USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 493 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 24 MET CE :methyl 159:sc= -0.163 (180deg=-0.896) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 0 MET CE :methyl 166:sc=-0.00881 (180deg=-0.235) USER MOD Single : A 0 MET N :NH3+ -147:sc= 0.238 (180deg=-0.117) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 1.93 K(o=1.9,f=-7.4!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.127 K(o=-0.13,f=-0.65) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.0005) USER MOD Single : A 26 MET CE :methyl -161:sc= 0 (180deg=-0.285) USER MOD Single : A 27 MET CE :methyl -165:sc= -0.0359 (180deg=-0.323) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= 0.729 K(o=0.73,f=-3.3!) USER MOD Single : A 46 SER OG : rot -49:sc= 1.29 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= 0.0108 K(o=0.011,f=-3.4!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -1.55! USER MOD Single : A 60 ASN : amide:sc= -3.78! C(o=-3.8!,f=-13!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 -10.507 10.475 2.293 1.00 0.00 N ATOM 2 CA MET A 0 -10.957 10.800 0.951 1.00 0.00 C ATOM 3 C MET A 0 -11.198 9.532 0.129 1.00 0.00 C ATOM 4 O MET A 0 -12.342 9.134 -0.083 1.00 0.00 O ATOM 5 CB MET A 0 -9.935 11.700 0.258 1.00 0.00 C ATOM 6 CG MET A 0 -9.808 13.091 0.863 1.00 0.00 C ATOM 7 SD MET A 0 -8.544 14.089 0.053 1.00 0.00 S ATOM 8 CE MET A 0 -9.319 14.395 -1.532 1.00 0.00 C ATOM 0 H1 MET A 0 -10.866 11.186 2.961 1.00 0.00 H new ATOM 0 H2 MET A 0 -10.865 9.536 2.561 1.00 0.00 H new ATOM 0 H3 MET A 0 -9.467 10.469 2.319 1.00 0.00 H new ATOM 0 HA MET A 0 -11.904 11.334 1.028 1.00 0.00 H new ATOM 0 HB2 MET A 0 -8.960 11.213 0.289 1.00 0.00 H new ATOM 0 HB3 MET A 0 -10.209 11.798 -0.793 1.00 0.00 H new ATOM 0 HG2 MET A 0 -10.768 13.602 0.794 1.00 0.00 H new ATOM 0 HG3 MET A 0 -9.570 13.001 1.923 1.00 0.00 H new ATOM 0 HE1 MET A 0 -8.786 15.193 -2.050 1.00 0.00 H new ATOM 0 HE2 MET A 0 -9.287 13.487 -2.134 1.00 0.00 H new ATOM 0 HE3 MET A 0 -10.357 14.692 -1.378 1.00 0.00 H new ATOM 21 N LEU A 1 -10.100 8.934 -0.312 1.00 0.00 N ATOM 22 CA LEU A 1 -10.176 7.709 -1.088 1.00 0.00 C ATOM 23 C LEU A 1 -10.247 6.512 -0.137 1.00 0.00 C ATOM 24 O LEU A 1 -10.295 6.683 1.079 1.00 0.00 O ATOM 25 CB LEU A 1 -8.970 7.592 -2.030 1.00 0.00 C ATOM 26 CG LEU A 1 -8.870 8.686 -3.100 1.00 0.00 C ATOM 27 CD1 LEU A 1 -7.651 8.444 -3.980 1.00 0.00 C ATOM 28 CD2 LEU A 1 -10.142 8.702 -3.934 1.00 0.00 C ATOM 0 H LEU A 1 -9.153 9.276 -0.146 1.00 0.00 H new ATOM 0 HA LEU A 1 -11.075 7.726 -1.704 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -8.059 7.607 -1.432 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -9.010 6.623 -2.527 1.00 0.00 H new ATOM 0 HG LEU A 1 -8.756 9.657 -2.617 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -7.588 9.226 -4.737 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -6.750 8.460 -3.366 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -7.741 7.473 -4.467 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -10.069 9.480 -4.694 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -10.272 7.734 -4.417 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -10.997 8.904 -3.289 1.00 0.00 H new ATOM 40 N LYS A 2 -10.252 5.326 -0.730 1.00 0.00 N ATOM 41 CA LYS A 2 -10.250 4.101 0.051 1.00 0.00 C ATOM 42 C LYS A 2 -9.117 3.195 -0.435 1.00 0.00 C ATOM 43 O LYS A 2 -9.004 2.923 -1.630 1.00 0.00 O ATOM 44 CB LYS A 2 -11.599 3.386 -0.054 1.00 0.00 C ATOM 45 CG LYS A 2 -12.084 3.162 -1.480 1.00 0.00 C ATOM 46 CD LYS A 2 -13.457 2.508 -1.502 1.00 0.00 C ATOM 47 CE LYS A 2 -13.953 2.309 -2.926 1.00 0.00 C ATOM 48 NZ LYS A 2 -15.331 1.748 -2.961 1.00 0.00 N ATOM 0 H LYS A 2 -10.257 5.188 -1.741 1.00 0.00 H new ATOM 0 HA LYS A 2 -10.088 4.347 1.101 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.525 2.421 0.447 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -12.347 3.968 0.484 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.125 4.116 -2.006 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -11.371 2.534 -2.014 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.412 1.545 -0.993 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -14.165 3.127 -0.951 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -13.936 3.263 -3.453 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.275 1.640 -3.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -15.632 1.628 -3.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -15.343 0.826 -2.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -15.983 2.398 -2.478 1.00 0.00 H new ATOM 61 N CYS A 3 -8.309 2.750 0.514 1.00 0.00 N ATOM 62 CA CYS A 3 -7.277 1.769 0.222 1.00 0.00 C ATOM 63 C CYS A 3 -7.527 0.538 1.094 1.00 0.00 C ATOM 64 O CYS A 3 -8.320 0.587 2.034 1.00 0.00 O ATOM 65 CB CYS A 3 -5.874 2.341 0.431 1.00 0.00 C ATOM 66 SG CYS A 3 -5.506 3.845 -0.544 1.00 0.00 S ATOM 0 H CYS A 3 -8.347 3.051 1.488 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.328 1.487 -0.830 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.744 2.570 1.489 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.143 1.573 0.179 1.00 0.00 H new ATOM 71 N ASN A 4 -6.835 -0.540 0.754 1.00 0.00 N ATOM 72 CA ASN A 4 -7.111 -1.830 1.361 1.00 0.00 C ATOM 73 C ASN A 4 -6.155 -2.053 2.534 1.00 0.00 C ATOM 74 O ASN A 4 -4.974 -1.721 2.448 1.00 0.00 O ATOM 75 CB ASN A 4 -7.007 -2.962 0.355 1.00 0.00 C ATOM 76 CG ASN A 4 -8.120 -2.980 -0.655 1.00 0.00 C ATOM 77 OD1 ASN A 4 -9.250 -2.563 -0.371 1.00 0.00 O ATOM 78 ND2 ASN A 4 -7.831 -3.533 -1.805 1.00 0.00 N ATOM 0 H ASN A 4 -6.083 -0.546 0.065 1.00 0.00 H new ATOM 0 HA ASN A 4 -8.138 -1.826 1.726 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.055 -2.883 -0.169 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -6.999 -3.912 0.890 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -8.554 -3.637 -2.517 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -6.883 -3.861 -1.989 1.00 0.00 H new ATOM 85 N LYS A 5 -6.700 -2.614 3.603 1.00 0.00 N ATOM 86 CA LYS A 5 -5.882 -3.039 4.726 1.00 0.00 C ATOM 87 C LYS A 5 -5.087 -4.283 4.330 1.00 0.00 C ATOM 88 O LYS A 5 -5.233 -4.789 3.218 1.00 0.00 O ATOM 89 CB LYS A 5 -6.747 -3.317 5.956 1.00 0.00 C ATOM 90 CG LYS A 5 -7.460 -2.092 6.514 1.00 0.00 C ATOM 91 CD LYS A 5 -8.229 -2.430 7.782 1.00 0.00 C ATOM 92 CE LYS A 5 -8.975 -1.217 8.317 1.00 0.00 C ATOM 93 NZ LYS A 5 -9.767 -1.542 9.535 1.00 0.00 N ATOM 0 H LYS A 5 -7.699 -2.784 3.715 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.189 -2.238 4.985 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -7.492 -4.070 5.699 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.119 -3.744 6.738 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.731 -1.309 6.726 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -8.146 -1.695 5.765 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -8.937 -3.233 7.577 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.539 -2.799 8.541 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -8.262 -0.426 8.549 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -9.640 -0.831 7.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -10.260 -0.688 9.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -10.465 -2.279 9.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.130 -1.886 10.282 1.00 0.00 H new ATOM 106 N LEU A 6 -4.264 -4.743 5.261 1.00 0.00 N ATOM 107 CA LEU A 6 -3.689 -6.074 5.163 1.00 0.00 C ATOM 108 C LEU A 6 -4.813 -7.099 5.008 1.00 0.00 C ATOM 109 O LEU A 6 -4.672 -8.076 4.272 1.00 0.00 O ATOM 110 CB LEU A 6 -2.767 -6.349 6.352 1.00 0.00 C ATOM 111 CG LEU A 6 -2.030 -7.691 6.332 1.00 0.00 C ATOM 112 CD1 LEU A 6 -1.153 -7.816 5.088 1.00 0.00 C ATOM 113 CD2 LEU A 6 -1.231 -7.894 7.621 1.00 0.00 C ATOM 0 H LEU A 6 -3.981 -4.217 6.088 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.060 -6.152 4.277 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.027 -5.551 6.405 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.359 -6.295 7.266 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.771 -8.489 6.283 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.641 -8.778 5.099 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.775 -7.746 4.196 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.416 -7.013 5.080 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.716 -8.854 7.583 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.498 -7.094 7.725 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.908 -7.879 8.475 1.00 0.00 H new ATOM 125 N VAL A 7 -5.907 -6.843 5.711 1.00 0.00 N ATOM 126 CA VAL A 7 -7.124 -7.610 5.510 1.00 0.00 C ATOM 127 C VAL A 7 -7.830 -7.118 4.245 1.00 0.00 C ATOM 128 O VAL A 7 -8.180 -5.944 4.144 1.00 0.00 O ATOM 129 CB VAL A 7 -8.077 -7.501 6.715 1.00 0.00 C ATOM 130 CG1 VAL A 7 -9.361 -8.273 6.450 1.00 0.00 C ATOM 131 CG2 VAL A 7 -7.401 -8.013 7.978 1.00 0.00 C ATOM 0 H VAL A 7 -5.975 -6.114 6.421 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.848 -8.659 5.403 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.329 -6.450 6.860 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -10.023 -8.185 7.312 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.856 -7.864 5.569 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -9.125 -9.323 6.279 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -8.089 -7.928 8.819 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.120 -9.058 7.843 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.508 -7.421 8.179 1.00 0.00 H new ATOM 141 N PRO A 8 -8.021 -8.064 3.287 1.00 0.00 N ATOM 142 CA PRO A 8 -8.404 -7.695 1.935 1.00 0.00 C ATOM 143 C PRO A 8 -9.904 -7.411 1.849 1.00 0.00 C ATOM 144 O PRO A 8 -10.406 -7.019 0.795 1.00 0.00 O ATOM 145 CB PRO A 8 -7.991 -8.903 1.089 1.00 0.00 C ATOM 146 CG PRO A 8 -8.012 -10.049 2.043 1.00 0.00 C ATOM 147 CD PRO A 8 -7.559 -9.480 3.361 1.00 0.00 C ATOM 0 HA PRO A 8 -7.925 -6.778 1.591 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -8.681 -9.063 0.261 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.000 -8.765 0.656 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.012 -10.476 2.122 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.349 -10.848 1.712 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.006 -10.007 4.204 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.478 -9.547 3.480 1.00 0.00 H new ATOM 155 N ILE A 9 -10.580 -7.623 2.968 1.00 0.00 N ATOM 156 CA ILE A 9 -12.015 -7.402 3.029 1.00 0.00 C ATOM 157 C ILE A 9 -12.306 -6.218 3.953 1.00 0.00 C ATOM 158 O ILE A 9 -13.422 -6.071 4.448 1.00 0.00 O ATOM 159 CB ILE A 9 -12.768 -8.648 3.530 1.00 0.00 C ATOM 160 CG1 ILE A 9 -12.299 -9.027 4.937 1.00 0.00 C ATOM 161 CG2 ILE A 9 -12.570 -9.811 2.568 1.00 0.00 C ATOM 162 CD1 ILE A 9 -13.179 -10.049 5.620 1.00 0.00 C ATOM 0 H ILE A 9 -10.161 -7.946 3.840 1.00 0.00 H new ATOM 0 HA ILE A 9 -12.366 -7.189 2.019 1.00 0.00 H new ATOM 0 HB ILE A 9 -13.832 -8.415 3.574 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -11.283 -9.418 4.878 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -12.259 -8.127 5.551 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -13.109 -10.684 2.937 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -12.951 -9.538 1.584 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -11.508 -10.045 2.494 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -12.782 -10.266 6.612 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -14.191 -9.654 5.712 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -13.199 -10.965 5.029 1.00 0.00 H new ATOM 174 N ALA A 10 -11.281 -5.403 4.156 1.00 0.00 N ATOM 175 CA ALA A 10 -11.425 -4.208 4.972 1.00 0.00 C ATOM 176 C ALA A 10 -10.548 -3.094 4.397 1.00 0.00 C ATOM 177 O ALA A 10 -9.417 -3.341 3.981 1.00 0.00 O ATOM 178 CB ALA A 10 -11.073 -4.537 6.424 1.00 0.00 C ATOM 0 H ALA A 10 -10.348 -5.546 3.770 1.00 0.00 H new ATOM 0 HA ALA A 10 -12.456 -3.855 4.958 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -11.181 -3.642 7.036 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -11.743 -5.313 6.794 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -10.044 -4.891 6.477 1.00 0.00 H new ATOM 184 N TYR A 11 -11.103 -1.891 4.392 1.00 0.00 N ATOM 185 CA TYR A 11 -10.421 -0.755 3.795 1.00 0.00 C ATOM 186 C TYR A 11 -10.241 0.374 4.812 1.00 0.00 C ATOM 187 O TYR A 11 -10.963 0.440 5.806 1.00 0.00 O ATOM 188 CB TYR A 11 -11.196 -0.251 2.574 1.00 0.00 C ATOM 189 CG TYR A 11 -12.574 0.283 2.900 1.00 0.00 C ATOM 190 CD1 TYR A 11 -12.769 1.627 3.181 1.00 0.00 C ATOM 191 CD2 TYR A 11 -13.675 -0.560 2.922 1.00 0.00 C ATOM 192 CE1 TYR A 11 -14.024 2.119 3.480 1.00 0.00 C ATOM 193 CE2 TYR A 11 -14.935 -0.079 3.218 1.00 0.00 C ATOM 194 CZ TYR A 11 -15.106 1.262 3.497 1.00 0.00 C ATOM 195 OH TYR A 11 -16.360 1.747 3.791 1.00 0.00 O ATOM 0 H TYR A 11 -12.017 -1.678 4.792 1.00 0.00 H new ATOM 0 HA TYR A 11 -9.432 -1.084 3.474 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -10.618 0.535 2.088 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -11.293 -1.065 1.856 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -11.925 2.300 3.166 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -13.545 -1.610 2.704 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -14.158 3.168 3.699 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -15.782 -0.749 3.231 1.00 0.00 H new ATOM 0 HH TYR A 11 -17.010 1.014 3.760 1.00 0.00 H new ATOM 205 N LYS A 12 -9.274 1.233 4.528 1.00 0.00 N ATOM 206 CA LYS A 12 -9.082 2.433 5.325 1.00 0.00 C ATOM 207 C LYS A 12 -9.445 3.660 4.488 1.00 0.00 C ATOM 208 O LYS A 12 -9.275 3.658 3.269 1.00 0.00 O ATOM 209 CB LYS A 12 -7.641 2.528 5.828 1.00 0.00 C ATOM 210 CG LYS A 12 -7.250 1.447 6.827 1.00 0.00 C ATOM 211 CD LYS A 12 -5.840 1.664 7.355 1.00 0.00 C ATOM 212 CE LYS A 12 -5.506 0.680 8.466 1.00 0.00 C ATOM 213 NZ LYS A 12 -4.166 0.943 9.059 1.00 0.00 N ATOM 0 H LYS A 12 -8.615 1.122 3.757 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.734 2.389 6.198 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.967 2.476 4.973 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.494 3.504 6.291 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.955 1.445 7.658 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.316 0.469 6.351 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.124 1.553 6.541 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.742 2.683 7.728 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.266 0.741 9.245 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.535 -0.336 8.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.978 0.251 9.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.438 0.859 8.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.146 1.903 9.459 1.00 0.00 H new ATOM 226 N THR A 13 -9.942 4.679 5.173 1.00 0.00 N ATOM 227 CA THR A 13 -10.175 5.966 4.538 1.00 0.00 C ATOM 228 C THR A 13 -8.877 6.773 4.478 1.00 0.00 C ATOM 229 O THR A 13 -8.209 6.958 5.495 1.00 0.00 O ATOM 230 CB THR A 13 -11.250 6.778 5.284 1.00 0.00 C ATOM 231 OG1 THR A 13 -12.474 6.033 5.323 1.00 0.00 O ATOM 232 CG2 THR A 13 -11.493 8.108 4.585 1.00 0.00 C ATOM 0 H THR A 13 -10.190 4.640 6.162 1.00 0.00 H new ATOM 0 HA THR A 13 -10.531 5.771 3.526 1.00 0.00 H new ATOM 0 HB THR A 13 -10.901 6.970 6.299 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.157 6.550 5.799 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.255 8.669 5.125 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.567 8.682 4.564 1.00 0.00 H new ATOM 0 HG23 THR A 13 -11.831 7.926 3.565 1.00 0.00 H new ATOM 240 N CYS A 14 -8.560 7.235 3.278 1.00 0.00 N ATOM 241 CA CYS A 14 -7.284 7.886 3.039 1.00 0.00 C ATOM 242 C CYS A 14 -7.304 9.251 3.732 1.00 0.00 C ATOM 243 O CYS A 14 -8.337 9.918 3.769 1.00 0.00 O ATOM 244 CB CYS A 14 -6.981 8.010 1.545 1.00 0.00 C ATOM 245 SG CYS A 14 -6.656 6.422 0.693 1.00 0.00 S ATOM 0 H CYS A 14 -9.166 7.171 2.460 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.481 7.279 3.456 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.823 8.502 1.058 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.115 8.659 1.417 1.00 0.00 H new ATOM 250 N PRO A 15 -6.118 9.635 4.279 1.00 0.00 N ATOM 251 CA PRO A 15 -5.949 10.967 4.835 1.00 0.00 C ATOM 252 C PRO A 15 -5.936 12.024 3.729 1.00 0.00 C ATOM 253 O PRO A 15 -5.601 11.726 2.583 1.00 0.00 O ATOM 254 CB PRO A 15 -4.614 10.889 5.582 1.00 0.00 C ATOM 255 CG PRO A 15 -3.821 9.881 4.822 1.00 0.00 C ATOM 256 CD PRO A 15 -4.820 8.855 4.357 1.00 0.00 C ATOM 0 HA PRO A 15 -6.765 11.262 5.495 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -4.112 11.857 5.601 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -4.756 10.583 6.619 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.308 10.341 3.977 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -3.056 9.427 5.452 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -4.544 8.436 3.389 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -4.894 8.021 5.055 1.00 0.00 H new ATOM 264 N GLU A 16 -6.305 13.238 4.110 1.00 0.00 N ATOM 265 CA GLU A 16 -6.338 14.342 3.166 1.00 0.00 C ATOM 266 C GLU A 16 -4.953 14.556 2.550 1.00 0.00 C ATOM 267 O GLU A 16 -3.947 14.537 3.258 1.00 0.00 O ATOM 268 CB GLU A 16 -6.822 15.621 3.852 1.00 0.00 C ATOM 269 CG GLU A 16 -6.932 16.827 2.929 1.00 0.00 C ATOM 270 CD GLU A 16 -7.466 18.027 3.660 1.00 0.00 C ATOM 271 OE1 GLU A 16 -7.747 17.911 4.829 1.00 0.00 O ATOM 272 OE2 GLU A 16 -7.487 19.089 3.082 1.00 0.00 O ATOM 0 H GLU A 16 -6.584 13.482 5.060 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.039 14.094 2.368 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.797 15.432 4.300 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -6.139 15.863 4.666 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.952 17.059 2.512 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.587 16.588 2.091 1.00 0.00 H new ATOM 280 N GLY A 17 -4.947 14.752 1.241 1.00 0.00 N ATOM 281 CA GLY A 17 -3.709 15.026 0.532 1.00 0.00 C ATOM 282 C GLY A 17 -3.158 13.756 -0.120 1.00 0.00 C ATOM 283 O GLY A 17 -2.351 13.828 -1.046 1.00 0.00 O ATOM 0 H GLY A 17 -5.779 14.727 0.652 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.883 15.785 -0.231 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.972 15.433 1.224 1.00 0.00 H new ATOM 287 N LYS A 18 -3.616 12.622 0.389 1.00 0.00 N ATOM 288 CA LYS A 18 -3.230 11.339 -0.175 1.00 0.00 C ATOM 289 C LYS A 18 -4.228 10.947 -1.267 1.00 0.00 C ATOM 290 O LYS A 18 -5.386 11.362 -1.233 1.00 0.00 O ATOM 291 CB LYS A 18 -3.166 10.265 0.911 1.00 0.00 C ATOM 292 CG LYS A 18 -1.999 10.417 1.879 1.00 0.00 C ATOM 293 CD LYS A 18 -1.949 11.819 2.467 1.00 0.00 C ATOM 294 CE LYS A 18 -0.850 11.942 3.513 1.00 0.00 C ATOM 295 NZ LYS A 18 -0.756 13.322 4.062 1.00 0.00 N ATOM 0 H LYS A 18 -4.251 12.564 1.186 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.235 11.425 -0.612 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.097 10.283 1.478 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.102 9.287 0.434 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.092 9.686 2.682 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.064 10.204 1.361 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.779 12.544 1.671 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.911 12.061 2.918 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.042 11.241 4.325 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.106 11.662 3.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.004 13.363 4.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.547 13.989 3.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.659 13.580 4.508 1.00 0.00 H new ATOM 308 N ASN A 19 -3.743 10.153 -2.210 1.00 0.00 N ATOM 309 CA ASN A 19 -4.467 9.935 -3.449 1.00 0.00 C ATOM 310 C ASN A 19 -4.123 8.550 -4.001 1.00 0.00 C ATOM 311 O ASN A 19 -4.937 7.925 -4.679 1.00 0.00 O ATOM 312 CB ASN A 19 -4.171 11.014 -4.474 1.00 0.00 C ATOM 313 CG ASN A 19 -4.878 10.814 -5.786 1.00 0.00 C ATOM 314 OD1 ASN A 19 -6.112 10.837 -5.859 1.00 0.00 O ATOM 315 ND2 ASN A 19 -4.107 10.536 -6.807 1.00 0.00 N ATOM 0 H ASN A 19 -2.857 9.653 -2.140 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.535 9.986 -3.237 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.456 11.982 -4.062 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.096 11.048 -4.652 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -4.520 10.325 -7.715 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -3.093 10.530 -6.694 1.00 0.00 H new ATOM 322 N LEU A 20 -2.912 8.108 -3.687 1.00 0.00 N ATOM 323 CA LEU A 20 -2.449 6.810 -4.144 1.00 0.00 C ATOM 324 C LEU A 20 -2.696 5.770 -3.049 1.00 0.00 C ATOM 325 O LEU A 20 -2.800 6.115 -1.873 1.00 0.00 O ATOM 326 CB LEU A 20 -0.963 6.869 -4.520 1.00 0.00 C ATOM 327 CG LEU A 20 -0.570 8.025 -5.448 1.00 0.00 C ATOM 328 CD1 LEU A 20 0.896 7.903 -5.843 1.00 0.00 C ATOM 329 CD2 LEU A 20 -1.463 8.015 -6.679 1.00 0.00 C ATOM 0 H LEU A 20 -2.239 8.627 -3.122 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.004 6.523 -5.037 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.376 6.943 -3.605 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.688 5.930 -5.000 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.704 8.972 -4.925 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.165 8.728 -6.502 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.518 7.935 -4.948 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.056 6.958 -6.362 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.183 8.837 -7.338 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.344 7.069 -7.207 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.503 8.132 -6.375 1.00 0.00 H new ATOM 341 N CYS A 21 -2.781 4.517 -3.474 1.00 0.00 N ATOM 342 CA CYS A 21 -2.729 3.406 -2.539 1.00 0.00 C ATOM 343 C CYS A 21 -1.391 2.688 -2.720 1.00 0.00 C ATOM 344 O CYS A 21 -0.931 2.495 -3.845 1.00 0.00 O ATOM 345 CB CYS A 21 -3.915 2.458 -2.726 1.00 0.00 C ATOM 346 SG CYS A 21 -5.557 3.218 -2.460 1.00 0.00 S ATOM 0 H CYS A 21 -2.885 4.247 -4.452 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.803 3.781 -1.518 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.879 2.049 -3.736 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.803 1.619 -2.039 1.00 0.00 H new ATOM 351 N TYR A 22 -0.800 2.313 -1.594 1.00 0.00 N ATOM 352 CA TYR A 22 0.496 1.657 -1.612 1.00 0.00 C ATOM 353 C TYR A 22 0.431 0.299 -0.910 1.00 0.00 C ATOM 354 O TYR A 22 -0.369 0.106 0.005 1.00 0.00 O ATOM 355 CB TYR A 22 1.552 2.546 -0.952 1.00 0.00 C ATOM 356 CG TYR A 22 1.506 2.534 0.560 1.00 0.00 C ATOM 357 CD1 TYR A 22 2.208 1.583 1.287 1.00 0.00 C ATOM 358 CD2 TYR A 22 0.762 3.474 1.256 1.00 0.00 C ATOM 359 CE1 TYR A 22 2.169 1.567 2.667 1.00 0.00 C ATOM 360 CE2 TYR A 22 0.716 3.468 2.637 1.00 0.00 C ATOM 361 CZ TYR A 22 1.421 2.513 3.339 1.00 0.00 C ATOM 362 OH TYR A 22 1.380 2.503 4.714 1.00 0.00 O ATOM 0 H TYR A 22 -1.195 2.451 -0.664 1.00 0.00 H new ATOM 0 HA TYR A 22 0.778 1.490 -2.652 1.00 0.00 H new ATOM 0 HB2 TYR A 22 2.540 2.222 -1.278 1.00 0.00 H new ATOM 0 HB3 TYR A 22 1.421 3.570 -1.302 1.00 0.00 H new ATOM 0 HD1 TYR A 22 2.795 0.842 0.764 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.209 4.224 0.710 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.720 0.819 3.217 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.131 4.207 3.164 1.00 0.00 H new ATOM 0 HH TYR A 22 0.810 3.235 5.030 1.00 0.00 H new ATOM 372 N LYS A 23 1.284 -0.607 -1.364 1.00 0.00 N ATOM 373 CA LYS A 23 1.473 -1.871 -0.670 1.00 0.00 C ATOM 374 C LYS A 23 2.970 -2.138 -0.507 1.00 0.00 C ATOM 375 O LYS A 23 3.772 -1.746 -1.355 1.00 0.00 O ATOM 376 CB LYS A 23 0.797 -3.016 -1.426 1.00 0.00 C ATOM 377 CG LYS A 23 1.308 -3.219 -2.847 1.00 0.00 C ATOM 378 CD LYS A 23 0.679 -4.445 -3.491 1.00 0.00 C ATOM 379 CE LYS A 23 -0.832 -4.453 -3.311 1.00 0.00 C ATOM 380 NZ LYS A 23 -1.468 -5.610 -3.995 1.00 0.00 N ATOM 0 H LYS A 23 1.852 -0.492 -2.203 1.00 0.00 H new ATOM 0 HA LYS A 23 1.010 -1.809 0.315 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.940 -3.940 -0.866 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.276 -2.828 -1.462 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.084 -2.336 -3.446 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.392 -3.329 -2.834 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.920 -4.464 -4.554 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.104 -5.347 -3.051 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.070 -4.485 -2.248 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.249 -3.526 -3.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.493 -5.449 -4.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.064 -5.715 -4.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.292 -6.477 -3.447 1.00 0.00 H new ATOM 393 N MET A 24 3.303 -2.806 0.586 1.00 0.00 N ATOM 394 CA MET A 24 4.697 -3.057 0.917 1.00 0.00 C ATOM 395 C MET A 24 5.021 -4.549 0.827 1.00 0.00 C ATOM 396 O MET A 24 4.223 -5.388 1.241 1.00 0.00 O ATOM 397 CB MET A 24 5.009 -2.527 2.316 1.00 0.00 C ATOM 398 CG MET A 24 4.859 -1.019 2.466 1.00 0.00 C ATOM 399 SD MET A 24 5.139 -0.458 4.157 1.00 0.00 S ATOM 400 CE MET A 24 6.797 -1.067 4.446 1.00 0.00 C ATOM 0 H MET A 24 2.632 -3.182 1.256 1.00 0.00 H new ATOM 0 HA MET A 24 5.321 -2.532 0.193 1.00 0.00 H new ATOM 0 HB2 MET A 24 4.351 -3.018 3.032 1.00 0.00 H new ATOM 0 HB3 MET A 24 6.030 -2.806 2.578 1.00 0.00 H new ATOM 0 HG2 MET A 24 5.563 -0.520 1.800 1.00 0.00 H new ATOM 0 HG3 MET A 24 3.858 -0.724 2.150 1.00 0.00 H new ATOM 0 HE1 MET A 24 7.253 -0.508 5.263 1.00 0.00 H new ATOM 0 HE2 MET A 24 6.756 -2.124 4.709 1.00 0.00 H new ATOM 0 HE3 MET A 24 7.394 -0.941 3.543 1.00 0.00 H new ATOM 410 N PHE A 25 6.196 -4.834 0.283 1.00 0.00 N ATOM 411 CA PHE A 25 6.686 -6.202 0.235 1.00 0.00 C ATOM 412 C PHE A 25 7.963 -6.354 1.066 1.00 0.00 C ATOM 413 O PHE A 25 8.593 -5.363 1.430 1.00 0.00 O ATOM 414 CB PHE A 25 6.941 -6.624 -1.213 1.00 0.00 C ATOM 415 CG PHE A 25 5.705 -6.639 -2.066 1.00 0.00 C ATOM 416 CD1 PHE A 25 5.242 -5.475 -2.662 1.00 0.00 C ATOM 417 CD2 PHE A 25 5.001 -7.815 -2.274 1.00 0.00 C ATOM 418 CE1 PHE A 25 4.104 -5.488 -3.447 1.00 0.00 C ATOM 419 CE2 PHE A 25 3.865 -7.831 -3.059 1.00 0.00 C ATOM 420 CZ PHE A 25 3.416 -6.665 -3.646 1.00 0.00 C ATOM 0 H PHE A 25 6.822 -4.142 -0.128 1.00 0.00 H new ATOM 0 HA PHE A 25 5.923 -6.853 0.662 1.00 0.00 H new ATOM 0 HB2 PHE A 25 7.669 -5.945 -1.657 1.00 0.00 H new ATOM 0 HB3 PHE A 25 7.387 -7.618 -1.219 1.00 0.00 H new ATOM 0 HD1 PHE A 25 5.776 -4.549 -2.511 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.345 -8.731 -1.816 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.754 -4.575 -3.905 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.328 -8.755 -3.214 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.527 -6.675 -4.260 1.00 0.00 H new ATOM 430 N MET A 26 8.305 -7.603 1.340 1.00 0.00 N ATOM 431 CA MET A 26 9.635 -7.925 1.828 1.00 0.00 C ATOM 432 C MET A 26 10.369 -8.848 0.854 1.00 0.00 C ATOM 433 O MET A 26 9.765 -9.749 0.272 1.00 0.00 O ATOM 434 CB MET A 26 9.545 -8.571 3.210 1.00 0.00 C ATOM 435 CG MET A 26 8.971 -7.666 4.291 1.00 0.00 C ATOM 436 SD MET A 26 8.873 -8.479 5.898 1.00 0.00 S ATOM 437 CE MET A 26 8.186 -7.166 6.901 1.00 0.00 C ATOM 0 H MET A 26 7.684 -8.405 1.233 1.00 0.00 H new ATOM 0 HA MET A 26 10.204 -6.999 1.907 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.929 -9.468 3.139 1.00 0.00 H new ATOM 0 HB3 MET A 26 10.542 -8.892 3.513 1.00 0.00 H new ATOM 0 HG2 MET A 26 9.589 -6.772 4.377 1.00 0.00 H new ATOM 0 HG3 MET A 26 7.975 -7.337 3.993 1.00 0.00 H new ATOM 0 HE1 MET A 26 8.373 -7.376 7.954 1.00 0.00 H new ATOM 0 HE2 MET A 26 8.654 -6.219 6.631 1.00 0.00 H new ATOM 0 HE3 MET A 26 7.111 -7.101 6.730 1.00 0.00 H new ATOM 447 N MET A 27 11.661 -8.593 0.705 1.00 0.00 N ATOM 448 CA MET A 27 12.451 -9.289 -0.296 1.00 0.00 C ATOM 449 C MET A 27 12.191 -10.796 -0.249 1.00 0.00 C ATOM 450 O MET A 27 12.288 -11.479 -1.268 1.00 0.00 O ATOM 451 CB MET A 27 13.936 -8.997 -0.090 1.00 0.00 C ATOM 452 CG MET A 27 14.370 -7.606 -0.529 1.00 0.00 C ATOM 453 SD MET A 27 14.084 -7.312 -2.286 1.00 0.00 S ATOM 454 CE MET A 27 15.269 -8.439 -3.015 1.00 0.00 C ATOM 0 H MET A 27 12.180 -7.914 1.261 1.00 0.00 H new ATOM 0 HA MET A 27 12.153 -8.927 -1.280 1.00 0.00 H new ATOM 0 HB2 MET A 27 14.175 -9.123 0.966 1.00 0.00 H new ATOM 0 HB3 MET A 27 14.519 -9.736 -0.639 1.00 0.00 H new ATOM 0 HG2 MET A 27 13.829 -6.860 0.053 1.00 0.00 H new ATOM 0 HG3 MET A 27 15.430 -7.474 -0.310 1.00 0.00 H new ATOM 0 HE1 MET A 27 15.407 -8.191 -4.067 1.00 0.00 H new ATOM 0 HE2 MET A 27 16.222 -8.352 -2.493 1.00 0.00 H new ATOM 0 HE3 MET A 27 14.900 -9.461 -2.929 1.00 0.00 H new ATOM 464 N SER A 28 11.864 -11.271 0.943 1.00 0.00 N ATOM 465 CA SER A 28 11.402 -12.640 1.103 1.00 0.00 C ATOM 466 C SER A 28 10.101 -12.847 0.326 1.00 0.00 C ATOM 467 O SER A 28 10.103 -13.452 -0.744 1.00 0.00 O ATOM 468 CB SER A 28 11.210 -12.962 2.573 1.00 0.00 C ATOM 469 OG SER A 28 10.756 -14.274 2.769 1.00 0.00 O ATOM 0 H SER A 28 11.910 -10.733 1.808 1.00 0.00 H new ATOM 0 HA SER A 28 12.155 -13.319 0.702 1.00 0.00 H new ATOM 0 HB2 SER A 28 12.153 -12.822 3.101 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.495 -12.263 3.007 1.00 0.00 H new ATOM 0 HG SER A 28 10.647 -14.442 3.728 1.00 0.00 H new ATOM 475 N ASP A 29 9.020 -12.332 0.895 1.00 0.00 N ATOM 476 CA ASP A 29 7.701 -12.555 0.331 1.00 0.00 C ATOM 477 C ASP A 29 7.391 -11.453 -0.685 1.00 0.00 C ATOM 478 O ASP A 29 6.751 -10.458 -0.352 1.00 0.00 O ATOM 479 CB ASP A 29 6.638 -12.590 1.434 1.00 0.00 C ATOM 480 CG ASP A 29 5.246 -12.974 0.951 1.00 0.00 C ATOM 481 OD1 ASP A 29 5.098 -13.255 -0.216 1.00 0.00 O ATOM 482 OD2 ASP A 29 4.377 -13.136 1.774 1.00 0.00 O ATOM 0 H ASP A 29 9.032 -11.761 1.740 1.00 0.00 H new ATOM 0 HA ASP A 29 7.687 -13.521 -0.174 1.00 0.00 H new ATOM 0 HB2 ASP A 29 6.951 -13.297 2.202 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.588 -11.609 1.906 1.00 0.00 H new ATOM 488 N LEU A 30 7.860 -11.671 -1.906 1.00 0.00 N ATOM 489 CA LEU A 30 7.551 -10.765 -2.998 1.00 0.00 C ATOM 490 C LEU A 30 6.136 -11.051 -3.506 1.00 0.00 C ATOM 491 O LEU A 30 5.529 -10.211 -4.170 1.00 0.00 O ATOM 492 CB LEU A 30 8.581 -10.908 -4.127 1.00 0.00 C ATOM 493 CG LEU A 30 9.816 -10.008 -4.001 1.00 0.00 C ATOM 494 CD1 LEU A 30 9.814 -9.303 -2.650 1.00 0.00 C ATOM 495 CD2 LEU A 30 11.075 -10.846 -4.170 1.00 0.00 C ATOM 0 H LEU A 30 8.451 -12.462 -2.162 1.00 0.00 H new ATOM 0 HA LEU A 30 7.597 -9.737 -2.639 1.00 0.00 H new ATOM 0 HB2 LEU A 30 8.910 -11.946 -4.167 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.089 -10.692 -5.076 1.00 0.00 H new ATOM 0 HG LEU A 30 9.793 -9.248 -4.782 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.695 -8.666 -2.571 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.916 -8.692 -2.560 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.830 -10.045 -1.852 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.953 -10.206 -4.080 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.106 -11.615 -3.398 1.00 0.00 H new ATOM 0 HD23 LEU A 30 11.069 -11.318 -5.153 1.00 0.00 H new ATOM 507 N THR A 31 5.652 -12.240 -3.179 1.00 0.00 N ATOM 508 CA THR A 31 4.398 -12.716 -3.734 1.00 0.00 C ATOM 509 C THR A 31 3.219 -11.966 -3.109 1.00 0.00 C ATOM 510 O THR A 31 2.307 -11.539 -3.815 1.00 0.00 O ATOM 511 CB THR A 31 4.218 -14.229 -3.513 1.00 0.00 C ATOM 512 OG1 THR A 31 5.289 -14.938 -4.150 1.00 0.00 O ATOM 513 CG2 THR A 31 2.892 -14.699 -4.089 1.00 0.00 C ATOM 0 H THR A 31 6.107 -12.888 -2.536 1.00 0.00 H new ATOM 0 HA THR A 31 4.425 -12.527 -4.807 1.00 0.00 H new ATOM 0 HB THR A 31 4.227 -14.427 -2.441 1.00 0.00 H new ATOM 0 HG1 THR A 31 5.174 -15.901 -4.007 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.783 -15.771 -3.923 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.075 -14.171 -3.598 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.867 -14.493 -5.159 1.00 0.00 H new ATOM 521 N ILE A 32 3.277 -11.829 -1.793 1.00 0.00 N ATOM 522 CA ILE A 32 2.175 -11.239 -1.053 1.00 0.00 C ATOM 523 C ILE A 32 2.699 -10.073 -0.210 1.00 0.00 C ATOM 524 O ILE A 32 3.633 -10.242 0.575 1.00 0.00 O ATOM 525 CB ILE A 32 1.477 -12.267 -0.145 1.00 0.00 C ATOM 526 CG1 ILE A 32 0.813 -13.359 -0.987 1.00 0.00 C ATOM 527 CG2 ILE A 32 0.453 -11.580 0.746 1.00 0.00 C ATOM 528 CD1 ILE A 32 -0.287 -12.850 -1.890 1.00 0.00 C ATOM 0 H ILE A 32 4.070 -12.117 -1.220 1.00 0.00 H new ATOM 0 HA ILE A 32 1.437 -10.883 -1.772 1.00 0.00 H new ATOM 0 HB ILE A 32 2.228 -12.734 0.492 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.573 -13.847 -1.596 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.402 -14.118 -0.322 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.032 -12.321 1.382 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.952 -10.838 1.369 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.297 -11.088 0.126 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.709 -13.682 -2.454 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.068 -12.388 -1.287 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.122 -12.113 -2.581 1.00 0.00 H new ATOM 540 N PRO A 33 2.058 -8.890 -0.403 1.00 0.00 N ATOM 541 CA PRO A 33 2.438 -7.703 0.344 1.00 0.00 C ATOM 542 C PRO A 33 2.018 -7.821 1.811 1.00 0.00 C ATOM 543 O PRO A 33 1.131 -8.604 2.145 1.00 0.00 O ATOM 544 CB PRO A 33 1.713 -6.563 -0.378 1.00 0.00 C ATOM 545 CG PRO A 33 0.517 -7.209 -0.989 1.00 0.00 C ATOM 546 CD PRO A 33 0.967 -8.593 -1.379 1.00 0.00 C ATOM 0 HA PRO A 33 3.516 -7.543 0.373 1.00 0.00 H new ATOM 0 HB2 PRO A 33 1.426 -5.773 0.316 1.00 0.00 H new ATOM 0 HB3 PRO A 33 2.348 -6.106 -1.137 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -0.312 -7.250 -0.282 1.00 0.00 H new ATOM 0 HG3 PRO A 33 0.169 -6.650 -1.857 1.00 0.00 H new ATOM 0 HD2 PRO A 33 0.154 -9.316 -1.305 1.00 0.00 H new ATOM 0 HD3 PRO A 33 1.328 -8.623 -2.407 1.00 0.00 H new ATOM 554 N VAL A 34 2.675 -7.029 2.645 1.00 0.00 N ATOM 555 CA VAL A 34 2.647 -7.266 4.078 1.00 0.00 C ATOM 556 C VAL A 34 1.964 -6.085 4.773 1.00 0.00 C ATOM 557 O VAL A 34 1.505 -6.210 5.908 1.00 0.00 O ATOM 558 CB VAL A 34 4.060 -7.465 4.657 1.00 0.00 C ATOM 559 CG1 VAL A 34 4.740 -8.658 4.002 1.00 0.00 C ATOM 560 CG2 VAL A 34 4.895 -6.208 4.465 1.00 0.00 C ATOM 0 H VAL A 34 3.230 -6.223 2.356 1.00 0.00 H new ATOM 0 HA VAL A 34 2.087 -8.184 4.256 1.00 0.00 H new ATOM 0 HB VAL A 34 3.970 -7.661 5.725 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.738 -8.784 4.423 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.152 -9.558 4.185 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.818 -8.488 2.928 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.891 -6.366 4.880 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.976 -5.984 3.401 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.417 -5.372 4.976 1.00 0.00 H new ATOM 570 N LYS A 35 1.923 -4.967 4.065 1.00 0.00 N ATOM 571 CA LYS A 35 1.259 -3.781 4.577 1.00 0.00 C ATOM 572 C LYS A 35 0.659 -2.993 3.411 1.00 0.00 C ATOM 573 O LYS A 35 1.231 -2.956 2.322 1.00 0.00 O ATOM 574 CB LYS A 35 2.235 -2.912 5.373 1.00 0.00 C ATOM 575 CG LYS A 35 2.684 -3.520 6.695 1.00 0.00 C ATOM 576 CD LYS A 35 3.372 -2.486 7.573 1.00 0.00 C ATOM 577 CE LYS A 35 2.362 -1.563 8.239 1.00 0.00 C ATOM 578 NZ LYS A 35 3.000 -0.672 9.246 1.00 0.00 N ATOM 0 H LYS A 35 2.339 -4.857 3.140 1.00 0.00 H new ATOM 0 HA LYS A 35 0.460 -4.084 5.253 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.114 -2.719 4.759 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.766 -1.948 5.571 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.822 -3.931 7.220 1.00 0.00 H new ATOM 0 HG3 LYS A 35 3.365 -4.349 6.504 1.00 0.00 H new ATOM 0 HD2 LYS A 35 3.964 -2.991 8.336 1.00 0.00 H new ATOM 0 HD3 LYS A 35 4.063 -1.897 6.970 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.869 -0.957 7.479 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.588 -2.160 8.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.277 -0.060 9.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.449 -1.249 9.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.721 -0.083 8.782 1.00 0.00 H new ATOM 591 N ARG A 36 -0.488 -2.384 3.679 1.00 0.00 N ATOM 592 CA ARG A 36 -1.160 -1.583 2.671 1.00 0.00 C ATOM 593 C ARG A 36 -1.852 -0.383 3.323 1.00 0.00 C ATOM 594 O ARG A 36 -2.332 -0.477 4.452 1.00 0.00 O ATOM 595 CB ARG A 36 -2.123 -2.406 1.829 1.00 0.00 C ATOM 596 CG ARG A 36 -1.471 -3.500 0.999 1.00 0.00 C ATOM 597 CD ARG A 36 -1.543 -4.855 1.605 1.00 0.00 C ATOM 598 NE ARG A 36 -2.892 -5.376 1.755 1.00 0.00 N ATOM 599 CZ ARG A 36 -3.540 -6.101 0.821 1.00 0.00 C ATOM 600 NH1 ARG A 36 -2.983 -6.359 -0.341 1.00 0.00 N ATOM 601 NH2 ARG A 36 -4.760 -6.526 1.097 1.00 0.00 N ATOM 0 H ARG A 36 -0.967 -2.430 4.578 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.403 -1.208 1.982 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.862 -2.862 2.488 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.663 -1.735 1.160 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.947 -3.528 0.019 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.424 -3.242 0.838 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.966 -5.546 0.990 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.067 -4.827 2.585 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.382 -5.179 2.628 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.047 -6.009 -0.547 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.486 -6.909 -1.037 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.186 -6.303 1.997 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.276 -7.077 0.411 1.00 0.00 H new ATOM 614 N GLY A 37 -1.883 0.715 2.584 1.00 0.00 N ATOM 615 CA GLY A 37 -2.499 1.935 3.081 1.00 0.00 C ATOM 616 C GLY A 37 -2.553 3.005 1.989 1.00 0.00 C ATOM 617 O GLY A 37 -2.375 2.705 0.810 1.00 0.00 O ATOM 0 H GLY A 37 -1.492 0.787 1.645 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.507 1.720 3.435 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.935 2.310 3.935 1.00 0.00 H new ATOM 621 N CYS A 38 -2.802 4.233 2.421 1.00 0.00 N ATOM 622 CA CYS A 38 -2.867 5.354 1.498 1.00 0.00 C ATOM 623 C CYS A 38 -1.545 6.123 1.582 1.00 0.00 C ATOM 624 O CYS A 38 -0.859 6.075 2.602 1.00 0.00 O ATOM 625 CB CYS A 38 -4.029 6.188 2.036 1.00 0.00 C ATOM 626 SG CYS A 38 -5.622 5.333 2.051 1.00 0.00 S ATOM 0 H CYS A 38 -2.961 4.476 3.399 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.015 5.077 0.454 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.792 6.506 3.051 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.121 7.091 1.433 1.00 0.00 H new ATOM 631 N ILE A 39 -1.228 6.811 0.496 1.00 0.00 N ATOM 632 CA ILE A 39 -0.128 7.761 0.506 1.00 0.00 C ATOM 633 C ILE A 39 -0.291 8.738 -0.661 1.00 0.00 C ATOM 634 O ILE A 39 -1.018 8.456 -1.612 1.00 0.00 O ATOM 635 CB ILE A 39 1.239 7.058 0.409 1.00 0.00 C ATOM 636 CG1 ILE A 39 2.365 8.028 0.776 1.00 0.00 C ATOM 637 CG2 ILE A 39 1.450 6.496 -0.989 1.00 0.00 C ATOM 638 CD1 ILE A 39 3.642 7.345 1.208 1.00 0.00 C ATOM 0 H ILE A 39 -1.713 6.730 -0.397 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.156 8.298 1.454 1.00 0.00 H new ATOM 0 HB ILE A 39 1.254 6.230 1.117 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.577 8.665 -0.083 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.023 8.680 1.580 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.421 6.003 -1.040 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.664 5.775 -1.214 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.417 7.307 -1.716 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.392 8.097 1.452 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.446 6.730 2.086 1.00 0.00 H new ATOM 0 HD13 ILE A 39 4.010 6.715 0.398 1.00 0.00 H new ATOM 650 N ASP A 40 0.398 9.863 -0.549 1.00 0.00 N ATOM 651 CA ASP A 40 0.328 10.887 -1.578 1.00 0.00 C ATOM 652 C ASP A 40 1.417 10.632 -2.621 1.00 0.00 C ATOM 653 O ASP A 40 1.140 10.608 -3.820 1.00 0.00 O ATOM 654 CB ASP A 40 0.479 12.283 -0.968 1.00 0.00 C ATOM 655 CG ASP A 40 1.690 12.445 -0.059 1.00 0.00 C ATOM 656 OD1 ASP A 40 2.308 11.455 0.258 1.00 0.00 O ATOM 657 OD2 ASP A 40 2.082 13.562 0.181 1.00 0.00 O ATOM 0 H ASP A 40 1.007 10.089 0.237 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.648 10.841 -2.060 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.545 13.013 -1.774 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -0.421 12.517 -0.399 1.00 0.00 H new ATOM 663 N VAL A 41 2.631 10.445 -2.128 1.00 0.00 N ATOM 664 CA VAL A 41 3.774 10.248 -3.005 1.00 0.00 C ATOM 665 C VAL A 41 4.329 8.836 -2.804 1.00 0.00 C ATOM 666 O VAL A 41 4.616 8.433 -1.679 1.00 0.00 O ATOM 667 CB VAL A 41 4.883 11.284 -2.747 1.00 0.00 C ATOM 668 CG1 VAL A 41 6.063 11.045 -3.676 1.00 0.00 C ATOM 669 CG2 VAL A 41 4.344 12.695 -2.923 1.00 0.00 C ATOM 0 H VAL A 41 2.850 10.425 -1.132 1.00 0.00 H new ATOM 0 HA VAL A 41 3.436 10.378 -4.033 1.00 0.00 H new ATOM 0 HB VAL A 41 5.227 11.172 -1.719 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.837 11.787 -3.479 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.465 10.047 -3.504 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.734 11.130 -4.712 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.141 13.415 -2.737 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.974 12.819 -3.941 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.530 12.864 -2.218 1.00 0.00 H new ATOM 679 N CYS A 42 4.464 8.123 -3.913 1.00 0.00 N ATOM 680 CA CYS A 42 4.900 6.738 -3.863 1.00 0.00 C ATOM 681 C CYS A 42 6.373 6.712 -3.454 1.00 0.00 C ATOM 682 O CYS A 42 7.217 7.312 -4.118 1.00 0.00 O ATOM 683 CB CYS A 42 4.663 6.023 -5.194 1.00 0.00 C ATOM 684 SG CYS A 42 5.067 4.237 -5.190 1.00 0.00 S ATOM 0 H CYS A 42 4.279 8.479 -4.851 1.00 0.00 H new ATOM 0 HA CYS A 42 4.311 6.195 -3.124 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.616 6.144 -5.474 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.257 6.514 -5.965 1.00 0.00 H new ATOM 689 N PRO A 43 6.647 5.991 -2.334 1.00 0.00 N ATOM 690 CA PRO A 43 8.000 5.898 -1.816 1.00 0.00 C ATOM 691 C PRO A 43 8.862 4.988 -2.694 1.00 0.00 C ATOM 692 O PRO A 43 8.387 3.969 -3.193 1.00 0.00 O ATOM 693 CB PRO A 43 7.818 5.338 -0.401 1.00 0.00 C ATOM 694 CG PRO A 43 6.544 4.566 -0.469 1.00 0.00 C ATOM 695 CD PRO A 43 5.677 5.311 -1.448 1.00 0.00 C ATOM 0 HA PRO A 43 8.521 6.855 -1.808 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.654 4.700 -0.115 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.760 6.137 0.338 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.722 3.543 -0.801 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.069 4.505 0.510 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.032 4.633 -2.007 1.00 0.00 H new ATOM 0 HD3 PRO A 43 5.027 6.026 -0.943 1.00 0.00 H new ATOM 703 N LYS A 44 10.115 5.390 -2.856 1.00 0.00 N ATOM 704 CA LYS A 44 11.038 4.639 -3.688 1.00 0.00 C ATOM 705 C LYS A 44 11.357 3.303 -3.014 1.00 0.00 C ATOM 706 O LYS A 44 11.229 3.171 -1.797 1.00 0.00 O ATOM 707 CB LYS A 44 12.318 5.439 -3.938 1.00 0.00 C ATOM 708 CG LYS A 44 12.121 6.697 -4.772 1.00 0.00 C ATOM 709 CD LYS A 44 13.434 7.438 -4.977 1.00 0.00 C ATOM 710 CE LYS A 44 13.245 8.672 -5.846 1.00 0.00 C ATOM 711 NZ LYS A 44 14.522 9.408 -6.054 1.00 0.00 N ATOM 0 H LYS A 44 10.511 6.225 -2.425 1.00 0.00 H new ATOM 0 HA LYS A 44 10.572 4.449 -4.655 1.00 0.00 H new ATOM 0 HB2 LYS A 44 12.750 5.719 -2.977 1.00 0.00 H new ATOM 0 HB3 LYS A 44 13.042 4.796 -4.438 1.00 0.00 H new ATOM 0 HG2 LYS A 44 11.697 6.431 -5.740 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.404 7.354 -4.279 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.843 7.731 -4.010 1.00 0.00 H new ATOM 0 HD3 LYS A 44 14.161 6.772 -5.442 1.00 0.00 H new ATOM 0 HE2 LYS A 44 12.836 8.376 -6.812 1.00 0.00 H new ATOM 0 HE3 LYS A 44 12.516 9.335 -5.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 14.349 10.242 -6.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 14.900 9.713 -5.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 15.210 8.784 -6.522 1.00 0.00 H new ATOM 724 N ASN A 45 11.767 2.346 -3.833 1.00 0.00 N ATOM 725 CA ASN A 45 11.969 0.988 -3.355 1.00 0.00 C ATOM 726 C ASN A 45 13.261 0.926 -2.538 1.00 0.00 C ATOM 727 O ASN A 45 14.233 1.610 -2.853 1.00 0.00 O ATOM 728 CB ASN A 45 12.001 -0.012 -4.496 1.00 0.00 C ATOM 729 CG ASN A 45 10.689 -0.151 -5.216 1.00 0.00 C ATOM 730 OD1 ASN A 45 9.620 0.119 -4.658 1.00 0.00 O ATOM 731 ND2 ASN A 45 10.758 -0.649 -6.425 1.00 0.00 N ATOM 0 H ASN A 45 11.965 2.483 -4.824 1.00 0.00 H new ATOM 0 HA ASN A 45 11.126 0.716 -2.720 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.767 0.290 -5.210 1.00 0.00 H new ATOM 0 HB3 ASN A 45 12.296 -0.986 -4.105 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.903 -0.831 -6.951 1.00 0.00 H new ATOM 0 HD22 ASN A 45 11.666 -0.855 -6.841 1.00 0.00 H new ATOM 738 N SER A 46 13.228 0.100 -1.502 1.00 0.00 N ATOM 739 CA SER A 46 14.398 -0.093 -0.663 1.00 0.00 C ATOM 740 C SER A 46 14.968 -1.497 -0.876 1.00 0.00 C ATOM 741 O SER A 46 14.404 -2.293 -1.624 1.00 0.00 O ATOM 742 CB SER A 46 14.043 0.131 0.794 1.00 0.00 C ATOM 743 OG SER A 46 13.174 -0.854 1.282 1.00 0.00 O ATOM 0 H SER A 46 12.410 -0.443 -1.225 1.00 0.00 H new ATOM 0 HA SER A 46 15.160 0.635 -0.942 1.00 0.00 H new ATOM 0 HB2 SER A 46 14.954 0.138 1.392 1.00 0.00 H new ATOM 0 HB3 SER A 46 13.580 1.111 0.907 1.00 0.00 H new ATOM 0 HG SER A 46 12.421 -0.962 0.664 1.00 0.00 H new ATOM 749 N LEU A 47 16.080 -1.759 -0.203 1.00 0.00 N ATOM 750 CA LEU A 47 16.768 -3.029 -0.360 1.00 0.00 C ATOM 751 C LEU A 47 16.004 -4.117 0.399 1.00 0.00 C ATOM 752 O LEU A 47 16.064 -5.290 0.035 1.00 0.00 O ATOM 753 CB LEU A 47 18.214 -2.924 0.138 1.00 0.00 C ATOM 754 CG LEU A 47 19.106 -1.950 -0.644 1.00 0.00 C ATOM 755 CD1 LEU A 47 20.470 -1.840 0.022 1.00 0.00 C ATOM 756 CD2 LEU A 47 19.245 -2.431 -2.081 1.00 0.00 C ATOM 0 H LEU A 47 16.521 -1.113 0.452 1.00 0.00 H new ATOM 0 HA LEU A 47 16.801 -3.293 -1.417 1.00 0.00 H new ATOM 0 HB2 LEU A 47 18.200 -2.618 1.184 1.00 0.00 H new ATOM 0 HB3 LEU A 47 18.667 -3.915 0.102 1.00 0.00 H new ATOM 0 HG LEU A 47 18.648 -0.961 -0.647 1.00 0.00 H new ATOM 0 HD11 LEU A 47 21.095 -1.147 -0.541 1.00 0.00 H new ATOM 0 HD12 LEU A 47 20.349 -1.474 1.041 1.00 0.00 H new ATOM 0 HD13 LEU A 47 20.945 -2.821 0.043 1.00 0.00 H new ATOM 0 HD21 LEU A 47 19.878 -1.739 -2.637 1.00 0.00 H new ATOM 0 HD22 LEU A 47 19.696 -3.423 -2.091 1.00 0.00 H new ATOM 0 HD23 LEU A 47 18.260 -2.475 -2.547 1.00 0.00 H new ATOM 768 N LEU A 48 15.305 -3.687 1.438 1.00 0.00 N ATOM 769 CA LEU A 48 14.672 -4.622 2.353 1.00 0.00 C ATOM 770 C LEU A 48 13.215 -4.832 1.933 1.00 0.00 C ATOM 771 O LEU A 48 12.752 -5.968 1.836 1.00 0.00 O ATOM 772 CB LEU A 48 14.762 -4.109 3.795 1.00 0.00 C ATOM 773 CG LEU A 48 16.185 -3.942 4.342 1.00 0.00 C ATOM 774 CD1 LEU A 48 16.140 -3.352 5.745 1.00 0.00 C ATOM 775 CD2 LEU A 48 16.888 -5.291 4.348 1.00 0.00 C ATOM 0 H LEU A 48 15.163 -2.703 1.667 1.00 0.00 H new ATOM 0 HA LEU A 48 15.193 -5.579 2.311 1.00 0.00 H new ATOM 0 HB2 LEU A 48 14.252 -3.147 3.854 1.00 0.00 H new ATOM 0 HB3 LEU A 48 14.219 -4.797 4.443 1.00 0.00 H new ATOM 0 HG LEU A 48 16.742 -3.258 3.702 1.00 0.00 H new ATOM 0 HD11 LEU A 48 17.155 -3.237 6.124 1.00 0.00 H new ATOM 0 HD12 LEU A 48 15.652 -2.378 5.715 1.00 0.00 H new ATOM 0 HD13 LEU A 48 15.580 -4.018 6.402 1.00 0.00 H new ATOM 0 HD21 LEU A 48 17.899 -5.172 4.737 1.00 0.00 H new ATOM 0 HD22 LEU A 48 16.336 -5.986 4.980 1.00 0.00 H new ATOM 0 HD23 LEU A 48 16.933 -5.682 3.332 1.00 0.00 H new ATOM 787 N VAL A 49 12.535 -3.720 1.696 1.00 0.00 N ATOM 788 CA VAL A 49 11.119 -3.764 1.373 1.00 0.00 C ATOM 789 C VAL A 49 10.882 -3.053 0.040 1.00 0.00 C ATOM 790 O VAL A 49 11.570 -2.085 -0.283 1.00 0.00 O ATOM 791 CB VAL A 49 10.259 -3.110 2.471 1.00 0.00 C ATOM 792 CG1 VAL A 49 10.367 -3.895 3.770 1.00 0.00 C ATOM 793 CG2 VAL A 49 10.679 -1.664 2.687 1.00 0.00 C ATOM 0 H VAL A 49 12.938 -2.783 1.721 1.00 0.00 H new ATOM 0 HA VAL A 49 10.822 -4.810 1.301 1.00 0.00 H new ATOM 0 HB VAL A 49 9.219 -3.122 2.146 1.00 0.00 H new ATOM 0 HG11 VAL A 49 9.753 -3.419 4.535 1.00 0.00 H new ATOM 0 HG12 VAL A 49 10.019 -4.915 3.609 1.00 0.00 H new ATOM 0 HG13 VAL A 49 11.406 -3.914 4.098 1.00 0.00 H new ATOM 0 HG21 VAL A 49 10.061 -1.218 3.466 1.00 0.00 H new ATOM 0 HG22 VAL A 49 11.725 -1.631 2.991 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.552 -1.106 1.759 1.00 0.00 H new ATOM 803 N LYS A 50 9.908 -3.561 -0.700 1.00 0.00 N ATOM 804 CA LYS A 50 9.552 -2.967 -1.978 1.00 0.00 C ATOM 805 C LYS A 50 8.221 -2.225 -1.837 1.00 0.00 C ATOM 806 O LYS A 50 7.347 -2.648 -1.082 1.00 0.00 O ATOM 807 CB LYS A 50 9.463 -4.034 -3.070 1.00 0.00 C ATOM 808 CG LYS A 50 9.056 -3.502 -4.438 1.00 0.00 C ATOM 809 CD LYS A 50 8.942 -4.627 -5.457 1.00 0.00 C ATOM 810 CE LYS A 50 8.476 -4.105 -6.808 1.00 0.00 C ATOM 811 NZ LYS A 50 8.284 -5.204 -7.793 1.00 0.00 N ATOM 0 H LYS A 50 9.354 -4.377 -0.440 1.00 0.00 H new ATOM 0 HA LYS A 50 10.329 -2.260 -2.271 1.00 0.00 H new ATOM 0 HB2 LYS A 50 10.431 -4.527 -3.159 1.00 0.00 H new ATOM 0 HB3 LYS A 50 8.745 -4.794 -2.761 1.00 0.00 H new ATOM 0 HG2 LYS A 50 8.101 -2.982 -4.359 1.00 0.00 H new ATOM 0 HG3 LYS A 50 9.790 -2.772 -4.780 1.00 0.00 H new ATOM 0 HD2 LYS A 50 9.908 -5.119 -5.569 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.242 -5.379 -5.094 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.539 -3.562 -6.683 1.00 0.00 H new ATOM 0 HE3 LYS A 50 9.207 -3.395 -7.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 7.966 -4.806 -8.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.184 -5.707 -7.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.567 -5.868 -7.437 1.00 0.00 H new ATOM 824 N TYR A 51 8.108 -1.130 -2.575 1.00 0.00 N ATOM 825 CA TYR A 51 6.911 -0.307 -2.516 1.00 0.00 C ATOM 826 C TYR A 51 6.204 -0.274 -3.873 1.00 0.00 C ATOM 827 O TYR A 51 6.822 0.028 -4.892 1.00 0.00 O ATOM 828 CB TYR A 51 7.261 1.113 -2.064 1.00 0.00 C ATOM 829 CG TYR A 51 7.833 1.188 -0.667 1.00 0.00 C ATOM 830 CD1 TYR A 51 9.203 1.185 -0.456 1.00 0.00 C ATOM 831 CD2 TYR A 51 6.999 1.262 0.439 1.00 0.00 C ATOM 832 CE1 TYR A 51 9.731 1.254 0.819 1.00 0.00 C ATOM 833 CE2 TYR A 51 7.514 1.331 1.719 1.00 0.00 C ATOM 834 CZ TYR A 51 8.882 1.327 1.905 1.00 0.00 C ATOM 835 OH TYR A 51 9.402 1.396 3.177 1.00 0.00 O ATOM 0 H TYR A 51 8.826 -0.793 -3.217 1.00 0.00 H new ATOM 0 HA TYR A 51 6.231 -0.749 -1.788 1.00 0.00 H new ATOM 0 HB2 TYR A 51 7.980 1.540 -2.764 1.00 0.00 H new ATOM 0 HB3 TYR A 51 6.364 1.731 -2.112 1.00 0.00 H new ATOM 0 HD1 TYR A 51 9.870 1.128 -1.304 1.00 0.00 H new ATOM 0 HD2 TYR A 51 5.928 1.266 0.297 1.00 0.00 H new ATOM 0 HE1 TYR A 51 10.801 1.251 0.965 1.00 0.00 H new ATOM 0 HE2 TYR A 51 6.850 1.388 2.569 1.00 0.00 H new ATOM 0 HH TYR A 51 8.670 1.443 3.827 1.00 0.00 H new ATOM 845 N VAL A 52 4.917 -0.588 -3.840 1.00 0.00 N ATOM 846 CA VAL A 52 4.094 -0.498 -5.035 1.00 0.00 C ATOM 847 C VAL A 52 2.899 0.415 -4.757 1.00 0.00 C ATOM 848 O VAL A 52 2.202 0.243 -3.756 1.00 0.00 O ATOM 849 CB VAL A 52 3.596 -1.881 -5.497 1.00 0.00 C ATOM 850 CG1 VAL A 52 2.761 -1.751 -6.761 1.00 0.00 C ATOM 851 CG2 VAL A 52 4.772 -2.819 -5.731 1.00 0.00 C ATOM 0 H VAL A 52 4.424 -0.905 -3.005 1.00 0.00 H new ATOM 0 HA VAL A 52 4.707 -0.085 -5.836 1.00 0.00 H new ATOM 0 HB VAL A 52 2.969 -2.302 -4.711 1.00 0.00 H new ATOM 0 HG11 VAL A 52 2.418 -2.737 -7.073 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.900 -1.112 -6.564 1.00 0.00 H new ATOM 0 HG13 VAL A 52 3.366 -1.310 -7.553 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.403 -3.791 -6.057 1.00 0.00 H new ATOM 0 HG22 VAL A 52 5.423 -2.402 -6.500 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.334 -2.936 -4.804 1.00 0.00 H new ATOM 861 N CYS A 53 2.697 1.365 -5.657 1.00 0.00 N ATOM 862 CA CYS A 53 1.593 2.301 -5.523 1.00 0.00 C ATOM 863 C CYS A 53 0.685 2.151 -6.747 1.00 0.00 C ATOM 864 O CYS A 53 1.131 1.702 -7.802 1.00 0.00 O ATOM 865 CB CYS A 53 2.088 3.740 -5.353 1.00 0.00 C ATOM 866 SG CYS A 53 3.396 3.954 -4.091 1.00 0.00 S ATOM 0 H CYS A 53 3.279 1.507 -6.482 1.00 0.00 H new ATOM 0 HA CYS A 53 1.026 2.072 -4.620 1.00 0.00 H new ATOM 0 HB2 CYS A 53 2.465 4.096 -6.312 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.241 4.373 -5.089 1.00 0.00 H new ATOM 871 N CYS A 54 -0.568 2.537 -6.564 1.00 0.00 N ATOM 872 CA CYS A 54 -1.518 2.540 -7.664 1.00 0.00 C ATOM 873 C CYS A 54 -2.598 3.582 -7.364 1.00 0.00 C ATOM 874 O CYS A 54 -2.962 3.789 -6.206 1.00 0.00 O ATOM 875 CB CYS A 54 -2.114 1.151 -7.900 1.00 0.00 C ATOM 876 SG CYS A 54 -2.676 0.290 -6.387 1.00 0.00 S ATOM 0 H CYS A 54 -0.948 2.850 -5.671 1.00 0.00 H new ATOM 0 HA CYS A 54 -1.006 2.805 -8.589 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -2.959 1.245 -8.583 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -1.369 0.531 -8.398 1.00 0.00 H new ATOM 881 N ASN A 55 -3.081 4.209 -8.424 1.00 0.00 N ATOM 882 CA ASN A 55 -3.731 5.503 -8.298 1.00 0.00 C ATOM 883 C ASN A 55 -5.247 5.319 -8.386 1.00 0.00 C ATOM 884 O ASN A 55 -5.954 6.191 -8.886 1.00 0.00 O ATOM 885 CB ASN A 55 -3.244 6.485 -9.348 1.00 0.00 C ATOM 886 CG ASN A 55 -3.538 6.058 -10.759 1.00 0.00 C ATOM 887 OD1 ASN A 55 -3.948 4.919 -11.012 1.00 0.00 O ATOM 888 ND2 ASN A 55 -3.255 6.937 -11.685 1.00 0.00 N ATOM 0 H ASN A 55 -3.036 3.846 -9.376 1.00 0.00 H new ATOM 0 HA ASN A 55 -3.472 5.925 -7.327 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -3.707 7.455 -9.168 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -2.168 6.619 -9.235 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -3.370 6.696 -12.669 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -2.920 7.864 -11.423 1.00 0.00 H new ATOM 895 N THR A 56 -5.700 4.176 -7.892 1.00 0.00 N ATOM 896 CA THR A 56 -7.127 3.897 -7.841 1.00 0.00 C ATOM 897 C THR A 56 -7.503 3.288 -6.488 1.00 0.00 C ATOM 898 O THR A 56 -6.630 2.951 -5.690 1.00 0.00 O ATOM 899 CB THR A 56 -7.557 2.943 -8.970 1.00 0.00 C ATOM 900 OG1 THR A 56 -6.801 1.727 -8.887 1.00 0.00 O ATOM 901 CG2 THR A 56 -7.329 3.586 -10.328 1.00 0.00 C ATOM 0 H THR A 56 -5.106 3.433 -7.524 1.00 0.00 H new ATOM 0 HA THR A 56 -7.650 4.844 -7.973 1.00 0.00 H new ATOM 0 HB THR A 56 -8.619 2.726 -8.856 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.077 1.120 -9.605 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.639 2.897 -11.114 1.00 0.00 H new ATOM 0 HG22 THR A 56 -7.913 4.503 -10.399 1.00 0.00 H new ATOM 0 HG23 THR A 56 -6.271 3.820 -10.447 1.00 0.00 H new ATOM 909 N ASP A 57 -8.804 3.167 -6.273 1.00 0.00 N ATOM 910 CA ASP A 57 -9.313 2.782 -4.969 1.00 0.00 C ATOM 911 C ASP A 57 -9.219 1.261 -4.816 1.00 0.00 C ATOM 912 O ASP A 57 -9.486 0.522 -5.761 1.00 0.00 O ATOM 913 CB ASP A 57 -10.757 3.257 -4.786 1.00 0.00 C ATOM 914 CG ASP A 57 -10.908 4.763 -4.624 1.00 0.00 C ATOM 915 OD1 ASP A 57 -10.303 5.309 -3.731 1.00 0.00 O ATOM 916 OD2 ASP A 57 -11.496 5.377 -5.481 1.00 0.00 O ATOM 0 H ASP A 57 -9.521 3.329 -6.980 1.00 0.00 H new ATOM 0 HA ASP A 57 -8.709 3.257 -4.197 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -11.344 2.936 -5.646 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -11.180 2.765 -3.910 1.00 0.00 H new ATOM 922 N ARG A 58 -8.837 0.841 -3.619 1.00 0.00 N ATOM 923 CA ARG A 58 -8.826 -0.575 -3.291 1.00 0.00 C ATOM 924 C ARG A 58 -8.065 -1.360 -4.360 1.00 0.00 C ATOM 925 O ARG A 58 -8.422 -2.495 -4.674 1.00 0.00 O ATOM 926 CB ARG A 58 -10.227 -1.126 -3.071 1.00 0.00 C ATOM 927 CG ARG A 58 -11.010 -0.457 -1.952 1.00 0.00 C ATOM 928 CD ARG A 58 -12.231 -1.192 -1.533 1.00 0.00 C ATOM 929 NE ARG A 58 -11.974 -2.492 -0.934 1.00 0.00 N ATOM 930 CZ ARG A 58 -12.919 -3.422 -0.694 1.00 0.00 C ATOM 931 NH1 ARG A 58 -14.184 -3.189 -0.964 1.00 0.00 N ATOM 932 NH2 ARG A 58 -12.542 -4.569 -0.156 1.00 0.00 N ATOM 0 H ARG A 58 -8.533 1.456 -2.864 1.00 0.00 H new ATOM 0 HA ARG A 58 -8.302 -0.695 -2.343 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -10.791 -1.027 -3.999 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -10.153 -2.192 -2.856 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -10.357 -0.340 -1.087 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -11.296 0.545 -2.273 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -12.782 -0.579 -0.820 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -12.875 -1.327 -2.402 1.00 0.00 H new ATOM 0 HE ARG A 58 -11.012 -2.715 -0.678 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -14.464 -2.292 -1.362 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -14.886 -3.905 -0.776 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -11.559 -4.730 0.065 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -13.234 -5.293 0.038 1.00 0.00 H new ATOM 945 N CYS A 59 -7.030 -0.726 -4.891 1.00 0.00 N ATOM 946 CA CYS A 59 -6.240 -1.334 -5.948 1.00 0.00 C ATOM 947 C CYS A 59 -5.176 -2.223 -5.303 1.00 0.00 C ATOM 948 O CYS A 59 -4.761 -3.225 -5.883 1.00 0.00 O ATOM 949 CB CYS A 59 -5.623 -0.283 -6.872 1.00 0.00 C ATOM 950 SG CYS A 59 -4.555 0.943 -6.032 1.00 0.00 S ATOM 0 H CYS A 59 -6.720 0.204 -4.609 1.00 0.00 H new ATOM 0 HA CYS A 59 -6.885 -1.943 -6.581 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -5.037 -0.791 -7.637 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -6.426 0.246 -7.385 1.00 0.00 H new ATOM 955 N ASN A 60 -4.764 -1.824 -4.108 1.00 0.00 N ATOM 956 CA ASN A 60 -3.719 -2.543 -3.398 1.00 0.00 C ATOM 957 C ASN A 60 -4.360 -3.495 -2.385 1.00 0.00 C ATOM 958 O ASN A 60 -5.228 -4.290 -2.741 1.00 0.00 O ATOM 959 CB ASN A 60 -2.811 -1.579 -2.630 1.00 0.00 C ATOM 960 CG ASN A 60 -3.570 -0.908 -1.483 1.00 0.00 C ATOM 961 OD1 ASN A 60 -4.765 -1.081 -1.309 1.00 0.00 O ATOM 962 ND2 ASN A 60 -2.809 -0.136 -0.712 1.00 0.00 N ATOM 963 OXT ASN A 60 -4.015 -3.469 -1.236 1.00 0.00 O ATOM 0 H ASN A 60 -5.135 -1.012 -3.614 1.00 0.00 H new ATOM 0 HA ASN A 60 -3.127 -3.089 -4.132 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -1.951 -2.120 -2.235 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -2.424 -0.819 -3.309 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -3.220 0.355 0.082 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -1.814 -0.035 -0.915 1.00 0.00 H new TER 970 ASN A 60