USER MOD reduce.3.24.130724 H: found=0, std=0, add=544, rem=0, adj=21 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 75:sc= 1.21 USER MOD Set 1.2: A 77 THR OG1 : rot -160:sc= 1.07 USER MOD Set 2.1: A 19 HIS : no HD1:sc= -2.4! C(o=-2.4!,f=-4.1!) USER MOD Set 2.2: A 65 HIS : no HE2:sc= 0 X(o=-2.4,f=-2.5) USER MOD Set 3.1: A 52 HIS : no HE2:sc= 0.0243 X(o=0.024,f=-0.15) USER MOD Set 3.2: A 79 HIS : no HD1:sc= 0 X(o=0.024,f=0.024) USER MOD Set 4.1: A 49 HIS : no HE2:sc= 0.475 K(o=0.48,f=-6!) USER MOD Set 4.2: A 62 HIS : no HD1:sc= 0 X(o=0.48,f=0.46) USER MOD Set 5.1: A 9 HIS : no HE2:sc= 0.608 K(o=0.61,f=-1.9!) USER MOD Set 5.2: A 39 HIS : no HD1:sc= 0 X(o=0.61,f=0.59) USER MOD Set 6.1: A 17 ASN : amide:sc= 0.0042 X(o=-1.3,f=-1.4) USER MOD Set 6.2: A 18 CYS SG : rot -36:sc= -1.31! USER MOD Single : A 4 THR OG1 : rot -90:sc= 0.132 USER MOD Single : A 12 MET CE :methyl -168:sc= -1.25 (180deg=-1.97) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -160:sc= 0.027 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -1.17 K(o=-1.2,f=-1.9!) USER MOD Single : A 35 CYS SG : rot 180:sc= 0.0245 USER MOD Single : A 36 GLN : amide:sc= -0.0206 X(o=-0.021,f=0.034) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 CYS SG : rot 180:sc= 0.055 USER MOD Single : A 41 SER OG : rot 107:sc= 0.255 USER MOD Single : A 45 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 48 ASN : amide:sc= -0.694 K(o=-0.69,f=-5.2!) 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 -170:sc= 0.0377 USER MOD Single : A 61 CYS SG : rot 180:sc= -3.24! 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 180:sc= 0.0713 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 12.839 -8.458 3.078 1.00 0.00 N ATOM 25 CA GLU A 3 13.064 -7.039 2.866 1.00 0.00 C ATOM 26 C GLU A 3 11.730 -6.306 2.713 1.00 0.00 C ATOM 27 O GLU A 3 10.839 -6.772 2.005 1.00 0.00 O ATOM 28 CB GLU A 3 13.962 -6.802 1.650 1.00 0.00 C ATOM 29 CG GLU A 3 13.279 -7.271 0.364 1.00 0.00 C ATOM 30 CD GLU A 3 14.301 -7.834 -0.626 1.00 0.00 C ATOM 31 OE1 GLU A 3 15.332 -8.382 -0.207 1.00 0.00 O ATOM 32 OE2 GLU A 3 13.993 -7.688 -1.870 1.00 0.00 O ATOM 0 HA GLU A 3 13.578 -6.639 3.740 1.00 0.00 H new ATOM 0 HB2 GLU A 3 14.203 -5.742 1.572 1.00 0.00 H new ATOM 0 HB3 GLU A 3 14.904 -7.334 1.780 1.00 0.00 H new ATOM 0 HG2 GLU A 3 12.537 -8.034 0.600 1.00 0.00 H new ATOM 0 HG3 GLU A 3 12.745 -6.438 -0.093 1.00 0.00 H new ATOM 40 N THR A 4 11.634 -5.170 3.389 1.00 0.00 N ATOM 41 CA THR A 4 10.424 -4.368 3.338 1.00 0.00 C ATOM 42 C THR A 4 9.924 -4.249 1.896 1.00 0.00 C ATOM 43 O THR A 4 10.669 -4.513 0.954 1.00 0.00 O ATOM 44 CB THR A 4 10.723 -3.018 3.991 1.00 0.00 C ATOM 45 OG1 THR A 4 11.774 -2.473 3.197 1.00 0.00 O ATOM 46 CG2 THR A 4 11.344 -3.165 5.382 1.00 0.00 C ATOM 0 H THR A 4 12.375 -4.786 3.975 1.00 0.00 H new ATOM 0 HA THR A 4 9.613 -4.840 3.892 1.00 0.00 H new ATOM 0 HB THR A 4 9.803 -2.439 4.064 1.00 0.00 H new ATOM 0 HG1 THR A 4 12.639 -2.751 3.564 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.536 -2.177 5.801 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.657 -3.707 6.032 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.282 -3.716 5.306 1.00 0.00 H new ATOM 54 N LEU A 5 8.667 -3.851 1.771 1.00 0.00 N ATOM 55 CA LEU A 5 8.059 -3.693 0.460 1.00 0.00 C ATOM 56 C LEU A 5 8.765 -2.563 -0.292 1.00 0.00 C ATOM 57 O LEU A 5 8.989 -2.660 -1.497 1.00 0.00 O ATOM 58 CB LEU A 5 6.548 -3.494 0.591 1.00 0.00 C ATOM 59 CG LEU A 5 5.700 -4.011 -0.573 1.00 0.00 C ATOM 60 CD1 LEU A 5 4.975 -5.303 -0.192 1.00 0.00 C ATOM 61 CD2 LEU A 5 4.732 -2.934 -1.067 1.00 0.00 C ATOM 0 H LEU A 5 8.052 -3.633 2.555 1.00 0.00 H new ATOM 0 HA LEU A 5 8.188 -4.599 -0.132 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.215 -3.987 1.504 1.00 0.00 H new ATOM 0 HB3 LEU A 5 6.351 -2.429 0.713 1.00 0.00 H new ATOM 0 HG LEU A 5 6.367 -4.249 -1.402 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.380 -5.649 -1.037 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.707 -6.066 0.073 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.321 -5.116 0.660 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.141 -3.327 -1.894 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.068 -2.641 -0.254 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.296 -2.065 -1.405 1.00 0.00 H new ATOM 73 N ALA A 6 9.096 -1.517 0.451 1.00 0.00 N ATOM 74 CA ALA A 6 9.772 -0.369 -0.130 1.00 0.00 C ATOM 75 C ALA A 6 11.077 -0.829 -0.782 1.00 0.00 C ATOM 76 O ALA A 6 11.402 -0.410 -1.893 1.00 0.00 O ATOM 77 CB ALA A 6 10.001 0.690 0.950 1.00 0.00 C ATOM 0 H ALA A 6 8.909 -1.440 1.451 1.00 0.00 H new ATOM 0 HA ALA A 6 9.157 0.086 -0.907 1.00 0.00 H new ATOM 0 HB1 ALA A 6 10.508 1.551 0.514 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.042 1.004 1.361 1.00 0.00 H new ATOM 0 HB3 ALA A 6 10.617 0.271 1.746 1.00 0.00 H new ATOM 83 N GLU A 7 11.792 -1.683 -0.065 1.00 0.00 N ATOM 84 CA GLU A 7 13.055 -2.204 -0.560 1.00 0.00 C ATOM 85 C GLU A 7 12.840 -2.957 -1.874 1.00 0.00 C ATOM 86 O GLU A 7 13.418 -2.600 -2.900 1.00 0.00 O ATOM 87 CB GLU A 7 13.724 -3.101 0.483 1.00 0.00 C ATOM 88 CG GLU A 7 14.680 -2.297 1.366 1.00 0.00 C ATOM 89 CD GLU A 7 15.133 -3.119 2.575 1.00 0.00 C ATOM 90 OE1 GLU A 7 14.837 -2.750 3.721 1.00 0.00 O ATOM 91 OE2 GLU A 7 15.816 -4.176 2.290 1.00 0.00 O ATOM 0 H GLU A 7 11.521 -2.028 0.856 1.00 0.00 H new ATOM 0 HA GLU A 7 13.723 -1.364 -0.751 1.00 0.00 H new ATOM 0 HB2 GLU A 7 12.962 -3.575 1.103 1.00 0.00 H new ATOM 0 HB3 GLU A 7 14.271 -3.901 -0.017 1.00 0.00 H new ATOM 0 HG2 GLU A 7 15.549 -1.992 0.783 1.00 0.00 H new ATOM 0 HG3 GLU A 7 14.188 -1.386 1.705 1.00 0.00 H new ATOM 99 N PHE A 8 12.007 -3.984 -1.801 1.00 0.00 N ATOM 100 CA PHE A 8 11.708 -4.790 -2.973 1.00 0.00 C ATOM 101 C PHE A 8 11.470 -3.908 -4.200 1.00 0.00 C ATOM 102 O PHE A 8 11.911 -4.236 -5.300 1.00 0.00 O ATOM 103 CB PHE A 8 10.429 -5.571 -2.665 1.00 0.00 C ATOM 104 CG PHE A 8 9.896 -6.383 -3.846 1.00 0.00 C ATOM 105 CD1 PHE A 8 10.576 -7.477 -4.282 1.00 0.00 C ATOM 106 CD2 PHE A 8 8.741 -6.011 -4.461 1.00 0.00 C ATOM 107 CE1 PHE A 8 10.082 -8.231 -5.379 1.00 0.00 C ATOM 108 CE2 PHE A 8 8.246 -6.765 -5.558 1.00 0.00 C ATOM 109 CZ PHE A 8 8.927 -7.859 -5.994 1.00 0.00 C ATOM 0 H PHE A 8 11.529 -4.277 -0.949 1.00 0.00 H new ATOM 0 HA PHE A 8 12.546 -5.452 -3.192 1.00 0.00 H new ATOM 0 HB2 PHE A 8 10.620 -6.245 -1.830 1.00 0.00 H new ATOM 0 HB3 PHE A 8 9.658 -4.872 -2.341 1.00 0.00 H new ATOM 0 HD1 PHE A 8 11.493 -7.773 -3.793 1.00 0.00 H new ATOM 0 HD2 PHE A 8 8.201 -5.142 -4.115 1.00 0.00 H new ATOM 0 HE1 PHE A 8 10.623 -9.099 -5.725 1.00 0.00 H new ATOM 0 HE2 PHE A 8 7.329 -6.470 -6.046 1.00 0.00 H new ATOM 0 HZ PHE A 8 8.551 -8.432 -6.828 1.00 0.00 H new ATOM 119 N HIS A 9 10.774 -2.804 -3.969 1.00 0.00 N ATOM 120 CA HIS A 9 10.472 -1.872 -5.042 1.00 0.00 C ATOM 121 C HIS A 9 11.739 -1.105 -5.427 1.00 0.00 C ATOM 122 O HIS A 9 11.980 -0.849 -6.605 1.00 0.00 O ATOM 123 CB HIS A 9 9.316 -0.949 -4.650 1.00 0.00 C ATOM 124 CG HIS A 9 7.949 -1.556 -4.857 1.00 0.00 C ATOM 125 ND1 HIS A 9 7.321 -2.332 -3.898 1.00 0.00 N ATOM 126 CD2 HIS A 9 7.097 -1.492 -5.919 1.00 0.00 C ATOM 127 CE1 HIS A 9 6.145 -2.714 -4.374 1.00 0.00 C ATOM 128 NE2 HIS A 9 6.008 -2.192 -5.627 1.00 0.00 N ATOM 0 H HIS A 9 10.411 -2.534 -3.055 1.00 0.00 H new ATOM 0 HA HIS A 9 10.140 -2.421 -5.923 1.00 0.00 H new ATOM 0 HB2 HIS A 9 9.425 -0.673 -3.601 1.00 0.00 H new ATOM 0 HB3 HIS A 9 9.386 -0.029 -5.231 1.00 0.00 H new ATOM 0 HD1 HIS A 9 7.699 -2.569 -2.981 1.00 0.00 H new ATOM 0 HD2 HIS A 9 7.278 -0.961 -6.842 1.00 0.00 H new ATOM 0 HE1 HIS A 9 5.422 -3.330 -3.860 1.00 0.00 H new ATOM 136 N VAL A 10 12.515 -0.760 -4.410 1.00 0.00 N ATOM 137 CA VAL A 10 13.751 -0.028 -4.627 1.00 0.00 C ATOM 138 C VAL A 10 14.633 -0.803 -5.607 1.00 0.00 C ATOM 139 O VAL A 10 15.038 -0.271 -6.639 1.00 0.00 O ATOM 140 CB VAL A 10 14.441 0.244 -3.288 1.00 0.00 C ATOM 141 CG1 VAL A 10 15.948 0.430 -3.476 1.00 0.00 C ATOM 142 CG2 VAL A 10 13.821 1.455 -2.588 1.00 0.00 C ATOM 0 H VAL A 10 12.312 -0.974 -3.434 1.00 0.00 H new ATOM 0 HA VAL A 10 13.545 0.944 -5.074 1.00 0.00 H new ATOM 0 HB VAL A 10 14.288 -0.626 -2.649 1.00 0.00 H new ATOM 0 HG11 VAL A 10 16.414 0.622 -2.510 1.00 0.00 H new ATOM 0 HG12 VAL A 10 16.375 -0.473 -3.912 1.00 0.00 H new ATOM 0 HG13 VAL A 10 16.130 1.274 -4.141 1.00 0.00 H new ATOM 0 HG21 VAL A 10 14.329 1.627 -1.639 1.00 0.00 H new ATOM 0 HG22 VAL A 10 13.928 2.336 -3.221 1.00 0.00 H new ATOM 0 HG23 VAL A 10 12.763 1.267 -2.404 1.00 0.00 H new ATOM 152 N GLU A 11 14.906 -2.050 -5.250 1.00 0.00 N ATOM 153 CA GLU A 11 15.732 -2.904 -6.085 1.00 0.00 C ATOM 154 C GLU A 11 15.192 -2.931 -7.516 1.00 0.00 C ATOM 155 O GLU A 11 15.914 -3.277 -8.450 1.00 0.00 O ATOM 156 CB GLU A 11 15.821 -4.318 -5.506 1.00 0.00 C ATOM 157 CG GLU A 11 16.931 -5.121 -6.186 1.00 0.00 C ATOM 158 CD GLU A 11 18.212 -5.104 -5.348 1.00 0.00 C ATOM 159 OE1 GLU A 11 18.200 -5.545 -4.190 1.00 0.00 O ATOM 160 OE2 GLU A 11 19.245 -4.612 -5.943 1.00 0.00 O ATOM 0 H GLU A 11 14.569 -2.489 -4.393 1.00 0.00 H new ATOM 0 HA GLU A 11 16.741 -2.491 -6.106 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.011 -4.264 -4.434 1.00 0.00 H new ATOM 0 HB3 GLU A 11 14.867 -4.828 -5.636 1.00 0.00 H new ATOM 0 HG2 GLU A 11 16.602 -6.150 -6.334 1.00 0.00 H new ATOM 0 HG3 GLU A 11 17.133 -4.706 -7.173 1.00 0.00 H new ATOM 168 N MET A 12 13.926 -2.561 -7.644 1.00 0.00 N ATOM 169 CA MET A 12 13.280 -2.538 -8.945 1.00 0.00 C ATOM 170 C MET A 12 13.199 -1.112 -9.492 1.00 0.00 C ATOM 171 O MET A 12 12.422 -0.836 -10.405 1.00 0.00 O ATOM 172 CB MET A 12 11.870 -3.120 -8.826 1.00 0.00 C ATOM 173 CG MET A 12 11.814 -4.541 -9.390 1.00 0.00 C ATOM 174 SD MET A 12 10.120 -5.093 -9.489 1.00 0.00 S ATOM 175 CE MET A 12 9.582 -4.742 -7.823 1.00 0.00 C ATOM 0 H MET A 12 13.330 -2.275 -6.867 1.00 0.00 H new ATOM 0 HA MET A 12 13.873 -3.138 -9.635 1.00 0.00 H new ATOM 0 HB2 MET A 12 11.563 -3.128 -7.780 1.00 0.00 H new ATOM 0 HB3 MET A 12 11.164 -2.485 -9.361 1.00 0.00 H new ATOM 0 HG2 MET A 12 12.272 -4.567 -10.379 1.00 0.00 H new ATOM 0 HG3 MET A 12 12.388 -5.216 -8.755 1.00 0.00 H new ATOM 0 HE1 MET A 12 8.617 -5.217 -7.645 1.00 0.00 H new ATOM 0 HE2 MET A 12 10.314 -5.130 -7.115 1.00 0.00 H new ATOM 0 HE3 MET A 12 9.486 -3.664 -7.691 1.00 0.00 H new ATOM 185 N GLY A 13 14.013 -0.242 -8.911 1.00 0.00 N ATOM 186 CA GLY A 13 14.043 1.149 -9.328 1.00 0.00 C ATOM 187 C GLY A 13 14.927 1.982 -8.398 1.00 0.00 C ATOM 188 O GLY A 13 16.052 2.331 -8.753 1.00 0.00 O ATOM 0 H GLY A 13 14.657 -0.474 -8.155 1.00 0.00 H new ATOM 0 HA2 GLY A 13 14.417 1.218 -10.349 1.00 0.00 H new ATOM 0 HA3 GLY A 13 13.031 1.553 -9.332 1.00 0.00 H new ATOM 192 N GLY A 14 14.385 2.276 -7.226 1.00 0.00 N ATOM 193 CA GLY A 14 15.110 3.061 -6.241 1.00 0.00 C ATOM 194 C GLY A 14 14.150 3.713 -5.244 1.00 0.00 C ATOM 195 O GLY A 14 12.990 3.317 -5.144 1.00 0.00 O ATOM 0 H GLY A 14 13.452 1.985 -6.936 1.00 0.00 H new ATOM 0 HA2 GLY A 14 15.814 2.422 -5.708 1.00 0.00 H new ATOM 0 HA3 GLY A 14 15.696 3.831 -6.744 1.00 0.00 H new ATOM 199 N CYS A 15 14.670 4.701 -4.531 1.00 0.00 N ATOM 200 CA CYS A 15 13.873 5.412 -3.545 1.00 0.00 C ATOM 201 C CYS A 15 12.939 6.372 -4.284 1.00 0.00 C ATOM 202 O CYS A 15 11.958 6.849 -3.715 1.00 0.00 O ATOM 203 CB CYS A 15 14.752 6.141 -2.527 1.00 0.00 C ATOM 204 SG CYS A 15 15.776 5.049 -1.475 1.00 0.00 S ATOM 0 H CYS A 15 15.633 5.026 -4.616 1.00 0.00 H new ATOM 0 HA CYS A 15 13.280 4.700 -2.971 1.00 0.00 H new ATOM 0 HB2 CYS A 15 15.409 6.828 -3.061 1.00 0.00 H new ATOM 0 HB3 CYS A 15 14.113 6.746 -1.884 1.00 0.00 H new ATOM 0 HG CYS A 15 16.479 5.772 -0.654 1.00 0.00 H new ATOM 209 N GLU A 16 13.276 6.626 -5.540 1.00 0.00 N ATOM 210 CA GLU A 16 12.479 7.520 -6.362 1.00 0.00 C ATOM 211 C GLU A 16 11.283 6.772 -6.955 1.00 0.00 C ATOM 212 O GLU A 16 10.605 7.284 -7.844 1.00 0.00 O ATOM 213 CB GLU A 16 13.329 8.155 -7.464 1.00 0.00 C ATOM 214 CG GLU A 16 14.244 9.241 -6.893 1.00 0.00 C ATOM 215 CD GLU A 16 13.985 10.588 -7.572 1.00 0.00 C ATOM 216 OE1 GLU A 16 12.868 11.120 -7.488 1.00 0.00 O ATOM 217 OE2 GLU A 16 14.995 11.084 -8.203 1.00 0.00 O ATOM 0 H GLU A 16 14.090 6.228 -6.008 1.00 0.00 H new ATOM 0 HA GLU A 16 12.102 8.324 -5.730 1.00 0.00 H new ATOM 0 HB2 GLU A 16 13.930 7.388 -7.952 1.00 0.00 H new ATOM 0 HB3 GLU A 16 12.680 8.585 -8.227 1.00 0.00 H new ATOM 0 HG2 GLU A 16 14.079 9.333 -5.819 1.00 0.00 H new ATOM 0 HG3 GLU A 16 15.286 8.954 -7.032 1.00 0.00 H new ATOM 225 N ASN A 17 11.060 5.573 -6.437 1.00 0.00 N ATOM 226 CA ASN A 17 9.958 4.749 -6.904 1.00 0.00 C ATOM 227 C ASN A 17 8.639 5.331 -6.391 1.00 0.00 C ATOM 228 O ASN A 17 7.589 5.128 -6.998 1.00 0.00 O ATOM 229 CB ASN A 17 10.080 3.317 -6.379 1.00 0.00 C ATOM 230 CG ASN A 17 9.620 2.306 -7.432 1.00 0.00 C ATOM 231 OD1 ASN A 17 10.413 1.644 -8.082 1.00 0.00 O ATOM 232 ND2 ASN A 17 8.300 2.225 -7.564 1.00 0.00 N ATOM 0 H ASN A 17 11.624 5.152 -5.698 1.00 0.00 H new ATOM 0 HA ASN A 17 9.984 4.736 -7.994 1.00 0.00 H new ATOM 0 HB2 ASN A 17 11.115 3.114 -6.102 1.00 0.00 H new ATOM 0 HB3 ASN A 17 9.481 3.205 -5.476 1.00 0.00 H new ATOM 0 HD21 ASN A 17 7.894 1.580 -8.241 1.00 0.00 H new ATOM 0 HD22 ASN A 17 7.693 2.808 -6.988 1.00 0.00 H new ATOM 239 N CYS A 18 8.737 6.042 -5.278 1.00 0.00 N ATOM 240 CA CYS A 18 7.565 6.655 -4.676 1.00 0.00 C ATOM 241 C CYS A 18 7.999 7.950 -3.987 1.00 0.00 C ATOM 242 O CYS A 18 7.368 8.390 -3.028 1.00 0.00 O ATOM 243 CB CYS A 18 6.863 5.701 -3.706 1.00 0.00 C ATOM 244 SG CYS A 18 7.009 3.979 -4.307 1.00 0.00 S ATOM 0 H CYS A 18 9.610 6.208 -4.777 1.00 0.00 H new ATOM 0 HA CYS A 18 6.834 6.885 -5.451 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.306 5.787 -2.714 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.812 5.974 -3.611 1.00 0.00 H new ATOM 0 HG CYS A 18 6.946 3.966 -5.605 1.00 0.00 H new ATOM 249 N HIS A 19 9.076 8.525 -4.504 1.00 0.00 N ATOM 250 CA HIS A 19 9.602 9.761 -3.951 1.00 0.00 C ATOM 251 C HIS A 19 10.200 10.611 -5.074 1.00 0.00 C ATOM 252 O HIS A 19 10.907 10.096 -5.939 1.00 0.00 O ATOM 253 CB HIS A 19 10.601 9.472 -2.829 1.00 0.00 C ATOM 254 CG HIS A 19 9.999 8.771 -1.636 1.00 0.00 C ATOM 255 ND1 HIS A 19 8.774 9.125 -1.097 1.00 0.00 N ATOM 256 CD2 HIS A 19 10.464 7.732 -0.885 1.00 0.00 C ATOM 257 CE1 HIS A 19 8.524 8.329 -0.068 1.00 0.00 C ATOM 258 NE2 HIS A 19 9.573 7.467 0.063 1.00 0.00 N ATOM 0 H HIS A 19 9.598 8.157 -5.300 1.00 0.00 H new ATOM 0 HA HIS A 19 8.793 10.335 -3.499 1.00 0.00 H new ATOM 0 HB2 HIS A 19 11.411 8.860 -3.226 1.00 0.00 H new ATOM 0 HB3 HIS A 19 11.044 10.412 -2.500 1.00 0.00 H new ATOM 0 HD2 HIS A 19 11.399 7.213 -1.036 1.00 0.00 H new ATOM 0 HE1 HIS A 19 7.644 8.358 0.557 1.00 0.00 H new ATOM 0 HE2 HIS A 19 9.659 6.739 0.772 1.00 0.00 H new ATOM 266 N ALA A 20 9.895 11.900 -5.024 1.00 0.00 N ATOM 267 CA ALA A 20 10.394 12.826 -6.026 1.00 0.00 C ATOM 268 C ALA A 20 11.638 13.533 -5.486 1.00 0.00 C ATOM 269 O ALA A 20 11.575 14.213 -4.463 1.00 0.00 O ATOM 270 CB ALA A 20 9.285 13.809 -6.410 1.00 0.00 C ATOM 0 H ALA A 20 9.309 12.324 -4.305 1.00 0.00 H new ATOM 0 HA ALA A 20 10.685 12.292 -6.931 1.00 0.00 H new ATOM 0 HB1 ALA A 20 9.659 14.504 -7.162 1.00 0.00 H new ATOM 0 HB2 ALA A 20 8.435 13.259 -6.815 1.00 0.00 H new ATOM 0 HB3 ALA A 20 8.970 14.365 -5.527 1.00 0.00 H new ATOM 276 N ASP A 21 12.740 13.349 -6.198 1.00 0.00 N ATOM 277 CA ASP A 21 13.998 13.960 -5.802 1.00 0.00 C ATOM 278 C ASP A 21 14.151 13.865 -4.283 1.00 0.00 C ATOM 279 O ASP A 21 14.615 14.807 -3.642 1.00 0.00 O ATOM 280 CB ASP A 21 14.036 15.440 -6.189 1.00 0.00 C ATOM 281 CG ASP A 21 14.095 15.714 -7.694 1.00 0.00 C ATOM 282 OD1 ASP A 21 13.671 14.884 -8.511 1.00 0.00 O ATOM 283 OD2 ASP A 21 14.611 16.850 -8.021 1.00 0.00 O ATOM 0 H ASP A 21 12.788 12.786 -7.047 1.00 0.00 H new ATOM 0 HA ASP A 21 14.804 13.432 -6.311 1.00 0.00 H new ATOM 0 HB2 ASP A 21 13.152 15.930 -5.780 1.00 0.00 H new ATOM 0 HB3 ASP A 21 14.903 15.901 -5.717 1.00 0.00 H new ATOM 289 N GLY A 22 13.752 12.719 -3.751 1.00 0.00 N ATOM 290 CA GLY A 22 13.840 12.488 -2.319 1.00 0.00 C ATOM 291 C GLY A 22 13.077 13.564 -1.543 1.00 0.00 C ATOM 292 O GLY A 22 13.658 14.270 -0.720 1.00 0.00 O ATOM 0 H GLY A 22 13.367 11.940 -4.286 1.00 0.00 H new ATOM 0 HA2 GLY A 22 13.434 11.505 -2.080 1.00 0.00 H new ATOM 0 HA3 GLY A 22 14.886 12.485 -2.011 1.00 0.00 H new ATOM 296 N GLU A 23 11.787 13.655 -1.832 1.00 0.00 N ATOM 297 CA GLU A 23 10.939 14.632 -1.172 1.00 0.00 C ATOM 298 C GLU A 23 9.561 14.032 -0.886 1.00 0.00 C ATOM 299 O GLU A 23 8.564 14.350 -1.531 1.00 0.00 O ATOM 300 CB GLU A 23 10.819 15.908 -2.008 1.00 0.00 C ATOM 301 CG GLU A 23 10.360 17.086 -1.147 1.00 0.00 C ATOM 302 CD GLU A 23 9.366 17.967 -1.908 1.00 0.00 C ATOM 303 OE1 GLU A 23 9.704 19.099 -2.284 1.00 0.00 O ATOM 304 OE2 GLU A 23 8.207 17.436 -2.104 1.00 0.00 O ATOM 0 H GLU A 23 11.309 13.067 -2.515 1.00 0.00 H new ATOM 0 HA GLU A 23 11.400 14.902 -0.222 1.00 0.00 H new ATOM 0 HB2 GLU A 23 11.781 16.140 -2.465 1.00 0.00 H new ATOM 0 HB3 GLU A 23 10.110 15.749 -2.821 1.00 0.00 H new ATOM 0 HG2 GLU A 23 9.896 16.714 -0.233 1.00 0.00 H new ATOM 0 HG3 GLU A 23 11.223 17.680 -0.848 1.00 0.00 H new ATOM 312 N PRO A 24 9.528 13.144 0.110 1.00 0.00 N ATOM 313 CA PRO A 24 8.333 12.456 0.550 1.00 0.00 C ATOM 314 C PRO A 24 7.181 13.445 0.647 1.00 0.00 C ATOM 315 O PRO A 24 7.287 14.408 1.406 1.00 0.00 O ATOM 316 CB PRO A 24 8.689 11.893 1.924 1.00 0.00 C ATOM 317 CG PRO A 24 10.155 11.695 1.863 1.00 0.00 C ATOM 318 CD PRO A 24 10.681 12.746 0.888 1.00 0.00 C ATOM 0 HA PRO A 24 8.019 11.669 -0.136 1.00 0.00 H new ATOM 0 HB2 PRO A 24 8.413 12.583 2.721 1.00 0.00 H new ATOM 0 HB3 PRO A 24 8.168 10.956 2.118 1.00 0.00 H new ATOM 0 HG2 PRO A 24 10.606 11.816 2.848 1.00 0.00 H new ATOM 0 HG3 PRO A 24 10.399 10.689 1.522 1.00 0.00 H new ATOM 0 HD2 PRO A 24 11.112 13.595 1.418 1.00 0.00 H new ATOM 0 HD3 PRO A 24 11.465 12.336 0.251 1.00 0.00 H new ATOM 326 N SER A 25 6.120 13.198 -0.108 1.00 0.00 N ATOM 327 CA SER A 25 4.967 14.082 -0.090 1.00 0.00 C ATOM 328 C SER A 25 4.562 14.385 1.354 1.00 0.00 C ATOM 329 O SER A 25 4.748 13.555 2.242 1.00 0.00 O ATOM 330 CB SER A 25 3.792 13.468 -0.853 1.00 0.00 C ATOM 331 OG SER A 25 2.993 12.632 -0.020 1.00 0.00 O ATOM 0 H SER A 25 6.035 12.399 -0.736 1.00 0.00 H new ATOM 0 HA SER A 25 5.241 15.013 -0.586 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.173 14.264 -1.268 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.170 12.887 -1.694 1.00 0.00 H new ATOM 0 HG SER A 25 2.465 12.023 -0.578 1.00 0.00 H new ATOM 337 N LYS A 26 4.016 15.578 1.543 1.00 0.00 N ATOM 338 CA LYS A 26 3.584 16.001 2.864 1.00 0.00 C ATOM 339 C LYS A 26 2.073 15.794 2.992 1.00 0.00 C ATOM 340 O LYS A 26 1.410 16.490 3.760 1.00 0.00 O ATOM 341 CB LYS A 26 4.033 17.437 3.140 1.00 0.00 C ATOM 342 CG LYS A 26 3.279 18.428 2.251 1.00 0.00 C ATOM 343 CD LYS A 26 4.019 19.765 2.169 1.00 0.00 C ATOM 344 CE LYS A 26 3.113 20.921 2.598 1.00 0.00 C ATOM 345 NZ LYS A 26 3.326 21.244 4.027 1.00 0.00 N ATOM 0 H LYS A 26 3.863 16.264 0.804 1.00 0.00 H new ATOM 0 HA LYS A 26 4.057 15.390 3.633 1.00 0.00 H new ATOM 0 HB2 LYS A 26 3.861 17.680 4.189 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.105 17.527 2.963 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.164 18.010 1.251 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.276 18.587 2.647 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.903 19.735 2.806 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.367 19.930 1.149 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.319 21.799 1.986 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.069 20.654 2.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.703 22.031 4.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.107 20.410 4.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 4.318 21.519 4.177 1.00 0.00 H new ATOM 358 N ASP A 27 1.573 14.834 2.228 1.00 0.00 N ATOM 359 CA ASP A 27 0.153 14.526 2.247 1.00 0.00 C ATOM 360 C ASP A 27 -0.036 13.008 2.213 1.00 0.00 C ATOM 361 O ASP A 27 -0.565 12.424 3.158 1.00 0.00 O ATOM 362 CB ASP A 27 -0.554 15.118 1.026 1.00 0.00 C ATOM 363 CG ASP A 27 0.249 15.066 -0.275 1.00 0.00 C ATOM 364 OD1 ASP A 27 -0.019 14.238 -1.159 1.00 0.00 O ATOM 365 OD2 ASP A 27 1.199 15.934 -0.364 1.00 0.00 O ATOM 0 H ASP A 27 2.126 14.259 1.592 1.00 0.00 H new ATOM 0 HA ASP A 27 -0.273 14.954 3.154 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -1.494 14.587 0.876 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -0.805 16.157 1.239 1.00 0.00 H new ATOM 371 N GLY A 28 0.406 12.413 1.115 1.00 0.00 N ATOM 372 CA GLY A 28 0.292 10.974 0.946 1.00 0.00 C ATOM 373 C GLY A 28 -0.402 10.630 -0.373 1.00 0.00 C ATOM 374 O GLY A 28 -0.112 9.602 -0.982 1.00 0.00 O ATOM 0 H GLY A 28 0.844 12.901 0.334 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.284 10.522 0.968 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -0.270 10.550 1.778 1.00 0.00 H new ATOM 378 N ALA A 29 -1.306 11.511 -0.776 1.00 0.00 N ATOM 379 CA ALA A 29 -2.044 11.314 -2.012 1.00 0.00 C ATOM 380 C ALA A 29 -1.064 11.274 -3.186 1.00 0.00 C ATOM 381 O ALA A 29 -1.162 10.450 -4.092 1.00 0.00 O ATOM 382 CB ALA A 29 -3.091 12.419 -2.164 1.00 0.00 C ATOM 0 H ALA A 29 -1.544 12.363 -0.268 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.575 10.362 -1.994 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.644 12.271 -3.091 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.781 12.385 -1.321 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.595 13.389 -2.189 1.00 0.00 H new ATOM 388 N TYR A 30 -0.100 12.198 -3.148 1.00 0.00 N ATOM 389 CA TYR A 30 0.906 12.294 -4.186 1.00 0.00 C ATOM 390 C TYR A 30 1.554 10.934 -4.405 1.00 0.00 C ATOM 391 O TYR A 30 1.715 10.531 -5.556 1.00 0.00 O ATOM 392 CB TYR A 30 1.950 13.332 -3.785 1.00 0.00 C ATOM 393 CG TYR A 30 2.958 13.624 -4.871 1.00 0.00 C ATOM 394 CD1 TYR A 30 2.530 13.817 -6.190 1.00 0.00 C ATOM 395 CD2 TYR A 30 4.320 13.701 -4.559 1.00 0.00 C ATOM 396 CE1 TYR A 30 3.464 14.087 -7.197 1.00 0.00 C ATOM 397 CE2 TYR A 30 5.255 13.971 -5.566 1.00 0.00 C ATOM 398 CZ TYR A 30 4.827 14.164 -6.885 1.00 0.00 C ATOM 399 OH TYR A 30 5.737 14.426 -7.866 1.00 0.00 O ATOM 0 H TYR A 30 -0.003 12.888 -2.403 1.00 0.00 H new ATOM 0 HA TYR A 30 0.441 12.607 -5.121 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.444 14.258 -3.512 1.00 0.00 H new ATOM 0 HB3 TYR A 30 2.476 12.982 -2.897 1.00 0.00 H new ATOM 0 HD1 TYR A 30 1.479 13.758 -6.431 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.650 13.552 -3.542 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.134 14.236 -8.214 1.00 0.00 H new ATOM 0 HE2 TYR A 30 6.306 14.030 -5.325 1.00 0.00 H new ATOM 0 HH TYR A 30 6.638 14.446 -7.480 1.00 0.00 H new ATOM 409 N GLU A 31 1.907 10.264 -3.318 1.00 0.00 N ATOM 410 CA GLU A 31 2.533 8.956 -3.416 1.00 0.00 C ATOM 411 C GLU A 31 1.533 7.927 -3.948 1.00 0.00 C ATOM 412 O GLU A 31 1.842 7.176 -4.872 1.00 0.00 O ATOM 413 CB GLU A 31 3.104 8.519 -2.066 1.00 0.00 C ATOM 414 CG GLU A 31 4.628 8.396 -2.129 1.00 0.00 C ATOM 415 CD GLU A 31 5.294 9.767 -2.000 1.00 0.00 C ATOM 416 OE1 GLU A 31 5.563 10.223 -0.879 1.00 0.00 O ATOM 417 OE2 GLU A 31 5.534 10.364 -3.118 1.00 0.00 O ATOM 0 H GLU A 31 1.772 10.602 -2.365 1.00 0.00 H new ATOM 0 HA GLU A 31 3.363 9.024 -4.119 1.00 0.00 H new ATOM 0 HB2 GLU A 31 2.825 9.241 -1.298 1.00 0.00 H new ATOM 0 HB3 GLU A 31 2.670 7.562 -1.776 1.00 0.00 H new ATOM 0 HG2 GLU A 31 4.977 7.742 -1.330 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.920 7.933 -3.071 1.00 0.00 H new ATOM 425 N PHE A 32 0.355 7.926 -3.342 1.00 0.00 N ATOM 426 CA PHE A 32 -0.692 7.002 -3.743 1.00 0.00 C ATOM 427 C PHE A 32 -0.832 6.960 -5.266 1.00 0.00 C ATOM 428 O PHE A 32 -1.303 5.969 -5.822 1.00 0.00 O ATOM 429 CB PHE A 32 -1.999 7.517 -3.136 1.00 0.00 C ATOM 430 CG PHE A 32 -3.254 6.855 -3.708 1.00 0.00 C ATOM 431 CD1 PHE A 32 -3.314 5.502 -3.829 1.00 0.00 C ATOM 432 CD2 PHE A 32 -4.310 7.620 -4.097 1.00 0.00 C ATOM 433 CE1 PHE A 32 -4.479 4.887 -4.360 1.00 0.00 C ATOM 434 CE2 PHE A 32 -5.474 7.005 -4.628 1.00 0.00 C ATOM 435 CZ PHE A 32 -5.534 5.652 -4.749 1.00 0.00 C ATOM 0 H PHE A 32 0.102 8.551 -2.576 1.00 0.00 H new ATOM 0 HA PHE A 32 -0.453 5.996 -3.399 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -1.975 7.356 -2.058 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -2.063 8.593 -3.297 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -2.476 4.895 -3.521 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.263 8.695 -4.002 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -4.527 3.812 -4.455 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -6.312 7.612 -4.936 1.00 0.00 H new ATOM 0 HZ PHE A 32 -6.419 5.185 -5.154 1.00 0.00 H new ATOM 445 N GLU A 33 -0.416 8.048 -5.897 1.00 0.00 N ATOM 446 CA GLU A 33 -0.489 8.147 -7.345 1.00 0.00 C ATOM 447 C GLU A 33 0.555 7.236 -7.993 1.00 0.00 C ATOM 448 O GLU A 33 0.271 6.567 -8.985 1.00 0.00 O ATOM 449 CB GLU A 33 -0.313 9.596 -7.804 1.00 0.00 C ATOM 450 CG GLU A 33 -1.624 10.158 -8.358 1.00 0.00 C ATOM 451 CD GLU A 33 -1.756 9.870 -9.855 1.00 0.00 C ATOM 452 OE1 GLU A 33 -0.759 9.938 -10.589 1.00 0.00 O ATOM 453 OE2 GLU A 33 -2.945 9.564 -10.249 1.00 0.00 O ATOM 0 H GLU A 33 -0.027 8.869 -5.432 1.00 0.00 H new ATOM 0 HA GLU A 33 -1.478 7.817 -7.663 1.00 0.00 H new ATOM 0 HB2 GLU A 33 0.025 10.208 -6.967 1.00 0.00 H new ATOM 0 HB3 GLU A 33 0.461 9.647 -8.569 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.466 9.718 -7.824 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -1.664 11.234 -8.186 1.00 0.00 H new ATOM 461 N GLN A 34 1.743 7.239 -7.405 1.00 0.00 N ATOM 462 CA GLN A 34 2.831 6.422 -7.913 1.00 0.00 C ATOM 463 C GLN A 34 2.381 4.966 -8.054 1.00 0.00 C ATOM 464 O GLN A 34 2.810 4.265 -8.969 1.00 0.00 O ATOM 465 CB GLN A 34 4.064 6.529 -7.014 1.00 0.00 C ATOM 466 CG GLN A 34 4.633 7.950 -7.031 1.00 0.00 C ATOM 467 CD GLN A 34 4.656 8.514 -8.453 1.00 0.00 C ATOM 468 OE1 GLN A 34 4.962 7.829 -9.415 1.00 0.00 O ATOM 469 NE2 GLN A 34 4.317 9.798 -8.531 1.00 0.00 N ATOM 0 H GLN A 34 1.975 7.795 -6.582 1.00 0.00 H new ATOM 0 HA GLN A 34 3.108 6.794 -8.899 1.00 0.00 H new ATOM 0 HB2 GLN A 34 3.800 6.251 -5.994 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.825 5.824 -7.349 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.031 8.594 -6.390 1.00 0.00 H new ATOM 0 HG3 GLN A 34 5.643 7.946 -6.621 1.00 0.00 H new ATOM 0 HE21 GLN A 34 4.072 10.313 -7.685 1.00 0.00 H new ATOM 0 HE22 GLN A 34 4.302 10.268 -9.436 1.00 0.00 H new ATOM 478 N CYS A 35 1.521 4.555 -7.133 1.00 0.00 N ATOM 479 CA CYS A 35 1.008 3.195 -7.142 1.00 0.00 C ATOM 480 C CYS A 35 -0.208 3.148 -8.070 1.00 0.00 C ATOM 481 O CYS A 35 -1.261 2.637 -7.692 1.00 0.00 O ATOM 482 CB CYS A 35 0.670 2.709 -5.732 1.00 0.00 C ATOM 483 SG CYS A 35 1.628 3.508 -4.394 1.00 0.00 S ATOM 0 H CYS A 35 1.167 5.140 -6.376 1.00 0.00 H new ATOM 0 HA CYS A 35 1.775 2.516 -7.514 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.391 2.877 -5.550 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.835 1.633 -5.685 1.00 0.00 H new ATOM 0 HG CYS A 35 1.258 3.022 -3.246 1.00 0.00 H new ATOM 488 N GLN A 36 -0.022 3.687 -9.266 1.00 0.00 N ATOM 489 CA GLN A 36 -1.091 3.713 -10.250 1.00 0.00 C ATOM 490 C GLN A 36 -0.511 3.661 -11.665 1.00 0.00 C ATOM 491 O GLN A 36 -0.718 4.579 -12.458 1.00 0.00 O ATOM 492 CB GLN A 36 -1.977 4.946 -10.064 1.00 0.00 C ATOM 493 CG GLN A 36 -3.455 4.555 -10.011 1.00 0.00 C ATOM 494 CD GLN A 36 -4.204 5.384 -8.965 1.00 0.00 C ATOM 495 OE1 GLN A 36 -4.851 4.864 -8.071 1.00 0.00 O ATOM 496 NE2 GLN A 36 -4.080 6.698 -9.126 1.00 0.00 N ATOM 0 H GLN A 36 0.853 4.109 -9.576 1.00 0.00 H new ATOM 0 HA GLN A 36 -1.716 2.832 -10.103 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -1.700 5.462 -9.145 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -1.811 5.645 -10.884 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -3.909 4.703 -10.991 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -3.546 3.495 -9.774 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -3.523 7.067 -9.897 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -4.542 7.337 -8.479 1.00 0.00 H new ATOM 505 N SER A 37 0.204 2.580 -11.938 1.00 0.00 N ATOM 506 CA SER A 37 0.815 2.397 -13.243 1.00 0.00 C ATOM 507 C SER A 37 1.169 0.924 -13.454 1.00 0.00 C ATOM 508 O SER A 37 0.496 0.221 -14.207 1.00 0.00 O ATOM 509 CB SER A 37 2.063 3.270 -13.394 1.00 0.00 C ATOM 510 OG SER A 37 2.639 3.157 -14.693 1.00 0.00 O ATOM 0 H SER A 37 0.374 1.822 -11.277 1.00 0.00 H new ATOM 0 HA SER A 37 0.096 2.703 -14.003 1.00 0.00 H new ATOM 0 HB2 SER A 37 1.803 4.311 -13.202 1.00 0.00 H new ATOM 0 HB3 SER A 37 2.800 2.982 -12.644 1.00 0.00 H new ATOM 0 HG SER A 37 3.432 3.730 -14.750 1.00 0.00 H new ATOM 516 N CYS A 38 2.225 0.499 -12.775 1.00 0.00 N ATOM 517 CA CYS A 38 2.677 -0.878 -12.878 1.00 0.00 C ATOM 518 C CYS A 38 1.612 -1.781 -12.251 1.00 0.00 C ATOM 519 O CYS A 38 1.660 -3.001 -12.403 1.00 0.00 O ATOM 520 CB CYS A 38 4.047 -1.074 -12.227 1.00 0.00 C ATOM 521 SG CYS A 38 5.142 0.334 -12.636 1.00 0.00 S ATOM 0 H CYS A 38 2.781 1.085 -12.151 1.00 0.00 H new ATOM 0 HA CYS A 38 2.806 -1.144 -13.927 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.936 -1.157 -11.146 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.494 -2.006 -12.574 1.00 0.00 H new ATOM 0 HG CYS A 38 6.302 0.158 -12.076 1.00 0.00 H new ATOM 526 N HIS A 39 0.677 -1.147 -11.560 1.00 0.00 N ATOM 527 CA HIS A 39 -0.397 -1.878 -10.909 1.00 0.00 C ATOM 528 C HIS A 39 -1.740 -1.464 -11.516 1.00 0.00 C ATOM 529 O HIS A 39 -2.213 -2.085 -12.467 1.00 0.00 O ATOM 530 CB HIS A 39 -0.347 -1.682 -9.393 1.00 0.00 C ATOM 531 CG HIS A 39 0.879 -2.273 -8.738 1.00 0.00 C ATOM 532 ND1 HIS A 39 1.182 -3.622 -8.793 1.00 0.00 N ATOM 533 CD2 HIS A 39 1.875 -1.684 -8.015 1.00 0.00 C ATOM 534 CE1 HIS A 39 2.310 -3.825 -8.129 1.00 0.00 C ATOM 535 NE2 HIS A 39 2.738 -2.623 -7.647 1.00 0.00 N ATOM 0 H HIS A 39 0.640 -0.135 -11.436 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.272 -2.947 -11.083 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -0.385 -0.615 -9.173 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.236 -2.131 -8.949 1.00 0.00 H new ATOM 0 HD2 HIS A 39 1.949 -0.632 -7.782 1.00 0.00 H new ATOM 0 HE1 HIS A 39 2.804 -4.776 -7.993 1.00 0.00 H new ATOM 0 HE2 HIS A 39 3.582 -2.471 -7.095 1.00 0.00 H new ATOM 543 N GLY A 40 -2.316 -0.419 -10.941 1.00 0.00 N ATOM 544 CA GLY A 40 -3.595 0.084 -11.412 1.00 0.00 C ATOM 545 C GLY A 40 -4.364 0.771 -10.282 1.00 0.00 C ATOM 546 O GLY A 40 -3.763 1.286 -9.341 1.00 0.00 O ATOM 0 H GLY A 40 -1.920 0.093 -10.153 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -3.434 0.788 -12.228 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -4.188 -0.738 -11.813 1.00 0.00 H new ATOM 550 N SER A 41 -5.683 0.757 -10.413 1.00 0.00 N ATOM 551 CA SER A 41 -6.541 1.372 -9.415 1.00 0.00 C ATOM 552 C SER A 41 -7.292 0.292 -8.634 1.00 0.00 C ATOM 553 O SER A 41 -7.555 -0.789 -9.158 1.00 0.00 O ATOM 554 CB SER A 41 -7.530 2.343 -10.062 1.00 0.00 C ATOM 555 OG SER A 41 -8.873 2.079 -9.667 1.00 0.00 O ATOM 0 H SER A 41 -6.178 0.329 -11.196 1.00 0.00 H new ATOM 0 HA SER A 41 -5.914 1.939 -8.727 1.00 0.00 H new ATOM 0 HB2 SER A 41 -7.266 3.365 -9.789 1.00 0.00 H new ATOM 0 HB3 SER A 41 -7.451 2.272 -11.147 1.00 0.00 H new ATOM 0 HG SER A 41 -9.173 2.773 -9.044 1.00 0.00 H new ATOM 561 N LEU A 42 -7.616 0.622 -7.392 1.00 0.00 N ATOM 562 CA LEU A 42 -8.332 -0.306 -6.534 1.00 0.00 C ATOM 563 C LEU A 42 -9.673 -0.661 -7.179 1.00 0.00 C ATOM 564 O LEU A 42 -10.200 -1.752 -6.965 1.00 0.00 O ATOM 565 CB LEU A 42 -8.462 0.263 -5.119 1.00 0.00 C ATOM 566 CG LEU A 42 -7.162 0.737 -4.466 1.00 0.00 C ATOM 567 CD1 LEU A 42 -7.385 2.027 -3.674 1.00 0.00 C ATOM 568 CD2 LEU A 42 -6.548 -0.367 -3.602 1.00 0.00 C ATOM 0 H LEU A 42 -7.396 1.519 -6.960 1.00 0.00 H new ATOM 0 HA LEU A 42 -7.773 -1.236 -6.429 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -9.158 1.102 -5.148 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -8.909 -0.500 -4.481 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.446 0.964 -5.256 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.446 2.342 -3.220 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -7.744 2.808 -4.344 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -8.124 1.851 -2.893 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -5.625 -0.004 -3.150 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -7.251 -0.648 -2.818 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -6.330 -1.236 -4.223 1.00 0.00 H new ATOM 580 N ALA A 43 -10.187 0.281 -7.956 1.00 0.00 N ATOM 581 CA ALA A 43 -11.457 0.082 -8.634 1.00 0.00 C ATOM 582 C ALA A 43 -11.271 -0.928 -9.768 1.00 0.00 C ATOM 583 O ALA A 43 -12.237 -1.314 -10.424 1.00 0.00 O ATOM 584 CB ALA A 43 -11.986 1.428 -9.133 1.00 0.00 C ATOM 0 H ALA A 43 -9.747 1.184 -8.131 1.00 0.00 H new ATOM 0 HA ALA A 43 -12.199 -0.325 -7.948 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -12.938 1.279 -9.642 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -12.128 2.100 -8.286 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -11.269 1.866 -9.827 1.00 0.00 H new ATOM 590 N GLU A 44 -10.023 -1.327 -9.964 1.00 0.00 N ATOM 591 CA GLU A 44 -9.698 -2.284 -11.008 1.00 0.00 C ATOM 592 C GLU A 44 -8.997 -3.505 -10.409 1.00 0.00 C ATOM 593 O GLU A 44 -8.225 -4.178 -11.090 1.00 0.00 O ATOM 594 CB GLU A 44 -8.840 -1.638 -12.097 1.00 0.00 C ATOM 595 CG GLU A 44 -9.488 -1.799 -13.474 1.00 0.00 C ATOM 596 CD GLU A 44 -9.237 -3.199 -14.038 1.00 0.00 C ATOM 597 OE1 GLU A 44 -8.142 -3.473 -14.552 1.00 0.00 O ATOM 598 OE2 GLU A 44 -10.228 -4.018 -13.927 1.00 0.00 O ATOM 0 H GLU A 44 -9.224 -1.005 -9.417 1.00 0.00 H new ATOM 0 HA GLU A 44 -10.627 -2.614 -11.473 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -8.704 -0.579 -11.877 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -7.849 -2.093 -12.102 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -10.561 -1.621 -13.398 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -9.088 -1.050 -14.158 1.00 0.00 H new ATOM 606 N MET A 45 -9.291 -3.753 -9.141 1.00 0.00 N ATOM 607 CA MET A 45 -8.698 -4.881 -8.443 1.00 0.00 C ATOM 608 C MET A 45 -9.776 -5.846 -7.945 1.00 0.00 C ATOM 609 O MET A 45 -10.952 -5.692 -8.272 1.00 0.00 O ATOM 610 CB MET A 45 -7.880 -4.373 -7.254 1.00 0.00 C ATOM 611 CG MET A 45 -6.715 -3.499 -7.723 1.00 0.00 C ATOM 612 SD MET A 45 -5.409 -3.518 -6.507 1.00 0.00 S ATOM 613 CE MET A 45 -4.442 -2.127 -7.069 1.00 0.00 C ATOM 0 H MET A 45 -9.932 -3.192 -8.579 1.00 0.00 H new ATOM 0 HA MET A 45 -8.051 -5.415 -9.139 1.00 0.00 H new ATOM 0 HB2 MET A 45 -8.522 -3.801 -6.584 1.00 0.00 H new ATOM 0 HB3 MET A 45 -7.498 -5.219 -6.683 1.00 0.00 H new ATOM 0 HG2 MET A 45 -6.338 -3.863 -8.679 1.00 0.00 H new ATOM 0 HG3 MET A 45 -7.058 -2.477 -7.884 1.00 0.00 H new ATOM 0 HE1 MET A 45 -3.579 -1.996 -6.416 1.00 0.00 H new ATOM 0 HE2 MET A 45 -4.101 -2.309 -8.088 1.00 0.00 H new ATOM 0 HE3 MET A 45 -5.054 -1.226 -7.047 1.00 0.00 H new ATOM 623 N ASP A 46 -9.337 -6.822 -7.163 1.00 0.00 N ATOM 624 CA ASP A 46 -10.250 -7.812 -6.618 1.00 0.00 C ATOM 625 C ASP A 46 -11.424 -7.100 -5.943 1.00 0.00 C ATOM 626 O ASP A 46 -11.465 -5.872 -5.895 1.00 0.00 O ATOM 627 CB ASP A 46 -9.556 -8.681 -5.567 1.00 0.00 C ATOM 628 CG ASP A 46 -8.155 -8.215 -5.165 1.00 0.00 C ATOM 629 OD1 ASP A 46 -7.308 -7.923 -6.022 1.00 0.00 O ATOM 630 OD2 ASP A 46 -7.945 -8.155 -3.893 1.00 0.00 O ATOM 0 H ASP A 46 -8.361 -6.948 -6.894 1.00 0.00 H new ATOM 0 HA ASP A 46 -10.593 -8.443 -7.438 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -10.181 -8.715 -4.675 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -9.488 -9.700 -5.947 1.00 0.00 H new ATOM 636 N ASP A 47 -12.349 -7.902 -5.437 1.00 0.00 N ATOM 637 CA ASP A 47 -13.520 -7.364 -4.766 1.00 0.00 C ATOM 638 C ASP A 47 -13.161 -7.017 -3.320 1.00 0.00 C ATOM 639 O ASP A 47 -14.027 -6.633 -2.536 1.00 0.00 O ATOM 640 CB ASP A 47 -14.657 -8.387 -4.738 1.00 0.00 C ATOM 641 CG ASP A 47 -14.353 -9.672 -3.964 1.00 0.00 C ATOM 642 OD1 ASP A 47 -13.802 -10.635 -4.517 1.00 0.00 O ATOM 643 OD2 ASP A 47 -14.712 -9.659 -2.725 1.00 0.00 O ATOM 0 H ASP A 47 -12.311 -8.920 -5.478 1.00 0.00 H new ATOM 0 HA ASP A 47 -13.844 -6.479 -5.313 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -15.538 -7.917 -4.300 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -14.913 -8.651 -5.764 1.00 0.00 H new ATOM 649 N ASN A 48 -11.881 -7.166 -3.010 1.00 0.00 N ATOM 650 CA ASN A 48 -11.396 -6.873 -1.673 1.00 0.00 C ATOM 651 C ASN A 48 -10.730 -5.496 -1.666 1.00 0.00 C ATOM 652 O ASN A 48 -10.633 -4.854 -0.621 1.00 0.00 O ATOM 653 CB ASN A 48 -10.356 -7.903 -1.226 1.00 0.00 C ATOM 654 CG ASN A 48 -10.849 -9.328 -1.487 1.00 0.00 C ATOM 655 OD1 ASN A 48 -11.943 -9.554 -1.976 1.00 0.00 O ATOM 656 ND2 ASN A 48 -9.982 -10.273 -1.133 1.00 0.00 N ATOM 0 H ASN A 48 -11.165 -7.486 -3.663 1.00 0.00 H new ATOM 0 HA ASN A 48 -12.247 -6.901 -0.993 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -9.420 -7.735 -1.759 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -10.146 -7.776 -0.164 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -10.217 -11.257 -1.266 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -9.082 -10.014 -0.729 1.00 0.00 H new ATOM 663 N HIS A 49 -10.289 -5.081 -2.844 1.00 0.00 N ATOM 664 CA HIS A 49 -9.635 -3.792 -2.988 1.00 0.00 C ATOM 665 C HIS A 49 -10.665 -2.737 -3.399 1.00 0.00 C ATOM 666 O HIS A 49 -10.616 -1.601 -2.931 1.00 0.00 O ATOM 667 CB HIS A 49 -8.459 -3.884 -3.962 1.00 0.00 C ATOM 668 CG HIS A 49 -7.218 -4.509 -3.369 1.00 0.00 C ATOM 669 ND1 HIS A 49 -7.050 -5.878 -3.255 1.00 0.00 N ATOM 670 CD2 HIS A 49 -6.089 -3.938 -2.861 1.00 0.00 C ATOM 671 CE1 HIS A 49 -5.869 -6.109 -2.701 1.00 0.00 C ATOM 672 NE2 HIS A 49 -5.275 -4.905 -2.457 1.00 0.00 N ATOM 0 H HIS A 49 -10.372 -5.616 -3.709 1.00 0.00 H new ATOM 0 HA HIS A 49 -9.214 -3.485 -2.031 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -8.766 -4.465 -4.832 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -8.215 -2.883 -4.317 1.00 0.00 H new ATOM 0 HD1 HIS A 49 -7.721 -6.588 -3.548 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -5.891 -2.878 -2.798 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -5.450 -7.080 -2.481 1.00 0.00 H new ATOM 680 N LYS A 50 -11.573 -3.152 -4.271 1.00 0.00 N ATOM 681 CA LYS A 50 -12.612 -2.257 -4.750 1.00 0.00 C ATOM 682 C LYS A 50 -13.263 -1.553 -3.558 1.00 0.00 C ATOM 683 O LYS A 50 -13.113 -0.351 -3.349 1.00 0.00 O ATOM 684 CB LYS A 50 -13.605 -3.015 -5.634 1.00 0.00 C ATOM 685 CG LYS A 50 -13.156 -3.005 -7.097 1.00 0.00 C ATOM 686 CD LYS A 50 -14.135 -3.785 -7.976 1.00 0.00 C ATOM 687 CE LYS A 50 -14.091 -5.280 -7.653 1.00 0.00 C ATOM 688 NZ LYS A 50 -14.512 -6.077 -8.827 1.00 0.00 N ATOM 0 H LYS A 50 -11.610 -4.095 -4.658 1.00 0.00 H new ATOM 0 HA LYS A 50 -12.184 -1.480 -5.384 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -13.696 -4.044 -5.285 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -14.592 -2.561 -5.550 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -13.083 -1.977 -7.452 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -12.161 -3.442 -7.179 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -15.146 -3.406 -7.825 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -13.890 -3.629 -9.027 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -13.081 -5.564 -7.356 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -14.744 -5.495 -6.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -14.476 -7.089 -8.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -15.484 -5.818 -9.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -13.872 -5.885 -9.624 1.00 0.00 H new ATOM 701 N PRO A 51 -14.000 -2.340 -2.771 1.00 0.00 N ATOM 702 CA PRO A 51 -14.702 -1.885 -1.590 1.00 0.00 C ATOM 703 C PRO A 51 -13.947 -0.721 -0.964 1.00 0.00 C ATOM 704 O PRO A 51 -14.580 0.268 -0.598 1.00 0.00 O ATOM 705 CB PRO A 51 -14.719 -3.093 -0.656 1.00 0.00 C ATOM 706 CG PRO A 51 -14.746 -4.285 -1.664 1.00 0.00 C ATOM 707 CD PRO A 51 -14.197 -3.757 -2.988 1.00 0.00 C ATOM 0 HA PRO A 51 -15.710 -1.531 -1.805 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -13.840 -3.123 -0.013 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -15.592 -3.091 -0.003 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -14.141 -5.114 -1.298 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -15.761 -4.662 -1.789 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -13.261 -4.250 -3.252 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -14.895 -3.938 -3.805 1.00 0.00 H new ATOM 715 N HIS A 52 -12.634 -0.857 -0.852 1.00 0.00 N ATOM 716 CA HIS A 52 -11.821 0.196 -0.267 1.00 0.00 C ATOM 717 C HIS A 52 -11.637 1.327 -1.280 1.00 0.00 C ATOM 718 O HIS A 52 -11.845 2.495 -0.956 1.00 0.00 O ATOM 719 CB HIS A 52 -10.491 -0.365 0.242 1.00 0.00 C ATOM 720 CG HIS A 52 -10.626 -1.267 1.446 1.00 0.00 C ATOM 721 ND1 HIS A 52 -10.236 -2.595 1.435 1.00 0.00 N ATOM 722 CD2 HIS A 52 -11.109 -1.018 2.697 1.00 0.00 C ATOM 723 CE1 HIS A 52 -10.480 -3.113 2.630 1.00 0.00 C ATOM 724 NE2 HIS A 52 -11.022 -2.134 3.410 1.00 0.00 N ATOM 0 H HIS A 52 -12.113 -1.680 -1.156 1.00 0.00 H new ATOM 0 HA HIS A 52 -12.331 0.613 0.602 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -10.011 -0.921 -0.563 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -9.831 0.465 0.495 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -9.830 -3.091 0.642 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -11.497 -0.073 3.048 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -10.284 -4.131 2.933 1.00 0.00 H new ATOM 732 N ASP A 53 -11.251 0.940 -2.487 1.00 0.00 N ATOM 733 CA ASP A 53 -11.037 1.907 -3.550 1.00 0.00 C ATOM 734 C ASP A 53 -11.763 3.208 -3.204 1.00 0.00 C ATOM 735 O ASP A 53 -12.990 3.275 -3.265 1.00 0.00 O ATOM 736 CB ASP A 53 -11.594 1.395 -4.880 1.00 0.00 C ATOM 737 CG ASP A 53 -11.411 2.344 -6.066 1.00 0.00 C ATOM 738 OD1 ASP A 53 -12.352 3.036 -6.483 1.00 0.00 O ATOM 739 OD2 ASP A 53 -10.225 2.357 -6.576 1.00 0.00 O ATOM 0 H ASP A 53 -11.081 -0.030 -2.752 1.00 0.00 H new ATOM 0 HA ASP A 53 -9.964 2.070 -3.647 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -11.114 0.445 -5.116 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -12.658 1.192 -4.757 1.00 0.00 H new ATOM 745 N GLY A 54 -10.974 4.211 -2.846 1.00 0.00 N ATOM 746 CA GLY A 54 -11.526 5.507 -2.489 1.00 0.00 C ATOM 747 C GLY A 54 -11.806 5.589 -0.987 1.00 0.00 C ATOM 748 O GLY A 54 -12.917 5.920 -0.576 1.00 0.00 O ATOM 0 H GLY A 54 -9.957 4.152 -2.796 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -10.829 6.295 -2.776 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -12.448 5.679 -3.044 1.00 0.00 H new ATOM 752 N LEU A 55 -10.779 5.282 -0.209 1.00 0.00 N ATOM 753 CA LEU A 55 -10.900 5.317 1.239 1.00 0.00 C ATOM 754 C LEU A 55 -9.511 5.489 1.859 1.00 0.00 C ATOM 755 O LEU A 55 -9.227 6.512 2.479 1.00 0.00 O ATOM 756 CB LEU A 55 -11.650 4.083 1.744 1.00 0.00 C ATOM 757 CG LEU A 55 -13.162 4.241 1.918 1.00 0.00 C ATOM 758 CD1 LEU A 55 -13.805 2.924 2.354 1.00 0.00 C ATOM 759 CD2 LEU A 55 -13.486 5.384 2.882 1.00 0.00 C ATOM 0 H LEU A 55 -9.859 5.008 -0.554 1.00 0.00 H new ATOM 0 HA LEU A 55 -11.497 6.174 1.551 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -11.468 3.263 1.050 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -11.223 3.790 2.703 1.00 0.00 H new ATOM 0 HG LEU A 55 -13.591 4.503 0.951 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -14.880 3.065 2.470 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -13.619 2.161 1.599 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -13.376 2.607 3.304 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -14.567 5.475 2.988 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -13.042 5.176 3.855 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -13.080 6.317 2.490 1.00 0.00 H new ATOM 771 N LEU A 56 -8.684 4.472 1.668 1.00 0.00 N ATOM 772 CA LEU A 56 -7.332 4.497 2.201 1.00 0.00 C ATOM 773 C LEU A 56 -6.341 4.170 1.082 1.00 0.00 C ATOM 774 O LEU A 56 -6.683 3.468 0.131 1.00 0.00 O ATOM 775 CB LEU A 56 -7.216 3.572 3.414 1.00 0.00 C ATOM 776 CG LEU A 56 -6.985 2.091 3.109 1.00 0.00 C ATOM 777 CD1 LEU A 56 -5.863 1.521 3.980 1.00 0.00 C ATOM 778 CD2 LEU A 56 -8.282 1.293 3.251 1.00 0.00 C ATOM 0 H LEU A 56 -8.924 3.626 1.152 1.00 0.00 H new ATOM 0 HA LEU A 56 -7.085 5.494 2.565 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -6.396 3.926 4.039 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -8.128 3.663 4.004 1.00 0.00 H new ATOM 0 HG LEU A 56 -6.665 2.002 2.071 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -5.719 0.467 3.744 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -4.939 2.066 3.786 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -6.131 1.624 5.032 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -8.090 0.243 3.029 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -8.656 1.385 4.271 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -9.026 1.681 2.555 1.00 0.00 H new ATOM 790 N MET A 57 -5.134 4.694 1.232 1.00 0.00 N ATOM 791 CA MET A 57 -4.091 4.466 0.246 1.00 0.00 C ATOM 792 C MET A 57 -3.512 3.056 0.376 1.00 0.00 C ATOM 793 O MET A 57 -3.820 2.339 1.327 1.00 0.00 O ATOM 794 CB MET A 57 -2.975 5.495 0.436 1.00 0.00 C ATOM 795 CG MET A 57 -3.380 6.855 -0.138 1.00 0.00 C ATOM 796 SD MET A 57 -4.710 7.553 0.826 1.00 0.00 S ATOM 797 CE MET A 57 -3.999 9.140 1.231 1.00 0.00 C ATOM 0 H MET A 57 -4.854 5.276 2.022 1.00 0.00 H new ATOM 0 HA MET A 57 -4.528 4.569 -0.747 1.00 0.00 H new ATOM 0 HB2 MET A 57 -2.747 5.597 1.497 1.00 0.00 H new ATOM 0 HB3 MET A 57 -2.066 5.146 -0.054 1.00 0.00 H new ATOM 0 HG2 MET A 57 -2.524 7.530 -0.134 1.00 0.00 H new ATOM 0 HG3 MET A 57 -3.693 6.742 -1.176 1.00 0.00 H new ATOM 0 HE1 MET A 57 -4.704 9.711 1.836 1.00 0.00 H new ATOM 0 HE2 MET A 57 -3.076 8.993 1.791 1.00 0.00 H new ATOM 0 HE3 MET A 57 -3.783 9.687 0.313 1.00 0.00 H new ATOM 807 N CYS A 58 -2.684 2.699 -0.594 1.00 0.00 N ATOM 808 CA CYS A 58 -2.059 1.387 -0.601 1.00 0.00 C ATOM 809 C CYS A 58 -1.212 1.252 0.666 1.00 0.00 C ATOM 810 O CYS A 58 -1.537 0.466 1.554 1.00 0.00 O ATOM 811 CB CYS A 58 -1.231 1.161 -1.867 1.00 0.00 C ATOM 812 SG CYS A 58 -2.034 1.710 -3.417 1.00 0.00 S ATOM 0 H CYS A 58 -2.431 3.296 -1.382 1.00 0.00 H new ATOM 0 HA CYS A 58 -2.829 0.615 -0.607 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -0.281 1.685 -1.761 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -1.002 0.099 -1.950 1.00 0.00 H new ATOM 0 HG CYS A 58 -1.347 1.286 -4.436 1.00 0.00 H new ATOM 817 N ALA A 59 -0.141 2.032 0.710 1.00 0.00 N ATOM 818 CA ALA A 59 0.755 2.010 1.853 1.00 0.00 C ATOM 819 C ALA A 59 -0.067 1.880 3.137 1.00 0.00 C ATOM 820 O ALA A 59 0.184 0.993 3.951 1.00 0.00 O ATOM 821 CB ALA A 59 1.626 3.268 1.844 1.00 0.00 C ATOM 0 H ALA A 59 0.126 2.683 -0.028 1.00 0.00 H new ATOM 0 HA ALA A 59 1.423 1.150 1.800 1.00 0.00 H new ATOM 0 HB1 ALA A 59 2.298 3.251 2.702 1.00 0.00 H new ATOM 0 HB2 ALA A 59 2.211 3.299 0.925 1.00 0.00 H new ATOM 0 HB3 ALA A 59 0.990 4.151 1.899 1.00 0.00 H new ATOM 827 N ASP A 60 -1.031 2.777 3.278 1.00 0.00 N ATOM 828 CA ASP A 60 -1.891 2.773 4.449 1.00 0.00 C ATOM 829 C ASP A 60 -2.161 1.328 4.875 1.00 0.00 C ATOM 830 O ASP A 60 -2.318 1.046 6.061 1.00 0.00 O ATOM 831 CB ASP A 60 -3.237 3.435 4.147 1.00 0.00 C ATOM 832 CG ASP A 60 -3.154 4.900 3.713 1.00 0.00 C ATOM 833 OD1 ASP A 60 -2.060 5.477 3.617 1.00 0.00 O ATOM 834 OD2 ASP A 60 -4.289 5.460 3.464 1.00 0.00 O ATOM 0 H ASP A 60 -1.236 3.512 2.601 1.00 0.00 H new ATOM 0 HA ASP A 60 -1.385 3.328 5.239 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -3.736 2.867 3.362 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -3.864 3.370 5.036 1.00 0.00 H new ATOM 840 N CYS A 61 -2.205 0.451 3.882 1.00 0.00 N ATOM 841 CA CYS A 61 -2.452 -0.957 4.139 1.00 0.00 C ATOM 842 C CYS A 61 -1.141 -1.720 3.937 1.00 0.00 C ATOM 843 O CYS A 61 -0.688 -2.430 4.833 1.00 0.00 O ATOM 844 CB CYS A 61 -3.573 -1.505 3.253 1.00 0.00 C ATOM 845 SG CYS A 61 -5.090 -1.755 4.246 1.00 0.00 S ATOM 0 H CYS A 61 -2.074 0.689 2.899 1.00 0.00 H new ATOM 0 HA CYS A 61 -2.792 -1.087 5.166 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -3.773 -0.812 2.436 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -3.264 -2.448 2.803 1.00 0.00 H new ATOM 0 HG CYS A 61 -6.036 -2.218 3.484 1.00 0.00 H new ATOM 850 N HIS A 62 -0.569 -1.546 2.754 1.00 0.00 N ATOM 851 CA HIS A 62 0.681 -2.209 2.424 1.00 0.00 C ATOM 852 C HIS A 62 1.856 -1.379 2.945 1.00 0.00 C ATOM 853 O HIS A 62 2.750 -1.016 2.183 1.00 0.00 O ATOM 854 CB HIS A 62 0.769 -2.483 0.921 1.00 0.00 C ATOM 855 CG HIS A 62 -0.292 -3.426 0.405 1.00 0.00 C ATOM 856 ND1 HIS A 62 -0.420 -4.728 0.855 1.00 0.00 N ATOM 857 CD2 HIS A 62 -1.272 -3.241 -0.525 1.00 0.00 C ATOM 858 CE1 HIS A 62 -1.434 -5.293 0.217 1.00 0.00 C ATOM 859 NE2 HIS A 62 -1.961 -4.370 -0.639 1.00 0.00 N ATOM 0 H HIS A 62 -0.948 -0.956 2.013 1.00 0.00 H new ATOM 0 HA HIS A 62 0.722 -3.181 2.916 1.00 0.00 H new ATOM 0 HB2 HIS A 62 0.692 -1.537 0.385 1.00 0.00 H new ATOM 0 HB3 HIS A 62 1.751 -2.899 0.695 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -1.456 -2.330 -1.076 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -1.783 -6.306 0.351 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -2.753 -4.522 -1.263 1.00 0.00 H new ATOM 867 N ALA A 63 1.815 -1.104 4.240 1.00 0.00 N ATOM 868 CA ALA A 63 2.865 -0.323 4.872 1.00 0.00 C ATOM 869 C ALA A 63 4.224 -0.771 4.330 1.00 0.00 C ATOM 870 O ALA A 63 4.796 -1.774 4.750 1.00 0.00 O ATOM 871 CB ALA A 63 2.766 -0.471 6.392 1.00 0.00 C ATOM 0 H ALA A 63 1.072 -1.408 4.869 1.00 0.00 H new ATOM 0 HA ALA A 63 2.750 0.736 4.639 1.00 0.00 H new ATOM 0 HB1 ALA A 63 3.553 0.115 6.867 1.00 0.00 H new ATOM 0 HB2 ALA A 63 1.794 -0.113 6.730 1.00 0.00 H new ATOM 0 HB3 ALA A 63 2.880 -1.520 6.664 1.00 0.00 H new ATOM 877 N PRO A 64 4.734 0.008 3.374 1.00 0.00 N ATOM 878 CA PRO A 64 6.005 -0.226 2.722 1.00 0.00 C ATOM 879 C PRO A 64 7.129 -0.122 3.743 1.00 0.00 C ATOM 880 O PRO A 64 7.883 -1.082 3.897 1.00 0.00 O ATOM 881 CB PRO A 64 6.116 0.877 1.672 1.00 0.00 C ATOM 882 CG PRO A 64 4.661 1.375 1.452 1.00 0.00 C ATOM 883 CD PRO A 64 4.089 1.195 2.856 1.00 0.00 C ATOM 0 HA PRO A 64 6.075 -1.216 2.271 1.00 0.00 H new ATOM 0 HB2 PRO A 64 6.761 1.685 2.016 1.00 0.00 H new ATOM 0 HB3 PRO A 64 6.547 0.497 0.746 1.00 0.00 H new ATOM 0 HG2 PRO A 64 4.624 2.412 1.119 1.00 0.00 H new ATOM 0 HG3 PRO A 64 4.128 0.782 0.708 1.00 0.00 H new ATOM 0 HD2 PRO A 64 4.298 2.063 3.482 1.00 0.00 H new ATOM 0 HD3 PRO A 64 3.006 1.076 2.829 1.00 0.00 H new ATOM 891 N HIS A 65 7.222 1.019 4.410 1.00 0.00 N ATOM 892 CA HIS A 65 8.260 1.221 5.406 1.00 0.00 C ATOM 893 C HIS A 65 7.862 0.528 6.711 1.00 0.00 C ATOM 894 O HIS A 65 7.755 1.173 7.753 1.00 0.00 O ATOM 895 CB HIS A 65 8.553 2.711 5.592 1.00 0.00 C ATOM 896 CG HIS A 65 9.205 3.362 4.396 1.00 0.00 C ATOM 897 ND1 HIS A 65 10.380 2.892 3.834 1.00 0.00 N ATOM 898 CD2 HIS A 65 8.835 4.450 3.661 1.00 0.00 C ATOM 899 CE1 HIS A 65 10.694 3.671 2.809 1.00 0.00 C ATOM 900 NE2 HIS A 65 9.736 4.636 2.704 1.00 0.00 N ATOM 0 H HIS A 65 6.595 1.813 4.280 1.00 0.00 H new ATOM 0 HA HIS A 65 9.190 0.767 5.063 1.00 0.00 H new ATOM 0 HB2 HIS A 65 7.620 3.230 5.812 1.00 0.00 H new ATOM 0 HB3 HIS A 65 9.200 2.838 6.460 1.00 0.00 H new ATOM 0 HD1 HIS A 65 10.913 2.084 4.154 1.00 0.00 H new ATOM 0 HD2 HIS A 65 7.958 5.057 3.829 1.00 0.00 H new ATOM 0 HE1 HIS A 65 11.557 3.561 2.169 1.00 0.00 H new ATOM 908 N GLU A 66 7.653 -0.777 6.611 1.00 0.00 N ATOM 909 CA GLU A 66 7.269 -1.564 7.770 1.00 0.00 C ATOM 910 C GLU A 66 6.963 -3.005 7.355 1.00 0.00 C ATOM 911 O GLU A 66 7.591 -3.942 7.845 1.00 0.00 O ATOM 912 CB GLU A 66 6.074 -0.935 8.489 1.00 0.00 C ATOM 913 CG GLU A 66 6.321 -0.852 9.996 1.00 0.00 C ATOM 914 CD GLU A 66 5.632 -2.004 10.729 1.00 0.00 C ATOM 915 OE1 GLU A 66 6.262 -3.040 10.989 1.00 0.00 O ATOM 916 OE2 GLU A 66 4.396 -1.795 11.033 1.00 0.00 O ATOM 0 H GLU A 66 7.742 -1.309 5.745 1.00 0.00 H new ATOM 0 HA GLU A 66 8.105 -1.577 8.469 1.00 0.00 H new ATOM 0 HB2 GLU A 66 5.891 0.063 8.092 1.00 0.00 H new ATOM 0 HB3 GLU A 66 5.178 -1.525 8.296 1.00 0.00 H new ATOM 0 HG2 GLU A 66 7.392 -0.879 10.194 1.00 0.00 H new ATOM 0 HG3 GLU A 66 5.950 0.100 10.377 1.00 0.00 H new ATOM 924 N ALA A 67 5.998 -3.136 6.457 1.00 0.00 N ATOM 925 CA ALA A 67 5.601 -4.446 5.971 1.00 0.00 C ATOM 926 C ALA A 67 6.766 -5.075 5.202 1.00 0.00 C ATOM 927 O ALA A 67 7.733 -4.392 4.867 1.00 0.00 O ATOM 928 CB ALA A 67 4.341 -4.313 5.113 1.00 0.00 C ATOM 0 H ALA A 67 5.479 -2.356 6.053 1.00 0.00 H new ATOM 0 HA ALA A 67 5.360 -5.107 6.804 1.00 0.00 H new ATOM 0 HB1 ALA A 67 4.044 -5.296 4.749 1.00 0.00 H new ATOM 0 HB2 ALA A 67 3.535 -3.889 5.713 1.00 0.00 H new ATOM 0 HB3 ALA A 67 4.545 -3.659 4.266 1.00 0.00 H new ATOM 934 N LYS A 68 6.634 -6.368 4.945 1.00 0.00 N ATOM 935 CA LYS A 68 7.664 -7.095 4.222 1.00 0.00 C ATOM 936 C LYS A 68 7.013 -7.918 3.109 1.00 0.00 C ATOM 937 O LYS A 68 5.992 -8.568 3.327 1.00 0.00 O ATOM 938 CB LYS A 68 8.510 -7.927 5.188 1.00 0.00 C ATOM 939 CG LYS A 68 7.702 -8.321 6.426 1.00 0.00 C ATOM 940 CD LYS A 68 8.524 -9.214 7.357 1.00 0.00 C ATOM 941 CE LYS A 68 7.615 -10.090 8.221 1.00 0.00 C ATOM 942 NZ LYS A 68 7.372 -9.450 9.533 1.00 0.00 N ATOM 0 H LYS A 68 5.830 -6.931 5.224 1.00 0.00 H new ATOM 0 HA LYS A 68 8.357 -6.402 3.744 1.00 0.00 H new ATOM 0 HB2 LYS A 68 8.868 -8.824 4.683 1.00 0.00 H new ATOM 0 HB3 LYS A 68 9.389 -7.358 5.489 1.00 0.00 H new ATOM 0 HG2 LYS A 68 7.388 -7.424 6.960 1.00 0.00 H new ATOM 0 HG3 LYS A 68 6.796 -8.844 6.121 1.00 0.00 H new ATOM 0 HD2 LYS A 68 9.189 -9.845 6.768 1.00 0.00 H new ATOM 0 HD3 LYS A 68 9.154 -8.596 7.997 1.00 0.00 H new ATOM 0 HE2 LYS A 68 6.667 -10.256 7.710 1.00 0.00 H new ATOM 0 HE3 LYS A 68 8.074 -11.068 8.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 6.753 -10.058 10.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 8.278 -9.314 10.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 6.914 -8.527 9.390 1.00 0.00 H new ATOM 955 N VAL A 69 7.632 -7.865 1.938 1.00 0.00 N ATOM 956 CA VAL A 69 7.127 -8.597 0.790 1.00 0.00 C ATOM 957 C VAL A 69 6.562 -9.941 1.256 1.00 0.00 C ATOM 958 O VAL A 69 7.220 -10.673 1.993 1.00 0.00 O ATOM 959 CB VAL A 69 8.227 -8.744 -0.263 1.00 0.00 C ATOM 960 CG1 VAL A 69 7.998 -9.987 -1.125 1.00 0.00 C ATOM 961 CG2 VAL A 69 8.329 -7.487 -1.128 1.00 0.00 C ATOM 0 H VAL A 69 8.479 -7.326 1.760 1.00 0.00 H new ATOM 0 HA VAL A 69 6.313 -8.049 0.316 1.00 0.00 H new ATOM 0 HB VAL A 69 9.176 -8.869 0.259 1.00 0.00 H new ATOM 0 HG11 VAL A 69 8.794 -10.068 -1.865 1.00 0.00 H new ATOM 0 HG12 VAL A 69 8.000 -10.874 -0.492 1.00 0.00 H new ATOM 0 HG13 VAL A 69 7.037 -9.906 -1.633 1.00 0.00 H new ATOM 0 HG21 VAL A 69 9.118 -7.618 -1.868 1.00 0.00 H new ATOM 0 HG22 VAL A 69 7.380 -7.317 -1.636 1.00 0.00 H new ATOM 0 HG23 VAL A 69 8.562 -6.629 -0.497 1.00 0.00 H new ATOM 971 N GLY A 70 5.348 -10.224 0.807 1.00 0.00 N ATOM 972 CA GLY A 70 4.687 -11.466 1.168 1.00 0.00 C ATOM 973 C GLY A 70 4.003 -11.347 2.532 1.00 0.00 C ATOM 974 O GLY A 70 4.003 -12.295 3.316 1.00 0.00 O ATOM 0 H GLY A 70 4.805 -9.614 0.196 1.00 0.00 H new ATOM 0 HA2 GLY A 70 3.949 -11.723 0.408 1.00 0.00 H new ATOM 0 HA3 GLY A 70 5.416 -12.276 1.192 1.00 0.00 H new ATOM 978 N GLU A 71 3.438 -10.173 2.774 1.00 0.00 N ATOM 979 CA GLU A 71 2.753 -9.918 4.030 1.00 0.00 C ATOM 980 C GLU A 71 1.241 -9.841 3.804 1.00 0.00 C ATOM 981 O GLU A 71 0.787 -9.301 2.796 1.00 0.00 O ATOM 982 CB GLU A 71 3.274 -8.639 4.689 1.00 0.00 C ATOM 983 CG GLU A 71 3.991 -8.953 6.003 1.00 0.00 C ATOM 984 CD GLU A 71 3.005 -8.979 7.173 1.00 0.00 C ATOM 985 OE1 GLU A 71 3.020 -8.069 8.016 1.00 0.00 O ATOM 986 OE2 GLU A 71 2.203 -9.988 7.188 1.00 0.00 O ATOM 0 H GLU A 71 3.441 -9.388 2.122 1.00 0.00 H new ATOM 0 HA GLU A 71 2.958 -10.747 4.708 1.00 0.00 H new ATOM 0 HB2 GLU A 71 3.957 -8.128 4.011 1.00 0.00 H new ATOM 0 HB3 GLU A 71 2.444 -7.958 4.877 1.00 0.00 H new ATOM 0 HG2 GLU A 71 4.494 -9.917 5.925 1.00 0.00 H new ATOM 0 HG3 GLU A 71 4.762 -8.205 6.189 1.00 0.00 H new ATOM 994 N LYS A 72 0.504 -10.389 4.759 1.00 0.00 N ATOM 995 CA LYS A 72 -0.947 -10.389 4.676 1.00 0.00 C ATOM 996 C LYS A 72 -1.516 -9.498 5.782 1.00 0.00 C ATOM 997 O LYS A 72 -1.796 -9.937 6.895 1.00 0.00 O ATOM 998 CB LYS A 72 -1.485 -11.821 4.702 1.00 0.00 C ATOM 999 CG LYS A 72 -1.238 -12.524 3.366 1.00 0.00 C ATOM 1000 CD LYS A 72 -2.385 -13.477 3.027 1.00 0.00 C ATOM 1001 CE LYS A 72 -1.852 -14.823 2.533 1.00 0.00 C ATOM 1002 NZ LYS A 72 -2.675 -15.326 1.410 1.00 0.00 N ATOM 0 H LYS A 72 0.884 -10.836 5.594 1.00 0.00 H new ATOM 0 HA LYS A 72 -1.275 -9.967 3.726 1.00 0.00 H new ATOM 0 HB2 LYS A 72 -1.004 -12.379 5.505 1.00 0.00 H new ATOM 0 HB3 LYS A 72 -2.553 -11.808 4.918 1.00 0.00 H new ATOM 0 HG2 LYS A 72 -1.131 -11.782 2.575 1.00 0.00 H new ATOM 0 HG3 LYS A 72 -0.301 -13.079 3.411 1.00 0.00 H new ATOM 0 HD2 LYS A 72 -3.008 -13.630 3.908 1.00 0.00 H new ATOM 0 HD3 LYS A 72 -3.020 -13.030 2.262 1.00 0.00 H new ATOM 0 HE2 LYS A 72 -0.816 -14.715 2.212 1.00 0.00 H new ATOM 0 HE3 LYS A 72 -1.859 -15.545 3.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 -2.299 -16.240 1.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 -3.658 -15.448 1.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 -2.647 -14.643 0.626 1.00 0.00 H new ATOM 1015 N PRO A 73 -1.684 -8.217 5.445 1.00 0.00 N ATOM 1016 CA PRO A 73 -2.208 -7.201 6.332 1.00 0.00 C ATOM 1017 C PRO A 73 -3.308 -7.799 7.198 1.00 0.00 C ATOM 1018 O PRO A 73 -3.950 -8.755 6.767 1.00 0.00 O ATOM 1019 CB PRO A 73 -2.766 -6.122 5.406 1.00 0.00 C ATOM 1020 CG PRO A 73 -1.719 -6.185 4.247 1.00 0.00 C ATOM 1021 CD PRO A 73 -1.365 -7.667 4.145 1.00 0.00 C ATOM 0 HA PRO A 73 -1.454 -6.797 7.008 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -3.777 -6.347 5.066 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -2.801 -5.142 5.882 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -2.136 -5.809 3.312 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -0.840 -5.580 4.470 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -1.938 -8.157 3.358 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -0.311 -7.806 3.905 1.00 0.00 H new ATOM 1029 N THR A 74 -3.502 -7.237 8.382 1.00 0.00 N ATOM 1030 CA THR A 74 -4.526 -7.733 9.286 1.00 0.00 C ATOM 1031 C THR A 74 -5.670 -6.723 9.401 1.00 0.00 C ATOM 1032 O THR A 74 -5.439 -5.545 9.667 1.00 0.00 O ATOM 1033 CB THR A 74 -3.860 -8.050 10.627 1.00 0.00 C ATOM 1034 OG1 THR A 74 -3.114 -6.874 10.931 1.00 0.00 O ATOM 1035 CG2 THR A 74 -2.797 -9.145 10.507 1.00 0.00 C ATOM 0 H THR A 74 -2.968 -6.443 8.736 1.00 0.00 H new ATOM 0 HA THR A 74 -4.978 -8.649 8.906 1.00 0.00 H new ATOM 0 HB THR A 74 -4.619 -8.357 11.346 1.00 0.00 H new ATOM 0 HG1 THR A 74 -3.724 -6.167 11.227 1.00 0.00 H new ATOM 0 HG21 THR A 74 -2.355 -9.332 11.486 1.00 0.00 H new ATOM 0 HG22 THR A 74 -3.258 -10.060 10.136 1.00 0.00 H new ATOM 0 HG23 THR A 74 -2.020 -8.823 9.814 1.00 0.00 H new ATOM 1043 N CYS A 75 -6.880 -7.223 9.194 1.00 0.00 N ATOM 1044 CA CYS A 75 -8.061 -6.380 9.270 1.00 0.00 C ATOM 1045 C CYS A 75 -8.263 -5.967 10.730 1.00 0.00 C ATOM 1046 O CYS A 75 -8.594 -4.817 11.013 1.00 0.00 O ATOM 1047 CB CYS A 75 -9.295 -7.082 8.700 1.00 0.00 C ATOM 1048 SG CYS A 75 -8.959 -8.205 7.295 1.00 0.00 S ATOM 0 H CYS A 75 -7.068 -8.201 8.974 1.00 0.00 H new ATOM 0 HA CYS A 75 -7.915 -5.490 8.658 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -9.771 -7.653 9.497 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -10.010 -6.325 8.379 1.00 0.00 H new ATOM 0 HG CYS A 75 -10.072 -8.745 6.895 1.00 0.00 H new ATOM 1053 N ASP A 76 -8.054 -6.928 11.618 1.00 0.00 N ATOM 1054 CA ASP A 76 -8.209 -6.679 13.040 1.00 0.00 C ATOM 1055 C ASP A 76 -7.578 -5.329 13.389 1.00 0.00 C ATOM 1056 O ASP A 76 -7.979 -4.683 14.356 1.00 0.00 O ATOM 1057 CB ASP A 76 -7.507 -7.757 13.868 1.00 0.00 C ATOM 1058 CG ASP A 76 -8.151 -9.143 13.805 1.00 0.00 C ATOM 1059 OD1 ASP A 76 -9.202 -9.387 14.417 1.00 0.00 O ATOM 1060 OD2 ASP A 76 -7.522 -10.004 13.081 1.00 0.00 O ATOM 0 H ASP A 76 -7.779 -7.881 11.379 1.00 0.00 H new ATOM 0 HA ASP A 76 -9.275 -6.685 13.269 1.00 0.00 H new ATOM 0 HB2 ASP A 76 -6.474 -7.837 13.531 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -7.478 -7.433 14.908 1.00 0.00 H new ATOM 1066 N THR A 77 -6.601 -4.943 12.582 1.00 0.00 N ATOM 1067 CA THR A 77 -5.911 -3.681 12.793 1.00 0.00 C ATOM 1068 C THR A 77 -6.883 -2.510 12.646 1.00 0.00 C ATOM 1069 O THR A 77 -6.849 -1.567 13.434 1.00 0.00 O ATOM 1070 CB THR A 77 -4.732 -3.619 11.819 1.00 0.00 C ATOM 1071 OG1 THR A 77 -3.896 -4.703 12.216 1.00 0.00 O ATOM 1072 CG2 THR A 77 -3.861 -2.379 12.033 1.00 0.00 C ATOM 0 H THR A 77 -6.271 -5.481 11.781 1.00 0.00 H new ATOM 0 HA THR A 77 -5.518 -3.610 13.807 1.00 0.00 H new ATOM 0 HB THR A 77 -5.106 -3.628 10.795 1.00 0.00 H new ATOM 0 HG1 THR A 77 -2.989 -4.559 11.874 1.00 0.00 H new ATOM 0 HG21 THR A 77 -3.039 -2.384 11.317 1.00 0.00 H new ATOM 0 HG22 THR A 77 -4.463 -1.482 11.889 1.00 0.00 H new ATOM 0 HG23 THR A 77 -3.459 -2.387 13.046 1.00 0.00 H new ATOM 1080 N CYS A 78 -7.728 -2.608 11.630 1.00 0.00 N ATOM 1081 CA CYS A 78 -8.709 -1.568 11.369 1.00 0.00 C ATOM 1082 C CYS A 78 -10.090 -2.102 11.756 1.00 0.00 C ATOM 1083 O CYS A 78 -10.811 -1.469 12.526 1.00 0.00 O ATOM 1084 CB CYS A 78 -8.665 -1.102 9.913 1.00 0.00 C ATOM 1085 SG CYS A 78 -7.392 0.197 9.709 1.00 0.00 S ATOM 0 H CYS A 78 -7.754 -3.392 10.978 1.00 0.00 H new ATOM 0 HA CYS A 78 -8.479 -0.688 11.970 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -8.443 -1.946 9.259 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -9.640 -0.716 9.616 1.00 0.00 H new ATOM 0 HG CYS A 78 -7.362 0.584 8.468 1.00 0.00 H new ATOM 1090 N HIS A 79 -10.417 -3.261 11.204 1.00 0.00 N ATOM 1091 CA HIS A 79 -11.698 -3.887 11.482 1.00 0.00 C ATOM 1092 C HIS A 79 -11.552 -4.858 12.655 1.00 0.00 C ATOM 1093 O HIS A 79 -11.194 -6.019 12.464 1.00 0.00 O ATOM 1094 CB HIS A 79 -12.260 -4.556 10.225 1.00 0.00 C ATOM 1095 CG HIS A 79 -12.327 -3.645 9.023 1.00 0.00 C ATOM 1096 ND1 HIS A 79 -13.021 -2.448 9.027 1.00 0.00 N ATOM 1097 CD2 HIS A 79 -11.780 -3.769 7.780 1.00 0.00 C ATOM 1098 CE1 HIS A 79 -12.891 -1.885 7.834 1.00 0.00 C ATOM 1099 NE2 HIS A 79 -12.122 -2.706 7.063 1.00 0.00 N ATOM 0 H HIS A 79 -9.817 -3.783 10.565 1.00 0.00 H new ATOM 0 HA HIS A 79 -12.422 -3.126 11.774 1.00 0.00 H new ATOM 0 HB2 HIS A 79 -11.643 -5.420 9.979 1.00 0.00 H new ATOM 0 HB3 HIS A 79 -13.261 -4.930 10.441 1.00 0.00 H new ATOM 0 HD2 HIS A 79 -11.172 -4.593 7.437 1.00 0.00 H new ATOM 0 HE1 HIS A 79 -13.319 -0.942 7.527 1.00 0.00 H new ATOM 0 HE2 HIS A 79 -11.854 -2.532 6.094 1.00 0.00 H new ATOM 1140 N ARG A 83 -13.320 -9.147 11.303 1.00 0.00 N ATOM 1141 CA ARG A 83 -13.022 -9.055 9.884 1.00 0.00 C ATOM 1142 C ARG A 83 -11.715 -9.786 9.568 1.00 0.00 C ATOM 1143 O ARG A 83 -10.692 -9.540 10.205 1.00 0.00 O ATOM 1144 CB ARG A 83 -12.902 -7.596 9.440 1.00 0.00 C ATOM 1145 CG ARG A 83 -13.886 -7.284 8.310 1.00 0.00 C ATOM 1146 CD ARG A 83 -15.302 -7.736 8.676 1.00 0.00 C ATOM 1147 NE ARG A 83 -16.223 -6.578 8.657 1.00 0.00 N ATOM 1148 CZ ARG A 83 -16.875 -6.148 7.556 1.00 0.00 C ATOM 1149 NH1 ARG A 83 -16.711 -6.777 6.372 1.00 0.00 N ATOM 1150 NH2 ARG A 83 -17.675 -5.102 7.653 1.00 0.00 N ATOM 0 HA ARG A 83 -13.844 -9.522 9.341 1.00 0.00 H new ATOM 0 HB2 ARG A 83 -13.095 -6.937 10.287 1.00 0.00 H new ATOM 0 HB3 ARG A 83 -11.884 -7.396 9.106 1.00 0.00 H new ATOM 0 HG2 ARG A 83 -13.883 -6.213 8.106 1.00 0.00 H new ATOM 0 HG3 ARG A 83 -13.566 -7.784 7.396 1.00 0.00 H new ATOM 0 HD2 ARG A 83 -15.644 -8.495 7.972 1.00 0.00 H new ATOM 0 HD3 ARG A 83 -15.302 -8.195 9.665 1.00 0.00 H new ATOM 0 HE ARG A 83 -16.375 -6.073 9.530 1.00 0.00 H new ATOM 0 HH11 ARG A 83 -16.091 -7.584 6.305 1.00 0.00 H new ATOM 0 HH12 ARG A 83 -17.208 -6.445 5.545 1.00 0.00 H new ATOM 0 HH21 ARG A 83 -17.793 -4.632 8.550 1.00 0.00 H new ATOM 0 HH22 ARG A 83 -18.175 -4.764 6.831 1.00 0.00 H new ATOM 1160 N THR A 84 -11.792 -10.670 8.584 1.00 0.00 N ATOM 1161 CA THR A 84 -10.629 -11.439 8.175 1.00 0.00 C ATOM 1162 C THR A 84 -10.478 -11.410 6.653 1.00 0.00 C ATOM 1163 O THR A 84 -11.449 -11.179 5.934 1.00 0.00 O ATOM 1164 CB THR A 84 -10.771 -12.851 8.745 1.00 0.00 C ATOM 1165 OG1 THR A 84 -12.128 -13.197 8.481 1.00 0.00 O ATOM 1166 CG2 THR A 84 -10.670 -12.880 10.272 1.00 0.00 C ATOM 0 H THR A 84 -12.642 -10.871 8.058 1.00 0.00 H new ATOM 0 HA THR A 84 -9.710 -11.005 8.569 1.00 0.00 H new ATOM 0 HB THR A 84 -10.001 -13.493 8.318 1.00 0.00 H new ATOM 0 HG1 THR A 84 -12.307 -14.100 8.817 1.00 0.00 H new ATOM 0 HG21 THR A 84 -10.777 -13.906 10.624 1.00 0.00 H new ATOM 0 HG22 THR A 84 -9.700 -12.490 10.580 1.00 0.00 H new ATOM 0 HG23 THR A 84 -11.461 -12.264 10.701 1.00 0.00 H new ATOM 1174 N ALA A 85 -9.253 -11.648 6.207 1.00 0.00 N ATOM 1175 CA ALA A 85 -8.963 -11.652 4.784 1.00 0.00 C ATOM 1176 C ALA A 85 -9.751 -12.777 4.110 1.00 0.00 C ATOM 1177 O ALA A 85 -10.041 -13.796 4.735 1.00 0.00 O ATOM 1178 CB ALA A 85 -7.454 -11.788 4.570 1.00 0.00 C ATOM 0 H ALA A 85 -8.450 -11.839 6.807 1.00 0.00 H new ATOM 0 HA ALA A 85 -9.274 -10.712 4.327 1.00 0.00 H new ATOM 0 HB1 ALA A 85 -7.237 -11.791 3.502 1.00 0.00 H new ATOM 0 HB2 ALA A 85 -6.943 -10.949 5.042 1.00 0.00 H new ATOM 0 HB3 ALA A 85 -7.106 -12.721 5.014 1.00 0.00 H new ATOM 1184 N LYS A 86 -10.074 -12.555 2.845 1.00 0.00 N ATOM 1185 CA LYS A 86 -10.823 -13.538 2.080 1.00 0.00 C ATOM 1186 C LYS A 86 -10.044 -13.891 0.811 1.00 0.00 C ATOM 1187 O LYS A 86 -10.623 -13.992 -0.269 1.00 0.00 O ATOM 1188 CB LYS A 86 -12.244 -13.038 1.810 1.00 0.00 C ATOM 1189 CG LYS A 86 -13.281 -13.966 2.445 1.00 0.00 C ATOM 1190 CD LYS A 86 -13.618 -13.519 3.869 1.00 0.00 C ATOM 1191 CE LYS A 86 -14.854 -14.251 4.395 1.00 0.00 C ATOM 1192 NZ LYS A 86 -15.614 -13.384 5.324 1.00 0.00 N ATOM 0 H LYS A 86 -9.831 -11.709 2.330 1.00 0.00 H new ATOM 0 HA LYS A 86 -10.937 -14.459 2.652 1.00 0.00 H new ATOM 0 HB2 LYS A 86 -12.361 -12.030 2.208 1.00 0.00 H new ATOM 0 HB3 LYS A 86 -12.414 -12.978 0.735 1.00 0.00 H new ATOM 0 HG2 LYS A 86 -14.187 -13.974 1.839 1.00 0.00 H new ATOM 0 HG3 LYS A 86 -12.899 -14.987 2.461 1.00 0.00 H new ATOM 0 HD2 LYS A 86 -12.769 -13.713 4.525 1.00 0.00 H new ATOM 0 HD3 LYS A 86 -13.794 -12.443 3.884 1.00 0.00 H new ATOM 0 HE2 LYS A 86 -15.491 -14.547 3.561 1.00 0.00 H new ATOM 0 HE3 LYS A 86 -14.552 -15.165 4.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 -16.450 -13.896 5.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 -15.009 -13.122 6.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 -15.918 -12.523 4.825 1.00 0.00 H new