USER MOD reduce.3.24.130724 H: found=0, std=0, add=544, rem=0, adj=23 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 84:sc= 1.19 USER MOD Set 1.2: A 77 THR OG1 : rot -165:sc= 1.01 USER MOD Set 2.1: A 19 HIS : no HD1:sc= -2.52! C(o=-2.5!,f=-4.2!) USER MOD Set 2.2: A 65 HIS : no HE2:sc= 0 X(o=-2.5,f=-2.6) USER MOD Set 3.1: A 52 HIS : no HE2:sc= -0.596 X(o=-0.6,f=-0.6) USER MOD Set 3.2: A 79 HIS : no HD1:sc= 0 X(o=-0.6,f=-0.6) USER MOD Set 4.1: A 49 HIS : no HE2:sc= 0.849 K(o=0.85,f=-3.5!) USER MOD Set 4.2: A 62 HIS : no HD1:sc= 0 X(o=0.85,f=0.82) USER MOD Set 5.1: A 9 HIS : no HE2:sc= 0.577 K(o=0.58,f=-1.8!) USER MOD Set 5.2: A 39 HIS : no HD1:sc= 0 X(o=0.58,f=0.55) USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.499 USER MOD Single : A 12 MET CE :methyl -171:sc= -1.56 (180deg=-2) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 18 CYS SG : rot -34:sc= -1.2! USER MOD Single : A 25 SER OG : rot -84:sc= -1.32 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 165:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -1.05 K(o=-1,f=-1.8!) USER MOD Single : A 35 CYS SG : rot 180:sc= 0.0231 USER MOD Single : A 36 GLN :FLIP amide:sc= -0.273 F(o=-1.2,f=-0.27) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 CYS SG : rot 180:sc= 0.0596 USER MOD Single : A 41 SER OG : rot 170:sc= 0.193 USER MOD Single : A 45 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 48 ASN : amide:sc= -0.537 K(o=-0.54,f=-4.5!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 MET CE :methyl -171:sc= -0.538 (180deg=-0.557) USER MOD Single : A 58 CYS SG : rot -160:sc= 0.0557 USER MOD Single : A 61 CYS SG : rot 180:sc= 0 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 61:sc= 0.0699 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 12.887 -8.436 3.098 1.00 0.00 N ATOM 25 CA GLU A 3 13.142 -7.085 2.629 1.00 0.00 C ATOM 26 C GLU A 3 11.833 -6.297 2.541 1.00 0.00 C ATOM 27 O GLU A 3 10.894 -6.721 1.869 1.00 0.00 O ATOM 28 CB GLU A 3 13.865 -7.099 1.281 1.00 0.00 C ATOM 29 CG GLU A 3 13.050 -7.856 0.230 1.00 0.00 C ATOM 30 CD GLU A 3 13.890 -8.951 -0.431 1.00 0.00 C ATOM 31 OE1 GLU A 3 14.988 -8.672 -0.934 1.00 0.00 O ATOM 32 OE2 GLU A 3 13.364 -10.129 -0.409 1.00 0.00 O ATOM 0 HA GLU A 3 13.794 -6.589 3.348 1.00 0.00 H new ATOM 0 HB2 GLU A 3 14.037 -6.076 0.946 1.00 0.00 H new ATOM 0 HB3 GLU A 3 14.843 -7.566 1.394 1.00 0.00 H new ATOM 0 HG2 GLU A 3 12.170 -8.299 0.697 1.00 0.00 H new ATOM 0 HG3 GLU A 3 12.692 -7.160 -0.528 1.00 0.00 H new ATOM 40 N THR A 4 11.813 -5.165 3.229 1.00 0.00 N ATOM 41 CA THR A 4 10.635 -4.315 3.236 1.00 0.00 C ATOM 42 C THR A 4 10.083 -4.155 1.818 1.00 0.00 C ATOM 43 O THR A 4 10.799 -4.374 0.842 1.00 0.00 O ATOM 44 CB THR A 4 11.015 -2.986 3.894 1.00 0.00 C ATOM 45 OG1 THR A 4 12.214 -2.600 3.227 1.00 0.00 O ATOM 46 CG2 THR A 4 11.439 -3.156 5.354 1.00 0.00 C ATOM 0 H THR A 4 12.594 -4.817 3.785 1.00 0.00 H new ATOM 0 HA THR A 4 9.828 -4.763 3.816 1.00 0.00 H new ATOM 0 HB THR A 4 10.171 -2.299 3.839 1.00 0.00 H new ATOM 0 HG1 THR A 4 12.530 -1.746 3.590 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.698 -2.184 5.773 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.617 -3.589 5.924 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.305 -3.816 5.407 1.00 0.00 H new ATOM 54 N LEU A 5 8.816 -3.775 1.750 1.00 0.00 N ATOM 55 CA LEU A 5 8.160 -3.583 0.468 1.00 0.00 C ATOM 56 C LEU A 5 8.843 -2.439 -0.284 1.00 0.00 C ATOM 57 O LEU A 5 9.001 -2.500 -1.502 1.00 0.00 O ATOM 58 CB LEU A 5 6.656 -3.381 0.661 1.00 0.00 C ATOM 59 CG LEU A 5 5.762 -3.863 -0.484 1.00 0.00 C ATOM 60 CD1 LEU A 5 5.058 -5.170 -0.116 1.00 0.00 C ATOM 61 CD2 LEU A 5 4.770 -2.775 -0.900 1.00 0.00 C ATOM 0 H LEU A 5 8.226 -3.595 2.562 1.00 0.00 H new ATOM 0 HA LEU A 5 8.262 -4.476 -0.149 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.354 -3.896 1.573 1.00 0.00 H new ATOM 0 HB3 LEU A 5 6.469 -2.319 0.819 1.00 0.00 H new ATOM 0 HG LEU A 5 6.394 -4.070 -1.348 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.429 -5.491 -0.946 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.803 -5.938 0.093 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.440 -5.014 0.768 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.147 -3.143 -1.715 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.139 -2.514 -0.050 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.316 -1.892 -1.231 1.00 0.00 H new ATOM 73 N ALA A 6 9.231 -1.424 0.474 1.00 0.00 N ATOM 74 CA ALA A 6 9.894 -0.268 -0.106 1.00 0.00 C ATOM 75 C ALA A 6 11.208 -0.710 -0.752 1.00 0.00 C ATOM 76 O ALA A 6 11.658 -0.109 -1.726 1.00 0.00 O ATOM 77 CB ALA A 6 10.104 0.795 0.975 1.00 0.00 C ATOM 0 H ALA A 6 9.099 -1.378 1.484 1.00 0.00 H new ATOM 0 HA ALA A 6 9.277 0.177 -0.886 1.00 0.00 H new ATOM 0 HB1 ALA A 6 10.601 1.662 0.541 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.139 1.096 1.382 1.00 0.00 H new ATOM 0 HB3 ALA A 6 10.722 0.385 1.774 1.00 0.00 H new ATOM 83 N GLU A 7 11.786 -1.758 -0.184 1.00 0.00 N ATOM 84 CA GLU A 7 13.040 -2.288 -0.693 1.00 0.00 C ATOM 85 C GLU A 7 12.810 -3.014 -2.020 1.00 0.00 C ATOM 86 O GLU A 7 13.357 -2.622 -3.050 1.00 0.00 O ATOM 87 CB GLU A 7 13.700 -3.213 0.331 1.00 0.00 C ATOM 88 CG GLU A 7 15.193 -3.381 0.036 1.00 0.00 C ATOM 89 CD GLU A 7 15.809 -4.460 0.928 1.00 0.00 C ATOM 90 OE1 GLU A 7 15.443 -4.574 2.107 1.00 0.00 O ATOM 91 OE2 GLU A 7 16.700 -5.197 0.356 1.00 0.00 O ATOM 0 H GLU A 7 11.409 -2.254 0.624 1.00 0.00 H new ATOM 0 HA GLU A 7 13.719 -1.454 -0.871 1.00 0.00 H new ATOM 0 HB2 GLU A 7 13.567 -2.806 1.333 1.00 0.00 H new ATOM 0 HB3 GLU A 7 13.211 -4.187 0.315 1.00 0.00 H new ATOM 0 HG2 GLU A 7 15.333 -3.647 -1.012 1.00 0.00 H new ATOM 0 HG3 GLU A 7 15.708 -2.434 0.196 1.00 0.00 H new ATOM 99 N PHE A 8 11.999 -4.060 -1.953 1.00 0.00 N ATOM 100 CA PHE A 8 11.689 -4.844 -3.136 1.00 0.00 C ATOM 101 C PHE A 8 11.439 -3.939 -4.344 1.00 0.00 C ATOM 102 O PHE A 8 11.854 -4.256 -5.458 1.00 0.00 O ATOM 103 CB PHE A 8 10.413 -5.631 -2.830 1.00 0.00 C ATOM 104 CG PHE A 8 9.853 -6.399 -4.029 1.00 0.00 C ATOM 105 CD1 PHE A 8 10.528 -7.471 -4.525 1.00 0.00 C ATOM 106 CD2 PHE A 8 8.681 -6.010 -4.598 1.00 0.00 C ATOM 107 CE1 PHE A 8 10.008 -8.184 -5.638 1.00 0.00 C ATOM 108 CE2 PHE A 8 8.161 -6.723 -5.711 1.00 0.00 C ATOM 109 CZ PHE A 8 8.836 -7.795 -6.207 1.00 0.00 C ATOM 0 H PHE A 8 11.547 -4.383 -1.097 1.00 0.00 H new ATOM 0 HA PHE A 8 12.525 -5.502 -3.376 1.00 0.00 H new ATOM 0 HB2 PHE A 8 10.617 -6.335 -2.024 1.00 0.00 H new ATOM 0 HB3 PHE A 8 9.652 -4.941 -2.465 1.00 0.00 H new ATOM 0 HD1 PHE A 8 11.459 -7.780 -4.073 1.00 0.00 H new ATOM 0 HD2 PHE A 8 8.146 -5.159 -4.204 1.00 0.00 H new ATOM 0 HE1 PHE A 8 10.543 -9.035 -6.032 1.00 0.00 H new ATOM 0 HE2 PHE A 8 7.230 -6.414 -6.163 1.00 0.00 H new ATOM 0 HZ PHE A 8 8.441 -8.337 -7.053 1.00 0.00 H new ATOM 119 N HIS A 9 10.762 -2.831 -4.083 1.00 0.00 N ATOM 120 CA HIS A 9 10.451 -1.878 -5.135 1.00 0.00 C ATOM 121 C HIS A 9 11.721 -1.123 -5.534 1.00 0.00 C ATOM 122 O HIS A 9 11.948 -0.864 -6.715 1.00 0.00 O ATOM 123 CB HIS A 9 9.318 -0.945 -4.705 1.00 0.00 C ATOM 124 CG HIS A 9 7.938 -1.533 -4.883 1.00 0.00 C ATOM 125 ND1 HIS A 9 7.332 -2.326 -3.924 1.00 0.00 N ATOM 126 CD2 HIS A 9 7.053 -1.434 -5.916 1.00 0.00 C ATOM 127 CE1 HIS A 9 6.137 -2.684 -4.372 1.00 0.00 C ATOM 128 NE2 HIS A 9 5.967 -2.130 -5.607 1.00 0.00 N ATOM 0 H HIS A 9 10.420 -2.571 -3.158 1.00 0.00 H new ATOM 0 HA HIS A 9 10.092 -2.408 -6.017 1.00 0.00 H new ATOM 0 HB2 HIS A 9 9.457 -0.681 -3.657 1.00 0.00 H new ATOM 0 HB3 HIS A 9 9.385 -0.020 -5.279 1.00 0.00 H new ATOM 0 HD1 HIS A 9 7.736 -2.590 -3.025 1.00 0.00 H new ATOM 0 HD2 HIS A 9 7.210 -0.882 -6.831 1.00 0.00 H new ATOM 0 HE1 HIS A 9 5.423 -3.305 -3.851 1.00 0.00 H new ATOM 136 N VAL A 10 12.516 -0.792 -4.527 1.00 0.00 N ATOM 137 CA VAL A 10 13.757 -0.073 -4.759 1.00 0.00 C ATOM 138 C VAL A 10 14.624 -0.863 -5.741 1.00 0.00 C ATOM 139 O VAL A 10 15.026 -0.340 -6.779 1.00 0.00 O ATOM 140 CB VAL A 10 14.459 0.201 -3.427 1.00 0.00 C ATOM 141 CG1 VAL A 10 15.958 0.429 -3.635 1.00 0.00 C ATOM 142 CG2 VAL A 10 13.819 1.387 -2.703 1.00 0.00 C ATOM 0 H VAL A 10 12.325 -1.008 -3.549 1.00 0.00 H new ATOM 0 HA VAL A 10 13.557 0.898 -5.212 1.00 0.00 H new ATOM 0 HB VAL A 10 14.338 -0.680 -2.797 1.00 0.00 H new ATOM 0 HG11 VAL A 10 16.434 0.622 -2.673 1.00 0.00 H new ATOM 0 HG12 VAL A 10 16.401 -0.458 -4.088 1.00 0.00 H new ATOM 0 HG13 VAL A 10 16.108 1.286 -4.292 1.00 0.00 H new ATOM 0 HG21 VAL A 10 14.337 1.560 -1.760 1.00 0.00 H new ATOM 0 HG22 VAL A 10 13.894 2.278 -3.327 1.00 0.00 H new ATOM 0 HG23 VAL A 10 12.769 1.170 -2.506 1.00 0.00 H new ATOM 152 N GLU A 11 14.887 -2.109 -5.378 1.00 0.00 N ATOM 153 CA GLU A 11 15.699 -2.977 -6.214 1.00 0.00 C ATOM 154 C GLU A 11 15.148 -3.007 -7.641 1.00 0.00 C ATOM 155 O GLU A 11 15.860 -3.364 -8.578 1.00 0.00 O ATOM 156 CB GLU A 11 15.778 -4.387 -5.627 1.00 0.00 C ATOM 157 CG GLU A 11 16.635 -5.300 -6.506 1.00 0.00 C ATOM 158 CD GLU A 11 17.328 -6.377 -5.668 1.00 0.00 C ATOM 159 OE1 GLU A 11 18.113 -6.049 -4.766 1.00 0.00 O ATOM 160 OE2 GLU A 11 17.025 -7.591 -5.981 1.00 0.00 O ATOM 0 H GLU A 11 14.552 -2.539 -4.516 1.00 0.00 H new ATOM 0 HA GLU A 11 16.712 -2.575 -6.245 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.199 -4.343 -4.623 1.00 0.00 H new ATOM 0 HB3 GLU A 11 14.775 -4.803 -5.534 1.00 0.00 H new ATOM 0 HG2 GLU A 11 16.010 -5.771 -7.265 1.00 0.00 H new ATOM 0 HG3 GLU A 11 17.383 -4.707 -7.032 1.00 0.00 H new ATOM 168 N MET A 12 13.885 -2.626 -7.761 1.00 0.00 N ATOM 169 CA MET A 12 13.230 -2.604 -9.058 1.00 0.00 C ATOM 170 C MET A 12 13.171 -1.182 -9.619 1.00 0.00 C ATOM 171 O MET A 12 12.391 -0.901 -10.528 1.00 0.00 O ATOM 172 CB MET A 12 11.811 -3.159 -8.923 1.00 0.00 C ATOM 173 CG MET A 12 11.735 -4.601 -9.429 1.00 0.00 C ATOM 174 SD MET A 12 10.031 -5.126 -9.525 1.00 0.00 S ATOM 175 CE MET A 12 9.465 -4.637 -7.904 1.00 0.00 C ATOM 0 H MET A 12 13.298 -2.330 -6.981 1.00 0.00 H new ATOM 0 HA MET A 12 13.807 -3.222 -9.746 1.00 0.00 H new ATOM 0 HB2 MET A 12 11.499 -3.119 -7.879 1.00 0.00 H new ATOM 0 HB3 MET A 12 11.118 -2.535 -9.487 1.00 0.00 H new ATOM 0 HG2 MET A 12 12.203 -4.676 -10.411 1.00 0.00 H new ATOM 0 HG3 MET A 12 12.290 -5.259 -8.760 1.00 0.00 H new ATOM 0 HE1 MET A 12 8.464 -5.033 -7.733 1.00 0.00 H new ATOM 0 HE2 MET A 12 10.145 -5.029 -7.148 1.00 0.00 H new ATOM 0 HE3 MET A 12 9.440 -3.549 -7.840 1.00 0.00 H new ATOM 185 N GLY A 13 14.006 -0.322 -9.054 1.00 0.00 N ATOM 186 CA GLY A 13 14.059 1.064 -9.487 1.00 0.00 C ATOM 187 C GLY A 13 14.957 1.892 -8.565 1.00 0.00 C ATOM 188 O GLY A 13 16.094 2.202 -8.916 1.00 0.00 O ATOM 0 H GLY A 13 14.651 -0.558 -8.300 1.00 0.00 H new ATOM 0 HA2 GLY A 13 14.435 1.115 -10.509 1.00 0.00 H new ATOM 0 HA3 GLY A 13 13.054 1.485 -9.495 1.00 0.00 H new ATOM 192 N GLY A 14 14.411 2.226 -7.405 1.00 0.00 N ATOM 193 CA GLY A 14 15.149 3.012 -6.431 1.00 0.00 C ATOM 194 C GLY A 14 14.203 3.648 -5.410 1.00 0.00 C ATOM 195 O GLY A 14 13.036 3.268 -5.318 1.00 0.00 O ATOM 0 H GLY A 14 13.467 1.967 -7.118 1.00 0.00 H new ATOM 0 HA2 GLY A 14 15.871 2.377 -5.917 1.00 0.00 H new ATOM 0 HA3 GLY A 14 15.716 3.791 -6.941 1.00 0.00 H new ATOM 199 N CYS A 15 14.740 4.607 -4.669 1.00 0.00 N ATOM 200 CA CYS A 15 13.958 5.299 -3.659 1.00 0.00 C ATOM 201 C CYS A 15 13.017 6.276 -4.367 1.00 0.00 C ATOM 202 O CYS A 15 12.071 6.779 -3.763 1.00 0.00 O ATOM 203 CB CYS A 15 14.852 6.006 -2.639 1.00 0.00 C ATOM 204 SG CYS A 15 15.865 4.890 -1.601 1.00 0.00 S ATOM 0 H CYS A 15 15.707 4.921 -4.748 1.00 0.00 H new ATOM 0 HA CYS A 15 13.371 4.577 -3.091 1.00 0.00 H new ATOM 0 HB2 CYS A 15 15.516 6.688 -3.170 1.00 0.00 H new ATOM 0 HB3 CYS A 15 14.225 6.615 -1.988 1.00 0.00 H new ATOM 0 HG CYS A 15 16.582 5.595 -0.778 1.00 0.00 H new ATOM 209 N GLU A 16 13.308 6.514 -5.637 1.00 0.00 N ATOM 210 CA GLU A 16 12.499 7.421 -6.433 1.00 0.00 C ATOM 211 C GLU A 16 11.281 6.688 -6.999 1.00 0.00 C ATOM 212 O GLU A 16 10.594 7.206 -7.878 1.00 0.00 O ATOM 213 CB GLU A 16 13.327 8.055 -7.553 1.00 0.00 C ATOM 214 CG GLU A 16 14.290 9.105 -6.995 1.00 0.00 C ATOM 215 CD GLU A 16 14.059 10.466 -7.656 1.00 0.00 C ATOM 216 OE1 GLU A 16 12.904 10.857 -7.883 1.00 0.00 O ATOM 217 OE2 GLU A 16 15.132 11.126 -7.935 1.00 0.00 O ATOM 0 H GLU A 16 14.093 6.094 -6.135 1.00 0.00 H new ATOM 0 HA GLU A 16 12.147 8.225 -5.787 1.00 0.00 H new ATOM 0 HB2 GLU A 16 13.890 7.282 -8.077 1.00 0.00 H new ATOM 0 HB3 GLU A 16 12.663 8.517 -8.284 1.00 0.00 H new ATOM 0 HG2 GLU A 16 14.154 9.192 -5.917 1.00 0.00 H new ATOM 0 HG3 GLU A 16 15.319 8.785 -7.162 1.00 0.00 H new ATOM 225 N ASN A 17 11.052 5.494 -6.473 1.00 0.00 N ATOM 226 CA ASN A 17 9.929 4.684 -6.916 1.00 0.00 C ATOM 227 C ASN A 17 8.629 5.287 -6.379 1.00 0.00 C ATOM 228 O ASN A 17 7.564 5.096 -6.964 1.00 0.00 O ATOM 229 CB ASN A 17 10.040 3.253 -6.387 1.00 0.00 C ATOM 230 CG ASN A 17 9.861 2.236 -7.516 1.00 0.00 C ATOM 231 OD1 ASN A 17 10.812 1.755 -8.109 1.00 0.00 O ATOM 232 ND2 ASN A 17 8.592 1.937 -7.780 1.00 0.00 N ATOM 0 H ASN A 17 11.624 5.068 -5.744 1.00 0.00 H new ATOM 0 HA ASN A 17 9.934 4.667 -8.006 1.00 0.00 H new ATOM 0 HB2 ASN A 17 11.012 3.110 -5.915 1.00 0.00 H new ATOM 0 HB3 ASN A 17 9.285 3.086 -5.619 1.00 0.00 H new ATOM 0 HD21 ASN A 17 8.368 1.269 -8.517 1.00 0.00 H new ATOM 0 HD22 ASN A 17 7.843 2.376 -7.245 1.00 0.00 H new ATOM 239 N CYS A 18 8.759 6.003 -5.272 1.00 0.00 N ATOM 240 CA CYS A 18 7.607 6.634 -4.649 1.00 0.00 C ATOM 241 C CYS A 18 8.071 7.934 -3.989 1.00 0.00 C ATOM 242 O CYS A 18 7.460 8.399 -3.029 1.00 0.00 O ATOM 243 CB CYS A 18 6.920 5.701 -3.651 1.00 0.00 C ATOM 244 SG CYS A 18 6.997 3.974 -4.253 1.00 0.00 S ATOM 0 H CYS A 18 9.644 6.160 -4.790 1.00 0.00 H new ATOM 0 HA CYS A 18 6.858 6.859 -5.408 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.404 5.777 -2.677 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.881 6.002 -3.515 1.00 0.00 H new ATOM 0 HG CYS A 18 6.930 3.964 -5.551 1.00 0.00 H new ATOM 249 N HIS A 19 9.148 8.484 -4.531 1.00 0.00 N ATOM 250 CA HIS A 19 9.701 9.721 -4.006 1.00 0.00 C ATOM 251 C HIS A 19 10.291 10.546 -5.152 1.00 0.00 C ATOM 252 O HIS A 19 10.983 10.009 -6.016 1.00 0.00 O ATOM 253 CB HIS A 19 10.716 9.436 -2.898 1.00 0.00 C ATOM 254 CG HIS A 19 10.129 8.741 -1.692 1.00 0.00 C ATOM 255 ND1 HIS A 19 8.916 9.106 -1.133 1.00 0.00 N ATOM 256 CD2 HIS A 19 10.599 7.701 -0.946 1.00 0.00 C ATOM 257 CE1 HIS A 19 8.678 8.314 -0.097 1.00 0.00 C ATOM 258 NE2 HIS A 19 9.723 7.445 0.017 1.00 0.00 N ATOM 0 H HIS A 19 9.652 8.096 -5.328 1.00 0.00 H new ATOM 0 HA HIS A 19 8.908 10.312 -3.549 1.00 0.00 H new ATOM 0 HB2 HIS A 19 11.519 8.821 -3.304 1.00 0.00 H new ATOM 0 HB3 HIS A 19 11.165 10.377 -2.580 1.00 0.00 H new ATOM 0 HD2 HIS A 19 11.527 7.175 -1.111 1.00 0.00 H new ATOM 0 HE1 HIS A 19 7.810 8.350 0.544 1.00 0.00 H new ATOM 0 HE2 HIS A 19 9.816 6.718 0.726 1.00 0.00 H new ATOM 266 N ALA A 20 9.996 11.837 -5.122 1.00 0.00 N ATOM 267 CA ALA A 20 10.489 12.742 -6.147 1.00 0.00 C ATOM 268 C ALA A 20 11.735 13.462 -5.629 1.00 0.00 C ATOM 269 O ALA A 20 11.674 14.173 -4.627 1.00 0.00 O ATOM 270 CB ALA A 20 9.377 13.714 -6.548 1.00 0.00 C ATOM 0 H ALA A 20 9.422 12.278 -4.404 1.00 0.00 H new ATOM 0 HA ALA A 20 10.776 12.189 -7.041 1.00 0.00 H new ATOM 0 HB1 ALA A 20 9.747 14.393 -7.317 1.00 0.00 H new ATOM 0 HB2 ALA A 20 8.527 13.154 -6.937 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.064 14.289 -5.676 1.00 0.00 H new ATOM 276 N ASP A 21 12.837 13.254 -6.335 1.00 0.00 N ATOM 277 CA ASP A 21 14.095 13.876 -5.959 1.00 0.00 C ATOM 278 C ASP A 21 14.281 13.766 -4.444 1.00 0.00 C ATOM 279 O ASP A 21 14.768 14.698 -3.806 1.00 0.00 O ATOM 280 CB ASP A 21 14.109 15.360 -6.331 1.00 0.00 C ATOM 281 CG ASP A 21 14.497 15.660 -7.780 1.00 0.00 C ATOM 282 OD1 ASP A 21 15.614 16.120 -8.060 1.00 0.00 O ATOM 283 OD2 ASP A 21 13.585 15.398 -8.654 1.00 0.00 O ATOM 0 H ASP A 21 12.885 12.663 -7.165 1.00 0.00 H new ATOM 0 HA ASP A 21 14.897 13.364 -6.491 1.00 0.00 H new ATOM 0 HB2 ASP A 21 13.119 15.776 -6.142 1.00 0.00 H new ATOM 0 HB3 ASP A 21 14.804 15.878 -5.670 1.00 0.00 H new ATOM 289 N GLY A 22 13.882 12.619 -3.913 1.00 0.00 N ATOM 290 CA GLY A 22 13.999 12.375 -2.486 1.00 0.00 C ATOM 291 C GLY A 22 13.283 13.464 -1.683 1.00 0.00 C ATOM 292 O GLY A 22 13.905 14.158 -0.881 1.00 0.00 O ATOM 0 H GLY A 22 13.478 11.849 -4.446 1.00 0.00 H new ATOM 0 HA2 GLY A 22 13.574 11.401 -2.244 1.00 0.00 H new ATOM 0 HA3 GLY A 22 15.051 12.343 -2.204 1.00 0.00 H new ATOM 296 N GLU A 23 11.986 13.579 -1.929 1.00 0.00 N ATOM 297 CA GLU A 23 11.179 14.571 -1.239 1.00 0.00 C ATOM 298 C GLU A 23 9.786 14.012 -0.947 1.00 0.00 C ATOM 299 O GLU A 23 8.793 14.371 -1.576 1.00 0.00 O ATOM 300 CB GLU A 23 11.092 15.866 -2.050 1.00 0.00 C ATOM 301 CG GLU A 23 11.076 17.089 -1.130 1.00 0.00 C ATOM 302 CD GLU A 23 10.734 18.359 -1.912 1.00 0.00 C ATOM 303 OE1 GLU A 23 11.037 18.449 -3.111 1.00 0.00 O ATOM 304 OE2 GLU A 23 10.129 19.272 -1.231 1.00 0.00 O ATOM 0 H GLU A 23 11.474 13.002 -2.596 1.00 0.00 H new ATOM 0 HA GLU A 23 11.660 14.807 -0.290 1.00 0.00 H new ATOM 0 HB2 GLU A 23 11.940 15.930 -2.732 1.00 0.00 H new ATOM 0 HB3 GLU A 23 10.191 15.856 -2.663 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.346 16.940 -0.334 1.00 0.00 H new ATOM 0 HG3 GLU A 23 12.049 17.202 -0.653 1.00 0.00 H new ATOM 312 N PRO A 24 9.734 13.111 0.038 1.00 0.00 N ATOM 313 CA PRO A 24 8.523 12.456 0.481 1.00 0.00 C ATOM 314 C PRO A 24 7.397 13.476 0.576 1.00 0.00 C ATOM 315 O PRO A 24 7.516 14.422 1.352 1.00 0.00 O ATOM 316 CB PRO A 24 8.866 11.890 1.857 1.00 0.00 C ATOM 317 CG PRO A 24 10.325 11.656 1.798 1.00 0.00 C ATOM 318 CD PRO A 24 10.882 12.666 0.798 1.00 0.00 C ATOM 0 HA PRO A 24 8.188 11.675 -0.202 1.00 0.00 H new ATOM 0 HB2 PRO A 24 8.606 12.589 2.652 1.00 0.00 H new ATOM 0 HB3 PRO A 24 8.322 10.966 2.055 1.00 0.00 H new ATOM 0 HG2 PRO A 24 10.780 11.790 2.779 1.00 0.00 H new ATOM 0 HG3 PRO A 24 10.542 10.636 1.482 1.00 0.00 H new ATOM 0 HD2 PRO A 24 11.366 13.500 1.307 1.00 0.00 H new ATOM 0 HD3 PRO A 24 11.631 12.209 0.151 1.00 0.00 H new ATOM 326 N SER A 25 6.343 13.271 -0.201 1.00 0.00 N ATOM 327 CA SER A 25 5.214 14.185 -0.188 1.00 0.00 C ATOM 328 C SER A 25 4.749 14.422 1.250 1.00 0.00 C ATOM 329 O SER A 25 4.982 13.591 2.126 1.00 0.00 O ATOM 330 CB SER A 25 4.061 13.649 -1.038 1.00 0.00 C ATOM 331 OG SER A 25 3.523 14.648 -1.900 1.00 0.00 O ATOM 0 H SER A 25 6.248 12.485 -0.844 1.00 0.00 H new ATOM 0 HA SER A 25 5.536 15.133 -0.619 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.411 12.806 -1.634 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.274 13.272 -0.385 1.00 0.00 H new ATOM 0 HG SER A 25 2.870 15.188 -1.408 1.00 0.00 H new ATOM 337 N LYS A 26 4.100 15.560 1.448 1.00 0.00 N ATOM 338 CA LYS A 26 3.600 15.917 2.765 1.00 0.00 C ATOM 339 C LYS A 26 2.072 15.838 2.764 1.00 0.00 C ATOM 340 O LYS A 26 1.403 16.677 3.366 1.00 0.00 O ATOM 341 CB LYS A 26 4.145 17.280 3.194 1.00 0.00 C ATOM 342 CG LYS A 26 3.580 18.398 2.316 1.00 0.00 C ATOM 343 CD LYS A 26 3.361 19.676 3.128 1.00 0.00 C ATOM 344 CE LYS A 26 4.215 20.823 2.586 1.00 0.00 C ATOM 345 NZ LYS A 26 3.545 22.122 2.816 1.00 0.00 N ATOM 0 H LYS A 26 3.909 16.247 0.719 1.00 0.00 H new ATOM 0 HA LYS A 26 3.956 15.208 3.513 1.00 0.00 H new ATOM 0 HB2 LYS A 26 3.888 17.467 4.237 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.233 17.277 3.130 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.265 18.599 1.492 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.636 18.077 1.875 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.308 19.955 3.096 1.00 0.00 H new ATOM 0 HD3 LYS A 26 3.611 19.494 4.173 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.190 20.819 3.072 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.390 20.681 1.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 4.138 22.890 2.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.625 22.128 2.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 3.400 22.262 3.836 1.00 0.00 H new ATOM 358 N ASP A 27 1.564 14.823 2.081 1.00 0.00 N ATOM 359 CA ASP A 27 0.127 14.624 1.994 1.00 0.00 C ATOM 360 C ASP A 27 -0.176 13.125 1.974 1.00 0.00 C ATOM 361 O ASP A 27 -0.826 12.606 2.880 1.00 0.00 O ATOM 362 CB ASP A 27 -0.437 15.238 0.711 1.00 0.00 C ATOM 363 CG ASP A 27 0.452 15.084 -0.525 1.00 0.00 C ATOM 364 OD1 ASP A 27 1.642 14.752 -0.418 1.00 0.00 O ATOM 365 OD2 ASP A 27 -0.132 15.324 -1.650 1.00 0.00 O ATOM 0 H ASP A 27 2.122 14.129 1.583 1.00 0.00 H new ATOM 0 HA ASP A 27 -0.333 15.106 2.857 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -1.405 14.782 0.503 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -0.615 16.300 0.882 1.00 0.00 H new ATOM 371 N GLY A 28 0.310 12.469 0.930 1.00 0.00 N ATOM 372 CA GLY A 28 0.100 11.040 0.779 1.00 0.00 C ATOM 373 C GLY A 28 -0.520 10.717 -0.582 1.00 0.00 C ATOM 374 O GLY A 28 -0.175 9.712 -1.202 1.00 0.00 O ATOM 0 H GLY A 28 0.849 12.902 0.180 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.050 10.516 0.883 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -0.552 10.679 1.574 1.00 0.00 H new ATOM 378 N ALA A 29 -1.423 11.588 -1.007 1.00 0.00 N ATOM 379 CA ALA A 29 -2.093 11.408 -2.284 1.00 0.00 C ATOM 380 C ALA A 29 -1.048 11.343 -3.399 1.00 0.00 C ATOM 381 O ALA A 29 -1.083 10.484 -4.277 1.00 0.00 O ATOM 382 CB ALA A 29 -3.102 12.540 -2.494 1.00 0.00 C ATOM 0 H ALA A 29 -1.707 12.420 -0.490 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.648 10.470 -2.298 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.605 12.406 -3.452 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.839 12.524 -1.691 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.581 13.497 -2.489 1.00 0.00 H new ATOM 388 N TYR A 30 -0.104 12.285 -3.343 1.00 0.00 N ATOM 389 CA TYR A 30 0.957 12.362 -4.327 1.00 0.00 C ATOM 390 C TYR A 30 1.601 10.993 -4.500 1.00 0.00 C ATOM 391 O TYR A 30 1.826 10.581 -5.636 1.00 0.00 O ATOM 392 CB TYR A 30 1.989 13.393 -3.881 1.00 0.00 C ATOM 393 CG TYR A 30 3.066 13.651 -4.908 1.00 0.00 C ATOM 394 CD1 TYR A 30 2.724 13.801 -6.258 1.00 0.00 C ATOM 395 CD2 TYR A 30 4.405 13.741 -4.511 1.00 0.00 C ATOM 396 CE1 TYR A 30 3.723 14.040 -7.210 1.00 0.00 C ATOM 397 CE2 TYR A 30 5.403 13.981 -5.463 1.00 0.00 C ATOM 398 CZ TYR A 30 5.062 14.130 -6.812 1.00 0.00 C ATOM 399 OH TYR A 30 6.035 14.363 -7.740 1.00 0.00 O ATOM 0 H TYR A 30 -0.060 13.004 -2.621 1.00 0.00 H new ATOM 0 HA TYR A 30 0.546 12.671 -5.288 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.480 14.331 -3.656 1.00 0.00 H new ATOM 0 HB3 TYR A 30 2.454 13.053 -2.956 1.00 0.00 H new ATOM 0 HD1 TYR A 30 1.691 13.732 -6.565 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.668 13.625 -3.470 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.460 14.155 -8.251 1.00 0.00 H new ATOM 0 HE2 TYR A 30 6.436 14.051 -5.156 1.00 0.00 H new ATOM 0 HH TYR A 30 6.861 14.634 -7.287 1.00 0.00 H new ATOM 409 N GLU A 31 1.880 10.325 -3.390 1.00 0.00 N ATOM 410 CA GLU A 31 2.495 9.010 -3.443 1.00 0.00 C ATOM 411 C GLU A 31 1.519 7.991 -4.034 1.00 0.00 C ATOM 412 O GLU A 31 1.872 7.244 -4.945 1.00 0.00 O ATOM 413 CB GLU A 31 2.974 8.572 -2.058 1.00 0.00 C ATOM 414 CG GLU A 31 4.496 8.417 -2.027 1.00 0.00 C ATOM 415 CD GLU A 31 5.158 9.632 -1.375 1.00 0.00 C ATOM 416 OE1 GLU A 31 5.740 10.472 -2.078 1.00 0.00 O ATOM 417 OE2 GLU A 31 5.051 9.688 -0.091 1.00 0.00 O ATOM 0 H GLU A 31 1.691 10.670 -2.449 1.00 0.00 H new ATOM 0 HA GLU A 31 3.369 9.065 -4.092 1.00 0.00 H new ATOM 0 HB2 GLU A 31 2.665 9.306 -1.314 1.00 0.00 H new ATOM 0 HB3 GLU A 31 2.503 7.627 -1.789 1.00 0.00 H new ATOM 0 HG2 GLU A 31 4.762 7.515 -1.477 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.873 8.294 -3.042 1.00 0.00 H new ATOM 425 N PHE A 32 0.311 7.992 -3.490 1.00 0.00 N ATOM 426 CA PHE A 32 -0.719 7.077 -3.951 1.00 0.00 C ATOM 427 C PHE A 32 -0.779 7.045 -5.480 1.00 0.00 C ATOM 428 O PHE A 32 -1.185 6.044 -6.068 1.00 0.00 O ATOM 429 CB PHE A 32 -2.053 7.596 -3.411 1.00 0.00 C ATOM 430 CG PHE A 32 -3.280 6.940 -4.048 1.00 0.00 C ATOM 431 CD1 PHE A 32 -3.270 5.609 -4.329 1.00 0.00 C ATOM 432 CD2 PHE A 32 -4.379 7.687 -4.334 1.00 0.00 C ATOM 433 CE1 PHE A 32 -4.409 5.000 -4.920 1.00 0.00 C ATOM 434 CE2 PHE A 32 -5.518 7.078 -4.925 1.00 0.00 C ATOM 435 CZ PHE A 32 -5.508 5.747 -5.206 1.00 0.00 C ATOM 0 H PHE A 32 0.022 8.613 -2.734 1.00 0.00 H new ATOM 0 HA PHE A 32 -0.504 6.067 -3.601 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -2.085 7.433 -2.334 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -2.104 8.673 -3.573 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -2.396 5.016 -4.103 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.386 8.744 -4.112 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -4.402 3.943 -5.142 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -6.392 7.671 -5.151 1.00 0.00 H new ATOM 0 HZ PHE A 32 -6.373 5.284 -5.656 1.00 0.00 H new ATOM 445 N GLU A 33 -0.369 8.153 -6.080 1.00 0.00 N ATOM 446 CA GLU A 33 -0.371 8.264 -7.529 1.00 0.00 C ATOM 447 C GLU A 33 0.668 7.319 -8.135 1.00 0.00 C ATOM 448 O GLU A 33 0.400 6.657 -9.137 1.00 0.00 O ATOM 449 CB GLU A 33 -0.121 9.708 -7.968 1.00 0.00 C ATOM 450 CG GLU A 33 -1.377 10.316 -8.595 1.00 0.00 C ATOM 451 CD GLU A 33 -1.634 11.724 -8.055 1.00 0.00 C ATOM 452 OE1 GLU A 33 -1.041 12.695 -8.549 1.00 0.00 O ATOM 453 OE2 GLU A 33 -2.484 11.790 -7.087 1.00 0.00 O ATOM 0 H GLU A 33 -0.033 8.982 -5.589 1.00 0.00 H new ATOM 0 HA GLU A 33 -1.355 7.973 -7.895 1.00 0.00 H new ATOM 0 HB2 GLU A 33 0.186 10.305 -7.109 1.00 0.00 H new ATOM 0 HB3 GLU A 33 0.699 9.737 -8.686 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -1.265 10.353 -9.679 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.237 9.680 -8.385 1.00 0.00 H new ATOM 461 N GLN A 34 1.832 7.286 -7.502 1.00 0.00 N ATOM 462 CA GLN A 34 2.912 6.432 -7.967 1.00 0.00 C ATOM 463 C GLN A 34 2.433 4.984 -8.081 1.00 0.00 C ATOM 464 O GLN A 34 2.844 4.260 -8.987 1.00 0.00 O ATOM 465 CB GLN A 34 4.128 6.536 -7.045 1.00 0.00 C ATOM 466 CG GLN A 34 4.731 7.942 -7.089 1.00 0.00 C ATOM 467 CD GLN A 34 4.824 8.453 -8.528 1.00 0.00 C ATOM 468 OE1 GLN A 34 5.143 7.726 -9.453 1.00 0.00 O ATOM 469 NE2 GLN A 34 4.529 9.743 -8.663 1.00 0.00 N ATOM 0 H GLN A 34 2.051 7.837 -6.672 1.00 0.00 H new ATOM 0 HA GLN A 34 3.217 6.772 -8.957 1.00 0.00 H new ATOM 0 HB2 GLN A 34 3.836 6.294 -6.023 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.879 5.805 -7.344 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.120 8.623 -6.496 1.00 0.00 H new ATOM 0 HG3 GLN A 34 5.723 7.930 -6.638 1.00 0.00 H new ATOM 0 HE21 GLN A 34 4.269 10.295 -7.846 1.00 0.00 H new ATOM 0 HE22 GLN A 34 4.563 10.180 -9.584 1.00 0.00 H new ATOM 478 N CYS A 35 1.570 4.604 -7.150 1.00 0.00 N ATOM 479 CA CYS A 35 1.030 3.255 -7.135 1.00 0.00 C ATOM 480 C CYS A 35 -0.205 3.222 -8.038 1.00 0.00 C ATOM 481 O CYS A 35 -1.256 2.722 -7.639 1.00 0.00 O ATOM 482 CB CYS A 35 0.711 2.790 -5.713 1.00 0.00 C ATOM 483 SG CYS A 35 1.675 3.621 -4.399 1.00 0.00 S ATOM 0 H CYS A 35 1.231 5.207 -6.400 1.00 0.00 H new ATOM 0 HA CYS A 35 1.776 2.557 -7.516 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.350 2.951 -5.523 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.887 1.716 -5.649 1.00 0.00 H new ATOM 0 HG CYS A 35 1.322 3.152 -3.239 1.00 0.00 H new ATOM 488 N GLN A 36 -0.037 3.761 -9.236 1.00 0.00 N ATOM 489 CA GLN A 36 -1.126 3.799 -10.198 1.00 0.00 C ATOM 490 C GLN A 36 -0.576 3.721 -11.624 1.00 0.00 C ATOM 491 O GLN A 36 -0.739 4.656 -12.408 1.00 0.00 O ATOM 492 CB GLN A 36 -1.982 5.052 -10.008 1.00 0.00 C ATOM 493 CG GLN A 36 -3.464 4.691 -9.891 1.00 0.00 C ATOM 494 CD GLN A 36 -4.158 5.556 -8.837 1.00 0.00 C ATOM 495 OE1 GLN A 36 -4.069 6.864 -9.066 1.00 0.00 O flip ATOM 496 NE2 GLN A 36 -4.735 5.070 -7.878 1.00 0.00 N flip ATOM 0 H GLN A 36 0.836 4.175 -9.563 1.00 0.00 H new ATOM 0 HA GLN A 36 -1.766 2.933 -10.028 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -1.662 5.583 -9.112 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -1.834 5.729 -10.850 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -3.952 4.826 -10.856 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -3.566 3.638 -9.627 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -4.766 4.057 -7.761 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -5.186 5.677 -7.193 1.00 0.00 H new ATOM 505 N SER A 37 0.064 2.599 -11.918 1.00 0.00 N ATOM 506 CA SER A 37 0.638 2.388 -13.236 1.00 0.00 C ATOM 507 C SER A 37 0.996 0.911 -13.420 1.00 0.00 C ATOM 508 O SER A 37 0.317 0.191 -14.150 1.00 0.00 O ATOM 509 CB SER A 37 1.875 3.263 -13.444 1.00 0.00 C ATOM 510 OG SER A 37 2.411 3.126 -14.757 1.00 0.00 O ATOM 0 H SER A 37 0.198 1.826 -11.266 1.00 0.00 H new ATOM 0 HA SER A 37 -0.104 2.672 -13.982 1.00 0.00 H new ATOM 0 HB2 SER A 37 1.615 4.306 -13.266 1.00 0.00 H new ATOM 0 HB3 SER A 37 2.636 2.994 -12.712 1.00 0.00 H new ATOM 0 HG SER A 37 3.198 3.702 -14.851 1.00 0.00 H new ATOM 516 N CYS A 38 2.061 0.505 -12.745 1.00 0.00 N ATOM 517 CA CYS A 38 2.517 -0.872 -12.825 1.00 0.00 C ATOM 518 C CYS A 38 1.461 -1.767 -12.172 1.00 0.00 C ATOM 519 O CYS A 38 1.504 -2.988 -12.312 1.00 0.00 O ATOM 520 CB CYS A 38 3.893 -1.051 -12.180 1.00 0.00 C ATOM 521 SG CYS A 38 4.973 0.362 -12.610 1.00 0.00 S ATOM 0 H CYS A 38 2.621 1.106 -12.140 1.00 0.00 H new ATOM 0 HA CYS A 38 2.638 -1.157 -13.870 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.790 -1.124 -11.097 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.345 -1.982 -12.521 1.00 0.00 H new ATOM 0 HG CYS A 38 6.138 0.202 -12.056 1.00 0.00 H new ATOM 526 N HIS A 39 0.537 -1.124 -11.472 1.00 0.00 N ATOM 527 CA HIS A 39 -0.528 -1.846 -10.798 1.00 0.00 C ATOM 528 C HIS A 39 -1.878 -1.447 -11.397 1.00 0.00 C ATOM 529 O HIS A 39 -2.359 -2.084 -12.332 1.00 0.00 O ATOM 530 CB HIS A 39 -0.462 -1.624 -9.286 1.00 0.00 C ATOM 531 CG HIS A 39 0.770 -2.205 -8.633 1.00 0.00 C ATOM 532 ND1 HIS A 39 1.072 -3.555 -8.671 1.00 0.00 N ATOM 533 CD2 HIS A 39 1.772 -1.606 -7.927 1.00 0.00 C ATOM 534 CE1 HIS A 39 2.207 -3.748 -8.014 1.00 0.00 C ATOM 535 NE2 HIS A 39 2.638 -2.539 -7.554 1.00 0.00 N ATOM 0 H HIS A 39 0.504 -0.111 -11.357 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.402 -2.917 -10.956 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -0.497 -0.553 -9.084 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.347 -2.064 -8.826 1.00 0.00 H new ATOM 0 HD2 HIS A 39 1.847 -0.551 -7.709 1.00 0.00 H new ATOM 0 HE1 HIS A 39 2.703 -4.696 -7.869 1.00 0.00 H new ATOM 0 HE2 HIS A 39 3.487 -2.378 -7.012 1.00 0.00 H new ATOM 543 N GLY A 40 -2.451 -0.393 -10.833 1.00 0.00 N ATOM 544 CA GLY A 40 -3.736 0.098 -11.300 1.00 0.00 C ATOM 545 C GLY A 40 -4.492 0.809 -10.176 1.00 0.00 C ATOM 546 O GLY A 40 -3.881 1.328 -9.243 1.00 0.00 O ATOM 0 H GLY A 40 -2.049 0.134 -10.058 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -3.586 0.784 -12.133 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -4.333 -0.733 -11.675 1.00 0.00 H new ATOM 550 N SER A 41 -5.811 0.810 -10.302 1.00 0.00 N ATOM 551 CA SER A 41 -6.657 1.448 -9.308 1.00 0.00 C ATOM 552 C SER A 41 -7.387 0.387 -8.483 1.00 0.00 C ATOM 553 O SER A 41 -7.717 -0.683 -8.993 1.00 0.00 O ATOM 554 CB SER A 41 -7.664 2.393 -9.967 1.00 0.00 C ATOM 555 OG SER A 41 -8.982 2.209 -9.457 1.00 0.00 O ATOM 0 H SER A 41 -6.314 0.379 -11.077 1.00 0.00 H new ATOM 0 HA SER A 41 -6.022 2.039 -8.648 1.00 0.00 H new ATOM 0 HB2 SER A 41 -7.353 3.425 -9.804 1.00 0.00 H new ATOM 0 HB3 SER A 41 -7.666 2.227 -11.044 1.00 0.00 H new ATOM 0 HG SER A 41 -9.561 2.931 -9.779 1.00 0.00 H new ATOM 561 N LEU A 42 -7.619 0.720 -7.221 1.00 0.00 N ATOM 562 CA LEU A 42 -8.304 -0.192 -6.320 1.00 0.00 C ATOM 563 C LEU A 42 -9.651 -0.588 -6.930 1.00 0.00 C ATOM 564 O LEU A 42 -10.101 -1.721 -6.765 1.00 0.00 O ATOM 565 CB LEU A 42 -8.418 0.420 -4.923 1.00 0.00 C ATOM 566 CG LEU A 42 -7.106 0.877 -4.282 1.00 0.00 C ATOM 567 CD1 LEU A 42 -7.297 2.188 -3.516 1.00 0.00 C ATOM 568 CD2 LEU A 42 -6.515 -0.223 -3.398 1.00 0.00 C ATOM 0 H LEU A 42 -7.345 1.608 -6.801 1.00 0.00 H new ATOM 0 HA LEU A 42 -7.728 -1.109 -6.195 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -9.091 1.276 -4.977 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -8.886 -0.312 -4.264 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.387 1.071 -5.078 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.349 2.490 -3.070 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -7.639 2.963 -4.201 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -8.039 2.045 -2.730 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -5.583 0.128 -2.955 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -7.222 -0.473 -2.607 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -6.319 -1.109 -4.002 1.00 0.00 H new ATOM 580 N ALA A 43 -10.255 0.367 -7.621 1.00 0.00 N ATOM 581 CA ALA A 43 -11.541 0.132 -8.255 1.00 0.00 C ATOM 582 C ALA A 43 -11.356 -0.823 -9.436 1.00 0.00 C ATOM 583 O ALA A 43 -12.331 -1.257 -10.047 1.00 0.00 O ATOM 584 CB ALA A 43 -12.154 1.469 -8.678 1.00 0.00 C ATOM 0 H ALA A 43 -9.878 1.305 -7.756 1.00 0.00 H new ATOM 0 HA ALA A 43 -12.233 -0.338 -7.556 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -13.119 1.293 -9.154 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -12.292 2.100 -7.800 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -11.488 1.968 -9.382 1.00 0.00 H new ATOM 590 N GLU A 44 -10.097 -1.123 -9.721 1.00 0.00 N ATOM 591 CA GLU A 44 -9.771 -2.019 -10.817 1.00 0.00 C ATOM 592 C GLU A 44 -8.999 -3.233 -10.299 1.00 0.00 C ATOM 593 O GLU A 44 -8.241 -3.855 -11.041 1.00 0.00 O ATOM 594 CB GLU A 44 -8.980 -1.289 -11.905 1.00 0.00 C ATOM 595 CG GLU A 44 -9.665 -1.426 -13.266 1.00 0.00 C ATOM 596 CD GLU A 44 -9.342 -2.776 -13.910 1.00 0.00 C ATOM 597 OE1 GLU A 44 -8.180 -3.209 -13.893 1.00 0.00 O ATOM 598 OE2 GLU A 44 -10.350 -3.382 -14.439 1.00 0.00 O ATOM 0 H GLU A 44 -9.291 -0.761 -9.212 1.00 0.00 H new ATOM 0 HA GLU A 44 -10.702 -2.369 -11.263 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -8.886 -0.234 -11.646 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -7.970 -1.695 -11.960 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -10.744 -1.325 -13.146 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -9.341 -0.619 -13.923 1.00 0.00 H new ATOM 606 N MET A 45 -9.219 -3.536 -9.028 1.00 0.00 N ATOM 607 CA MET A 45 -8.553 -4.665 -8.401 1.00 0.00 C ATOM 608 C MET A 45 -9.566 -5.727 -7.969 1.00 0.00 C ATOM 609 O MET A 45 -10.749 -5.629 -8.290 1.00 0.00 O ATOM 610 CB MET A 45 -7.768 -4.181 -7.180 1.00 0.00 C ATOM 611 CG MET A 45 -6.609 -3.274 -7.597 1.00 0.00 C ATOM 612 SD MET A 45 -5.290 -3.377 -6.399 1.00 0.00 S ATOM 613 CE MET A 45 -4.310 -1.970 -6.895 1.00 0.00 C ATOM 0 H MET A 45 -9.849 -3.019 -8.415 1.00 0.00 H new ATOM 0 HA MET A 45 -7.873 -5.112 -9.127 1.00 0.00 H new ATOM 0 HB2 MET A 45 -8.433 -3.641 -6.507 1.00 0.00 H new ATOM 0 HB3 MET A 45 -7.383 -5.038 -6.628 1.00 0.00 H new ATOM 0 HG2 MET A 45 -6.242 -3.568 -8.580 1.00 0.00 H new ATOM 0 HG3 MET A 45 -6.955 -2.244 -7.681 1.00 0.00 H new ATOM 0 HE1 MET A 45 -3.439 -1.886 -6.245 1.00 0.00 H new ATOM 0 HE2 MET A 45 -3.982 -2.100 -7.926 1.00 0.00 H new ATOM 0 HE3 MET A 45 -4.910 -1.063 -6.816 1.00 0.00 H new ATOM 623 N ASP A 46 -9.064 -6.719 -7.247 1.00 0.00 N ATOM 624 CA ASP A 46 -9.909 -7.799 -6.768 1.00 0.00 C ATOM 625 C ASP A 46 -11.138 -7.208 -6.074 1.00 0.00 C ATOM 626 O ASP A 46 -11.278 -5.990 -5.981 1.00 0.00 O ATOM 627 CB ASP A 46 -9.167 -8.671 -5.754 1.00 0.00 C ATOM 628 CG ASP A 46 -7.786 -8.155 -5.346 1.00 0.00 C ATOM 629 OD1 ASP A 46 -7.006 -7.682 -6.186 1.00 0.00 O ATOM 630 OD2 ASP A 46 -7.516 -8.255 -4.088 1.00 0.00 O ATOM 0 H ASP A 46 -8.082 -6.797 -6.982 1.00 0.00 H new ATOM 0 HA ASP A 46 -10.196 -8.408 -7.625 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -9.782 -8.765 -4.859 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -9.056 -9.672 -6.171 1.00 0.00 H new ATOM 636 N ASP A 47 -11.999 -8.100 -5.604 1.00 0.00 N ATOM 637 CA ASP A 47 -13.211 -7.682 -4.921 1.00 0.00 C ATOM 638 C ASP A 47 -12.890 -7.389 -3.455 1.00 0.00 C ATOM 639 O ASP A 47 -13.794 -7.176 -2.648 1.00 0.00 O ATOM 640 CB ASP A 47 -14.273 -8.783 -4.962 1.00 0.00 C ATOM 641 CG ASP A 47 -15.502 -8.528 -4.088 1.00 0.00 C ATOM 642 OD1 ASP A 47 -15.832 -9.328 -3.199 1.00 0.00 O ATOM 643 OD2 ASP A 47 -16.143 -7.441 -4.352 1.00 0.00 O ATOM 0 H ASP A 47 -11.881 -9.110 -5.683 1.00 0.00 H new ATOM 0 HA ASP A 47 -13.593 -6.793 -5.424 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -14.600 -8.913 -5.994 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -13.814 -9.722 -4.652 1.00 0.00 H new ATOM 649 N ASN A 48 -11.600 -7.386 -3.154 1.00 0.00 N ATOM 650 CA ASN A 48 -11.148 -7.122 -1.798 1.00 0.00 C ATOM 651 C ASN A 48 -10.622 -5.688 -1.711 1.00 0.00 C ATOM 652 O ASN A 48 -10.710 -5.053 -0.661 1.00 0.00 O ATOM 653 CB ASN A 48 -10.012 -8.068 -1.402 1.00 0.00 C ATOM 654 CG ASN A 48 -10.367 -9.519 -1.731 1.00 0.00 C ATOM 655 OD1 ASN A 48 -11.458 -9.832 -2.179 1.00 0.00 O ATOM 656 ND2 ASN A 48 -9.388 -10.384 -1.484 1.00 0.00 N ATOM 0 H ASN A 48 -10.853 -7.562 -3.826 1.00 0.00 H new ATOM 0 HA ASN A 48 -11.993 -7.272 -1.125 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -9.099 -7.785 -1.926 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -9.809 -7.972 -0.335 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -9.526 -11.377 -1.670 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -8.499 -10.054 -1.109 1.00 0.00 H new ATOM 663 N HIS A 49 -10.085 -5.220 -2.828 1.00 0.00 N ATOM 664 CA HIS A 49 -9.545 -3.873 -2.891 1.00 0.00 C ATOM 665 C HIS A 49 -10.650 -2.894 -3.295 1.00 0.00 C ATOM 666 O HIS A 49 -10.676 -1.756 -2.829 1.00 0.00 O ATOM 667 CB HIS A 49 -8.334 -3.816 -3.825 1.00 0.00 C ATOM 668 CG HIS A 49 -7.080 -4.421 -3.240 1.00 0.00 C ATOM 669 ND1 HIS A 49 -6.848 -5.785 -3.211 1.00 0.00 N ATOM 670 CD2 HIS A 49 -5.991 -3.834 -2.665 1.00 0.00 C ATOM 671 CE1 HIS A 49 -5.672 -5.998 -2.641 1.00 0.00 C ATOM 672 NE2 HIS A 49 -5.142 -4.787 -2.303 1.00 0.00 N ATOM 0 H HIS A 49 -10.012 -5.750 -3.697 1.00 0.00 H new ATOM 0 HA HIS A 49 -9.186 -3.576 -1.906 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -8.578 -4.335 -4.752 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -8.137 -2.776 -4.085 1.00 0.00 H new ATOM 0 HD1 HIS A 49 -7.477 -6.505 -3.568 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -5.845 -2.773 -2.528 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -5.213 -6.961 -2.473 1.00 0.00 H new ATOM 680 N LYS A 50 -11.535 -3.374 -4.156 1.00 0.00 N ATOM 681 CA LYS A 50 -12.640 -2.556 -4.627 1.00 0.00 C ATOM 682 C LYS A 50 -13.403 -1.995 -3.425 1.00 0.00 C ATOM 683 O LYS A 50 -13.506 -0.788 -3.224 1.00 0.00 O ATOM 684 CB LYS A 50 -13.518 -3.349 -5.597 1.00 0.00 C ATOM 685 CG LYS A 50 -14.963 -2.847 -5.564 1.00 0.00 C ATOM 686 CD LYS A 50 -15.592 -2.895 -6.958 1.00 0.00 C ATOM 687 CE LYS A 50 -15.059 -4.085 -7.759 1.00 0.00 C ATOM 688 NZ LYS A 50 -16.075 -4.556 -8.726 1.00 0.00 N ATOM 0 H LYS A 50 -11.510 -4.319 -4.540 1.00 0.00 H new ATOM 0 HA LYS A 50 -12.267 -1.703 -5.195 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -13.121 -3.260 -6.608 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -13.491 -4.407 -5.336 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -15.548 -3.457 -4.876 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -14.988 -1.825 -5.185 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -16.676 -2.968 -6.870 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -15.377 -1.968 -7.490 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -14.151 -3.797 -8.288 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -14.790 -4.895 -7.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -15.697 -5.364 -9.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -16.931 -4.850 -8.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -16.312 -3.786 -9.383 1.00 0.00 H new ATOM 701 N PRO A 51 -13.941 -2.914 -2.620 1.00 0.00 N ATOM 702 CA PRO A 51 -14.701 -2.609 -1.427 1.00 0.00 C ATOM 703 C PRO A 51 -14.244 -1.273 -0.858 1.00 0.00 C ATOM 704 O PRO A 51 -15.091 -0.474 -0.463 1.00 0.00 O ATOM 705 CB PRO A 51 -14.391 -3.751 -0.462 1.00 0.00 C ATOM 706 CG PRO A 51 -14.299 -4.965 -1.511 1.00 0.00 C ATOM 707 CD PRO A 51 -13.839 -4.343 -2.827 1.00 0.00 C ATOM 0 HA PRO A 51 -15.771 -2.525 -1.616 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -13.460 -3.597 0.084 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -15.176 -3.897 0.280 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -13.595 -5.724 -1.170 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -15.265 -5.456 -1.627 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -12.817 -4.635 -3.066 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -14.466 -4.668 -3.658 1.00 0.00 H new ATOM 715 N HIS A 52 -12.936 -1.059 -0.825 1.00 0.00 N ATOM 716 CA HIS A 52 -12.395 0.183 -0.299 1.00 0.00 C ATOM 717 C HIS A 52 -12.440 1.262 -1.382 1.00 0.00 C ATOM 718 O HIS A 52 -13.094 2.290 -1.213 1.00 0.00 O ATOM 719 CB HIS A 52 -10.989 -0.033 0.264 1.00 0.00 C ATOM 720 CG HIS A 52 -10.940 -0.962 1.454 1.00 0.00 C ATOM 721 ND1 HIS A 52 -10.276 -2.176 1.431 1.00 0.00 N ATOM 722 CD2 HIS A 52 -11.478 -0.841 2.702 1.00 0.00 C ATOM 723 CE1 HIS A 52 -10.415 -2.752 2.615 1.00 0.00 C ATOM 724 NE2 HIS A 52 -11.161 -1.924 3.402 1.00 0.00 N ATOM 0 H HIS A 52 -12.236 -1.724 -1.154 1.00 0.00 H new ATOM 0 HA HIS A 52 -13.009 0.527 0.534 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -10.351 -0.434 -0.524 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -10.572 0.932 0.552 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -9.766 -2.562 0.636 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -12.062 -0.006 3.060 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -10.009 -3.709 2.907 1.00 0.00 H new ATOM 732 N ASP A 53 -11.736 0.991 -2.472 1.00 0.00 N ATOM 733 CA ASP A 53 -11.688 1.926 -3.583 1.00 0.00 C ATOM 734 C ASP A 53 -12.084 3.319 -3.089 1.00 0.00 C ATOM 735 O ASP A 53 -13.258 3.684 -3.125 1.00 0.00 O ATOM 736 CB ASP A 53 -12.666 1.520 -4.687 1.00 0.00 C ATOM 737 CG ASP A 53 -13.011 2.628 -5.685 1.00 0.00 C ATOM 738 OD1 ASP A 53 -12.157 3.450 -6.047 1.00 0.00 O ATOM 739 OD2 ASP A 53 -14.233 2.627 -6.099 1.00 0.00 O ATOM 0 H ASP A 53 -11.195 0.137 -2.609 1.00 0.00 H new ATOM 0 HA ASP A 53 -10.673 1.924 -3.982 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -12.243 0.677 -5.234 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -13.588 1.169 -4.224 1.00 0.00 H new ATOM 745 N GLY A 54 -11.081 4.060 -2.640 1.00 0.00 N ATOM 746 CA GLY A 54 -11.310 5.405 -2.140 1.00 0.00 C ATOM 747 C GLY A 54 -11.703 5.380 -0.661 1.00 0.00 C ATOM 748 O GLY A 54 -12.824 5.743 -0.307 1.00 0.00 O ATOM 0 H GLY A 54 -10.108 3.754 -2.612 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -10.409 6.004 -2.271 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -12.098 5.884 -2.721 1.00 0.00 H new ATOM 752 N LEU A 55 -10.759 4.949 0.162 1.00 0.00 N ATOM 753 CA LEU A 55 -10.992 4.872 1.594 1.00 0.00 C ATOM 754 C LEU A 55 -9.659 5.006 2.332 1.00 0.00 C ATOM 755 O LEU A 55 -9.556 5.752 3.305 1.00 0.00 O ATOM 756 CB LEU A 55 -11.763 3.598 1.944 1.00 0.00 C ATOM 757 CG LEU A 55 -13.276 3.755 2.116 1.00 0.00 C ATOM 758 CD1 LEU A 55 -13.900 2.472 2.668 1.00 0.00 C ATOM 759 CD2 LEU A 55 -13.605 4.972 2.982 1.00 0.00 C ATOM 0 H LEU A 55 -9.831 4.649 -0.136 1.00 0.00 H new ATOM 0 HA LEU A 55 -11.622 5.699 1.922 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -11.581 2.861 1.162 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -11.353 3.191 2.868 1.00 0.00 H new ATOM 0 HG LEU A 55 -13.716 3.930 1.134 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -14.975 2.610 2.781 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -13.710 1.649 1.979 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -13.460 2.242 3.638 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -14.686 5.061 3.089 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -13.152 4.852 3.966 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -13.212 5.872 2.509 1.00 0.00 H new ATOM 771 N LEU A 56 -8.671 4.273 1.840 1.00 0.00 N ATOM 772 CA LEU A 56 -7.348 4.301 2.440 1.00 0.00 C ATOM 773 C LEU A 56 -6.294 4.090 1.352 1.00 0.00 C ATOM 774 O LEU A 56 -6.573 3.478 0.322 1.00 0.00 O ATOM 775 CB LEU A 56 -7.258 3.291 3.586 1.00 0.00 C ATOM 776 CG LEU A 56 -8.257 2.133 3.539 1.00 0.00 C ATOM 777 CD1 LEU A 56 -8.289 1.493 2.150 1.00 0.00 C ATOM 778 CD2 LEU A 56 -7.960 1.108 4.636 1.00 0.00 C ATOM 0 H LEU A 56 -8.760 3.656 1.033 1.00 0.00 H new ATOM 0 HA LEU A 56 -7.154 5.276 2.888 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -6.250 2.875 3.599 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -7.395 3.825 4.526 1.00 0.00 H new ATOM 0 HG LEU A 56 -9.253 2.532 3.732 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -9.007 0.673 2.144 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -8.584 2.239 1.412 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -7.299 1.110 1.903 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -8.684 0.295 4.580 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -6.955 0.708 4.498 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -8.029 1.589 5.612 1.00 0.00 H new ATOM 790 N MET A 57 -5.104 4.611 1.616 1.00 0.00 N ATOM 791 CA MET A 57 -4.007 4.487 0.671 1.00 0.00 C ATOM 792 C MET A 57 -3.394 3.086 0.723 1.00 0.00 C ATOM 793 O MET A 57 -3.629 2.336 1.669 1.00 0.00 O ATOM 794 CB MET A 57 -2.933 5.527 0.998 1.00 0.00 C ATOM 795 CG MET A 57 -2.577 6.355 -0.238 1.00 0.00 C ATOM 796 SD MET A 57 -2.385 8.071 0.211 1.00 0.00 S ATOM 797 CE MET A 57 -3.852 8.755 -0.544 1.00 0.00 C ATOM 0 H MET A 57 -4.876 5.120 2.470 1.00 0.00 H new ATOM 0 HA MET A 57 -4.396 4.656 -0.333 1.00 0.00 H new ATOM 0 HB2 MET A 57 -3.288 6.185 1.791 1.00 0.00 H new ATOM 0 HB3 MET A 57 -2.041 5.027 1.375 1.00 0.00 H new ATOM 0 HG2 MET A 57 -1.654 5.982 -0.683 1.00 0.00 H new ATOM 0 HG3 MET A 57 -3.358 6.253 -0.991 1.00 0.00 H new ATOM 0 HE1 MET A 57 -3.811 9.843 -0.499 1.00 0.00 H new ATOM 0 HE2 MET A 57 -3.907 8.437 -1.585 1.00 0.00 H new ATOM 0 HE3 MET A 57 -4.734 8.403 -0.010 1.00 0.00 H new ATOM 807 N CYS A 58 -2.621 2.775 -0.308 1.00 0.00 N ATOM 808 CA CYS A 58 -1.973 1.478 -0.392 1.00 0.00 C ATOM 809 C CYS A 58 -1.106 1.292 0.854 1.00 0.00 C ATOM 810 O CYS A 58 -1.426 0.481 1.722 1.00 0.00 O ATOM 811 CB CYS A 58 -1.160 1.334 -1.680 1.00 0.00 C ATOM 812 SG CYS A 58 -2.016 1.898 -3.196 1.00 0.00 S ATOM 0 H CYS A 58 -2.429 3.399 -1.092 1.00 0.00 H new ATOM 0 HA CYS A 58 -2.729 0.693 -0.428 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -0.233 1.897 -1.573 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -0.884 0.287 -1.804 1.00 0.00 H new ATOM 0 HG CYS A 58 -1.450 1.365 -4.238 1.00 0.00 H new ATOM 817 N ALA A 59 -0.025 2.057 0.904 1.00 0.00 N ATOM 818 CA ALA A 59 0.891 1.987 2.030 1.00 0.00 C ATOM 819 C ALA A 59 0.089 1.860 3.327 1.00 0.00 C ATOM 820 O ALA A 59 0.331 0.955 4.124 1.00 0.00 O ATOM 821 CB ALA A 59 1.801 3.216 2.025 1.00 0.00 C ATOM 0 H ALA A 59 0.237 2.729 0.182 1.00 0.00 H new ATOM 0 HA ALA A 59 1.531 1.108 1.951 1.00 0.00 H new ATOM 0 HB1 ALA A 59 2.488 3.163 2.870 1.00 0.00 H new ATOM 0 HB2 ALA A 59 2.370 3.244 1.096 1.00 0.00 H new ATOM 0 HB3 ALA A 59 1.195 4.118 2.106 1.00 0.00 H new ATOM 827 N ASP A 60 -0.849 2.780 3.498 1.00 0.00 N ATOM 828 CA ASP A 60 -1.688 2.782 4.684 1.00 0.00 C ATOM 829 C ASP A 60 -2.005 1.339 5.082 1.00 0.00 C ATOM 830 O ASP A 60 -2.170 1.039 6.263 1.00 0.00 O ATOM 831 CB ASP A 60 -3.012 3.502 4.421 1.00 0.00 C ATOM 832 CG ASP A 60 -2.877 4.920 3.862 1.00 0.00 C ATOM 833 OD1 ASP A 60 -1.773 5.370 3.523 1.00 0.00 O ATOM 834 OD2 ASP A 60 -3.982 5.580 3.779 1.00 0.00 O ATOM 0 H ASP A 60 -1.046 3.529 2.835 1.00 0.00 H new ATOM 0 HA ASP A 60 -1.148 3.299 5.478 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -3.600 2.907 3.722 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -3.575 3.547 5.353 1.00 0.00 H new ATOM 840 N CYS A 61 -2.081 0.484 4.073 1.00 0.00 N ATOM 841 CA CYS A 61 -2.376 -0.920 4.302 1.00 0.00 C ATOM 842 C CYS A 61 -1.097 -1.725 4.062 1.00 0.00 C ATOM 843 O CYS A 61 -0.761 -2.612 4.846 1.00 0.00 O ATOM 844 CB CYS A 61 -3.530 -1.407 3.424 1.00 0.00 C ATOM 845 SG CYS A 61 -4.982 -1.808 4.464 1.00 0.00 S ATOM 0 H CYS A 61 -1.943 0.737 3.094 1.00 0.00 H new ATOM 0 HA CYS A 61 -2.706 -1.061 5.331 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -3.794 -0.639 2.697 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -3.222 -2.287 2.860 1.00 0.00 H new ATOM 0 HG CYS A 61 -5.957 -2.218 3.708 1.00 0.00 H new ATOM 850 N HIS A 62 -0.419 -1.387 2.975 1.00 0.00 N ATOM 851 CA HIS A 62 0.816 -2.067 2.622 1.00 0.00 C ATOM 852 C HIS A 62 2.011 -1.262 3.135 1.00 0.00 C ATOM 853 O HIS A 62 2.936 -0.967 2.380 1.00 0.00 O ATOM 854 CB HIS A 62 0.880 -2.329 1.115 1.00 0.00 C ATOM 855 CG HIS A 62 -0.185 -3.272 0.610 1.00 0.00 C ATOM 856 ND1 HIS A 62 -0.330 -4.564 1.086 1.00 0.00 N ATOM 857 CD2 HIS A 62 -1.156 -3.098 -0.332 1.00 0.00 C ATOM 858 CE1 HIS A 62 -1.344 -5.132 0.450 1.00 0.00 C ATOM 859 NE2 HIS A 62 -1.854 -4.222 -0.428 1.00 0.00 N ATOM 0 H HIS A 62 -0.701 -0.651 2.327 1.00 0.00 H new ATOM 0 HA HIS A 62 0.848 -3.044 3.104 1.00 0.00 H new ATOM 0 HB2 HIS A 62 0.790 -1.379 0.587 1.00 0.00 H new ATOM 0 HB3 HIS A 62 1.860 -2.739 0.869 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -1.328 -2.198 -0.903 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -1.704 -6.139 0.601 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -2.643 -4.380 -1.055 1.00 0.00 H new ATOM 867 N ALA A 63 1.952 -0.927 4.416 1.00 0.00 N ATOM 868 CA ALA A 63 3.018 -0.161 5.039 1.00 0.00 C ATOM 869 C ALA A 63 4.367 -0.639 4.498 1.00 0.00 C ATOM 870 O ALA A 63 4.938 -1.628 4.951 1.00 0.00 O ATOM 871 CB ALA A 63 2.920 -0.293 6.560 1.00 0.00 C ATOM 0 H ALA A 63 1.183 -1.172 5.039 1.00 0.00 H new ATOM 0 HA ALA A 63 2.922 0.897 4.797 1.00 0.00 H new ATOM 0 HB1 ALA A 63 3.720 0.282 7.027 1.00 0.00 H new ATOM 0 HB2 ALA A 63 1.956 0.087 6.897 1.00 0.00 H new ATOM 0 HB3 ALA A 63 3.015 -1.342 6.841 1.00 0.00 H new ATOM 877 N PRO A 64 4.869 0.097 3.504 1.00 0.00 N ATOM 878 CA PRO A 64 6.130 -0.171 2.846 1.00 0.00 C ATOM 879 C PRO A 64 7.266 -0.047 3.851 1.00 0.00 C ATOM 880 O PRO A 64 8.023 -1.003 4.013 1.00 0.00 O ATOM 881 CB PRO A 64 6.240 0.897 1.760 1.00 0.00 C ATOM 882 CG PRO A 64 4.776 1.382 1.528 1.00 0.00 C ATOM 883 CD PRO A 64 4.224 1.266 2.946 1.00 0.00 C ATOM 0 HA PRO A 64 6.185 -1.175 2.426 1.00 0.00 H new ATOM 0 HB2 PRO A 64 6.883 1.718 2.076 1.00 0.00 H new ATOM 0 HB3 PRO A 64 6.671 0.489 0.846 1.00 0.00 H new ATOM 0 HG2 PRO A 64 4.732 2.402 1.147 1.00 0.00 H new ATOM 0 HG3 PRO A 64 4.237 0.753 0.819 1.00 0.00 H new ATOM 0 HD2 PRO A 64 4.448 2.158 3.531 1.00 0.00 H new ATOM 0 HD3 PRO A 64 3.140 1.153 2.940 1.00 0.00 H new ATOM 891 N HIS A 65 7.366 1.106 4.495 1.00 0.00 N ATOM 892 CA HIS A 65 8.416 1.328 5.474 1.00 0.00 C ATOM 893 C HIS A 65 8.035 0.660 6.797 1.00 0.00 C ATOM 894 O HIS A 65 7.909 1.330 7.821 1.00 0.00 O ATOM 895 CB HIS A 65 8.709 2.822 5.627 1.00 0.00 C ATOM 896 CG HIS A 65 9.369 3.446 4.420 1.00 0.00 C ATOM 897 ND1 HIS A 65 10.554 2.972 3.885 1.00 0.00 N ATOM 898 CD2 HIS A 65 8.996 4.508 3.650 1.00 0.00 C ATOM 899 CE1 HIS A 65 10.871 3.724 2.841 1.00 0.00 C ATOM 900 NE2 HIS A 65 9.905 4.675 2.698 1.00 0.00 N ATOM 0 H HIS A 65 6.737 1.897 4.358 1.00 0.00 H new ATOM 0 HA HIS A 65 9.342 0.869 5.129 1.00 0.00 H new ATOM 0 HB2 HIS A 65 7.775 3.346 5.829 1.00 0.00 H new ATOM 0 HB3 HIS A 65 9.351 2.969 6.496 1.00 0.00 H new ATOM 0 HD1 HIS A 65 11.092 2.179 4.235 1.00 0.00 H new ATOM 0 HD2 HIS A 65 8.111 5.111 3.791 1.00 0.00 H new ATOM 0 HE1 HIS A 65 11.742 3.604 2.214 1.00 0.00 H new ATOM 908 N GLU A 66 7.863 -0.652 6.732 1.00 0.00 N ATOM 909 CA GLU A 66 7.498 -1.418 7.911 1.00 0.00 C ATOM 910 C GLU A 66 7.172 -2.862 7.526 1.00 0.00 C ATOM 911 O GLU A 66 7.746 -3.800 8.077 1.00 0.00 O ATOM 912 CB GLU A 66 6.325 -0.768 8.647 1.00 0.00 C ATOM 913 CG GLU A 66 6.676 -0.500 10.111 1.00 0.00 C ATOM 914 CD GLU A 66 6.123 0.851 10.570 1.00 0.00 C ATOM 915 OE1 GLU A 66 5.091 1.306 10.054 1.00 0.00 O ATOM 916 OE2 GLU A 66 6.804 1.433 11.498 1.00 0.00 O ATOM 0 H GLU A 66 7.970 -1.204 5.881 1.00 0.00 H new ATOM 0 HA GLU A 66 8.350 -1.428 8.591 1.00 0.00 H new ATOM 0 HB2 GLU A 66 6.057 0.168 8.157 1.00 0.00 H new ATOM 0 HB3 GLU A 66 5.452 -1.418 8.592 1.00 0.00 H new ATOM 0 HG2 GLU A 66 6.270 -1.295 10.737 1.00 0.00 H new ATOM 0 HG3 GLU A 66 7.758 -0.516 10.238 1.00 0.00 H new ATOM 924 N ALA A 67 6.251 -2.996 6.583 1.00 0.00 N ATOM 925 CA ALA A 67 5.841 -4.310 6.118 1.00 0.00 C ATOM 926 C ALA A 67 7.003 -4.966 5.368 1.00 0.00 C ATOM 927 O ALA A 67 8.016 -4.322 5.101 1.00 0.00 O ATOM 928 CB ALA A 67 4.588 -4.177 5.251 1.00 0.00 C ATOM 0 H ALA A 67 5.777 -2.216 6.128 1.00 0.00 H new ATOM 0 HA ALA A 67 5.587 -4.953 6.960 1.00 0.00 H new ATOM 0 HB1 ALA A 67 4.281 -5.163 4.902 1.00 0.00 H new ATOM 0 HB2 ALA A 67 3.784 -3.733 5.839 1.00 0.00 H new ATOM 0 HB3 ALA A 67 4.805 -3.540 4.393 1.00 0.00 H new ATOM 934 N LYS A 68 6.816 -6.238 5.050 1.00 0.00 N ATOM 935 CA LYS A 68 7.836 -6.988 4.336 1.00 0.00 C ATOM 936 C LYS A 68 7.174 -7.819 3.234 1.00 0.00 C ATOM 937 O LYS A 68 6.146 -8.454 3.464 1.00 0.00 O ATOM 938 CB LYS A 68 8.673 -7.817 5.312 1.00 0.00 C ATOM 939 CG LYS A 68 7.847 -8.228 6.532 1.00 0.00 C ATOM 940 CD LYS A 68 8.341 -9.556 7.107 1.00 0.00 C ATOM 941 CE LYS A 68 7.185 -10.544 7.278 1.00 0.00 C ATOM 942 NZ LYS A 68 7.241 -11.592 6.234 1.00 0.00 N ATOM 0 H LYS A 68 5.974 -6.769 5.273 1.00 0.00 H new ATOM 0 HA LYS A 68 8.536 -6.310 3.848 1.00 0.00 H new ATOM 0 HB2 LYS A 68 9.051 -8.707 4.808 1.00 0.00 H new ATOM 0 HB3 LYS A 68 9.540 -7.240 5.633 1.00 0.00 H new ATOM 0 HG2 LYS A 68 7.908 -7.452 7.295 1.00 0.00 H new ATOM 0 HG3 LYS A 68 6.797 -8.317 6.252 1.00 0.00 H new ATOM 0 HD2 LYS A 68 9.095 -9.984 6.447 1.00 0.00 H new ATOM 0 HD3 LYS A 68 8.822 -9.383 8.070 1.00 0.00 H new ATOM 0 HE2 LYS A 68 7.234 -11.003 8.265 1.00 0.00 H new ATOM 0 HE3 LYS A 68 6.234 -10.014 7.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 6.450 -12.254 6.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 7.172 -11.151 5.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 8.141 -12.108 6.308 1.00 0.00 H new ATOM 955 N VAL A 69 7.791 -7.787 2.062 1.00 0.00 N ATOM 956 CA VAL A 69 7.274 -8.529 0.924 1.00 0.00 C ATOM 957 C VAL A 69 6.700 -9.861 1.408 1.00 0.00 C ATOM 958 O VAL A 69 7.354 -10.590 2.152 1.00 0.00 O ATOM 959 CB VAL A 69 8.369 -8.698 -0.131 1.00 0.00 C ATOM 960 CG1 VAL A 69 8.177 -9.996 -0.917 1.00 0.00 C ATOM 961 CG2 VAL A 69 8.417 -7.491 -1.069 1.00 0.00 C ATOM 0 H VAL A 69 8.644 -7.259 1.876 1.00 0.00 H new ATOM 0 HA VAL A 69 6.463 -7.980 0.446 1.00 0.00 H new ATOM 0 HB VAL A 69 9.326 -8.758 0.386 1.00 0.00 H new ATOM 0 HG11 VAL A 69 8.968 -10.092 -1.660 1.00 0.00 H new ATOM 0 HG12 VAL A 69 8.216 -10.844 -0.234 1.00 0.00 H new ATOM 0 HG13 VAL A 69 7.209 -9.978 -1.418 1.00 0.00 H new ATOM 0 HG21 VAL A 69 9.204 -7.637 -1.809 1.00 0.00 H new ATOM 0 HG22 VAL A 69 7.457 -7.385 -1.575 1.00 0.00 H new ATOM 0 HG23 VAL A 69 8.624 -6.590 -0.492 1.00 0.00 H new ATOM 971 N GLY A 70 5.481 -10.139 0.968 1.00 0.00 N ATOM 972 CA GLY A 70 4.811 -11.371 1.347 1.00 0.00 C ATOM 973 C GLY A 70 4.121 -11.225 2.705 1.00 0.00 C ATOM 974 O GLY A 70 4.111 -12.160 3.504 1.00 0.00 O ATOM 0 H GLY A 70 4.940 -9.532 0.352 1.00 0.00 H new ATOM 0 HA2 GLY A 70 4.075 -11.637 0.588 1.00 0.00 H new ATOM 0 HA3 GLY A 70 5.535 -12.185 1.389 1.00 0.00 H new ATOM 978 N GLU A 71 3.562 -10.044 2.924 1.00 0.00 N ATOM 979 CA GLU A 71 2.872 -9.763 4.171 1.00 0.00 C ATOM 980 C GLU A 71 1.399 -9.447 3.903 1.00 0.00 C ATOM 981 O GLU A 71 1.083 -8.629 3.041 1.00 0.00 O ATOM 982 CB GLU A 71 3.549 -8.618 4.927 1.00 0.00 C ATOM 983 CG GLU A 71 2.909 -8.415 6.302 1.00 0.00 C ATOM 984 CD GLU A 71 3.921 -8.671 7.421 1.00 0.00 C ATOM 985 OE1 GLU A 71 4.896 -7.918 7.559 1.00 0.00 O ATOM 986 OE2 GLU A 71 3.665 -9.694 8.163 1.00 0.00 O ATOM 0 H GLU A 71 3.573 -9.271 2.259 1.00 0.00 H new ATOM 0 HA GLU A 71 2.925 -10.651 4.800 1.00 0.00 H new ATOM 0 HB2 GLU A 71 4.611 -8.833 5.044 1.00 0.00 H new ATOM 0 HB3 GLU A 71 3.472 -7.699 4.347 1.00 0.00 H new ATOM 0 HG2 GLU A 71 2.523 -7.399 6.381 1.00 0.00 H new ATOM 0 HG3 GLU A 71 2.059 -9.088 6.414 1.00 0.00 H new ATOM 994 N LYS A 72 0.537 -10.111 4.659 1.00 0.00 N ATOM 995 CA LYS A 72 -0.895 -9.912 4.514 1.00 0.00 C ATOM 996 C LYS A 72 -1.423 -9.139 5.725 1.00 0.00 C ATOM 997 O LYS A 72 -1.563 -9.668 6.825 1.00 0.00 O ATOM 998 CB LYS A 72 -1.602 -11.248 4.281 1.00 0.00 C ATOM 999 CG LYS A 72 -2.602 -11.542 5.402 1.00 0.00 C ATOM 1000 CD LYS A 72 -3.480 -12.745 5.051 1.00 0.00 C ATOM 1001 CE LYS A 72 -3.054 -13.984 5.841 1.00 0.00 C ATOM 1002 NZ LYS A 72 -3.932 -15.131 5.519 1.00 0.00 N ATOM 0 H LYS A 72 0.803 -10.788 5.374 1.00 0.00 H new ATOM 0 HA LYS A 72 -1.108 -9.308 3.632 1.00 0.00 H new ATOM 0 HB2 LYS A 72 -2.121 -11.227 3.322 1.00 0.00 H new ATOM 0 HB3 LYS A 72 -0.865 -12.049 4.227 1.00 0.00 H new ATOM 0 HG2 LYS A 72 -2.066 -11.737 6.331 1.00 0.00 H new ATOM 0 HG3 LYS A 72 -3.229 -10.667 5.574 1.00 0.00 H new ATOM 0 HD2 LYS A 72 -4.523 -12.513 5.266 1.00 0.00 H new ATOM 0 HD3 LYS A 72 -3.412 -12.950 3.983 1.00 0.00 H new ATOM 0 HE2 LYS A 72 -2.019 -14.234 5.607 1.00 0.00 H new ATOM 0 HE3 LYS A 72 -3.097 -13.774 6.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 -3.629 -15.964 6.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 -4.915 -14.895 5.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 -3.870 -15.341 4.502 1.00 0.00 H new ATOM 1015 N PRO A 73 -1.717 -7.858 5.492 1.00 0.00 N ATOM 1016 CA PRO A 73 -2.230 -6.945 6.490 1.00 0.00 C ATOM 1017 C PRO A 73 -3.377 -7.604 7.243 1.00 0.00 C ATOM 1018 O PRO A 73 -4.004 -8.510 6.696 1.00 0.00 O ATOM 1019 CB PRO A 73 -2.719 -5.734 5.698 1.00 0.00 C ATOM 1020 CG PRO A 73 -1.719 -5.715 4.506 1.00 0.00 C ATOM 1021 CD PRO A 73 -1.564 -7.205 4.210 1.00 0.00 C ATOM 0 HA PRO A 73 -1.483 -6.663 7.232 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -3.750 -5.851 5.366 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -2.675 -4.816 6.284 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -2.112 -5.166 3.650 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -0.770 -5.250 4.774 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -2.317 -7.547 3.500 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -0.590 -7.421 3.770 1.00 0.00 H new ATOM 1029 N THR A 74 -3.627 -7.148 8.462 1.00 0.00 N ATOM 1030 CA THR A 74 -4.699 -7.710 9.266 1.00 0.00 C ATOM 1031 C THR A 74 -5.856 -6.715 9.383 1.00 0.00 C ATOM 1032 O THR A 74 -5.644 -5.547 9.707 1.00 0.00 O ATOM 1033 CB THR A 74 -4.112 -8.121 10.617 1.00 0.00 C ATOM 1034 OG1 THR A 74 -3.352 -6.986 11.025 1.00 0.00 O ATOM 1035 CG2 THR A 74 -3.073 -9.237 10.489 1.00 0.00 C ATOM 0 H THR A 74 -3.106 -6.396 8.912 1.00 0.00 H new ATOM 0 HA THR A 74 -5.122 -8.598 8.796 1.00 0.00 H new ATOM 0 HB THR A 74 -4.916 -8.447 11.278 1.00 0.00 H new ATOM 0 HG1 THR A 74 -3.942 -6.338 11.465 1.00 0.00 H new ATOM 0 HG21 THR A 74 -2.688 -9.491 11.477 1.00 0.00 H new ATOM 0 HG22 THR A 74 -3.537 -10.117 10.043 1.00 0.00 H new ATOM 0 HG23 THR A 74 -2.253 -8.899 9.856 1.00 0.00 H new ATOM 1043 N CYS A 75 -7.053 -7.213 9.113 1.00 0.00 N ATOM 1044 CA CYS A 75 -8.243 -6.382 9.184 1.00 0.00 C ATOM 1045 C CYS A 75 -8.486 -6.016 10.650 1.00 0.00 C ATOM 1046 O CYS A 75 -8.827 -4.875 10.960 1.00 0.00 O ATOM 1047 CB CYS A 75 -9.456 -7.076 8.561 1.00 0.00 C ATOM 1048 SG CYS A 75 -9.076 -8.136 7.118 1.00 0.00 S ATOM 0 H CYS A 75 -7.225 -8.182 8.845 1.00 0.00 H new ATOM 0 HA CYS A 75 -8.090 -5.472 8.603 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -9.940 -7.685 9.324 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -10.175 -6.316 8.256 1.00 0.00 H new ATOM 0 HG CYS A 75 -8.265 -9.086 7.479 1.00 0.00 H new ATOM 1053 N ASP A 76 -8.301 -7.004 11.512 1.00 0.00 N ATOM 1054 CA ASP A 76 -8.495 -6.800 12.938 1.00 0.00 C ATOM 1055 C ASP A 76 -7.889 -5.455 13.344 1.00 0.00 C ATOM 1056 O ASP A 76 -8.328 -4.840 14.314 1.00 0.00 O ATOM 1057 CB ASP A 76 -7.803 -7.896 13.751 1.00 0.00 C ATOM 1058 CG ASP A 76 -7.761 -7.652 15.261 1.00 0.00 C ATOM 1059 OD1 ASP A 76 -8.620 -6.953 15.819 1.00 0.00 O ATOM 1060 OD2 ASP A 76 -6.781 -8.221 15.878 1.00 0.00 O ATOM 0 H ASP A 76 -8.019 -7.949 11.251 1.00 0.00 H new ATOM 0 HA ASP A 76 -9.566 -6.824 13.139 1.00 0.00 H new ATOM 0 HB2 ASP A 76 -8.312 -8.842 13.565 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -6.781 -8.007 13.387 1.00 0.00 H new ATOM 1066 N THR A 77 -6.889 -5.039 12.580 1.00 0.00 N ATOM 1067 CA THR A 77 -6.218 -3.778 12.848 1.00 0.00 C ATOM 1068 C THR A 77 -7.204 -2.614 12.732 1.00 0.00 C ATOM 1069 O THR A 77 -7.206 -1.712 13.569 1.00 0.00 O ATOM 1070 CB THR A 77 -5.028 -3.664 11.893 1.00 0.00 C ATOM 1071 OG1 THR A 77 -4.181 -4.748 12.263 1.00 0.00 O ATOM 1072 CG2 THR A 77 -4.180 -2.419 12.162 1.00 0.00 C ATOM 0 H THR A 77 -6.528 -5.552 11.776 1.00 0.00 H new ATOM 0 HA THR A 77 -5.839 -3.741 13.869 1.00 0.00 H new ATOM 0 HB THR A 77 -5.388 -3.643 10.864 1.00 0.00 H new ATOM 0 HG1 THR A 77 -3.292 -4.617 11.871 1.00 0.00 H new ATOM 0 HG21 THR A 77 -3.349 -2.386 11.457 1.00 0.00 H new ATOM 0 HG22 THR A 77 -4.795 -1.527 12.041 1.00 0.00 H new ATOM 0 HG23 THR A 77 -3.791 -2.456 13.180 1.00 0.00 H new ATOM 1080 N CYS A 78 -8.019 -2.672 11.689 1.00 0.00 N ATOM 1081 CA CYS A 78 -9.007 -1.633 11.453 1.00 0.00 C ATOM 1082 C CYS A 78 -10.388 -2.198 11.795 1.00 0.00 C ATOM 1083 O CYS A 78 -11.129 -1.605 12.578 1.00 0.00 O ATOM 1084 CB CYS A 78 -8.945 -1.108 10.018 1.00 0.00 C ATOM 1085 SG CYS A 78 -7.654 0.182 9.879 1.00 0.00 S ATOM 0 H CYS A 78 -8.015 -3.422 10.998 1.00 0.00 H new ATOM 0 HA CYS A 78 -8.797 -0.776 12.092 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -8.728 -1.927 9.332 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -9.913 -0.698 9.730 1.00 0.00 H new ATOM 0 HG CYS A 78 -7.608 0.620 8.656 1.00 0.00 H new ATOM 1090 N HIS A 79 -10.692 -3.337 11.191 1.00 0.00 N ATOM 1091 CA HIS A 79 -11.970 -3.988 11.421 1.00 0.00 C ATOM 1092 C HIS A 79 -11.825 -5.024 12.538 1.00 0.00 C ATOM 1093 O HIS A 79 -11.458 -6.170 12.283 1.00 0.00 O ATOM 1094 CB HIS A 79 -12.516 -4.589 10.123 1.00 0.00 C ATOM 1095 CG HIS A 79 -12.520 -3.629 8.957 1.00 0.00 C ATOM 1096 ND1 HIS A 79 -13.114 -2.381 9.015 1.00 0.00 N ATOM 1097 CD2 HIS A 79 -11.996 -3.748 7.703 1.00 0.00 C ATOM 1098 CE1 HIS A 79 -12.950 -1.785 7.844 1.00 0.00 C ATOM 1099 NE2 HIS A 79 -12.257 -2.634 7.032 1.00 0.00 N ATOM 0 H HIS A 79 -10.075 -3.826 10.542 1.00 0.00 H new ATOM 0 HA HIS A 79 -12.703 -3.251 11.749 1.00 0.00 H new ATOM 0 HB2 HIS A 79 -11.919 -5.462 9.860 1.00 0.00 H new ATOM 0 HB3 HIS A 79 -13.534 -4.939 10.296 1.00 0.00 H new ATOM 0 HD2 HIS A 79 -11.460 -4.604 7.321 1.00 0.00 H new ATOM 0 HE1 HIS A 79 -13.303 -0.799 7.578 1.00 0.00 H new ATOM 0 HE2 HIS A 79 -11.984 -2.444 6.068 1.00 0.00 H new ATOM 1140 N ARG A 83 -13.642 -9.292 10.995 1.00 0.00 N ATOM 1141 CA ARG A 83 -13.333 -9.180 9.580 1.00 0.00 C ATOM 1142 C ARG A 83 -12.004 -9.872 9.270 1.00 0.00 C ATOM 1143 O ARG A 83 -10.997 -9.612 9.928 1.00 0.00 O ATOM 1144 CB ARG A 83 -13.249 -7.714 9.149 1.00 0.00 C ATOM 1145 CG ARG A 83 -14.234 -7.418 8.017 1.00 0.00 C ATOM 1146 CD ARG A 83 -15.638 -7.917 8.366 1.00 0.00 C ATOM 1147 NE ARG A 83 -16.597 -6.791 8.342 1.00 0.00 N ATOM 1148 CZ ARG A 83 -17.246 -6.373 7.234 1.00 0.00 C ATOM 1149 NH1 ARG A 83 -17.044 -6.988 6.049 1.00 0.00 N ATOM 1150 NH2 ARG A 83 -18.081 -5.356 7.326 1.00 0.00 N ATOM 0 HA ARG A 83 -14.137 -9.665 9.026 1.00 0.00 H new ATOM 0 HB2 ARG A 83 -13.463 -7.068 10.000 1.00 0.00 H new ATOM 0 HB3 ARG A 83 -12.235 -7.485 8.822 1.00 0.00 H new ATOM 0 HG2 ARG A 83 -14.263 -6.345 7.826 1.00 0.00 H new ATOM 0 HG3 ARG A 83 -13.892 -7.896 7.099 1.00 0.00 H new ATOM 0 HD2 ARG A 83 -15.947 -8.684 7.656 1.00 0.00 H new ATOM 0 HD3 ARG A 83 -15.633 -8.380 9.353 1.00 0.00 H new ATOM 0 HE ARG A 83 -16.779 -6.300 9.217 1.00 0.00 H new ATOM 0 HH11 ARG A 83 -16.397 -7.774 5.986 1.00 0.00 H new ATOM 0 HH12 ARG A 83 -17.538 -6.666 5.217 1.00 0.00 H new ATOM 0 HH21 ARG A 83 -18.229 -4.897 8.225 1.00 0.00 H new ATOM 0 HH22 ARG A 83 -18.579 -5.028 6.498 1.00 0.00 H new ATOM 1160 N THR A 84 -12.043 -10.738 8.269 1.00 0.00 N ATOM 1161 CA THR A 84 -10.855 -11.470 7.865 1.00 0.00 C ATOM 1162 C THR A 84 -10.658 -11.371 6.351 1.00 0.00 C ATOM 1163 O THR A 84 -11.610 -11.127 5.611 1.00 0.00 O ATOM 1164 CB THR A 84 -10.990 -12.908 8.367 1.00 0.00 C ATOM 1165 OG1 THR A 84 -12.333 -13.262 8.049 1.00 0.00 O ATOM 1166 CG2 THR A 84 -10.932 -13.003 9.894 1.00 0.00 C ATOM 0 H THR A 84 -12.879 -10.950 7.725 1.00 0.00 H new ATOM 0 HA THR A 84 -9.957 -11.040 8.308 1.00 0.00 H new ATOM 0 HB THR A 84 -10.198 -13.519 7.934 1.00 0.00 H new ATOM 0 HG1 THR A 84 -12.506 -14.182 8.339 1.00 0.00 H new ATOM 0 HG21 THR A 84 -11.033 -14.045 10.198 1.00 0.00 H new ATOM 0 HG22 THR A 84 -9.977 -12.613 10.247 1.00 0.00 H new ATOM 0 HG23 THR A 84 -11.745 -12.419 10.326 1.00 0.00 H new ATOM 1174 N ALA A 85 -9.415 -11.566 5.934 1.00 0.00 N ATOM 1175 CA ALA A 85 -9.081 -11.502 4.521 1.00 0.00 C ATOM 1176 C ALA A 85 -9.903 -12.544 3.760 1.00 0.00 C ATOM 1177 O ALA A 85 -10.402 -13.500 4.351 1.00 0.00 O ATOM 1178 CB ALA A 85 -7.575 -11.705 4.343 1.00 0.00 C ATOM 0 H ALA A 85 -8.627 -11.768 6.550 1.00 0.00 H new ATOM 0 HA ALA A 85 -9.329 -10.523 4.112 1.00 0.00 H new ATOM 0 HB1 ALA A 85 -7.324 -11.657 3.283 1.00 0.00 H new ATOM 0 HB2 ALA A 85 -7.037 -10.923 4.879 1.00 0.00 H new ATOM 0 HB3 ALA A 85 -7.290 -12.679 4.740 1.00 0.00 H new ATOM 1184 N LYS A 86 -10.019 -12.323 2.458 1.00 0.00 N ATOM 1185 CA LYS A 86 -10.772 -13.231 1.610 1.00 0.00 C ATOM 1186 C LYS A 86 -9.883 -13.700 0.456 1.00 0.00 C ATOM 1187 O LYS A 86 -8.667 -13.515 0.490 1.00 0.00 O ATOM 1188 CB LYS A 86 -12.078 -12.578 1.153 1.00 0.00 C ATOM 1189 CG LYS A 86 -13.118 -12.587 2.276 1.00 0.00 C ATOM 1190 CD LYS A 86 -14.006 -13.830 2.191 1.00 0.00 C ATOM 1191 CE LYS A 86 -14.009 -14.593 3.517 1.00 0.00 C ATOM 1192 NZ LYS A 86 -14.416 -16.000 3.304 1.00 0.00 N ATOM 0 H LYS A 86 -9.604 -11.529 1.971 1.00 0.00 H new ATOM 0 HA LYS A 86 -11.065 -14.120 2.169 1.00 0.00 H new ATOM 0 HB2 LYS A 86 -11.885 -11.552 0.839 1.00 0.00 H new ATOM 0 HB3 LYS A 86 -12.470 -13.109 0.285 1.00 0.00 H new ATOM 0 HG2 LYS A 86 -12.615 -12.561 3.243 1.00 0.00 H new ATOM 0 HG3 LYS A 86 -13.734 -11.690 2.213 1.00 0.00 H new ATOM 0 HD2 LYS A 86 -15.024 -13.537 1.933 1.00 0.00 H new ATOM 0 HD3 LYS A 86 -13.650 -14.482 1.393 1.00 0.00 H new ATOM 0 HE2 LYS A 86 -13.016 -14.559 3.965 1.00 0.00 H new ATOM 0 HE3 LYS A 86 -14.692 -14.113 4.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 -14.413 -16.504 4.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 -15.373 -16.027 2.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 -13.749 -16.459 2.652 1.00 0.00 H new