USER MOD reduce.3.24.130724 H: found=0, std=0, add=560, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 558 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 31 GLN :FLIP amide:sc= 1.85 F(o=1.1,f=3.1) USER MOD Set 1.2: A 33 TYR OH : rot 156:sc= 1.24 USER MOD Single : A 1 ALA N :NH3+ 172:sc= 2.29 (180deg=2.23) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -84:sc= 0.409 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.143 USER MOD Single : A 12 LYS NZ :NH3+ -161:sc= 2.2 (180deg=1.12) USER MOD Single : A 15 SER OG : rot 180:sc= -0.0265 USER MOD Single : A 24 CYS SG : rot -51:sc= 0.758 USER MOD Single : A 26 HIS : no HE2:sc= -0.119 X(o=-0.12,f=-0.39) USER MOD Single : A 32 TYR OH : rot -94:sc= 1.26 USER MOD Single : A 52 SER OG : rot -59:sc= 0.29 USER MOD Single : A 55 TYR OH : rot 84:sc= 1.19 USER MOD Single : A 56 HIS :FLIP no HD1:sc= 0 F(o=-0.64,f=0) USER MOD Single : A 65 LYS NZ :NH3+ -138:sc= 3.5 (180deg=2.38) USER MOD Single : A 66 SER OG : rot -116:sc= 0.788 USER MOD Single : A 67 TYR OH : rot -153:sc= 1.26 USER MOD Single : A 69 GLN : amide:sc= -0.362 X(o=-0.36,f=-0.36) USER MOD Single : A 70 LYS NZ :NH3+ -153:sc= 3.17 (180deg=2.19) USER MOD Single : A 71 ASN : amide:sc= 0.405 K(o=0.4,f=-2.1!) USER MOD Single : A 76 LYS NZ :NH3+ 169:sc= 2.1 (180deg=1.65) USER MOD Single : A 77 LYS NZ :NH3+ -170:sc= 1.76 (180deg=1.67) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -6.122 3.631 7.442 1.00 0.00 N ATOM 2 CA ALA A 1 -5.565 3.494 6.092 1.00 0.00 C ATOM 3 C ALA A 1 -5.032 2.079 5.881 1.00 0.00 C ATOM 4 O ALA A 1 -4.580 1.437 6.834 1.00 0.00 O ATOM 5 CB ALA A 1 -4.474 4.531 5.832 1.00 0.00 C ATOM 0 H1 ALA A 1 -6.357 4.628 7.621 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.983 3.053 7.523 1.00 0.00 H new ATOM 0 H3 ALA A 1 -5.422 3.309 8.141 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.366 3.675 5.375 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.082 4.402 4.823 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -4.892 5.532 5.934 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.668 4.400 6.554 1.00 0.00 H new ATOM 13 N TYR A 2 -5.076 1.609 4.630 1.00 0.00 N ATOM 14 CA TYR A 2 -4.468 0.358 4.205 1.00 0.00 C ATOM 15 C TYR A 2 -3.099 0.669 3.622 1.00 0.00 C ATOM 16 O TYR A 2 -2.955 1.642 2.891 1.00 0.00 O ATOM 17 CB TYR A 2 -5.357 -0.347 3.179 1.00 0.00 C ATOM 18 CG TYR A 2 -6.461 -1.160 3.820 1.00 0.00 C ATOM 19 CD1 TYR A 2 -7.543 -0.502 4.425 1.00 0.00 C ATOM 20 CD2 TYR A 2 -6.346 -2.560 3.921 1.00 0.00 C ATOM 21 CE1 TYR A 2 -8.504 -1.236 5.136 1.00 0.00 C ATOM 22 CE2 TYR A 2 -7.303 -3.292 4.646 1.00 0.00 C ATOM 23 CZ TYR A 2 -8.386 -2.628 5.245 1.00 0.00 C ATOM 24 OH TYR A 2 -9.289 -3.328 5.988 1.00 0.00 O ATOM 0 H TYR A 2 -5.547 2.104 3.873 1.00 0.00 H new ATOM 0 HA TYR A 2 -4.358 -0.316 5.055 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -5.798 0.397 2.515 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -4.742 -1.001 2.561 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -7.636 0.571 4.343 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -5.524 -3.071 3.442 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.336 -0.727 5.600 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -7.205 -4.363 4.742 1.00 0.00 H new ATOM 0 HH TYR A 2 -9.066 -4.282 5.960 1.00 0.00 H new ATOM 34 N VAL A 3 -2.089 -0.120 3.987 1.00 0.00 N ATOM 35 CA VAL A 3 -0.702 0.151 3.634 1.00 0.00 C ATOM 36 C VAL A 3 -0.007 -1.123 3.132 1.00 0.00 C ATOM 37 O VAL A 3 -0.235 -2.218 3.653 1.00 0.00 O ATOM 38 CB VAL A 3 -0.002 0.817 4.834 1.00 0.00 C ATOM 39 CG1 VAL A 3 1.464 1.124 4.526 1.00 0.00 C ATOM 40 CG2 VAL A 3 -0.690 2.144 5.191 1.00 0.00 C ATOM 0 H VAL A 3 -2.214 -0.969 4.539 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.648 0.851 2.801 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.065 0.115 5.665 1.00 0.00 H new ATOM 0 HG11 VAL A 3 1.928 1.593 5.394 1.00 0.00 H new ATOM 0 HG12 VAL A 3 1.988 0.198 4.291 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.523 1.800 3.673 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.182 2.600 6.041 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.645 2.819 4.336 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.732 1.956 5.450 1.00 0.00 H new ATOM 50 N ILE A 4 0.810 -0.962 2.082 1.00 0.00 N ATOM 51 CA ILE A 4 1.647 -1.983 1.473 1.00 0.00 C ATOM 52 C ILE A 4 2.821 -2.334 2.392 1.00 0.00 C ATOM 53 O ILE A 4 3.052 -1.636 3.376 1.00 0.00 O ATOM 54 CB ILE A 4 2.134 -1.476 0.103 1.00 0.00 C ATOM 55 CG1 ILE A 4 3.326 -0.497 0.131 1.00 0.00 C ATOM 56 CG2 ILE A 4 0.996 -0.906 -0.755 1.00 0.00 C ATOM 57 CD1 ILE A 4 3.133 0.789 0.943 1.00 0.00 C ATOM 0 H ILE A 4 0.903 -0.060 1.614 1.00 0.00 H new ATOM 0 HA ILE A 4 1.070 -2.896 1.326 1.00 0.00 H new ATOM 0 HB ILE A 4 2.516 -2.383 -0.365 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.193 -1.025 0.529 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.565 -0.220 -0.896 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.396 -0.564 -1.709 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.250 -1.681 -0.932 1.00 0.00 H new ATOM 0 HG23 ILE A 4 0.532 -0.068 -0.234 1.00 0.00 H new ATOM 0 HD11 ILE A 4 4.038 1.394 0.886 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.293 1.353 0.537 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.931 0.535 1.984 1.00 0.00 H new ATOM 69 N THR A 5 3.578 -3.395 2.086 1.00 0.00 N ATOM 70 CA THR A 5 4.692 -3.785 2.943 1.00 0.00 C ATOM 71 C THR A 5 5.931 -4.256 2.182 1.00 0.00 C ATOM 72 O THR A 5 6.630 -3.437 1.591 1.00 0.00 O ATOM 73 CB THR A 5 4.228 -4.794 4.007 1.00 0.00 C ATOM 74 OG1 THR A 5 3.612 -5.918 3.398 1.00 0.00 O ATOM 75 CG2 THR A 5 3.281 -4.141 5.012 1.00 0.00 C ATOM 0 H THR A 5 3.440 -3.986 1.266 1.00 0.00 H new ATOM 0 HA THR A 5 5.023 -2.881 3.454 1.00 0.00 H new ATOM 0 HB THR A 5 5.110 -5.136 4.550 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.670 -5.717 3.218 1.00 0.00 H new ATOM 0 HG21 THR A 5 2.970 -4.879 5.752 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.792 -3.319 5.513 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.404 -3.759 4.490 1.00 0.00 H new ATOM 83 N GLU A 6 6.201 -5.562 2.225 1.00 0.00 N ATOM 84 CA GLU A 6 7.464 -6.160 1.808 1.00 0.00 C ATOM 85 C GLU A 6 7.338 -7.195 0.682 1.00 0.00 C ATOM 86 O GLU A 6 7.967 -6.998 -0.357 1.00 0.00 O ATOM 87 CB GLU A 6 8.174 -6.591 3.092 1.00 0.00 C ATOM 88 CG GLU A 6 9.511 -7.279 2.879 1.00 0.00 C ATOM 89 CD GLU A 6 10.422 -7.046 4.079 1.00 0.00 C ATOM 90 OE1 GLU A 6 10.878 -5.891 4.212 1.00 0.00 O ATOM 91 OE2 GLU A 6 10.578 -7.979 4.897 1.00 0.00 O ATOM 0 H GLU A 6 5.526 -6.249 2.561 1.00 0.00 H new ATOM 0 HA GLU A 6 8.101 -5.441 1.292 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.329 -5.712 3.718 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.519 -7.264 3.645 1.00 0.00 H new ATOM 0 HG2 GLU A 6 9.358 -8.348 2.732 1.00 0.00 H new ATOM 0 HG3 GLU A 6 9.984 -6.897 1.975 1.00 0.00 H new ATOM 98 N PRO A 7 6.508 -8.250 0.786 1.00 0.00 N ATOM 99 CA PRO A 7 6.289 -9.169 -0.328 1.00 0.00 C ATOM 100 C PRO A 7 5.777 -8.443 -1.577 1.00 0.00 C ATOM 101 O PRO A 7 5.926 -8.932 -2.692 1.00 0.00 O ATOM 102 CB PRO A 7 5.272 -10.206 0.164 1.00 0.00 C ATOM 103 CG PRO A 7 5.353 -10.107 1.687 1.00 0.00 C ATOM 104 CD PRO A 7 5.689 -8.635 1.918 1.00 0.00 C ATOM 0 HA PRO A 7 7.226 -9.641 -0.625 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.268 -9.984 -0.198 1.00 0.00 H new ATOM 0 HB3 PRO A 7 5.522 -11.208 -0.185 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.411 -10.385 2.160 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.121 -10.765 2.094 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.785 -8.029 1.974 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.225 -8.496 2.857 1.00 0.00 H new ATOM 112 N CYS A 8 5.164 -7.273 -1.372 1.00 0.00 N ATOM 113 CA CYS A 8 4.777 -6.346 -2.415 1.00 0.00 C ATOM 114 C CYS A 8 5.942 -5.972 -3.349 1.00 0.00 C ATOM 115 O CYS A 8 5.725 -5.815 -4.550 1.00 0.00 O ATOM 116 CB CYS A 8 4.205 -5.117 -1.751 1.00 0.00 C ATOM 117 SG CYS A 8 4.170 -3.638 -2.784 1.00 0.00 S ATOM 0 H CYS A 8 4.919 -6.943 -0.438 1.00 0.00 H new ATOM 0 HA CYS A 8 4.034 -6.826 -3.052 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.189 -5.338 -1.425 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.787 -4.902 -0.855 1.00 0.00 H new ATOM 122 N ILE A 9 7.156 -5.776 -2.820 1.00 0.00 N ATOM 123 CA ILE A 9 8.259 -5.299 -3.649 1.00 0.00 C ATOM 124 C ILE A 9 8.621 -6.384 -4.665 1.00 0.00 C ATOM 125 O ILE A 9 8.899 -7.516 -4.269 1.00 0.00 O ATOM 126 CB ILE A 9 9.458 -4.863 -2.790 1.00 0.00 C ATOM 127 CG1 ILE A 9 9.139 -3.518 -2.110 1.00 0.00 C ATOM 128 CG2 ILE A 9 10.740 -4.698 -3.620 1.00 0.00 C ATOM 129 CD1 ILE A 9 8.942 -3.747 -0.626 1.00 0.00 C ATOM 0 H ILE A 9 7.393 -5.938 -1.841 1.00 0.00 H new ATOM 0 HA ILE A 9 7.950 -4.408 -4.196 1.00 0.00 H new ATOM 0 HB ILE A 9 9.629 -5.646 -2.051 1.00 0.00 H new ATOM 0 HG12 ILE A 9 9.951 -2.811 -2.277 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.241 -3.080 -2.545 1.00 0.00 H new ATOM 0 HG21 ILE A 9 11.558 -4.389 -2.969 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.992 -5.647 -4.094 1.00 0.00 H new ATOM 0 HG23 ILE A 9 10.582 -3.940 -4.387 1.00 0.00 H new ATOM 0 HD11 ILE A 9 8.716 -2.799 -0.138 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.116 -4.441 -0.471 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.853 -4.167 -0.199 1.00 0.00 H new ATOM 141 N GLY A 10 8.630 -6.065 -5.963 1.00 0.00 N ATOM 142 CA GLY A 10 8.891 -7.046 -6.986 1.00 0.00 C ATOM 143 C GLY A 10 9.399 -6.384 -8.256 1.00 0.00 C ATOM 144 O GLY A 10 10.124 -5.391 -8.254 1.00 0.00 O ATOM 0 H GLY A 10 8.457 -5.125 -6.318 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.627 -7.765 -6.627 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.980 -7.604 -7.201 1.00 0.00 H new ATOM 148 N THR A 11 9.031 -6.991 -9.371 1.00 0.00 N ATOM 149 CA THR A 11 9.525 -6.712 -10.689 1.00 0.00 C ATOM 150 C THR A 11 8.671 -5.624 -11.331 1.00 0.00 C ATOM 151 O THR A 11 7.995 -5.882 -12.325 1.00 0.00 O ATOM 152 CB THR A 11 9.435 -8.049 -11.428 1.00 0.00 C ATOM 153 OG1 THR A 11 8.187 -8.658 -11.153 1.00 0.00 O ATOM 154 CG2 THR A 11 10.554 -8.998 -10.986 1.00 0.00 C ATOM 0 H THR A 11 8.335 -7.737 -9.369 1.00 0.00 H new ATOM 0 HA THR A 11 10.548 -6.335 -10.704 1.00 0.00 H new ATOM 0 HB THR A 11 9.537 -7.855 -12.496 1.00 0.00 H new ATOM 0 HG1 THR A 11 8.129 -9.513 -11.628 1.00 0.00 H new ATOM 0 HG21 THR A 11 10.466 -9.940 -11.527 1.00 0.00 H new ATOM 0 HG22 THR A 11 11.522 -8.545 -11.201 1.00 0.00 H new ATOM 0 HG23 THR A 11 10.471 -9.185 -9.915 1.00 0.00 H new ATOM 162 N LYS A 12 8.702 -4.424 -10.750 1.00 0.00 N ATOM 163 CA LYS A 12 7.953 -3.270 -11.228 1.00 0.00 C ATOM 164 C LYS A 12 6.453 -3.597 -11.287 1.00 0.00 C ATOM 165 O LYS A 12 5.879 -3.732 -12.367 1.00 0.00 O ATOM 166 CB LYS A 12 8.575 -2.728 -12.529 1.00 0.00 C ATOM 167 CG LYS A 12 8.044 -1.368 -13.021 1.00 0.00 C ATOM 168 CD LYS A 12 7.874 -0.300 -11.921 1.00 0.00 C ATOM 169 CE LYS A 12 6.423 -0.283 -11.408 1.00 0.00 C ATOM 170 NZ LYS A 12 6.299 -0.213 -9.939 1.00 0.00 N ATOM 0 H LYS A 12 9.260 -4.227 -9.919 1.00 0.00 H new ATOM 0 HA LYS A 12 8.027 -2.441 -10.524 1.00 0.00 H new ATOM 0 HB2 LYS A 12 9.652 -2.643 -12.385 1.00 0.00 H new ATOM 0 HB3 LYS A 12 8.416 -3.464 -13.317 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.725 -0.982 -13.780 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.081 -1.525 -13.507 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.556 -0.507 -11.096 1.00 0.00 H new ATOM 0 HD3 LYS A 12 8.139 0.681 -12.314 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.905 0.570 -11.846 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.914 -1.180 -11.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.348 -0.524 -9.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.011 -0.832 -9.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.451 0.766 -9.624 1.00 0.00 H new ATOM 184 N CYS A 13 5.805 -3.685 -10.118 1.00 0.00 N ATOM 185 CA CYS A 13 4.374 -3.974 -10.031 1.00 0.00 C ATOM 186 C CYS A 13 3.558 -2.792 -10.558 1.00 0.00 C ATOM 187 O CYS A 13 3.962 -1.641 -10.388 1.00 0.00 O ATOM 188 CB CYS A 13 3.961 -4.287 -8.616 1.00 0.00 C ATOM 189 SG CYS A 13 2.196 -4.675 -8.451 1.00 0.00 S ATOM 0 H CYS A 13 6.258 -3.558 -9.213 1.00 0.00 H new ATOM 0 HA CYS A 13 4.177 -4.852 -10.647 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.547 -5.131 -8.252 1.00 0.00 H new ATOM 0 HB3 CYS A 13 4.200 -3.436 -7.979 1.00 0.00 H new ATOM 194 N ALA A 14 2.406 -3.082 -11.171 1.00 0.00 N ATOM 195 CA ALA A 14 1.392 -2.117 -11.562 1.00 0.00 C ATOM 196 C ALA A 14 0.032 -2.811 -11.459 1.00 0.00 C ATOM 197 O ALA A 14 -0.415 -3.458 -12.405 1.00 0.00 O ATOM 198 CB ALA A 14 1.672 -1.606 -12.980 1.00 0.00 C ATOM 0 H ALA A 14 2.151 -4.039 -11.416 1.00 0.00 H new ATOM 0 HA ALA A 14 1.401 -1.245 -10.908 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.907 -0.883 -13.264 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.651 -1.128 -13.008 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.657 -2.443 -13.678 1.00 0.00 H new ATOM 204 N SER A 15 -0.617 -2.738 -10.292 1.00 0.00 N ATOM 205 CA SER A 15 -1.957 -3.293 -10.099 1.00 0.00 C ATOM 206 C SER A 15 -2.785 -2.416 -9.158 1.00 0.00 C ATOM 207 O SER A 15 -3.858 -1.955 -9.547 1.00 0.00 O ATOM 208 CB SER A 15 -1.880 -4.752 -9.640 1.00 0.00 C ATOM 209 OG SER A 15 -1.073 -5.497 -10.533 1.00 0.00 O ATOM 0 H SER A 15 -0.229 -2.294 -9.460 1.00 0.00 H new ATOM 0 HA SER A 15 -2.477 -3.293 -11.057 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.466 -4.804 -8.633 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.881 -5.182 -9.596 1.00 0.00 H new ATOM 0 HG SER A 15 -1.027 -6.429 -10.233 1.00 0.00 H new ATOM 215 N CYS A 16 -2.287 -2.140 -7.948 1.00 0.00 N ATOM 216 CA CYS A 16 -2.908 -1.174 -7.045 1.00 0.00 C ATOM 217 C CYS A 16 -2.671 0.256 -7.577 1.00 0.00 C ATOM 218 O CYS A 16 -1.887 1.029 -7.034 1.00 0.00 O ATOM 219 CB CYS A 16 -2.485 -1.408 -5.602 1.00 0.00 C ATOM 220 SG CYS A 16 -0.733 -1.289 -5.167 1.00 0.00 S ATOM 0 H CYS A 16 -1.447 -2.579 -7.572 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.989 -1.314 -7.027 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.027 -0.694 -4.981 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.827 -2.403 -5.317 1.00 0.00 H new ATOM 225 N VAL A 17 -3.343 0.586 -8.688 1.00 0.00 N ATOM 226 CA VAL A 17 -3.261 1.869 -9.380 1.00 0.00 C ATOM 227 C VAL A 17 -4.684 2.446 -9.517 1.00 0.00 C ATOM 228 O VAL A 17 -5.363 2.653 -8.512 1.00 0.00 O ATOM 229 CB VAL A 17 -2.481 1.717 -10.699 1.00 0.00 C ATOM 230 CG1 VAL A 17 -2.139 3.079 -11.330 1.00 0.00 C ATOM 231 CG2 VAL A 17 -1.167 0.951 -10.495 1.00 0.00 C ATOM 0 H VAL A 17 -3.984 -0.064 -9.144 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.688 2.600 -8.809 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.139 1.160 -11.366 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.589 2.922 -12.258 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.059 3.624 -11.541 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.526 3.657 -10.638 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.645 0.864 -11.448 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.539 1.489 -9.785 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.383 -0.045 -10.107 1.00 0.00 H new ATOM 241 N GLU A 18 -5.189 2.632 -10.744 1.00 0.00 N ATOM 242 CA GLU A 18 -6.436 3.327 -11.074 1.00 0.00 C ATOM 243 C GLU A 18 -7.718 2.668 -10.536 1.00 0.00 C ATOM 244 O GLU A 18 -8.822 3.090 -10.873 1.00 0.00 O ATOM 245 CB GLU A 18 -6.492 3.454 -12.603 1.00 0.00 C ATOM 246 CG GLU A 18 -6.617 2.077 -13.276 1.00 0.00 C ATOM 247 CD GLU A 18 -6.064 2.090 -14.692 1.00 0.00 C ATOM 248 OE1 GLU A 18 -6.738 2.679 -15.563 1.00 0.00 O ATOM 249 OE2 GLU A 18 -4.967 1.517 -14.866 1.00 0.00 O ATOM 0 H GLU A 18 -4.712 2.283 -11.575 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.414 4.296 -10.576 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.340 4.078 -12.887 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -5.593 3.955 -12.961 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -6.084 1.333 -12.684 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -7.664 1.776 -13.297 1.00 0.00 H new ATOM 256 N VAL A 19 -7.587 1.635 -9.706 1.00 0.00 N ATOM 257 CA VAL A 19 -8.692 0.954 -9.060 1.00 0.00 C ATOM 258 C VAL A 19 -9.124 1.722 -7.809 1.00 0.00 C ATOM 259 O VAL A 19 -10.266 1.585 -7.372 1.00 0.00 O ATOM 260 CB VAL A 19 -8.292 -0.498 -8.740 1.00 0.00 C ATOM 261 CG1 VAL A 19 -7.945 -1.250 -10.033 1.00 0.00 C ATOM 262 CG2 VAL A 19 -7.113 -0.590 -7.757 1.00 0.00 C ATOM 0 H VAL A 19 -6.678 1.242 -9.461 1.00 0.00 H new ATOM 0 HA VAL A 19 -9.549 0.921 -9.732 1.00 0.00 H new ATOM 0 HB VAL A 19 -9.153 -0.960 -8.257 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -7.664 -2.275 -9.793 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.812 -1.256 -10.694 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -7.113 -0.753 -10.531 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -6.876 -1.637 -7.570 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -6.243 -0.092 -8.185 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -7.383 -0.105 -6.819 1.00 0.00 H new ATOM 272 N CYS A 20 -8.217 2.500 -7.203 1.00 0.00 N ATOM 273 CA CYS A 20 -8.523 3.175 -5.951 1.00 0.00 C ATOM 274 C CYS A 20 -9.560 4.289 -6.184 1.00 0.00 C ATOM 275 O CYS A 20 -9.331 5.172 -7.013 1.00 0.00 O ATOM 276 CB CYS A 20 -7.272 3.730 -5.332 1.00 0.00 C ATOM 277 SG CYS A 20 -7.471 4.765 -3.858 1.00 0.00 S ATOM 0 H CYS A 20 -7.277 2.672 -7.561 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.950 2.449 -5.259 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.623 2.894 -5.073 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.751 4.316 -6.089 1.00 0.00 H new ATOM 282 N PRO A 21 -10.678 4.283 -5.437 1.00 0.00 N ATOM 283 CA PRO A 21 -11.738 5.281 -5.484 1.00 0.00 C ATOM 284 C PRO A 21 -11.246 6.727 -5.569 1.00 0.00 C ATOM 285 O PRO A 21 -11.881 7.551 -6.221 1.00 0.00 O ATOM 286 CB PRO A 21 -12.547 5.074 -4.199 1.00 0.00 C ATOM 287 CG PRO A 21 -12.382 3.584 -3.921 1.00 0.00 C ATOM 288 CD PRO A 21 -10.963 3.305 -4.408 1.00 0.00 C ATOM 0 HA PRO A 21 -12.320 5.141 -6.395 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -12.164 5.682 -3.379 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -13.594 5.345 -4.334 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -12.499 3.355 -2.862 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -13.119 2.988 -4.459 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -10.249 3.386 -3.588 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -10.881 2.292 -4.803 1.00 0.00 H new ATOM 296 N VAL A 22 -10.158 7.043 -4.858 1.00 0.00 N ATOM 297 CA VAL A 22 -9.642 8.399 -4.712 1.00 0.00 C ATOM 298 C VAL A 22 -8.174 8.484 -5.150 1.00 0.00 C ATOM 299 O VAL A 22 -7.473 9.393 -4.713 1.00 0.00 O ATOM 300 CB VAL A 22 -9.869 8.877 -3.260 1.00 0.00 C ATOM 301 CG1 VAL A 22 -11.357 9.155 -2.993 1.00 0.00 C ATOM 302 CG2 VAL A 22 -9.329 7.870 -2.234 1.00 0.00 C ATOM 0 H VAL A 22 -9.604 6.346 -4.360 1.00 0.00 H new ATOM 0 HA VAL A 22 -10.186 9.073 -5.373 1.00 0.00 H new ATOM 0 HB VAL A 22 -9.312 9.807 -3.144 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -11.486 9.490 -1.964 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -11.710 9.930 -3.673 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -11.932 8.243 -3.152 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -9.509 8.245 -1.227 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -9.836 6.914 -2.361 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -8.258 7.736 -2.385 1.00 0.00 H new ATOM 312 N ASP A 23 -7.732 7.569 -6.028 1.00 0.00 N ATOM 313 CA ASP A 23 -6.431 7.594 -6.703 1.00 0.00 C ATOM 314 C ASP A 23 -5.286 8.062 -5.791 1.00 0.00 C ATOM 315 O ASP A 23 -4.673 9.104 -6.019 1.00 0.00 O ATOM 316 CB ASP A 23 -6.547 8.442 -7.980 1.00 0.00 C ATOM 317 CG ASP A 23 -5.286 8.387 -8.837 1.00 0.00 C ATOM 318 OD1 ASP A 23 -4.588 7.354 -8.765 1.00 0.00 O ATOM 319 OD2 ASP A 23 -5.068 9.364 -9.586 1.00 0.00 O ATOM 0 H ASP A 23 -8.295 6.762 -6.295 1.00 0.00 H new ATOM 0 HA ASP A 23 -6.166 6.572 -6.975 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -7.397 8.093 -8.567 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -6.752 9.477 -7.707 1.00 0.00 H new ATOM 324 N CYS A 24 -5.023 7.302 -4.722 1.00 0.00 N ATOM 325 CA CYS A 24 -4.084 7.686 -3.670 1.00 0.00 C ATOM 326 C CYS A 24 -3.023 6.607 -3.463 1.00 0.00 C ATOM 327 O CYS A 24 -2.781 6.151 -2.347 1.00 0.00 O ATOM 328 CB CYS A 24 -4.843 8.062 -2.397 1.00 0.00 C ATOM 329 SG CYS A 24 -5.580 6.659 -1.520 1.00 0.00 S ATOM 0 H CYS A 24 -5.462 6.395 -4.564 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.536 8.577 -3.976 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.161 8.579 -1.722 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.632 8.768 -2.655 1.00 0.00 H new ATOM 0 HG CYS A 24 -6.281 5.947 -2.352 1.00 0.00 H new ATOM 335 N ILE A 25 -2.386 6.208 -4.563 1.00 0.00 N ATOM 336 CA ILE A 25 -1.376 5.162 -4.659 1.00 0.00 C ATOM 337 C ILE A 25 -0.178 5.780 -5.395 1.00 0.00 C ATOM 338 O ILE A 25 -0.375 6.370 -6.455 1.00 0.00 O ATOM 339 CB ILE A 25 -1.984 3.914 -5.352 1.00 0.00 C ATOM 340 CG1 ILE A 25 -3.196 4.160 -6.274 1.00 0.00 C ATOM 341 CG2 ILE A 25 -2.443 2.910 -4.283 1.00 0.00 C ATOM 342 CD1 ILE A 25 -2.877 5.000 -7.514 1.00 0.00 C ATOM 0 H ILE A 25 -2.576 6.637 -5.469 1.00 0.00 H new ATOM 0 HA ILE A 25 -1.032 4.805 -3.688 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.176 3.552 -5.987 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.597 3.198 -6.593 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -3.979 4.658 -5.702 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.871 2.032 -4.768 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.589 2.609 -3.676 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.195 3.375 -3.646 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.781 5.127 -8.110 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.505 5.977 -7.206 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.118 4.494 -8.111 1.00 0.00 H new ATOM 354 N HIS A 26 1.051 5.706 -4.852 1.00 0.00 N ATOM 355 CA HIS A 26 2.161 6.491 -5.381 1.00 0.00 C ATOM 356 C HIS A 26 3.481 5.741 -5.427 1.00 0.00 C ATOM 357 O HIS A 26 3.885 5.176 -4.429 1.00 0.00 O ATOM 358 CB HIS A 26 2.350 7.656 -4.420 1.00 0.00 C ATOM 359 CG HIS A 26 1.138 8.554 -4.354 1.00 0.00 C ATOM 360 ND1 HIS A 26 0.688 9.359 -5.377 1.00 0.00 N ATOM 361 CD2 HIS A 26 0.148 8.505 -3.408 1.00 0.00 C ATOM 362 CE1 HIS A 26 -0.534 9.804 -5.037 1.00 0.00 C ATOM 363 NE2 HIS A 26 -0.904 9.312 -3.845 1.00 0.00 N ATOM 0 H HIS A 26 1.291 5.115 -4.056 1.00 0.00 H new ATOM 0 HA HIS A 26 1.914 6.774 -6.404 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.567 7.270 -3.424 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.216 8.242 -4.730 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.191 9.578 -6.237 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.176 7.942 -2.487 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -1.136 10.467 -5.641 1.00 0.00 H new ATOM 371 N GLU A 27 4.223 5.793 -6.525 1.00 0.00 N ATOM 372 CA GLU A 27 5.516 5.122 -6.557 1.00 0.00 C ATOM 373 C GLU A 27 6.605 5.929 -5.859 1.00 0.00 C ATOM 374 O GLU A 27 6.615 7.157 -5.901 1.00 0.00 O ATOM 375 CB GLU A 27 5.931 4.780 -7.985 1.00 0.00 C ATOM 376 CG GLU A 27 5.151 3.545 -8.415 1.00 0.00 C ATOM 377 CD GLU A 27 5.499 3.146 -9.834 1.00 0.00 C ATOM 378 OE1 GLU A 27 6.469 2.369 -9.971 1.00 0.00 O ATOM 379 OE2 GLU A 27 4.775 3.586 -10.751 1.00 0.00 O ATOM 0 H GLU A 27 3.962 6.278 -7.383 1.00 0.00 H new ATOM 0 HA GLU A 27 5.396 4.191 -6.003 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.722 5.615 -8.654 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.003 4.591 -8.036 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.370 2.719 -7.738 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.082 3.743 -8.342 1.00 0.00 H new ATOM 386 N GLY A 28 7.534 5.193 -5.248 1.00 0.00 N ATOM 387 CA GLY A 28 8.785 5.696 -4.711 1.00 0.00 C ATOM 388 C GLY A 28 9.925 5.048 -5.492 1.00 0.00 C ATOM 389 O GLY A 28 10.817 5.738 -5.979 1.00 0.00 O ATOM 0 H GLY A 28 7.424 4.188 -5.111 1.00 0.00 H new ATOM 0 HA2 GLY A 28 8.830 6.781 -4.801 1.00 0.00 H new ATOM 0 HA3 GLY A 28 8.867 5.460 -3.650 1.00 0.00 H new ATOM 393 N GLU A 29 9.874 3.718 -5.616 1.00 0.00 N ATOM 394 CA GLU A 29 10.871 2.892 -6.281 1.00 0.00 C ATOM 395 C GLU A 29 10.186 1.862 -7.189 1.00 0.00 C ATOM 396 O GLU A 29 10.457 1.790 -8.386 1.00 0.00 O ATOM 397 CB GLU A 29 11.803 2.280 -5.226 1.00 0.00 C ATOM 398 CG GLU A 29 11.197 1.314 -4.193 1.00 0.00 C ATOM 399 CD GLU A 29 9.983 1.836 -3.433 1.00 0.00 C ATOM 400 OE1 GLU A 29 8.884 1.771 -4.034 1.00 0.00 O ATOM 401 OE2 GLU A 29 10.154 2.324 -2.297 1.00 0.00 O ATOM 0 H GLU A 29 9.101 3.170 -5.237 1.00 0.00 H new ATOM 0 HA GLU A 29 11.497 3.492 -6.941 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.598 1.750 -5.751 1.00 0.00 H new ATOM 0 HB3 GLU A 29 12.272 3.099 -4.681 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.914 0.394 -4.705 1.00 0.00 H new ATOM 0 HG3 GLU A 29 11.970 1.052 -3.471 1.00 0.00 H new ATOM 408 N ASP A 30 9.279 1.091 -6.593 1.00 0.00 N ATOM 409 CA ASP A 30 8.419 0.090 -7.202 1.00 0.00 C ATOM 410 C ASP A 30 7.020 0.121 -6.577 1.00 0.00 C ATOM 411 O ASP A 30 6.018 0.138 -7.291 1.00 0.00 O ATOM 412 CB ASP A 30 9.016 -1.318 -7.016 1.00 0.00 C ATOM 413 CG ASP A 30 8.055 -2.424 -7.453 1.00 0.00 C ATOM 414 OD1 ASP A 30 7.281 -2.164 -8.405 1.00 0.00 O ATOM 415 OD2 ASP A 30 8.106 -3.516 -6.844 1.00 0.00 O ATOM 0 H ASP A 30 9.117 1.160 -5.588 1.00 0.00 H new ATOM 0 HA ASP A 30 8.345 0.320 -8.265 1.00 0.00 H new ATOM 0 HB2 ASP A 30 9.940 -1.396 -7.590 1.00 0.00 H new ATOM 0 HB3 ASP A 30 9.278 -1.462 -5.968 1.00 0.00 H new ATOM 420 N GLN A 31 6.934 0.102 -5.245 1.00 0.00 N ATOM 421 CA GLN A 31 5.673 -0.124 -4.577 1.00 0.00 C ATOM 422 C GLN A 31 4.823 1.138 -4.554 1.00 0.00 C ATOM 423 O GLN A 31 5.316 2.233 -4.292 1.00 0.00 O ATOM 424 CB GLN A 31 5.898 -0.740 -3.192 1.00 0.00 C ATOM 425 CG GLN A 31 6.676 0.123 -2.187 1.00 0.00 C ATOM 426 CD GLN A 31 6.652 -0.460 -0.776 1.00 0.00 C ATOM 427 OE1 GLN A 31 6.501 -1.775 -0.661 1.00 0.00 O flip ATOM 428 NE2 GLN A 31 6.741 0.262 0.211 1.00 0.00 N flip ATOM 0 H GLN A 31 7.727 0.241 -4.618 1.00 0.00 H new ATOM 0 HA GLN A 31 5.097 -0.853 -5.147 1.00 0.00 H new ATOM 0 HB2 GLN A 31 4.926 -0.977 -2.760 1.00 0.00 H new ATOM 0 HB3 GLN A 31 6.430 -1.683 -3.318 1.00 0.00 H new ATOM 0 HG2 GLN A 31 7.710 0.220 -2.519 1.00 0.00 H new ATOM 0 HG3 GLN A 31 6.251 1.127 -2.169 1.00 0.00 H new ATOM 0 HE21 GLN A 31 6.857 1.269 0.097 1.00 0.00 H new ATOM 0 HE22 GLN A 31 6.700 -0.144 1.146 1.00 0.00 H new ATOM 437 N TYR A 32 3.528 0.967 -4.818 1.00 0.00 N ATOM 438 CA TYR A 32 2.563 2.040 -4.705 1.00 0.00 C ATOM 439 C TYR A 32 2.270 2.298 -3.225 1.00 0.00 C ATOM 440 O TYR A 32 1.527 1.568 -2.575 1.00 0.00 O ATOM 441 CB TYR A 32 1.314 1.706 -5.512 1.00 0.00 C ATOM 442 CG TYR A 32 1.497 1.879 -7.009 1.00 0.00 C ATOM 443 CD1 TYR A 32 2.080 0.854 -7.775 1.00 0.00 C ATOM 444 CD2 TYR A 32 1.203 3.116 -7.614 1.00 0.00 C ATOM 445 CE1 TYR A 32 2.364 1.072 -9.133 1.00 0.00 C ATOM 446 CE2 TYR A 32 1.473 3.324 -8.976 1.00 0.00 C ATOM 447 CZ TYR A 32 2.067 2.303 -9.732 1.00 0.00 C ATOM 448 OH TYR A 32 2.413 2.523 -11.029 1.00 0.00 O ATOM 0 H TYR A 32 3.127 0.078 -5.116 1.00 0.00 H new ATOM 0 HA TYR A 32 2.964 2.963 -5.124 1.00 0.00 H new ATOM 0 HB2 TYR A 32 1.023 0.676 -5.306 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.494 2.342 -5.178 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.309 -0.098 -7.320 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.767 3.910 -7.026 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.815 0.285 -9.720 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.224 4.267 -9.440 1.00 0.00 H new ATOM 0 HH TYR A 32 3.289 2.960 -11.064 1.00 0.00 H new ATOM 458 N TYR A 33 2.875 3.359 -2.707 1.00 0.00 N ATOM 459 CA TYR A 33 2.684 3.938 -1.401 1.00 0.00 C ATOM 460 C TYR A 33 1.263 4.451 -1.351 1.00 0.00 C ATOM 461 O TYR A 33 0.926 5.377 -2.086 1.00 0.00 O ATOM 462 CB TYR A 33 3.688 5.086 -1.223 1.00 0.00 C ATOM 463 CG TYR A 33 5.078 4.580 -0.897 1.00 0.00 C ATOM 464 CD1 TYR A 33 5.347 4.053 0.378 1.00 0.00 C ATOM 465 CD2 TYR A 33 6.022 4.416 -1.927 1.00 0.00 C ATOM 466 CE1 TYR A 33 6.559 3.387 0.628 1.00 0.00 C ATOM 467 CE2 TYR A 33 7.223 3.734 -1.683 1.00 0.00 C ATOM 468 CZ TYR A 33 7.492 3.209 -0.410 1.00 0.00 C ATOM 469 OH TYR A 33 8.728 2.714 -0.119 1.00 0.00 O ATOM 0 H TYR A 33 3.571 3.875 -3.245 1.00 0.00 H new ATOM 0 HA TYR A 33 2.846 3.215 -0.602 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.724 5.681 -2.136 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.346 5.746 -0.426 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.619 4.160 1.169 1.00 0.00 H new ATOM 0 HD2 TYR A 33 5.821 4.817 -2.910 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.774 3.012 1.617 1.00 0.00 H new ATOM 0 HE2 TYR A 33 7.944 3.612 -2.478 1.00 0.00 H new ATOM 0 HH TYR A 33 9.109 2.295 -0.919 1.00 0.00 H new ATOM 479 N ILE A 34 0.430 3.839 -0.512 1.00 0.00 N ATOM 480 CA ILE A 34 -0.935 4.281 -0.369 1.00 0.00 C ATOM 481 C ILE A 34 -0.890 5.516 0.528 1.00 0.00 C ATOM 482 O ILE A 34 -0.229 5.466 1.564 1.00 0.00 O ATOM 483 CB ILE A 34 -1.803 3.139 0.192 1.00 0.00 C ATOM 484 CG1 ILE A 34 -2.072 2.080 -0.901 1.00 0.00 C ATOM 485 CG2 ILE A 34 -3.111 3.727 0.737 1.00 0.00 C ATOM 486 CD1 ILE A 34 -2.593 0.760 -0.333 1.00 0.00 C ATOM 0 H ILE A 34 0.684 3.042 0.071 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.395 4.548 -1.320 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.277 2.640 1.006 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.797 2.475 -1.612 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.151 1.894 -1.454 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.732 2.925 1.136 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.887 4.441 1.529 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.645 4.233 -0.067 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.764 0.056 -1.147 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.858 0.346 0.357 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.529 0.936 0.197 1.00 0.00 H new ATOM 498 N ASP A 35 -1.542 6.615 0.141 1.00 0.00 N ATOM 499 CA ASP A 35 -1.596 7.813 0.970 1.00 0.00 C ATOM 500 C ASP A 35 -2.455 7.533 2.207 1.00 0.00 C ATOM 501 O ASP A 35 -3.637 7.219 2.055 1.00 0.00 O ATOM 502 CB ASP A 35 -2.189 8.989 0.195 1.00 0.00 C ATOM 503 CG ASP A 35 -1.964 10.291 0.935 1.00 0.00 C ATOM 504 OD1 ASP A 35 -2.410 10.318 2.099 1.00 0.00 O ATOM 505 OD2 ASP A 35 -1.399 11.229 0.337 1.00 0.00 O ATOM 0 H ASP A 35 -2.040 6.696 -0.745 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.581 8.075 1.269 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -1.734 9.045 -0.794 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -3.257 8.830 0.046 1.00 0.00 H new ATOM 510 N PRO A 36 -1.910 7.642 3.425 1.00 0.00 N ATOM 511 CA PRO A 36 -2.676 7.390 4.626 1.00 0.00 C ATOM 512 C PRO A 36 -3.687 8.493 4.917 1.00 0.00 C ATOM 513 O PRO A 36 -4.692 8.239 5.578 1.00 0.00 O ATOM 514 CB PRO A 36 -1.648 7.282 5.744 1.00 0.00 C ATOM 515 CG PRO A 36 -0.477 8.140 5.265 1.00 0.00 C ATOM 516 CD PRO A 36 -0.558 8.066 3.741 1.00 0.00 C ATOM 0 HA PRO A 36 -3.270 6.482 4.522 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.049 7.648 6.689 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -1.343 6.248 5.906 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -0.565 9.167 5.619 1.00 0.00 H new ATOM 0 HG3 PRO A 36 0.475 7.756 5.633 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -0.340 9.035 3.293 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.173 7.360 3.347 1.00 0.00 H new ATOM 524 N ASP A 37 -3.414 9.714 4.463 1.00 0.00 N ATOM 525 CA ASP A 37 -4.310 10.839 4.638 1.00 0.00 C ATOM 526 C ASP A 37 -5.489 10.662 3.687 1.00 0.00 C ATOM 527 O ASP A 37 -6.627 10.925 4.075 1.00 0.00 O ATOM 528 CB ASP A 37 -3.604 12.178 4.381 1.00 0.00 C ATOM 529 CG ASP A 37 -2.426 12.466 5.296 1.00 0.00 C ATOM 530 OD1 ASP A 37 -1.526 11.607 5.451 1.00 0.00 O ATOM 531 OD2 ASP A 37 -2.321 13.615 5.784 1.00 0.00 O ATOM 0 H ASP A 37 -2.557 9.945 3.961 1.00 0.00 H new ATOM 0 HA ASP A 37 -4.656 10.862 5.671 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -3.256 12.196 3.348 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -4.332 12.982 4.486 1.00 0.00 H new ATOM 536 N VAL A 38 -5.231 10.247 2.437 1.00 0.00 N ATOM 537 CA VAL A 38 -6.291 10.216 1.429 1.00 0.00 C ATOM 538 C VAL A 38 -7.062 8.886 1.436 1.00 0.00 C ATOM 539 O VAL A 38 -8.262 8.895 1.163 1.00 0.00 O ATOM 540 CB VAL A 38 -5.761 10.632 0.044 1.00 0.00 C ATOM 541 CG1 VAL A 38 -6.894 10.727 -0.987 1.00 0.00 C ATOM 542 CG2 VAL A 38 -5.062 12.001 0.103 1.00 0.00 C ATOM 0 H VAL A 38 -4.317 9.935 2.109 1.00 0.00 H new ATOM 0 HA VAL A 38 -7.033 10.967 1.698 1.00 0.00 H new ATOM 0 HB VAL A 38 -5.051 9.861 -0.257 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -6.484 11.023 -1.952 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -7.382 9.757 -1.082 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -7.622 11.469 -0.660 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -4.699 12.267 -0.890 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -5.769 12.756 0.445 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -4.222 11.951 0.795 1.00 0.00 H new ATOM 552 N CYS A 39 -6.429 7.742 1.738 1.00 0.00 N ATOM 553 CA CYS A 39 -7.145 6.465 1.750 1.00 0.00 C ATOM 554 C CYS A 39 -8.267 6.474 2.795 1.00 0.00 C ATOM 555 O CYS A 39 -8.023 6.531 3.999 1.00 0.00 O ATOM 556 CB CYS A 39 -6.217 5.305 2.000 1.00 0.00 C ATOM 557 SG CYS A 39 -7.064 3.714 2.184 1.00 0.00 S ATOM 0 H CYS A 39 -5.439 7.678 1.973 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.585 6.338 0.761 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.508 5.235 1.175 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.638 5.504 2.902 1.00 0.00 H new ATOM 562 N ILE A 40 -9.514 6.346 2.338 1.00 0.00 N ATOM 563 CA ILE A 40 -10.700 6.345 3.191 1.00 0.00 C ATOM 564 C ILE A 40 -10.971 4.956 3.793 1.00 0.00 C ATOM 565 O ILE A 40 -12.124 4.567 3.960 1.00 0.00 O ATOM 566 CB ILE A 40 -11.898 6.898 2.393 1.00 0.00 C ATOM 567 CG1 ILE A 40 -12.128 6.101 1.094 1.00 0.00 C ATOM 568 CG2 ILE A 40 -11.661 8.382 2.065 1.00 0.00 C ATOM 569 CD1 ILE A 40 -13.516 6.336 0.491 1.00 0.00 C ATOM 0 H ILE A 40 -9.730 6.238 1.347 1.00 0.00 H new ATOM 0 HA ILE A 40 -10.530 7.000 4.046 1.00 0.00 H new ATOM 0 HB ILE A 40 -12.792 6.796 3.009 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -11.368 6.378 0.364 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -12.001 5.038 1.298 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -12.509 8.770 1.501 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -11.552 8.946 2.991 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -10.753 8.483 1.470 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -13.620 5.749 -0.422 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -14.280 6.033 1.207 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -13.637 7.394 0.258 1.00 0.00 H new ATOM 581 N ASP A 41 -9.902 4.220 4.121 1.00 0.00 N ATOM 582 CA ASP A 41 -9.911 2.882 4.708 1.00 0.00 C ATOM 583 C ASP A 41 -10.935 1.942 4.058 1.00 0.00 C ATOM 584 O ASP A 41 -11.728 1.286 4.732 1.00 0.00 O ATOM 585 CB ASP A 41 -10.032 2.967 6.237 1.00 0.00 C ATOM 586 CG ASP A 41 -9.265 1.834 6.898 1.00 0.00 C ATOM 587 OD1 ASP A 41 -8.023 1.986 6.985 1.00 0.00 O ATOM 588 OD2 ASP A 41 -9.888 0.850 7.344 1.00 0.00 O ATOM 0 H ASP A 41 -8.954 4.566 3.974 1.00 0.00 H new ATOM 0 HA ASP A 41 -8.950 2.417 4.487 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -9.647 3.926 6.585 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -11.082 2.921 6.527 1.00 0.00 H new ATOM 593 N CYS A 42 -10.905 1.889 2.724 1.00 0.00 N ATOM 594 CA CYS A 42 -11.736 0.991 1.934 1.00 0.00 C ATOM 595 C CYS A 42 -10.996 -0.340 1.722 1.00 0.00 C ATOM 596 O CYS A 42 -10.065 -0.647 2.465 1.00 0.00 O ATOM 597 CB CYS A 42 -12.193 1.708 0.675 1.00 0.00 C ATOM 598 SG CYS A 42 -11.368 1.406 -0.909 1.00 0.00 S ATOM 0 H CYS A 42 -10.293 2.478 2.159 1.00 0.00 H new ATOM 0 HA CYS A 42 -12.655 0.718 2.453 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -13.249 1.474 0.537 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -12.127 2.778 0.873 1.00 0.00 H new ATOM 603 N GLY A 43 -11.409 -1.142 0.739 1.00 0.00 N ATOM 604 CA GLY A 43 -10.671 -2.308 0.278 1.00 0.00 C ATOM 605 C GLY A 43 -10.177 -2.037 -1.147 1.00 0.00 C ATOM 606 O GLY A 43 -9.531 -1.019 -1.415 1.00 0.00 O ATOM 0 H GLY A 43 -12.283 -0.992 0.235 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.828 -2.509 0.939 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -11.309 -3.192 0.296 1.00 0.00 H new ATOM 610 N ALA A 44 -10.517 -2.944 -2.063 1.00 0.00 N ATOM 611 CA ALA A 44 -10.272 -2.895 -3.496 1.00 0.00 C ATOM 612 C ALA A 44 -8.802 -3.162 -3.793 1.00 0.00 C ATOM 613 O ALA A 44 -8.465 -4.189 -4.378 1.00 0.00 O ATOM 614 CB ALA A 44 -10.787 -1.596 -4.136 1.00 0.00 C ATOM 0 H ALA A 44 -11.009 -3.797 -1.796 1.00 0.00 H new ATOM 0 HA ALA A 44 -10.850 -3.692 -3.964 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -10.579 -1.610 -5.206 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -11.862 -1.513 -3.976 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -10.285 -0.742 -3.680 1.00 0.00 H new ATOM 620 N CYS A 45 -7.925 -2.243 -3.396 1.00 0.00 N ATOM 621 CA CYS A 45 -6.494 -2.355 -3.634 1.00 0.00 C ATOM 622 C CYS A 45 -5.956 -3.669 -3.038 1.00 0.00 C ATOM 623 O CYS A 45 -5.258 -4.423 -3.720 1.00 0.00 O ATOM 624 CB CYS A 45 -5.802 -1.102 -3.150 1.00 0.00 C ATOM 625 SG CYS A 45 -5.994 -0.728 -1.391 1.00 0.00 S ATOM 0 H CYS A 45 -8.193 -1.395 -2.897 1.00 0.00 H new ATOM 0 HA CYS A 45 -6.278 -2.420 -4.700 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -4.738 -1.189 -3.370 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -6.178 -0.256 -3.725 1.00 0.00 H new ATOM 630 N GLU A 46 -6.334 -3.984 -1.796 1.00 0.00 N ATOM 631 CA GLU A 46 -5.959 -5.221 -1.113 1.00 0.00 C ATOM 632 C GLU A 46 -6.353 -6.480 -1.899 1.00 0.00 C ATOM 633 O GLU A 46 -5.554 -7.411 -2.025 1.00 0.00 O ATOM 634 CB GLU A 46 -6.452 -5.228 0.349 1.00 0.00 C ATOM 635 CG GLU A 46 -7.839 -4.623 0.635 1.00 0.00 C ATOM 636 CD GLU A 46 -8.984 -5.430 0.042 1.00 0.00 C ATOM 637 OE1 GLU A 46 -9.411 -6.394 0.705 1.00 0.00 O ATOM 638 OE2 GLU A 46 -9.404 -5.073 -1.081 1.00 0.00 O ATOM 0 H GLU A 46 -6.921 -3.373 -1.228 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.870 -5.249 -1.072 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -6.457 -6.261 0.697 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -5.720 -4.692 0.953 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -7.978 -4.547 1.713 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -7.874 -3.609 0.236 1.00 0.00 H new ATOM 645 N ALA A 47 -7.575 -6.513 -2.431 1.00 0.00 N ATOM 646 CA ALA A 47 -8.054 -7.615 -3.249 1.00 0.00 C ATOM 647 C ALA A 47 -7.348 -7.626 -4.607 1.00 0.00 C ATOM 648 O ALA A 47 -7.102 -8.691 -5.170 1.00 0.00 O ATOM 649 CB ALA A 47 -9.572 -7.511 -3.412 1.00 0.00 C ATOM 0 H ALA A 47 -8.261 -5.769 -2.303 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.822 -8.558 -2.753 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -9.930 -8.338 -4.026 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -10.047 -7.554 -2.432 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -9.822 -6.566 -3.895 1.00 0.00 H new ATOM 655 N VAL A 48 -7.040 -6.445 -5.154 1.00 0.00 N ATOM 656 CA VAL A 48 -6.391 -6.319 -6.448 1.00 0.00 C ATOM 657 C VAL A 48 -4.949 -6.824 -6.386 1.00 0.00 C ATOM 658 O VAL A 48 -4.497 -7.449 -7.343 1.00 0.00 O ATOM 659 CB VAL A 48 -6.525 -4.874 -6.958 1.00 0.00 C ATOM 660 CG1 VAL A 48 -5.515 -4.533 -8.059 1.00 0.00 C ATOM 661 CG2 VAL A 48 -7.946 -4.664 -7.499 1.00 0.00 C ATOM 0 H VAL A 48 -7.238 -5.551 -4.704 1.00 0.00 H new ATOM 0 HA VAL A 48 -6.890 -6.956 -7.179 1.00 0.00 H new ATOM 0 HB VAL A 48 -6.320 -4.213 -6.116 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -5.659 -3.501 -8.378 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -4.502 -4.656 -7.675 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -5.664 -5.199 -8.909 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -8.049 -3.642 -7.863 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -8.131 -5.361 -8.317 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -8.668 -4.840 -6.702 1.00 0.00 H new ATOM 671 N CYS A 49 -4.217 -6.577 -5.291 1.00 0.00 N ATOM 672 CA CYS A 49 -2.893 -7.173 -5.128 1.00 0.00 C ATOM 673 C CYS A 49 -3.049 -8.704 -5.150 1.00 0.00 C ATOM 674 O CYS A 49 -3.624 -9.255 -4.211 1.00 0.00 O ATOM 675 CB CYS A 49 -2.248 -6.714 -3.836 1.00 0.00 C ATOM 676 SG CYS A 49 -0.489 -7.045 -3.670 1.00 0.00 S ATOM 0 H CYS A 49 -4.516 -5.979 -4.520 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.241 -6.855 -5.942 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.406 -5.640 -3.736 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.767 -7.191 -3.005 1.00 0.00 H new ATOM 681 N PRO A 50 -2.515 -9.444 -6.141 1.00 0.00 N ATOM 682 CA PRO A 50 -2.753 -10.885 -6.287 1.00 0.00 C ATOM 683 C PRO A 50 -2.003 -11.731 -5.242 1.00 0.00 C ATOM 684 O PRO A 50 -1.798 -12.929 -5.429 1.00 0.00 O ATOM 685 CB PRO A 50 -2.300 -11.206 -7.716 1.00 0.00 C ATOM 686 CG PRO A 50 -1.175 -10.199 -7.955 1.00 0.00 C ATOM 687 CD PRO A 50 -1.652 -8.956 -7.204 1.00 0.00 C ATOM 0 HA PRO A 50 -3.801 -11.132 -6.116 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -1.948 -12.234 -7.806 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -3.111 -11.083 -8.434 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -0.222 -10.561 -7.569 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -1.034 -9.998 -9.017 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -0.809 -8.397 -6.798 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -2.192 -8.281 -7.868 1.00 0.00 H new ATOM 695 N VAL A 51 -1.582 -11.095 -4.151 1.00 0.00 N ATOM 696 CA VAL A 51 -0.837 -11.618 -3.026 1.00 0.00 C ATOM 697 C VAL A 51 -1.512 -11.131 -1.731 1.00 0.00 C ATOM 698 O VAL A 51 -1.349 -11.758 -0.686 1.00 0.00 O ATOM 699 CB VAL A 51 0.650 -11.176 -3.140 1.00 0.00 C ATOM 700 CG1 VAL A 51 0.986 -10.473 -4.468 1.00 0.00 C ATOM 701 CG2 VAL A 51 1.090 -10.214 -2.032 1.00 0.00 C ATOM 0 H VAL A 51 -1.778 -10.102 -4.029 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.840 -12.708 -3.015 1.00 0.00 H new ATOM 0 HB VAL A 51 1.183 -12.123 -3.062 1.00 0.00 H new ATOM 0 HG11 VAL A 51 2.040 -10.194 -4.475 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.784 -11.149 -5.299 1.00 0.00 H new ATOM 0 HG13 VAL A 51 0.373 -9.578 -4.571 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.137 -9.949 -2.175 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.479 -9.312 -2.069 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.967 -10.696 -1.062 1.00 0.00 H new ATOM 711 N SER A 52 -2.231 -9.998 -1.781 1.00 0.00 N ATOM 712 CA SER A 52 -2.790 -9.324 -0.623 1.00 0.00 C ATOM 713 C SER A 52 -1.716 -9.056 0.435 1.00 0.00 C ATOM 714 O SER A 52 -1.833 -9.481 1.582 1.00 0.00 O ATOM 715 CB SER A 52 -4.004 -10.100 -0.108 1.00 0.00 C ATOM 716 OG SER A 52 -4.909 -10.296 -1.182 1.00 0.00 O ATOM 0 H SER A 52 -2.439 -9.521 -2.658 1.00 0.00 H new ATOM 0 HA SER A 52 -3.153 -8.337 -0.908 1.00 0.00 H new ATOM 0 HB2 SER A 52 -3.692 -11.060 0.303 1.00 0.00 H new ATOM 0 HB3 SER A 52 -4.489 -9.551 0.699 1.00 0.00 H new ATOM 0 HG SER A 52 -5.189 -9.426 -1.536 1.00 0.00 H new ATOM 722 N ALA A 53 -0.674 -8.316 0.033 1.00 0.00 N ATOM 723 CA ALA A 53 0.386 -7.821 0.913 1.00 0.00 C ATOM 724 C ALA A 53 -0.028 -6.520 1.606 1.00 0.00 C ATOM 725 O ALA A 53 0.653 -6.063 2.525 1.00 0.00 O ATOM 726 CB ALA A 53 1.660 -7.585 0.095 1.00 0.00 C ATOM 0 H ALA A 53 -0.544 -8.039 -0.940 1.00 0.00 H new ATOM 0 HA ALA A 53 0.570 -8.571 1.682 1.00 0.00 H new ATOM 0 HB1 ALA A 53 2.450 -7.216 0.750 1.00 0.00 H new ATOM 0 HB2 ALA A 53 1.977 -8.522 -0.364 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.461 -6.849 -0.684 1.00 0.00 H new ATOM 732 N ILE A 54 -1.118 -5.913 1.132 1.00 0.00 N ATOM 733 CA ILE A 54 -1.695 -4.711 1.697 1.00 0.00 C ATOM 734 C ILE A 54 -2.552 -5.133 2.886 1.00 0.00 C ATOM 735 O ILE A 54 -3.402 -6.012 2.746 1.00 0.00 O ATOM 736 CB ILE A 54 -2.544 -3.981 0.641 1.00 0.00 C ATOM 737 CG1 ILE A 54 -1.792 -3.881 -0.699 1.00 0.00 C ATOM 738 CG2 ILE A 54 -2.916 -2.594 1.186 1.00 0.00 C ATOM 739 CD1 ILE A 54 -2.528 -3.081 -1.781 1.00 0.00 C ATOM 0 H ILE A 54 -1.631 -6.261 0.322 1.00 0.00 H new ATOM 0 HA ILE A 54 -0.915 -4.021 2.021 1.00 0.00 H new ATOM 0 HB ILE A 54 -3.456 -4.545 0.446 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -0.820 -3.421 -0.522 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -1.605 -4.888 -1.073 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -3.518 -2.063 0.449 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -3.486 -2.706 2.108 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.007 -2.027 1.388 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -1.928 -3.061 -2.691 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -3.489 -3.551 -1.991 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -2.691 -2.061 -1.432 1.00 0.00 H new ATOM 751 N TYR A 55 -2.342 -4.510 4.044 1.00 0.00 N ATOM 752 CA TYR A 55 -3.136 -4.726 5.233 1.00 0.00 C ATOM 753 C TYR A 55 -3.430 -3.367 5.845 1.00 0.00 C ATOM 754 O TYR A 55 -2.846 -2.369 5.433 1.00 0.00 O ATOM 755 CB TYR A 55 -2.302 -5.560 6.203 1.00 0.00 C ATOM 756 CG TYR A 55 -2.001 -6.961 5.722 1.00 0.00 C ATOM 757 CD1 TYR A 55 -3.052 -7.876 5.531 1.00 0.00 C ATOM 758 CD2 TYR A 55 -0.686 -7.317 5.364 1.00 0.00 C ATOM 759 CE1 TYR A 55 -2.794 -9.132 4.957 1.00 0.00 C ATOM 760 CE2 TYR A 55 -0.428 -8.581 4.810 1.00 0.00 C ATOM 761 CZ TYR A 55 -1.483 -9.481 4.594 1.00 0.00 C ATOM 762 OH TYR A 55 -1.249 -10.649 3.937 1.00 0.00 O ATOM 0 H TYR A 55 -1.596 -3.827 4.176 1.00 0.00 H new ATOM 0 HA TYR A 55 -4.070 -5.242 5.010 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -1.361 -5.043 6.391 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -2.828 -5.621 7.156 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -4.057 -7.613 5.826 1.00 0.00 H new ATOM 0 HD2 TYR A 55 0.123 -6.618 5.516 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -3.603 -9.829 4.795 1.00 0.00 H new ATOM 0 HE2 TYR A 55 0.582 -8.861 4.550 1.00 0.00 H new ATOM 0 HH TYR A 55 -1.396 -10.519 2.977 1.00 0.00 H new ATOM 772 N HIS A 56 -4.312 -3.313 6.844 1.00 0.00 N ATOM 773 CA HIS A 56 -4.466 -2.097 7.621 1.00 0.00 C ATOM 774 C HIS A 56 -3.116 -1.764 8.237 1.00 0.00 C ATOM 775 O HIS A 56 -2.372 -2.659 8.637 1.00 0.00 O ATOM 776 CB HIS A 56 -5.523 -2.291 8.708 1.00 0.00 C ATOM 777 CG HIS A 56 -6.193 -1.019 9.161 1.00 0.00 C ATOM 778 ND1 HIS A 56 -5.806 -0.284 10.243 1.00 0.00 N flip ATOM 779 CD2 HIS A 56 -7.393 -0.499 8.719 1.00 0.00 C flip ATOM 780 CE1 HIS A 56 -6.765 0.700 10.474 1.00 0.00 C flip ATOM 781 NE2 HIS A 56 -7.709 0.519 9.540 1.00 0.00 N flip ATOM 0 H HIS A 56 -4.917 -4.085 7.125 1.00 0.00 H new ATOM 0 HA HIS A 56 -4.798 -1.278 6.983 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -6.285 -2.977 8.338 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -5.057 -2.768 9.570 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -7.969 -0.844 7.874 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -6.751 1.454 11.247 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -8.557 1.080 9.462 1.00 0.00 H new ATOM 789 N GLU A 57 -2.790 -0.482 8.323 1.00 0.00 N ATOM 790 CA GLU A 57 -1.523 -0.058 8.861 1.00 0.00 C ATOM 791 C GLU A 57 -1.195 -0.661 10.213 1.00 0.00 C ATOM 792 O GLU A 57 -0.064 -1.077 10.459 1.00 0.00 O ATOM 793 CB GLU A 57 -1.489 1.459 8.850 1.00 0.00 C ATOM 794 CG GLU A 57 -2.607 2.051 9.686 1.00 0.00 C ATOM 795 CD GLU A 57 -2.947 3.458 9.240 1.00 0.00 C ATOM 796 OE1 GLU A 57 -1.992 4.199 8.915 1.00 0.00 O ATOM 797 OE2 GLU A 57 -4.154 3.762 9.174 1.00 0.00 O ATOM 0 H GLU A 57 -3.396 0.281 8.022 1.00 0.00 H new ATOM 0 HA GLU A 57 -0.725 -0.441 8.225 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -0.528 1.804 9.231 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -1.573 1.817 7.824 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -3.493 1.420 9.611 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -2.312 2.062 10.735 1.00 0.00 H new ATOM 804 N ASP A 58 -2.194 -0.754 11.079 1.00 0.00 N ATOM 805 CA ASP A 58 -1.959 -1.390 12.364 1.00 0.00 C ATOM 806 C ASP A 58 -1.859 -2.908 12.251 1.00 0.00 C ATOM 807 O ASP A 58 -1.171 -3.548 13.043 1.00 0.00 O ATOM 808 CB ASP A 58 -2.921 -0.936 13.459 1.00 0.00 C ATOM 809 CG ASP A 58 -2.403 -1.391 14.824 1.00 0.00 C ATOM 810 OD1 ASP A 58 -1.157 -1.437 14.985 1.00 0.00 O ATOM 811 OD2 ASP A 58 -3.262 -1.684 15.679 1.00 0.00 O ATOM 0 H ASP A 58 -3.142 -0.411 10.924 1.00 0.00 H new ATOM 0 HA ASP A 58 -0.980 -1.039 12.689 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -3.021 0.149 13.441 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -3.913 -1.351 13.279 1.00 0.00 H new ATOM 816 N PHE A 59 -2.496 -3.495 11.236 1.00 0.00 N ATOM 817 CA PHE A 59 -2.462 -4.936 11.064 1.00 0.00 C ATOM 818 C PHE A 59 -1.064 -5.351 10.617 1.00 0.00 C ATOM 819 O PHE A 59 -0.631 -6.467 10.894 1.00 0.00 O ATOM 820 CB PHE A 59 -3.505 -5.365 10.034 1.00 0.00 C ATOM 821 CG PHE A 59 -4.969 -5.341 10.436 1.00 0.00 C ATOM 822 CD1 PHE A 59 -5.411 -4.709 11.617 1.00 0.00 C ATOM 823 CD2 PHE A 59 -5.912 -5.911 9.560 1.00 0.00 C ATOM 824 CE1 PHE A 59 -6.785 -4.618 11.895 1.00 0.00 C ATOM 825 CE2 PHE A 59 -7.286 -5.822 9.841 1.00 0.00 C ATOM 826 CZ PHE A 59 -7.723 -5.168 11.005 1.00 0.00 C ATOM 0 H PHE A 59 -3.035 -2.994 10.530 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.696 -5.426 12.009 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -3.390 -4.725 9.159 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -3.263 -6.380 9.720 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -4.692 -4.295 12.308 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -5.578 -6.419 8.668 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -7.121 -4.124 12.795 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -8.006 -6.256 9.163 1.00 0.00 H new ATOM 0 HZ PHE A 59 -8.779 -5.088 11.216 1.00 0.00 H new ATOM 836 N VAL A 60 -0.357 -4.461 9.914 1.00 0.00 N ATOM 837 CA VAL A 60 1.036 -4.689 9.586 1.00 0.00 C ATOM 838 C VAL A 60 1.855 -4.873 10.884 1.00 0.00 C ATOM 839 O VAL A 60 1.805 -3.996 11.758 1.00 0.00 O ATOM 840 CB VAL A 60 1.553 -3.560 8.681 1.00 0.00 C ATOM 841 CG1 VAL A 60 3.063 -3.710 8.478 1.00 0.00 C ATOM 842 CG2 VAL A 60 0.832 -3.634 7.325 1.00 0.00 C ATOM 0 H VAL A 60 -0.734 -3.580 9.566 1.00 0.00 H new ATOM 0 HA VAL A 60 1.149 -5.612 9.017 1.00 0.00 H new ATOM 0 HB VAL A 60 1.355 -2.595 9.147 1.00 0.00 H new ATOM 0 HG11 VAL A 60 3.425 -2.907 7.836 1.00 0.00 H new ATOM 0 HG12 VAL A 60 3.567 -3.658 9.443 1.00 0.00 H new ATOM 0 HG13 VAL A 60 3.273 -4.672 8.010 1.00 0.00 H new ATOM 0 HG21 VAL A 60 1.193 -2.836 6.677 1.00 0.00 H new ATOM 0 HG22 VAL A 60 1.032 -4.599 6.859 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -0.241 -3.520 7.477 1.00 0.00 H new ATOM 852 N PRO A 61 2.589 -5.998 11.021 1.00 0.00 N ATOM 853 CA PRO A 61 3.459 -6.272 12.160 1.00 0.00 C ATOM 854 C PRO A 61 4.529 -5.199 12.352 1.00 0.00 C ATOM 855 O PRO A 61 5.006 -4.612 11.385 1.00 0.00 O ATOM 856 CB PRO A 61 4.132 -7.617 11.867 1.00 0.00 C ATOM 857 CG PRO A 61 3.160 -8.312 10.923 1.00 0.00 C ATOM 858 CD PRO A 61 2.585 -7.149 10.122 1.00 0.00 C ATOM 0 HA PRO A 61 2.870 -6.286 13.077 1.00 0.00 H new ATOM 0 HB2 PRO A 61 5.110 -7.483 11.406 1.00 0.00 H new ATOM 0 HB3 PRO A 61 4.286 -8.194 12.779 1.00 0.00 H new ATOM 0 HG2 PRO A 61 3.664 -9.035 10.282 1.00 0.00 H new ATOM 0 HG3 PRO A 61 2.385 -8.853 11.466 1.00 0.00 H new ATOM 0 HD2 PRO A 61 3.186 -6.952 9.234 1.00 0.00 H new ATOM 0 HD3 PRO A 61 1.575 -7.373 9.780 1.00 0.00 H new ATOM 866 N GLU A 62 4.931 -4.974 13.599 1.00 0.00 N ATOM 867 CA GLU A 62 5.944 -4.073 14.089 1.00 0.00 C ATOM 868 C GLU A 62 7.237 -4.095 13.271 1.00 0.00 C ATOM 869 O GLU A 62 7.749 -3.036 12.914 1.00 0.00 O ATOM 870 CB GLU A 62 6.108 -4.476 15.551 1.00 0.00 C ATOM 871 CG GLU A 62 5.069 -3.784 16.455 1.00 0.00 C ATOM 872 CD GLU A 62 3.639 -4.004 15.975 1.00 0.00 C ATOM 873 OE1 GLU A 62 3.305 -5.183 15.727 1.00 0.00 O ATOM 874 OE2 GLU A 62 2.934 -2.994 15.757 1.00 0.00 O ATOM 0 H GLU A 62 4.499 -5.482 14.371 1.00 0.00 H new ATOM 0 HA GLU A 62 5.655 -3.027 13.992 1.00 0.00 H new ATOM 0 HB2 GLU A 62 6.008 -5.557 15.643 1.00 0.00 H new ATOM 0 HB3 GLU A 62 7.112 -4.219 15.889 1.00 0.00 H new ATOM 0 HG2 GLU A 62 5.169 -4.161 17.473 1.00 0.00 H new ATOM 0 HG3 GLU A 62 5.277 -2.715 16.489 1.00 0.00 H new ATOM 881 N GLU A 63 7.742 -5.274 12.915 1.00 0.00 N ATOM 882 CA GLU A 63 8.874 -5.423 12.009 1.00 0.00 C ATOM 883 C GLU A 63 8.700 -4.567 10.747 1.00 0.00 C ATOM 884 O GLU A 63 9.662 -3.979 10.249 1.00 0.00 O ATOM 885 CB GLU A 63 9.042 -6.895 11.617 1.00 0.00 C ATOM 886 CG GLU A 63 9.252 -7.840 12.813 1.00 0.00 C ATOM 887 CD GLU A 63 7.966 -8.483 13.333 1.00 0.00 C ATOM 888 OE1 GLU A 63 6.956 -7.753 13.441 1.00 0.00 O ATOM 889 OE2 GLU A 63 8.020 -9.698 13.614 1.00 0.00 O ATOM 0 H GLU A 63 7.371 -6.162 13.253 1.00 0.00 H new ATOM 0 HA GLU A 63 9.767 -5.079 12.531 1.00 0.00 H new ATOM 0 HB2 GLU A 63 8.160 -7.216 11.064 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.892 -6.986 10.941 1.00 0.00 H new ATOM 0 HG2 GLU A 63 9.948 -8.627 12.523 1.00 0.00 H new ATOM 0 HG3 GLU A 63 9.721 -7.283 13.624 1.00 0.00 H new ATOM 896 N TRP A 64 7.467 -4.525 10.238 1.00 0.00 N ATOM 897 CA TRP A 64 7.060 -3.862 9.011 1.00 0.00 C ATOM 898 C TRP A 64 6.281 -2.565 9.270 1.00 0.00 C ATOM 899 O TRP A 64 5.970 -1.853 8.314 1.00 0.00 O ATOM 900 CB TRP A 64 6.283 -4.874 8.158 1.00 0.00 C ATOM 901 CG TRP A 64 7.083 -5.988 7.539 1.00 0.00 C ATOM 902 CD1 TRP A 64 8.434 -6.037 7.418 1.00 0.00 C ATOM 903 CD2 TRP A 64 6.586 -7.186 6.864 1.00 0.00 C ATOM 904 NE1 TRP A 64 8.795 -7.165 6.714 1.00 0.00 N ATOM 905 CE2 TRP A 64 7.703 -7.909 6.354 1.00 0.00 C ATOM 906 CE3 TRP A 64 5.306 -7.718 6.584 1.00 0.00 C ATOM 907 CZ2 TRP A 64 7.571 -9.076 5.595 1.00 0.00 C ATOM 908 CZ3 TRP A 64 5.159 -8.874 5.790 1.00 0.00 C ATOM 909 CH2 TRP A 64 6.290 -9.529 5.267 1.00 0.00 C ATOM 0 H TRP A 64 6.684 -4.982 10.704 1.00 0.00 H new ATOM 0 HA TRP A 64 7.943 -3.536 8.461 1.00 0.00 H new ATOM 0 HB2 TRP A 64 5.505 -5.318 8.780 1.00 0.00 H new ATOM 0 HB3 TRP A 64 5.780 -4.330 7.358 1.00 0.00 H new ATOM 0 HD1 TRP A 64 9.121 -5.304 7.813 1.00 0.00 H new ATOM 0 HE1 TRP A 64 9.758 -7.415 6.489 1.00 0.00 H new ATOM 0 HE3 TRP A 64 4.428 -7.232 6.984 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 8.445 -9.619 5.267 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 4.172 -9.260 5.582 1.00 0.00 H new ATOM 0 HH2 TRP A 64 6.168 -10.380 4.613 1.00 0.00 H new ATOM 920 N LYS A 65 6.022 -2.177 10.528 1.00 0.00 N ATOM 921 CA LYS A 65 5.495 -0.870 10.868 1.00 0.00 C ATOM 922 C LYS A 65 6.450 0.219 10.339 1.00 0.00 C ATOM 923 O LYS A 65 6.044 1.353 10.091 1.00 0.00 O ATOM 924 CB LYS A 65 5.316 -0.813 12.388 1.00 0.00 C ATOM 925 CG LYS A 65 4.054 -1.499 12.945 1.00 0.00 C ATOM 926 CD LYS A 65 2.745 -0.838 12.516 1.00 0.00 C ATOM 927 CE LYS A 65 1.672 -0.881 13.619 1.00 0.00 C ATOM 928 NZ LYS A 65 1.173 -2.241 13.934 1.00 0.00 N ATOM 0 H LYS A 65 6.178 -2.777 11.338 1.00 0.00 H new ATOM 0 HA LYS A 65 4.525 -0.693 10.403 1.00 0.00 H new ATOM 0 HB2 LYS A 65 6.189 -1.269 12.854 1.00 0.00 H new ATOM 0 HB3 LYS A 65 5.302 0.233 12.693 1.00 0.00 H new ATOM 0 HG2 LYS A 65 4.046 -2.540 12.621 1.00 0.00 H new ATOM 0 HG3 LYS A 65 4.107 -1.504 14.034 1.00 0.00 H new ATOM 0 HD2 LYS A 65 2.938 0.199 12.242 1.00 0.00 H new ATOM 0 HD3 LYS A 65 2.365 -1.337 11.625 1.00 0.00 H new ATOM 0 HE2 LYS A 65 2.083 -0.439 14.526 1.00 0.00 H new ATOM 0 HE3 LYS A 65 0.830 -0.260 13.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 0.141 -2.212 14.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 1.411 -2.887 13.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 1.617 -2.579 14.812 1.00 0.00 H new ATOM 942 N SER A 66 7.718 -0.130 10.116 1.00 0.00 N ATOM 943 CA SER A 66 8.694 0.669 9.398 1.00 0.00 C ATOM 944 C SER A 66 8.096 1.178 8.079 1.00 0.00 C ATOM 945 O SER A 66 8.204 2.364 7.764 1.00 0.00 O ATOM 946 CB SER A 66 9.913 -0.231 9.141 1.00 0.00 C ATOM 947 OG SER A 66 9.471 -1.579 9.065 1.00 0.00 O ATOM 0 H SER A 66 8.102 -1.015 10.447 1.00 0.00 H new ATOM 0 HA SER A 66 8.987 1.545 9.977 1.00 0.00 H new ATOM 0 HB2 SER A 66 10.408 0.058 8.214 1.00 0.00 H new ATOM 0 HB3 SER A 66 10.644 -0.117 9.942 1.00 0.00 H new ATOM 0 HG SER A 66 9.868 -2.095 9.797 1.00 0.00 H new ATOM 953 N TYR A 67 7.431 0.308 7.310 1.00 0.00 N ATOM 954 CA TYR A 67 6.774 0.745 6.086 1.00 0.00 C ATOM 955 C TYR A 67 5.652 1.717 6.395 1.00 0.00 C ATOM 956 O TYR A 67 5.432 2.627 5.613 1.00 0.00 O ATOM 957 CB TYR A 67 6.210 -0.404 5.252 1.00 0.00 C ATOM 958 CG TYR A 67 7.271 -1.301 4.643 1.00 0.00 C ATOM 959 CD1 TYR A 67 7.930 -0.895 3.468 1.00 0.00 C ATOM 960 CD2 TYR A 67 7.670 -2.482 5.293 1.00 0.00 C ATOM 961 CE1 TYR A 67 8.992 -1.658 2.955 1.00 0.00 C ATOM 962 CE2 TYR A 67 8.734 -3.245 4.780 1.00 0.00 C ATOM 963 CZ TYR A 67 9.387 -2.841 3.601 1.00 0.00 C ATOM 964 OH TYR A 67 10.432 -3.556 3.098 1.00 0.00 O ATOM 0 H TYR A 67 7.337 -0.687 7.514 1.00 0.00 H new ATOM 0 HA TYR A 67 7.552 1.231 5.497 1.00 0.00 H new ATOM 0 HB2 TYR A 67 5.555 -1.008 5.880 1.00 0.00 H new ATOM 0 HB3 TYR A 67 5.595 0.008 4.453 1.00 0.00 H new ATOM 0 HD1 TYR A 67 7.619 0.005 2.959 1.00 0.00 H new ATOM 0 HD2 TYR A 67 7.158 -2.804 6.188 1.00 0.00 H new ATOM 0 HE1 TYR A 67 9.506 -1.334 2.062 1.00 0.00 H new ATOM 0 HE2 TYR A 67 9.050 -4.142 5.292 1.00 0.00 H new ATOM 0 HH TYR A 67 10.330 -4.500 3.342 1.00 0.00 H new ATOM 974 N ILE A 68 4.925 1.559 7.501 1.00 0.00 N ATOM 975 CA ILE A 68 3.845 2.455 7.854 1.00 0.00 C ATOM 976 C ILE A 68 4.439 3.825 8.167 1.00 0.00 C ATOM 977 O ILE A 68 3.869 4.851 7.797 1.00 0.00 O ATOM 978 CB ILE A 68 3.044 1.830 9.004 1.00 0.00 C ATOM 979 CG1 ILE A 68 2.081 0.759 8.485 1.00 0.00 C ATOM 980 CG2 ILE A 68 2.248 2.869 9.786 1.00 0.00 C ATOM 981 CD1 ILE A 68 2.726 -0.323 7.625 1.00 0.00 C ATOM 0 H ILE A 68 5.075 0.805 8.171 1.00 0.00 H new ATOM 0 HA ILE A 68 3.139 2.603 7.037 1.00 0.00 H new ATOM 0 HB ILE A 68 3.776 1.377 9.673 1.00 0.00 H new ATOM 0 HG12 ILE A 68 1.596 0.284 9.338 1.00 0.00 H new ATOM 0 HG13 ILE A 68 1.298 1.246 7.904 1.00 0.00 H new ATOM 0 HG21 ILE A 68 1.698 2.378 10.589 1.00 0.00 H new ATOM 0 HG22 ILE A 68 2.930 3.605 10.211 1.00 0.00 H new ATOM 0 HG23 ILE A 68 1.546 3.368 9.118 1.00 0.00 H new ATOM 0 HD11 ILE A 68 1.965 -1.035 7.305 1.00 0.00 H new ATOM 0 HD12 ILE A 68 3.186 0.135 6.749 1.00 0.00 H new ATOM 0 HD13 ILE A 68 3.488 -0.843 8.205 1.00 0.00 H new ATOM 993 N GLN A 69 5.612 3.852 8.802 1.00 0.00 N ATOM 994 CA GLN A 69 6.341 5.093 8.964 1.00 0.00 C ATOM 995 C GLN A 69 6.734 5.658 7.594 1.00 0.00 C ATOM 996 O GLN A 69 6.517 6.838 7.335 1.00 0.00 O ATOM 997 CB GLN A 69 7.547 4.904 9.892 1.00 0.00 C ATOM 998 CG GLN A 69 8.119 6.260 10.327 1.00 0.00 C ATOM 999 CD GLN A 69 7.106 7.082 11.117 1.00 0.00 C ATOM 1000 OE1 GLN A 69 6.551 8.052 10.615 1.00 0.00 O ATOM 1001 NE2 GLN A 69 6.830 6.681 12.354 1.00 0.00 N ATOM 0 H GLN A 69 6.067 3.033 9.206 1.00 0.00 H new ATOM 0 HA GLN A 69 5.694 5.827 9.444 1.00 0.00 H new ATOM 0 HB2 GLN A 69 7.249 4.331 10.770 1.00 0.00 H new ATOM 0 HB3 GLN A 69 8.317 4.326 9.381 1.00 0.00 H new ATOM 0 HG2 GLN A 69 9.009 6.099 10.936 1.00 0.00 H new ATOM 0 HG3 GLN A 69 8.432 6.820 9.446 1.00 0.00 H new ATOM 0 HE21 GLN A 69 7.308 5.870 12.746 1.00 0.00 H new ATOM 0 HE22 GLN A 69 6.140 7.185 12.911 1.00 0.00 H new ATOM 1010 N LYS A 70 7.280 4.833 6.695 1.00 0.00 N ATOM 1011 CA LYS A 70 7.731 5.297 5.388 1.00 0.00 C ATOM 1012 C LYS A 70 6.567 5.910 4.615 1.00 0.00 C ATOM 1013 O LYS A 70 6.691 7.008 4.062 1.00 0.00 O ATOM 1014 CB LYS A 70 8.392 4.150 4.613 1.00 0.00 C ATOM 1015 CG LYS A 70 8.944 4.544 3.236 1.00 0.00 C ATOM 1016 CD LYS A 70 10.279 5.311 3.211 1.00 0.00 C ATOM 1017 CE LYS A 70 10.282 6.787 3.650 1.00 0.00 C ATOM 1018 NZ LYS A 70 9.214 7.609 3.038 1.00 0.00 N ATOM 0 H LYS A 70 7.419 3.835 6.854 1.00 0.00 H new ATOM 0 HA LYS A 70 8.482 6.075 5.523 1.00 0.00 H new ATOM 0 HB2 LYS A 70 9.206 3.745 5.214 1.00 0.00 H new ATOM 0 HB3 LYS A 70 7.663 3.350 4.482 1.00 0.00 H new ATOM 0 HG2 LYS A 70 9.065 3.635 2.647 1.00 0.00 H new ATOM 0 HG3 LYS A 70 8.194 5.153 2.732 1.00 0.00 H new ATOM 0 HD2 LYS A 70 10.983 4.774 3.847 1.00 0.00 H new ATOM 0 HD3 LYS A 70 10.669 5.266 2.194 1.00 0.00 H new ATOM 0 HE2 LYS A 70 10.181 6.831 4.734 1.00 0.00 H new ATOM 0 HE3 LYS A 70 11.249 7.225 3.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 9.522 8.601 2.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 9.018 7.264 2.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 8.350 7.541 3.613 1.00 0.00 H new ATOM 1032 N ASN A 71 5.464 5.167 4.576 1.00 0.00 N ATOM 1033 CA ASN A 71 4.157 5.558 4.116 1.00 0.00 C ATOM 1034 C ASN A 71 3.754 6.913 4.668 1.00 0.00 C ATOM 1035 O ASN A 71 3.239 7.745 3.935 1.00 0.00 O ATOM 1036 CB ASN A 71 3.166 4.501 4.603 1.00 0.00 C ATOM 1037 CG ASN A 71 1.864 4.601 3.877 1.00 0.00 C ATOM 1038 OD1 ASN A 71 0.864 5.058 4.426 1.00 0.00 O ATOM 1039 ND2 ASN A 71 1.935 4.134 2.646 1.00 0.00 N ATOM 0 H ASN A 71 5.475 4.198 4.894 1.00 0.00 H new ATOM 0 HA ASN A 71 4.164 5.634 3.029 1.00 0.00 H new ATOM 0 HB2 ASN A 71 3.590 3.508 4.458 1.00 0.00 H new ATOM 0 HB3 ASN A 71 2.998 4.623 5.673 1.00 0.00 H new ATOM 0 HD21 ASN A 71 1.105 4.131 2.053 1.00 0.00 H new ATOM 0 HD22 ASN A 71 2.820 3.776 2.287 1.00 0.00 H new ATOM 1046 N ARG A 72 3.982 7.137 5.964 1.00 0.00 N ATOM 1047 CA ARG A 72 3.641 8.385 6.610 1.00 0.00 C ATOM 1048 C ARG A 72 4.496 9.479 5.979 1.00 0.00 C ATOM 1049 O ARG A 72 3.995 10.436 5.390 1.00 0.00 O ATOM 1050 CB ARG A 72 3.934 8.247 8.117 1.00 0.00 C ATOM 1051 CG ARG A 72 2.833 8.837 9.001 1.00 0.00 C ATOM 1052 CD ARG A 72 1.962 7.713 9.568 1.00 0.00 C ATOM 1053 NE ARG A 72 1.477 6.806 8.509 1.00 0.00 N ATOM 1054 CZ ARG A 72 0.405 6.009 8.615 1.00 0.00 C ATOM 1055 NH1 ARG A 72 -0.338 6.019 9.723 1.00 0.00 N ATOM 1056 NH2 ARG A 72 0.057 5.180 7.627 1.00 0.00 N ATOM 0 H ARG A 72 4.409 6.451 6.587 1.00 0.00 H new ATOM 0 HA ARG A 72 2.588 8.636 6.485 1.00 0.00 H new ATOM 0 HB2 ARG A 72 4.061 7.192 8.361 1.00 0.00 H new ATOM 0 HB3 ARG A 72 4.878 8.742 8.344 1.00 0.00 H new ATOM 0 HG2 ARG A 72 3.276 9.411 9.815 1.00 0.00 H new ATOM 0 HG3 ARG A 72 2.220 9.527 8.421 1.00 0.00 H new ATOM 0 HD2 ARG A 72 2.535 7.143 10.300 1.00 0.00 H new ATOM 0 HD3 ARG A 72 1.111 8.144 10.095 1.00 0.00 H new ATOM 0 HE ARG A 72 1.996 6.784 7.631 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -0.092 6.636 10.497 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -1.153 5.409 9.796 1.00 0.00 H new ATOM 0 HH21 ARG A 72 0.611 5.145 6.771 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -0.763 4.582 7.728 1.00 0.00 H new ATOM 1070 N ASP A 73 5.809 9.284 6.101 1.00 0.00 N ATOM 1071 CA ASP A 73 6.850 10.212 5.743 1.00 0.00 C ATOM 1072 C ASP A 73 6.677 10.724 4.317 1.00 0.00 C ATOM 1073 O ASP A 73 6.795 11.929 4.087 1.00 0.00 O ATOM 1074 CB ASP A 73 8.174 9.472 5.931 1.00 0.00 C ATOM 1075 CG ASP A 73 9.320 10.261 5.338 1.00 0.00 C ATOM 1076 OD1 ASP A 73 9.727 11.252 5.978 1.00 0.00 O ATOM 1077 OD2 ASP A 73 9.702 9.914 4.200 1.00 0.00 O ATOM 0 H ASP A 73 6.184 8.414 6.478 1.00 0.00 H new ATOM 0 HA ASP A 73 6.817 11.100 6.374 1.00 0.00 H new ATOM 0 HB2 ASP A 73 8.354 9.303 6.993 1.00 0.00 H new ATOM 0 HB3 ASP A 73 8.118 8.492 5.458 1.00 0.00 H new ATOM 1082 N PHE A 74 6.375 9.819 3.378 1.00 0.00 N ATOM 1083 CA PHE A 74 6.090 10.187 1.992 1.00 0.00 C ATOM 1084 C PHE A 74 5.185 11.415 1.879 1.00 0.00 C ATOM 1085 O PHE A 74 5.444 12.283 1.050 1.00 0.00 O ATOM 1086 CB PHE A 74 5.516 9.016 1.195 1.00 0.00 C ATOM 1087 CG PHE A 74 6.552 8.250 0.395 1.00 0.00 C ATOM 1088 CD1 PHE A 74 7.041 8.799 -0.806 1.00 0.00 C ATOM 1089 CD2 PHE A 74 7.042 7.012 0.842 1.00 0.00 C ATOM 1090 CE1 PHE A 74 8.051 8.139 -1.525 1.00 0.00 C ATOM 1091 CE2 PHE A 74 8.121 6.405 0.175 1.00 0.00 C ATOM 1092 CZ PHE A 74 8.622 6.964 -1.010 1.00 0.00 C ATOM 0 H PHE A 74 6.322 8.817 3.559 1.00 0.00 H new ATOM 0 HA PHE A 74 7.051 10.455 1.553 1.00 0.00 H new ATOM 0 HB2 PHE A 74 5.022 8.329 1.882 1.00 0.00 H new ATOM 0 HB3 PHE A 74 4.752 9.392 0.515 1.00 0.00 H new ATOM 0 HD1 PHE A 74 6.638 9.730 -1.175 1.00 0.00 H new ATOM 0 HD2 PHE A 74 6.591 6.528 1.696 1.00 0.00 H new ATOM 0 HE1 PHE A 74 8.388 8.534 -2.472 1.00 0.00 H new ATOM 0 HE2 PHE A 74 8.565 5.506 0.576 1.00 0.00 H new ATOM 0 HZ PHE A 74 9.445 6.492 -1.525 1.00 0.00 H new ATOM 1102 N PHE A 75 4.140 11.488 2.707 1.00 0.00 N ATOM 1103 CA PHE A 75 3.134 12.536 2.628 1.00 0.00 C ATOM 1104 C PHE A 75 3.153 13.406 3.888 1.00 0.00 C ATOM 1105 O PHE A 75 2.159 14.067 4.190 1.00 0.00 O ATOM 1106 CB PHE A 75 1.774 11.887 2.369 1.00 0.00 C ATOM 1107 CG PHE A 75 1.819 10.793 1.318 1.00 0.00 C ATOM 1108 CD1 PHE A 75 1.914 11.114 -0.048 1.00 0.00 C ATOM 1109 CD2 PHE A 75 1.910 9.451 1.722 1.00 0.00 C ATOM 1110 CE1 PHE A 75 2.088 10.094 -1.000 1.00 0.00 C ATOM 1111 CE2 PHE A 75 2.082 8.429 0.775 1.00 0.00 C ATOM 1112 CZ PHE A 75 2.174 8.752 -0.587 1.00 0.00 C ATOM 0 H PHE A 75 3.972 10.814 3.454 1.00 0.00 H new ATOM 0 HA PHE A 75 3.351 13.211 1.800 1.00 0.00 H new ATOM 0 HB2 PHE A 75 1.396 11.469 3.302 1.00 0.00 H new ATOM 0 HB3 PHE A 75 1.067 12.655 2.054 1.00 0.00 H new ATOM 0 HD1 PHE A 75 1.853 12.144 -0.366 1.00 0.00 H new ATOM 0 HD2 PHE A 75 1.847 9.203 2.771 1.00 0.00 H new ATOM 0 HE1 PHE A 75 2.156 10.341 -2.049 1.00 0.00 H new ATOM 0 HE2 PHE A 75 2.143 7.399 1.094 1.00 0.00 H new ATOM 0 HZ PHE A 75 2.311 7.970 -1.319 1.00 0.00 H new ATOM 1122 N LYS A 76 4.258 13.385 4.643 1.00 0.00 N ATOM 1123 CA LYS A 76 4.529 14.246 5.789 1.00 0.00 C ATOM 1124 C LYS A 76 5.841 14.952 5.449 1.00 0.00 C ATOM 1125 O LYS A 76 6.918 14.539 5.887 1.00 0.00 O ATOM 1126 CB LYS A 76 4.662 13.416 7.086 1.00 0.00 C ATOM 1127 CG LYS A 76 3.394 13.315 7.945 1.00 0.00 C ATOM 1128 CD LYS A 76 2.213 12.640 7.229 1.00 0.00 C ATOM 1129 CE LYS A 76 1.006 13.583 7.146 1.00 0.00 C ATOM 1130 NZ LYS A 76 0.236 13.402 5.905 1.00 0.00 N ATOM 0 H LYS A 76 5.021 12.734 4.458 1.00 0.00 H new ATOM 0 HA LYS A 76 3.721 14.955 5.969 1.00 0.00 H new ATOM 0 HB2 LYS A 76 4.979 12.408 6.819 1.00 0.00 H new ATOM 0 HB3 LYS A 76 5.456 13.850 7.693 1.00 0.00 H new ATOM 0 HG2 LYS A 76 3.624 12.756 8.852 1.00 0.00 H new ATOM 0 HG3 LYS A 76 3.095 14.316 8.254 1.00 0.00 H new ATOM 0 HD2 LYS A 76 2.515 12.341 6.225 1.00 0.00 H new ATOM 0 HD3 LYS A 76 1.932 11.731 7.761 1.00 0.00 H new ATOM 0 HE2 LYS A 76 0.355 13.411 8.003 1.00 0.00 H new ATOM 0 HE3 LYS A 76 1.350 14.615 7.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -0.663 13.920 5.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 0.784 13.768 5.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 0.043 12.390 5.761 1.00 0.00 H new ATOM 1144 N LYS A 77 5.781 15.970 4.595 1.00 0.00 N ATOM 1145 CA LYS A 77 6.952 16.623 4.057 1.00 0.00 C ATOM 1146 C LYS A 77 6.483 17.927 3.425 1.00 0.00 C ATOM 1147 O LYS A 77 7.365 18.730 3.053 1.00 0.00 O ATOM 1148 CB LYS A 77 7.625 15.699 3.034 1.00 0.00 C ATOM 1149 CG LYS A 77 9.152 15.854 3.081 1.00 0.00 C ATOM 1150 CD LYS A 77 9.825 14.547 2.656 1.00 0.00 C ATOM 1151 CE LYS A 77 10.084 13.565 3.814 1.00 0.00 C ATOM 1152 NZ LYS A 77 8.943 13.381 4.730 1.00 0.00 N ATOM 1153 OXT LYS A 77 5.242 18.076 3.331 1.00 0.00 O ATOM 0 H LYS A 77 4.902 16.363 4.258 1.00 0.00 H new ATOM 0 HA LYS A 77 7.691 16.839 4.828 1.00 0.00 H new ATOM 0 HB2 LYS A 77 7.354 14.663 3.239 1.00 0.00 H new ATOM 0 HB3 LYS A 77 7.262 15.932 2.033 1.00 0.00 H new ATOM 0 HG2 LYS A 77 9.464 16.664 2.422 1.00 0.00 H new ATOM 0 HG3 LYS A 77 9.467 16.124 4.089 1.00 0.00 H new ATOM 0 HD2 LYS A 77 9.200 14.055 1.910 1.00 0.00 H new ATOM 0 HD3 LYS A 77 10.774 14.780 2.173 1.00 0.00 H new ATOM 0 HE2 LYS A 77 10.358 12.596 3.397 1.00 0.00 H new ATOM 0 HE3 LYS A 77 10.940 13.919 4.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 9.252 12.844 5.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 8.584 14.310 5.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 8.187 12.858 4.243 1.00 0.00 H new TER 1167 LYS A 77 HETATM 1168 FE1 SF4 A 78 2.658 -4.022 -4.095 1.00 0.00 FE HETATM 1169 FE2 SF4 A 78 1.787 -4.450 -6.454 1.00 0.00 FE HETATM 1170 FE3 SF4 A 78 0.461 -3.034 -4.938 1.00 0.00 FE HETATM 1171 FE4 SF4 A 78 0.626 -5.529 -4.500 1.00 0.00 FE HETATM 1172 S1 SF4 A 78 2.630 -6.006 -5.206 1.00 0.00 S HETATM 1173 S2 SF4 A 78 2.408 -2.550 -5.768 1.00 0.00 S HETATM 1174 S3 SF4 A 78 0.728 -3.908 -3.074 1.00 0.00 S HETATM 1175 S4 SF4 A 78 -0.388 -4.768 -6.196 1.00 0.00 S HETATM 1176 FE1 SF4 A 79 -7.628 3.412 -2.288 1.00 0.00 FE HETATM 1177 FE2 SF4 A 79 -7.482 3.029 0.258 1.00 0.00 FE HETATM 1178 FE3 SF4 A 79 -9.290 1.909 -1.068 1.00 0.00 FE HETATM 1179 FE4 SF4 A 79 -6.906 1.113 -1.257 1.00 0.00 FE HETATM 1180 S1 SF4 A 79 -5.754 2.989 -1.089 1.00 0.00 S HETATM 1181 S2 SF4 A 79 -9.080 4.057 -0.666 1.00 0.00 S HETATM 1182 S3 SF4 A 79 -8.337 1.428 -2.861 1.00 0.00 S HETATM 1183 S4 SF4 A 79 -7.972 0.940 0.548 1.00 0.00 S