USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 483 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 45 GLN : amide:sc= -0.355 K(o=-3.5,f=-7.7!) USER MOD Set 1.2: A 59 HIS : no HE2:sc= -2.49! K(o=-3.5!,f=-5.9) USER MOD Set 1.3: A 61 MET CE :methyl -156:sc= -0.678 (180deg=-3.44) USER MOD Set 2.1: A 20 HIS : no HD1:sc= -0.0412 X(o=-1.1,f=-1) USER MOD Set 2.2: A 21 SER OG : rot 180:sc= -1.03 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 172:sc=-0.00383 (180deg=-0.131) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 167:sc= -0.0133 (180deg=-0.201) USER MOD Single : A 37 GLN : amide:sc= -2.04 K(o=-2,f=-7.8!) USER MOD Single : A 38 ASN : amide:sc= -0.671 K(o=-0.67,f=0) USER MOD Single : A 47 LYS NZ :NH3+ -129:sc= 1.26 (180deg=0.889) USER MOD Single : A 56 LYS NZ :NH3+ 168:sc= -0.059 (180deg=-0.267) USER MOD Single : A 67 CYS SG : rot 50:sc= 1.23 USER MOD Single : A 69 HIS : no HD1:sc= -0.412 X(o=-0.41,f=-0.032) USER MOD Single : A 75 ASN : amide:sc= -0.017 K(o=-0.017,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 13 0.767 -8.653 5.965 1.00 0.00 N ATOM 9 CA ILE A 13 0.660 -7.573 6.940 1.00 0.00 C ATOM 10 C ILE A 13 -0.507 -6.649 6.620 1.00 0.00 C ATOM 11 O ILE A 13 -0.940 -6.545 5.468 1.00 0.00 O ATOM 12 CB ILE A 13 1.941 -6.713 6.993 1.00 0.00 C ATOM 13 CG1 ILE A 13 2.226 -6.102 5.625 1.00 0.00 C ATOM 14 CG2 ILE A 13 3.135 -7.526 7.466 1.00 0.00 C ATOM 15 CD1 ILE A 13 3.395 -5.148 5.626 1.00 0.00 C ATOM 0 HA ILE A 13 0.504 -8.057 7.904 1.00 0.00 H new ATOM 0 HB ILE A 13 1.776 -5.911 7.712 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.421 -6.903 4.911 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.337 -5.575 5.278 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.020 -6.891 7.492 1.00 0.00 H new ATOM 0 HG22 ILE A 13 2.938 -7.915 8.465 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.304 -8.356 6.781 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.541 -4.751 4.622 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.194 -4.328 6.315 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.295 -5.676 5.942 1.00 0.00 H new ATOM 27 N ASP A 14 -0.991 -5.973 7.651 1.00 0.00 N ATOM 28 CA ASP A 14 -2.056 -4.991 7.514 1.00 0.00 C ATOM 29 C ASP A 14 -1.454 -3.594 7.463 1.00 0.00 C ATOM 30 O ASP A 14 -0.714 -3.202 8.367 1.00 0.00 O ATOM 31 CB ASP A 14 -3.031 -5.065 8.693 1.00 0.00 C ATOM 32 CG ASP A 14 -3.694 -6.420 8.857 1.00 0.00 C ATOM 33 OD1 ASP A 14 -4.575 -6.763 8.041 1.00 0.00 O ATOM 34 OD2 ASP A 14 -3.352 -7.141 9.821 1.00 0.00 O ATOM 0 H ASP A 14 -0.656 -6.090 8.607 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.600 -5.207 6.594 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.496 -4.820 9.610 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.803 -4.307 8.562 1.00 0.00 H new ATOM 39 N VAL A 15 -1.766 -2.844 6.419 1.00 0.00 N ATOM 40 CA VAL A 15 -1.184 -1.522 6.240 1.00 0.00 C ATOM 41 C VAL A 15 -2.263 -0.452 6.126 1.00 0.00 C ATOM 42 O VAL A 15 -3.121 -0.518 5.245 1.00 0.00 O ATOM 43 CB VAL A 15 -0.299 -1.463 4.985 1.00 0.00 C ATOM 44 CG1 VAL A 15 0.746 -0.370 5.123 1.00 0.00 C ATOM 45 CG2 VAL A 15 0.349 -2.811 4.728 1.00 0.00 C ATOM 0 H VAL A 15 -2.416 -3.125 5.685 1.00 0.00 H new ATOM 0 HA VAL A 15 -0.573 -1.329 7.122 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.926 -1.222 4.127 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.364 -0.342 4.226 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.251 0.592 5.253 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.374 -0.575 5.990 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.972 -2.751 3.836 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.966 -3.087 5.583 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.425 -3.564 4.580 1.00 0.00 H new ATOM 55 N PRO A 16 -2.230 0.542 7.022 1.00 0.00 N ATOM 56 CA PRO A 16 -3.181 1.652 7.012 1.00 0.00 C ATOM 57 C PRO A 16 -2.945 2.594 5.835 1.00 0.00 C ATOM 58 O PRO A 16 -1.998 3.385 5.835 1.00 0.00 O ATOM 59 CB PRO A 16 -2.919 2.381 8.338 1.00 0.00 C ATOM 60 CG PRO A 16 -2.012 1.491 9.122 1.00 0.00 C ATOM 61 CD PRO A 16 -1.264 0.668 8.118 1.00 0.00 C ATOM 0 HA PRO A 16 -4.208 1.302 6.908 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.458 3.353 8.165 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.850 2.561 8.875 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.326 2.076 9.734 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.581 0.855 9.800 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -0.346 1.159 7.795 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -0.980 -0.304 8.522 1.00 0.00 H new ATOM 69 N VAL A 17 -3.801 2.497 4.833 1.00 0.00 N ATOM 70 CA VAL A 17 -3.696 3.331 3.653 1.00 0.00 C ATOM 71 C VAL A 17 -4.941 4.209 3.500 1.00 0.00 C ATOM 72 O VAL A 17 -6.018 3.736 3.143 1.00 0.00 O ATOM 73 CB VAL A 17 -3.459 2.485 2.378 1.00 0.00 C ATOM 74 CG1 VAL A 17 -4.554 1.449 2.185 1.00 0.00 C ATOM 75 CG2 VAL A 17 -3.341 3.381 1.156 1.00 0.00 C ATOM 0 H VAL A 17 -4.583 1.842 4.816 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.830 3.980 3.782 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.519 1.948 2.505 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.355 0.874 1.281 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.576 0.779 3.044 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.517 1.951 2.091 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.175 2.768 0.270 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.261 3.953 1.034 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.503 4.065 1.286 1.00 0.00 H new ATOM 85 N PRO A 18 -4.796 5.507 3.795 1.00 0.00 N ATOM 86 CA PRO A 18 -5.894 6.477 3.735 1.00 0.00 C ATOM 87 C PRO A 18 -6.706 6.364 2.450 1.00 0.00 C ATOM 88 O PRO A 18 -6.150 6.294 1.353 1.00 0.00 O ATOM 89 CB PRO A 18 -5.173 7.814 3.780 1.00 0.00 C ATOM 90 CG PRO A 18 -3.928 7.545 4.547 1.00 0.00 C ATOM 91 CD PRO A 18 -3.533 6.132 4.215 1.00 0.00 C ATOM 0 HA PRO A 18 -6.613 6.327 4.540 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.950 8.178 2.777 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.781 8.576 4.267 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -3.140 8.246 4.270 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.096 7.662 5.618 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.787 6.101 3.421 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.102 5.624 5.077 1.00 0.00 H new ATOM 99 N ARG A 19 -8.026 6.365 2.605 1.00 0.00 N ATOM 100 CA ARG A 19 -8.951 6.169 1.491 1.00 0.00 C ATOM 101 C ARG A 19 -8.780 7.256 0.430 1.00 0.00 C ATOM 102 O ARG A 19 -9.014 7.016 -0.752 1.00 0.00 O ATOM 103 CB ARG A 19 -10.401 6.156 1.996 1.00 0.00 C ATOM 104 CG ARG A 19 -10.646 5.180 3.139 1.00 0.00 C ATOM 105 CD ARG A 19 -12.105 5.166 3.571 1.00 0.00 C ATOM 106 NE ARG A 19 -12.293 4.459 4.839 1.00 0.00 N ATOM 107 CZ ARG A 19 -13.181 3.485 5.038 1.00 0.00 C ATOM 108 NH1 ARG A 19 -13.966 3.073 4.048 1.00 0.00 N ATOM 109 NH2 ARG A 19 -13.292 2.937 6.241 1.00 0.00 N ATOM 0 H ARG A 19 -8.486 6.501 3.505 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.722 5.206 1.034 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.670 7.160 2.324 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -11.062 5.903 1.167 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.349 4.178 2.830 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.019 5.451 3.988 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -12.464 6.190 3.670 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -12.708 4.690 2.797 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.703 4.731 5.625 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -13.892 3.503 3.126 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.642 2.327 4.210 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.700 3.261 7.006 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -13.969 2.191 6.401 1.00 0.00 H new ATOM 123 N HIS A 20 -8.364 8.445 0.857 1.00 0.00 N ATOM 124 CA HIS A 20 -8.138 9.550 -0.073 1.00 0.00 C ATOM 125 C HIS A 20 -6.752 9.449 -0.712 1.00 0.00 C ATOM 126 O HIS A 20 -6.454 10.134 -1.689 1.00 0.00 O ATOM 127 CB HIS A 20 -8.307 10.913 0.630 1.00 0.00 C ATOM 128 CG HIS A 20 -7.179 11.301 1.547 1.00 0.00 C ATOM 129 ND1 HIS A 20 -7.178 11.035 2.899 1.00 0.00 N ATOM 130 CD2 HIS A 20 -6.017 11.957 1.298 1.00 0.00 C ATOM 131 CE1 HIS A 20 -6.069 11.505 3.441 1.00 0.00 C ATOM 132 NE2 HIS A 20 -5.347 12.069 2.492 1.00 0.00 N ATOM 0 H HIS A 20 -8.177 8.669 1.835 1.00 0.00 H new ATOM 0 HA HIS A 20 -8.888 9.478 -0.861 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -8.419 11.686 -0.131 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -9.233 10.896 1.205 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -5.681 12.323 0.339 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.799 11.439 4.485 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -4.439 12.515 2.623 1.00 0.00 H new ATOM 141 N SER A 21 -5.907 8.594 -0.155 1.00 0.00 N ATOM 142 CA SER A 21 -4.548 8.436 -0.650 1.00 0.00 C ATOM 143 C SER A 21 -4.438 7.206 -1.548 1.00 0.00 C ATOM 144 O SER A 21 -3.462 7.048 -2.280 1.00 0.00 O ATOM 145 CB SER A 21 -3.574 8.333 0.524 1.00 0.00 C ATOM 146 OG SER A 21 -3.740 9.432 1.408 1.00 0.00 O ATOM 0 H SER A 21 -6.139 7.999 0.640 1.00 0.00 H new ATOM 0 HA SER A 21 -4.290 9.312 -1.246 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.740 7.399 1.061 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.549 8.309 0.153 1.00 0.00 H new ATOM 0 HG SER A 21 -3.110 9.350 2.154 1.00 0.00 H new ATOM 152 N VAL A 22 -5.453 6.348 -1.490 1.00 0.00 N ATOM 153 CA VAL A 22 -5.505 5.146 -2.314 1.00 0.00 C ATOM 154 C VAL A 22 -5.427 5.493 -3.800 1.00 0.00 C ATOM 155 O VAL A 22 -4.757 4.807 -4.568 1.00 0.00 O ATOM 156 CB VAL A 22 -6.785 4.328 -2.015 1.00 0.00 C ATOM 157 CG1 VAL A 22 -7.061 3.292 -3.089 1.00 0.00 C ATOM 158 CG2 VAL A 22 -6.650 3.637 -0.675 1.00 0.00 C ATOM 0 H VAL A 22 -6.258 6.466 -0.874 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.639 4.534 -2.063 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.623 5.025 -1.997 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.968 2.741 -2.839 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.192 3.790 -4.050 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.221 2.600 -3.151 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.553 3.063 -0.469 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.791 2.967 -0.696 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.509 4.383 0.107 1.00 0.00 H new ATOM 168 N GLY A 23 -6.082 6.582 -4.190 1.00 0.00 N ATOM 169 CA GLY A 23 -6.037 7.023 -5.574 1.00 0.00 C ATOM 170 C GLY A 23 -4.624 7.335 -6.038 1.00 0.00 C ATOM 171 O GLY A 23 -4.327 7.267 -7.231 1.00 0.00 O ATOM 0 H GLY A 23 -6.644 7.168 -3.572 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.464 6.250 -6.213 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.659 7.911 -5.690 1.00 0.00 H new ATOM 175 N VAL A 24 -3.750 7.662 -5.091 1.00 0.00 N ATOM 176 CA VAL A 24 -2.355 7.951 -5.394 1.00 0.00 C ATOM 177 C VAL A 24 -1.530 6.669 -5.353 1.00 0.00 C ATOM 178 O VAL A 24 -0.683 6.441 -6.214 1.00 0.00 O ATOM 179 CB VAL A 24 -1.752 8.970 -4.406 1.00 0.00 C ATOM 180 CG1 VAL A 24 -0.348 9.371 -4.837 1.00 0.00 C ATOM 181 CG2 VAL A 24 -2.644 10.194 -4.271 1.00 0.00 C ATOM 0 H VAL A 24 -3.987 7.733 -4.101 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.326 8.383 -6.394 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.687 8.493 -3.428 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.059 10.090 -4.127 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.290 8.488 -4.865 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.387 9.822 -5.828 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -2.195 10.896 -3.568 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -2.753 10.674 -5.244 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -3.625 9.891 -3.904 1.00 0.00 H new ATOM 191 N VAL A 25 -1.798 5.831 -4.352 1.00 0.00 N ATOM 192 CA VAL A 25 -1.109 4.549 -4.207 1.00 0.00 C ATOM 193 C VAL A 25 -1.394 3.669 -5.415 1.00 0.00 C ATOM 194 O VAL A 25 -0.529 2.940 -5.894 1.00 0.00 O ATOM 195 CB VAL A 25 -1.548 3.809 -2.923 1.00 0.00 C ATOM 196 CG1 VAL A 25 -0.796 2.496 -2.762 1.00 0.00 C ATOM 197 CG2 VAL A 25 -1.349 4.689 -1.700 1.00 0.00 C ATOM 0 H VAL A 25 -2.490 6.018 -3.627 1.00 0.00 H new ATOM 0 HA VAL A 25 -0.041 4.754 -4.136 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.610 3.581 -3.016 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -1.125 1.997 -1.850 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.997 1.854 -3.620 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.274 2.695 -2.701 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.664 4.148 -0.808 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -0.296 4.954 -1.610 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.944 5.596 -1.804 1.00 0.00 H new ATOM 207 N ILE A 26 -2.619 3.754 -5.904 1.00 0.00 N ATOM 208 CA ILE A 26 -3.010 3.060 -7.113 1.00 0.00 C ATOM 209 C ILE A 26 -2.525 3.841 -8.332 1.00 0.00 C ATOM 210 O ILE A 26 -1.848 3.296 -9.201 1.00 0.00 O ATOM 211 CB ILE A 26 -4.545 2.877 -7.178 1.00 0.00 C ATOM 212 CG1 ILE A 26 -5.039 2.035 -5.995 1.00 0.00 C ATOM 213 CG2 ILE A 26 -4.958 2.229 -8.490 1.00 0.00 C ATOM 214 CD1 ILE A 26 -4.423 0.653 -5.937 1.00 0.00 C ATOM 0 H ILE A 26 -3.364 4.303 -5.476 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.552 2.071 -7.107 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.004 3.864 -7.121 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.817 2.562 -5.067 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.123 1.938 -6.056 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.041 2.111 -8.512 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.645 2.860 -9.322 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.484 1.251 -8.578 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.818 0.114 -5.076 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.666 0.108 -6.849 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -3.340 0.741 -5.845 1.00 0.00 H new ATOM 226 N GLY A 27 -2.842 5.124 -8.377 1.00 0.00 N ATOM 227 CA GLY A 27 -2.447 5.935 -9.511 1.00 0.00 C ATOM 228 C GLY A 27 -3.349 5.712 -10.705 1.00 0.00 C ATOM 229 O GLY A 27 -2.872 5.561 -11.831 1.00 0.00 O ATOM 0 H GLY A 27 -3.363 5.618 -7.653 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.470 6.988 -9.230 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.418 5.701 -9.784 1.00 0.00 H new ATOM 233 N ARG A 28 -4.655 5.673 -10.440 1.00 0.00 N ATOM 234 CA ARG A 28 -5.683 5.471 -11.467 1.00 0.00 C ATOM 235 C ARG A 28 -5.590 4.079 -12.100 1.00 0.00 C ATOM 236 O ARG A 28 -6.415 3.211 -11.819 1.00 0.00 O ATOM 237 CB ARG A 28 -5.629 6.560 -12.557 1.00 0.00 C ATOM 238 CG ARG A 28 -6.227 7.899 -12.133 1.00 0.00 C ATOM 239 CD ARG A 28 -5.330 8.656 -11.166 1.00 0.00 C ATOM 240 NE ARG A 28 -4.083 9.088 -11.792 1.00 0.00 N ATOM 241 CZ ARG A 28 -2.977 9.407 -11.120 1.00 0.00 C ATOM 242 NH1 ARG A 28 -2.966 9.372 -9.790 1.00 0.00 N ATOM 243 NH2 ARG A 28 -1.884 9.767 -11.779 1.00 0.00 N ATOM 0 H ARG A 28 -5.035 5.781 -9.499 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.645 5.549 -10.960 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.590 6.715 -12.849 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.158 6.201 -13.440 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.402 8.512 -13.017 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -7.197 7.729 -11.666 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.863 9.527 -10.784 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.103 8.020 -10.310 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.057 9.150 -12.810 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.806 9.100 -9.280 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.117 9.617 -9.280 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.891 9.799 -12.798 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.037 10.011 -11.266 1.00 0.00 H new ATOM 257 N SER A 29 -4.578 3.870 -12.932 1.00 0.00 N ATOM 258 CA SER A 29 -4.415 2.617 -13.663 1.00 0.00 C ATOM 259 C SER A 29 -3.890 1.502 -12.763 1.00 0.00 C ATOM 260 O SER A 29 -3.977 0.326 -13.106 1.00 0.00 O ATOM 261 CB SER A 29 -3.442 2.829 -14.822 1.00 0.00 C ATOM 262 OG SER A 29 -3.851 3.924 -15.626 1.00 0.00 O ATOM 0 H SER A 29 -3.850 4.559 -13.120 1.00 0.00 H new ATOM 0 HA SER A 29 -5.394 2.317 -14.037 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.440 3.011 -14.434 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.389 1.925 -15.429 1.00 0.00 H new ATOM 0 HG SER A 29 -3.215 4.045 -16.362 1.00 0.00 H new ATOM 268 N GLY A 30 -3.351 1.879 -11.613 1.00 0.00 N ATOM 269 CA GLY A 30 -2.705 0.912 -10.747 1.00 0.00 C ATOM 270 C GLY A 30 -1.210 0.916 -10.960 1.00 0.00 C ATOM 271 O GLY A 30 -0.476 0.167 -10.327 1.00 0.00 O ATOM 0 H GLY A 30 -3.349 2.837 -11.263 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.929 1.143 -9.706 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.103 -0.083 -10.945 1.00 0.00 H new ATOM 275 N GLU A 31 -0.770 1.804 -11.840 1.00 0.00 N ATOM 276 CA GLU A 31 0.623 1.878 -12.254 1.00 0.00 C ATOM 277 C GLU A 31 1.556 2.120 -11.065 1.00 0.00 C ATOM 278 O GLU A 31 2.684 1.628 -11.043 1.00 0.00 O ATOM 279 CB GLU A 31 0.776 2.991 -13.290 1.00 0.00 C ATOM 280 CG GLU A 31 2.114 2.992 -14.006 1.00 0.00 C ATOM 281 CD GLU A 31 2.231 4.119 -15.006 1.00 0.00 C ATOM 282 OE1 GLU A 31 2.621 5.234 -14.607 1.00 0.00 O ATOM 283 OE2 GLU A 31 1.920 3.902 -16.197 1.00 0.00 O ATOM 0 H GLU A 31 -1.371 2.495 -12.288 1.00 0.00 H new ATOM 0 HA GLU A 31 0.907 0.921 -12.693 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -0.019 2.896 -14.029 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.640 3.953 -12.796 1.00 0.00 H new ATOM 0 HG2 GLU A 31 2.916 3.076 -13.272 1.00 0.00 H new ATOM 0 HG3 GLU A 31 2.250 2.040 -14.518 1.00 0.00 H new ATOM 290 N MET A 32 1.078 2.859 -10.069 1.00 0.00 N ATOM 291 CA MET A 32 1.902 3.187 -8.911 1.00 0.00 C ATOM 292 C MET A 32 2.063 1.975 -7.994 1.00 0.00 C ATOM 293 O MET A 32 3.162 1.693 -7.516 1.00 0.00 O ATOM 294 CB MET A 32 1.307 4.366 -8.136 1.00 0.00 C ATOM 295 CG MET A 32 2.140 4.786 -6.932 1.00 0.00 C ATOM 296 SD MET A 32 3.822 5.264 -7.378 1.00 0.00 S ATOM 297 CE MET A 32 4.513 5.589 -5.759 1.00 0.00 C ATOM 0 H MET A 32 0.132 3.239 -10.040 1.00 0.00 H new ATOM 0 HA MET A 32 2.888 3.475 -9.274 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.202 5.217 -8.809 1.00 0.00 H new ATOM 0 HB3 MET A 32 0.305 4.100 -7.799 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.651 5.621 -6.431 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.178 3.964 -6.218 1.00 0.00 H new ATOM 0 HE1 MET A 32 5.586 5.758 -5.849 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.041 6.474 -5.333 1.00 0.00 H new ATOM 0 HE3 MET A 32 4.334 4.733 -5.108 1.00 0.00 H new ATOM 307 N ILE A 33 0.977 1.244 -7.760 1.00 0.00 N ATOM 308 CA ILE A 33 1.049 0.052 -6.923 1.00 0.00 C ATOM 309 C ILE A 33 1.840 -1.031 -7.650 1.00 0.00 C ATOM 310 O ILE A 33 2.537 -1.831 -7.028 1.00 0.00 O ATOM 311 CB ILE A 33 -0.354 -0.476 -6.516 1.00 0.00 C ATOM 312 CG1 ILE A 33 -0.249 -1.435 -5.337 1.00 0.00 C ATOM 313 CG2 ILE A 33 -1.048 -1.186 -7.665 1.00 0.00 C ATOM 314 CD1 ILE A 33 -1.598 -1.907 -4.843 1.00 0.00 C ATOM 0 H ILE A 33 0.050 1.452 -8.132 1.00 0.00 H new ATOM 0 HA ILE A 33 1.558 0.325 -5.998 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.946 0.395 -6.235 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.348 -2.299 -5.629 1.00 0.00 H new ATOM 0 HG13 ILE A 33 0.280 -0.943 -4.521 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.026 -1.539 -7.337 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.173 -0.494 -8.498 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.444 -2.035 -7.986 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -1.460 -2.587 -4.003 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -2.189 -1.049 -4.522 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.119 -2.425 -5.648 1.00 0.00 H new ATOM 326 N LYS A 34 1.749 -1.026 -8.979 1.00 0.00 N ATOM 327 CA LYS A 34 2.550 -1.919 -9.803 1.00 0.00 C ATOM 328 C LYS A 34 4.021 -1.565 -9.661 1.00 0.00 C ATOM 329 O LYS A 34 4.877 -2.441 -9.653 1.00 0.00 O ATOM 330 CB LYS A 34 2.123 -1.824 -11.274 1.00 0.00 C ATOM 331 CG LYS A 34 0.692 -2.278 -11.539 1.00 0.00 C ATOM 332 CD LYS A 34 0.596 -3.774 -11.820 1.00 0.00 C ATOM 333 CE LYS A 34 1.025 -4.613 -10.626 1.00 0.00 C ATOM 334 NZ LYS A 34 0.819 -6.065 -10.862 1.00 0.00 N ATOM 0 H LYS A 34 1.127 -0.412 -9.505 1.00 0.00 H new ATOM 0 HA LYS A 34 2.393 -2.944 -9.466 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.232 -0.792 -11.607 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.801 -2.427 -11.877 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.071 -2.033 -10.677 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.290 -1.726 -12.389 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -0.430 -4.026 -12.089 1.00 0.00 H new ATOM 0 HD3 LYS A 34 1.220 -4.021 -12.678 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.077 -4.427 -10.411 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.461 -4.305 -9.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 1.124 -6.600 -10.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -0.189 -6.248 -11.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.377 -6.365 -11.686 1.00 0.00 H new ATOM 348 N LYS A 35 4.299 -0.272 -9.534 1.00 0.00 N ATOM 349 CA LYS A 35 5.658 0.214 -9.328 1.00 0.00 C ATOM 350 C LYS A 35 6.216 -0.319 -8.011 1.00 0.00 C ATOM 351 O LYS A 35 7.308 -0.888 -7.976 1.00 0.00 O ATOM 352 CB LYS A 35 5.668 1.749 -9.329 1.00 0.00 C ATOM 353 CG LYS A 35 7.026 2.364 -9.025 1.00 0.00 C ATOM 354 CD LYS A 35 8.021 2.105 -10.140 1.00 0.00 C ATOM 355 CE LYS A 35 9.380 2.708 -9.823 1.00 0.00 C ATOM 356 NZ LYS A 35 9.996 2.094 -8.615 1.00 0.00 N ATOM 0 H LYS A 35 3.594 0.464 -9.571 1.00 0.00 H new ATOM 0 HA LYS A 35 6.290 -0.144 -10.141 1.00 0.00 H new ATOM 0 HB2 LYS A 35 5.331 2.103 -10.304 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.947 2.106 -8.594 1.00 0.00 H new ATOM 0 HG2 LYS A 35 6.915 3.438 -8.879 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.411 1.954 -8.091 1.00 0.00 H new ATOM 0 HD2 LYS A 35 8.125 1.031 -10.294 1.00 0.00 H new ATOM 0 HD3 LYS A 35 7.643 2.526 -11.072 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.044 2.573 -10.677 1.00 0.00 H new ATOM 0 HE3 LYS A 35 9.273 3.782 -9.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 10.998 2.367 -8.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 9.499 2.427 -7.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 9.922 1.058 -8.676 1.00 0.00 H new ATOM 370 N ILE A 36 5.451 -0.142 -6.938 1.00 0.00 N ATOM 371 CA ILE A 36 5.852 -0.608 -5.615 1.00 0.00 C ATOM 372 C ILE A 36 6.040 -2.123 -5.607 1.00 0.00 C ATOM 373 O ILE A 36 7.070 -2.631 -5.160 1.00 0.00 O ATOM 374 CB ILE A 36 4.803 -0.228 -4.546 1.00 0.00 C ATOM 375 CG1 ILE A 36 4.593 1.291 -4.516 1.00 0.00 C ATOM 376 CG2 ILE A 36 5.232 -0.733 -3.173 1.00 0.00 C ATOM 377 CD1 ILE A 36 3.491 1.738 -3.577 1.00 0.00 C ATOM 0 H ILE A 36 4.544 0.324 -6.960 1.00 0.00 H new ATOM 0 HA ILE A 36 6.798 -0.122 -5.376 1.00 0.00 H new ATOM 0 HB ILE A 36 3.857 -0.703 -4.808 1.00 0.00 H new ATOM 0 HG12 ILE A 36 5.526 1.772 -4.221 1.00 0.00 H new ATOM 0 HG13 ILE A 36 4.361 1.636 -5.524 1.00 0.00 H new ATOM 0 HG21 ILE A 36 4.481 -0.456 -2.433 1.00 0.00 H new ATOM 0 HG22 ILE A 36 5.333 -1.818 -3.200 1.00 0.00 H new ATOM 0 HG23 ILE A 36 6.189 -0.286 -2.904 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.403 2.824 -3.611 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.547 1.287 -3.883 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.730 1.425 -2.561 1.00 0.00 H new ATOM 389 N GLN A 37 5.042 -2.834 -6.113 1.00 0.00 N ATOM 390 CA GLN A 37 5.071 -4.282 -6.170 1.00 0.00 C ATOM 391 C GLN A 37 6.207 -4.798 -7.046 1.00 0.00 C ATOM 392 O GLN A 37 6.771 -5.853 -6.775 1.00 0.00 O ATOM 393 CB GLN A 37 3.731 -4.790 -6.677 1.00 0.00 C ATOM 394 CG GLN A 37 2.637 -4.721 -5.623 1.00 0.00 C ATOM 395 CD GLN A 37 1.278 -5.111 -6.159 1.00 0.00 C ATOM 396 OE1 GLN A 37 0.251 -4.642 -5.680 1.00 0.00 O ATOM 397 NE2 GLN A 37 1.257 -5.970 -7.155 1.00 0.00 N ATOM 0 H GLN A 37 4.191 -2.420 -6.494 1.00 0.00 H new ATOM 0 HA GLN A 37 5.252 -4.660 -5.164 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.430 -4.203 -7.545 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.842 -5.821 -7.012 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.897 -5.378 -4.793 1.00 0.00 H new ATOM 0 HG3 GLN A 37 2.587 -3.708 -5.224 1.00 0.00 H new ATOM 0 HE21 GLN A 37 2.131 -6.339 -7.528 1.00 0.00 H new ATOM 0 HE22 GLN A 37 0.366 -6.267 -7.554 1.00 0.00 H new ATOM 406 N ASN A 38 6.536 -4.054 -8.089 1.00 0.00 N ATOM 407 CA ASN A 38 7.634 -4.419 -8.978 1.00 0.00 C ATOM 408 C ASN A 38 8.978 -4.127 -8.314 1.00 0.00 C ATOM 409 O ASN A 38 9.960 -4.831 -8.537 1.00 0.00 O ATOM 410 CB ASN A 38 7.518 -3.641 -10.292 1.00 0.00 C ATOM 411 CG ASN A 38 8.568 -4.018 -11.321 1.00 0.00 C ATOM 412 OD1 ASN A 38 9.025 -3.166 -12.086 1.00 0.00 O ATOM 413 ND2 ASN A 38 8.935 -5.288 -11.373 1.00 0.00 N ATOM 0 H ASN A 38 6.058 -3.190 -8.344 1.00 0.00 H new ATOM 0 HA ASN A 38 7.576 -5.487 -9.187 1.00 0.00 H new ATOM 0 HB2 ASN A 38 6.529 -3.810 -10.717 1.00 0.00 H new ATOM 0 HB3 ASN A 38 7.596 -2.575 -10.080 1.00 0.00 H new ATOM 0 HD21 ASN A 38 9.620 -5.593 -12.064 1.00 0.00 H new ATOM 0 HD22 ASN A 38 8.533 -5.962 -10.722 1.00 0.00 H new ATOM 420 N ASP A 39 9.005 -3.087 -7.488 1.00 0.00 N ATOM 421 CA ASP A 39 10.230 -2.661 -6.819 1.00 0.00 C ATOM 422 C ASP A 39 10.596 -3.614 -5.689 1.00 0.00 C ATOM 423 O ASP A 39 11.743 -4.042 -5.571 1.00 0.00 O ATOM 424 CB ASP A 39 10.061 -1.240 -6.271 1.00 0.00 C ATOM 425 CG ASP A 39 11.316 -0.702 -5.608 1.00 0.00 C ATOM 426 OD1 ASP A 39 12.220 -0.228 -6.331 1.00 0.00 O ATOM 427 OD2 ASP A 39 11.392 -0.718 -4.363 1.00 0.00 O ATOM 0 H ASP A 39 8.187 -2.520 -7.264 1.00 0.00 H new ATOM 0 HA ASP A 39 11.039 -2.672 -7.550 1.00 0.00 H new ATOM 0 HB2 ASP A 39 9.775 -0.575 -7.086 1.00 0.00 H new ATOM 0 HB3 ASP A 39 9.244 -1.230 -5.550 1.00 0.00 H new ATOM 432 N ALA A 40 9.613 -3.954 -4.869 1.00 0.00 N ATOM 433 CA ALA A 40 9.850 -4.826 -3.731 1.00 0.00 C ATOM 434 C ALA A 40 9.681 -6.300 -4.099 1.00 0.00 C ATOM 435 O ALA A 40 10.318 -7.171 -3.508 1.00 0.00 O ATOM 436 CB ALA A 40 8.925 -4.459 -2.580 1.00 0.00 C ATOM 0 H ALA A 40 8.648 -3.640 -4.970 1.00 0.00 H new ATOM 0 HA ALA A 40 10.884 -4.682 -3.417 1.00 0.00 H new ATOM 0 HB1 ALA A 40 9.115 -5.121 -1.735 1.00 0.00 H new ATOM 0 HB2 ALA A 40 9.109 -3.427 -2.281 1.00 0.00 H new ATOM 0 HB3 ALA A 40 7.888 -4.565 -2.898 1.00 0.00 H new ATOM 442 N GLY A 41 8.838 -6.572 -5.087 1.00 0.00 N ATOM 443 CA GLY A 41 8.550 -7.947 -5.465 1.00 0.00 C ATOM 444 C GLY A 41 7.442 -8.543 -4.618 1.00 0.00 C ATOM 445 O GLY A 41 7.505 -9.707 -4.225 1.00 0.00 O ATOM 0 H GLY A 41 8.347 -5.866 -5.635 1.00 0.00 H new ATOM 0 HA2 GLY A 41 8.263 -7.983 -6.516 1.00 0.00 H new ATOM 0 HA3 GLY A 41 9.452 -8.550 -5.360 1.00 0.00 H new ATOM 449 N VAL A 42 6.425 -7.739 -4.343 1.00 0.00 N ATOM 450 CA VAL A 42 5.355 -8.123 -3.429 1.00 0.00 C ATOM 451 C VAL A 42 4.000 -8.073 -4.117 1.00 0.00 C ATOM 452 O VAL A 42 3.897 -7.692 -5.286 1.00 0.00 O ATOM 453 CB VAL A 42 5.294 -7.171 -2.209 1.00 0.00 C ATOM 454 CG1 VAL A 42 6.607 -7.170 -1.451 1.00 0.00 C ATOM 455 CG2 VAL A 42 4.931 -5.754 -2.648 1.00 0.00 C ATOM 0 H VAL A 42 6.317 -6.807 -4.744 1.00 0.00 H new ATOM 0 HA VAL A 42 5.575 -9.140 -3.104 1.00 0.00 H new ATOM 0 HB VAL A 42 4.516 -7.537 -1.539 1.00 0.00 H new ATOM 0 HG11 VAL A 42 6.535 -6.493 -0.600 1.00 0.00 H new ATOM 0 HG12 VAL A 42 6.823 -8.178 -1.096 1.00 0.00 H new ATOM 0 HG13 VAL A 42 7.408 -6.839 -2.112 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.893 -5.101 -1.776 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.683 -5.385 -3.345 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.957 -5.763 -3.137 1.00 0.00 H new ATOM 465 N ARG A 43 2.964 -8.468 -3.391 1.00 0.00 N ATOM 466 CA ARG A 43 1.602 -8.164 -3.791 1.00 0.00 C ATOM 467 C ARG A 43 0.945 -7.313 -2.724 1.00 0.00 C ATOM 468 O ARG A 43 1.033 -7.612 -1.526 1.00 0.00 O ATOM 469 CB ARG A 43 0.748 -9.415 -4.047 1.00 0.00 C ATOM 470 CG ARG A 43 -0.719 -9.070 -4.311 1.00 0.00 C ATOM 471 CD ARG A 43 -1.486 -10.207 -4.982 1.00 0.00 C ATOM 472 NE ARG A 43 -1.736 -11.340 -4.092 1.00 0.00 N ATOM 473 CZ ARG A 43 -2.952 -11.842 -3.855 1.00 0.00 C ATOM 474 NH1 ARG A 43 -4.022 -11.299 -4.422 1.00 0.00 N ATOM 475 NH2 ARG A 43 -3.096 -12.890 -3.049 1.00 0.00 N ATOM 0 H ARG A 43 3.043 -8.999 -2.524 1.00 0.00 H new ATOM 0 HA ARG A 43 1.662 -7.626 -4.737 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.151 -9.959 -4.901 1.00 0.00 H new ATOM 0 HB3 ARG A 43 0.814 -10.080 -3.186 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.203 -8.819 -3.367 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -0.770 -8.182 -4.941 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -2.439 -9.826 -5.350 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -0.924 -10.553 -5.850 1.00 0.00 H new ATOM 0 HE ARG A 43 -0.938 -11.771 -3.626 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -3.918 -10.495 -5.041 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -4.948 -11.685 -4.238 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -2.278 -13.312 -2.610 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -4.025 -13.271 -2.869 1.00 0.00 H new ATOM 489 N ILE A 44 0.316 -6.247 -3.174 1.00 0.00 N ATOM 490 CA ILE A 44 -0.439 -5.359 -2.321 1.00 0.00 C ATOM 491 C ILE A 44 -1.914 -5.494 -2.670 1.00 0.00 C ATOM 492 O ILE A 44 -2.344 -5.083 -3.747 1.00 0.00 O ATOM 493 CB ILE A 44 0.024 -3.900 -2.531 1.00 0.00 C ATOM 494 CG1 ILE A 44 1.503 -3.747 -2.160 1.00 0.00 C ATOM 495 CG2 ILE A 44 -0.837 -2.933 -1.736 1.00 0.00 C ATOM 496 CD1 ILE A 44 2.112 -2.445 -2.637 1.00 0.00 C ATOM 0 H ILE A 44 0.316 -5.971 -4.156 1.00 0.00 H new ATOM 0 HA ILE A 44 -0.278 -5.622 -1.276 1.00 0.00 H new ATOM 0 HB ILE A 44 -0.092 -3.656 -3.587 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.607 -3.813 -1.077 1.00 0.00 H new ATOM 0 HG13 ILE A 44 2.064 -4.579 -2.585 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.488 -1.914 -1.903 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.874 -3.019 -2.059 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.767 -3.171 -0.675 1.00 0.00 H new ATOM 0 HD11 ILE A 44 3.160 -2.403 -2.340 1.00 0.00 H new ATOM 0 HD12 ILE A 44 2.040 -2.386 -3.723 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.575 -1.607 -2.192 1.00 0.00 H new ATOM 508 N GLN A 45 -2.684 -6.100 -1.784 1.00 0.00 N ATOM 509 CA GLN A 45 -4.090 -6.323 -2.056 1.00 0.00 C ATOM 510 C GLN A 45 -4.923 -5.655 -0.974 1.00 0.00 C ATOM 511 O GLN A 45 -4.770 -5.949 0.208 1.00 0.00 O ATOM 512 CB GLN A 45 -4.378 -7.829 -2.141 1.00 0.00 C ATOM 513 CG GLN A 45 -5.630 -8.185 -2.934 1.00 0.00 C ATOM 514 CD GLN A 45 -6.919 -7.854 -2.209 1.00 0.00 C ATOM 515 OE1 GLN A 45 -6.990 -7.917 -0.981 1.00 0.00 O ATOM 516 NE2 GLN A 45 -7.938 -7.479 -2.963 1.00 0.00 N ATOM 0 H GLN A 45 -2.362 -6.443 -0.879 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.357 -5.882 -3.016 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -3.521 -8.326 -2.596 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -4.477 -8.226 -1.131 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -5.611 -7.654 -3.886 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -5.615 -9.251 -3.163 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -7.835 -7.441 -3.977 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -8.827 -7.228 -2.531 1.00 0.00 H new ATOM 525 N PHE A 46 -5.779 -4.737 -1.381 1.00 0.00 N ATOM 526 CA PHE A 46 -6.593 -3.988 -0.441 1.00 0.00 C ATOM 527 C PHE A 46 -7.708 -4.854 0.116 1.00 0.00 C ATOM 528 O PHE A 46 -8.582 -5.311 -0.622 1.00 0.00 O ATOM 529 CB PHE A 46 -7.180 -2.743 -1.109 1.00 0.00 C ATOM 530 CG PHE A 46 -6.144 -1.723 -1.489 1.00 0.00 C ATOM 531 CD1 PHE A 46 -5.413 -1.860 -2.656 1.00 0.00 C ATOM 532 CD2 PHE A 46 -5.898 -0.628 -0.676 1.00 0.00 C ATOM 533 CE1 PHE A 46 -4.459 -0.926 -3.006 1.00 0.00 C ATOM 534 CE2 PHE A 46 -4.945 0.310 -1.023 1.00 0.00 C ATOM 535 CZ PHE A 46 -4.224 0.160 -2.188 1.00 0.00 C ATOM 0 H PHE A 46 -5.929 -4.491 -2.359 1.00 0.00 H new ATOM 0 HA PHE A 46 -5.952 -3.674 0.383 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -7.728 -3.043 -2.002 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -7.901 -2.283 -0.433 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -5.591 -2.708 -3.301 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.458 -0.507 0.240 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -3.896 -1.045 -3.920 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.765 1.160 -0.382 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.477 0.891 -2.460 1.00 0.00 H new ATOM 545 N LYS A 47 -7.664 -5.085 1.422 1.00 0.00 N ATOM 546 CA LYS A 47 -8.693 -5.851 2.098 1.00 0.00 C ATOM 547 C LYS A 47 -10.029 -5.144 1.913 1.00 0.00 C ATOM 548 O LYS A 47 -10.141 -3.942 2.167 1.00 0.00 O ATOM 549 CB LYS A 47 -8.351 -5.999 3.589 1.00 0.00 C ATOM 550 CG LYS A 47 -6.971 -6.590 3.841 1.00 0.00 C ATOM 551 CD LYS A 47 -6.599 -6.551 5.318 1.00 0.00 C ATOM 552 CE LYS A 47 -7.429 -7.517 6.151 1.00 0.00 C ATOM 553 NZ LYS A 47 -7.066 -7.464 7.594 1.00 0.00 N ATOM 0 H LYS A 47 -6.920 -4.749 2.034 1.00 0.00 H new ATOM 0 HA LYS A 47 -8.754 -6.852 1.671 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -8.411 -5.021 4.066 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -9.101 -6.632 4.064 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -6.947 -7.621 3.487 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -6.229 -6.038 3.265 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.542 -6.794 5.430 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.735 -5.538 5.698 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -8.486 -7.280 6.034 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.287 -8.531 5.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.883 -8.427 7.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.211 -6.884 7.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -7.849 -7.044 8.134 1.00 0.00 H new ATOM 650 N GLU A 55 -8.847 5.340 6.855 1.00 0.00 N ATOM 651 CA GLU A 55 -7.800 4.560 6.220 1.00 0.00 C ATOM 652 C GLU A 55 -8.279 3.144 5.918 1.00 0.00 C ATOM 653 O GLU A 55 -8.989 2.530 6.712 1.00 0.00 O ATOM 654 CB GLU A 55 -6.562 4.513 7.117 1.00 0.00 C ATOM 655 CG GLU A 55 -5.945 5.876 7.382 1.00 0.00 C ATOM 656 CD GLU A 55 -4.761 5.813 8.324 1.00 0.00 C ATOM 657 OE1 GLU A 55 -3.632 5.569 7.856 1.00 0.00 O ATOM 658 OE2 GLU A 55 -4.952 6.022 9.537 1.00 0.00 O ATOM 0 HA GLU A 55 -7.542 5.042 5.277 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -6.832 4.055 8.069 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -5.814 3.869 6.654 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -5.628 6.316 6.436 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -6.703 6.537 7.803 1.00 0.00 H new ATOM 665 N LYS A 56 -7.906 2.652 4.749 1.00 0.00 N ATOM 666 CA LYS A 56 -8.145 1.267 4.372 1.00 0.00 C ATOM 667 C LYS A 56 -6.981 0.420 4.844 1.00 0.00 C ATOM 668 O LYS A 56 -6.010 0.947 5.383 1.00 0.00 O ATOM 669 CB LYS A 56 -8.261 1.131 2.853 1.00 0.00 C ATOM 670 CG LYS A 56 -9.497 1.767 2.245 1.00 0.00 C ATOM 671 CD LYS A 56 -9.557 1.510 0.747 1.00 0.00 C ATOM 672 CE LYS A 56 -9.652 0.022 0.429 1.00 0.00 C ATOM 673 NZ LYS A 56 -10.787 -0.636 1.130 1.00 0.00 N ATOM 0 H LYS A 56 -7.429 3.200 4.034 1.00 0.00 H new ATOM 0 HA LYS A 56 -9.077 0.937 4.831 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -7.378 1.577 2.395 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -8.252 0.072 2.596 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -10.390 1.365 2.723 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -9.489 2.840 2.434 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -10.418 2.027 0.324 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -8.669 1.927 0.271 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -9.767 -0.110 -0.647 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -8.720 -0.468 0.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -10.937 -1.585 0.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -10.570 -0.715 2.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -11.649 -0.068 1.004 1.00 0.00 H new ATOM 687 N ILE A 57 -7.058 -0.878 4.632 1.00 0.00 N ATOM 688 CA ILE A 57 -5.933 -1.737 4.932 1.00 0.00 C ATOM 689 C ILE A 57 -5.475 -2.476 3.683 1.00 0.00 C ATOM 690 O ILE A 57 -6.161 -3.372 3.187 1.00 0.00 O ATOM 691 CB ILE A 57 -6.244 -2.764 6.039 1.00 0.00 C ATOM 692 CG1 ILE A 57 -6.668 -2.058 7.334 1.00 0.00 C ATOM 693 CG2 ILE A 57 -5.035 -3.647 6.288 1.00 0.00 C ATOM 694 CD1 ILE A 57 -5.614 -1.135 7.906 1.00 0.00 C ATOM 0 H ILE A 57 -7.878 -1.356 4.258 1.00 0.00 H new ATOM 0 HA ILE A 57 -5.139 -1.084 5.295 1.00 0.00 H new ATOM 0 HB ILE A 57 -7.073 -3.389 5.706 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -7.574 -1.483 7.142 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -6.920 -2.811 8.080 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -5.266 -4.368 7.072 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -4.777 -4.177 5.371 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -4.192 -3.030 6.600 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -5.990 -0.675 8.820 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -4.714 -1.706 8.132 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -5.378 -0.358 7.179 1.00 0.00 H new ATOM 706 N ALA A 58 -4.331 -2.073 3.159 1.00 0.00 N ATOM 707 CA ALA A 58 -3.684 -2.825 2.105 1.00 0.00 C ATOM 708 C ALA A 58 -2.959 -3.996 2.748 1.00 0.00 C ATOM 709 O ALA A 58 -2.398 -3.842 3.829 1.00 0.00 O ATOM 710 CB ALA A 58 -2.712 -1.945 1.334 1.00 0.00 C ATOM 0 H ALA A 58 -3.834 -1.230 3.447 1.00 0.00 H new ATOM 0 HA ALA A 58 -4.424 -3.188 1.392 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -2.237 -2.530 0.547 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -3.252 -1.109 0.889 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -1.949 -1.564 2.013 1.00 0.00 H new ATOM 716 N HIS A 59 -2.985 -5.170 2.140 1.00 0.00 N ATOM 717 CA HIS A 59 -2.356 -6.306 2.778 1.00 0.00 C ATOM 718 C HIS A 59 -1.233 -6.844 1.901 1.00 0.00 C ATOM 719 O HIS A 59 -1.457 -7.335 0.791 1.00 0.00 O ATOM 720 CB HIS A 59 -3.416 -7.354 3.199 1.00 0.00 C ATOM 721 CG HIS A 59 -3.720 -8.474 2.246 1.00 0.00 C ATOM 722 ND1 HIS A 59 -4.769 -8.442 1.354 1.00 0.00 N ATOM 723 CD2 HIS A 59 -3.171 -9.702 2.126 1.00 0.00 C ATOM 724 CE1 HIS A 59 -4.856 -9.605 0.740 1.00 0.00 C ATOM 725 NE2 HIS A 59 -3.896 -10.391 1.187 1.00 0.00 N ATOM 0 H HIS A 59 -3.420 -5.356 1.236 1.00 0.00 H new ATOM 0 HA HIS A 59 -1.879 -6.000 3.709 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -3.092 -7.796 4.141 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -4.347 -6.824 3.399 1.00 0.00 H new ATOM 0 HD1 HIS A 59 -5.383 -7.643 1.194 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -2.316 -10.074 2.671 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -5.591 -9.870 -0.005 1.00 0.00 H new ATOM 734 N ILE A 60 -0.015 -6.682 2.401 1.00 0.00 N ATOM 735 CA ILE A 60 1.194 -7.008 1.650 1.00 0.00 C ATOM 736 C ILE A 60 1.610 -8.436 1.949 1.00 0.00 C ATOM 737 O ILE A 60 1.371 -8.927 3.050 1.00 0.00 O ATOM 738 CB ILE A 60 2.353 -6.057 2.013 1.00 0.00 C ATOM 739 CG1 ILE A 60 1.871 -4.605 2.004 1.00 0.00 C ATOM 740 CG2 ILE A 60 3.518 -6.240 1.047 1.00 0.00 C ATOM 741 CD1 ILE A 60 2.934 -3.612 2.415 1.00 0.00 C ATOM 0 H ILE A 60 0.165 -6.321 3.338 1.00 0.00 H new ATOM 0 HA ILE A 60 0.973 -6.894 0.589 1.00 0.00 H new ATOM 0 HB ILE A 60 2.700 -6.301 3.017 1.00 0.00 H new ATOM 0 HG12 ILE A 60 1.519 -4.354 1.003 1.00 0.00 H new ATOM 0 HG13 ILE A 60 1.018 -4.510 2.676 1.00 0.00 H new ATOM 0 HG21 ILE A 60 4.326 -5.561 1.319 1.00 0.00 H new ATOM 0 HG22 ILE A 60 3.875 -7.268 1.099 1.00 0.00 H new ATOM 0 HG23 ILE A 60 3.187 -6.022 0.032 1.00 0.00 H new ATOM 0 HD11 ILE A 60 2.521 -2.604 2.385 1.00 0.00 H new ATOM 0 HD12 ILE A 60 3.270 -3.837 3.427 1.00 0.00 H new ATOM 0 HD13 ILE A 60 3.779 -3.678 1.729 1.00 0.00 H new ATOM 753 N MET A 61 2.222 -9.105 0.979 1.00 0.00 N ATOM 754 CA MET A 61 2.543 -10.517 1.136 1.00 0.00 C ATOM 755 C MET A 61 3.875 -10.867 0.502 1.00 0.00 C ATOM 756 O MET A 61 4.505 -10.034 -0.153 1.00 0.00 O ATOM 757 CB MET A 61 1.444 -11.378 0.526 1.00 0.00 C ATOM 758 CG MET A 61 0.160 -11.377 1.333 1.00 0.00 C ATOM 759 SD MET A 61 -1.203 -12.138 0.443 1.00 0.00 S ATOM 760 CE MET A 61 -1.380 -10.970 -0.901 1.00 0.00 C ATOM 0 H MET A 61 2.503 -8.698 0.087 1.00 0.00 H new ATOM 0 HA MET A 61 2.616 -10.717 2.205 1.00 0.00 H new ATOM 0 HB2 MET A 61 1.231 -11.022 -0.482 1.00 0.00 H new ATOM 0 HB3 MET A 61 1.805 -12.402 0.433 1.00 0.00 H new ATOM 0 HG2 MET A 61 0.322 -11.909 2.270 1.00 0.00 H new ATOM 0 HG3 MET A 61 -0.104 -10.351 1.591 1.00 0.00 H new ATOM 0 HE1 MET A 61 -2.395 -11.021 -1.296 1.00 0.00 H new ATOM 0 HE2 MET A 61 -1.183 -9.962 -0.535 1.00 0.00 H new ATOM 0 HE3 MET A 61 -0.670 -11.214 -1.691 1.00 0.00 H new ATOM 770 N GLY A 62 4.281 -12.113 0.690 1.00 0.00 N ATOM 771 CA GLY A 62 5.555 -12.570 0.192 1.00 0.00 C ATOM 772 C GLY A 62 6.503 -12.884 1.331 1.00 0.00 C ATOM 773 O GLY A 62 6.092 -13.483 2.326 1.00 0.00 O ATOM 0 H GLY A 62 3.741 -12.822 1.186 1.00 0.00 H new ATOM 0 HA2 GLY A 62 5.412 -13.459 -0.422 1.00 0.00 H new ATOM 0 HA3 GLY A 62 5.993 -11.806 -0.450 1.00 0.00 H new ATOM 777 N PRO A 63 7.774 -12.486 1.218 1.00 0.00 N ATOM 778 CA PRO A 63 8.758 -12.663 2.290 1.00 0.00 C ATOM 779 C PRO A 63 8.423 -11.795 3.508 1.00 0.00 C ATOM 780 O PRO A 63 7.862 -10.707 3.360 1.00 0.00 O ATOM 781 CB PRO A 63 10.085 -12.210 1.665 1.00 0.00 C ATOM 782 CG PRO A 63 9.823 -12.051 0.201 1.00 0.00 C ATOM 783 CD PRO A 63 8.350 -11.826 0.042 1.00 0.00 C ATOM 0 HA PRO A 63 8.785 -13.691 2.650 1.00 0.00 H new ATOM 0 HB2 PRO A 63 10.422 -11.271 2.104 1.00 0.00 H new ATOM 0 HB3 PRO A 63 10.870 -12.945 1.843 1.00 0.00 H new ATOM 0 HG2 PRO A 63 10.387 -11.210 -0.203 1.00 0.00 H new ATOM 0 HG3 PRO A 63 10.139 -12.939 -0.346 1.00 0.00 H new ATOM 0 HD2 PRO A 63 8.106 -10.764 0.018 1.00 0.00 H new ATOM 0 HD3 PRO A 63 7.976 -12.260 -0.885 1.00 0.00 H new ATOM 791 N PRO A 64 8.757 -12.255 4.724 1.00 0.00 N ATOM 792 CA PRO A 64 8.451 -11.518 5.959 1.00 0.00 C ATOM 793 C PRO A 64 9.105 -10.138 5.993 1.00 0.00 C ATOM 794 O PRO A 64 8.449 -9.133 6.272 1.00 0.00 O ATOM 795 CB PRO A 64 9.019 -12.410 7.067 1.00 0.00 C ATOM 796 CG PRO A 64 9.149 -13.761 6.452 1.00 0.00 C ATOM 797 CD PRO A 64 9.443 -13.529 4.998 1.00 0.00 C ATOM 0 HA PRO A 64 7.383 -11.327 6.059 1.00 0.00 H new ATOM 0 HB2 PRO A 64 9.984 -12.041 7.414 1.00 0.00 H new ATOM 0 HB3 PRO A 64 8.357 -12.433 7.932 1.00 0.00 H new ATOM 0 HG2 PRO A 64 9.949 -14.330 6.926 1.00 0.00 H new ATOM 0 HG3 PRO A 64 8.232 -14.336 6.577 1.00 0.00 H new ATOM 0 HD2 PRO A 64 10.514 -13.460 4.808 1.00 0.00 H new ATOM 0 HD3 PRO A 64 9.060 -14.337 4.374 1.00 0.00 H new ATOM 805 N ASP A 65 10.396 -10.094 5.680 1.00 0.00 N ATOM 806 CA ASP A 65 11.140 -8.836 5.632 1.00 0.00 C ATOM 807 C ASP A 65 10.622 -7.977 4.492 1.00 0.00 C ATOM 808 O ASP A 65 10.604 -6.748 4.570 1.00 0.00 O ATOM 809 CB ASP A 65 12.636 -9.104 5.421 1.00 0.00 C ATOM 810 CG ASP A 65 12.924 -9.720 4.061 1.00 0.00 C ATOM 811 OD1 ASP A 65 12.504 -10.870 3.830 1.00 0.00 O ATOM 812 OD2 ASP A 65 13.557 -9.047 3.213 1.00 0.00 O ATOM 0 H ASP A 65 10.953 -10.918 5.454 1.00 0.00 H new ATOM 0 HA ASP A 65 11.001 -8.316 6.580 1.00 0.00 H new ATOM 0 HB2 ASP A 65 13.188 -8.169 5.519 1.00 0.00 H new ATOM 0 HB3 ASP A 65 12.998 -9.771 6.204 1.00 0.00 H new ATOM 817 N ARG A 66 10.194 -8.647 3.436 1.00 0.00 N ATOM 818 CA ARG A 66 9.692 -7.988 2.246 1.00 0.00 C ATOM 819 C ARG A 66 8.422 -7.229 2.551 1.00 0.00 C ATOM 820 O ARG A 66 8.195 -6.153 2.012 1.00 0.00 O ATOM 821 CB ARG A 66 9.409 -9.030 1.185 1.00 0.00 C ATOM 822 CG ARG A 66 9.423 -8.515 -0.236 1.00 0.00 C ATOM 823 CD ARG A 66 10.755 -7.857 -0.567 1.00 0.00 C ATOM 824 NE ARG A 66 11.880 -8.474 0.154 1.00 0.00 N ATOM 825 CZ ARG A 66 12.523 -9.575 -0.238 1.00 0.00 C ATOM 826 NH1 ARG A 66 12.184 -10.186 -1.369 1.00 0.00 N ATOM 827 NH2 ARG A 66 13.491 -10.075 0.522 1.00 0.00 N ATOM 0 H ARG A 66 10.185 -9.665 3.381 1.00 0.00 H new ATOM 0 HA ARG A 66 10.443 -7.282 1.891 1.00 0.00 H new ATOM 0 HB2 ARG A 66 10.147 -9.827 1.274 1.00 0.00 H new ATOM 0 HB3 ARG A 66 8.434 -9.475 1.385 1.00 0.00 H new ATOM 0 HG2 ARG A 66 9.239 -9.338 -0.926 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.615 -7.797 -0.374 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.934 -7.925 -1.640 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.705 -6.797 -0.318 1.00 0.00 H new ATOM 0 HE ARG A 66 12.191 -8.027 1.017 1.00 0.00 H new ATOM 0 HH11 ARG A 66 11.428 -9.813 -1.943 1.00 0.00 H new ATOM 0 HH12 ARG A 66 12.680 -11.027 -1.663 1.00 0.00 H new ATOM 0 HH21 ARG A 66 13.738 -9.617 1.399 1.00 0.00 H new ATOM 0 HH22 ARG A 66 13.987 -10.917 0.228 1.00 0.00 H new ATOM 841 N CYS A 67 7.596 -7.803 3.412 1.00 0.00 N ATOM 842 CA CYS A 67 6.357 -7.169 3.811 1.00 0.00 C ATOM 843 C CYS A 67 6.644 -5.823 4.464 1.00 0.00 C ATOM 844 O CYS A 67 6.058 -4.814 4.095 1.00 0.00 O ATOM 845 CB CYS A 67 5.582 -8.078 4.767 1.00 0.00 C ATOM 846 SG CYS A 67 5.162 -9.693 4.069 1.00 0.00 S ATOM 0 H CYS A 67 7.765 -8.710 3.847 1.00 0.00 H new ATOM 0 HA CYS A 67 5.745 -7.000 2.925 1.00 0.00 H new ATOM 0 HB2 CYS A 67 6.174 -8.227 5.670 1.00 0.00 H new ATOM 0 HB3 CYS A 67 4.664 -7.573 5.067 1.00 0.00 H new ATOM 0 HG CYS A 67 6.227 -10.235 3.557 1.00 0.00 H new ATOM 852 N GLU A 68 7.579 -5.804 5.406 1.00 0.00 N ATOM 853 CA GLU A 68 7.931 -4.572 6.104 1.00 0.00 C ATOM 854 C GLU A 68 8.697 -3.621 5.194 1.00 0.00 C ATOM 855 O GLU A 68 8.577 -2.401 5.311 1.00 0.00 O ATOM 856 CB GLU A 68 8.745 -4.887 7.352 1.00 0.00 C ATOM 857 CG GLU A 68 7.958 -5.672 8.383 1.00 0.00 C ATOM 858 CD GLU A 68 8.793 -6.051 9.586 1.00 0.00 C ATOM 859 OE1 GLU A 68 8.839 -5.259 10.551 1.00 0.00 O ATOM 860 OE2 GLU A 68 9.418 -7.130 9.567 1.00 0.00 O ATOM 0 H GLU A 68 8.106 -6.625 5.704 1.00 0.00 H new ATOM 0 HA GLU A 68 7.007 -4.077 6.402 1.00 0.00 H new ATOM 0 HB2 GLU A 68 9.631 -5.455 7.069 1.00 0.00 H new ATOM 0 HB3 GLU A 68 9.092 -3.955 7.799 1.00 0.00 H new ATOM 0 HG2 GLU A 68 7.103 -5.080 8.710 1.00 0.00 H new ATOM 0 HG3 GLU A 68 7.561 -6.576 7.921 1.00 0.00 H new ATOM 867 N HIS A 69 9.494 -4.182 4.296 1.00 0.00 N ATOM 868 CA HIS A 69 10.199 -3.390 3.298 1.00 0.00 C ATOM 869 C HIS A 69 9.183 -2.659 2.422 1.00 0.00 C ATOM 870 O HIS A 69 9.266 -1.450 2.225 1.00 0.00 O ATOM 871 CB HIS A 69 11.086 -4.301 2.441 1.00 0.00 C ATOM 872 CG HIS A 69 12.064 -3.576 1.556 1.00 0.00 C ATOM 873 ND1 HIS A 69 13.353 -4.016 1.358 1.00 0.00 N ATOM 874 CD2 HIS A 69 11.931 -2.462 0.796 1.00 0.00 C ATOM 875 CE1 HIS A 69 13.970 -3.205 0.517 1.00 0.00 C ATOM 876 NE2 HIS A 69 13.127 -2.254 0.159 1.00 0.00 N ATOM 0 H HIS A 69 9.669 -5.185 4.238 1.00 0.00 H new ATOM 0 HA HIS A 69 10.834 -2.656 3.795 1.00 0.00 H new ATOM 0 HB2 HIS A 69 11.640 -4.970 3.100 1.00 0.00 H new ATOM 0 HB3 HIS A 69 10.446 -4.925 1.817 1.00 0.00 H new ATOM 0 HD2 HIS A 69 11.045 -1.850 0.708 1.00 0.00 H new ATOM 0 HE1 HIS A 69 14.991 -3.303 0.179 1.00 0.00 H new ATOM 0 HE2 HIS A 69 13.332 -1.490 -0.485 1.00 0.00 H new ATOM 885 N ALA A 70 8.211 -3.409 1.926 1.00 0.00 N ATOM 886 CA ALA A 70 7.167 -2.865 1.074 1.00 0.00 C ATOM 887 C ALA A 70 6.245 -1.933 1.862 1.00 0.00 C ATOM 888 O ALA A 70 5.721 -0.958 1.323 1.00 0.00 O ATOM 889 CB ALA A 70 6.384 -4.002 0.434 1.00 0.00 C ATOM 0 H ALA A 70 8.124 -4.410 2.103 1.00 0.00 H new ATOM 0 HA ALA A 70 7.629 -2.272 0.285 1.00 0.00 H new ATOM 0 HB1 ALA A 70 5.602 -3.591 -0.204 1.00 0.00 H new ATOM 0 HB2 ALA A 70 7.057 -4.615 -0.166 1.00 0.00 H new ATOM 0 HB3 ALA A 70 5.931 -4.616 1.213 1.00 0.00 H new ATOM 895 N ALA A 71 6.070 -2.241 3.144 1.00 0.00 N ATOM 896 CA ALA A 71 5.280 -1.416 4.044 1.00 0.00 C ATOM 897 C ALA A 71 5.875 -0.024 4.113 1.00 0.00 C ATOM 898 O ALA A 71 5.169 0.980 4.017 1.00 0.00 O ATOM 899 CB ALA A 71 5.244 -2.029 5.439 1.00 0.00 C ATOM 0 H ALA A 71 6.472 -3.068 3.585 1.00 0.00 H new ATOM 0 HA ALA A 71 4.261 -1.359 3.662 1.00 0.00 H new ATOM 0 HB1 ALA A 71 4.648 -1.398 6.099 1.00 0.00 H new ATOM 0 HB2 ALA A 71 4.799 -3.023 5.388 1.00 0.00 H new ATOM 0 HB3 ALA A 71 6.259 -2.105 5.829 1.00 0.00 H new ATOM 905 N ARG A 72 7.193 0.013 4.254 1.00 0.00 N ATOM 906 CA ARG A 72 7.926 1.261 4.337 1.00 0.00 C ATOM 907 C ARG A 72 7.825 2.049 3.035 1.00 0.00 C ATOM 908 O ARG A 72 7.767 3.276 3.052 1.00 0.00 O ATOM 909 CB ARG A 72 9.388 0.982 4.711 1.00 0.00 C ATOM 910 CG ARG A 72 10.330 2.155 4.483 1.00 0.00 C ATOM 911 CD ARG A 72 11.639 1.976 5.238 1.00 0.00 C ATOM 912 NE ARG A 72 12.111 0.591 5.230 1.00 0.00 N ATOM 913 CZ ARG A 72 13.294 0.204 4.763 1.00 0.00 C ATOM 914 NH1 ARG A 72 14.108 1.078 4.184 1.00 0.00 N ATOM 915 NH2 ARG A 72 13.658 -1.068 4.876 1.00 0.00 N ATOM 0 H ARG A 72 7.779 -0.820 4.314 1.00 0.00 H new ATOM 0 HA ARG A 72 7.480 1.877 5.118 1.00 0.00 H new ATOM 0 HB2 ARG A 72 9.433 0.694 5.761 1.00 0.00 H new ATOM 0 HB3 ARG A 72 9.742 0.129 4.132 1.00 0.00 H new ATOM 0 HG2 ARG A 72 10.535 2.256 3.417 1.00 0.00 H new ATOM 0 HG3 ARG A 72 9.847 3.078 4.804 1.00 0.00 H new ATOM 0 HD2 ARG A 72 12.400 2.617 4.794 1.00 0.00 H new ATOM 0 HD3 ARG A 72 11.507 2.305 6.269 1.00 0.00 H new ATOM 0 HE ARG A 72 11.491 -0.125 5.608 1.00 0.00 H new ATOM 0 HH11 ARG A 72 13.828 2.055 4.095 1.00 0.00 H new ATOM 0 HH12 ARG A 72 15.014 0.773 3.828 1.00 0.00 H new ATOM 0 HH21 ARG A 72 13.032 -1.740 5.319 1.00 0.00 H new ATOM 0 HH22 ARG A 72 14.564 -1.373 4.520 1.00 0.00 H new ATOM 929 N ILE A 73 7.787 1.339 1.913 1.00 0.00 N ATOM 930 CA ILE A 73 7.644 1.976 0.604 1.00 0.00 C ATOM 931 C ILE A 73 6.308 2.714 0.505 1.00 0.00 C ATOM 932 O ILE A 73 6.259 3.898 0.156 1.00 0.00 O ATOM 933 CB ILE A 73 7.741 0.944 -0.544 1.00 0.00 C ATOM 934 CG1 ILE A 73 9.084 0.208 -0.489 1.00 0.00 C ATOM 935 CG2 ILE A 73 7.568 1.627 -1.895 1.00 0.00 C ATOM 936 CD1 ILE A 73 9.232 -0.872 -1.540 1.00 0.00 C ATOM 0 H ILE A 73 7.853 0.322 1.881 1.00 0.00 H new ATOM 0 HA ILE A 73 8.463 2.688 0.503 1.00 0.00 H new ATOM 0 HB ILE A 73 6.939 0.216 -0.420 1.00 0.00 H new ATOM 0 HG12 ILE A 73 9.890 0.932 -0.609 1.00 0.00 H new ATOM 0 HG13 ILE A 73 9.202 -0.240 0.498 1.00 0.00 H new ATOM 0 HG21 ILE A 73 7.639 0.885 -2.690 1.00 0.00 H new ATOM 0 HG22 ILE A 73 6.592 2.110 -1.936 1.00 0.00 H new ATOM 0 HG23 ILE A 73 8.349 2.376 -2.027 1.00 0.00 H new ATOM 0 HD11 ILE A 73 10.207 -1.348 -1.438 1.00 0.00 H new ATOM 0 HD12 ILE A 73 8.449 -1.618 -1.408 1.00 0.00 H new ATOM 0 HD13 ILE A 73 9.147 -0.428 -2.532 1.00 0.00 H new ATOM 948 N ILE A 74 5.228 2.011 0.832 1.00 0.00 N ATOM 949 CA ILE A 74 3.887 2.584 0.772 1.00 0.00 C ATOM 950 C ILE A 74 3.731 3.695 1.803 1.00 0.00 C ATOM 951 O ILE A 74 3.189 4.759 1.509 1.00 0.00 O ATOM 952 CB ILE A 74 2.806 1.512 1.031 1.00 0.00 C ATOM 953 CG1 ILE A 74 3.001 0.321 0.096 1.00 0.00 C ATOM 954 CG2 ILE A 74 1.413 2.102 0.846 1.00 0.00 C ATOM 955 CD1 ILE A 74 2.151 -0.874 0.465 1.00 0.00 C ATOM 0 H ILE A 74 5.256 1.040 1.142 1.00 0.00 H new ATOM 0 HA ILE A 74 3.755 2.989 -0.231 1.00 0.00 H new ATOM 0 HB ILE A 74 2.905 1.168 2.061 1.00 0.00 H new ATOM 0 HG12 ILE A 74 2.764 0.626 -0.923 1.00 0.00 H new ATOM 0 HG13 ILE A 74 4.051 0.028 0.106 1.00 0.00 H new ATOM 0 HG21 ILE A 74 0.664 1.332 1.033 1.00 0.00 H new ATOM 0 HG22 ILE A 74 1.270 2.925 1.547 1.00 0.00 H new ATOM 0 HG23 ILE A 74 1.307 2.472 -0.174 1.00 0.00 H new ATOM 0 HD11 ILE A 74 2.338 -1.685 -0.239 1.00 0.00 H new ATOM 0 HD12 ILE A 74 2.404 -1.203 1.473 1.00 0.00 H new ATOM 0 HD13 ILE A 74 1.098 -0.597 0.428 1.00 0.00 H new ATOM 967 N ASN A 75 4.222 3.436 3.005 1.00 0.00 N ATOM 968 CA ASN A 75 4.111 4.384 4.107 1.00 0.00 C ATOM 969 C ASN A 75 4.881 5.660 3.796 1.00 0.00 C ATOM 970 O ASN A 75 4.458 6.759 4.147 1.00 0.00 O ATOM 971 CB ASN A 75 4.643 3.746 5.385 1.00 0.00 C ATOM 972 CG ASN A 75 4.209 4.472 6.641 1.00 0.00 C ATOM 973 OD1 ASN A 75 3.179 5.149 6.668 1.00 0.00 O ATOM 974 ND2 ASN A 75 4.987 4.323 7.700 1.00 0.00 N ATOM 0 H ASN A 75 4.705 2.570 3.245 1.00 0.00 H new ATOM 0 HA ASN A 75 3.061 4.644 4.244 1.00 0.00 H new ATOM 0 HB2 ASN A 75 4.303 2.712 5.435 1.00 0.00 H new ATOM 0 HB3 ASN A 75 5.732 3.722 5.345 1.00 0.00 H new ATOM 0 HD21 ASN A 75 4.743 4.777 8.580 1.00 0.00 H new ATOM 0 HD22 ASN A 75 5.831 3.754 7.637 1.00 0.00 H new ATOM 981 N ASP A 76 6.014 5.492 3.125 1.00 0.00 N ATOM 982 CA ASP A 76 6.834 6.620 2.671 1.00 0.00 C ATOM 983 C ASP A 76 6.032 7.522 1.737 1.00 0.00 C ATOM 984 O ASP A 76 6.146 8.746 1.783 1.00 0.00 O ATOM 985 CB ASP A 76 8.090 6.098 1.960 1.00 0.00 C ATOM 986 CG ASP A 76 8.934 7.191 1.337 1.00 0.00 C ATOM 987 OD1 ASP A 76 9.766 7.789 2.054 1.00 0.00 O ATOM 988 OD2 ASP A 76 8.795 7.429 0.118 1.00 0.00 O ATOM 0 H ASP A 76 6.393 4.578 2.879 1.00 0.00 H new ATOM 0 HA ASP A 76 7.136 7.207 3.538 1.00 0.00 H new ATOM 0 HB2 ASP A 76 8.698 5.544 2.675 1.00 0.00 H new ATOM 0 HB3 ASP A 76 7.791 5.394 1.183 1.00 0.00 H new ATOM 993 N LEU A 77 5.211 6.911 0.899 1.00 0.00 N ATOM 994 CA LEU A 77 4.318 7.660 0.027 1.00 0.00 C ATOM 995 C LEU A 77 3.200 8.309 0.846 1.00 0.00 C ATOM 996 O LEU A 77 2.884 9.489 0.676 1.00 0.00 O ATOM 997 CB LEU A 77 3.716 6.729 -1.033 1.00 0.00 C ATOM 998 CG LEU A 77 2.783 7.400 -2.046 1.00 0.00 C ATOM 999 CD1 LEU A 77 3.552 8.392 -2.907 1.00 0.00 C ATOM 1000 CD2 LEU A 77 2.093 6.358 -2.913 1.00 0.00 C ATOM 0 H LEU A 77 5.143 5.898 0.803 1.00 0.00 H new ATOM 0 HA LEU A 77 4.890 8.443 -0.471 1.00 0.00 H new ATOM 0 HB2 LEU A 77 4.531 6.251 -1.577 1.00 0.00 H new ATOM 0 HB3 LEU A 77 3.164 5.938 -0.525 1.00 0.00 H new ATOM 0 HG LEU A 77 2.017 7.947 -1.496 1.00 0.00 H new ATOM 0 HD11 LEU A 77 2.872 8.858 -3.620 1.00 0.00 H new ATOM 0 HD12 LEU A 77 3.994 9.160 -2.271 1.00 0.00 H new ATOM 0 HD13 LEU A 77 4.342 7.870 -3.447 1.00 0.00 H new ATOM 0 HD21 LEU A 77 1.435 6.855 -3.626 1.00 0.00 H new ATOM 0 HD22 LEU A 77 2.843 5.780 -3.454 1.00 0.00 H new ATOM 0 HD23 LEU A 77 1.506 5.691 -2.282 1.00 0.00 H new ATOM 1012 N LEU A 78 2.629 7.534 1.756 1.00 0.00 N ATOM 1013 CA LEU A 78 1.464 7.962 2.522 1.00 0.00 C ATOM 1014 C LEU A 78 1.792 9.058 3.530 1.00 0.00 C ATOM 1015 O LEU A 78 0.917 9.841 3.893 1.00 0.00 O ATOM 1016 CB LEU A 78 0.840 6.770 3.246 1.00 0.00 C ATOM 1017 CG LEU A 78 0.279 5.683 2.332 1.00 0.00 C ATOM 1018 CD1 LEU A 78 -0.339 4.566 3.152 1.00 0.00 C ATOM 1019 CD2 LEU A 78 -0.747 6.272 1.379 1.00 0.00 C ATOM 0 H LEU A 78 2.957 6.595 1.985 1.00 0.00 H new ATOM 0 HA LEU A 78 0.754 8.378 1.807 1.00 0.00 H new ATOM 0 HB2 LEU A 78 1.593 6.324 3.896 1.00 0.00 H new ATOM 0 HB3 LEU A 78 0.038 7.133 3.889 1.00 0.00 H new ATOM 0 HG LEU A 78 1.098 5.267 1.746 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -0.734 3.800 2.484 1.00 0.00 H new ATOM 0 HD12 LEU A 78 0.420 4.127 3.799 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -1.148 4.967 3.762 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -1.138 5.485 0.734 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -1.564 6.712 1.951 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -0.276 7.042 0.768 1.00 0.00 H new