USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=15 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 Single : A 0 MET CE :methyl -167:sc= 0 (180deg=-0.0267) USER MOD Single : A 0 MET N :NH3+ -126:sc= 0.0247 (180deg=-0.347) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 1.97 K(o=2,f=-8!) 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+ 169:sc= 0 (180deg=-0.0579) USER MOD Single : A 19 ASN : amide:sc= -0.381 K(o=-0.38,f=-3.5!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.0115) USER MOD Single : A 24 MET CE :methyl -157:sc= -0.234 (180deg=-1.28) USER MOD Single : A 26 MET CE :methyl -163:sc= 0 (180deg=-0.222) USER MOD Single : A 27 MET CE :methyl -165:sc= -0.0331 (180deg=-0.327) 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= 0.727 K(o=0.73,f=-3.7!) USER MOD Single : A 46 SER OG : rot -43:sc= 1.36 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= 0.118 K(o=0.12,f=-3.7!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -1.55! USER MOD Single : A 60 ASN : amide:sc= -1.77! C(o=-1.8!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 -11.297 11.763 -0.052 1.00 0.00 N ATOM 2 CA MET A 0 -10.088 10.966 -0.148 1.00 0.00 C ATOM 3 C MET A 0 -10.405 9.544 -0.618 1.00 0.00 C ATOM 4 O MET A 0 -11.553 9.109 -0.556 1.00 0.00 O ATOM 5 CB MET A 0 -9.371 10.938 1.200 1.00 0.00 C ATOM 6 CG MET A 0 -8.896 12.299 1.690 1.00 0.00 C ATOM 7 SD MET A 0 -7.546 12.964 0.697 1.00 0.00 S ATOM 8 CE MET A 0 -8.415 14.184 -0.282 1.00 0.00 C ATOM 0 H1 MET A 0 -11.183 12.634 -0.608 1.00 0.00 H new ATOM 0 H2 MET A 0 -12.102 11.219 -0.422 1.00 0.00 H new ATOM 0 H3 MET A 0 -11.473 12.008 0.943 1.00 0.00 H new ATOM 0 HA MET A 0 -9.431 11.424 -0.887 1.00 0.00 H new ATOM 0 HB2 MET A 0 -10.042 10.511 1.946 1.00 0.00 H new ATOM 0 HB3 MET A 0 -8.511 10.272 1.126 1.00 0.00 H new ATOM 0 HG2 MET A 0 -9.732 12.998 1.674 1.00 0.00 H new ATOM 0 HG3 MET A 0 -8.571 12.214 2.727 1.00 0.00 H new ATOM 0 HE1 MET A 0 -7.776 14.517 -1.099 1.00 0.00 H new ATOM 0 HE2 MET A 0 -9.325 13.743 -0.689 1.00 0.00 H new ATOM 0 HE3 MET A 0 -8.675 15.036 0.346 1.00 0.00 H new ATOM 21 N LEU A 1 -9.366 8.861 -1.077 1.00 0.00 N ATOM 22 CA LEU A 1 -9.540 7.555 -1.690 1.00 0.00 C ATOM 23 C LEU A 1 -9.813 6.517 -0.600 1.00 0.00 C ATOM 24 O LEU A 1 -9.893 6.857 0.580 1.00 0.00 O ATOM 25 CB LEU A 1 -8.342 7.215 -2.578 1.00 0.00 C ATOM 26 CG LEU A 1 -8.500 7.529 -4.067 1.00 0.00 C ATOM 27 CD1 LEU A 1 -8.100 8.973 -4.368 1.00 0.00 C ATOM 28 CD2 LEU A 1 -7.722 6.528 -4.923 1.00 0.00 C ATOM 0 H LEU A 1 -8.401 9.188 -1.037 1.00 0.00 H new ATOM 0 HA LEU A 1 -10.406 7.558 -2.352 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -7.473 7.755 -2.203 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -8.127 6.152 -2.472 1.00 0.00 H new ATOM 0 HG LEU A 1 -9.553 7.426 -4.328 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -8.222 9.170 -5.433 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -8.734 9.652 -3.799 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -7.058 9.128 -4.087 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -7.851 6.773 -5.977 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -6.664 6.575 -4.666 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -8.096 5.521 -4.736 1.00 0.00 H new ATOM 40 N LYS A 2 -9.946 5.272 -1.033 1.00 0.00 N ATOM 41 CA LYS A 2 -10.069 4.165 -0.099 1.00 0.00 C ATOM 42 C LYS A 2 -9.088 3.061 -0.492 1.00 0.00 C ATOM 43 O LYS A 2 -9.100 2.587 -1.628 1.00 0.00 O ATOM 44 CB LYS A 2 -11.502 3.632 -0.072 1.00 0.00 C ATOM 45 CG LYS A 2 -12.116 3.408 -1.448 1.00 0.00 C ATOM 46 CD LYS A 2 -13.619 3.191 -1.355 1.00 0.00 C ATOM 47 CE LYS A 2 -13.949 1.915 -0.595 1.00 0.00 C ATOM 48 NZ LYS A 2 -15.415 1.673 -0.523 1.00 0.00 N ATOM 0 H LYS A 2 -9.971 5.005 -2.017 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.829 4.517 0.904 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.516 2.690 0.476 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -12.127 4.333 0.482 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -11.910 4.268 -2.085 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -11.650 2.543 -1.920 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -14.081 4.043 -0.857 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -14.044 3.139 -2.358 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -13.465 1.068 -1.081 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.542 1.978 0.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -15.596 0.794 0.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -15.875 2.469 -0.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -15.800 1.587 -1.485 1.00 0.00 H new ATOM 61 N CYS A 3 -8.258 2.681 0.468 1.00 0.00 N ATOM 62 CA CYS A 3 -7.230 1.683 0.221 1.00 0.00 C ATOM 63 C CYS A 3 -7.490 0.486 1.136 1.00 0.00 C ATOM 64 O CYS A 3 -8.261 0.584 2.089 1.00 0.00 O ATOM 65 CB CYS A 3 -5.825 2.259 0.419 1.00 0.00 C ATOM 66 SG CYS A 3 -5.465 3.762 -0.560 1.00 0.00 S ATOM 0 H CYS A 3 -8.276 3.047 1.420 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.277 1.359 -0.819 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.688 2.490 1.475 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.094 1.492 0.163 1.00 0.00 H new ATOM 71 N ASN A 4 -6.833 -0.619 0.812 1.00 0.00 N ATOM 72 CA ASN A 4 -7.140 -1.886 1.454 1.00 0.00 C ATOM 73 C ASN A 4 -6.177 -2.108 2.621 1.00 0.00 C ATOM 74 O ASN A 4 -4.990 -1.804 2.520 1.00 0.00 O ATOM 75 CB ASN A 4 -7.077 -3.044 0.473 1.00 0.00 C ATOM 76 CG ASN A 4 -8.240 -3.095 -0.478 1.00 0.00 C ATOM 77 OD1 ASN A 4 -9.346 -2.644 -0.162 1.00 0.00 O ATOM 78 ND2 ASN A 4 -8.017 -3.715 -1.609 1.00 0.00 N ATOM 0 H ASN A 4 -6.090 -0.663 0.114 1.00 0.00 H new ATOM 0 HA ASN A 4 -8.162 -1.845 1.830 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.153 -2.973 -0.101 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -7.034 -3.979 1.031 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -8.776 -3.845 -2.278 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -7.084 -4.069 -1.821 1.00 0.00 H new ATOM 85 N LYS A 5 -6.726 -2.634 3.707 1.00 0.00 N ATOM 86 CA LYS A 5 -5.906 -3.076 4.821 1.00 0.00 C ATOM 87 C LYS A 5 -5.122 -4.324 4.410 1.00 0.00 C ATOM 88 O LYS A 5 -5.257 -4.803 3.285 1.00 0.00 O ATOM 89 CB LYS A 5 -6.768 -3.358 6.053 1.00 0.00 C ATOM 90 CG LYS A 5 -7.518 -2.145 6.587 1.00 0.00 C ATOM 91 CD LYS A 5 -8.362 -2.507 7.800 1.00 0.00 C ATOM 92 CE LYS A 5 -9.178 -1.317 8.283 1.00 0.00 C ATOM 93 NZ LYS A 5 -10.044 -1.669 9.441 1.00 0.00 N ATOM 0 H LYS A 5 -7.729 -2.764 3.838 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.205 -2.284 5.083 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -7.490 -4.136 5.806 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.131 -3.753 6.844 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.807 -1.364 6.856 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -8.158 -1.737 5.805 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -9.030 -3.330 7.548 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.715 -2.857 8.604 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -8.506 -0.507 8.566 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -9.797 -0.946 7.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -10.583 -0.831 9.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -10.703 -2.424 9.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.452 -1.998 10.230 1.00 0.00 H new ATOM 106 N LEU A 6 -4.322 -4.817 5.344 1.00 0.00 N ATOM 107 CA LEU A 6 -3.757 -6.150 5.219 1.00 0.00 C ATOM 108 C LEU A 6 -4.886 -7.159 5.001 1.00 0.00 C ATOM 109 O LEU A 6 -4.724 -8.126 4.257 1.00 0.00 O ATOM 110 CB LEU A 6 -2.932 -6.506 6.462 1.00 0.00 C ATOM 111 CG LEU A 6 -2.258 -7.883 6.425 1.00 0.00 C ATOM 112 CD1 LEU A 6 -1.341 -7.983 5.213 1.00 0.00 C ATOM 113 CD2 LEU A 6 -1.476 -8.102 7.712 1.00 0.00 C ATOM 0 H LEU A 6 -4.052 -4.317 6.191 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.086 -6.179 4.360 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.163 -5.746 6.598 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.582 -6.461 7.336 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.020 -8.658 6.342 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.867 -8.964 5.195 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.925 -7.846 4.303 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.574 -7.211 5.272 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.997 -9.081 7.685 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.715 -7.328 7.811 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.155 -8.054 8.563 1.00 0.00 H new ATOM 125 N VAL A 7 -6.003 -6.901 5.665 1.00 0.00 N ATOM 126 CA VAL A 7 -7.217 -7.657 5.409 1.00 0.00 C ATOM 127 C VAL A 7 -7.878 -7.133 4.132 1.00 0.00 C ATOM 128 O VAL A 7 -8.298 -5.978 4.076 1.00 0.00 O ATOM 129 CB VAL A 7 -8.209 -7.567 6.583 1.00 0.00 C ATOM 130 CG1 VAL A 7 -9.486 -8.329 6.261 1.00 0.00 C ATOM 131 CG2 VAL A 7 -7.576 -8.105 7.858 1.00 0.00 C ATOM 0 H VAL A 7 -6.093 -6.179 6.380 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.943 -8.705 5.290 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.463 -6.519 6.740 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -10.176 -8.255 7.102 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.950 -7.902 5.372 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -9.248 -9.377 6.078 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -8.291 -8.034 8.677 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.294 -9.148 7.712 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.689 -7.519 8.099 1.00 0.00 H new ATOM 141 N PRO A 8 -7.953 -8.030 3.113 1.00 0.00 N ATOM 142 CA PRO A 8 -8.342 -7.615 1.777 1.00 0.00 C ATOM 143 C PRO A 8 -9.797 -7.140 1.751 1.00 0.00 C ATOM 144 O PRO A 8 -10.212 -6.447 0.824 1.00 0.00 O ATOM 145 CB PRO A 8 -8.124 -8.866 0.921 1.00 0.00 C ATOM 146 CG PRO A 8 -7.094 -9.648 1.663 1.00 0.00 C ATOM 147 CD PRO A 8 -7.390 -9.416 3.120 1.00 0.00 C ATOM 0 HA PRO A 8 -7.764 -6.767 1.409 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.047 -9.434 0.805 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.781 -8.607 -0.081 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.151 -10.708 1.414 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.088 -9.314 1.408 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.102 -10.142 3.511 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.492 -9.487 3.734 1.00 0.00 H new ATOM 155 N ILE A 9 -10.532 -7.535 2.780 1.00 0.00 N ATOM 156 CA ILE A 9 -11.969 -7.319 2.801 1.00 0.00 C ATOM 157 C ILE A 9 -12.298 -6.198 3.788 1.00 0.00 C ATOM 158 O ILE A 9 -13.416 -6.122 4.295 1.00 0.00 O ATOM 159 CB ILE A 9 -12.737 -8.596 3.188 1.00 0.00 C ATOM 160 CG1 ILE A 9 -12.322 -9.066 4.585 1.00 0.00 C ATOM 161 CG2 ILE A 9 -12.498 -9.693 2.162 1.00 0.00 C ATOM 162 CD1 ILE A 9 -13.227 -10.127 5.167 1.00 0.00 C ATOM 0 H ILE A 9 -10.159 -8.004 3.606 1.00 0.00 H new ATOM 0 HA ILE A 9 -12.282 -7.040 1.795 1.00 0.00 H new ATOM 0 HB ILE A 9 -13.803 -8.368 3.204 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -11.305 -9.455 4.540 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -12.306 -8.208 5.257 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -13.048 -10.588 2.452 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -12.841 -9.357 1.183 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -11.433 -9.921 2.115 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -12.868 -10.408 6.157 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -14.242 -9.736 5.246 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -13.225 -11.003 4.518 1.00 0.00 H new ATOM 174 N ALA A 10 -11.305 -5.355 4.031 1.00 0.00 N ATOM 175 CA ALA A 10 -11.514 -4.163 4.836 1.00 0.00 C ATOM 176 C ALA A 10 -10.620 -3.037 4.314 1.00 0.00 C ATOM 177 O ALA A 10 -9.454 -3.263 3.991 1.00 0.00 O ATOM 178 CB ALA A 10 -11.243 -4.490 6.307 1.00 0.00 C ATOM 0 H ALA A 10 -10.353 -5.474 3.684 1.00 0.00 H new ATOM 0 HA ALA A 10 -12.547 -3.823 4.761 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -11.399 -3.597 6.913 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -11.923 -5.276 6.636 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -10.214 -4.830 6.420 1.00 0.00 H new ATOM 184 N TYR A 11 -11.202 -1.849 4.245 1.00 0.00 N ATOM 185 CA TYR A 11 -10.498 -0.702 3.697 1.00 0.00 C ATOM 186 C TYR A 11 -10.325 0.393 4.753 1.00 0.00 C ATOM 187 O TYR A 11 -11.072 0.441 5.728 1.00 0.00 O ATOM 188 CB TYR A 11 -11.245 -0.151 2.480 1.00 0.00 C ATOM 189 CG TYR A 11 -12.633 0.362 2.793 1.00 0.00 C ATOM 190 CD1 TYR A 11 -12.840 1.688 3.146 1.00 0.00 C ATOM 191 CD2 TYR A 11 -13.733 -0.480 2.733 1.00 0.00 C ATOM 192 CE1 TYR A 11 -14.105 2.162 3.434 1.00 0.00 C ATOM 193 CE2 TYR A 11 -15.003 -0.017 3.017 1.00 0.00 C ATOM 194 CZ TYR A 11 -15.185 1.306 3.368 1.00 0.00 C ATOM 195 OH TYR A 11 -16.447 1.772 3.651 1.00 0.00 O ATOM 0 H TYR A 11 -12.153 -1.656 4.559 1.00 0.00 H new ATOM 0 HA TYR A 11 -9.507 -1.031 3.384 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -10.660 0.658 2.042 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -11.319 -0.935 1.726 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -11.997 2.361 3.196 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -13.594 -1.516 2.460 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -14.248 3.197 3.709 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -15.849 -0.686 2.965 1.00 0.00 H new ATOM 0 HH TYR A 11 -17.094 1.042 3.557 1.00 0.00 H new ATOM 205 N LYS A 12 -9.338 1.243 4.521 1.00 0.00 N ATOM 206 CA LYS A 12 -9.211 2.472 5.287 1.00 0.00 C ATOM 207 C LYS A 12 -9.448 3.670 4.368 1.00 0.00 C ATOM 208 O LYS A 12 -9.086 3.637 3.193 1.00 0.00 O ATOM 209 CB LYS A 12 -7.836 2.562 5.950 1.00 0.00 C ATOM 210 CG LYS A 12 -7.582 1.508 7.019 1.00 0.00 C ATOM 211 CD LYS A 12 -6.221 1.697 7.670 1.00 0.00 C ATOM 212 CE LYS A 12 -6.029 0.744 8.842 1.00 0.00 C ATOM 213 NZ LYS A 12 -4.718 0.947 9.515 1.00 0.00 N ATOM 0 H LYS A 12 -8.617 1.106 3.813 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.960 2.475 6.079 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.069 2.474 5.181 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.726 3.550 6.398 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.362 1.563 7.779 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.640 0.515 6.574 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.437 1.531 6.932 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.121 2.726 8.015 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.833 0.889 9.563 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.100 -0.285 8.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.627 0.279 10.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.949 0.783 8.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.660 1.921 9.875 1.00 0.00 H new ATOM 226 N THR A 13 -10.055 4.702 4.935 1.00 0.00 N ATOM 227 CA THR A 13 -10.166 5.977 4.249 1.00 0.00 C ATOM 228 C THR A 13 -8.836 6.729 4.302 1.00 0.00 C ATOM 229 O THR A 13 -8.221 6.835 5.363 1.00 0.00 O ATOM 230 CB THR A 13 -11.277 6.853 4.859 1.00 0.00 C ATOM 231 OG1 THR A 13 -12.527 6.154 4.799 1.00 0.00 O ATOM 232 CG2 THR A 13 -11.396 8.166 4.100 1.00 0.00 C ATOM 0 H THR A 13 -10.476 4.680 5.864 1.00 0.00 H new ATOM 0 HA THR A 13 -10.425 5.767 3.211 1.00 0.00 H new ATOM 0 HB THR A 13 -11.023 7.067 5.897 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.233 6.711 5.189 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.185 8.773 4.544 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.450 8.705 4.155 1.00 0.00 H new ATOM 0 HG23 THR A 13 -11.638 7.963 3.057 1.00 0.00 H new ATOM 240 N CYS A 14 -8.430 7.234 3.146 1.00 0.00 N ATOM 241 CA CYS A 14 -7.124 7.856 3.017 1.00 0.00 C ATOM 242 C CYS A 14 -7.146 9.181 3.782 1.00 0.00 C ATOM 243 O CYS A 14 -8.188 9.827 3.880 1.00 0.00 O ATOM 244 CB CYS A 14 -6.730 8.048 1.552 1.00 0.00 C ATOM 245 SG CYS A 14 -6.452 6.496 0.624 1.00 0.00 S ATOM 0 H CYS A 14 -8.984 7.225 2.289 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.363 7.203 3.445 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.512 8.619 1.052 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.821 8.648 1.510 1.00 0.00 H new ATOM 250 N PRO A 15 -5.954 9.559 4.316 1.00 0.00 N ATOM 251 CA PRO A 15 -5.813 10.823 5.016 1.00 0.00 C ATOM 252 C PRO A 15 -5.785 11.996 4.035 1.00 0.00 C ATOM 253 O PRO A 15 -5.453 11.820 2.864 1.00 0.00 O ATOM 254 CB PRO A 15 -4.496 10.677 5.785 1.00 0.00 C ATOM 255 CG PRO A 15 -3.664 9.784 4.931 1.00 0.00 C ATOM 256 CD PRO A 15 -4.630 8.807 4.315 1.00 0.00 C ATOM 0 HA PRO A 15 -6.649 11.036 5.682 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -4.015 11.643 5.936 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -4.658 10.244 6.772 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.137 10.352 4.164 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -2.907 9.269 5.522 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -4.328 8.528 3.305 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -4.692 7.886 4.895 1.00 0.00 H new ATOM 264 N GLU A 16 -6.136 13.164 4.548 1.00 0.00 N ATOM 265 CA GLU A 16 -6.147 14.367 3.732 1.00 0.00 C ATOM 266 C GLU A 16 -4.768 14.600 3.111 1.00 0.00 C ATOM 267 O GLU A 16 -3.753 14.544 3.805 1.00 0.00 O ATOM 268 CB GLU A 16 -6.570 15.579 4.566 1.00 0.00 C ATOM 269 CG GLU A 16 -6.655 16.882 3.784 1.00 0.00 C ATOM 270 CD GLU A 16 -7.120 18.013 4.657 1.00 0.00 C ATOM 271 OE1 GLU A 16 -7.391 17.777 5.811 1.00 0.00 O ATOM 272 OE2 GLU A 16 -7.099 19.134 4.205 1.00 0.00 O ATOM 0 H GLU A 16 -6.415 13.305 5.519 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.872 14.234 2.929 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.542 15.375 5.014 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.862 15.706 5.385 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.678 17.121 3.365 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.341 16.761 2.945 1.00 0.00 H new ATOM 280 N GLY A 17 -4.774 14.856 1.812 1.00 0.00 N ATOM 281 CA GLY A 17 -3.543 15.154 1.101 1.00 0.00 C ATOM 282 C GLY A 17 -2.981 13.900 0.425 1.00 0.00 C ATOM 283 O GLY A 17 -2.161 13.997 -0.484 1.00 0.00 O ATOM 0 H GLY A 17 -5.613 14.863 1.232 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.729 15.923 0.351 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.806 15.558 1.796 1.00 0.00 H new ATOM 287 N LYS A 18 -3.449 12.754 0.897 1.00 0.00 N ATOM 288 CA LYS A 18 -3.040 11.485 0.319 1.00 0.00 C ATOM 289 C LYS A 18 -4.088 11.031 -0.699 1.00 0.00 C ATOM 290 O LYS A 18 -5.269 11.340 -0.558 1.00 0.00 O ATOM 291 CB LYS A 18 -2.848 10.426 1.406 1.00 0.00 C ATOM 292 CG LYS A 18 -1.623 10.643 2.286 1.00 0.00 C ATOM 293 CD LYS A 18 -1.639 12.024 2.927 1.00 0.00 C ATOM 294 CE LYS A 18 -0.665 12.105 4.092 1.00 0.00 C ATOM 295 NZ LYS A 18 0.725 11.771 3.680 1.00 0.00 N ATOM 0 H LYS A 18 -4.107 12.678 1.673 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.083 11.617 -0.185 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.736 10.407 2.038 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.772 9.447 0.933 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.591 9.879 3.063 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.719 10.528 1.689 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.381 12.776 2.182 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.646 12.254 3.276 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.687 13.110 4.514 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.984 11.422 4.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.383 12.016 4.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.792 10.753 3.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.973 12.310 2.826 1.00 0.00 H new ATOM 308 N ASN A 19 -3.614 10.307 -1.703 1.00 0.00 N ATOM 309 CA ASN A 19 -4.446 9.988 -2.851 1.00 0.00 C ATOM 310 C ASN A 19 -4.262 8.513 -3.215 1.00 0.00 C ATOM 311 O ASN A 19 -5.236 7.796 -3.432 1.00 0.00 O ATOM 312 CB ASN A 19 -4.138 10.881 -4.037 1.00 0.00 C ATOM 313 CG ASN A 19 -4.995 10.607 -5.241 1.00 0.00 C ATOM 314 OD1 ASN A 19 -4.875 9.561 -5.890 1.00 0.00 O ATOM 315 ND2 ASN A 19 -5.804 11.576 -5.591 1.00 0.00 N ATOM 0 H ASN A 19 -2.666 9.933 -1.745 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.487 10.169 -2.584 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.267 11.922 -3.740 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.091 10.756 -4.312 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -6.372 11.487 -6.434 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -5.866 12.419 -5.021 1.00 0.00 H new ATOM 322 N LEU A 20 -3.003 8.103 -3.268 1.00 0.00 N ATOM 323 CA LEU A 20 -2.652 6.840 -3.898 1.00 0.00 C ATOM 324 C LEU A 20 -2.761 5.715 -2.866 1.00 0.00 C ATOM 325 O LEU A 20 -2.737 5.966 -1.663 1.00 0.00 O ATOM 326 CB LEU A 20 -1.240 6.909 -4.493 1.00 0.00 C ATOM 327 CG LEU A 20 -0.980 8.100 -5.422 1.00 0.00 C ATOM 328 CD1 LEU A 20 0.471 8.092 -5.888 1.00 0.00 C ATOM 329 CD2 LEU A 20 -1.928 8.037 -6.610 1.00 0.00 C ATOM 0 H LEU A 20 -2.213 8.623 -2.885 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.343 6.637 -4.716 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.520 6.943 -3.675 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.051 5.989 -5.046 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.160 9.029 -4.880 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.646 8.942 -6.548 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.131 8.162 -5.023 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.675 7.167 -6.427 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.742 8.885 -7.269 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.764 7.109 -7.157 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.958 8.073 -6.256 1.00 0.00 H new ATOM 341 N CYS A 21 -2.877 4.498 -3.377 1.00 0.00 N ATOM 342 CA CYS A 21 -2.867 3.324 -2.521 1.00 0.00 C ATOM 343 C CYS A 21 -1.537 2.593 -2.722 1.00 0.00 C ATOM 344 O CYS A 21 -1.107 2.379 -3.854 1.00 0.00 O ATOM 345 CB CYS A 21 -4.064 2.413 -2.798 1.00 0.00 C ATOM 346 SG CYS A 21 -5.699 3.172 -2.473 1.00 0.00 S ATOM 0 H CYS A 21 -2.978 4.300 -4.372 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.959 3.630 -1.479 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.027 2.095 -3.840 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.968 1.515 -2.187 1.00 0.00 H new ATOM 351 N TYR A 22 -0.923 2.235 -1.604 1.00 0.00 N ATOM 352 CA TYR A 22 0.377 1.585 -1.641 1.00 0.00 C ATOM 353 C TYR A 22 0.332 0.228 -0.936 1.00 0.00 C ATOM 354 O TYR A 22 -0.469 0.023 -0.027 1.00 0.00 O ATOM 355 CB TYR A 22 1.439 2.481 -1.000 1.00 0.00 C ATOM 356 CG TYR A 22 1.419 2.469 0.512 1.00 0.00 C ATOM 357 CD1 TYR A 22 2.126 1.512 1.227 1.00 0.00 C ATOM 358 CD2 TYR A 22 0.696 3.416 1.221 1.00 0.00 C ATOM 359 CE1 TYR A 22 2.111 1.497 2.608 1.00 0.00 C ATOM 360 CE2 TYR A 22 0.675 3.411 2.603 1.00 0.00 C ATOM 361 CZ TYR A 22 1.383 2.449 3.293 1.00 0.00 C ATOM 362 OH TYR A 22 1.366 2.439 4.668 1.00 0.00 O ATOM 0 H TYR A 22 -1.301 2.382 -0.668 1.00 0.00 H new ATOM 0 HA TYR A 22 0.642 1.417 -2.685 1.00 0.00 H new ATOM 0 HB2 TYR A 22 2.424 2.163 -1.343 1.00 0.00 H new ATOM 0 HB3 TYR A 22 1.295 3.504 -1.347 1.00 0.00 H new ATOM 0 HD1 TYR A 22 2.698 0.766 0.694 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.140 4.170 0.684 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.666 0.745 3.149 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.107 4.156 3.140 1.00 0.00 H new ATOM 0 HH TYR A 22 0.808 3.176 4.994 1.00 0.00 H new ATOM 372 N LYS A 23 1.202 -0.664 -1.385 1.00 0.00 N ATOM 373 CA LYS A 23 1.432 -1.910 -0.671 1.00 0.00 C ATOM 374 C LYS A 23 2.938 -2.143 -0.537 1.00 0.00 C ATOM 375 O LYS A 23 3.704 -1.819 -1.444 1.00 0.00 O ATOM 376 CB LYS A 23 0.764 -3.082 -1.391 1.00 0.00 C ATOM 377 CG LYS A 23 1.241 -3.296 -2.822 1.00 0.00 C ATOM 378 CD LYS A 23 0.643 -4.561 -3.421 1.00 0.00 C ATOM 379 CE LYS A 23 -0.868 -4.595 -3.246 1.00 0.00 C ATOM 380 NZ LYS A 23 -1.480 -5.773 -3.921 1.00 0.00 N ATOM 0 H LYS A 23 1.756 -0.550 -2.234 1.00 0.00 H new ATOM 0 HA LYS A 23 0.989 -1.839 0.323 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.944 -3.993 -0.821 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.314 -2.920 -1.401 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.964 -2.436 -3.432 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.329 -3.362 -2.839 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.890 -4.616 -4.481 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.086 -5.436 -2.945 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.110 -4.620 -2.183 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.301 -3.680 -3.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.489 -5.590 -4.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.000 -5.941 -4.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.378 -6.612 -3.315 1.00 0.00 H new ATOM 393 N MET A 24 3.319 -2.706 0.601 1.00 0.00 N ATOM 394 CA MET A 24 4.722 -2.954 0.880 1.00 0.00 C ATOM 395 C MET A 24 5.018 -4.454 0.915 1.00 0.00 C ATOM 396 O MET A 24 4.243 -5.229 1.472 1.00 0.00 O ATOM 397 CB MET A 24 5.118 -2.299 2.202 1.00 0.00 C ATOM 398 CG MET A 24 4.954 -0.786 2.230 1.00 0.00 C ATOM 399 SD MET A 24 5.697 -0.034 3.691 1.00 0.00 S ATOM 400 CE MET A 24 4.605 -0.638 4.975 1.00 0.00 C ATOM 0 H MET A 24 2.679 -2.997 1.340 1.00 0.00 H new ATOM 0 HA MET A 24 5.314 -2.514 0.077 1.00 0.00 H new ATOM 0 HB2 MET A 24 4.517 -2.732 3.002 1.00 0.00 H new ATOM 0 HB3 MET A 24 6.158 -2.543 2.417 1.00 0.00 H new ATOM 0 HG2 MET A 24 5.407 -0.359 1.336 1.00 0.00 H new ATOM 0 HG3 MET A 24 3.893 -0.539 2.199 1.00 0.00 H new ATOM 0 HE1 MET A 24 4.657 0.025 5.838 1.00 0.00 H new ATOM 0 HE2 MET A 24 3.582 -0.665 4.600 1.00 0.00 H new ATOM 0 HE3 MET A 24 4.910 -1.642 5.270 1.00 0.00 H new ATOM 410 N PHE A 25 6.142 -4.818 0.315 1.00 0.00 N ATOM 411 CA PHE A 25 6.611 -6.192 0.376 1.00 0.00 C ATOM 412 C PHE A 25 7.902 -6.295 1.191 1.00 0.00 C ATOM 413 O PHE A 25 8.518 -5.280 1.514 1.00 0.00 O ATOM 414 CB PHE A 25 6.895 -6.632 -1.063 1.00 0.00 C ATOM 415 CG PHE A 25 5.662 -6.626 -1.969 1.00 0.00 C ATOM 416 CD1 PHE A 25 4.993 -7.784 -2.213 1.00 0.00 C ATOM 417 CD2 PHE A 25 5.236 -5.462 -2.529 1.00 0.00 C ATOM 418 CE1 PHE A 25 3.848 -7.780 -3.054 1.00 0.00 C ATOM 419 CE2 PHE A 25 4.091 -5.458 -3.371 1.00 0.00 C ATOM 420 CZ PHE A 25 3.422 -6.616 -3.615 1.00 0.00 C ATOM 0 H PHE A 25 6.741 -4.186 -0.215 1.00 0.00 H new ATOM 0 HA PHE A 25 5.860 -6.821 0.854 1.00 0.00 H new ATOM 0 HB2 PHE A 25 7.651 -5.974 -1.491 1.00 0.00 H new ATOM 0 HB3 PHE A 25 7.318 -7.636 -1.048 1.00 0.00 H new ATOM 0 HD1 PHE A 25 5.332 -8.707 -1.767 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.767 -4.542 -2.334 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.316 -8.700 -3.248 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.752 -4.535 -3.817 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.552 -6.612 -4.255 1.00 0.00 H new ATOM 430 N MET A 26 8.272 -7.528 1.499 1.00 0.00 N ATOM 431 CA MET A 26 9.622 -7.813 1.963 1.00 0.00 C ATOM 432 C MET A 26 10.358 -8.727 0.982 1.00 0.00 C ATOM 433 O MET A 26 9.758 -9.629 0.402 1.00 0.00 O ATOM 434 CB MET A 26 9.576 -8.445 3.353 1.00 0.00 C ATOM 435 CG MET A 26 8.994 -7.547 4.435 1.00 0.00 C ATOM 436 SD MET A 26 8.930 -8.353 6.048 1.00 0.00 S ATOM 437 CE MET A 26 8.210 -7.054 7.047 1.00 0.00 C ATOM 0 H MET A 26 7.662 -8.343 1.437 1.00 0.00 H new ATOM 0 HA MET A 26 10.171 -6.873 2.021 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.987 -9.361 3.303 1.00 0.00 H new ATOM 0 HB3 MET A 26 10.587 -8.732 3.642 1.00 0.00 H new ATOM 0 HG2 MET A 26 9.594 -6.640 4.510 1.00 0.00 H new ATOM 0 HG3 MET A 26 7.988 -7.241 4.146 1.00 0.00 H new ATOM 0 HE1 MET A 26 8.379 -7.270 8.102 1.00 0.00 H new ATOM 0 HE2 MET A 26 8.673 -6.101 6.793 1.00 0.00 H new ATOM 0 HE3 MET A 26 7.138 -6.999 6.855 1.00 0.00 H new ATOM 447 N MET A 27 11.647 -8.460 0.829 1.00 0.00 N ATOM 448 CA MET A 27 12.440 -9.156 -0.169 1.00 0.00 C ATOM 449 C MET A 27 12.197 -10.665 -0.111 1.00 0.00 C ATOM 450 O MET A 27 12.294 -11.353 -1.125 1.00 0.00 O ATOM 451 CB MET A 27 13.923 -8.846 0.031 1.00 0.00 C ATOM 452 CG MET A 27 14.345 -7.460 -0.440 1.00 0.00 C ATOM 453 SD MET A 27 14.051 -7.205 -2.200 1.00 0.00 S ATOM 454 CE MET A 27 15.236 -8.344 -2.911 1.00 0.00 C ATOM 0 H MET A 27 12.161 -7.772 1.379 1.00 0.00 H new ATOM 0 HA MET A 27 12.134 -8.805 -1.155 1.00 0.00 H new ATOM 0 HB2 MET A 27 14.163 -8.945 1.090 1.00 0.00 H new ATOM 0 HB3 MET A 27 14.513 -9.592 -0.501 1.00 0.00 H new ATOM 0 HG2 MET A 27 13.800 -6.706 0.128 1.00 0.00 H new ATOM 0 HG3 MET A 27 15.404 -7.315 -0.228 1.00 0.00 H new ATOM 0 HE1 MET A 27 15.368 -8.118 -3.969 1.00 0.00 H new ATOM 0 HE2 MET A 27 16.191 -8.244 -2.396 1.00 0.00 H new ATOM 0 HE3 MET A 27 14.870 -9.365 -2.801 1.00 0.00 H new ATOM 464 N SER A 28 11.884 -11.135 1.089 1.00 0.00 N ATOM 465 CA SER A 28 11.500 -12.525 1.269 1.00 0.00 C ATOM 466 C SER A 28 10.195 -12.809 0.522 1.00 0.00 C ATOM 467 O SER A 28 10.185 -13.564 -0.449 1.00 0.00 O ATOM 468 CB SER A 28 11.357 -12.843 2.745 1.00 0.00 C ATOM 469 OG SER A 28 10.990 -14.177 2.963 1.00 0.00 O ATOM 0 H SER A 28 11.889 -10.579 1.944 1.00 0.00 H new ATOM 0 HA SER A 28 12.280 -13.166 0.857 1.00 0.00 H new ATOM 0 HB2 SER A 28 12.300 -12.639 3.252 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.609 -12.185 3.186 1.00 0.00 H new ATOM 0 HG SER A 28 10.910 -14.341 3.926 1.00 0.00 H new ATOM 475 N ASP A 29 9.128 -12.188 1.002 1.00 0.00 N ATOM 476 CA ASP A 29 7.808 -12.434 0.447 1.00 0.00 C ATOM 477 C ASP A 29 7.482 -11.350 -0.583 1.00 0.00 C ATOM 478 O ASP A 29 6.818 -10.366 -0.265 1.00 0.00 O ATOM 479 CB ASP A 29 6.751 -12.467 1.552 1.00 0.00 C ATOM 480 CG ASP A 29 5.363 -12.885 1.083 1.00 0.00 C ATOM 481 OD1 ASP A 29 5.215 -13.183 -0.079 1.00 0.00 O ATOM 482 OD2 ASP A 29 4.504 -13.055 1.913 1.00 0.00 O ATOM 0 H ASP A 29 9.150 -11.515 1.769 1.00 0.00 H new ATOM 0 HA ASP A 29 7.803 -13.407 -0.044 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.080 -13.154 2.332 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.686 -11.478 2.005 1.00 0.00 H new ATOM 488 N LEU A 30 7.968 -11.568 -1.797 1.00 0.00 N ATOM 489 CA LEU A 30 7.648 -10.678 -2.900 1.00 0.00 C ATOM 490 C LEU A 30 6.248 -11.003 -3.423 1.00 0.00 C ATOM 491 O LEU A 30 5.623 -10.177 -4.086 1.00 0.00 O ATOM 492 CB LEU A 30 8.694 -10.805 -4.016 1.00 0.00 C ATOM 493 CG LEU A 30 9.898 -9.862 -3.892 1.00 0.00 C ATOM 494 CD1 LEU A 30 9.861 -9.143 -2.551 1.00 0.00 C ATOM 495 CD2 LEU A 30 11.185 -10.659 -4.043 1.00 0.00 C ATOM 0 H LEU A 30 8.580 -12.347 -2.040 1.00 0.00 H new ATOM 0 HA LEU A 30 7.663 -9.647 -2.548 1.00 0.00 H new ATOM 0 HB2 LEU A 30 9.058 -11.832 -4.036 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.205 -10.621 -4.973 1.00 0.00 H new ATOM 0 HG LEU A 30 9.856 -9.112 -4.682 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.719 -8.476 -2.472 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.942 -8.562 -2.475 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.895 -9.875 -1.744 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.040 -9.989 -3.955 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.237 -11.418 -3.262 1.00 0.00 H new ATOM 0 HD23 LEU A 30 11.201 -11.142 -5.020 1.00 0.00 H new ATOM 507 N THR A 31 5.796 -12.206 -3.105 1.00 0.00 N ATOM 508 CA THR A 31 4.556 -12.713 -3.666 1.00 0.00 C ATOM 509 C THR A 31 3.356 -11.986 -3.053 1.00 0.00 C ATOM 510 O THR A 31 2.438 -11.584 -3.766 1.00 0.00 O ATOM 511 CB THR A 31 4.408 -14.228 -3.438 1.00 0.00 C ATOM 512 OG1 THR A 31 5.496 -14.917 -4.068 1.00 0.00 O ATOM 513 CG2 THR A 31 3.094 -14.730 -4.016 1.00 0.00 C ATOM 0 H THR A 31 6.267 -12.846 -2.465 1.00 0.00 H new ATOM 0 HA THR A 31 4.586 -12.529 -4.740 1.00 0.00 H new ATOM 0 HB THR A 31 4.418 -14.420 -2.365 1.00 0.00 H new ATOM 0 HG1 THR A 31 5.402 -15.881 -3.921 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.008 -15.803 -3.845 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.264 -14.217 -3.531 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.068 -14.530 -5.087 1.00 0.00 H new ATOM 521 N ILE A 32 3.405 -11.838 -1.736 1.00 0.00 N ATOM 522 CA ILE A 32 2.290 -11.261 -1.006 1.00 0.00 C ATOM 523 C ILE A 32 2.790 -10.084 -0.166 1.00 0.00 C ATOM 524 O ILE A 32 3.727 -10.232 0.618 1.00 0.00 O ATOM 525 CB ILE A 32 1.601 -12.296 -0.097 1.00 0.00 C ATOM 526 CG1 ILE A 32 0.960 -13.403 -0.938 1.00 0.00 C ATOM 527 CG2 ILE A 32 0.562 -11.622 0.785 1.00 0.00 C ATOM 528 CD1 ILE A 32 -0.146 -12.915 -1.846 1.00 0.00 C ATOM 0 H ILE A 32 4.200 -12.108 -1.157 1.00 0.00 H new ATOM 0 HA ILE A 32 1.552 -10.919 -1.732 1.00 0.00 H new ATOM 0 HB ILE A 32 2.355 -12.748 0.547 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.731 -13.879 -1.543 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.560 -14.167 -0.272 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.085 -12.368 1.421 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.046 -10.870 1.408 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.191 -11.144 0.159 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.551 -13.755 -2.410 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.937 -12.465 -1.246 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.252 -12.172 -2.538 1.00 0.00 H new ATOM 540 N PRO A 33 2.126 -8.913 -0.362 1.00 0.00 N ATOM 541 CA PRO A 33 2.469 -7.724 0.398 1.00 0.00 C ATOM 542 C PRO A 33 2.055 -7.870 1.862 1.00 0.00 C ATOM 543 O PRO A 33 1.173 -8.666 2.186 1.00 0.00 O ATOM 544 CB PRO A 33 1.709 -6.599 -0.311 1.00 0.00 C ATOM 545 CG PRO A 33 0.532 -7.277 -0.928 1.00 0.00 C ATOM 546 CD PRO A 33 1.025 -8.640 -1.335 1.00 0.00 C ATOM 0 HA PRO A 33 3.541 -7.532 0.428 1.00 0.00 H new ATOM 0 HB2 PRO A 33 1.399 -5.825 0.391 1.00 0.00 H new ATOM 0 HB3 PRO A 33 2.329 -6.115 -1.065 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -0.294 -7.353 -0.220 1.00 0.00 H new ATOM 0 HG3 PRO A 33 0.164 -6.719 -1.789 1.00 0.00 H new ATOM 0 HD2 PRO A 33 0.236 -9.389 -1.270 1.00 0.00 H new ATOM 0 HD3 PRO A 33 1.386 -8.646 -2.363 1.00 0.00 H new ATOM 554 N VAL A 34 2.709 -7.091 2.711 1.00 0.00 N ATOM 555 CA VAL A 34 2.675 -7.347 4.142 1.00 0.00 C ATOM 556 C VAL A 34 1.941 -6.201 4.841 1.00 0.00 C ATOM 557 O VAL A 34 1.447 -6.367 5.954 1.00 0.00 O ATOM 558 CB VAL A 34 4.090 -7.497 4.733 1.00 0.00 C ATOM 559 CG1 VAL A 34 4.836 -8.631 4.046 1.00 0.00 C ATOM 560 CG2 VAL A 34 4.864 -6.194 4.599 1.00 0.00 C ATOM 0 H VAL A 34 3.266 -6.282 2.436 1.00 0.00 H new ATOM 0 HA VAL A 34 2.150 -8.288 4.305 1.00 0.00 H new ATOM 0 HB VAL A 34 3.997 -7.736 5.792 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.834 -8.723 4.476 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.292 -9.564 4.190 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.918 -8.419 2.980 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.861 -6.318 5.022 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.947 -5.927 3.546 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.339 -5.402 5.134 1.00 0.00 H new ATOM 570 N LYS A 35 1.895 -5.066 4.160 1.00 0.00 N ATOM 571 CA LYS A 35 1.185 -3.910 4.679 1.00 0.00 C ATOM 572 C LYS A 35 0.629 -3.090 3.514 1.00 0.00 C ATOM 573 O LYS A 35 1.244 -3.024 2.449 1.00 0.00 O ATOM 574 CB LYS A 35 2.104 -3.054 5.553 1.00 0.00 C ATOM 575 CG LYS A 35 2.438 -3.670 6.905 1.00 0.00 C ATOM 576 CD LYS A 35 3.068 -2.648 7.839 1.00 0.00 C ATOM 577 CE LYS A 35 2.021 -1.708 8.419 1.00 0.00 C ATOM 578 NZ LYS A 35 2.585 -0.834 9.482 1.00 0.00 N ATOM 0 H LYS A 35 2.338 -4.922 3.253 1.00 0.00 H new ATOM 0 HA LYS A 35 0.359 -4.251 5.303 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.032 -2.870 5.012 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.632 -2.085 5.715 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.531 -4.070 7.359 1.00 0.00 H new ATOM 0 HG3 LYS A 35 3.121 -4.508 6.766 1.00 0.00 H new ATOM 0 HD2 LYS A 35 3.586 -3.163 8.648 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.818 -2.071 7.297 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.608 -1.089 7.622 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.197 -2.292 8.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.839 -0.210 9.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.956 -1.423 10.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.355 -0.258 9.086 1.00 0.00 H new ATOM 591 N ARG A 36 -0.525 -2.488 3.752 1.00 0.00 N ATOM 592 CA ARG A 36 -1.168 -1.672 2.737 1.00 0.00 C ATOM 593 C ARG A 36 -1.881 -0.481 3.384 1.00 0.00 C ATOM 594 O ARG A 36 -2.390 -0.591 4.497 1.00 0.00 O ATOM 595 CB ARG A 36 -2.105 -2.483 1.854 1.00 0.00 C ATOM 596 CG ARG A 36 -1.438 -3.601 1.069 1.00 0.00 C ATOM 597 CD ARG A 36 -1.536 -4.940 1.706 1.00 0.00 C ATOM 598 NE ARG A 36 -2.894 -5.438 1.854 1.00 0.00 N ATOM 599 CZ ARG A 36 -3.532 -6.201 0.944 1.00 0.00 C ATOM 600 NH1 ARG A 36 -2.955 -6.524 -0.193 1.00 0.00 N ATOM 601 NH2 ARG A 36 -4.763 -6.596 1.214 1.00 0.00 N ATOM 0 H ARG A 36 -1.033 -2.549 4.634 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.390 -1.286 2.078 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.887 -2.914 2.479 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.594 -1.808 1.152 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.887 -3.650 0.077 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.385 -3.354 0.931 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.963 -5.653 1.113 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.069 -4.896 2.690 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.399 -5.193 2.706 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.011 -6.196 -0.397 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.452 -7.102 -0.871 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.205 -6.323 2.092 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.271 -7.174 0.545 1.00 0.00 H new ATOM 614 N GLY A 37 -1.894 0.626 2.658 1.00 0.00 N ATOM 615 CA GLY A 37 -2.488 1.848 3.170 1.00 0.00 C ATOM 616 C GLY A 37 -2.541 2.929 2.085 1.00 0.00 C ATOM 617 O GLY A 37 -2.389 2.631 0.902 1.00 0.00 O ATOM 0 H GLY A 37 -1.503 0.702 1.719 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.495 1.643 3.533 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.910 2.209 4.020 1.00 0.00 H new ATOM 621 N CYS A 38 -2.759 4.157 2.530 1.00 0.00 N ATOM 622 CA CYS A 38 -2.834 5.282 1.613 1.00 0.00 C ATOM 623 C CYS A 38 -1.532 6.079 1.726 1.00 0.00 C ATOM 624 O CYS A 38 -0.864 6.042 2.757 1.00 0.00 O ATOM 625 CB CYS A 38 -4.062 6.153 1.883 1.00 0.00 C ATOM 626 SG CYS A 38 -5.644 5.237 1.988 1.00 0.00 S ATOM 0 H CYS A 38 -2.886 4.398 3.513 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.949 4.916 0.593 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.909 6.694 2.817 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.142 6.899 1.092 1.00 0.00 H new ATOM 631 N ILE A 39 -1.213 6.784 0.649 1.00 0.00 N ATOM 632 CA ILE A 39 -0.083 7.698 0.661 1.00 0.00 C ATOM 633 C ILE A 39 -0.239 8.709 -0.476 1.00 0.00 C ATOM 634 O ILE A 39 -0.994 8.476 -1.419 1.00 0.00 O ATOM 635 CB ILE A 39 1.258 6.957 0.519 1.00 0.00 C ATOM 636 CG1 ILE A 39 2.422 7.886 0.877 1.00 0.00 C ATOM 637 CG2 ILE A 39 1.420 6.415 -0.893 1.00 0.00 C ATOM 638 CD1 ILE A 39 3.691 7.157 1.256 1.00 0.00 C ATOM 0 H ILE A 39 -1.717 6.740 -0.237 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.074 8.210 1.623 1.00 0.00 H new ATOM 0 HB ILE A 39 1.264 6.115 1.212 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.628 8.538 0.028 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.121 8.527 1.706 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.374 5.894 -0.976 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.608 5.722 -1.112 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.395 7.240 -1.605 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.469 7.882 1.496 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.503 6.526 2.125 1.00 0.00 H new ATOM 0 HD13 ILE A 39 4.018 6.537 0.421 1.00 0.00 H new ATOM 650 N ASP A 40 0.485 9.811 -0.349 1.00 0.00 N ATOM 651 CA ASP A 40 0.404 10.877 -1.334 1.00 0.00 C ATOM 652 C ASP A 40 1.437 10.628 -2.435 1.00 0.00 C ATOM 653 O ASP A 40 1.100 10.625 -3.617 1.00 0.00 O ATOM 654 CB ASP A 40 0.628 12.243 -0.679 1.00 0.00 C ATOM 655 CG ASP A 40 1.879 12.328 0.186 1.00 0.00 C ATOM 656 OD1 ASP A 40 2.471 11.307 0.441 1.00 0.00 O ATOM 657 OD2 ASP A 40 2.319 13.420 0.452 1.00 0.00 O ATOM 0 H ASP A 40 1.130 9.989 0.421 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.594 10.882 -1.773 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.689 13.001 -1.460 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -0.240 12.485 -0.066 1.00 0.00 H new ATOM 663 N VAL A 41 2.675 10.423 -2.006 1.00 0.00 N ATOM 664 CA VAL A 41 3.769 10.237 -2.943 1.00 0.00 C ATOM 665 C VAL A 41 4.332 8.823 -2.789 1.00 0.00 C ATOM 666 O VAL A 41 4.701 8.414 -1.689 1.00 0.00 O ATOM 667 CB VAL A 41 4.891 11.271 -2.729 1.00 0.00 C ATOM 668 CG1 VAL A 41 6.020 11.044 -3.723 1.00 0.00 C ATOM 669 CG2 VAL A 41 4.345 12.684 -2.858 1.00 0.00 C ATOM 0 H VAL A 41 2.943 10.382 -1.023 1.00 0.00 H new ATOM 0 HA VAL A 41 3.378 10.380 -3.951 1.00 0.00 H new ATOM 0 HB VAL A 41 5.288 11.146 -1.721 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.804 11.783 -3.558 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.430 10.043 -3.586 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.636 11.143 -4.738 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.151 13.401 -2.704 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.923 12.821 -3.853 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.569 12.844 -2.109 1.00 0.00 H new ATOM 679 N CYS A 42 4.379 8.114 -3.908 1.00 0.00 N ATOM 680 CA CYS A 42 4.823 6.730 -3.899 1.00 0.00 C ATOM 681 C CYS A 42 6.328 6.712 -3.618 1.00 0.00 C ATOM 682 O CYS A 42 7.113 7.261 -4.389 1.00 0.00 O ATOM 683 CB CYS A 42 4.478 6.017 -5.207 1.00 0.00 C ATOM 684 SG CYS A 42 4.907 4.239 -5.247 1.00 0.00 S ATOM 0 H CYS A 42 4.117 8.472 -4.826 1.00 0.00 H new ATOM 0 HA CYS A 42 4.301 6.182 -3.115 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.409 6.123 -5.391 1.00 0.00 H new ATOM 0 HB3 CYS A 42 4.994 6.519 -6.025 1.00 0.00 H new ATOM 689 N PRO A 43 6.692 6.057 -2.484 1.00 0.00 N ATOM 690 CA PRO A 43 8.088 5.949 -2.098 1.00 0.00 C ATOM 691 C PRO A 43 8.837 4.975 -3.009 1.00 0.00 C ATOM 692 O PRO A 43 8.284 3.953 -3.417 1.00 0.00 O ATOM 693 CB PRO A 43 8.035 5.462 -0.646 1.00 0.00 C ATOM 694 CG PRO A 43 6.746 4.721 -0.550 1.00 0.00 C ATOM 695 CD PRO A 43 5.799 5.444 -1.470 1.00 0.00 C ATOM 0 HA PRO A 43 8.629 6.891 -2.190 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.882 4.817 -0.412 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.067 6.297 0.054 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.868 3.680 -0.851 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.372 4.715 0.474 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.084 4.760 -1.927 1.00 0.00 H new ATOM 0 HD3 PRO A 43 5.221 6.199 -0.937 1.00 0.00 H new ATOM 703 N LYS A 44 10.080 5.324 -3.304 1.00 0.00 N ATOM 704 CA LYS A 44 10.909 4.493 -4.161 1.00 0.00 C ATOM 705 C LYS A 44 11.252 3.195 -3.427 1.00 0.00 C ATOM 706 O LYS A 44 11.163 3.129 -2.202 1.00 0.00 O ATOM 707 CB LYS A 44 12.179 5.235 -4.575 1.00 0.00 C ATOM 708 CG LYS A 44 11.941 6.443 -5.471 1.00 0.00 C ATOM 709 CD LYS A 44 13.247 7.137 -5.825 1.00 0.00 C ATOM 710 CE LYS A 44 13.016 8.305 -6.772 1.00 0.00 C ATOM 711 NZ LYS A 44 14.285 8.998 -7.122 1.00 0.00 N ATOM 0 H LYS A 44 10.534 6.172 -2.965 1.00 0.00 H new ATOM 0 HA LYS A 44 10.357 4.255 -5.070 1.00 0.00 H new ATOM 0 HB2 LYS A 44 12.703 5.562 -3.677 1.00 0.00 H new ATOM 0 HB3 LYS A 44 12.839 4.539 -5.093 1.00 0.00 H new ATOM 0 HG2 LYS A 44 11.436 6.127 -6.384 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.278 7.147 -4.967 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.729 7.494 -4.915 1.00 0.00 H new ATOM 0 HD3 LYS A 44 13.928 6.421 -6.287 1.00 0.00 H new ATOM 0 HE2 LYS A 44 12.537 7.944 -7.682 1.00 0.00 H new ATOM 0 HE3 LYS A 44 12.330 9.016 -6.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 14.083 9.787 -7.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 14.730 9.365 -6.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 14.930 8.327 -7.586 1.00 0.00 H new ATOM 724 N ASN A 45 11.636 2.197 -4.207 1.00 0.00 N ATOM 725 CA ASN A 45 11.855 0.865 -3.666 1.00 0.00 C ATOM 726 C ASN A 45 13.140 0.862 -2.836 1.00 0.00 C ATOM 727 O ASN A 45 14.107 1.539 -3.180 1.00 0.00 O ATOM 728 CB ASN A 45 11.914 -0.187 -4.759 1.00 0.00 C ATOM 729 CG ASN A 45 10.604 -0.400 -5.465 1.00 0.00 C ATOM 730 OD1 ASN A 45 9.528 -0.144 -4.912 1.00 0.00 O ATOM 731 ND2 ASN A 45 10.685 -0.942 -6.653 1.00 0.00 N ATOM 0 H ASN A 45 11.802 2.283 -5.210 1.00 0.00 H new ATOM 0 HA ASN A 45 11.009 0.608 -3.028 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.668 0.104 -5.491 1.00 0.00 H new ATOM 0 HB3 ASN A 45 12.240 -1.132 -4.324 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.835 -1.173 -7.167 1.00 0.00 H new ATOM 0 HD22 ASN A 45 11.598 -1.133 -7.065 1.00 0.00 H new ATOM 738 N SER A 46 13.109 0.091 -1.759 1.00 0.00 N ATOM 739 CA SER A 46 14.270 -0.036 -0.895 1.00 0.00 C ATOM 740 C SER A 46 14.870 -1.438 -1.025 1.00 0.00 C ATOM 741 O SER A 46 14.330 -2.283 -1.736 1.00 0.00 O ATOM 742 CB SER A 46 13.891 0.258 0.543 1.00 0.00 C ATOM 743 OG SER A 46 13.043 -0.722 1.075 1.00 0.00 O ATOM 0 H SER A 46 12.297 -0.452 -1.465 1.00 0.00 H new ATOM 0 HA SER A 46 15.022 0.690 -1.203 1.00 0.00 H new ATOM 0 HB2 SER A 46 14.794 0.323 1.149 1.00 0.00 H new ATOM 0 HB3 SER A 46 13.400 1.230 0.597 1.00 0.00 H new ATOM 0 HG SER A 46 12.357 -0.954 0.415 1.00 0.00 H new ATOM 749 N LEU A 47 15.979 -1.639 -0.330 1.00 0.00 N ATOM 750 CA LEU A 47 16.703 -2.896 -0.424 1.00 0.00 C ATOM 751 C LEU A 47 15.964 -3.967 0.381 1.00 0.00 C ATOM 752 O LEU A 47 16.067 -5.155 0.081 1.00 0.00 O ATOM 753 CB LEU A 47 18.143 -2.728 0.076 1.00 0.00 C ATOM 754 CG LEU A 47 19.011 -1.765 -0.746 1.00 0.00 C ATOM 755 CD1 LEU A 47 20.369 -1.590 -0.081 1.00 0.00 C ATOM 756 CD2 LEU A 47 19.168 -2.303 -2.161 1.00 0.00 C ATOM 0 H LEU A 47 16.394 -0.953 0.301 1.00 0.00 H new ATOM 0 HA LEU A 47 16.751 -3.208 -1.467 1.00 0.00 H new ATOM 0 HB2 LEU A 47 18.114 -2.376 1.107 1.00 0.00 H new ATOM 0 HB3 LEU A 47 18.624 -3.706 0.087 1.00 0.00 H new ATOM 0 HG LEU A 47 18.527 -0.790 -0.794 1.00 0.00 H new ATOM 0 HD11 LEU A 47 20.978 -0.905 -0.671 1.00 0.00 H new ATOM 0 HD12 LEU A 47 20.234 -1.183 0.921 1.00 0.00 H new ATOM 0 HD13 LEU A 47 20.869 -2.556 -0.016 1.00 0.00 H new ATOM 0 HD21 LEU A 47 19.784 -1.619 -2.744 1.00 0.00 H new ATOM 0 HD22 LEU A 47 19.645 -3.282 -2.127 1.00 0.00 H new ATOM 0 HD23 LEU A 47 18.187 -2.394 -2.627 1.00 0.00 H new ATOM 768 N LEU A 48 15.235 -3.507 1.388 1.00 0.00 N ATOM 769 CA LEU A 48 14.618 -4.415 2.341 1.00 0.00 C ATOM 770 C LEU A 48 13.167 -4.669 1.929 1.00 0.00 C ATOM 771 O LEU A 48 12.723 -5.815 1.889 1.00 0.00 O ATOM 772 CB LEU A 48 14.694 -3.841 3.761 1.00 0.00 C ATOM 773 CG LEU A 48 16.113 -3.625 4.303 1.00 0.00 C ATOM 774 CD1 LEU A 48 16.054 -2.980 5.681 1.00 0.00 C ATOM 775 CD2 LEU A 48 16.844 -4.958 4.363 1.00 0.00 C ATOM 0 H LEU A 48 15.058 -2.518 1.565 1.00 0.00 H new ATOM 0 HA LEU A 48 15.158 -5.362 2.340 1.00 0.00 H new ATOM 0 HB2 LEU A 48 14.166 -2.887 3.779 1.00 0.00 H new ATOM 0 HB3 LEU A 48 14.163 -4.512 4.436 1.00 0.00 H new ATOM 0 HG LEU A 48 16.658 -2.956 3.637 1.00 0.00 H new ATOM 0 HD11 LEU A 48 17.066 -2.831 6.057 1.00 0.00 H new ATOM 0 HD12 LEU A 48 15.548 -2.017 5.611 1.00 0.00 H new ATOM 0 HD13 LEU A 48 15.506 -3.629 6.363 1.00 0.00 H new ATOM 0 HD21 LEU A 48 17.852 -4.803 4.748 1.00 0.00 H new ATOM 0 HD22 LEU A 48 16.305 -5.639 5.021 1.00 0.00 H new ATOM 0 HD23 LEU A 48 16.900 -5.388 3.363 1.00 0.00 H new ATOM 787 N VAL A 49 12.470 -3.583 1.638 1.00 0.00 N ATOM 788 CA VAL A 49 11.054 -3.663 1.324 1.00 0.00 C ATOM 789 C VAL A 49 10.797 -3.009 -0.036 1.00 0.00 C ATOM 790 O VAL A 49 11.477 -2.054 -0.406 1.00 0.00 O ATOM 791 CB VAL A 49 10.186 -2.983 2.400 1.00 0.00 C ATOM 792 CG1 VAL A 49 10.303 -3.723 3.724 1.00 0.00 C ATOM 793 CG2 VAL A 49 10.591 -1.526 2.567 1.00 0.00 C ATOM 0 H VAL A 49 12.859 -2.641 1.613 1.00 0.00 H new ATOM 0 HA VAL A 49 10.776 -4.717 1.294 1.00 0.00 H new ATOM 0 HB VAL A 49 9.146 -3.017 2.077 1.00 0.00 H new ATOM 0 HG11 VAL A 49 9.684 -3.229 4.473 1.00 0.00 H new ATOM 0 HG12 VAL A 49 9.967 -4.752 3.597 1.00 0.00 H new ATOM 0 HG13 VAL A 49 11.342 -3.719 4.053 1.00 0.00 H new ATOM 0 HG21 VAL A 49 9.968 -1.060 3.331 1.00 0.00 H new ATOM 0 HG22 VAL A 49 11.637 -1.471 2.869 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.459 -1.001 1.621 1.00 0.00 H new ATOM 803 N LYS A 50 9.815 -3.552 -0.742 1.00 0.00 N ATOM 804 CA LYS A 50 9.447 -3.019 -2.043 1.00 0.00 C ATOM 805 C LYS A 50 8.134 -2.247 -1.919 1.00 0.00 C ATOM 806 O LYS A 50 7.260 -2.622 -1.140 1.00 0.00 O ATOM 807 CB LYS A 50 9.323 -4.140 -3.076 1.00 0.00 C ATOM 808 CG LYS A 50 8.900 -3.673 -4.462 1.00 0.00 C ATOM 809 CD LYS A 50 8.746 -4.846 -5.419 1.00 0.00 C ATOM 810 CE LYS A 50 8.270 -4.387 -6.789 1.00 0.00 C ATOM 811 NZ LYS A 50 8.059 -5.530 -7.717 1.00 0.00 N ATOM 0 H LYS A 50 9.264 -4.355 -0.438 1.00 0.00 H new ATOM 0 HA LYS A 50 10.229 -2.342 -2.386 1.00 0.00 H new ATOM 0 HB2 LYS A 50 10.282 -4.652 -3.155 1.00 0.00 H new ATOM 0 HB3 LYS A 50 8.600 -4.871 -2.716 1.00 0.00 H new ATOM 0 HG2 LYS A 50 7.957 -3.131 -4.393 1.00 0.00 H new ATOM 0 HG3 LYS A 50 9.640 -2.976 -4.855 1.00 0.00 H new ATOM 0 HD2 LYS A 50 9.700 -5.364 -5.518 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.036 -5.563 -5.007 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.339 -3.830 -6.682 1.00 0.00 H new ATOM 0 HE3 LYS A 50 9.003 -3.703 -7.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 7.735 -5.174 -8.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 8.953 -6.047 -7.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.341 -6.170 -7.322 1.00 0.00 H new ATOM 824 N TYR A 51 8.034 -1.182 -2.702 1.00 0.00 N ATOM 825 CA TYR A 51 6.861 -0.325 -2.655 1.00 0.00 C ATOM 826 C TYR A 51 6.116 -0.339 -3.992 1.00 0.00 C ATOM 827 O TYR A 51 6.715 -0.106 -5.042 1.00 0.00 O ATOM 828 CB TYR A 51 7.262 1.104 -2.286 1.00 0.00 C ATOM 829 CG TYR A 51 7.874 1.233 -0.909 1.00 0.00 C ATOM 830 CD1 TYR A 51 9.249 1.173 -0.731 1.00 0.00 C ATOM 831 CD2 TYR A 51 7.076 1.416 0.210 1.00 0.00 C ATOM 832 CE1 TYR A 51 9.813 1.290 0.525 1.00 0.00 C ATOM 833 CE2 TYR A 51 7.629 1.535 1.471 1.00 0.00 C ATOM 834 CZ TYR A 51 8.999 1.471 1.624 1.00 0.00 C ATOM 835 OH TYR A 51 9.555 1.588 2.877 1.00 0.00 O ATOM 0 H TYR A 51 8.746 -0.893 -3.373 1.00 0.00 H new ATOM 0 HA TYR A 51 6.189 -0.712 -1.889 1.00 0.00 H new ATOM 0 HB2 TYR A 51 7.973 1.474 -3.025 1.00 0.00 H new ATOM 0 HB3 TYR A 51 6.382 1.744 -2.343 1.00 0.00 H new ATOM 0 HD1 TYR A 51 9.889 1.032 -1.589 1.00 0.00 H new ATOM 0 HD2 TYR A 51 6.003 1.466 0.094 1.00 0.00 H new ATOM 0 HE1 TYR A 51 10.885 1.240 0.646 1.00 0.00 H new ATOM 0 HE2 TYR A 51 6.993 1.677 2.332 1.00 0.00 H new ATOM 0 HH TYR A 51 8.844 1.712 3.540 1.00 0.00 H new ATOM 845 N VAL A 52 4.823 -0.614 -3.911 1.00 0.00 N ATOM 846 CA VAL A 52 3.961 -0.505 -5.076 1.00 0.00 C ATOM 847 C VAL A 52 2.794 0.430 -4.755 1.00 0.00 C ATOM 848 O VAL A 52 2.161 0.302 -3.708 1.00 0.00 O ATOM 849 CB VAL A 52 3.420 -1.878 -5.520 1.00 0.00 C ATOM 850 CG1 VAL A 52 2.543 -1.729 -6.754 1.00 0.00 C ATOM 851 CG2 VAL A 52 4.567 -2.838 -5.795 1.00 0.00 C ATOM 0 H VAL A 52 4.351 -0.912 -3.057 1.00 0.00 H new ATOM 0 HA VAL A 52 4.553 -0.102 -5.898 1.00 0.00 H new ATOM 0 HB VAL A 52 2.813 -2.288 -4.713 1.00 0.00 H new ATOM 0 HG11 VAL A 52 2.169 -2.708 -7.055 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.702 -1.074 -6.526 1.00 0.00 H new ATOM 0 HG13 VAL A 52 3.128 -1.299 -7.567 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.167 -3.803 -6.107 1.00 0.00 H new ATOM 0 HG22 VAL A 52 5.198 -2.433 -6.586 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.159 -2.967 -4.889 1.00 0.00 H new ATOM 861 N CYS A 53 2.544 1.350 -5.675 1.00 0.00 N ATOM 862 CA CYS A 53 1.440 2.283 -5.521 1.00 0.00 C ATOM 863 C CYS A 53 0.516 2.138 -6.731 1.00 0.00 C ATOM 864 O CYS A 53 0.925 1.624 -7.772 1.00 0.00 O ATOM 865 CB CYS A 53 1.934 3.721 -5.350 1.00 0.00 C ATOM 866 SG CYS A 53 3.265 3.933 -4.110 1.00 0.00 S ATOM 0 H CYS A 53 3.087 1.470 -6.530 1.00 0.00 H new ATOM 0 HA CYS A 53 0.887 2.048 -4.612 1.00 0.00 H new ATOM 0 HB2 CYS A 53 2.293 4.084 -6.313 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.089 4.349 -5.067 1.00 0.00 H new ATOM 871 N CYS A 54 -0.714 2.600 -6.554 1.00 0.00 N ATOM 872 CA CYS A 54 -1.672 2.613 -7.647 1.00 0.00 C ATOM 873 C CYS A 54 -2.754 3.644 -7.323 1.00 0.00 C ATOM 874 O CYS A 54 -3.075 3.867 -6.156 1.00 0.00 O ATOM 875 CB CYS A 54 -2.264 1.225 -7.899 1.00 0.00 C ATOM 876 SG CYS A 54 -2.800 0.335 -6.393 1.00 0.00 S ATOM 0 H CYS A 54 -1.069 2.968 -5.671 1.00 0.00 H new ATOM 0 HA CYS A 54 -1.168 2.893 -8.572 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -3.119 1.326 -8.568 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -1.523 0.618 -8.418 1.00 0.00 H new ATOM 881 N ASN A 55 -3.287 4.245 -8.376 1.00 0.00 N ATOM 882 CA ASN A 55 -3.998 5.505 -8.237 1.00 0.00 C ATOM 883 C ASN A 55 -5.504 5.253 -8.347 1.00 0.00 C ATOM 884 O ASN A 55 -6.244 6.098 -8.849 1.00 0.00 O ATOM 885 CB ASN A 55 -3.544 6.525 -9.266 1.00 0.00 C ATOM 886 CG ASN A 55 -3.786 6.100 -10.688 1.00 0.00 C ATOM 887 OD1 ASN A 55 -4.136 4.945 -10.960 1.00 0.00 O ATOM 888 ND2 ASN A 55 -3.525 7.001 -11.600 1.00 0.00 N ATOM 0 H ASN A 55 -3.241 3.884 -9.329 1.00 0.00 H new ATOM 0 HA ASN A 55 -3.771 5.923 -7.256 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -4.063 7.466 -9.084 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -2.480 6.716 -9.130 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -3.607 6.764 -12.589 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -3.240 7.940 -11.322 1.00 0.00 H new ATOM 895 N THR A 56 -5.911 4.086 -7.869 1.00 0.00 N ATOM 896 CA THR A 56 -7.324 3.753 -7.813 1.00 0.00 C ATOM 897 C THR A 56 -7.671 3.127 -6.461 1.00 0.00 C ATOM 898 O THR A 56 -6.782 2.827 -5.665 1.00 0.00 O ATOM 899 CB THR A 56 -7.723 2.786 -8.944 1.00 0.00 C ATOM 900 OG1 THR A 56 -6.915 1.604 -8.872 1.00 0.00 O ATOM 901 CG2 THR A 56 -7.532 3.445 -10.301 1.00 0.00 C ATOM 0 H THR A 56 -5.287 3.360 -7.517 1.00 0.00 H new ATOM 0 HA THR A 56 -7.883 4.680 -7.941 1.00 0.00 H new ATOM 0 HB THR A 56 -8.774 2.524 -8.824 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.171 0.989 -9.591 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.819 2.747 -11.088 1.00 0.00 H new ATOM 0 HG22 THR A 56 -8.155 4.338 -10.363 1.00 0.00 H new ATOM 0 HG23 THR A 56 -6.486 3.723 -10.426 1.00 0.00 H new ATOM 909 N ASP A 57 -8.966 2.951 -6.241 1.00 0.00 N ATOM 910 CA ASP A 57 -9.454 2.545 -4.935 1.00 0.00 C ATOM 911 C ASP A 57 -9.338 1.025 -4.801 1.00 0.00 C ATOM 912 O ASP A 57 -9.610 0.293 -5.753 1.00 0.00 O ATOM 913 CB ASP A 57 -10.902 2.998 -4.728 1.00 0.00 C ATOM 914 CG ASP A 57 -11.084 4.507 -4.649 1.00 0.00 C ATOM 915 OD1 ASP A 57 -10.406 5.127 -3.863 1.00 0.00 O ATOM 916 OD2 ASP A 57 -11.779 5.046 -5.477 1.00 0.00 O ATOM 0 H ASP A 57 -9.692 3.082 -6.946 1.00 0.00 H new ATOM 0 HA ASP A 57 -8.847 3.021 -4.165 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -11.511 2.613 -5.546 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -11.282 2.550 -3.810 1.00 0.00 H new ATOM 922 N ARG A 58 -8.934 0.595 -3.617 1.00 0.00 N ATOM 923 CA ARG A 58 -8.889 -0.823 -3.309 1.00 0.00 C ATOM 924 C ARG A 58 -8.100 -1.574 -4.385 1.00 0.00 C ATOM 925 O ARG A 58 -8.424 -2.713 -4.719 1.00 0.00 O ATOM 926 CB ARG A 58 -10.277 -1.414 -3.108 1.00 0.00 C ATOM 927 CG ARG A 58 -11.090 -0.769 -1.998 1.00 0.00 C ATOM 928 CD ARG A 58 -12.292 -1.542 -1.589 1.00 0.00 C ATOM 929 NE ARG A 58 -12.000 -2.819 -0.958 1.00 0.00 N ATOM 930 CZ ARG A 58 -12.907 -3.791 -0.741 1.00 0.00 C ATOM 931 NH1 ARG A 58 -14.170 -3.623 -1.066 1.00 0.00 N ATOM 932 NH2 ARG A 58 -12.500 -4.910 -0.168 1.00 0.00 N ATOM 0 H ARG A 58 -8.634 1.205 -2.857 1.00 0.00 H new ATOM 0 HA ARG A 58 -8.370 -0.942 -2.358 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -10.832 -1.328 -4.042 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -10.176 -2.478 -2.894 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -10.448 -0.631 -1.128 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -11.404 0.223 -2.323 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -12.881 -0.937 -0.900 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -12.912 -1.718 -2.468 1.00 0.00 H new ATOM 0 HE ARG A 58 -11.040 -2.991 -0.658 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -14.476 -2.747 -1.489 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -14.844 -4.369 -0.895 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -11.521 -5.020 0.098 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -13.164 -5.663 0.009 1.00 0.00 H new ATOM 945 N CYS A 59 -7.077 -0.905 -4.897 1.00 0.00 N ATOM 946 CA CYS A 59 -6.268 -1.473 -5.963 1.00 0.00 C ATOM 947 C CYS A 59 -5.156 -2.310 -5.327 1.00 0.00 C ATOM 948 O CYS A 59 -4.699 -3.290 -5.914 1.00 0.00 O ATOM 949 CB CYS A 59 -5.711 -0.392 -6.890 1.00 0.00 C ATOM 950 SG CYS A 59 -4.712 0.892 -6.055 1.00 0.00 S ATOM 0 H CYS A 59 -6.790 0.025 -4.593 1.00 0.00 H new ATOM 0 HA CYS A 59 -6.888 -2.112 -6.592 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -5.098 -0.869 -7.655 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -6.543 0.091 -7.403 1.00 0.00 H new ATOM 955 N ASN A 60 -4.753 -1.892 -4.137 1.00 0.00 N ATOM 956 CA ASN A 60 -3.673 -2.565 -3.435 1.00 0.00 C ATOM 957 C ASN A 60 -4.264 -3.589 -2.462 1.00 0.00 C ATOM 958 O ASN A 60 -5.446 -3.922 -2.548 1.00 0.00 O ATOM 959 CB ASN A 60 -2.840 -1.571 -2.624 1.00 0.00 C ATOM 960 CG ASN A 60 -3.651 -0.991 -1.465 1.00 0.00 C ATOM 961 OD1 ASN A 60 -4.827 -1.270 -1.295 1.00 0.00 O ATOM 962 ND2 ASN A 60 -2.962 -0.171 -0.677 1.00 0.00 N ATOM 963 OXT ASN A 60 -3.574 -4.073 -1.608 1.00 0.00 O ATOM 0 H ASN A 60 -5.154 -1.096 -3.641 1.00 0.00 H new ATOM 0 HA ASN A 60 -3.037 -3.048 -4.177 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -1.950 -2.068 -2.237 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -2.498 -0.764 -3.272 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -3.416 0.266 0.125 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -1.980 0.021 -0.875 1.00 0.00 H new TER 970 ASN A 60