USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 474 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 11 TYR OH : rot 180:sc= 0.0469 USER MOD Set 1.2: A 62 LYS NZ :NH3+ -136:sc= 0.0502 (180deg=-0.0605) USER MOD Single : A 1 GLY N :NH3+ -111:sc= 0.0461 (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 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.364 X(o=-0.36,f=-0.36) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -1.75 K(o=-1.8,f=-0.53) USER MOD Single : A 21 ASN : amide:sc= -1.27 K(o=-1.3,f=0.019) USER MOD Single : A 28 SER OG : rot 11:sc= 1.16 USER MOD Single : A 45 THR OG1 : rot -45:sc= 0.0274 USER MOD Single : A 49 ASN : amide:sc= -0.044 X(o=-0.044,f=-0.018) USER MOD Single : A 51 GLN : amide:sc= -4.97! C(o=-5!,f=-6.5!) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 21:sc= 0.0973 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.558 13.902 -17.143 1.00 0.00 N ATOM 2 CA GLY A 1 -2.895 15.193 -17.115 1.00 0.00 C ATOM 3 C GLY A 1 -1.972 15.345 -15.923 1.00 0.00 C ATOM 4 O GLY A 1 -2.126 14.651 -14.917 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.191 13.340 -17.937 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.377 13.399 -16.251 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.582 14.040 -17.261 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.322 15.324 -18.033 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.646 15.983 -17.092 1.00 0.00 H new ATOM 8 N SER A 2 -1.009 16.254 -16.034 1.00 0.00 N ATOM 9 CA SER A 2 -0.054 16.491 -14.958 1.00 0.00 C ATOM 10 C SER A 2 0.082 17.984 -14.671 1.00 0.00 C ATOM 11 O SER A 2 0.852 18.686 -15.326 1.00 0.00 O ATOM 12 CB SER A 2 1.312 15.904 -15.320 1.00 0.00 C ATOM 13 OG SER A 2 1.271 14.488 -15.332 1.00 0.00 O ATOM 0 H SER A 2 -0.869 16.838 -16.858 1.00 0.00 H new ATOM 0 HA SER A 2 -0.427 15.998 -14.060 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.621 16.270 -16.299 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.059 16.243 -14.602 1.00 0.00 H new ATOM 0 HG SER A 2 2.155 14.137 -15.568 1.00 0.00 H new ATOM 19 N SER A 3 -0.673 18.462 -13.686 1.00 0.00 N ATOM 20 CA SER A 3 -0.641 19.871 -13.314 1.00 0.00 C ATOM 21 C SER A 3 -1.096 20.062 -11.870 1.00 0.00 C ATOM 22 O SER A 3 -2.051 19.430 -11.420 1.00 0.00 O ATOM 23 CB SER A 3 -1.529 20.689 -14.253 1.00 0.00 C ATOM 24 OG SER A 3 -1.733 21.998 -13.751 1.00 0.00 O ATOM 0 H SER A 3 -1.314 17.894 -13.132 1.00 0.00 H new ATOM 0 HA SER A 3 0.387 20.221 -13.402 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.068 20.742 -15.239 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.490 20.190 -14.376 1.00 0.00 H new ATOM 0 HG SER A 3 -2.302 22.501 -14.370 1.00 0.00 H new ATOM 30 N GLY A 4 -0.405 20.940 -11.149 1.00 0.00 N ATOM 31 CA GLY A 4 -0.753 21.199 -9.764 1.00 0.00 C ATOM 32 C GLY A 4 0.208 20.543 -8.793 1.00 0.00 C ATOM 33 O GLY A 4 1.317 20.161 -9.168 1.00 0.00 O ATOM 0 H GLY A 4 0.389 21.476 -11.499 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.763 22.275 -9.590 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.763 20.836 -9.572 1.00 0.00 H new ATOM 37 N SER A 5 -0.216 20.412 -7.540 1.00 0.00 N ATOM 38 CA SER A 5 0.617 19.803 -6.510 1.00 0.00 C ATOM 39 C SER A 5 -0.241 19.215 -5.394 1.00 0.00 C ATOM 40 O SER A 5 -1.282 19.769 -5.040 1.00 0.00 O ATOM 41 CB SER A 5 1.588 20.834 -5.933 1.00 0.00 C ATOM 42 OG SER A 5 2.482 20.234 -5.012 1.00 0.00 O ATOM 0 H SER A 5 -1.132 20.720 -7.214 1.00 0.00 H new ATOM 0 HA SER A 5 1.187 18.996 -6.970 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.152 21.299 -6.741 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.029 21.627 -5.437 1.00 0.00 H new ATOM 0 HG SER A 5 3.093 20.914 -4.659 1.00 0.00 H new ATOM 48 N SER A 6 0.203 18.090 -4.844 1.00 0.00 N ATOM 49 CA SER A 6 -0.526 17.424 -3.771 1.00 0.00 C ATOM 50 C SER A 6 0.435 16.881 -2.718 1.00 0.00 C ATOM 51 O SER A 6 1.499 16.356 -3.044 1.00 0.00 O ATOM 52 CB SER A 6 -1.378 16.286 -4.335 1.00 0.00 C ATOM 53 OG SER A 6 -2.434 16.788 -5.136 1.00 0.00 O ATOM 0 H SER A 6 1.064 17.620 -5.124 1.00 0.00 H new ATOM 0 HA SER A 6 -1.179 18.158 -3.298 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.753 15.619 -4.928 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.788 15.694 -3.516 1.00 0.00 H new ATOM 0 HG SER A 6 -2.963 16.041 -5.486 1.00 0.00 H new ATOM 59 N GLY A 7 0.051 17.011 -1.451 1.00 0.00 N ATOM 60 CA GLY A 7 0.889 16.530 -0.369 1.00 0.00 C ATOM 61 C GLY A 7 0.288 15.333 0.341 1.00 0.00 C ATOM 62 O GLY A 7 -0.154 15.438 1.484 1.00 0.00 O ATOM 0 H GLY A 7 -0.826 17.441 -1.156 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.868 16.260 -0.764 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.046 17.334 0.350 1.00 0.00 H new ATOM 66 N ALA A 8 0.270 14.191 -0.340 1.00 0.00 N ATOM 67 CA ALA A 8 -0.281 12.969 0.233 1.00 0.00 C ATOM 68 C ALA A 8 0.668 11.792 0.031 1.00 0.00 C ATOM 69 O ALA A 8 1.209 11.600 -1.057 1.00 0.00 O ATOM 70 CB ALA A 8 -1.640 12.665 -0.380 1.00 0.00 C ATOM 0 H ALA A 8 0.631 14.087 -1.288 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.404 13.123 1.305 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.040 11.750 0.057 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.322 13.491 -0.180 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.533 12.536 -1.457 1.00 0.00 H new ATOM 76 N GLN A 9 0.864 11.009 1.087 1.00 0.00 N ATOM 77 CA GLN A 9 1.749 9.852 1.024 1.00 0.00 C ATOM 78 C GLN A 9 1.229 8.822 0.027 1.00 0.00 C ATOM 79 O GLN A 9 0.192 8.198 0.250 1.00 0.00 O ATOM 80 CB GLN A 9 1.888 9.214 2.408 1.00 0.00 C ATOM 81 CG GLN A 9 2.648 10.078 3.402 1.00 0.00 C ATOM 82 CD GLN A 9 3.969 10.577 2.851 1.00 0.00 C ATOM 83 OE1 GLN A 9 4.144 11.773 2.613 1.00 0.00 O ATOM 84 NE2 GLN A 9 4.909 9.662 2.645 1.00 0.00 N ATOM 0 H GLN A 9 0.423 11.154 1.995 1.00 0.00 H new ATOM 0 HA GLN A 9 2.728 10.193 0.688 1.00 0.00 H new ATOM 0 HB2 GLN A 9 0.894 9.006 2.805 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.398 8.256 2.308 1.00 0.00 H new ATOM 0 HG2 GLN A 9 2.030 10.931 3.683 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.831 9.504 4.311 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.722 8.682 2.856 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.818 9.939 2.276 1.00 0.00 H new ATOM 93 N GLU A 10 1.956 8.650 -1.073 1.00 0.00 N ATOM 94 CA GLU A 10 1.566 7.696 -2.104 1.00 0.00 C ATOM 95 C GLU A 10 1.999 6.282 -1.730 1.00 0.00 C ATOM 96 O GLU A 10 2.994 6.091 -1.030 1.00 0.00 O ATOM 97 CB GLU A 10 2.178 8.089 -3.451 1.00 0.00 C ATOM 98 CG GLU A 10 1.431 9.210 -4.155 1.00 0.00 C ATOM 99 CD GLU A 10 2.151 9.701 -5.396 1.00 0.00 C ATOM 100 OE1 GLU A 10 3.400 9.677 -5.407 1.00 0.00 O ATOM 101 OE2 GLU A 10 1.465 10.109 -6.356 1.00 0.00 O ATOM 0 H GLU A 10 2.817 9.159 -1.273 1.00 0.00 H new ATOM 0 HA GLU A 10 0.479 7.714 -2.187 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.213 8.395 -3.295 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.199 7.214 -4.100 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.436 8.861 -4.431 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.297 10.042 -3.464 1.00 0.00 H new ATOM 108 N TYR A 11 1.245 5.295 -2.200 1.00 0.00 N ATOM 109 CA TYR A 11 1.548 3.898 -1.912 1.00 0.00 C ATOM 110 C TYR A 11 1.511 3.059 -3.186 1.00 0.00 C ATOM 111 O TYR A 11 0.660 3.263 -4.052 1.00 0.00 O ATOM 112 CB TYR A 11 0.557 3.339 -0.891 1.00 0.00 C ATOM 113 CG TYR A 11 0.951 3.605 0.544 1.00 0.00 C ATOM 114 CD1 TYR A 11 0.978 4.899 1.050 1.00 0.00 C ATOM 115 CD2 TYR A 11 1.295 2.562 1.396 1.00 0.00 C ATOM 116 CE1 TYR A 11 1.338 5.146 2.360 1.00 0.00 C ATOM 117 CE2 TYR A 11 1.656 2.800 2.708 1.00 0.00 C ATOM 118 CZ TYR A 11 1.676 4.094 3.185 1.00 0.00 C ATOM 119 OH TYR A 11 2.034 4.336 4.492 1.00 0.00 O ATOM 0 H TYR A 11 0.419 5.436 -2.782 1.00 0.00 H new ATOM 0 HA TYR A 11 2.554 3.849 -1.495 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.426 3.773 -1.076 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.463 2.263 -1.040 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.713 5.726 0.408 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.280 1.548 1.026 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.355 6.158 2.737 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.921 1.978 3.356 1.00 0.00 H new ATOM 0 HH TYR A 11 2.241 3.488 4.937 1.00 0.00 H new ATOM 129 N ARG A 12 2.440 2.114 -3.292 1.00 0.00 N ATOM 130 CA ARG A 12 2.515 1.244 -4.459 1.00 0.00 C ATOM 131 C ARG A 12 2.051 -0.168 -4.115 1.00 0.00 C ATOM 132 O ARG A 12 2.464 -0.739 -3.105 1.00 0.00 O ATOM 133 CB ARG A 12 3.945 1.204 -5.001 1.00 0.00 C ATOM 134 CG ARG A 12 4.058 0.563 -6.375 1.00 0.00 C ATOM 135 CD ARG A 12 5.502 0.517 -6.851 1.00 0.00 C ATOM 136 NE ARG A 12 5.951 1.808 -7.364 1.00 0.00 N ATOM 137 CZ ARG A 12 7.086 1.979 -8.032 1.00 0.00 C ATOM 138 NH1 ARG A 12 7.883 0.946 -8.267 1.00 0.00 N ATOM 139 NH2 ARG A 12 7.426 3.185 -8.467 1.00 0.00 N ATOM 0 H ARG A 12 3.151 1.932 -2.584 1.00 0.00 H new ATOM 0 HA ARG A 12 1.854 1.649 -5.226 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.334 2.221 -5.051 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.575 0.655 -4.301 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.653 -0.448 -6.340 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.456 1.124 -7.090 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.146 0.211 -6.026 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.603 -0.238 -7.631 1.00 0.00 H new ATOM 0 HE ARG A 12 5.361 2.623 -7.200 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.625 0.017 -7.934 1.00 0.00 H new ATOM 0 HH12 ARG A 12 8.754 1.080 -8.780 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.815 3.982 -8.289 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.298 3.315 -8.980 1.00 0.00 H new ATOM 153 N ALA A 13 1.190 -0.726 -4.960 1.00 0.00 N ATOM 154 CA ALA A 13 0.672 -2.071 -4.746 1.00 0.00 C ATOM 155 C ALA A 13 1.802 -3.093 -4.693 1.00 0.00 C ATOM 156 O ALA A 13 2.885 -2.866 -5.235 1.00 0.00 O ATOM 157 CB ALA A 13 -0.320 -2.434 -5.841 1.00 0.00 C ATOM 0 H ALA A 13 0.837 -0.267 -5.799 1.00 0.00 H new ATOM 0 HA ALA A 13 0.158 -2.087 -3.785 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.699 -3.441 -5.669 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.150 -1.727 -5.829 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.177 -2.394 -6.810 1.00 0.00 H new ATOM 163 N LEU A 14 1.545 -4.219 -4.037 1.00 0.00 N ATOM 164 CA LEU A 14 2.542 -5.277 -3.912 1.00 0.00 C ATOM 165 C LEU A 14 2.082 -6.545 -4.624 1.00 0.00 C ATOM 166 O LEU A 14 2.896 -7.299 -5.158 1.00 0.00 O ATOM 167 CB LEU A 14 2.814 -5.577 -2.437 1.00 0.00 C ATOM 168 CG LEU A 14 3.425 -4.436 -1.622 1.00 0.00 C ATOM 169 CD1 LEU A 14 3.361 -4.749 -0.135 1.00 0.00 C ATOM 170 CD2 LEU A 14 4.862 -4.183 -2.054 1.00 0.00 C ATOM 0 H LEU A 14 0.655 -4.423 -3.583 1.00 0.00 H new ATOM 0 HA LEU A 14 3.463 -4.932 -4.382 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.875 -5.870 -1.967 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.482 -6.437 -2.379 1.00 0.00 H new ATOM 0 HG LEU A 14 2.846 -3.531 -1.807 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.800 -3.926 0.429 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.321 -4.880 0.165 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.916 -5.665 0.068 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.281 -3.368 -1.464 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.453 -5.085 -1.898 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.882 -3.914 -3.110 1.00 0.00 H new ATOM 182 N TYR A 15 0.773 -6.773 -4.629 1.00 0.00 N ATOM 183 CA TYR A 15 0.205 -7.949 -5.276 1.00 0.00 C ATOM 184 C TYR A 15 -1.133 -7.618 -5.931 1.00 0.00 C ATOM 185 O TYR A 15 -1.864 -6.744 -5.467 1.00 0.00 O ATOM 186 CB TYR A 15 0.022 -9.077 -4.259 1.00 0.00 C ATOM 187 CG TYR A 15 1.184 -9.225 -3.303 1.00 0.00 C ATOM 188 CD1 TYR A 15 2.416 -9.693 -3.742 1.00 0.00 C ATOM 189 CD2 TYR A 15 1.050 -8.896 -1.959 1.00 0.00 C ATOM 190 CE1 TYR A 15 3.480 -9.830 -2.872 1.00 0.00 C ATOM 191 CE2 TYR A 15 2.108 -9.029 -1.082 1.00 0.00 C ATOM 192 CZ TYR A 15 3.321 -9.497 -1.543 1.00 0.00 C ATOM 193 OH TYR A 15 4.379 -9.631 -0.673 1.00 0.00 O ATOM 0 H TYR A 15 0.086 -6.159 -4.192 1.00 0.00 H new ATOM 0 HA TYR A 15 0.898 -8.276 -6.052 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.888 -8.895 -3.687 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.120 -10.017 -4.793 1.00 0.00 H new ATOM 0 HD1 TYR A 15 2.544 -9.954 -4.782 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.102 -8.530 -1.594 1.00 0.00 H new ATOM 0 HE1 TYR A 15 4.431 -10.196 -3.230 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.987 -8.768 -0.041 1.00 0.00 H new ATOM 0 HH TYR A 15 4.101 -9.353 0.225 1.00 0.00 H new ATOM 203 N ASP A 16 -1.445 -8.325 -7.012 1.00 0.00 N ATOM 204 CA ASP A 16 -2.694 -8.109 -7.732 1.00 0.00 C ATOM 205 C ASP A 16 -3.867 -8.736 -6.984 1.00 0.00 C ATOM 206 O ASP A 16 -4.002 -9.959 -6.934 1.00 0.00 O ATOM 207 CB ASP A 16 -2.602 -8.692 -9.143 1.00 0.00 C ATOM 208 CG ASP A 16 -1.247 -8.456 -9.779 1.00 0.00 C ATOM 209 OD1 ASP A 16 -1.058 -7.386 -10.393 1.00 0.00 O ATOM 210 OD2 ASP A 16 -0.375 -9.343 -9.664 1.00 0.00 O ATOM 0 H ASP A 16 -0.850 -9.052 -7.409 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.863 -7.035 -7.802 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.800 -9.763 -9.104 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.376 -8.247 -9.768 1.00 0.00 H new ATOM 215 N TYR A 17 -4.712 -7.891 -6.405 1.00 0.00 N ATOM 216 CA TYR A 17 -5.872 -8.362 -5.657 1.00 0.00 C ATOM 217 C TYR A 17 -7.105 -8.435 -6.552 1.00 0.00 C ATOM 218 O TYR A 17 -7.143 -7.836 -7.628 1.00 0.00 O ATOM 219 CB TYR A 17 -6.146 -7.441 -4.467 1.00 0.00 C ATOM 220 CG TYR A 17 -7.465 -7.715 -3.780 1.00 0.00 C ATOM 221 CD1 TYR A 17 -7.627 -8.825 -2.960 1.00 0.00 C ATOM 222 CD2 TYR A 17 -8.549 -6.863 -3.951 1.00 0.00 C ATOM 223 CE1 TYR A 17 -8.831 -9.079 -2.332 1.00 0.00 C ATOM 224 CE2 TYR A 17 -9.757 -7.108 -3.326 1.00 0.00 C ATOM 225 CZ TYR A 17 -9.892 -8.218 -2.518 1.00 0.00 C ATOM 226 OH TYR A 17 -11.093 -8.467 -1.892 1.00 0.00 O ATOM 0 H TYR A 17 -4.616 -6.876 -6.439 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.652 -9.364 -5.289 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -5.339 -7.548 -3.742 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -6.132 -6.406 -4.809 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -6.798 -9.501 -2.811 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.446 -5.994 -4.584 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -8.941 -9.947 -1.699 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -10.590 -6.435 -3.469 1.00 0.00 H new ATOM 0 HH TYR A 17 -11.736 -7.765 -2.126 1.00 0.00 H new ATOM 236 N THR A 18 -8.114 -9.173 -6.100 1.00 0.00 N ATOM 237 CA THR A 18 -9.349 -9.326 -6.859 1.00 0.00 C ATOM 238 C THR A 18 -10.558 -8.903 -6.032 1.00 0.00 C ATOM 239 O THR A 18 -10.896 -9.543 -5.037 1.00 0.00 O ATOM 240 CB THR A 18 -9.544 -10.781 -7.326 1.00 0.00 C ATOM 241 OG1 THR A 18 -8.421 -11.200 -8.108 1.00 0.00 O ATOM 242 CG2 THR A 18 -10.819 -10.920 -8.145 1.00 0.00 C ATOM 0 H THR A 18 -8.100 -9.674 -5.212 1.00 0.00 H new ATOM 0 HA THR A 18 -9.266 -8.680 -7.733 1.00 0.00 H new ATOM 0 HB THR A 18 -9.627 -11.414 -6.443 1.00 0.00 H new ATOM 0 HG1 THR A 18 -8.553 -12.126 -8.399 1.00 0.00 H new ATOM 0 HG21 THR A 18 -10.936 -11.956 -8.464 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.676 -10.629 -7.537 1.00 0.00 H new ATOM 0 HG23 THR A 18 -10.760 -10.275 -9.022 1.00 0.00 H new ATOM 250 N ALA A 19 -11.206 -7.821 -6.452 1.00 0.00 N ATOM 251 CA ALA A 19 -12.380 -7.315 -5.752 1.00 0.00 C ATOM 252 C ALA A 19 -13.660 -7.914 -6.321 1.00 0.00 C ATOM 253 O ALA A 19 -13.882 -7.890 -7.532 1.00 0.00 O ATOM 254 CB ALA A 19 -12.425 -5.796 -5.830 1.00 0.00 C ATOM 0 H ALA A 19 -10.938 -7.279 -7.273 1.00 0.00 H new ATOM 0 HA ALA A 19 -12.306 -7.613 -4.706 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -13.307 -5.431 -5.303 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -11.529 -5.381 -5.369 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -12.472 -5.487 -6.874 1.00 0.00 H new ATOM 260 N GLN A 20 -14.499 -8.452 -5.442 1.00 0.00 N ATOM 261 CA GLN A 20 -15.758 -9.059 -5.859 1.00 0.00 C ATOM 262 C GLN A 20 -16.889 -8.036 -5.838 1.00 0.00 C ATOM 263 O GLN A 20 -17.733 -8.012 -6.733 1.00 0.00 O ATOM 264 CB GLN A 20 -16.105 -10.239 -4.949 1.00 0.00 C ATOM 265 CG GLN A 20 -15.180 -11.433 -5.122 1.00 0.00 C ATOM 266 CD GLN A 20 -14.999 -11.826 -6.575 1.00 0.00 C ATOM 267 OE1 GLN A 20 -15.744 -12.651 -7.105 1.00 0.00 O ATOM 268 NE2 GLN A 20 -14.005 -11.235 -7.229 1.00 0.00 N ATOM 0 H GLN A 20 -14.330 -8.480 -4.436 1.00 0.00 H new ATOM 0 HA GLN A 20 -15.638 -9.420 -6.881 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -16.069 -9.909 -3.911 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -17.130 -10.552 -5.149 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -14.207 -11.200 -4.689 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -15.581 -12.281 -4.567 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -13.412 -10.557 -6.751 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -13.835 -11.459 -8.209 1.00 0.00 H new ATOM 277 N ASN A 21 -16.899 -7.193 -4.811 1.00 0.00 N ATOM 278 CA ASN A 21 -17.927 -6.168 -4.674 1.00 0.00 C ATOM 279 C ASN A 21 -17.597 -4.948 -5.528 1.00 0.00 C ATOM 280 O ASN A 21 -16.436 -4.658 -5.818 1.00 0.00 O ATOM 281 CB ASN A 21 -18.072 -5.754 -3.208 1.00 0.00 C ATOM 282 CG ASN A 21 -17.935 -6.929 -2.259 1.00 0.00 C ATOM 283 OD1 ASN A 21 -18.923 -7.570 -1.901 1.00 0.00 O ATOM 284 ND2 ASN A 21 -16.706 -7.217 -1.847 1.00 0.00 N ATOM 0 H ASN A 21 -16.207 -7.199 -4.062 1.00 0.00 H new ATOM 0 HA ASN A 21 -18.871 -6.588 -5.021 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -17.316 -5.007 -2.968 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -19.044 -5.283 -3.061 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -16.552 -7.997 -1.208 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -15.916 -6.658 -2.170 1.00 0.00 H new ATOM 291 N PRO A 22 -18.641 -4.214 -5.941 1.00 0.00 N ATOM 292 CA PRO A 22 -18.487 -3.013 -6.767 1.00 0.00 C ATOM 293 C PRO A 22 -17.855 -1.858 -5.998 1.00 0.00 C ATOM 294 O PRO A 22 -17.145 -1.033 -6.573 1.00 0.00 O ATOM 295 CB PRO A 22 -19.925 -2.668 -7.163 1.00 0.00 C ATOM 296 CG PRO A 22 -20.767 -3.257 -6.083 1.00 0.00 C ATOM 297 CD PRO A 22 -20.052 -4.501 -5.634 1.00 0.00 C ATOM 0 HA PRO A 22 -17.826 -3.185 -7.616 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -20.068 -1.590 -7.233 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -20.179 -3.088 -8.136 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -20.888 -2.557 -5.257 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -21.766 -3.492 -6.451 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -20.202 -4.689 -4.571 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -20.408 -5.383 -6.167 1.00 0.00 H new ATOM 305 N ASP A 23 -18.117 -1.806 -4.697 1.00 0.00 N ATOM 306 CA ASP A 23 -17.571 -0.753 -3.849 1.00 0.00 C ATOM 307 C ASP A 23 -16.066 -0.924 -3.669 1.00 0.00 C ATOM 308 O ASP A 23 -15.335 0.054 -3.518 1.00 0.00 O ATOM 309 CB ASP A 23 -18.264 -0.756 -2.485 1.00 0.00 C ATOM 310 CG ASP A 23 -19.524 0.087 -2.474 1.00 0.00 C ATOM 311 OD1 ASP A 23 -20.310 -0.007 -3.440 1.00 0.00 O ATOM 312 OD2 ASP A 23 -19.724 0.841 -1.498 1.00 0.00 O ATOM 0 H ASP A 23 -18.704 -2.481 -4.207 1.00 0.00 H new ATOM 0 HA ASP A 23 -17.753 0.204 -4.339 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -18.514 -1.781 -2.210 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -17.573 -0.382 -1.729 1.00 0.00 H new ATOM 317 N GLU A 24 -15.612 -2.173 -3.685 1.00 0.00 N ATOM 318 CA GLU A 24 -14.194 -2.472 -3.522 1.00 0.00 C ATOM 319 C GLU A 24 -13.426 -2.187 -4.809 1.00 0.00 C ATOM 320 O GLU A 24 -14.003 -1.748 -5.805 1.00 0.00 O ATOM 321 CB GLU A 24 -14.002 -3.934 -3.113 1.00 0.00 C ATOM 322 CG GLU A 24 -14.721 -4.307 -1.828 1.00 0.00 C ATOM 323 CD GLU A 24 -14.164 -3.584 -0.617 1.00 0.00 C ATOM 324 OE1 GLU A 24 -12.961 -3.749 -0.328 1.00 0.00 O ATOM 325 OE2 GLU A 24 -14.932 -2.852 0.042 1.00 0.00 O ATOM 0 H GLU A 24 -16.205 -2.994 -3.809 1.00 0.00 H new ATOM 0 HA GLU A 24 -13.801 -1.828 -2.735 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -14.358 -4.577 -3.918 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -12.937 -4.132 -2.994 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -15.781 -4.075 -1.929 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -14.643 -5.383 -1.672 1.00 0.00 H new ATOM 332 N LEU A 25 -12.122 -2.439 -4.781 1.00 0.00 N ATOM 333 CA LEU A 25 -11.274 -2.210 -5.945 1.00 0.00 C ATOM 334 C LEU A 25 -10.173 -3.263 -6.033 1.00 0.00 C ATOM 335 O LEU A 25 -9.718 -3.785 -5.016 1.00 0.00 O ATOM 336 CB LEU A 25 -10.654 -0.812 -5.881 1.00 0.00 C ATOM 337 CG LEU A 25 -11.464 0.311 -6.529 1.00 0.00 C ATOM 338 CD1 LEU A 25 -10.707 1.628 -6.452 1.00 0.00 C ATOM 339 CD2 LEU A 25 -11.793 -0.034 -7.975 1.00 0.00 C ATOM 0 H LEU A 25 -11.629 -2.802 -3.965 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.896 -2.286 -6.837 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -10.489 -0.557 -4.834 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.675 -0.848 -6.358 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.400 0.421 -5.981 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -11.299 2.416 -6.918 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -10.523 1.882 -5.408 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -9.755 1.532 -6.975 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -12.370 0.777 -8.420 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -10.868 -0.172 -8.536 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.377 -0.954 -8.006 1.00 0.00 H new ATOM 351 N ASP A 26 -9.750 -3.568 -7.255 1.00 0.00 N ATOM 352 CA ASP A 26 -8.701 -4.556 -7.476 1.00 0.00 C ATOM 353 C ASP A 26 -7.341 -3.880 -7.625 1.00 0.00 C ATOM 354 O ASP A 26 -7.154 -3.020 -8.486 1.00 0.00 O ATOM 355 CB ASP A 26 -9.009 -5.389 -8.721 1.00 0.00 C ATOM 356 CG ASP A 26 -8.986 -4.562 -9.991 1.00 0.00 C ATOM 357 OD1 ASP A 26 -7.899 -4.425 -10.590 1.00 0.00 O ATOM 358 OD2 ASP A 26 -10.055 -4.050 -10.386 1.00 0.00 O ATOM 0 H ASP A 26 -10.118 -3.145 -8.107 1.00 0.00 H new ATOM 0 HA ASP A 26 -8.667 -5.214 -6.608 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -8.281 -6.196 -8.803 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -9.989 -5.853 -8.611 1.00 0.00 H new ATOM 363 N LEU A 27 -6.395 -4.275 -6.780 1.00 0.00 N ATOM 364 CA LEU A 27 -5.051 -3.707 -6.816 1.00 0.00 C ATOM 365 C LEU A 27 -4.224 -4.337 -7.932 1.00 0.00 C ATOM 366 O LEU A 27 -4.703 -5.208 -8.658 1.00 0.00 O ATOM 367 CB LEU A 27 -4.353 -3.912 -5.471 1.00 0.00 C ATOM 368 CG LEU A 27 -4.563 -2.810 -4.431 1.00 0.00 C ATOM 369 CD1 LEU A 27 -4.030 -3.247 -3.076 1.00 0.00 C ATOM 370 CD2 LEU A 27 -3.894 -1.519 -4.880 1.00 0.00 C ATOM 0 H LEU A 27 -6.533 -4.986 -6.062 1.00 0.00 H new ATOM 0 HA LEU A 27 -5.140 -2.639 -7.013 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.696 -4.855 -5.046 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.283 -4.015 -5.651 1.00 0.00 H new ATOM 0 HG LEU A 27 -5.633 -2.626 -4.335 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -4.188 -2.451 -2.349 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -4.555 -4.145 -2.751 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.964 -3.459 -3.156 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -4.054 -0.746 -4.128 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -2.825 -1.688 -5.005 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -4.324 -1.197 -5.828 1.00 0.00 H new ATOM 382 N SER A 28 -2.978 -3.892 -8.062 1.00 0.00 N ATOM 383 CA SER A 28 -2.084 -4.411 -9.090 1.00 0.00 C ATOM 384 C SER A 28 -0.638 -4.023 -8.799 1.00 0.00 C ATOM 385 O SER A 28 -0.280 -2.846 -8.836 1.00 0.00 O ATOM 386 CB SER A 28 -2.498 -3.887 -10.467 1.00 0.00 C ATOM 387 OG SER A 28 -3.584 -4.631 -10.991 1.00 0.00 O ATOM 0 H SER A 28 -2.565 -3.173 -7.468 1.00 0.00 H new ATOM 0 HA SER A 28 -2.157 -5.499 -9.086 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.776 -2.836 -10.391 1.00 0.00 H new ATOM 0 HB3 SER A 28 -1.651 -3.944 -11.151 1.00 0.00 H new ATOM 0 HG SER A 28 -3.955 -5.207 -10.290 1.00 0.00 H new ATOM 393 N ALA A 29 0.189 -5.022 -8.509 1.00 0.00 N ATOM 394 CA ALA A 29 1.597 -4.787 -8.213 1.00 0.00 C ATOM 395 C ALA A 29 2.206 -3.794 -9.197 1.00 0.00 C ATOM 396 O ALA A 29 2.296 -4.066 -10.394 1.00 0.00 O ATOM 397 CB ALA A 29 2.368 -6.098 -8.239 1.00 0.00 C ATOM 0 H ALA A 29 -0.092 -6.002 -8.473 1.00 0.00 H new ATOM 0 HA ALA A 29 1.666 -4.358 -7.214 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.418 -5.907 -8.016 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.956 -6.777 -7.492 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.283 -6.550 -9.227 1.00 0.00 H new ATOM 403 N GLY A 30 2.624 -2.640 -8.685 1.00 0.00 N ATOM 404 CA GLY A 30 3.218 -1.623 -9.533 1.00 0.00 C ATOM 405 C GLY A 30 2.266 -0.481 -9.824 1.00 0.00 C ATOM 406 O GLY A 30 2.528 0.349 -10.694 1.00 0.00 O ATOM 0 H GLY A 30 2.562 -2.391 -7.698 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.114 -1.231 -9.052 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.534 -2.077 -10.472 1.00 0.00 H new ATOM 410 N ASP A 31 1.155 -0.438 -9.095 1.00 0.00 N ATOM 411 CA ASP A 31 0.159 0.611 -9.280 1.00 0.00 C ATOM 412 C ASP A 31 0.384 1.753 -8.294 1.00 0.00 C ATOM 413 O ASP A 31 0.940 1.552 -7.214 1.00 0.00 O ATOM 414 CB ASP A 31 -1.250 0.041 -9.108 1.00 0.00 C ATOM 415 CG ASP A 31 -2.291 0.831 -9.876 1.00 0.00 C ATOM 416 OD1 ASP A 31 -2.257 2.078 -9.811 1.00 0.00 O ATOM 417 OD2 ASP A 31 -3.139 0.203 -10.543 1.00 0.00 O ATOM 0 H ASP A 31 0.922 -1.118 -8.371 1.00 0.00 H new ATOM 0 HA ASP A 31 0.263 1.003 -10.292 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -1.263 -0.996 -9.445 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -1.510 0.036 -8.049 1.00 0.00 H new ATOM 422 N ILE A 32 -0.051 2.949 -8.673 1.00 0.00 N ATOM 423 CA ILE A 32 0.102 4.123 -7.823 1.00 0.00 C ATOM 424 C ILE A 32 -1.244 4.585 -7.275 1.00 0.00 C ATOM 425 O ILE A 32 -2.181 4.837 -8.034 1.00 0.00 O ATOM 426 CB ILE A 32 0.761 5.288 -8.584 1.00 0.00 C ATOM 427 CG1 ILE A 32 2.060 4.823 -9.246 1.00 0.00 C ATOM 428 CG2 ILE A 32 1.028 6.453 -7.642 1.00 0.00 C ATOM 429 CD1 ILE A 32 3.168 4.523 -8.260 1.00 0.00 C ATOM 0 H ILE A 32 -0.513 3.131 -9.564 1.00 0.00 H new ATOM 0 HA ILE A 32 0.747 3.830 -6.995 1.00 0.00 H new ATOM 0 HB ILE A 32 0.078 5.626 -9.364 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.858 3.929 -9.836 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.400 5.592 -9.939 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.494 7.269 -8.195 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.087 6.797 -7.213 1.00 0.00 H new ATOM 0 HG23 ILE A 32 1.695 6.129 -6.843 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.058 4.199 -8.800 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.398 5.421 -7.687 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.847 3.732 -7.582 1.00 0.00 H new ATOM 441 N LEU A 33 -1.333 4.695 -5.955 1.00 0.00 N ATOM 442 CA LEU A 33 -2.564 5.130 -5.304 1.00 0.00 C ATOM 443 C LEU A 33 -2.262 6.039 -4.118 1.00 0.00 C ATOM 444 O LEU A 33 -1.172 5.992 -3.550 1.00 0.00 O ATOM 445 CB LEU A 33 -3.374 3.918 -4.839 1.00 0.00 C ATOM 446 CG LEU A 33 -3.514 2.777 -5.848 1.00 0.00 C ATOM 447 CD1 LEU A 33 -2.275 1.896 -5.834 1.00 0.00 C ATOM 448 CD2 LEU A 33 -4.760 1.954 -5.553 1.00 0.00 C ATOM 0 H LEU A 33 -0.567 4.489 -5.314 1.00 0.00 H new ATOM 0 HA LEU A 33 -3.149 5.694 -6.030 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -2.911 3.522 -3.935 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -4.373 4.257 -4.564 1.00 0.00 H new ATOM 0 HG LEU A 33 -3.615 3.209 -6.844 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -2.393 1.090 -6.558 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.401 2.493 -6.095 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -2.141 1.473 -4.839 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.844 1.147 -6.281 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -4.689 1.533 -4.550 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -5.641 2.592 -5.617 1.00 0.00 H new ATOM 460 N GLU A 34 -3.237 6.864 -3.747 1.00 0.00 N ATOM 461 CA GLU A 34 -3.074 7.783 -2.627 1.00 0.00 C ATOM 462 C GLU A 34 -3.945 7.361 -1.447 1.00 0.00 C ATOM 463 O GLU A 34 -5.166 7.262 -1.566 1.00 0.00 O ATOM 464 CB GLU A 34 -3.429 9.209 -3.053 1.00 0.00 C ATOM 465 CG GLU A 34 -2.284 9.945 -3.729 1.00 0.00 C ATOM 466 CD GLU A 34 -2.744 11.188 -4.466 1.00 0.00 C ATOM 467 OE1 GLU A 34 -3.867 11.174 -5.011 1.00 0.00 O ATOM 468 OE2 GLU A 34 -1.980 12.176 -4.496 1.00 0.00 O ATOM 0 H GLU A 34 -4.147 6.914 -4.205 1.00 0.00 H new ATOM 0 HA GLU A 34 -2.030 7.754 -2.315 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -4.280 9.175 -3.733 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -3.745 9.773 -2.176 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -1.544 10.225 -2.979 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -1.789 9.273 -4.431 1.00 0.00 H new ATOM 475 N VAL A 35 -3.307 7.114 -0.307 1.00 0.00 N ATOM 476 CA VAL A 35 -4.022 6.704 0.896 1.00 0.00 C ATOM 477 C VAL A 35 -4.739 7.886 1.539 1.00 0.00 C ATOM 478 O VAL A 35 -4.138 8.655 2.290 1.00 0.00 O ATOM 479 CB VAL A 35 -3.069 6.072 1.927 1.00 0.00 C ATOM 480 CG1 VAL A 35 -3.826 5.691 3.190 1.00 0.00 C ATOM 481 CG2 VAL A 35 -2.366 4.862 1.331 1.00 0.00 C ATOM 0 H VAL A 35 -2.296 7.191 -0.191 1.00 0.00 H new ATOM 0 HA VAL A 35 -4.758 5.960 0.589 1.00 0.00 H new ATOM 0 HB VAL A 35 -2.311 6.808 2.195 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -3.136 5.246 3.907 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -4.278 6.582 3.626 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -4.607 4.972 2.943 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -1.696 4.428 2.074 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -3.107 4.120 1.033 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -1.790 5.169 0.458 1.00 0.00 H new ATOM 491 N ILE A 36 -6.026 8.024 1.241 1.00 0.00 N ATOM 492 CA ILE A 36 -6.825 9.111 1.792 1.00 0.00 C ATOM 493 C ILE A 36 -7.018 8.944 3.296 1.00 0.00 C ATOM 494 O ILE A 36 -6.867 9.897 4.062 1.00 0.00 O ATOM 495 CB ILE A 36 -8.206 9.194 1.115 1.00 0.00 C ATOM 496 CG1 ILE A 36 -8.047 9.385 -0.395 1.00 0.00 C ATOM 497 CG2 ILE A 36 -9.022 10.330 1.714 1.00 0.00 C ATOM 498 CD1 ILE A 36 -7.343 10.670 -0.771 1.00 0.00 C ATOM 0 H ILE A 36 -6.538 7.396 0.621 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.278 10.034 1.598 1.00 0.00 H new ATOM 0 HB ILE A 36 -8.737 8.259 1.291 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -7.489 8.542 -0.803 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -9.032 9.370 -0.861 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -9.995 10.376 1.225 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -9.160 10.156 2.781 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -8.496 11.273 1.565 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -7.266 10.738 -1.856 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -7.911 11.520 -0.393 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -6.344 10.679 -0.335 1.00 0.00 H new ATOM 510 N LEU A 37 -7.351 7.728 3.712 1.00 0.00 N ATOM 511 CA LEU A 37 -7.563 7.434 5.126 1.00 0.00 C ATOM 512 C LEU A 37 -7.079 6.029 5.468 1.00 0.00 C ATOM 513 O LEU A 37 -7.043 5.148 4.609 1.00 0.00 O ATOM 514 CB LEU A 37 -9.044 7.577 5.480 1.00 0.00 C ATOM 515 CG LEU A 37 -9.396 7.437 6.961 1.00 0.00 C ATOM 516 CD1 LEU A 37 -9.216 8.765 7.680 1.00 0.00 C ATOM 517 CD2 LEU A 37 -10.821 6.929 7.125 1.00 0.00 C ATOM 0 H LEU A 37 -7.480 6.929 3.091 1.00 0.00 H new ATOM 0 HA LEU A 37 -6.986 8.149 5.712 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -9.387 8.553 5.136 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -9.605 6.828 4.921 1.00 0.00 H new ATOM 0 HG LEU A 37 -8.718 6.710 7.409 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -9.471 8.646 8.733 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -8.179 9.089 7.592 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -9.869 9.513 7.231 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -11.054 6.835 8.186 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -11.513 7.632 6.662 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -10.918 5.955 6.645 1.00 0.00 H new ATOM 529 N GLU A 38 -6.711 5.826 6.730 1.00 0.00 N ATOM 530 CA GLU A 38 -6.231 4.527 7.185 1.00 0.00 C ATOM 531 C GLU A 38 -7.279 3.833 8.051 1.00 0.00 C ATOM 532 O GLU A 38 -7.766 4.399 9.029 1.00 0.00 O ATOM 533 CB GLU A 38 -4.929 4.686 7.972 1.00 0.00 C ATOM 534 CG GLU A 38 -3.775 5.217 7.137 1.00 0.00 C ATOM 535 CD GLU A 38 -3.847 6.717 6.929 1.00 0.00 C ATOM 536 OE1 GLU A 38 -3.394 7.463 7.823 1.00 0.00 O ATOM 537 OE2 GLU A 38 -4.356 7.145 5.872 1.00 0.00 O ATOM 0 H GLU A 38 -6.736 6.544 7.454 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.043 3.910 6.306 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.101 5.361 8.810 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.648 3.720 8.393 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -2.833 4.966 7.625 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.774 4.719 6.167 1.00 0.00 H new ATOM 544 N GLY A 39 -7.622 2.602 7.683 1.00 0.00 N ATOM 545 CA GLY A 39 -8.610 1.851 8.435 1.00 0.00 C ATOM 546 C GLY A 39 -7.996 1.067 9.577 1.00 0.00 C ATOM 547 O GLY A 39 -7.077 0.275 9.371 1.00 0.00 O ATOM 0 H GLY A 39 -7.233 2.112 6.878 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -9.359 2.537 8.831 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -9.128 1.165 7.765 1.00 0.00 H new ATOM 551 N GLU A 40 -8.504 1.289 10.786 1.00 0.00 N ATOM 552 CA GLU A 40 -7.997 0.598 11.966 1.00 0.00 C ATOM 553 C GLU A 40 -8.148 -0.913 11.819 1.00 0.00 C ATOM 554 O GLU A 40 -7.254 -1.676 12.184 1.00 0.00 O ATOM 555 CB GLU A 40 -8.732 1.076 13.219 1.00 0.00 C ATOM 556 CG GLU A 40 -8.616 2.572 13.460 1.00 0.00 C ATOM 557 CD GLU A 40 -8.825 2.947 14.915 1.00 0.00 C ATOM 558 OE1 GLU A 40 -7.912 2.696 15.730 1.00 0.00 O ATOM 559 OE2 GLU A 40 -9.901 3.491 15.238 1.00 0.00 O ATOM 0 H GLU A 40 -9.265 1.941 10.974 1.00 0.00 H new ATOM 0 HA GLU A 40 -6.937 0.831 12.064 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -9.786 0.811 13.135 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -8.338 0.545 14.086 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.632 2.913 13.139 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -9.350 3.093 12.845 1.00 0.00 H new ATOM 566 N ASP A 41 -9.287 -1.338 11.282 1.00 0.00 N ATOM 567 CA ASP A 41 -9.557 -2.757 11.086 1.00 0.00 C ATOM 568 C ASP A 41 -8.628 -3.346 10.029 1.00 0.00 C ATOM 569 O ASP A 41 -8.115 -4.453 10.186 1.00 0.00 O ATOM 570 CB ASP A 41 -11.015 -2.969 10.677 1.00 0.00 C ATOM 571 CG ASP A 41 -11.955 -2.981 11.867 1.00 0.00 C ATOM 572 OD1 ASP A 41 -11.638 -3.662 12.865 1.00 0.00 O ATOM 573 OD2 ASP A 41 -13.007 -2.312 11.800 1.00 0.00 O ATOM 0 H ASP A 41 -10.038 -0.720 10.975 1.00 0.00 H new ATOM 0 HA ASP A 41 -9.375 -3.270 12.030 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -11.315 -2.179 9.989 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -11.104 -3.912 10.138 1.00 0.00 H new ATOM 578 N GLY A 42 -8.419 -2.598 8.950 1.00 0.00 N ATOM 579 CA GLY A 42 -7.553 -3.063 7.881 1.00 0.00 C ATOM 580 C GLY A 42 -7.946 -2.499 6.530 1.00 0.00 C ATOM 581 O GLY A 42 -7.105 -2.351 5.644 1.00 0.00 O ATOM 0 H GLY A 42 -8.833 -1.679 8.797 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -6.524 -2.782 8.103 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -7.584 -4.152 7.840 1.00 0.00 H new ATOM 585 N TRP A 43 -9.227 -2.186 6.372 1.00 0.00 N ATOM 586 CA TRP A 43 -9.730 -1.637 5.117 1.00 0.00 C ATOM 587 C TRP A 43 -9.194 -0.229 4.886 1.00 0.00 C ATOM 588 O TRP A 43 -9.618 0.722 5.543 1.00 0.00 O ATOM 589 CB TRP A 43 -11.259 -1.620 5.121 1.00 0.00 C ATOM 590 CG TRP A 43 -11.869 -2.961 4.846 1.00 0.00 C ATOM 591 CD1 TRP A 43 -12.782 -3.620 5.619 1.00 0.00 C ATOM 592 CD2 TRP A 43 -11.608 -3.807 3.721 1.00 0.00 C ATOM 593 NE1 TRP A 43 -13.104 -4.825 5.041 1.00 0.00 N ATOM 594 CE2 TRP A 43 -12.398 -4.963 3.876 1.00 0.00 C ATOM 595 CE3 TRP A 43 -10.785 -3.700 2.596 1.00 0.00 C ATOM 596 CZ2 TRP A 43 -12.386 -6.002 2.949 1.00 0.00 C ATOM 597 CZ3 TRP A 43 -10.775 -4.732 1.677 1.00 0.00 C ATOM 598 CH2 TRP A 43 -11.572 -5.870 1.858 1.00 0.00 C ATOM 0 H TRP A 43 -9.936 -2.303 7.096 1.00 0.00 H new ATOM 0 HA TRP A 43 -9.383 -2.275 4.304 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -11.609 -1.262 6.089 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -11.609 -0.909 4.373 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -13.191 -3.249 6.547 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -13.762 -5.506 5.419 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -10.168 -2.826 2.448 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -12.998 -6.881 3.087 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -10.142 -4.660 0.805 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -11.543 -6.659 1.121 1.00 0.00 H new ATOM 609 N TRP A 44 -8.261 -0.102 3.949 1.00 0.00 N ATOM 610 CA TRP A 44 -7.667 1.192 3.632 1.00 0.00 C ATOM 611 C TRP A 44 -8.431 1.879 2.505 1.00 0.00 C ATOM 612 O TRP A 44 -8.984 1.221 1.623 1.00 0.00 O ATOM 613 CB TRP A 44 -6.199 1.020 3.238 1.00 0.00 C ATOM 614 CG TRP A 44 -5.281 0.889 4.415 1.00 0.00 C ATOM 615 CD1 TRP A 44 -5.547 0.257 5.596 1.00 0.00 C ATOM 616 CD2 TRP A 44 -3.949 1.404 4.525 1.00 0.00 C ATOM 617 NE1 TRP A 44 -4.461 0.348 6.433 1.00 0.00 N ATOM 618 CE2 TRP A 44 -3.468 1.046 5.799 1.00 0.00 C ATOM 619 CE3 TRP A 44 -3.116 2.131 3.670 1.00 0.00 C ATOM 620 CZ2 TRP A 44 -2.192 1.392 6.237 1.00 0.00 C ATOM 621 CZ3 TRP A 44 -1.851 2.474 4.105 1.00 0.00 C ATOM 622 CH2 TRP A 44 -1.398 2.104 5.379 1.00 0.00 C ATOM 0 H TRP A 44 -7.900 -0.879 3.396 1.00 0.00 H new ATOM 0 HA TRP A 44 -7.726 1.819 4.522 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -6.100 0.136 2.609 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -5.889 1.875 2.637 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -6.475 -0.241 5.837 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -4.404 -0.041 7.374 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -3.456 2.420 2.686 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -1.842 1.109 7.218 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -1.200 3.037 3.453 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -0.403 2.386 5.690 1.00 0.00 H new ATOM 633 N THR A 45 -8.459 3.208 2.539 1.00 0.00 N ATOM 634 CA THR A 45 -9.156 3.984 1.522 1.00 0.00 C ATOM 635 C THR A 45 -8.171 4.647 0.565 1.00 0.00 C ATOM 636 O THR A 45 -7.368 5.489 0.969 1.00 0.00 O ATOM 637 CB THR A 45 -10.047 5.069 2.155 1.00 0.00 C ATOM 638 OG1 THR A 45 -10.987 4.468 3.053 1.00 0.00 O ATOM 639 CG2 THR A 45 -10.791 5.852 1.084 1.00 0.00 C ATOM 0 H THR A 45 -8.006 3.769 3.261 1.00 0.00 H new ATOM 0 HA THR A 45 -9.784 3.286 0.968 1.00 0.00 H new ATOM 0 HB THR A 45 -9.407 5.757 2.706 1.00 0.00 H new ATOM 0 HG1 THR A 45 -11.389 3.682 2.628 1.00 0.00 H new ATOM 0 HG21 THR A 45 -11.414 6.612 1.556 1.00 0.00 H new ATOM 0 HG22 THR A 45 -10.073 6.332 0.419 1.00 0.00 H new ATOM 0 HG23 THR A 45 -11.421 5.173 0.508 1.00 0.00 H new ATOM 647 N VAL A 46 -8.237 4.263 -0.706 1.00 0.00 N ATOM 648 CA VAL A 46 -7.352 4.821 -1.721 1.00 0.00 C ATOM 649 C VAL A 46 -8.140 5.298 -2.935 1.00 0.00 C ATOM 650 O VAL A 46 -9.185 4.738 -3.267 1.00 0.00 O ATOM 651 CB VAL A 46 -6.300 3.792 -2.176 1.00 0.00 C ATOM 652 CG1 VAL A 46 -5.436 3.357 -1.002 1.00 0.00 C ATOM 653 CG2 VAL A 46 -6.975 2.594 -2.826 1.00 0.00 C ATOM 0 H VAL A 46 -8.895 3.567 -1.057 1.00 0.00 H new ATOM 0 HA VAL A 46 -6.844 5.671 -1.265 1.00 0.00 H new ATOM 0 HB VAL A 46 -5.653 4.262 -2.917 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.699 2.630 -1.343 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -4.925 4.225 -0.585 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -6.065 2.904 -0.236 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -6.218 1.877 -3.142 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -7.646 2.121 -2.109 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -7.546 2.925 -3.694 1.00 0.00 H new ATOM 663 N GLU A 47 -7.632 6.334 -3.595 1.00 0.00 N ATOM 664 CA GLU A 47 -8.290 6.885 -4.774 1.00 0.00 C ATOM 665 C GLU A 47 -7.570 6.457 -6.049 1.00 0.00 C ATOM 666 O GLU A 47 -6.406 6.799 -6.262 1.00 0.00 O ATOM 667 CB GLU A 47 -8.338 8.413 -4.690 1.00 0.00 C ATOM 668 CG GLU A 47 -9.532 9.024 -5.405 1.00 0.00 C ATOM 669 CD GLU A 47 -9.344 10.499 -5.698 1.00 0.00 C ATOM 670 OE1 GLU A 47 -8.541 10.828 -6.596 1.00 0.00 O ATOM 671 OE2 GLU A 47 -10.000 11.325 -5.029 1.00 0.00 O ATOM 0 H GLU A 47 -6.768 6.808 -3.334 1.00 0.00 H new ATOM 0 HA GLU A 47 -9.308 6.497 -4.805 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -8.362 8.710 -3.642 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -7.422 8.821 -5.117 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -9.703 8.491 -6.340 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -10.424 8.890 -4.794 1.00 0.00 H new ATOM 678 N ARG A 48 -8.270 5.707 -6.893 1.00 0.00 N ATOM 679 CA ARG A 48 -7.697 5.231 -8.147 1.00 0.00 C ATOM 680 C ARG A 48 -8.720 5.310 -9.276 1.00 0.00 C ATOM 681 O ARG A 48 -9.908 5.066 -9.070 1.00 0.00 O ATOM 682 CB ARG A 48 -7.204 3.791 -7.992 1.00 0.00 C ATOM 683 CG ARG A 48 -6.072 3.430 -8.939 1.00 0.00 C ATOM 684 CD ARG A 48 -5.983 1.927 -9.154 1.00 0.00 C ATOM 685 NE ARG A 48 -7.204 1.386 -9.746 1.00 0.00 N ATOM 686 CZ ARG A 48 -7.381 0.097 -10.016 1.00 0.00 C ATOM 687 NH1 ARG A 48 -6.421 -0.778 -9.748 1.00 0.00 N ATOM 688 NH2 ARG A 48 -8.520 -0.318 -10.555 1.00 0.00 N ATOM 0 H ARG A 48 -9.234 5.416 -6.732 1.00 0.00 H new ATOM 0 HA ARG A 48 -6.853 5.873 -8.399 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -6.870 3.639 -6.966 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -8.038 3.110 -8.160 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -6.225 3.927 -9.897 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -5.128 3.798 -8.536 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -5.136 1.703 -9.802 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -5.794 1.435 -8.200 1.00 0.00 H new ATOM 0 HE ARG A 48 -7.962 2.033 -9.964 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -5.544 -0.462 -9.334 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -6.560 -1.767 -9.956 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -9.260 0.352 -10.762 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -8.655 -1.308 -10.762 1.00 0.00 H new ATOM 702 N ASN A 49 -8.249 5.654 -10.471 1.00 0.00 N ATOM 703 CA ASN A 49 -9.122 5.768 -11.633 1.00 0.00 C ATOM 704 C ASN A 49 -10.292 6.704 -11.346 1.00 0.00 C ATOM 705 O ASN A 49 -11.388 6.527 -11.876 1.00 0.00 O ATOM 706 CB ASN A 49 -9.647 4.389 -12.039 1.00 0.00 C ATOM 707 CG ASN A 49 -10.034 4.326 -13.504 1.00 0.00 C ATOM 708 OD1 ASN A 49 -11.204 4.146 -13.841 1.00 0.00 O ATOM 709 ND2 ASN A 49 -9.050 4.474 -14.383 1.00 0.00 N ATOM 0 H ASN A 49 -7.268 5.858 -10.659 1.00 0.00 H new ATOM 0 HA ASN A 49 -8.539 6.185 -12.454 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -8.884 3.638 -11.835 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -10.513 4.138 -11.426 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -9.250 4.441 -15.383 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -8.094 4.621 -14.059 1.00 0.00 H new ATOM 716 N GLY A 50 -10.050 7.703 -10.502 1.00 0.00 N ATOM 717 CA GLY A 50 -11.091 8.654 -10.159 1.00 0.00 C ATOM 718 C GLY A 50 -12.210 8.022 -9.353 1.00 0.00 C ATOM 719 O GLY A 50 -13.211 8.673 -9.055 1.00 0.00 O ATOM 0 H GLY A 50 -9.151 7.870 -10.050 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -10.656 9.475 -9.589 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -11.503 9.083 -11.073 1.00 0.00 H new ATOM 723 N GLN A 51 -12.040 6.752 -9.003 1.00 0.00 N ATOM 724 CA GLN A 51 -13.045 6.032 -8.229 1.00 0.00 C ATOM 725 C GLN A 51 -12.511 5.669 -6.847 1.00 0.00 C ATOM 726 O GLN A 51 -11.304 5.515 -6.658 1.00 0.00 O ATOM 727 CB GLN A 51 -13.479 4.766 -8.970 1.00 0.00 C ATOM 728 CG GLN A 51 -12.635 3.547 -8.637 1.00 0.00 C ATOM 729 CD GLN A 51 -12.559 2.559 -9.785 1.00 0.00 C ATOM 730 OE1 GLN A 51 -11.541 2.464 -10.471 1.00 0.00 O ATOM 731 NE2 GLN A 51 -13.639 1.817 -10.000 1.00 0.00 N ATOM 0 H GLN A 51 -11.216 6.200 -9.243 1.00 0.00 H new ATOM 0 HA GLN A 51 -13.908 6.686 -8.104 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -14.521 4.553 -8.729 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -13.431 4.949 -10.043 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -11.628 3.868 -8.372 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -13.052 3.049 -7.761 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -14.461 1.929 -9.407 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -13.647 1.135 -10.759 1.00 0.00 H new ATOM 740 N ARG A 52 -13.417 5.535 -5.885 1.00 0.00 N ATOM 741 CA ARG A 52 -13.037 5.192 -4.520 1.00 0.00 C ATOM 742 C ARG A 52 -13.276 3.710 -4.245 1.00 0.00 C ATOM 743 O ARG A 52 -14.322 3.164 -4.594 1.00 0.00 O ATOM 744 CB ARG A 52 -13.825 6.040 -3.520 1.00 0.00 C ATOM 745 CG ARG A 52 -13.076 6.307 -2.224 1.00 0.00 C ATOM 746 CD ARG A 52 -13.891 7.174 -1.278 1.00 0.00 C ATOM 747 NE ARG A 52 -15.183 6.572 -0.960 1.00 0.00 N ATOM 748 CZ ARG A 52 -15.982 7.012 0.006 1.00 0.00 C ATOM 749 NH1 ARG A 52 -15.622 8.053 0.744 1.00 0.00 N ATOM 750 NH2 ARG A 52 -17.143 6.412 0.234 1.00 0.00 N ATOM 0 H ARG A 52 -14.420 5.659 -6.025 1.00 0.00 H new ATOM 0 HA ARG A 52 -11.973 5.399 -4.403 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -14.080 6.992 -3.985 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -14.764 5.536 -3.290 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -12.838 5.361 -1.738 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -12.129 6.799 -2.445 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -13.329 7.334 -0.358 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -14.049 8.154 -1.729 1.00 0.00 H new ATOM 0 HE ARG A 52 -15.489 5.769 -1.510 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -14.731 8.517 0.570 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -16.237 8.390 1.485 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -17.423 5.612 -0.333 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -17.755 6.751 0.976 1.00 0.00 H new ATOM 764 N GLY A 53 -12.297 3.064 -3.618 1.00 0.00 N ATOM 765 CA GLY A 53 -12.420 1.652 -3.308 1.00 0.00 C ATOM 766 C GLY A 53 -11.712 1.277 -2.021 1.00 0.00 C ATOM 767 O GLY A 53 -10.873 2.028 -1.524 1.00 0.00 O ATOM 0 H GLY A 53 -11.421 3.494 -3.320 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -13.475 1.391 -3.228 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -12.009 1.066 -4.130 1.00 0.00 H new ATOM 771 N PHE A 54 -12.053 0.113 -1.478 1.00 0.00 N ATOM 772 CA PHE A 54 -11.446 -0.359 -0.239 1.00 0.00 C ATOM 773 C PHE A 54 -10.561 -1.575 -0.495 1.00 0.00 C ATOM 774 O PHE A 54 -11.005 -2.571 -1.067 1.00 0.00 O ATOM 775 CB PHE A 54 -12.529 -0.709 0.784 1.00 0.00 C ATOM 776 CG PHE A 54 -13.436 0.442 1.114 1.00 0.00 C ATOM 777 CD1 PHE A 54 -12.925 1.609 1.660 1.00 0.00 C ATOM 778 CD2 PHE A 54 -14.799 0.357 0.879 1.00 0.00 C ATOM 779 CE1 PHE A 54 -13.758 2.669 1.965 1.00 0.00 C ATOM 780 CE2 PHE A 54 -15.636 1.414 1.183 1.00 0.00 C ATOM 781 CZ PHE A 54 -15.115 2.572 1.725 1.00 0.00 C ATOM 0 H PHE A 54 -12.746 -0.520 -1.876 1.00 0.00 H new ATOM 0 HA PHE A 54 -10.825 0.443 0.160 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -13.128 -1.534 0.399 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -12.053 -1.060 1.699 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -11.865 1.691 1.849 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -15.212 -0.546 0.453 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -13.348 3.573 2.391 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -16.697 1.334 0.997 1.00 0.00 H new ATOM 0 HZ PHE A 54 -15.767 3.400 1.961 1.00 0.00 H new ATOM 791 N VAL A 55 -9.305 -1.486 -0.068 1.00 0.00 N ATOM 792 CA VAL A 55 -8.356 -2.578 -0.251 1.00 0.00 C ATOM 793 C VAL A 55 -7.487 -2.763 0.988 1.00 0.00 C ATOM 794 O VAL A 55 -7.216 -1.822 1.733 1.00 0.00 O ATOM 795 CB VAL A 55 -7.448 -2.335 -1.471 1.00 0.00 C ATOM 796 CG1 VAL A 55 -8.281 -2.160 -2.731 1.00 0.00 C ATOM 797 CG2 VAL A 55 -6.557 -1.123 -1.238 1.00 0.00 C ATOM 0 H VAL A 55 -8.921 -0.669 0.407 1.00 0.00 H new ATOM 0 HA VAL A 55 -8.942 -3.482 -0.419 1.00 0.00 H new ATOM 0 HB VAL A 55 -6.809 -3.208 -1.606 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -7.622 -1.989 -3.582 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -8.872 -3.059 -2.904 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -8.947 -1.306 -2.611 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -5.922 -0.965 -2.110 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -7.177 -0.241 -1.077 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.933 -1.293 -0.361 1.00 0.00 H new ATOM 807 N PRO A 56 -7.037 -4.007 1.214 1.00 0.00 N ATOM 808 CA PRO A 56 -6.190 -4.345 2.362 1.00 0.00 C ATOM 809 C PRO A 56 -4.789 -3.755 2.243 1.00 0.00 C ATOM 810 O PRO A 56 -4.147 -3.860 1.198 1.00 0.00 O ATOM 811 CB PRO A 56 -6.131 -5.874 2.320 1.00 0.00 C ATOM 812 CG PRO A 56 -6.378 -6.224 0.894 1.00 0.00 C ATOM 813 CD PRO A 56 -7.320 -5.177 0.367 1.00 0.00 C ATOM 0 HA PRO A 56 -6.588 -3.945 3.294 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -5.161 -6.242 2.656 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -6.883 -6.317 2.972 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -5.447 -6.232 0.327 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -6.813 -7.220 0.806 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -7.136 -4.965 -0.686 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -8.360 -5.493 0.452 1.00 0.00 H new ATOM 821 N GLY A 57 -4.320 -3.133 3.320 1.00 0.00 N ATOM 822 CA GLY A 57 -2.997 -2.536 3.315 1.00 0.00 C ATOM 823 C GLY A 57 -1.908 -3.540 2.994 1.00 0.00 C ATOM 824 O GLY A 57 -0.903 -3.198 2.372 1.00 0.00 O ATOM 0 H GLY A 57 -4.832 -3.032 4.196 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.969 -1.728 2.583 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -2.800 -2.090 4.290 1.00 0.00 H new ATOM 828 N SER A 58 -2.108 -4.783 3.421 1.00 0.00 N ATOM 829 CA SER A 58 -1.132 -5.840 3.180 1.00 0.00 C ATOM 830 C SER A 58 -0.675 -5.836 1.724 1.00 0.00 C ATOM 831 O SER A 58 0.393 -6.352 1.396 1.00 0.00 O ATOM 832 CB SER A 58 -1.727 -7.203 3.536 1.00 0.00 C ATOM 833 OG SER A 58 -2.153 -7.236 4.887 1.00 0.00 O ATOM 0 H SER A 58 -2.936 -5.083 3.935 1.00 0.00 H new ATOM 0 HA SER A 58 -0.266 -5.653 3.815 1.00 0.00 H new ATOM 0 HB2 SER A 58 -2.571 -7.418 2.880 1.00 0.00 H new ATOM 0 HB3 SER A 58 -0.985 -7.983 3.366 1.00 0.00 H new ATOM 0 HG SER A 58 -2.531 -8.117 5.089 1.00 0.00 H new ATOM 839 N TYR A 59 -1.493 -5.251 0.856 1.00 0.00 N ATOM 840 CA TYR A 59 -1.176 -5.182 -0.566 1.00 0.00 C ATOM 841 C TYR A 59 -0.715 -3.780 -0.953 1.00 0.00 C ATOM 842 O TYR A 59 -0.927 -3.334 -2.081 1.00 0.00 O ATOM 843 CB TYR A 59 -2.394 -5.580 -1.401 1.00 0.00 C ATOM 844 CG TYR A 59 -2.767 -7.039 -1.271 1.00 0.00 C ATOM 845 CD1 TYR A 59 -3.145 -7.574 -0.046 1.00 0.00 C ATOM 846 CD2 TYR A 59 -2.742 -7.884 -2.375 1.00 0.00 C ATOM 847 CE1 TYR A 59 -3.486 -8.907 0.077 1.00 0.00 C ATOM 848 CE2 TYR A 59 -3.083 -9.218 -2.261 1.00 0.00 C ATOM 849 CZ TYR A 59 -3.453 -9.725 -1.033 1.00 0.00 C ATOM 850 OH TYR A 59 -3.793 -11.053 -0.915 1.00 0.00 O ATOM 0 H TYR A 59 -2.380 -4.818 1.112 1.00 0.00 H new ATOM 0 HA TYR A 59 -0.363 -5.880 -0.766 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -3.245 -4.968 -1.101 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -2.194 -5.357 -2.449 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -3.173 -6.937 0.825 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -2.451 -7.491 -3.338 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -3.777 -9.307 1.037 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -3.060 -9.860 -3.129 1.00 0.00 H new ATOM 0 HH TYR A 59 -3.719 -11.489 -1.790 1.00 0.00 H new ATOM 860 N LEU A 60 -0.082 -3.091 -0.010 1.00 0.00 N ATOM 861 CA LEU A 60 0.411 -1.739 -0.251 1.00 0.00 C ATOM 862 C LEU A 60 1.809 -1.558 0.330 1.00 0.00 C ATOM 863 O LEU A 60 2.215 -2.288 1.233 1.00 0.00 O ATOM 864 CB LEU A 60 -0.544 -0.711 0.358 1.00 0.00 C ATOM 865 CG LEU A 60 -1.929 -0.619 -0.284 1.00 0.00 C ATOM 866 CD1 LEU A 60 -2.850 0.252 0.557 1.00 0.00 C ATOM 867 CD2 LEU A 60 -1.825 -0.074 -1.701 1.00 0.00 C ATOM 0 H LEU A 60 0.102 -3.446 0.928 1.00 0.00 H new ATOM 0 HA LEU A 60 0.463 -1.584 -1.329 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -0.670 -0.944 1.415 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -0.073 0.271 0.302 1.00 0.00 H new ATOM 0 HG LEU A 60 -2.354 -1.622 -0.332 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -3.831 0.306 0.085 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -2.950 -0.180 1.553 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -2.430 1.255 0.637 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -2.820 -0.015 -2.142 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -1.380 0.921 -1.677 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -1.201 -0.736 -2.301 1.00 0.00 H new ATOM 879 N GLU A 61 2.540 -0.579 -0.194 1.00 0.00 N ATOM 880 CA GLU A 61 3.893 -0.302 0.274 1.00 0.00 C ATOM 881 C GLU A 61 4.185 1.195 0.236 1.00 0.00 C ATOM 882 O GLU A 61 3.728 1.907 -0.658 1.00 0.00 O ATOM 883 CB GLU A 61 4.916 -1.055 -0.579 1.00 0.00 C ATOM 884 CG GLU A 61 6.358 -0.723 -0.233 1.00 0.00 C ATOM 885 CD GLU A 61 7.328 -1.797 -0.686 1.00 0.00 C ATOM 886 OE1 GLU A 61 7.622 -1.859 -1.898 1.00 0.00 O ATOM 887 OE2 GLU A 61 7.794 -2.575 0.173 1.00 0.00 O ATOM 0 H GLU A 61 2.218 0.035 -0.942 1.00 0.00 H new ATOM 0 HA GLU A 61 3.971 -0.644 1.306 1.00 0.00 H new ATOM 0 HB2 GLU A 61 4.759 -2.127 -0.458 1.00 0.00 H new ATOM 0 HB3 GLU A 61 4.741 -0.824 -1.630 1.00 0.00 H new ATOM 0 HG2 GLU A 61 6.630 0.226 -0.696 1.00 0.00 H new ATOM 0 HG3 GLU A 61 6.448 -0.589 0.845 1.00 0.00 H new ATOM 894 N LYS A 62 4.951 1.667 1.214 1.00 0.00 N ATOM 895 CA LYS A 62 5.307 3.079 1.294 1.00 0.00 C ATOM 896 C LYS A 62 6.445 3.409 0.334 1.00 0.00 C ATOM 897 O LYS A 62 7.514 2.800 0.390 1.00 0.00 O ATOM 898 CB LYS A 62 5.711 3.444 2.725 1.00 0.00 C ATOM 899 CG LYS A 62 5.625 4.931 3.020 1.00 0.00 C ATOM 900 CD LYS A 62 6.318 5.281 4.326 1.00 0.00 C ATOM 901 CE LYS A 62 5.374 5.149 5.512 1.00 0.00 C ATOM 902 NZ LYS A 62 4.398 6.272 5.571 1.00 0.00 N ATOM 0 H LYS A 62 5.337 1.092 1.963 1.00 0.00 H new ATOM 0 HA LYS A 62 4.433 3.665 1.009 1.00 0.00 H new ATOM 0 HB2 LYS A 62 5.070 2.906 3.423 1.00 0.00 H new ATOM 0 HB3 LYS A 62 6.732 3.105 2.903 1.00 0.00 H new ATOM 0 HG2 LYS A 62 6.080 5.492 2.204 1.00 0.00 H new ATOM 0 HG3 LYS A 62 4.579 5.233 3.070 1.00 0.00 H new ATOM 0 HD2 LYS A 62 7.178 4.626 4.470 1.00 0.00 H new ATOM 0 HD3 LYS A 62 6.699 6.301 4.275 1.00 0.00 H new ATOM 0 HE2 LYS A 62 4.836 4.203 5.445 1.00 0.00 H new ATOM 0 HE3 LYS A 62 5.952 5.122 6.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 4.318 6.612 6.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 4.725 7.048 4.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 3.468 5.942 5.242 1.00 0.00 H new ATOM 916 N LEU A 63 6.209 4.376 -0.546 1.00 0.00 N ATOM 917 CA LEU A 63 7.215 4.788 -1.518 1.00 0.00 C ATOM 918 C LEU A 63 8.040 5.955 -0.987 1.00 0.00 C ATOM 919 O LEU A 63 8.304 6.920 -1.705 1.00 0.00 O ATOM 920 CB LEU A 63 6.547 5.180 -2.838 1.00 0.00 C ATOM 921 CG LEU A 63 5.740 4.083 -3.533 1.00 0.00 C ATOM 922 CD1 LEU A 63 4.647 4.691 -4.398 1.00 0.00 C ATOM 923 CD2 LEU A 63 6.653 3.197 -4.368 1.00 0.00 C ATOM 0 H LEU A 63 5.330 4.889 -0.606 1.00 0.00 H new ATOM 0 HA LEU A 63 7.883 3.944 -1.692 1.00 0.00 H new ATOM 0 HB2 LEU A 63 5.886 6.026 -2.650 1.00 0.00 H new ATOM 0 HB3 LEU A 63 7.320 5.525 -3.525 1.00 0.00 H new ATOM 0 HG LEU A 63 5.268 3.466 -2.768 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.083 3.895 -4.885 1.00 0.00 H new ATOM 0 HD12 LEU A 63 3.976 5.282 -3.775 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.097 5.332 -5.156 1.00 0.00 H new ATOM 0 HD21 LEU A 63 6.062 2.422 -4.855 1.00 0.00 H new ATOM 0 HD22 LEU A 63 7.154 3.801 -5.125 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.399 2.733 -3.723 1.00 0.00 H new ATOM 935 N SER A 64 8.447 5.860 0.275 1.00 0.00 N ATOM 936 CA SER A 64 9.241 6.909 0.904 1.00 0.00 C ATOM 937 C SER A 64 10.732 6.613 0.774 1.00 0.00 C ATOM 938 O SER A 64 11.182 5.502 1.050 1.00 0.00 O ATOM 939 CB SER A 64 8.864 7.048 2.380 1.00 0.00 C ATOM 940 OG SER A 64 9.419 5.995 3.149 1.00 0.00 O ATOM 0 H SER A 64 8.240 5.067 0.882 1.00 0.00 H new ATOM 0 HA SER A 64 9.028 7.848 0.392 1.00 0.00 H new ATOM 0 HB2 SER A 64 9.218 8.006 2.760 1.00 0.00 H new ATOM 0 HB3 SER A 64 7.779 7.045 2.483 1.00 0.00 H new ATOM 0 HG SER A 64 9.165 6.107 4.089 1.00 0.00 H new ATOM 946 N GLY A 65 11.494 7.617 0.351 1.00 0.00 N ATOM 947 CA GLY A 65 12.926 7.446 0.191 1.00 0.00 C ATOM 948 C GLY A 65 13.630 7.189 1.509 1.00 0.00 C ATOM 949 O GLY A 65 13.720 6.054 1.979 1.00 0.00 O ATOM 0 H GLY A 65 11.145 8.546 0.116 1.00 0.00 H new ATOM 0 HA2 GLY A 65 13.116 6.614 -0.487 1.00 0.00 H new ATOM 0 HA3 GLY A 65 13.346 8.338 -0.274 1.00 0.00 H new ATOM 953 N PRO A 66 14.147 8.261 2.127 1.00 0.00 N ATOM 954 CA PRO A 66 14.856 8.172 3.407 1.00 0.00 C ATOM 955 C PRO A 66 13.924 7.832 4.564 1.00 0.00 C ATOM 956 O PRO A 66 12.706 7.970 4.454 1.00 0.00 O ATOM 957 CB PRO A 66 15.442 9.575 3.586 1.00 0.00 C ATOM 958 CG PRO A 66 14.545 10.464 2.795 1.00 0.00 C ATOM 959 CD PRO A 66 14.077 9.644 1.625 1.00 0.00 C ATOM 0 HA PRO A 66 15.605 7.380 3.404 1.00 0.00 H new ATOM 0 HB2 PRO A 66 15.461 9.865 4.637 1.00 0.00 H new ATOM 0 HB3 PRO A 66 16.469 9.624 3.223 1.00 0.00 H new ATOM 0 HG2 PRO A 66 13.702 10.803 3.397 1.00 0.00 H new ATOM 0 HG3 PRO A 66 15.075 11.355 2.460 1.00 0.00 H new ATOM 0 HD2 PRO A 66 13.064 9.912 1.326 1.00 0.00 H new ATOM 0 HD3 PRO A 66 14.715 9.788 0.753 1.00 0.00 H new ATOM 967 N SER A 67 14.504 7.386 5.674 1.00 0.00 N ATOM 968 CA SER A 67 13.724 7.023 6.851 1.00 0.00 C ATOM 969 C SER A 67 13.023 8.245 7.437 1.00 0.00 C ATOM 970 O SER A 67 13.507 9.370 7.315 1.00 0.00 O ATOM 971 CB SER A 67 14.625 6.383 7.909 1.00 0.00 C ATOM 972 OG SER A 67 14.742 4.986 7.702 1.00 0.00 O ATOM 0 H SER A 67 15.511 7.267 5.783 1.00 0.00 H new ATOM 0 HA SER A 67 12.966 6.302 6.545 1.00 0.00 H new ATOM 0 HB2 SER A 67 15.613 6.843 7.876 1.00 0.00 H new ATOM 0 HB3 SER A 67 14.218 6.574 8.902 1.00 0.00 H new ATOM 0 HG SER A 67 15.324 4.601 8.390 1.00 0.00 H new ATOM 978 N SER A 68 11.878 8.014 8.072 1.00 0.00 N ATOM 979 CA SER A 68 11.107 9.096 8.673 1.00 0.00 C ATOM 980 C SER A 68 11.754 9.569 9.971 1.00 0.00 C ATOM 981 O SER A 68 12.139 8.761 10.816 1.00 0.00 O ATOM 982 CB SER A 68 9.672 8.639 8.943 1.00 0.00 C ATOM 983 OG SER A 68 9.646 7.540 9.838 1.00 0.00 O ATOM 0 H SER A 68 11.464 7.088 8.183 1.00 0.00 H new ATOM 0 HA SER A 68 11.090 9.930 7.971 1.00 0.00 H new ATOM 0 HB2 SER A 68 9.096 9.465 9.360 1.00 0.00 H new ATOM 0 HB3 SER A 68 9.194 8.359 8.004 1.00 0.00 H new ATOM 0 HG SER A 68 10.481 7.516 10.351 1.00 0.00 H new ATOM 989 N GLY A 69 11.871 10.885 10.122 1.00 0.00 N ATOM 990 CA GLY A 69 12.472 11.443 11.319 1.00 0.00 C ATOM 991 C GLY A 69 11.658 11.157 12.565 1.00 0.00 C ATOM 992 O GLY A 69 10.439 10.999 12.496 1.00 0.00 O ATOM 0 H GLY A 69 11.560 11.574 9.437 1.00 0.00 H new ATOM 0 HA2 GLY A 69 13.475 11.034 11.442 1.00 0.00 H new ATOM 0 HA3 GLY A 69 12.580 12.521 11.199 1.00 0.00 H new TER 996 GLY A 69