USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 469 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 34 CYS SG : rot 172:sc= -2.92! USER MOD Set 1.2: A 37 CYS SG : rot -66:sc= -1.45 USER MOD Set 1.3: A 55 CYS SG : rot 124:sc= -2.77! USER MOD Set 1.4: A 58 HIS : no HD1:sc= -1.58 K(o=-8.7,f=-10) USER MOD Set 2.1: A 8 CYS SG : rot -168:sc= -4.73! USER MOD Set 2.2: A 11 CYS SG : rot -106:sc= -0.209 USER MOD Set 2.3: A 28 HIS : no HE2:sc= -5.07 K(o=-9.6,f=-13!) USER MOD Set 2.4: A 31 HIS : no HD1:sc= 0.37 K(o=-9.6,f=-12) USER MOD Single : A 21 ASN : amide:sc= -2.27! K(o=-2.3!,f=-0.034) USER MOD Single : A 23 MET CE :methyl -172:sc= -0.247 (180deg=-0.457) USER MOD Single : A 25 LYS NZ :NH3+ 153:sc= -0.257 (180deg=-1.38!) USER MOD Single : A 26 GLN : amide:sc= -7.72! K(o=-7.7!,f=-1.9) USER MOD Single : A 36 LYS NZ :NH3+ -147:sc= -0.298 (180deg=-1.9!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 HIS : no HD1:sc= -3.23! C(o=-3.2!,f=-6.2!) USER MOD Single : A 46 HIS : no HD1:sc= -0.443 K(o=-0.44,f=-1.2) USER MOD Single : A 47 TYR OH : rot 180:sc= -0.352 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -1.79 K(o=-1.8,f=-7!) USER MOD Single : A 61 GLN : amide:sc= -2.91! K(o=-2.9!,f=-0.55) USER MOD ----------------------------------------------------------------- ATOM 45 N VAL A 5 3.124 18.655 2.296 1.00 0.00 N ATOM 46 CA VAL A 5 1.983 17.804 2.744 1.00 0.00 C ATOM 47 C VAL A 5 1.693 16.721 1.690 1.00 0.00 C ATOM 48 O VAL A 5 1.371 17.030 0.561 1.00 0.00 O ATOM 49 CB VAL A 5 0.734 18.676 2.947 1.00 0.00 C ATOM 50 CG1 VAL A 5 -0.519 17.873 2.618 1.00 0.00 C ATOM 51 CG2 VAL A 5 0.639 19.118 4.409 1.00 0.00 C ATOM 0 HA VAL A 5 2.245 17.324 3.687 1.00 0.00 H new ATOM 0 HB VAL A 5 0.811 19.544 2.292 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -1.400 18.498 2.764 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.477 17.542 1.580 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.577 17.004 3.274 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -0.249 19.736 4.545 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.572 18.240 5.051 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.526 19.694 4.673 1.00 0.00 H new ATOM 61 N PRO A 6 1.805 15.479 2.097 1.00 0.00 N ATOM 62 CA PRO A 6 1.551 14.332 1.218 1.00 0.00 C ATOM 63 C PRO A 6 0.061 14.105 1.096 1.00 0.00 C ATOM 64 O PRO A 6 -0.722 14.605 1.876 1.00 0.00 O ATOM 65 CB PRO A 6 2.203 13.143 1.933 1.00 0.00 C ATOM 66 CG PRO A 6 2.590 13.622 3.353 1.00 0.00 C ATOM 67 CD PRO A 6 2.208 15.103 3.460 1.00 0.00 C ATOM 0 HA PRO A 6 1.946 14.479 0.213 1.00 0.00 H new ATOM 0 HB2 PRO A 6 1.514 12.300 1.985 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.083 12.802 1.388 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.069 13.036 4.110 1.00 0.00 H new ATOM 0 HG3 PRO A 6 3.658 13.488 3.525 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.395 15.253 4.170 1.00 0.00 H new ATOM 0 HD3 PRO A 6 3.048 15.705 3.806 1.00 0.00 H new ATOM 75 N ILE A 7 -0.334 13.346 0.124 1.00 0.00 N ATOM 76 CA ILE A 7 -1.776 13.071 -0.053 1.00 0.00 C ATOM 77 C ILE A 7 -1.979 11.588 -0.316 1.00 0.00 C ATOM 78 O ILE A 7 -1.461 11.024 -1.259 1.00 0.00 O ATOM 79 CB ILE A 7 -2.316 13.914 -1.199 1.00 0.00 C ATOM 80 CG1 ILE A 7 -2.491 15.338 -0.676 1.00 0.00 C ATOM 81 CG2 ILE A 7 -3.666 13.353 -1.643 1.00 0.00 C ATOM 82 CD1 ILE A 7 -2.881 16.289 -1.803 1.00 0.00 C ATOM 0 H ILE A 7 0.281 12.903 -0.558 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.322 13.336 0.852 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.636 13.902 -2.050 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.257 15.353 0.099 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.563 15.676 -0.214 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -4.057 13.954 -2.464 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.540 12.322 -1.975 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.365 13.382 -0.807 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.000 17.297 -1.404 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.101 16.290 -2.565 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.821 15.961 -2.247 1.00 0.00 H new ATOM 94 N CYS A 8 -2.716 10.956 0.544 1.00 0.00 N ATOM 95 CA CYS A 8 -2.955 9.505 0.405 1.00 0.00 C ATOM 96 C CYS A 8 -3.602 9.215 -0.942 1.00 0.00 C ATOM 97 O CYS A 8 -4.714 9.619 -1.217 1.00 0.00 O ATOM 98 CB CYS A 8 -3.856 9.030 1.545 1.00 0.00 C ATOM 99 SG CYS A 8 -4.310 7.297 1.291 1.00 0.00 S ATOM 0 H CYS A 8 -3.168 11.391 1.348 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.007 8.970 0.455 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.341 9.144 2.499 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.753 9.647 1.592 1.00 0.00 H new ATOM 0 HG CYS A 8 -5.272 6.977 2.105 1.00 0.00 H new ATOM 104 N GLY A 9 -2.900 8.517 -1.784 1.00 0.00 N ATOM 105 CA GLY A 9 -3.450 8.191 -3.123 1.00 0.00 C ATOM 106 C GLY A 9 -4.725 7.374 -2.954 1.00 0.00 C ATOM 107 O GLY A 9 -5.400 7.045 -3.909 1.00 0.00 O ATOM 0 H GLY A 9 -1.964 8.156 -1.601 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.661 9.106 -3.676 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.718 7.629 -3.703 1.00 0.00 H new ATOM 111 N ALA A 10 -5.056 7.035 -1.739 1.00 0.00 N ATOM 112 CA ALA A 10 -6.284 6.230 -1.498 1.00 0.00 C ATOM 113 C ALA A 10 -7.493 7.159 -1.426 1.00 0.00 C ATOM 114 O ALA A 10 -8.426 7.044 -2.197 1.00 0.00 O ATOM 115 CB ALA A 10 -6.136 5.465 -0.179 1.00 0.00 C ATOM 0 H ALA A 10 -4.528 7.281 -0.902 1.00 0.00 H new ATOM 0 HA ALA A 10 -6.426 5.520 -2.313 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.034 4.874 0.001 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.272 4.804 -0.237 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.997 6.173 0.638 1.00 0.00 H new ATOM 121 N CYS A 11 -7.481 8.078 -0.505 1.00 0.00 N ATOM 122 CA CYS A 11 -8.626 9.023 -0.373 1.00 0.00 C ATOM 123 C CYS A 11 -8.260 10.353 -1.032 1.00 0.00 C ATOM 124 O CYS A 11 -9.040 11.283 -1.045 1.00 0.00 O ATOM 125 CB CYS A 11 -8.925 9.252 1.112 1.00 0.00 C ATOM 126 SG CYS A 11 -7.373 9.285 2.041 1.00 0.00 S ATOM 0 H CYS A 11 -6.725 8.218 0.166 1.00 0.00 H new ATOM 0 HA CYS A 11 -9.507 8.605 -0.861 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.461 10.192 1.245 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.571 8.460 1.490 1.00 0.00 H new ATOM 0 HG CYS A 11 -7.252 8.185 2.723 1.00 0.00 H new ATOM 131 N ARG A 12 -7.074 10.456 -1.573 1.00 0.00 N ATOM 132 CA ARG A 12 -6.656 11.727 -2.220 1.00 0.00 C ATOM 133 C ARG A 12 -6.797 12.862 -1.209 1.00 0.00 C ATOM 134 O ARG A 12 -7.191 13.962 -1.543 1.00 0.00 O ATOM 135 CB ARG A 12 -7.539 12.009 -3.440 1.00 0.00 C ATOM 136 CG ARG A 12 -7.161 11.060 -4.582 1.00 0.00 C ATOM 137 CD ARG A 12 -5.752 11.391 -5.099 1.00 0.00 C ATOM 138 NE ARG A 12 -5.740 11.366 -6.596 1.00 0.00 N ATOM 139 CZ ARG A 12 -6.328 10.404 -7.259 1.00 0.00 C ATOM 140 NH1 ARG A 12 -6.864 9.396 -6.627 1.00 0.00 N ATOM 141 NH2 ARG A 12 -6.354 10.439 -8.563 1.00 0.00 N ATOM 0 H ARG A 12 -6.378 9.711 -1.593 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.620 11.648 -2.549 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -8.589 11.879 -3.179 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.416 13.044 -3.759 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -7.196 10.028 -4.234 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -7.884 11.148 -5.393 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.445 12.374 -4.740 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.033 10.670 -4.709 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.266 12.111 -7.107 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.826 9.354 -5.609 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.321 8.650 -7.151 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.917 11.214 -9.061 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.811 9.691 -9.084 1.00 0.00 H new ATOM 155 N ARG A 13 -6.464 12.601 0.028 1.00 0.00 N ATOM 156 CA ARG A 13 -6.559 13.657 1.076 1.00 0.00 C ATOM 157 C ARG A 13 -5.154 13.910 1.623 1.00 0.00 C ATOM 158 O ARG A 13 -4.343 13.007 1.643 1.00 0.00 O ATOM 159 CB ARG A 13 -7.470 13.180 2.212 1.00 0.00 C ATOM 160 CG ARG A 13 -8.931 13.188 1.750 1.00 0.00 C ATOM 161 CD ARG A 13 -9.373 14.616 1.402 1.00 0.00 C ATOM 162 NE ARG A 13 -9.207 14.845 -0.061 1.00 0.00 N ATOM 163 CZ ARG A 13 -9.787 15.864 -0.632 1.00 0.00 C ATOM 164 NH1 ARG A 13 -10.513 16.684 0.079 1.00 0.00 N ATOM 165 NH2 ARG A 13 -9.643 16.064 -1.913 1.00 0.00 N ATOM 0 H ARG A 13 -6.129 11.696 0.358 1.00 0.00 H new ATOM 0 HA ARG A 13 -6.974 14.571 0.652 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.183 12.175 2.522 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -7.351 13.827 3.081 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.048 12.542 0.880 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.570 12.784 2.535 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.414 14.766 1.689 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -8.781 15.338 1.963 1.00 0.00 H new ATOM 0 HE ARG A 13 -8.640 14.205 -0.616 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -10.626 16.527 1.081 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -10.967 17.481 -0.367 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -9.076 15.423 -2.469 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -10.097 16.861 -2.359 1.00 0.00 H new ATOM 179 N PRO A 14 -4.888 15.123 2.042 1.00 0.00 N ATOM 180 CA PRO A 14 -3.562 15.475 2.570 1.00 0.00 C ATOM 181 C PRO A 14 -3.209 14.600 3.770 1.00 0.00 C ATOM 182 O PRO A 14 -3.822 14.681 4.816 1.00 0.00 O ATOM 183 CB PRO A 14 -3.671 16.955 2.958 1.00 0.00 C ATOM 184 CG PRO A 14 -5.081 17.445 2.558 1.00 0.00 C ATOM 185 CD PRO A 14 -5.866 16.229 2.034 1.00 0.00 C ATOM 0 HA PRO A 14 -2.767 15.312 1.842 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.512 17.082 4.029 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.905 17.541 2.450 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.589 17.889 3.414 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -5.015 18.217 1.791 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -6.722 16.006 2.670 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.253 16.409 1.031 1.00 0.00 H new ATOM 193 N ILE A 15 -2.212 13.766 3.627 1.00 0.00 N ATOM 194 CA ILE A 15 -1.815 12.895 4.771 1.00 0.00 C ATOM 195 C ILE A 15 -1.215 13.782 5.862 1.00 0.00 C ATOM 196 O ILE A 15 -0.803 14.895 5.601 1.00 0.00 O ATOM 197 CB ILE A 15 -0.801 11.839 4.313 1.00 0.00 C ATOM 198 CG1 ILE A 15 -1.470 10.888 3.314 1.00 0.00 C ATOM 199 CG2 ILE A 15 -0.326 11.031 5.524 1.00 0.00 C ATOM 200 CD1 ILE A 15 -0.437 10.401 2.291 1.00 0.00 C ATOM 0 H ILE A 15 -1.661 13.651 2.776 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.686 12.369 5.160 1.00 0.00 H new ATOM 0 HB ILE A 15 0.048 12.334 3.841 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.903 10.038 3.841 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.288 11.397 2.805 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.395 10.280 5.200 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.145 11.699 6.245 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.179 10.538 5.990 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.917 9.725 1.583 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.025 11.256 1.755 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.366 9.875 2.807 1.00 0.00 H new ATOM 212 N GLU A 16 -1.177 13.323 7.082 1.00 0.00 N ATOM 213 CA GLU A 16 -0.617 14.188 8.164 1.00 0.00 C ATOM 214 C GLU A 16 -0.406 13.372 9.438 1.00 0.00 C ATOM 215 O GLU A 16 -1.082 13.556 10.432 1.00 0.00 O ATOM 216 CB GLU A 16 -1.587 15.339 8.447 1.00 0.00 C ATOM 217 CG GLU A 16 -3.026 14.822 8.392 1.00 0.00 C ATOM 218 CD GLU A 16 -3.960 15.834 9.057 1.00 0.00 C ATOM 219 OE1 GLU A 16 -4.017 16.957 8.583 1.00 0.00 O ATOM 220 OE2 GLU A 16 -4.602 15.470 10.029 1.00 0.00 O ATOM 0 H GLU A 16 -1.503 12.402 7.376 1.00 0.00 H new ATOM 0 HA GLU A 16 0.344 14.587 7.839 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.381 15.769 9.427 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.447 16.134 7.715 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.326 14.661 7.357 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.097 13.859 8.898 1.00 0.00 H new ATOM 227 N GLY A 17 0.534 12.480 9.411 1.00 0.00 N ATOM 228 CA GLY A 17 0.823 11.640 10.607 1.00 0.00 C ATOM 229 C GLY A 17 1.795 10.549 10.189 1.00 0.00 C ATOM 230 O GLY A 17 2.919 10.481 10.646 1.00 0.00 O ATOM 0 H GLY A 17 1.126 12.291 8.602 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.251 12.247 11.405 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.096 11.203 10.997 1.00 0.00 H new ATOM 234 N ARG A 18 1.365 9.712 9.298 1.00 0.00 N ATOM 235 CA ARG A 18 2.238 8.624 8.790 1.00 0.00 C ATOM 236 C ARG A 18 2.007 8.511 7.282 1.00 0.00 C ATOM 237 O ARG A 18 0.887 8.584 6.817 1.00 0.00 O ATOM 238 CB ARG A 18 1.871 7.305 9.484 1.00 0.00 C ATOM 239 CG ARG A 18 3.128 6.657 10.083 1.00 0.00 C ATOM 240 CD ARG A 18 4.212 6.511 9.004 1.00 0.00 C ATOM 241 NE ARG A 18 4.842 5.165 9.116 1.00 0.00 N ATOM 242 CZ ARG A 18 5.572 4.703 8.138 1.00 0.00 C ATOM 243 NH1 ARG A 18 5.752 5.421 7.063 1.00 0.00 N ATOM 244 NH2 ARG A 18 6.124 3.524 8.236 1.00 0.00 N ATOM 0 H ARG A 18 0.430 9.734 8.892 1.00 0.00 H new ATOM 0 HA ARG A 18 3.287 8.839 8.995 1.00 0.00 H new ATOM 0 HB2 ARG A 18 1.138 7.490 10.269 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.407 6.625 8.769 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.503 7.265 10.906 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.881 5.679 10.496 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.775 6.639 8.014 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.966 7.289 9.123 1.00 0.00 H new ATOM 0 HE ARG A 18 4.703 4.605 9.957 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.322 6.343 6.988 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.323 5.060 6.298 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.985 2.964 9.077 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.695 3.163 7.472 1.00 0.00 H new ATOM 258 N VAL A 19 3.048 8.355 6.511 1.00 0.00 N ATOM 259 CA VAL A 19 2.867 8.265 5.031 1.00 0.00 C ATOM 260 C VAL A 19 3.525 7.001 4.492 1.00 0.00 C ATOM 261 O VAL A 19 4.500 6.512 5.027 1.00 0.00 O ATOM 262 CB VAL A 19 3.516 9.479 4.358 1.00 0.00 C ATOM 263 CG1 VAL A 19 3.252 9.440 2.844 1.00 0.00 C ATOM 264 CG2 VAL A 19 2.926 10.768 4.935 1.00 0.00 C ATOM 0 H VAL A 19 4.012 8.286 6.838 1.00 0.00 H new ATOM 0 HA VAL A 19 1.799 8.240 4.815 1.00 0.00 H new ATOM 0 HB VAL A 19 4.590 9.452 4.543 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.716 10.306 2.371 1.00 0.00 H new ATOM 0 HG12 VAL A 19 3.675 8.527 2.424 1.00 0.00 H new ATOM 0 HG13 VAL A 19 2.178 9.459 2.661 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.391 11.628 4.453 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.851 10.788 4.756 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.116 10.807 6.008 1.00 0.00 H new ATOM 274 N VAL A 20 3.009 6.493 3.408 1.00 0.00 N ATOM 275 CA VAL A 20 3.598 5.283 2.778 1.00 0.00 C ATOM 276 C VAL A 20 3.939 5.646 1.342 1.00 0.00 C ATOM 277 O VAL A 20 3.075 5.970 0.558 1.00 0.00 O ATOM 278 CB VAL A 20 2.588 4.134 2.797 1.00 0.00 C ATOM 279 CG1 VAL A 20 2.969 3.090 1.741 1.00 0.00 C ATOM 280 CG2 VAL A 20 2.589 3.488 4.180 1.00 0.00 C ATOM 0 H VAL A 20 2.193 6.871 2.927 1.00 0.00 H new ATOM 0 HA VAL A 20 4.487 4.960 3.321 1.00 0.00 H new ATOM 0 HB VAL A 20 1.594 4.520 2.573 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.247 2.274 1.759 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.969 3.553 0.754 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.963 2.699 1.958 1.00 0.00 H new ATOM 0 HG21 VAL A 20 1.871 2.668 4.199 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.585 3.103 4.401 1.00 0.00 H new ATOM 0 HG23 VAL A 20 2.312 4.230 4.929 1.00 0.00 H new ATOM 290 N ASN A 21 5.188 5.620 0.990 1.00 0.00 N ATOM 291 CA ASN A 21 5.559 5.991 -0.399 1.00 0.00 C ATOM 292 C ASN A 21 5.513 4.755 -1.291 1.00 0.00 C ATOM 293 O ASN A 21 6.379 3.905 -1.244 1.00 0.00 O ATOM 294 CB ASN A 21 6.965 6.582 -0.405 1.00 0.00 C ATOM 295 CG ASN A 21 6.935 7.980 0.212 1.00 0.00 C ATOM 296 OD1 ASN A 21 7.920 8.690 0.186 1.00 0.00 O ATOM 297 ND2 ASN A 21 5.836 8.410 0.773 1.00 0.00 N ATOM 0 H ASN A 21 5.965 5.360 1.598 1.00 0.00 H new ATOM 0 HA ASN A 21 4.854 6.730 -0.780 1.00 0.00 H new ATOM 0 HB2 ASN A 21 7.643 5.940 0.157 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.345 6.632 -1.425 1.00 0.00 H new ATOM 0 HD21 ASN A 21 5.806 9.341 1.188 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.008 7.815 0.795 1.00 0.00 H new ATOM 304 N ALA A 22 4.505 4.655 -2.111 1.00 0.00 N ATOM 305 CA ALA A 22 4.389 3.484 -3.020 1.00 0.00 C ATOM 306 C ALA A 22 3.788 3.957 -4.340 1.00 0.00 C ATOM 307 O ALA A 22 3.182 5.007 -4.408 1.00 0.00 O ATOM 308 CB ALA A 22 3.476 2.435 -2.385 1.00 0.00 C ATOM 0 H ALA A 22 3.752 5.339 -2.190 1.00 0.00 H new ATOM 0 HA ALA A 22 5.370 3.042 -3.193 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.390 1.576 -3.051 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.897 2.115 -1.432 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.488 2.865 -2.219 1.00 0.00 H new ATOM 314 N MET A 23 3.956 3.209 -5.394 1.00 0.00 N ATOM 315 CA MET A 23 3.393 3.651 -6.696 1.00 0.00 C ATOM 316 C MET A 23 3.977 5.014 -7.012 1.00 0.00 C ATOM 317 O MET A 23 3.497 5.744 -7.855 1.00 0.00 O ATOM 318 CB MET A 23 1.875 3.768 -6.583 1.00 0.00 C ATOM 319 CG MET A 23 1.323 2.551 -5.841 1.00 0.00 C ATOM 320 SD MET A 23 1.763 1.058 -6.761 1.00 0.00 S ATOM 321 CE MET A 23 1.499 -0.124 -5.422 1.00 0.00 C ATOM 0 H MET A 23 4.454 2.319 -5.410 1.00 0.00 H new ATOM 0 HA MET A 23 3.636 2.934 -7.480 1.00 0.00 H new ATOM 0 HB2 MET A 23 1.609 4.682 -6.052 1.00 0.00 H new ATOM 0 HB3 MET A 23 1.430 3.834 -7.576 1.00 0.00 H new ATOM 0 HG2 MET A 23 1.732 2.507 -4.832 1.00 0.00 H new ATOM 0 HG3 MET A 23 0.240 2.628 -5.743 1.00 0.00 H new ATOM 0 HE1 MET A 23 1.851 -1.108 -5.731 1.00 0.00 H new ATOM 0 HE2 MET A 23 2.050 0.198 -4.539 1.00 0.00 H new ATOM 0 HE3 MET A 23 0.436 -0.176 -5.187 1.00 0.00 H new ATOM 331 N GLY A 24 5.004 5.356 -6.307 1.00 0.00 N ATOM 332 CA GLY A 24 5.643 6.681 -6.510 1.00 0.00 C ATOM 333 C GLY A 24 4.721 7.741 -5.917 1.00 0.00 C ATOM 334 O GLY A 24 4.860 8.923 -6.163 1.00 0.00 O ATOM 0 H GLY A 24 5.436 4.773 -5.591 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.620 6.712 -6.027 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.806 6.868 -7.571 1.00 0.00 H new ATOM 338 N LYS A 25 3.766 7.306 -5.141 1.00 0.00 N ATOM 339 CA LYS A 25 2.793 8.244 -4.514 1.00 0.00 C ATOM 340 C LYS A 25 2.958 8.217 -2.994 1.00 0.00 C ATOM 341 O LYS A 25 3.999 7.882 -2.470 1.00 0.00 O ATOM 342 CB LYS A 25 1.372 7.790 -4.870 1.00 0.00 C ATOM 343 CG LYS A 25 1.153 7.880 -6.390 1.00 0.00 C ATOM 344 CD LYS A 25 -0.080 8.742 -6.685 1.00 0.00 C ATOM 345 CE LYS A 25 -0.433 8.643 -8.171 1.00 0.00 C ATOM 346 NZ LYS A 25 -0.596 7.211 -8.549 1.00 0.00 N ATOM 0 H LYS A 25 3.617 6.323 -4.912 1.00 0.00 H new ATOM 0 HA LYS A 25 2.971 9.255 -4.880 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.214 6.766 -4.532 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.643 8.413 -4.352 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.032 8.311 -6.869 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.019 6.882 -6.807 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.922 8.410 -6.078 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.117 9.780 -6.416 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.353 9.191 -8.374 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.351 9.102 -8.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.247 7.137 -9.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.329 6.814 -8.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.984 6.681 -7.743 1.00 0.00 H new ATOM 360 N GLN A 26 1.919 8.567 -2.297 1.00 0.00 N ATOM 361 CA GLN A 26 1.943 8.575 -0.810 1.00 0.00 C ATOM 362 C GLN A 26 0.629 7.948 -0.345 1.00 0.00 C ATOM 363 O GLN A 26 -0.398 8.149 -0.961 1.00 0.00 O ATOM 364 CB GLN A 26 2.046 10.025 -0.333 1.00 0.00 C ATOM 365 CG GLN A 26 3.497 10.510 -0.511 1.00 0.00 C ATOM 366 CD GLN A 26 3.529 11.976 -0.962 1.00 0.00 C ATOM 367 OE1 GLN A 26 4.588 12.529 -1.186 1.00 0.00 O ATOM 368 NE2 GLN A 26 2.413 12.635 -1.105 1.00 0.00 N ATOM 0 H GLN A 26 1.030 8.856 -2.706 1.00 0.00 H new ATOM 0 HA GLN A 26 2.789 8.018 -0.408 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.365 10.658 -0.902 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.750 10.099 0.713 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.039 10.402 0.428 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.006 9.887 -1.247 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.522 12.175 -0.918 1.00 0.00 H new ATOM 0 HE22 GLN A 26 2.431 13.610 -1.404 1.00 0.00 H new ATOM 377 N TRP A 27 0.633 7.168 0.703 1.00 0.00 N ATOM 378 CA TRP A 27 -0.644 6.529 1.134 1.00 0.00 C ATOM 379 C TRP A 27 -0.736 6.510 2.657 1.00 0.00 C ATOM 380 O TRP A 27 0.229 6.224 3.336 1.00 0.00 O ATOM 381 CB TRP A 27 -0.674 5.089 0.607 1.00 0.00 C ATOM 382 CG TRP A 27 -0.428 5.084 -0.869 1.00 0.00 C ATOM 383 CD1 TRP A 27 0.786 5.142 -1.466 1.00 0.00 C ATOM 384 CD2 TRP A 27 -1.404 5.004 -1.938 1.00 0.00 C ATOM 385 NE1 TRP A 27 0.609 5.111 -2.839 1.00 0.00 N ATOM 386 CE2 TRP A 27 -0.726 5.029 -3.178 1.00 0.00 C ATOM 387 CE3 TRP A 27 -2.800 4.918 -1.946 1.00 0.00 C ATOM 388 CZ2 TRP A 27 -1.419 4.970 -4.387 1.00 0.00 C ATOM 389 CZ3 TRP A 27 -3.502 4.858 -3.153 1.00 0.00 C ATOM 390 CH2 TRP A 27 -2.815 4.886 -4.374 1.00 0.00 C ATOM 0 H TRP A 27 1.451 6.948 1.271 1.00 0.00 H new ATOM 0 HA TRP A 27 -1.486 7.096 0.737 1.00 0.00 H new ATOM 0 HB2 TRP A 27 0.084 4.491 1.113 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -1.639 4.632 0.826 1.00 0.00 H new ATOM 0 HD1 TRP A 27 1.736 5.202 -0.955 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.371 5.145 -3.516 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -3.340 4.898 -1.011 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -0.883 4.989 -5.324 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -4.580 4.790 -3.145 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -3.363 4.843 -5.304 1.00 0.00 H new ATOM 401 N HIS A 28 -1.893 6.777 3.211 1.00 0.00 N ATOM 402 CA HIS A 28 -1.997 6.721 4.694 1.00 0.00 C ATOM 403 C HIS A 28 -1.509 5.333 5.109 1.00 0.00 C ATOM 404 O HIS A 28 -1.790 4.353 4.446 1.00 0.00 O ATOM 405 CB HIS A 28 -3.450 6.891 5.150 1.00 0.00 C ATOM 406 CG HIS A 28 -3.826 8.346 5.170 1.00 0.00 C ATOM 407 ND1 HIS A 28 -4.783 8.870 4.317 1.00 0.00 N ATOM 408 CD2 HIS A 28 -3.400 9.392 5.945 1.00 0.00 C ATOM 409 CE1 HIS A 28 -4.902 10.180 4.596 1.00 0.00 C ATOM 410 NE2 HIS A 28 -4.081 10.550 5.582 1.00 0.00 N ATOM 0 H HIS A 28 -2.748 7.025 2.712 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.408 7.520 5.144 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.114 6.346 4.479 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -3.579 6.462 6.144 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -5.303 8.356 3.606 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.650 9.328 6.720 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -5.578 10.850 4.086 1.00 0.00 H new ATOM 418 N VAL A 29 -0.785 5.223 6.175 1.00 0.00 N ATOM 419 CA VAL A 29 -0.297 3.882 6.585 1.00 0.00 C ATOM 420 C VAL A 29 -1.493 2.963 6.821 1.00 0.00 C ATOM 421 O VAL A 29 -1.363 1.755 6.850 1.00 0.00 O ATOM 422 CB VAL A 29 0.531 4.013 7.863 1.00 0.00 C ATOM 423 CG1 VAL A 29 0.595 2.664 8.581 1.00 0.00 C ATOM 424 CG2 VAL A 29 1.946 4.460 7.493 1.00 0.00 C ATOM 0 H VAL A 29 -0.509 5.996 6.780 1.00 0.00 H new ATOM 0 HA VAL A 29 0.329 3.457 5.800 1.00 0.00 H new ATOM 0 HB VAL A 29 0.069 4.746 8.524 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.187 2.764 9.491 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.414 2.340 8.838 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.058 1.925 7.927 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.545 4.557 8.398 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.401 3.720 6.834 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.902 5.422 6.983 1.00 0.00 H new ATOM 434 N GLU A 30 -2.656 3.525 6.998 1.00 0.00 N ATOM 435 CA GLU A 30 -3.858 2.681 7.242 1.00 0.00 C ATOM 436 C GLU A 30 -4.610 2.426 5.929 1.00 0.00 C ATOM 437 O GLU A 30 -5.325 1.453 5.800 1.00 0.00 O ATOM 438 CB GLU A 30 -4.788 3.383 8.235 1.00 0.00 C ATOM 439 CG GLU A 30 -4.973 4.845 7.824 1.00 0.00 C ATOM 440 CD GLU A 30 -6.191 5.428 8.542 1.00 0.00 C ATOM 441 OE1 GLU A 30 -7.198 4.743 8.613 1.00 0.00 O ATOM 442 OE2 GLU A 30 -6.096 6.551 9.010 1.00 0.00 O ATOM 0 H GLU A 30 -2.826 4.531 6.984 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.535 1.725 7.655 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.754 2.878 8.263 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.370 3.328 9.240 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.081 5.419 8.074 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.106 4.916 6.744 1.00 0.00 H new ATOM 449 N HIS A 31 -4.469 3.289 4.953 1.00 0.00 N ATOM 450 CA HIS A 31 -5.196 3.074 3.662 1.00 0.00 C ATOM 451 C HIS A 31 -4.303 2.337 2.669 1.00 0.00 C ATOM 452 O HIS A 31 -4.758 1.890 1.635 1.00 0.00 O ATOM 453 CB HIS A 31 -5.623 4.420 3.064 1.00 0.00 C ATOM 454 CG HIS A 31 -6.607 5.092 3.984 1.00 0.00 C ATOM 455 ND1 HIS A 31 -6.784 6.472 4.023 1.00 0.00 N ATOM 456 CD2 HIS A 31 -7.486 4.578 4.908 1.00 0.00 C ATOM 457 CE1 HIS A 31 -7.736 6.728 4.941 1.00 0.00 C ATOM 458 NE2 HIS A 31 -8.195 5.612 5.508 1.00 0.00 N ATOM 0 H HIS A 31 -3.888 4.126 4.992 1.00 0.00 H new ATOM 0 HA HIS A 31 -6.082 2.472 3.862 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.751 5.058 2.919 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.073 4.267 2.083 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -7.607 3.529 5.134 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -8.086 7.719 5.188 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -8.913 5.534 6.228 1.00 0.00 H new ATOM 466 N PHE A 32 -3.046 2.171 2.969 1.00 0.00 N ATOM 467 CA PHE A 32 -2.179 1.425 2.022 1.00 0.00 C ATOM 468 C PHE A 32 -2.447 -0.052 2.240 1.00 0.00 C ATOM 469 O PHE A 32 -2.067 -0.623 3.243 1.00 0.00 O ATOM 470 CB PHE A 32 -0.700 1.727 2.261 1.00 0.00 C ATOM 471 CG PHE A 32 0.077 1.266 1.050 1.00 0.00 C ATOM 472 CD1 PHE A 32 -0.184 1.838 -0.202 1.00 0.00 C ATOM 473 CD2 PHE A 32 1.035 0.254 1.170 1.00 0.00 C ATOM 474 CE1 PHE A 32 0.514 1.400 -1.330 1.00 0.00 C ATOM 475 CE2 PHE A 32 1.733 -0.184 0.038 1.00 0.00 C ATOM 476 CZ PHE A 32 1.473 0.388 -1.211 1.00 0.00 C ATOM 0 H PHE A 32 -2.589 2.513 3.814 1.00 0.00 H new ATOM 0 HA PHE A 32 -2.405 1.724 0.998 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -0.551 2.794 2.424 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.347 1.215 3.156 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -0.925 2.618 -0.295 1.00 0.00 H new ATOM 0 HD2 PHE A 32 1.236 -0.189 2.134 1.00 0.00 H new ATOM 0 HE1 PHE A 32 0.313 1.843 -2.294 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.473 -0.965 0.130 1.00 0.00 H new ATOM 0 HZ PHE A 32 2.012 0.049 -2.083 1.00 0.00 H new ATOM 486 N VAL A 33 -3.147 -0.664 1.333 1.00 0.00 N ATOM 487 CA VAL A 33 -3.502 -2.094 1.506 1.00 0.00 C ATOM 488 C VAL A 33 -3.272 -2.877 0.223 1.00 0.00 C ATOM 489 O VAL A 33 -2.937 -2.341 -0.814 1.00 0.00 O ATOM 490 CB VAL A 33 -4.990 -2.190 1.846 1.00 0.00 C ATOM 491 CG1 VAL A 33 -5.308 -1.386 3.116 1.00 0.00 C ATOM 492 CG2 VAL A 33 -5.802 -1.635 0.669 1.00 0.00 C ATOM 0 H VAL A 33 -3.490 -0.233 0.475 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.877 -2.508 2.298 1.00 0.00 H new ATOM 0 HB VAL A 33 -5.250 -3.233 2.025 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -6.371 -1.467 3.341 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.729 -1.781 3.951 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.049 -0.339 2.958 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.866 -1.698 0.899 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -5.529 -0.594 0.497 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -5.589 -2.218 -0.227 1.00 0.00 H new ATOM 502 N CYS A 34 -3.487 -4.155 0.305 1.00 0.00 N ATOM 503 CA CYS A 34 -3.333 -5.033 -0.878 1.00 0.00 C ATOM 504 C CYS A 34 -4.359 -4.635 -1.939 1.00 0.00 C ATOM 505 O CYS A 34 -5.445 -4.186 -1.628 1.00 0.00 O ATOM 506 CB CYS A 34 -3.578 -6.472 -0.434 1.00 0.00 C ATOM 507 SG CYS A 34 -4.018 -7.507 -1.853 1.00 0.00 S ATOM 0 H CYS A 34 -3.768 -4.636 1.159 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.333 -4.937 -1.301 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.684 -6.867 0.049 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.378 -6.499 0.306 1.00 0.00 H new ATOM 0 HG CYS A 34 -4.050 -8.754 -1.487 1.00 0.00 H new ATOM 512 N ALA A 35 -4.026 -4.792 -3.188 1.00 0.00 N ATOM 513 CA ALA A 35 -4.978 -4.420 -4.266 1.00 0.00 C ATOM 514 C ALA A 35 -5.812 -5.646 -4.657 1.00 0.00 C ATOM 515 O ALA A 35 -6.259 -5.775 -5.780 1.00 0.00 O ATOM 516 CB ALA A 35 -4.179 -3.922 -5.469 1.00 0.00 C ATOM 0 H ALA A 35 -3.132 -5.163 -3.509 1.00 0.00 H new ATOM 0 HA ALA A 35 -5.651 -3.634 -3.922 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -4.863 -3.644 -6.271 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.588 -3.053 -5.179 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -3.514 -4.713 -5.817 1.00 0.00 H new ATOM 522 N LYS A 36 -6.020 -6.547 -3.732 1.00 0.00 N ATOM 523 CA LYS A 36 -6.824 -7.776 -4.029 1.00 0.00 C ATOM 524 C LYS A 36 -7.767 -8.078 -2.863 1.00 0.00 C ATOM 525 O LYS A 36 -8.829 -8.638 -3.044 1.00 0.00 O ATOM 526 CB LYS A 36 -5.884 -8.973 -4.212 1.00 0.00 C ATOM 527 CG LYS A 36 -6.670 -10.193 -4.706 1.00 0.00 C ATOM 528 CD LYS A 36 -7.059 -10.015 -6.188 1.00 0.00 C ATOM 529 CE LYS A 36 -8.583 -9.934 -6.329 1.00 0.00 C ATOM 530 NZ LYS A 36 -9.215 -11.070 -5.600 1.00 0.00 N ATOM 0 H LYS A 36 -5.666 -6.486 -2.777 1.00 0.00 H new ATOM 0 HA LYS A 36 -7.401 -7.605 -4.938 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.100 -8.723 -4.927 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.392 -9.206 -3.268 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.069 -11.094 -4.587 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.567 -10.326 -4.101 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -6.601 -9.109 -6.586 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -6.676 -10.850 -6.775 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.945 -8.987 -5.930 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.863 -9.964 -7.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -10.081 -11.363 -6.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -8.551 -11.870 -5.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -9.455 -10.772 -4.633 1.00 0.00 H new ATOM 544 N CYS A 37 -7.374 -7.741 -1.664 1.00 0.00 N ATOM 545 CA CYS A 37 -8.234 -8.042 -0.478 1.00 0.00 C ATOM 546 C CYS A 37 -8.372 -6.803 0.408 1.00 0.00 C ATOM 547 O CYS A 37 -9.231 -6.742 1.263 1.00 0.00 O ATOM 548 CB CYS A 37 -7.576 -9.162 0.320 1.00 0.00 C ATOM 549 SG CYS A 37 -6.051 -8.536 1.061 1.00 0.00 S ATOM 0 H CYS A 37 -6.494 -7.270 -1.452 1.00 0.00 H new ATOM 0 HA CYS A 37 -9.227 -8.342 -0.814 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -8.253 -9.520 1.096 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.359 -10.010 -0.329 1.00 0.00 H new ATOM 0 HG CYS A 37 -5.195 -8.258 0.123 1.00 0.00 H new ATOM 554 N GLU A 38 -7.537 -5.821 0.214 1.00 0.00 N ATOM 555 CA GLU A 38 -7.619 -4.588 1.038 1.00 0.00 C ATOM 556 C GLU A 38 -7.132 -4.860 2.460 1.00 0.00 C ATOM 557 O GLU A 38 -7.759 -4.469 3.423 1.00 0.00 O ATOM 558 CB GLU A 38 -9.062 -4.062 1.072 1.00 0.00 C ATOM 559 CG GLU A 38 -9.698 -4.174 -0.325 1.00 0.00 C ATOM 560 CD GLU A 38 -10.700 -5.331 -0.351 1.00 0.00 C ATOM 561 OE1 GLU A 38 -11.666 -5.269 0.391 1.00 0.00 O ATOM 562 OE2 GLU A 38 -10.484 -6.260 -1.114 1.00 0.00 O ATOM 0 H GLU A 38 -6.796 -5.822 -0.487 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.977 -3.832 0.586 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -9.648 -4.631 1.794 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -9.071 -3.023 1.402 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -10.200 -3.241 -0.581 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -8.923 -4.336 -1.075 1.00 0.00 H new ATOM 569 N LYS A 39 -5.997 -5.494 2.597 1.00 0.00 N ATOM 570 CA LYS A 39 -5.438 -5.754 3.956 1.00 0.00 C ATOM 571 C LYS A 39 -4.309 -4.736 4.190 1.00 0.00 C ATOM 572 O LYS A 39 -3.282 -4.812 3.545 1.00 0.00 O ATOM 573 CB LYS A 39 -4.880 -7.179 4.026 1.00 0.00 C ATOM 574 CG LYS A 39 -5.960 -8.141 4.547 1.00 0.00 C ATOM 575 CD LYS A 39 -5.308 -9.241 5.384 1.00 0.00 C ATOM 576 CE LYS A 39 -6.284 -10.407 5.553 1.00 0.00 C ATOM 577 NZ LYS A 39 -5.651 -11.465 6.391 1.00 0.00 N ATOM 0 H LYS A 39 -5.432 -5.844 1.824 1.00 0.00 H new ATOM 0 HA LYS A 39 -6.211 -5.653 4.718 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -4.545 -7.496 3.039 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -4.010 -7.206 4.682 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -6.687 -7.596 5.148 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -6.504 -8.581 3.711 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -4.394 -9.586 4.900 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.023 -8.848 6.360 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -7.205 -10.060 6.021 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -6.555 -10.813 4.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -6.313 -12.259 6.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -4.784 -11.803 5.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -5.414 -11.073 7.325 1.00 0.00 H new ATOM 591 N PRO A 40 -4.540 -3.785 5.065 1.00 0.00 N ATOM 592 CA PRO A 40 -3.557 -2.720 5.336 1.00 0.00 C ATOM 593 C PRO A 40 -2.319 -3.247 6.050 1.00 0.00 C ATOM 594 O PRO A 40 -2.392 -4.028 6.979 1.00 0.00 O ATOM 595 CB PRO A 40 -4.291 -1.729 6.243 1.00 0.00 C ATOM 596 CG PRO A 40 -5.644 -2.362 6.631 1.00 0.00 C ATOM 597 CD PRO A 40 -5.783 -3.683 5.854 1.00 0.00 C ATOM 0 HA PRO A 40 -3.204 -2.274 4.406 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.700 -1.515 7.133 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.446 -0.781 5.728 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -5.687 -2.544 7.705 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -6.465 -1.688 6.389 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -5.894 -4.531 6.530 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -6.662 -3.673 5.209 1.00 0.00 H new ATOM 605 N PHE A 41 -1.180 -2.776 5.634 1.00 0.00 N ATOM 606 CA PHE A 41 0.095 -3.190 6.296 1.00 0.00 C ATOM 607 C PHE A 41 0.472 -2.138 7.340 1.00 0.00 C ATOM 608 O PHE A 41 1.533 -1.549 7.283 1.00 0.00 O ATOM 609 CB PHE A 41 1.224 -3.297 5.271 1.00 0.00 C ATOM 610 CG PHE A 41 0.670 -3.736 3.943 1.00 0.00 C ATOM 611 CD1 PHE A 41 0.066 -2.804 3.092 1.00 0.00 C ATOM 612 CD2 PHE A 41 0.774 -5.074 3.556 1.00 0.00 C ATOM 613 CE1 PHE A 41 -0.436 -3.214 1.852 1.00 0.00 C ATOM 614 CE2 PHE A 41 0.271 -5.485 2.320 1.00 0.00 C ATOM 615 CZ PHE A 41 -0.334 -4.557 1.465 1.00 0.00 C ATOM 0 H PHE A 41 -1.072 -2.119 4.861 1.00 0.00 H new ATOM 0 HA PHE A 41 -0.049 -4.164 6.765 1.00 0.00 H new ATOM 0 HB2 PHE A 41 1.724 -2.334 5.166 1.00 0.00 H new ATOM 0 HB3 PHE A 41 1.974 -4.009 5.616 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -0.013 -1.769 3.392 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.244 -5.791 4.213 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -0.902 -2.496 1.193 1.00 0.00 H new ATOM 0 HE2 PHE A 41 0.349 -6.521 2.023 1.00 0.00 H new ATOM 0 HZ PHE A 41 -0.722 -4.875 0.509 1.00 0.00 H new ATOM 625 N LEU A 42 -0.389 -1.891 8.286 1.00 0.00 N ATOM 626 CA LEU A 42 -0.080 -0.866 9.330 1.00 0.00 C ATOM 627 C LEU A 42 1.396 -0.962 9.719 1.00 0.00 C ATOM 628 O LEU A 42 2.133 0.000 9.644 1.00 0.00 O ATOM 629 CB LEU A 42 -0.945 -1.132 10.565 1.00 0.00 C ATOM 630 CG LEU A 42 -2.285 -0.408 10.414 1.00 0.00 C ATOM 631 CD1 LEU A 42 -2.960 -0.890 9.143 1.00 0.00 C ATOM 632 CD2 LEU A 42 -3.187 -0.717 11.609 1.00 0.00 C ATOM 0 H LEU A 42 -1.293 -2.352 8.385 1.00 0.00 H new ATOM 0 HA LEU A 42 -0.289 0.129 8.938 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.109 -2.203 10.683 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -0.432 -0.787 11.463 1.00 0.00 H new ATOM 0 HG LEU A 42 -2.112 0.667 10.368 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -3.917 -0.381 9.024 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -2.323 -0.670 8.287 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -3.126 -1.965 9.205 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.138 -0.197 11.491 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -3.365 -1.791 11.662 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -2.702 -0.384 12.527 1.00 0.00 H new ATOM 644 N GLY A 43 1.825 -2.120 10.128 1.00 0.00 N ATOM 645 CA GLY A 43 3.253 -2.300 10.520 1.00 0.00 C ATOM 646 C GLY A 43 3.782 -3.603 9.924 1.00 0.00 C ATOM 647 O GLY A 43 4.627 -4.260 10.500 1.00 0.00 O ATOM 0 H GLY A 43 1.247 -2.956 10.209 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.848 -1.458 10.166 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.344 -2.321 11.606 1.00 0.00 H new ATOM 651 N HIS A 44 3.285 -3.984 8.777 1.00 0.00 N ATOM 652 CA HIS A 44 3.754 -5.255 8.140 1.00 0.00 C ATOM 653 C HIS A 44 4.458 -4.951 6.816 1.00 0.00 C ATOM 654 O HIS A 44 4.836 -3.829 6.541 1.00 0.00 O ATOM 655 CB HIS A 44 2.554 -6.170 7.879 1.00 0.00 C ATOM 656 CG HIS A 44 1.540 -5.996 8.973 1.00 0.00 C ATOM 657 ND1 HIS A 44 1.890 -5.595 10.252 1.00 0.00 N ATOM 658 CD2 HIS A 44 0.180 -6.166 8.991 1.00 0.00 C ATOM 659 CE1 HIS A 44 0.761 -5.538 10.982 1.00 0.00 C ATOM 660 NE2 HIS A 44 -0.312 -5.877 10.261 1.00 0.00 N ATOM 0 H HIS A 44 2.575 -3.473 8.252 1.00 0.00 H new ATOM 0 HA HIS A 44 4.455 -5.751 8.812 1.00 0.00 H new ATOM 0 HB2 HIS A 44 2.107 -5.933 6.914 1.00 0.00 H new ATOM 0 HB3 HIS A 44 2.880 -7.209 7.833 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.419 -6.477 8.148 1.00 0.00 H new ATOM 0 HE1 HIS A 44 0.726 -5.253 12.023 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -1.282 -5.916 10.574 1.00 0.00 H new ATOM 668 N ARG A 45 4.631 -5.954 5.996 1.00 0.00 N ATOM 669 CA ARG A 45 5.309 -5.754 4.679 1.00 0.00 C ATOM 670 C ARG A 45 4.281 -5.900 3.557 1.00 0.00 C ATOM 671 O ARG A 45 3.349 -6.673 3.658 1.00 0.00 O ATOM 672 CB ARG A 45 6.404 -6.819 4.507 1.00 0.00 C ATOM 673 CG ARG A 45 6.821 -6.907 3.033 1.00 0.00 C ATOM 674 CD ARG A 45 8.138 -7.678 2.916 1.00 0.00 C ATOM 675 NE ARG A 45 8.660 -7.559 1.526 1.00 0.00 N ATOM 676 CZ ARG A 45 9.899 -7.875 1.265 1.00 0.00 C ATOM 677 NH1 ARG A 45 10.680 -8.298 2.221 1.00 0.00 N ATOM 678 NH2 ARG A 45 10.356 -7.771 0.047 1.00 0.00 N ATOM 0 H ARG A 45 4.330 -6.910 6.183 1.00 0.00 H new ATOM 0 HA ARG A 45 5.755 -4.760 4.641 1.00 0.00 H new ATOM 0 HB2 ARG A 45 7.267 -6.568 5.124 1.00 0.00 H new ATOM 0 HB3 ARG A 45 6.038 -7.787 4.849 1.00 0.00 H new ATOM 0 HG2 ARG A 45 6.044 -7.406 2.454 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.936 -5.906 2.617 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.867 -7.284 3.625 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.982 -8.727 3.169 1.00 0.00 H new ATOM 0 HE ARG A 45 8.049 -7.231 0.778 1.00 0.00 H new ATOM 0 HH11 ARG A 45 10.322 -8.382 3.172 1.00 0.00 H new ATOM 0 HH12 ARG A 45 11.648 -8.545 2.017 1.00 0.00 H new ATOM 0 HH21 ARG A 45 9.745 -7.443 -0.701 1.00 0.00 H new ATOM 0 HH22 ARG A 45 11.324 -8.018 -0.157 1.00 0.00 H new ATOM 692 N HIS A 46 4.445 -5.171 2.483 1.00 0.00 N ATOM 693 CA HIS A 46 3.477 -5.283 1.352 1.00 0.00 C ATOM 694 C HIS A 46 4.198 -5.749 0.099 1.00 0.00 C ATOM 695 O HIS A 46 5.410 -5.806 0.034 1.00 0.00 O ATOM 696 CB HIS A 46 2.840 -3.929 1.054 1.00 0.00 C ATOM 697 CG HIS A 46 3.919 -2.894 0.893 1.00 0.00 C ATOM 698 ND1 HIS A 46 4.469 -2.223 1.974 1.00 0.00 N ATOM 699 CD2 HIS A 46 4.564 -2.408 -0.220 1.00 0.00 C ATOM 700 CE1 HIS A 46 5.400 -1.378 1.494 1.00 0.00 C ATOM 701 NE2 HIS A 46 5.499 -1.450 0.163 1.00 0.00 N ATOM 0 H HIS A 46 5.205 -4.505 2.341 1.00 0.00 H new ATOM 0 HA HIS A 46 2.707 -5.999 1.639 1.00 0.00 H new ATOM 0 HB2 HIS A 46 2.240 -3.989 0.146 1.00 0.00 H new ATOM 0 HB3 HIS A 46 2.167 -3.646 1.863 1.00 0.00 H new ATOM 0 HD2 HIS A 46 4.374 -2.721 -1.236 1.00 0.00 H new ATOM 0 HE1 HIS A 46 5.996 -0.721 2.110 1.00 0.00 H new ATOM 0 HE2 HIS A 46 6.125 -0.918 -0.442 1.00 0.00 H new ATOM 709 N TYR A 47 3.438 -6.085 -0.896 1.00 0.00 N ATOM 710 CA TYR A 47 4.012 -6.560 -2.175 1.00 0.00 C ATOM 711 C TYR A 47 3.300 -5.810 -3.299 1.00 0.00 C ATOM 712 O TYR A 47 2.107 -5.604 -3.245 1.00 0.00 O ATOM 713 CB TYR A 47 3.772 -8.065 -2.252 1.00 0.00 C ATOM 714 CG TYR A 47 4.115 -8.659 -0.902 1.00 0.00 C ATOM 715 CD1 TYR A 47 3.292 -8.402 0.208 1.00 0.00 C ATOM 716 CD2 TYR A 47 5.268 -9.433 -0.745 1.00 0.00 C ATOM 717 CE1 TYR A 47 3.624 -8.918 1.462 1.00 0.00 C ATOM 718 CE2 TYR A 47 5.598 -9.944 0.516 1.00 0.00 C ATOM 719 CZ TYR A 47 4.780 -9.686 1.616 1.00 0.00 C ATOM 720 OH TYR A 47 5.116 -10.189 2.857 1.00 0.00 O ATOM 0 H TYR A 47 2.419 -6.049 -0.875 1.00 0.00 H new ATOM 0 HA TYR A 47 5.083 -6.375 -2.257 1.00 0.00 H new ATOM 0 HB2 TYR A 47 2.733 -8.273 -2.508 1.00 0.00 H new ATOM 0 HB3 TYR A 47 4.388 -8.510 -3.033 1.00 0.00 H new ATOM 0 HD1 TYR A 47 2.400 -7.804 0.091 1.00 0.00 H new ATOM 0 HD2 TYR A 47 5.903 -9.636 -1.595 1.00 0.00 H new ATOM 0 HE1 TYR A 47 2.987 -8.723 2.312 1.00 0.00 H new ATOM 0 HE2 TYR A 47 6.490 -10.541 0.638 1.00 0.00 H new ATOM 0 HH TYR A 47 5.949 -10.701 2.788 1.00 0.00 H new ATOM 730 N GLU A 48 4.017 -5.345 -4.290 1.00 0.00 N ATOM 731 CA GLU A 48 3.351 -4.549 -5.368 1.00 0.00 C ATOM 732 C GLU A 48 3.465 -5.222 -6.732 1.00 0.00 C ATOM 733 O GLU A 48 4.371 -5.986 -7.004 1.00 0.00 O ATOM 734 CB GLU A 48 3.986 -3.157 -5.423 1.00 0.00 C ATOM 735 CG GLU A 48 5.482 -3.267 -5.140 1.00 0.00 C ATOM 736 CD GLU A 48 6.111 -4.298 -6.078 1.00 0.00 C ATOM 737 OE1 GLU A 48 6.270 -3.986 -7.248 1.00 0.00 O ATOM 738 OE2 GLU A 48 6.423 -5.382 -5.613 1.00 0.00 O ATOM 0 H GLU A 48 5.022 -5.479 -4.400 1.00 0.00 H new ATOM 0 HA GLU A 48 2.290 -4.476 -5.130 1.00 0.00 H new ATOM 0 HB2 GLU A 48 3.823 -2.710 -6.404 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.514 -2.501 -4.691 1.00 0.00 H new ATOM 0 HG2 GLU A 48 5.960 -2.297 -5.278 1.00 0.00 H new ATOM 0 HG3 GLU A 48 5.645 -3.558 -4.102 1.00 0.00 H new ATOM 745 N ARG A 49 2.525 -4.926 -7.589 1.00 0.00 N ATOM 746 CA ARG A 49 2.521 -5.518 -8.958 1.00 0.00 C ATOM 747 C ARG A 49 2.020 -4.477 -9.972 1.00 0.00 C ATOM 748 O ARG A 49 1.006 -3.838 -9.780 1.00 0.00 O ATOM 749 CB ARG A 49 1.589 -6.740 -8.967 1.00 0.00 C ATOM 750 CG ARG A 49 1.138 -7.078 -10.407 1.00 0.00 C ATOM 751 CD ARG A 49 1.718 -8.419 -10.854 1.00 0.00 C ATOM 752 NE ARG A 49 3.056 -8.193 -11.472 1.00 0.00 N ATOM 753 CZ ARG A 49 3.880 -9.191 -11.634 1.00 0.00 C ATOM 754 NH1 ARG A 49 3.543 -10.386 -11.237 1.00 0.00 N ATOM 755 NH2 ARG A 49 5.043 -8.992 -12.190 1.00 0.00 N ATOM 0 H ARG A 49 1.750 -4.291 -7.396 1.00 0.00 H new ATOM 0 HA ARG A 49 3.531 -5.821 -9.232 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.102 -7.597 -8.532 1.00 0.00 H new ATOM 0 HB3 ARG A 49 0.716 -6.541 -8.345 1.00 0.00 H new ATOM 0 HG2 ARG A 49 0.050 -7.113 -10.454 1.00 0.00 H new ATOM 0 HG3 ARG A 49 1.461 -6.291 -11.089 1.00 0.00 H new ATOM 0 HD2 ARG A 49 1.807 -9.093 -10.002 1.00 0.00 H new ATOM 0 HD3 ARG A 49 1.050 -8.897 -11.570 1.00 0.00 H new ATOM 0 HE ARG A 49 3.328 -7.256 -11.769 1.00 0.00 H new ATOM 0 HH11 ARG A 49 2.635 -10.541 -10.800 1.00 0.00 H new ATOM 0 HH12 ARG A 49 4.188 -11.166 -11.364 1.00 0.00 H new ATOM 0 HH21 ARG A 49 5.308 -8.056 -12.498 1.00 0.00 H new ATOM 0 HH22 ARG A 49 5.688 -9.772 -12.317 1.00 0.00 H new ATOM 769 N LYS A 50 2.734 -4.323 -11.055 1.00 0.00 N ATOM 770 CA LYS A 50 2.338 -3.357 -12.116 1.00 0.00 C ATOM 771 C LYS A 50 1.932 -2.042 -11.485 1.00 0.00 C ATOM 772 O LYS A 50 1.211 -1.254 -12.066 1.00 0.00 O ATOM 773 CB LYS A 50 1.185 -3.928 -12.958 1.00 0.00 C ATOM 774 CG LYS A 50 -0.124 -3.953 -12.155 1.00 0.00 C ATOM 775 CD LYS A 50 -1.308 -4.092 -13.117 1.00 0.00 C ATOM 776 CE LYS A 50 -1.202 -5.420 -13.868 1.00 0.00 C ATOM 777 NZ LYS A 50 -2.508 -5.729 -14.517 1.00 0.00 N ATOM 0 H LYS A 50 3.592 -4.838 -11.251 1.00 0.00 H new ATOM 0 HA LYS A 50 3.189 -3.185 -12.775 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.053 -3.325 -13.856 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.434 -4.937 -13.285 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -0.115 -4.784 -11.449 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -0.222 -3.039 -11.570 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -2.246 -4.049 -12.564 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -1.316 -3.262 -13.824 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -0.415 -5.363 -14.620 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -0.928 -6.219 -13.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -2.437 -6.632 -15.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -3.249 -5.800 -13.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -2.751 -4.971 -15.186 1.00 0.00 H new ATOM 791 N GLY A 51 2.401 -1.789 -10.306 1.00 0.00 N ATOM 792 CA GLY A 51 2.052 -0.511 -9.644 1.00 0.00 C ATOM 793 C GLY A 51 0.800 -0.688 -8.796 1.00 0.00 C ATOM 794 O GLY A 51 0.046 0.239 -8.577 1.00 0.00 O ATOM 0 H GLY A 51 3.010 -2.409 -9.771 1.00 0.00 H new ATOM 0 HA2 GLY A 51 2.880 -0.178 -9.019 1.00 0.00 H new ATOM 0 HA3 GLY A 51 1.887 0.263 -10.394 1.00 0.00 H new ATOM 798 N LEU A 52 0.586 -1.868 -8.297 1.00 0.00 N ATOM 799 CA LEU A 52 -0.598 -2.116 -7.431 1.00 0.00 C ATOM 800 C LEU A 52 -0.160 -2.964 -6.250 1.00 0.00 C ATOM 801 O LEU A 52 0.533 -3.948 -6.401 1.00 0.00 O ATOM 802 CB LEU A 52 -1.698 -2.842 -8.207 1.00 0.00 C ATOM 803 CG LEU A 52 -2.525 -1.838 -9.010 1.00 0.00 C ATOM 804 CD1 LEU A 52 -3.618 -2.594 -9.768 1.00 0.00 C ATOM 805 CD2 LEU A 52 -3.164 -0.815 -8.057 1.00 0.00 C ATOM 0 H LEU A 52 1.184 -2.679 -8.452 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.000 -1.163 -7.088 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -1.255 -3.579 -8.877 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -2.342 -3.386 -7.516 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.884 -1.310 -9.717 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.215 -1.888 -10.345 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.159 -3.317 -10.442 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -4.259 -3.116 -9.058 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -3.753 -0.100 -8.632 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.811 -1.332 -7.349 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -2.381 -0.286 -7.513 1.00 0.00 H new ATOM 817 N ALA A 53 -0.541 -2.575 -5.074 1.00 0.00 N ATOM 818 CA ALA A 53 -0.121 -3.340 -3.874 1.00 0.00 C ATOM 819 C ALA A 53 -0.833 -4.682 -3.800 1.00 0.00 C ATOM 820 O ALA A 53 -1.952 -4.838 -4.244 1.00 0.00 O ATOM 821 CB ALA A 53 -0.463 -2.548 -2.615 1.00 0.00 C ATOM 0 H ALA A 53 -1.126 -1.760 -4.889 1.00 0.00 H new ATOM 0 HA ALA A 53 0.954 -3.508 -3.945 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -0.154 -3.112 -1.735 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.058 -1.591 -2.634 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -1.538 -2.375 -2.575 1.00 0.00 H new ATOM 827 N TYR A 54 -0.187 -5.647 -3.213 1.00 0.00 N ATOM 828 CA TYR A 54 -0.806 -6.983 -3.062 1.00 0.00 C ATOM 829 C TYR A 54 -0.221 -7.652 -1.832 1.00 0.00 C ATOM 830 O TYR A 54 0.958 -7.561 -1.578 1.00 0.00 O ATOM 831 CB TYR A 54 -0.500 -7.837 -4.282 1.00 0.00 C ATOM 832 CG TYR A 54 -1.386 -7.413 -5.412 1.00 0.00 C ATOM 833 CD1 TYR A 54 -2.709 -7.849 -5.460 1.00 0.00 C ATOM 834 CD2 TYR A 54 -0.881 -6.586 -6.408 1.00 0.00 C ATOM 835 CE1 TYR A 54 -3.535 -7.445 -6.522 1.00 0.00 C ATOM 836 CE2 TYR A 54 -1.695 -6.187 -7.462 1.00 0.00 C ATOM 837 CZ TYR A 54 -3.024 -6.612 -7.524 1.00 0.00 C ATOM 838 OH TYR A 54 -3.831 -6.215 -8.570 1.00 0.00 O ATOM 0 H TYR A 54 0.754 -5.563 -2.828 1.00 0.00 H new ATOM 0 HA TYR A 54 -1.886 -6.876 -2.961 1.00 0.00 H new ATOM 0 HB2 TYR A 54 0.547 -7.728 -4.564 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -0.661 -8.891 -4.053 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -3.097 -8.494 -4.685 1.00 0.00 H new ATOM 0 HD2 TYR A 54 0.145 -6.253 -6.363 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -4.562 -7.776 -6.565 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -1.298 -5.546 -8.236 1.00 0.00 H new ATOM 0 HH TYR A 54 -3.321 -5.639 -9.176 1.00 0.00 H new ATOM 848 N CYS A 55 -1.019 -8.323 -1.059 1.00 0.00 N ATOM 849 CA CYS A 55 -0.455 -8.984 0.143 1.00 0.00 C ATOM 850 C CYS A 55 0.677 -9.918 -0.296 1.00 0.00 C ATOM 851 O CYS A 55 0.974 -10.042 -1.468 1.00 0.00 O ATOM 852 CB CYS A 55 -1.525 -9.830 0.834 1.00 0.00 C ATOM 853 SG CYS A 55 -2.748 -8.760 1.612 1.00 0.00 S ATOM 0 H CYS A 55 -2.022 -8.442 -1.203 1.00 0.00 H new ATOM 0 HA CYS A 55 -0.092 -8.220 0.830 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -2.010 -10.482 0.108 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -1.064 -10.474 1.583 1.00 0.00 H new ATOM 0 HG CYS A 55 -3.933 -9.064 1.172 1.00 0.00 H new ATOM 858 N GLU A 56 1.287 -10.596 0.632 1.00 0.00 N ATOM 859 CA GLU A 56 2.378 -11.549 0.271 1.00 0.00 C ATOM 860 C GLU A 56 1.783 -12.708 -0.527 1.00 0.00 C ATOM 861 O GLU A 56 2.389 -13.233 -1.440 1.00 0.00 O ATOM 862 CB GLU A 56 3.003 -12.123 1.547 1.00 0.00 C ATOM 863 CG GLU A 56 4.260 -12.927 1.194 1.00 0.00 C ATOM 864 CD GLU A 56 3.856 -14.303 0.661 1.00 0.00 C ATOM 865 OE1 GLU A 56 3.168 -15.014 1.376 1.00 0.00 O ATOM 866 OE2 GLU A 56 4.240 -14.622 -0.452 1.00 0.00 O ATOM 0 H GLU A 56 1.079 -10.534 1.629 1.00 0.00 H new ATOM 0 HA GLU A 56 3.133 -11.024 -0.314 1.00 0.00 H new ATOM 0 HB2 GLU A 56 3.258 -11.315 2.233 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.284 -12.762 2.060 1.00 0.00 H new ATOM 0 HG2 GLU A 56 4.847 -12.394 0.446 1.00 0.00 H new ATOM 0 HG3 GLU A 56 4.892 -13.038 2.075 1.00 0.00 H new ATOM 873 N THR A 57 0.605 -13.130 -0.157 1.00 0.00 N ATOM 874 CA THR A 57 -0.045 -14.280 -0.847 1.00 0.00 C ATOM 875 C THR A 57 -0.835 -13.825 -2.070 1.00 0.00 C ATOM 876 O THR A 57 -0.825 -14.482 -3.089 1.00 0.00 O ATOM 877 CB THR A 57 -0.986 -14.986 0.131 1.00 0.00 C ATOM 878 OG1 THR A 57 -0.222 -15.597 1.162 1.00 0.00 O ATOM 879 CG2 THR A 57 -1.793 -16.054 -0.610 1.00 0.00 C ATOM 0 H THR A 57 0.059 -12.722 0.602 1.00 0.00 H new ATOM 0 HA THR A 57 0.736 -14.962 -1.184 1.00 0.00 H new ATOM 0 HB THR A 57 -1.670 -14.257 0.566 1.00 0.00 H new ATOM 0 HG1 THR A 57 -0.823 -16.048 1.791 1.00 0.00 H new ATOM 0 HG21 THR A 57 -2.462 -16.555 0.090 1.00 0.00 H new ATOM 0 HG22 THR A 57 -2.379 -15.584 -1.400 1.00 0.00 H new ATOM 0 HG23 THR A 57 -1.113 -16.785 -1.048 1.00 0.00 H new ATOM 887 N HIS A 58 -1.527 -12.728 -1.994 1.00 0.00 N ATOM 888 CA HIS A 58 -2.307 -12.294 -3.174 1.00 0.00 C ATOM 889 C HIS A 58 -1.334 -11.877 -4.260 1.00 0.00 C ATOM 890 O HIS A 58 -1.465 -12.264 -5.402 1.00 0.00 O ATOM 891 CB HIS A 58 -3.248 -11.149 -2.791 1.00 0.00 C ATOM 892 CG HIS A 58 -4.243 -11.669 -1.778 1.00 0.00 C ATOM 893 ND1 HIS A 58 -4.686 -10.933 -0.675 1.00 0.00 N ATOM 894 CD2 HIS A 58 -4.890 -12.880 -1.692 1.00 0.00 C ATOM 895 CE1 HIS A 58 -5.551 -11.710 0.005 1.00 0.00 C ATOM 896 NE2 HIS A 58 -5.710 -12.901 -0.571 1.00 0.00 N ATOM 0 H HIS A 58 -1.585 -12.121 -1.176 1.00 0.00 H new ATOM 0 HA HIS A 58 -2.927 -13.110 -3.545 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.682 -10.316 -2.374 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -3.766 -10.772 -3.673 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -4.777 -13.694 -2.393 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -6.056 -11.404 0.909 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -6.307 -13.666 -0.256 1.00 0.00 H new ATOM 904 N TYR A 59 -0.324 -11.137 -3.914 1.00 0.00 N ATOM 905 CA TYR A 59 0.671 -10.756 -4.928 1.00 0.00 C ATOM 906 C TYR A 59 1.103 -12.023 -5.622 1.00 0.00 C ATOM 907 O TYR A 59 1.046 -12.160 -6.829 1.00 0.00 O ATOM 908 CB TYR A 59 1.883 -10.162 -4.227 1.00 0.00 C ATOM 909 CG TYR A 59 3.019 -10.010 -5.207 1.00 0.00 C ATOM 910 CD1 TYR A 59 2.762 -9.641 -6.531 1.00 0.00 C ATOM 911 CD2 TYR A 59 4.335 -10.239 -4.788 1.00 0.00 C ATOM 912 CE1 TYR A 59 3.812 -9.498 -7.428 1.00 0.00 C ATOM 913 CE2 TYR A 59 5.390 -10.095 -5.692 1.00 0.00 C ATOM 914 CZ TYR A 59 5.130 -9.722 -7.015 1.00 0.00 C ATOM 915 OH TYR A 59 6.170 -9.579 -7.910 1.00 0.00 O ATOM 0 H TYR A 59 -0.150 -10.783 -2.973 1.00 0.00 H new ATOM 0 HA TYR A 59 0.256 -10.034 -5.631 1.00 0.00 H new ATOM 0 HB2 TYR A 59 1.628 -9.192 -3.799 1.00 0.00 H new ATOM 0 HB3 TYR A 59 2.187 -10.805 -3.401 1.00 0.00 H new ATOM 0 HD1 TYR A 59 1.747 -9.467 -6.856 1.00 0.00 H new ATOM 0 HD2 TYR A 59 4.534 -10.527 -3.766 1.00 0.00 H new ATOM 0 HE1 TYR A 59 3.610 -9.212 -8.450 1.00 0.00 H new ATOM 0 HE2 TYR A 59 6.406 -10.271 -5.370 1.00 0.00 H new ATOM 0 HH TYR A 59 7.019 -9.771 -7.459 1.00 0.00 H new ATOM 925 N ASN A 60 1.541 -12.952 -4.838 1.00 0.00 N ATOM 926 CA ASN A 60 1.991 -14.234 -5.399 1.00 0.00 C ATOM 927 C ASN A 60 0.800 -14.950 -6.027 1.00 0.00 C ATOM 928 O ASN A 60 0.877 -15.437 -7.137 1.00 0.00 O ATOM 929 CB ASN A 60 2.600 -15.103 -4.299 1.00 0.00 C ATOM 930 CG ASN A 60 4.009 -14.604 -3.970 1.00 0.00 C ATOM 931 OD1 ASN A 60 4.960 -14.943 -4.647 1.00 0.00 O ATOM 932 ND2 ASN A 60 4.184 -13.807 -2.951 1.00 0.00 N ATOM 0 H ASN A 60 1.606 -12.875 -3.823 1.00 0.00 H new ATOM 0 HA ASN A 60 2.750 -14.051 -6.159 1.00 0.00 H new ATOM 0 HB2 ASN A 60 1.974 -15.070 -3.407 1.00 0.00 H new ATOM 0 HB3 ASN A 60 2.638 -16.143 -4.623 1.00 0.00 H new ATOM 0 HD21 ASN A 60 5.119 -13.469 -2.723 1.00 0.00 H new ATOM 0 HD22 ASN A 60 3.386 -13.523 -2.383 1.00 0.00 H new ATOM 939 N GLN A 61 -0.314 -15.002 -5.344 1.00 0.00 N ATOM 940 CA GLN A 61 -1.498 -15.674 -5.955 1.00 0.00 C ATOM 941 C GLN A 61 -1.710 -15.036 -7.317 1.00 0.00 C ATOM 942 O GLN A 61 -2.054 -15.681 -8.288 1.00 0.00 O ATOM 943 CB GLN A 61 -2.746 -15.463 -5.092 1.00 0.00 C ATOM 944 CG GLN A 61 -3.806 -16.502 -5.466 1.00 0.00 C ATOM 945 CD GLN A 61 -3.403 -17.867 -4.903 1.00 0.00 C ATOM 946 OE1 GLN A 61 -4.121 -18.835 -5.055 1.00 0.00 O ATOM 947 NE2 GLN A 61 -2.277 -17.985 -4.254 1.00 0.00 N ATOM 0 H GLN A 61 -0.454 -14.617 -4.410 1.00 0.00 H new ATOM 0 HA GLN A 61 -1.327 -16.747 -6.036 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -2.490 -15.552 -4.036 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -3.139 -14.457 -5.241 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -4.777 -16.205 -5.070 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -3.908 -16.559 -6.550 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -1.674 -17.172 -4.126 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -2.000 -18.890 -3.874 1.00 0.00 H new ATOM 956 N LEU A 62 -1.474 -13.760 -7.381 1.00 0.00 N ATOM 957 CA LEU A 62 -1.616 -13.026 -8.661 1.00 0.00 C ATOM 958 C LEU A 62 -0.433 -13.374 -9.561 1.00 0.00 C ATOM 959 O LEU A 62 -0.542 -13.401 -10.771 1.00 0.00 O ATOM 960 CB LEU A 62 -1.601 -11.517 -8.379 1.00 0.00 C ATOM 961 CG LEU A 62 -3.028 -10.986 -8.178 1.00 0.00 C ATOM 962 CD1 LEU A 62 -3.433 -11.091 -6.708 1.00 0.00 C ATOM 963 CD2 LEU A 62 -3.078 -9.520 -8.599 1.00 0.00 C ATOM 0 H LEU A 62 -1.185 -13.187 -6.588 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.552 -13.302 -9.147 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -1.004 -11.315 -7.490 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -1.126 -10.992 -9.208 1.00 0.00 H new ATOM 0 HG LEU A 62 -3.714 -11.580 -8.781 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.447 -10.711 -6.582 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.395 -12.134 -6.394 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -2.747 -10.503 -6.099 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -4.088 -9.136 -8.459 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -2.383 -8.943 -7.990 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -2.799 -9.433 -9.649 1.00 0.00 H new ATOM 975 N PHE A 63 0.701 -13.621 -8.974 1.00 0.00 N ATOM 976 CA PHE A 63 1.907 -13.944 -9.784 1.00 0.00 C ATOM 977 C PHE A 63 2.965 -14.602 -8.903 1.00 0.00 C ATOM 978 O PHE A 63 3.059 -15.809 -8.808 1.00 0.00 O ATOM 979 CB PHE A 63 2.473 -12.642 -10.352 1.00 0.00 C ATOM 980 CG PHE A 63 1.763 -12.292 -11.637 1.00 0.00 C ATOM 981 CD1 PHE A 63 2.127 -12.916 -12.836 1.00 0.00 C ATOM 982 CD2 PHE A 63 0.747 -11.336 -11.625 1.00 0.00 C ATOM 983 CE1 PHE A 63 1.468 -12.581 -14.025 1.00 0.00 C ATOM 984 CE2 PHE A 63 0.088 -10.998 -12.813 1.00 0.00 C ATOM 985 CZ PHE A 63 0.448 -11.622 -14.014 1.00 0.00 C ATOM 0 H PHE A 63 0.847 -13.613 -7.964 1.00 0.00 H new ATOM 0 HA PHE A 63 1.636 -14.627 -10.589 1.00 0.00 H new ATOM 0 HB2 PHE A 63 2.352 -11.836 -9.628 1.00 0.00 H new ATOM 0 HB3 PHE A 63 3.542 -12.749 -10.534 1.00 0.00 H new ATOM 0 HD1 PHE A 63 2.915 -13.655 -12.844 1.00 0.00 H new ATOM 0 HD2 PHE A 63 0.469 -10.856 -10.698 1.00 0.00 H new ATOM 0 HE1 PHE A 63 1.747 -13.062 -14.951 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -0.697 -10.257 -12.803 1.00 0.00 H new ATOM 0 HZ PHE A 63 -0.061 -11.364 -14.931 1.00 0.00 H new ATOM 995 N GLY A 64 3.769 -13.802 -8.266 1.00 0.00 N ATOM 996 CA GLY A 64 4.843 -14.350 -7.387 1.00 0.00 C ATOM 997 C GLY A 64 6.103 -14.599 -8.216 1.00 0.00 C ATOM 998 O GLY A 64 6.871 -15.499 -7.943 1.00 0.00 O ATOM 0 H GLY A 64 3.730 -12.784 -8.315 1.00 0.00 H new ATOM 0 HA2 GLY A 64 5.059 -13.651 -6.579 1.00 0.00 H new ATOM 0 HA3 GLY A 64 4.510 -15.279 -6.924 1.00 0.00 H new