USER MOD reduce.3.24.130724 H: found=0, std=0, add=544, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 538 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 74 THR OG1 : rot 98:sc= 1.18 USER MOD Set 1.2: A 77 THR OG1 : rot 132:sc= 1.49 USER MOD Set 2.1: A 19 HIS : no HD1:sc= -1.44 K(o=-1.4,f=-2.9!) USER MOD Set 2.2: A 65 HIS : no HE2:sc= 0 X(o=-1.4,f=-1.6) USER MOD Set 3.1: A 52 HIS : no HE2:sc= 0 X(o=0,f=-0.013) USER MOD Set 3.2: A 79 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Set 4.1: A 49 HIS : no HE2:sc= 1.05 K(o=1,f=-5.2!) USER MOD Set 4.2: A 62 HIS : no HD1:sc= 0 X(o=1,f=1) USER MOD Set 5.1: A 9 HIS : no HE2:sc= 0.356 K(o=0.36,f=-1.2) USER MOD Set 5.2: A 39 HIS : no HD1:sc= 0 X(o=0.36,f=0.34) USER MOD Set 6.1: A 17 ASN : amide:sc= 0 X(o=-2,f=-2) USER MOD Set 6.2: A 18 CYS SG : rot 180:sc= -1.96! USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.747 USER MOD Single : A 12 MET CE :methyl 169:sc= -1.28 (180deg=-1.35) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -101:sc= -0.904 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 165:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -1.17 K(o=-1.2,f=-2!) USER MOD Single : A 35 CYS SG : rot 55:sc= 0.0326 USER MOD Single : A 36 GLN : amide:sc= -0.29 X(o=-0.29,f=-0.31) USER MOD Single : A 37 SER OG : rot 46:sc= 0.265 USER MOD Single : A 38 CYS SG : rot 180:sc= 0.06 USER MOD Single : A 41 SER OG : rot 105:sc= 0.469 USER MOD Single : A 45 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 48 ASN : amide:sc= -0.366 K(o=-0.37,f=-3.4!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 MET CE :methyl 146:sc= -2.22 (180deg=-5.49!) USER MOD Single : A 58 CYS SG : rot -170:sc= 0.0361 USER MOD Single : A 61 CYS SG : rot 154:sc= -2.95! USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 CYS SG : rot -170:sc= 0.0356 USER MOD Single : A 78 CYS SG : rot 180:sc= 0 USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N GLU A 3 12.573 -8.683 3.281 1.00 0.00 N ATOM 25 CA GLU A 3 12.885 -7.313 2.910 1.00 0.00 C ATOM 26 C GLU A 3 11.602 -6.485 2.814 1.00 0.00 C ATOM 27 O GLU A 3 10.577 -6.974 2.341 1.00 0.00 O ATOM 28 CB GLU A 3 13.668 -7.265 1.597 1.00 0.00 C ATOM 29 CG GLU A 3 12.800 -7.722 0.423 1.00 0.00 C ATOM 30 CD GLU A 3 13.573 -8.672 -0.494 1.00 0.00 C ATOM 31 OE1 GLU A 3 14.577 -8.268 -1.100 1.00 0.00 O ATOM 32 OE2 GLU A 3 13.098 -9.869 -0.566 1.00 0.00 O ATOM 0 HA GLU A 3 13.516 -6.881 3.687 1.00 0.00 H new ATOM 0 HB2 GLU A 3 14.023 -6.250 1.418 1.00 0.00 H new ATOM 0 HB3 GLU A 3 14.549 -7.902 1.672 1.00 0.00 H new ATOM 0 HG2 GLU A 3 11.907 -8.221 0.799 1.00 0.00 H new ATOM 0 HG3 GLU A 3 12.465 -6.854 -0.146 1.00 0.00 H new ATOM 40 N THR A 4 11.701 -5.245 3.269 1.00 0.00 N ATOM 41 CA THR A 4 10.561 -4.344 3.240 1.00 0.00 C ATOM 42 C THR A 4 10.023 -4.210 1.815 1.00 0.00 C ATOM 43 O THR A 4 10.708 -4.556 0.854 1.00 0.00 O ATOM 44 CB THR A 4 10.997 -3.011 3.852 1.00 0.00 C ATOM 45 OG1 THR A 4 12.200 -2.688 3.161 1.00 0.00 O ATOM 46 CG2 THR A 4 11.432 -3.151 5.313 1.00 0.00 C ATOM 0 H THR A 4 12.553 -4.843 3.660 1.00 0.00 H new ATOM 0 HA THR A 4 9.733 -4.735 3.831 1.00 0.00 H new ATOM 0 HB THR A 4 10.177 -2.296 3.785 1.00 0.00 H new ATOM 0 HG1 THR A 4 12.550 -1.836 3.495 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.731 -2.176 5.699 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.601 -3.536 5.905 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.274 -3.841 5.378 1.00 0.00 H new ATOM 54 N LEU A 5 8.800 -3.709 1.723 1.00 0.00 N ATOM 55 CA LEU A 5 8.161 -3.526 0.431 1.00 0.00 C ATOM 56 C LEU A 5 8.858 -2.390 -0.321 1.00 0.00 C ATOM 57 O LEU A 5 9.134 -2.508 -1.514 1.00 0.00 O ATOM 58 CB LEU A 5 6.655 -3.317 0.602 1.00 0.00 C ATOM 59 CG LEU A 5 5.774 -3.816 -0.545 1.00 0.00 C ATOM 60 CD1 LEU A 5 5.130 -5.160 -0.197 1.00 0.00 C ATOM 61 CD2 LEU A 5 4.733 -2.765 -0.935 1.00 0.00 C ATOM 0 H LEU A 5 8.234 -3.424 2.523 1.00 0.00 H new ATOM 0 HA LEU A 5 8.267 -4.424 -0.177 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.341 -3.816 1.519 1.00 0.00 H new ATOM 0 HB3 LEU A 5 6.469 -2.252 0.739 1.00 0.00 H new ATOM 0 HG LEU A 5 6.408 -3.979 -1.416 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.509 -5.492 -1.029 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.909 -5.899 -0.008 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.513 -5.048 0.694 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.120 -3.145 -1.752 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.098 -2.546 -0.077 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.238 -1.853 -1.254 1.00 0.00 H new ATOM 73 N ALA A 6 9.121 -1.315 0.407 1.00 0.00 N ATOM 74 CA ALA A 6 9.780 -0.159 -0.176 1.00 0.00 C ATOM 75 C ALA A 6 11.140 -0.581 -0.737 1.00 0.00 C ATOM 76 O ALA A 6 11.610 -0.017 -1.724 1.00 0.00 O ATOM 77 CB ALA A 6 9.901 0.945 0.877 1.00 0.00 C ATOM 0 H ALA A 6 8.890 -1.220 1.396 1.00 0.00 H new ATOM 0 HA ALA A 6 9.192 0.241 -1.002 1.00 0.00 H new ATOM 0 HB1 ALA A 6 10.395 1.812 0.440 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.907 1.230 1.222 1.00 0.00 H new ATOM 0 HB3 ALA A 6 10.487 0.580 1.721 1.00 0.00 H new ATOM 83 N GLU A 7 11.733 -1.569 -0.084 1.00 0.00 N ATOM 84 CA GLU A 7 13.028 -2.073 -0.505 1.00 0.00 C ATOM 85 C GLU A 7 12.889 -2.880 -1.798 1.00 0.00 C ATOM 86 O GLU A 7 13.653 -2.684 -2.742 1.00 0.00 O ATOM 87 CB GLU A 7 13.676 -2.913 0.598 1.00 0.00 C ATOM 88 CG GLU A 7 15.064 -3.396 0.176 1.00 0.00 C ATOM 89 CD GLU A 7 15.662 -4.333 1.228 1.00 0.00 C ATOM 90 OE1 GLU A 7 15.482 -4.107 2.434 1.00 0.00 O ATOM 91 OE2 GLU A 7 16.334 -5.327 0.754 1.00 0.00 O ATOM 0 H GLU A 7 11.340 -2.034 0.734 1.00 0.00 H new ATOM 0 HA GLU A 7 13.681 -1.222 -0.699 1.00 0.00 H new ATOM 0 HB2 GLU A 7 13.755 -2.322 1.511 1.00 0.00 H new ATOM 0 HB3 GLU A 7 13.043 -3.770 0.826 1.00 0.00 H new ATOM 0 HG2 GLU A 7 14.998 -3.913 -0.781 1.00 0.00 H new ATOM 0 HG3 GLU A 7 15.722 -2.540 0.030 1.00 0.00 H new ATOM 99 N PHE A 8 11.909 -3.772 -1.799 1.00 0.00 N ATOM 100 CA PHE A 8 11.660 -4.609 -2.960 1.00 0.00 C ATOM 101 C PHE A 8 11.402 -3.758 -4.205 1.00 0.00 C ATOM 102 O PHE A 8 11.743 -4.159 -5.317 1.00 0.00 O ATOM 103 CB PHE A 8 10.410 -5.437 -2.654 1.00 0.00 C ATOM 104 CG PHE A 8 9.954 -6.326 -3.813 1.00 0.00 C ATOM 105 CD1 PHE A 8 10.688 -7.418 -4.161 1.00 0.00 C ATOM 106 CD2 PHE A 8 8.816 -6.025 -4.494 1.00 0.00 C ATOM 107 CE1 PHE A 8 10.265 -8.243 -5.236 1.00 0.00 C ATOM 108 CE2 PHE A 8 8.394 -6.851 -5.569 1.00 0.00 C ATOM 109 CZ PHE A 8 9.127 -7.942 -5.918 1.00 0.00 C ATOM 0 H PHE A 8 11.278 -3.933 -1.014 1.00 0.00 H new ATOM 0 HA PHE A 8 12.527 -5.239 -3.158 1.00 0.00 H new ATOM 0 HB2 PHE A 8 10.606 -6.064 -1.784 1.00 0.00 H new ATOM 0 HB3 PHE A 8 9.597 -4.763 -2.385 1.00 0.00 H new ATOM 0 HD1 PHE A 8 11.592 -7.657 -3.620 1.00 0.00 H new ATOM 0 HD2 PHE A 8 8.234 -5.158 -4.217 1.00 0.00 H new ATOM 0 HE1 PHE A 8 10.847 -9.110 -5.513 1.00 0.00 H new ATOM 0 HE2 PHE A 8 7.490 -6.613 -6.110 1.00 0.00 H new ATOM 0 HZ PHE A 8 8.806 -8.569 -6.736 1.00 0.00 H new ATOM 119 N HIS A 9 10.802 -2.599 -3.976 1.00 0.00 N ATOM 120 CA HIS A 9 10.495 -1.687 -5.065 1.00 0.00 C ATOM 121 C HIS A 9 11.749 -0.896 -5.442 1.00 0.00 C ATOM 122 O HIS A 9 11.836 -0.350 -6.540 1.00 0.00 O ATOM 123 CB HIS A 9 9.312 -0.787 -4.703 1.00 0.00 C ATOM 124 CG HIS A 9 7.963 -1.432 -4.911 1.00 0.00 C ATOM 125 ND1 HIS A 9 7.338 -2.194 -3.939 1.00 0.00 N ATOM 126 CD2 HIS A 9 7.126 -1.420 -5.988 1.00 0.00 C ATOM 127 CE1 HIS A 9 6.178 -2.617 -4.421 1.00 0.00 C ATOM 128 NE2 HIS A 9 6.049 -2.137 -5.691 1.00 0.00 N ATOM 0 H HIS A 9 10.520 -2.271 -3.052 1.00 0.00 H new ATOM 0 HA HIS A 9 10.189 -2.255 -5.944 1.00 0.00 H new ATOM 0 HB2 HIS A 9 9.403 -0.487 -3.659 1.00 0.00 H new ATOM 0 HB3 HIS A 9 9.364 0.123 -5.301 1.00 0.00 H new ATOM 0 HD1 HIS A 9 7.707 -2.396 -3.010 1.00 0.00 H new ATOM 0 HD2 HIS A 9 7.309 -0.913 -6.924 1.00 0.00 H new ATOM 0 HE1 HIS A 9 5.461 -3.234 -3.900 1.00 0.00 H new ATOM 136 N VAL A 10 12.689 -0.859 -4.508 1.00 0.00 N ATOM 137 CA VAL A 10 13.934 -0.143 -4.728 1.00 0.00 C ATOM 138 C VAL A 10 14.839 -0.972 -5.643 1.00 0.00 C ATOM 139 O VAL A 10 15.323 -0.475 -6.659 1.00 0.00 O ATOM 140 CB VAL A 10 14.588 0.194 -3.387 1.00 0.00 C ATOM 141 CG1 VAL A 10 16.084 0.465 -3.559 1.00 0.00 C ATOM 142 CG2 VAL A 10 13.889 1.380 -2.719 1.00 0.00 C ATOM 0 H VAL A 10 12.613 -1.313 -3.598 1.00 0.00 H new ATOM 0 HA VAL A 10 13.745 0.806 -5.230 1.00 0.00 H new ATOM 0 HB VAL A 10 14.478 -0.671 -2.734 1.00 0.00 H new ATOM 0 HG11 VAL A 10 16.525 0.702 -2.591 1.00 0.00 H new ATOM 0 HG12 VAL A 10 16.569 -0.420 -3.971 1.00 0.00 H new ATOM 0 HG13 VAL A 10 16.226 1.306 -4.238 1.00 0.00 H new ATOM 0 HG21 VAL A 10 14.373 1.599 -1.767 1.00 0.00 H new ATOM 0 HG22 VAL A 10 13.953 2.253 -3.368 1.00 0.00 H new ATOM 0 HG23 VAL A 10 12.842 1.134 -2.545 1.00 0.00 H new ATOM 152 N GLU A 11 15.040 -2.221 -5.249 1.00 0.00 N ATOM 153 CA GLU A 11 15.877 -3.123 -6.021 1.00 0.00 C ATOM 154 C GLU A 11 15.456 -3.111 -7.492 1.00 0.00 C ATOM 155 O GLU A 11 16.275 -3.353 -8.377 1.00 0.00 O ATOM 156 CB GLU A 11 15.829 -4.541 -5.448 1.00 0.00 C ATOM 157 CG GLU A 11 16.827 -5.455 -6.161 1.00 0.00 C ATOM 158 CD GLU A 11 16.174 -6.782 -6.552 1.00 0.00 C ATOM 159 OE1 GLU A 11 15.654 -6.912 -7.670 1.00 0.00 O ATOM 160 OE2 GLU A 11 16.219 -7.699 -5.646 1.00 0.00 O ATOM 0 H GLU A 11 14.638 -2.629 -4.405 1.00 0.00 H new ATOM 0 HA GLU A 11 16.908 -2.775 -5.956 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.053 -4.514 -4.382 1.00 0.00 H new ATOM 0 HB3 GLU A 11 14.822 -4.945 -5.552 1.00 0.00 H new ATOM 0 HG2 GLU A 11 17.209 -4.957 -7.052 1.00 0.00 H new ATOM 0 HG3 GLU A 11 17.681 -5.644 -5.511 1.00 0.00 H new ATOM 168 N MET A 12 14.180 -2.827 -7.706 1.00 0.00 N ATOM 169 CA MET A 12 13.641 -2.781 -9.055 1.00 0.00 C ATOM 170 C MET A 12 13.567 -1.341 -9.566 1.00 0.00 C ATOM 171 O MET A 12 12.868 -1.059 -10.539 1.00 0.00 O ATOM 172 CB MET A 12 12.241 -3.399 -9.066 1.00 0.00 C ATOM 173 CG MET A 12 11.200 -2.410 -8.537 1.00 0.00 C ATOM 174 SD MET A 12 9.557 -3.054 -8.800 1.00 0.00 S ATOM 175 CE MET A 12 9.634 -4.523 -7.789 1.00 0.00 C ATOM 0 H MET A 12 13.504 -2.627 -6.969 1.00 0.00 H new ATOM 0 HA MET A 12 14.303 -3.346 -9.711 1.00 0.00 H new ATOM 0 HB2 MET A 12 11.980 -3.699 -10.081 1.00 0.00 H new ATOM 0 HB3 MET A 12 12.233 -4.302 -8.455 1.00 0.00 H new ATOM 0 HG2 MET A 12 11.363 -2.231 -7.474 1.00 0.00 H new ATOM 0 HG3 MET A 12 11.308 -1.450 -9.042 1.00 0.00 H new ATOM 0 HE1 MET A 12 8.634 -4.943 -7.681 1.00 0.00 H new ATOM 0 HE2 MET A 12 10.286 -5.257 -8.262 1.00 0.00 H new ATOM 0 HE3 MET A 12 10.029 -4.268 -6.806 1.00 0.00 H new ATOM 185 N GLY A 13 14.298 -0.468 -8.889 1.00 0.00 N ATOM 186 CA GLY A 13 14.325 0.936 -9.263 1.00 0.00 C ATOM 187 C GLY A 13 15.210 1.741 -8.309 1.00 0.00 C ATOM 188 O GLY A 13 16.408 1.891 -8.547 1.00 0.00 O ATOM 0 H GLY A 13 14.876 -0.706 -8.083 1.00 0.00 H new ATOM 0 HA2 GLY A 13 14.697 1.037 -10.283 1.00 0.00 H new ATOM 0 HA3 GLY A 13 13.312 1.338 -9.252 1.00 0.00 H new ATOM 192 N GLY A 14 14.587 2.237 -7.251 1.00 0.00 N ATOM 193 CA GLY A 14 15.304 3.022 -6.260 1.00 0.00 C ATOM 194 C GLY A 14 14.335 3.670 -5.268 1.00 0.00 C ATOM 195 O GLY A 14 13.171 3.281 -5.189 1.00 0.00 O ATOM 0 H GLY A 14 13.593 2.111 -7.058 1.00 0.00 H new ATOM 0 HA2 GLY A 14 16.006 2.384 -5.724 1.00 0.00 H new ATOM 0 HA3 GLY A 14 15.891 3.794 -6.758 1.00 0.00 H new ATOM 199 N CYS A 15 14.852 4.646 -4.538 1.00 0.00 N ATOM 200 CA CYS A 15 14.048 5.352 -3.554 1.00 0.00 C ATOM 201 C CYS A 15 13.146 6.343 -4.293 1.00 0.00 C ATOM 202 O CYS A 15 12.171 6.839 -3.730 1.00 0.00 O ATOM 203 CB CYS A 15 14.918 6.045 -2.504 1.00 0.00 C ATOM 204 SG CYS A 15 15.886 4.913 -1.440 1.00 0.00 S ATOM 0 H CYS A 15 15.818 4.965 -4.608 1.00 0.00 H new ATOM 0 HA CYS A 15 13.431 4.640 -3.006 1.00 0.00 H new ATOM 0 HB2 CYS A 15 15.606 6.721 -3.012 1.00 0.00 H new ATOM 0 HB3 CYS A 15 14.278 6.659 -1.870 1.00 0.00 H new ATOM 0 HG CYS A 15 16.586 5.607 -0.592 1.00 0.00 H new ATOM 209 N GLU A 16 13.504 6.602 -5.542 1.00 0.00 N ATOM 210 CA GLU A 16 12.740 7.525 -6.363 1.00 0.00 C ATOM 211 C GLU A 16 11.562 6.801 -7.019 1.00 0.00 C ATOM 212 O GLU A 16 10.945 7.325 -7.946 1.00 0.00 O ATOM 213 CB GLU A 16 13.630 8.189 -7.416 1.00 0.00 C ATOM 214 CG GLU A 16 14.752 8.993 -6.756 1.00 0.00 C ATOM 215 CD GLU A 16 15.965 8.107 -6.467 1.00 0.00 C ATOM 216 OE1 GLU A 16 16.556 7.542 -7.400 1.00 0.00 O ATOM 217 OE2 GLU A 16 16.290 8.016 -5.222 1.00 0.00 O ATOM 0 H GLU A 16 14.313 6.189 -6.005 1.00 0.00 H new ATOM 0 HA GLU A 16 12.346 8.312 -5.720 1.00 0.00 H new ATOM 0 HB2 GLU A 16 14.058 7.428 -8.068 1.00 0.00 H new ATOM 0 HB3 GLU A 16 13.028 8.845 -8.045 1.00 0.00 H new ATOM 0 HG2 GLU A 16 15.046 9.816 -7.407 1.00 0.00 H new ATOM 0 HG3 GLU A 16 14.390 9.434 -5.827 1.00 0.00 H new ATOM 225 N ASN A 17 11.285 5.609 -6.512 1.00 0.00 N ATOM 226 CA ASN A 17 10.192 4.808 -7.037 1.00 0.00 C ATOM 227 C ASN A 17 8.861 5.409 -6.583 1.00 0.00 C ATOM 228 O ASN A 17 7.838 5.232 -7.243 1.00 0.00 O ATOM 229 CB ASN A 17 10.263 3.371 -6.518 1.00 0.00 C ATOM 230 CG ASN A 17 9.892 2.372 -7.615 1.00 0.00 C ATOM 231 OD1 ASN A 17 10.737 1.747 -8.234 1.00 0.00 O ATOM 232 ND2 ASN A 17 8.583 2.256 -7.821 1.00 0.00 N ATOM 0 H ASN A 17 11.798 5.178 -5.743 1.00 0.00 H new ATOM 0 HA ASN A 17 10.270 4.803 -8.124 1.00 0.00 H new ATOM 0 HB2 ASN A 17 11.269 3.161 -6.155 1.00 0.00 H new ATOM 0 HB3 ASN A 17 9.588 3.253 -5.671 1.00 0.00 H new ATOM 0 HD21 ASN A 17 8.234 1.614 -8.532 1.00 0.00 H new ATOM 0 HD22 ASN A 17 7.929 2.809 -7.267 1.00 0.00 H new ATOM 239 N CYS A 18 8.917 6.109 -5.459 1.00 0.00 N ATOM 240 CA CYS A 18 7.728 6.738 -4.909 1.00 0.00 C ATOM 241 C CYS A 18 8.150 8.031 -4.208 1.00 0.00 C ATOM 242 O CYS A 18 7.448 8.518 -3.322 1.00 0.00 O ATOM 243 CB CYS A 18 6.975 5.797 -3.966 1.00 0.00 C ATOM 244 SG CYS A 18 7.224 4.060 -4.486 1.00 0.00 S ATOM 0 H CYS A 18 9.767 6.254 -4.914 1.00 0.00 H new ATOM 0 HA CYS A 18 7.032 6.973 -5.714 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.328 5.934 -2.944 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.912 6.038 -3.971 1.00 0.00 H new ATOM 0 HG CYS A 18 6.583 3.269 -3.678 1.00 0.00 H new ATOM 249 N HIS A 19 9.293 8.550 -4.631 1.00 0.00 N ATOM 250 CA HIS A 19 9.816 9.777 -4.055 1.00 0.00 C ATOM 251 C HIS A 19 10.446 10.633 -5.155 1.00 0.00 C ATOM 252 O HIS A 19 11.237 10.138 -5.956 1.00 0.00 O ATOM 253 CB HIS A 19 10.788 9.470 -2.913 1.00 0.00 C ATOM 254 CG HIS A 19 10.153 8.763 -1.740 1.00 0.00 C ATOM 255 ND1 HIS A 19 8.902 9.097 -1.250 1.00 0.00 N ATOM 256 CD2 HIS A 19 10.608 7.737 -0.965 1.00 0.00 C ATOM 257 CE1 HIS A 19 8.628 8.302 -0.226 1.00 0.00 C ATOM 258 NE2 HIS A 19 9.686 7.461 -0.051 1.00 0.00 N ATOM 0 H HIS A 19 9.872 8.143 -5.366 1.00 0.00 H new ATOM 0 HA HIS A 19 9.001 10.353 -3.617 1.00 0.00 H new ATOM 0 HB2 HIS A 19 11.602 8.855 -3.298 1.00 0.00 H new ATOM 0 HB3 HIS A 19 11.231 10.403 -2.565 1.00 0.00 H new ATOM 0 HD2 HIS A 19 11.557 7.234 -1.076 1.00 0.00 H new ATOM 0 HE1 HIS A 19 7.725 8.318 0.366 1.00 0.00 H new ATOM 0 HE2 HIS A 19 9.758 6.738 0.665 1.00 0.00 H new ATOM 266 N ALA A 20 10.070 11.904 -5.160 1.00 0.00 N ATOM 267 CA ALA A 20 10.588 12.834 -6.149 1.00 0.00 C ATOM 268 C ALA A 20 11.841 13.515 -5.595 1.00 0.00 C ATOM 269 O ALA A 20 11.775 14.219 -4.589 1.00 0.00 O ATOM 270 CB ALA A 20 9.497 13.837 -6.527 1.00 0.00 C ATOM 0 H ALA A 20 9.413 12.311 -4.495 1.00 0.00 H new ATOM 0 HA ALA A 20 10.875 12.307 -7.059 1.00 0.00 H new ATOM 0 HB1 ALA A 20 9.885 14.535 -7.269 1.00 0.00 H new ATOM 0 HB2 ALA A 20 8.641 13.305 -6.943 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.185 14.388 -5.639 1.00 0.00 H new ATOM 276 N ASP A 21 12.953 13.282 -6.277 1.00 0.00 N ATOM 277 CA ASP A 21 14.219 13.865 -5.865 1.00 0.00 C ATOM 278 C ASP A 21 14.335 13.799 -4.341 1.00 0.00 C ATOM 279 O ASP A 21 14.828 14.733 -3.711 1.00 0.00 O ATOM 280 CB ASP A 21 14.311 15.334 -6.283 1.00 0.00 C ATOM 281 CG ASP A 21 14.712 15.568 -7.741 1.00 0.00 C ATOM 282 OD1 ASP A 21 15.322 14.700 -8.383 1.00 0.00 O ATOM 283 OD2 ASP A 21 14.369 16.714 -8.223 1.00 0.00 O ATOM 0 H ASP A 21 13.004 12.698 -7.112 1.00 0.00 H new ATOM 0 HA ASP A 21 15.020 13.303 -6.344 1.00 0.00 H new ATOM 0 HB2 ASP A 21 13.345 15.807 -6.107 1.00 0.00 H new ATOM 0 HB3 ASP A 21 15.033 15.835 -5.638 1.00 0.00 H new ATOM 289 N GLY A 22 13.872 12.685 -3.793 1.00 0.00 N ATOM 290 CA GLY A 22 13.917 12.484 -2.354 1.00 0.00 C ATOM 291 C GLY A 22 13.153 13.590 -1.622 1.00 0.00 C ATOM 292 O GLY A 22 13.733 14.329 -0.828 1.00 0.00 O ATOM 0 H GLY A 22 13.464 11.912 -4.319 1.00 0.00 H new ATOM 0 HA2 GLY A 22 13.487 11.514 -2.105 1.00 0.00 H new ATOM 0 HA3 GLY A 22 14.954 12.469 -2.017 1.00 0.00 H new ATOM 296 N GLU A 23 11.863 13.667 -1.915 1.00 0.00 N ATOM 297 CA GLU A 23 11.014 14.669 -1.295 1.00 0.00 C ATOM 298 C GLU A 23 9.617 14.099 -1.043 1.00 0.00 C ATOM 299 O GLU A 23 8.627 14.507 -1.645 1.00 0.00 O ATOM 300 CB GLU A 23 10.942 15.934 -2.152 1.00 0.00 C ATOM 301 CG GLU A 23 10.292 17.084 -1.380 1.00 0.00 C ATOM 302 CD GLU A 23 10.384 18.394 -2.167 1.00 0.00 C ATOM 303 OE1 GLU A 23 9.376 18.854 -2.725 1.00 0.00 O ATOM 304 OE2 GLU A 23 11.553 18.938 -2.185 1.00 0.00 O ATOM 0 H GLU A 23 11.386 13.052 -2.574 1.00 0.00 H new ATOM 0 HA GLU A 23 11.452 14.944 -0.336 1.00 0.00 H new ATOM 0 HB2 GLU A 23 11.945 16.223 -2.465 1.00 0.00 H new ATOM 0 HB3 GLU A 23 10.371 15.731 -3.058 1.00 0.00 H new ATOM 0 HG2 GLU A 23 9.247 16.848 -1.181 1.00 0.00 H new ATOM 0 HG3 GLU A 23 10.782 17.201 -0.414 1.00 0.00 H new ATOM 312 N PRO A 24 9.560 13.131 -0.124 1.00 0.00 N ATOM 313 CA PRO A 24 8.345 12.453 0.272 1.00 0.00 C ATOM 314 C PRO A 24 7.212 13.462 0.388 1.00 0.00 C ATOM 315 O PRO A 24 7.343 14.418 1.151 1.00 0.00 O ATOM 316 CB PRO A 24 8.667 11.833 1.630 1.00 0.00 C ATOM 317 CG PRO A 24 10.129 11.620 1.595 1.00 0.00 C ATOM 318 CD PRO A 24 10.705 12.627 0.603 1.00 0.00 C ATOM 0 HA PRO A 24 8.027 11.698 -0.447 1.00 0.00 H new ATOM 0 HB2 PRO A 24 8.381 12.495 2.448 1.00 0.00 H new ATOM 0 HB3 PRO A 24 8.131 10.895 1.776 1.00 0.00 H new ATOM 0 HG2 PRO A 24 10.563 11.763 2.585 1.00 0.00 H new ATOM 0 HG3 PRO A 24 10.363 10.600 1.289 1.00 0.00 H new ATOM 0 HD2 PRO A 24 11.232 13.431 1.117 1.00 0.00 H new ATOM 0 HD3 PRO A 24 11.422 12.154 -0.068 1.00 0.00 H new ATOM 326 N SER A 25 6.139 13.239 -0.357 1.00 0.00 N ATOM 327 CA SER A 25 5.002 14.143 -0.322 1.00 0.00 C ATOM 328 C SER A 25 4.594 14.415 1.128 1.00 0.00 C ATOM 329 O SER A 25 4.970 13.670 2.032 1.00 0.00 O ATOM 330 CB SER A 25 3.819 13.572 -1.107 1.00 0.00 C ATOM 331 OG SER A 25 3.192 14.559 -1.920 1.00 0.00 O ATOM 0 H SER A 25 6.033 12.445 -0.989 1.00 0.00 H new ATOM 0 HA SER A 25 5.297 15.081 -0.793 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.163 12.750 -1.735 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.089 13.158 -0.412 1.00 0.00 H new ATOM 0 HG SER A 25 2.373 14.871 -1.482 1.00 0.00 H new ATOM 337 N LYS A 26 3.832 15.484 1.304 1.00 0.00 N ATOM 338 CA LYS A 26 3.369 15.864 2.628 1.00 0.00 C ATOM 339 C LYS A 26 1.847 15.724 2.692 1.00 0.00 C ATOM 340 O LYS A 26 1.172 16.529 3.331 1.00 0.00 O ATOM 341 CB LYS A 26 3.874 17.262 2.991 1.00 0.00 C ATOM 342 CG LYS A 26 3.210 18.329 2.118 1.00 0.00 C ATOM 343 CD LYS A 26 3.977 19.650 2.189 1.00 0.00 C ATOM 344 CE LYS A 26 3.403 20.671 1.204 1.00 0.00 C ATOM 345 NZ LYS A 26 4.422 21.687 0.858 1.00 0.00 N ATOM 0 H LYS A 26 3.523 16.099 0.551 1.00 0.00 H new ATOM 0 HA LYS A 26 3.782 15.195 3.382 1.00 0.00 H new ATOM 0 HB2 LYS A 26 3.667 17.466 4.041 1.00 0.00 H new ATOM 0 HB3 LYS A 26 4.956 17.306 2.865 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.168 17.984 1.085 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.182 18.483 2.445 1.00 0.00 H new ATOM 0 HD2 LYS A 26 3.928 20.049 3.202 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.030 19.476 1.966 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.066 20.163 0.300 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.531 21.157 1.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 4.016 22.372 0.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.724 22.183 1.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.243 21.221 0.421 1.00 0.00 H new ATOM 358 N ASP A 27 1.351 14.695 2.020 1.00 0.00 N ATOM 359 CA ASP A 27 -0.079 14.439 1.992 1.00 0.00 C ATOM 360 C ASP A 27 -0.321 12.932 1.891 1.00 0.00 C ATOM 361 O ASP A 27 -0.910 12.333 2.790 1.00 0.00 O ATOM 362 CB ASP A 27 -0.734 15.105 0.780 1.00 0.00 C ATOM 363 CG ASP A 27 0.089 15.055 -0.509 1.00 0.00 C ATOM 364 OD1 ASP A 27 1.258 14.642 -0.505 1.00 0.00 O ATOM 365 OD2 ASP A 27 -0.526 15.470 -1.564 1.00 0.00 O ATOM 0 H ASP A 27 1.914 14.029 1.491 1.00 0.00 H new ATOM 0 HA ASP A 27 -0.512 14.846 2.906 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -1.696 14.627 0.598 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -0.937 16.148 1.023 1.00 0.00 H new ATOM 371 N GLY A 28 0.146 12.362 0.790 1.00 0.00 N ATOM 372 CA GLY A 28 -0.012 10.936 0.561 1.00 0.00 C ATOM 373 C GLY A 28 -0.648 10.667 -0.804 1.00 0.00 C ATOM 374 O GLY A 28 -0.284 9.710 -1.485 1.00 0.00 O ATOM 0 H GLY A 28 0.634 12.862 0.047 1.00 0.00 H new ATOM 0 HA2 GLY A 28 0.960 10.445 0.616 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -0.632 10.504 1.347 1.00 0.00 H new ATOM 378 N ALA A 29 -1.588 11.530 -1.164 1.00 0.00 N ATOM 379 CA ALA A 29 -2.278 11.398 -2.435 1.00 0.00 C ATOM 380 C ALA A 29 -1.248 11.335 -3.565 1.00 0.00 C ATOM 381 O ALA A 29 -1.381 10.584 -4.529 1.00 0.00 O ATOM 382 CB ALA A 29 -3.261 12.558 -2.606 1.00 0.00 C ATOM 0 H ALA A 29 -1.887 12.323 -0.597 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.856 10.474 -2.464 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.779 12.459 -3.560 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.989 12.541 -1.795 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.717 13.502 -2.585 1.00 0.00 H new ATOM 388 N TYR A 30 -0.204 12.155 -3.423 1.00 0.00 N ATOM 389 CA TYR A 30 0.857 12.216 -4.407 1.00 0.00 C ATOM 390 C TYR A 30 1.478 10.838 -4.585 1.00 0.00 C ATOM 391 O TYR A 30 1.700 10.427 -5.723 1.00 0.00 O ATOM 392 CB TYR A 30 1.907 13.228 -3.958 1.00 0.00 C ATOM 393 CG TYR A 30 2.974 13.491 -4.995 1.00 0.00 C ATOM 394 CD1 TYR A 30 2.614 13.697 -6.332 1.00 0.00 C ATOM 395 CD2 TYR A 30 4.321 13.527 -4.619 1.00 0.00 C ATOM 396 CE1 TYR A 30 3.603 13.939 -7.293 1.00 0.00 C ATOM 397 CE2 TYR A 30 5.310 13.769 -5.580 1.00 0.00 C ATOM 398 CZ TYR A 30 4.951 13.976 -6.917 1.00 0.00 C ATOM 399 OH TYR A 30 5.915 14.212 -7.853 1.00 0.00 O ATOM 0 H TYR A 30 -0.079 12.784 -2.630 1.00 0.00 H new ATOM 0 HA TYR A 30 0.450 12.534 -5.367 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.412 14.167 -3.711 1.00 0.00 H new ATOM 0 HB3 TYR A 30 2.380 12.867 -3.045 1.00 0.00 H new ATOM 0 HD1 TYR A 30 1.574 13.669 -6.622 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.598 13.368 -3.587 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.326 14.097 -8.325 1.00 0.00 H new ATOM 0 HE2 TYR A 30 6.350 13.796 -5.290 1.00 0.00 H new ATOM 0 HH TYR A 30 6.756 14.441 -7.406 1.00 0.00 H new ATOM 409 N GLU A 31 1.742 10.159 -3.478 1.00 0.00 N ATOM 410 CA GLU A 31 2.334 8.834 -3.536 1.00 0.00 C ATOM 411 C GLU A 31 1.349 7.838 -4.151 1.00 0.00 C ATOM 412 O GLU A 31 1.707 7.081 -5.051 1.00 0.00 O ATOM 413 CB GLU A 31 2.784 8.373 -2.148 1.00 0.00 C ATOM 414 CG GLU A 31 4.141 8.977 -1.783 1.00 0.00 C ATOM 415 CD GLU A 31 4.059 9.755 -0.467 1.00 0.00 C ATOM 416 OE1 GLU A 31 4.782 9.434 0.488 1.00 0.00 O ATOM 417 OE2 GLU A 31 3.208 10.724 -0.459 1.00 0.00 O ATOM 0 H GLU A 31 1.557 10.502 -2.536 1.00 0.00 H new ATOM 0 HA GLU A 31 3.218 8.881 -4.172 1.00 0.00 H new ATOM 0 HB2 GLU A 31 2.041 8.664 -1.406 1.00 0.00 H new ATOM 0 HB3 GLU A 31 2.848 7.285 -2.125 1.00 0.00 H new ATOM 0 HG2 GLU A 31 4.884 8.184 -1.695 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.475 9.640 -2.581 1.00 0.00 H new ATOM 425 N PHE A 32 0.127 7.872 -3.641 1.00 0.00 N ATOM 426 CA PHE A 32 -0.913 6.982 -4.129 1.00 0.00 C ATOM 427 C PHE A 32 -0.942 6.959 -5.659 1.00 0.00 C ATOM 428 O PHE A 32 -1.356 5.970 -6.261 1.00 0.00 O ATOM 429 CB PHE A 32 -2.247 7.527 -3.614 1.00 0.00 C ATOM 430 CG PHE A 32 -3.474 6.889 -4.267 1.00 0.00 C ATOM 431 CD1 PHE A 32 -3.458 5.570 -4.602 1.00 0.00 C ATOM 432 CD2 PHE A 32 -4.581 7.639 -4.514 1.00 0.00 C ATOM 433 CE1 PHE A 32 -4.597 4.978 -5.208 1.00 0.00 C ATOM 434 CE2 PHE A 32 -5.720 7.047 -5.120 1.00 0.00 C ATOM 435 CZ PHE A 32 -5.704 5.728 -5.455 1.00 0.00 C ATOM 0 H PHE A 32 -0.167 8.502 -2.895 1.00 0.00 H new ATOM 0 HA PHE A 32 -0.727 5.966 -3.780 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -2.300 7.371 -2.536 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -2.277 8.603 -3.782 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -2.579 4.974 -4.407 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.594 8.686 -4.249 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -4.584 3.931 -5.473 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -6.599 7.643 -5.315 1.00 0.00 H new ATOM 0 HZ PHE A 32 -6.570 5.277 -5.917 1.00 0.00 H new ATOM 445 N GLU A 33 -0.495 8.061 -6.243 1.00 0.00 N ATOM 446 CA GLU A 33 -0.465 8.181 -7.691 1.00 0.00 C ATOM 447 C GLU A 33 0.610 7.262 -8.276 1.00 0.00 C ATOM 448 O GLU A 33 0.391 6.620 -9.302 1.00 0.00 O ATOM 449 CB GLU A 33 -0.237 9.632 -8.117 1.00 0.00 C ATOM 450 CG GLU A 33 -1.504 10.228 -8.734 1.00 0.00 C ATOM 451 CD GLU A 33 -1.185 10.968 -10.035 1.00 0.00 C ATOM 452 OE1 GLU A 33 -0.163 11.666 -10.117 1.00 0.00 O ATOM 453 OE2 GLU A 33 -2.042 10.797 -10.983 1.00 0.00 O ATOM 0 H GLU A 33 -0.151 8.879 -5.740 1.00 0.00 H new ATOM 0 HA GLU A 33 -1.434 7.871 -8.082 1.00 0.00 H new ATOM 0 HB2 GLU A 33 0.065 10.225 -7.254 1.00 0.00 H new ATOM 0 HB3 GLU A 33 0.580 9.679 -8.838 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.225 9.435 -8.930 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -1.970 10.914 -8.026 1.00 0.00 H new ATOM 461 N GLN A 34 1.748 7.229 -7.599 1.00 0.00 N ATOM 462 CA GLN A 34 2.857 6.400 -8.039 1.00 0.00 C ATOM 463 C GLN A 34 2.412 4.942 -8.166 1.00 0.00 C ATOM 464 O GLN A 34 2.876 4.222 -9.049 1.00 0.00 O ATOM 465 CB GLN A 34 4.049 6.530 -7.089 1.00 0.00 C ATOM 466 CG GLN A 34 4.623 7.948 -7.119 1.00 0.00 C ATOM 467 CD GLN A 34 4.769 8.450 -8.557 1.00 0.00 C ATOM 468 OE1 GLN A 34 5.082 7.707 -9.472 1.00 0.00 O ATOM 469 NE2 GLN A 34 4.526 9.749 -8.703 1.00 0.00 N ATOM 0 H GLN A 34 1.926 7.763 -6.749 1.00 0.00 H new ATOM 0 HA GLN A 34 3.178 6.747 -9.021 1.00 0.00 H new ATOM 0 HB2 GLN A 34 3.738 6.281 -6.074 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.822 5.815 -7.370 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.972 8.620 -6.560 1.00 0.00 H new ATOM 0 HG3 GLN A 34 5.594 7.961 -6.625 1.00 0.00 H new ATOM 0 HE21 GLN A 34 4.268 10.314 -7.894 1.00 0.00 H new ATOM 0 HE22 GLN A 34 4.597 10.181 -9.624 1.00 0.00 H new ATOM 478 N CYS A 35 1.519 4.549 -7.269 1.00 0.00 N ATOM 479 CA CYS A 35 1.006 3.190 -7.269 1.00 0.00 C ATOM 480 C CYS A 35 -0.206 3.134 -8.201 1.00 0.00 C ATOM 481 O CYS A 35 -1.247 2.589 -7.838 1.00 0.00 O ATOM 482 CB CYS A 35 0.663 2.715 -5.856 1.00 0.00 C ATOM 483 SG CYS A 35 1.616 3.525 -4.521 1.00 0.00 S ATOM 0 H CYS A 35 1.138 5.149 -6.537 1.00 0.00 H new ATOM 0 HA CYS A 35 1.774 2.508 -7.633 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.399 2.884 -5.679 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.828 1.639 -5.800 1.00 0.00 H new ATOM 0 HG CYS A 35 1.485 4.815 -4.616 1.00 0.00 H new ATOM 488 N GLN A 36 -0.030 3.704 -9.384 1.00 0.00 N ATOM 489 CA GLN A 36 -1.096 3.725 -10.371 1.00 0.00 C ATOM 490 C GLN A 36 -0.514 3.650 -11.784 1.00 0.00 C ATOM 491 O GLN A 36 -0.682 4.575 -12.578 1.00 0.00 O ATOM 492 CB GLN A 36 -1.972 4.968 -10.204 1.00 0.00 C ATOM 493 CG GLN A 36 -3.410 4.582 -9.851 1.00 0.00 C ATOM 494 CD GLN A 36 -4.089 5.682 -9.033 1.00 0.00 C ATOM 495 OE1 GLN A 36 -5.158 6.168 -9.363 1.00 0.00 O ATOM 496 NE2 GLN A 36 -3.409 6.048 -7.950 1.00 0.00 N ATOM 0 H GLN A 36 0.835 4.155 -9.681 1.00 0.00 H new ATOM 0 HA GLN A 36 -1.728 2.851 -10.213 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -1.560 5.605 -9.421 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -1.964 5.550 -11.126 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -3.976 4.401 -10.765 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -3.412 3.650 -9.286 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -2.519 5.600 -7.731 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -3.778 6.776 -7.338 1.00 0.00 H new ATOM 505 N SER A 37 0.159 2.541 -12.054 1.00 0.00 N ATOM 506 CA SER A 37 0.767 2.334 -13.357 1.00 0.00 C ATOM 507 C SER A 37 1.128 0.858 -13.537 1.00 0.00 C ATOM 508 O SER A 37 0.467 0.140 -14.286 1.00 0.00 O ATOM 509 CB SER A 37 2.009 3.209 -13.531 1.00 0.00 C ATOM 510 OG SER A 37 1.733 4.385 -14.287 1.00 0.00 O ATOM 0 H SER A 37 0.296 1.777 -11.393 1.00 0.00 H new ATOM 0 HA SER A 37 0.044 2.621 -14.121 1.00 0.00 H new ATOM 0 HB2 SER A 37 2.394 3.490 -12.551 1.00 0.00 H new ATOM 0 HB3 SER A 37 2.791 2.634 -14.028 1.00 0.00 H new ATOM 0 HG SER A 37 0.904 4.795 -13.963 1.00 0.00 H new ATOM 516 N CYS A 38 2.176 0.449 -12.838 1.00 0.00 N ATOM 517 CA CYS A 38 2.633 -0.929 -12.911 1.00 0.00 C ATOM 518 C CYS A 38 1.585 -1.819 -12.240 1.00 0.00 C ATOM 519 O CYS A 38 1.650 -3.043 -12.340 1.00 0.00 O ATOM 520 CB CYS A 38 4.016 -1.100 -12.281 1.00 0.00 C ATOM 521 SG CYS A 38 5.079 0.328 -12.705 1.00 0.00 S ATOM 0 H CYS A 38 2.722 1.047 -12.218 1.00 0.00 H new ATOM 0 HA CYS A 38 2.743 -1.224 -13.955 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.923 -1.186 -11.198 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.475 -2.023 -12.636 1.00 0.00 H new ATOM 0 HG CYS A 38 6.250 0.173 -12.163 1.00 0.00 H new ATOM 526 N HIS A 39 0.645 -1.169 -11.570 1.00 0.00 N ATOM 527 CA HIS A 39 -0.415 -1.886 -10.882 1.00 0.00 C ATOM 528 C HIS A 39 -1.770 -1.487 -11.470 1.00 0.00 C ATOM 529 O HIS A 39 -2.263 -2.129 -12.397 1.00 0.00 O ATOM 530 CB HIS A 39 -0.334 -1.658 -9.372 1.00 0.00 C ATOM 531 CG HIS A 39 0.888 -2.264 -8.724 1.00 0.00 C ATOM 532 ND1 HIS A 39 1.140 -3.625 -8.724 1.00 0.00 N ATOM 533 CD2 HIS A 39 1.925 -1.680 -8.057 1.00 0.00 C ATOM 534 CE1 HIS A 39 2.280 -3.839 -8.083 1.00 0.00 C ATOM 535 NE2 HIS A 39 2.764 -2.633 -7.670 1.00 0.00 N ATOM 0 H HIS A 39 0.595 -0.153 -11.489 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.293 -2.958 -11.036 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -0.343 -0.586 -9.176 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.226 -2.075 -8.904 1.00 0.00 H new ATOM 0 HD2 HIS A 39 2.043 -0.622 -7.875 1.00 0.00 H new ATOM 0 HE1 HIS A 39 2.744 -4.800 -7.917 1.00 0.00 H new ATOM 0 HE2 HIS A 39 3.629 -2.487 -7.149 1.00 0.00 H new ATOM 543 N GLY A 40 -2.335 -0.429 -10.907 1.00 0.00 N ATOM 544 CA GLY A 40 -3.624 0.064 -11.363 1.00 0.00 C ATOM 545 C GLY A 40 -4.356 0.804 -10.243 1.00 0.00 C ATOM 546 O GLY A 40 -3.724 1.398 -9.370 1.00 0.00 O ATOM 0 H GLY A 40 -1.924 0.101 -10.139 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -3.482 0.732 -12.213 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -4.233 -0.770 -11.712 1.00 0.00 H new ATOM 550 N SER A 41 -5.678 0.745 -10.303 1.00 0.00 N ATOM 551 CA SER A 41 -6.503 1.403 -9.304 1.00 0.00 C ATOM 552 C SER A 41 -7.278 0.360 -8.496 1.00 0.00 C ATOM 553 O SER A 41 -7.569 -0.726 -8.995 1.00 0.00 O ATOM 554 CB SER A 41 -7.469 2.396 -9.954 1.00 0.00 C ATOM 555 OG SER A 41 -8.814 2.186 -9.533 1.00 0.00 O ATOM 0 H SER A 41 -6.199 0.251 -11.028 1.00 0.00 H new ATOM 0 HA SER A 41 -5.849 1.960 -8.634 1.00 0.00 H new ATOM 0 HB2 SER A 41 -7.166 3.413 -9.705 1.00 0.00 H new ATOM 0 HB3 SER A 41 -7.410 2.302 -11.038 1.00 0.00 H new ATOM 0 HG SER A 41 -9.070 2.884 -8.894 1.00 0.00 H new ATOM 561 N LEU A 42 -7.590 0.727 -7.262 1.00 0.00 N ATOM 562 CA LEU A 42 -8.326 -0.163 -6.380 1.00 0.00 C ATOM 563 C LEU A 42 -9.667 -0.519 -7.025 1.00 0.00 C ATOM 564 O LEU A 42 -10.220 -1.587 -6.767 1.00 0.00 O ATOM 565 CB LEU A 42 -8.458 0.452 -4.985 1.00 0.00 C ATOM 566 CG LEU A 42 -7.154 0.910 -4.328 1.00 0.00 C ATOM 567 CD1 LEU A 42 -7.359 2.213 -3.553 1.00 0.00 C ATOM 568 CD2 LEU A 42 -6.567 -0.195 -3.447 1.00 0.00 C ATOM 0 H LEU A 42 -7.347 1.629 -6.852 1.00 0.00 H new ATOM 0 HA LEU A 42 -7.781 -1.097 -6.240 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -9.130 1.308 -5.049 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -8.934 -0.279 -4.331 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.428 1.114 -5.115 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.417 2.516 -3.096 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -7.699 2.992 -4.235 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -8.107 2.060 -2.775 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -5.641 0.156 -2.992 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -7.280 -0.454 -2.665 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -6.361 -1.075 -4.056 1.00 0.00 H new ATOM 580 N ALA A 43 -10.152 0.397 -7.851 1.00 0.00 N ATOM 581 CA ALA A 43 -11.418 0.193 -8.534 1.00 0.00 C ATOM 582 C ALA A 43 -11.220 -0.804 -9.678 1.00 0.00 C ATOM 583 O ALA A 43 -12.175 -1.162 -10.365 1.00 0.00 O ATOM 584 CB ALA A 43 -11.957 1.540 -9.021 1.00 0.00 C ATOM 0 H ALA A 43 -9.691 1.282 -8.062 1.00 0.00 H new ATOM 0 HA ALA A 43 -12.158 -0.228 -7.854 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -12.907 1.388 -9.534 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -12.107 2.202 -8.168 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -11.242 1.991 -9.709 1.00 0.00 H new ATOM 590 N GLU A 44 -9.975 -1.224 -9.846 1.00 0.00 N ATOM 591 CA GLU A 44 -9.640 -2.172 -10.894 1.00 0.00 C ATOM 592 C GLU A 44 -8.986 -3.418 -10.294 1.00 0.00 C ATOM 593 O GLU A 44 -8.212 -4.101 -10.963 1.00 0.00 O ATOM 594 CB GLU A 44 -8.734 -1.530 -11.946 1.00 0.00 C ATOM 595 CG GLU A 44 -9.391 -1.561 -13.328 1.00 0.00 C ATOM 596 CD GLU A 44 -8.634 -0.669 -14.314 1.00 0.00 C ATOM 597 OE1 GLU A 44 -7.918 0.252 -13.894 1.00 0.00 O ATOM 598 OE2 GLU A 44 -8.809 -0.961 -15.559 1.00 0.00 O ATOM 0 H GLU A 44 -9.186 -0.925 -9.273 1.00 0.00 H new ATOM 0 HA GLU A 44 -10.562 -2.473 -11.392 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -8.518 -0.499 -11.665 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -7.781 -2.057 -11.981 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -9.413 -2.585 -13.701 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -10.426 -1.227 -13.250 1.00 0.00 H new ATOM 606 N MET A 45 -9.320 -3.676 -9.038 1.00 0.00 N ATOM 607 CA MET A 45 -8.774 -4.828 -8.340 1.00 0.00 C ATOM 608 C MET A 45 -9.891 -5.758 -7.860 1.00 0.00 C ATOM 609 O MET A 45 -11.056 -5.561 -8.200 1.00 0.00 O ATOM 610 CB MET A 45 -7.953 -4.355 -7.139 1.00 0.00 C ATOM 611 CG MET A 45 -6.772 -3.492 -7.588 1.00 0.00 C ATOM 612 SD MET A 45 -5.483 -3.531 -6.354 1.00 0.00 S ATOM 613 CE MET A 45 -4.643 -2.003 -6.734 1.00 0.00 C ATOM 0 H MET A 45 -9.962 -3.107 -8.486 1.00 0.00 H new ATOM 0 HA MET A 45 -8.138 -5.381 -9.032 1.00 0.00 H new ATOM 0 HB2 MET A 45 -8.588 -3.784 -6.462 1.00 0.00 H new ATOM 0 HB3 MET A 45 -7.587 -5.217 -6.582 1.00 0.00 H new ATOM 0 HG2 MET A 45 -6.386 -3.856 -8.540 1.00 0.00 H new ATOM 0 HG3 MET A 45 -7.102 -2.466 -7.749 1.00 0.00 H new ATOM 0 HE1 MET A 45 -3.804 -1.870 -6.051 1.00 0.00 H new ATOM 0 HE2 MET A 45 -4.275 -2.035 -7.760 1.00 0.00 H new ATOM 0 HE3 MET A 45 -5.336 -1.169 -6.623 1.00 0.00 H new ATOM 623 N ASP A 46 -9.494 -6.752 -7.079 1.00 0.00 N ATOM 624 CA ASP A 46 -10.447 -7.713 -6.549 1.00 0.00 C ATOM 625 C ASP A 46 -11.608 -6.965 -5.891 1.00 0.00 C ATOM 626 O ASP A 46 -11.622 -5.735 -5.863 1.00 0.00 O ATOM 627 CB ASP A 46 -9.798 -8.605 -5.490 1.00 0.00 C ATOM 628 CG ASP A 46 -8.386 -8.189 -5.070 1.00 0.00 C ATOM 629 OD1 ASP A 46 -8.105 -7.996 -3.878 1.00 0.00 O ATOM 630 OD2 ASP A 46 -7.545 -8.061 -6.040 1.00 0.00 O ATOM 0 H ASP A 46 -8.526 -6.913 -6.801 1.00 0.00 H new ATOM 0 HA ASP A 46 -10.797 -8.331 -7.376 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -10.435 -8.616 -4.606 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -9.762 -9.626 -5.869 1.00 0.00 H new ATOM 636 N ASP A 47 -12.553 -7.738 -5.378 1.00 0.00 N ATOM 637 CA ASP A 47 -13.715 -7.164 -4.722 1.00 0.00 C ATOM 638 C ASP A 47 -13.363 -6.828 -3.272 1.00 0.00 C ATOM 639 O ASP A 47 -14.236 -6.466 -2.484 1.00 0.00 O ATOM 640 CB ASP A 47 -14.884 -8.152 -4.707 1.00 0.00 C ATOM 641 CG ASP A 47 -16.272 -7.511 -4.746 1.00 0.00 C ATOM 642 OD1 ASP A 47 -16.883 -7.374 -5.817 1.00 0.00 O ATOM 643 OD2 ASP A 47 -16.733 -7.139 -3.600 1.00 0.00 O ATOM 0 H ASP A 47 -12.538 -8.758 -5.403 1.00 0.00 H new ATOM 0 HA ASP A 47 -14.005 -6.270 -5.273 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -14.785 -8.822 -5.561 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -14.809 -8.767 -3.810 1.00 0.00 H new ATOM 649 N ASN A 48 -12.081 -6.958 -2.962 1.00 0.00 N ATOM 650 CA ASN A 48 -11.602 -6.673 -1.620 1.00 0.00 C ATOM 651 C ASN A 48 -10.916 -5.305 -1.609 1.00 0.00 C ATOM 652 O ASN A 48 -10.946 -4.600 -0.601 1.00 0.00 O ATOM 653 CB ASN A 48 -10.581 -7.718 -1.166 1.00 0.00 C ATOM 654 CG ASN A 48 -11.107 -9.135 -1.399 1.00 0.00 C ATOM 655 OD1 ASN A 48 -12.255 -9.349 -1.754 1.00 0.00 O ATOM 656 ND2 ASN A 48 -10.207 -10.089 -1.179 1.00 0.00 N ATOM 0 H ASN A 48 -11.359 -7.257 -3.618 1.00 0.00 H new ATOM 0 HA ASN A 48 -12.458 -6.689 -0.945 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -9.647 -7.579 -1.710 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -10.358 -7.578 -0.108 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -10.461 -11.069 -1.306 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -9.263 -9.841 -0.883 1.00 0.00 H new ATOM 663 N HIS A 49 -10.313 -4.971 -2.740 1.00 0.00 N ATOM 664 CA HIS A 49 -9.620 -3.701 -2.873 1.00 0.00 C ATOM 665 C HIS A 49 -10.615 -2.616 -3.291 1.00 0.00 C ATOM 666 O HIS A 49 -10.503 -1.468 -2.862 1.00 0.00 O ATOM 667 CB HIS A 49 -8.438 -3.825 -3.836 1.00 0.00 C ATOM 668 CG HIS A 49 -7.199 -4.424 -3.214 1.00 0.00 C ATOM 669 ND1 HIS A 49 -7.038 -5.786 -3.027 1.00 0.00 N ATOM 670 CD2 HIS A 49 -6.066 -3.833 -2.740 1.00 0.00 C ATOM 671 CE1 HIS A 49 -5.857 -5.993 -2.464 1.00 0.00 C ATOM 672 NE2 HIS A 49 -5.256 -4.781 -2.286 1.00 0.00 N ATOM 0 H HIS A 49 -10.290 -5.558 -3.574 1.00 0.00 H new ATOM 0 HA HIS A 49 -9.200 -3.409 -1.911 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -8.738 -4.438 -4.686 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -8.195 -2.837 -4.226 1.00 0.00 H new ATOM 0 HD1 HIS A 49 -7.714 -6.507 -3.280 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -5.862 -2.772 -2.735 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -5.442 -6.953 -2.193 1.00 0.00 H new ATOM 680 N LYS A 50 -11.564 -3.017 -4.123 1.00 0.00 N ATOM 681 CA LYS A 50 -12.578 -2.093 -4.604 1.00 0.00 C ATOM 682 C LYS A 50 -13.219 -1.380 -3.411 1.00 0.00 C ATOM 683 O LYS A 50 -13.056 -0.180 -3.205 1.00 0.00 O ATOM 684 CB LYS A 50 -13.583 -2.819 -5.500 1.00 0.00 C ATOM 685 CG LYS A 50 -13.066 -2.918 -6.937 1.00 0.00 C ATOM 686 CD LYS A 50 -14.221 -3.112 -7.922 1.00 0.00 C ATOM 687 CE LYS A 50 -14.798 -4.525 -7.819 1.00 0.00 C ATOM 688 NZ LYS A 50 -15.508 -4.887 -9.066 1.00 0.00 N ATOM 0 H LYS A 50 -11.653 -3.970 -4.477 1.00 0.00 H new ATOM 0 HA LYS A 50 -12.126 -1.324 -5.230 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -13.770 -3.819 -5.107 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -14.535 -2.289 -5.488 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -12.514 -2.014 -7.192 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -12.368 -3.751 -7.020 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -15.003 -2.380 -7.719 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -13.871 -2.931 -8.938 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -13.996 -5.239 -7.630 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -15.483 -4.584 -6.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -15.893 -5.849 -8.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -16.285 -4.216 -9.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -14.845 -4.851 -9.866 1.00 0.00 H new ATOM 701 N PRO A 51 -13.961 -2.159 -2.621 1.00 0.00 N ATOM 702 CA PRO A 51 -14.656 -1.696 -1.439 1.00 0.00 C ATOM 703 C PRO A 51 -13.891 -0.536 -0.819 1.00 0.00 C ATOM 704 O PRO A 51 -14.509 0.475 -0.490 1.00 0.00 O ATOM 705 CB PRO A 51 -14.679 -2.901 -0.501 1.00 0.00 C ATOM 706 CG PRO A 51 -14.661 -4.107 -1.490 1.00 0.00 C ATOM 707 CD PRO A 51 -14.173 -3.574 -2.835 1.00 0.00 C ATOM 0 HA PRO A 51 -15.662 -1.336 -1.652 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -13.817 -2.911 0.166 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -15.569 -2.907 0.129 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -14.002 -4.895 -1.125 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -15.656 -4.542 -1.586 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -13.253 -4.069 -3.145 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -14.909 -3.749 -3.620 1.00 0.00 H new ATOM 715 N HIS A 52 -12.584 -0.698 -0.671 1.00 0.00 N ATOM 716 CA HIS A 52 -11.761 0.348 -0.087 1.00 0.00 C ATOM 717 C HIS A 52 -11.574 1.479 -1.101 1.00 0.00 C ATOM 718 O HIS A 52 -11.774 2.648 -0.776 1.00 0.00 O ATOM 719 CB HIS A 52 -10.434 -0.222 0.417 1.00 0.00 C ATOM 720 CG HIS A 52 -10.577 -1.164 1.589 1.00 0.00 C ATOM 721 ND1 HIS A 52 -10.145 -2.478 1.551 1.00 0.00 N ATOM 722 CD2 HIS A 52 -11.106 -0.968 2.831 1.00 0.00 C ATOM 723 CE1 HIS A 52 -10.408 -3.039 2.723 1.00 0.00 C ATOM 724 NE2 HIS A 52 -11.004 -2.101 3.514 1.00 0.00 N ATOM 0 H HIS A 52 -12.075 -1.538 -0.945 1.00 0.00 H new ATOM 0 HA HIS A 52 -12.263 0.767 0.785 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -9.942 -0.748 -0.401 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -9.781 0.603 0.704 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -9.700 -2.937 0.756 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -11.535 -0.047 3.196 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -10.189 -4.059 3.002 1.00 0.00 H new ATOM 732 N ASP A 53 -11.192 1.090 -2.309 1.00 0.00 N ATOM 733 CA ASP A 53 -10.975 2.056 -3.372 1.00 0.00 C ATOM 734 C ASP A 53 -11.683 3.365 -3.018 1.00 0.00 C ATOM 735 O ASP A 53 -12.907 3.455 -3.096 1.00 0.00 O ATOM 736 CB ASP A 53 -11.548 1.553 -4.699 1.00 0.00 C ATOM 737 CG ASP A 53 -11.324 2.483 -5.893 1.00 0.00 C ATOM 738 OD1 ASP A 53 -12.221 2.677 -6.728 1.00 0.00 O ATOM 739 OD2 ASP A 53 -10.156 3.027 -5.950 1.00 0.00 O ATOM 0 H ASP A 53 -11.027 0.119 -2.575 1.00 0.00 H new ATOM 0 HA ASP A 53 -9.900 2.206 -3.477 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -11.105 0.583 -4.925 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -12.619 1.393 -4.578 1.00 0.00 H new ATOM 745 N GLY A 54 -10.882 4.349 -2.635 1.00 0.00 N ATOM 746 CA GLY A 54 -11.416 5.650 -2.269 1.00 0.00 C ATOM 747 C GLY A 54 -11.726 5.713 -0.772 1.00 0.00 C ATOM 748 O GLY A 54 -12.837 6.066 -0.379 1.00 0.00 O ATOM 0 H GLY A 54 -9.867 4.271 -2.570 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -10.698 6.428 -2.529 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -12.322 5.849 -2.841 1.00 0.00 H new ATOM 752 N LEU A 55 -10.725 5.365 0.023 1.00 0.00 N ATOM 753 CA LEU A 55 -10.877 5.377 1.468 1.00 0.00 C ATOM 754 C LEU A 55 -9.500 5.522 2.120 1.00 0.00 C ATOM 755 O LEU A 55 -9.213 6.536 2.753 1.00 0.00 O ATOM 756 CB LEU A 55 -11.652 4.144 1.936 1.00 0.00 C ATOM 757 CG LEU A 55 -13.176 4.283 1.970 1.00 0.00 C ATOM 758 CD1 LEU A 55 -13.831 3.004 2.494 1.00 0.00 C ATOM 759 CD2 LEU A 55 -13.596 5.514 2.774 1.00 0.00 C ATOM 0 H LEU A 55 -9.805 5.073 -0.306 1.00 0.00 H new ATOM 0 HA LEU A 55 -11.471 6.236 1.781 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -11.398 3.310 1.282 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -11.308 3.881 2.937 1.00 0.00 H new ATOM 0 HG LEU A 55 -13.529 4.430 0.949 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -14.914 3.129 2.508 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -13.571 2.169 1.843 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -13.476 2.801 3.504 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -14.683 5.589 2.782 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -13.231 5.423 3.797 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -13.174 6.409 2.317 1.00 0.00 H new ATOM 771 N LEU A 56 -8.685 4.492 1.942 1.00 0.00 N ATOM 772 CA LEU A 56 -7.346 4.492 2.505 1.00 0.00 C ATOM 773 C LEU A 56 -6.331 4.211 1.395 1.00 0.00 C ATOM 774 O LEU A 56 -6.650 3.547 0.411 1.00 0.00 O ATOM 775 CB LEU A 56 -7.259 3.515 3.680 1.00 0.00 C ATOM 776 CG LEU A 56 -7.040 2.046 3.315 1.00 0.00 C ATOM 777 CD1 LEU A 56 -6.052 1.383 4.277 1.00 0.00 C ATOM 778 CD2 LEU A 56 -8.370 1.293 3.251 1.00 0.00 C ATOM 0 H LEU A 56 -8.927 3.652 1.416 1.00 0.00 H new ATOM 0 HA LEU A 56 -7.106 5.472 2.917 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -6.445 3.832 4.331 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -8.179 3.592 4.260 1.00 0.00 H new ATOM 0 HG LEU A 56 -6.598 2.004 2.320 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -5.914 0.339 3.995 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -5.094 1.901 4.229 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -6.443 1.436 5.293 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -8.186 0.251 2.990 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -8.863 1.342 4.222 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -9.010 1.749 2.496 1.00 0.00 H new ATOM 790 N MET A 57 -5.128 4.732 1.592 1.00 0.00 N ATOM 791 CA MET A 57 -4.064 4.545 0.620 1.00 0.00 C ATOM 792 C MET A 57 -3.497 3.126 0.694 1.00 0.00 C ATOM 793 O MET A 57 -3.807 2.377 1.618 1.00 0.00 O ATOM 794 CB MET A 57 -2.947 5.557 0.885 1.00 0.00 C ATOM 795 CG MET A 57 -2.703 6.438 -0.342 1.00 0.00 C ATOM 796 SD MET A 57 -1.078 7.170 -0.254 1.00 0.00 S ATOM 797 CE MET A 57 -0.141 5.955 -1.166 1.00 0.00 C ATOM 0 H MET A 57 -4.867 5.283 2.410 1.00 0.00 H new ATOM 0 HA MET A 57 -4.476 4.699 -0.377 1.00 0.00 H new ATOM 0 HB2 MET A 57 -3.212 6.181 1.738 1.00 0.00 H new ATOM 0 HB3 MET A 57 -2.029 5.031 1.148 1.00 0.00 H new ATOM 0 HG2 MET A 57 -2.794 5.843 -1.251 1.00 0.00 H new ATOM 0 HG3 MET A 57 -3.461 7.220 -0.395 1.00 0.00 H new ATOM 0 HE1 MET A 57 0.656 6.451 -1.720 1.00 0.00 H new ATOM 0 HE2 MET A 57 0.293 5.235 -0.473 1.00 0.00 H new ATOM 0 HE3 MET A 57 -0.799 5.437 -1.863 1.00 0.00 H new ATOM 807 N CYS A 58 -2.674 2.800 -0.293 1.00 0.00 N ATOM 808 CA CYS A 58 -2.061 1.484 -0.351 1.00 0.00 C ATOM 809 C CYS A 58 -1.200 1.300 0.900 1.00 0.00 C ATOM 810 O CYS A 58 -1.537 0.507 1.778 1.00 0.00 O ATOM 811 CB CYS A 58 -1.249 1.295 -1.635 1.00 0.00 C ATOM 812 SG CYS A 58 -2.071 1.892 -3.157 1.00 0.00 S ATOM 0 H CYS A 58 -2.418 3.424 -1.058 1.00 0.00 H new ATOM 0 HA CYS A 58 -2.837 0.719 -0.373 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -0.297 1.814 -1.526 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -1.023 0.235 -1.753 1.00 0.00 H new ATOM 0 HG CYS A 58 -1.398 1.498 -4.197 1.00 0.00 H new ATOM 817 N ALA A 59 -0.105 2.045 0.942 1.00 0.00 N ATOM 818 CA ALA A 59 0.806 1.974 2.071 1.00 0.00 C ATOM 819 C ALA A 59 -0.001 1.830 3.364 1.00 0.00 C ATOM 820 O ALA A 59 0.257 0.931 4.163 1.00 0.00 O ATOM 821 CB ALA A 59 1.706 3.211 2.081 1.00 0.00 C ATOM 0 H ALA A 59 0.172 2.701 0.212 1.00 0.00 H new ATOM 0 HA ALA A 59 1.453 1.101 1.987 1.00 0.00 H new ATOM 0 HB1 ALA A 59 2.389 3.157 2.929 1.00 0.00 H new ATOM 0 HB2 ALA A 59 2.279 3.251 1.155 1.00 0.00 H new ATOM 0 HB3 ALA A 59 1.092 4.107 2.167 1.00 0.00 H new ATOM 827 N ASP A 60 -0.960 2.728 3.528 1.00 0.00 N ATOM 828 CA ASP A 60 -1.806 2.712 4.709 1.00 0.00 C ATOM 829 C ASP A 60 -2.095 1.263 5.105 1.00 0.00 C ATOM 830 O ASP A 60 -2.260 0.959 6.286 1.00 0.00 O ATOM 831 CB ASP A 60 -3.144 3.404 4.439 1.00 0.00 C ATOM 832 CG ASP A 60 -3.036 4.845 3.934 1.00 0.00 C ATOM 833 OD1 ASP A 60 -2.032 5.233 3.319 1.00 0.00 O ATOM 834 OD2 ASP A 60 -4.053 5.593 4.200 1.00 0.00 O ATOM 0 H ASP A 60 -1.170 3.472 2.863 1.00 0.00 H new ATOM 0 HA ASP A 60 -1.282 3.240 5.506 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -3.697 2.818 3.705 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -3.730 3.400 5.358 1.00 0.00 H new ATOM 840 N CYS A 61 -2.147 0.407 4.095 1.00 0.00 N ATOM 841 CA CYS A 61 -2.413 -1.004 4.323 1.00 0.00 C ATOM 842 C CYS A 61 -1.116 -1.781 4.090 1.00 0.00 C ATOM 843 O CYS A 61 -0.711 -2.585 4.928 1.00 0.00 O ATOM 844 CB CYS A 61 -3.552 -1.515 3.438 1.00 0.00 C ATOM 845 SG CYS A 61 -5.038 -1.839 4.455 1.00 0.00 S ATOM 0 H CYS A 61 -2.010 0.663 3.117 1.00 0.00 H new ATOM 0 HA CYS A 61 -2.745 -1.153 5.351 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -3.782 -0.780 2.667 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -3.245 -2.427 2.927 1.00 0.00 H new ATOM 0 HG CYS A 61 -6.102 -1.729 3.716 1.00 0.00 H new ATOM 850 N HIS A 62 -0.501 -1.514 2.947 1.00 0.00 N ATOM 851 CA HIS A 62 0.742 -2.178 2.593 1.00 0.00 C ATOM 852 C HIS A 62 1.926 -1.373 3.132 1.00 0.00 C ATOM 853 O HIS A 62 2.818 -0.993 2.375 1.00 0.00 O ATOM 854 CB HIS A 62 0.822 -2.413 1.083 1.00 0.00 C ATOM 855 CG HIS A 62 -0.242 -3.342 0.549 1.00 0.00 C ATOM 856 ND1 HIS A 62 -0.359 -4.660 0.956 1.00 0.00 N ATOM 857 CD2 HIS A 62 -1.234 -3.131 -0.363 1.00 0.00 C ATOM 858 CE1 HIS A 62 -1.379 -5.208 0.312 1.00 0.00 C ATOM 859 NE2 HIS A 62 -1.919 -4.259 -0.506 1.00 0.00 N ATOM 0 H HIS A 62 -0.840 -0.847 2.254 1.00 0.00 H new ATOM 0 HA HIS A 62 0.777 -3.164 3.057 1.00 0.00 H new ATOM 0 HB2 HIS A 62 0.742 -1.454 0.572 1.00 0.00 H new ATOM 0 HB3 HIS A 62 1.803 -2.823 0.841 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -1.429 -2.204 -0.881 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -1.722 -6.227 0.416 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -2.718 -4.394 -1.126 1.00 0.00 H new ATOM 867 N ALA A 63 1.895 -1.137 4.435 1.00 0.00 N ATOM 868 CA ALA A 63 2.955 -0.383 5.084 1.00 0.00 C ATOM 869 C ALA A 63 4.301 -0.772 4.469 1.00 0.00 C ATOM 870 O ALA A 63 4.920 -1.770 4.832 1.00 0.00 O ATOM 871 CB ALA A 63 2.909 -0.633 6.593 1.00 0.00 C ATOM 0 H ALA A 63 1.153 -1.454 5.059 1.00 0.00 H new ATOM 0 HA ALA A 63 2.817 0.687 4.927 1.00 0.00 H new ATOM 0 HB1 ALA A 63 3.704 -0.068 7.080 1.00 0.00 H new ATOM 0 HB2 ALA A 63 1.944 -0.313 6.985 1.00 0.00 H new ATOM 0 HB3 ALA A 63 3.047 -1.696 6.790 1.00 0.00 H new ATOM 877 N PRO A 64 4.746 0.051 3.517 1.00 0.00 N ATOM 878 CA PRO A 64 5.993 -0.125 2.804 1.00 0.00 C ATOM 879 C PRO A 64 7.159 0.013 3.773 1.00 0.00 C ATOM 880 O PRO A 64 7.966 -0.910 3.866 1.00 0.00 O ATOM 881 CB PRO A 64 6.010 0.994 1.765 1.00 0.00 C ATOM 882 CG PRO A 64 4.520 1.451 1.632 1.00 0.00 C ATOM 883 CD PRO A 64 4.044 1.233 3.066 1.00 0.00 C ATOM 0 HA PRO A 64 6.081 -1.106 2.338 1.00 0.00 H new ATOM 0 HB2 PRO A 64 6.648 1.818 2.084 1.00 0.00 H new ATOM 0 HB3 PRO A 64 6.400 0.640 0.811 1.00 0.00 H new ATOM 0 HG2 PRO A 64 4.430 2.491 1.317 1.00 0.00 H new ATOM 0 HG3 PRO A 64 3.963 0.851 0.913 1.00 0.00 H new ATOM 0 HD2 PRO A 64 4.275 2.093 3.694 1.00 0.00 H new ATOM 0 HD3 PRO A 64 2.964 1.090 3.106 1.00 0.00 H new ATOM 891 N HIS A 65 7.226 1.141 4.465 1.00 0.00 N ATOM 892 CA HIS A 65 8.300 1.373 5.415 1.00 0.00 C ATOM 893 C HIS A 65 7.962 0.699 6.747 1.00 0.00 C ATOM 894 O HIS A 65 7.855 1.365 7.775 1.00 0.00 O ATOM 895 CB HIS A 65 8.580 2.870 5.564 1.00 0.00 C ATOM 896 CG HIS A 65 9.255 3.491 4.363 1.00 0.00 C ATOM 897 ND1 HIS A 65 10.442 3.011 3.840 1.00 0.00 N ATOM 898 CD2 HIS A 65 8.896 4.556 3.591 1.00 0.00 C ATOM 899 CE1 HIS A 65 10.774 3.761 2.799 1.00 0.00 C ATOM 900 NE2 HIS A 65 9.814 4.718 2.647 1.00 0.00 N ATOM 0 H HIS A 65 6.554 1.904 4.386 1.00 0.00 H new ATOM 0 HA HIS A 65 9.221 0.925 5.043 1.00 0.00 H new ATOM 0 HB2 HIS A 65 7.639 3.389 5.748 1.00 0.00 H new ATOM 0 HB3 HIS A 65 9.207 3.026 6.442 1.00 0.00 H new ATOM 0 HD1 HIS A 65 10.972 2.215 4.195 1.00 0.00 H new ATOM 0 HD2 HIS A 65 8.014 5.165 3.725 1.00 0.00 H new ATOM 0 HE1 HIS A 65 11.650 3.636 2.180 1.00 0.00 H new ATOM 908 N GLU A 66 7.804 -0.615 6.684 1.00 0.00 N ATOM 909 CA GLU A 66 7.480 -1.387 7.872 1.00 0.00 C ATOM 910 C GLU A 66 7.194 -2.843 7.497 1.00 0.00 C ATOM 911 O GLU A 66 7.885 -3.752 7.953 1.00 0.00 O ATOM 912 CB GLU A 66 6.297 -0.771 8.620 1.00 0.00 C ATOM 913 CG GLU A 66 6.622 -0.589 10.104 1.00 0.00 C ATOM 914 CD GLU A 66 5.860 -1.603 10.961 1.00 0.00 C ATOM 915 OE1 GLU A 66 6.481 -2.370 11.712 1.00 0.00 O ATOM 916 OE2 GLU A 66 4.578 -1.576 10.827 1.00 0.00 O ATOM 0 H GLU A 66 7.894 -1.164 5.829 1.00 0.00 H new ATOM 0 HA GLU A 66 8.340 -1.367 8.541 1.00 0.00 H new ATOM 0 HB2 GLU A 66 6.045 0.193 8.178 1.00 0.00 H new ATOM 0 HB3 GLU A 66 5.421 -1.410 8.512 1.00 0.00 H new ATOM 0 HG2 GLU A 66 7.694 -0.707 10.262 1.00 0.00 H new ATOM 0 HG3 GLU A 66 6.363 0.423 10.415 1.00 0.00 H new ATOM 924 N ALA A 67 6.174 -3.018 6.669 1.00 0.00 N ATOM 925 CA ALA A 67 5.788 -4.347 6.228 1.00 0.00 C ATOM 926 C ALA A 67 6.937 -4.968 5.430 1.00 0.00 C ATOM 927 O ALA A 67 8.002 -4.368 5.299 1.00 0.00 O ATOM 928 CB ALA A 67 4.495 -4.260 5.416 1.00 0.00 C ATOM 0 H ALA A 67 5.603 -2.261 6.292 1.00 0.00 H new ATOM 0 HA ALA A 67 5.593 -4.994 7.083 1.00 0.00 H new ATOM 0 HB1 ALA A 67 4.205 -5.257 5.085 1.00 0.00 H new ATOM 0 HB2 ALA A 67 3.703 -3.839 6.036 1.00 0.00 H new ATOM 0 HB3 ALA A 67 4.653 -3.621 4.547 1.00 0.00 H new ATOM 934 N LYS A 68 6.680 -6.163 4.917 1.00 0.00 N ATOM 935 CA LYS A 68 7.679 -6.872 4.135 1.00 0.00 C ATOM 936 C LYS A 68 6.982 -7.694 3.050 1.00 0.00 C ATOM 937 O LYS A 68 5.971 -8.344 3.312 1.00 0.00 O ATOM 938 CB LYS A 68 8.585 -7.700 5.048 1.00 0.00 C ATOM 939 CG LYS A 68 8.730 -7.041 6.422 1.00 0.00 C ATOM 940 CD LYS A 68 9.513 -7.940 7.381 1.00 0.00 C ATOM 941 CE LYS A 68 8.809 -8.042 8.735 1.00 0.00 C ATOM 942 NZ LYS A 68 9.772 -8.418 9.794 1.00 0.00 N ATOM 0 H LYS A 68 5.795 -6.658 5.028 1.00 0.00 H new ATOM 0 HA LYS A 68 8.337 -6.167 3.627 1.00 0.00 H new ATOM 0 HB2 LYS A 68 8.173 -8.702 5.163 1.00 0.00 H new ATOM 0 HB3 LYS A 68 9.567 -7.810 4.588 1.00 0.00 H new ATOM 0 HG2 LYS A 68 9.240 -6.083 6.318 1.00 0.00 H new ATOM 0 HG3 LYS A 68 7.743 -6.834 6.836 1.00 0.00 H new ATOM 0 HD2 LYS A 68 9.620 -8.934 6.947 1.00 0.00 H new ATOM 0 HD3 LYS A 68 10.518 -7.542 7.519 1.00 0.00 H new ATOM 0 HE2 LYS A 68 8.343 -7.088 8.982 1.00 0.00 H new ATOM 0 HE3 LYS A 68 8.011 -8.783 8.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 9.277 -8.483 10.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 10.198 -9.339 9.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 10.519 -7.697 9.856 1.00 0.00 H new ATOM 955 N VAL A 69 7.550 -7.639 1.854 1.00 0.00 N ATOM 956 CA VAL A 69 6.995 -8.371 0.728 1.00 0.00 C ATOM 957 C VAL A 69 6.416 -9.698 1.223 1.00 0.00 C ATOM 958 O VAL A 69 7.079 -10.436 1.949 1.00 0.00 O ATOM 959 CB VAL A 69 8.061 -8.551 -0.355 1.00 0.00 C ATOM 960 CG1 VAL A 69 7.779 -9.795 -1.200 1.00 0.00 C ATOM 961 CG2 VAL A 69 8.165 -7.303 -1.234 1.00 0.00 C ATOM 0 H VAL A 69 8.389 -7.099 1.640 1.00 0.00 H new ATOM 0 HA VAL A 69 6.179 -7.810 0.273 1.00 0.00 H new ATOM 0 HB VAL A 69 9.022 -8.693 0.140 1.00 0.00 H new ATOM 0 HG11 VAL A 69 8.551 -9.900 -1.962 1.00 0.00 H new ATOM 0 HG12 VAL A 69 7.779 -10.677 -0.560 1.00 0.00 H new ATOM 0 HG13 VAL A 69 6.806 -9.695 -1.681 1.00 0.00 H new ATOM 0 HG21 VAL A 69 8.930 -7.457 -1.995 1.00 0.00 H new ATOM 0 HG22 VAL A 69 7.205 -7.116 -1.716 1.00 0.00 H new ATOM 0 HG23 VAL A 69 8.434 -6.445 -0.618 1.00 0.00 H new ATOM 971 N GLY A 70 5.185 -9.960 0.810 1.00 0.00 N ATOM 972 CA GLY A 70 4.509 -11.185 1.203 1.00 0.00 C ATOM 973 C GLY A 70 3.855 -11.034 2.578 1.00 0.00 C ATOM 974 O GLY A 70 3.849 -11.972 3.373 1.00 0.00 O ATOM 0 H GLY A 70 4.638 -9.345 0.207 1.00 0.00 H new ATOM 0 HA2 GLY A 70 3.751 -11.440 0.462 1.00 0.00 H new ATOM 0 HA3 GLY A 70 5.223 -12.008 1.225 1.00 0.00 H new ATOM 978 N GLU A 71 3.320 -9.845 2.816 1.00 0.00 N ATOM 979 CA GLU A 71 2.665 -9.559 4.081 1.00 0.00 C ATOM 980 C GLU A 71 1.145 -9.568 3.906 1.00 0.00 C ATOM 981 O GLU A 71 0.631 -9.096 2.893 1.00 0.00 O ATOM 982 CB GLU A 71 3.144 -8.225 4.657 1.00 0.00 C ATOM 983 CG GLU A 71 2.729 -7.059 3.757 1.00 0.00 C ATOM 984 CD GLU A 71 3.757 -6.832 2.647 1.00 0.00 C ATOM 985 OE1 GLU A 71 4.744 -6.110 2.854 1.00 0.00 O ATOM 986 OE2 GLU A 71 3.503 -7.437 1.536 1.00 0.00 O ATOM 0 H GLU A 71 3.327 -9.069 2.154 1.00 0.00 H new ATOM 0 HA GLU A 71 2.933 -10.341 4.792 1.00 0.00 H new ATOM 0 HB2 GLU A 71 2.728 -8.085 5.655 1.00 0.00 H new ATOM 0 HB3 GLU A 71 4.229 -8.239 4.763 1.00 0.00 H new ATOM 0 HG2 GLU A 71 1.753 -7.264 3.317 1.00 0.00 H new ATOM 0 HG3 GLU A 71 2.626 -6.153 4.354 1.00 0.00 H new ATOM 994 N LYS A 72 0.469 -10.109 4.908 1.00 0.00 N ATOM 995 CA LYS A 72 -0.982 -10.185 4.878 1.00 0.00 C ATOM 996 C LYS A 72 -1.556 -9.340 6.016 1.00 0.00 C ATOM 997 O LYS A 72 -1.777 -9.809 7.131 1.00 0.00 O ATOM 998 CB LYS A 72 -1.443 -11.644 4.902 1.00 0.00 C ATOM 999 CG LYS A 72 -1.296 -12.288 3.522 1.00 0.00 C ATOM 1000 CD LYS A 72 -2.625 -12.879 3.047 1.00 0.00 C ATOM 1001 CE LYS A 72 -2.720 -14.365 3.399 1.00 0.00 C ATOM 1002 NZ LYS A 72 -4.091 -14.868 3.155 1.00 0.00 N ATOM 0 H LYS A 72 0.899 -10.499 5.746 1.00 0.00 H new ATOM 0 HA LYS A 72 -1.366 -9.769 3.947 1.00 0.00 H new ATOM 0 HB2 LYS A 72 -0.857 -12.202 5.632 1.00 0.00 H new ATOM 0 HB3 LYS A 72 -2.484 -11.695 5.222 1.00 0.00 H new ATOM 0 HG2 LYS A 72 -0.948 -11.544 2.805 1.00 0.00 H new ATOM 0 HG3 LYS A 72 -0.539 -13.071 3.561 1.00 0.00 H new ATOM 0 HD2 LYS A 72 -3.453 -12.339 3.507 1.00 0.00 H new ATOM 0 HD3 LYS A 72 -2.720 -12.750 1.969 1.00 0.00 H new ATOM 0 HE2 LYS A 72 -2.006 -14.933 2.802 1.00 0.00 H new ATOM 0 HE3 LYS A 72 -2.452 -14.515 4.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 -4.139 -15.878 3.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 -4.765 -14.338 3.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 -4.333 -14.742 2.151 1.00 0.00 H new ATOM 1015 N PRO A 73 -1.798 -8.064 5.706 1.00 0.00 N ATOM 1016 CA PRO A 73 -2.341 -7.089 6.627 1.00 0.00 C ATOM 1017 C PRO A 73 -3.529 -7.690 7.365 1.00 0.00 C ATOM 1018 O PRO A 73 -4.385 -8.294 6.720 1.00 0.00 O ATOM 1019 CB PRO A 73 -2.778 -5.920 5.747 1.00 0.00 C ATOM 1020 CG PRO A 73 -1.761 -5.979 4.602 1.00 0.00 C ATOM 1021 CD PRO A 73 -1.551 -7.479 4.406 1.00 0.00 C ATOM 0 HA PRO A 73 -1.622 -6.774 7.384 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -3.801 -6.039 5.390 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -2.736 -4.971 6.281 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -2.142 -5.503 3.698 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -0.832 -5.472 4.861 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -2.234 -7.879 3.657 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -0.539 -7.694 4.062 1.00 0.00 H new ATOM 1029 N THR A 74 -3.560 -7.520 8.678 1.00 0.00 N ATOM 1030 CA THR A 74 -4.649 -8.056 9.477 1.00 0.00 C ATOM 1031 C THR A 74 -5.800 -7.051 9.552 1.00 0.00 C ATOM 1032 O THR A 74 -5.588 -5.883 9.877 1.00 0.00 O ATOM 1033 CB THR A 74 -4.087 -8.441 10.847 1.00 0.00 C ATOM 1034 OG1 THR A 74 -3.470 -7.245 11.317 1.00 0.00 O ATOM 1035 CG2 THR A 74 -2.932 -9.440 10.746 1.00 0.00 C ATOM 0 H THR A 74 -2.848 -7.018 9.209 1.00 0.00 H new ATOM 0 HA THR A 74 -5.071 -8.952 9.021 1.00 0.00 H new ATOM 0 HB THR A 74 -4.882 -8.866 11.460 1.00 0.00 H new ATOM 0 HG1 THR A 74 -4.078 -6.783 11.931 1.00 0.00 H new ATOM 0 HG21 THR A 74 -2.570 -9.680 11.746 1.00 0.00 H new ATOM 0 HG22 THR A 74 -3.280 -10.350 10.258 1.00 0.00 H new ATOM 0 HG23 THR A 74 -2.122 -9.002 10.162 1.00 0.00 H new ATOM 1043 N CYS A 75 -6.992 -7.541 9.248 1.00 0.00 N ATOM 1044 CA CYS A 75 -8.177 -6.699 9.278 1.00 0.00 C ATOM 1045 C CYS A 75 -8.402 -6.238 10.719 1.00 0.00 C ATOM 1046 O CYS A 75 -8.733 -5.078 10.959 1.00 0.00 O ATOM 1047 CB CYS A 75 -9.400 -7.424 8.713 1.00 0.00 C ATOM 1048 SG CYS A 75 -9.083 -8.395 7.194 1.00 0.00 S ATOM 0 H CYS A 75 -7.164 -8.510 8.980 1.00 0.00 H new ATOM 0 HA CYS A 75 -8.025 -5.829 8.639 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -9.795 -8.092 9.479 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -10.176 -6.688 8.502 1.00 0.00 H new ATOM 0 HG CYS A 75 -10.213 -8.791 6.688 1.00 0.00 H new ATOM 1053 N ASP A 76 -8.214 -7.170 11.642 1.00 0.00 N ATOM 1054 CA ASP A 76 -8.393 -6.874 13.053 1.00 0.00 C ATOM 1055 C ASP A 76 -7.769 -5.513 13.367 1.00 0.00 C ATOM 1056 O ASP A 76 -8.192 -4.832 14.300 1.00 0.00 O ATOM 1057 CB ASP A 76 -7.704 -7.924 13.927 1.00 0.00 C ATOM 1058 CG ASP A 76 -8.573 -8.505 15.044 1.00 0.00 C ATOM 1059 OD1 ASP A 76 -9.596 -7.919 15.429 1.00 0.00 O ATOM 1060 OD2 ASP A 76 -8.157 -9.625 15.532 1.00 0.00 O ATOM 0 H ASP A 76 -7.939 -8.131 11.440 1.00 0.00 H new ATOM 0 HA ASP A 76 -9.462 -6.874 13.265 1.00 0.00 H new ATOM 0 HB2 ASP A 76 -7.365 -8.740 13.289 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -6.815 -7.477 14.373 1.00 0.00 H new ATOM 1066 N THR A 77 -6.772 -5.157 12.569 1.00 0.00 N ATOM 1067 CA THR A 77 -6.085 -3.889 12.751 1.00 0.00 C ATOM 1068 C THR A 77 -7.080 -2.729 12.683 1.00 0.00 C ATOM 1069 O THR A 77 -6.999 -1.791 13.474 1.00 0.00 O ATOM 1070 CB THR A 77 -4.975 -3.799 11.702 1.00 0.00 C ATOM 1071 OG1 THR A 77 -4.321 -5.063 11.779 1.00 0.00 O ATOM 1072 CG2 THR A 77 -3.888 -2.793 12.085 1.00 0.00 C ATOM 0 H THR A 77 -6.424 -5.724 11.796 1.00 0.00 H new ATOM 0 HA THR A 77 -5.626 -3.825 13.738 1.00 0.00 H new ATOM 0 HB THR A 77 -5.406 -3.519 10.741 1.00 0.00 H new ATOM 0 HG1 THR A 77 -4.204 -5.426 10.876 1.00 0.00 H new ATOM 0 HG21 THR A 77 -3.125 -2.768 11.307 1.00 0.00 H new ATOM 0 HG22 THR A 77 -4.330 -1.802 12.191 1.00 0.00 H new ATOM 0 HG23 THR A 77 -3.433 -3.091 13.030 1.00 0.00 H new ATOM 1080 N CYS A 78 -7.996 -2.832 11.731 1.00 0.00 N ATOM 1081 CA CYS A 78 -9.006 -1.803 11.550 1.00 0.00 C ATOM 1082 C CYS A 78 -10.373 -2.408 11.877 1.00 0.00 C ATOM 1083 O CYS A 78 -11.136 -1.841 12.657 1.00 0.00 O ATOM 1084 CB CYS A 78 -8.965 -1.212 10.139 1.00 0.00 C ATOM 1085 SG CYS A 78 -7.627 0.031 10.019 1.00 0.00 S ATOM 0 H CYS A 78 -8.060 -3.612 11.077 1.00 0.00 H new ATOM 0 HA CYS A 78 -8.807 -0.972 12.227 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -8.803 -2.005 9.409 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -9.923 -0.751 9.901 1.00 0.00 H new ATOM 0 HG CYS A 78 -7.600 0.525 8.817 1.00 0.00 H new ATOM 1090 N HIS A 79 -10.639 -3.551 11.263 1.00 0.00 N ATOM 1091 CA HIS A 79 -11.901 -4.239 11.479 1.00 0.00 C ATOM 1092 C HIS A 79 -11.735 -5.280 12.588 1.00 0.00 C ATOM 1093 O HIS A 79 -11.387 -6.429 12.320 1.00 0.00 O ATOM 1094 CB HIS A 79 -12.420 -4.844 10.172 1.00 0.00 C ATOM 1095 CG HIS A 79 -12.452 -3.872 9.017 1.00 0.00 C ATOM 1096 ND1 HIS A 79 -13.133 -2.668 9.068 1.00 0.00 N ATOM 1097 CD2 HIS A 79 -11.881 -3.939 7.780 1.00 0.00 C ATOM 1098 CE1 HIS A 79 -12.972 -2.047 7.909 1.00 0.00 C ATOM 1099 NE2 HIS A 79 -12.196 -2.837 7.112 1.00 0.00 N ATOM 0 H HIS A 79 -10.003 -4.018 10.616 1.00 0.00 H new ATOM 0 HA HIS A 79 -12.657 -3.526 11.808 1.00 0.00 H new ATOM 0 HB2 HIS A 79 -11.792 -5.693 9.902 1.00 0.00 H new ATOM 0 HB3 HIS A 79 -13.426 -5.231 10.336 1.00 0.00 H new ATOM 0 HD2 HIS A 79 -11.275 -4.752 7.407 1.00 0.00 H new ATOM 0 HE1 HIS A 79 -13.383 -1.085 7.642 1.00 0.00 H new ATOM 0 HE2 HIS A 79 -11.906 -2.617 6.159 1.00 0.00 H new ATOM 1140 N ARG A 83 -13.474 -9.469 11.095 1.00 0.00 N ATOM 1141 CA ARG A 83 -13.122 -9.335 9.692 1.00 0.00 C ATOM 1142 C ARG A 83 -11.831 -10.099 9.393 1.00 0.00 C ATOM 1143 O ARG A 83 -10.833 -9.936 10.093 1.00 0.00 O ATOM 1144 CB ARG A 83 -12.938 -7.866 9.307 1.00 0.00 C ATOM 1145 CG ARG A 83 -13.879 -7.476 8.166 1.00 0.00 C ATOM 1146 CD ARG A 83 -15.318 -7.893 8.475 1.00 0.00 C ATOM 1147 NE ARG A 83 -16.203 -6.707 8.463 1.00 0.00 N ATOM 1148 CZ ARG A 83 -16.719 -6.159 7.342 1.00 0.00 C ATOM 1149 NH1 ARG A 83 -16.443 -6.687 6.131 1.00 0.00 N ATOM 1150 NH2 ARG A 83 -17.499 -5.099 7.449 1.00 0.00 N ATOM 0 HA ARG A 83 -13.940 -9.752 9.105 1.00 0.00 H new ATOM 0 HB2 ARG A 83 -13.129 -7.233 10.173 1.00 0.00 H new ATOM 0 HB3 ARG A 83 -11.905 -7.692 9.007 1.00 0.00 H new ATOM 0 HG2 ARG A 83 -13.835 -6.399 8.006 1.00 0.00 H new ATOM 0 HG3 ARG A 83 -13.550 -7.949 7.241 1.00 0.00 H new ATOM 0 HD2 ARG A 83 -15.661 -8.620 7.739 1.00 0.00 H new ATOM 0 HD3 ARG A 83 -15.363 -8.380 9.449 1.00 0.00 H new ATOM 0 HE ARG A 83 -16.438 -6.277 9.357 1.00 0.00 H new ATOM 0 HH11 ARG A 83 -15.840 -7.507 6.057 1.00 0.00 H new ATOM 0 HH12 ARG A 83 -16.837 -6.266 5.289 1.00 0.00 H new ATOM 0 HH21 ARG A 83 -17.703 -4.707 8.368 1.00 0.00 H new ATOM 0 HH22 ARG A 83 -17.897 -4.672 6.612 1.00 0.00 H new ATOM 1160 N THR A 84 -11.892 -10.917 8.353 1.00 0.00 N ATOM 1161 CA THR A 84 -10.740 -11.707 7.953 1.00 0.00 C ATOM 1162 C THR A 84 -10.485 -11.557 6.452 1.00 0.00 C ATOM 1163 O THR A 84 -11.395 -11.223 5.695 1.00 0.00 O ATOM 1164 CB THR A 84 -10.985 -13.154 8.387 1.00 0.00 C ATOM 1165 OG1 THR A 84 -12.322 -13.418 7.973 1.00 0.00 O ATOM 1166 CG2 THR A 84 -11.027 -13.310 9.908 1.00 0.00 C ATOM 0 H THR A 84 -12.722 -11.050 7.775 1.00 0.00 H new ATOM 0 HA THR A 84 -9.831 -11.356 8.441 1.00 0.00 H new ATOM 0 HB THR A 84 -10.202 -13.793 7.979 1.00 0.00 H new ATOM 0 HG1 THR A 84 -12.564 -14.337 8.214 1.00 0.00 H new ATOM 0 HG21 THR A 84 -11.203 -14.355 10.162 1.00 0.00 H new ATOM 0 HG22 THR A 84 -10.076 -12.989 10.333 1.00 0.00 H new ATOM 0 HG23 THR A 84 -11.832 -12.697 10.315 1.00 0.00 H new ATOM 1174 N ALA A 85 -9.243 -11.812 6.067 1.00 0.00 N ATOM 1175 CA ALA A 85 -8.858 -11.710 4.669 1.00 0.00 C ATOM 1176 C ALA A 85 -9.535 -12.828 3.875 1.00 0.00 C ATOM 1177 O ALA A 85 -9.783 -13.910 4.406 1.00 0.00 O ATOM 1178 CB ALA A 85 -7.333 -11.755 4.556 1.00 0.00 C ATOM 0 H ALA A 85 -8.491 -12.089 6.698 1.00 0.00 H new ATOM 0 HA ALA A 85 -9.189 -10.761 4.248 1.00 0.00 H new ATOM 0 HB1 ALA A 85 -7.043 -11.679 3.508 1.00 0.00 H new ATOM 0 HB2 ALA A 85 -6.902 -10.923 5.113 1.00 0.00 H new ATOM 0 HB3 ALA A 85 -6.965 -12.696 4.966 1.00 0.00 H new ATOM 1184 N LYS A 86 -9.815 -12.529 2.615 1.00 0.00 N ATOM 1185 CA LYS A 86 -10.458 -13.496 1.741 1.00 0.00 C ATOM 1186 C LYS A 86 -9.859 -13.388 0.338 1.00 0.00 C ATOM 1187 O LYS A 86 -9.581 -14.401 -0.302 1.00 0.00 O ATOM 1188 CB LYS A 86 -11.978 -13.321 1.776 1.00 0.00 C ATOM 1189 CG LYS A 86 -12.688 -14.674 1.699 1.00 0.00 C ATOM 1190 CD LYS A 86 -13.632 -14.730 0.496 1.00 0.00 C ATOM 1191 CE LYS A 86 -13.873 -16.176 0.055 1.00 0.00 C ATOM 1192 NZ LYS A 86 -14.181 -16.233 -1.391 1.00 0.00 N ATOM 0 H LYS A 86 -9.608 -11.631 2.178 1.00 0.00 H new ATOM 0 HA LYS A 86 -10.268 -14.511 2.091 1.00 0.00 H new ATOM 0 HB2 LYS A 86 -12.267 -12.806 2.692 1.00 0.00 H new ATOM 0 HB3 LYS A 86 -12.294 -12.692 0.944 1.00 0.00 H new ATOM 0 HG2 LYS A 86 -11.950 -15.472 1.624 1.00 0.00 H new ATOM 0 HG3 LYS A 86 -13.251 -14.846 2.616 1.00 0.00 H new ATOM 0 HD2 LYS A 86 -14.582 -14.261 0.752 1.00 0.00 H new ATOM 0 HD3 LYS A 86 -13.208 -14.160 -0.331 1.00 0.00 H new ATOM 0 HE2 LYS A 86 -12.991 -16.779 0.269 1.00 0.00 H new ATOM 0 HE3 LYS A 86 -14.697 -16.604 0.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 -14.342 -17.221 -1.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 -15.036 -15.674 -1.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 -13.382 -15.844 -1.932 1.00 0.00 H new