG3 PRO A 5 10.143 -4.776 -4.562 1.00 0.00 H new ATOM 0 HD2 PRO A 5 8.552 -3.689 -2.602 1.00 0.00 H new ATOM 0 HD3 PRO A 5 9.569 -5.087 -2.316 1.00 0.00 H new ATOM 81 N LEU A 6 10.004 -0.785 -2.762 1.00 0.00 N ATOM 82 CA LEU A 6 9.578 0.570 -3.109 1.00 0.00 C ATOM 83 C LEU A 6 10.249 1.046 -4.396 1.00 0.00 C ATOM 84 O LEU A 6 11.286 1.710 -4.363 1.00 0.00 O ATOM 85 CB LEU A 6 9.851 1.546 -1.953 1.00 0.00 C ATOM 86 CG LEU A 6 11.308 1.645 -1.487 1.00 0.00 C ATOM 87 CD1 LEU A 6 11.570 3.006 -0.859 1.00 0.00 C ATOM 88 CD2 LEU A 6 11.630 0.532 -0.499 1.00 0.00 C ATOM 0 H LEU A 6 9.246 -1.392 -2.449 1.00 0.00 H new ATOM 0 HA LEU A 6 8.502 0.547 -3.283 1.00 0.00 H new ATOM 0 HB2 LEU A 6 9.519 2.539 -2.256 1.00 0.00 H new ATOM 0 HB3 LEU A 6 9.237 1.251 -1.102 1.00 0.00 H new ATOM 0 HG LEU A 6 11.957 1.532 -2.355 1.00 0.00 H new ATOM 0 HD11 LEU A 6 12.608 3.062 -0.533 1.00 0.00 H new ATOM 0 HD12 LEU A 6 11.377 3.789 -1.593 1.00 0.00 H new ATOM 0 HD13 LEU A 6 10.912 3.143 -0.001 1.00 0.00 H new ATOM 0 HD21 LEU A 6 12.668 0.618 -0.179 1.00 0.00 H new ATOM 0 HD22 LEU A 6 10.975 0.615 0.368 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.477 -0.435 -0.978 1.00 0.00 H new ATOM 100 N ALA A 7 9.646 0.689 -5.532 1.00 0.00 N ATOM 101 CA ALA A 7 10.169 1.062 -6.849 1.00 0.00 C ATOM 102 C ALA A 7 10.726 2.477 -6.851 1.00 0.00 C ATOM 103 O ALA A 7 11.933 2.685 -6.736 1.00 0.00 O ATOM 104 CB ALA A 7 9.082 0.922 -7.905 1.00 0.00 C ATOM 0 H ALA A 7 8.788 0.138 -5.566 1.00 0.00 H new ATOM 0 HA ALA A 7 10.988 0.383 -7.086 1.00 0.00 H new ATOM 0 HB1 ALA A 7 9.483 1.202 -8.879 1.00 0.00 H new ATOM 0 HB2 ALA A 7 8.738 -0.112 -7.938 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.246 1.575 -7.655 1.00 0.00 H new ATOM 110 N SER A 8 9.832 3.443 -6.976 1.00 0.00 N ATOM 111 CA SER A 8 10.218 4.842 -6.986 1.00 0.00 C ATOM 112 C SER A 8 10.920 5.202 -5.682 1.00 0.00 C ATOM 113 O SER A 8 11.392 4.325 -4.958 1.00 0.00 O ATOM 114 CB SER A 8 8.986 5.728 -7.191 1.00 0.00 C ATOM 115 OG SER A 8 9.351 7.002 -7.695 1.00 0.00 O ATOM 0 H SER A 8 8.829 3.282 -7.072 1.00 0.00 H new ATOM 0 HA SER A 8 10.909 5.011 -7.812 1.00 0.00 H new ATOM 0 HB2 SER A 8 8.297 5.244 -7.883 1.00 0.00 H new ATOM 0 HB3 SER A 8 8.457 5.846 -6.245 1.00 0.00 H new ATOM 0 HG SER A 8 8.546 7.548 -7.818 1.00 0.00 H new ATOM 121 N ASN A 9 10.985 6.489 -5.384 1.00 0.00 N ATOM 122 CA ASN A 9 11.629 6.953 -4.161 1.00 0.00 C ATOM 123 C ASN A 9 10.649 6.928 -2.993 1.00 0.00 C ATOM 124 O ASN A 9 10.418 7.943 -2.336 1.00 0.00 O ATOM 125 CB ASN A 9 12.188 8.364 -4.356 1.00 0.00 C ATOM 126 CG ASN A 9 13.562 8.533 -3.739 1.00 0.00 C ATOM 127 OD1 ASN A 9 14.447 9.156 -4.326 1.00 0.00 O ATOM 128 ND2 ASN A 9 13.750 7.974 -2.548 1.00 0.00 N ATOM 0 H ASN A 9 10.601 7.231 -5.969 1.00 0.00 H new ATOM 0 HA ASN A 9 12.454 6.279 -3.931 1.00 0.00 H new ATOM 0 HB2 ASN A 9 12.242 8.586 -5.422 1.00 0.00 H new ATOM 0 HB3 ASN A 9 11.503 9.087 -3.914 1.00 0.00 H new ATOM 0 HD21 ASN A 9 14.655 8.053 -2.085 1.00 0.00 H new ATOM 0 HD22 ASN A 9 12.989 7.466 -2.097 1.00 0.00 H new ATOM 135 N GLY A 10 10.073 5.756 -2.740 1.00 0.00 N ATOM 136 CA GLY A 10 9.124 5.615 -1.653 1.00 0.00 C ATOM 137 C GLY A 10 7.690 5.482 -2.135 1.00 0.00 C ATOM 138 O GLY A 10 6.780 5.280 -1.332 1.00 0.00 O ATOM 0 H GLY A 10 10.248 4.902 -3.270 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.386 4.739 -1.060 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.202 6.480 -0.995 1.00 0.00 H new ATOM 142 N CYS A 11 7.483 5.596 -3.445 1.00 0.00 N ATOM 143 CA CYS A 11 6.142 5.488 -4.014 1.00 0.00 C ATOM 144 C CYS A 11 5.892 4.078 -4.547 1.00 0.00 C ATOM 145 O CYS A 11 6.606 3.606 -5.431 1.00 0.00 O ATOM 146 CB CYS A 11 5.943 6.500 -5.149 1.00 0.00 C ATOM 147 SG CYS A 11 6.940 8.019 -5.005 1.00 0.00 S ATOM 0 H CYS A 11 8.222 5.762 -4.129 1.00 0.00 H new ATOM 0 HA CYS A 11 5.430 5.703 -3.217 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.181 6.014 -6.095 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.889 6.777 -5.189 1.00 0.00 H new ATOM 152 N LYS A 12 4.873 3.411 -4.012 1.00 0.00 N ATOM 153 CA LYS A 12 4.535 2.057 -4.447 1.00 0.00 C ATOM 154 C LYS A 12 3.116 2.002 -5.006 1.00 0.00 C ATOM 155 O LYS A 12 2.913 2.056 -6.219 1.00 0.00 O ATOM 156 CB LYS A 12 4.676 1.074 -3.285 1.00 0.00 C ATOM 157 CG LYS A 12 6.110 0.656 -3.012 1.00 0.00 C ATOM 158 CD LYS A 12 6.178 -0.734 -2.402 1.00 0.00 C ATOM 159 CE LYS A 12 6.571 -1.779 -3.434 1.00 0.00 C ATOM 160 NZ LYS A 12 5.780 -3.032 -3.284 1.00 0.00 N ATOM 0 H LYS A 12 4.269 3.783 -3.280 1.00 0.00 H new ATOM 0 HA LYS A 12 5.229 1.774 -5.238 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.261 1.527 -2.385 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.082 0.185 -3.498 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.679 0.675 -3.942 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.577 1.374 -2.338 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.900 -0.739 -1.585 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.210 -0.992 -1.973 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.423 -1.374 -4.435 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.633 -2.006 -3.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.236 -3.797 -3.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.733 -3.295 -2.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.818 -2.881 -3.648 1.00 0.00 H new ATOM 174 N PHE A 13 2.136 1.895 -4.113 1.00 0.00 N ATOM 175 CA PHE A 13 0.736 1.839 -4.513 1.00 0.00 C ATOM 176 C PHE A 13 -0.017 3.055 -3.981 1.00 0.00 C ATOM 177 O PHE A 13 0.593 3.986 -3.452 1.00 0.00 O ATOM 178 CB PHE A 13 0.091 0.544 -4.010 1.00 0.00 C ATOM 179 CG PHE A 13 0.298 -0.626 -4.929 1.00 0.00 C ATOM 180 CD1 PHE A 13 0.074 -0.505 -6.291 1.00 0.00 C ATOM 181 CD2 PHE A 13 0.718 -1.849 -4.430 1.00 0.00 C ATOM 182 CE1 PHE A 13 0.265 -1.580 -7.138 1.00 0.00 C ATOM 183 CE2 PHE A 13 0.910 -2.928 -5.272 1.00 0.00 C ATOM 184 CZ PHE A 13 0.683 -2.794 -6.627 1.00 0.00 C ATOM 0 H PHE A 13 2.288 1.845 -3.106 1.00 0.00 H new ATOM 0 HA PHE A 13 0.683 1.851 -5.602 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.499 0.302 -3.029 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.979 0.708 -3.879 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.254 0.441 -6.696 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.897 -1.960 -3.371 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.088 -1.472 -8.198 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.237 -3.875 -4.870 1.00 0.00 H new ATOM 0 HZ PHE A 13 0.832 -3.636 -7.286 1.00 0.00 H new ATOM 194 N GLY A 14 -1.337 3.052 -4.126 1.00 0.00 N ATOM 195 CA GLY A 14 -2.133 4.172 -3.657 1.00 0.00 C ATOM 196 C GLY A 14 -2.484 4.076 -2.184 1.00 0.00 C ATOM 197 O GLY A 14 -3.281 3.230 -1.782 1.00 0.00 O ATOM 0 H GLY A 14 -1.869 2.297 -4.558 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.587 5.098 -3.835 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.052 4.227 -4.241 1.00 0.00 H new ATOM 201 N CYS A 15 -1.888 4.955 -1.382 1.00 0.00 N ATOM 202 CA CYS A 15 -2.138 4.980 0.059 1.00 0.00 C ATOM 203 C CYS A 15 -1.332 6.084 0.737 1.00 0.00 C ATOM 204 O CYS A 15 -0.972 5.971 1.909 1.00 0.00 O ATOM 205 CB CYS A 15 -1.783 3.633 0.680 1.00 0.00 C ATOM 206 SG CYS A 15 -2.686 3.247 2.215 1.00 0.00 S ATOM 0 H CYS A 15 -1.227 5.661 -1.705 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.198 5.181 0.211 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.980 2.848 -0.050 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.713 3.614 0.888 1.00 0.00 H new ATOM 211 N SER A 16 -1.049 7.147 -0.005 1.00 0.00 N ATOM 212 CA SER A 16 -0.284 8.270 0.523 1.00 0.00 C ATOM 213 C SER A 16 -1.019 8.928 1.686 1.00 0.00 C ATOM 214 O SER A 16 -2.167 8.592 1.977 1.00 0.00 O ATOM 215 CB SER A 16 -0.020 9.297 -0.581 1.00 0.00 C ATOM 216 OG SER A 16 1.370 9.440 -0.821 1.00 0.00 O ATOM 0 H SER A 16 -1.339 7.255 -0.977 1.00 0.00 H new ATOM 0 HA SER A 16 0.670 7.890 0.890 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.521 8.987 -1.498 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.444 10.260 -0.296 1.00 0.00 H new ATOM 0 HG SER A 16 1.513 10.100 -1.531 1.00 0.00 H new ATOM 222 N GLY A 17 -0.354 9.872 2.342 1.00 0.00 N ATOM 223 CA GLY A 17 -0.962 10.568 3.461 1.00 0.00 C ATOM 224 C GLY A 17 -1.480 11.935 3.067 1.00 0.00 C ATOM 225 O GLY A 17 -2.501 12.394 3.580 1.00 0.00 O ATOM 0 H GLY A 17 0.596 10.168 2.119 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.783 9.970 3.857 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.230 10.675 4.262 1.00 0.00 H new ATOM 229 N LEU A 18 -0.774 12.582 2.146 1.00 0.00 N ATOM 230 CA LEU A 18 -1.163 13.903 1.668 1.00 0.00 C ATOM 231 C LEU A 18 -2.306 13.795 0.663 1.00 0.00 C ATOM 232 O LEU A 18 -2.167 14.183 -0.497 1.00 0.00 O ATOM 233 CB LEU A 18 0.035 14.608 1.027 1.00 0.00 C ATOM 234 CG LEU A 18 0.854 13.744 0.064 1.00 0.00 C ATOM 235 CD1 LEU A 18 1.298 14.561 -1.141 1.00 0.00 C ATOM 236 CD2 LEU A 18 2.058 13.145 0.776 1.00 0.00 C ATOM 0 H LEU A 18 0.073 12.211 1.715 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.505 14.490 2.520 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.324 15.485 0.489 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.693 14.967 1.819 1.00 0.00 H new ATOM 0 HG LEU A 18 0.222 12.928 -0.288 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.879 13.930 -1.814 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.422 14.941 -1.666 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.912 15.397 -0.807 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.628 12.534 0.076 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.691 13.946 1.157 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.719 12.525 1.606 1.00 0.00 H new ATOM 248 N GLY A 19 -3.435 13.261 1.115 1.00 0.00 N ATOM 249 CA GLY A 19 -4.584 13.105 0.244 1.00 0.00 C ATOM 250 C GLY A 19 -4.973 11.652 0.058 1.00 0.00 C ATOM 251 O GLY A 19 -4.155 10.833 -0.363 1.00 0.00 O ATOM 0 H GLY A 19 -3.575 12.933 2.071 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.429 13.655 0.659 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.363 13.547 -0.728 1.00 0.00 H new ATOM 255 N GLU A 20 -6.223 11.329 0.374 1.00 0.00 N ATOM 256 CA GLU A 20 -6.719 9.963 0.241 1.00 0.00 C ATOM 257 C GLU A 20 -7.175 9.662 -1.189 1.00 0.00 C ATOM 258 O GLU A 20 -7.887 8.687 -1.425 1.00 0.00 O ATOM 259 CB GLU A 20 -7.876 9.726 1.214 1.00 0.00 C ATOM 260 CG GLU A 20 -7.425 9.443 2.638 1.00 0.00 C ATOM 261 CD GLU A 20 -7.514 7.972 2.996 1.00 0.00 C ATOM 262 OE1 GLU A 20 -8.615 7.396 2.867 1.00 0.00 O ATOM 263 OE2 GLU A 20 -6.484 7.397 3.403 1.00 0.00 O ATOM 0 H GLU A 20 -6.912 11.995 0.724 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.896 9.289 0.480 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.525 10.602 1.214 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -8.474 8.887 0.857 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -6.397 9.782 2.764 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -8.038 10.020 3.331 1.00 0.00 H new ATOM 270 N ASN A 21 -6.766 10.500 -2.140 1.00 0.00 N ATOM 271 CA ASN A 21 -7.142 10.310 -3.536 1.00 0.00 C ATOM 272 C ASN A 21 -6.264 9.252 -4.203 1.00 0.00 C ATOM 273 O ASN A 21 -5.572 9.528 -5.183 1.00 0.00 O ATOM 274 CB ASN A 21 -7.044 11.636 -4.295 1.00 0.00 C ATOM 275 CG ASN A 21 -8.271 11.908 -5.144 1.00 0.00 C ATOM 276 OD1 ASN A 21 -9.374 12.076 -4.624 1.00 0.00 O ATOM 277 ND2 ASN A 21 -8.084 11.955 -6.458 1.00 0.00 N ATOM 0 H ASN A 21 -6.176 11.314 -1.968 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.174 9.960 -3.565 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.911 12.450 -3.583 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -6.160 11.622 -4.933 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.872 12.136 -7.079 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -7.152 11.810 -6.846 1.00 0.00 H new ATOM 284 N ASN A 22 -6.301 8.037 -3.665 1.00 0.00 N ATOM 285 CA ASN A 22 -5.513 6.935 -4.207 1.00 0.00 C ATOM 286 C ASN A 22 -5.813 5.634 -3.465 1.00 0.00 C ATOM 287 O ASN A 22 -4.919 5.021 -2.882 1.00 0.00 O ATOM 288 CB ASN A 22 -4.018 7.255 -4.124 1.00 0.00 C ATOM 289 CG ASN A 22 -3.594 7.681 -2.732 1.00 0.00 C ATOM 290 OD1 ASN A 22 -2.932 8.828 -2.640 1.00 0.00 O flip ATOM 291 ND2 ASN A 22 -3.861 6.987 -1.750 1.00 0.00 N flip ATOM 0 H ASN A 22 -6.868 7.790 -2.854 1.00 0.00 H new ATOM 0 HA ASN A 22 -5.789 6.806 -5.254 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.444 6.378 -4.423 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.779 8.048 -4.832 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.372 6.112 -1.868 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -3.571 7.287 -0.819 1.00 0.00 H new ATOM 298 N PRO A 23 -7.084 5.193 -3.472 1.00 0.00 N ATOM 299 CA PRO A 23 -7.499 3.965 -2.799 1.00 0.00 C ATOM 300 C PRO A 23 -7.327 2.728 -3.677 1.00 0.00 C ATOM 301 O PRO A 23 -8.139 1.804 -3.629 1.00 0.00 O ATOM 302 CB PRO A 23 -8.977 4.225 -2.532 1.00 0.00 C ATOM 303 CG PRO A 23 -9.422 5.057 -3.688 1.00 0.00 C ATOM 304 CD PRO A 23 -8.222 5.860 -4.134 1.00 0.00 C ATOM 0 HA PRO A 23 -6.906 3.757 -1.908 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.540 3.294 -2.473 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -9.124 4.747 -1.587 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.789 4.428 -4.499 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -10.242 5.715 -3.398 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -8.115 5.850 -5.219 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -8.305 6.904 -3.831 1.00 0.00 H new ATOM 312 N THR A 24 -6.269 2.717 -4.482 1.00 0.00 N ATOM 313 CA THR A 24 -5.997 1.595 -5.374 1.00 0.00 C ATOM 314 C THR A 24 -5.314 0.450 -4.630 1.00 0.00 C ATOM 315 O THR A 24 -5.650 -0.717 -4.826 1.00 0.00 O ATOM 316 CB THR A 24 -5.125 2.051 -6.544 1.00 0.00 C ATOM 317 OG1 THR A 24 -4.244 3.084 -6.139 1.00 0.00 O ATOM 318 CG2 THR A 24 -5.925 2.564 -7.722 1.00 0.00 C ATOM 0 H THR A 24 -5.586 3.473 -4.535 1.00 0.00 H new ATOM 0 HA THR A 24 -6.951 1.231 -5.756 1.00 0.00 H new ATOM 0 HB THR A 24 -4.575 1.164 -6.858 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.335 2.875 -6.440 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.246 2.871 -8.517 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.580 1.774 -8.089 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.527 3.417 -7.409 1.00 0.00 H new ATOM 326 N CYS A 25 -4.350 0.792 -3.780 1.00 0.00 N ATOM 327 CA CYS A 25 -3.610 -0.207 -3.009 1.00 0.00 C ATOM 328 C CYS A 25 -4.546 -1.236 -2.383 1.00 0.00 C ATOM 329 O CYS A 25 -4.166 -2.390 -2.178 1.00 0.00 O ATOM 330 CB CYS A 25 -2.781 0.475 -1.916 1.00 0.00 C ATOM 331 SG CYS A 25 -1.789 -0.673 -0.904 1.00 0.00 S ATOM 0 H CYS A 25 -4.061 1.755 -3.606 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.944 -0.729 -3.696 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.114 1.201 -2.381 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.451 1.032 -1.262 1.00 0.00 H new ATOM 336 N ASN A 26 -5.767 -0.815 -2.082 1.00 0.00 N ATOM 337 CA ASN A 26 -6.751 -1.705 -1.481 1.00 0.00 C ATOM 338 C ASN A 26 -7.070 -2.874 -2.409 1.00 0.00 C ATOM 339 O ASN A 26 -6.692 -4.015 -2.140 1.00 0.00 O ATOM 340 CB ASN A 26 -8.031 -0.936 -1.151 1.00 0.00 C ATOM 341 CG ASN A 26 -7.849 0.017 0.014 1.00 0.00 C ATOM 342 OD1 ASN A 26 -6.797 0.039 0.653 1.00 0.00 O ATOM 343 ND2 ASN A 26 -8.875 0.811 0.296 1.00 0.00 N ATOM 0 H ASN A 26 -6.099 0.136 -2.244 1.00 0.00 H new ATOM 0 HA ASN A 26 -6.327 -2.103 -0.559 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.351 -0.375 -2.029 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -8.827 -1.643 -0.917 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.810 1.473 1.069 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -9.728 0.759 -0.260 1.00 0.00 H new ATOM 350 N HIS A 27 -7.771 -2.584 -3.500 1.00 0.00 N ATOM 351 CA HIS A 27 -8.147 -3.615 -4.459 1.00 0.00 C ATOM 352 C HIS A 27 -6.945 -4.099 -5.267 1.00 0.00 C ATOM 353 O HIS A 27 -6.835 -5.285 -5.572 1.00 0.00 O ATOM 354 CB HIS A 27 -9.240 -3.103 -5.400 1.00 0.00 C ATOM 355 CG HIS A 27 -8.925 -1.787 -6.040 1.00 0.00 C ATOM 356 ND1 HIS A 27 -7.963 -1.634 -7.016 1.00 0.00 N ATOM 357 CD2 HIS A 27 -9.463 -0.558 -5.849 1.00 0.00 C ATOM 358 CE1 HIS A 27 -7.922 -0.369 -7.396 1.00 0.00 C ATOM 359 NE2 HIS A 27 -8.822 0.304 -6.704 1.00 0.00 N ATOM 0 H HIS A 27 -8.089 -1.646 -3.741 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.533 -4.462 -3.892 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -9.409 -3.844 -6.181 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -10.172 -3.010 -4.842 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.249 -0.304 -5.154 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -7.264 0.044 -8.146 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.011 1.303 -6.790 1.00 0.00 H new ATOM 368 N VAL A 28 -6.045 -3.185 -5.616 1.00 0.00 N ATOM 369 CA VAL A 28 -4.864 -3.546 -6.393 1.00 0.00 C ATOM 370 C VAL A 28 -4.065 -4.649 -5.701 1.00 0.00 C ATOM 371 O VAL A 28 -3.632 -5.607 -6.340 1.00 0.00 O ATOM 372 CB VAL A 28 -3.952 -2.324 -6.638 1.00 0.00 C ATOM 373 CG1 VAL A 28 -2.634 -2.745 -7.275 1.00 0.00 C ATOM 374 CG2 VAL A 28 -4.663 -1.302 -7.512 1.00 0.00 C ATOM 0 H VAL A 28 -6.110 -2.196 -5.375 1.00 0.00 H new ATOM 0 HA VAL A 28 -5.218 -3.915 -7.356 1.00 0.00 H new ATOM 0 HB VAL A 28 -3.729 -1.867 -5.674 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -2.011 -1.866 -7.437 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.116 -3.440 -6.614 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.831 -3.231 -8.231 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.009 -0.446 -7.677 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.915 -1.756 -8.471 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -5.575 -0.971 -7.016 1.00 0.00 H new ATOM 384 N CYS A 29 -3.870 -4.505 -4.396 1.00 0.00 N ATOM 385 CA CYS A 29 -3.118 -5.489 -3.627 1.00 0.00 C ATOM 386 C CYS A 29 -3.893 -6.798 -3.484 1.00 0.00 C ATOM 387 O CYS A 29 -3.319 -7.880 -3.597 1.00 0.00 O ATOM 388 CB CYS A 29 -2.770 -4.939 -2.243 1.00 0.00 C ATOM 389 SG CYS A 29 -1.661 -6.014 -1.277 1.00 0.00 S ATOM 0 H CYS A 29 -4.221 -3.719 -3.849 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.197 -5.695 -4.172 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.302 -3.961 -2.359 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.692 -4.787 -1.681 1.00 0.00 H new ATOM 394 N GLU A 30 -5.192 -6.698 -3.219 1.00 0.00 N ATOM 395 CA GLU A 30 -6.024 -7.887 -3.044 1.00 0.00 C ATOM 396 C GLU A 30 -6.380 -8.546 -4.380 1.00 0.00 C ATOM 397 O GLU A 30 -7.043 -9.583 -4.403 1.00 0.00 O ATOM 398 CB GLU A 30 -7.301 -7.538 -2.273 1.00 0.00 C ATOM 399 CG GLU A 30 -8.313 -6.742 -3.081 1.00 0.00 C ATOM 400 CD GLU A 30 -9.486 -7.586 -3.542 1.00 0.00 C ATOM 401 OE1 GLU A 30 -9.304 -8.809 -3.720 1.00 0.00 O ATOM 402 OE2 GLU A 30 -10.586 -7.024 -3.724 1.00 0.00 O ATOM 0 H GLU A 30 -5.690 -5.813 -3.121 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.440 -8.606 -2.469 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.770 -8.460 -1.930 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.032 -6.968 -1.384 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -8.682 -5.912 -2.478 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -7.818 -6.309 -3.950 1.00 0.00 H new ATOM 409 N LYS A 31 -5.947 -7.949 -5.489 1.00 0.00 N ATOM 410 CA LYS A 31 -6.242 -8.506 -6.807 1.00 0.00 C ATOM 411 C LYS A 31 -5.061 -9.298 -7.364 1.00 0.00 C ATOM 412 O LYS A 31 -5.189 -10.485 -7.666 1.00 0.00 O ATOM 413 CB LYS A 31 -6.623 -7.393 -7.786 1.00 0.00 C ATOM 414 CG LYS A 31 -7.781 -7.758 -8.700 1.00 0.00 C ATOM 415 CD LYS A 31 -7.302 -8.101 -10.101 1.00 0.00 C ATOM 416 CE LYS A 31 -8.409 -7.922 -11.127 1.00 0.00 C ATOM 417 NZ LYS A 31 -8.318 -8.923 -12.225 1.00 0.00 N ATOM 0 H LYS A 31 -5.397 -7.090 -5.502 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.083 -9.189 -6.689 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.884 -6.498 -7.222 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -5.754 -7.143 -8.395 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.322 -8.607 -8.282 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.483 -6.926 -8.749 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -6.455 -7.466 -10.363 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -6.947 -9.131 -10.123 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -9.377 -8.011 -10.635 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -8.356 -6.917 -11.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -9.091 -8.766 -12.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -7.405 -8.822 -12.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -8.395 -9.881 -11.828 1.00 0.00 H new ATOM 431 N LYS A 32 -3.918 -8.635 -7.517 1.00 0.00 N ATOM 432 CA LYS A 32 -2.728 -9.283 -8.061 1.00 0.00 C ATOM 433 C LYS A 32 -1.757 -9.699 -6.963 1.00 0.00 C ATOM 434 O LYS A 32 -1.071 -10.715 -7.083 1.00 0.00 O ATOM 435 CB LYS A 32 -2.024 -8.346 -9.041 1.00 0.00 C ATOM 436 CG LYS A 32 -1.533 -7.063 -8.393 1.00 0.00 C ATOM 437 CD LYS A 32 -0.294 -6.523 -9.091 1.00 0.00 C ATOM 438 CE LYS A 32 -0.629 -5.351 -10.000 1.00 0.00 C ATOM 439 NZ LYS A 32 -0.063 -4.072 -9.489 1.00 0.00 N ATOM 0 H LYS A 32 -3.791 -7.653 -7.273 1.00 0.00 H new ATOM 0 HA LYS A 32 -3.053 -10.184 -8.580 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.177 -8.867 -9.488 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.709 -8.097 -9.852 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.324 -6.314 -8.423 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.308 -7.248 -7.343 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.436 -6.209 -8.345 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.170 -7.317 -9.676 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.242 -5.545 -11.000 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.711 -5.259 -10.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.328 -3.295 -10.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.438 -3.882 -8.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.973 -4.145 -9.444 1.00 0.00 H new ATOM 453 N ALA A 33 -1.702 -8.919 -5.893 1.00 0.00 N ATOM 454 CA ALA A 33 -0.813 -9.223 -4.782 1.00 0.00 C ATOM 455 C ALA A 33 -1.574 -9.941 -3.677 1.00 0.00 C ATOM 456 O ALA A 33 -1.082 -10.085 -2.557 1.00 0.00 O ATOM 457 CB ALA A 33 -0.176 -7.949 -4.248 1.00 0.00 C ATOM 0 H ALA A 33 -2.260 -8.074 -5.771 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.021 -9.880 -5.141 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.486 -8.194 -3.417 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.398 -7.469 -5.041 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -0.955 -7.270 -3.903 1.00 0.00 H new ATOM 463 N GLY A 34 -2.781 -10.392 -4.009 1.00 0.00 N ATOM 464 CA GLY A 34 -3.607 -11.092 -3.052 1.00 0.00 C ATOM 465 C GLY A 34 -3.839 -10.292 -1.785 1.00 0.00 C ATOM 466 O GLY A 34 -3.178 -9.280 -1.552 1.00 0.00 O ATOM 0 H GLY A 34 -3.200 -10.282 -4.932 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -4.568 -11.326 -3.510 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.136 -12.041 -2.797 1.00 0.00 H new ATOM 470 N SER A 35 -4.784 -10.741 -0.965 1.00 0.00 N ATOM 471 CA SER A 35 -5.101 -10.053 0.281 1.00 0.00 C ATOM 472 C SER A 35 -4.540 -10.810 1.480 1.00 0.00 C ATOM 473 O SER A 35 -4.933 -11.946 1.747 1.00 0.00 O ATOM 474 CB SER A 35 -6.615 -9.890 0.429 1.00 0.00 C ATOM 475 OG SER A 35 -6.953 -9.422 1.724 1.00 0.00 O ATOM 0 H SER A 35 -5.342 -11.576 -1.141 1.00 0.00 H new ATOM 0 HA SER A 35 -4.638 -9.067 0.248 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.984 -9.191 -0.322 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.107 -10.845 0.244 1.00 0.00 H new ATOM 0 HG SER A 35 -7.926 -9.325 1.793 1.00 0.00 H new ATOM 481 N ASP A 36 -3.623 -10.173 2.200 1.00 0.00 N ATOM 482 CA ASP A 36 -3.012 -10.789 3.371 1.00 0.00 C ATOM 483 C ASP A 36 -2.117 -9.796 4.110 1.00 0.00 C ATOM 484 O ASP A 36 -2.443 -9.357 5.211 1.00 0.00 O ATOM 485 CB ASP A 36 -2.202 -12.021 2.961 1.00 0.00 C ATOM 486 CG ASP A 36 -2.400 -13.184 3.913 1.00 0.00 C ATOM 487 OD1 ASP A 36 -2.150 -13.009 5.124 1.00 0.00 O ATOM 488 OD2 ASP A 36 -2.807 -14.269 3.448 1.00 0.00 O ATOM 0 H ASP A 36 -3.287 -9.232 1.993 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.811 -11.096 4.046 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -2.491 -12.325 1.955 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.144 -11.761 2.924 1.00 0.00 H new ATOM 493 N TYR A 37 -0.985 -9.454 3.501 1.00 0.00 N ATOM 494 CA TYR A 37 -0.047 -8.521 4.112 1.00 0.00 C ATOM 495 C TYR A 37 -0.088 -7.155 3.430 1.00 0.00 C ATOM 496 O TYR A 37 0.268 -7.019 2.258 1.00 0.00 O ATOM 497 CB TYR A 37 1.374 -9.083 4.057 1.00 0.00 C ATOM 498 CG TYR A 37 2.192 -8.777 5.291 1.00 0.00 C ATOM 499 CD1 TYR A 37 2.037 -9.520 6.454 1.00 0.00 C ATOM 500 CD2 TYR A 37 3.119 -7.741 5.293 1.00 0.00 C ATOM 501 CE1 TYR A 37 2.783 -9.242 7.584 1.00 0.00 C ATOM 502 CE2 TYR A 37 3.868 -7.457 6.418 1.00 0.00 C ATOM 503 CZ TYR A 37 3.697 -8.210 7.560 1.00 0.00 C ATOM 504 OH TYR A 37 4.442 -7.929 8.683 1.00 0.00 O ATOM 0 H TYR A 37 -0.697 -9.808 2.589 1.00 0.00 H new ATOM 0 HA TYR A 37 -0.346 -8.390 5.152 1.00 0.00 H new ATOM 0 HB2 TYR A 37 1.324 -10.164 3.923 1.00 0.00 H new ATOM 0 HB3 TYR A 37 1.883 -8.677 3.183 1.00 0.00 H new ATOM 0 HD1 TYR A 37 1.322 -10.329 6.476 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.256 -7.149 4.400 1.00 0.00 H new ATOM 0 HE1 TYR A 37 2.651 -9.830 8.480 1.00 0.00 H new ATOM 0 HE2 TYR A 37 4.584 -6.649 6.403 1.00 0.00 H new ATOM 0 HH TYR A 37 5.039 -7.174 8.499 1.00 0.00 H new ATOM 514 N GLY A 38 -0.515 -6.144 4.183 1.00 0.00 N ATOM 515 CA GLY A 38 -0.589 -4.793 3.657 1.00 0.00 C ATOM 516 C GLY A 38 0.050 -3.789 4.596 1.00 0.00 C ATOM 517 O GLY A 38 -0.200 -3.816 5.801 1.00 0.00 O ATOM 0 H GLY A 38 -0.813 -6.239 5.154 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -0.092 -4.752 2.688 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -1.632 -4.524 3.492 1.00 0.00 H new ATOM 521 N TYR A 39 0.885 -2.908 4.052 1.00 0.00 N ATOM 522 CA TYR A 39 1.566 -1.905 4.866 1.00 0.00 C ATOM 523 C TYR A 39 1.321 -0.494 4.341 1.00 0.00 C ATOM 524 O TYR A 39 1.652 -0.172 3.199 1.00 0.00 O ATOM 525 CB TYR A 39 3.071 -2.208 4.917 1.00 0.00 C ATOM 526 CG TYR A 39 3.946 -1.027 5.297 1.00 0.00 C ATOM 527 CD1 TYR A 39 4.264 -0.039 4.369 1.00 0.00 C ATOM 528 CD2 TYR A 39 4.466 -0.908 6.580 1.00 0.00 C ATOM 529 CE1 TYR A 39 5.071 1.029 4.709 1.00 0.00 C ATOM 530 CE2 TYR A 39 5.272 0.159 6.929 1.00 0.00 C ATOM 531 CZ TYR A 39 5.573 1.124 5.990 1.00 0.00 C ATOM 532 OH TYR A 39 6.377 2.186 6.334 1.00 0.00 O ATOM 0 H TYR A 39 1.106 -2.868 3.057 1.00 0.00 H new ATOM 0 HA TYR A 39 1.156 -1.953 5.875 1.00 0.00 H new ATOM 0 HB2 TYR A 39 3.241 -3.013 5.632 1.00 0.00 H new ATOM 0 HB3 TYR A 39 3.386 -2.577 3.941 1.00 0.00 H new ATOM 0 HD1 TYR A 39 3.872 -0.109 3.365 1.00 0.00 H new ATOM 0 HD2 TYR A 39 4.236 -1.663 7.318 1.00 0.00 H new ATOM 0 HE1 TYR A 39 5.308 1.786 3.976 1.00 0.00 H new ATOM 0 HE2 TYR A 39 5.664 0.237 7.932 1.00 0.00 H new ATOM 0 HH TYR A 39 6.645 2.103 7.273 1.00 0.00 H new ATOM 542 N CYS A 40 0.756 0.345 5.201 1.00 0.00 N ATOM 543 CA CYS A 40 0.475 1.734 4.863 1.00 0.00 C ATOM 544 C CYS A 40 0.653 2.602 6.102 1.00 0.00 C ATOM 545 O CYS A 40 -0.199 2.616 6.990 1.00 0.00 O ATOM 546 CB CYS A 40 -0.943 1.888 4.308 1.00 0.00 C ATOM 547 SG CYS A 40 -1.315 3.560 3.681 1.00 0.00 S ATOM 0 H CYS A 40 0.481 0.083 6.148 1.00 0.00 H new ATOM 0 HA CYS A 40 1.173 2.054 4.090 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.087 1.168 3.502 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.658 1.637 5.091 1.00 0.00 H new ATOM 552 N TYR A 41 1.775 3.311 6.166 1.00 0.00 N ATOM 553 CA TYR A 41 2.072 4.163 7.311 1.00 0.00 C ATOM 554 C TYR A 41 2.327 5.598 6.873 1.00 0.00 C ATOM 555 O TYR A 41 1.648 6.524 7.317 1.00 0.00 O ATOM 556 CB TYR A 41 3.293 3.624 8.061 1.00 0.00 C ATOM 557 CG TYR A 41 3.227 3.828 9.558 1.00 0.00 C ATOM 558 CD1 TYR A 41 3.279 5.104 10.106 1.00 0.00 C ATOM 559 CD2 TYR A 41 3.112 2.747 10.423 1.00 0.00 C ATOM 560 CE1 TYR A 41 3.220 5.296 11.474 1.00 0.00 C ATOM 561 CE2 TYR A 41 3.052 2.930 11.791 1.00 0.00 C ATOM 562 CZ TYR A 41 3.107 4.207 12.311 1.00 0.00 C ATOM 563 OH TYR A 41 3.046 4.393 13.673 1.00 0.00 O ATOM 0 H TYR A 41 2.492 3.313 5.440 1.00 0.00 H new ATOM 0 HA TYR A 41 1.207 4.156 7.974 1.00 0.00 H new ATOM 0 HB2 TYR A 41 3.395 2.559 7.853 1.00 0.00 H new ATOM 0 HB3 TYR A 41 4.189 4.111 7.676 1.00 0.00 H new ATOM 0 HD1 TYR A 41 3.367 5.960 9.453 1.00 0.00 H new ATOM 0 HD2 TYR A 41 3.069 1.746 10.019 1.00 0.00 H new ATOM 0 HE1 TYR A 41 3.262 6.294 11.884 1.00 0.00 H new ATOM 0 HE2 TYR A 41 2.963 2.079 12.450 1.00 0.00 H new ATOM 0 HH TYR A 41 2.966 3.524 14.119 1.00 0.00 H new ATOM 573 N ALA A 42 3.306 5.775 5.996 1.00 0.00 N ATOM 574 CA ALA A 42 3.647 7.091 5.495 1.00 0.00 C ATOM 575 C ALA A 42 2.865 7.391 4.219 1.00 0.00 C ATOM 576 O ALA A 42 1.748 6.906 4.042 1.00 0.00 O ATOM 577 CB ALA A 42 5.149 7.175 5.260 1.00 0.00 C ATOM 0 H ALA A 42 3.877 5.019 5.619 1.00 0.00 H new ATOM 0 HA ALA A 42 3.373 7.844 6.234 1.00 0.00 H new ATOM 0 HB1 ALA A 42 5.403 8.166 4.883 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.675 6.998 6.198 1.00 0.00 H new ATOM 0 HB3 ALA A 42 5.446 6.422 4.530 1.00 0.00 H new ATOM 583 N TRP A 43 3.447 8.191 3.336 1.00 0.00 N ATOM 584 CA TRP A 43 2.790 8.548 2.087 1.00 0.00 C ATOM 585 C TRP A 43 3.071 7.509 1.002 1.00 0.00 C ATOM 586 O TRP A 43 3.607 7.833 -0.056 1.00 0.00 O ATOM 587 CB TRP A 43 3.250 9.933 1.624 1.00 0.00 C ATOM 588 CG TRP A 43 3.311 10.942 2.731 1.00 0.00 C ATOM 589 CD1 TRP A 43 2.671 10.878 3.936 1.00 0.00 C ATOM 590 CD2 TRP A 43 4.053 12.167 2.736 1.00 0.00 C ATOM 591 NE1 TRP A 43 2.970 11.988 4.689 1.00 0.00 N ATOM 592 CE2 TRP A 43 3.817 12.794 3.974 1.00 0.00 C ATOM 593 CE3 TRP A 43 4.895 12.795 1.814 1.00 0.00 C ATOM 594 CZ2 TRP A 43 4.392 14.016 4.312 1.00 0.00 C ATOM 595 CZ3 TRP A 43 5.465 14.008 2.150 1.00 0.00 C ATOM 596 CH2 TRP A 43 5.212 14.607 3.390 1.00 0.00 C ATOM 0 H TRP A 43 4.371 8.604 3.461 1.00 0.00 H new ATOM 0 HA TRP A 43 1.715 8.572 2.264 1.00 0.00 H new ATOM 0 HB2 TRP A 43 4.236 9.846 1.167 1.00 0.00 H new ATOM 0 HB3 TRP A 43 2.571 10.293 0.851 1.00 0.00 H new ATOM 0 HD1 TRP A 43 2.024 10.072 4.251 1.00 0.00 H new ATOM 0 HE1 TRP A 43 2.619 12.181 5.627 1.00 0.00 H new ATOM 0 HE3 TRP A 43 5.097 12.340 0.855 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.198 14.481 5.267 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 6.116 14.502 1.444 1.00 0.00 H new ATOM 0 HH2 TRP A 43 5.674 15.555 3.623 1.00 0.00 H new ATOM 607 N THR A 44 2.700 6.258 1.270 1.00 0.00 N ATOM 608 CA THR A 44 2.912 5.178 0.310 1.00 0.00 C ATOM 609 C THR A 44 2.201 3.904 0.759 1.00 0.00 C ATOM 610 O THR A 44 1.575 3.875 1.819 1.00 0.00 O ATOM 611 CB THR A 44 4.407 4.912 0.137 1.00 0.00 C ATOM 612 OG1 THR A 44 4.627 3.769 -0.671 1.00 0.00 O ATOM 613 CG2 THR A 44 5.131 4.696 1.448 1.00 0.00 C ATOM 0 H THR A 44 2.253 5.969 2.140 1.00 0.00 H new ATOM 0 HA THR A 44 2.492 5.486 -0.648 1.00 0.00 H new ATOM 0 HB THR A 44 4.806 5.809 -0.337 1.00 0.00 H new ATOM 0 HG1 THR A 44 5.459 3.881 -1.176 1.00 0.00 H new ATOM 0 HG21 THR A 44 6.188 4.512 1.254 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.025 5.583 2.072 1.00 0.00 H new ATOM 0 HG23 THR A 44 4.702 3.837 1.963 1.00 0.00 H new ATOM 621 N CYS A 45 2.297 2.854 -0.053 1.00 0.00 N ATOM 622 CA CYS A 45 1.654 1.585 0.271 1.00 0.00 C ATOM 623 C CYS A 45 2.515 0.396 -0.134 1.00 0.00 C ATOM 624 O CYS A 45 2.841 0.221 -1.308 1.00 0.00 O ATOM 625 CB CYS A 45 0.298 1.476 -0.426 1.00 0.00 C ATOM 626 SG CYS A 45 -0.945 0.521 0.504 1.00 0.00 S ATOM 0 H CYS A 45 2.810 2.857 -0.934 1.00 0.00 H new ATOM 0 HA CYS A 45 1.518 1.565 1.352 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.089 2.480 -0.603 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.440 1.013 -1.402 1.00 0.00 H new ATOM 631 N TYR A 46 2.846 -0.437 0.842 1.00 0.00 N ATOM 632 CA TYR A 46 3.633 -1.635 0.592 1.00 0.00 C ATOM 633 C TYR A 46 2.708 -2.842 0.596 1.00 0.00 C ATOM 634 O TYR A 46 1.590 -2.761 1.107 1.00 0.00 O ATOM 635 CB TYR A 46 4.718 -1.799 1.653 1.00 0.00 C ATOM 636 CG TYR A 46 5.828 -0.779 1.554 1.00 0.00 C ATOM 637 CD1 TYR A 46 5.562 0.584 1.498 1.00 0.00 C ATOM 638 CD2 TYR A 46 7.148 -1.188 1.514 1.00 0.00 C ATOM 639 CE1 TYR A 46 6.587 1.506 1.404 1.00 0.00 C ATOM 640 CE2 TYR A 46 8.179 -0.277 1.420 1.00 0.00 C ATOM 641 CZ TYR A 46 7.895 1.070 1.365 1.00 0.00 C ATOM 642 OH TYR A 46 8.919 1.984 1.271 1.00 0.00 O ATOM 0 H TYR A 46 2.580 -0.304 1.818 1.00 0.00 H new ATOM 0 HA TYR A 46 4.122 -1.548 -0.378 1.00 0.00 H new ATOM 0 HB2 TYR A 46 4.261 -1.730 2.640 1.00 0.00 H new ATOM 0 HB3 TYR A 46 5.147 -2.798 1.569 1.00 0.00 H new ATOM 0 HD1 TYR A 46 4.539 0.928 1.528 1.00 0.00 H new ATOM 0 HD2 TYR A 46 7.376 -2.243 1.557 1.00 0.00 H new ATOM 0 HE1 TYR A 46 6.365 2.562 1.361 1.00 0.00 H new ATOM 0 HE2 TYR A 46 9.203 -0.618 1.390 1.00 0.00 H new ATOM 0 HH TYR A 46 9.591 1.795 1.959 1.00 0.00 H new ATOM 652 N CYS A 47 3.150 -3.955 0.027 1.00 0.00 N ATOM 653 CA CYS A 47 2.301 -5.141 -0.011 1.00 0.00 C ATOM 654 C CYS A 47 3.092 -6.399 -0.347 1.00 0.00 C ATOM 655 O CYS A 47 4.172 -6.330 -0.926 1.00 0.00 O ATOM 656 CB CYS A 47 1.169 -4.937 -1.024 1.00 0.00 C ATOM 657 SG CYS A 47 -0.474 -4.712 -0.267 1.00 0.00 S ATOM 0 H CYS A 47 4.068 -4.064 -0.405 1.00 0.00 H new ATOM 0 HA CYS A 47 1.879 -5.281 0.984 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.397 -4.065 -1.637 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.135 -5.797 -1.693 1.00 0.00 H new ATOM 662 N GLU A 48 2.539 -7.550 0.020 1.00 0.00 N ATOM 663 CA GLU A 48 3.185 -8.829 -0.244 1.00 0.00 C ATOM 664 C GLU A 48 2.807 -9.350 -1.628 1.00 0.00 C ATOM 665 O GLU A 48 1.695 -9.124 -2.103 1.00 0.00 O ATOM 666 CB GLU A 48 2.794 -9.850 0.826 1.00 0.00 C ATOM 667 CG GLU A 48 3.520 -11.181 0.698 1.00 0.00 C ATOM 668 CD GLU A 48 2.588 -12.369 0.828 1.00 0.00 C ATOM 669 OE1 GLU A 48 1.669 -12.498 -0.009 1.00 0.00 O ATOM 670 OE2 GLU A 48 2.775 -13.172 1.766 1.00 0.00 O ATOM 0 H GLU A 48 1.643 -7.623 0.502 1.00 0.00 H new ATOM 0 HA GLU A 48 4.264 -8.680 -0.214 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.999 -9.428 1.810 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.720 -10.026 0.772 1.00 0.00 H new ATOM 0 HG2 GLU A 48 4.025 -11.224 -0.267 1.00 0.00 H new ATOM 0 HG3 GLU A 48 4.292 -11.244 1.465 1.00 0.00 H new ATOM 677 N HIS A 49 3.741 -10.048 -2.268 1.00 0.00 N ATOM 678 CA HIS A 49 3.514 -10.607 -3.598 1.00 0.00 C ATOM 679 C HIS A 49 3.331 -9.505 -4.640 1.00 0.00 C ATOM 680 O HIS A 49 2.245 -9.336 -5.196 1.00 0.00 O ATOM 681 CB HIS A 49 2.294 -11.533 -3.592 1.00 0.00 C ATOM 682 CG HIS A 49 2.535 -12.836 -2.896 1.00 0.00 C ATOM 683 ND1 HIS A 49 3.617 -13.060 -2.068 1.00 0.00 N ATOM 684 CD2 HIS A 49 1.828 -13.992 -2.907 1.00 0.00 C ATOM 685 CE1 HIS A 49 3.564 -14.295 -1.602 1.00 0.00 C ATOM 686 NE2 HIS A 49 2.488 -14.880 -2.095 1.00 0.00 N ATOM 0 H HIS A 49 4.667 -10.241 -1.885 1.00 0.00 H new ATOM 0 HA HIS A 49 4.397 -11.187 -3.868 1.00 0.00 H new ATOM 0 HB2 HIS A 49 1.462 -11.021 -3.109 1.00 0.00 H new ATOM 0 HB3 HIS A 49 1.993 -11.730 -4.621 1.00 0.00 H new ATOM 0 HD2 HIS A 49 0.915 -14.180 -3.453 1.00 0.00 H new ATOM 0 HE1 HIS A 49 4.279 -14.749 -0.932 1.00 0.00 H new ATOM 0 HE2 HIS A 49 2.194 -15.838 -1.903 1.00 0.00 H new ATOM 695 N VAL A 50 4.404 -8.768 -4.906 1.00 0.00 N ATOM 696 CA VAL A 50 4.375 -7.689 -5.889 1.00 0.00 C ATOM 697 C VAL A 50 5.772 -7.396 -6.414 1.00 0.00 C ATOM 698 O VAL A 50 5.977 -7.220 -7.616 1.00 0.00 O ATOM 699 CB VAL A 50 3.774 -6.392 -5.308 1.00 0.00 C ATOM 700 CG1 VAL A 50 2.253 -6.437 -5.343 1.00 0.00 C ATOM 701 CG2 VAL A 50 4.277 -6.155 -3.893 1.00 0.00 C ATOM 0 H VAL A 50 5.309 -8.898 -4.453 1.00 0.00 H new ATOM 0 HA VAL A 50 3.739 -8.030 -6.706 1.00 0.00 H new ATOM 0 HB VAL A 50 4.100 -5.557 -5.929 1.00 0.00 H new ATOM 0 HG11 VAL A 50 1.852 -5.512 -4.928 1.00 0.00 H new ATOM 0 HG12 VAL A 50 1.916 -6.549 -6.374 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.900 -7.282 -4.752 1.00 0.00 H new ATOM 0 HG21 VAL A 50 3.842 -5.236 -3.501 1.00 0.00 H new ATOM 0 HG22 VAL A 50 3.987 -6.993 -3.259 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.363 -6.066 -3.903 1.00 0.00 H new ATOM 711 N ALA A 51 6.728 -7.356 -5.503 1.00 0.00 N ATOM 712 CA ALA A 51 8.117 -7.095 -5.858 1.00 0.00 C ATOM 713 C ALA A 51 8.657 -8.196 -6.759 1.00 0.00 C ATOM 714 O ALA A 51 8.915 -7.977 -7.942 1.00 0.00 O ATOM 715 CB ALA A 51 8.968 -6.969 -4.604 1.00 0.00 C ATOM 0 H ALA A 51 6.569 -7.501 -4.506 1.00 0.00 H new ATOM 0 HA ALA A 51 8.161 -6.153 -6.405 1.00 0.00 H new ATOM 0 HB1 ALA A 51 10.003 -6.774 -4.885 1.00 0.00 H new ATOM 0 HB2 ALA A 51 8.597 -6.146 -3.993 1.00 0.00 H new ATOM 0 HB3 ALA A 51 8.915 -7.896 -4.034 1.00 0.00 H new ATOM 721 N GLU A 52 8.815 -9.384 -6.190 1.00 0.00 N ATOM 722 CA GLU A 52 9.315 -10.535 -6.935 1.00 0.00 C ATOM 723 C GLU A 52 8.186 -11.245 -7.683 1.00 0.00 C ATOM 724 O GLU A 52 8.236 -12.457 -7.892 1.00 0.00 O ATOM 725 CB GLU A 52 10.016 -11.514 -5.990 1.00 0.00 C ATOM 726 CG GLU A 52 11.454 -11.813 -6.382 1.00 0.00 C ATOM 727 CD GLU A 52 12.331 -12.132 -5.188 1.00 0.00 C ATOM 728 OE1 GLU A 52 11.795 -12.614 -4.168 1.00 0.00 O ATOM 729 OE2 GLU A 52 13.555 -11.900 -5.273 1.00 0.00 O ATOM 0 H GLU A 52 8.604 -9.577 -5.211 1.00 0.00 H new ATOM 0 HA GLU A 52 10.033 -10.172 -7.671 1.00 0.00 H new ATOM 0 HB2 GLU A 52 10.001 -11.105 -4.980 1.00 0.00 H new ATOM 0 HB3 GLU A 52 9.453 -12.447 -5.964 1.00 0.00 H new ATOM 0 HG2 GLU A 52 11.470 -12.654 -7.075 1.00 0.00 H new ATOM 0 HG3 GLU A 52 11.868 -10.955 -6.913 1.00 0.00 H new ATOM 736 N GLY A 53 7.171 -10.487 -8.083 1.00 0.00 N ATOM 737 CA GLY A 53 6.048 -11.063 -8.798 1.00 0.00 C ATOM 738 C GLY A 53 5.516 -10.145 -9.883 1.00 0.00 C ATOM 739 O GLY A 53 5.799 -10.341 -11.065 1.00 0.00 O ATOM 0 H GLY A 53 7.106 -9.482 -7.924 1.00 0.00 H new ATOM 0 HA2 GLY A 53 6.353 -12.009 -9.245 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.248 -11.287 -8.092 1.00 0.00 H new ATOM 743 N THR A 54 4.743 -9.142 -9.481 1.00 0.00 N ATOM 744 CA THR A 54 4.170 -8.193 -10.429 1.00 0.00 C ATOM 745 C THR A 54 5.142 -7.051 -10.709 1.00 0.00 C ATOM 746 O THR A 54 6.308 -7.103 -10.315 1.00 0.00 O ATOM 747 CB THR A 54 2.844 -7.640 -9.898 1.00 0.00 C ATOM 748 OG1 THR A 54 2.138 -6.960 -10.921 1.00 0.00 O ATOM 749 CG2 THR A 54 3.007 -6.680 -8.738 1.00 0.00 C ATOM 0 H THR A 54 4.499 -8.965 -8.507 1.00 0.00 H new ATOM 0 HA THR A 54 3.981 -8.721 -11.364 1.00 0.00 H new ATOM 0 HB THR A 54 2.293 -8.513 -9.547 1.00 0.00 H new ATOM 0 HG1 THR A 54 2.343 -7.370 -11.787 1.00 0.00 H new ATOM 0 HG21 THR A 54 2.027 -6.330 -8.415 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.501 -7.190 -7.911 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.611 -5.829 -9.052 1.00 0.00 H new ATOM 757 N VAL A 55 4.655 -6.018 -11.389 1.00 0.00 N ATOM 758 CA VAL A 55 5.480 -4.864 -11.720 1.00 0.00 C ATOM 759 C VAL A 55 5.042 -3.632 -10.934 1.00 0.00 C ATOM 760 O VAL A 55 3.847 -3.388 -10.758 1.00 0.00 O ATOM 761 CB VAL A 55 5.427 -4.550 -13.229 1.00 0.00 C ATOM 762 CG1 VAL A 55 4.006 -4.207 -13.659 1.00 0.00 C ATOM 763 CG2 VAL A 55 6.388 -3.422 -13.576 1.00 0.00 C ATOM 0 H VAL A 55 3.693 -5.957 -11.721 1.00 0.00 H new ATOM 0 HA VAL A 55 6.505 -5.117 -11.448 1.00 0.00 H new ATOM 0 HB VAL A 55 5.738 -5.440 -13.776 1.00 0.00 H new ATOM 0 HG11 VAL A 55 3.992 -3.989 -14.727 1.00 0.00 H new ATOM 0 HG12 VAL A 55 3.349 -5.052 -13.452 1.00 0.00 H new ATOM 0 HG13 VAL A 55 3.659 -3.334 -13.106 1.00 0.00 H new ATOM 0 HG21 VAL A 55 6.336 -3.215 -14.645 1.00 0.00 H new ATOM 0 HG22 VAL A 55 6.113 -2.526 -13.019 1.00 0.00 H new ATOM 0 HG23 VAL A 55 7.404 -3.716 -13.312 1.00 0.00 H new ATOM 773 N LEU A 56 6.015 -2.859 -10.464 1.00 0.00 N ATOM 774 CA LEU A 56 5.730 -1.652 -9.697 1.00 0.00 C ATOM 775 C LEU A 56 6.596 -0.489 -10.176 1.00 0.00 C ATOM 776 O LEU A 56 7.824 -0.575 -10.168 1.00 0.00 O ATOM 777 CB LEU A 56 5.967 -1.905 -8.205 1.00 0.00 C ATOM 778 CG LEU A 56 4.757 -1.652 -7.304 1.00 0.00 C ATOM 779 CD1 LEU A 56 4.241 -0.232 -7.488 1.00 0.00 C ATOM 780 CD2 LEU A 56 3.658 -2.663 -7.593 1.00 0.00 C ATOM 0 H LEU A 56 7.008 -3.047 -10.601 1.00 0.00 H new ATOM 0 HA LEU A 56 4.684 -1.388 -9.850 1.00 0.00 H new ATOM 0 HB2 LEU A 56 6.288 -2.938 -8.074 1.00 0.00 H new ATOM 0 HB3 LEU A 56 6.788 -1.271 -7.871 1.00 0.00 H new ATOM 0 HG LEU A 56 5.069 -1.771 -6.266 1.00 0.00 H new ATOM 0 HD11 LEU A 56 3.380 -0.071 -6.839 1.00 0.00 H new ATOM 0 HD12 LEU A 56 5.028 0.477 -7.230 1.00 0.00 H new ATOM 0 HD13 LEU A 56 3.945 -0.084 -8.527 1.00 0.00 H new ATOM 0 HD21 LEU A 56 2.805 -2.469 -6.943 1.00 0.00 H new ATOM 0 HD22 LEU A 56 3.348 -2.576 -8.634 1.00 0.00 H new ATOM 0 HD23 LEU A 56 4.032 -3.670 -7.409 1.00 0.00 H new ATOM 792 N TRP A 57 5.949 0.596 -10.590 1.00 0.00 N ATOM 793 CA TRP A 57 6.666 1.772 -11.069 1.00 0.00 C ATOM 794 C TRP A 57 5.794 3.021 -10.992 1.00 0.00 C ATOM 795 O TRP A 57 5.975 3.963 -11.765 1.00 0.00 O ATOM 796 CB TRP A 57 7.141 1.555 -12.508 1.00 0.00 C ATOM 797 CG TRP A 57 8.328 0.647 -12.611 1.00 0.00 C ATOM 798 CD1 TRP A 57 8.465 -0.433 -13.435 1.00 0.00 C ATOM 799 CD2 TRP A 57 9.546 0.739 -11.862 1.00 0.00 C ATOM 800 NE1 TRP A 57 9.693 -1.018 -13.246 1.00 0.00 N ATOM 801 CE2 TRP A 57 10.376 -0.318 -12.286 1.00 0.00 C ATOM 802 CE3 TRP A 57 10.018 1.611 -10.878 1.00 0.00 C ATOM 803 CZ2 TRP A 57 11.647 -0.524 -11.757 1.00 0.00 C ATOM 804 CZ3 TRP A 57 11.280 1.405 -10.353 1.00 0.00 C ATOM 805 CH2 TRP A 57 12.082 0.346 -10.794 1.00 0.00 C ATOM 0 H TRP A 57 4.933 0.685 -10.603 1.00 0.00 H new ATOM 0 HA TRP A 57 7.532 1.921 -10.424 1.00 0.00 H new ATOM 0 HB2 TRP A 57 6.322 1.138 -13.094 1.00 0.00 H new ATOM 0 HB3 TRP A 57 7.391 2.520 -12.950 1.00 0.00 H new ATOM 0 HD1 TRP A 57 7.717 -0.777 -14.134 1.00 0.00 H new ATOM 0 HE1 TRP A 57 10.040 -1.840 -13.740 1.00 0.00 H new ATOM 0 HE3 TRP A 57 9.407 2.432 -10.533 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 12.268 -1.341 -12.094 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 11.653 2.072 -9.590 1.00 0.00 H new ATOM 0 HH2 TRP A 57 13.064 0.213 -10.366 1.00 0.00 H new ATOM 816 N GLY A 58 4.853 3.028 -10.054 1.00 0.00 N ATOM 817 CA GLY A 58 3.975 4.174 -9.894 1.00 0.00 C ATOM 818 C GLY A 58 2.520 3.841 -10.166 1.00 0.00 C ATOM 819 O GLY A 58 2.117 3.680 -11.319 1.00 0.00 O ATOM 0 H GLY A 58 4.682 2.262 -9.402 1.00 0.00 H new ATOM 0 HA2 GLY A 58 4.071 4.561 -8.880 1.00 0.00 H new ATOM 0 HA3 GLY A 58 4.294 4.968 -10.570 1.00 0.00 H new ATOM 823 N ASP A 59 1.730 3.741 -9.102 1.00 0.00 N ATOM 824 CA ASP A 59 0.310 3.431 -9.223 1.00 0.00 C ATOM 825 C ASP A 59 -0.525 4.719 -9.250 1.00 0.00 C ATOM 826 O ASP A 59 -0.353 5.548 -10.144 1.00 0.00 O ATOM 827 CB ASP A 59 -0.120 2.502 -8.080 1.00 0.00 C ATOM 828 CG ASP A 59 -1.486 1.886 -8.317 1.00 0.00 C ATOM 829 OD1 ASP A 59 -1.655 1.192 -9.340 1.00 0.00 O ATOM 830 OD2 ASP A 59 -2.386 2.100 -7.477 1.00 0.00 O ATOM 0 H ASP A 59 2.051 3.871 -8.143 1.00 0.00 H new ATOM 0 HA ASP A 59 0.136 2.912 -10.166 1.00 0.00 H new ATOM 0 HB2 ASP A 59 0.618 1.708 -7.964 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -0.135 3.063 -7.146 1.00 0.00 H new ATOM 835 N SER A 60 -1.425 4.894 -8.280 1.00 0.00 N ATOM 836 CA SER A 60 -2.261 6.087 -8.226 1.00 0.00 C ATOM 837 C SER A 60 -1.734 7.078 -7.193 1.00 0.00 C ATOM 838 O SER A 60 -1.441 8.229 -7.517 1.00 0.00 O ATOM 839 CB SER A 60 -3.706 5.705 -7.894 1.00 0.00 C ATOM 840 OG SER A 60 -4.620 6.395 -8.728 1.00 0.00 O ATOM 0 H SER A 60 -1.590 4.227 -7.527 1.00 0.00 H new ATOM 0 HA SER A 60 -2.233 6.565 -9.205 1.00 0.00 H new ATOM 0 HB2 SER A 60 -3.838 4.630 -8.015 1.00 0.00 H new ATOM 0 HB3 SER A 60 -3.916 5.936 -6.850 1.00 0.00 H new ATOM 0 HG SER A 60 -5.536 6.133 -8.497 1.00 0.00 H new ATOM 846 N GLY A 61 -1.615 6.623 -5.950 1.00 0.00 N ATOM 847 CA GLY A 61 -1.123 7.483 -4.890 1.00 0.00 C ATOM 848 C GLY A 61 0.341 7.841 -5.058 1.00 0.00 C ATOM 849 O GLY A 61 0.806 8.844 -4.515 1.00 0.00 O ATOM 0 H GLY A 61 -1.850 5.674 -5.658 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -1.716 8.397 -4.865 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -1.263 6.986 -3.930 1.00 0.00 H new ATOM 853 N THR A 62 1.071 7.022 -5.809 1.00 0.00 N ATOM 854 CA THR A 62 2.490 7.264 -6.038 1.00 0.00 C ATOM 855 C THR A 62 2.707 8.578 -6.782 1.00 0.00 C ATOM 856 O THR A 62 1.763 9.332 -7.017 1.00 0.00 O ATOM 857 CB THR A 62 3.111 6.104 -6.814 1.00 0.00 C ATOM 858 OG1 THR A 62 2.518 5.978 -8.094 1.00 0.00 O ATOM 859 CG2 THR A 62 2.968 4.774 -6.108 1.00 0.00 C ATOM 0 H THR A 62 0.704 6.188 -6.268 1.00 0.00 H new ATOM 0 HA THR A 62 2.981 7.338 -5.068 1.00 0.00 H new ATOM 0 HB THR A 62 4.171 6.345 -6.896 1.00 0.00 H new ATOM 0 HG1 THR A 62 3.014 6.524 -8.739 1.00 0.00 H new ATOM 0 HG21 THR A 62 3.429 3.991 -6.710 1.00 0.00 H new ATOM 0 HG22 THR A 62 3.461 4.823 -5.137 1.00 0.00 H new ATOM 0 HG23 THR A 62 1.911 4.548 -5.967 1.00 0.00 H new ATOM 867 N GLY A 63 3.959 8.854 -7.131 1.00 0.00 N ATOM 868 CA GLY A 63 4.284 10.090 -7.822 1.00 0.00 C ATOM 869 C GLY A 63 4.857 11.116 -6.864 1.00 0.00 C ATOM 870 O GLY A 63 6.073 11.198 -6.696 1.00 0.00 O ATOM 0 H GLY A 63 4.756 8.244 -6.948 1.00 0.00 H new ATOM 0 HA2 GLY A 63 5.003 9.888 -8.616 1.00 0.00 H new ATOM 0 HA3 GLY A 63 3.389 10.491 -8.297 1.00 0.00 H new ATOM 874 N PRO A 64 3.996 11.898 -6.191 1.00 0.00 N ATOM 875 CA PRO A 64 4.418 12.893 -5.223 1.00 0.00 C ATOM 876 C PRO A 64 4.438 12.309 -3.813 1.00 0.00 C ATOM 877 O PRO A 64 4.208 13.011 -2.829 1.00 0.00 O ATOM 878 CB PRO A 64 3.329 13.952 -5.354 1.00 0.00 C ATOM 879 CG PRO A 64 2.090 13.189 -5.713 1.00 0.00 C ATOM 880 CD PRO A 64 2.529 11.862 -6.298 1.00 0.00 C ATOM 0 HA PRO A 64 5.425 13.272 -5.396 1.00 0.00 H new ATOM 0 HB2 PRO A 64 3.198 14.502 -4.422 1.00 0.00 H new ATOM 0 HB3 PRO A 64 3.579 14.683 -6.123 1.00 0.00 H new ATOM 0 HG2 PRO A 64 1.467 13.033 -4.833 1.00 0.00 H new ATOM 0 HG3 PRO A 64 1.491 13.747 -6.433 1.00 0.00 H new ATOM 0 HD2 PRO A 64 2.108 11.022 -5.745 1.00 0.00 H new ATOM 0 HD3 PRO A 64 2.206 11.755 -7.334 1.00 0.00 H new ATOM 888 N CYS A 65 4.697 11.005 -3.740 1.00 0.00 N ATOM 889 CA CYS A 65 4.737 10.280 -2.477 1.00 0.00 C ATOM 890 C CYS A 65 5.752 10.887 -1.507 1.00 0.00 C ATOM 891 O CYS A 65 6.084 12.069 -1.596 1.00 0.00 O ATOM 892 CB CYS A 65 5.067 8.806 -2.745 1.00 0.00 C ATOM 893 SG CYS A 65 6.840 8.474 -3.032 1.00 0.00 S ATOM 0 H CYS A 65 4.885 10.423 -4.557 1.00 0.00 H new ATOM 0 HA CYS A 65 3.756 10.356 -2.008 1.00 0.00 H new ATOM 0 HB2 CYS A 65 4.730 8.210 -1.897 1.00 0.00 H new ATOM 0 HB3 CYS A 65 4.501 8.471 -3.614 1.00 0.00 H new ATOM 898 N ARG A 66 6.242 10.064 -0.583 1.00 0.00 N ATOM 899 CA ARG A 66 7.218 10.511 0.401 1.00 0.00 C ATOM 900 C ARG A 66 8.509 10.958 -0.276 1.00 0.00 C ATOM 901 O ARG A 66 9.437 10.167 -0.450 1.00 0.00 O ATOM 902 CB ARG A 66 7.509 9.388 1.396 1.00 0.00 C ATOM 903 CG ARG A 66 6.493 9.297 2.522 1.00 0.00 C ATOM 904 CD ARG A 66 7.157 9.413 3.885 1.00 0.00 C ATOM 905 NE ARG A 66 7.961 8.232 4.205 1.00 0.00 N ATOM 906 CZ ARG A 66 9.286 8.171 4.079 1.00 0.00 C ATOM 907 NH1 ARG A 66 9.974 9.220 3.642 1.00 0.00 N ATOM 908 NH2 ARG A 66 9.927 7.054 4.392 1.00 0.00 N ATOM 0 H ARG A 66 5.977 9.083 -0.497 1.00 0.00 H new ATOM 0 HA ARG A 66 6.800 11.364 0.935 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.534 8.438 0.862 1.00 0.00 H new ATOM 0 HB3 ARG A 66 8.500 9.540 1.823 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.752 10.088 2.409 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.960 8.349 2.456 1.00 0.00 H new ATOM 0 HD2 ARG A 66 7.791 10.300 3.905 1.00 0.00 H new ATOM 0 HD3 ARG A 66 6.393 9.550 4.650 1.00 0.00 H new ATOM 0 HE ARG A 66 7.475 7.402 4.546 1.00 0.00 H new ATOM 0 HH11 ARG A 66 9.488 10.083 3.399 1.00 0.00 H new ATOM 0 HH12 ARG A 66 10.988 9.162 3.549 1.00 0.00 H new ATOM 0 HH21 ARG A 66 9.406 6.244 4.728 1.00 0.00 H new ATOM 0 HH22 ARG A 66 10.941 7.004 4.297 1.00 0.00 H new ATOM 922 N SER A 67 8.561 12.230 -0.657 1.00 0.00 N ATOM 923 CA SER A 67 9.738 12.784 -1.316 1.00 0.00 C ATOM 924 C SER A 67 10.339 13.918 -0.491 1.00 0.00 C ATOM 925 O SER A 67 11.535 13.826 -0.144 1.00 0.00 O ATOM 926 CB SER A 67 9.376 13.291 -2.712 1.00 0.00 C ATOM 927 OG SER A 67 8.701 12.291 -3.458 1.00 0.00 O ATOM 928 OXT SER A 67 9.610 14.888 -0.201 1.00 0.00 O ATOM 0 H SER A 67 7.801 12.897 -0.521 1.00 0.00 H new ATOM 0 HA SER A 67 10.480 11.991 -1.407 1.00 0.00 H new ATOM 0 HB2 SER A 67 8.745 14.176 -2.629 1.00 0.00 H new ATOM 0 HB3 SER A 67 10.281 13.594 -3.239 1.00 0.00 H new ATOM 0 HG SER A 67 7.807 12.149 -3.082 1.00 0.00 H new TER 934 SER A 67