USER MOD reduce.3.24.130724 H: found=0, std=0, add=515, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 518 hydrogens (32 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 NoAdj-H: A 36 HIS HE2 : A 36 HIS NE2 : A 93 HECFE :(H bumps) USER MOD NoAdj-H: A 93 HEC HAC : A 93 HEC CAC : A 35 CYS SG :(H bumps) USER MOD NoAdj-H: A 93 HEC HAB : A 93 HEC CAB : A 32 CYS SG :(H bumps) USER MOD Set 1.1: A 55 TYR OH : rot -167:sc= 1.21 USER MOD Set 1.2: A 93 HEC O2A : rot 168:sc= 1.09 USER MOD Set 2.1: A 50 LYS NZ :NH3+ 178:sc= 1.18 (180deg=0) USER MOD Set 2.2: A 54 ASN : amide:sc= 1.05 K(o=2.2,f=-8.9!) USER MOD Single : A 29 GLN : amide:sc= -0.0672 X(o=-0.067,f=0) USER MOD Single : A 30 GLN : amide:sc=-0.00416 X(o=-0.0042,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 118:sc= 1.28 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= 0.592 K(o=0.59,f=-0.41) USER MOD Single : A 68 GLN : amide:sc= 0.788 K(o=0.79,f=-0.13) USER MOD Single : A 71 MET CE :methyl 180:sc= -0.153 (180deg=-0.153) USER MOD Single : A 77 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00816) USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 92 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 HEC O2D : rot 178:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 22 -13.607 4.945 0.495 1.00 0.00 N ATOM 2 CA VAL A 22 -12.618 5.044 -0.568 1.00 0.00 C ATOM 3 C VAL A 22 -12.236 3.606 -0.843 1.00 0.00 C ATOM 4 O VAL A 22 -11.897 2.883 0.089 1.00 0.00 O ATOM 5 CB VAL A 22 -11.398 5.913 -0.219 1.00 0.00 C ATOM 6 CG1 VAL A 22 -10.597 6.164 -1.504 1.00 0.00 C ATOM 7 CG2 VAL A 22 -11.804 7.267 0.376 1.00 0.00 C ATOM 0 HA VAL A 22 -13.029 5.553 -1.439 1.00 0.00 H new ATOM 0 HB VAL A 22 -10.807 5.382 0.527 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -9.727 6.779 -1.276 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -10.269 5.211 -1.920 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -11.226 6.680 -2.230 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -10.910 7.846 0.607 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -12.414 7.813 -0.344 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -12.377 7.106 1.289 1.00 0.00 H new ATOM 19 N ASP A 23 -12.405 3.196 -2.088 1.00 0.00 N ATOM 20 CA ASP A 23 -12.196 1.829 -2.520 1.00 0.00 C ATOM 21 C ASP A 23 -10.695 1.571 -2.463 1.00 0.00 C ATOM 22 O ASP A 23 -9.910 2.110 -3.244 1.00 0.00 O ATOM 23 CB ASP A 23 -12.760 1.637 -3.931 1.00 0.00 C ATOM 24 CG ASP A 23 -12.449 0.265 -4.528 1.00 0.00 C ATOM 25 OD1 ASP A 23 -11.435 -0.349 -4.124 1.00 0.00 O ATOM 26 OD2 ASP A 23 -13.232 -0.130 -5.413 1.00 0.00 O ATOM 0 H ASP A 23 -12.697 3.819 -2.841 1.00 0.00 H new ATOM 0 HA ASP A 23 -12.714 1.117 -1.878 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -13.841 1.777 -3.904 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.355 2.410 -4.584 1.00 0.00 H new ATOM 31 N ALA A 24 -10.315 0.768 -1.475 1.00 0.00 N ATOM 32 CA ALA A 24 -8.938 0.443 -1.209 1.00 0.00 C ATOM 33 C ALA A 24 -8.253 -0.138 -2.437 1.00 0.00 C ATOM 34 O ALA A 24 -7.109 0.215 -2.728 1.00 0.00 O ATOM 35 CB ALA A 24 -8.873 -0.587 -0.094 1.00 0.00 C ATOM 0 H ALA A 24 -10.972 0.324 -0.833 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.427 1.363 -0.924 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.832 -0.836 0.111 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.332 -0.178 0.806 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.408 -1.487 -0.398 1.00 0.00 H new ATOM 41 N GLU A 25 -8.924 -1.056 -3.137 1.00 0.00 N ATOM 42 CA GLU A 25 -8.273 -1.701 -4.253 1.00 0.00 C ATOM 43 C GLU A 25 -8.137 -0.666 -5.357 1.00 0.00 C ATOM 44 O GLU A 25 -7.065 -0.569 -5.929 1.00 0.00 O ATOM 45 CB GLU A 25 -8.932 -3.027 -4.653 1.00 0.00 C ATOM 46 CG GLU A 25 -9.863 -2.967 -5.866 1.00 0.00 C ATOM 47 CD GLU A 25 -10.384 -4.354 -6.232 1.00 0.00 C ATOM 48 OE1 GLU A 25 -10.360 -5.228 -5.337 1.00 0.00 O ATOM 49 OE2 GLU A 25 -10.773 -4.520 -7.408 1.00 0.00 O ATOM 0 H GLU A 25 -9.882 -1.354 -2.952 1.00 0.00 H new ATOM 0 HA GLU A 25 -7.271 -2.034 -3.981 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -8.147 -3.755 -4.857 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -9.500 -3.401 -3.801 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -10.702 -2.306 -5.651 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -9.330 -2.540 -6.716 1.00 0.00 H new ATOM 56 N ALA A 26 -9.155 0.166 -5.602 1.00 0.00 N ATOM 57 CA ALA A 26 -9.047 1.254 -6.571 1.00 0.00 C ATOM 58 C ALA A 26 -7.811 2.114 -6.292 1.00 0.00 C ATOM 59 O ALA A 26 -6.999 2.326 -7.190 1.00 0.00 O ATOM 60 CB ALA A 26 -10.312 2.110 -6.605 1.00 0.00 C ATOM 0 H ALA A 26 -10.062 0.104 -5.140 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.933 0.802 -7.557 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.192 2.908 -7.338 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.164 1.489 -6.881 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.484 2.545 -5.620 1.00 0.00 H new ATOM 66 N VAL A 27 -7.637 2.577 -5.047 1.00 0.00 N ATOM 67 CA VAL A 27 -6.406 3.246 -4.622 1.00 0.00 C ATOM 68 C VAL A 27 -5.210 2.386 -5.033 1.00 0.00 C ATOM 69 O VAL A 27 -4.388 2.839 -5.829 1.00 0.00 O ATOM 70 CB VAL A 27 -6.459 3.562 -3.111 1.00 0.00 C ATOM 71 CG1 VAL A 27 -5.199 4.272 -2.605 1.00 0.00 C ATOM 72 CG2 VAL A 27 -7.621 4.507 -2.780 1.00 0.00 C ATOM 0 H VAL A 27 -8.341 2.498 -4.313 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.296 4.210 -5.118 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.569 2.590 -2.631 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.296 4.467 -1.537 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.329 3.639 -2.781 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.075 5.215 -3.137 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.631 4.710 -1.709 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.496 5.442 -3.326 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.563 4.041 -3.070 1.00 0.00 H new ATOM 82 N VAL A 28 -5.094 1.142 -4.568 1.00 0.00 N ATOM 83 CA VAL A 28 -3.882 0.392 -4.857 1.00 0.00 C ATOM 84 C VAL A 28 -3.750 -0.042 -6.319 1.00 0.00 C ATOM 85 O VAL A 28 -2.661 -0.404 -6.745 1.00 0.00 O ATOM 86 CB VAL A 28 -3.679 -0.712 -3.821 1.00 0.00 C ATOM 87 CG1 VAL A 28 -2.334 -1.410 -4.031 1.00 0.00 C ATOM 88 CG2 VAL A 28 -3.710 -0.073 -2.433 1.00 0.00 C ATOM 0 H VAL A 28 -5.795 0.652 -4.012 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.034 1.069 -4.749 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.469 -1.457 -3.922 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -2.210 -2.193 -3.283 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.305 -1.852 -5.027 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -1.528 -0.683 -3.933 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.567 -0.843 -1.675 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -2.913 0.666 -2.355 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.673 0.414 -2.278 1.00 0.00 H new ATOM 98 N GLN A 29 -4.821 0.078 -7.102 1.00 0.00 N ATOM 99 CA GLN A 29 -4.895 -0.173 -8.530 1.00 0.00 C ATOM 100 C GLN A 29 -4.666 1.122 -9.326 1.00 0.00 C ATOM 101 O GLN A 29 -4.691 1.076 -10.553 1.00 0.00 O ATOM 102 CB GLN A 29 -6.254 -0.827 -8.841 1.00 0.00 C ATOM 103 CG GLN A 29 -6.342 -2.268 -8.317 1.00 0.00 C ATOM 104 CD GLN A 29 -5.680 -3.262 -9.268 1.00 0.00 C ATOM 105 OE1 GLN A 29 -6.311 -3.746 -10.201 1.00 0.00 O ATOM 106 NE2 GLN A 29 -4.407 -3.576 -9.053 1.00 0.00 N ATOM 0 H GLN A 29 -5.720 0.374 -6.723 1.00 0.00 H new ATOM 0 HA GLN A 29 -4.104 -0.858 -8.836 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.051 -0.232 -8.396 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.418 -0.824 -9.919 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.864 -2.328 -7.339 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -7.388 -2.540 -8.178 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.904 -3.159 -8.269 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.932 -4.234 -9.672 1.00 0.00 H new ATOM 115 N GLN A 30 -4.430 2.270 -8.668 1.00 0.00 N ATOM 116 CA GLN A 30 -4.175 3.532 -9.369 1.00 0.00 C ATOM 117 C GLN A 30 -3.158 4.465 -8.698 1.00 0.00 C ATOM 118 O GLN A 30 -2.810 5.493 -9.273 1.00 0.00 O ATOM 119 CB GLN A 30 -5.509 4.253 -9.630 1.00 0.00 C ATOM 120 CG GLN A 30 -5.667 4.522 -11.135 1.00 0.00 C ATOM 121 CD GLN A 30 -7.087 4.917 -11.520 1.00 0.00 C ATOM 122 OE1 GLN A 30 -7.650 4.382 -12.469 1.00 0.00 O ATOM 123 NE2 GLN A 30 -7.687 5.860 -10.801 1.00 0.00 N ATOM 0 H GLN A 30 -4.411 2.346 -7.651 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.698 3.260 -10.310 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.339 3.644 -9.271 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.540 5.192 -9.078 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.981 5.316 -11.431 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.380 3.629 -11.691 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.199 6.291 -10.016 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.636 6.153 -11.034 1.00 0.00 H new ATOM 132 N LYS A 31 -2.691 4.141 -7.493 1.00 0.00 N ATOM 133 CA LYS A 31 -1.759 4.948 -6.723 1.00 0.00 C ATOM 134 C LYS A 31 -0.419 4.233 -6.615 1.00 0.00 C ATOM 135 O LYS A 31 0.630 4.834 -6.841 1.00 0.00 O ATOM 136 CB LYS A 31 -2.363 5.178 -5.336 1.00 0.00 C ATOM 137 CG LYS A 31 -3.586 6.090 -5.374 1.00 0.00 C ATOM 138 CD LYS A 31 -3.250 7.535 -5.761 1.00 0.00 C ATOM 139 CE LYS A 31 -4.413 8.427 -5.308 1.00 0.00 C ATOM 140 NZ LYS A 31 -4.049 9.852 -5.244 1.00 0.00 N ATOM 0 H LYS A 31 -2.962 3.282 -7.015 1.00 0.00 H new ATOM 0 HA LYS A 31 -1.588 5.906 -7.214 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -2.643 4.218 -4.902 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.608 5.615 -4.683 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -4.308 5.689 -6.085 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -4.066 6.085 -4.395 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.320 7.850 -5.287 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.103 7.617 -6.838 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.250 8.301 -5.995 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -4.755 8.100 -4.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -4.872 10.407 -4.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.269 9.981 -4.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.749 10.176 -6.185 1.00 0.00 H new ATOM 154 N CYS A 32 -0.460 2.955 -6.237 1.00 0.00 N ATOM 155 CA CYS A 32 0.725 2.191 -5.895 1.00 0.00 C ATOM 156 C CYS A 32 1.320 1.522 -7.132 1.00 0.00 C ATOM 157 O CYS A 32 2.544 1.473 -7.269 1.00 0.00 O ATOM 158 CB CYS A 32 0.385 1.171 -4.809 1.00 0.00 C ATOM 159 SG CYS A 32 -0.847 1.788 -3.609 1.00 0.00 S ATOM 0 H CYS A 32 -1.327 2.423 -6.161 1.00 0.00 H new ATOM 0 HA CYS A 32 1.484 2.868 -5.503 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.005 0.263 -5.277 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.296 0.897 -4.277 1.00 0.00 H new ATOM 164 N ILE A 33 0.458 1.034 -8.039 1.00 0.00 N ATOM 165 CA ILE A 33 0.861 0.362 -9.273 1.00 0.00 C ATOM 166 C ILE A 33 1.951 1.142 -9.998 1.00 0.00 C ATOM 167 O ILE A 33 2.877 0.547 -10.545 1.00 0.00 O ATOM 168 CB ILE A 33 -0.332 0.081 -10.209 1.00 0.00 C ATOM 169 CG1 ILE A 33 -0.963 1.323 -10.870 1.00 0.00 C ATOM 170 CG2 ILE A 33 -1.412 -0.689 -9.452 1.00 0.00 C ATOM 171 CD1 ILE A 33 -1.887 0.924 -12.026 1.00 0.00 C ATOM 0 H ILE A 33 -0.554 1.099 -7.928 1.00 0.00 H new ATOM 0 HA ILE A 33 1.270 -0.605 -8.981 1.00 0.00 H new ATOM 0 HB ILE A 33 0.084 -0.506 -11.028 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.527 1.887 -10.127 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.177 1.981 -11.240 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.253 -0.885 -10.117 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.003 -1.634 -9.096 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -1.752 -0.098 -8.602 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.318 1.820 -12.473 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.315 0.382 -12.779 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.687 0.286 -11.649 1.00 0.00 H new ATOM 183 N SER A 34 1.848 2.471 -9.939 1.00 0.00 N ATOM 184 CA SER A 34 2.791 3.447 -10.440 1.00 0.00 C ATOM 185 C SER A 34 4.248 3.025 -10.238 1.00 0.00 C ATOM 186 O SER A 34 5.079 3.310 -11.098 1.00 0.00 O ATOM 187 CB SER A 34 2.486 4.772 -9.732 1.00 0.00 C ATOM 188 OG SER A 34 1.085 4.879 -9.523 1.00 0.00 O ATOM 0 H SER A 34 1.039 2.916 -9.505 1.00 0.00 H new ATOM 0 HA SER A 34 2.675 3.546 -11.519 1.00 0.00 H new ATOM 0 HB2 SER A 34 3.012 4.818 -8.779 1.00 0.00 H new ATOM 0 HB3 SER A 34 2.841 5.609 -10.333 1.00 0.00 H new ATOM 0 HG SER A 34 0.899 4.911 -8.561 1.00 0.00 H new ATOM 194 N CYS A 35 4.554 2.365 -9.110 1.00 0.00 N ATOM 195 CA CYS A 35 5.866 1.783 -8.848 1.00 0.00 C ATOM 196 C CYS A 35 5.757 0.281 -8.548 1.00 0.00 C ATOM 197 O CYS A 35 6.553 -0.507 -9.054 1.00 0.00 O ATOM 198 CB CYS A 35 6.594 2.552 -7.733 1.00 0.00 C ATOM 199 SG CYS A 35 6.320 4.346 -7.903 1.00 0.00 S ATOM 0 H CYS A 35 3.887 2.223 -8.352 1.00 0.00 H new ATOM 0 HA CYS A 35 6.471 1.879 -9.750 1.00 0.00 H new ATOM 0 HB2 CYS A 35 6.237 2.215 -6.760 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.662 2.337 -7.773 1.00 0.00 H new ATOM 204 N HIS A 36 4.783 -0.143 -7.738 1.00 0.00 N ATOM 205 CA HIS A 36 4.646 -1.536 -7.317 1.00 0.00 C ATOM 206 C HIS A 36 4.104 -2.467 -8.422 1.00 0.00 C ATOM 207 O HIS A 36 4.118 -3.688 -8.248 1.00 0.00 O ATOM 208 CB HIS A 36 3.831 -1.606 -6.019 1.00 0.00 C ATOM 209 CG HIS A 36 4.553 -1.057 -4.807 1.00 0.00 C ATOM 210 ND1 HIS A 36 5.401 -1.768 -3.981 1.00 0.00 N ATOM 211 CD2 HIS A 36 4.413 0.195 -4.267 1.00 0.00 C ATOM 212 CE1 HIS A 36 5.745 -0.959 -2.964 1.00 0.00 C ATOM 213 NE2 HIS A 36 5.180 0.250 -3.095 1.00 0.00 N ATOM 0 H HIS A 36 4.066 0.474 -7.356 1.00 0.00 H new ATOM 0 HA HIS A 36 5.646 -1.921 -7.117 1.00 0.00 H new ATOM 0 HB2 HIS A 36 2.901 -1.054 -6.156 1.00 0.00 H new ATOM 0 HB3 HIS A 36 3.560 -2.644 -5.828 1.00 0.00 H new ATOM 0 HD1 HIS A 36 5.710 -2.731 -4.118 1.00 0.00 H new ATOM 0 HD2 HIS A 36 3.816 0.998 -4.673 1.00 0.00 H new ATOM 0 HE1 HIS A 36 6.392 -1.245 -2.148 1.00 0.00 H new ATOM 221 N GLY A 37 3.681 -1.926 -9.572 1.00 0.00 N ATOM 222 CA GLY A 37 3.485 -2.679 -10.807 1.00 0.00 C ATOM 223 C GLY A 37 2.030 -2.707 -11.270 1.00 0.00 C ATOM 224 O GLY A 37 1.680 -2.104 -12.280 1.00 0.00 O ATOM 0 H GLY A 37 3.463 -0.934 -9.667 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.101 -2.242 -11.593 1.00 0.00 H new ATOM 0 HA3 GLY A 37 3.833 -3.702 -10.661 1.00 0.00 H new ATOM 228 N GLY A 38 1.191 -3.454 -10.554 1.00 0.00 N ATOM 229 CA GLY A 38 -0.188 -3.722 -10.951 1.00 0.00 C ATOM 230 C GLY A 38 -0.871 -4.577 -9.889 1.00 0.00 C ATOM 231 O GLY A 38 -1.578 -4.064 -9.028 1.00 0.00 O ATOM 0 H GLY A 38 1.454 -3.894 -9.672 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -0.728 -2.784 -11.080 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -0.207 -4.235 -11.912 1.00 0.00 H new ATOM 235 N ASP A 39 -0.564 -5.876 -9.899 1.00 0.00 N ATOM 236 CA ASP A 39 -0.929 -6.832 -8.854 1.00 0.00 C ATOM 237 C ASP A 39 -0.067 -6.676 -7.592 1.00 0.00 C ATOM 238 O ASP A 39 -0.158 -7.486 -6.677 1.00 0.00 O ATOM 239 CB ASP A 39 -0.937 -8.271 -9.399 1.00 0.00 C ATOM 240 CG ASP A 39 -2.360 -8.741 -9.663 1.00 0.00 C ATOM 241 OD1 ASP A 39 -2.970 -9.268 -8.707 1.00 0.00 O ATOM 242 OD2 ASP A 39 -2.810 -8.551 -10.812 1.00 0.00 O ATOM 0 H ASP A 39 -0.037 -6.304 -10.660 1.00 0.00 H new ATOM 0 HA ASP A 39 -1.948 -6.604 -8.541 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -0.357 -8.319 -10.320 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.456 -8.938 -8.684 1.00 0.00 H new ATOM 247 N LEU A 40 0.800 -5.656 -7.547 1.00 0.00 N ATOM 248 CA LEU A 40 1.645 -5.310 -6.406 1.00 0.00 C ATOM 249 C LEU A 40 2.724 -6.364 -6.187 1.00 0.00 C ATOM 250 O LEU A 40 3.280 -6.484 -5.095 1.00 0.00 O ATOM 251 CB LEU A 40 0.828 -5.013 -5.142 1.00 0.00 C ATOM 252 CG LEU A 40 -0.286 -3.959 -5.292 1.00 0.00 C ATOM 253 CD1 LEU A 40 0.063 -2.834 -6.278 1.00 0.00 C ATOM 254 CD2 LEU A 40 -1.645 -4.619 -5.554 1.00 0.00 C ATOM 0 H LEU A 40 0.934 -5.027 -8.338 1.00 0.00 H new ATOM 0 HA LEU A 40 2.157 -4.377 -6.643 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.377 -5.944 -4.798 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.512 -4.682 -4.360 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.372 -3.447 -4.333 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -0.766 -2.129 -6.334 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.959 -2.315 -5.936 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.245 -3.259 -7.265 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -2.410 -3.849 -5.655 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -1.595 -5.203 -6.473 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -1.898 -5.274 -4.721 1.00 0.00 H new ATOM 266 N THR A 41 3.056 -7.073 -7.269 1.00 0.00 N ATOM 267 CA THR A 41 4.117 -8.059 -7.325 1.00 0.00 C ATOM 268 C THR A 41 5.495 -7.393 -7.254 1.00 0.00 C ATOM 269 O THR A 41 6.479 -8.075 -6.983 1.00 0.00 O ATOM 270 CB THR A 41 3.959 -8.901 -8.598 1.00 0.00 C ATOM 271 OG1 THR A 41 4.094 -8.095 -9.754 1.00 0.00 O ATOM 272 CG2 THR A 41 2.593 -9.595 -8.645 1.00 0.00 C ATOM 0 H THR A 41 2.570 -6.965 -8.159 1.00 0.00 H new ATOM 0 HA THR A 41 4.042 -8.717 -6.459 1.00 0.00 H new ATOM 0 HB THR A 41 4.745 -9.656 -8.578 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.992 -8.651 -10.554 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.515 -10.183 -9.560 1.00 0.00 H new ATOM 0 HG22 THR A 41 2.489 -10.252 -7.781 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.803 -8.844 -8.627 1.00 0.00 H new ATOM 280 N GLY A 42 5.570 -6.071 -7.462 1.00 0.00 N ATOM 281 CA GLY A 42 6.780 -5.301 -7.244 1.00 0.00 C ATOM 282 C GLY A 42 7.546 -5.101 -8.548 1.00 0.00 C ATOM 283 O GLY A 42 8.286 -5.988 -8.965 1.00 0.00 O ATOM 0 H GLY A 42 4.782 -5.512 -7.788 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.526 -4.331 -6.816 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.415 -5.812 -6.520 1.00 0.00 H new ATOM 287 N ALA A 43 7.371 -3.941 -9.195 1.00 0.00 N ATOM 288 CA ALA A 43 8.095 -3.586 -10.410 1.00 0.00 C ATOM 289 C ALA A 43 9.273 -2.668 -10.064 1.00 0.00 C ATOM 290 O ALA A 43 10.408 -3.125 -9.949 1.00 0.00 O ATOM 291 CB ALA A 43 7.126 -2.973 -11.429 1.00 0.00 C ATOM 0 H ALA A 43 6.718 -3.222 -8.883 1.00 0.00 H new ATOM 0 HA ALA A 43 8.519 -4.476 -10.875 1.00 0.00 H new ATOM 0 HB1 ALA A 43 7.670 -2.709 -12.336 1.00 0.00 H new ATOM 0 HB2 ALA A 43 6.347 -3.696 -11.671 1.00 0.00 H new ATOM 0 HB3 ALA A 43 6.671 -2.078 -11.005 1.00 0.00 H new ATOM 297 N SER A 44 9.004 -1.376 -9.868 1.00 0.00 N ATOM 298 CA SER A 44 9.981 -0.361 -9.477 1.00 0.00 C ATOM 299 C SER A 44 10.091 -0.237 -7.951 1.00 0.00 C ATOM 300 O SER A 44 10.791 0.640 -7.450 1.00 0.00 O ATOM 301 CB SER A 44 9.576 0.983 -10.088 1.00 0.00 C ATOM 302 OG SER A 44 9.344 0.843 -11.477 1.00 0.00 O ATOM 0 H SER A 44 8.065 -0.995 -9.982 1.00 0.00 H new ATOM 0 HA SER A 44 10.960 -0.662 -9.850 1.00 0.00 H new ATOM 0 HB2 SER A 44 8.677 1.356 -9.598 1.00 0.00 H new ATOM 0 HB3 SER A 44 10.361 1.719 -9.916 1.00 0.00 H new ATOM 0 HG SER A 44 9.084 1.709 -11.854 1.00 0.00 H new ATOM 308 N ALA A 45 9.345 -1.063 -7.218 1.00 0.00 N ATOM 309 CA ALA A 45 9.226 -1.091 -5.772 1.00 0.00 C ATOM 310 C ALA A 45 9.061 -2.567 -5.408 1.00 0.00 C ATOM 311 O ALA A 45 8.663 -3.338 -6.282 1.00 0.00 O ATOM 312 CB ALA A 45 7.996 -0.269 -5.402 1.00 0.00 C ATOM 0 H ALA A 45 8.768 -1.780 -7.658 1.00 0.00 H new ATOM 0 HA ALA A 45 10.082 -0.673 -5.242 1.00 0.00 H new ATOM 0 HB1 ALA A 45 7.873 -0.266 -4.319 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.122 0.754 -5.755 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.113 -0.707 -5.867 1.00 0.00 H new ATOM 318 N PRO A 46 9.381 -2.994 -4.179 1.00 0.00 N ATOM 319 CA PRO A 46 9.289 -4.394 -3.802 1.00 0.00 C ATOM 320 C PRO A 46 7.834 -4.867 -3.794 1.00 0.00 C ATOM 321 O PRO A 46 6.899 -4.065 -3.802 1.00 0.00 O ATOM 322 CB PRO A 46 9.936 -4.494 -2.418 1.00 0.00 C ATOM 323 CG PRO A 46 9.740 -3.093 -1.844 1.00 0.00 C ATOM 324 CD PRO A 46 9.866 -2.192 -3.072 1.00 0.00 C ATOM 0 HA PRO A 46 9.800 -5.041 -4.515 1.00 0.00 H new ATOM 0 HB2 PRO A 46 9.455 -5.253 -1.802 1.00 0.00 H new ATOM 0 HB3 PRO A 46 10.991 -4.759 -2.484 1.00 0.00 H new ATOM 0 HG2 PRO A 46 8.767 -2.987 -1.365 1.00 0.00 H new ATOM 0 HG3 PRO A 46 10.493 -2.857 -1.092 1.00 0.00 H new ATOM 0 HD2 PRO A 46 9.277 -1.282 -2.956 1.00 0.00 H new ATOM 0 HD3 PRO A 46 10.899 -1.884 -3.231 1.00 0.00 H new ATOM 332 N ALA A 47 7.654 -6.189 -3.784 1.00 0.00 N ATOM 333 CA ALA A 47 6.342 -6.808 -3.762 1.00 0.00 C ATOM 334 C ALA A 47 5.599 -6.386 -2.496 1.00 0.00 C ATOM 335 O ALA A 47 6.116 -6.604 -1.399 1.00 0.00 O ATOM 336 CB ALA A 47 6.499 -8.332 -3.804 1.00 0.00 C ATOM 0 H ALA A 47 8.424 -6.858 -3.791 1.00 0.00 H new ATOM 0 HA ALA A 47 5.767 -6.486 -4.630 1.00 0.00 H new ATOM 0 HB1 ALA A 47 5.515 -8.800 -3.788 1.00 0.00 H new ATOM 0 HB2 ALA A 47 7.022 -8.619 -4.716 1.00 0.00 H new ATOM 0 HB3 ALA A 47 7.072 -8.663 -2.938 1.00 0.00 H new ATOM 342 N ILE A 48 4.407 -5.793 -2.637 1.00 0.00 N ATOM 343 CA ILE A 48 3.527 -5.536 -1.500 1.00 0.00 C ATOM 344 C ILE A 48 2.214 -6.292 -1.561 1.00 0.00 C ATOM 345 O ILE A 48 1.496 -6.275 -0.567 1.00 0.00 O ATOM 346 CB ILE A 48 3.310 -4.045 -1.180 1.00 0.00 C ATOM 347 CG1 ILE A 48 2.904 -3.127 -2.336 1.00 0.00 C ATOM 348 CG2 ILE A 48 4.557 -3.472 -0.552 1.00 0.00 C ATOM 349 CD1 ILE A 48 1.389 -2.960 -2.373 1.00 0.00 C ATOM 0 H ILE A 48 4.032 -5.482 -3.533 1.00 0.00 H new ATOM 0 HA ILE A 48 4.085 -5.941 -0.656 1.00 0.00 H new ATOM 0 HB ILE A 48 2.450 -4.059 -0.510 1.00 0.00 H new ATOM 0 HG12 ILE A 48 3.381 -2.154 -2.221 1.00 0.00 H new ATOM 0 HG13 ILE A 48 3.254 -3.544 -3.280 1.00 0.00 H new ATOM 0 HG21 ILE A 48 4.399 -2.417 -0.327 1.00 0.00 H new ATOM 0 HG22 ILE A 48 4.781 -4.010 0.369 1.00 0.00 H new ATOM 0 HG23 ILE A 48 5.393 -3.575 -1.244 1.00 0.00 H new ATOM 0 HD11 ILE A 48 1.115 -2.305 -3.200 1.00 0.00 H new ATOM 0 HD12 ILE A 48 0.919 -3.934 -2.511 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.048 -2.522 -1.435 1.00 0.00 H new ATOM 361 N ASP A 49 1.915 -7.011 -2.642 1.00 0.00 N ATOM 362 CA ASP A 49 0.783 -7.932 -2.679 1.00 0.00 C ATOM 363 C ASP A 49 0.664 -8.723 -1.370 1.00 0.00 C ATOM 364 O ASP A 49 -0.412 -8.820 -0.792 1.00 0.00 O ATOM 365 CB ASP A 49 0.926 -8.882 -3.878 1.00 0.00 C ATOM 366 CG ASP A 49 1.996 -9.948 -3.672 1.00 0.00 C ATOM 367 OD1 ASP A 49 3.094 -9.565 -3.205 1.00 0.00 O ATOM 368 OD2 ASP A 49 1.670 -11.128 -3.914 1.00 0.00 O ATOM 0 H ASP A 49 2.448 -6.971 -3.511 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.132 -7.350 -2.793 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -0.031 -9.368 -4.065 1.00 0.00 H new ATOM 0 HB3 ASP A 49 1.167 -8.301 -4.768 1.00 0.00 H new ATOM 373 N LYS A 50 1.787 -9.252 -0.886 1.00 0.00 N ATOM 374 CA LYS A 50 1.837 -10.164 0.244 1.00 0.00 C ATOM 375 C LYS A 50 2.119 -9.406 1.548 1.00 0.00 C ATOM 376 O LYS A 50 2.233 -10.015 2.611 1.00 0.00 O ATOM 377 CB LYS A 50 2.821 -11.303 -0.097 1.00 0.00 C ATOM 378 CG LYS A 50 4.283 -11.085 0.326 1.00 0.00 C ATOM 379 CD LYS A 50 4.512 -11.593 1.759 1.00 0.00 C ATOM 380 CE LYS A 50 5.483 -12.777 1.839 1.00 0.00 C ATOM 381 NZ LYS A 50 5.479 -13.379 3.190 1.00 0.00 N ATOM 0 H LYS A 50 2.705 -9.051 -1.281 1.00 0.00 H new ATOM 0 HA LYS A 50 0.871 -10.635 0.427 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.461 -12.219 0.372 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.797 -11.466 -1.174 1.00 0.00 H new ATOM 0 HG2 LYS A 50 4.948 -11.607 -0.362 1.00 0.00 H new ATOM 0 HG3 LYS A 50 4.531 -10.025 0.266 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.897 -10.776 2.369 1.00 0.00 H new ATOM 0 HD3 LYS A 50 3.555 -11.888 2.189 1.00 0.00 H new ATOM 0 HE2 LYS A 50 5.205 -13.530 1.101 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.490 -12.443 1.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 6.119 -14.199 3.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 5.800 -12.675 3.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 4.515 -13.688 3.430 1.00 0.00 H new ATOM 395 N ALA A 51 2.260 -8.075 1.488 1.00 0.00 N ATOM 396 CA ALA A 51 2.753 -7.264 2.590 1.00 0.00 C ATOM 397 C ALA A 51 1.996 -7.534 3.881 1.00 0.00 C ATOM 398 O ALA A 51 2.631 -7.665 4.919 1.00 0.00 O ATOM 399 CB ALA A 51 2.693 -5.784 2.232 1.00 0.00 C ATOM 0 H ALA A 51 2.029 -7.531 0.657 1.00 0.00 H new ATOM 0 HA ALA A 51 3.793 -7.544 2.761 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.066 -5.192 3.068 1.00 0.00 H new ATOM 0 HB2 ALA A 51 3.309 -5.597 1.352 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.662 -5.503 2.019 1.00 0.00 H new ATOM 405 N GLY A 52 0.669 -7.678 3.816 1.00 0.00 N ATOM 406 CA GLY A 52 -0.166 -7.995 4.968 1.00 0.00 C ATOM 407 C GLY A 52 0.307 -9.199 5.789 1.00 0.00 C ATOM 408 O GLY A 52 -0.027 -9.315 6.967 1.00 0.00 O ATOM 0 H GLY A 52 0.142 -7.575 2.949 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.209 -7.122 5.620 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -1.182 -8.185 4.622 1.00 0.00 H new ATOM 412 N ALA A 53 1.054 -10.120 5.172 1.00 0.00 N ATOM 413 CA ALA A 53 1.616 -11.280 5.849 1.00 0.00 C ATOM 414 C ALA A 53 2.916 -10.928 6.583 1.00 0.00 C ATOM 415 O ALA A 53 3.252 -11.571 7.573 1.00 0.00 O ATOM 416 CB ALA A 53 1.874 -12.391 4.830 1.00 0.00 C ATOM 0 H ALA A 53 1.284 -10.076 4.179 1.00 0.00 H new ATOM 0 HA ALA A 53 0.897 -11.622 6.594 1.00 0.00 H new ATOM 0 HB1 ALA A 53 2.295 -13.259 5.337 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.936 -12.670 4.351 1.00 0.00 H new ATOM 0 HB3 ALA A 53 2.576 -12.036 4.075 1.00 0.00 H new ATOM 422 N ASN A 54 3.674 -9.952 6.071 1.00 0.00 N ATOM 423 CA ASN A 54 4.966 -9.549 6.624 1.00 0.00 C ATOM 424 C ASN A 54 4.781 -8.458 7.675 1.00 0.00 C ATOM 425 O ASN A 54 5.432 -8.480 8.716 1.00 0.00 O ATOM 426 CB ASN A 54 5.886 -8.995 5.523 1.00 0.00 C ATOM 427 CG ASN A 54 6.436 -10.049 4.569 1.00 0.00 C ATOM 428 OD1 ASN A 54 6.145 -11.240 4.672 1.00 0.00 O ATOM 429 ND2 ASN A 54 7.237 -9.619 3.599 1.00 0.00 N ATOM 0 H ASN A 54 3.401 -9.414 5.249 1.00 0.00 H new ATOM 0 HA ASN A 54 5.416 -10.434 7.073 1.00 0.00 H new ATOM 0 HB2 ASN A 54 5.334 -8.253 4.946 1.00 0.00 H new ATOM 0 HB3 ASN A 54 6.722 -8.477 5.993 1.00 0.00 H new ATOM 0 HD21 ASN A 54 7.621 -10.280 2.924 1.00 0.00 H new ATOM 0 HD22 ASN A 54 7.467 -8.628 3.529 1.00 0.00 H new ATOM 436 N TYR A 55 3.939 -7.476 7.356 1.00 0.00 N ATOM 437 CA TYR A 55 3.733 -6.249 8.104 1.00 0.00 C ATOM 438 C TYR A 55 2.237 -6.116 8.384 1.00 0.00 C ATOM 439 O TYR A 55 1.420 -6.581 7.592 1.00 0.00 O ATOM 440 CB TYR A 55 4.205 -5.053 7.265 1.00 0.00 C ATOM 441 CG TYR A 55 5.592 -5.159 6.656 1.00 0.00 C ATOM 442 CD1 TYR A 55 6.716 -5.355 7.478 1.00 0.00 C ATOM 443 CD2 TYR A 55 5.768 -4.947 5.275 1.00 0.00 C ATOM 444 CE1 TYR A 55 8.008 -5.341 6.919 1.00 0.00 C ATOM 445 CE2 TYR A 55 7.059 -4.915 4.722 1.00 0.00 C ATOM 446 CZ TYR A 55 8.181 -5.090 5.548 1.00 0.00 C ATOM 447 OH TYR A 55 9.439 -5.028 5.027 1.00 0.00 O ATOM 0 H TYR A 55 3.353 -7.523 6.522 1.00 0.00 H new ATOM 0 HA TYR A 55 4.296 -6.271 9.037 1.00 0.00 H new ATOM 0 HB2 TYR A 55 3.489 -4.898 6.458 1.00 0.00 H new ATOM 0 HB3 TYR A 55 4.175 -4.163 7.893 1.00 0.00 H new ATOM 0 HD1 TYR A 55 6.588 -5.516 8.538 1.00 0.00 H new ATOM 0 HD2 TYR A 55 4.907 -4.808 4.638 1.00 0.00 H new ATOM 0 HE1 TYR A 55 8.868 -5.524 7.546 1.00 0.00 H new ATOM 0 HE2 TYR A 55 7.189 -4.756 3.662 1.00 0.00 H new ATOM 0 HH TYR A 55 9.401 -4.649 4.124 1.00 0.00 H new ATOM 457 N SER A 56 1.873 -5.483 9.496 1.00 0.00 N ATOM 458 CA SER A 56 0.482 -5.299 9.878 1.00 0.00 C ATOM 459 C SER A 56 -0.092 -4.018 9.269 1.00 0.00 C ATOM 460 O SER A 56 0.655 -3.135 8.846 1.00 0.00 O ATOM 461 CB SER A 56 0.393 -5.304 11.408 1.00 0.00 C ATOM 462 OG SER A 56 0.971 -6.502 11.891 1.00 0.00 O ATOM 0 H SER A 56 2.539 -5.083 10.157 1.00 0.00 H new ATOM 0 HA SER A 56 -0.123 -6.117 9.488 1.00 0.00 H new ATOM 0 HB2 SER A 56 0.914 -4.440 11.820 1.00 0.00 H new ATOM 0 HB3 SER A 56 -0.647 -5.231 11.727 1.00 0.00 H new ATOM 0 HG SER A 56 0.922 -6.517 12.870 1.00 0.00 H new ATOM 468 N GLU A 57 -1.427 -3.922 9.247 1.00 0.00 N ATOM 469 CA GLU A 57 -2.165 -2.747 8.795 1.00 0.00 C ATOM 470 C GLU A 57 -1.509 -1.465 9.333 1.00 0.00 C ATOM 471 O GLU A 57 -1.151 -0.597 8.546 1.00 0.00 O ATOM 472 CB GLU A 57 -3.662 -2.922 9.137 1.00 0.00 C ATOM 473 CG GLU A 57 -4.439 -1.620 9.374 1.00 0.00 C ATOM 474 CD GLU A 57 -5.945 -1.864 9.413 1.00 0.00 C ATOM 475 OE1 GLU A 57 -6.330 -3.040 9.596 1.00 0.00 O ATOM 476 OE2 GLU A 57 -6.680 -0.870 9.249 1.00 0.00 O ATOM 0 H GLU A 57 -2.035 -4.682 9.552 1.00 0.00 H new ATOM 0 HA GLU A 57 -2.120 -2.643 7.711 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -4.141 -3.469 8.325 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -3.743 -3.542 10.030 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -4.118 -1.170 10.314 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -4.206 -0.907 8.583 1.00 0.00 H new ATOM 483 N GLU A 58 -1.274 -1.373 10.645 1.00 0.00 N ATOM 484 CA GLU A 58 -0.577 -0.247 11.263 1.00 0.00 C ATOM 485 C GLU A 58 0.730 0.127 10.539 1.00 0.00 C ATOM 486 O GLU A 58 0.902 1.268 10.109 1.00 0.00 O ATOM 487 CB GLU A 58 -0.371 -0.511 12.766 1.00 0.00 C ATOM 488 CG GLU A 58 0.178 -1.905 13.121 1.00 0.00 C ATOM 489 CD GLU A 58 0.352 -2.083 14.625 1.00 0.00 C ATOM 490 OE1 GLU A 58 0.708 -1.085 15.287 1.00 0.00 O ATOM 491 OE2 GLU A 58 0.117 -3.223 15.081 1.00 0.00 O ATOM 0 H GLU A 58 -1.566 -2.087 11.313 1.00 0.00 H new ATOM 0 HA GLU A 58 -1.213 0.632 11.158 1.00 0.00 H new ATOM 0 HB2 GLU A 58 0.312 0.241 13.160 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -1.324 -0.374 13.276 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -0.500 -2.669 12.741 1.00 0.00 H new ATOM 0 HG3 GLU A 58 1.137 -2.054 12.625 1.00 0.00 H new ATOM 498 N GLU A 59 1.645 -0.829 10.376 1.00 0.00 N ATOM 499 CA GLU A 59 2.938 -0.608 9.740 1.00 0.00 C ATOM 500 C GLU A 59 2.737 -0.078 8.317 1.00 0.00 C ATOM 501 O GLU A 59 3.347 0.907 7.901 1.00 0.00 O ATOM 502 CB GLU A 59 3.709 -1.937 9.693 1.00 0.00 C ATOM 503 CG GLU A 59 4.083 -2.487 11.079 1.00 0.00 C ATOM 504 CD GLU A 59 5.462 -2.018 11.530 1.00 0.00 C ATOM 505 OE1 GLU A 59 5.730 -0.807 11.388 1.00 0.00 O ATOM 506 OE2 GLU A 59 6.232 -2.892 11.984 1.00 0.00 O ATOM 0 H GLU A 59 1.504 -1.790 10.687 1.00 0.00 H new ATOM 0 HA GLU A 59 3.504 0.126 10.313 1.00 0.00 H new ATOM 0 HB2 GLU A 59 3.105 -2.678 9.169 1.00 0.00 H new ATOM 0 HB3 GLU A 59 4.619 -1.798 9.110 1.00 0.00 H new ATOM 0 HG2 GLU A 59 3.337 -2.170 11.808 1.00 0.00 H new ATOM 0 HG3 GLU A 59 4.062 -3.576 11.054 1.00 0.00 H new ATOM 513 N ILE A 60 1.879 -0.757 7.554 1.00 0.00 N ATOM 514 CA ILE A 60 1.666 -0.441 6.148 1.00 0.00 C ATOM 515 C ILE A 60 1.070 0.964 6.056 1.00 0.00 C ATOM 516 O ILE A 60 1.552 1.788 5.287 1.00 0.00 O ATOM 517 CB ILE A 60 0.793 -1.513 5.466 1.00 0.00 C ATOM 518 CG1 ILE A 60 1.438 -2.904 5.599 1.00 0.00 C ATOM 519 CG2 ILE A 60 0.564 -1.204 3.975 1.00 0.00 C ATOM 520 CD1 ILE A 60 0.480 -4.044 5.250 1.00 0.00 C ATOM 0 H ILE A 60 1.317 -1.537 7.895 1.00 0.00 H new ATOM 0 HA ILE A 60 2.612 -0.449 5.607 1.00 0.00 H new ATOM 0 HB ILE A 60 -0.172 -1.504 5.973 1.00 0.00 H new ATOM 0 HG12 ILE A 60 2.310 -2.958 4.947 1.00 0.00 H new ATOM 0 HG13 ILE A 60 1.795 -3.037 6.620 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -0.056 -1.984 3.533 1.00 0.00 H new ATOM 0 HG22 ILE A 60 0.062 -0.242 3.876 1.00 0.00 H new ATOM 0 HG23 ILE A 60 1.524 -1.167 3.459 1.00 0.00 H new ATOM 0 HD11 ILE A 60 0.994 -4.999 5.363 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -0.381 -4.014 5.918 1.00 0.00 H new ATOM 0 HD13 ILE A 60 0.143 -3.933 4.219 1.00 0.00 H new ATOM 532 N LEU A 61 0.048 1.247 6.865 1.00 0.00 N ATOM 533 CA LEU A 61 -0.578 2.554 6.997 1.00 0.00 C ATOM 534 C LEU A 61 0.480 3.623 7.206 1.00 0.00 C ATOM 535 O LEU A 61 0.559 4.585 6.436 1.00 0.00 O ATOM 536 CB LEU A 61 -1.566 2.527 8.169 1.00 0.00 C ATOM 537 CG LEU A 61 -2.340 3.835 8.395 1.00 0.00 C ATOM 538 CD1 LEU A 61 -2.971 4.349 7.104 1.00 0.00 C ATOM 539 CD2 LEU A 61 -3.443 3.582 9.427 1.00 0.00 C ATOM 0 H LEU A 61 -0.379 0.543 7.467 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.122 2.793 6.083 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -2.282 1.722 8.002 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -1.019 2.284 9.080 1.00 0.00 H new ATOM 0 HG LEU A 61 -1.639 4.591 8.750 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -3.509 5.275 7.306 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -2.190 4.536 6.367 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -3.665 3.603 6.716 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -4.001 4.503 9.597 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -4.119 2.812 9.056 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -2.995 3.251 10.364 1.00 0.00 H new ATOM 551 N ASP A 62 1.307 3.435 8.237 1.00 0.00 N ATOM 552 CA ASP A 62 2.337 4.413 8.534 1.00 0.00 C ATOM 553 C ASP A 62 3.242 4.558 7.315 1.00 0.00 C ATOM 554 O ASP A 62 3.518 5.672 6.887 1.00 0.00 O ATOM 555 CB ASP A 62 3.106 4.076 9.823 1.00 0.00 C ATOM 556 CG ASP A 62 3.073 5.252 10.795 1.00 0.00 C ATOM 557 OD1 ASP A 62 2.118 5.298 11.597 1.00 0.00 O ATOM 558 OD2 ASP A 62 3.973 6.115 10.696 1.00 0.00 O ATOM 0 H ASP A 62 1.280 2.631 8.864 1.00 0.00 H new ATOM 0 HA ASP A 62 1.873 5.379 8.735 1.00 0.00 H new ATOM 0 HB2 ASP A 62 2.668 3.196 10.294 1.00 0.00 H new ATOM 0 HB3 ASP A 62 4.139 3.827 9.581 1.00 0.00 H new ATOM 563 N ILE A 63 3.641 3.454 6.683 1.00 0.00 N ATOM 564 CA ILE A 63 4.518 3.510 5.517 1.00 0.00 C ATOM 565 C ILE A 63 3.862 4.275 4.361 1.00 0.00 C ATOM 566 O ILE A 63 4.523 5.057 3.687 1.00 0.00 O ATOM 567 CB ILE A 63 4.977 2.091 5.131 1.00 0.00 C ATOM 568 CG1 ILE A 63 6.145 1.687 6.049 1.00 0.00 C ATOM 569 CG2 ILE A 63 5.382 2.006 3.655 1.00 0.00 C ATOM 570 CD1 ILE A 63 6.518 0.204 5.947 1.00 0.00 C ATOM 0 H ILE A 63 3.370 2.511 6.960 1.00 0.00 H new ATOM 0 HA ILE A 63 5.415 4.076 5.770 1.00 0.00 H new ATOM 0 HB ILE A 63 4.145 1.399 5.264 1.00 0.00 H new ATOM 0 HG12 ILE A 63 7.018 2.291 5.800 1.00 0.00 H new ATOM 0 HG13 ILE A 63 5.882 1.917 7.081 1.00 0.00 H new ATOM 0 HG21 ILE A 63 5.699 0.989 3.423 1.00 0.00 H new ATOM 0 HG22 ILE A 63 4.531 2.273 3.028 1.00 0.00 H new ATOM 0 HG23 ILE A 63 6.204 2.695 3.463 1.00 0.00 H new ATOM 0 HD11 ILE A 63 7.348 -0.010 6.621 1.00 0.00 H new ATOM 0 HD12 ILE A 63 5.659 -0.407 6.224 1.00 0.00 H new ATOM 0 HD13 ILE A 63 6.813 -0.027 4.923 1.00 0.00 H new ATOM 582 N ILE A 64 2.570 4.084 4.114 1.00 0.00 N ATOM 583 CA ILE A 64 1.856 4.805 3.065 1.00 0.00 C ATOM 584 C ILE A 64 1.902 6.305 3.356 1.00 0.00 C ATOM 585 O ILE A 64 2.210 7.120 2.482 1.00 0.00 O ATOM 586 CB ILE A 64 0.423 4.266 2.968 1.00 0.00 C ATOM 587 CG1 ILE A 64 0.471 2.810 2.484 1.00 0.00 C ATOM 588 CG2 ILE A 64 -0.433 5.102 2.008 1.00 0.00 C ATOM 589 CD1 ILE A 64 -0.738 2.037 3.000 1.00 0.00 C ATOM 0 H ILE A 64 1.989 3.426 4.634 1.00 0.00 H new ATOM 0 HA ILE A 64 2.331 4.649 2.096 1.00 0.00 H new ATOM 0 HB ILE A 64 -0.035 4.325 3.955 1.00 0.00 H new ATOM 0 HG12 ILE A 64 0.490 2.783 1.394 1.00 0.00 H new ATOM 0 HG13 ILE A 64 1.389 2.335 2.830 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -1.441 4.689 1.966 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -0.477 6.132 2.363 1.00 0.00 H new ATOM 0 HG23 ILE A 64 0.010 5.080 1.012 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -0.689 1.007 2.648 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -0.739 2.048 4.090 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -1.652 2.503 2.632 1.00 0.00 H new ATOM 601 N LEU A 65 1.598 6.667 4.600 1.00 0.00 N ATOM 602 CA LEU A 65 1.590 8.053 5.029 1.00 0.00 C ATOM 603 C LEU A 65 3.008 8.659 5.008 1.00 0.00 C ATOM 604 O LEU A 65 3.171 9.811 4.612 1.00 0.00 O ATOM 605 CB LEU A 65 0.943 8.130 6.417 1.00 0.00 C ATOM 606 CG LEU A 65 -0.548 7.721 6.449 1.00 0.00 C ATOM 607 CD1 LEU A 65 -0.937 7.366 7.889 1.00 0.00 C ATOM 608 CD2 LEU A 65 -1.439 8.869 5.969 1.00 0.00 C ATOM 0 H LEU A 65 1.351 6.004 5.335 1.00 0.00 H new ATOM 0 HA LEU A 65 1.002 8.651 4.333 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.498 7.487 7.100 1.00 0.00 H new ATOM 0 HB3 LEU A 65 1.036 9.149 6.792 1.00 0.00 H new ATOM 0 HG LEU A 65 -0.688 6.866 5.788 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -1.987 7.076 7.921 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -0.321 6.537 8.239 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -0.780 8.232 8.532 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -2.483 8.557 6.001 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -1.299 9.734 6.617 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -1.171 9.135 4.947 1.00 0.00 H new ATOM 620 N ASN A 66 4.028 7.900 5.425 1.00 0.00 N ATOM 621 CA ASN A 66 5.393 8.375 5.684 1.00 0.00 C ATOM 622 C ASN A 66 6.296 8.240 4.460 1.00 0.00 C ATOM 623 O ASN A 66 7.000 9.183 4.111 1.00 0.00 O ATOM 624 CB ASN A 66 6.049 7.578 6.821 1.00 0.00 C ATOM 625 CG ASN A 66 5.604 7.995 8.219 1.00 0.00 C ATOM 626 OD1 ASN A 66 6.362 8.616 8.958 1.00 0.00 O ATOM 627 ND2 ASN A 66 4.396 7.608 8.599 1.00 0.00 N ATOM 0 H ASN A 66 3.922 6.900 5.598 1.00 0.00 H new ATOM 0 HA ASN A 66 5.293 9.427 5.952 1.00 0.00 H new ATOM 0 HB2 ASN A 66 5.827 6.520 6.682 1.00 0.00 H new ATOM 0 HB3 ASN A 66 7.131 7.688 6.749 1.00 0.00 H new ATOM 0 HD21 ASN A 66 4.063 7.824 9.539 1.00 0.00 H new ATOM 0 HD22 ASN A 66 3.798 7.094 7.952 1.00 0.00 H new ATOM 634 N GLY A 67 6.325 7.050 3.858 1.00 0.00 N ATOM 635 CA GLY A 67 7.214 6.659 2.772 1.00 0.00 C ATOM 636 C GLY A 67 8.050 5.432 3.154 1.00 0.00 C ATOM 637 O GLY A 67 7.830 4.814 4.195 1.00 0.00 O ATOM 0 H GLY A 67 5.695 6.296 4.132 1.00 0.00 H new ATOM 0 HA2 GLY A 67 6.628 6.439 1.880 1.00 0.00 H new ATOM 0 HA3 GLY A 67 7.875 7.489 2.523 1.00 0.00 H new ATOM 641 N GLN A 68 9.029 5.108 2.306 1.00 0.00 N ATOM 642 CA GLN A 68 10.106 4.144 2.530 1.00 0.00 C ATOM 643 C GLN A 68 11.156 4.446 1.455 1.00 0.00 C ATOM 644 O GLN A 68 10.851 4.271 0.284 1.00 0.00 O ATOM 645 CB GLN A 68 9.706 2.646 2.375 1.00 0.00 C ATOM 646 CG GLN A 68 10.891 1.796 2.887 1.00 0.00 C ATOM 647 CD GLN A 68 10.499 0.804 3.975 1.00 0.00 C ATOM 648 OE1 GLN A 68 10.285 1.192 5.118 1.00 0.00 O ATOM 649 NE2 GLN A 68 10.433 -0.483 3.657 1.00 0.00 N ATOM 0 H GLN A 68 9.094 5.541 1.385 1.00 0.00 H new ATOM 0 HA GLN A 68 10.439 4.258 3.562 1.00 0.00 H new ATOM 0 HB2 GLN A 68 8.803 2.429 2.946 1.00 0.00 H new ATOM 0 HB3 GLN A 68 9.488 2.413 1.333 1.00 0.00 H new ATOM 0 HG2 GLN A 68 11.327 1.252 2.049 1.00 0.00 H new ATOM 0 HG3 GLN A 68 11.665 2.460 3.273 1.00 0.00 H new ATOM 0 HE21 GLN A 68 10.615 -0.782 2.699 1.00 0.00 H new ATOM 0 HE22 GLN A 68 10.200 -1.173 4.371 1.00 0.00 H new ATOM 658 N GLY A 69 12.372 4.868 1.808 1.00 0.00 N ATOM 659 CA GLY A 69 13.457 5.027 0.838 1.00 0.00 C ATOM 660 C GLY A 69 13.039 5.816 -0.412 1.00 0.00 C ATOM 661 O GLY A 69 12.809 7.019 -0.328 1.00 0.00 O ATOM 0 H GLY A 69 12.631 5.107 2.765 1.00 0.00 H new ATOM 0 HA2 GLY A 69 14.293 5.535 1.318 1.00 0.00 H new ATOM 0 HA3 GLY A 69 13.813 4.042 0.536 1.00 0.00 H new ATOM 665 N GLY A 70 12.935 5.151 -1.570 1.00 0.00 N ATOM 666 CA GLY A 70 12.527 5.781 -2.820 1.00 0.00 C ATOM 667 C GLY A 70 11.068 6.249 -2.808 1.00 0.00 C ATOM 668 O GLY A 70 10.696 7.156 -3.550 1.00 0.00 O ATOM 0 H GLY A 70 13.134 4.155 -1.660 1.00 0.00 H new ATOM 0 HA2 GLY A 70 13.175 6.635 -3.018 1.00 0.00 H new ATOM 0 HA3 GLY A 70 12.670 5.076 -3.639 1.00 0.00 H new ATOM 672 N MET A 71 10.224 5.613 -1.996 1.00 0.00 N ATOM 673 CA MET A 71 8.810 5.927 -1.871 1.00 0.00 C ATOM 674 C MET A 71 8.634 7.245 -1.116 1.00 0.00 C ATOM 675 O MET A 71 9.008 7.304 0.057 1.00 0.00 O ATOM 676 CB MET A 71 8.146 4.799 -1.092 1.00 0.00 C ATOM 677 CG MET A 71 6.627 4.871 -1.022 1.00 0.00 C ATOM 678 SD MET A 71 5.949 3.401 -0.214 1.00 0.00 S ATOM 679 CE MET A 71 4.368 4.075 0.345 1.00 0.00 C ATOM 0 H MET A 71 10.518 4.845 -1.393 1.00 0.00 H new ATOM 0 HA MET A 71 8.358 6.029 -2.857 1.00 0.00 H new ATOM 0 HB2 MET A 71 8.429 3.849 -1.546 1.00 0.00 H new ATOM 0 HB3 MET A 71 8.542 4.798 -0.076 1.00 0.00 H new ATOM 0 HG2 MET A 71 6.326 5.764 -0.474 1.00 0.00 H new ATOM 0 HG3 MET A 71 6.216 4.961 -2.028 1.00 0.00 H new ATOM 0 HE1 MET A 71 3.808 3.301 0.870 1.00 0.00 H new ATOM 0 HE2 MET A 71 4.547 4.913 1.018 1.00 0.00 H new ATOM 0 HE3 MET A 71 3.794 4.418 -0.516 1.00 0.00 H new ATOM 689 N PRO A 72 8.031 8.272 -1.739 1.00 0.00 N ATOM 690 CA PRO A 72 7.926 9.608 -1.172 1.00 0.00 C ATOM 691 C PRO A 72 7.020 9.654 0.058 1.00 0.00 C ATOM 692 O PRO A 72 7.257 10.447 0.964 1.00 0.00 O ATOM 693 CB PRO A 72 7.390 10.494 -2.303 1.00 0.00 C ATOM 694 CG PRO A 72 6.609 9.519 -3.181 1.00 0.00 C ATOM 695 CD PRO A 72 7.442 8.244 -3.069 1.00 0.00 C ATOM 0 HA PRO A 72 8.895 9.954 -0.813 1.00 0.00 H new ATOM 0 HB2 PRO A 72 6.751 11.290 -1.921 1.00 0.00 H new ATOM 0 HB3 PRO A 72 8.199 10.972 -2.856 1.00 0.00 H new ATOM 0 HG2 PRO A 72 5.591 9.373 -2.821 1.00 0.00 H new ATOM 0 HG3 PRO A 72 6.536 9.868 -4.211 1.00 0.00 H new ATOM 0 HD2 PRO A 72 6.821 7.358 -3.203 1.00 0.00 H new ATOM 0 HD3 PRO A 72 8.214 8.212 -3.838 1.00 0.00 H new ATOM 703 N GLY A 73 5.969 8.832 0.072 1.00 0.00 N ATOM 704 CA GLY A 73 4.981 8.827 1.134 1.00 0.00 C ATOM 705 C GLY A 73 3.895 9.870 0.889 1.00 0.00 C ATOM 706 O GLY A 73 4.010 10.726 0.014 1.00 0.00 O ATOM 0 H GLY A 73 5.785 8.149 -0.663 1.00 0.00 H new ATOM 0 HA2 GLY A 73 4.528 7.838 1.207 1.00 0.00 H new ATOM 0 HA3 GLY A 73 5.469 9.025 2.088 1.00 0.00 H new ATOM 710 N GLY A 74 2.796 9.751 1.632 1.00 0.00 N ATOM 711 CA GLY A 74 1.660 10.663 1.551 1.00 0.00 C ATOM 712 C GLY A 74 0.896 10.523 0.231 1.00 0.00 C ATOM 713 O GLY A 74 0.041 11.348 -0.087 1.00 0.00 O ATOM 0 H GLY A 74 2.669 9.006 2.317 1.00 0.00 H new ATOM 0 HA2 GLY A 74 0.982 10.471 2.383 1.00 0.00 H new ATOM 0 HA3 GLY A 74 2.012 11.689 1.658 1.00 0.00 H new ATOM 717 N ILE A 75 1.186 9.454 -0.520 1.00 0.00 N ATOM 718 CA ILE A 75 0.550 9.100 -1.781 1.00 0.00 C ATOM 719 C ILE A 75 -0.954 8.918 -1.585 1.00 0.00 C ATOM 720 O ILE A 75 -1.741 9.228 -2.483 1.00 0.00 O ATOM 721 CB ILE A 75 1.224 7.815 -2.292 1.00 0.00 C ATOM 722 CG1 ILE A 75 2.612 8.160 -2.855 1.00 0.00 C ATOM 723 CG2 ILE A 75 0.400 7.088 -3.362 1.00 0.00 C ATOM 724 CD1 ILE A 75 3.612 7.044 -2.555 1.00 0.00 C ATOM 0 H ILE A 75 1.905 8.785 -0.246 1.00 0.00 H new ATOM 0 HA ILE A 75 0.672 9.893 -2.519 1.00 0.00 H new ATOM 0 HB ILE A 75 1.308 7.136 -1.444 1.00 0.00 H new ATOM 0 HG12 ILE A 75 2.545 8.314 -3.932 1.00 0.00 H new ATOM 0 HG13 ILE A 75 2.963 9.096 -2.420 1.00 0.00 H new ATOM 0 HG21 ILE A 75 0.929 6.190 -3.681 1.00 0.00 H new ATOM 0 HG22 ILE A 75 -0.569 6.810 -2.948 1.00 0.00 H new ATOM 0 HG23 ILE A 75 0.254 7.747 -4.218 1.00 0.00 H new ATOM 0 HD11 ILE A 75 4.587 7.310 -2.963 1.00 0.00 H new ATOM 0 HD12 ILE A 75 3.694 6.909 -1.476 1.00 0.00 H new ATOM 0 HD13 ILE A 75 3.269 6.116 -3.011 1.00 0.00 H new ATOM 736 N ALA A 76 -1.329 8.399 -0.413 1.00 0.00 N ATOM 737 CA ALA A 76 -2.700 8.280 0.034 1.00 0.00 C ATOM 738 C ALA A 76 -2.726 8.738 1.489 1.00 0.00 C ATOM 739 O ALA A 76 -1.709 8.593 2.169 1.00 0.00 O ATOM 740 CB ALA A 76 -3.150 6.825 -0.100 1.00 0.00 C ATOM 0 H ALA A 76 -0.657 8.041 0.266 1.00 0.00 H new ATOM 0 HA ALA A 76 -3.380 8.889 -0.562 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -4.183 6.731 0.236 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -3.078 6.517 -1.143 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -2.510 6.189 0.511 1.00 0.00 H new ATOM 746 N LYS A 77 -3.837 9.313 1.964 1.00 0.00 N ATOM 747 CA LYS A 77 -3.945 9.758 3.348 1.00 0.00 C ATOM 748 C LYS A 77 -5.351 9.608 3.943 1.00 0.00 C ATOM 749 O LYS A 77 -6.352 9.572 3.230 1.00 0.00 O ATOM 750 CB LYS A 77 -3.367 11.172 3.509 1.00 0.00 C ATOM 751 CG LYS A 77 -3.399 12.033 2.239 1.00 0.00 C ATOM 752 CD LYS A 77 -2.776 13.404 2.544 1.00 0.00 C ATOM 753 CE LYS A 77 -2.498 14.205 1.264 1.00 0.00 C ATOM 754 NZ LYS A 77 -3.731 14.493 0.505 1.00 0.00 N ATOM 0 H LYS A 77 -4.673 9.479 1.404 1.00 0.00 H new ATOM 0 HA LYS A 77 -3.335 9.081 3.946 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -3.921 11.688 4.294 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -2.335 11.090 3.849 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -2.849 11.540 1.437 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -4.426 12.155 1.893 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -3.447 13.972 3.189 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -1.846 13.265 3.095 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -2.007 15.143 1.524 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -1.807 13.648 0.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -3.500 15.078 -0.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -4.161 13.600 0.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -4.402 15.004 1.114 1.00 0.00 H new ATOM 768 N GLY A 78 -5.416 9.508 5.276 1.00 0.00 N ATOM 769 CA GLY A 78 -6.653 9.275 6.010 1.00 0.00 C ATOM 770 C GLY A 78 -7.330 7.997 5.522 1.00 0.00 C ATOM 771 O GLY A 78 -6.646 7.013 5.241 1.00 0.00 O ATOM 0 H GLY A 78 -4.596 9.589 5.878 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -6.441 9.197 7.076 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -7.326 10.123 5.880 1.00 0.00 H new ATOM 775 N ALA A 79 -8.658 8.053 5.347 1.00 0.00 N ATOM 776 CA ALA A 79 -9.482 6.948 4.870 1.00 0.00 C ATOM 777 C ALA A 79 -8.859 6.241 3.668 1.00 0.00 C ATOM 778 O ALA A 79 -8.952 5.024 3.553 1.00 0.00 O ATOM 779 CB ALA A 79 -10.880 7.461 4.515 1.00 0.00 C ATOM 0 H ALA A 79 -9.198 8.896 5.541 1.00 0.00 H new ATOM 0 HA ALA A 79 -9.551 6.216 5.674 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -11.492 6.632 4.159 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -11.342 7.900 5.399 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -10.803 8.217 3.733 1.00 0.00 H new ATOM 785 N GLU A 80 -8.226 7.006 2.776 1.00 0.00 N ATOM 786 CA GLU A 80 -7.499 6.492 1.628 1.00 0.00 C ATOM 787 C GLU A 80 -6.460 5.463 2.109 1.00 0.00 C ATOM 788 O GLU A 80 -6.534 4.285 1.758 1.00 0.00 O ATOM 789 CB GLU A 80 -6.871 7.708 0.921 1.00 0.00 C ATOM 790 CG GLU A 80 -6.591 7.631 -0.587 1.00 0.00 C ATOM 791 CD GLU A 80 -5.903 8.912 -1.071 1.00 0.00 C ATOM 792 OE1 GLU A 80 -5.518 9.724 -0.193 1.00 0.00 O ATOM 793 OE2 GLU A 80 -5.742 9.055 -2.304 1.00 0.00 O ATOM 0 H GLU A 80 -8.208 8.024 2.839 1.00 0.00 H new ATOM 0 HA GLU A 80 -8.140 5.969 0.919 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -7.527 8.562 1.090 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -5.927 7.927 1.420 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -5.960 6.769 -0.802 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -7.525 7.486 -1.129 1.00 0.00 H new ATOM 800 N ALA A 81 -5.505 5.890 2.945 1.00 0.00 N ATOM 801 CA ALA A 81 -4.417 5.044 3.398 1.00 0.00 C ATOM 802 C ALA A 81 -4.921 3.961 4.352 1.00 0.00 C ATOM 803 O ALA A 81 -4.411 2.847 4.324 1.00 0.00 O ATOM 804 CB ALA A 81 -3.335 5.904 4.048 1.00 0.00 C ATOM 0 H ALA A 81 -5.474 6.837 3.322 1.00 0.00 H new ATOM 0 HA ALA A 81 -3.984 4.533 2.538 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -2.519 5.266 4.388 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -2.956 6.623 3.321 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -3.757 6.438 4.900 1.00 0.00 H new ATOM 810 N GLU A 82 -5.911 4.266 5.194 1.00 0.00 N ATOM 811 CA GLU A 82 -6.519 3.270 6.069 1.00 0.00 C ATOM 812 C GLU A 82 -7.112 2.137 5.233 1.00 0.00 C ATOM 813 O GLU A 82 -6.807 0.965 5.449 1.00 0.00 O ATOM 814 CB GLU A 82 -7.603 3.926 6.927 1.00 0.00 C ATOM 815 CG GLU A 82 -6.998 4.789 8.039 1.00 0.00 C ATOM 816 CD GLU A 82 -8.077 5.575 8.773 1.00 0.00 C ATOM 817 OE1 GLU A 82 -8.722 6.406 8.098 1.00 0.00 O ATOM 818 OE2 GLU A 82 -8.238 5.335 9.988 1.00 0.00 O ATOM 0 H GLU A 82 -6.308 5.201 5.286 1.00 0.00 H new ATOM 0 HA GLU A 82 -5.756 2.855 6.727 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -8.244 4.542 6.296 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -8.235 3.155 7.367 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -6.462 4.154 8.745 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -6.269 5.478 7.613 1.00 0.00 H new ATOM 825 N ALA A 83 -7.954 2.501 4.260 1.00 0.00 N ATOM 826 CA ALA A 83 -8.574 1.555 3.352 1.00 0.00 C ATOM 827 C ALA A 83 -7.493 0.680 2.722 1.00 0.00 C ATOM 828 O ALA A 83 -7.576 -0.544 2.816 1.00 0.00 O ATOM 829 CB ALA A 83 -9.424 2.301 2.316 1.00 0.00 C ATOM 0 H ALA A 83 -8.221 3.470 4.087 1.00 0.00 H new ATOM 0 HA ALA A 83 -9.253 0.895 3.892 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -9.886 1.582 1.639 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -10.201 2.871 2.825 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -8.790 2.981 1.747 1.00 0.00 H new ATOM 835 N VAL A 84 -6.457 1.304 2.136 1.00 0.00 N ATOM 836 CA VAL A 84 -5.284 0.578 1.657 1.00 0.00 C ATOM 837 C VAL A 84 -4.789 -0.410 2.713 1.00 0.00 C ATOM 838 O VAL A 84 -4.723 -1.604 2.454 1.00 0.00 O ATOM 839 CB VAL A 84 -4.137 1.533 1.276 1.00 0.00 C ATOM 840 CG1 VAL A 84 -2.857 0.760 0.983 1.00 0.00 C ATOM 841 CG2 VAL A 84 -4.419 2.346 0.020 1.00 0.00 C ATOM 0 H VAL A 84 -6.415 2.312 1.986 1.00 0.00 H new ATOM 0 HA VAL A 84 -5.591 0.033 0.764 1.00 0.00 H new ATOM 0 HB VAL A 84 -4.037 2.196 2.136 1.00 0.00 H new ATOM 0 HG11 VAL A 84 -2.063 1.458 0.717 1.00 0.00 H new ATOM 0 HG12 VAL A 84 -2.562 0.196 1.868 1.00 0.00 H new ATOM 0 HG13 VAL A 84 -3.029 0.073 0.155 1.00 0.00 H new ATOM 0 HG21 VAL A 84 -3.570 2.997 -0.190 1.00 0.00 H new ATOM 0 HG22 VAL A 84 -4.577 1.672 -0.822 1.00 0.00 H new ATOM 0 HG23 VAL A 84 -5.312 2.952 0.172 1.00 0.00 H new ATOM 851 N ALA A 85 -4.366 0.090 3.872 1.00 0.00 N ATOM 852 CA ALA A 85 -3.696 -0.689 4.899 1.00 0.00 C ATOM 853 C ALA A 85 -4.516 -1.918 5.286 1.00 0.00 C ATOM 854 O ALA A 85 -3.981 -3.022 5.298 1.00 0.00 O ATOM 855 CB ALA A 85 -3.434 0.213 6.098 1.00 0.00 C ATOM 0 H ALA A 85 -4.485 1.071 4.124 1.00 0.00 H new ATOM 0 HA ALA A 85 -2.746 -1.061 4.515 1.00 0.00 H new ATOM 0 HB1 ALA A 85 -2.931 -0.357 6.879 1.00 0.00 H new ATOM 0 HB2 ALA A 85 -2.803 1.048 5.794 1.00 0.00 H new ATOM 0 HB3 ALA A 85 -4.381 0.595 6.480 1.00 0.00 H new ATOM 861 N ALA A 86 -5.809 -1.742 5.562 1.00 0.00 N ATOM 862 CA ALA A 86 -6.698 -2.852 5.883 1.00 0.00 C ATOM 863 C ALA A 86 -6.756 -3.851 4.723 1.00 0.00 C ATOM 864 O ALA A 86 -6.519 -5.048 4.896 1.00 0.00 O ATOM 865 CB ALA A 86 -8.091 -2.308 6.213 1.00 0.00 C ATOM 0 H ALA A 86 -6.265 -0.829 5.569 1.00 0.00 H new ATOM 0 HA ALA A 86 -6.312 -3.383 6.753 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -8.758 -3.136 6.453 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -8.026 -1.635 7.068 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -8.483 -1.765 5.353 1.00 0.00 H new ATOM 871 N TRP A 87 -7.062 -3.351 3.525 1.00 0.00 N ATOM 872 CA TRP A 87 -7.185 -4.158 2.317 1.00 0.00 C ATOM 873 C TRP A 87 -5.877 -4.890 1.978 1.00 0.00 C ATOM 874 O TRP A 87 -5.904 -5.976 1.413 1.00 0.00 O ATOM 875 CB TRP A 87 -7.650 -3.234 1.194 1.00 0.00 C ATOM 876 CG TRP A 87 -7.498 -3.745 -0.201 1.00 0.00 C ATOM 877 CD1 TRP A 87 -8.392 -4.390 -0.984 1.00 0.00 C ATOM 878 CD2 TRP A 87 -6.285 -3.661 -0.977 1.00 0.00 C ATOM 879 NE1 TRP A 87 -7.747 -4.848 -2.122 1.00 0.00 N ATOM 880 CE2 TRP A 87 -6.426 -4.440 -2.153 1.00 0.00 C ATOM 881 CE3 TRP A 87 -5.044 -3.041 -0.753 1.00 0.00 C ATOM 882 CZ2 TRP A 87 -5.332 -4.634 -3.016 1.00 0.00 C ATOM 883 CZ3 TRP A 87 -4.012 -3.164 -1.684 1.00 0.00 C ATOM 884 CH2 TRP A 87 -4.162 -3.923 -2.830 1.00 0.00 C ATOM 0 H TRP A 87 -7.233 -2.358 3.368 1.00 0.00 H new ATOM 0 HA TRP A 87 -7.918 -4.951 2.465 1.00 0.00 H new ATOM 0 HB2 TRP A 87 -8.702 -3.001 1.358 1.00 0.00 H new ATOM 0 HB3 TRP A 87 -7.100 -2.297 1.275 1.00 0.00 H new ATOM 0 HD1 TRP A 87 -9.439 -4.526 -0.759 1.00 0.00 H new ATOM 0 HE1 TRP A 87 -8.191 -5.414 -2.845 1.00 0.00 H new ATOM 0 HE3 TRP A 87 -4.888 -2.465 0.147 1.00 0.00 H new ATOM 0 HZ2 TRP A 87 -5.407 -5.342 -3.828 1.00 0.00 H new ATOM 0 HZ3 TRP A 87 -3.076 -2.655 -1.506 1.00 0.00 H new ATOM 0 HH2 TRP A 87 -3.376 -3.960 -3.569 1.00 0.00 H new ATOM 895 N LEU A 88 -4.724 -4.309 2.309 1.00 0.00 N ATOM 896 CA LEU A 88 -3.427 -4.976 2.187 1.00 0.00 C ATOM 897 C LEU A 88 -3.248 -6.001 3.304 1.00 0.00 C ATOM 898 O LEU A 88 -2.783 -7.110 3.060 1.00 0.00 O ATOM 899 CB LEU A 88 -2.251 -3.986 2.150 1.00 0.00 C ATOM 900 CG LEU A 88 -1.731 -3.780 0.715 1.00 0.00 C ATOM 901 CD1 LEU A 88 -1.616 -2.310 0.365 1.00 0.00 C ATOM 902 CD2 LEU A 88 -0.491 -4.557 0.340 1.00 0.00 C ATOM 0 H LEU A 88 -4.663 -3.357 2.671 1.00 0.00 H new ATOM 0 HA LEU A 88 -3.422 -5.495 1.228 1.00 0.00 H new ATOM 0 HB2 LEU A 88 -2.567 -3.029 2.564 1.00 0.00 H new ATOM 0 HB3 LEU A 88 -1.443 -4.356 2.781 1.00 0.00 H new ATOM 0 HG LEU A 88 -2.504 -4.225 0.089 1.00 0.00 H new ATOM 0 HD11 LEU A 88 -1.246 -2.207 -0.655 1.00 0.00 H new ATOM 0 HD12 LEU A 88 -2.596 -1.839 0.445 1.00 0.00 H new ATOM 0 HD13 LEU A 88 -0.923 -1.825 1.053 1.00 0.00 H new ATOM 0 HD21 LEU A 88 -0.219 -4.332 -0.691 1.00 0.00 H new ATOM 0 HD22 LEU A 88 0.329 -4.275 1.001 1.00 0.00 H new ATOM 0 HD23 LEU A 88 -0.687 -5.625 0.439 1.00 0.00 H new ATOM 914 N ALA A 89 -3.611 -5.646 4.535 1.00 0.00 N ATOM 915 CA ALA A 89 -3.499 -6.539 5.675 1.00 0.00 C ATOM 916 C ALA A 89 -4.275 -7.828 5.439 1.00 0.00 C ATOM 917 O ALA A 89 -3.798 -8.894 5.808 1.00 0.00 O ATOM 918 CB ALA A 89 -3.947 -5.844 6.955 1.00 0.00 C ATOM 0 H ALA A 89 -3.991 -4.728 4.765 1.00 0.00 H new ATOM 0 HA ALA A 89 -2.449 -6.807 5.794 1.00 0.00 H new ATOM 0 HB1 ALA A 89 -3.854 -6.533 7.795 1.00 0.00 H new ATOM 0 HB2 ALA A 89 -3.321 -4.969 7.132 1.00 0.00 H new ATOM 0 HB3 ALA A 89 -4.987 -5.532 6.855 1.00 0.00 H new ATOM 924 N GLU A 90 -5.465 -7.744 4.844 1.00 0.00 N ATOM 925 CA GLU A 90 -6.284 -8.918 4.566 1.00 0.00 C ATOM 926 C GLU A 90 -5.797 -9.705 3.327 1.00 0.00 C ATOM 927 O GLU A 90 -6.084 -10.893 3.196 1.00 0.00 O ATOM 928 CB GLU A 90 -7.752 -8.477 4.563 1.00 0.00 C ATOM 929 CG GLU A 90 -8.160 -7.730 3.292 1.00 0.00 C ATOM 930 CD GLU A 90 -8.650 -8.661 2.188 1.00 0.00 C ATOM 931 OE1 GLU A 90 -9.762 -9.202 2.370 1.00 0.00 O ATOM 932 OE2 GLU A 90 -7.911 -8.820 1.192 1.00 0.00 O ATOM 0 H GLU A 90 -5.884 -6.864 4.544 1.00 0.00 H new ATOM 0 HA GLU A 90 -6.180 -9.667 5.351 1.00 0.00 H new ATOM 0 HB2 GLU A 90 -8.387 -9.355 4.679 1.00 0.00 H new ATOM 0 HB3 GLU A 90 -7.933 -7.836 5.426 1.00 0.00 H new ATOM 0 HG2 GLU A 90 -8.947 -7.015 3.533 1.00 0.00 H new ATOM 0 HG3 GLU A 90 -7.309 -7.156 2.925 1.00 0.00 H new ATOM 939 N LYS A 91 -4.959 -9.082 2.491 1.00 0.00 N ATOM 940 CA LYS A 91 -4.368 -9.548 1.227 1.00 0.00 C ATOM 941 C LYS A 91 -3.401 -10.745 1.362 1.00 0.00 C ATOM 942 O LYS A 91 -2.494 -10.918 0.547 1.00 0.00 O ATOM 943 CB LYS A 91 -3.763 -8.356 0.465 1.00 0.00 C ATOM 944 CG LYS A 91 -4.295 -8.103 -0.954 1.00 0.00 C ATOM 945 CD LYS A 91 -3.601 -8.943 -2.028 1.00 0.00 C ATOM 946 CE LYS A 91 -4.080 -10.397 -2.043 1.00 0.00 C ATOM 947 NZ LYS A 91 -3.269 -11.203 -2.978 1.00 0.00 N ATOM 0 H LYS A 91 -4.643 -8.136 2.705 1.00 0.00 H new ATOM 0 HA LYS A 91 -5.181 -9.965 0.633 1.00 0.00 H new ATOM 0 HB2 LYS A 91 -3.928 -7.455 1.056 1.00 0.00 H new ATOM 0 HB3 LYS A 91 -2.685 -8.504 0.403 1.00 0.00 H new ATOM 0 HG2 LYS A 91 -5.364 -8.313 -0.975 1.00 0.00 H new ATOM 0 HG3 LYS A 91 -4.173 -7.047 -1.196 1.00 0.00 H new ATOM 0 HD2 LYS A 91 -3.781 -8.496 -3.006 1.00 0.00 H new ATOM 0 HD3 LYS A 91 -2.524 -8.921 -1.861 1.00 0.00 H new ATOM 0 HE2 LYS A 91 -4.013 -10.818 -1.040 1.00 0.00 H new ATOM 0 HE3 LYS A 91 -5.129 -10.437 -2.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 -3.609 -12.186 -2.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 -3.354 -10.811 -3.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 -2.272 -11.180 -2.682 1.00 0.00 H new ATOM 961 N LYS A 92 -3.397 -11.408 2.505 1.00 0.00 N ATOM 962 CA LYS A 92 -2.244 -12.102 3.032 1.00 0.00 C ATOM 963 C LYS A 92 -2.406 -13.621 3.015 1.00 0.00 C ATOM 964 O LYS A 92 -3.570 -14.076 3.024 1.00 0.00 O ATOM 965 CB LYS A 92 -2.063 -11.530 4.422 1.00 0.00 C ATOM 966 CG LYS A 92 -3.173 -11.968 5.394 1.00 0.00 C ATOM 967 CD LYS A 92 -2.904 -11.493 6.826 1.00 0.00 C ATOM 968 CE LYS A 92 -4.244 -11.357 7.567 1.00 0.00 C ATOM 969 NZ LYS A 92 -4.073 -10.739 8.894 1.00 0.00 N ATOM 970 OXT LYS A 92 -1.355 -14.299 3.037 1.00 0.00 O ATOM 0 H LYS A 92 -4.219 -11.478 3.105 1.00 0.00 H new ATOM 0 HA LYS A 92 -1.357 -11.948 2.418 1.00 0.00 H new ATOM 0 HB2 LYS A 92 -1.096 -11.843 4.816 1.00 0.00 H new ATOM 0 HB3 LYS A 92 -2.046 -10.442 4.363 1.00 0.00 H new ATOM 0 HG2 LYS A 92 -4.130 -11.571 5.054 1.00 0.00 H new ATOM 0 HG3 LYS A 92 -3.257 -13.055 5.382 1.00 0.00 H new ATOM 0 HD2 LYS A 92 -2.258 -12.202 7.343 1.00 0.00 H new ATOM 0 HD3 LYS A 92 -2.382 -10.536 6.814 1.00 0.00 H new ATOM 0 HE2 LYS A 92 -4.930 -10.755 6.971 1.00 0.00 H new ATOM 0 HE3 LYS A 92 -4.699 -12.341 7.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 -4.998 -10.664 9.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 -3.438 -11.327 9.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 -3.662 -9.790 8.785 1.00 0.00 H new TER 984 LYS A 92 HETATM 985 FE HEC A 93 5.361 1.740 -1.822 1.00 0.00 FE HETATM 986 CHA HEC A 93 7.884 0.344 0.050 1.00 0.00 C HETATM 987 CHB HEC A 93 2.998 0.309 0.230 1.00 0.00 C HETATM 988 CHC HEC A 93 3.013 3.564 -3.452 1.00 0.00 C HETATM 989 CHD HEC A 93 7.800 2.858 -4.083 1.00 0.00 C HETATM 990 NA HEC A 93 5.427 0.587 -0.126 1.00 0.00 N HETATM 991 C1A HEC A 93 6.568 0.156 0.453 1.00 0.00 C HETATM 992 C2A HEC A 93 6.215 -0.674 1.571 1.00 0.00 C HETATM 993 C3A HEC A 93 4.839 -0.707 1.644 1.00 0.00 C HETATM 994 C4A HEC A 93 4.343 0.095 0.545 1.00 0.00 C HETATM 995 CMA HEC A 93 4.004 -1.430 2.672 1.00 0.00 C HETATM 996 CAA HEC A 93 7.240 -1.462 2.350 1.00 0.00 C HETATM 997 CBA HEC A 93 7.900 -2.523 1.475 1.00 0.00 C HETATM 998 CGA HEC A 93 9.333 -2.780 1.910 1.00 0.00 C HETATM 999 O1A HEC A 93 10.203 -2.002 1.457 1.00 0.00 O HETATM 1000 O2A HEC A 93 9.524 -3.709 2.724 1.00 0.00 O HETATM 1001 NB HEC A 93 3.381 1.868 -1.678 1.00 0.00 N HETATM 1002 C1B HEC A 93 2.612 1.163 -0.800 1.00 0.00 C HETATM 1003 C2B HEC A 93 1.242 1.428 -1.130 1.00 0.00 C HETATM 1004 C3B HEC A 93 1.234 2.437 -2.071 1.00 0.00 C HETATM 1005 C4B HEC A 93 2.605 2.672 -2.456 1.00 0.00 C HETATM 1006 CMB HEC A 93 0.089 0.604 -0.620 1.00 0.00 C HETATM 1007 CAB HEC A 93 0.018 3.073 -2.692 1.00 0.00 C HETATM 1008 CBB HEC A 93 -0.910 3.742 -1.672 1.00 0.00 C HETATM 1009 NC HEC A 93 5.416 3.054 -3.425 1.00 0.00 N HETATM 1010 C1C HEC A 93 4.325 3.695 -3.889 1.00 0.00 C HETATM 1011 C2C HEC A 93 4.731 4.512 -5.007 1.00 0.00 C HETATM 1012 C3C HEC A 93 6.084 4.314 -5.194 1.00 0.00 C HETATM 1013 C4C HEC A 93 6.506 3.358 -4.195 1.00 0.00 C HETATM 1014 CMC HEC A 93 3.783 5.273 -5.901 1.00 0.00 C HETATM 1015 CAC HEC A 93 6.948 4.893 -6.301 1.00 0.00 C HETATM 1016 CBC HEC A 93 7.127 6.411 -6.240 1.00 0.00 C HETATM 1017 ND HEC A 93 7.470 1.587 -2.003 1.00 0.00 N HETATM 1018 C1D HEC A 93 8.212 2.052 -3.034 1.00 0.00 C HETATM 1019 C2D HEC A 93 9.571 1.612 -2.836 1.00 0.00 C HETATM 1020 C3D HEC A 93 9.636 1.043 -1.578 1.00 0.00 C HETATM 1021 C4D HEC A 93 8.269 0.969 -1.114 1.00 0.00 C HETATM 1022 CMD HEC A 93 10.651 1.719 -3.883 1.00 0.00 C HETATM 1023 CAD HEC A 93 10.825 0.450 -0.821 1.00 0.00 C HETATM 1024 CBD HEC A 93 12.136 1.242 -0.687 1.00 0.00 C HETATM 1025 CGD HEC A 93 12.993 1.368 -1.933 1.00 0.00 C HETATM 1026 O1D HEC A 93 13.286 0.313 -2.533 1.00 0.00 O HETATM 1027 O2D HEC A 93 13.366 2.525 -2.237 1.00 0.00 O HETATM 0 HMD3 HEC A 93 10.359 1.151 -4.766 1.00 0.00 H new HETATM 0 HMD2 HEC A 93 10.792 2.765 -4.154 1.00 0.00 H new HETATM 0 HMD1 HEC A 93 11.584 1.318 -3.486 1.00 0.00 H new HETATM 0 HMC3 HEC A 93 3.096 4.576 -6.381 1.00 0.00 H new HETATM 0 HMC2 HEC A 93 3.216 5.988 -5.305 1.00 0.00 H new HETATM 0 HMC1 HEC A 93 4.351 5.806 -6.664 1.00 0.00 H new HETATM 0 HMB3 HEC A 93 0.206 -0.429 -0.949 1.00 0.00 H new HETATM 0 HMB2 HEC A 93 0.071 0.638 0.469 1.00 0.00 H new HETATM 0 HMB1 HEC A 93 -0.846 1.005 -1.011 1.00 0.00 H new HETATM 0 HMA3 HEC A 93 4.220 -2.498 2.631 1.00 0.00 H new HETATM 0 HMA2 HEC A 93 4.241 -1.050 3.666 1.00 0.00 H new HETATM 0 HMA1 HEC A 93 2.947 -1.266 2.463 1.00 0.00 H new HETATM 0 HBD2 HEC A 93 11.892 2.246 -0.340 1.00 0.00 H new HETATM 0 HBD1 HEC A 93 12.737 0.773 0.092 1.00 0.00 H new HETATM 0 HBC3 HEC A 93 6.153 6.895 -6.313 1.00 0.00 H new HETATM 0 HBC2 HEC A 93 7.598 6.684 -5.296 1.00 0.00 H new HETATM 0 HBC1 HEC A 93 7.757 6.737 -7.068 1.00 0.00 H new HETATM 0 HBB3 HEC A 93 -1.261 2.998 -0.956 1.00 0.00 H new HETATM 0 HBB2 HEC A 93 -0.366 4.525 -1.144 1.00 0.00 H new HETATM 0 HBB1 HEC A 93 -1.764 4.179 -2.189 1.00 0.00 H new HETATM 0 HBA2 HEC A 93 7.329 -3.450 1.529 1.00 0.00 H new HETATM 0 HBA1 HEC A 93 7.885 -2.200 0.434 1.00 0.00 H new HETATM 0 HAD2 HEC A 93 10.483 0.221 0.188 1.00 0.00 H new HETATM 0 HAD1 HEC A 93 11.069 -0.499 -1.298 1.00 0.00 H new HETATM 0 HAA2 HEC A 93 8.000 -0.787 2.743 1.00 0.00 H new HETATM 0 HAA1 HEC A 93 6.763 -1.938 3.206 1.00 0.00 H new HETATM 0 HHD HEC A 93 8.524 3.113 -4.857 1.00 0.00 H new HETATM 0 HHC HEC A 93 2.255 4.196 -3.914 1.00 0.00 H new HETATM 0 HHB HEC A 93 2.230 -0.207 0.807 1.00 0.00 H new HETATM 0 HHA HEC A 93 8.670 -0.032 0.705 1.00 0.00 H new HETATM 0 H2D HEC A 93 13.937 2.486 -3.033 1.00 0.00 H new HETATM 0 H2A HEC A 93 10.483 -3.902 2.781 1.00 0.00 H new