USER MOD reduce.3.24.130724 H: found=0, std=0, add=544, rem=0, adj=25 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 79:sc= 0.801 USER MOD Set 1.2: A 77 THR OG1 : rot 127:sc= 1.56 USER MOD Set 2.1: A 19 HIS : no HE2:sc= -2.45! C(o=-2.5!,f=-4.2!) USER MOD Set 2.2: A 65 HIS : no HD1:sc=-0.00154 X(o=-2.5,f=-2.6) USER MOD Set 3.1: A 52 HIS : no HE2:sc= 0 X(o=0,f=0) USER MOD Set 3.2: A 79 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Set 4.1: A 49 HIS : no HE2:sc= 0.689 K(o=0.69,f=-5!) USER MOD Set 4.2: A 62 HIS : no HD1:sc= 0 X(o=0.69,f=0.68) USER MOD Set 5.1: A 9 HIS : no HE2:sc= 0.261 K(o=0.26,f=-0.93) USER MOD Set 5.2: A 39 HIS : no HD1:sc= 0 X(o=0.26,f=0.23) USER MOD Set 6.1: A 17 ASN : amide:sc= -0.139 X(o=-1.9,f=-2) USER MOD Set 6.2: A 18 CYS SG : rot 180:sc= -1.71! USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0421 USER MOD Single : A 12 MET CE :methyl -118:sc= -4.33! (180deg=-11.4!) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00774) USER MOD Single : A 30 TYR OH : rot 150:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -1.11 K(o=-1.1,f=-1.9!) USER MOD Single : A 35 CYS SG : rot 180:sc= 0.00752 USER MOD Single : A 36 GLN :FLIP amide:sc= -0.343! F(o=-1.5,f=-0.34!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 CYS SG : rot 180:sc= 0.0918 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 45 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 48 ASN : amide:sc= -1.35 K(o=-1.3,f=-4!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 MET CE :methyl -130:sc= -0.308 (180deg=-3.97!) USER MOD Single : A 58 CYS SG : rot -160:sc= -0.469 USER MOD Single : A 61 CYS SG : rot 180:sc= -3.75! USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 LYS NZ :NH3+ 168:sc=-0.000313 (180deg=-0.106) USER MOD Single : A 75 CYS SG : rot -170:sc= -0.0148 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 12.591 -8.873 3.627 1.00 0.00 N ATOM 25 CA GLU A 3 12.875 -7.533 3.142 1.00 0.00 C ATOM 26 C GLU A 3 11.587 -6.711 3.069 1.00 0.00 C ATOM 27 O GLU A 3 10.515 -7.252 2.801 1.00 0.00 O ATOM 28 CB GLU A 3 13.574 -7.579 1.782 1.00 0.00 C ATOM 29 CG GLU A 3 12.691 -8.259 0.734 1.00 0.00 C ATOM 30 CD GLU A 3 13.301 -9.588 0.282 1.00 0.00 C ATOM 31 OE1 GLU A 3 14.528 -9.688 0.134 1.00 0.00 O ATOM 32 OE2 GLU A 3 12.451 -10.538 0.082 1.00 0.00 O ATOM 0 HA GLU A 3 13.552 -7.049 3.846 1.00 0.00 H new ATOM 0 HB2 GLU A 3 13.814 -6.566 1.458 1.00 0.00 H new ATOM 0 HB3 GLU A 3 14.518 -8.117 1.872 1.00 0.00 H new ATOM 0 HG2 GLU A 3 11.698 -8.433 1.148 1.00 0.00 H new ATOM 0 HG3 GLU A 3 12.568 -7.600 -0.126 1.00 0.00 H new ATOM 40 N THR A 4 11.734 -5.417 3.311 1.00 0.00 N ATOM 41 CA THR A 4 10.596 -4.514 3.276 1.00 0.00 C ATOM 42 C THR A 4 10.072 -4.372 1.845 1.00 0.00 C ATOM 43 O THR A 4 10.754 -4.743 0.891 1.00 0.00 O ATOM 44 CB THR A 4 11.026 -3.186 3.900 1.00 0.00 C ATOM 45 OG1 THR A 4 12.270 -2.892 3.269 1.00 0.00 O ATOM 46 CG2 THR A 4 11.384 -3.323 5.381 1.00 0.00 C ATOM 0 H THR A 4 12.625 -4.972 3.532 1.00 0.00 H new ATOM 0 HA THR A 4 9.762 -4.907 3.857 1.00 0.00 H new ATOM 0 HB THR A 4 10.225 -2.456 3.786 1.00 0.00 H new ATOM 0 HG1 THR A 4 12.620 -2.044 3.615 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.682 -2.351 5.775 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.517 -3.687 5.933 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.208 -4.028 5.492 1.00 0.00 H new ATOM 54 N LEU A 5 8.866 -3.834 1.741 1.00 0.00 N ATOM 55 CA LEU A 5 8.243 -3.638 0.443 1.00 0.00 C ATOM 56 C LEU A 5 8.945 -2.492 -0.287 1.00 0.00 C ATOM 57 O LEU A 5 9.257 -2.604 -1.471 1.00 0.00 O ATOM 58 CB LEU A 5 6.734 -3.436 0.598 1.00 0.00 C ATOM 59 CG LEU A 5 5.868 -3.940 -0.558 1.00 0.00 C ATOM 60 CD1 LEU A 5 5.170 -5.251 -0.190 1.00 0.00 C ATOM 61 CD2 LEU A 5 4.873 -2.867 -1.006 1.00 0.00 C ATOM 0 H LEU A 5 8.303 -3.528 2.535 1.00 0.00 H new ATOM 0 HA LEU A 5 8.360 -4.529 -0.174 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.412 -3.936 1.512 1.00 0.00 H new ATOM 0 HB3 LEU A 5 6.542 -2.372 0.733 1.00 0.00 H new ATOM 0 HG LEU A 5 6.520 -4.150 -1.406 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.561 -5.587 -1.029 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.918 -6.009 0.042 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.533 -5.092 0.680 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.270 -3.251 -1.829 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.223 -2.603 -0.172 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.417 -1.982 -1.337 1.00 0.00 H new ATOM 73 N ALA A 6 9.174 -1.415 0.451 1.00 0.00 N ATOM 74 CA ALA A 6 9.834 -0.249 -0.111 1.00 0.00 C ATOM 75 C ALA A 6 11.173 -0.670 -0.720 1.00 0.00 C ATOM 76 O ALA A 6 11.648 -0.052 -1.672 1.00 0.00 O ATOM 77 CB ALA A 6 9.996 0.818 0.973 1.00 0.00 C ATOM 0 H ALA A 6 8.914 -1.326 1.433 1.00 0.00 H new ATOM 0 HA ALA A 6 9.232 0.186 -0.909 1.00 0.00 H new ATOM 0 HB1 ALA A 6 10.491 1.693 0.551 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.015 1.104 1.352 1.00 0.00 H new ATOM 0 HB3 ALA A 6 10.598 0.419 1.789 1.00 0.00 H new ATOM 83 N GLU A 7 11.743 -1.719 -0.147 1.00 0.00 N ATOM 84 CA GLU A 7 13.018 -2.230 -0.621 1.00 0.00 C ATOM 85 C GLU A 7 12.834 -2.963 -1.952 1.00 0.00 C ATOM 86 O GLU A 7 13.419 -2.578 -2.963 1.00 0.00 O ATOM 87 CB GLU A 7 13.666 -3.142 0.422 1.00 0.00 C ATOM 88 CG GLU A 7 14.965 -3.750 -0.112 1.00 0.00 C ATOM 89 CD GLU A 7 16.120 -2.753 -0.009 1.00 0.00 C ATOM 90 OE1 GLU A 7 16.525 -2.386 1.104 1.00 0.00 O ATOM 91 OE2 GLU A 7 16.601 -2.358 -1.139 1.00 0.00 O ATOM 0 H GLU A 7 11.345 -2.230 0.642 1.00 0.00 H new ATOM 0 HA GLU A 7 13.688 -1.386 -0.783 1.00 0.00 H new ATOM 0 HB2 GLU A 7 13.872 -2.574 1.329 1.00 0.00 H new ATOM 0 HB3 GLU A 7 12.973 -3.938 0.695 1.00 0.00 H new ATOM 0 HG2 GLU A 7 15.207 -4.652 0.451 1.00 0.00 H new ATOM 0 HG3 GLU A 7 14.830 -4.050 -1.151 1.00 0.00 H new ATOM 99 N PHE A 8 12.019 -4.007 -1.908 1.00 0.00 N ATOM 100 CA PHE A 8 11.751 -4.797 -3.097 1.00 0.00 C ATOM 101 C PHE A 8 11.509 -3.898 -4.310 1.00 0.00 C ATOM 102 O PHE A 8 11.915 -4.227 -5.423 1.00 0.00 O ATOM 103 CB PHE A 8 10.485 -5.610 -2.818 1.00 0.00 C ATOM 104 CG PHE A 8 9.955 -6.373 -4.033 1.00 0.00 C ATOM 105 CD1 PHE A 8 10.612 -7.476 -4.483 1.00 0.00 C ATOM 106 CD2 PHE A 8 8.828 -5.949 -4.664 1.00 0.00 C ATOM 107 CE1 PHE A 8 10.120 -8.184 -5.611 1.00 0.00 C ATOM 108 CE2 PHE A 8 8.336 -6.658 -5.792 1.00 0.00 C ATOM 109 CZ PHE A 8 8.993 -7.760 -6.242 1.00 0.00 C ATOM 0 H PHE A 8 11.536 -4.324 -1.067 1.00 0.00 H new ATOM 0 HA PHE A 8 12.605 -5.437 -3.318 1.00 0.00 H new ATOM 0 HB2 PHE A 8 10.691 -6.320 -2.017 1.00 0.00 H new ATOM 0 HB3 PHE A 8 9.707 -4.938 -2.456 1.00 0.00 H new ATOM 0 HD1 PHE A 8 11.508 -7.813 -3.982 1.00 0.00 H new ATOM 0 HD2 PHE A 8 8.307 -5.073 -4.307 1.00 0.00 H new ATOM 0 HE1 PHE A 8 10.641 -9.060 -5.968 1.00 0.00 H new ATOM 0 HE2 PHE A 8 7.440 -6.322 -6.292 1.00 0.00 H new ATOM 0 HZ PHE A 8 8.620 -8.298 -7.101 1.00 0.00 H new ATOM 119 N HIS A 9 10.846 -2.779 -4.054 1.00 0.00 N ATOM 120 CA HIS A 9 10.544 -1.829 -5.111 1.00 0.00 C ATOM 121 C HIS A 9 11.815 -1.070 -5.498 1.00 0.00 C ATOM 122 O HIS A 9 12.039 -0.785 -6.673 1.00 0.00 O ATOM 123 CB HIS A 9 9.401 -0.900 -4.697 1.00 0.00 C ATOM 124 CG HIS A 9 8.027 -1.497 -4.882 1.00 0.00 C ATOM 125 ND1 HIS A 9 7.424 -2.300 -3.930 1.00 0.00 N ATOM 126 CD2 HIS A 9 7.144 -1.399 -5.918 1.00 0.00 C ATOM 127 CE1 HIS A 9 6.233 -2.664 -4.383 1.00 0.00 C ATOM 128 NE2 HIS A 9 6.062 -2.105 -5.615 1.00 0.00 N ATOM 0 H HIS A 9 10.510 -2.509 -3.130 1.00 0.00 H new ATOM 0 HA HIS A 9 10.198 -2.363 -5.996 1.00 0.00 H new ATOM 0 HB2 HIS A 9 9.529 -0.627 -3.650 1.00 0.00 H new ATOM 0 HB3 HIS A 9 9.467 0.021 -5.276 1.00 0.00 H new ATOM 0 HD1 HIS A 9 7.828 -2.567 -3.032 1.00 0.00 H new ATOM 0 HD2 HIS A 9 7.299 -0.841 -6.830 1.00 0.00 H new ATOM 0 HE1 HIS A 9 5.523 -3.293 -3.867 1.00 0.00 H new ATOM 136 N VAL A 10 12.614 -0.764 -4.486 1.00 0.00 N ATOM 137 CA VAL A 10 13.856 -0.043 -4.705 1.00 0.00 C ATOM 138 C VAL A 10 14.731 -0.830 -5.683 1.00 0.00 C ATOM 139 O VAL A 10 15.164 -0.294 -6.703 1.00 0.00 O ATOM 140 CB VAL A 10 14.548 0.225 -3.366 1.00 0.00 C ATOM 141 CG1 VAL A 10 16.053 0.424 -3.558 1.00 0.00 C ATOM 142 CG2 VAL A 10 13.922 1.427 -2.657 1.00 0.00 C ATOM 0 H VAL A 10 12.425 -1.002 -3.512 1.00 0.00 H new ATOM 0 HA VAL A 10 13.659 0.930 -5.155 1.00 0.00 H new ATOM 0 HB VAL A 10 14.404 -0.650 -2.732 1.00 0.00 H new ATOM 0 HG11 VAL A 10 16.521 0.613 -2.592 1.00 0.00 H new ATOM 0 HG12 VAL A 10 16.485 -0.473 -4.001 1.00 0.00 H new ATOM 0 HG13 VAL A 10 16.226 1.274 -4.218 1.00 0.00 H new ATOM 0 HG21 VAL A 10 14.432 1.596 -1.708 1.00 0.00 H new ATOM 0 HG22 VAL A 10 14.021 2.312 -3.285 1.00 0.00 H new ATOM 0 HG23 VAL A 10 12.866 1.231 -2.471 1.00 0.00 H new ATOM 152 N GLU A 11 14.966 -2.087 -5.338 1.00 0.00 N ATOM 153 CA GLU A 11 15.782 -2.952 -6.173 1.00 0.00 C ATOM 154 C GLU A 11 15.250 -2.961 -7.608 1.00 0.00 C ATOM 155 O GLU A 11 15.967 -3.326 -8.538 1.00 0.00 O ATOM 156 CB GLU A 11 15.840 -4.370 -5.602 1.00 0.00 C ATOM 157 CG GLU A 11 16.879 -5.216 -6.339 1.00 0.00 C ATOM 158 CD GLU A 11 17.819 -5.913 -5.352 1.00 0.00 C ATOM 159 OE1 GLU A 11 17.459 -6.100 -4.180 1.00 0.00 O ATOM 160 OE2 GLU A 11 18.959 -6.266 -5.841 1.00 0.00 O ATOM 0 H GLU A 11 14.606 -2.527 -4.492 1.00 0.00 H new ATOM 0 HA GLU A 11 16.798 -2.558 -6.185 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.086 -4.329 -4.541 1.00 0.00 H new ATOM 0 HB3 GLU A 11 14.860 -4.839 -5.684 1.00 0.00 H new ATOM 0 HG2 GLU A 11 16.376 -5.961 -6.955 1.00 0.00 H new ATOM 0 HG3 GLU A 11 17.457 -4.583 -7.012 1.00 0.00 H new ATOM 168 N MET A 12 13.996 -2.554 -7.742 1.00 0.00 N ATOM 169 CA MET A 12 13.359 -2.510 -9.048 1.00 0.00 C ATOM 170 C MET A 12 13.255 -1.071 -9.559 1.00 0.00 C ATOM 171 O MET A 12 12.441 -0.777 -10.432 1.00 0.00 O ATOM 172 CB MET A 12 11.960 -3.121 -8.955 1.00 0.00 C ATOM 173 CG MET A 12 11.953 -4.557 -9.484 1.00 0.00 C ATOM 174 SD MET A 12 11.272 -5.658 -8.255 1.00 0.00 S ATOM 175 CE MET A 12 9.835 -4.722 -7.762 1.00 0.00 C ATOM 0 H MET A 12 13.404 -2.252 -6.968 1.00 0.00 H new ATOM 0 HA MET A 12 13.969 -3.081 -9.748 1.00 0.00 H new ATOM 0 HB2 MET A 12 11.622 -3.110 -7.919 1.00 0.00 H new ATOM 0 HB3 MET A 12 11.256 -2.516 -9.526 1.00 0.00 H new ATOM 0 HG2 MET A 12 11.365 -4.613 -10.400 1.00 0.00 H new ATOM 0 HG3 MET A 12 12.967 -4.865 -9.737 1.00 0.00 H new ATOM 0 HE1 MET A 12 9.913 -4.464 -6.706 1.00 0.00 H new ATOM 0 HE2 MET A 12 9.774 -3.809 -8.355 1.00 0.00 H new ATOM 0 HE3 MET A 12 8.938 -5.320 -7.924 1.00 0.00 H new ATOM 185 N GLY A 13 14.091 -0.214 -8.992 1.00 0.00 N ATOM 186 CA GLY A 13 14.103 1.187 -9.379 1.00 0.00 C ATOM 187 C GLY A 13 15.007 2.004 -8.454 1.00 0.00 C ATOM 188 O GLY A 13 16.137 2.330 -8.814 1.00 0.00 O ATOM 0 H GLY A 13 14.765 -0.462 -8.268 1.00 0.00 H new ATOM 0 HA2 GLY A 13 14.450 1.281 -10.408 1.00 0.00 H new ATOM 0 HA3 GLY A 13 13.089 1.585 -9.347 1.00 0.00 H new ATOM 192 N GLY A 14 14.476 2.310 -7.280 1.00 0.00 N ATOM 193 CA GLY A 14 15.221 3.083 -6.300 1.00 0.00 C ATOM 194 C GLY A 14 14.279 3.749 -5.295 1.00 0.00 C ATOM 195 O GLY A 14 13.093 3.428 -5.244 1.00 0.00 O ATOM 0 H GLY A 14 13.539 2.037 -6.985 1.00 0.00 H new ATOM 0 HA2 GLY A 14 15.919 2.433 -5.773 1.00 0.00 H new ATOM 0 HA3 GLY A 14 15.814 3.844 -6.807 1.00 0.00 H new ATOM 199 N CYS A 15 14.843 4.664 -4.521 1.00 0.00 N ATOM 200 CA CYS A 15 14.068 5.378 -3.520 1.00 0.00 C ATOM 201 C CYS A 15 13.146 6.365 -4.240 1.00 0.00 C ATOM 202 O CYS A 15 12.173 6.846 -3.662 1.00 0.00 O ATOM 203 CB CYS A 15 14.969 6.079 -2.501 1.00 0.00 C ATOM 204 SG CYS A 15 15.977 4.955 -1.467 1.00 0.00 S ATOM 0 H CYS A 15 15.827 4.928 -4.566 1.00 0.00 H new ATOM 0 HA CYS A 15 13.467 4.670 -2.949 1.00 0.00 H new ATOM 0 HB2 CYS A 15 15.636 6.757 -3.033 1.00 0.00 H new ATOM 0 HB3 CYS A 15 14.347 6.691 -1.848 1.00 0.00 H new ATOM 0 HG CYS A 15 16.701 5.654 -0.644 1.00 0.00 H new ATOM 209 N GLU A 16 13.486 6.637 -5.492 1.00 0.00 N ATOM 210 CA GLU A 16 12.701 7.557 -6.297 1.00 0.00 C ATOM 211 C GLU A 16 11.501 6.835 -6.911 1.00 0.00 C ATOM 212 O GLU A 16 10.840 7.367 -7.802 1.00 0.00 O ATOM 213 CB GLU A 16 13.562 8.209 -7.381 1.00 0.00 C ATOM 214 CG GLU A 16 14.692 9.034 -6.761 1.00 0.00 C ATOM 215 CD GLU A 16 15.916 8.160 -6.478 1.00 0.00 C ATOM 216 OE1 GLU A 16 16.445 7.517 -7.397 1.00 0.00 O ATOM 217 OE2 GLU A 16 16.317 8.165 -5.252 1.00 0.00 O ATOM 0 H GLU A 16 14.294 6.236 -5.968 1.00 0.00 H new ATOM 0 HA GLU A 16 12.329 8.350 -5.648 1.00 0.00 H new ATOM 0 HB2 GLU A 16 13.982 7.439 -8.029 1.00 0.00 H new ATOM 0 HB3 GLU A 16 12.941 8.849 -8.008 1.00 0.00 H new ATOM 0 HG2 GLU A 16 14.968 9.845 -7.435 1.00 0.00 H new ATOM 0 HG3 GLU A 16 14.346 9.493 -5.835 1.00 0.00 H new ATOM 225 N ASN A 17 11.254 5.633 -6.410 1.00 0.00 N ATOM 226 CA ASN A 17 10.145 4.832 -6.899 1.00 0.00 C ATOM 227 C ASN A 17 8.830 5.422 -6.386 1.00 0.00 C ATOM 228 O ASN A 17 7.785 5.257 -7.013 1.00 0.00 O ATOM 229 CB ASN A 17 10.244 3.390 -6.396 1.00 0.00 C ATOM 230 CG ASN A 17 9.491 2.433 -7.322 1.00 0.00 C ATOM 231 OD1 ASN A 17 10.063 1.561 -7.954 1.00 0.00 O ATOM 232 ND2 ASN A 17 8.178 2.645 -7.368 1.00 0.00 N ATOM 0 H ASN A 17 11.803 5.195 -5.670 1.00 0.00 H new ATOM 0 HA ASN A 17 10.179 4.838 -7.988 1.00 0.00 H new ATOM 0 HB2 ASN A 17 11.291 3.094 -6.335 1.00 0.00 H new ATOM 0 HB3 ASN A 17 9.834 3.324 -5.388 1.00 0.00 H new ATOM 0 HD21 ASN A 17 7.587 2.059 -7.958 1.00 0.00 H new ATOM 0 HD22 ASN A 17 7.762 3.393 -6.813 1.00 0.00 H new ATOM 239 N CYS A 18 8.925 6.100 -5.251 1.00 0.00 N ATOM 240 CA CYS A 18 7.756 6.716 -4.647 1.00 0.00 C ATOM 241 C CYS A 18 8.201 7.995 -3.936 1.00 0.00 C ATOM 242 O CYS A 18 7.571 8.424 -2.970 1.00 0.00 O ATOM 243 CB CYS A 18 7.037 5.755 -3.698 1.00 0.00 C ATOM 244 SG CYS A 18 7.201 4.037 -4.304 1.00 0.00 S ATOM 0 H CYS A 18 9.794 6.236 -4.734 1.00 0.00 H new ATOM 0 HA CYS A 18 7.032 6.966 -5.422 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.458 5.838 -2.696 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.983 6.024 -3.624 1.00 0.00 H new ATOM 0 HG CYS A 18 6.589 3.229 -3.490 1.00 0.00 H new ATOM 249 N HIS A 19 9.284 8.569 -4.440 1.00 0.00 N ATOM 250 CA HIS A 19 9.821 9.790 -3.865 1.00 0.00 C ATOM 251 C HIS A 19 10.415 10.662 -4.973 1.00 0.00 C ATOM 252 O HIS A 19 11.292 10.218 -5.713 1.00 0.00 O ATOM 253 CB HIS A 19 10.827 9.473 -2.756 1.00 0.00 C ATOM 254 CG HIS A 19 10.230 8.746 -1.575 1.00 0.00 C ATOM 255 ND1 HIS A 19 8.998 9.075 -1.037 1.00 0.00 N ATOM 256 CD2 HIS A 19 10.708 7.705 -0.835 1.00 0.00 C ATOM 257 CE1 HIS A 19 8.755 8.262 -0.020 1.00 0.00 C ATOM 258 NE2 HIS A 19 9.816 7.414 0.105 1.00 0.00 N ATOM 0 H HIS A 19 9.804 8.210 -5.241 1.00 0.00 H new ATOM 0 HA HIS A 19 9.018 10.358 -3.395 1.00 0.00 H new ATOM 0 HB2 HIS A 19 11.633 8.868 -3.172 1.00 0.00 H new ATOM 0 HB3 HIS A 19 11.274 10.404 -2.408 1.00 0.00 H new ATOM 0 HD1 HIS A 19 8.382 9.818 -1.368 1.00 0.00 H new ATOM 0 HD2 HIS A 19 11.652 7.202 -0.987 1.00 0.00 H new ATOM 0 HE1 HIS A 19 7.872 8.269 0.601 1.00 0.00 H new ATOM 266 N ALA A 20 9.914 11.885 -5.052 1.00 0.00 N ATOM 267 CA ALA A 20 10.384 12.823 -6.058 1.00 0.00 C ATOM 268 C ALA A 20 11.613 13.563 -5.524 1.00 0.00 C ATOM 269 O ALA A 20 11.549 14.204 -4.476 1.00 0.00 O ATOM 270 CB ALA A 20 9.250 13.776 -6.439 1.00 0.00 C ATOM 0 H ALA A 20 9.187 12.249 -4.436 1.00 0.00 H new ATOM 0 HA ALA A 20 10.684 12.296 -6.964 1.00 0.00 H new ATOM 0 HB1 ALA A 20 9.603 14.479 -7.193 1.00 0.00 H new ATOM 0 HB2 ALA A 20 8.413 13.204 -6.840 1.00 0.00 H new ATOM 0 HB3 ALA A 20 8.924 14.325 -5.556 1.00 0.00 H new ATOM 276 N ASP A 21 12.702 13.450 -6.270 1.00 0.00 N ATOM 277 CA ASP A 21 13.943 14.100 -5.885 1.00 0.00 C ATOM 278 C ASP A 21 14.139 13.961 -4.374 1.00 0.00 C ATOM 279 O ASP A 21 14.577 14.901 -3.712 1.00 0.00 O ATOM 280 CB ASP A 21 13.911 15.592 -6.222 1.00 0.00 C ATOM 281 CG ASP A 21 15.281 16.230 -6.462 1.00 0.00 C ATOM 282 OD1 ASP A 21 16.028 15.820 -7.363 1.00 0.00 O ATOM 283 OD2 ASP A 21 15.576 17.202 -5.667 1.00 0.00 O ATOM 0 H ASP A 21 12.751 12.918 -7.139 1.00 0.00 H new ATOM 0 HA ASP A 21 14.757 13.624 -6.432 1.00 0.00 H new ATOM 0 HB2 ASP A 21 13.299 15.735 -7.113 1.00 0.00 H new ATOM 0 HB3 ASP A 21 13.417 16.123 -5.408 1.00 0.00 H new ATOM 289 N GLY A 22 13.806 12.781 -3.872 1.00 0.00 N ATOM 290 CA GLY A 22 13.940 12.507 -2.452 1.00 0.00 C ATOM 291 C GLY A 22 13.170 13.534 -1.620 1.00 0.00 C ATOM 292 O GLY A 22 13.743 14.188 -0.749 1.00 0.00 O ATOM 0 H GLY A 22 13.444 12.004 -4.424 1.00 0.00 H new ATOM 0 HA2 GLY A 22 13.568 11.506 -2.235 1.00 0.00 H new ATOM 0 HA3 GLY A 22 14.993 12.524 -2.173 1.00 0.00 H new ATOM 296 N GLU A 23 11.884 13.645 -1.917 1.00 0.00 N ATOM 297 CA GLU A 23 11.030 14.583 -1.208 1.00 0.00 C ATOM 298 C GLU A 23 9.661 13.954 -0.939 1.00 0.00 C ATOM 299 O GLU A 23 8.683 14.195 -1.642 1.00 0.00 O ATOM 300 CB GLU A 23 10.889 15.892 -1.985 1.00 0.00 C ATOM 301 CG GLU A 23 10.351 17.008 -1.087 1.00 0.00 C ATOM 302 CD GLU A 23 11.220 18.263 -1.191 1.00 0.00 C ATOM 303 OE1 GLU A 23 12.410 18.224 -0.843 1.00 0.00 O ATOM 304 OE2 GLU A 23 10.619 19.306 -1.655 1.00 0.00 O ATOM 0 H GLU A 23 11.412 13.101 -2.639 1.00 0.00 H new ATOM 0 HA GLU A 23 11.496 14.817 -0.251 1.00 0.00 H new ATOM 0 HB2 GLU A 23 11.857 16.183 -2.392 1.00 0.00 H new ATOM 0 HB3 GLU A 23 10.218 15.746 -2.831 1.00 0.00 H new ATOM 0 HG2 GLU A 23 9.326 17.246 -1.372 1.00 0.00 H new ATOM 0 HG3 GLU A 23 10.323 16.666 -0.053 1.00 0.00 H new ATOM 312 N PRO A 24 9.615 13.131 0.111 1.00 0.00 N ATOM 313 CA PRO A 24 8.425 12.432 0.548 1.00 0.00 C ATOM 314 C PRO A 24 7.247 13.395 0.575 1.00 0.00 C ATOM 315 O PRO A 24 7.316 14.397 1.285 1.00 0.00 O ATOM 316 CB PRO A 24 8.757 11.932 1.952 1.00 0.00 C ATOM 317 CG PRO A 24 10.229 11.777 1.943 1.00 0.00 C ATOM 318 CD PRO A 24 10.745 12.825 0.960 1.00 0.00 C ATOM 0 HA PRO A 24 8.149 11.611 -0.114 1.00 0.00 H new ATOM 0 HB2 PRO A 24 8.436 12.642 2.714 1.00 0.00 H new ATOM 0 HB3 PRO A 24 8.258 10.987 2.167 1.00 0.00 H new ATOM 0 HG2 PRO A 24 10.646 11.934 2.938 1.00 0.00 H new ATOM 0 HG3 PRO A 24 10.516 10.773 1.632 1.00 0.00 H new ATOM 0 HD2 PRO A 24 11.099 13.714 1.481 1.00 0.00 H new ATOM 0 HD3 PRO A 24 11.583 12.441 0.378 1.00 0.00 H new ATOM 326 N SER A 25 6.207 13.084 -0.184 1.00 0.00 N ATOM 327 CA SER A 25 5.032 13.938 -0.231 1.00 0.00 C ATOM 328 C SER A 25 4.572 14.273 1.189 1.00 0.00 C ATOM 329 O SER A 25 4.862 13.535 2.130 1.00 0.00 O ATOM 330 CB SER A 25 3.899 13.273 -1.014 1.00 0.00 C ATOM 331 OG SER A 25 3.241 12.266 -0.249 1.00 0.00 O ATOM 0 H SER A 25 6.153 12.252 -0.772 1.00 0.00 H new ATOM 0 HA SER A 25 5.300 14.861 -0.746 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.175 14.029 -1.317 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.299 12.831 -1.927 1.00 0.00 H new ATOM 0 HG SER A 25 2.523 11.866 -0.783 1.00 0.00 H new ATOM 337 N LYS A 26 3.862 15.386 1.299 1.00 0.00 N ATOM 338 CA LYS A 26 3.358 15.827 2.589 1.00 0.00 C ATOM 339 C LYS A 26 1.829 15.844 2.556 1.00 0.00 C ATOM 340 O LYS A 26 1.201 16.735 3.126 1.00 0.00 O ATOM 341 CB LYS A 26 3.980 17.171 2.975 1.00 0.00 C ATOM 342 CG LYS A 26 3.649 18.246 1.939 1.00 0.00 C ATOM 343 CD LYS A 26 3.740 19.645 2.551 1.00 0.00 C ATOM 344 CE LYS A 26 4.861 20.457 1.900 1.00 0.00 C ATOM 345 NZ LYS A 26 6.182 19.874 2.228 1.00 0.00 N ATOM 0 H LYS A 26 3.624 15.996 0.517 1.00 0.00 H new ATOM 0 HA LYS A 26 3.652 15.128 3.372 1.00 0.00 H new ATOM 0 HB2 LYS A 26 3.612 17.478 3.954 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.061 17.064 3.061 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.337 18.168 1.097 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.645 18.081 1.547 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.790 20.164 2.424 1.00 0.00 H new ATOM 0 HD3 LYS A 26 3.919 19.566 3.623 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.724 20.476 0.819 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.817 21.490 2.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.934 20.475 1.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.289 19.816 3.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.252 18.921 1.819 1.00 0.00 H new ATOM 358 N ASP A 27 1.272 14.848 1.882 1.00 0.00 N ATOM 359 CA ASP A 27 -0.172 14.737 1.767 1.00 0.00 C ATOM 360 C ASP A 27 -0.567 13.259 1.759 1.00 0.00 C ATOM 361 O ASP A 27 -1.270 12.795 2.655 1.00 0.00 O ATOM 362 CB ASP A 27 -0.671 15.367 0.465 1.00 0.00 C ATOM 363 CG ASP A 27 0.229 15.137 -0.751 1.00 0.00 C ATOM 364 OD1 ASP A 27 1.461 15.248 -0.663 1.00 0.00 O ATOM 365 OD2 ASP A 27 -0.392 14.828 -1.838 1.00 0.00 O ATOM 0 H ASP A 27 1.795 14.111 1.410 1.00 0.00 H new ATOM 0 HA ASP A 27 -0.618 15.258 2.614 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -1.663 14.972 0.244 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -0.783 16.440 0.618 1.00 0.00 H new ATOM 371 N GLY A 28 -0.097 12.559 0.736 1.00 0.00 N ATOM 372 CA GLY A 28 -0.391 11.143 0.599 1.00 0.00 C ATOM 373 C GLY A 28 -0.928 10.828 -0.798 1.00 0.00 C ATOM 374 O GLY A 28 -0.591 9.797 -1.378 1.00 0.00 O ATOM 0 H GLY A 28 0.486 12.947 -0.006 1.00 0.00 H new ATOM 0 HA2 GLY A 28 0.511 10.561 0.786 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.123 10.846 1.350 1.00 0.00 H new ATOM 378 N ALA A 29 -1.754 11.734 -1.299 1.00 0.00 N ATOM 379 CA ALA A 29 -2.341 11.565 -2.617 1.00 0.00 C ATOM 380 C ALA A 29 -1.224 11.414 -3.652 1.00 0.00 C ATOM 381 O ALA A 29 -1.095 10.396 -4.330 1.00 0.00 O ATOM 382 CB ALA A 29 -3.261 12.749 -2.922 1.00 0.00 C ATOM 0 H ALA A 29 -2.031 12.588 -0.815 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.949 10.661 -2.653 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.701 12.622 -3.911 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.053 12.796 -2.175 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.684 13.674 -2.898 1.00 0.00 H new ATOM 388 N TYR A 30 -0.408 12.464 -3.759 1.00 0.00 N ATOM 389 CA TYR A 30 0.699 12.479 -4.695 1.00 0.00 C ATOM 390 C TYR A 30 1.376 11.116 -4.714 1.00 0.00 C ATOM 391 O TYR A 30 1.721 10.639 -5.794 1.00 0.00 O ATOM 392 CB TYR A 30 1.689 13.568 -4.293 1.00 0.00 C ATOM 393 CG TYR A 30 2.836 13.728 -5.262 1.00 0.00 C ATOM 394 CD1 TYR A 30 2.583 13.828 -6.635 1.00 0.00 C ATOM 395 CD2 TYR A 30 4.152 13.776 -4.787 1.00 0.00 C ATOM 396 CE1 TYR A 30 3.647 13.975 -7.534 1.00 0.00 C ATOM 397 CE2 TYR A 30 5.215 13.923 -5.685 1.00 0.00 C ATOM 398 CZ TYR A 30 4.963 14.023 -7.058 1.00 0.00 C ATOM 399 OH TYR A 30 5.999 14.166 -7.933 1.00 0.00 O ATOM 0 H TYR A 30 -0.500 13.314 -3.203 1.00 0.00 H new ATOM 0 HA TYR A 30 0.330 12.694 -5.698 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.159 14.517 -4.210 1.00 0.00 H new ATOM 0 HB3 TYR A 30 2.088 13.338 -3.305 1.00 0.00 H new ATOM 0 HD1 TYR A 30 1.568 13.792 -7.001 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.347 13.700 -3.727 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.453 14.051 -8.594 1.00 0.00 H new ATOM 0 HE2 TYR A 30 6.230 13.959 -5.318 1.00 0.00 H new ATOM 0 HH TYR A 30 6.734 14.643 -7.494 1.00 0.00 H new ATOM 409 N GLU A 31 1.550 10.523 -3.542 1.00 0.00 N ATOM 410 CA GLU A 31 2.186 9.219 -3.450 1.00 0.00 C ATOM 411 C GLU A 31 1.255 8.135 -3.996 1.00 0.00 C ATOM 412 O GLU A 31 1.643 7.360 -4.869 1.00 0.00 O ATOM 413 CB GLU A 31 2.600 8.912 -2.010 1.00 0.00 C ATOM 414 CG GLU A 31 3.494 7.672 -1.949 1.00 0.00 C ATOM 415 CD GLU A 31 4.758 7.946 -1.131 1.00 0.00 C ATOM 416 OE1 GLU A 31 4.686 8.603 -0.082 1.00 0.00 O ATOM 417 OE2 GLU A 31 5.843 7.450 -1.621 1.00 0.00 O ATOM 0 H GLU A 31 1.262 10.921 -2.648 1.00 0.00 H new ATOM 0 HA GLU A 31 3.091 9.233 -4.058 1.00 0.00 H new ATOM 0 HB2 GLU A 31 3.129 9.767 -1.590 1.00 0.00 H new ATOM 0 HB3 GLU A 31 1.712 8.755 -1.398 1.00 0.00 H new ATOM 0 HG2 GLU A 31 2.942 6.843 -1.506 1.00 0.00 H new ATOM 0 HG3 GLU A 31 3.769 7.368 -2.959 1.00 0.00 H new ATOM 425 N PHE A 32 0.044 8.114 -3.459 1.00 0.00 N ATOM 426 CA PHE A 32 -0.946 7.137 -3.881 1.00 0.00 C ATOM 427 C PHE A 32 -0.961 6.996 -5.405 1.00 0.00 C ATOM 428 O PHE A 32 -1.317 5.942 -5.930 1.00 0.00 O ATOM 429 CB PHE A 32 -2.309 7.651 -3.415 1.00 0.00 C ATOM 430 CG PHE A 32 -3.497 6.908 -4.029 1.00 0.00 C ATOM 431 CD1 PHE A 32 -3.407 5.576 -4.287 1.00 0.00 C ATOM 432 CD2 PHE A 32 -4.645 7.580 -4.316 1.00 0.00 C ATOM 433 CE1 PHE A 32 -4.509 4.886 -4.857 1.00 0.00 C ATOM 434 CE2 PHE A 32 -5.747 6.890 -4.885 1.00 0.00 C ATOM 435 CZ PHE A 32 -5.656 5.558 -5.144 1.00 0.00 C ATOM 0 H PHE A 32 -0.274 8.758 -2.735 1.00 0.00 H new ATOM 0 HA PHE A 32 -0.712 6.162 -3.454 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -2.365 7.570 -2.329 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -2.390 8.710 -3.660 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -2.496 5.042 -4.058 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.717 8.638 -4.111 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -4.437 3.828 -5.063 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -6.658 7.423 -5.112 1.00 0.00 H new ATOM 0 HZ PHE A 32 -6.495 5.034 -5.578 1.00 0.00 H new ATOM 445 N GLU A 33 -0.570 8.073 -6.071 1.00 0.00 N ATOM 446 CA GLU A 33 -0.535 8.082 -7.523 1.00 0.00 C ATOM 447 C GLU A 33 0.553 7.134 -8.034 1.00 0.00 C ATOM 448 O GLU A 33 0.339 6.401 -8.998 1.00 0.00 O ATOM 449 CB GLU A 33 -0.320 9.499 -8.058 1.00 0.00 C ATOM 450 CG GLU A 33 -1.586 10.026 -8.738 1.00 0.00 C ATOM 451 CD GLU A 33 -2.338 10.994 -7.824 1.00 0.00 C ATOM 452 OE1 GLU A 33 -1.742 11.954 -7.313 1.00 0.00 O ATOM 453 OE2 GLU A 33 -3.587 10.723 -7.651 1.00 0.00 O ATOM 0 H GLU A 33 -0.275 8.945 -5.632 1.00 0.00 H new ATOM 0 HA GLU A 33 -1.499 7.731 -7.892 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -0.040 10.162 -7.240 1.00 0.00 H new ATOM 0 HB3 GLU A 33 0.507 9.502 -8.768 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -1.321 10.530 -9.667 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.235 9.191 -9.002 1.00 0.00 H new ATOM 461 N GLN A 34 1.694 7.178 -7.363 1.00 0.00 N ATOM 462 CA GLN A 34 2.815 6.332 -7.737 1.00 0.00 C ATOM 463 C GLN A 34 2.365 4.874 -7.848 1.00 0.00 C ATOM 464 O GLN A 34 2.825 4.144 -8.725 1.00 0.00 O ATOM 465 CB GLN A 34 3.967 6.477 -6.740 1.00 0.00 C ATOM 466 CG GLN A 34 4.566 7.883 -6.794 1.00 0.00 C ATOM 467 CD GLN A 34 4.771 8.337 -8.241 1.00 0.00 C ATOM 468 OE1 GLN A 34 5.145 7.568 -9.112 1.00 0.00 O ATOM 469 NE2 GLN A 34 4.507 9.624 -8.447 1.00 0.00 N ATOM 0 H GLN A 34 1.867 7.786 -6.563 1.00 0.00 H new ATOM 0 HA GLN A 34 3.180 6.654 -8.712 1.00 0.00 H new ATOM 0 HB2 GLN A 34 3.608 6.269 -5.732 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.739 5.740 -6.962 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.907 8.583 -6.280 1.00 0.00 H new ATOM 0 HG3 GLN A 34 5.520 7.896 -6.266 1.00 0.00 H new ATOM 0 HE21 GLN A 34 4.198 10.211 -7.673 1.00 0.00 H new ATOM 0 HE22 GLN A 34 4.614 10.024 -9.379 1.00 0.00 H new ATOM 478 N CYS A 35 1.473 4.493 -6.946 1.00 0.00 N ATOM 479 CA CYS A 35 0.956 3.135 -6.932 1.00 0.00 C ATOM 480 C CYS A 35 -0.259 3.074 -7.859 1.00 0.00 C ATOM 481 O CYS A 35 -1.302 2.538 -7.487 1.00 0.00 O ATOM 482 CB CYS A 35 0.615 2.674 -5.513 1.00 0.00 C ATOM 483 SG CYS A 35 1.601 3.467 -4.191 1.00 0.00 S ATOM 0 H CYS A 35 1.095 5.101 -6.219 1.00 0.00 H new ATOM 0 HA CYS A 35 1.722 2.448 -7.293 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.441 2.870 -5.326 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.755 1.595 -5.453 1.00 0.00 H new ATOM 0 HG CYS A 35 1.228 3.005 -3.035 1.00 0.00 H new ATOM 488 N GLN A 36 -0.084 3.630 -9.049 1.00 0.00 N ATOM 489 CA GLN A 36 -1.154 3.645 -10.033 1.00 0.00 C ATOM 490 C GLN A 36 -0.573 3.658 -11.448 1.00 0.00 C ATOM 491 O GLN A 36 -0.684 4.656 -12.159 1.00 0.00 O ATOM 492 CB GLN A 36 -2.085 4.838 -9.811 1.00 0.00 C ATOM 493 CG GLN A 36 -3.543 4.384 -9.711 1.00 0.00 C ATOM 494 CD GLN A 36 -4.281 5.148 -8.609 1.00 0.00 C ATOM 495 OE1 GLN A 36 -4.210 6.471 -8.728 1.00 0.00 O flip ATOM 496 NE2 GLN A 36 -4.875 4.575 -7.711 1.00 0.00 N flip ATOM 0 H GLN A 36 0.782 4.073 -9.354 1.00 0.00 H new ATOM 0 HA GLN A 36 -1.745 2.737 -9.913 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -1.800 5.362 -8.898 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -1.976 5.546 -10.632 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.043 4.543 -10.666 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -3.581 3.314 -9.505 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -4.890 3.556 -7.679 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -5.357 5.115 -6.992 1.00 0.00 H new ATOM 505 N SER A 37 0.035 2.539 -11.814 1.00 0.00 N ATOM 506 CA SER A 37 0.633 2.410 -13.132 1.00 0.00 C ATOM 507 C SER A 37 1.042 0.956 -13.381 1.00 0.00 C ATOM 508 O SER A 37 0.409 0.256 -14.170 1.00 0.00 O ATOM 509 CB SER A 37 1.843 3.334 -13.281 1.00 0.00 C ATOM 510 OG SER A 37 1.636 4.329 -14.280 1.00 0.00 O ATOM 0 H SER A 37 0.126 1.714 -11.221 1.00 0.00 H new ATOM 0 HA SER A 37 -0.109 2.705 -13.874 1.00 0.00 H new ATOM 0 HB2 SER A 37 2.050 3.817 -12.326 1.00 0.00 H new ATOM 0 HB3 SER A 37 2.722 2.742 -13.536 1.00 0.00 H new ATOM 0 HG SER A 37 2.430 4.899 -14.343 1.00 0.00 H new ATOM 516 N CYS A 38 2.097 0.546 -12.693 1.00 0.00 N ATOM 517 CA CYS A 38 2.597 -0.811 -12.829 1.00 0.00 C ATOM 518 C CYS A 38 1.586 -1.763 -12.188 1.00 0.00 C ATOM 519 O CYS A 38 1.694 -2.980 -12.333 1.00 0.00 O ATOM 520 CB CYS A 38 3.992 -0.964 -12.217 1.00 0.00 C ATOM 521 SG CYS A 38 4.993 0.528 -12.562 1.00 0.00 S ATOM 0 H CYS A 38 2.619 1.130 -12.040 1.00 0.00 H new ATOM 0 HA CYS A 38 2.706 -1.056 -13.885 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.911 -1.117 -11.141 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.484 -1.845 -12.628 1.00 0.00 H new ATOM 0 HG CYS A 38 6.174 0.389 -12.037 1.00 0.00 H new ATOM 526 N HIS A 39 0.624 -1.173 -11.493 1.00 0.00 N ATOM 527 CA HIS A 39 -0.407 -1.953 -10.829 1.00 0.00 C ATOM 528 C HIS A 39 -1.772 -1.619 -11.433 1.00 0.00 C ATOM 529 O HIS A 39 -2.215 -2.274 -12.376 1.00 0.00 O ATOM 530 CB HIS A 39 -0.360 -1.739 -9.315 1.00 0.00 C ATOM 531 CG HIS A 39 0.882 -2.288 -8.655 1.00 0.00 C ATOM 532 ND1 HIS A 39 1.216 -3.631 -8.686 1.00 0.00 N ATOM 533 CD2 HIS A 39 1.867 -1.663 -7.949 1.00 0.00 C ATOM 534 CE1 HIS A 39 2.352 -3.795 -8.023 1.00 0.00 C ATOM 535 NE2 HIS A 39 2.754 -2.574 -7.567 1.00 0.00 N ATOM 0 H HIS A 39 0.537 -0.164 -11.375 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.226 -3.015 -10.993 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -0.428 -0.671 -9.107 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.235 -2.207 -8.865 1.00 0.00 H new ATOM 0 HD2 HIS A 39 1.917 -0.605 -7.736 1.00 0.00 H new ATOM 0 HE1 HIS A 39 2.869 -4.731 -7.871 1.00 0.00 H new ATOM 0 HE2 HIS A 39 3.597 -2.391 -7.022 1.00 0.00 H new ATOM 543 N GLY A 40 -2.401 -0.601 -10.866 1.00 0.00 N ATOM 544 CA GLY A 40 -3.707 -0.172 -11.337 1.00 0.00 C ATOM 545 C GLY A 40 -4.456 0.600 -10.248 1.00 0.00 C ATOM 546 O GLY A 40 -3.842 1.132 -9.325 1.00 0.00 O ATOM 0 H GLY A 40 -2.031 -0.060 -10.084 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -3.591 0.457 -12.219 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -4.292 -1.041 -11.640 1.00 0.00 H new ATOM 550 N SER A 41 -5.773 0.636 -10.392 1.00 0.00 N ATOM 551 CA SER A 41 -6.612 1.333 -9.433 1.00 0.00 C ATOM 552 C SER A 41 -7.368 0.323 -8.568 1.00 0.00 C ATOM 553 O SER A 41 -7.756 -0.742 -9.046 1.00 0.00 O ATOM 554 CB SER A 41 -7.596 2.268 -10.139 1.00 0.00 C ATOM 555 OG SER A 41 -8.562 2.805 -9.239 1.00 0.00 O ATOM 0 H SER A 41 -6.279 0.193 -11.159 1.00 0.00 H new ATOM 0 HA SER A 41 -5.970 1.940 -8.795 1.00 0.00 H new ATOM 0 HB2 SER A 41 -7.047 3.083 -10.610 1.00 0.00 H new ATOM 0 HB3 SER A 41 -8.105 1.725 -10.935 1.00 0.00 H new ATOM 0 HG SER A 41 -9.170 3.398 -9.728 1.00 0.00 H new ATOM 561 N LEU A 42 -7.555 0.693 -7.309 1.00 0.00 N ATOM 562 CA LEU A 42 -8.257 -0.168 -6.373 1.00 0.00 C ATOM 563 C LEU A 42 -9.631 -0.523 -6.945 1.00 0.00 C ATOM 564 O LEU A 42 -10.109 -1.643 -6.772 1.00 0.00 O ATOM 565 CB LEU A 42 -8.318 0.482 -4.989 1.00 0.00 C ATOM 566 CG LEU A 42 -6.972 0.864 -4.368 1.00 0.00 C ATOM 567 CD1 LEU A 42 -7.070 2.197 -3.623 1.00 0.00 C ATOM 568 CD2 LEU A 42 -6.445 -0.257 -3.470 1.00 0.00 C ATOM 0 H LEU A 42 -7.232 1.577 -6.916 1.00 0.00 H new ATOM 0 HA LEU A 42 -7.715 -1.104 -6.237 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -8.932 1.380 -5.058 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -8.828 -0.202 -4.310 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.250 0.998 -5.174 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.100 2.445 -3.191 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -7.369 2.981 -4.318 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -7.811 2.116 -2.828 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -5.488 0.040 -3.041 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -7.159 -0.447 -2.668 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -6.313 -1.164 -4.060 1.00 0.00 H new ATOM 580 N ALA A 43 -10.227 0.451 -7.616 1.00 0.00 N ATOM 581 CA ALA A 43 -11.536 0.255 -8.215 1.00 0.00 C ATOM 582 C ALA A 43 -11.413 -0.713 -9.394 1.00 0.00 C ATOM 583 O ALA A 43 -12.418 -1.123 -9.972 1.00 0.00 O ATOM 584 CB ALA A 43 -12.116 1.609 -8.631 1.00 0.00 C ATOM 0 H ALA A 43 -9.827 1.379 -7.758 1.00 0.00 H new ATOM 0 HA ALA A 43 -12.225 -0.187 -7.495 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -13.098 1.462 -9.080 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -12.211 2.249 -7.754 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -11.453 2.082 -9.355 1.00 0.00 H new ATOM 590 N GLU A 44 -10.173 -1.049 -9.715 1.00 0.00 N ATOM 591 CA GLU A 44 -9.905 -1.961 -10.814 1.00 0.00 C ATOM 592 C GLU A 44 -9.162 -3.199 -10.308 1.00 0.00 C ATOM 593 O GLU A 44 -8.458 -3.859 -11.070 1.00 0.00 O ATOM 594 CB GLU A 44 -9.117 -1.264 -11.925 1.00 0.00 C ATOM 595 CG GLU A 44 -10.052 -0.755 -13.024 1.00 0.00 C ATOM 596 CD GLU A 44 -9.257 -0.157 -14.187 1.00 0.00 C ATOM 597 OE1 GLU A 44 -8.928 -0.872 -15.146 1.00 0.00 O ATOM 598 OE2 GLU A 44 -8.981 1.097 -14.071 1.00 0.00 O ATOM 0 H GLU A 44 -9.342 -0.706 -9.233 1.00 0.00 H new ATOM 0 HA GLU A 44 -10.858 -2.281 -11.235 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -8.553 -0.430 -11.507 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -8.392 -1.957 -12.352 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -10.673 -1.574 -13.386 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -10.725 -0.002 -12.614 1.00 0.00 H new ATOM 606 N MET A 45 -9.345 -3.476 -9.026 1.00 0.00 N ATOM 607 CA MET A 45 -8.700 -4.623 -8.409 1.00 0.00 C ATOM 608 C MET A 45 -9.735 -5.657 -7.959 1.00 0.00 C ATOM 609 O MET A 45 -10.920 -5.524 -8.258 1.00 0.00 O ATOM 610 CB MET A 45 -7.882 -4.161 -7.201 1.00 0.00 C ATOM 611 CG MET A 45 -6.683 -3.318 -7.641 1.00 0.00 C ATOM 612 SD MET A 45 -5.345 -3.503 -6.474 1.00 0.00 S ATOM 613 CE MET A 45 -4.316 -2.129 -6.962 1.00 0.00 C ATOM 0 H MET A 45 -9.931 -2.926 -8.397 1.00 0.00 H new ATOM 0 HA MET A 45 -8.045 -5.088 -9.146 1.00 0.00 H new ATOM 0 HB2 MET A 45 -8.514 -3.579 -6.530 1.00 0.00 H new ATOM 0 HB3 MET A 45 -7.535 -5.028 -6.639 1.00 0.00 H new ATOM 0 HG2 MET A 45 -6.356 -3.627 -8.634 1.00 0.00 H new ATOM 0 HG3 MET A 45 -6.972 -2.269 -7.712 1.00 0.00 H new ATOM 0 HE1 MET A 45 -3.429 -2.096 -6.330 1.00 0.00 H new ATOM 0 HE2 MET A 45 -4.016 -2.251 -8.003 1.00 0.00 H new ATOM 0 HE3 MET A 45 -4.874 -1.199 -6.852 1.00 0.00 H new ATOM 623 N ASP A 46 -9.248 -6.663 -7.248 1.00 0.00 N ATOM 624 CA ASP A 46 -10.115 -7.719 -6.755 1.00 0.00 C ATOM 625 C ASP A 46 -11.306 -7.096 -6.024 1.00 0.00 C ATOM 626 O ASP A 46 -11.403 -5.874 -5.917 1.00 0.00 O ATOM 627 CB ASP A 46 -9.375 -8.623 -5.767 1.00 0.00 C ATOM 628 CG ASP A 46 -7.986 -8.131 -5.355 1.00 0.00 C ATOM 629 OD1 ASP A 46 -7.655 -8.080 -4.161 1.00 0.00 O ATOM 630 OD2 ASP A 46 -7.219 -7.784 -6.332 1.00 0.00 O ATOM 0 H ASP A 46 -8.264 -6.769 -7.002 1.00 0.00 H new ATOM 0 HA ASP A 46 -10.444 -8.311 -7.609 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -9.986 -8.733 -4.871 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -9.276 -9.615 -6.209 1.00 0.00 H new ATOM 636 N ASP A 47 -12.183 -7.963 -5.541 1.00 0.00 N ATOM 637 CA ASP A 47 -13.363 -7.512 -4.823 1.00 0.00 C ATOM 638 C ASP A 47 -12.994 -7.234 -3.365 1.00 0.00 C ATOM 639 O ASP A 47 -13.867 -6.984 -2.536 1.00 0.00 O ATOM 640 CB ASP A 47 -14.458 -8.581 -4.838 1.00 0.00 C ATOM 641 CG ASP A 47 -15.404 -8.522 -6.039 1.00 0.00 C ATOM 642 OD1 ASP A 47 -14.988 -8.722 -7.190 1.00 0.00 O ATOM 643 OD2 ASP A 47 -16.633 -8.253 -5.752 1.00 0.00 O ATOM 0 H ASP A 47 -12.100 -8.976 -5.633 1.00 0.00 H new ATOM 0 HA ASP A 47 -13.731 -6.611 -5.313 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -13.986 -9.563 -4.814 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -15.047 -8.489 -3.926 1.00 0.00 H new ATOM 649 N ASN A 48 -11.697 -7.287 -3.096 1.00 0.00 N ATOM 650 CA ASN A 48 -11.201 -7.044 -1.752 1.00 0.00 C ATOM 651 C ASN A 48 -10.643 -5.622 -1.669 1.00 0.00 C ATOM 652 O ASN A 48 -10.680 -4.997 -0.610 1.00 0.00 O ATOM 653 CB ASN A 48 -10.074 -8.016 -1.397 1.00 0.00 C ATOM 654 CG ASN A 48 -10.506 -9.465 -1.631 1.00 0.00 C ATOM 655 OD1 ASN A 48 -11.650 -9.757 -1.938 1.00 0.00 O ATOM 656 ND2 ASN A 48 -9.529 -10.353 -1.470 1.00 0.00 N ATOM 0 H ASN A 48 -10.975 -7.495 -3.786 1.00 0.00 H new ATOM 0 HA ASN A 48 -12.029 -7.182 -1.056 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -9.194 -7.793 -2.000 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -9.788 -7.882 -0.354 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -9.716 -11.347 -1.604 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -8.593 -10.040 -1.212 1.00 0.00 H new ATOM 663 N HIS A 49 -10.138 -5.152 -2.800 1.00 0.00 N ATOM 664 CA HIS A 49 -9.572 -3.815 -2.868 1.00 0.00 C ATOM 665 C HIS A 49 -10.664 -2.815 -3.253 1.00 0.00 C ATOM 666 O HIS A 49 -10.673 -1.683 -2.771 1.00 0.00 O ATOM 667 CB HIS A 49 -8.374 -3.780 -3.819 1.00 0.00 C ATOM 668 CG HIS A 49 -7.128 -4.423 -3.260 1.00 0.00 C ATOM 669 ND1 HIS A 49 -6.925 -5.792 -3.263 1.00 0.00 N ATOM 670 CD2 HIS A 49 -6.022 -3.872 -2.682 1.00 0.00 C ATOM 671 CE1 HIS A 49 -5.748 -6.042 -2.709 1.00 0.00 C ATOM 672 NE2 HIS A 49 -5.190 -4.851 -2.349 1.00 0.00 N ATOM 0 H HIS A 49 -10.109 -5.673 -3.677 1.00 0.00 H new ATOM 0 HA HIS A 49 -9.192 -3.526 -1.888 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -8.645 -4.283 -4.747 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -8.153 -2.743 -4.071 1.00 0.00 H new ATOM 0 HD1 HIS A 49 -7.572 -6.490 -3.630 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -5.852 -2.817 -2.522 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -5.308 -7.018 -2.567 1.00 0.00 H new ATOM 680 N LYS A 50 -11.558 -3.268 -4.120 1.00 0.00 N ATOM 681 CA LYS A 50 -12.652 -2.427 -4.575 1.00 0.00 C ATOM 682 C LYS A 50 -13.370 -1.830 -3.363 1.00 0.00 C ATOM 683 O LYS A 50 -13.414 -0.618 -3.163 1.00 0.00 O ATOM 684 CB LYS A 50 -13.575 -3.209 -5.512 1.00 0.00 C ATOM 685 CG LYS A 50 -14.945 -2.536 -5.620 1.00 0.00 C ATOM 686 CD LYS A 50 -15.340 -2.330 -7.084 1.00 0.00 C ATOM 687 CE LYS A 50 -14.979 -3.554 -7.927 1.00 0.00 C ATOM 688 NZ LYS A 50 -15.914 -3.694 -9.066 1.00 0.00 N ATOM 0 H LYS A 50 -11.547 -4.207 -4.519 1.00 0.00 H new ATOM 0 HA LYS A 50 -12.271 -1.592 -5.163 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -13.121 -3.279 -6.501 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -13.694 -4.228 -5.144 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -15.695 -3.148 -5.120 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -14.924 -1.575 -5.106 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -16.411 -2.140 -7.152 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -14.835 -1.449 -7.480 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -13.958 -3.460 -8.297 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -15.013 -4.451 -7.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -15.654 -4.530 -9.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -16.884 -3.806 -8.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -15.862 -2.845 -9.664 1.00 0.00 H new ATOM 701 N PRO A 51 -13.938 -2.722 -2.548 1.00 0.00 N ATOM 702 CA PRO A 51 -14.665 -2.379 -1.345 1.00 0.00 C ATOM 703 C PRO A 51 -14.170 -1.043 -0.811 1.00 0.00 C ATOM 704 O PRO A 51 -14.995 -0.203 -0.455 1.00 0.00 O ATOM 705 CB PRO A 51 -14.355 -3.509 -0.365 1.00 0.00 C ATOM 706 CG PRO A 51 -14.233 -4.755 -1.389 1.00 0.00 C ATOM 707 CD PRO A 51 -13.906 -4.154 -2.754 1.00 0.00 C ATOM 0 HA PRO A 51 -15.737 -2.276 -1.513 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -13.433 -3.336 0.190 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -15.148 -3.651 0.369 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -13.452 -5.446 -1.071 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -15.164 -5.321 -1.426 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -12.927 -4.481 -3.105 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -14.633 -4.461 -3.505 1.00 0.00 H new ATOM 715 N HIS A 52 -12.857 -0.872 -0.766 1.00 0.00 N ATOM 716 CA HIS A 52 -12.280 0.367 -0.271 1.00 0.00 C ATOM 717 C HIS A 52 -12.295 1.419 -1.383 1.00 0.00 C ATOM 718 O HIS A 52 -12.907 2.475 -1.234 1.00 0.00 O ATOM 719 CB HIS A 52 -10.881 0.126 0.298 1.00 0.00 C ATOM 720 CG HIS A 52 -10.852 -0.817 1.477 1.00 0.00 C ATOM 721 ND1 HIS A 52 -10.246 -2.060 1.429 1.00 0.00 N ATOM 722 CD2 HIS A 52 -11.360 -0.685 2.737 1.00 0.00 C ATOM 723 CE1 HIS A 52 -10.389 -2.642 2.610 1.00 0.00 C ATOM 724 NE2 HIS A 52 -11.080 -1.789 3.419 1.00 0.00 N ATOM 0 H HIS A 52 -12.176 -1.570 -1.064 1.00 0.00 H new ATOM 0 HA HIS A 52 -12.882 0.750 0.553 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -10.243 -0.274 -0.490 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -10.453 1.082 0.600 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -9.770 -2.460 0.621 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -11.898 0.172 3.115 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -10.023 -3.620 2.884 1.00 0.00 H new ATOM 732 N ASP A 53 -11.614 1.092 -2.471 1.00 0.00 N ATOM 733 CA ASP A 53 -11.541 1.996 -3.607 1.00 0.00 C ATOM 734 C ASP A 53 -11.808 3.426 -3.134 1.00 0.00 C ATOM 735 O ASP A 53 -12.948 3.887 -3.154 1.00 0.00 O ATOM 736 CB ASP A 53 -12.592 1.642 -4.661 1.00 0.00 C ATOM 737 CG ASP A 53 -14.043 1.751 -4.188 1.00 0.00 C ATOM 738 OD1 ASP A 53 -14.337 1.614 -2.991 1.00 0.00 O ATOM 739 OD2 ASP A 53 -14.903 1.990 -5.119 1.00 0.00 O ATOM 0 H ASP A 53 -11.108 0.214 -2.591 1.00 0.00 H new ATOM 0 HA ASP A 53 -10.547 1.907 -4.045 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -12.456 2.296 -5.522 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -12.413 0.623 -5.003 1.00 0.00 H new ATOM 745 N GLY A 54 -10.738 4.088 -2.718 1.00 0.00 N ATOM 746 CA GLY A 54 -10.843 5.456 -2.241 1.00 0.00 C ATOM 747 C GLY A 54 -11.246 5.492 -0.765 1.00 0.00 C ATOM 748 O GLY A 54 -12.297 6.028 -0.418 1.00 0.00 O ATOM 0 H GLY A 54 -9.794 3.702 -2.702 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -9.889 5.966 -2.374 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -11.579 5.997 -2.836 1.00 0.00 H new ATOM 752 N LEU A 55 -10.389 4.915 0.064 1.00 0.00 N ATOM 753 CA LEU A 55 -10.642 4.875 1.494 1.00 0.00 C ATOM 754 C LEU A 55 -9.319 5.030 2.246 1.00 0.00 C ATOM 755 O LEU A 55 -9.213 5.845 3.161 1.00 0.00 O ATOM 756 CB LEU A 55 -11.416 3.609 1.865 1.00 0.00 C ATOM 757 CG LEU A 55 -12.928 3.772 2.033 1.00 0.00 C ATOM 758 CD1 LEU A 55 -13.553 2.510 2.631 1.00 0.00 C ATOM 759 CD2 LEU A 55 -13.257 5.019 2.856 1.00 0.00 C ATOM 0 H LEU A 55 -9.518 4.471 -0.227 1.00 0.00 H new ATOM 0 HA LEU A 55 -11.278 5.709 1.792 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -11.235 2.858 1.096 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -11.007 3.217 2.796 1.00 0.00 H new ATOM 0 HG LEU A 55 -13.368 3.912 1.046 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -14.628 2.653 2.740 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -13.364 1.663 1.971 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -13.112 2.314 3.608 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -14.338 5.111 2.960 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -12.803 4.934 3.843 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -12.865 5.902 2.351 1.00 0.00 H new ATOM 771 N LEU A 56 -8.343 4.235 1.833 1.00 0.00 N ATOM 772 CA LEU A 56 -7.032 4.273 2.457 1.00 0.00 C ATOM 773 C LEU A 56 -5.966 3.931 1.414 1.00 0.00 C ATOM 774 O LEU A 56 -6.115 2.971 0.660 1.00 0.00 O ATOM 775 CB LEU A 56 -6.998 3.368 3.690 1.00 0.00 C ATOM 776 CG LEU A 56 -7.015 1.863 3.419 1.00 0.00 C ATOM 777 CD1 LEU A 56 -6.117 1.117 4.407 1.00 0.00 C ATOM 778 CD2 LEU A 56 -8.446 1.321 3.424 1.00 0.00 C ATOM 0 H LEU A 56 -8.434 3.560 1.073 1.00 0.00 H new ATOM 0 HA LEU A 56 -6.813 5.277 2.821 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -6.102 3.603 4.264 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -7.853 3.613 4.320 1.00 0.00 H new ATOM 0 HG LEU A 56 -6.609 1.692 2.422 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -6.148 0.049 4.192 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -5.093 1.477 4.311 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -6.470 1.292 5.423 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -8.430 0.249 3.229 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -8.902 1.506 4.397 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -9.027 1.822 2.650 1.00 0.00 H new ATOM 790 N MET A 57 -4.913 4.735 1.405 1.00 0.00 N ATOM 791 CA MET A 57 -3.822 4.530 0.467 1.00 0.00 C ATOM 792 C MET A 57 -3.270 3.106 0.571 1.00 0.00 C ATOM 793 O MET A 57 -3.541 2.402 1.543 1.00 0.00 O ATOM 794 CB MET A 57 -2.704 5.533 0.756 1.00 0.00 C ATOM 795 CG MET A 57 -2.915 6.830 -0.027 1.00 0.00 C ATOM 796 SD MET A 57 -3.779 8.021 0.985 1.00 0.00 S ATOM 797 CE MET A 57 -3.844 9.400 -0.147 1.00 0.00 C ATOM 0 H MET A 57 -4.792 5.530 2.033 1.00 0.00 H new ATOM 0 HA MET A 57 -4.204 4.679 -0.543 1.00 0.00 H new ATOM 0 HB2 MET A 57 -2.672 5.750 1.824 1.00 0.00 H new ATOM 0 HB3 MET A 57 -1.741 5.096 0.491 1.00 0.00 H new ATOM 0 HG2 MET A 57 -1.953 7.236 -0.340 1.00 0.00 H new ATOM 0 HG3 MET A 57 -3.486 6.628 -0.933 1.00 0.00 H new ATOM 0 HE1 MET A 57 -3.490 10.300 0.355 1.00 0.00 H new ATOM 0 HE2 MET A 57 -3.211 9.193 -1.010 1.00 0.00 H new ATOM 0 HE3 MET A 57 -4.871 9.550 -0.479 1.00 0.00 H new ATOM 807 N CYS A 58 -2.507 2.726 -0.443 1.00 0.00 N ATOM 808 CA CYS A 58 -1.915 1.400 -0.478 1.00 0.00 C ATOM 809 C CYS A 58 -1.087 1.210 0.795 1.00 0.00 C ATOM 810 O CYS A 58 -1.462 0.437 1.675 1.00 0.00 O ATOM 811 CB CYS A 58 -1.079 1.186 -1.741 1.00 0.00 C ATOM 812 SG CYS A 58 -1.884 1.723 -3.294 1.00 0.00 S ATOM 0 H CYS A 58 -2.285 3.313 -1.247 1.00 0.00 H new ATOM 0 HA CYS A 58 -2.703 0.648 -0.513 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -0.137 1.724 -1.632 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -0.834 0.127 -1.823 1.00 0.00 H new ATOM 0 HG CYS A 58 -1.313 1.137 -4.304 1.00 0.00 H new ATOM 817 N ALA A 59 0.025 1.928 0.851 1.00 0.00 N ATOM 818 CA ALA A 59 0.910 1.849 2.001 1.00 0.00 C ATOM 819 C ALA A 59 0.072 1.748 3.277 1.00 0.00 C ATOM 820 O ALA A 59 0.326 0.894 4.125 1.00 0.00 O ATOM 821 CB ALA A 59 1.845 3.059 2.010 1.00 0.00 C ATOM 0 H ALA A 59 0.334 2.567 0.119 1.00 0.00 H new ATOM 0 HA ALA A 59 1.534 0.957 1.945 1.00 0.00 H new ATOM 0 HB1 ALA A 59 2.509 3.000 2.873 1.00 0.00 H new ATOM 0 HB2 ALA A 59 2.438 3.067 1.096 1.00 0.00 H new ATOM 0 HB3 ALA A 59 1.255 3.974 2.068 1.00 0.00 H new ATOM 827 N ASP A 60 -0.909 2.633 3.374 1.00 0.00 N ATOM 828 CA ASP A 60 -1.785 2.655 4.533 1.00 0.00 C ATOM 829 C ASP A 60 -2.076 1.219 4.974 1.00 0.00 C ATOM 830 O ASP A 60 -2.287 0.960 6.158 1.00 0.00 O ATOM 831 CB ASP A 60 -3.118 3.329 4.203 1.00 0.00 C ATOM 832 CG ASP A 60 -3.542 4.434 5.172 1.00 0.00 C ATOM 833 OD1 ASP A 60 -4.619 4.369 5.784 1.00 0.00 O ATOM 834 OD2 ASP A 60 -2.703 5.407 5.290 1.00 0.00 O ATOM 0 H ASP A 60 -1.117 3.340 2.669 1.00 0.00 H new ATOM 0 HA ASP A 60 -1.285 3.214 5.324 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -3.056 3.751 3.200 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -3.897 2.567 4.181 1.00 0.00 H new ATOM 840 N CYS A 61 -2.080 0.324 3.997 1.00 0.00 N ATOM 841 CA CYS A 61 -2.342 -1.079 4.270 1.00 0.00 C ATOM 842 C CYS A 61 -1.040 -1.858 4.076 1.00 0.00 C ATOM 843 O CYS A 61 -0.625 -2.609 4.957 1.00 0.00 O ATOM 844 CB CYS A 61 -3.470 -1.625 3.391 1.00 0.00 C ATOM 845 SG CYS A 61 -4.964 -1.923 4.403 1.00 0.00 S ATOM 0 H CYS A 61 -1.906 0.543 3.016 1.00 0.00 H new ATOM 0 HA CYS A 61 -2.683 -1.194 5.299 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -3.696 -0.917 2.594 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -3.153 -2.552 2.913 1.00 0.00 H new ATOM 0 HG CYS A 61 -5.916 -2.384 3.647 1.00 0.00 H new ATOM 850 N HIS A 62 -0.431 -1.651 2.918 1.00 0.00 N ATOM 851 CA HIS A 62 0.816 -2.325 2.597 1.00 0.00 C ATOM 852 C HIS A 62 1.994 -1.498 3.116 1.00 0.00 C ATOM 853 O HIS A 62 2.865 -1.099 2.344 1.00 0.00 O ATOM 854 CB HIS A 62 0.909 -2.612 1.097 1.00 0.00 C ATOM 855 CG HIS A 62 -0.183 -3.517 0.577 1.00 0.00 C ATOM 856 ND1 HIS A 62 -0.360 -4.814 1.027 1.00 0.00 N ATOM 857 CD2 HIS A 62 -1.151 -3.298 -0.358 1.00 0.00 C ATOM 858 CE1 HIS A 62 -1.391 -5.342 0.384 1.00 0.00 C ATOM 859 NE2 HIS A 62 -1.880 -4.402 -0.474 1.00 0.00 N ATOM 0 H HIS A 62 -0.778 -1.026 2.190 1.00 0.00 H new ATOM 0 HA HIS A 62 0.848 -3.294 3.096 1.00 0.00 H new ATOM 0 HB2 HIS A 62 0.874 -1.668 0.554 1.00 0.00 H new ATOM 0 HB3 HIS A 62 1.876 -3.067 0.884 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -1.300 -2.382 -0.911 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -1.777 -6.342 0.516 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -2.675 -4.526 -1.101 1.00 0.00 H new ATOM 867 N ALA A 63 1.983 -1.265 4.420 1.00 0.00 N ATOM 868 CA ALA A 63 3.040 -0.493 5.051 1.00 0.00 C ATOM 869 C ALA A 63 4.386 -0.880 4.436 1.00 0.00 C ATOM 870 O ALA A 63 5.004 -1.880 4.795 1.00 0.00 O ATOM 871 CB ALA A 63 3.004 -0.718 6.564 1.00 0.00 C ATOM 0 H ALA A 63 1.259 -1.597 5.057 1.00 0.00 H new ATOM 0 HA ALA A 63 2.892 0.573 4.876 1.00 0.00 H new ATOM 0 HB1 ALA A 63 3.797 -0.139 7.037 1.00 0.00 H new ATOM 0 HB2 ALA A 63 2.038 -0.399 6.956 1.00 0.00 H new ATOM 0 HB3 ALA A 63 3.151 -1.777 6.778 1.00 0.00 H new ATOM 877 N PRO A 64 4.832 -0.053 3.488 1.00 0.00 N ATOM 878 CA PRO A 64 6.080 -0.226 2.775 1.00 0.00 C ATOM 879 C PRO A 64 7.243 -0.123 3.750 1.00 0.00 C ATOM 880 O PRO A 64 8.038 -1.059 3.828 1.00 0.00 O ATOM 881 CB PRO A 64 6.112 0.915 1.760 1.00 0.00 C ATOM 882 CG PRO A 64 4.631 1.373 1.619 1.00 0.00 C ATOM 883 CD PRO A 64 4.131 1.132 3.041 1.00 0.00 C ATOM 0 HA PRO A 64 6.160 -1.198 2.287 1.00 0.00 H new ATOM 0 HB2 PRO A 64 6.746 1.732 2.105 1.00 0.00 H new ATOM 0 HB3 PRO A 64 6.514 0.581 0.804 1.00 0.00 H new ATOM 0 HG2 PRO A 64 4.546 2.418 1.321 1.00 0.00 H new ATOM 0 HG3 PRO A 64 4.084 0.786 0.882 1.00 0.00 H new ATOM 0 HD2 PRO A 64 4.346 1.985 3.685 1.00 0.00 H new ATOM 0 HD3 PRO A 64 3.051 0.983 3.060 1.00 0.00 H new ATOM 891 N HIS A 65 7.324 0.992 4.462 1.00 0.00 N ATOM 892 CA HIS A 65 8.398 1.191 5.420 1.00 0.00 C ATOM 893 C HIS A 65 8.052 0.487 6.734 1.00 0.00 C ATOM 894 O HIS A 65 7.948 1.129 7.778 1.00 0.00 O ATOM 895 CB HIS A 65 8.691 2.681 5.606 1.00 0.00 C ATOM 896 CG HIS A 65 9.373 3.325 4.423 1.00 0.00 C ATOM 897 ND1 HIS A 65 10.553 2.844 3.884 1.00 0.00 N ATOM 898 CD2 HIS A 65 9.027 4.416 3.680 1.00 0.00 C ATOM 899 CE1 HIS A 65 10.894 3.618 2.864 1.00 0.00 C ATOM 900 NE2 HIS A 65 9.947 4.592 2.740 1.00 0.00 N ATOM 0 H HIS A 65 6.664 1.766 4.394 1.00 0.00 H new ATOM 0 HA HIS A 65 9.316 0.744 5.039 1.00 0.00 H new ATOM 0 HB2 HIS A 65 7.754 3.203 5.801 1.00 0.00 H new ATOM 0 HB3 HIS A 65 9.318 2.810 6.488 1.00 0.00 H new ATOM 0 HD2 HIS A 65 8.153 5.032 3.831 1.00 0.00 H new ATOM 0 HE1 HIS A 65 11.768 3.499 2.241 1.00 0.00 H new ATOM 0 HE2 HIS A 65 9.946 5.334 2.040 1.00 0.00 H new ATOM 908 N GLU A 66 7.882 -0.824 6.638 1.00 0.00 N ATOM 909 CA GLU A 66 7.549 -1.622 7.806 1.00 0.00 C ATOM 910 C GLU A 66 7.229 -3.060 7.392 1.00 0.00 C ATOM 911 O GLU A 66 7.894 -3.998 7.831 1.00 0.00 O ATOM 912 CB GLU A 66 6.383 -1.003 8.580 1.00 0.00 C ATOM 913 CG GLU A 66 6.740 -0.822 10.057 1.00 0.00 C ATOM 914 CD GLU A 66 5.559 -0.244 10.839 1.00 0.00 C ATOM 915 OE1 GLU A 66 4.893 0.685 10.359 1.00 0.00 O ATOM 916 OE2 GLU A 66 5.342 -0.796 11.985 1.00 0.00 O ATOM 0 H GLU A 66 7.969 -1.353 5.770 1.00 0.00 H new ATOM 0 HA GLU A 66 8.414 -1.638 8.469 1.00 0.00 H new ATOM 0 HB2 GLU A 66 6.124 -0.038 8.144 1.00 0.00 H new ATOM 0 HB3 GLU A 66 5.503 -1.640 8.490 1.00 0.00 H new ATOM 0 HG2 GLU A 66 7.030 -1.782 10.485 1.00 0.00 H new ATOM 0 HG3 GLU A 66 7.601 -0.159 10.148 1.00 0.00 H new ATOM 924 N ALA A 67 6.212 -3.189 6.553 1.00 0.00 N ATOM 925 CA ALA A 67 5.797 -4.496 6.075 1.00 0.00 C ATOM 926 C ALA A 67 6.920 -5.108 5.235 1.00 0.00 C ATOM 927 O ALA A 67 7.892 -4.431 4.904 1.00 0.00 O ATOM 928 CB ALA A 67 4.490 -4.362 5.291 1.00 0.00 C ATOM 0 H ALA A 67 5.663 -2.409 6.192 1.00 0.00 H new ATOM 0 HA ALA A 67 5.608 -5.168 6.912 1.00 0.00 H new ATOM 0 HB1 ALA A 67 4.179 -5.343 4.932 1.00 0.00 H new ATOM 0 HB2 ALA A 67 3.717 -3.951 5.940 1.00 0.00 H new ATOM 0 HB3 ALA A 67 4.642 -3.696 4.441 1.00 0.00 H new ATOM 934 N LYS A 68 6.749 -6.383 4.915 1.00 0.00 N ATOM 935 CA LYS A 68 7.737 -7.093 4.120 1.00 0.00 C ATOM 936 C LYS A 68 7.028 -7.864 3.005 1.00 0.00 C ATOM 937 O LYS A 68 6.024 -8.533 3.249 1.00 0.00 O ATOM 938 CB LYS A 68 8.613 -7.972 5.015 1.00 0.00 C ATOM 939 CG LYS A 68 9.061 -7.209 6.263 1.00 0.00 C ATOM 940 CD LYS A 68 8.295 -7.683 7.500 1.00 0.00 C ATOM 941 CE LYS A 68 9.194 -8.515 8.417 1.00 0.00 C ATOM 942 NZ LYS A 68 8.383 -9.446 9.232 1.00 0.00 N ATOM 0 H LYS A 68 5.942 -6.942 5.192 1.00 0.00 H new ATOM 0 HA LYS A 68 8.417 -6.390 3.640 1.00 0.00 H new ATOM 0 HB2 LYS A 68 8.059 -8.864 5.309 1.00 0.00 H new ATOM 0 HB3 LYS A 68 9.487 -8.309 4.457 1.00 0.00 H new ATOM 0 HG2 LYS A 68 10.131 -7.352 6.416 1.00 0.00 H new ATOM 0 HG3 LYS A 68 8.900 -6.141 6.118 1.00 0.00 H new ATOM 0 HD2 LYS A 68 7.910 -6.822 8.046 1.00 0.00 H new ATOM 0 HD3 LYS A 68 7.434 -8.276 7.193 1.00 0.00 H new ATOM 0 HE2 LYS A 68 9.912 -9.076 7.820 1.00 0.00 H new ATOM 0 HE3 LYS A 68 9.767 -7.856 9.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 9.009 -10.003 9.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 7.714 -8.904 9.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 7.855 -10.086 8.605 1.00 0.00 H new ATOM 955 N VAL A 69 7.578 -7.746 1.805 1.00 0.00 N ATOM 956 CA VAL A 69 7.011 -8.424 0.652 1.00 0.00 C ATOM 957 C VAL A 69 6.396 -9.752 1.098 1.00 0.00 C ATOM 958 O VAL A 69 7.043 -10.540 1.786 1.00 0.00 O ATOM 959 CB VAL A 69 8.077 -8.593 -0.432 1.00 0.00 C ATOM 960 CG1 VAL A 69 7.809 -9.841 -1.275 1.00 0.00 C ATOM 961 CG2 VAL A 69 8.165 -7.345 -1.313 1.00 0.00 C ATOM 0 H VAL A 69 8.410 -7.191 1.607 1.00 0.00 H new ATOM 0 HA VAL A 69 6.212 -7.827 0.213 1.00 0.00 H new ATOM 0 HB VAL A 69 9.040 -8.723 0.062 1.00 0.00 H new ATOM 0 HG11 VAL A 69 8.581 -9.937 -2.038 1.00 0.00 H new ATOM 0 HG12 VAL A 69 7.820 -10.722 -0.634 1.00 0.00 H new ATOM 0 HG13 VAL A 69 6.834 -9.754 -1.755 1.00 0.00 H new ATOM 0 HG21 VAL A 69 8.930 -7.491 -2.075 1.00 0.00 H new ATOM 0 HG22 VAL A 69 7.202 -7.170 -1.794 1.00 0.00 H new ATOM 0 HG23 VAL A 69 8.425 -6.483 -0.698 1.00 0.00 H new ATOM 971 N GLY A 70 5.154 -9.960 0.687 1.00 0.00 N ATOM 972 CA GLY A 70 4.444 -11.179 1.036 1.00 0.00 C ATOM 973 C GLY A 70 3.795 -11.061 2.416 1.00 0.00 C ATOM 974 O GLY A 70 3.763 -12.028 3.176 1.00 0.00 O ATOM 0 H GLY A 70 4.621 -9.305 0.115 1.00 0.00 H new ATOM 0 HA2 GLY A 70 3.679 -11.385 0.287 1.00 0.00 H new ATOM 0 HA3 GLY A 70 5.135 -12.022 1.026 1.00 0.00 H new ATOM 978 N GLU A 71 3.295 -9.867 2.699 1.00 0.00 N ATOM 979 CA GLU A 71 2.649 -9.609 3.975 1.00 0.00 C ATOM 980 C GLU A 71 1.128 -9.640 3.815 1.00 0.00 C ATOM 981 O GLU A 71 0.600 -9.226 2.784 1.00 0.00 O ATOM 982 CB GLU A 71 3.112 -8.275 4.564 1.00 0.00 C ATOM 983 CG GLU A 71 2.937 -8.257 6.084 1.00 0.00 C ATOM 984 CD GLU A 71 4.214 -8.720 6.788 1.00 0.00 C ATOM 985 OE1 GLU A 71 4.933 -9.584 6.264 1.00 0.00 O ATOM 986 OE2 GLU A 71 4.451 -8.149 7.920 1.00 0.00 O ATOM 0 H GLU A 71 3.324 -9.067 2.066 1.00 0.00 H new ATOM 0 HA GLU A 71 2.937 -10.396 4.672 1.00 0.00 H new ATOM 0 HB2 GLU A 71 4.159 -8.106 4.313 1.00 0.00 H new ATOM 0 HB3 GLU A 71 2.542 -7.459 4.119 1.00 0.00 H new ATOM 0 HG2 GLU A 71 2.681 -7.250 6.412 1.00 0.00 H new ATOM 0 HG3 GLU A 71 2.107 -8.905 6.366 1.00 0.00 H new ATOM 994 N LYS A 72 0.466 -10.134 4.851 1.00 0.00 N ATOM 995 CA LYS A 72 -0.984 -10.224 4.838 1.00 0.00 C ATOM 996 C LYS A 72 -1.555 -9.352 5.959 1.00 0.00 C ATOM 997 O LYS A 72 -1.758 -9.792 7.089 1.00 0.00 O ATOM 998 CB LYS A 72 -1.431 -11.686 4.908 1.00 0.00 C ATOM 999 CG LYS A 72 -1.290 -12.367 3.546 1.00 0.00 C ATOM 1000 CD LYS A 72 -2.621 -12.974 3.096 1.00 0.00 C ATOM 1001 CE LYS A 72 -2.452 -13.763 1.796 1.00 0.00 C ATOM 1002 NZ LYS A 72 -1.729 -15.029 2.048 1.00 0.00 N ATOM 0 H LYS A 72 0.907 -10.476 5.705 1.00 0.00 H new ATOM 0 HA LYS A 72 -1.381 -9.838 3.899 1.00 0.00 H new ATOM 0 HB2 LYS A 72 -0.833 -12.218 5.648 1.00 0.00 H new ATOM 0 HB3 LYS A 72 -2.468 -11.738 5.239 1.00 0.00 H new ATOM 0 HG2 LYS A 72 -0.948 -11.643 2.807 1.00 0.00 H new ATOM 0 HG3 LYS A 72 -0.531 -13.147 3.602 1.00 0.00 H new ATOM 0 HD2 LYS A 72 -3.008 -13.630 3.876 1.00 0.00 H new ATOM 0 HD3 LYS A 72 -3.356 -12.182 2.952 1.00 0.00 H new ATOM 0 HE2 LYS A 72 -3.430 -13.976 1.363 1.00 0.00 H new ATOM 0 HE3 LYS A 72 -1.905 -13.164 1.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 -1.799 -15.641 1.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 -0.728 -14.824 2.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 -2.151 -15.513 2.867 1.00 0.00 H new ATOM 1015 N PRO A 73 -1.812 -8.088 5.616 1.00 0.00 N ATOM 1016 CA PRO A 73 -2.355 -7.093 6.515 1.00 0.00 C ATOM 1017 C PRO A 73 -3.580 -7.656 7.220 1.00 0.00 C ATOM 1018 O PRO A 73 -4.441 -8.227 6.552 1.00 0.00 O ATOM 1019 CB PRO A 73 -2.733 -5.918 5.616 1.00 0.00 C ATOM 1020 CG PRO A 73 -1.679 -6.025 4.480 1.00 0.00 C ATOM 1021 CD PRO A 73 -1.586 -7.538 4.297 1.00 0.00 C ATOM 0 HA PRO A 73 -1.651 -6.793 7.291 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -3.751 -6.006 5.237 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -2.670 -4.965 6.142 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -2.003 -5.520 3.570 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -0.723 -5.586 4.764 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -2.331 -7.896 3.587 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -0.610 -7.830 3.909 1.00 0.00 H new ATOM 1029 N THR A 74 -3.637 -7.492 8.534 1.00 0.00 N ATOM 1030 CA THR A 74 -4.763 -7.994 9.303 1.00 0.00 C ATOM 1031 C THR A 74 -5.878 -6.947 9.362 1.00 0.00 C ATOM 1032 O THR A 74 -5.610 -5.759 9.533 1.00 0.00 O ATOM 1033 CB THR A 74 -4.247 -8.410 10.681 1.00 0.00 C ATOM 1034 OG1 THR A 74 -3.667 -7.220 11.209 1.00 0.00 O ATOM 1035 CG2 THR A 74 -3.074 -9.389 10.596 1.00 0.00 C ATOM 0 H THR A 74 -2.921 -7.018 9.085 1.00 0.00 H new ATOM 0 HA THR A 74 -5.207 -8.869 8.829 1.00 0.00 H new ATOM 0 HB THR A 74 -5.059 -8.864 11.250 1.00 0.00 H new ATOM 0 HG1 THR A 74 -4.375 -6.632 11.544 1.00 0.00 H new ATOM 0 HG21 THR A 74 -2.746 -9.652 11.602 1.00 0.00 H new ATOM 0 HG22 THR A 74 -3.389 -10.290 10.070 1.00 0.00 H new ATOM 0 HG23 THR A 74 -2.250 -8.923 10.056 1.00 0.00 H new ATOM 1043 N CYS A 75 -7.104 -7.426 9.217 1.00 0.00 N ATOM 1044 CA CYS A 75 -8.260 -6.547 9.252 1.00 0.00 C ATOM 1045 C CYS A 75 -8.399 -5.992 10.671 1.00 0.00 C ATOM 1046 O CYS A 75 -8.667 -4.806 10.854 1.00 0.00 O ATOM 1047 CB CYS A 75 -9.531 -7.265 8.792 1.00 0.00 C ATOM 1048 SG CYS A 75 -9.370 -8.177 7.214 1.00 0.00 S ATOM 0 H CYS A 75 -7.322 -8.412 9.075 1.00 0.00 H new ATOM 0 HA CYS A 75 -8.115 -5.723 8.554 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -9.838 -7.964 9.570 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -10.330 -6.530 8.691 1.00 0.00 H new ATOM 0 HG CYS A 75 -10.545 -8.567 6.816 1.00 0.00 H new ATOM 1053 N ASP A 76 -8.211 -6.877 11.639 1.00 0.00 N ATOM 1054 CA ASP A 76 -8.313 -6.491 13.036 1.00 0.00 C ATOM 1055 C ASP A 76 -7.660 -5.121 13.230 1.00 0.00 C ATOM 1056 O ASP A 76 -8.055 -4.361 14.113 1.00 0.00 O ATOM 1057 CB ASP A 76 -7.588 -7.492 13.938 1.00 0.00 C ATOM 1058 CG ASP A 76 -8.450 -8.651 14.441 1.00 0.00 C ATOM 1059 OD1 ASP A 76 -9.281 -8.484 15.345 1.00 0.00 O ATOM 1060 OD2 ASP A 76 -8.239 -9.782 13.856 1.00 0.00 O ATOM 0 H ASP A 76 -7.989 -7.860 11.483 1.00 0.00 H new ATOM 0 HA ASP A 76 -9.369 -6.464 13.303 1.00 0.00 H new ATOM 0 HB2 ASP A 76 -6.738 -7.901 13.392 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -7.186 -6.958 14.799 1.00 0.00 H new ATOM 1066 N THR A 77 -6.672 -4.847 12.391 1.00 0.00 N ATOM 1067 CA THR A 77 -5.961 -3.582 12.460 1.00 0.00 C ATOM 1068 C THR A 77 -6.948 -2.413 12.426 1.00 0.00 C ATOM 1069 O THR A 77 -6.802 -1.452 13.180 1.00 0.00 O ATOM 1070 CB THR A 77 -4.942 -3.550 11.319 1.00 0.00 C ATOM 1071 OG1 THR A 77 -4.347 -4.844 11.348 1.00 0.00 O ATOM 1072 CG2 THR A 77 -3.778 -2.598 11.600 1.00 0.00 C ATOM 0 H THR A 77 -6.347 -5.480 11.660 1.00 0.00 H new ATOM 0 HA THR A 77 -5.420 -3.483 13.401 1.00 0.00 H new ATOM 0 HB THR A 77 -5.440 -3.252 10.396 1.00 0.00 H new ATOM 0 HG1 THR A 77 -4.408 -5.252 10.459 1.00 0.00 H new ATOM 0 HG21 THR A 77 -3.084 -2.613 10.759 1.00 0.00 H new ATOM 0 HG22 THR A 77 -4.160 -1.586 11.737 1.00 0.00 H new ATOM 0 HG23 THR A 77 -3.259 -2.915 12.504 1.00 0.00 H new ATOM 1080 N CYS A 78 -7.930 -2.534 11.545 1.00 0.00 N ATOM 1081 CA CYS A 78 -8.940 -1.500 11.404 1.00 0.00 C ATOM 1082 C CYS A 78 -10.300 -2.106 11.756 1.00 0.00 C ATOM 1083 O CYS A 78 -11.061 -1.526 12.528 1.00 0.00 O ATOM 1084 CB CYS A 78 -8.933 -0.890 10.001 1.00 0.00 C ATOM 1085 SG CYS A 78 -7.618 0.376 9.876 1.00 0.00 S ATOM 0 H CYS A 78 -8.047 -3.333 10.922 1.00 0.00 H new ATOM 0 HA CYS A 78 -8.721 -0.679 12.087 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -8.770 -1.670 9.257 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -9.903 -0.441 9.786 1.00 0.00 H new ATOM 0 HG CYS A 78 -7.619 0.886 8.680 1.00 0.00 H new ATOM 1090 N HIS A 79 -10.565 -3.266 11.172 1.00 0.00 N ATOM 1091 CA HIS A 79 -11.820 -3.956 11.414 1.00 0.00 C ATOM 1092 C HIS A 79 -11.623 -5.013 12.503 1.00 0.00 C ATOM 1093 O HIS A 79 -11.274 -6.155 12.209 1.00 0.00 O ATOM 1094 CB HIS A 79 -12.377 -4.542 10.115 1.00 0.00 C ATOM 1095 CG HIS A 79 -12.399 -3.567 8.961 1.00 0.00 C ATOM 1096 ND1 HIS A 79 -13.014 -2.330 9.037 1.00 0.00 N ATOM 1097 CD2 HIS A 79 -11.873 -3.660 7.706 1.00 0.00 C ATOM 1098 CE1 HIS A 79 -12.861 -1.715 7.873 1.00 0.00 C ATOM 1099 NE2 HIS A 79 -12.154 -2.541 7.050 1.00 0.00 N ATOM 0 H HIS A 79 -9.932 -3.745 10.532 1.00 0.00 H new ATOM 0 HA HIS A 79 -12.565 -3.247 11.774 1.00 0.00 H new ATOM 0 HB2 HIS A 79 -11.779 -5.409 9.834 1.00 0.00 H new ATOM 0 HB3 HIS A 79 -13.391 -4.899 10.295 1.00 0.00 H new ATOM 0 HD2 HIS A 79 -11.322 -4.501 7.313 1.00 0.00 H new ATOM 0 HE1 HIS A 79 -13.231 -0.732 7.621 1.00 0.00 H new ATOM 0 HE2 HIS A 79 -11.885 -2.333 6.088 1.00 0.00 H new ATOM 1140 N ARG A 83 -13.547 -9.281 11.104 1.00 0.00 N ATOM 1141 CA ARG A 83 -13.253 -9.197 9.684 1.00 0.00 C ATOM 1142 C ARG A 83 -11.949 -9.932 9.367 1.00 0.00 C ATOM 1143 O ARG A 83 -10.955 -9.775 10.075 1.00 0.00 O ATOM 1144 CB ARG A 83 -13.131 -7.740 9.231 1.00 0.00 C ATOM 1145 CG ARG A 83 -14.126 -7.429 8.111 1.00 0.00 C ATOM 1146 CD ARG A 83 -15.540 -7.866 8.497 1.00 0.00 C ATOM 1147 NE ARG A 83 -16.452 -6.701 8.486 1.00 0.00 N ATOM 1148 CZ ARG A 83 -17.058 -6.225 7.377 1.00 0.00 C ATOM 1149 NH1 ARG A 83 -16.854 -6.812 6.179 1.00 0.00 N ATOM 1150 NH2 ARG A 83 -17.853 -5.176 7.483 1.00 0.00 N ATOM 0 HA ARG A 83 -14.078 -9.665 9.147 1.00 0.00 H new ATOM 0 HB2 ARG A 83 -13.311 -7.076 10.077 1.00 0.00 H new ATOM 0 HB3 ARG A 83 -12.116 -7.547 8.884 1.00 0.00 H new ATOM 0 HG2 ARG A 83 -14.117 -6.360 7.898 1.00 0.00 H new ATOM 0 HG3 ARG A 83 -13.821 -7.938 7.197 1.00 0.00 H new ATOM 0 HD2 ARG A 83 -15.898 -8.624 7.801 1.00 0.00 H new ATOM 0 HD3 ARG A 83 -15.531 -8.321 9.487 1.00 0.00 H new ATOM 0 HE ARG A 83 -16.634 -6.228 9.371 1.00 0.00 H new ATOM 0 HH11 ARG A 83 -16.238 -7.622 6.106 1.00 0.00 H new ATOM 0 HH12 ARG A 83 -17.316 -6.446 5.346 1.00 0.00 H new ATOM 0 HH21 ARG A 83 -18.001 -4.738 8.392 1.00 0.00 H new ATOM 0 HH22 ARG A 83 -18.319 -4.803 6.656 1.00 0.00 H new ATOM 1160 N THR A 84 -11.994 -10.720 8.302 1.00 0.00 N ATOM 1161 CA THR A 84 -10.829 -11.480 7.883 1.00 0.00 C ATOM 1162 C THR A 84 -10.595 -11.312 6.381 1.00 0.00 C ATOM 1163 O THR A 84 -11.519 -10.986 5.637 1.00 0.00 O ATOM 1164 CB THR A 84 -11.037 -12.935 8.307 1.00 0.00 C ATOM 1165 OG1 THR A 84 -12.387 -13.213 7.945 1.00 0.00 O ATOM 1166 CG2 THR A 84 -11.014 -13.112 9.827 1.00 0.00 C ATOM 0 H THR A 84 -12.820 -10.848 7.717 1.00 0.00 H new ATOM 0 HA THR A 84 -9.923 -11.113 8.364 1.00 0.00 H new ATOM 0 HB THR A 84 -10.263 -13.557 7.858 1.00 0.00 H new ATOM 0 HG1 THR A 84 -12.606 -14.138 8.183 1.00 0.00 H new ATOM 0 HG21 THR A 84 -11.166 -14.163 10.073 1.00 0.00 H new ATOM 0 HG22 THR A 84 -10.051 -12.784 10.217 1.00 0.00 H new ATOM 0 HG23 THR A 84 -11.809 -12.516 10.275 1.00 0.00 H new ATOM 1174 N ALA A 85 -9.353 -11.541 5.979 1.00 0.00 N ATOM 1175 CA ALA A 85 -8.986 -11.419 4.578 1.00 0.00 C ATOM 1176 C ALA A 85 -9.809 -12.409 3.751 1.00 0.00 C ATOM 1177 O ALA A 85 -10.290 -13.412 4.276 1.00 0.00 O ATOM 1178 CB ALA A 85 -7.480 -11.642 4.424 1.00 0.00 C ATOM 0 H ALA A 85 -8.589 -11.810 6.599 1.00 0.00 H new ATOM 0 HA ALA A 85 -9.207 -10.417 4.209 1.00 0.00 H new ATOM 0 HB1 ALA A 85 -7.204 -11.551 3.373 1.00 0.00 H new ATOM 0 HB2 ALA A 85 -6.940 -10.896 5.007 1.00 0.00 H new ATOM 0 HB3 ALA A 85 -7.221 -12.639 4.782 1.00 0.00 H new ATOM 1184 N LYS A 86 -9.946 -12.092 2.472 1.00 0.00 N ATOM 1185 CA LYS A 86 -10.703 -12.940 1.568 1.00 0.00 C ATOM 1186 C LYS A 86 -9.737 -13.822 0.774 1.00 0.00 C ATOM 1187 O LYS A 86 -8.706 -14.245 1.296 1.00 0.00 O ATOM 1188 CB LYS A 86 -11.628 -12.095 0.689 1.00 0.00 C ATOM 1189 CG LYS A 86 -12.399 -12.974 -0.299 1.00 0.00 C ATOM 1190 CD LYS A 86 -13.722 -12.318 -0.699 1.00 0.00 C ATOM 1191 CE LYS A 86 -14.743 -13.369 -1.140 1.00 0.00 C ATOM 1192 NZ LYS A 86 -15.894 -12.723 -1.810 1.00 0.00 N ATOM 0 H LYS A 86 -9.545 -11.259 2.040 1.00 0.00 H new ATOM 0 HA LYS A 86 -11.357 -13.607 2.130 1.00 0.00 H new ATOM 0 HB2 LYS A 86 -12.330 -11.545 1.316 1.00 0.00 H new ATOM 0 HB3 LYS A 86 -11.042 -11.356 0.143 1.00 0.00 H new ATOM 0 HG2 LYS A 86 -11.792 -13.148 -1.187 1.00 0.00 H new ATOM 0 HG3 LYS A 86 -12.593 -13.948 0.150 1.00 0.00 H new ATOM 0 HD2 LYS A 86 -14.119 -11.750 0.142 1.00 0.00 H new ATOM 0 HD3 LYS A 86 -13.551 -11.610 -1.509 1.00 0.00 H new ATOM 0 HE2 LYS A 86 -14.272 -14.080 -1.818 1.00 0.00 H new ATOM 0 HE3 LYS A 86 -15.089 -13.935 -0.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 -16.578 -13.450 -2.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 -16.353 -12.062 -1.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 -15.561 -12.203 -2.647 1.00 0.00 H new