USER MOD reduce.3.24.130724 H: found=0, std=0, add=436, rem=0, adj=17 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 9 ASN : amide:sc= -0.359 K(o=0.62,f=1.2) USER MOD Set 1.2: A 67 SER OG : rot -37:sc= 0.983 USER MOD Single : A 1 ARG N :NH3+ 156:sc= -0.695 (180deg=-2!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 137:sc= -1.65 (180deg=-3.97!) USER MOD Single : A 16 SER OG : rot 106:sc= 1.5 USER MOD Single : A 21 ASN : amide:sc= -1.54 X(o=-1.5,f=-1.3!) USER MOD Single : A 22 ASN : amide:sc= -4.4! C(o=-4.4!,f=-6.2!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.124 USER MOD Single : A 26 ASN : amide:sc= -0.185 X(o=-0.19,f=-0.0014) USER MOD Single : A 27 HIS : no HD1:sc= -0.171 X(o=-0.17,f=-0.032) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -168:sc= -0.846 (180deg=-1.28) USER MOD Single : A 35 SER OG : rot -79:sc= 1.28 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 -124:sc= 1.07 USER MOD Single : A 46 TYR OH : rot -45:sc= 1.1 USER MOD Single : A 49 HIS : no HD1:sc= -0.217 X(o=-0.22,f=-0.044) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.00178 USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot -40:sc= -2.34 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 8.501 -13.170 -2.912 1.00 0.00 N ATOM 2 CA ARG A 1 8.094 -11.768 -3.205 1.00 0.00 C ATOM 3 C ARG A 1 7.078 -11.264 -2.183 1.00 0.00 C ATOM 4 O ARG A 1 6.045 -11.893 -1.953 1.00 0.00 O ATOM 5 CB ARG A 1 7.504 -11.690 -4.621 1.00 0.00 C ATOM 6 CG ARG A 1 6.748 -12.938 -5.060 1.00 0.00 C ATOM 7 CD ARG A 1 7.317 -13.517 -6.348 1.00 0.00 C ATOM 8 NE ARG A 1 8.766 -13.693 -6.282 1.00 0.00 N ATOM 9 CZ ARG A 1 9.452 -14.503 -7.086 1.00 0.00 C ATOM 10 NH1 ARG A 1 8.827 -15.197 -8.030 1.00 0.00 N ATOM 11 NH2 ARG A 1 10.765 -14.615 -6.949 1.00 0.00 N ATOM 0 H1 ARG A 1 8.843 -13.622 -3.784 1.00 0.00 H new ATOM 0 H2 ARG A 1 9.260 -13.170 -2.201 1.00 0.00 H new ATOM 0 H3 ARG A 1 7.684 -13.699 -2.545 1.00 0.00 H new ATOM 0 HA ARG A 1 8.976 -11.131 -3.142 1.00 0.00 H new ATOM 0 HB2 ARG A 1 6.830 -10.835 -4.674 1.00 0.00 H new ATOM 0 HB3 ARG A 1 8.312 -11.503 -5.328 1.00 0.00 H new ATOM 0 HG2 ARG A 1 6.796 -13.689 -4.271 1.00 0.00 H new ATOM 0 HG3 ARG A 1 5.696 -12.694 -5.204 1.00 0.00 H new ATOM 0 HD2 ARG A 1 6.845 -14.478 -6.552 1.00 0.00 H new ATOM 0 HD3 ARG A 1 7.070 -12.858 -7.180 1.00 0.00 H new ATOM 0 HE ARG A 1 9.282 -13.164 -5.579 1.00 0.00 H new ATOM 0 HH11 ARG A 1 7.817 -15.111 -8.142 1.00 0.00 H new ATOM 0 HH12 ARG A 1 9.357 -15.816 -8.643 1.00 0.00 H new ATOM 0 HH21 ARG A 1 11.250 -14.081 -6.228 1.00 0.00 H new ATOM 0 HH22 ARG A 1 11.291 -15.235 -7.565 1.00 0.00 H new ATOM 27 N ASP A 2 7.385 -10.124 -1.571 1.00 0.00 N ATOM 28 CA ASP A 2 6.512 -9.518 -0.568 1.00 0.00 C ATOM 29 C ASP A 2 7.231 -8.373 0.134 1.00 0.00 C ATOM 30 O ASP A 2 7.827 -8.559 1.195 1.00 0.00 O ATOM 31 CB ASP A 2 6.063 -10.559 0.462 1.00 0.00 C ATOM 32 CG ASP A 2 7.195 -11.468 0.901 1.00 0.00 C ATOM 33 OD1 ASP A 2 8.344 -10.986 0.987 1.00 0.00 O ATOM 34 OD2 ASP A 2 6.932 -12.661 1.157 1.00 0.00 O ATOM 0 H ASP A 2 8.239 -9.597 -1.754 1.00 0.00 H new ATOM 0 HA ASP A 2 5.630 -9.128 -1.076 1.00 0.00 H new ATOM 0 HB2 ASP A 2 5.652 -10.049 1.333 1.00 0.00 H new ATOM 0 HB3 ASP A 2 5.261 -11.162 0.038 1.00 0.00 H new ATOM 39 N GLY A 3 7.184 -7.193 -0.472 1.00 0.00 N ATOM 40 CA GLY A 3 7.851 -6.043 0.108 1.00 0.00 C ATOM 41 C GLY A 3 7.255 -4.728 -0.334 1.00 0.00 C ATOM 42 O GLY A 3 6.049 -4.616 -0.551 1.00 0.00 O ATOM 0 H GLY A 3 6.698 -7.012 -1.351 1.00 0.00 H new ATOM 0 HA2 GLY A 3 7.801 -6.111 1.195 1.00 0.00 H new ATOM 0 HA3 GLY A 3 8.906 -6.067 -0.164 1.00 0.00 H new ATOM 46 N TYR A 4 8.122 -3.734 -0.484 1.00 0.00 N ATOM 47 CA TYR A 4 7.706 -2.415 -0.924 1.00 0.00 C ATOM 48 C TYR A 4 8.861 -1.685 -1.609 1.00 0.00 C ATOM 49 O TYR A 4 9.365 -0.683 -1.104 1.00 0.00 O ATOM 50 CB TYR A 4 7.145 -1.593 0.247 1.00 0.00 C ATOM 51 CG TYR A 4 8.186 -0.988 1.169 1.00 0.00 C ATOM 52 CD1 TYR A 4 9.409 -1.610 1.390 1.00 0.00 C ATOM 53 CD2 TYR A 4 7.931 0.210 1.827 1.00 0.00 C ATOM 54 CE1 TYR A 4 10.349 -1.054 2.238 1.00 0.00 C ATOM 55 CE2 TYR A 4 8.864 0.771 2.676 1.00 0.00 C ATOM 56 CZ TYR A 4 10.071 0.136 2.878 1.00 0.00 C ATOM 57 OH TYR A 4 11.003 0.692 3.724 1.00 0.00 O ATOM 0 H TYR A 4 9.122 -3.821 -0.305 1.00 0.00 H new ATOM 0 HA TYR A 4 6.905 -2.538 -1.653 1.00 0.00 H new ATOM 0 HB2 TYR A 4 6.529 -0.789 -0.156 1.00 0.00 H new ATOM 0 HB3 TYR A 4 6.488 -2.232 0.837 1.00 0.00 H new ATOM 0 HD1 TYR A 4 9.629 -2.543 0.891 1.00 0.00 H new ATOM 0 HD2 TYR A 4 6.987 0.710 1.671 1.00 0.00 H new ATOM 0 HE1 TYR A 4 11.296 -1.549 2.398 1.00 0.00 H new ATOM 0 HE2 TYR A 4 8.650 1.702 3.179 1.00 0.00 H new ATOM 0 HH TYR A 4 10.652 1.529 4.093 1.00 0.00 H new ATOM 67 N PRO A 5 9.295 -2.180 -2.785 1.00 0.00 N ATOM 68 CA PRO A 5 10.390 -1.573 -3.549 1.00 0.00 C ATOM 69 C PRO A 5 10.331 -0.046 -3.560 1.00 0.00 C ATOM 70 O PRO A 5 11.338 0.620 -3.794 1.00 0.00 O ATOM 71 CB PRO A 5 10.172 -2.129 -4.951 1.00 0.00 C ATOM 72 CG PRO A 5 9.572 -3.476 -4.727 1.00 0.00 C ATOM 73 CD PRO A 5 8.749 -3.373 -3.467 1.00 0.00 C ATOM 0 HA PRO A 5 11.366 -1.805 -3.122 1.00 0.00 H new ATOM 0 HB2 PRO A 5 9.508 -1.490 -5.533 1.00 0.00 H new ATOM 0 HB3 PRO A 5 11.110 -2.199 -5.501 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.951 -3.770 -5.573 1.00 0.00 H new ATOM 0 HG3 PRO A 5 10.348 -4.234 -4.623 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.689 -3.256 -3.690 1.00 0.00 H new ATOM 0 HD3 PRO A 5 8.848 -4.266 -2.851 1.00 0.00 H new ATOM 81 N LEU A 6 9.143 0.500 -3.305 1.00 0.00 N ATOM 82 CA LEU A 6 8.941 1.943 -3.278 1.00 0.00 C ATOM 83 C LEU A 6 9.541 2.605 -4.516 1.00 0.00 C ATOM 84 O LEU A 6 10.472 3.402 -4.422 1.00 0.00 O ATOM 85 CB LEU A 6 9.518 2.544 -1.982 1.00 0.00 C ATOM 86 CG LEU A 6 11.050 2.601 -1.881 1.00 0.00 C ATOM 87 CD1 LEU A 6 11.495 3.902 -1.229 1.00 0.00 C ATOM 88 CD2 LEU A 6 11.578 1.408 -1.095 1.00 0.00 C ATOM 0 H LEU A 6 8.301 -0.043 -3.113 1.00 0.00 H new ATOM 0 HA LEU A 6 7.869 2.140 -3.292 1.00 0.00 H new ATOM 0 HB2 LEU A 6 9.130 3.557 -1.872 1.00 0.00 H new ATOM 0 HB3 LEU A 6 9.141 1.965 -1.139 1.00 0.00 H new ATOM 0 HG LEU A 6 11.461 2.561 -2.890 1.00 0.00 H new ATOM 0 HD11 LEU A 6 12.583 3.924 -1.166 1.00 0.00 H new ATOM 0 HD12 LEU A 6 11.149 4.745 -1.826 1.00 0.00 H new ATOM 0 HD13 LEU A 6 11.072 3.970 -0.227 1.00 0.00 H new ATOM 0 HD21 LEU A 6 12.665 1.465 -1.034 1.00 0.00 H new ATOM 0 HD22 LEU A 6 11.157 1.419 -0.090 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.291 0.485 -1.598 1.00 0.00 H new ATOM 100 N ALA A 7 8.979 2.259 -5.680 1.00 0.00 N ATOM 101 CA ALA A 7 9.415 2.799 -6.973 1.00 0.00 C ATOM 102 C ALA A 7 10.123 4.142 -6.828 1.00 0.00 C ATOM 103 O ALA A 7 11.351 4.213 -6.809 1.00 0.00 O ATOM 104 CB ALA A 7 8.210 2.929 -7.892 1.00 0.00 C ATOM 0 H ALA A 7 8.208 1.595 -5.752 1.00 0.00 H new ATOM 0 HA ALA A 7 10.139 2.107 -7.404 1.00 0.00 H new ATOM 0 HB1 ALA A 7 8.528 3.330 -8.854 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.757 1.949 -8.039 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.480 3.602 -7.442 1.00 0.00 H new ATOM 110 N SER A 8 9.336 5.198 -6.717 1.00 0.00 N ATOM 111 CA SER A 8 9.876 6.541 -6.560 1.00 0.00 C ATOM 112 C SER A 8 10.413 6.730 -5.137 1.00 0.00 C ATOM 113 O SER A 8 10.875 5.773 -4.518 1.00 0.00 O ATOM 114 CB SER A 8 8.799 7.581 -6.889 1.00 0.00 C ATOM 115 OG SER A 8 9.305 8.583 -7.752 1.00 0.00 O ATOM 0 H SER A 8 8.317 5.153 -6.733 1.00 0.00 H new ATOM 0 HA SER A 8 10.705 6.679 -7.254 1.00 0.00 H new ATOM 0 HB2 SER A 8 7.946 7.090 -7.357 1.00 0.00 H new ATOM 0 HB3 SER A 8 8.437 8.038 -5.968 1.00 0.00 H new ATOM 0 HG SER A 8 8.598 9.233 -7.948 1.00 0.00 H new ATOM 121 N ASN A 9 10.366 7.956 -4.619 1.00 0.00 N ATOM 122 CA ASN A 9 10.866 8.224 -3.273 1.00 0.00 C ATOM 123 C ASN A 9 9.834 7.866 -2.206 1.00 0.00 C ATOM 124 O ASN A 9 9.170 8.742 -1.651 1.00 0.00 O ATOM 125 CB ASN A 9 11.261 9.695 -3.132 1.00 0.00 C ATOM 126 CG ASN A 9 12.755 9.911 -3.278 1.00 0.00 C ATOM 127 OD1 ASN A 9 13.201 10.694 -4.118 1.00 0.00 O ATOM 128 ND2 ASN A 9 13.536 9.217 -2.459 1.00 0.00 N ATOM 0 H ASN A 9 9.991 8.771 -5.105 1.00 0.00 H new ATOM 0 HA ASN A 9 11.744 7.596 -3.122 1.00 0.00 H new ATOM 0 HB2 ASN A 9 10.737 10.283 -3.886 1.00 0.00 H new ATOM 0 HB3 ASN A 9 10.937 10.063 -2.159 1.00 0.00 H new ATOM 0 HD21 ASN A 9 14.549 9.321 -2.510 1.00 0.00 H new ATOM 0 HD22 ASN A 9 13.123 8.580 -1.778 1.00 0.00 H new ATOM 135 N GLY A 10 9.718 6.578 -1.909 1.00 0.00 N ATOM 136 CA GLY A 10 8.782 6.131 -0.895 1.00 0.00 C ATOM 137 C GLY A 10 7.332 6.272 -1.312 1.00 0.00 C ATOM 138 O GLY A 10 6.610 7.120 -0.790 1.00 0.00 O ATOM 0 H GLY A 10 10.256 5.834 -2.353 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.985 5.086 -0.659 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.947 6.702 0.019 1.00 0.00 H new ATOM 142 N CYS A 11 6.899 5.427 -2.242 1.00 0.00 N ATOM 143 CA CYS A 11 5.519 5.455 -2.706 1.00 0.00 C ATOM 144 C CYS A 11 5.227 4.283 -3.638 1.00 0.00 C ATOM 145 O CYS A 11 5.524 4.334 -4.831 1.00 0.00 O ATOM 146 CB CYS A 11 5.206 6.770 -3.414 1.00 0.00 C ATOM 147 SG CYS A 11 6.253 7.114 -4.863 1.00 0.00 S ATOM 0 H CYS A 11 7.482 4.718 -2.687 1.00 0.00 H new ATOM 0 HA CYS A 11 4.879 5.369 -1.828 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.163 6.759 -3.730 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.315 7.587 -2.701 1.00 0.00 H new ATOM 152 N LYS A 12 4.633 3.231 -3.088 1.00 0.00 N ATOM 153 CA LYS A 12 4.292 2.052 -3.875 1.00 0.00 C ATOM 154 C LYS A 12 2.894 2.203 -4.463 1.00 0.00 C ATOM 155 O LYS A 12 2.729 2.651 -5.597 1.00 0.00 O ATOM 156 CB LYS A 12 4.361 0.796 -3.006 1.00 0.00 C ATOM 157 CG LYS A 12 5.711 0.097 -3.042 1.00 0.00 C ATOM 158 CD LYS A 12 5.572 -1.384 -3.362 1.00 0.00 C ATOM 159 CE LYS A 12 4.632 -2.089 -2.397 1.00 0.00 C ATOM 160 NZ LYS A 12 4.459 -3.526 -2.746 1.00 0.00 N ATOM 0 H LYS A 12 4.378 3.170 -2.102 1.00 0.00 H new ATOM 0 HA LYS A 12 5.011 1.955 -4.689 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.129 1.066 -1.976 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.592 0.097 -3.333 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.347 0.572 -3.789 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.208 0.216 -2.079 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.201 -1.502 -4.380 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.553 -1.857 -3.323 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.022 -2.006 -1.383 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.661 -1.593 -2.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.494 -4.100 -1.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.540 -3.661 -3.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.222 -3.822 -3.388 1.00 0.00 H new ATOM 174 N PHE A 13 1.888 1.845 -3.674 1.00 0.00 N ATOM 175 CA PHE A 13 0.503 1.957 -4.100 1.00 0.00 C ATOM 176 C PHE A 13 -0.154 3.134 -3.390 1.00 0.00 C ATOM 177 O PHE A 13 0.536 3.986 -2.830 1.00 0.00 O ATOM 178 CB PHE A 13 -0.247 0.655 -3.807 1.00 0.00 C ATOM 179 CG PHE A 13 0.217 -0.504 -4.646 1.00 0.00 C ATOM 180 CD1 PHE A 13 0.310 -0.383 -6.023 1.00 0.00 C ATOM 181 CD2 PHE A 13 0.562 -1.711 -4.058 1.00 0.00 C ATOM 182 CE1 PHE A 13 0.737 -1.445 -6.798 1.00 0.00 C ATOM 183 CE2 PHE A 13 0.990 -2.776 -4.828 1.00 0.00 C ATOM 184 CZ PHE A 13 1.078 -2.642 -6.200 1.00 0.00 C ATOM 0 H PHE A 13 2.009 1.473 -2.732 1.00 0.00 H new ATOM 0 HA PHE A 13 0.467 2.132 -5.175 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -0.125 0.403 -2.754 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -1.312 0.812 -3.976 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.046 0.551 -6.496 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.496 -1.820 -2.986 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.804 -1.339 -7.871 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.255 -3.711 -4.358 1.00 0.00 H new ATOM 0 HZ PHE A 13 1.413 -3.472 -6.804 1.00 0.00 H new ATOM 194 N GLY A 14 -1.479 3.190 -3.412 1.00 0.00 N ATOM 195 CA GLY A 14 -2.169 4.285 -2.760 1.00 0.00 C ATOM 196 C GLY A 14 -1.935 4.314 -1.263 1.00 0.00 C ATOM 197 O GLY A 14 -0.879 3.897 -0.786 1.00 0.00 O ATOM 0 H GLY A 14 -2.083 2.504 -3.865 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.837 5.228 -3.194 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.238 4.203 -2.955 1.00 0.00 H new ATOM 201 N CYS A 15 -2.926 4.805 -0.521 1.00 0.00 N ATOM 202 CA CYS A 15 -2.843 4.889 0.938 1.00 0.00 C ATOM 203 C CYS A 15 -2.023 6.097 1.392 1.00 0.00 C ATOM 204 O CYS A 15 -1.502 6.118 2.507 1.00 0.00 O ATOM 205 CB CYS A 15 -2.243 3.605 1.514 1.00 0.00 C ATOM 206 SG CYS A 15 -3.224 2.867 2.861 1.00 0.00 S ATOM 0 H CYS A 15 -3.803 5.153 -0.909 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.858 5.013 1.315 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.138 2.874 0.712 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.240 3.819 1.884 1.00 0.00 H new ATOM 211 N SER A 16 -1.924 7.105 0.532 1.00 0.00 N ATOM 212 CA SER A 16 -1.179 8.318 0.860 1.00 0.00 C ATOM 213 C SER A 16 -1.785 9.004 2.080 1.00 0.00 C ATOM 214 O SER A 16 -2.962 9.367 2.078 1.00 0.00 O ATOM 215 CB SER A 16 -1.187 9.279 -0.331 1.00 0.00 C ATOM 216 OG SER A 16 -0.888 10.602 0.076 1.00 0.00 O ATOM 0 H SER A 16 -2.349 7.108 -0.395 1.00 0.00 H new ATOM 0 HA SER A 16 -0.150 8.039 1.089 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.458 8.950 -1.072 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.164 9.256 -0.813 1.00 0.00 H new ATOM 0 HG SER A 16 0.024 10.831 -0.200 1.00 0.00 H new ATOM 222 N GLY A 17 -0.978 9.181 3.120 1.00 0.00 N ATOM 223 CA GLY A 17 -1.457 9.823 4.331 1.00 0.00 C ATOM 224 C GLY A 17 -2.113 11.163 4.054 1.00 0.00 C ATOM 225 O GLY A 17 -3.164 11.476 4.612 1.00 0.00 O ATOM 0 H GLY A 17 -0.000 8.891 3.147 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.172 9.167 4.828 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.623 9.965 5.018 1.00 0.00 H new ATOM 229 N LEU A 18 -1.489 11.954 3.187 1.00 0.00 N ATOM 230 CA LEU A 18 -2.014 13.267 2.831 1.00 0.00 C ATOM 231 C LEU A 18 -3.158 13.147 1.826 1.00 0.00 C ATOM 232 O LEU A 18 -3.034 13.569 0.676 1.00 0.00 O ATOM 233 CB LEU A 18 -0.900 14.144 2.254 1.00 0.00 C ATOM 234 CG LEU A 18 0.248 14.462 3.217 1.00 0.00 C ATOM 235 CD1 LEU A 18 -0.290 15.015 4.528 1.00 0.00 C ATOM 236 CD2 LEU A 18 1.096 13.223 3.466 1.00 0.00 C ATOM 0 H LEU A 18 -0.618 11.708 2.717 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.402 13.732 3.737 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.488 13.648 1.375 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.338 15.083 1.914 1.00 0.00 H new ATOM 0 HG LEU A 18 0.879 15.223 2.758 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.541 15.235 5.199 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.851 15.929 4.334 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.946 14.278 4.992 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.906 13.469 4.152 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.476 12.439 3.902 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.514 12.872 2.522 1.00 0.00 H new ATOM 248 N GLY A 19 -4.273 12.570 2.266 1.00 0.00 N ATOM 249 CA GLY A 19 -5.420 12.411 1.389 1.00 0.00 C ATOM 250 C GLY A 19 -5.634 10.971 0.963 1.00 0.00 C ATOM 251 O GLY A 19 -4.730 10.338 0.417 1.00 0.00 O ATOM 0 H GLY A 19 -4.403 12.211 3.212 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.314 12.772 1.897 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.284 13.032 0.503 1.00 0.00 H new ATOM 255 N GLU A 20 -6.833 10.453 1.212 1.00 0.00 N ATOM 256 CA GLU A 20 -7.166 9.078 0.852 1.00 0.00 C ATOM 257 C GLU A 20 -7.602 8.963 -0.612 1.00 0.00 C ATOM 258 O GLU A 20 -8.052 7.903 -1.046 1.00 0.00 O ATOM 259 CB GLU A 20 -8.273 8.546 1.763 1.00 0.00 C ATOM 260 CG GLU A 20 -8.369 7.029 1.780 1.00 0.00 C ATOM 261 CD GLU A 20 -9.002 6.500 3.053 1.00 0.00 C ATOM 262 OE1 GLU A 20 -9.728 7.267 3.718 1.00 0.00 O ATOM 263 OE2 GLU A 20 -8.770 5.318 3.384 1.00 0.00 O ATOM 0 H GLU A 20 -7.591 10.965 1.662 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.265 8.479 0.983 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.099 8.902 2.778 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.228 8.959 1.439 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -8.953 6.696 0.922 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.371 6.604 1.671 1.00 0.00 H new ATOM 270 N ASN A 21 -7.471 10.051 -1.368 1.00 0.00 N ATOM 271 CA ASN A 21 -7.858 10.053 -2.776 1.00 0.00 C ATOM 272 C ASN A 21 -6.916 9.178 -3.600 1.00 0.00 C ATOM 273 O ASN A 21 -6.134 9.680 -4.408 1.00 0.00 O ATOM 274 CB ASN A 21 -7.860 11.481 -3.325 1.00 0.00 C ATOM 275 CG ASN A 21 -6.513 12.160 -3.176 1.00 0.00 C ATOM 276 OD1 ASN A 21 -5.669 12.096 -4.069 1.00 0.00 O ATOM 277 ND2 ASN A 21 -6.306 12.819 -2.041 1.00 0.00 N ATOM 0 H ASN A 21 -7.101 10.939 -1.030 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.865 9.642 -2.851 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -8.139 11.462 -4.378 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -8.618 12.066 -2.805 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.419 13.298 -1.884 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -7.034 12.846 -1.327 1.00 0.00 H new ATOM 284 N ASN A 22 -6.993 7.867 -3.384 1.00 0.00 N ATOM 285 CA ASN A 22 -6.145 6.915 -4.100 1.00 0.00 C ATOM 286 C ASN A 22 -6.301 5.510 -3.520 1.00 0.00 C ATOM 287 O ASN A 22 -5.358 4.951 -2.961 1.00 0.00 O ATOM 288 CB ASN A 22 -4.674 7.344 -4.031 1.00 0.00 C ATOM 289 CG ASN A 22 -4.326 8.038 -2.725 1.00 0.00 C ATOM 290 OD1 ASN A 22 -3.851 9.173 -2.720 1.00 0.00 O ATOM 291 ND2 ASN A 22 -4.565 7.358 -1.610 1.00 0.00 N ATOM 0 H ASN A 22 -7.635 7.438 -2.718 1.00 0.00 H new ATOM 0 HA ASN A 22 -6.461 6.902 -5.143 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -4.038 6.467 -4.152 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -4.456 8.014 -4.863 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.354 7.775 -0.703 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.960 6.419 -1.660 1.00 0.00 H new ATOM 298 N PRO A 23 -7.502 4.918 -3.645 1.00 0.00 N ATOM 299 CA PRO A 23 -7.782 3.574 -3.129 1.00 0.00 C ATOM 300 C PRO A 23 -7.264 2.470 -4.048 1.00 0.00 C ATOM 301 O PRO A 23 -7.986 1.521 -4.358 1.00 0.00 O ATOM 302 CB PRO A 23 -9.307 3.548 -3.076 1.00 0.00 C ATOM 303 CG PRO A 23 -9.729 4.431 -4.199 1.00 0.00 C ATOM 304 CD PRO A 23 -8.687 5.515 -4.294 1.00 0.00 C ATOM 0 HA PRO A 23 -7.293 3.390 -2.172 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.692 2.536 -3.199 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -9.678 3.916 -2.119 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.794 3.871 -5.132 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -10.716 4.855 -4.012 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -8.483 5.785 -5.330 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -9.007 6.424 -3.785 1.00 0.00 H new ATOM 312 N THR A 24 -6.014 2.598 -4.479 1.00 0.00 N ATOM 313 CA THR A 24 -5.406 1.610 -5.362 1.00 0.00 C ATOM 314 C THR A 24 -4.900 0.405 -4.575 1.00 0.00 C ATOM 315 O THR A 24 -5.313 -0.728 -4.823 1.00 0.00 O ATOM 316 CB THR A 24 -4.257 2.242 -6.152 1.00 0.00 C ATOM 317 OG1 THR A 24 -3.798 3.421 -5.516 1.00 0.00 O ATOM 318 CG2 THR A 24 -4.635 2.603 -7.572 1.00 0.00 C ATOM 0 H THR A 24 -5.402 3.376 -4.231 1.00 0.00 H new ATOM 0 HA THR A 24 -6.170 1.264 -6.058 1.00 0.00 H new ATOM 0 HB THR A 24 -3.476 1.482 -6.183 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.063 3.808 -6.036 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.776 3.046 -8.076 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.945 1.705 -8.106 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.457 3.319 -7.559 1.00 0.00 H new ATOM 326 N CYS A 25 -3.998 0.653 -3.627 1.00 0.00 N ATOM 327 CA CYS A 25 -3.428 -0.417 -2.809 1.00 0.00 C ATOM 328 C CYS A 25 -4.512 -1.351 -2.280 1.00 0.00 C ATOM 329 O CYS A 25 -4.268 -2.538 -2.066 1.00 0.00 O ATOM 330 CB CYS A 25 -2.630 0.167 -1.641 1.00 0.00 C ATOM 331 SG CYS A 25 -1.629 -1.064 -0.744 1.00 0.00 S ATOM 0 H CYS A 25 -3.646 1.585 -3.406 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.759 -0.996 -3.445 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.973 0.950 -2.018 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.320 0.639 -0.942 1.00 0.00 H new ATOM 336 N ASN A 26 -5.710 -0.812 -2.078 1.00 0.00 N ATOM 337 CA ASN A 26 -6.825 -1.609 -1.582 1.00 0.00 C ATOM 338 C ASN A 26 -7.050 -2.822 -2.477 1.00 0.00 C ATOM 339 O ASN A 26 -6.720 -3.950 -2.109 1.00 0.00 O ATOM 340 CB ASN A 26 -8.098 -0.763 -1.517 1.00 0.00 C ATOM 341 CG ASN A 26 -8.222 -0.006 -0.210 1.00 0.00 C ATOM 342 OD1 ASN A 26 -8.402 -0.602 0.852 1.00 0.00 O ATOM 343 ND2 ASN A 26 -8.128 1.317 -0.280 1.00 0.00 N ATOM 0 H ASN A 26 -5.933 0.169 -2.249 1.00 0.00 H new ATOM 0 HA ASN A 26 -6.581 -1.954 -0.577 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.103 -0.055 -2.346 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -8.967 -1.409 -1.644 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.205 1.879 0.567 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.979 1.771 -1.181 1.00 0.00 H new ATOM 350 N HIS A 27 -7.606 -2.580 -3.659 1.00 0.00 N ATOM 351 CA HIS A 27 -7.865 -3.648 -4.615 1.00 0.00 C ATOM 352 C HIS A 27 -6.563 -4.149 -5.235 1.00 0.00 C ATOM 353 O HIS A 27 -6.365 -5.351 -5.400 1.00 0.00 O ATOM 354 CB HIS A 27 -8.812 -3.161 -5.712 1.00 0.00 C ATOM 355 CG HIS A 27 -10.253 -3.172 -5.306 1.00 0.00 C ATOM 356 ND1 HIS A 27 -11.227 -2.457 -5.972 1.00 0.00 N ATOM 357 CD2 HIS A 27 -10.885 -3.816 -4.297 1.00 0.00 C ATOM 358 CE1 HIS A 27 -12.395 -2.660 -5.388 1.00 0.00 C ATOM 359 NE2 HIS A 27 -12.214 -3.482 -4.371 1.00 0.00 N ATOM 0 H HIS A 27 -7.886 -1.652 -3.977 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.335 -4.474 -4.081 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.532 -2.148 -5.999 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.687 -3.789 -6.594 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.428 -4.471 -3.569 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -13.337 -2.227 -5.691 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.944 -3.815 -3.742 1.00 0.00 H new ATOM 368 N VAL A 28 -5.679 -3.215 -5.580 1.00 0.00 N ATOM 369 CA VAL A 28 -4.397 -3.555 -6.189 1.00 0.00 C ATOM 370 C VAL A 28 -3.698 -4.683 -5.430 1.00 0.00 C ATOM 371 O VAL A 28 -3.452 -5.756 -5.981 1.00 0.00 O ATOM 372 CB VAL A 28 -3.465 -2.323 -6.250 1.00 0.00 C ATOM 373 CG1 VAL A 28 -2.065 -2.714 -6.707 1.00 0.00 C ATOM 374 CG2 VAL A 28 -4.052 -1.260 -7.169 1.00 0.00 C ATOM 0 H VAL A 28 -5.829 -2.215 -5.447 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.608 -3.894 -7.203 1.00 0.00 H new ATOM 0 HB VAL A 28 -3.384 -1.909 -5.245 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.432 -1.827 -6.740 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -1.642 -3.435 -6.008 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.118 -3.160 -7.700 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.385 -0.399 -7.202 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.166 -1.669 -8.173 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -5.026 -0.950 -6.791 1.00 0.00 H new ATOM 384 N CYS A 29 -3.375 -4.430 -4.169 1.00 0.00 N ATOM 385 CA CYS A 29 -2.698 -5.419 -3.338 1.00 0.00 C ATOM 386 C CYS A 29 -3.583 -6.637 -3.082 1.00 0.00 C ATOM 387 O CYS A 29 -3.121 -7.777 -3.146 1.00 0.00 O ATOM 388 CB CYS A 29 -2.286 -4.787 -2.005 1.00 0.00 C ATOM 389 SG CYS A 29 -0.949 -5.669 -1.136 1.00 0.00 S ATOM 0 H CYS A 29 -3.571 -3.547 -3.697 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.810 -5.755 -3.874 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.969 -3.760 -2.186 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.158 -4.741 -1.353 1.00 0.00 H new ATOM 394 N GLU A 30 -4.851 -6.389 -2.774 1.00 0.00 N ATOM 395 CA GLU A 30 -5.798 -7.463 -2.486 1.00 0.00 C ATOM 396 C GLU A 30 -6.327 -8.147 -3.751 1.00 0.00 C ATOM 397 O GLU A 30 -7.252 -8.955 -3.672 1.00 0.00 O ATOM 398 CB GLU A 30 -6.972 -6.917 -1.670 1.00 0.00 C ATOM 399 CG GLU A 30 -7.636 -7.961 -0.787 1.00 0.00 C ATOM 400 CD GLU A 30 -9.044 -7.570 -0.380 1.00 0.00 C ATOM 401 OE1 GLU A 30 -9.193 -6.862 0.638 1.00 0.00 O ATOM 402 OE2 GLU A 30 -9.997 -7.975 -1.078 1.00 0.00 O ATOM 0 H GLU A 30 -5.249 -5.452 -2.717 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.256 -8.217 -1.915 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.619 -6.096 -1.046 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.716 -6.503 -2.351 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -7.666 -8.913 -1.316 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -7.032 -8.112 0.108 1.00 0.00 H new ATOM 409 N LYS A 31 -5.759 -7.830 -4.915 1.00 0.00 N ATOM 410 CA LYS A 31 -6.222 -8.440 -6.160 1.00 0.00 C ATOM 411 C LYS A 31 -5.069 -8.983 -7.006 1.00 0.00 C ATOM 412 O LYS A 31 -4.911 -10.197 -7.142 1.00 0.00 O ATOM 413 CB LYS A 31 -7.039 -7.436 -6.976 1.00 0.00 C ATOM 414 CG LYS A 31 -7.909 -8.084 -8.043 1.00 0.00 C ATOM 415 CD LYS A 31 -9.358 -7.633 -7.937 1.00 0.00 C ATOM 416 CE LYS A 31 -9.697 -6.587 -8.987 1.00 0.00 C ATOM 417 NZ LYS A 31 -11.030 -5.968 -8.747 1.00 0.00 N ATOM 0 H LYS A 31 -4.992 -7.167 -5.021 1.00 0.00 H new ATOM 0 HA LYS A 31 -6.853 -9.285 -5.884 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -7.674 -6.862 -6.301 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -6.360 -6.729 -7.453 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -7.521 -7.834 -9.030 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.857 -9.168 -7.946 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -10.017 -8.493 -8.054 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -9.541 -7.224 -6.943 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -8.931 -5.811 -8.986 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -9.683 -7.047 -9.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -11.222 -5.261 -9.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -11.764 -6.704 -8.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -11.036 -5.506 -7.815 1.00 0.00 H new ATOM 431 N LYS A 32 -4.281 -8.085 -7.591 1.00 0.00 N ATOM 432 CA LYS A 32 -3.165 -8.491 -8.444 1.00 0.00 C ATOM 433 C LYS A 32 -2.153 -9.345 -7.687 1.00 0.00 C ATOM 434 O LYS A 32 -1.509 -10.216 -8.272 1.00 0.00 O ATOM 435 CB LYS A 32 -2.473 -7.265 -9.039 1.00 0.00 C ATOM 436 CG LYS A 32 -1.756 -6.413 -8.006 1.00 0.00 C ATOM 437 CD LYS A 32 -0.303 -6.175 -8.384 1.00 0.00 C ATOM 438 CE LYS A 32 -0.161 -5.012 -9.353 1.00 0.00 C ATOM 439 NZ LYS A 32 -1.014 -5.187 -10.560 1.00 0.00 N ATOM 0 H LYS A 32 -4.393 -7.076 -7.492 1.00 0.00 H new ATOM 0 HA LYS A 32 -3.577 -9.098 -9.250 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.754 -7.592 -9.790 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -3.214 -6.653 -9.552 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.267 -5.456 -7.906 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.803 -6.903 -7.034 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.279 -5.974 -7.485 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.109 -7.078 -8.835 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.432 -4.084 -8.849 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.882 -4.917 -9.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.742 -4.489 -11.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.884 -6.146 -10.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.012 -5.049 -10.303 1.00 0.00 H new ATOM 453 N ALA A 33 -2.026 -9.109 -6.391 1.00 0.00 N ATOM 454 CA ALA A 33 -1.101 -9.877 -5.571 1.00 0.00 C ATOM 455 C ALA A 33 -1.845 -10.996 -4.852 1.00 0.00 C ATOM 456 O ALA A 33 -1.243 -11.824 -4.169 1.00 0.00 O ATOM 457 CB ALA A 33 -0.391 -8.975 -4.573 1.00 0.00 C ATOM 0 H ALA A 33 -2.549 -8.395 -5.885 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.346 -10.321 -6.220 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.296 -9.569 -3.970 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.168 -8.208 -5.109 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.127 -8.501 -3.924 1.00 0.00 H new ATOM 463 N GLY A 34 -3.167 -11.011 -5.021 1.00 0.00 N ATOM 464 CA GLY A 34 -3.996 -12.023 -4.402 1.00 0.00 C ATOM 465 C GLY A 34 -3.689 -12.220 -2.929 1.00 0.00 C ATOM 466 O GLY A 34 -3.944 -13.289 -2.373 1.00 0.00 O ATOM 0 H GLY A 34 -3.679 -10.330 -5.583 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.044 -11.746 -4.515 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.858 -12.969 -4.926 1.00 0.00 H new ATOM 470 N SER A 35 -3.139 -11.189 -2.297 1.00 0.00 N ATOM 471 CA SER A 35 -2.796 -11.255 -0.882 1.00 0.00 C ATOM 472 C SER A 35 -3.234 -9.990 -0.154 1.00 0.00 C ATOM 473 O SER A 35 -3.122 -8.886 -0.687 1.00 0.00 O ATOM 474 CB SER A 35 -1.290 -11.458 -0.709 1.00 0.00 C ATOM 475 OG SER A 35 -0.574 -10.924 -1.810 1.00 0.00 O ATOM 0 H SER A 35 -2.921 -10.298 -2.743 1.00 0.00 H new ATOM 0 HA SER A 35 -3.324 -12.104 -0.448 1.00 0.00 H new ATOM 0 HB2 SER A 35 -0.958 -10.978 0.212 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.072 -12.521 -0.611 1.00 0.00 H new ATOM 0 HG SER A 35 -0.618 -11.550 -2.563 1.00 0.00 H new ATOM 481 N ASP A 36 -3.723 -10.157 1.068 1.00 0.00 N ATOM 482 CA ASP A 36 -4.169 -9.026 1.873 1.00 0.00 C ATOM 483 C ASP A 36 -3.091 -8.626 2.874 1.00 0.00 C ATOM 484 O ASP A 36 -3.392 -8.150 3.969 1.00 0.00 O ATOM 485 CB ASP A 36 -5.465 -9.375 2.608 1.00 0.00 C ATOM 486 CG ASP A 36 -6.338 -8.158 2.849 1.00 0.00 C ATOM 487 OD1 ASP A 36 -5.805 -7.126 3.307 1.00 0.00 O ATOM 488 OD2 ASP A 36 -7.555 -8.239 2.579 1.00 0.00 O ATOM 0 H ASP A 36 -3.821 -11.064 1.524 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.358 -8.183 1.208 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -6.023 -10.110 2.027 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -5.224 -9.841 3.563 1.00 0.00 H new ATOM 493 N TYR A 37 -1.833 -8.827 2.492 1.00 0.00 N ATOM 494 CA TYR A 37 -0.709 -8.492 3.357 1.00 0.00 C ATOM 495 C TYR A 37 0.003 -7.230 2.873 1.00 0.00 C ATOM 496 O TYR A 37 0.732 -7.255 1.878 1.00 0.00 O ATOM 497 CB TYR A 37 0.278 -9.660 3.421 1.00 0.00 C ATOM 498 CG TYR A 37 0.587 -10.115 4.829 1.00 0.00 C ATOM 499 CD1 TYR A 37 -0.362 -10.791 5.585 1.00 0.00 C ATOM 500 CD2 TYR A 37 1.828 -9.868 5.404 1.00 0.00 C ATOM 501 CE1 TYR A 37 -0.085 -11.208 6.874 1.00 0.00 C ATOM 502 CE2 TYR A 37 2.113 -10.282 6.691 1.00 0.00 C ATOM 503 CZ TYR A 37 1.154 -10.951 7.421 1.00 0.00 C ATOM 504 OH TYR A 37 1.434 -11.365 8.704 1.00 0.00 O ATOM 0 H TYR A 37 -1.568 -9.220 1.589 1.00 0.00 H new ATOM 0 HA TYR A 37 -1.100 -8.300 4.356 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -0.129 -10.500 2.858 1.00 0.00 H new ATOM 0 HB3 TYR A 37 1.206 -9.367 2.931 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -1.333 -10.995 5.159 1.00 0.00 H new ATOM 0 HD2 TYR A 37 2.582 -9.344 4.835 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -0.835 -11.732 7.449 1.00 0.00 H new ATOM 0 HE2 TYR A 37 3.083 -10.082 7.123 1.00 0.00 H new ATOM 0 HH TYR A 37 2.350 -11.107 8.938 1.00 0.00 H new ATOM 514 N GLY A 38 -0.217 -6.132 3.588 1.00 0.00 N ATOM 515 CA GLY A 38 0.404 -4.870 3.235 1.00 0.00 C ATOM 516 C GLY A 38 0.554 -3.951 4.432 1.00 0.00 C ATOM 517 O GLY A 38 0.184 -4.314 5.548 1.00 0.00 O ATOM 0 H GLY A 38 -0.818 -6.095 4.411 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.385 -5.059 2.799 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -0.194 -4.374 2.471 1.00 0.00 H new ATOM 521 N TYR A 39 1.091 -2.756 4.204 1.00 0.00 N ATOM 522 CA TYR A 39 1.273 -1.791 5.290 1.00 0.00 C ATOM 523 C TYR A 39 0.968 -0.370 4.824 1.00 0.00 C ATOM 524 O TYR A 39 1.278 0.005 3.693 1.00 0.00 O ATOM 525 CB TYR A 39 2.694 -1.904 5.881 1.00 0.00 C ATOM 526 CG TYR A 39 3.525 -0.626 5.868 1.00 0.00 C ATOM 527 CD1 TYR A 39 3.835 0.030 4.678 1.00 0.00 C ATOM 528 CD2 TYR A 39 4.010 -0.089 7.053 1.00 0.00 C ATOM 529 CE1 TYR A 39 4.601 1.182 4.675 1.00 0.00 C ATOM 530 CE2 TYR A 39 4.774 1.063 7.057 1.00 0.00 C ATOM 531 CZ TYR A 39 5.066 1.694 5.866 1.00 0.00 C ATOM 532 OH TYR A 39 5.828 2.841 5.868 1.00 0.00 O ATOM 0 H TYR A 39 1.405 -2.433 3.289 1.00 0.00 H new ATOM 0 HA TYR A 39 0.562 -2.028 6.081 1.00 0.00 H new ATOM 0 HB2 TYR A 39 2.611 -2.250 6.911 1.00 0.00 H new ATOM 0 HB3 TYR A 39 3.236 -2.672 5.329 1.00 0.00 H new ATOM 0 HD1 TYR A 39 3.471 -0.368 3.742 1.00 0.00 H new ATOM 0 HD2 TYR A 39 3.786 -0.580 7.988 1.00 0.00 H new ATOM 0 HE1 TYR A 39 4.833 1.677 3.744 1.00 0.00 H new ATOM 0 HE2 TYR A 39 5.141 1.467 7.989 1.00 0.00 H new ATOM 0 HH TYR A 39 6.074 3.068 6.789 1.00 0.00 H new ATOM 542 N CYS A 40 0.355 0.412 5.706 1.00 0.00 N ATOM 543 CA CYS A 40 0.001 1.792 5.393 1.00 0.00 C ATOM 544 C CYS A 40 0.436 2.729 6.514 1.00 0.00 C ATOM 545 O CYS A 40 -0.141 2.724 7.600 1.00 0.00 O ATOM 546 CB CYS A 40 -1.507 1.913 5.169 1.00 0.00 C ATOM 547 SG CYS A 40 -2.063 1.344 3.530 1.00 0.00 S ATOM 0 H CYS A 40 0.092 0.113 6.645 1.00 0.00 H new ATOM 0 HA CYS A 40 0.522 2.079 4.479 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.025 1.338 5.936 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.800 2.955 5.299 1.00 0.00 H new ATOM 552 N TYR A 41 1.458 3.535 6.242 1.00 0.00 N ATOM 553 CA TYR A 41 1.968 4.478 7.229 1.00 0.00 C ATOM 554 C TYR A 41 2.159 5.858 6.612 1.00 0.00 C ATOM 555 O TYR A 41 1.448 6.804 6.950 1.00 0.00 O ATOM 556 CB TYR A 41 3.292 3.976 7.808 1.00 0.00 C ATOM 557 CG TYR A 41 3.505 4.362 9.254 1.00 0.00 C ATOM 558 CD1 TYR A 41 4.095 5.574 9.590 1.00 0.00 C ATOM 559 CD2 TYR A 41 3.112 3.515 10.283 1.00 0.00 C ATOM 560 CE1 TYR A 41 4.290 5.931 10.911 1.00 0.00 C ATOM 561 CE2 TYR A 41 3.303 3.865 11.606 1.00 0.00 C ATOM 562 CZ TYR A 41 3.891 5.073 11.915 1.00 0.00 C ATOM 563 OH TYR A 41 4.082 5.425 13.231 1.00 0.00 O ATOM 0 H TYR A 41 1.948 3.553 5.348 1.00 0.00 H new ATOM 0 HA TYR A 41 1.236 4.557 8.033 1.00 0.00 H new ATOM 0 HB2 TYR A 41 3.328 2.890 7.721 1.00 0.00 H new ATOM 0 HB3 TYR A 41 4.113 4.371 7.210 1.00 0.00 H new ATOM 0 HD1 TYR A 41 4.406 6.248 8.806 1.00 0.00 H new ATOM 0 HD2 TYR A 41 2.650 2.568 10.045 1.00 0.00 H new ATOM 0 HE1 TYR A 41 4.752 6.876 11.156 1.00 0.00 H new ATOM 0 HE2 TYR A 41 2.993 3.195 12.394 1.00 0.00 H new ATOM 0 HH TYR A 41 3.745 4.712 13.813 1.00 0.00 H new ATOM 573 N ALA A 42 3.123 5.966 5.705 1.00 0.00 N ATOM 574 CA ALA A 42 3.409 7.227 5.041 1.00 0.00 C ATOM 575 C ALA A 42 2.709 7.301 3.682 1.00 0.00 C ATOM 576 O ALA A 42 1.621 6.752 3.506 1.00 0.00 O ATOM 577 CB ALA A 42 4.915 7.404 4.897 1.00 0.00 C ATOM 0 H ALA A 42 3.720 5.192 5.414 1.00 0.00 H new ATOM 0 HA ALA A 42 3.021 8.043 5.651 1.00 0.00 H new ATOM 0 HB1 ALA A 42 5.124 8.351 4.399 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.377 7.404 5.884 1.00 0.00 H new ATOM 0 HB3 ALA A 42 5.323 6.585 4.305 1.00 0.00 H new ATOM 583 N TRP A 43 3.336 7.980 2.727 1.00 0.00 N ATOM 584 CA TRP A 43 2.775 8.126 1.389 1.00 0.00 C ATOM 585 C TRP A 43 3.181 6.949 0.505 1.00 0.00 C ATOM 586 O TRP A 43 3.858 7.121 -0.509 1.00 0.00 O ATOM 587 CB TRP A 43 3.242 9.448 0.770 1.00 0.00 C ATOM 588 CG TRP A 43 2.401 9.920 -0.376 1.00 0.00 C ATOM 589 CD1 TRP A 43 1.985 9.189 -1.450 1.00 0.00 C ATOM 590 CD2 TRP A 43 1.883 11.243 -0.565 1.00 0.00 C ATOM 591 NE1 TRP A 43 1.235 9.975 -2.292 1.00 0.00 N ATOM 592 CE2 TRP A 43 1.158 11.239 -1.771 1.00 0.00 C ATOM 593 CE3 TRP A 43 1.958 12.429 0.171 1.00 0.00 C ATOM 594 CZ2 TRP A 43 0.516 12.374 -2.258 1.00 0.00 C ATOM 595 CZ3 TRP A 43 1.320 13.556 -0.313 1.00 0.00 C ATOM 596 CH2 TRP A 43 0.607 13.521 -1.518 1.00 0.00 C ATOM 0 H TRP A 43 4.237 8.440 2.856 1.00 0.00 H new ATOM 0 HA TRP A 43 1.688 8.136 1.463 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.247 10.216 1.543 1.00 0.00 H new ATOM 0 HB3 TRP A 43 4.271 9.333 0.428 1.00 0.00 H new ATOM 0 HD1 TRP A 43 2.212 8.146 -1.615 1.00 0.00 H new ATOM 0 HE1 TRP A 43 0.805 9.667 -3.164 1.00 0.00 H new ATOM 0 HE3 TRP A 43 2.505 12.464 1.102 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -0.034 12.350 -3.187 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 1.372 14.478 0.247 1.00 0.00 H new ATOM 0 HH2 TRP A 43 0.119 14.418 -1.870 1.00 0.00 H new ATOM 607 N THR A 44 2.764 5.750 0.904 1.00 0.00 N ATOM 608 CA THR A 44 3.083 4.538 0.157 1.00 0.00 C ATOM 609 C THR A 44 2.206 3.374 0.616 1.00 0.00 C ATOM 610 O THR A 44 1.142 3.586 1.199 1.00 0.00 O ATOM 611 CB THR A 44 4.565 4.188 0.330 1.00 0.00 C ATOM 612 OG1 THR A 44 4.932 3.119 -0.523 1.00 0.00 O ATOM 613 CG2 THR A 44 4.925 3.790 1.745 1.00 0.00 C ATOM 0 H THR A 44 2.204 5.593 1.742 1.00 0.00 H new ATOM 0 HA THR A 44 2.884 4.720 -0.899 1.00 0.00 H new ATOM 0 HB THR A 44 5.107 5.099 0.076 1.00 0.00 H new ATOM 0 HG1 THR A 44 5.319 2.393 0.010 1.00 0.00 H new ATOM 0 HG21 THR A 44 5.988 3.555 1.798 1.00 0.00 H new ATOM 0 HG22 THR A 44 4.701 4.614 2.423 1.00 0.00 H new ATOM 0 HG23 THR A 44 4.345 2.914 2.035 1.00 0.00 H new ATOM 621 N CYS A 45 2.647 2.147 0.348 1.00 0.00 N ATOM 622 CA CYS A 45 1.883 0.968 0.739 1.00 0.00 C ATOM 623 C CYS A 45 2.690 -0.315 0.550 1.00 0.00 C ATOM 624 O CYS A 45 3.278 -0.542 -0.507 1.00 0.00 O ATOM 625 CB CYS A 45 0.590 0.892 -0.077 1.00 0.00 C ATOM 626 SG CYS A 45 -0.765 0.002 0.753 1.00 0.00 S ATOM 0 H CYS A 45 3.523 1.945 -0.135 1.00 0.00 H new ATOM 0 HA CYS A 45 1.645 1.061 1.799 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.258 1.905 -0.306 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.802 0.403 -1.028 1.00 0.00 H new ATOM 631 N TYR A 46 2.696 -1.159 1.580 1.00 0.00 N ATOM 632 CA TYR A 46 3.409 -2.433 1.529 1.00 0.00 C ATOM 633 C TYR A 46 2.519 -3.491 0.899 1.00 0.00 C ATOM 634 O TYR A 46 1.306 -3.481 1.105 1.00 0.00 O ATOM 635 CB TYR A 46 3.809 -2.878 2.937 1.00 0.00 C ATOM 636 CG TYR A 46 5.290 -3.117 3.118 1.00 0.00 C ATOM 637 CD1 TYR A 46 6.151 -2.068 3.413 1.00 0.00 C ATOM 638 CD2 TYR A 46 5.827 -4.394 3.003 1.00 0.00 C ATOM 639 CE1 TYR A 46 7.505 -2.284 3.586 1.00 0.00 C ATOM 640 CE2 TYR A 46 7.179 -4.617 3.177 1.00 0.00 C ATOM 641 CZ TYR A 46 8.013 -3.560 3.466 1.00 0.00 C ATOM 642 OH TYR A 46 9.361 -3.778 3.639 1.00 0.00 O ATOM 0 H TYR A 46 2.214 -0.983 2.461 1.00 0.00 H new ATOM 0 HA TYR A 46 4.310 -2.305 0.929 1.00 0.00 H new ATOM 0 HB2 TYR A 46 3.486 -2.120 3.650 1.00 0.00 H new ATOM 0 HB3 TYR A 46 3.273 -3.795 3.181 1.00 0.00 H new ATOM 0 HD1 TYR A 46 5.756 -1.067 3.509 1.00 0.00 H new ATOM 0 HD2 TYR A 46 5.177 -5.225 2.774 1.00 0.00 H new ATOM 0 HE1 TYR A 46 8.162 -1.458 3.814 1.00 0.00 H new ATOM 0 HE2 TYR A 46 7.580 -5.616 3.087 1.00 0.00 H new ATOM 0 HH TYR A 46 9.868 -3.095 3.152 1.00 0.00 H new ATOM 652 N CYS A 47 3.118 -4.401 0.136 1.00 0.00 N ATOM 653 CA CYS A 47 2.351 -5.456 -0.516 1.00 0.00 C ATOM 654 C CYS A 47 3.137 -6.757 -0.616 1.00 0.00 C ATOM 655 O CYS A 47 4.356 -6.765 -0.837 1.00 0.00 O ATOM 656 CB CYS A 47 1.920 -5.018 -1.913 1.00 0.00 C ATOM 657 SG CYS A 47 0.473 -5.917 -2.562 1.00 0.00 S ATOM 0 H CYS A 47 4.122 -4.429 -0.044 1.00 0.00 H new ATOM 0 HA CYS A 47 1.472 -5.637 0.102 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.693 -3.952 -1.894 1.00 0.00 H new ATOM 0 HB3 CYS A 47 2.756 -5.154 -2.599 1.00 0.00 H new ATOM 662 N GLU A 48 2.410 -7.857 -0.462 1.00 0.00 N ATOM 663 CA GLU A 48 2.988 -9.188 -0.539 1.00 0.00 C ATOM 664 C GLU A 48 2.895 -9.735 -1.964 1.00 0.00 C ATOM 665 O GLU A 48 1.916 -9.492 -2.668 1.00 0.00 O ATOM 666 CB GLU A 48 2.253 -10.118 0.427 1.00 0.00 C ATOM 667 CG GLU A 48 3.044 -10.448 1.684 1.00 0.00 C ATOM 668 CD GLU A 48 3.606 -9.214 2.364 1.00 0.00 C ATOM 669 OE1 GLU A 48 3.110 -8.103 2.081 1.00 0.00 O ATOM 670 OE2 GLU A 48 4.543 -9.359 3.177 1.00 0.00 O ATOM 0 H GLU A 48 1.406 -7.849 -0.281 1.00 0.00 H new ATOM 0 HA GLU A 48 4.041 -9.132 -0.262 1.00 0.00 H new ATOM 0 HB2 GLU A 48 1.309 -9.655 0.714 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.009 -11.045 -0.091 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.400 -10.982 2.383 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.862 -11.121 1.427 1.00 0.00 H new ATOM 677 N HIS A 49 3.914 -10.482 -2.377 1.00 0.00 N ATOM 678 CA HIS A 49 3.944 -11.073 -3.712 1.00 0.00 C ATOM 679 C HIS A 49 3.972 -10.005 -4.808 1.00 0.00 C ATOM 680 O HIS A 49 3.694 -10.297 -5.971 1.00 0.00 O ATOM 681 CB HIS A 49 2.734 -11.991 -3.909 1.00 0.00 C ATOM 682 CG HIS A 49 3.097 -13.368 -4.373 1.00 0.00 C ATOM 683 ND1 HIS A 49 3.339 -14.414 -3.506 1.00 0.00 N ATOM 684 CD2 HIS A 49 3.259 -13.870 -5.619 1.00 0.00 C ATOM 685 CE1 HIS A 49 3.636 -15.498 -4.201 1.00 0.00 C ATOM 686 NE2 HIS A 49 3.594 -15.194 -5.485 1.00 0.00 N ATOM 0 H HIS A 49 4.732 -10.693 -1.806 1.00 0.00 H new ATOM 0 HA HIS A 49 4.862 -11.656 -3.793 1.00 0.00 H new ATOM 0 HB2 HIS A 49 2.188 -12.065 -2.969 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.059 -11.538 -4.635 1.00 0.00 H new ATOM 0 HD2 HIS A 49 3.146 -13.329 -6.547 1.00 0.00 H new ATOM 0 HE1 HIS A 49 3.873 -16.468 -3.789 1.00 0.00 H new ATOM 0 HE2 HIS A 49 3.780 -15.839 -6.253 1.00 0.00 H new ATOM 695 N VAL A 50 4.311 -8.772 -4.439 1.00 0.00 N ATOM 696 CA VAL A 50 4.374 -7.679 -5.408 1.00 0.00 C ATOM 697 C VAL A 50 5.763 -7.050 -5.459 1.00 0.00 C ATOM 698 O VAL A 50 6.116 -6.387 -6.435 1.00 0.00 O ATOM 699 CB VAL A 50 3.334 -6.585 -5.093 1.00 0.00 C ATOM 700 CG1 VAL A 50 3.391 -5.472 -6.130 1.00 0.00 C ATOM 701 CG2 VAL A 50 1.940 -7.183 -5.025 1.00 0.00 C ATOM 0 H VAL A 50 4.545 -8.505 -3.483 1.00 0.00 H new ATOM 0 HA VAL A 50 4.149 -8.116 -6.381 1.00 0.00 H new ATOM 0 HB VAL A 50 3.573 -6.154 -4.120 1.00 0.00 H new ATOM 0 HG11 VAL A 50 2.649 -4.711 -5.888 1.00 0.00 H new ATOM 0 HG12 VAL A 50 4.384 -5.024 -6.128 1.00 0.00 H new ATOM 0 HG13 VAL A 50 3.180 -5.883 -7.117 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.218 -6.398 -4.802 1.00 0.00 H new ATOM 0 HG22 VAL A 50 1.694 -7.641 -5.983 1.00 0.00 H new ATOM 0 HG23 VAL A 50 1.907 -7.940 -4.241 1.00 0.00 H new ATOM 711 N ALA A 51 6.549 -7.260 -4.410 1.00 0.00 N ATOM 712 CA ALA A 51 7.897 -6.708 -4.346 1.00 0.00 C ATOM 713 C ALA A 51 8.775 -7.283 -5.451 1.00 0.00 C ATOM 714 O ALA A 51 8.993 -6.644 -6.481 1.00 0.00 O ATOM 715 CB ALA A 51 8.516 -6.974 -2.983 1.00 0.00 C ATOM 0 H ALA A 51 6.277 -7.807 -3.593 1.00 0.00 H new ATOM 0 HA ALA A 51 7.829 -5.630 -4.494 1.00 0.00 H new ATOM 0 HB1 ALA A 51 9.522 -6.555 -2.952 1.00 0.00 H new ATOM 0 HB2 ALA A 51 7.906 -6.509 -2.209 1.00 0.00 H new ATOM 0 HB3 ALA A 51 8.565 -8.049 -2.809 1.00 0.00 H new ATOM 721 N GLU A 52 9.272 -8.493 -5.233 1.00 0.00 N ATOM 722 CA GLU A 52 10.124 -9.158 -6.211 1.00 0.00 C ATOM 723 C GLU A 52 9.290 -9.715 -7.362 1.00 0.00 C ATOM 724 O GLU A 52 9.238 -10.926 -7.580 1.00 0.00 O ATOM 725 CB GLU A 52 10.925 -10.279 -5.541 1.00 0.00 C ATOM 726 CG GLU A 52 12.384 -9.925 -5.306 1.00 0.00 C ATOM 727 CD GLU A 52 13.320 -10.651 -6.253 1.00 0.00 C ATOM 728 OE1 GLU A 52 13.176 -10.474 -7.481 1.00 0.00 O ATOM 729 OE2 GLU A 52 14.196 -11.396 -5.767 1.00 0.00 O ATOM 0 H GLU A 52 9.100 -9.035 -4.386 1.00 0.00 H new ATOM 0 HA GLU A 52 10.821 -8.424 -6.617 1.00 0.00 H new ATOM 0 HB2 GLU A 52 10.461 -10.525 -4.586 1.00 0.00 H new ATOM 0 HB3 GLU A 52 10.872 -11.174 -6.162 1.00 0.00 H new ATOM 0 HG2 GLU A 52 12.517 -8.849 -5.424 1.00 0.00 H new ATOM 0 HG3 GLU A 52 12.652 -10.169 -4.278 1.00 0.00 H new ATOM 736 N GLY A 53 8.634 -8.821 -8.096 1.00 0.00 N ATOM 737 CA GLY A 53 7.809 -9.239 -9.214 1.00 0.00 C ATOM 738 C GLY A 53 7.246 -8.067 -9.996 1.00 0.00 C ATOM 739 O GLY A 53 7.809 -7.662 -11.012 1.00 0.00 O ATOM 0 H GLY A 53 8.659 -7.814 -7.936 1.00 0.00 H new ATOM 0 HA2 GLY A 53 8.400 -9.866 -9.882 1.00 0.00 H new ATOM 0 HA3 GLY A 53 6.987 -9.852 -8.845 1.00 0.00 H new ATOM 743 N THR A 54 6.126 -7.527 -9.525 1.00 0.00 N ATOM 744 CA THR A 54 5.482 -6.399 -10.188 1.00 0.00 C ATOM 745 C THR A 54 6.054 -5.070 -9.701 1.00 0.00 C ATOM 746 O THR A 54 6.966 -5.040 -8.875 1.00 0.00 O ATOM 747 CB THR A 54 3.972 -6.435 -9.945 1.00 0.00 C ATOM 748 OG1 THR A 54 3.549 -7.747 -9.616 1.00 0.00 O ATOM 749 CG2 THR A 54 3.162 -5.977 -11.138 1.00 0.00 C ATOM 0 H THR A 54 5.646 -7.853 -8.686 1.00 0.00 H new ATOM 0 HA THR A 54 5.678 -6.483 -11.257 1.00 0.00 H new ATOM 0 HB THR A 54 3.795 -5.744 -9.121 1.00 0.00 H new ATOM 0 HG1 THR A 54 2.581 -7.750 -9.462 1.00 0.00 H new ATOM 0 HG21 THR A 54 2.100 -6.027 -10.898 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.429 -4.950 -11.387 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.372 -6.623 -11.990 1.00 0.00 H new ATOM 757 N VAL A 55 5.509 -3.974 -10.221 1.00 0.00 N ATOM 758 CA VAL A 55 5.960 -2.639 -9.844 1.00 0.00 C ATOM 759 C VAL A 55 4.774 -1.726 -9.546 1.00 0.00 C ATOM 760 O VAL A 55 3.621 -2.109 -9.741 1.00 0.00 O ATOM 761 CB VAL A 55 6.820 -2.001 -10.950 1.00 0.00 C ATOM 762 CG1 VAL A 55 8.137 -2.748 -11.101 1.00 0.00 C ATOM 763 CG2 VAL A 55 6.060 -1.973 -12.267 1.00 0.00 C ATOM 0 H VAL A 55 4.753 -3.985 -10.906 1.00 0.00 H new ATOM 0 HA VAL A 55 6.567 -2.751 -8.945 1.00 0.00 H new ATOM 0 HB VAL A 55 7.043 -0.973 -10.664 1.00 0.00 H new ATOM 0 HG11 VAL A 55 8.731 -2.283 -11.887 1.00 0.00 H new ATOM 0 HG12 VAL A 55 8.687 -2.710 -10.160 1.00 0.00 H new ATOM 0 HG13 VAL A 55 7.938 -3.787 -11.364 1.00 0.00 H new ATOM 0 HG21 VAL A 55 6.683 -1.519 -13.037 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.804 -2.991 -12.561 1.00 0.00 H new ATOM 0 HG23 VAL A 55 5.147 -1.389 -12.148 1.00 0.00 H new ATOM 773 N LEU A 56 5.065 -0.516 -9.074 1.00 0.00 N ATOM 774 CA LEU A 56 4.018 0.448 -8.750 1.00 0.00 C ATOM 775 C LEU A 56 4.199 1.739 -9.536 1.00 0.00 C ATOM 776 O LEU A 56 3.392 2.074 -10.403 1.00 0.00 O ATOM 777 CB LEU A 56 4.004 0.758 -7.248 1.00 0.00 C ATOM 778 CG LEU A 56 4.602 -0.320 -6.337 1.00 0.00 C ATOM 779 CD1 LEU A 56 4.022 -1.691 -6.658 1.00 0.00 C ATOM 780 CD2 LEU A 56 6.120 -0.340 -6.449 1.00 0.00 C ATOM 0 H LEU A 56 6.014 -0.181 -8.908 1.00 0.00 H new ATOM 0 HA LEU A 56 3.065 -0.001 -9.028 1.00 0.00 H new ATOM 0 HB2 LEU A 56 4.548 1.688 -7.083 1.00 0.00 H new ATOM 0 HB3 LEU A 56 2.973 0.934 -6.942 1.00 0.00 H new ATOM 0 HG LEU A 56 4.337 -0.074 -5.309 1.00 0.00 H new ATOM 0 HD11 LEU A 56 4.464 -2.437 -5.997 1.00 0.00 H new ATOM 0 HD12 LEU A 56 2.942 -1.672 -6.513 1.00 0.00 H new ATOM 0 HD13 LEU A 56 4.245 -1.947 -7.694 1.00 0.00 H new ATOM 0 HD21 LEU A 56 6.523 -1.112 -5.794 1.00 0.00 H new ATOM 0 HD22 LEU A 56 6.406 -0.552 -7.479 1.00 0.00 H new ATOM 0 HD23 LEU A 56 6.519 0.630 -6.154 1.00 0.00 H new ATOM 792 N TRP A 57 5.264 2.455 -9.214 1.00 0.00 N ATOM 793 CA TRP A 57 5.583 3.722 -9.870 1.00 0.00 C ATOM 794 C TRP A 57 4.599 4.815 -9.460 1.00 0.00 C ATOM 795 O TRP A 57 3.864 4.660 -8.486 1.00 0.00 O ATOM 796 CB TRP A 57 5.615 3.541 -11.393 1.00 0.00 C ATOM 797 CG TRP A 57 6.632 2.527 -11.813 1.00 0.00 C ATOM 798 CD1 TRP A 57 6.430 1.416 -12.582 1.00 0.00 C ATOM 799 CD2 TRP A 57 8.015 2.524 -11.457 1.00 0.00 C ATOM 800 NE1 TRP A 57 7.608 0.721 -12.721 1.00 0.00 N ATOM 801 CE2 TRP A 57 8.597 1.383 -12.038 1.00 0.00 C ATOM 802 CE3 TRP A 57 8.818 3.381 -10.701 1.00 0.00 C ATOM 803 CZ2 TRP A 57 9.947 1.076 -11.879 1.00 0.00 C ATOM 804 CZ3 TRP A 57 10.154 3.077 -10.543 1.00 0.00 C ATOM 805 CH2 TRP A 57 10.708 1.934 -11.128 1.00 0.00 C ATOM 0 H TRP A 57 5.932 2.180 -8.494 1.00 0.00 H new ATOM 0 HA TRP A 57 6.574 4.038 -9.546 1.00 0.00 H new ATOM 0 HB2 TRP A 57 4.630 3.233 -11.743 1.00 0.00 H new ATOM 0 HB3 TRP A 57 5.838 4.497 -11.868 1.00 0.00 H new ATOM 0 HD1 TRP A 57 5.485 1.126 -13.017 1.00 0.00 H new ATOM 0 HE1 TRP A 57 7.727 -0.145 -13.246 1.00 0.00 H new ATOM 0 HE3 TRP A 57 8.400 4.267 -10.247 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 10.378 0.195 -12.331 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 10.782 3.732 -9.958 1.00 0.00 H new ATOM 0 HH2 TRP A 57 11.757 1.723 -10.985 1.00 0.00 H new ATOM 816 N GLY A 58 4.608 5.925 -10.191 1.00 0.00 N ATOM 817 CA GLY A 58 3.731 7.039 -9.875 1.00 0.00 C ATOM 818 C GLY A 58 2.257 6.702 -10.007 1.00 0.00 C ATOM 819 O GLY A 58 1.576 7.202 -10.903 1.00 0.00 O ATOM 0 H GLY A 58 5.210 6.074 -11.001 1.00 0.00 H new ATOM 0 HA2 GLY A 58 3.930 7.371 -8.856 1.00 0.00 H new ATOM 0 HA3 GLY A 58 3.965 7.875 -10.534 1.00 0.00 H new ATOM 823 N ASP A 59 1.763 5.862 -9.106 1.00 0.00 N ATOM 824 CA ASP A 59 0.359 5.463 -9.112 1.00 0.00 C ATOM 825 C ASP A 59 -0.538 6.650 -8.738 1.00 0.00 C ATOM 826 O ASP A 59 -0.172 7.802 -8.972 1.00 0.00 O ATOM 827 CB ASP A 59 0.140 4.295 -8.145 1.00 0.00 C ATOM 828 CG ASP A 59 -0.709 3.194 -8.750 1.00 0.00 C ATOM 829 OD1 ASP A 59 -0.186 2.437 -9.595 1.00 0.00 O ATOM 830 OD2 ASP A 59 -1.897 3.088 -8.379 1.00 0.00 O ATOM 0 H ASP A 59 2.315 5.442 -8.359 1.00 0.00 H new ATOM 0 HA ASP A 59 0.091 5.137 -10.117 1.00 0.00 H new ATOM 0 HB2 ASP A 59 1.106 3.885 -7.851 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -0.340 4.663 -7.238 1.00 0.00 H new ATOM 835 N SER A 60 -1.712 6.372 -8.166 1.00 0.00 N ATOM 836 CA SER A 60 -2.636 7.430 -7.778 1.00 0.00 C ATOM 837 C SER A 60 -2.298 7.978 -6.394 1.00 0.00 C ATOM 838 O SER A 60 -2.259 9.192 -6.192 1.00 0.00 O ATOM 839 CB SER A 60 -4.074 6.911 -7.796 1.00 0.00 C ATOM 840 OG SER A 60 -4.956 7.871 -8.351 1.00 0.00 O ATOM 0 H SER A 60 -2.040 5.428 -7.964 1.00 0.00 H new ATOM 0 HA SER A 60 -2.538 8.241 -8.500 1.00 0.00 H new ATOM 0 HB2 SER A 60 -4.124 5.989 -8.375 1.00 0.00 H new ATOM 0 HB3 SER A 60 -4.389 6.667 -6.781 1.00 0.00 H new ATOM 0 HG SER A 60 -5.869 7.514 -8.353 1.00 0.00 H new ATOM 846 N GLY A 61 -2.062 7.080 -5.443 1.00 0.00 N ATOM 847 CA GLY A 61 -1.739 7.504 -4.092 1.00 0.00 C ATOM 848 C GLY A 61 -0.249 7.559 -3.827 1.00 0.00 C ATOM 849 O GLY A 61 0.175 7.651 -2.678 1.00 0.00 O ATOM 0 H GLY A 61 -2.088 6.070 -5.582 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -2.170 8.489 -3.914 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -2.203 6.820 -3.382 1.00 0.00 H new ATOM 853 N THR A 62 0.550 7.514 -4.886 1.00 0.00 N ATOM 854 CA THR A 62 1.999 7.576 -4.744 1.00 0.00 C ATOM 855 C THR A 62 2.471 9.026 -4.825 1.00 0.00 C ATOM 856 O THR A 62 3.339 9.450 -4.063 1.00 0.00 O ATOM 857 CB THR A 62 2.678 6.722 -5.815 1.00 0.00 C ATOM 858 OG1 THR A 62 2.529 7.306 -7.097 1.00 0.00 O ATOM 859 CG2 THR A 62 2.129 5.314 -5.882 1.00 0.00 C ATOM 0 H THR A 62 0.221 7.435 -5.848 1.00 0.00 H new ATOM 0 HA THR A 62 2.275 7.177 -3.768 1.00 0.00 H new ATOM 0 HB THR A 62 3.729 6.676 -5.529 1.00 0.00 H new ATOM 0 HG1 THR A 62 1.624 7.672 -7.187 1.00 0.00 H new ATOM 0 HG21 THR A 62 2.650 4.757 -6.660 1.00 0.00 H new ATOM 0 HG22 THR A 62 2.276 4.820 -4.922 1.00 0.00 H new ATOM 0 HG23 THR A 62 1.064 5.349 -6.112 1.00 0.00 H new ATOM 867 N GLY A 63 1.866 9.779 -5.746 1.00 0.00 N ATOM 868 CA GLY A 63 2.193 11.191 -5.930 1.00 0.00 C ATOM 869 C GLY A 63 3.646 11.530 -5.636 1.00 0.00 C ATOM 870 O GLY A 63 4.546 10.775 -6.002 1.00 0.00 O ATOM 0 H GLY A 63 1.144 9.431 -6.377 1.00 0.00 H new ATOM 0 HA2 GLY A 63 1.964 11.476 -6.957 1.00 0.00 H new ATOM 0 HA3 GLY A 63 1.552 11.790 -5.283 1.00 0.00 H new ATOM 874 N PRO A 64 3.907 12.675 -4.974 1.00 0.00 N ATOM 875 CA PRO A 64 5.271 13.103 -4.637 1.00 0.00 C ATOM 876 C PRO A 64 6.009 12.069 -3.794 1.00 0.00 C ATOM 877 O PRO A 64 7.239 12.033 -3.775 1.00 0.00 O ATOM 878 CB PRO A 64 5.060 14.391 -3.833 1.00 0.00 C ATOM 879 CG PRO A 64 3.707 14.874 -4.229 1.00 0.00 C ATOM 880 CD PRO A 64 2.897 13.639 -4.504 1.00 0.00 C ATOM 0 HA PRO A 64 5.883 13.239 -5.529 1.00 0.00 H new ATOM 0 HB2 PRO A 64 5.113 14.201 -2.761 1.00 0.00 H new ATOM 0 HB3 PRO A 64 5.827 15.131 -4.064 1.00 0.00 H new ATOM 0 HG2 PRO A 64 3.256 15.469 -3.435 1.00 0.00 H new ATOM 0 HG3 PRO A 64 3.762 15.511 -5.112 1.00 0.00 H new ATOM 0 HD2 PRO A 64 2.387 13.284 -3.609 1.00 0.00 H new ATOM 0 HD3 PRO A 64 2.130 13.819 -5.258 1.00 0.00 H new ATOM 888 N CYS A 65 5.248 11.225 -3.100 1.00 0.00 N ATOM 889 CA CYS A 65 5.825 10.182 -2.255 1.00 0.00 C ATOM 890 C CYS A 65 6.418 10.768 -0.983 1.00 0.00 C ATOM 891 O CYS A 65 6.438 11.984 -0.794 1.00 0.00 O ATOM 892 CB CYS A 65 6.906 9.407 -3.012 1.00 0.00 C ATOM 893 SG CYS A 65 6.530 9.119 -4.769 1.00 0.00 S ATOM 0 H CYS A 65 4.228 11.243 -3.107 1.00 0.00 H new ATOM 0 HA CYS A 65 5.019 9.501 -1.983 1.00 0.00 H new ATOM 0 HB2 CYS A 65 7.847 9.953 -2.939 1.00 0.00 H new ATOM 0 HB3 CYS A 65 7.057 8.445 -2.522 1.00 0.00 H new ATOM 898 N ARG A 66 6.906 9.890 -0.112 1.00 0.00 N ATOM 899 CA ARG A 66 7.508 10.314 1.146 1.00 0.00 C ATOM 900 C ARG A 66 8.889 9.692 1.324 1.00 0.00 C ATOM 901 O ARG A 66 9.026 8.470 1.389 1.00 0.00 O ATOM 902 CB ARG A 66 6.607 9.928 2.320 1.00 0.00 C ATOM 903 CG ARG A 66 5.345 10.772 2.425 1.00 0.00 C ATOM 904 CD ARG A 66 5.580 12.032 3.244 1.00 0.00 C ATOM 905 NE ARG A 66 4.968 11.944 4.568 1.00 0.00 N ATOM 906 CZ ARG A 66 4.674 13.002 5.322 1.00 0.00 C ATOM 907 NH1 ARG A 66 4.939 14.229 4.891 1.00 0.00 N ATOM 908 NH2 ARG A 66 4.116 12.831 6.512 1.00 0.00 N ATOM 0 H ARG A 66 6.896 8.880 -0.255 1.00 0.00 H new ATOM 0 HA ARG A 66 7.618 11.398 1.122 1.00 0.00 H new ATOM 0 HB2 ARG A 66 6.325 8.880 2.221 1.00 0.00 H new ATOM 0 HB3 ARG A 66 7.173 10.020 3.247 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.005 11.045 1.426 1.00 0.00 H new ATOM 0 HG3 ARG A 66 4.550 10.183 2.882 1.00 0.00 H new ATOM 0 HD2 ARG A 66 6.652 12.201 3.350 1.00 0.00 H new ATOM 0 HD3 ARG A 66 5.172 12.892 2.712 1.00 0.00 H new ATOM 0 HE ARG A 66 4.753 11.018 4.937 1.00 0.00 H new ATOM 0 HH11 ARG A 66 5.370 14.366 3.977 1.00 0.00 H new ATOM 0 HH12 ARG A 66 4.711 15.035 5.474 1.00 0.00 H new ATOM 0 HH21 ARG A 66 3.912 11.890 6.849 1.00 0.00 H new ATOM 0 HH22 ARG A 66 3.890 13.640 7.090 1.00 0.00 H new ATOM 922 N SER A 67 9.910 10.540 1.400 1.00 0.00 N ATOM 923 CA SER A 67 11.281 10.071 1.568 1.00 0.00 C ATOM 924 C SER A 67 12.078 11.027 2.450 1.00 0.00 C ATOM 925 O SER A 67 11.475 11.982 2.983 1.00 0.00 O ATOM 926 CB SER A 67 11.963 9.926 0.206 1.00 0.00 C ATOM 927 OG SER A 67 13.295 9.465 0.348 1.00 0.00 O ATOM 928 OXT SER A 67 13.299 10.812 2.600 1.00 0.00 O ATOM 0 H SER A 67 9.814 11.554 1.348 1.00 0.00 H new ATOM 0 HA SER A 67 11.249 9.097 2.056 1.00 0.00 H new ATOM 0 HB2 SER A 67 11.398 9.230 -0.414 1.00 0.00 H new ATOM 0 HB3 SER A 67 11.961 10.886 -0.309 1.00 0.00 H new ATOM 0 HG SER A 67 13.695 9.862 1.150 1.00 0.00 H new