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 95:sc= 1.45 USER MOD Set 1.2: A 77 THR OG1 : rot 127:sc= 1.58 USER MOD Set 2.1: A 19 HIS : no HD1:sc= -0.553 K(o=-0.55,f=-1.6) USER MOD Set 2.2: A 65 HIS : no HE2:sc= 0 X(o=-0.55,f=-0.68) USER MOD Set 3.1: A 52 HIS : no HE2:sc= 0.0267 X(o=0.027,f=-0.21) USER MOD Set 3.2: A 79 HIS : no HD1:sc= 0 X(o=0.027,f=0.027) USER MOD Set 4.1: A 49 HIS : no HE2:sc= 0 X(o=0,f=0) USER MOD Set 4.2: A 62 HIS : no HD1:sc= 0 X(o=0,f=-0.01) USER MOD Set 5.1: A 9 HIS : no HE2:sc= 0.266 K(o=0.27,f=-0.95) USER MOD Set 5.2: A 39 HIS : no HD1:sc= 0 X(o=0.27,f=0.24) USER MOD Set 6.1: A 17 ASN : amide:sc= -0.767 X(o=-2,f=-1.6) USER MOD Set 6.2: A 18 CYS SG : rot 180:sc= -1.23 USER MOD Single : A 4 THR OG1 : rot -160:sc= -2.36! USER MOD Single : A 12 MET CE :methyl -169:sc= -1.01 (180deg=-1.53!) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -106:sc= -0.549 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= -0.876 K(o=-0.88,f=-1.9!) USER MOD Single : A 35 CYS SG : rot 180:sc= 0.0257 USER MOD Single : A 36 GLN : amide:sc= -0.399 X(o=-0.4,f=-0.019) USER MOD Single : A 37 SER OG : rot 49:sc= 0.154 USER MOD Single : A 38 CYS SG : rot 180:sc= 0.0848 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 45 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 48 ASN : amide:sc= -0.718 K(o=-0.72,f=-4.1!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 58 CYS SG : rot -160:sc= -0.0727 USER MOD Single : A 61 CYS SG : rot 30:sc= -3.98! USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 LYS NZ :NH3+ 124:sc= -0.101 (180deg=-0.693) USER MOD Single : A 75 CYS SG : rot -170:sc= -0.0113 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 12.773 -8.596 3.409 1.00 0.00 N ATOM 25 CA GLU A 3 13.014 -7.238 2.953 1.00 0.00 C ATOM 26 C GLU A 3 11.696 -6.466 2.865 1.00 0.00 C ATOM 27 O GLU A 3 10.685 -7.006 2.418 1.00 0.00 O ATOM 28 CB GLU A 3 13.744 -7.232 1.609 1.00 0.00 C ATOM 29 CG GLU A 3 12.874 -7.845 0.510 1.00 0.00 C ATOM 30 CD GLU A 3 13.605 -8.991 -0.193 1.00 0.00 C ATOM 31 OE1 GLU A 3 14.362 -9.731 0.453 1.00 0.00 O ATOM 32 OE2 GLU A 3 13.363 -9.100 -1.455 1.00 0.00 O ATOM 0 HA GLU A 3 13.656 -6.740 3.680 1.00 0.00 H new ATOM 0 HB2 GLU A 3 14.009 -6.210 1.340 1.00 0.00 H new ATOM 0 HB3 GLU A 3 14.676 -7.791 1.695 1.00 0.00 H new ATOM 0 HG2 GLU A 3 11.943 -8.213 0.941 1.00 0.00 H new ATOM 0 HG3 GLU A 3 12.607 -7.078 -0.218 1.00 0.00 H new ATOM 40 N THR A 4 11.749 -5.215 3.298 1.00 0.00 N ATOM 41 CA THR A 4 10.572 -4.364 3.273 1.00 0.00 C ATOM 42 C THR A 4 10.050 -4.217 1.843 1.00 0.00 C ATOM 43 O THR A 4 10.767 -4.500 0.884 1.00 0.00 O ATOM 44 CB THR A 4 10.939 -3.030 3.927 1.00 0.00 C ATOM 45 OG1 THR A 4 12.118 -2.620 3.240 1.00 0.00 O ATOM 46 CG2 THR A 4 11.391 -3.194 5.379 1.00 0.00 C ATOM 0 H THR A 4 12.589 -4.770 3.668 1.00 0.00 H new ATOM 0 HA THR A 4 9.753 -4.806 3.840 1.00 0.00 H new ATOM 0 HB THR A 4 10.081 -2.359 3.888 1.00 0.00 H new ATOM 0 HG1 THR A 4 12.599 -1.960 3.781 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.639 -2.218 5.795 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.587 -3.643 5.962 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.269 -3.838 5.416 1.00 0.00 H new ATOM 54 N LEU A 5 8.805 -3.774 1.743 1.00 0.00 N ATOM 55 CA LEU A 5 8.179 -3.586 0.446 1.00 0.00 C ATOM 56 C LEU A 5 8.880 -2.444 -0.293 1.00 0.00 C ATOM 57 O LEU A 5 9.156 -2.549 -1.487 1.00 0.00 O ATOM 58 CB LEU A 5 6.671 -3.382 0.603 1.00 0.00 C ATOM 59 CG LEU A 5 5.802 -3.880 -0.554 1.00 0.00 C ATOM 60 CD1 LEU A 5 5.247 -5.275 -0.261 1.00 0.00 C ATOM 61 CD2 LEU A 5 4.692 -2.878 -0.877 1.00 0.00 C ATOM 0 H LEU A 5 8.213 -3.540 2.540 1.00 0.00 H new ATOM 0 HA LEU A 5 8.294 -4.481 -0.166 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.350 -3.885 1.515 1.00 0.00 H new ATOM 0 HB3 LEU A 5 6.481 -2.318 0.742 1.00 0.00 H new ATOM 0 HG LEU A 5 6.429 -3.962 -1.442 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.633 -5.606 -1.099 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.072 -5.972 -0.119 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.639 -5.242 0.643 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.089 -3.256 -1.703 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.060 -2.740 0.000 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.135 -1.923 -1.159 1.00 0.00 H new ATOM 73 N ALA A 6 9.148 -1.379 0.448 1.00 0.00 N ATOM 74 CA ALA A 6 9.811 -0.219 -0.122 1.00 0.00 C ATOM 75 C ALA A 6 11.172 -0.638 -0.682 1.00 0.00 C ATOM 76 O ALA A 6 11.674 -0.028 -1.624 1.00 0.00 O ATOM 77 CB ALA A 6 9.931 0.875 0.942 1.00 0.00 C ATOM 0 H ALA A 6 8.918 -1.295 1.438 1.00 0.00 H new ATOM 0 HA ALA A 6 9.227 0.190 -0.946 1.00 0.00 H new ATOM 0 HB1 ALA A 6 10.429 1.745 0.514 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.936 1.158 1.286 1.00 0.00 H new ATOM 0 HB3 ALA A 6 10.514 0.501 1.784 1.00 0.00 H new ATOM 83 N GLU A 7 11.729 -1.678 -0.079 1.00 0.00 N ATOM 84 CA GLU A 7 13.022 -2.187 -0.506 1.00 0.00 C ATOM 85 C GLU A 7 12.880 -2.963 -1.817 1.00 0.00 C ATOM 86 O GLU A 7 13.590 -2.692 -2.783 1.00 0.00 O ATOM 87 CB GLU A 7 13.655 -3.057 0.581 1.00 0.00 C ATOM 88 CG GLU A 7 14.255 -2.195 1.694 1.00 0.00 C ATOM 89 CD GLU A 7 15.616 -1.633 1.278 1.00 0.00 C ATOM 90 OE1 GLU A 7 16.518 -2.401 0.911 1.00 0.00 O ATOM 91 OE2 GLU A 7 15.718 -0.349 1.344 1.00 0.00 O ATOM 0 H GLU A 7 11.309 -2.182 0.702 1.00 0.00 H new ATOM 0 HA GLU A 7 13.686 -1.340 -0.678 1.00 0.00 H new ATOM 0 HB2 GLU A 7 12.903 -3.726 1.000 1.00 0.00 H new ATOM 0 HB3 GLU A 7 14.432 -3.684 0.143 1.00 0.00 H new ATOM 0 HG2 GLU A 7 13.576 -1.376 1.931 1.00 0.00 H new ATOM 0 HG3 GLU A 7 14.365 -2.790 2.601 1.00 0.00 H new ATOM 99 N PHE A 8 11.957 -3.914 -1.807 1.00 0.00 N ATOM 100 CA PHE A 8 11.712 -4.731 -2.983 1.00 0.00 C ATOM 101 C PHE A 8 11.484 -3.859 -4.220 1.00 0.00 C ATOM 102 O PHE A 8 11.906 -4.213 -5.320 1.00 0.00 O ATOM 103 CB PHE A 8 10.447 -5.545 -2.707 1.00 0.00 C ATOM 104 CG PHE A 8 9.950 -6.351 -3.910 1.00 0.00 C ATOM 105 CD1 PHE A 8 10.615 -7.472 -4.298 1.00 0.00 C ATOM 106 CD2 PHE A 8 8.844 -5.946 -4.590 1.00 0.00 C ATOM 107 CE1 PHE A 8 10.155 -8.220 -5.414 1.00 0.00 C ATOM 108 CE2 PHE A 8 8.384 -6.694 -5.706 1.00 0.00 C ATOM 109 CZ PHE A 8 9.049 -7.815 -6.094 1.00 0.00 C ATOM 0 H PHE A 8 11.370 -4.137 -1.003 1.00 0.00 H new ATOM 0 HA PHE A 8 12.573 -5.371 -3.177 1.00 0.00 H new ATOM 0 HB2 PHE A 8 10.640 -6.228 -1.880 1.00 0.00 H new ATOM 0 HB3 PHE A 8 9.656 -4.869 -2.384 1.00 0.00 H new ATOM 0 HD1 PHE A 8 11.493 -7.793 -3.757 1.00 0.00 H new ATOM 0 HD2 PHE A 8 8.316 -5.056 -4.281 1.00 0.00 H new ATOM 0 HE1 PHE A 8 10.683 -9.110 -5.723 1.00 0.00 H new ATOM 0 HE2 PHE A 8 7.506 -6.373 -6.247 1.00 0.00 H new ATOM 0 HZ PHE A 8 8.699 -8.384 -6.943 1.00 0.00 H new ATOM 119 N HIS A 9 10.818 -2.736 -3.997 1.00 0.00 N ATOM 120 CA HIS A 9 10.529 -1.811 -5.080 1.00 0.00 C ATOM 121 C HIS A 9 11.797 -1.038 -5.447 1.00 0.00 C ATOM 122 O HIS A 9 12.016 -0.716 -6.614 1.00 0.00 O ATOM 123 CB HIS A 9 9.361 -0.892 -4.712 1.00 0.00 C ATOM 124 CG HIS A 9 8.001 -1.511 -4.931 1.00 0.00 C ATOM 125 ND1 HIS A 9 7.377 -2.303 -3.983 1.00 0.00 N ATOM 126 CD2 HIS A 9 7.153 -1.446 -5.997 1.00 0.00 C ATOM 127 CE1 HIS A 9 6.207 -2.691 -4.468 1.00 0.00 C ATOM 128 NE2 HIS A 9 6.070 -2.159 -5.716 1.00 0.00 N ATOM 0 H HIS A 9 10.470 -2.446 -3.083 1.00 0.00 H new ATOM 0 HA HIS A 9 10.215 -2.367 -5.964 1.00 0.00 H new ATOM 0 HB2 HIS A 9 9.454 -0.605 -3.665 1.00 0.00 H new ATOM 0 HB3 HIS A 9 9.432 0.023 -5.301 1.00 0.00 H new ATOM 0 HD1 HIS A 9 7.754 -2.546 -3.067 1.00 0.00 H new ATOM 0 HD2 HIS A 9 7.333 -0.906 -6.915 1.00 0.00 H new ATOM 0 HE1 HIS A 9 5.488 -3.319 -3.963 1.00 0.00 H new ATOM 136 N VAL A 10 12.600 -0.764 -4.430 1.00 0.00 N ATOM 137 CA VAL A 10 13.841 -0.036 -4.631 1.00 0.00 C ATOM 138 C VAL A 10 14.727 -0.807 -5.611 1.00 0.00 C ATOM 139 O VAL A 10 15.119 -0.276 -6.649 1.00 0.00 O ATOM 140 CB VAL A 10 14.522 0.221 -3.285 1.00 0.00 C ATOM 141 CG1 VAL A 10 16.026 0.436 -3.463 1.00 0.00 C ATOM 142 CG2 VAL A 10 13.880 1.408 -2.564 1.00 0.00 C ATOM 0 H VAL A 10 12.415 -1.033 -3.464 1.00 0.00 H new ATOM 0 HA VAL A 10 13.643 0.941 -5.071 1.00 0.00 H new ATOM 0 HB VAL A 10 14.382 -0.664 -2.664 1.00 0.00 H new ATOM 0 HG11 VAL A 10 16.485 0.617 -2.491 1.00 0.00 H new ATOM 0 HG12 VAL A 10 16.469 -0.451 -3.915 1.00 0.00 H new ATOM 0 HG13 VAL A 10 16.196 1.296 -4.110 1.00 0.00 H new ATOM 0 HG21 VAL A 10 14.382 1.569 -1.610 1.00 0.00 H new ATOM 0 HG22 VAL A 10 13.975 2.302 -3.180 1.00 0.00 H new ATOM 0 HG23 VAL A 10 12.825 1.199 -2.387 1.00 0.00 H new ATOM 152 N GLU A 11 15.017 -2.047 -5.246 1.00 0.00 N ATOM 153 CA GLU A 11 15.850 -2.897 -6.081 1.00 0.00 C ATOM 154 C GLU A 11 15.301 -2.942 -7.508 1.00 0.00 C ATOM 155 O GLU A 11 16.021 -3.286 -8.444 1.00 0.00 O ATOM 156 CB GLU A 11 15.960 -4.305 -5.492 1.00 0.00 C ATOM 157 CG GLU A 11 17.125 -5.073 -6.119 1.00 0.00 C ATOM 158 CD GLU A 11 18.468 -4.482 -5.683 1.00 0.00 C ATOM 159 OE1 GLU A 11 19.184 -3.894 -6.508 1.00 0.00 O ATOM 160 OE2 GLU A 11 18.759 -4.650 -4.438 1.00 0.00 O ATOM 0 H GLU A 11 14.690 -2.484 -4.384 1.00 0.00 H new ATOM 0 HA GLU A 11 16.853 -2.471 -6.112 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.101 -4.242 -4.413 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.030 -4.847 -5.661 1.00 0.00 H new ATOM 0 HG2 GLU A 11 17.073 -6.122 -5.827 1.00 0.00 H new ATOM 0 HG3 GLU A 11 17.044 -5.040 -7.206 1.00 0.00 H new ATOM 168 N MET A 12 14.030 -2.588 -7.630 1.00 0.00 N ATOM 169 CA MET A 12 13.376 -2.583 -8.928 1.00 0.00 C ATOM 170 C MET A 12 13.288 -1.164 -9.492 1.00 0.00 C ATOM 171 O MET A 12 12.512 -0.904 -10.410 1.00 0.00 O ATOM 172 CB MET A 12 11.968 -3.167 -8.793 1.00 0.00 C ATOM 173 CG MET A 12 11.847 -4.488 -9.555 1.00 0.00 C ATOM 174 SD MET A 12 10.138 -5.001 -9.620 1.00 0.00 S ATOM 175 CE MET A 12 9.597 -4.481 -8.000 1.00 0.00 C ATOM 0 H MET A 12 13.436 -2.303 -6.852 1.00 0.00 H new ATOM 0 HA MET A 12 13.967 -3.190 -9.614 1.00 0.00 H new ATOM 0 HB2 MET A 12 11.737 -3.328 -7.740 1.00 0.00 H new ATOM 0 HB3 MET A 12 11.237 -2.455 -9.175 1.00 0.00 H new ATOM 0 HG2 MET A 12 12.239 -4.372 -10.565 1.00 0.00 H new ATOM 0 HG3 MET A 12 12.447 -5.255 -9.066 1.00 0.00 H new ATOM 0 HE1 MET A 12 8.610 -4.896 -7.795 1.00 0.00 H new ATOM 0 HE2 MET A 12 10.303 -4.836 -7.249 1.00 0.00 H new ATOM 0 HE3 MET A 12 9.547 -3.393 -7.965 1.00 0.00 H new ATOM 185 N GLY A 13 14.095 -0.283 -8.920 1.00 0.00 N ATOM 186 CA GLY A 13 14.118 1.104 -9.354 1.00 0.00 C ATOM 187 C GLY A 13 15.012 1.949 -8.443 1.00 0.00 C ATOM 188 O GLY A 13 16.132 2.295 -8.815 1.00 0.00 O ATOM 0 H GLY A 13 14.738 -0.502 -8.159 1.00 0.00 H new ATOM 0 HA2 GLY A 13 14.481 1.162 -10.380 1.00 0.00 H new ATOM 0 HA3 GLY A 13 13.105 1.507 -9.351 1.00 0.00 H new ATOM 192 N GLY A 14 14.482 2.257 -7.269 1.00 0.00 N ATOM 193 CA GLY A 14 15.218 3.055 -6.302 1.00 0.00 C ATOM 194 C GLY A 14 14.268 3.716 -5.301 1.00 0.00 C ATOM 195 O GLY A 14 13.090 3.370 -5.236 1.00 0.00 O ATOM 0 H GLY A 14 13.552 1.969 -6.965 1.00 0.00 H new ATOM 0 HA2 GLY A 14 15.930 2.424 -5.771 1.00 0.00 H new ATOM 0 HA3 GLY A 14 15.796 3.820 -6.821 1.00 0.00 H new ATOM 199 N CYS A 15 14.817 4.657 -4.547 1.00 0.00 N ATOM 200 CA CYS A 15 14.034 5.370 -3.552 1.00 0.00 C ATOM 201 C CYS A 15 13.106 6.344 -4.281 1.00 0.00 C ATOM 202 O CYS A 15 12.098 6.780 -3.725 1.00 0.00 O ATOM 203 CB CYS A 15 14.926 6.084 -2.535 1.00 0.00 C ATOM 204 SG CYS A 15 15.922 4.973 -1.475 1.00 0.00 S ATOM 0 H CYS A 15 15.795 4.942 -4.605 1.00 0.00 H new ATOM 0 HA CYS A 15 13.438 4.661 -2.978 1.00 0.00 H new ATOM 0 HB2 CYS A 15 15.600 6.753 -3.070 1.00 0.00 H new ATOM 0 HB3 CYS A 15 14.299 6.707 -1.897 1.00 0.00 H new ATOM 0 HG CYS A 15 16.639 5.683 -0.655 1.00 0.00 H new ATOM 209 N GLU A 16 13.478 6.658 -5.513 1.00 0.00 N ATOM 210 CA GLU A 16 12.692 7.573 -6.323 1.00 0.00 C ATOM 211 C GLU A 16 11.540 6.827 -6.999 1.00 0.00 C ATOM 212 O GLU A 16 10.899 7.358 -7.905 1.00 0.00 O ATOM 213 CB GLU A 16 13.569 8.282 -7.357 1.00 0.00 C ATOM 214 CG GLU A 16 14.652 9.120 -6.675 1.00 0.00 C ATOM 215 CD GLU A 16 15.877 8.267 -6.340 1.00 0.00 C ATOM 216 OE1 GLU A 16 16.568 7.790 -7.253 1.00 0.00 O ATOM 217 OE2 GLU A 16 16.102 8.106 -5.081 1.00 0.00 O ATOM 0 H GLU A 16 14.314 6.295 -5.970 1.00 0.00 H new ATOM 0 HA GLU A 16 12.270 8.336 -5.669 1.00 0.00 H new ATOM 0 HB2 GLU A 16 14.033 7.545 -8.012 1.00 0.00 H new ATOM 0 HB3 GLU A 16 12.951 8.923 -7.986 1.00 0.00 H new ATOM 0 HG2 GLU A 16 14.945 9.943 -7.328 1.00 0.00 H new ATOM 0 HG3 GLU A 16 14.253 9.563 -5.763 1.00 0.00 H new ATOM 225 N ASN A 17 11.312 5.607 -6.534 1.00 0.00 N ATOM 226 CA ASN A 17 10.249 4.783 -7.083 1.00 0.00 C ATOM 227 C ASN A 17 8.895 5.352 -6.654 1.00 0.00 C ATOM 228 O ASN A 17 7.899 5.190 -7.357 1.00 0.00 O ATOM 229 CB ASN A 17 10.343 3.346 -6.565 1.00 0.00 C ATOM 230 CG ASN A 17 9.606 2.380 -7.494 1.00 0.00 C ATOM 231 OD1 ASN A 17 10.195 1.529 -8.141 1.00 0.00 O ATOM 232 ND2 ASN A 17 8.288 2.557 -7.524 1.00 0.00 N ATOM 0 H ASN A 17 11.846 5.170 -5.783 1.00 0.00 H new ATOM 0 HA ASN A 17 10.349 4.783 -8.168 1.00 0.00 H new ATOM 0 HB2 ASN A 17 11.390 3.052 -6.485 1.00 0.00 H new ATOM 0 HB3 ASN A 17 9.918 3.288 -5.563 1.00 0.00 H new ATOM 0 HD21 ASN A 17 7.707 1.961 -8.114 1.00 0.00 H new ATOM 0 HD22 ASN A 17 7.859 3.288 -6.957 1.00 0.00 H new ATOM 239 N CYS A 18 8.903 6.009 -5.503 1.00 0.00 N ATOM 240 CA CYS A 18 7.688 6.603 -4.972 1.00 0.00 C ATOM 241 C CYS A 18 8.060 7.909 -4.267 1.00 0.00 C ATOM 242 O CYS A 18 7.312 8.396 -3.421 1.00 0.00 O ATOM 243 CB CYS A 18 6.948 5.641 -4.040 1.00 0.00 C ATOM 244 SG CYS A 18 7.343 3.911 -4.484 1.00 0.00 S ATOM 0 H CYS A 18 9.732 6.143 -4.924 1.00 0.00 H new ATOM 0 HA CYS A 18 6.998 6.816 -5.788 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.232 5.833 -3.005 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.873 5.807 -4.112 1.00 0.00 H new ATOM 0 HG CYS A 18 6.711 3.103 -3.685 1.00 0.00 H new ATOM 249 N HIS A 19 9.215 8.438 -4.642 1.00 0.00 N ATOM 250 CA HIS A 19 9.696 9.678 -4.056 1.00 0.00 C ATOM 251 C HIS A 19 10.281 10.570 -5.153 1.00 0.00 C ATOM 252 O HIS A 19 11.123 10.129 -5.934 1.00 0.00 O ATOM 253 CB HIS A 19 10.689 9.396 -2.928 1.00 0.00 C ATOM 254 CG HIS A 19 10.084 8.689 -1.739 1.00 0.00 C ATOM 255 ND1 HIS A 19 8.833 9.004 -1.236 1.00 0.00 N ATOM 256 CD2 HIS A 19 10.569 7.680 -0.959 1.00 0.00 C ATOM 257 CE1 HIS A 19 8.587 8.215 -0.201 1.00 0.00 C ATOM 258 NE2 HIS A 19 9.664 7.396 -0.031 1.00 0.00 N ATOM 0 H HIS A 19 9.832 8.031 -5.345 1.00 0.00 H new ATOM 0 HA HIS A 19 8.865 10.217 -3.602 1.00 0.00 H new ATOM 0 HB2 HIS A 19 11.506 8.791 -3.320 1.00 0.00 H new ATOM 0 HB3 HIS A 19 11.122 10.339 -2.595 1.00 0.00 H new ATOM 0 HD2 HIS A 19 11.527 7.195 -1.077 1.00 0.00 H new ATOM 0 HE1 HIS A 19 7.691 8.219 0.402 1.00 0.00 H new ATOM 0 HE2 HIS A 19 9.758 6.682 0.691 1.00 0.00 H new ATOM 266 N ALA A 20 9.813 11.809 -5.175 1.00 0.00 N ATOM 267 CA ALA A 20 10.279 12.768 -6.163 1.00 0.00 C ATOM 268 C ALA A 20 11.505 13.501 -5.615 1.00 0.00 C ATOM 269 O ALA A 20 11.436 14.136 -4.564 1.00 0.00 O ATOM 270 CB ALA A 20 9.141 13.724 -6.524 1.00 0.00 C ATOM 0 H ALA A 20 9.116 12.171 -4.525 1.00 0.00 H new ATOM 0 HA ALA A 20 10.580 12.260 -7.079 1.00 0.00 H new ATOM 0 HB1 ALA A 20 9.491 14.443 -7.265 1.00 0.00 H new ATOM 0 HB2 ALA A 20 8.306 13.157 -6.935 1.00 0.00 H new ATOM 0 HB3 ALA A 20 8.814 14.255 -5.630 1.00 0.00 H new ATOM 276 N ASP A 21 12.600 13.390 -6.353 1.00 0.00 N ATOM 277 CA ASP A 21 13.840 14.035 -5.955 1.00 0.00 C ATOM 278 C ASP A 21 14.047 13.847 -4.451 1.00 0.00 C ATOM 279 O ASP A 21 14.497 14.763 -3.764 1.00 0.00 O ATOM 280 CB ASP A 21 13.796 15.537 -6.243 1.00 0.00 C ATOM 281 CG ASP A 21 15.123 16.146 -6.702 1.00 0.00 C ATOM 282 OD1 ASP A 21 15.826 15.579 -7.551 1.00 0.00 O ATOM 283 OD2 ASP A 21 15.431 17.267 -6.142 1.00 0.00 O ATOM 0 H ASP A 21 12.654 12.863 -7.225 1.00 0.00 H new ATOM 0 HA ASP A 21 14.653 13.583 -6.523 1.00 0.00 H new ATOM 0 HB2 ASP A 21 13.044 15.723 -7.009 1.00 0.00 H new ATOM 0 HB3 ASP A 21 13.468 16.055 -5.342 1.00 0.00 H new ATOM 289 N GLY A 22 13.709 12.654 -3.984 1.00 0.00 N ATOM 290 CA GLY A 22 13.853 12.335 -2.574 1.00 0.00 C ATOM 291 C GLY A 22 13.121 13.358 -1.703 1.00 0.00 C ATOM 292 O GLY A 22 13.720 13.964 -0.816 1.00 0.00 O ATOM 0 H GLY A 22 13.336 11.897 -4.557 1.00 0.00 H new ATOM 0 HA2 GLY A 22 13.457 11.338 -2.381 1.00 0.00 H new ATOM 0 HA3 GLY A 22 14.910 12.315 -2.308 1.00 0.00 H new ATOM 296 N GLU A 23 11.837 13.518 -1.986 1.00 0.00 N ATOM 297 CA GLU A 23 11.018 14.458 -1.239 1.00 0.00 C ATOM 298 C GLU A 23 9.607 13.897 -1.050 1.00 0.00 C ATOM 299 O GLU A 23 8.659 14.267 -1.740 1.00 0.00 O ATOM 300 CB GLU A 23 10.978 15.821 -1.932 1.00 0.00 C ATOM 301 CG GLU A 23 10.385 16.888 -1.009 1.00 0.00 C ATOM 302 CD GLU A 23 11.489 17.704 -0.334 1.00 0.00 C ATOM 303 OE1 GLU A 23 11.809 17.463 0.839 1.00 0.00 O ATOM 304 OE2 GLU A 23 12.022 18.617 -1.074 1.00 0.00 O ATOM 0 H GLU A 23 11.343 13.013 -2.722 1.00 0.00 H new ATOM 0 HA GLU A 23 11.466 14.601 -0.256 1.00 0.00 H new ATOM 0 HB2 GLU A 23 11.986 16.112 -2.229 1.00 0.00 H new ATOM 0 HB3 GLU A 23 10.384 15.752 -2.843 1.00 0.00 H new ATOM 0 HG2 GLU A 23 9.737 17.551 -1.583 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.763 16.413 -0.250 1.00 0.00 H new ATOM 312 N PRO A 24 9.488 12.982 -0.085 1.00 0.00 N ATOM 313 CA PRO A 24 8.248 12.323 0.266 1.00 0.00 C ATOM 314 C PRO A 24 7.149 13.361 0.437 1.00 0.00 C ATOM 315 O PRO A 24 7.362 14.340 1.152 1.00 0.00 O ATOM 316 CB PRO A 24 8.542 11.614 1.586 1.00 0.00 C ATOM 317 CG PRO A 24 9.999 11.372 1.562 1.00 0.00 C ATOM 318 CD PRO A 24 10.581 12.524 0.745 1.00 0.00 C ATOM 0 HA PRO A 24 7.908 11.623 -0.497 1.00 0.00 H new ATOM 0 HB2 PRO A 24 8.256 12.230 2.439 1.00 0.00 H new ATOM 0 HB3 PRO A 24 7.986 10.680 1.667 1.00 0.00 H new ATOM 0 HG2 PRO A 24 10.412 11.356 2.570 1.00 0.00 H new ATOM 0 HG3 PRO A 24 10.231 10.409 1.107 1.00 0.00 H new ATOM 0 HD2 PRO A 24 10.947 13.321 1.392 1.00 0.00 H new ATOM 0 HD3 PRO A 24 11.425 12.192 0.140 1.00 0.00 H new ATOM 326 N SER A 25 6.014 13.137 -0.209 1.00 0.00 N ATOM 327 CA SER A 25 4.902 14.068 -0.114 1.00 0.00 C ATOM 328 C SER A 25 4.519 14.277 1.352 1.00 0.00 C ATOM 329 O SER A 25 4.863 13.465 2.210 1.00 0.00 O ATOM 330 CB SER A 25 3.696 13.568 -0.911 1.00 0.00 C ATOM 331 OG SER A 25 3.123 14.596 -1.714 1.00 0.00 O ATOM 0 H SER A 25 5.840 12.324 -0.800 1.00 0.00 H new ATOM 0 HA SER A 25 5.216 15.021 -0.541 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.002 12.738 -1.548 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.943 13.182 -0.224 1.00 0.00 H new ATOM 0 HG SER A 25 2.278 14.891 -1.314 1.00 0.00 H new ATOM 337 N LYS A 26 3.812 15.371 1.596 1.00 0.00 N ATOM 338 CA LYS A 26 3.379 15.698 2.944 1.00 0.00 C ATOM 339 C LYS A 26 1.856 15.581 3.027 1.00 0.00 C ATOM 340 O LYS A 26 1.208 16.353 3.733 1.00 0.00 O ATOM 341 CB LYS A 26 3.914 17.069 3.361 1.00 0.00 C ATOM 342 CG LYS A 26 3.258 18.185 2.546 1.00 0.00 C ATOM 343 CD LYS A 26 4.296 19.211 2.085 1.00 0.00 C ATOM 344 CE LYS A 26 3.947 19.758 0.700 1.00 0.00 C ATOM 345 NZ LYS A 26 3.100 20.966 0.818 1.00 0.00 N ATOM 0 H LYS A 26 3.528 16.042 0.882 1.00 0.00 H new ATOM 0 HA LYS A 26 3.794 14.989 3.660 1.00 0.00 H new ATOM 0 HB2 LYS A 26 3.725 17.230 4.422 1.00 0.00 H new ATOM 0 HB3 LYS A 26 4.995 17.099 3.222 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.753 17.758 1.679 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.495 18.679 3.148 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.346 20.031 2.802 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.283 18.749 2.060 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.861 19.999 0.157 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.425 18.995 0.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.872 21.324 -0.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.220 20.726 1.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 3.612 21.698 1.351 1.00 0.00 H new ATOM 358 N ASP A 27 1.328 14.610 2.297 1.00 0.00 N ATOM 359 CA ASP A 27 -0.107 14.382 2.280 1.00 0.00 C ATOM 360 C ASP A 27 -0.380 12.878 2.207 1.00 0.00 C ATOM 361 O ASP A 27 -0.959 12.303 3.127 1.00 0.00 O ATOM 362 CB ASP A 27 -0.755 15.039 1.060 1.00 0.00 C ATOM 363 CG ASP A 27 0.072 14.973 -0.226 1.00 0.00 C ATOM 364 OD1 ASP A 27 1.252 14.591 -0.207 1.00 0.00 O ATOM 365 OD2 ASP A 27 -0.551 15.338 -1.295 1.00 0.00 O ATOM 0 H ASP A 27 1.868 13.972 1.713 1.00 0.00 H new ATOM 0 HA ASP A 27 -0.527 14.814 3.188 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -1.719 14.563 0.879 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -0.954 16.085 1.293 1.00 0.00 H new ATOM 371 N GLY A 28 0.051 12.284 1.103 1.00 0.00 N ATOM 372 CA GLY A 28 -0.140 10.858 0.898 1.00 0.00 C ATOM 373 C GLY A 28 -0.738 10.578 -0.482 1.00 0.00 C ATOM 374 O GLY A 28 -0.311 9.653 -1.171 1.00 0.00 O ATOM 0 H GLY A 28 0.531 12.764 0.342 1.00 0.00 H new ATOM 0 HA2 GLY A 28 0.815 10.342 0.996 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -0.798 10.461 1.671 1.00 0.00 H new ATOM 378 N ALA A 29 -1.718 11.393 -0.843 1.00 0.00 N ATOM 379 CA ALA A 29 -2.379 11.245 -2.128 1.00 0.00 C ATOM 380 C ALA A 29 -1.325 11.175 -3.235 1.00 0.00 C ATOM 381 O ALA A 29 -1.314 10.274 -4.070 1.00 0.00 O ATOM 382 CB ALA A 29 -3.364 12.398 -2.332 1.00 0.00 C ATOM 0 H ALA A 29 -2.070 12.158 -0.268 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.952 10.318 -2.160 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.860 12.287 -3.296 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.110 12.385 -1.537 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.825 13.345 -2.308 1.00 0.00 H new ATOM 388 N TYR A 30 -0.426 12.162 -3.221 1.00 0.00 N ATOM 389 CA TYR A 30 0.636 12.241 -4.203 1.00 0.00 C ATOM 390 C TYR A 30 1.303 10.881 -4.352 1.00 0.00 C ATOM 391 O TYR A 30 1.575 10.473 -5.480 1.00 0.00 O ATOM 392 CB TYR A 30 1.650 13.295 -3.769 1.00 0.00 C ATOM 393 CG TYR A 30 2.718 13.566 -4.802 1.00 0.00 C ATOM 394 CD1 TYR A 30 2.363 13.744 -6.145 1.00 0.00 C ATOM 395 CD2 TYR A 30 4.062 13.638 -4.418 1.00 0.00 C ATOM 396 CE1 TYR A 30 3.353 13.995 -7.103 1.00 0.00 C ATOM 397 CE2 TYR A 30 5.052 13.889 -5.376 1.00 0.00 C ATOM 398 CZ TYR A 30 4.697 14.067 -6.718 1.00 0.00 C ATOM 399 OH TYR A 30 5.662 14.310 -7.652 1.00 0.00 O ATOM 0 H TYR A 30 -0.420 12.916 -2.534 1.00 0.00 H new ATOM 0 HA TYR A 30 0.223 12.529 -5.170 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.124 14.224 -3.549 1.00 0.00 H new ATOM 0 HB3 TYR A 30 2.125 12.971 -2.843 1.00 0.00 H new ATOM 0 HD1 TYR A 30 1.326 13.688 -6.442 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.336 13.500 -3.382 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.080 14.133 -8.139 1.00 0.00 H new ATOM 0 HE2 TYR A 30 6.089 13.945 -5.079 1.00 0.00 H new ATOM 0 HH TYR A 30 6.495 14.565 -7.203 1.00 0.00 H new ATOM 409 N GLU A 31 1.549 10.215 -3.234 1.00 0.00 N ATOM 410 CA GLU A 31 2.182 8.907 -3.266 1.00 0.00 C ATOM 411 C GLU A 31 1.232 7.872 -3.871 1.00 0.00 C ATOM 412 O GLU A 31 1.606 7.141 -4.787 1.00 0.00 O ATOM 413 CB GLU A 31 2.635 8.483 -1.867 1.00 0.00 C ATOM 414 CG GLU A 31 4.157 8.564 -1.736 1.00 0.00 C ATOM 415 CD GLU A 31 4.841 7.552 -2.659 1.00 0.00 C ATOM 416 OE1 GLU A 31 4.917 7.776 -3.876 1.00 0.00 O ATOM 417 OE2 GLU A 31 5.305 6.503 -2.069 1.00 0.00 O ATOM 0 H GLU A 31 1.322 10.556 -2.300 1.00 0.00 H new ATOM 0 HA GLU A 31 3.069 8.970 -3.896 1.00 0.00 H new ATOM 0 HB2 GLU A 31 2.167 9.124 -1.120 1.00 0.00 H new ATOM 0 HB3 GLU A 31 2.303 7.464 -1.666 1.00 0.00 H new ATOM 0 HG2 GLU A 31 4.494 9.571 -1.981 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.447 8.374 -0.703 1.00 0.00 H new ATOM 425 N PHE A 32 0.020 7.842 -3.335 1.00 0.00 N ATOM 426 CA PHE A 32 -0.986 6.909 -3.811 1.00 0.00 C ATOM 427 C PHE A 32 -1.029 6.882 -5.340 1.00 0.00 C ATOM 428 O PHE A 32 -1.420 5.879 -5.936 1.00 0.00 O ATOM 429 CB PHE A 32 -2.336 7.399 -3.284 1.00 0.00 C ATOM 430 CG PHE A 32 -3.543 6.715 -3.929 1.00 0.00 C ATOM 431 CD1 PHE A 32 -3.441 5.432 -4.371 1.00 0.00 C ATOM 432 CD2 PHE A 32 -4.717 7.388 -4.062 1.00 0.00 C ATOM 433 CE1 PHE A 32 -4.560 4.797 -4.970 1.00 0.00 C ATOM 434 CE2 PHE A 32 -5.836 6.753 -4.661 1.00 0.00 C ATOM 435 CZ PHE A 32 -5.734 5.471 -5.103 1.00 0.00 C ATOM 0 H PHE A 32 -0.287 8.449 -2.575 1.00 0.00 H new ATOM 0 HA PHE A 32 -0.754 5.903 -3.463 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -2.374 7.238 -2.207 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -2.410 8.474 -3.449 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -2.509 4.897 -4.266 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.798 8.406 -3.712 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -4.479 3.779 -5.320 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -6.768 7.288 -4.766 1.00 0.00 H new ATOM 0 HZ PHE A 32 -6.585 4.988 -5.560 1.00 0.00 H new ATOM 445 N GLU A 33 -0.622 7.995 -5.932 1.00 0.00 N ATOM 446 CA GLU A 33 -0.609 8.112 -7.380 1.00 0.00 C ATOM 447 C GLU A 33 0.473 7.208 -7.976 1.00 0.00 C ATOM 448 O GLU A 33 0.239 6.530 -8.975 1.00 0.00 O ATOM 449 CB GLU A 33 -0.407 9.566 -7.812 1.00 0.00 C ATOM 450 CG GLU A 33 -1.677 10.129 -8.452 1.00 0.00 C ATOM 451 CD GLU A 33 -1.519 10.248 -9.970 1.00 0.00 C ATOM 452 OE1 GLU A 33 -0.916 11.217 -10.456 1.00 0.00 O ATOM 453 OE2 GLU A 33 -2.048 9.288 -10.650 1.00 0.00 O ATOM 0 H GLU A 33 -0.298 8.825 -5.435 1.00 0.00 H new ATOM 0 HA GLU A 33 -1.578 7.786 -7.759 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -0.132 10.171 -6.948 1.00 0.00 H new ATOM 0 HB3 GLU A 33 0.419 9.627 -8.520 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.523 9.482 -8.220 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -1.899 11.108 -8.028 1.00 0.00 H new ATOM 461 N GLN A 34 1.633 7.228 -7.336 1.00 0.00 N ATOM 462 CA GLN A 34 2.751 6.418 -7.790 1.00 0.00 C ATOM 463 C GLN A 34 2.316 4.962 -7.967 1.00 0.00 C ATOM 464 O GLN A 34 2.764 4.284 -8.889 1.00 0.00 O ATOM 465 CB GLN A 34 3.933 6.524 -6.824 1.00 0.00 C ATOM 466 CG GLN A 34 4.511 7.941 -6.817 1.00 0.00 C ATOM 467 CD GLN A 34 4.649 8.483 -8.241 1.00 0.00 C ATOM 468 OE1 GLN A 34 4.994 7.774 -9.172 1.00 0.00 O ATOM 469 NE2 GLN A 34 4.361 9.776 -8.358 1.00 0.00 N ATOM 0 H GLN A 34 1.823 7.792 -6.507 1.00 0.00 H new ATOM 0 HA GLN A 34 3.080 6.798 -8.757 1.00 0.00 H new ATOM 0 HB2 GLN A 34 3.611 6.254 -5.818 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.707 5.813 -7.112 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.865 8.598 -6.235 1.00 0.00 H new ATOM 0 HG3 GLN A 34 5.486 7.938 -6.329 1.00 0.00 H new ATOM 0 HE21 GLN A 34 4.078 10.312 -7.537 1.00 0.00 H new ATOM 0 HE22 GLN A 34 4.423 10.232 -9.268 1.00 0.00 H new ATOM 478 N CYS A 35 1.446 4.525 -7.067 1.00 0.00 N ATOM 479 CA CYS A 35 0.945 3.162 -7.112 1.00 0.00 C ATOM 480 C CYS A 35 -0.252 3.121 -8.063 1.00 0.00 C ATOM 481 O CYS A 35 -1.310 2.600 -7.713 1.00 0.00 O ATOM 482 CB CYS A 35 0.585 2.646 -5.718 1.00 0.00 C ATOM 483 SG CYS A 35 1.545 3.393 -4.351 1.00 0.00 S ATOM 0 H CYS A 35 1.076 5.091 -6.303 1.00 0.00 H new ATOM 0 HA CYS A 35 1.725 2.497 -7.483 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.475 2.829 -5.541 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.730 1.566 -5.697 1.00 0.00 H new ATOM 0 HG CYS A 35 1.156 2.885 -3.219 1.00 0.00 H new ATOM 488 N GLN A 36 -0.047 3.679 -9.247 1.00 0.00 N ATOM 489 CA GLN A 36 -1.097 3.713 -10.251 1.00 0.00 C ATOM 490 C GLN A 36 -0.489 3.717 -11.655 1.00 0.00 C ATOM 491 O GLN A 36 -0.609 4.700 -12.384 1.00 0.00 O ATOM 492 CB GLN A 36 -2.012 4.922 -10.046 1.00 0.00 C ATOM 493 CG GLN A 36 -3.481 4.497 -10.007 1.00 0.00 C ATOM 494 CD GLN A 36 -4.371 5.645 -9.527 1.00 0.00 C ATOM 495 OE1 GLN A 36 -5.325 6.040 -10.177 1.00 0.00 O ATOM 496 NE2 GLN A 36 -4.008 6.156 -8.354 1.00 0.00 N ATOM 0 H GLN A 36 0.831 4.111 -9.534 1.00 0.00 H new ATOM 0 HA GLN A 36 -1.706 2.815 -10.143 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -1.751 5.427 -9.116 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -1.859 5.640 -10.852 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -3.797 4.177 -11.000 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -3.598 3.640 -9.344 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -3.198 5.778 -7.862 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -4.539 6.926 -7.947 1.00 0.00 H new ATOM 505 N SER A 37 0.151 2.607 -11.991 1.00 0.00 N ATOM 506 CA SER A 37 0.777 2.470 -13.295 1.00 0.00 C ATOM 507 C SER A 37 1.168 1.010 -13.538 1.00 0.00 C ATOM 508 O SER A 37 0.542 0.323 -14.344 1.00 0.00 O ATOM 509 CB SER A 37 2.006 3.374 -13.413 1.00 0.00 C ATOM 510 OG SER A 37 1.749 4.521 -14.219 1.00 0.00 O ATOM 0 H SER A 37 0.250 1.794 -11.383 1.00 0.00 H new ATOM 0 HA SER A 37 0.057 2.778 -14.054 1.00 0.00 H new ATOM 0 HB2 SER A 37 2.319 3.692 -12.419 1.00 0.00 H new ATOM 0 HB3 SER A 37 2.833 2.808 -13.841 1.00 0.00 H new ATOM 0 HG SER A 37 0.917 4.948 -13.925 1.00 0.00 H new ATOM 516 N CYS A 38 2.199 0.581 -12.825 1.00 0.00 N ATOM 517 CA CYS A 38 2.679 -0.785 -12.953 1.00 0.00 C ATOM 518 C CYS A 38 1.647 -1.719 -12.318 1.00 0.00 C ATOM 519 O CYS A 38 1.737 -2.937 -12.461 1.00 0.00 O ATOM 520 CB CYS A 38 4.066 -0.957 -12.329 1.00 0.00 C ATOM 521 SG CYS A 38 5.087 0.527 -12.653 1.00 0.00 S ATOM 0 H CYS A 38 2.715 1.154 -12.157 1.00 0.00 H new ATOM 0 HA CYS A 38 2.793 -1.036 -14.008 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.973 -1.117 -11.255 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.553 -1.841 -12.742 1.00 0.00 H new ATOM 0 HG CYS A 38 6.261 0.371 -12.117 1.00 0.00 H new ATOM 526 N HIS A 39 0.691 -1.112 -11.630 1.00 0.00 N ATOM 527 CA HIS A 39 -0.356 -1.874 -10.973 1.00 0.00 C ATOM 528 C HIS A 39 -1.714 -1.508 -11.577 1.00 0.00 C ATOM 529 O HIS A 39 -2.167 -2.145 -12.527 1.00 0.00 O ATOM 530 CB HIS A 39 -0.308 -1.670 -9.458 1.00 0.00 C ATOM 531 CG HIS A 39 0.914 -2.264 -8.797 1.00 0.00 C ATOM 532 ND1 HIS A 39 1.191 -3.620 -8.815 1.00 0.00 N ATOM 533 CD2 HIS A 39 1.927 -1.673 -8.101 1.00 0.00 C ATOM 534 CE1 HIS A 39 2.322 -3.825 -8.156 1.00 0.00 C ATOM 535 NE2 HIS A 39 2.776 -2.617 -7.714 1.00 0.00 N ATOM 0 H HIS A 39 0.620 -0.101 -11.514 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.196 -2.939 -11.143 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -0.341 -0.602 -9.244 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.200 -2.112 -9.014 1.00 0.00 H new ATOM 0 HD2 HIS A 39 2.022 -0.616 -7.899 1.00 0.00 H new ATOM 0 HE1 HIS A 39 2.800 -4.780 -7.997 1.00 0.00 H new ATOM 0 HE2 HIS A 39 3.628 -2.464 -7.175 1.00 0.00 H new ATOM 543 N GLY A 40 -2.324 -0.483 -11.001 1.00 0.00 N ATOM 544 CA GLY A 40 -3.621 -0.024 -11.471 1.00 0.00 C ATOM 545 C GLY A 40 -4.395 0.671 -10.349 1.00 0.00 C ATOM 546 O GLY A 40 -3.805 1.118 -9.367 1.00 0.00 O ATOM 0 H GLY A 40 -1.945 0.043 -10.213 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -3.487 0.664 -12.306 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -4.197 -0.870 -11.845 1.00 0.00 H new ATOM 550 N SER A 41 -5.706 0.740 -10.533 1.00 0.00 N ATOM 551 CA SER A 41 -6.568 1.372 -9.549 1.00 0.00 C ATOM 552 C SER A 41 -7.311 0.306 -8.742 1.00 0.00 C ATOM 553 O SER A 41 -7.656 -0.750 -9.271 1.00 0.00 O ATOM 554 CB SER A 41 -7.563 2.322 -10.218 1.00 0.00 C ATOM 555 OG SER A 41 -6.971 3.046 -11.292 1.00 0.00 O ATOM 0 H SER A 41 -6.192 0.368 -11.349 1.00 0.00 H new ATOM 0 HA SER A 41 -5.944 1.959 -8.875 1.00 0.00 H new ATOM 0 HB2 SER A 41 -8.414 1.752 -10.591 1.00 0.00 H new ATOM 0 HB3 SER A 41 -7.949 3.023 -9.478 1.00 0.00 H new ATOM 0 HG SER A 41 -7.639 3.640 -11.694 1.00 0.00 H new ATOM 561 N LEU A 42 -7.536 0.619 -7.474 1.00 0.00 N ATOM 562 CA LEU A 42 -8.232 -0.299 -6.589 1.00 0.00 C ATOM 563 C LEU A 42 -9.595 -0.646 -7.191 1.00 0.00 C ATOM 564 O LEU A 42 -10.092 -1.757 -7.013 1.00 0.00 O ATOM 565 CB LEU A 42 -8.314 0.278 -5.175 1.00 0.00 C ATOM 566 CG LEU A 42 -6.990 0.739 -4.561 1.00 0.00 C ATOM 567 CD1 LEU A 42 -7.165 2.061 -3.811 1.00 0.00 C ATOM 568 CD2 LEU A 42 -6.390 -0.350 -3.670 1.00 0.00 C ATOM 0 H LEU A 42 -7.248 1.496 -7.039 1.00 0.00 H new ATOM 0 HA LEU A 42 -7.677 -1.232 -6.496 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -9.000 1.125 -5.189 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -8.752 -0.476 -4.521 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.282 0.919 -5.370 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.210 2.366 -3.384 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -7.516 2.828 -4.502 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -7.895 1.932 -3.012 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -5.450 0.003 -3.246 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -7.085 -0.585 -2.864 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -6.206 -1.246 -4.264 1.00 0.00 H new ATOM 580 N ALA A 43 -10.162 0.325 -7.892 1.00 0.00 N ATOM 581 CA ALA A 43 -11.458 0.137 -8.521 1.00 0.00 C ATOM 582 C ALA A 43 -11.326 -0.884 -9.653 1.00 0.00 C ATOM 583 O ALA A 43 -12.327 -1.315 -10.225 1.00 0.00 O ATOM 584 CB ALA A 43 -11.990 1.485 -9.010 1.00 0.00 C ATOM 0 H ALA A 43 -9.747 1.245 -8.038 1.00 0.00 H new ATOM 0 HA ALA A 43 -12.179 -0.256 -7.804 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -12.962 1.343 -9.482 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -12.093 2.164 -8.164 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -11.294 1.910 -9.734 1.00 0.00 H new ATOM 590 N GLU A 44 -10.084 -1.241 -9.944 1.00 0.00 N ATOM 591 CA GLU A 44 -9.809 -2.203 -10.998 1.00 0.00 C ATOM 592 C GLU A 44 -9.152 -3.455 -10.415 1.00 0.00 C ATOM 593 O GLU A 44 -8.458 -4.184 -11.123 1.00 0.00 O ATOM 594 CB GLU A 44 -8.935 -1.584 -12.090 1.00 0.00 C ATOM 595 CG GLU A 44 -9.793 -1.012 -13.220 1.00 0.00 C ATOM 596 CD GLU A 44 -8.952 -0.756 -14.472 1.00 0.00 C ATOM 597 OE1 GLU A 44 -8.726 -1.680 -15.267 1.00 0.00 O ATOM 598 OE2 GLU A 44 -8.527 0.455 -14.606 1.00 0.00 O ATOM 0 H GLU A 44 -9.256 -0.881 -9.468 1.00 0.00 H new ATOM 0 HA GLU A 44 -10.755 -2.492 -11.456 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -8.317 -0.794 -11.662 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -8.257 -2.338 -12.489 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -10.600 -1.706 -13.455 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -10.258 -0.082 -12.893 1.00 0.00 H new ATOM 606 N MET A 45 -9.394 -3.668 -9.129 1.00 0.00 N ATOM 607 CA MET A 45 -8.834 -4.820 -8.443 1.00 0.00 C ATOM 608 C MET A 45 -9.942 -5.729 -7.905 1.00 0.00 C ATOM 609 O MET A 45 -11.118 -5.519 -8.197 1.00 0.00 O ATOM 610 CB MET A 45 -7.954 -4.347 -7.285 1.00 0.00 C ATOM 611 CG MET A 45 -6.812 -3.463 -7.790 1.00 0.00 C ATOM 612 SD MET A 45 -5.555 -3.312 -6.532 1.00 0.00 S ATOM 613 CE MET A 45 -4.612 -1.950 -7.197 1.00 0.00 C ATOM 0 H MET A 45 -9.970 -3.062 -8.545 1.00 0.00 H new ATOM 0 HA MET A 45 -8.237 -5.389 -9.155 1.00 0.00 H new ATOM 0 HB2 MET A 45 -8.558 -3.792 -6.567 1.00 0.00 H new ATOM 0 HB3 MET A 45 -7.545 -5.209 -6.758 1.00 0.00 H new ATOM 0 HG2 MET A 45 -6.382 -3.892 -8.695 1.00 0.00 H new ATOM 0 HG3 MET A 45 -7.194 -2.477 -8.054 1.00 0.00 H new ATOM 0 HE1 MET A 45 -3.781 -1.723 -6.529 1.00 0.00 H new ATOM 0 HE2 MET A 45 -4.225 -2.221 -8.179 1.00 0.00 H new ATOM 0 HE3 MET A 45 -5.254 -1.074 -7.289 1.00 0.00 H new ATOM 623 N ASP A 46 -9.526 -6.719 -7.129 1.00 0.00 N ATOM 624 CA ASP A 46 -10.468 -7.660 -6.547 1.00 0.00 C ATOM 625 C ASP A 46 -11.574 -6.888 -5.825 1.00 0.00 C ATOM 626 O ASP A 46 -11.524 -5.662 -5.738 1.00 0.00 O ATOM 627 CB ASP A 46 -9.780 -8.567 -5.525 1.00 0.00 C ATOM 628 CG ASP A 46 -8.307 -8.866 -5.814 1.00 0.00 C ATOM 629 OD1 ASP A 46 -7.418 -8.515 -5.025 1.00 0.00 O ATOM 630 OD2 ASP A 46 -8.085 -9.496 -6.918 1.00 0.00 O ATOM 0 H ASP A 46 -8.549 -6.890 -6.890 1.00 0.00 H new ATOM 0 HA ASP A 46 -10.877 -8.270 -7.353 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -9.855 -8.103 -4.541 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -10.324 -9.510 -5.475 1.00 0.00 H new ATOM 636 N ASP A 47 -12.545 -7.637 -5.326 1.00 0.00 N ATOM 637 CA ASP A 47 -13.662 -7.038 -4.614 1.00 0.00 C ATOM 638 C ASP A 47 -13.228 -6.701 -3.186 1.00 0.00 C ATOM 639 O ASP A 47 -14.037 -6.245 -2.379 1.00 0.00 O ATOM 640 CB ASP A 47 -14.845 -8.005 -4.533 1.00 0.00 C ATOM 641 CG ASP A 47 -16.220 -7.338 -4.450 1.00 0.00 C ATOM 642 OD1 ASP A 47 -16.351 -6.203 -3.968 1.00 0.00 O ATOM 643 OD2 ASP A 47 -17.196 -8.042 -4.913 1.00 0.00 O ATOM 0 H ASP A 47 -12.582 -8.654 -5.400 1.00 0.00 H new ATOM 0 HA ASP A 47 -13.965 -6.141 -5.154 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -14.825 -8.654 -5.408 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -14.714 -8.643 -3.659 1.00 0.00 H new ATOM 649 N ASN A 48 -11.953 -6.939 -2.917 1.00 0.00 N ATOM 650 CA ASN A 48 -11.402 -6.666 -1.600 1.00 0.00 C ATOM 651 C ASN A 48 -10.677 -5.319 -1.625 1.00 0.00 C ATOM 652 O ASN A 48 -10.544 -4.663 -0.593 1.00 0.00 O ATOM 653 CB ASN A 48 -10.392 -7.740 -1.192 1.00 0.00 C ATOM 654 CG ASN A 48 -10.978 -9.141 -1.375 1.00 0.00 C ATOM 655 OD1 ASN A 48 -12.121 -9.319 -1.761 1.00 0.00 O ATOM 656 ND2 ASN A 48 -10.133 -10.124 -1.075 1.00 0.00 N ATOM 0 H ASN A 48 -11.285 -7.318 -3.588 1.00 0.00 H new ATOM 0 HA ASN A 48 -12.225 -6.656 -0.885 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -9.487 -7.639 -1.791 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -10.103 -7.596 -0.151 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -10.429 -11.096 -1.163 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -9.189 -9.906 -0.757 1.00 0.00 H new ATOM 663 N HIS A 49 -10.226 -4.947 -2.814 1.00 0.00 N ATOM 664 CA HIS A 49 -9.518 -3.690 -2.986 1.00 0.00 C ATOM 665 C HIS A 49 -10.499 -2.605 -3.434 1.00 0.00 C ATOM 666 O HIS A 49 -10.283 -1.422 -3.174 1.00 0.00 O ATOM 667 CB HIS A 49 -8.340 -3.858 -3.948 1.00 0.00 C ATOM 668 CG HIS A 49 -7.118 -4.483 -3.319 1.00 0.00 C ATOM 669 ND1 HIS A 49 -6.985 -5.848 -3.134 1.00 0.00 N ATOM 670 CD2 HIS A 49 -5.975 -3.916 -2.836 1.00 0.00 C ATOM 671 CE1 HIS A 49 -5.812 -6.081 -2.564 1.00 0.00 C ATOM 672 NE2 HIS A 49 -5.188 -4.882 -2.379 1.00 0.00 N ATOM 0 H HIS A 49 -10.337 -5.494 -3.668 1.00 0.00 H new ATOM 0 HA HIS A 49 -9.092 -3.375 -2.033 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -8.657 -4.473 -4.791 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -8.070 -2.881 -4.350 1.00 0.00 H new ATOM 0 HD1 HIS A 49 -7.673 -6.555 -3.393 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -5.749 -2.860 -2.827 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -5.419 -7.050 -2.293 1.00 0.00 H new ATOM 680 N LYS A 50 -11.556 -3.046 -4.100 1.00 0.00 N ATOM 681 CA LYS A 50 -12.571 -2.128 -4.587 1.00 0.00 C ATOM 682 C LYS A 50 -13.168 -1.361 -3.405 1.00 0.00 C ATOM 683 O LYS A 50 -12.957 -0.163 -3.231 1.00 0.00 O ATOM 684 CB LYS A 50 -13.612 -2.874 -5.424 1.00 0.00 C ATOM 685 CG LYS A 50 -13.211 -2.900 -6.901 1.00 0.00 C ATOM 686 CD LYS A 50 -14.251 -3.647 -7.738 1.00 0.00 C ATOM 687 CE LYS A 50 -13.818 -5.093 -7.987 1.00 0.00 C ATOM 688 NZ LYS A 50 -14.998 -5.985 -8.041 1.00 0.00 N ATOM 0 H LYS A 50 -11.731 -4.028 -4.314 1.00 0.00 H new ATOM 0 HA LYS A 50 -12.127 -1.390 -5.256 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -13.718 -3.894 -5.054 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -14.584 -2.393 -5.316 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -13.106 -1.880 -7.271 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -12.239 -3.380 -7.009 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -15.213 -3.635 -7.225 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -14.391 -3.136 -8.691 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -13.263 -5.157 -8.923 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -13.144 -5.419 -7.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -14.687 -6.963 -8.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -15.511 -5.937 -7.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -15.626 -5.683 -8.813 1.00 0.00 H new ATOM 701 N PRO A 51 -13.929 -2.091 -2.585 1.00 0.00 N ATOM 702 CA PRO A 51 -14.589 -1.572 -1.406 1.00 0.00 C ATOM 703 C PRO A 51 -13.769 -0.429 -0.824 1.00 0.00 C ATOM 704 O PRO A 51 -14.347 0.599 -0.475 1.00 0.00 O ATOM 705 CB PRO A 51 -14.648 -2.752 -0.439 1.00 0.00 C ATOM 706 CG PRO A 51 -14.769 -3.963 -1.421 1.00 0.00 C ATOM 707 CD PRO A 51 -14.197 -3.502 -2.760 1.00 0.00 C ATOM 0 HA PRO A 51 -15.583 -1.176 -1.615 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -13.755 -2.817 0.182 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -15.501 -2.686 0.236 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -14.220 -4.825 -1.042 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -15.809 -4.270 -1.530 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -13.288 -4.049 -3.010 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -14.905 -3.672 -3.571 1.00 0.00 H new ATOM 715 N HIS A 52 -12.462 -0.624 -0.729 1.00 0.00 N ATOM 716 CA HIS A 52 -11.590 0.403 -0.185 1.00 0.00 C ATOM 717 C HIS A 52 -11.359 1.490 -1.236 1.00 0.00 C ATOM 718 O HIS A 52 -11.494 2.678 -0.946 1.00 0.00 O ATOM 719 CB HIS A 52 -10.286 -0.209 0.331 1.00 0.00 C ATOM 720 CG HIS A 52 -10.470 -1.159 1.490 1.00 0.00 C ATOM 721 ND1 HIS A 52 -10.072 -2.484 1.444 1.00 0.00 N ATOM 722 CD2 HIS A 52 -11.012 -0.963 2.726 1.00 0.00 C ATOM 723 CE1 HIS A 52 -10.367 -3.050 2.605 1.00 0.00 C ATOM 724 NE2 HIS A 52 -10.950 -2.106 3.398 1.00 0.00 N ATOM 0 H HIS A 52 -11.986 -1.478 -1.020 1.00 0.00 H new ATOM 0 HA HIS A 52 -12.068 0.873 0.674 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -9.797 -0.739 -0.486 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -9.615 0.594 0.636 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -9.627 -2.946 0.651 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -11.422 -0.035 3.096 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -10.179 -4.078 2.876 1.00 0.00 H new ATOM 732 N ASP A 53 -11.016 1.045 -2.436 1.00 0.00 N ATOM 733 CA ASP A 53 -10.766 1.965 -3.532 1.00 0.00 C ATOM 734 C ASP A 53 -11.429 3.309 -3.226 1.00 0.00 C ATOM 735 O ASP A 53 -12.646 3.446 -3.347 1.00 0.00 O ATOM 736 CB ASP A 53 -11.353 1.434 -4.842 1.00 0.00 C ATOM 737 CG ASP A 53 -11.115 2.323 -6.064 1.00 0.00 C ATOM 738 OD1 ASP A 53 -9.969 2.672 -6.386 1.00 0.00 O ATOM 739 OD2 ASP A 53 -12.180 2.663 -6.707 1.00 0.00 O ATOM 0 H ASP A 53 -10.905 0.059 -2.673 1.00 0.00 H new ATOM 0 HA ASP A 53 -9.687 2.076 -3.640 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -10.929 0.449 -5.040 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -12.427 1.299 -4.713 1.00 0.00 H new ATOM 745 N GLY A 54 -10.601 4.266 -2.836 1.00 0.00 N ATOM 746 CA GLY A 54 -11.093 5.595 -2.512 1.00 0.00 C ATOM 747 C GLY A 54 -11.439 5.704 -1.026 1.00 0.00 C ATOM 748 O GLY A 54 -12.543 6.113 -0.670 1.00 0.00 O ATOM 0 H GLY A 54 -9.593 4.148 -2.737 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -10.339 6.339 -2.769 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -11.976 5.816 -3.112 1.00 0.00 H new ATOM 752 N LEU A 55 -10.475 5.330 -0.197 1.00 0.00 N ATOM 753 CA LEU A 55 -10.664 5.381 1.242 1.00 0.00 C ATOM 754 C LEU A 55 -9.301 5.491 1.928 1.00 0.00 C ATOM 755 O LEU A 55 -9.013 6.487 2.589 1.00 0.00 O ATOM 756 CB LEU A 55 -11.496 4.187 1.716 1.00 0.00 C ATOM 757 CG LEU A 55 -13.013 4.330 1.579 1.00 0.00 C ATOM 758 CD1 LEU A 55 -13.732 3.098 2.131 1.00 0.00 C ATOM 759 CD2 LEU A 55 -13.503 5.622 2.236 1.00 0.00 C ATOM 0 H LEU A 55 -9.561 4.990 -0.495 1.00 0.00 H new ATOM 0 HA LEU A 55 -11.234 6.268 1.520 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -11.182 3.306 1.157 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -11.262 3.999 2.764 1.00 0.00 H new ATOM 0 HG LEU A 55 -13.256 4.396 0.518 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -14.809 3.226 2.021 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -13.413 2.213 1.580 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -13.487 2.976 3.186 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -14.585 5.699 2.124 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -13.247 5.611 3.296 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -13.027 6.477 1.757 1.00 0.00 H new ATOM 771 N LEU A 56 -8.497 4.453 1.747 1.00 0.00 N ATOM 772 CA LEU A 56 -7.171 4.420 2.340 1.00 0.00 C ATOM 773 C LEU A 56 -6.144 4.065 1.263 1.00 0.00 C ATOM 774 O LEU A 56 -6.385 3.187 0.435 1.00 0.00 O ATOM 775 CB LEU A 56 -7.147 3.480 3.546 1.00 0.00 C ATOM 776 CG LEU A 56 -6.979 1.992 3.234 1.00 0.00 C ATOM 777 CD1 LEU A 56 -5.956 1.347 4.170 1.00 0.00 C ATOM 778 CD2 LEU A 56 -8.326 1.268 3.272 1.00 0.00 C ATOM 0 H LEU A 56 -8.739 3.628 1.198 1.00 0.00 H new ATOM 0 HA LEU A 56 -6.902 5.403 2.726 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -6.334 3.787 4.204 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -8.075 3.612 4.103 1.00 0.00 H new ATOM 0 HG LEU A 56 -6.591 1.898 2.220 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -5.856 0.289 3.926 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -4.991 1.840 4.050 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -6.291 1.451 5.202 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -8.178 0.212 3.047 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -8.766 1.369 4.264 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -8.996 1.706 2.532 1.00 0.00 H new ATOM 790 N MET A 57 -5.021 4.766 1.308 1.00 0.00 N ATOM 791 CA MET A 57 -3.956 4.536 0.346 1.00 0.00 C ATOM 792 C MET A 57 -3.402 3.115 0.471 1.00 0.00 C ATOM 793 O MET A 57 -3.718 2.403 1.423 1.00 0.00 O ATOM 794 CB MET A 57 -2.830 5.545 0.578 1.00 0.00 C ATOM 795 CG MET A 57 -3.213 6.926 0.041 1.00 0.00 C ATOM 796 SD MET A 57 -4.146 7.823 1.270 1.00 0.00 S ATOM 797 CE MET A 57 -5.398 8.559 0.233 1.00 0.00 C ATOM 0 H MET A 57 -4.825 5.494 1.995 1.00 0.00 H new ATOM 0 HA MET A 57 -4.365 4.660 -0.657 1.00 0.00 H new ATOM 0 HB2 MET A 57 -2.611 5.613 1.644 1.00 0.00 H new ATOM 0 HB3 MET A 57 -1.920 5.199 0.087 1.00 0.00 H new ATOM 0 HG2 MET A 57 -2.315 7.484 -0.224 1.00 0.00 H new ATOM 0 HG3 MET A 57 -3.803 6.820 -0.869 1.00 0.00 H new ATOM 0 HE1 MET A 57 -6.071 9.159 0.845 1.00 0.00 H new ATOM 0 HE2 MET A 57 -4.924 9.195 -0.514 1.00 0.00 H new ATOM 0 HE3 MET A 57 -5.965 7.773 -0.267 1.00 0.00 H new ATOM 807 N CYS A 58 -2.584 2.745 -0.504 1.00 0.00 N ATOM 808 CA CYS A 58 -1.983 1.423 -0.515 1.00 0.00 C ATOM 809 C CYS A 58 -1.153 1.261 0.761 1.00 0.00 C ATOM 810 O CYS A 58 -1.533 0.516 1.663 1.00 0.00 O ATOM 811 CB CYS A 58 -1.144 1.193 -1.773 1.00 0.00 C ATOM 812 SG CYS A 58 -1.931 1.742 -3.331 1.00 0.00 S ATOM 0 H CYS A 58 -2.324 3.338 -1.292 1.00 0.00 H new ATOM 0 HA CYS A 58 -2.767 0.666 -0.537 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -0.194 1.714 -1.659 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -0.917 0.130 -1.852 1.00 0.00 H new ATOM 0 HG CYS A 58 -1.365 1.145 -4.337 1.00 0.00 H new ATOM 817 N ALA A 59 -0.036 1.972 0.796 1.00 0.00 N ATOM 818 CA ALA A 59 0.851 1.917 1.946 1.00 0.00 C ATOM 819 C ALA A 59 0.015 1.804 3.223 1.00 0.00 C ATOM 820 O ALA A 59 0.260 0.930 4.053 1.00 0.00 O ATOM 821 CB ALA A 59 1.759 3.149 1.950 1.00 0.00 C ATOM 0 H ALA A 59 0.276 2.590 0.046 1.00 0.00 H new ATOM 0 HA ALA A 59 1.494 1.039 1.894 1.00 0.00 H new ATOM 0 HB1 ALA A 59 2.424 3.108 2.812 1.00 0.00 H new ATOM 0 HB2 ALA A 59 2.351 3.167 1.035 1.00 0.00 H new ATOM 0 HB3 ALA A 59 1.149 4.051 2.005 1.00 0.00 H new ATOM 827 N ASP A 60 -0.953 2.701 3.340 1.00 0.00 N ATOM 828 CA ASP A 60 -1.825 2.713 4.502 1.00 0.00 C ATOM 829 C ASP A 60 -2.107 1.274 4.937 1.00 0.00 C ATOM 830 O ASP A 60 -2.287 1.004 6.124 1.00 0.00 O ATOM 831 CB ASP A 60 -3.164 3.380 4.179 1.00 0.00 C ATOM 832 CG ASP A 60 -3.474 4.636 4.996 1.00 0.00 C ATOM 833 OD1 ASP A 60 -4.491 4.703 5.702 1.00 0.00 O ATOM 834 OD2 ASP A 60 -2.608 5.586 4.885 1.00 0.00 O ATOM 0 H ASP A 60 -1.153 3.425 2.649 1.00 0.00 H new ATOM 0 HA ASP A 60 -1.325 3.272 5.293 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -3.177 3.641 3.121 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -3.962 2.655 4.339 1.00 0.00 H new ATOM 840 N CYS A 61 -2.137 0.387 3.953 1.00 0.00 N ATOM 841 CA CYS A 61 -2.394 -1.018 4.220 1.00 0.00 C ATOM 842 C CYS A 61 -1.086 -1.789 4.036 1.00 0.00 C ATOM 843 O CYS A 61 -0.654 -2.509 4.934 1.00 0.00 O ATOM 844 CB CYS A 61 -3.511 -1.567 3.330 1.00 0.00 C ATOM 845 SG CYS A 61 -5.036 -1.804 4.314 1.00 0.00 S ATOM 0 H CYS A 61 -1.988 0.614 2.970 1.00 0.00 H new ATOM 0 HA CYS A 61 -2.744 -1.138 5.245 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -3.703 -0.879 2.507 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -3.203 -2.514 2.888 1.00 0.00 H new ATOM 0 HG CYS A 61 -5.069 -0.935 5.280 1.00 0.00 H new ATOM 850 N HIS A 62 -0.492 -1.613 2.864 1.00 0.00 N ATOM 851 CA HIS A 62 0.758 -2.283 2.550 1.00 0.00 C ATOM 852 C HIS A 62 1.930 -1.463 3.092 1.00 0.00 C ATOM 853 O HIS A 62 2.825 -1.080 2.340 1.00 0.00 O ATOM 854 CB HIS A 62 0.868 -2.553 1.048 1.00 0.00 C ATOM 855 CG HIS A 62 -0.199 -3.478 0.511 1.00 0.00 C ATOM 856 ND1 HIS A 62 -0.339 -4.787 0.937 1.00 0.00 N ATOM 857 CD2 HIS A 62 -1.173 -3.269 -0.420 1.00 0.00 C ATOM 858 CE1 HIS A 62 -1.355 -5.332 0.285 1.00 0.00 C ATOM 859 NE2 HIS A 62 -1.870 -4.390 -0.556 1.00 0.00 N ATOM 0 H HIS A 62 -0.854 -1.016 2.121 1.00 0.00 H new ATOM 0 HA HIS A 62 0.785 -3.257 3.038 1.00 0.00 H new ATOM 0 HB2 HIS A 62 0.815 -1.604 0.514 1.00 0.00 H new ATOM 0 HB3 HIS A 62 1.847 -2.983 0.837 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -1.348 -2.348 -0.956 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -1.713 -6.345 0.399 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -2.661 -4.525 -1.186 1.00 0.00 H new ATOM 867 N ALA A 63 1.888 -1.218 4.394 1.00 0.00 N ATOM 868 CA ALA A 63 2.935 -0.450 5.045 1.00 0.00 C ATOM 869 C ALA A 63 4.291 -0.840 4.452 1.00 0.00 C ATOM 870 O ALA A 63 4.907 -1.834 4.829 1.00 0.00 O ATOM 871 CB ALA A 63 2.872 -0.681 6.557 1.00 0.00 C ATOM 0 H ALA A 63 1.145 -1.538 5.015 1.00 0.00 H new ATOM 0 HA ALA A 63 2.793 0.617 4.871 1.00 0.00 H new ATOM 0 HB1 ALA A 63 3.658 -0.105 7.046 1.00 0.00 H new ATOM 0 HB2 ALA A 63 1.900 -0.362 6.934 1.00 0.00 H new ATOM 0 HB3 ALA A 63 3.013 -1.741 6.769 1.00 0.00 H new ATOM 877 N PRO A 64 4.747 -0.020 3.502 1.00 0.00 N ATOM 878 CA PRO A 64 6.004 -0.196 2.808 1.00 0.00 C ATOM 879 C PRO A 64 7.156 -0.053 3.793 1.00 0.00 C ATOM 880 O PRO A 64 7.957 -0.979 3.910 1.00 0.00 O ATOM 881 CB PRO A 64 6.035 0.918 1.764 1.00 0.00 C ATOM 882 CG PRO A 64 4.548 1.372 1.608 1.00 0.00 C ATOM 883 CD PRO A 64 4.049 1.158 3.035 1.00 0.00 C ATOM 0 HA PRO A 64 6.100 -1.179 2.347 1.00 0.00 H new ATOM 0 HB2 PRO A 64 6.667 1.744 2.088 1.00 0.00 H new ATOM 0 HB3 PRO A 64 6.439 0.560 0.817 1.00 0.00 H new ATOM 0 HG2 PRO A 64 4.462 2.411 1.289 1.00 0.00 H new ATOM 0 HG3 PRO A 64 4.003 0.769 0.882 1.00 0.00 H new ATOM 0 HD2 PRO A 64 4.267 2.021 3.663 1.00 0.00 H new ATOM 0 HD3 PRO A 64 2.969 1.012 3.058 1.00 0.00 H new ATOM 891 N HIS A 65 7.219 1.084 4.471 1.00 0.00 N ATOM 892 CA HIS A 65 8.280 1.322 5.435 1.00 0.00 C ATOM 893 C HIS A 65 7.928 0.648 6.763 1.00 0.00 C ATOM 894 O HIS A 65 7.809 1.316 7.789 1.00 0.00 O ATOM 895 CB HIS A 65 8.552 2.820 5.584 1.00 0.00 C ATOM 896 CG HIS A 65 9.241 3.441 4.393 1.00 0.00 C ATOM 897 ND1 HIS A 65 10.438 2.965 3.888 1.00 0.00 N ATOM 898 CD2 HIS A 65 8.889 4.503 3.613 1.00 0.00 C ATOM 899 CE1 HIS A 65 10.782 3.715 2.851 1.00 0.00 C ATOM 900 NE2 HIS A 65 9.821 4.668 2.682 1.00 0.00 N ATOM 0 H HIS A 65 6.553 1.850 4.372 1.00 0.00 H new ATOM 0 HA HIS A 65 9.208 0.877 5.077 1.00 0.00 H new ATOM 0 HB2 HIS A 65 7.607 3.335 5.753 1.00 0.00 H new ATOM 0 HB3 HIS A 65 9.166 2.981 6.470 1.00 0.00 H new ATOM 0 HD1 HIS A 65 10.966 2.172 4.252 1.00 0.00 H new ATOM 0 HD2 HIS A 65 8.002 5.108 3.732 1.00 0.00 H new ATOM 0 HE1 HIS A 65 11.668 3.593 2.246 1.00 0.00 H new ATOM 908 N GLU A 66 7.770 -0.666 6.699 1.00 0.00 N ATOM 909 CA GLU A 66 7.434 -1.437 7.884 1.00 0.00 C ATOM 910 C GLU A 66 7.154 -2.893 7.506 1.00 0.00 C ATOM 911 O GLU A 66 7.839 -3.802 7.975 1.00 0.00 O ATOM 912 CB GLU A 66 6.242 -0.822 8.618 1.00 0.00 C ATOM 913 CG GLU A 66 6.548 -0.643 10.107 1.00 0.00 C ATOM 914 CD GLU A 66 5.346 -1.041 10.965 1.00 0.00 C ATOM 915 OE1 GLU A 66 4.198 -0.742 10.603 1.00 0.00 O ATOM 916 OE2 GLU A 66 5.636 -1.686 12.044 1.00 0.00 O ATOM 0 H GLU A 66 7.868 -1.216 5.846 1.00 0.00 H new ATOM 0 HA GLU A 66 8.286 -1.415 8.563 1.00 0.00 H new ATOM 0 HB2 GLU A 66 5.996 0.143 8.175 1.00 0.00 H new ATOM 0 HB3 GLU A 66 5.367 -1.461 8.497 1.00 0.00 H new ATOM 0 HG2 GLU A 66 7.411 -1.250 10.380 1.00 0.00 H new ATOM 0 HG3 GLU A 66 6.813 0.396 10.305 1.00 0.00 H new ATOM 924 N ALA A 67 6.147 -3.070 6.664 1.00 0.00 N ATOM 925 CA ALA A 67 5.768 -4.400 6.219 1.00 0.00 C ATOM 926 C ALA A 67 6.912 -5.004 5.401 1.00 0.00 C ATOM 927 O ALA A 67 7.926 -4.350 5.168 1.00 0.00 O ATOM 928 CB ALA A 67 4.462 -4.321 5.426 1.00 0.00 C ATOM 0 H ALA A 67 5.582 -2.314 6.278 1.00 0.00 H new ATOM 0 HA ALA A 67 5.591 -5.055 7.072 1.00 0.00 H new ATOM 0 HB1 ALA A 67 4.178 -5.319 5.092 1.00 0.00 H new ATOM 0 HB2 ALA A 67 3.675 -3.913 6.060 1.00 0.00 H new ATOM 0 HB3 ALA A 67 4.601 -3.675 4.559 1.00 0.00 H new ATOM 934 N LYS A 68 6.708 -6.247 4.988 1.00 0.00 N ATOM 935 CA LYS A 68 7.710 -6.947 4.201 1.00 0.00 C ATOM 936 C LYS A 68 7.013 -7.786 3.127 1.00 0.00 C ATOM 937 O LYS A 68 6.020 -8.456 3.405 1.00 0.00 O ATOM 938 CB LYS A 68 8.636 -7.757 5.110 1.00 0.00 C ATOM 939 CG LYS A 68 8.772 -7.096 6.483 1.00 0.00 C ATOM 940 CD LYS A 68 9.684 -7.915 7.398 1.00 0.00 C ATOM 941 CE LYS A 68 10.778 -7.038 8.009 1.00 0.00 C ATOM 942 NZ LYS A 68 11.010 -7.408 9.424 1.00 0.00 N ATOM 0 H LYS A 68 5.865 -6.787 5.183 1.00 0.00 H new ATOM 0 HA LYS A 68 8.353 -6.236 3.683 1.00 0.00 H new ATOM 0 HB2 LYS A 68 8.245 -8.768 5.226 1.00 0.00 H new ATOM 0 HB3 LYS A 68 9.619 -7.847 4.647 1.00 0.00 H new ATOM 0 HG2 LYS A 68 9.175 -6.090 6.368 1.00 0.00 H new ATOM 0 HG3 LYS A 68 7.788 -6.995 6.941 1.00 0.00 H new ATOM 0 HD2 LYS A 68 9.093 -8.372 8.192 1.00 0.00 H new ATOM 0 HD3 LYS A 68 10.139 -8.728 6.831 1.00 0.00 H new ATOM 0 HE2 LYS A 68 11.702 -7.151 7.441 1.00 0.00 H new ATOM 0 HE3 LYS A 68 10.490 -5.989 7.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 11.756 -6.803 9.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 10.132 -7.278 9.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 11.306 -8.404 9.478 1.00 0.00 H new ATOM 955 N VAL A 69 7.562 -7.721 1.923 1.00 0.00 N ATOM 956 CA VAL A 69 7.006 -8.467 0.806 1.00 0.00 C ATOM 957 C VAL A 69 6.460 -9.803 1.312 1.00 0.00 C ATOM 958 O VAL A 69 7.142 -10.518 2.046 1.00 0.00 O ATOM 959 CB VAL A 69 8.059 -8.628 -0.292 1.00 0.00 C ATOM 960 CG1 VAL A 69 7.784 -9.873 -1.137 1.00 0.00 C ATOM 961 CG2 VAL A 69 8.134 -7.375 -1.168 1.00 0.00 C ATOM 0 H VAL A 69 8.386 -7.164 1.696 1.00 0.00 H new ATOM 0 HA VAL A 69 6.173 -7.923 0.361 1.00 0.00 H new ATOM 0 HB VAL A 69 9.028 -8.758 0.190 1.00 0.00 H new ATOM 0 HG11 VAL A 69 8.547 -9.964 -1.910 1.00 0.00 H new ATOM 0 HG12 VAL A 69 7.806 -10.757 -0.500 1.00 0.00 H new ATOM 0 HG13 VAL A 69 6.803 -9.786 -1.604 1.00 0.00 H new ATOM 0 HG21 VAL A 69 8.890 -7.516 -1.940 1.00 0.00 H new ATOM 0 HG22 VAL A 69 7.165 -7.200 -1.636 1.00 0.00 H new ATOM 0 HG23 VAL A 69 8.400 -6.516 -0.552 1.00 0.00 H new ATOM 971 N GLY A 70 5.237 -10.101 0.901 1.00 0.00 N ATOM 972 CA GLY A 70 4.592 -11.339 1.303 1.00 0.00 C ATOM 973 C GLY A 70 3.907 -11.184 2.663 1.00 0.00 C ATOM 974 O GLY A 70 3.933 -12.101 3.483 1.00 0.00 O ATOM 0 H GLY A 70 4.675 -9.506 0.293 1.00 0.00 H new ATOM 0 HA2 GLY A 70 3.857 -11.631 0.553 1.00 0.00 H new ATOM 0 HA3 GLY A 70 5.331 -12.139 1.353 1.00 0.00 H new ATOM 978 N GLU A 71 3.311 -10.018 2.860 1.00 0.00 N ATOM 979 CA GLU A 71 2.621 -9.731 4.106 1.00 0.00 C ATOM 980 C GLU A 71 1.115 -9.613 3.863 1.00 0.00 C ATOM 981 O GLU A 71 0.686 -9.020 2.874 1.00 0.00 O ATOM 982 CB GLU A 71 3.172 -8.462 4.759 1.00 0.00 C ATOM 983 CG GLU A 71 3.626 -8.737 6.193 1.00 0.00 C ATOM 984 CD GLU A 71 4.915 -9.562 6.212 1.00 0.00 C ATOM 985 OE1 GLU A 71 5.951 -9.105 5.707 1.00 0.00 O ATOM 986 OE2 GLU A 71 4.814 -10.717 6.777 1.00 0.00 O ATOM 0 H GLU A 71 3.291 -9.260 2.177 1.00 0.00 H new ATOM 0 HA GLU A 71 2.795 -10.558 4.794 1.00 0.00 H new ATOM 0 HB2 GLU A 71 4.010 -8.083 4.175 1.00 0.00 H new ATOM 0 HB3 GLU A 71 2.406 -7.686 4.759 1.00 0.00 H new ATOM 0 HG2 GLU A 71 3.786 -7.793 6.715 1.00 0.00 H new ATOM 0 HG3 GLU A 71 2.841 -9.269 6.731 1.00 0.00 H new ATOM 994 N LYS A 72 0.352 -10.186 4.782 1.00 0.00 N ATOM 995 CA LYS A 72 -1.097 -10.152 4.681 1.00 0.00 C ATOM 996 C LYS A 72 -1.666 -9.326 5.836 1.00 0.00 C ATOM 997 O LYS A 72 -2.013 -9.839 6.897 1.00 0.00 O ATOM 998 CB LYS A 72 -1.661 -11.572 4.604 1.00 0.00 C ATOM 999 CG LYS A 72 -1.506 -12.149 3.196 1.00 0.00 C ATOM 1000 CD LYS A 72 -2.842 -12.675 2.668 1.00 0.00 C ATOM 1001 CE LYS A 72 -2.630 -13.618 1.482 1.00 0.00 C ATOM 1002 NZ LYS A 72 -1.894 -14.829 1.908 1.00 0.00 N ATOM 0 H LYS A 72 0.711 -10.677 5.601 1.00 0.00 H new ATOM 0 HA LYS A 72 -1.403 -9.661 3.757 1.00 0.00 H new ATOM 0 HB2 LYS A 72 -1.146 -12.211 5.321 1.00 0.00 H new ATOM 0 HB3 LYS A 72 -2.715 -11.564 4.883 1.00 0.00 H new ATOM 0 HG2 LYS A 72 -1.123 -11.381 2.525 1.00 0.00 H new ATOM 0 HG3 LYS A 72 -0.773 -12.956 3.209 1.00 0.00 H new ATOM 0 HD2 LYS A 72 -3.371 -13.199 3.464 1.00 0.00 H new ATOM 0 HD3 LYS A 72 -3.472 -11.839 2.364 1.00 0.00 H new ATOM 0 HE2 LYS A 72 -3.593 -13.901 1.058 1.00 0.00 H new ATOM 0 HE3 LYS A 72 -2.075 -13.105 0.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 -2.447 -15.675 1.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 -0.974 -14.864 1.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 -1.743 -14.800 2.937 1.00 0.00 H new ATOM 1015 N PRO A 73 -1.753 -8.014 5.602 1.00 0.00 N ATOM 1016 CA PRO A 73 -2.262 -7.048 6.551 1.00 0.00 C ATOM 1017 C PRO A 73 -3.472 -7.628 7.270 1.00 0.00 C ATOM 1018 O PRO A 73 -4.318 -8.233 6.615 1.00 0.00 O ATOM 1019 CB PRO A 73 -2.655 -5.838 5.706 1.00 0.00 C ATOM 1020 CG PRO A 73 -1.581 -5.885 4.600 1.00 0.00 C ATOM 1021 CD PRO A 73 -1.353 -7.377 4.366 1.00 0.00 C ATOM 0 HA PRO A 73 -1.534 -6.781 7.317 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -3.664 -5.927 5.304 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -2.619 -4.909 6.275 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -1.921 -5.387 3.692 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -0.664 -5.386 4.913 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -1.944 -7.740 3.525 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -0.308 -7.585 4.134 1.00 0.00 H new ATOM 1029 N THR A 74 -3.531 -7.437 8.580 1.00 0.00 N ATOM 1030 CA THR A 74 -4.643 -7.952 9.361 1.00 0.00 C ATOM 1031 C THR A 74 -5.777 -6.926 9.414 1.00 0.00 C ATOM 1032 O THR A 74 -5.534 -5.736 9.609 1.00 0.00 O ATOM 1033 CB THR A 74 -4.111 -8.340 10.742 1.00 0.00 C ATOM 1034 OG1 THR A 74 -3.556 -7.131 11.254 1.00 0.00 O ATOM 1035 CG2 THR A 74 -2.917 -9.294 10.663 1.00 0.00 C ATOM 0 H THR A 74 -2.827 -6.933 9.120 1.00 0.00 H new ATOM 0 HA THR A 74 -5.072 -8.842 8.900 1.00 0.00 H new ATOM 0 HB THR A 74 -4.910 -8.805 11.320 1.00 0.00 H new ATOM 0 HG1 THR A 74 -4.222 -6.675 11.810 1.00 0.00 H new ATOM 0 HG21 THR A 74 -2.579 -9.537 11.670 1.00 0.00 H new ATOM 0 HG22 THR A 74 -3.215 -10.208 10.149 1.00 0.00 H new ATOM 0 HG23 THR A 74 -2.106 -8.817 10.113 1.00 0.00 H new ATOM 1043 N CYS A 75 -6.992 -7.425 9.236 1.00 0.00 N ATOM 1044 CA CYS A 75 -8.164 -6.567 9.261 1.00 0.00 C ATOM 1045 C CYS A 75 -8.367 -6.072 10.694 1.00 0.00 C ATOM 1046 O CYS A 75 -8.682 -4.903 10.912 1.00 0.00 O ATOM 1047 CB CYS A 75 -9.403 -7.286 8.724 1.00 0.00 C ATOM 1048 SG CYS A 75 -9.114 -8.300 7.228 1.00 0.00 S ATOM 0 H CYS A 75 -7.190 -8.412 9.074 1.00 0.00 H new ATOM 0 HA CYS A 75 -8.007 -5.713 8.602 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -9.802 -7.928 9.509 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -10.168 -6.543 8.500 1.00 0.00 H new ATOM 0 HG CYS A 75 -10.255 -8.690 6.741 1.00 0.00 H new ATOM 1053 N ASP A 76 -8.179 -6.987 11.634 1.00 0.00 N ATOM 1054 CA ASP A 76 -8.338 -6.659 13.040 1.00 0.00 C ATOM 1055 C ASP A 76 -7.711 -5.290 13.314 1.00 0.00 C ATOM 1056 O ASP A 76 -8.134 -4.581 14.226 1.00 0.00 O ATOM 1057 CB ASP A 76 -7.635 -7.687 13.929 1.00 0.00 C ATOM 1058 CG ASP A 76 -6.336 -8.256 13.356 1.00 0.00 C ATOM 1059 OD1 ASP A 76 -5.311 -7.562 13.287 1.00 0.00 O ATOM 1060 OD2 ASP A 76 -6.405 -9.483 12.964 1.00 0.00 O ATOM 0 H ASP A 76 -7.918 -7.956 11.449 1.00 0.00 H new ATOM 0 HA ASP A 76 -9.404 -6.656 13.267 1.00 0.00 H new ATOM 0 HB2 ASP A 76 -7.418 -7.224 14.892 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -8.322 -8.511 14.119 1.00 0.00 H new ATOM 1066 N THR A 77 -6.713 -4.960 12.508 1.00 0.00 N ATOM 1067 CA THR A 77 -6.024 -3.689 12.652 1.00 0.00 C ATOM 1068 C THR A 77 -7.017 -2.530 12.558 1.00 0.00 C ATOM 1069 O THR A 77 -6.937 -1.574 13.328 1.00 0.00 O ATOM 1070 CB THR A 77 -4.918 -3.629 11.596 1.00 0.00 C ATOM 1071 OG1 THR A 77 -4.261 -4.888 11.708 1.00 0.00 O ATOM 1072 CG2 THR A 77 -3.832 -2.609 11.943 1.00 0.00 C ATOM 0 H THR A 77 -6.365 -5.551 11.753 1.00 0.00 H new ATOM 0 HA THR A 77 -5.561 -3.599 13.635 1.00 0.00 H new ATOM 0 HB THR A 77 -5.354 -3.380 10.628 1.00 0.00 H new ATOM 0 HG1 THR A 77 -4.221 -5.316 10.827 1.00 0.00 H new ATOM 0 HG21 THR A 77 -3.072 -2.607 11.162 1.00 0.00 H new ATOM 0 HG22 THR A 77 -4.276 -1.617 12.020 1.00 0.00 H new ATOM 0 HG23 THR A 77 -3.373 -2.876 12.895 1.00 0.00 H new ATOM 1080 N CYS A 78 -7.932 -2.652 11.608 1.00 0.00 N ATOM 1081 CA CYS A 78 -8.941 -1.626 11.403 1.00 0.00 C ATOM 1082 C CYS A 78 -10.307 -2.220 11.751 1.00 0.00 C ATOM 1083 O CYS A 78 -11.064 -1.634 12.524 1.00 0.00 O ATOM 1084 CB CYS A 78 -8.905 -1.074 9.977 1.00 0.00 C ATOM 1085 SG CYS A 78 -7.609 0.210 9.835 1.00 0.00 S ATOM 0 H CYS A 78 -7.996 -3.446 10.971 1.00 0.00 H new ATOM 0 HA CYS A 78 -8.738 -0.777 12.056 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -8.708 -1.881 9.271 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -9.876 -0.653 9.717 1.00 0.00 H new ATOM 0 HG CYS A 78 -7.586 0.670 8.619 1.00 0.00 H new ATOM 1090 N HIS A 79 -10.582 -3.375 11.164 1.00 0.00 N ATOM 1091 CA HIS A 79 -11.844 -4.055 11.402 1.00 0.00 C ATOM 1092 C HIS A 79 -11.679 -5.058 12.546 1.00 0.00 C ATOM 1093 O HIS A 79 -11.340 -6.217 12.315 1.00 0.00 O ATOM 1094 CB HIS A 79 -12.364 -4.702 10.117 1.00 0.00 C ATOM 1095 CG HIS A 79 -12.409 -3.766 8.933 1.00 0.00 C ATOM 1096 ND1 HIS A 79 -13.118 -2.577 8.943 1.00 0.00 N ATOM 1097 CD2 HIS A 79 -11.825 -3.854 7.703 1.00 0.00 C ATOM 1098 CE1 HIS A 79 -12.962 -1.986 7.768 1.00 0.00 C ATOM 1099 NE2 HIS A 79 -12.161 -2.780 7.000 1.00 0.00 N ATOM 0 H HIS A 79 -9.952 -3.858 10.523 1.00 0.00 H new ATOM 0 HA HIS A 79 -12.599 -3.330 11.706 1.00 0.00 H new ATOM 0 HB2 HIS A 79 -11.731 -5.554 9.870 1.00 0.00 H new ATOM 0 HB3 HIS A 79 -13.366 -5.091 10.298 1.00 0.00 H new ATOM 0 HD2 HIS A 79 -11.195 -4.662 7.360 1.00 0.00 H new ATOM 0 HE1 HIS A 79 -13.393 -1.042 7.470 1.00 0.00 H new ATOM 0 HE2 HIS A 79 -11.869 -2.581 6.043 1.00 0.00 H new ATOM 1140 N ARG A 83 -13.486 -9.318 11.190 1.00 0.00 N ATOM 1141 CA ARG A 83 -13.128 -9.222 9.785 1.00 0.00 C ATOM 1142 C ARG A 83 -11.797 -9.930 9.526 1.00 0.00 C ATOM 1143 O ARG A 83 -10.828 -9.723 10.256 1.00 0.00 O ATOM 1144 CB ARG A 83 -13.016 -7.761 9.344 1.00 0.00 C ATOM 1145 CG ARG A 83 -13.958 -7.468 8.175 1.00 0.00 C ATOM 1146 CD ARG A 83 -15.379 -7.941 8.484 1.00 0.00 C ATOM 1147 NE ARG A 83 -16.317 -6.797 8.427 1.00 0.00 N ATOM 1148 CZ ARG A 83 -16.927 -6.374 7.299 1.00 0.00 C ATOM 1149 NH1 ARG A 83 -16.703 -6.998 6.123 1.00 0.00 N ATOM 1150 NH2 ARG A 83 -17.747 -5.341 7.364 1.00 0.00 N ATOM 0 HA ARG A 83 -13.917 -9.704 9.208 1.00 0.00 H new ATOM 0 HB2 ARG A 83 -13.255 -7.105 10.181 1.00 0.00 H new ATOM 0 HB3 ARG A 83 -11.989 -7.543 9.051 1.00 0.00 H new ATOM 0 HG2 ARG A 83 -13.964 -6.398 7.968 1.00 0.00 H new ATOM 0 HG3 ARG A 83 -13.593 -7.965 7.276 1.00 0.00 H new ATOM 0 HD2 ARG A 83 -15.681 -8.705 7.768 1.00 0.00 H new ATOM 0 HD3 ARG A 83 -15.412 -8.400 9.472 1.00 0.00 H new ATOM 0 HE ARG A 83 -16.515 -6.297 9.294 1.00 0.00 H new ATOM 0 HH11 ARG A 83 -16.069 -7.796 6.082 1.00 0.00 H new ATOM 0 HH12 ARG A 83 -17.168 -6.672 5.276 1.00 0.00 H new ATOM 0 HH21 ARG A 83 -17.911 -4.876 8.257 1.00 0.00 H new ATOM 0 HH22 ARG A 83 -18.216 -5.008 6.522 1.00 0.00 H new ATOM 1160 N THR A 84 -11.791 -10.750 8.486 1.00 0.00 N ATOM 1161 CA THR A 84 -10.594 -11.489 8.122 1.00 0.00 C ATOM 1162 C THR A 84 -10.382 -11.449 6.607 1.00 0.00 C ATOM 1163 O THR A 84 -11.329 -11.240 5.850 1.00 0.00 O ATOM 1164 CB THR A 84 -10.727 -12.908 8.679 1.00 0.00 C ATOM 1165 OG1 THR A 84 -12.056 -13.292 8.336 1.00 0.00 O ATOM 1166 CG2 THR A 84 -10.714 -12.940 10.209 1.00 0.00 C ATOM 0 H THR A 84 -12.596 -10.919 7.883 1.00 0.00 H new ATOM 0 HA THR A 84 -9.703 -11.036 8.556 1.00 0.00 H new ATOM 0 HB THR A 84 -9.915 -13.526 8.296 1.00 0.00 H new ATOM 0 HG1 THR A 84 -12.227 -14.202 8.658 1.00 0.00 H new ATOM 0 HG21 THR A 84 -10.811 -13.970 10.552 1.00 0.00 H new ATOM 0 HG22 THR A 84 -9.775 -12.523 10.574 1.00 0.00 H new ATOM 0 HG23 THR A 84 -11.546 -12.350 10.592 1.00 0.00 H new ATOM 1174 N ALA A 85 -9.134 -11.651 6.211 1.00 0.00 N ATOM 1175 CA ALA A 85 -8.786 -11.640 4.800 1.00 0.00 C ATOM 1176 C ALA A 85 -9.531 -12.770 4.087 1.00 0.00 C ATOM 1177 O ALA A 85 -9.827 -13.801 4.689 1.00 0.00 O ATOM 1178 CB ALA A 85 -7.268 -11.756 4.648 1.00 0.00 C ATOM 0 H ALA A 85 -8.351 -11.823 6.842 1.00 0.00 H new ATOM 0 HA ALA A 85 -9.089 -10.701 4.337 1.00 0.00 H new ATOM 0 HB1 ALA A 85 -7.007 -11.748 3.590 1.00 0.00 H new ATOM 0 HB2 ALA A 85 -6.787 -10.915 5.147 1.00 0.00 H new ATOM 0 HB3 ALA A 85 -6.927 -12.688 5.099 1.00 0.00 H new ATOM 1184 N LYS A 86 -9.813 -12.538 2.813 1.00 0.00 N ATOM 1185 CA LYS A 86 -10.518 -13.524 2.011 1.00 0.00 C ATOM 1186 C LYS A 86 -9.518 -14.552 1.479 1.00 0.00 C ATOM 1187 O LYS A 86 -8.637 -15.002 2.210 1.00 0.00 O ATOM 1188 CB LYS A 86 -11.336 -12.837 0.915 1.00 0.00 C ATOM 1189 CG LYS A 86 -12.523 -13.705 0.492 1.00 0.00 C ATOM 1190 CD LYS A 86 -13.738 -13.445 1.385 1.00 0.00 C ATOM 1191 CE LYS A 86 -14.762 -14.575 1.260 1.00 0.00 C ATOM 1192 NZ LYS A 86 -16.033 -14.197 1.916 1.00 0.00 N ATOM 0 H LYS A 86 -9.566 -11.682 2.317 1.00 0.00 H new ATOM 0 HA LYS A 86 -11.239 -14.067 2.622 1.00 0.00 H new ATOM 0 HB2 LYS A 86 -11.696 -11.873 1.275 1.00 0.00 H new ATOM 0 HB3 LYS A 86 -10.700 -12.638 0.052 1.00 0.00 H new ATOM 0 HG2 LYS A 86 -12.779 -13.496 -0.547 1.00 0.00 H new ATOM 0 HG3 LYS A 86 -12.246 -14.758 0.546 1.00 0.00 H new ATOM 0 HD2 LYS A 86 -13.418 -13.353 2.423 1.00 0.00 H new ATOM 0 HD3 LYS A 86 -14.201 -12.498 1.109 1.00 0.00 H new ATOM 0 HE2 LYS A 86 -14.941 -14.797 0.208 1.00 0.00 H new ATOM 0 HE3 LYS A 86 -14.367 -15.484 1.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 -16.717 -14.975 1.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 -15.861 -14.008 2.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 -16.416 -13.342 1.464 1.00 0.00 H new