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 59 HIS : no HE2:sc= 0.48 K(o=-0.84,f=-7.7!) USER MOD Set 1.2: A 61 MET CE :methyl -168:sc= -1.32 (180deg=-1.82) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 21 SER OG : rot 180:sc= -0.238 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 163:sc= -0.659 (180deg=-1.37) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ -165:sc= 1.16 (180deg=0.784) USER MOD Single : A 37 GLN : amide:sc= 0.0134 K(o=0.013,f=-5.8!) USER MOD Single : A 38 ASN : amide:sc= -0.0306 K(o=-0.031,f=-1.6!) USER MOD Single : A 45 GLN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 47 LYS NZ :NH3+ -146:sc= -1.98! (180deg=-4.23!) USER MOD Single : A 56 LYS NZ :NH3+ 160:sc= -0.0841 (180deg=-0.569) USER MOD Single : A 67 CYS SG : rot -29:sc= -0.0876 USER MOD Single : A 69 HIS : no HD1:sc= -0.641 K(o=-0.64,f=-0.016) USER MOD Single : A 75 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 13 1.456 -8.786 6.573 1.00 0.00 N ATOM 9 CA ILE A 13 1.063 -7.545 7.227 1.00 0.00 C ATOM 10 C ILE A 13 -0.236 -6.980 6.668 1.00 0.00 C ATOM 11 O ILE A 13 -0.613 -7.234 5.519 1.00 0.00 O ATOM 12 CB ILE A 13 2.143 -6.449 7.114 1.00 0.00 C ATOM 13 CG1 ILE A 13 2.433 -6.130 5.650 1.00 0.00 C ATOM 14 CG2 ILE A 13 3.418 -6.853 7.836 1.00 0.00 C ATOM 15 CD1 ILE A 13 3.365 -4.957 5.472 1.00 0.00 C ATOM 0 HA ILE A 13 0.926 -7.815 8.274 1.00 0.00 H new ATOM 0 HB ILE A 13 1.758 -5.550 7.596 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.869 -7.008 5.173 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.494 -5.921 5.137 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.159 -6.060 7.738 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.202 -7.019 8.891 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.809 -7.771 7.398 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.531 -4.782 4.409 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.921 -4.068 5.921 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.317 -5.172 5.957 1.00 0.00 H new ATOM 27 N ASP A 14 -0.893 -6.198 7.508 1.00 0.00 N ATOM 28 CA ASP A 14 -2.092 -5.467 7.145 1.00 0.00 C ATOM 29 C ASP A 14 -1.853 -3.992 7.417 1.00 0.00 C ATOM 30 O ASP A 14 -1.687 -3.584 8.567 1.00 0.00 O ATOM 31 CB ASP A 14 -3.295 -5.978 7.944 1.00 0.00 C ATOM 32 CG ASP A 14 -3.708 -7.377 7.530 1.00 0.00 C ATOM 33 OD1 ASP A 14 -3.167 -8.353 8.089 1.00 0.00 O ATOM 34 OD2 ASP A 14 -4.564 -7.506 6.626 1.00 0.00 O ATOM 0 H ASP A 14 -0.603 -6.052 8.475 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.313 -5.616 6.088 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.051 -5.973 9.006 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.135 -5.298 7.806 1.00 0.00 H new ATOM 39 N VAL A 15 -1.794 -3.203 6.360 1.00 0.00 N ATOM 40 CA VAL A 15 -1.397 -1.803 6.473 1.00 0.00 C ATOM 41 C VAL A 15 -2.585 -0.875 6.297 1.00 0.00 C ATOM 42 O VAL A 15 -3.324 -0.978 5.322 1.00 0.00 O ATOM 43 CB VAL A 15 -0.325 -1.427 5.429 1.00 0.00 C ATOM 44 CG1 VAL A 15 0.870 -0.770 6.098 1.00 0.00 C ATOM 45 CG2 VAL A 15 0.106 -2.645 4.636 1.00 0.00 C ATOM 0 H VAL A 15 -2.015 -3.504 5.411 1.00 0.00 H new ATOM 0 HA VAL A 15 -0.983 -1.683 7.474 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.764 -0.710 4.736 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.614 -0.513 5.344 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.547 0.135 6.612 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.308 -1.460 6.819 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.862 -2.355 3.906 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.522 -3.391 5.313 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.756 -3.065 4.118 1.00 0.00 H new ATOM 55 N PRO A 16 -2.773 0.059 7.229 1.00 0.00 N ATOM 56 CA PRO A 16 -3.861 1.013 7.164 1.00 0.00 C ATOM 57 C PRO A 16 -3.548 2.154 6.201 1.00 0.00 C ATOM 58 O PRO A 16 -2.717 3.023 6.483 1.00 0.00 O ATOM 59 CB PRO A 16 -4.004 1.506 8.605 1.00 0.00 C ATOM 60 CG PRO A 16 -2.731 1.158 9.309 1.00 0.00 C ATOM 61 CD PRO A 16 -1.923 0.264 8.405 1.00 0.00 C ATOM 0 HA PRO A 16 -4.783 0.573 6.784 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.178 2.582 8.630 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.857 1.034 9.092 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.171 2.061 9.550 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.943 0.654 10.252 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -0.975 0.729 8.133 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.686 -0.682 8.892 1.00 0.00 H new ATOM 69 N VAL A 17 -4.211 2.125 5.057 1.00 0.00 N ATOM 70 CA VAL A 17 -3.984 3.092 3.999 1.00 0.00 C ATOM 71 C VAL A 17 -5.227 3.968 3.799 1.00 0.00 C ATOM 72 O VAL A 17 -6.287 3.489 3.395 1.00 0.00 O ATOM 73 CB VAL A 17 -3.583 2.384 2.676 1.00 0.00 C ATOM 74 CG1 VAL A 17 -4.633 1.373 2.237 1.00 0.00 C ATOM 75 CG2 VAL A 17 -3.318 3.404 1.578 1.00 0.00 C ATOM 0 H VAL A 17 -4.923 1.429 4.837 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.156 3.736 4.295 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.661 1.834 2.864 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.316 0.899 1.308 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.752 0.613 3.010 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.584 1.882 2.079 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.039 2.886 0.660 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.219 3.992 1.403 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.507 4.065 1.883 1.00 0.00 H new ATOM 85 N PRO A 18 -5.108 5.267 4.115 1.00 0.00 N ATOM 86 CA PRO A 18 -6.217 6.229 4.013 1.00 0.00 C ATOM 87 C PRO A 18 -6.884 6.209 2.640 1.00 0.00 C ATOM 88 O PRO A 18 -6.210 6.230 1.611 1.00 0.00 O ATOM 89 CB PRO A 18 -5.529 7.573 4.236 1.00 0.00 C ATOM 90 CG PRO A 18 -4.329 7.255 5.056 1.00 0.00 C ATOM 91 CD PRO A 18 -3.868 5.903 4.593 1.00 0.00 C ATOM 0 HA PRO A 18 -7.014 6.007 4.723 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.250 8.036 3.290 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.186 8.273 4.752 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -3.549 8.004 4.916 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.573 7.243 6.118 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.125 5.981 3.800 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.411 5.335 5.403 1.00 0.00 H new ATOM 99 N ARG A 19 -8.217 6.193 2.640 1.00 0.00 N ATOM 100 CA ARG A 19 -9.001 6.137 1.407 1.00 0.00 C ATOM 101 C ARG A 19 -8.693 7.319 0.497 1.00 0.00 C ATOM 102 O ARG A 19 -8.679 7.180 -0.720 1.00 0.00 O ATOM 103 CB ARG A 19 -10.500 6.119 1.719 1.00 0.00 C ATOM 104 CG ARG A 19 -10.991 4.838 2.367 1.00 0.00 C ATOM 105 CD ARG A 19 -12.469 4.935 2.701 1.00 0.00 C ATOM 106 NE ARG A 19 -13.010 3.689 3.244 1.00 0.00 N ATOM 107 CZ ARG A 19 -14.312 3.470 3.426 1.00 0.00 C ATOM 108 NH1 ARG A 19 -15.193 4.416 3.135 1.00 0.00 N ATOM 109 NH2 ARG A 19 -14.738 2.308 3.901 1.00 0.00 N ATOM 0 H ARG A 19 -8.781 6.218 3.490 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.725 5.217 0.892 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.732 6.956 2.377 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -11.053 6.279 0.793 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.820 3.997 1.696 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.420 4.642 3.275 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -12.622 5.737 3.423 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -13.023 5.205 1.802 1.00 0.00 H new ATOM 0 HE ARG A 19 -12.356 2.948 3.497 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -14.875 5.314 2.771 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -16.189 4.246 3.275 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -14.068 1.574 4.130 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -15.736 2.148 4.038 1.00 0.00 H new ATOM 123 N HIS A 20 -8.432 8.479 1.093 1.00 0.00 N ATOM 124 CA HIS A 20 -8.152 9.685 0.313 1.00 0.00 C ATOM 125 C HIS A 20 -6.704 9.708 -0.167 1.00 0.00 C ATOM 126 O HIS A 20 -6.309 10.589 -0.931 1.00 0.00 O ATOM 127 CB HIS A 20 -8.469 10.961 1.110 1.00 0.00 C ATOM 128 CG HIS A 20 -7.603 11.201 2.314 1.00 0.00 C ATOM 129 ND1 HIS A 20 -6.468 11.978 2.277 1.00 0.00 N ATOM 130 CD2 HIS A 20 -7.731 10.795 3.601 1.00 0.00 C ATOM 131 CE1 HIS A 20 -5.936 12.039 3.482 1.00 0.00 C ATOM 132 NE2 HIS A 20 -6.682 11.331 4.308 1.00 0.00 N ATOM 0 H HIS A 20 -8.408 8.611 2.104 1.00 0.00 H new ATOM 0 HA HIS A 20 -8.805 9.660 -0.559 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -8.379 11.818 0.442 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -9.509 10.918 1.434 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -8.514 10.166 3.998 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.039 12.579 3.748 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -6.509 11.203 5.305 1.00 0.00 H new ATOM 141 N SER A 21 -5.920 8.743 0.282 1.00 0.00 N ATOM 142 CA SER A 21 -4.531 8.643 -0.128 1.00 0.00 C ATOM 143 C SER A 21 -4.341 7.474 -1.093 1.00 0.00 C ATOM 144 O SER A 21 -3.342 7.404 -1.810 1.00 0.00 O ATOM 145 CB SER A 21 -3.633 8.482 1.099 1.00 0.00 C ATOM 146 OG SER A 21 -3.858 9.535 2.025 1.00 0.00 O ATOM 0 H SER A 21 -6.223 8.017 0.931 1.00 0.00 H new ATOM 0 HA SER A 21 -4.251 9.560 -0.646 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.830 7.522 1.577 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.587 8.477 0.793 1.00 0.00 H new ATOM 0 HG SER A 21 -3.276 9.415 2.805 1.00 0.00 H new ATOM 152 N VAL A 22 -5.323 6.572 -1.117 1.00 0.00 N ATOM 153 CA VAL A 22 -5.304 5.417 -2.010 1.00 0.00 C ATOM 154 C VAL A 22 -5.179 5.849 -3.468 1.00 0.00 C ATOM 155 O VAL A 22 -4.467 5.216 -4.248 1.00 0.00 O ATOM 156 CB VAL A 22 -6.574 4.546 -1.822 1.00 0.00 C ATOM 157 CG1 VAL A 22 -6.752 3.552 -2.961 1.00 0.00 C ATOM 158 CG2 VAL A 22 -6.495 3.799 -0.508 1.00 0.00 C ATOM 0 H VAL A 22 -6.149 6.622 -0.521 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.430 4.819 -1.750 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.435 5.214 -1.821 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.652 2.962 -2.791 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.844 4.091 -3.904 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.887 2.890 -3.005 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.390 3.189 -0.382 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.615 3.156 -0.507 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.424 4.513 0.313 1.00 0.00 H new ATOM 168 N GLY A 23 -5.849 6.942 -3.821 1.00 0.00 N ATOM 169 CA GLY A 23 -5.784 7.459 -5.176 1.00 0.00 C ATOM 170 C GLY A 23 -4.363 7.729 -5.641 1.00 0.00 C ATOM 171 O GLY A 23 -4.054 7.596 -6.826 1.00 0.00 O ATOM 0 H GLY A 23 -6.439 7.482 -3.188 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.253 6.746 -5.854 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.361 8.382 -5.235 1.00 0.00 H new ATOM 175 N VAL A 24 -3.497 8.093 -4.702 1.00 0.00 N ATOM 176 CA VAL A 24 -2.103 8.381 -5.015 1.00 0.00 C ATOM 177 C VAL A 24 -1.284 7.094 -5.024 1.00 0.00 C ATOM 178 O VAL A 24 -0.408 6.911 -5.871 1.00 0.00 O ATOM 179 CB VAL A 24 -1.486 9.371 -4.004 1.00 0.00 C ATOM 180 CG1 VAL A 24 -0.085 9.780 -4.439 1.00 0.00 C ATOM 181 CG2 VAL A 24 -2.376 10.593 -3.840 1.00 0.00 C ATOM 0 H VAL A 24 -3.737 8.196 -3.716 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.080 8.839 -6.004 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.411 8.871 -3.038 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.332 10.478 -3.713 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.550 8.896 -4.499 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.133 10.259 -5.417 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.924 11.279 -3.123 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -2.487 11.094 -4.802 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -3.356 10.283 -3.477 1.00 0.00 H new ATOM 191 N VAL A 25 -1.586 6.203 -4.080 1.00 0.00 N ATOM 192 CA VAL A 25 -0.907 4.913 -3.985 1.00 0.00 C ATOM 193 C VAL A 25 -1.190 4.079 -5.229 1.00 0.00 C ATOM 194 O VAL A 25 -0.325 3.362 -5.729 1.00 0.00 O ATOM 195 CB VAL A 25 -1.356 4.123 -2.733 1.00 0.00 C ATOM 196 CG1 VAL A 25 -0.565 2.831 -2.592 1.00 0.00 C ATOM 197 CG2 VAL A 25 -1.211 4.969 -1.478 1.00 0.00 C ATOM 0 H VAL A 25 -2.300 6.353 -3.367 1.00 0.00 H new ATOM 0 HA VAL A 25 0.162 5.112 -3.903 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.409 3.870 -2.859 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.900 2.294 -1.704 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.724 2.209 -3.473 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.496 3.062 -2.497 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.533 4.392 -0.611 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -0.168 5.260 -1.354 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.828 5.863 -1.568 1.00 0.00 H new ATOM 207 N ILE A 26 -2.412 4.186 -5.726 1.00 0.00 N ATOM 208 CA ILE A 26 -2.813 3.480 -6.928 1.00 0.00 C ATOM 209 C ILE A 26 -2.315 4.206 -8.177 1.00 0.00 C ATOM 210 O ILE A 26 -1.670 3.611 -9.040 1.00 0.00 O ATOM 211 CB ILE A 26 -4.355 3.325 -6.998 1.00 0.00 C ATOM 212 CG1 ILE A 26 -4.866 2.450 -5.847 1.00 0.00 C ATOM 213 CG2 ILE A 26 -4.792 2.744 -8.339 1.00 0.00 C ATOM 214 CD1 ILE A 26 -4.279 1.058 -5.844 1.00 0.00 C ATOM 0 H ILE A 26 -3.146 4.760 -5.311 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.362 2.488 -6.889 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.792 4.319 -6.901 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.633 2.936 -4.900 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.952 2.378 -5.910 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.878 2.647 -8.357 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.473 3.406 -9.144 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.338 1.762 -8.476 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.684 0.494 -5.004 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.534 0.554 -6.776 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -3.195 1.121 -5.750 1.00 0.00 H new ATOM 226 N GLY A 27 -2.591 5.498 -8.252 1.00 0.00 N ATOM 227 CA GLY A 27 -2.276 6.255 -9.446 1.00 0.00 C ATOM 228 C GLY A 27 -3.440 6.249 -10.408 1.00 0.00 C ATOM 229 O GLY A 27 -4.593 6.199 -9.981 1.00 0.00 O ATOM 0 H GLY A 27 -3.029 6.038 -7.506 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.027 7.281 -9.176 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.396 5.830 -9.930 1.00 0.00 H new ATOM 233 N ARG A 28 -3.162 6.287 -11.701 1.00 0.00 N ATOM 234 CA ARG A 28 -4.229 6.208 -12.687 1.00 0.00 C ATOM 235 C ARG A 28 -4.617 4.754 -12.938 1.00 0.00 C ATOM 236 O ARG A 28 -5.684 4.307 -12.521 1.00 0.00 O ATOM 237 CB ARG A 28 -3.825 6.880 -14.002 1.00 0.00 C ATOM 238 CG ARG A 28 -4.917 6.823 -15.059 1.00 0.00 C ATOM 239 CD ARG A 28 -4.488 7.472 -16.363 1.00 0.00 C ATOM 240 NE ARG A 28 -5.529 7.350 -17.381 1.00 0.00 N ATOM 241 CZ ARG A 28 -5.565 8.045 -18.516 1.00 0.00 C ATOM 242 NH1 ARG A 28 -4.607 8.915 -18.807 1.00 0.00 N ATOM 243 NH2 ARG A 28 -6.568 7.861 -19.363 1.00 0.00 N ATOM 0 H ARG A 28 -2.222 6.371 -12.089 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.091 6.741 -12.286 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.569 7.922 -13.808 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.927 6.398 -14.389 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.187 5.783 -15.244 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.810 7.322 -14.683 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.264 8.525 -16.192 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.570 7.005 -16.720 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.283 6.684 -17.210 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.833 9.057 -18.158 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.645 9.442 -19.679 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.305 7.191 -19.143 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.603 8.390 -20.235 1.00 0.00 H new ATOM 257 N SER A 29 -3.735 4.015 -13.596 1.00 0.00 N ATOM 258 CA SER A 29 -4.021 2.633 -13.971 1.00 0.00 C ATOM 259 C SER A 29 -3.439 1.647 -12.962 1.00 0.00 C ATOM 260 O SER A 29 -3.151 0.498 -13.297 1.00 0.00 O ATOM 261 CB SER A 29 -3.446 2.357 -15.359 1.00 0.00 C ATOM 262 OG SER A 29 -3.917 3.309 -16.299 1.00 0.00 O ATOM 0 H SER A 29 -2.814 4.347 -13.882 1.00 0.00 H new ATOM 0 HA SER A 29 -5.102 2.497 -13.982 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.357 2.387 -15.319 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.725 1.354 -15.680 1.00 0.00 H new ATOM 0 HG SER A 29 -3.535 3.115 -17.180 1.00 0.00 H new ATOM 268 N GLY A 30 -3.276 2.097 -11.724 1.00 0.00 N ATOM 269 CA GLY A 30 -2.645 1.267 -10.710 1.00 0.00 C ATOM 270 C GLY A 30 -1.138 1.263 -10.856 1.00 0.00 C ATOM 271 O GLY A 30 -0.437 0.539 -10.156 1.00 0.00 O ATOM 0 H GLY A 30 -3.568 3.020 -11.402 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.915 1.633 -9.719 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.022 0.247 -10.787 1.00 0.00 H new ATOM 275 N GLU A 31 -0.661 2.122 -11.750 1.00 0.00 N ATOM 276 CA GLU A 31 0.744 2.180 -12.146 1.00 0.00 C ATOM 277 C GLU A 31 1.681 2.348 -10.954 1.00 0.00 C ATOM 278 O GLU A 31 2.797 1.824 -10.951 1.00 0.00 O ATOM 279 CB GLU A 31 0.941 3.349 -13.103 1.00 0.00 C ATOM 280 CG GLU A 31 -0.058 3.376 -14.245 1.00 0.00 C ATOM 281 CD GLU A 31 -0.123 4.727 -14.915 1.00 0.00 C ATOM 282 OE1 GLU A 31 -0.788 5.631 -14.359 1.00 0.00 O ATOM 283 OE2 GLU A 31 0.490 4.897 -15.991 1.00 0.00 O ATOM 0 H GLU A 31 -1.246 2.808 -12.227 1.00 0.00 H new ATOM 0 HA GLU A 31 0.991 1.233 -12.626 1.00 0.00 H new ATOM 0 HB2 GLU A 31 0.866 4.282 -12.544 1.00 0.00 H new ATOM 0 HB3 GLU A 31 1.949 3.304 -13.515 1.00 0.00 H new ATOM 0 HG2 GLU A 31 0.214 2.620 -14.981 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -1.046 3.112 -13.867 1.00 0.00 H new ATOM 290 N MET A 32 1.234 3.085 -9.947 1.00 0.00 N ATOM 291 CA MET A 32 2.080 3.383 -8.803 1.00 0.00 C ATOM 292 C MET A 32 2.226 2.159 -7.907 1.00 0.00 C ATOM 293 O MET A 32 3.339 1.756 -7.575 1.00 0.00 O ATOM 294 CB MET A 32 1.525 4.565 -8.006 1.00 0.00 C ATOM 295 CG MET A 32 2.452 5.027 -6.895 1.00 0.00 C ATOM 296 SD MET A 32 4.074 5.520 -7.514 1.00 0.00 S ATOM 297 CE MET A 32 4.923 5.903 -5.983 1.00 0.00 C ATOM 0 H MET A 32 0.297 3.485 -9.900 1.00 0.00 H new ATOM 0 HA MET A 32 3.067 3.657 -9.177 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.339 5.397 -8.685 1.00 0.00 H new ATOM 0 HB3 MET A 32 0.564 4.285 -7.575 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.996 5.866 -6.370 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.572 4.224 -6.168 1.00 0.00 H new ATOM 0 HE1 MET A 32 5.998 5.929 -6.160 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.592 6.875 -5.617 1.00 0.00 H new ATOM 0 HE3 MET A 32 4.696 5.139 -5.240 1.00 0.00 H new ATOM 307 N ILE A 33 1.102 1.551 -7.547 1.00 0.00 N ATOM 308 CA ILE A 33 1.120 0.390 -6.667 1.00 0.00 C ATOM 309 C ILE A 33 1.730 -0.810 -7.384 1.00 0.00 C ATOM 310 O ILE A 33 2.294 -1.703 -6.755 1.00 0.00 O ATOM 311 CB ILE A 33 -0.294 0.033 -6.153 1.00 0.00 C ATOM 312 CG1 ILE A 33 -0.196 -0.802 -4.878 1.00 0.00 C ATOM 313 CG2 ILE A 33 -1.088 -0.725 -7.212 1.00 0.00 C ATOM 314 CD1 ILE A 33 -1.541 -1.137 -4.278 1.00 0.00 C ATOM 0 H ILE A 33 0.172 1.841 -7.849 1.00 0.00 H new ATOM 0 HA ILE A 33 1.733 0.647 -5.803 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.818 0.963 -5.933 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.336 -1.727 -5.098 1.00 0.00 H new ATOM 0 HG13 ILE A 33 0.398 -0.260 -4.142 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.078 -0.963 -6.823 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.187 -0.107 -8.104 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.567 -1.648 -7.466 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -1.399 -1.731 -3.375 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -2.067 -0.216 -4.027 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.129 -1.706 -4.998 1.00 0.00 H new ATOM 326 N LYS A 34 1.607 -0.820 -8.706 1.00 0.00 N ATOM 327 CA LYS A 34 2.216 -1.854 -9.526 1.00 0.00 C ATOM 328 C LYS A 34 3.729 -1.721 -9.493 1.00 0.00 C ATOM 329 O LYS A 34 4.442 -2.711 -9.413 1.00 0.00 O ATOM 330 CB LYS A 34 1.700 -1.762 -10.964 1.00 0.00 C ATOM 331 CG LYS A 34 0.258 -2.225 -11.118 1.00 0.00 C ATOM 332 CD LYS A 34 0.145 -3.745 -11.119 1.00 0.00 C ATOM 333 CE LYS A 34 0.787 -4.364 -12.357 1.00 0.00 C ATOM 334 NZ LYS A 34 0.691 -5.848 -12.351 1.00 0.00 N ATOM 0 H LYS A 34 1.087 -0.118 -9.233 1.00 0.00 H new ATOM 0 HA LYS A 34 1.944 -2.830 -9.124 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.781 -0.730 -11.306 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.338 -2.364 -11.611 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.343 -1.817 -10.305 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.153 -1.830 -12.047 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.622 -4.145 -10.224 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -0.906 -4.031 -11.074 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.302 -3.973 -13.251 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.835 -4.069 -12.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 1.139 -6.228 -13.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 1.176 -6.224 -11.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -0.309 -6.131 -12.328 1.00 0.00 H new ATOM 348 N LYS A 35 4.214 -0.487 -9.535 1.00 0.00 N ATOM 349 CA LYS A 35 5.628 -0.223 -9.373 1.00 0.00 C ATOM 350 C LYS A 35 6.105 -0.729 -8.026 1.00 0.00 C ATOM 351 O LYS A 35 7.158 -1.341 -7.929 1.00 0.00 O ATOM 352 CB LYS A 35 5.912 1.268 -9.495 1.00 0.00 C ATOM 353 CG LYS A 35 6.448 1.668 -10.853 1.00 0.00 C ATOM 354 CD LYS A 35 6.867 3.130 -10.894 1.00 0.00 C ATOM 355 CE LYS A 35 5.721 4.064 -10.536 1.00 0.00 C ATOM 356 NZ LYS A 35 4.578 3.942 -11.479 1.00 0.00 N ATOM 0 H LYS A 35 3.643 0.346 -9.681 1.00 0.00 H new ATOM 0 HA LYS A 35 6.167 -0.748 -10.162 1.00 0.00 H new ATOM 0 HB2 LYS A 35 4.995 1.823 -9.297 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.631 1.557 -8.729 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.302 1.039 -11.105 1.00 0.00 H new ATOM 0 HG3 LYS A 35 5.685 1.488 -11.611 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.694 3.289 -10.202 1.00 0.00 H new ATOM 0 HD3 LYS A 35 7.235 3.373 -11.891 1.00 0.00 H new ATOM 0 HE2 LYS A 35 5.379 3.845 -9.524 1.00 0.00 H new ATOM 0 HE3 LYS A 35 6.080 5.093 -10.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.940 4.755 -11.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 4.934 3.924 -12.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 4.059 3.062 -11.283 1.00 0.00 H new ATOM 370 N ILE A 36 5.306 -0.488 -6.998 1.00 0.00 N ATOM 371 CA ILE A 36 5.639 -0.939 -5.656 1.00 0.00 C ATOM 372 C ILE A 36 5.682 -2.464 -5.591 1.00 0.00 C ATOM 373 O ILE A 36 6.679 -3.052 -5.167 1.00 0.00 O ATOM 374 CB ILE A 36 4.618 -0.420 -4.621 1.00 0.00 C ATOM 375 CG1 ILE A 36 4.534 1.107 -4.672 1.00 0.00 C ATOM 376 CG2 ILE A 36 4.992 -0.889 -3.221 1.00 0.00 C ATOM 377 CD1 ILE A 36 3.475 1.686 -3.760 1.00 0.00 C ATOM 0 H ILE A 36 4.423 0.017 -7.067 1.00 0.00 H new ATOM 0 HA ILE A 36 6.623 -0.537 -5.417 1.00 0.00 H new ATOM 0 HB ILE A 36 3.638 -0.827 -4.869 1.00 0.00 H new ATOM 0 HG12 ILE A 36 5.503 1.525 -4.401 1.00 0.00 H new ATOM 0 HG13 ILE A 36 4.328 1.417 -5.697 1.00 0.00 H new ATOM 0 HG21 ILE A 36 4.261 -0.514 -2.504 1.00 0.00 H new ATOM 0 HG22 ILE A 36 5.002 -1.979 -3.193 1.00 0.00 H new ATOM 0 HG23 ILE A 36 5.981 -0.511 -2.963 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.473 2.772 -3.849 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.497 1.297 -4.045 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.691 1.406 -2.729 1.00 0.00 H new ATOM 389 N GLN A 37 4.595 -3.095 -6.020 1.00 0.00 N ATOM 390 CA GLN A 37 4.476 -4.540 -6.011 1.00 0.00 C ATOM 391 C GLN A 37 5.562 -5.209 -6.848 1.00 0.00 C ATOM 392 O GLN A 37 6.112 -6.232 -6.450 1.00 0.00 O ATOM 393 CB GLN A 37 3.092 -4.926 -6.523 1.00 0.00 C ATOM 394 CG GLN A 37 1.987 -4.620 -5.528 1.00 0.00 C ATOM 395 CD GLN A 37 0.610 -4.987 -6.038 1.00 0.00 C ATOM 396 OE1 GLN A 37 0.139 -6.107 -5.835 1.00 0.00 O ATOM 397 NE2 GLN A 37 -0.044 -4.049 -6.700 1.00 0.00 N ATOM 0 H GLN A 37 3.772 -2.614 -6.384 1.00 0.00 H new ATOM 0 HA GLN A 37 4.606 -4.891 -4.987 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.893 -4.395 -7.454 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.080 -5.991 -6.755 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.181 -5.161 -4.602 1.00 0.00 H new ATOM 0 HG3 GLN A 37 2.007 -3.557 -5.287 1.00 0.00 H new ATOM 0 HE21 GLN A 37 0.384 -3.135 -6.845 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -0.977 -4.239 -7.066 1.00 0.00 H new ATOM 406 N ASN A 38 5.892 -4.615 -7.983 1.00 0.00 N ATOM 407 CA ASN A 38 6.874 -5.198 -8.888 1.00 0.00 C ATOM 408 C ASN A 38 8.301 -4.878 -8.445 1.00 0.00 C ATOM 409 O ASN A 38 9.228 -5.627 -8.746 1.00 0.00 O ATOM 410 CB ASN A 38 6.637 -4.728 -10.329 1.00 0.00 C ATOM 411 CG ASN A 38 5.392 -5.352 -10.946 1.00 0.00 C ATOM 412 OD1 ASN A 38 4.397 -5.593 -10.264 1.00 0.00 O ATOM 413 ND2 ASN A 38 5.443 -5.642 -12.237 1.00 0.00 N ATOM 0 H ASN A 38 5.496 -3.730 -8.301 1.00 0.00 H new ATOM 0 HA ASN A 38 6.749 -6.280 -8.855 1.00 0.00 H new ATOM 0 HB2 ASN A 38 6.541 -3.642 -10.343 1.00 0.00 H new ATOM 0 HB3 ASN A 38 7.506 -4.979 -10.938 1.00 0.00 H new ATOM 0 HD21 ASN A 38 4.642 -6.078 -12.694 1.00 0.00 H new ATOM 0 HD22 ASN A 38 6.283 -5.429 -12.775 1.00 0.00 H new ATOM 420 N ASP A 39 8.484 -3.773 -7.729 1.00 0.00 N ATOM 421 CA ASP A 39 9.802 -3.423 -7.202 1.00 0.00 C ATOM 422 C ASP A 39 10.147 -4.331 -6.040 1.00 0.00 C ATOM 423 O ASP A 39 11.219 -4.934 -5.995 1.00 0.00 O ATOM 424 CB ASP A 39 9.831 -1.964 -6.730 1.00 0.00 C ATOM 425 CG ASP A 39 11.205 -1.518 -6.253 1.00 0.00 C ATOM 426 OD1 ASP A 39 11.598 -1.852 -5.110 1.00 0.00 O ATOM 427 OD2 ASP A 39 11.895 -0.809 -7.018 1.00 0.00 O ATOM 0 H ASP A 39 7.745 -3.109 -7.501 1.00 0.00 H new ATOM 0 HA ASP A 39 10.534 -3.549 -8.000 1.00 0.00 H new ATOM 0 HB2 ASP A 39 9.509 -1.318 -7.547 1.00 0.00 H new ATOM 0 HB3 ASP A 39 9.113 -1.836 -5.920 1.00 0.00 H new ATOM 432 N ALA A 40 9.212 -4.441 -5.113 1.00 0.00 N ATOM 433 CA ALA A 40 9.431 -5.201 -3.899 1.00 0.00 C ATOM 434 C ALA A 40 9.156 -6.686 -4.105 1.00 0.00 C ATOM 435 O ALA A 40 9.469 -7.505 -3.245 1.00 0.00 O ATOM 436 CB ALA A 40 8.568 -4.645 -2.774 1.00 0.00 C ATOM 0 H ALA A 40 8.290 -4.011 -5.180 1.00 0.00 H new ATOM 0 HA ALA A 40 10.481 -5.102 -3.625 1.00 0.00 H new ATOM 0 HB1 ALA A 40 8.739 -5.222 -1.865 1.00 0.00 H new ATOM 0 HB2 ALA A 40 8.830 -3.602 -2.596 1.00 0.00 H new ATOM 0 HB3 ALA A 40 7.517 -4.712 -3.054 1.00 0.00 H new ATOM 442 N GLY A 41 8.580 -7.030 -5.251 1.00 0.00 N ATOM 443 CA GLY A 41 8.231 -8.412 -5.517 1.00 0.00 C ATOM 444 C GLY A 41 7.135 -8.889 -4.590 1.00 0.00 C ATOM 445 O GLY A 41 7.066 -10.067 -4.236 1.00 0.00 O ATOM 0 H GLY A 41 8.349 -6.377 -6.000 1.00 0.00 H new ATOM 0 HA2 GLY A 41 7.905 -8.515 -6.552 1.00 0.00 H new ATOM 0 HA3 GLY A 41 9.112 -9.042 -5.396 1.00 0.00 H new ATOM 449 N VAL A 42 6.262 -7.969 -4.216 1.00 0.00 N ATOM 450 CA VAL A 42 5.229 -8.240 -3.234 1.00 0.00 C ATOM 451 C VAL A 42 3.858 -8.204 -3.875 1.00 0.00 C ATOM 452 O VAL A 42 3.711 -7.841 -5.042 1.00 0.00 O ATOM 453 CB VAL A 42 5.237 -7.199 -2.090 1.00 0.00 C ATOM 454 CG1 VAL A 42 6.577 -7.167 -1.382 1.00 0.00 C ATOM 455 CG2 VAL A 42 4.875 -5.814 -2.616 1.00 0.00 C ATOM 0 H VAL A 42 6.250 -7.018 -4.583 1.00 0.00 H new ATOM 0 HA VAL A 42 5.440 -9.230 -2.830 1.00 0.00 H new ATOM 0 HB VAL A 42 4.482 -7.500 -1.364 1.00 0.00 H new ATOM 0 HG11 VAL A 42 6.549 -6.425 -0.584 1.00 0.00 H new ATOM 0 HG12 VAL A 42 6.788 -8.149 -0.958 1.00 0.00 H new ATOM 0 HG13 VAL A 42 7.359 -6.904 -2.095 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.887 -5.098 -1.794 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.600 -5.511 -3.372 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.879 -5.842 -3.059 1.00 0.00 H new ATOM 465 N ARG A 43 2.862 -8.586 -3.106 1.00 0.00 N ATOM 466 CA ARG A 43 1.488 -8.386 -3.499 1.00 0.00 C ATOM 467 C ARG A 43 0.823 -7.467 -2.495 1.00 0.00 C ATOM 468 O ARG A 43 0.926 -7.681 -1.281 1.00 0.00 O ATOM 469 CB ARG A 43 0.729 -9.714 -3.577 1.00 0.00 C ATOM 470 CG ARG A 43 -0.764 -9.540 -3.817 1.00 0.00 C ATOM 471 CD ARG A 43 -1.502 -10.871 -3.816 1.00 0.00 C ATOM 472 NE ARG A 43 -1.108 -11.740 -4.926 1.00 0.00 N ATOM 473 CZ ARG A 43 -1.661 -12.932 -5.164 1.00 0.00 C ATOM 474 NH1 ARG A 43 -2.600 -13.404 -4.354 1.00 0.00 N ATOM 475 NH2 ARG A 43 -1.284 -13.655 -6.209 1.00 0.00 N ATOM 0 H ARG A 43 2.981 -9.039 -2.200 1.00 0.00 H new ATOM 0 HA ARG A 43 1.468 -7.938 -4.492 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.151 -10.319 -4.379 1.00 0.00 H new ATOM 0 HB3 ARG A 43 0.879 -10.266 -2.649 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.182 -8.893 -3.045 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -0.921 -9.039 -4.772 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -1.313 -11.385 -2.874 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -2.575 -10.686 -3.869 1.00 0.00 H new ATOM 0 HE ARG A 43 -0.370 -11.417 -5.552 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -2.901 -12.856 -3.548 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -3.021 -14.315 -4.538 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -0.565 -13.302 -6.841 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -1.713 -14.564 -6.382 1.00 0.00 H new ATOM 489 N ILE A 44 0.181 -6.437 -3.012 1.00 0.00 N ATOM 490 CA ILE A 44 -0.577 -5.508 -2.199 1.00 0.00 C ATOM 491 C ILE A 44 -2.032 -5.534 -2.648 1.00 0.00 C ATOM 492 O ILE A 44 -2.363 -5.069 -3.742 1.00 0.00 O ATOM 493 CB ILE A 44 -0.025 -4.068 -2.327 1.00 0.00 C ATOM 494 CG1 ILE A 44 1.420 -3.991 -1.824 1.00 0.00 C ATOM 495 CG2 ILE A 44 -0.901 -3.089 -1.559 1.00 0.00 C ATOM 496 CD1 ILE A 44 2.160 -2.761 -2.297 1.00 0.00 C ATOM 0 H ILE A 44 0.171 -6.221 -4.009 1.00 0.00 H new ATOM 0 HA ILE A 44 -0.493 -5.811 -1.155 1.00 0.00 H new ATOM 0 HB ILE A 44 -0.038 -3.795 -3.382 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.418 -4.007 -0.734 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.959 -4.879 -2.155 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.497 -2.082 -1.661 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.914 -3.116 -1.960 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.920 -3.367 -0.505 1.00 0.00 H new ATOM 0 HD11 ILE A 44 3.176 -2.773 -1.902 1.00 0.00 H new ATOM 0 HD12 ILE A 44 2.194 -2.753 -3.386 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.645 -1.868 -1.944 1.00 0.00 H new ATOM 508 N GLN A 45 -2.892 -6.099 -1.818 1.00 0.00 N ATOM 509 CA GLN A 45 -4.304 -6.193 -2.149 1.00 0.00 C ATOM 510 C GLN A 45 -5.143 -5.446 -1.125 1.00 0.00 C ATOM 511 O GLN A 45 -4.951 -5.596 0.080 1.00 0.00 O ATOM 512 CB GLN A 45 -4.742 -7.662 -2.245 1.00 0.00 C ATOM 513 CG GLN A 45 -4.552 -8.457 -0.960 1.00 0.00 C ATOM 514 CD GLN A 45 -4.899 -9.927 -1.122 1.00 0.00 C ATOM 515 OE1 GLN A 45 -4.742 -10.501 -2.201 1.00 0.00 O ATOM 516 NE2 GLN A 45 -5.378 -10.548 -0.055 1.00 0.00 N ATOM 0 H GLN A 45 -2.639 -6.498 -0.914 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.460 -5.728 -3.123 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -5.794 -7.698 -2.529 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -4.180 -8.145 -3.044 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -3.517 -8.367 -0.632 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -5.174 -8.026 -0.176 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -5.494 -10.040 0.822 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -5.631 -11.535 -0.110 1.00 0.00 H new ATOM 525 N PHE A 46 -6.054 -4.627 -1.609 1.00 0.00 N ATOM 526 CA PHE A 46 -6.935 -3.879 -0.734 1.00 0.00 C ATOM 527 C PHE A 46 -8.082 -4.757 -0.283 1.00 0.00 C ATOM 528 O PHE A 46 -8.889 -5.207 -1.096 1.00 0.00 O ATOM 529 CB PHE A 46 -7.467 -2.626 -1.433 1.00 0.00 C ATOM 530 CG PHE A 46 -6.414 -1.587 -1.672 1.00 0.00 C ATOM 531 CD1 PHE A 46 -5.608 -1.647 -2.795 1.00 0.00 C ATOM 532 CD2 PHE A 46 -6.226 -0.556 -0.769 1.00 0.00 C ATOM 533 CE1 PHE A 46 -4.637 -0.692 -3.013 1.00 0.00 C ATOM 534 CE2 PHE A 46 -5.256 0.402 -0.985 1.00 0.00 C ATOM 535 CZ PHE A 46 -4.458 0.333 -2.107 1.00 0.00 C ATOM 0 H PHE A 46 -6.204 -4.462 -2.604 1.00 0.00 H new ATOM 0 HA PHE A 46 -6.365 -3.561 0.139 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -7.909 -2.911 -2.388 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -8.264 -2.193 -0.829 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -5.740 -2.448 -3.507 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.845 -0.500 0.114 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -4.016 -0.747 -3.895 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -5.122 1.205 -0.275 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.695 1.079 -2.276 1.00 0.00 H new ATOM 545 N LYS A 47 -8.125 -5.023 1.009 1.00 0.00 N ATOM 546 CA LYS A 47 -9.198 -5.809 1.587 1.00 0.00 C ATOM 547 C LYS A 47 -10.532 -5.093 1.406 1.00 0.00 C ATOM 548 O LYS A 47 -10.643 -3.902 1.708 1.00 0.00 O ATOM 549 CB LYS A 47 -8.936 -6.042 3.079 1.00 0.00 C ATOM 550 CG LYS A 47 -7.699 -6.877 3.369 1.00 0.00 C ATOM 551 CD LYS A 47 -7.404 -6.954 4.863 1.00 0.00 C ATOM 552 CE LYS A 47 -8.362 -7.879 5.614 1.00 0.00 C ATOM 553 NZ LYS A 47 -9.767 -7.379 5.636 1.00 0.00 N ATOM 0 H LYS A 47 -7.426 -4.705 1.680 1.00 0.00 H new ATOM 0 HA LYS A 47 -9.238 -6.771 1.076 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -8.834 -5.076 3.574 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -9.804 -6.534 3.517 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -7.839 -7.883 2.974 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -6.841 -6.448 2.851 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.382 -7.303 5.008 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -7.463 -5.953 5.291 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -8.342 -8.866 5.151 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -8.011 -8.001 6.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -10.216 -7.644 6.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -9.768 -6.343 5.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -10.298 -7.800 4.847 1.00 0.00 H new ATOM 650 N GLU A 55 -9.622 4.495 6.987 1.00 0.00 N ATOM 651 CA GLU A 55 -8.419 3.910 6.427 1.00 0.00 C ATOM 652 C GLU A 55 -8.689 2.483 5.988 1.00 0.00 C ATOM 653 O GLU A 55 -9.298 1.696 6.722 1.00 0.00 O ATOM 654 CB GLU A 55 -7.276 3.934 7.445 1.00 0.00 C ATOM 655 CG GLU A 55 -6.532 5.259 7.522 1.00 0.00 C ATOM 656 CD GLU A 55 -7.431 6.440 7.833 1.00 0.00 C ATOM 657 OE1 GLU A 55 -7.743 6.655 9.020 1.00 0.00 O ATOM 658 OE2 GLU A 55 -7.808 7.170 6.888 1.00 0.00 O ATOM 0 HA GLU A 55 -8.123 4.502 5.561 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -7.678 3.699 8.430 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -6.566 3.146 7.194 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -5.759 5.189 8.288 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -6.025 5.438 6.574 1.00 0.00 H new ATOM 665 N LYS A 56 -8.250 2.169 4.782 1.00 0.00 N ATOM 666 CA LYS A 56 -8.371 0.829 4.242 1.00 0.00 C ATOM 667 C LYS A 56 -7.243 -0.032 4.766 1.00 0.00 C ATOM 668 O LYS A 56 -6.349 0.458 5.447 1.00 0.00 O ATOM 669 CB LYS A 56 -8.311 0.850 2.711 1.00 0.00 C ATOM 670 CG LYS A 56 -9.395 1.682 2.052 1.00 0.00 C ATOM 671 CD LYS A 56 -9.615 1.258 0.609 1.00 0.00 C ATOM 672 CE LYS A 56 -10.280 -0.111 0.528 1.00 0.00 C ATOM 673 NZ LYS A 56 -11.590 -0.136 1.235 1.00 0.00 N ATOM 0 H LYS A 56 -7.801 2.834 4.152 1.00 0.00 H new ATOM 0 HA LYS A 56 -9.333 0.421 4.552 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -7.338 1.233 2.403 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -8.381 -0.174 2.343 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -10.326 1.578 2.610 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -9.119 2.736 2.086 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -10.236 1.996 0.102 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -8.659 1.232 0.086 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -10.427 -0.382 -0.518 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -9.619 -0.862 0.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -12.157 -0.936 0.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -11.431 -0.242 2.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -12.099 0.753 1.055 1.00 0.00 H new ATOM 687 N ILE A 57 -7.273 -1.310 4.450 1.00 0.00 N ATOM 688 CA ILE A 57 -6.180 -2.184 4.808 1.00 0.00 C ATOM 689 C ILE A 57 -5.584 -2.815 3.564 1.00 0.00 C ATOM 690 O ILE A 57 -6.229 -3.619 2.885 1.00 0.00 O ATOM 691 CB ILE A 57 -6.606 -3.295 5.786 1.00 0.00 C ATOM 692 CG1 ILE A 57 -7.149 -2.698 7.092 1.00 0.00 C ATOM 693 CG2 ILE A 57 -5.442 -4.230 6.064 1.00 0.00 C ATOM 694 CD1 ILE A 57 -6.153 -1.823 7.830 1.00 0.00 C ATOM 0 H ILE A 57 -8.038 -1.763 3.949 1.00 0.00 H new ATOM 0 HA ILE A 57 -5.436 -1.566 5.311 1.00 0.00 H new ATOM 0 HB ILE A 57 -7.408 -3.870 5.322 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -8.039 -2.109 6.868 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -7.461 -3.510 7.749 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -5.759 -5.010 6.757 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -5.111 -4.686 5.131 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -4.619 -3.666 6.504 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -6.611 -1.439 8.741 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -5.272 -2.411 8.087 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -5.859 -0.989 7.193 1.00 0.00 H new ATOM 706 N ALA A 58 -4.369 -2.412 3.251 1.00 0.00 N ATOM 707 CA ALA A 58 -3.603 -3.041 2.205 1.00 0.00 C ATOM 708 C ALA A 58 -2.947 -4.290 2.776 1.00 0.00 C ATOM 709 O ALA A 58 -2.269 -4.220 3.797 1.00 0.00 O ATOM 710 CB ALA A 58 -2.554 -2.081 1.666 1.00 0.00 C ATOM 0 H ALA A 58 -3.890 -1.641 3.716 1.00 0.00 H new ATOM 0 HA ALA A 58 -4.257 -3.315 1.377 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -1.984 -2.571 0.877 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -3.045 -1.195 1.263 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -1.881 -1.788 2.472 1.00 0.00 H new ATOM 716 N HIS A 59 -3.163 -5.435 2.162 1.00 0.00 N ATOM 717 CA HIS A 59 -2.609 -6.660 2.698 1.00 0.00 C ATOM 718 C HIS A 59 -1.386 -7.057 1.888 1.00 0.00 C ATOM 719 O HIS A 59 -1.505 -7.558 0.769 1.00 0.00 O ATOM 720 CB HIS A 59 -3.664 -7.769 2.703 1.00 0.00 C ATOM 721 CG HIS A 59 -3.273 -8.974 3.506 1.00 0.00 C ATOM 722 ND1 HIS A 59 -3.501 -9.086 4.861 1.00 0.00 N ATOM 723 CD2 HIS A 59 -2.675 -10.128 3.135 1.00 0.00 C ATOM 724 CE1 HIS A 59 -3.058 -10.251 5.288 1.00 0.00 C ATOM 725 NE2 HIS A 59 -2.551 -10.905 4.259 1.00 0.00 N ATOM 0 H HIS A 59 -3.708 -5.543 1.307 1.00 0.00 H new ATOM 0 HA HIS A 59 -2.302 -6.500 3.732 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -4.597 -7.368 3.098 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -3.859 -8.076 1.676 1.00 0.00 H new ATOM 0 HD1 HIS A 59 -3.945 -8.376 5.444 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -2.354 -10.390 2.138 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -3.102 -10.610 6.306 1.00 0.00 H new ATOM 734 N ILE A 60 -0.216 -6.804 2.453 1.00 0.00 N ATOM 735 CA ILE A 60 1.046 -7.078 1.776 1.00 0.00 C ATOM 736 C ILE A 60 1.537 -8.464 2.155 1.00 0.00 C ATOM 737 O ILE A 60 1.347 -8.901 3.295 1.00 0.00 O ATOM 738 CB ILE A 60 2.117 -6.031 2.143 1.00 0.00 C ATOM 739 CG1 ILE A 60 1.568 -4.621 1.929 1.00 0.00 C ATOM 740 CG2 ILE A 60 3.378 -6.245 1.314 1.00 0.00 C ATOM 741 CD1 ILE A 60 2.521 -3.526 2.359 1.00 0.00 C ATOM 0 H ILE A 60 -0.112 -6.406 3.386 1.00 0.00 H new ATOM 0 HA ILE A 60 0.874 -7.026 0.701 1.00 0.00 H new ATOM 0 HB ILE A 60 2.375 -6.149 3.195 1.00 0.00 H new ATOM 0 HG12 ILE A 60 1.330 -4.490 0.874 1.00 0.00 H new ATOM 0 HG13 ILE A 60 0.635 -4.516 2.482 1.00 0.00 H new ATOM 0 HG21 ILE A 60 4.123 -5.498 1.586 1.00 0.00 H new ATOM 0 HG22 ILE A 60 3.776 -7.241 1.507 1.00 0.00 H new ATOM 0 HG23 ILE A 60 3.138 -6.150 0.255 1.00 0.00 H new ATOM 0 HD11 ILE A 60 2.064 -2.553 2.177 1.00 0.00 H new ATOM 0 HD12 ILE A 60 2.740 -3.631 3.422 1.00 0.00 H new ATOM 0 HD13 ILE A 60 3.446 -3.604 1.788 1.00 0.00 H new ATOM 753 N MET A 61 2.170 -9.158 1.217 1.00 0.00 N ATOM 754 CA MET A 61 2.536 -10.549 1.439 1.00 0.00 C ATOM 755 C MET A 61 3.855 -10.902 0.773 1.00 0.00 C ATOM 756 O MET A 61 4.438 -10.088 0.050 1.00 0.00 O ATOM 757 CB MET A 61 1.428 -11.478 0.939 1.00 0.00 C ATOM 758 CG MET A 61 0.253 -11.586 1.895 1.00 0.00 C ATOM 759 SD MET A 61 -1.098 -12.585 1.241 1.00 0.00 S ATOM 760 CE MET A 61 -1.514 -11.651 -0.229 1.00 0.00 C ATOM 0 H MET A 61 2.437 -8.785 0.306 1.00 0.00 H new ATOM 0 HA MET A 61 2.662 -10.685 2.513 1.00 0.00 H new ATOM 0 HB2 MET A 61 1.070 -11.118 -0.025 1.00 0.00 H new ATOM 0 HB3 MET A 61 1.845 -12.472 0.774 1.00 0.00 H new ATOM 0 HG2 MET A 61 0.595 -12.019 2.835 1.00 0.00 H new ATOM 0 HG3 MET A 61 -0.118 -10.586 2.120 1.00 0.00 H new ATOM 0 HE1 MET A 61 -2.461 -12.010 -0.632 1.00 0.00 H new ATOM 0 HE2 MET A 61 -1.604 -10.595 0.024 1.00 0.00 H new ATOM 0 HE3 MET A 61 -0.730 -11.779 -0.975 1.00 0.00 H new ATOM 770 N GLY A 62 4.307 -12.123 1.018 1.00 0.00 N ATOM 771 CA GLY A 62 5.592 -12.559 0.527 1.00 0.00 C ATOM 772 C GLY A 62 6.562 -12.783 1.665 1.00 0.00 C ATOM 773 O GLY A 62 6.261 -13.522 2.600 1.00 0.00 O ATOM 0 H GLY A 62 3.798 -12.825 1.555 1.00 0.00 H new ATOM 0 HA2 GLY A 62 5.474 -13.482 -0.041 1.00 0.00 H new ATOM 0 HA3 GLY A 62 5.996 -11.813 -0.157 1.00 0.00 H new ATOM 777 N PRO A 63 7.731 -12.144 1.620 1.00 0.00 N ATOM 778 CA PRO A 63 8.746 -12.256 2.666 1.00 0.00 C ATOM 779 C PRO A 63 8.460 -11.311 3.835 1.00 0.00 C ATOM 780 O PRO A 63 8.148 -10.138 3.636 1.00 0.00 O ATOM 781 CB PRO A 63 10.041 -11.840 1.945 1.00 0.00 C ATOM 782 CG PRO A 63 9.650 -11.574 0.521 1.00 0.00 C ATOM 783 CD PRO A 63 8.186 -11.264 0.550 1.00 0.00 C ATOM 0 HA PRO A 63 8.787 -13.255 3.101 1.00 0.00 H new ATOM 0 HB2 PRO A 63 10.475 -10.952 2.403 1.00 0.00 H new ATOM 0 HB3 PRO A 63 10.791 -12.628 2.004 1.00 0.00 H new ATOM 0 HG2 PRO A 63 10.218 -10.740 0.109 1.00 0.00 H new ATOM 0 HG3 PRO A 63 9.854 -12.440 -0.109 1.00 0.00 H new ATOM 0 HD2 PRO A 63 7.992 -10.214 0.770 1.00 0.00 H new ATOM 0 HD3 PRO A 63 7.700 -11.486 -0.400 1.00 0.00 H new ATOM 791 N PRO A 64 8.570 -11.830 5.072 1.00 0.00 N ATOM 792 CA PRO A 64 8.302 -11.071 6.307 1.00 0.00 C ATOM 793 C PRO A 64 9.088 -9.763 6.404 1.00 0.00 C ATOM 794 O PRO A 64 8.592 -8.780 6.945 1.00 0.00 O ATOM 795 CB PRO A 64 8.738 -12.031 7.415 1.00 0.00 C ATOM 796 CG PRO A 64 8.602 -13.384 6.815 1.00 0.00 C ATOM 797 CD PRO A 64 8.953 -13.225 5.365 1.00 0.00 C ATOM 0 HA PRO A 64 7.257 -10.765 6.360 1.00 0.00 H new ATOM 0 HB2 PRO A 64 9.764 -11.837 7.726 1.00 0.00 H new ATOM 0 HB3 PRO A 64 8.111 -11.925 8.300 1.00 0.00 H new ATOM 0 HG2 PRO A 64 9.267 -14.097 7.303 1.00 0.00 H new ATOM 0 HG3 PRO A 64 7.587 -13.764 6.932 1.00 0.00 H new ATOM 0 HD2 PRO A 64 10.015 -13.396 5.187 1.00 0.00 H new ATOM 0 HD3 PRO A 64 8.407 -13.931 4.740 1.00 0.00 H new ATOM 805 N ASP A 65 10.310 -9.751 5.889 1.00 0.00 N ATOM 806 CA ASP A 65 11.120 -8.535 5.879 1.00 0.00 C ATOM 807 C ASP A 65 10.681 -7.635 4.737 1.00 0.00 C ATOM 808 O ASP A 65 10.541 -6.421 4.888 1.00 0.00 O ATOM 809 CB ASP A 65 12.610 -8.862 5.712 1.00 0.00 C ATOM 810 CG ASP A 65 13.194 -9.640 6.874 1.00 0.00 C ATOM 811 OD1 ASP A 65 13.024 -10.879 6.917 1.00 0.00 O ATOM 812 OD2 ASP A 65 13.864 -9.024 7.728 1.00 0.00 O ATOM 0 H ASP A 65 10.763 -10.565 5.474 1.00 0.00 H new ATOM 0 HA ASP A 65 10.977 -8.029 6.834 1.00 0.00 H new ATOM 0 HB2 ASP A 65 12.747 -9.436 4.796 1.00 0.00 H new ATOM 0 HB3 ASP A 65 13.166 -7.932 5.592 1.00 0.00 H new ATOM 817 N ARG A 66 10.444 -8.257 3.596 1.00 0.00 N ATOM 818 CA ARG A 66 10.096 -7.540 2.382 1.00 0.00 C ATOM 819 C ARG A 66 8.723 -6.879 2.487 1.00 0.00 C ATOM 820 O ARG A 66 8.512 -5.801 1.935 1.00 0.00 O ATOM 821 CB ARG A 66 10.151 -8.504 1.206 1.00 0.00 C ATOM 822 CG ARG A 66 9.645 -7.942 -0.110 1.00 0.00 C ATOM 823 CD ARG A 66 10.351 -6.646 -0.478 1.00 0.00 C ATOM 824 NE ARG A 66 11.808 -6.750 -0.393 1.00 0.00 N ATOM 825 CZ ARG A 66 12.608 -6.987 -1.438 1.00 0.00 C ATOM 826 NH1 ARG A 66 12.096 -7.291 -2.625 1.00 0.00 N ATOM 827 NH2 ARG A 66 13.922 -6.948 -1.286 1.00 0.00 N ATOM 0 H ARG A 66 10.487 -9.270 3.485 1.00 0.00 H new ATOM 0 HA ARG A 66 10.817 -6.737 2.230 1.00 0.00 H new ATOM 0 HB2 ARG A 66 11.182 -8.831 1.072 1.00 0.00 H new ATOM 0 HB3 ARG A 66 9.566 -9.390 1.454 1.00 0.00 H new ATOM 0 HG2 ARG A 66 9.797 -8.676 -0.901 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.572 -7.765 -0.041 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.070 -6.360 -1.492 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.009 -5.851 0.184 1.00 0.00 H new ATOM 0 HE ARG A 66 12.242 -6.634 0.523 1.00 0.00 H new ATOM 0 HH11 ARG A 66 11.085 -7.345 -2.745 1.00 0.00 H new ATOM 0 HH12 ARG A 66 12.714 -7.470 -3.416 1.00 0.00 H new ATOM 0 HH21 ARG A 66 14.324 -6.737 -0.372 1.00 0.00 H new ATOM 0 HH22 ARG A 66 14.533 -7.129 -2.082 1.00 0.00 H new ATOM 841 N CYS A 67 7.796 -7.515 3.189 1.00 0.00 N ATOM 842 CA CYS A 67 6.470 -6.941 3.365 1.00 0.00 C ATOM 843 C CYS A 67 6.570 -5.615 4.108 1.00 0.00 C ATOM 844 O CYS A 67 5.905 -4.644 3.751 1.00 0.00 O ATOM 845 CB CYS A 67 5.539 -7.916 4.098 1.00 0.00 C ATOM 846 SG CYS A 67 5.961 -8.239 5.827 1.00 0.00 S ATOM 0 H CYS A 67 7.935 -8.419 3.641 1.00 0.00 H new ATOM 0 HA CYS A 67 6.039 -6.756 2.381 1.00 0.00 H new ATOM 0 HB2 CYS A 67 4.523 -7.523 4.057 1.00 0.00 H new ATOM 0 HB3 CYS A 67 5.536 -8.864 3.559 1.00 0.00 H new ATOM 0 HG CYS A 67 7.243 -8.101 5.994 1.00 0.00 H new ATOM 852 N GLU A 68 7.436 -5.566 5.113 1.00 0.00 N ATOM 853 CA GLU A 68 7.652 -4.342 5.872 1.00 0.00 C ATOM 854 C GLU A 68 8.335 -3.291 5.002 1.00 0.00 C ATOM 855 O GLU A 68 8.073 -2.093 5.138 1.00 0.00 O ATOM 856 CB GLU A 68 8.491 -4.614 7.120 1.00 0.00 C ATOM 857 CG GLU A 68 7.956 -5.746 7.981 1.00 0.00 C ATOM 858 CD GLU A 68 8.506 -5.714 9.390 1.00 0.00 C ATOM 859 OE1 GLU A 68 9.742 -5.711 9.553 1.00 0.00 O ATOM 860 OE2 GLU A 68 7.700 -5.681 10.346 1.00 0.00 O ATOM 0 H GLU A 68 7.999 -6.359 5.420 1.00 0.00 H new ATOM 0 HA GLU A 68 6.679 -3.964 6.187 1.00 0.00 H new ATOM 0 HB2 GLU A 68 9.511 -4.851 6.817 1.00 0.00 H new ATOM 0 HB3 GLU A 68 8.540 -3.705 7.720 1.00 0.00 H new ATOM 0 HG2 GLU A 68 6.868 -5.687 8.018 1.00 0.00 H new ATOM 0 HG3 GLU A 68 8.208 -6.700 7.518 1.00 0.00 H new ATOM 867 N HIS A 69 9.207 -3.743 4.105 1.00 0.00 N ATOM 868 CA HIS A 69 9.843 -2.848 3.142 1.00 0.00 C ATOM 869 C HIS A 69 8.785 -2.253 2.223 1.00 0.00 C ATOM 870 O HIS A 69 8.787 -1.055 1.951 1.00 0.00 O ATOM 871 CB HIS A 69 10.892 -3.601 2.310 1.00 0.00 C ATOM 872 CG HIS A 69 11.700 -2.723 1.393 1.00 0.00 C ATOM 873 ND1 HIS A 69 13.046 -2.492 1.567 1.00 0.00 N ATOM 874 CD2 HIS A 69 11.348 -2.039 0.275 1.00 0.00 C ATOM 875 CE1 HIS A 69 13.486 -1.706 0.598 1.00 0.00 C ATOM 876 NE2 HIS A 69 12.474 -1.418 -0.199 1.00 0.00 N ATOM 0 H HIS A 69 9.489 -4.720 4.025 1.00 0.00 H new ATOM 0 HA HIS A 69 10.345 -2.049 3.687 1.00 0.00 H new ATOM 0 HB2 HIS A 69 11.570 -4.122 2.986 1.00 0.00 H new ATOM 0 HB3 HIS A 69 10.388 -4.363 1.715 1.00 0.00 H new ATOM 0 HD2 HIS A 69 10.361 -1.993 -0.161 1.00 0.00 H new ATOM 0 HE1 HIS A 69 14.502 -1.359 0.479 1.00 0.00 H new ATOM 0 HE2 HIS A 69 12.522 -0.830 -1.031 1.00 0.00 H new ATOM 885 N ALA A 70 7.882 -3.104 1.753 1.00 0.00 N ATOM 886 CA ALA A 70 6.788 -2.675 0.893 1.00 0.00 C ATOM 887 C ALA A 70 5.863 -1.722 1.643 1.00 0.00 C ATOM 888 O ALA A 70 5.348 -0.758 1.072 1.00 0.00 O ATOM 889 CB ALA A 70 6.023 -3.886 0.384 1.00 0.00 C ATOM 0 H ALA A 70 7.887 -4.104 1.956 1.00 0.00 H new ATOM 0 HA ALA A 70 7.199 -2.141 0.036 1.00 0.00 H new ATOM 0 HB1 ALA A 70 5.206 -3.557 -0.258 1.00 0.00 H new ATOM 0 HB2 ALA A 70 6.695 -4.529 -0.184 1.00 0.00 H new ATOM 0 HB3 ALA A 70 5.618 -4.442 1.229 1.00 0.00 H new ATOM 895 N ALA A 71 5.679 -1.990 2.933 1.00 0.00 N ATOM 896 CA ALA A 71 4.902 -1.123 3.797 1.00 0.00 C ATOM 897 C ALA A 71 5.554 0.244 3.873 1.00 0.00 C ATOM 898 O ALA A 71 4.877 1.270 3.890 1.00 0.00 O ATOM 899 CB ALA A 71 4.778 -1.720 5.191 1.00 0.00 C ATOM 0 H ALA A 71 6.064 -2.810 3.401 1.00 0.00 H new ATOM 0 HA ALA A 71 3.901 -1.022 3.378 1.00 0.00 H new ATOM 0 HB1 ALA A 71 4.191 -1.052 5.822 1.00 0.00 H new ATOM 0 HB2 ALA A 71 4.283 -2.689 5.129 1.00 0.00 H new ATOM 0 HB3 ALA A 71 5.771 -1.847 5.622 1.00 0.00 H new ATOM 905 N ARG A 72 6.884 0.248 3.902 1.00 0.00 N ATOM 906 CA ARG A 72 7.634 1.486 3.957 1.00 0.00 C ATOM 907 C ARG A 72 7.516 2.241 2.639 1.00 0.00 C ATOM 908 O ARG A 72 7.466 3.463 2.628 1.00 0.00 O ATOM 909 CB ARG A 72 9.110 1.238 4.279 1.00 0.00 C ATOM 910 CG ARG A 72 9.885 2.530 4.470 1.00 0.00 C ATOM 911 CD ARG A 72 11.362 2.291 4.708 1.00 0.00 C ATOM 912 NE ARG A 72 12.094 3.553 4.763 1.00 0.00 N ATOM 913 CZ ARG A 72 13.419 3.657 4.689 1.00 0.00 C ATOM 914 NH1 ARG A 72 14.176 2.569 4.615 1.00 0.00 N ATOM 915 NH2 ARG A 72 13.991 4.855 4.699 1.00 0.00 N ATOM 0 H ARG A 72 7.458 -0.595 3.888 1.00 0.00 H new ATOM 0 HA ARG A 72 7.207 2.089 4.759 1.00 0.00 H new ATOM 0 HB2 ARG A 72 9.185 0.635 5.184 1.00 0.00 H new ATOM 0 HB3 ARG A 72 9.563 0.661 3.473 1.00 0.00 H new ATOM 0 HG2 ARG A 72 9.759 3.159 3.589 1.00 0.00 H new ATOM 0 HG3 ARG A 72 9.468 3.078 5.315 1.00 0.00 H new ATOM 0 HD2 ARG A 72 11.500 1.745 5.642 1.00 0.00 H new ATOM 0 HD3 ARG A 72 11.766 1.667 3.911 1.00 0.00 H new ATOM 0 HE ARG A 72 11.554 4.412 4.865 1.00 0.00 H new ATOM 0 HH11 ARG A 72 13.743 1.645 4.615 1.00 0.00 H new ATOM 0 HH12 ARG A 72 15.191 2.657 4.559 1.00 0.00 H new ATOM 0 HH21 ARG A 72 13.415 5.695 4.763 1.00 0.00 H new ATOM 0 HH22 ARG A 72 15.006 4.936 4.642 1.00 0.00 H new ATOM 929 N ILE A 73 7.472 1.504 1.530 1.00 0.00 N ATOM 930 CA ILE A 73 7.293 2.113 0.215 1.00 0.00 C ATOM 931 C ILE A 73 5.964 2.862 0.169 1.00 0.00 C ATOM 932 O ILE A 73 5.901 4.028 -0.225 1.00 0.00 O ATOM 933 CB ILE A 73 7.328 1.054 -0.914 1.00 0.00 C ATOM 934 CG1 ILE A 73 8.644 0.275 -0.892 1.00 0.00 C ATOM 935 CG2 ILE A 73 7.135 1.709 -2.272 1.00 0.00 C ATOM 936 CD1 ILE A 73 8.724 -0.820 -1.940 1.00 0.00 C ATOM 0 H ILE A 73 7.558 0.488 1.517 1.00 0.00 H new ATOM 0 HA ILE A 73 8.118 2.807 0.054 1.00 0.00 H new ATOM 0 HB ILE A 73 6.509 0.356 -0.741 1.00 0.00 H new ATOM 0 HG12 ILE A 73 9.470 0.970 -1.042 1.00 0.00 H new ATOM 0 HG13 ILE A 73 8.777 -0.169 0.095 1.00 0.00 H new ATOM 0 HG21 ILE A 73 7.163 0.947 -3.051 1.00 0.00 H new ATOM 0 HG22 ILE A 73 6.171 2.218 -2.297 1.00 0.00 H new ATOM 0 HG23 ILE A 73 7.932 2.433 -2.444 1.00 0.00 H new ATOM 0 HD11 ILE A 73 9.685 -1.328 -1.863 1.00 0.00 H new ATOM 0 HD12 ILE A 73 7.920 -1.538 -1.778 1.00 0.00 H new ATOM 0 HD13 ILE A 73 8.624 -0.381 -2.933 1.00 0.00 H new ATOM 948 N ILE A 74 4.908 2.187 0.603 1.00 0.00 N ATOM 949 CA ILE A 74 3.582 2.790 0.658 1.00 0.00 C ATOM 950 C ILE A 74 3.554 3.951 1.655 1.00 0.00 C ATOM 951 O ILE A 74 2.967 5.001 1.389 1.00 0.00 O ATOM 952 CB ILE A 74 2.509 1.743 1.047 1.00 0.00 C ATOM 953 CG1 ILE A 74 2.469 0.614 0.018 1.00 0.00 C ATOM 954 CG2 ILE A 74 1.134 2.393 1.176 1.00 0.00 C ATOM 955 CD1 ILE A 74 1.616 -0.560 0.447 1.00 0.00 C ATOM 0 H ILE A 74 4.944 1.219 0.923 1.00 0.00 H new ATOM 0 HA ILE A 74 3.353 3.171 -0.337 1.00 0.00 H new ATOM 0 HB ILE A 74 2.779 1.324 2.016 1.00 0.00 H new ATOM 0 HG12 ILE A 74 2.088 1.005 -0.925 1.00 0.00 H new ATOM 0 HG13 ILE A 74 3.485 0.266 -0.169 1.00 0.00 H new ATOM 0 HG21 ILE A 74 0.398 1.637 1.450 1.00 0.00 H new ATOM 0 HG22 ILE A 74 1.167 3.163 1.946 1.00 0.00 H new ATOM 0 HG23 ILE A 74 0.854 2.844 0.224 1.00 0.00 H new ATOM 0 HD11 ILE A 74 1.632 -1.325 -0.330 1.00 0.00 H new ATOM 0 HD12 ILE A 74 2.010 -0.976 1.374 1.00 0.00 H new ATOM 0 HD13 ILE A 74 0.591 -0.226 0.606 1.00 0.00 H new ATOM 967 N ASN A 75 4.210 3.766 2.793 1.00 0.00 N ATOM 968 CA ASN A 75 4.224 4.776 3.848 1.00 0.00 C ATOM 969 C ASN A 75 4.994 6.017 3.405 1.00 0.00 C ATOM 970 O ASN A 75 4.615 7.141 3.724 1.00 0.00 O ATOM 971 CB ASN A 75 4.857 4.200 5.111 1.00 0.00 C ATOM 972 CG ASN A 75 4.491 4.979 6.362 1.00 0.00 C ATOM 973 OD1 ASN A 75 5.182 5.921 6.749 1.00 0.00 O ATOM 974 ND2 ASN A 75 3.401 4.586 7.003 1.00 0.00 N ATOM 0 H ASN A 75 4.742 2.923 3.011 1.00 0.00 H new ATOM 0 HA ASN A 75 3.194 5.066 4.057 1.00 0.00 H new ATOM 0 HB2 ASN A 75 4.542 3.163 5.229 1.00 0.00 H new ATOM 0 HB3 ASN A 75 5.941 4.193 4.997 1.00 0.00 H new ATOM 0 HD21 ASN A 75 3.106 5.069 7.851 1.00 0.00 H new ATOM 0 HD22 ASN A 75 2.856 3.800 6.648 1.00 0.00 H new ATOM 981 N ASP A 76 6.075 5.798 2.670 1.00 0.00 N ATOM 982 CA ASP A 76 6.891 6.888 2.131 1.00 0.00 C ATOM 983 C ASP A 76 6.052 7.756 1.197 1.00 0.00 C ATOM 984 O ASP A 76 6.201 8.978 1.149 1.00 0.00 O ATOM 985 CB ASP A 76 8.104 6.327 1.380 1.00 0.00 C ATOM 986 CG ASP A 76 9.066 7.403 0.899 1.00 0.00 C ATOM 987 OD1 ASP A 76 8.850 7.954 -0.200 1.00 0.00 O ATOM 988 OD2 ASP A 76 10.058 7.681 1.609 1.00 0.00 O ATOM 0 H ASP A 76 6.414 4.867 2.429 1.00 0.00 H new ATOM 0 HA ASP A 76 7.248 7.500 2.960 1.00 0.00 H new ATOM 0 HB2 ASP A 76 8.639 5.637 2.032 1.00 0.00 H new ATOM 0 HB3 ASP A 76 7.757 5.751 0.523 1.00 0.00 H new ATOM 993 N LEU A 77 5.159 7.114 0.463 1.00 0.00 N ATOM 994 CA LEU A 77 4.217 7.822 -0.386 1.00 0.00 C ATOM 995 C LEU A 77 3.242 8.622 0.481 1.00 0.00 C ATOM 996 O LEU A 77 2.963 9.791 0.209 1.00 0.00 O ATOM 997 CB LEU A 77 3.470 6.817 -1.279 1.00 0.00 C ATOM 998 CG LEU A 77 2.521 7.413 -2.327 1.00 0.00 C ATOM 999 CD1 LEU A 77 2.332 6.434 -3.472 1.00 0.00 C ATOM 1000 CD2 LEU A 77 1.168 7.746 -1.713 1.00 0.00 C ATOM 0 H LEU A 77 5.067 6.098 0.438 1.00 0.00 H new ATOM 0 HA LEU A 77 4.752 8.520 -1.030 1.00 0.00 H new ATOM 0 HB2 LEU A 77 4.208 6.204 -1.796 1.00 0.00 H new ATOM 0 HB3 LEU A 77 2.895 6.150 -0.637 1.00 0.00 H new ATOM 0 HG LEU A 77 2.967 8.334 -2.703 1.00 0.00 H new ATOM 0 HD11 LEU A 77 1.657 6.865 -4.211 1.00 0.00 H new ATOM 0 HD12 LEU A 77 3.296 6.228 -3.937 1.00 0.00 H new ATOM 0 HD13 LEU A 77 1.907 5.506 -3.090 1.00 0.00 H new ATOM 0 HD21 LEU A 77 0.515 8.167 -2.478 1.00 0.00 H new ATOM 0 HD22 LEU A 77 0.718 6.839 -1.311 1.00 0.00 H new ATOM 0 HD23 LEU A 77 1.301 8.471 -0.910 1.00 0.00 H new ATOM 1012 N LEU A 78 2.752 7.989 1.542 1.00 0.00 N ATOM 1013 CA LEU A 78 1.769 8.608 2.425 1.00 0.00 C ATOM 1014 C LEU A 78 2.366 9.781 3.199 1.00 0.00 C ATOM 1015 O LEU A 78 1.711 10.810 3.370 1.00 0.00 O ATOM 1016 CB LEU A 78 1.200 7.578 3.405 1.00 0.00 C ATOM 1017 CG LEU A 78 0.507 6.374 2.762 1.00 0.00 C ATOM 1018 CD1 LEU A 78 -0.044 5.444 3.831 1.00 0.00 C ATOM 1019 CD2 LEU A 78 -0.606 6.829 1.831 1.00 0.00 C ATOM 0 H LEU A 78 3.021 7.043 1.812 1.00 0.00 H new ATOM 0 HA LEU A 78 0.964 8.989 1.796 1.00 0.00 H new ATOM 0 HB2 LEU A 78 2.011 7.215 4.036 1.00 0.00 H new ATOM 0 HB3 LEU A 78 0.487 8.079 4.060 1.00 0.00 H new ATOM 0 HG LEU A 78 1.245 5.829 2.174 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -0.533 4.594 3.356 1.00 0.00 H new ATOM 0 HD12 LEU A 78 0.772 5.088 4.460 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -0.767 5.982 4.444 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -1.086 5.958 1.384 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -1.343 7.399 2.397 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -0.188 7.457 1.044 1.00 0.00 H new