USER MOD reduce.3.24.130724 H: found=0, std=0, add=468, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 466 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 17 TYR OH : rot 68:sc= 0.739 USER MOD Set 1.2: A 19 SER OG : rot 98:sc= 0.616 USER MOD Single : A 1 GLY N :NH3+ -97:sc= 0.0598 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 32:sc= 0.0184 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot -83:sc= 0.606 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.0406 USER MOD Single : A 28 THR OG1 : rot 150:sc= -2.41 USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.102 USER MOD Single : A 37 GLN : amide:sc= -0.699 X(o=-0.7,f=-1.2!) USER MOD Single : A 38 LYS NZ :NH3+ -136:sc= -0.0424 (180deg=-1.51) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 24:sc= 1.18 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 157:sc= -0.133 USER MOD Single : A 57 ASN : amide:sc= -0.924 K(o=-0.92,f=-7!) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ 146:sc= 0.158 (180deg=-1.45!) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0.0336 USER MOD Single : A 68 SER OG : rot -63:sc= 0.761 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.595 -2.337 -19.108 1.00 0.00 N ATOM 2 CA GLY A 1 6.042 -2.335 -18.978 1.00 0.00 C ATOM 3 C GLY A 1 6.663 -1.195 -19.787 1.00 0.00 C ATOM 4 O GLY A 1 6.095 -0.756 -20.786 1.00 0.00 O ATOM 0 H1 GLY A 1 4.173 -1.846 -18.294 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.325 -1.849 -19.986 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.250 -3.318 -19.137 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.316 -2.232 -17.928 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.443 -3.289 -19.320 1.00 0.00 H new ATOM 8 N SER A 2 7.822 -0.747 -19.326 1.00 0.00 N ATOM 9 CA SER A 2 8.526 0.334 -19.995 1.00 0.00 C ATOM 10 C SER A 2 10.026 0.237 -19.709 1.00 0.00 C ATOM 11 O SER A 2 10.440 -0.448 -18.774 1.00 0.00 O ATOM 12 CB SER A 2 7.989 1.697 -19.554 1.00 0.00 C ATOM 13 OG SER A 2 8.233 2.707 -20.529 1.00 0.00 O ATOM 0 H SER A 2 8.291 -1.113 -18.497 1.00 0.00 H new ATOM 0 HA SER A 2 8.360 0.238 -21.068 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.917 1.622 -19.370 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.455 1.983 -18.611 1.00 0.00 H new ATOM 0 HG SER A 2 7.874 3.562 -20.211 1.00 0.00 H new ATOM 19 N SER A 3 10.799 0.931 -20.531 1.00 0.00 N ATOM 20 CA SER A 3 12.244 0.932 -20.378 1.00 0.00 C ATOM 21 C SER A 3 12.669 2.050 -19.424 1.00 0.00 C ATOM 22 O SER A 3 12.353 3.217 -19.650 1.00 0.00 O ATOM 23 CB SER A 3 12.941 1.095 -21.730 1.00 0.00 C ATOM 24 OG SER A 3 14.016 0.174 -21.891 1.00 0.00 O ATOM 0 H SER A 3 10.452 1.497 -21.305 1.00 0.00 H new ATOM 0 HA SER A 3 12.544 -0.028 -19.958 1.00 0.00 H new ATOM 0 HB2 SER A 3 12.216 0.950 -22.531 1.00 0.00 H new ATOM 0 HB3 SER A 3 13.319 2.113 -21.823 1.00 0.00 H new ATOM 0 HG SER A 3 14.434 0.309 -22.767 1.00 0.00 H new ATOM 30 N GLY A 4 13.379 1.653 -18.377 1.00 0.00 N ATOM 31 CA GLY A 4 13.850 2.607 -17.388 1.00 0.00 C ATOM 32 C GLY A 4 14.003 1.945 -16.017 1.00 0.00 C ATOM 33 O GLY A 4 14.605 0.879 -15.903 1.00 0.00 O ATOM 0 H GLY A 4 13.639 0.684 -18.193 1.00 0.00 H new ATOM 0 HA2 GLY A 4 14.807 3.022 -17.704 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.150 3.439 -17.318 1.00 0.00 H new ATOM 37 N SER A 5 13.447 2.605 -15.012 1.00 0.00 N ATOM 38 CA SER A 5 13.514 2.094 -13.653 1.00 0.00 C ATOM 39 C SER A 5 12.260 2.502 -12.878 1.00 0.00 C ATOM 40 O SER A 5 12.089 3.673 -12.540 1.00 0.00 O ATOM 41 CB SER A 5 14.769 2.597 -12.937 1.00 0.00 C ATOM 42 OG SER A 5 15.861 1.692 -13.072 1.00 0.00 O ATOM 0 H SER A 5 12.948 3.489 -15.111 1.00 0.00 H new ATOM 0 HA SER A 5 13.566 1.006 -13.699 1.00 0.00 H new ATOM 0 HB2 SER A 5 15.052 3.569 -13.341 1.00 0.00 H new ATOM 0 HB3 SER A 5 14.549 2.744 -11.880 1.00 0.00 H new ATOM 0 HG SER A 5 15.805 1.239 -13.939 1.00 0.00 H new ATOM 48 N SER A 6 11.416 1.515 -12.618 1.00 0.00 N ATOM 49 CA SER A 6 10.183 1.757 -11.889 1.00 0.00 C ATOM 50 C SER A 6 9.840 0.543 -11.022 1.00 0.00 C ATOM 51 O SER A 6 9.021 -0.288 -11.409 1.00 0.00 O ATOM 52 CB SER A 6 9.030 2.069 -12.845 1.00 0.00 C ATOM 53 OG SER A 6 9.341 3.147 -13.723 1.00 0.00 O ATOM 0 H SER A 6 11.562 0.545 -12.899 1.00 0.00 H new ATOM 0 HA SER A 6 10.331 2.624 -11.246 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.795 1.181 -13.431 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.138 2.316 -12.269 1.00 0.00 H new ATOM 0 HG SER A 6 8.580 3.314 -14.318 1.00 0.00 H new ATOM 59 N GLY A 7 10.486 0.480 -9.867 1.00 0.00 N ATOM 60 CA GLY A 7 10.260 -0.618 -8.942 1.00 0.00 C ATOM 61 C GLY A 7 9.533 -0.135 -7.685 1.00 0.00 C ATOM 62 O GLY A 7 10.167 0.312 -6.731 1.00 0.00 O ATOM 0 H GLY A 7 11.166 1.171 -9.550 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.672 -1.395 -9.431 1.00 0.00 H new ATOM 0 HA3 GLY A 7 11.214 -1.067 -8.665 1.00 0.00 H new ATOM 66 N GLY A 8 8.213 -0.244 -7.725 1.00 0.00 N ATOM 67 CA GLY A 8 7.394 0.176 -6.601 1.00 0.00 C ATOM 68 C GLY A 8 7.672 -0.686 -5.368 1.00 0.00 C ATOM 69 O GLY A 8 8.360 -1.701 -5.458 1.00 0.00 O ATOM 0 H GLY A 8 7.691 -0.617 -8.518 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.595 1.222 -6.371 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.340 0.106 -6.868 1.00 0.00 H new ATOM 73 N GLU A 9 7.121 -0.251 -4.244 1.00 0.00 N ATOM 74 CA GLU A 9 7.301 -0.970 -2.995 1.00 0.00 C ATOM 75 C GLU A 9 5.975 -1.585 -2.541 1.00 0.00 C ATOM 76 O GLU A 9 4.979 -0.879 -2.389 1.00 0.00 O ATOM 77 CB GLU A 9 7.880 -0.055 -1.914 1.00 0.00 C ATOM 78 CG GLU A 9 9.360 0.231 -2.172 1.00 0.00 C ATOM 79 CD GLU A 9 10.147 -1.070 -2.350 1.00 0.00 C ATOM 80 OE1 GLU A 9 10.429 -1.709 -1.314 1.00 0.00 O ATOM 81 OE2 GLU A 9 10.448 -1.395 -3.519 1.00 0.00 O ATOM 0 H GLU A 9 6.550 0.591 -4.173 1.00 0.00 H new ATOM 0 HA GLU A 9 8.015 -1.777 -3.162 1.00 0.00 H new ATOM 0 HB2 GLU A 9 7.324 0.882 -1.890 1.00 0.00 H new ATOM 0 HB3 GLU A 9 7.761 -0.521 -0.936 1.00 0.00 H new ATOM 0 HG2 GLU A 9 9.465 0.849 -3.064 1.00 0.00 H new ATOM 0 HG3 GLU A 9 9.775 0.800 -1.340 1.00 0.00 H new ATOM 88 N GLU A 10 6.006 -2.894 -2.337 1.00 0.00 N ATOM 89 CA GLU A 10 4.819 -3.611 -1.903 1.00 0.00 C ATOM 90 C GLU A 10 4.631 -3.462 -0.392 1.00 0.00 C ATOM 91 O GLU A 10 5.601 -3.491 0.364 1.00 0.00 O ATOM 92 CB GLU A 10 4.893 -5.086 -2.304 1.00 0.00 C ATOM 93 CG GLU A 10 4.638 -5.261 -3.802 1.00 0.00 C ATOM 94 CD GLU A 10 3.361 -6.065 -4.051 1.00 0.00 C ATOM 95 OE1 GLU A 10 2.321 -5.669 -3.482 1.00 0.00 O ATOM 96 OE2 GLU A 10 3.453 -7.058 -4.805 1.00 0.00 O ATOM 0 H GLU A 10 6.834 -3.476 -2.464 1.00 0.00 H new ATOM 0 HA GLU A 10 3.953 -3.176 -2.401 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.874 -5.487 -2.049 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.158 -5.658 -1.737 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.555 -4.283 -4.277 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.486 -5.768 -4.262 1.00 0.00 H new ATOM 103 N TYR A 11 3.376 -3.306 0.003 1.00 0.00 N ATOM 104 CA TYR A 11 3.049 -3.152 1.411 1.00 0.00 C ATOM 105 C TYR A 11 1.761 -3.902 1.759 1.00 0.00 C ATOM 106 O TYR A 11 0.857 -4.009 0.931 1.00 0.00 O ATOM 107 CB TYR A 11 2.828 -1.654 1.631 1.00 0.00 C ATOM 108 CG TYR A 11 4.093 -0.891 2.027 1.00 0.00 C ATOM 109 CD1 TYR A 11 4.427 -0.751 3.358 1.00 0.00 C ATOM 110 CD2 TYR A 11 4.901 -0.341 1.052 1.00 0.00 C ATOM 111 CE1 TYR A 11 5.618 -0.033 3.731 1.00 0.00 C ATOM 112 CE2 TYR A 11 6.092 0.378 1.424 1.00 0.00 C ATOM 113 CZ TYR A 11 6.392 0.497 2.745 1.00 0.00 C ATOM 114 OH TYR A 11 7.516 1.176 3.097 1.00 0.00 O ATOM 0 H TYR A 11 2.574 -3.283 -0.627 1.00 0.00 H new ATOM 0 HA TYR A 11 3.846 -3.553 2.037 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.424 -1.218 0.717 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.076 -1.518 2.408 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.795 -1.180 4.121 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.640 -0.450 0.010 1.00 0.00 H new ATOM 0 HE1 TYR A 11 5.891 0.082 4.770 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.732 0.813 0.671 1.00 0.00 H new ATOM 0 HH TYR A 11 7.281 2.097 3.334 1.00 0.00 H new ATOM 124 N ILE A 12 1.719 -4.402 2.985 1.00 0.00 N ATOM 125 CA ILE A 12 0.557 -5.139 3.453 1.00 0.00 C ATOM 126 C ILE A 12 -0.293 -4.230 4.343 1.00 0.00 C ATOM 127 O ILE A 12 0.185 -3.726 5.358 1.00 0.00 O ATOM 128 CB ILE A 12 0.986 -6.440 4.135 1.00 0.00 C ATOM 129 CG1 ILE A 12 1.885 -7.270 3.215 1.00 0.00 C ATOM 130 CG2 ILE A 12 -0.229 -7.233 4.617 1.00 0.00 C ATOM 131 CD1 ILE A 12 1.056 -8.225 2.354 1.00 0.00 C ATOM 0 H ILE A 12 2.471 -4.311 3.669 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.068 -5.438 2.612 1.00 0.00 H new ATOM 0 HB ILE A 12 1.574 -6.186 5.017 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.466 -6.607 2.573 1.00 0.00 H new ATOM 0 HG13 ILE A 12 2.597 -7.839 3.813 1.00 0.00 H new ATOM 0 HG21 ILE A 12 0.104 -8.153 5.098 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.794 -6.634 5.331 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.864 -7.478 3.766 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.719 -8.803 1.710 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.495 -8.902 2.998 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.362 -7.651 1.739 1.00 0.00 H new ATOM 143 N ALA A 13 -1.539 -4.049 3.930 1.00 0.00 N ATOM 144 CA ALA A 13 -2.460 -3.209 4.677 1.00 0.00 C ATOM 145 C ALA A 13 -2.773 -3.872 6.020 1.00 0.00 C ATOM 146 O ALA A 13 -3.525 -4.843 6.077 1.00 0.00 O ATOM 147 CB ALA A 13 -3.719 -2.963 3.842 1.00 0.00 C ATOM 0 H ALA A 13 -1.932 -4.470 3.088 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.011 -2.238 4.885 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.410 -2.333 4.402 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.447 -2.465 2.911 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.198 -3.916 3.617 1.00 0.00 H new ATOM 153 N LEU A 14 -2.178 -3.321 7.068 1.00 0.00 N ATOM 154 CA LEU A 14 -2.383 -3.846 8.407 1.00 0.00 C ATOM 155 C LEU A 14 -3.868 -3.751 8.766 1.00 0.00 C ATOM 156 O LEU A 14 -4.484 -4.746 9.143 1.00 0.00 O ATOM 157 CB LEU A 14 -1.463 -3.142 9.406 1.00 0.00 C ATOM 158 CG LEU A 14 0.038 -3.360 9.205 1.00 0.00 C ATOM 159 CD1 LEU A 14 0.852 -2.314 9.968 1.00 0.00 C ATOM 160 CD2 LEU A 14 0.440 -4.787 9.584 1.00 0.00 C ATOM 0 H LEU A 14 -1.554 -2.516 7.017 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.111 -4.901 8.448 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.663 -2.071 9.362 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.727 -3.475 10.410 1.00 0.00 H new ATOM 0 HG LEU A 14 0.262 -3.232 8.146 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.915 -2.492 9.808 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.593 -1.318 9.608 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.629 -2.385 11.033 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.512 -4.916 9.432 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.198 -4.967 10.631 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.103 -5.496 8.959 1.00 0.00 H new ATOM 172 N TYR A 15 -4.399 -2.544 8.635 1.00 0.00 N ATOM 173 CA TYR A 15 -5.800 -2.306 8.940 1.00 0.00 C ATOM 174 C TYR A 15 -6.548 -1.787 7.711 1.00 0.00 C ATOM 175 O TYR A 15 -5.950 -1.175 6.828 1.00 0.00 O ATOM 176 CB TYR A 15 -5.817 -1.229 10.026 1.00 0.00 C ATOM 177 CG TYR A 15 -4.912 -1.534 11.221 1.00 0.00 C ATOM 178 CD1 TYR A 15 -5.310 -2.453 12.171 1.00 0.00 C ATOM 179 CD2 TYR A 15 -3.697 -0.892 11.349 1.00 0.00 C ATOM 180 CE1 TYR A 15 -4.458 -2.741 13.296 1.00 0.00 C ATOM 181 CE2 TYR A 15 -2.845 -1.180 12.474 1.00 0.00 C ATOM 182 CZ TYR A 15 -3.268 -2.090 13.392 1.00 0.00 C ATOM 183 OH TYR A 15 -2.463 -2.362 14.454 1.00 0.00 O ATOM 0 H TYR A 15 -3.885 -1.721 8.322 1.00 0.00 H new ATOM 0 HA TYR A 15 -6.286 -3.228 9.258 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.512 -0.279 9.586 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.840 -1.102 10.381 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -6.260 -2.956 12.071 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -3.385 -0.174 10.605 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -4.757 -3.458 14.046 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.892 -0.685 12.586 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.646 -1.825 14.391 1.00 0.00 H new ATOM 193 N PRO A 16 -7.881 -2.057 7.694 1.00 0.00 N ATOM 194 CA PRO A 16 -8.718 -1.624 6.588 1.00 0.00 C ATOM 195 C PRO A 16 -8.989 -0.120 6.661 1.00 0.00 C ATOM 196 O PRO A 16 -9.500 0.374 7.665 1.00 0.00 O ATOM 197 CB PRO A 16 -9.982 -2.461 6.700 1.00 0.00 C ATOM 198 CG PRO A 16 -10.004 -2.995 8.123 1.00 0.00 C ATOM 199 CD PRO A 16 -8.624 -2.779 8.723 1.00 0.00 C ATOM 0 HA PRO A 16 -8.243 -1.772 5.618 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -10.868 -1.860 6.495 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -9.976 -3.277 5.977 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -10.762 -2.479 8.713 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -10.262 -4.054 8.129 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -8.680 -2.205 9.648 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -8.145 -3.727 8.965 1.00 0.00 H new ATOM 207 N TYR A 17 -8.633 0.566 5.585 1.00 0.00 N ATOM 208 CA TYR A 17 -8.832 2.003 5.514 1.00 0.00 C ATOM 209 C TYR A 17 -9.855 2.364 4.436 1.00 0.00 C ATOM 210 O TYR A 17 -9.655 2.063 3.260 1.00 0.00 O ATOM 211 CB TYR A 17 -7.475 2.598 5.132 1.00 0.00 C ATOM 212 CG TYR A 17 -7.459 4.127 5.074 1.00 0.00 C ATOM 213 CD1 TYR A 17 -7.146 4.857 6.202 1.00 0.00 C ATOM 214 CD2 TYR A 17 -7.758 4.776 3.893 1.00 0.00 C ATOM 215 CE1 TYR A 17 -7.131 6.296 6.148 1.00 0.00 C ATOM 216 CE2 TYR A 17 -7.744 6.214 3.839 1.00 0.00 C ATOM 217 CZ TYR A 17 -7.431 6.904 4.969 1.00 0.00 C ATOM 218 OH TYR A 17 -7.417 8.263 4.917 1.00 0.00 O ATOM 0 H TYR A 17 -8.208 0.153 4.755 1.00 0.00 H new ATOM 0 HA TYR A 17 -9.204 2.385 6.464 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.728 2.264 5.852 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -7.178 2.205 4.160 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -6.912 4.349 7.126 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.002 4.205 3.010 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -6.887 6.879 7.024 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -7.977 6.734 2.922 1.00 0.00 H new ATOM 0 HH TYR A 17 -6.497 8.585 5.016 1.00 0.00 H new ATOM 228 N SER A 18 -10.930 3.003 4.874 1.00 0.00 N ATOM 229 CA SER A 18 -11.985 3.407 3.961 1.00 0.00 C ATOM 230 C SER A 18 -12.200 4.920 4.047 1.00 0.00 C ATOM 231 O SER A 18 -12.416 5.459 5.131 1.00 0.00 O ATOM 232 CB SER A 18 -13.290 2.668 4.265 1.00 0.00 C ATOM 233 OG SER A 18 -13.057 1.331 4.699 1.00 0.00 O ATOM 0 H SER A 18 -11.093 3.251 5.850 1.00 0.00 H new ATOM 0 HA SER A 18 -11.679 3.146 2.948 1.00 0.00 H new ATOM 0 HB2 SER A 18 -13.842 3.208 5.034 1.00 0.00 H new ATOM 0 HB3 SER A 18 -13.916 2.656 3.373 1.00 0.00 H new ATOM 0 HG SER A 18 -13.914 0.893 4.885 1.00 0.00 H new ATOM 239 N SER A 19 -12.133 5.561 2.889 1.00 0.00 N ATOM 240 CA SER A 19 -12.317 7.000 2.819 1.00 0.00 C ATOM 241 C SER A 19 -13.551 7.330 1.976 1.00 0.00 C ATOM 242 O SER A 19 -13.856 6.626 1.015 1.00 0.00 O ATOM 243 CB SER A 19 -11.079 7.687 2.239 1.00 0.00 C ATOM 244 OG SER A 19 -10.275 8.284 3.253 1.00 0.00 O ATOM 0 H SER A 19 -11.954 5.110 1.992 1.00 0.00 H new ATOM 0 HA SER A 19 -12.466 7.375 3.832 1.00 0.00 H new ATOM 0 HB2 SER A 19 -10.485 6.958 1.688 1.00 0.00 H new ATOM 0 HB3 SER A 19 -11.389 8.451 1.526 1.00 0.00 H new ATOM 0 HG SER A 19 -9.533 7.684 3.478 1.00 0.00 H new ATOM 250 N VAL A 20 -14.227 8.400 2.367 1.00 0.00 N ATOM 251 CA VAL A 20 -15.420 8.831 1.660 1.00 0.00 C ATOM 252 C VAL A 20 -15.014 9.687 0.458 1.00 0.00 C ATOM 253 O VAL A 20 -15.822 9.930 -0.437 1.00 0.00 O ATOM 254 CB VAL A 20 -16.364 9.558 2.620 1.00 0.00 C ATOM 255 CG1 VAL A 20 -17.067 8.568 3.552 1.00 0.00 C ATOM 256 CG2 VAL A 20 -15.617 10.627 3.419 1.00 0.00 C ATOM 0 H VAL A 20 -13.971 8.981 3.165 1.00 0.00 H new ATOM 0 HA VAL A 20 -15.968 7.970 1.276 1.00 0.00 H new ATOM 0 HB VAL A 20 -17.128 10.058 2.024 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -17.732 9.110 4.224 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -17.648 7.860 2.960 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -16.323 8.027 4.137 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -16.311 11.128 4.093 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -14.822 10.158 3.999 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -15.185 11.357 2.735 1.00 0.00 H new ATOM 266 N GLU A 21 -13.763 10.122 0.478 1.00 0.00 N ATOM 267 CA GLU A 21 -13.240 10.945 -0.599 1.00 0.00 C ATOM 268 C GLU A 21 -12.517 10.076 -1.630 1.00 0.00 C ATOM 269 O GLU A 21 -11.806 9.140 -1.268 1.00 0.00 O ATOM 270 CB GLU A 21 -12.314 12.035 -0.055 1.00 0.00 C ATOM 271 CG GLU A 21 -12.950 12.750 1.139 1.00 0.00 C ATOM 272 CD GLU A 21 -11.992 12.787 2.331 1.00 0.00 C ATOM 273 OE1 GLU A 21 -11.798 11.710 2.936 1.00 0.00 O ATOM 274 OE2 GLU A 21 -11.475 13.890 2.610 1.00 0.00 O ATOM 0 H GLU A 21 -13.096 9.920 1.223 1.00 0.00 H new ATOM 0 HA GLU A 21 -14.078 11.438 -1.093 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -11.364 11.593 0.245 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -12.095 12.757 -0.842 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -13.222 13.767 0.855 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -13.871 12.241 1.424 1.00 0.00 H new ATOM 281 N PRO A 22 -12.730 10.426 -2.927 1.00 0.00 N ATOM 282 CA PRO A 22 -12.107 9.688 -4.012 1.00 0.00 C ATOM 283 C PRO A 22 -10.620 10.032 -4.127 1.00 0.00 C ATOM 284 O PRO A 22 -9.923 9.507 -4.994 1.00 0.00 O ATOM 285 CB PRO A 22 -12.901 10.066 -5.252 1.00 0.00 C ATOM 286 CG PRO A 22 -13.637 11.349 -4.900 1.00 0.00 C ATOM 287 CD PRO A 22 -13.565 11.529 -3.392 1.00 0.00 C ATOM 0 HA PRO A 22 -12.129 8.610 -3.854 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -12.242 10.216 -6.107 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -13.601 9.276 -5.524 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -13.184 12.200 -5.408 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -14.675 11.296 -5.229 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -13.130 12.493 -3.129 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -14.557 11.493 -2.941 1.00 0.00 H new ATOM 295 N GLY A 23 -10.179 10.910 -3.239 1.00 0.00 N ATOM 296 CA GLY A 23 -8.788 11.330 -3.230 1.00 0.00 C ATOM 297 C GLY A 23 -7.912 10.310 -2.500 1.00 0.00 C ATOM 298 O GLY A 23 -6.840 9.949 -2.983 1.00 0.00 O ATOM 0 H GLY A 23 -10.760 11.342 -2.521 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.435 11.452 -4.254 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.701 12.302 -2.745 1.00 0.00 H new ATOM 302 N ASP A 24 -8.401 9.874 -1.348 1.00 0.00 N ATOM 303 CA ASP A 24 -7.676 8.903 -0.547 1.00 0.00 C ATOM 304 C ASP A 24 -7.963 7.496 -1.077 1.00 0.00 C ATOM 305 O ASP A 24 -9.116 7.141 -1.313 1.00 0.00 O ATOM 306 CB ASP A 24 -8.118 8.956 0.916 1.00 0.00 C ATOM 307 CG ASP A 24 -7.050 9.445 1.897 1.00 0.00 C ATOM 308 OD1 ASP A 24 -6.272 8.585 2.363 1.00 0.00 O ATOM 309 OD2 ASP A 24 -7.037 10.667 2.158 1.00 0.00 O ATOM 0 H ASP A 24 -9.291 10.176 -0.951 1.00 0.00 H new ATOM 0 HA ASP A 24 -6.614 9.138 -0.611 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -8.987 9.609 0.994 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -8.439 7.960 1.219 1.00 0.00 H new ATOM 314 N LEU A 25 -6.893 6.733 -1.248 1.00 0.00 N ATOM 315 CA LEU A 25 -7.015 5.374 -1.745 1.00 0.00 C ATOM 316 C LEU A 25 -7.717 4.512 -0.694 1.00 0.00 C ATOM 317 O LEU A 25 -7.376 4.566 0.487 1.00 0.00 O ATOM 318 CB LEU A 25 -5.648 4.834 -2.169 1.00 0.00 C ATOM 319 CG LEU A 25 -5.641 3.430 -2.779 1.00 0.00 C ATOM 320 CD1 LEU A 25 -6.038 3.473 -4.256 1.00 0.00 C ATOM 321 CD2 LEU A 25 -4.288 2.748 -2.569 1.00 0.00 C ATOM 0 H LEU A 25 -5.938 7.031 -1.051 1.00 0.00 H new ATOM 0 HA LEU A 25 -7.634 5.351 -2.642 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.215 5.525 -2.892 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.993 4.833 -1.297 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.388 2.828 -2.262 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.025 2.463 -4.666 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -7.040 3.891 -4.351 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.332 4.096 -4.805 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -4.310 1.752 -3.012 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.505 3.339 -3.044 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.084 2.666 -1.501 1.00 0.00 H new ATOM 333 N THR A 26 -8.685 3.737 -1.161 1.00 0.00 N ATOM 334 CA THR A 26 -9.438 2.865 -0.275 1.00 0.00 C ATOM 335 C THR A 26 -8.916 1.430 -0.369 1.00 0.00 C ATOM 336 O THR A 26 -8.523 0.978 -1.443 1.00 0.00 O ATOM 337 CB THR A 26 -10.920 2.997 -0.631 1.00 0.00 C ATOM 338 OG1 THR A 26 -10.956 2.817 -2.044 1.00 0.00 O ATOM 339 CG2 THR A 26 -11.449 4.418 -0.422 1.00 0.00 C ATOM 0 H THR A 26 -8.965 3.695 -2.141 1.00 0.00 H new ATOM 0 HA THR A 26 -9.312 3.156 0.768 1.00 0.00 H new ATOM 0 HB THR A 26 -11.501 2.301 -0.026 1.00 0.00 H new ATOM 0 HG1 THR A 26 -11.881 2.886 -2.359 1.00 0.00 H new ATOM 0 HG21 THR A 26 -12.505 4.456 -0.689 1.00 0.00 H new ATOM 0 HG22 THR A 26 -11.329 4.701 0.624 1.00 0.00 H new ATOM 0 HG23 THR A 26 -10.890 5.111 -1.051 1.00 0.00 H new ATOM 347 N PHE A 27 -8.929 0.754 0.770 1.00 0.00 N ATOM 348 CA PHE A 27 -8.462 -0.621 0.830 1.00 0.00 C ATOM 349 C PHE A 27 -8.807 -1.259 2.177 1.00 0.00 C ATOM 350 O PHE A 27 -9.227 -0.570 3.105 1.00 0.00 O ATOM 351 CB PHE A 27 -6.941 -0.584 0.671 1.00 0.00 C ATOM 352 CG PHE A 27 -6.225 0.254 1.732 1.00 0.00 C ATOM 353 CD1 PHE A 27 -6.097 1.598 1.566 1.00 0.00 C ATOM 354 CD2 PHE A 27 -5.715 -0.346 2.841 1.00 0.00 C ATOM 355 CE1 PHE A 27 -5.432 2.375 2.551 1.00 0.00 C ATOM 356 CE2 PHE A 27 -5.050 0.431 3.827 1.00 0.00 C ATOM 357 CZ PHE A 27 -4.923 1.775 3.661 1.00 0.00 C ATOM 0 H PHE A 27 -9.256 1.133 1.659 1.00 0.00 H new ATOM 0 HA PHE A 27 -8.939 -1.210 0.047 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -6.557 -1.604 0.708 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -6.698 -0.188 -0.315 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -6.501 2.074 0.685 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -5.816 -1.413 2.972 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -5.330 3.442 2.419 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -4.646 -0.045 4.708 1.00 0.00 H new ATOM 0 HZ PHE A 27 -4.418 2.366 4.411 1.00 0.00 H new ATOM 367 N THR A 28 -8.615 -2.568 2.242 1.00 0.00 N ATOM 368 CA THR A 28 -8.900 -3.307 3.460 1.00 0.00 C ATOM 369 C THR A 28 -7.620 -3.933 4.016 1.00 0.00 C ATOM 370 O THR A 28 -6.549 -3.792 3.427 1.00 0.00 O ATOM 371 CB THR A 28 -9.992 -4.333 3.147 1.00 0.00 C ATOM 372 OG1 THR A 28 -9.582 -4.908 1.909 1.00 0.00 O ATOM 373 CG2 THR A 28 -11.336 -3.677 2.826 1.00 0.00 C ATOM 0 H THR A 28 -8.265 -3.136 1.470 1.00 0.00 H new ATOM 0 HA THR A 28 -9.269 -2.647 4.245 1.00 0.00 H new ATOM 0 HB THR A 28 -10.111 -5.008 3.995 1.00 0.00 H new ATOM 0 HG1 THR A 28 -9.894 -5.836 1.860 1.00 0.00 H new ATOM 0 HG21 THR A 28 -12.075 -4.449 2.611 1.00 0.00 H new ATOM 0 HG22 THR A 28 -11.666 -3.086 3.680 1.00 0.00 H new ATOM 0 HG23 THR A 28 -11.226 -3.028 1.957 1.00 0.00 H new ATOM 381 N GLU A 29 -7.772 -4.612 5.144 1.00 0.00 N ATOM 382 CA GLU A 29 -6.642 -5.261 5.786 1.00 0.00 C ATOM 383 C GLU A 29 -6.246 -6.522 5.016 1.00 0.00 C ATOM 384 O GLU A 29 -7.105 -7.312 4.627 1.00 0.00 O ATOM 385 CB GLU A 29 -6.954 -5.586 7.248 1.00 0.00 C ATOM 386 CG GLU A 29 -6.071 -6.727 7.756 1.00 0.00 C ATOM 387 CD GLU A 29 -6.826 -8.058 7.732 1.00 0.00 C ATOM 388 OE1 GLU A 29 -7.985 -8.061 8.199 1.00 0.00 O ATOM 389 OE2 GLU A 29 -6.228 -9.041 7.246 1.00 0.00 O ATOM 0 H GLU A 29 -8.662 -4.727 5.630 1.00 0.00 H new ATOM 0 HA GLU A 29 -5.798 -4.572 5.774 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -6.798 -4.699 7.863 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -8.004 -5.862 7.347 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -5.176 -6.801 7.138 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -5.740 -6.511 8.772 1.00 0.00 H new ATOM 396 N GLY A 30 -4.944 -6.672 4.819 1.00 0.00 N ATOM 397 CA GLY A 30 -4.424 -7.824 4.102 1.00 0.00 C ATOM 398 C GLY A 30 -4.210 -7.499 2.622 1.00 0.00 C ATOM 399 O GLY A 30 -3.437 -8.171 1.941 1.00 0.00 O ATOM 0 H GLY A 30 -4.234 -6.015 5.143 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.481 -8.139 4.549 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -5.117 -8.660 4.198 1.00 0.00 H new ATOM 403 N GLU A 31 -4.908 -6.468 2.169 1.00 0.00 N ATOM 404 CA GLU A 31 -4.804 -6.045 0.783 1.00 0.00 C ATOM 405 C GLU A 31 -3.377 -5.589 0.473 1.00 0.00 C ATOM 406 O GLU A 31 -2.729 -4.957 1.305 1.00 0.00 O ATOM 407 CB GLU A 31 -5.813 -4.939 0.470 1.00 0.00 C ATOM 408 CG GLU A 31 -7.217 -5.517 0.275 1.00 0.00 C ATOM 409 CD GLU A 31 -7.475 -6.669 1.248 1.00 0.00 C ATOM 410 OE1 GLU A 31 -7.562 -6.379 2.460 1.00 0.00 O ATOM 411 OE2 GLU A 31 -7.581 -7.813 0.757 1.00 0.00 O ATOM 0 H GLU A 31 -5.548 -5.913 2.737 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.039 -6.897 0.145 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.825 -4.212 1.282 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -5.507 -4.406 -0.430 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.961 -4.735 0.427 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.330 -5.870 -0.750 1.00 0.00 H new ATOM 418 N GLU A 32 -2.929 -5.927 -0.727 1.00 0.00 N ATOM 419 CA GLU A 32 -1.590 -5.560 -1.158 1.00 0.00 C ATOM 420 C GLU A 32 -1.634 -4.280 -1.995 1.00 0.00 C ATOM 421 O GLU A 32 -2.134 -4.286 -3.118 1.00 0.00 O ATOM 422 CB GLU A 32 -0.932 -6.702 -1.936 1.00 0.00 C ATOM 423 CG GLU A 32 0.123 -7.409 -1.083 1.00 0.00 C ATOM 424 CD GLU A 32 0.724 -8.601 -1.831 1.00 0.00 C ATOM 425 OE1 GLU A 32 1.021 -8.425 -3.032 1.00 0.00 O ATOM 426 OE2 GLU A 32 0.871 -9.661 -1.185 1.00 0.00 O ATOM 0 H GLU A 32 -3.469 -6.451 -1.415 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.983 -5.371 -0.272 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.691 -7.418 -2.249 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -0.470 -6.311 -2.842 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.913 -6.706 -0.818 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.327 -7.750 -0.150 1.00 0.00 H new ATOM 433 N ILE A 33 -1.104 -3.213 -1.414 1.00 0.00 N ATOM 434 CA ILE A 33 -1.076 -1.929 -2.093 1.00 0.00 C ATOM 435 C ILE A 33 0.321 -1.691 -2.669 1.00 0.00 C ATOM 436 O ILE A 33 1.322 -1.904 -1.986 1.00 0.00 O ATOM 437 CB ILE A 33 -1.552 -0.817 -1.155 1.00 0.00 C ATOM 438 CG1 ILE A 33 -2.990 -1.067 -0.694 1.00 0.00 C ATOM 439 CG2 ILE A 33 -1.389 0.557 -1.807 1.00 0.00 C ATOM 440 CD1 ILE A 33 -3.042 -1.361 0.806 1.00 0.00 C ATOM 0 H ILE A 33 -0.691 -3.212 -0.481 1.00 0.00 H new ATOM 0 HA ILE A 33 -1.771 -1.927 -2.932 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.923 -0.827 -0.265 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.604 -0.195 -0.919 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -3.412 -1.906 -1.247 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.734 1.329 -1.120 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.338 0.725 -2.043 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -1.978 0.597 -2.723 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -4.075 -1.535 1.107 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -2.446 -2.248 1.024 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.642 -0.510 1.358 1.00 0.00 H new ATOM 452 N LEU A 34 0.344 -1.253 -3.919 1.00 0.00 N ATOM 453 CA LEU A 34 1.602 -0.984 -4.594 1.00 0.00 C ATOM 454 C LEU A 34 1.932 0.505 -4.475 1.00 0.00 C ATOM 455 O LEU A 34 1.349 1.332 -5.176 1.00 0.00 O ATOM 456 CB LEU A 34 1.554 -1.490 -6.038 1.00 0.00 C ATOM 457 CG LEU A 34 2.871 -1.430 -6.814 1.00 0.00 C ATOM 458 CD1 LEU A 34 4.027 -1.980 -5.976 1.00 0.00 C ATOM 459 CD2 LEU A 34 2.748 -2.146 -8.160 1.00 0.00 C ATOM 0 H LEU A 34 -0.488 -1.078 -4.482 1.00 0.00 H new ATOM 0 HA LEU A 34 2.415 -1.530 -4.116 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.208 -2.523 -6.029 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.809 -0.909 -6.581 1.00 0.00 H new ATOM 0 HG LEU A 34 3.095 -0.384 -7.025 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.951 -1.926 -6.551 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.130 -1.389 -5.066 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.824 -3.018 -5.713 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.698 -2.088 -8.691 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.488 -3.191 -7.994 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.970 -1.669 -8.756 1.00 0.00 H new ATOM 471 N VAL A 35 2.864 0.803 -3.582 1.00 0.00 N ATOM 472 CA VAL A 35 3.278 2.178 -3.363 1.00 0.00 C ATOM 473 C VAL A 35 4.340 2.558 -4.396 1.00 0.00 C ATOM 474 O VAL A 35 5.289 1.809 -4.621 1.00 0.00 O ATOM 475 CB VAL A 35 3.757 2.356 -1.920 1.00 0.00 C ATOM 476 CG1 VAL A 35 3.979 3.835 -1.595 1.00 0.00 C ATOM 477 CG2 VAL A 35 2.777 1.718 -0.934 1.00 0.00 C ATOM 0 H VAL A 35 3.344 0.115 -3.002 1.00 0.00 H new ATOM 0 HA VAL A 35 2.436 2.856 -3.499 1.00 0.00 H new ATOM 0 HB VAL A 35 4.714 1.844 -1.819 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.319 3.934 -0.564 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.733 4.246 -2.267 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.044 4.380 -1.722 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.141 1.859 0.084 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.799 2.188 -1.038 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.691 0.652 -1.144 1.00 0.00 H new ATOM 487 N THR A 36 4.144 3.722 -4.999 1.00 0.00 N ATOM 488 CA THR A 36 5.073 4.210 -6.004 1.00 0.00 C ATOM 489 C THR A 36 5.640 5.570 -5.590 1.00 0.00 C ATOM 490 O THR A 36 6.826 5.835 -5.779 1.00 0.00 O ATOM 491 CB THR A 36 4.343 4.240 -7.348 1.00 0.00 C ATOM 492 OG1 THR A 36 3.341 5.238 -7.177 1.00 0.00 O ATOM 493 CG2 THR A 36 3.550 2.958 -7.612 1.00 0.00 C ATOM 0 H THR A 36 3.355 4.341 -4.811 1.00 0.00 H new ATOM 0 HA THR A 36 5.934 3.549 -6.101 1.00 0.00 H new ATOM 0 HB THR A 36 5.066 4.392 -8.150 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.821 5.324 -8.003 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.051 3.031 -8.578 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.229 2.105 -7.618 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.805 2.823 -6.828 1.00 0.00 H new ATOM 501 N GLN A 37 4.765 6.395 -5.033 1.00 0.00 N ATOM 502 CA GLN A 37 5.164 7.720 -4.591 1.00 0.00 C ATOM 503 C GLN A 37 4.956 7.861 -3.082 1.00 0.00 C ATOM 504 O GLN A 37 3.885 7.544 -2.567 1.00 0.00 O ATOM 505 CB GLN A 37 4.400 8.805 -5.353 1.00 0.00 C ATOM 506 CG GLN A 37 5.364 9.805 -5.997 1.00 0.00 C ATOM 507 CD GLN A 37 6.470 10.207 -5.019 1.00 0.00 C ATOM 508 OE1 GLN A 37 7.580 9.703 -5.056 1.00 0.00 O ATOM 509 NE2 GLN A 37 6.106 11.141 -4.145 1.00 0.00 N ATOM 0 H GLN A 37 3.782 6.171 -4.878 1.00 0.00 H new ATOM 0 HA GLN A 37 6.225 7.849 -4.806 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.779 8.346 -6.122 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.729 9.328 -4.672 1.00 0.00 H new ATOM 0 HG2 GLN A 37 5.806 9.365 -6.891 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.815 10.691 -6.316 1.00 0.00 H new ATOM 0 HE21 GLN A 37 5.160 11.521 -4.169 1.00 0.00 H new ATOM 0 HE22 GLN A 37 6.773 11.477 -3.451 1.00 0.00 H new ATOM 518 N LYS A 38 5.998 8.337 -2.415 1.00 0.00 N ATOM 519 CA LYS A 38 5.943 8.524 -0.975 1.00 0.00 C ATOM 520 C LYS A 38 6.109 10.010 -0.652 1.00 0.00 C ATOM 521 O LYS A 38 7.220 10.536 -0.685 1.00 0.00 O ATOM 522 CB LYS A 38 6.967 7.625 -0.279 1.00 0.00 C ATOM 523 CG LYS A 38 6.827 6.174 -0.742 1.00 0.00 C ATOM 524 CD LYS A 38 7.717 5.245 0.086 1.00 0.00 C ATOM 525 CE LYS A 38 7.521 3.785 -0.326 1.00 0.00 C ATOM 526 NZ LYS A 38 8.639 3.335 -1.186 1.00 0.00 N ATOM 0 H LYS A 38 6.885 8.599 -2.845 1.00 0.00 H new ATOM 0 HA LYS A 38 4.971 8.220 -0.588 1.00 0.00 H new ATOM 0 HB2 LYS A 38 7.974 7.983 -0.492 1.00 0.00 H new ATOM 0 HB3 LYS A 38 6.830 7.681 0.801 1.00 0.00 H new ATOM 0 HG2 LYS A 38 5.787 5.860 -0.655 1.00 0.00 H new ATOM 0 HG3 LYS A 38 7.096 6.097 -1.795 1.00 0.00 H new ATOM 0 HD2 LYS A 38 8.762 5.526 -0.044 1.00 0.00 H new ATOM 0 HD3 LYS A 38 7.485 5.362 1.145 1.00 0.00 H new ATOM 0 HE2 LYS A 38 7.461 3.155 0.562 1.00 0.00 H new ATOM 0 HE3 LYS A 38 6.577 3.675 -0.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 8.262 2.793 -1.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 9.160 4.163 -1.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 9.282 2.733 -0.633 1.00 0.00 H new ATOM 540 N ASP A 39 4.986 10.645 -0.346 1.00 0.00 N ATOM 541 CA ASP A 39 4.993 12.060 -0.016 1.00 0.00 C ATOM 542 C ASP A 39 4.870 12.227 1.500 1.00 0.00 C ATOM 543 O ASP A 39 3.791 12.044 2.062 1.00 0.00 O ATOM 544 CB ASP A 39 3.813 12.783 -0.669 1.00 0.00 C ATOM 545 CG ASP A 39 3.992 13.102 -2.155 1.00 0.00 C ATOM 546 OD1 ASP A 39 4.834 13.977 -2.450 1.00 0.00 O ATOM 547 OD2 ASP A 39 3.282 12.463 -2.961 1.00 0.00 O ATOM 0 H ASP A 39 4.066 10.205 -0.320 1.00 0.00 H new ATOM 0 HA ASP A 39 5.926 12.487 -0.383 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.920 12.170 -0.549 1.00 0.00 H new ATOM 0 HB3 ASP A 39 3.635 13.715 -0.132 1.00 0.00 H new ATOM 552 N GLY A 40 5.990 12.572 2.118 1.00 0.00 N ATOM 553 CA GLY A 40 6.021 12.765 3.558 1.00 0.00 C ATOM 554 C GLY A 40 5.624 11.483 4.292 1.00 0.00 C ATOM 555 O GLY A 40 6.295 10.459 4.167 1.00 0.00 O ATOM 0 H GLY A 40 6.883 12.723 1.648 1.00 0.00 H new ATOM 0 HA2 GLY A 40 7.021 13.070 3.866 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.342 13.572 3.835 1.00 0.00 H new ATOM 559 N GLU A 41 4.536 11.580 5.041 1.00 0.00 N ATOM 560 CA GLU A 41 4.042 10.441 5.796 1.00 0.00 C ATOM 561 C GLU A 41 3.011 9.666 4.973 1.00 0.00 C ATOM 562 O GLU A 41 2.989 8.436 4.997 1.00 0.00 O ATOM 563 CB GLU A 41 3.453 10.884 7.136 1.00 0.00 C ATOM 564 CG GLU A 41 2.659 9.750 7.788 1.00 0.00 C ATOM 565 CD GLU A 41 2.236 10.124 9.210 1.00 0.00 C ATOM 566 OE1 GLU A 41 3.149 10.293 10.047 1.00 0.00 O ATOM 567 OE2 GLU A 41 1.010 10.232 9.428 1.00 0.00 O ATOM 0 H GLU A 41 3.982 12.431 5.141 1.00 0.00 H new ATOM 0 HA GLU A 41 4.882 9.779 6.008 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.255 11.201 7.803 1.00 0.00 H new ATOM 0 HB3 GLU A 41 2.804 11.747 6.985 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.776 9.528 7.189 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.264 8.844 7.811 1.00 0.00 H new ATOM 574 N TRP A 42 2.181 10.417 4.264 1.00 0.00 N ATOM 575 CA TRP A 42 1.150 9.816 3.435 1.00 0.00 C ATOM 576 C TRP A 42 1.757 9.528 2.060 1.00 0.00 C ATOM 577 O TRP A 42 2.120 10.451 1.332 1.00 0.00 O ATOM 578 CB TRP A 42 -0.088 10.712 3.365 1.00 0.00 C ATOM 579 CG TRP A 42 -0.856 10.816 4.685 1.00 0.00 C ATOM 580 CD1 TRP A 42 -0.475 11.428 5.815 1.00 0.00 C ATOM 581 CD2 TRP A 42 -2.159 10.264 4.967 1.00 0.00 C ATOM 582 NE1 TRP A 42 -1.434 11.312 6.800 1.00 0.00 N ATOM 583 CE2 TRP A 42 -2.490 10.581 6.269 1.00 0.00 C ATOM 584 CE3 TRP A 42 -3.029 9.521 4.150 1.00 0.00 C ATOM 585 CZ2 TRP A 42 -3.696 10.197 6.869 1.00 0.00 C ATOM 586 CZ3 TRP A 42 -4.230 9.145 4.764 1.00 0.00 C ATOM 587 CH2 TRP A 42 -4.578 9.456 6.073 1.00 0.00 C ATOM 0 H TRP A 42 2.202 11.437 4.247 1.00 0.00 H new ATOM 0 HA TRP A 42 0.806 8.877 3.868 1.00 0.00 H new ATOM 0 HB2 TRP A 42 0.216 11.711 3.054 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -0.758 10.329 2.596 1.00 0.00 H new ATOM 0 HD1 TRP A 42 0.464 11.947 5.939 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -1.378 11.693 7.745 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -2.790 9.261 3.129 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -3.933 10.458 7.890 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -4.935 8.573 4.179 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -5.525 9.127 6.475 1.00 0.00 H new ATOM 598 N TRP A 43 1.849 8.244 1.747 1.00 0.00 N ATOM 599 CA TRP A 43 2.406 7.822 0.473 1.00 0.00 C ATOM 600 C TRP A 43 1.243 7.471 -0.458 1.00 0.00 C ATOM 601 O TRP A 43 0.145 7.163 0.003 1.00 0.00 O ATOM 602 CB TRP A 43 3.392 6.668 0.660 1.00 0.00 C ATOM 603 CG TRP A 43 4.385 6.877 1.805 1.00 0.00 C ATOM 604 CD1 TRP A 43 4.859 8.035 2.285 1.00 0.00 C ATOM 605 CD2 TRP A 43 5.010 5.847 2.600 1.00 0.00 C ATOM 606 NE1 TRP A 43 5.740 7.827 3.326 1.00 0.00 N ATOM 607 CE2 TRP A 43 5.835 6.455 3.524 1.00 0.00 C ATOM 608 CE3 TRP A 43 4.882 4.448 2.540 1.00 0.00 C ATOM 609 CZ2 TRP A 43 6.597 5.742 4.458 1.00 0.00 C ATOM 610 CZ3 TRP A 43 5.650 3.750 3.480 1.00 0.00 C ATOM 611 CH2 TRP A 43 6.486 4.347 4.416 1.00 0.00 C ATOM 0 H TRP A 43 1.547 7.482 2.354 1.00 0.00 H new ATOM 0 HA TRP A 43 2.985 8.627 0.020 1.00 0.00 H new ATOM 0 HB2 TRP A 43 2.832 5.751 0.842 1.00 0.00 H new ATOM 0 HB3 TRP A 43 3.947 6.524 -0.267 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.586 9.008 1.905 1.00 0.00 H new ATOM 0 HE1 TRP A 43 6.232 8.548 3.854 1.00 0.00 H new ATOM 0 HE3 TRP A 43 4.242 3.951 1.826 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 7.236 6.241 5.172 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 5.588 2.672 3.477 1.00 0.00 H new ATOM 0 HH2 TRP A 43 7.048 3.737 5.108 1.00 0.00 H new ATOM 622 N THR A 44 1.524 7.529 -1.752 1.00 0.00 N ATOM 623 CA THR A 44 0.516 7.220 -2.751 1.00 0.00 C ATOM 624 C THR A 44 0.587 5.743 -3.142 1.00 0.00 C ATOM 625 O THR A 44 1.584 5.293 -3.704 1.00 0.00 O ATOM 626 CB THR A 44 0.715 8.172 -3.933 1.00 0.00 C ATOM 627 OG1 THR A 44 0.504 9.466 -3.375 1.00 0.00 O ATOM 628 CG2 THR A 44 -0.387 8.036 -4.986 1.00 0.00 C ATOM 0 H THR A 44 2.436 7.785 -2.131 1.00 0.00 H new ATOM 0 HA THR A 44 -0.489 7.371 -2.358 1.00 0.00 H new ATOM 0 HB THR A 44 1.684 7.981 -4.395 1.00 0.00 H new ATOM 0 HG1 THR A 44 0.615 10.145 -4.073 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.198 8.733 -5.802 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.396 7.017 -5.374 1.00 0.00 H new ATOM 0 HG23 THR A 44 -1.353 8.261 -4.533 1.00 0.00 H new ATOM 636 N GLY A 45 -0.484 5.029 -2.829 1.00 0.00 N ATOM 637 CA GLY A 45 -0.556 3.611 -3.141 1.00 0.00 C ATOM 638 C GLY A 45 -1.340 3.373 -4.433 1.00 0.00 C ATOM 639 O GLY A 45 -2.108 4.232 -4.865 1.00 0.00 O ATOM 0 H GLY A 45 -1.309 5.405 -2.363 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.451 3.206 -3.242 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -1.033 3.078 -2.319 1.00 0.00 H new ATOM 643 N SER A 46 -1.120 2.203 -5.014 1.00 0.00 N ATOM 644 CA SER A 46 -1.796 1.841 -6.248 1.00 0.00 C ATOM 645 C SER A 46 -2.277 0.390 -6.175 1.00 0.00 C ATOM 646 O SER A 46 -1.583 -0.471 -5.636 1.00 0.00 O ATOM 647 CB SER A 46 -0.879 2.036 -7.456 1.00 0.00 C ATOM 648 OG SER A 46 -1.580 2.566 -8.579 1.00 0.00 O ATOM 0 H SER A 46 -0.483 1.493 -4.653 1.00 0.00 H new ATOM 0 HA SER A 46 -2.658 2.497 -6.371 1.00 0.00 H new ATOM 0 HB2 SER A 46 -0.064 2.708 -7.188 1.00 0.00 H new ATOM 0 HB3 SER A 46 -0.429 1.081 -7.727 1.00 0.00 H new ATOM 0 HG SER A 46 -2.375 3.049 -8.270 1.00 0.00 H new ATOM 654 N ILE A 47 -3.461 0.164 -6.725 1.00 0.00 N ATOM 655 CA ILE A 47 -4.042 -1.168 -6.729 1.00 0.00 C ATOM 656 C ILE A 47 -4.685 -1.435 -8.092 1.00 0.00 C ATOM 657 O ILE A 47 -5.701 -0.830 -8.432 1.00 0.00 O ATOM 658 CB ILE A 47 -5.004 -1.336 -5.552 1.00 0.00 C ATOM 659 CG1 ILE A 47 -4.311 -1.010 -4.227 1.00 0.00 C ATOM 660 CG2 ILE A 47 -5.624 -2.735 -5.546 1.00 0.00 C ATOM 661 CD1 ILE A 47 -5.333 -0.853 -3.098 1.00 0.00 C ATOM 0 H ILE A 47 -4.034 0.881 -7.171 1.00 0.00 H new ATOM 0 HA ILE A 47 -3.268 -1.922 -6.588 1.00 0.00 H new ATOM 0 HB ILE A 47 -5.820 -0.623 -5.673 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -3.606 -1.803 -3.977 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -3.734 -0.091 -4.331 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -6.304 -2.828 -4.699 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -6.175 -2.893 -6.473 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -4.835 -3.482 -5.462 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -4.815 -0.622 -2.167 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -6.022 -0.044 -3.341 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -5.891 -1.782 -2.981 1.00 0.00 H new ATOM 673 N GLY A 48 -4.067 -2.341 -8.835 1.00 0.00 N ATOM 674 CA GLY A 48 -4.566 -2.695 -10.153 1.00 0.00 C ATOM 675 C GLY A 48 -4.463 -1.510 -11.115 1.00 0.00 C ATOM 676 O GLY A 48 -3.646 -1.521 -12.034 1.00 0.00 O ATOM 0 H GLY A 48 -3.225 -2.841 -8.549 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -3.998 -3.538 -10.547 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -5.604 -3.018 -10.078 1.00 0.00 H new ATOM 680 N ASP A 49 -5.304 -0.516 -10.870 1.00 0.00 N ATOM 681 CA ASP A 49 -5.318 0.675 -11.703 1.00 0.00 C ATOM 682 C ASP A 49 -5.900 1.844 -10.905 1.00 0.00 C ATOM 683 O ASP A 49 -6.440 2.786 -11.483 1.00 0.00 O ATOM 684 CB ASP A 49 -6.190 0.469 -12.943 1.00 0.00 C ATOM 685 CG ASP A 49 -5.908 1.430 -14.099 1.00 0.00 C ATOM 686 OD1 ASP A 49 -6.068 2.650 -13.875 1.00 0.00 O ATOM 687 OD2 ASP A 49 -5.539 0.925 -15.181 1.00 0.00 O ATOM 0 H ASP A 49 -5.981 -0.511 -10.107 1.00 0.00 H new ATOM 0 HA ASP A 49 -4.294 0.882 -12.012 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.054 -0.552 -13.298 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.236 0.570 -12.654 1.00 0.00 H new ATOM 692 N ARG A 50 -5.769 1.744 -9.591 1.00 0.00 N ATOM 693 CA ARG A 50 -6.274 2.782 -8.708 1.00 0.00 C ATOM 694 C ARG A 50 -5.114 3.564 -8.089 1.00 0.00 C ATOM 695 O ARG A 50 -3.995 3.060 -8.006 1.00 0.00 O ATOM 696 CB ARG A 50 -7.131 2.184 -7.590 1.00 0.00 C ATOM 697 CG ARG A 50 -8.245 1.306 -8.163 1.00 0.00 C ATOM 698 CD ARG A 50 -9.115 0.725 -7.045 1.00 0.00 C ATOM 699 NE ARG A 50 -9.101 -0.753 -7.110 1.00 0.00 N ATOM 700 CZ ARG A 50 -9.950 -1.542 -6.438 1.00 0.00 C ATOM 701 NH1 ARG A 50 -10.887 -1.000 -5.648 1.00 0.00 N ATOM 702 NH2 ARG A 50 -9.864 -2.874 -6.557 1.00 0.00 N ATOM 0 H ARG A 50 -5.321 0.961 -9.116 1.00 0.00 H new ATOM 0 HA ARG A 50 -6.891 3.454 -9.305 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -6.504 1.593 -6.923 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -7.566 2.985 -6.992 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -8.863 1.893 -8.842 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -7.810 0.496 -8.748 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -8.746 1.058 -6.075 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -10.137 1.092 -7.140 1.00 0.00 H new ATOM 0 HE ARG A 50 -8.401 -1.199 -7.703 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -10.954 0.014 -5.558 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -11.533 -1.601 -5.137 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -9.152 -3.287 -7.159 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -10.510 -3.475 -6.045 1.00 0.00 H new ATOM 716 N SER A 51 -5.421 4.784 -7.672 1.00 0.00 N ATOM 717 CA SER A 51 -4.418 5.641 -7.063 1.00 0.00 C ATOM 718 C SER A 51 -5.065 6.530 -5.999 1.00 0.00 C ATOM 719 O SER A 51 -6.277 6.739 -6.013 1.00 0.00 O ATOM 720 CB SER A 51 -3.715 6.500 -8.117 1.00 0.00 C ATOM 721 OG SER A 51 -4.333 6.387 -9.396 1.00 0.00 O ATOM 0 H SER A 51 -6.350 5.199 -7.744 1.00 0.00 H new ATOM 0 HA SER A 51 -3.668 5.007 -6.590 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.725 7.543 -7.800 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.670 6.200 -8.191 1.00 0.00 H new ATOM 0 HG SER A 51 -3.857 6.951 -10.040 1.00 0.00 H new ATOM 727 N GLY A 52 -4.227 7.030 -5.102 1.00 0.00 N ATOM 728 CA GLY A 52 -4.703 7.891 -4.033 1.00 0.00 C ATOM 729 C GLY A 52 -3.690 7.954 -2.888 1.00 0.00 C ATOM 730 O GLY A 52 -2.603 7.386 -2.984 1.00 0.00 O ATOM 0 H GLY A 52 -3.222 6.855 -5.094 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -4.882 8.894 -4.421 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -5.657 7.519 -3.659 1.00 0.00 H new ATOM 734 N ILE A 53 -4.082 8.650 -1.831 1.00 0.00 N ATOM 735 CA ILE A 53 -3.221 8.794 -0.669 1.00 0.00 C ATOM 736 C ILE A 53 -3.689 7.837 0.428 1.00 0.00 C ATOM 737 O ILE A 53 -4.860 7.461 0.472 1.00 0.00 O ATOM 738 CB ILE A 53 -3.162 10.257 -0.225 1.00 0.00 C ATOM 739 CG1 ILE A 53 -4.566 10.814 0.018 1.00 0.00 C ATOM 740 CG2 ILE A 53 -2.376 11.103 -1.228 1.00 0.00 C ATOM 741 CD1 ILE A 53 -4.508 12.126 0.803 1.00 0.00 C ATOM 0 H ILE A 53 -4.984 9.120 -1.755 1.00 0.00 H new ATOM 0 HA ILE A 53 -2.196 8.518 -0.917 1.00 0.00 H new ATOM 0 HB ILE A 53 -2.628 10.304 0.724 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -5.066 10.979 -0.937 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -5.161 10.084 0.567 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -2.349 12.138 -0.889 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -1.358 10.721 -1.308 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -2.860 11.053 -2.204 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -5.519 12.500 0.962 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -4.030 11.952 1.767 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -3.933 12.862 0.240 1.00 0.00 H new ATOM 753 N PHE A 54 -2.751 7.469 1.289 1.00 0.00 N ATOM 754 CA PHE A 54 -3.053 6.563 2.383 1.00 0.00 C ATOM 755 C PHE A 54 -1.979 6.640 3.471 1.00 0.00 C ATOM 756 O PHE A 54 -0.882 7.142 3.231 1.00 0.00 O ATOM 757 CB PHE A 54 -3.071 5.148 1.801 1.00 0.00 C ATOM 758 CG PHE A 54 -1.681 4.579 1.507 1.00 0.00 C ATOM 759 CD1 PHE A 54 -1.085 4.823 0.310 1.00 0.00 C ATOM 760 CD2 PHE A 54 -1.042 3.828 2.444 1.00 0.00 C ATOM 761 CE1 PHE A 54 0.204 4.295 0.037 1.00 0.00 C ATOM 762 CE2 PHE A 54 0.247 3.299 2.172 1.00 0.00 C ATOM 763 CZ PHE A 54 0.843 3.544 0.974 1.00 0.00 C ATOM 0 H PHE A 54 -1.781 7.782 1.250 1.00 0.00 H new ATOM 0 HA PHE A 54 -4.009 6.830 2.833 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -3.584 4.486 2.499 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -3.653 5.152 0.879 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -1.593 5.419 -0.434 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -1.515 3.634 3.395 1.00 0.00 H new ATOM 0 HE1 PHE A 54 0.677 4.489 -0.914 1.00 0.00 H new ATOM 0 HE2 PHE A 54 0.754 2.702 2.916 1.00 0.00 H new ATOM 0 HZ PHE A 54 1.824 3.142 0.767 1.00 0.00 H new ATOM 773 N PRO A 55 -2.343 6.122 4.675 1.00 0.00 N ATOM 774 CA PRO A 55 -1.424 6.128 5.800 1.00 0.00 C ATOM 775 C PRO A 55 -0.341 5.061 5.629 1.00 0.00 C ATOM 776 O PRO A 55 -0.647 3.893 5.395 1.00 0.00 O ATOM 777 CB PRO A 55 -2.297 5.897 7.023 1.00 0.00 C ATOM 778 CG PRO A 55 -3.598 5.310 6.501 1.00 0.00 C ATOM 779 CD PRO A 55 -3.633 5.520 4.996 1.00 0.00 C ATOM 0 HA PRO A 55 -0.876 7.066 5.890 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -1.815 5.216 7.724 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -2.476 6.830 7.557 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -3.661 4.248 6.740 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -4.452 5.794 6.974 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -3.772 4.577 4.468 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -4.457 6.172 4.706 1.00 0.00 H new ATOM 787 N SER A 56 0.903 5.501 5.752 1.00 0.00 N ATOM 788 CA SER A 56 2.033 4.598 5.614 1.00 0.00 C ATOM 789 C SER A 56 2.136 3.696 6.846 1.00 0.00 C ATOM 790 O SER A 56 2.356 2.492 6.722 1.00 0.00 O ATOM 791 CB SER A 56 3.337 5.373 5.413 1.00 0.00 C ATOM 792 OG SER A 56 3.915 5.775 6.652 1.00 0.00 O ATOM 0 H SER A 56 1.153 6.471 5.946 1.00 0.00 H new ATOM 0 HA SER A 56 1.870 3.980 4.731 1.00 0.00 H new ATOM 0 HB2 SER A 56 4.047 4.753 4.866 1.00 0.00 H new ATOM 0 HB3 SER A 56 3.145 6.253 4.800 1.00 0.00 H new ATOM 0 HG SER A 56 4.877 5.921 6.532 1.00 0.00 H new ATOM 798 N ASN A 57 1.972 4.313 8.007 1.00 0.00 N ATOM 799 CA ASN A 57 2.044 3.581 9.260 1.00 0.00 C ATOM 800 C ASN A 57 0.939 2.524 9.292 1.00 0.00 C ATOM 801 O ASN A 57 0.963 1.621 10.126 1.00 0.00 O ATOM 802 CB ASN A 57 1.841 4.515 10.455 1.00 0.00 C ATOM 803 CG ASN A 57 0.546 5.317 10.311 1.00 0.00 C ATOM 804 OD1 ASN A 57 0.192 5.786 9.242 1.00 0.00 O ATOM 805 ND2 ASN A 57 -0.138 5.448 11.444 1.00 0.00 N ATOM 0 H ASN A 57 1.789 5.312 8.106 1.00 0.00 H new ATOM 0 HA ASN A 57 3.030 3.120 9.326 1.00 0.00 H new ATOM 0 HB2 ASN A 57 1.811 3.932 11.376 1.00 0.00 H new ATOM 0 HB3 ASN A 57 2.688 5.197 10.536 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -1.016 5.967 11.452 1.00 0.00 H new ATOM 0 HD22 ASN A 57 0.216 5.030 12.304 1.00 0.00 H new ATOM 812 N TYR A 58 -0.005 2.673 8.374 1.00 0.00 N ATOM 813 CA TYR A 58 -1.118 1.742 8.287 1.00 0.00 C ATOM 814 C TYR A 58 -0.805 0.604 7.314 1.00 0.00 C ATOM 815 O TYR A 58 -1.673 -0.213 7.009 1.00 0.00 O ATOM 816 CB TYR A 58 -2.301 2.548 7.748 1.00 0.00 C ATOM 817 CG TYR A 58 -3.162 3.193 8.836 1.00 0.00 C ATOM 818 CD1 TYR A 58 -2.599 4.090 9.721 1.00 0.00 C ATOM 819 CD2 TYR A 58 -4.502 2.877 8.933 1.00 0.00 C ATOM 820 CE1 TYR A 58 -3.409 4.697 10.745 1.00 0.00 C ATOM 821 CE2 TYR A 58 -5.312 3.483 9.957 1.00 0.00 C ATOM 822 CZ TYR A 58 -4.726 4.364 10.812 1.00 0.00 C ATOM 823 OH TYR A 58 -5.492 4.937 11.780 1.00 0.00 O ATOM 0 H TYR A 58 -0.022 3.424 7.684 1.00 0.00 H new ATOM 0 HA TYR A 58 -1.324 1.298 9.261 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -1.925 3.328 7.087 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -2.928 1.893 7.143 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -1.550 4.337 9.645 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -4.943 2.175 8.241 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -2.981 5.400 11.444 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -6.361 3.244 10.045 1.00 0.00 H new ATOM 0 HH TYR A 58 -6.412 4.607 11.707 1.00 0.00 H new ATOM 833 N VAL A 59 0.437 0.586 6.853 1.00 0.00 N ATOM 834 CA VAL A 59 0.874 -0.438 5.920 1.00 0.00 C ATOM 835 C VAL A 59 2.277 -0.909 6.307 1.00 0.00 C ATOM 836 O VAL A 59 3.102 -0.113 6.753 1.00 0.00 O ATOM 837 CB VAL A 59 0.796 0.091 4.486 1.00 0.00 C ATOM 838 CG1 VAL A 59 -0.557 0.756 4.220 1.00 0.00 C ATOM 839 CG2 VAL A 59 1.947 1.055 4.194 1.00 0.00 C ATOM 0 H VAL A 59 1.155 1.264 7.108 1.00 0.00 H new ATOM 0 HA VAL A 59 0.214 -1.304 5.969 1.00 0.00 H new ATOM 0 HB VAL A 59 0.891 -0.759 3.810 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -0.586 1.123 3.194 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -1.355 0.029 4.368 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -0.694 1.590 4.908 1.00 0.00 H new ATOM 0 HG21 VAL A 59 1.868 1.416 3.169 1.00 0.00 H new ATOM 0 HG22 VAL A 59 1.897 1.900 4.881 1.00 0.00 H new ATOM 0 HG23 VAL A 59 2.897 0.537 4.324 1.00 0.00 H new ATOM 849 N LYS A 60 2.505 -2.201 6.124 1.00 0.00 N ATOM 850 CA LYS A 60 3.794 -2.788 6.448 1.00 0.00 C ATOM 851 C LYS A 60 4.501 -3.203 5.157 1.00 0.00 C ATOM 852 O LYS A 60 3.851 -3.466 4.146 1.00 0.00 O ATOM 853 CB LYS A 60 3.625 -3.930 7.452 1.00 0.00 C ATOM 854 CG LYS A 60 2.980 -5.150 6.790 1.00 0.00 C ATOM 855 CD LYS A 60 3.382 -6.440 7.509 1.00 0.00 C ATOM 856 CE LYS A 60 2.214 -7.427 7.556 1.00 0.00 C ATOM 857 NZ LYS A 60 2.276 -8.244 8.789 1.00 0.00 N ATOM 0 H LYS A 60 1.818 -2.859 5.755 1.00 0.00 H new ATOM 0 HA LYS A 60 4.434 -2.055 6.939 1.00 0.00 H new ATOM 0 HB2 LYS A 60 4.597 -4.205 7.862 1.00 0.00 H new ATOM 0 HB3 LYS A 60 3.009 -3.597 8.287 1.00 0.00 H new ATOM 0 HG2 LYS A 60 1.895 -5.045 6.804 1.00 0.00 H new ATOM 0 HG3 LYS A 60 3.282 -5.203 5.744 1.00 0.00 H new ATOM 0 HD2 LYS A 60 4.229 -6.897 6.997 1.00 0.00 H new ATOM 0 HD3 LYS A 60 3.709 -6.209 8.523 1.00 0.00 H new ATOM 0 HE2 LYS A 60 1.270 -6.884 7.519 1.00 0.00 H new ATOM 0 HE3 LYS A 60 2.243 -8.076 6.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 1.476 -8.909 8.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 3.169 -8.776 8.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 2.226 -7.622 9.621 1.00 0.00 H new ATOM 871 N PRO A 61 5.858 -3.250 5.233 1.00 0.00 N ATOM 872 CA PRO A 61 6.660 -3.629 4.083 1.00 0.00 C ATOM 873 C PRO A 61 6.586 -5.137 3.836 1.00 0.00 C ATOM 874 O PRO A 61 7.043 -5.928 4.660 1.00 0.00 O ATOM 875 CB PRO A 61 8.065 -3.148 4.407 1.00 0.00 C ATOM 876 CG PRO A 61 8.096 -2.937 5.911 1.00 0.00 C ATOM 877 CD PRO A 61 6.662 -2.946 6.414 1.00 0.00 C ATOM 0 HA PRO A 61 6.304 -3.180 3.156 1.00 0.00 H new ATOM 0 HB2 PRO A 61 8.810 -3.882 4.100 1.00 0.00 H new ATOM 0 HB3 PRO A 61 8.293 -2.223 3.878 1.00 0.00 H new ATOM 0 HG2 PRO A 61 8.675 -3.724 6.395 1.00 0.00 H new ATOM 0 HG3 PRO A 61 8.579 -1.991 6.154 1.00 0.00 H new ATOM 0 HD2 PRO A 61 6.520 -3.695 7.193 1.00 0.00 H new ATOM 0 HD3 PRO A 61 6.387 -1.983 6.844 1.00 0.00 H new ATOM 885 N LYS A 62 6.008 -5.491 2.697 1.00 0.00 N ATOM 886 CA LYS A 62 5.869 -6.890 2.331 1.00 0.00 C ATOM 887 C LYS A 62 7.231 -7.579 2.439 1.00 0.00 C ATOM 888 O LYS A 62 8.046 -7.496 1.522 1.00 0.00 O ATOM 889 CB LYS A 62 5.220 -7.021 0.952 1.00 0.00 C ATOM 890 CG LYS A 62 4.361 -8.284 0.868 1.00 0.00 C ATOM 891 CD LYS A 62 3.443 -8.243 -0.355 1.00 0.00 C ATOM 892 CE LYS A 62 3.863 -9.286 -1.392 1.00 0.00 C ATOM 893 NZ LYS A 62 4.581 -8.641 -2.515 1.00 0.00 N ATOM 0 H LYS A 62 5.631 -4.833 2.016 1.00 0.00 H new ATOM 0 HA LYS A 62 5.198 -7.400 3.022 1.00 0.00 H new ATOM 0 HB2 LYS A 62 4.604 -6.144 0.751 1.00 0.00 H new ATOM 0 HB3 LYS A 62 5.993 -7.051 0.184 1.00 0.00 H new ATOM 0 HG2 LYS A 62 5.004 -9.162 0.815 1.00 0.00 H new ATOM 0 HG3 LYS A 62 3.762 -8.382 1.773 1.00 0.00 H new ATOM 0 HD2 LYS A 62 2.413 -8.425 -0.047 1.00 0.00 H new ATOM 0 HD3 LYS A 62 3.471 -7.249 -0.802 1.00 0.00 H new ATOM 0 HE2 LYS A 62 4.503 -10.034 -0.925 1.00 0.00 H new ATOM 0 HE3 LYS A 62 2.983 -9.809 -1.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 5.316 -9.284 -2.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 3.909 -8.425 -3.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 5.024 -7.760 -2.184 1.00 0.00 H new ATOM 907 N ASP A 63 7.435 -8.244 3.567 1.00 0.00 N ATOM 908 CA ASP A 63 8.684 -8.946 3.806 1.00 0.00 C ATOM 909 C ASP A 63 8.648 -10.299 3.092 1.00 0.00 C ATOM 910 O ASP A 63 7.575 -10.854 2.859 1.00 0.00 O ATOM 911 CB ASP A 63 8.893 -9.205 5.299 1.00 0.00 C ATOM 912 CG ASP A 63 10.270 -9.758 5.673 1.00 0.00 C ATOM 913 OD1 ASP A 63 11.266 -9.139 5.242 1.00 0.00 O ATOM 914 OD2 ASP A 63 10.294 -10.789 6.380 1.00 0.00 O ATOM 0 H ASP A 63 6.756 -8.311 4.325 1.00 0.00 H new ATOM 0 HA ASP A 63 9.497 -8.325 3.430 1.00 0.00 H new ATOM 0 HB2 ASP A 63 8.734 -8.272 5.840 1.00 0.00 H new ATOM 0 HB3 ASP A 63 8.132 -9.906 5.641 1.00 0.00 H new ATOM 919 N SER A 64 9.834 -10.791 2.765 1.00 0.00 N ATOM 920 CA SER A 64 9.951 -12.068 2.082 1.00 0.00 C ATOM 921 C SER A 64 9.191 -12.025 0.755 1.00 0.00 C ATOM 922 O SER A 64 8.379 -11.128 0.530 1.00 0.00 O ATOM 923 CB SER A 64 9.429 -13.210 2.956 1.00 0.00 C ATOM 924 OG SER A 64 10.362 -14.283 3.048 1.00 0.00 O ATOM 0 H SER A 64 10.722 -10.329 2.960 1.00 0.00 H new ATOM 0 HA SER A 64 11.007 -12.253 1.882 1.00 0.00 H new ATOM 0 HB2 SER A 64 9.212 -12.832 3.955 1.00 0.00 H new ATOM 0 HB3 SER A 64 8.490 -13.581 2.545 1.00 0.00 H new ATOM 0 HG SER A 64 9.992 -14.991 3.616 1.00 0.00 H new ATOM 930 N GLY A 65 9.480 -13.005 -0.088 1.00 0.00 N ATOM 931 CA GLY A 65 8.833 -13.089 -1.387 1.00 0.00 C ATOM 932 C GLY A 65 8.712 -14.544 -1.845 1.00 0.00 C ATOM 933 O GLY A 65 9.659 -15.108 -2.391 1.00 0.00 O ATOM 0 H GLY A 65 10.153 -13.747 0.102 1.00 0.00 H new ATOM 0 HA2 GLY A 65 7.843 -12.637 -1.334 1.00 0.00 H new ATOM 0 HA3 GLY A 65 9.405 -12.519 -2.120 1.00 0.00 H new ATOM 937 N PRO A 66 7.507 -15.126 -1.600 1.00 0.00 N ATOM 938 CA PRO A 66 7.250 -16.504 -1.981 1.00 0.00 C ATOM 939 C PRO A 66 7.039 -16.624 -3.492 1.00 0.00 C ATOM 940 O PRO A 66 6.113 -16.031 -4.042 1.00 0.00 O ATOM 941 CB PRO A 66 6.027 -16.913 -1.176 1.00 0.00 C ATOM 942 CG PRO A 66 5.369 -15.617 -0.730 1.00 0.00 C ATOM 943 CD PRO A 66 6.362 -14.489 -0.955 1.00 0.00 C ATOM 0 HA PRO A 66 8.090 -17.164 -1.766 1.00 0.00 H new ATOM 0 HB2 PRO A 66 5.344 -17.510 -1.780 1.00 0.00 H new ATOM 0 HB3 PRO A 66 6.310 -17.523 -0.318 1.00 0.00 H new ATOM 0 HG2 PRO A 66 4.454 -15.439 -1.296 1.00 0.00 H new ATOM 0 HG3 PRO A 66 5.088 -15.674 0.322 1.00 0.00 H new ATOM 0 HD2 PRO A 66 5.937 -13.707 -1.585 1.00 0.00 H new ATOM 0 HD3 PRO A 66 6.648 -14.020 -0.014 1.00 0.00 H new ATOM 951 N SER A 67 7.914 -17.396 -4.119 1.00 0.00 N ATOM 952 CA SER A 67 7.836 -17.602 -5.555 1.00 0.00 C ATOM 953 C SER A 67 6.904 -18.775 -5.866 1.00 0.00 C ATOM 954 O SER A 67 6.163 -18.742 -6.847 1.00 0.00 O ATOM 955 CB SER A 67 9.222 -17.854 -6.152 1.00 0.00 C ATOM 956 OG SER A 67 10.245 -17.818 -5.161 1.00 0.00 O ATOM 0 H SER A 67 8.681 -17.887 -3.659 1.00 0.00 H new ATOM 0 HA SER A 67 7.434 -16.696 -6.008 1.00 0.00 H new ATOM 0 HB2 SER A 67 9.232 -18.825 -6.648 1.00 0.00 H new ATOM 0 HB3 SER A 67 9.430 -17.104 -6.915 1.00 0.00 H new ATOM 0 HG SER A 67 11.114 -17.985 -5.582 1.00 0.00 H new ATOM 962 N SER A 68 6.971 -19.785 -5.011 1.00 0.00 N ATOM 963 CA SER A 68 6.142 -20.967 -5.181 1.00 0.00 C ATOM 964 C SER A 68 6.449 -21.631 -6.525 1.00 0.00 C ATOM 965 O SER A 68 5.614 -21.628 -7.428 1.00 0.00 O ATOM 966 CB SER A 68 4.656 -20.615 -5.090 1.00 0.00 C ATOM 967 OG SER A 68 3.825 -21.692 -5.514 1.00 0.00 O ATOM 0 H SER A 68 7.587 -19.809 -4.198 1.00 0.00 H new ATOM 0 HA SER A 68 6.372 -21.665 -4.376 1.00 0.00 H new ATOM 0 HB2 SER A 68 4.409 -20.349 -4.062 1.00 0.00 H new ATOM 0 HB3 SER A 68 4.453 -19.737 -5.704 1.00 0.00 H new ATOM 0 HG SER A 68 3.990 -21.879 -6.462 1.00 0.00 H new ATOM 973 N GLY A 69 7.649 -22.185 -6.614 1.00 0.00 N ATOM 974 CA GLY A 69 8.076 -22.853 -7.832 1.00 0.00 C ATOM 975 C GLY A 69 9.335 -23.687 -7.588 1.00 0.00 C ATOM 976 O GLY A 69 9.883 -24.277 -8.518 1.00 0.00 O ATOM 0 H GLY A 69 8.339 -22.185 -5.863 1.00 0.00 H new ATOM 0 HA2 GLY A 69 7.275 -23.496 -8.198 1.00 0.00 H new ATOM 0 HA3 GLY A 69 8.271 -22.113 -8.608 1.00 0.00 H new TER 980 GLY A 69