USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 420 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 14 THR OG1 : rot -119:sc= -0.697 USER MOD Set 1.2: A 18 ASN : amide:sc= 0.325 K(o=-0.37,f=-1.5) USER MOD Single : A 11 GLN : amide:sc= -0.285 K(o=-0.28,f=-2.4!) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot -48:sc= 0.0824 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 SER OG : rot 59:sc= 0.805 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 94:sc= 1.29 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 140:sc= -0.285 (180deg=-1.32!) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.00144 USER MOD Single : A 44 GLN : amide:sc= -0.168 K(o=-0.17,f=-1.7!) USER MOD Single : A 47 LYS NZ :NH3+ -116:sc=-0.00275 (180deg=-0.51) USER MOD Single : A 52 SER OG : rot 76:sc= 0.055 USER MOD Single : A 59 GLN : amide:sc= -0.0851 X(o=-0.085,f=-0.58) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ -131:sc= 0.497 (180deg=-0.607) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 11 -11.501 -11.519 -5.282 1.00 0.00 N ATOM 2 CA GLN A 11 -10.166 -11.871 -4.732 1.00 0.00 C ATOM 3 C GLN A 11 -10.161 -11.798 -3.208 1.00 0.00 C ATOM 4 O GLN A 11 -10.962 -11.081 -2.609 1.00 0.00 O ATOM 5 CB GLN A 11 -9.130 -10.905 -5.313 1.00 0.00 C ATOM 6 CG GLN A 11 -8.285 -11.514 -6.422 1.00 0.00 C ATOM 7 CD GLN A 11 -6.872 -11.829 -5.970 1.00 0.00 C ATOM 8 OE1 GLN A 11 -6.378 -11.262 -4.996 1.00 0.00 O ATOM 9 NE2 GLN A 11 -6.213 -12.738 -6.681 1.00 0.00 N ATOM 0 HA GLN A 11 -9.922 -12.896 -5.011 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -9.643 -10.025 -5.700 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -8.473 -10.565 -4.512 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.761 -12.428 -6.777 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -8.248 -10.825 -7.266 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.662 -13.183 -7.481 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.258 -12.991 -6.426 1.00 0.00 H new ATOM 18 N ALA A 12 -9.251 -12.544 -2.588 1.00 0.00 N ATOM 19 CA ALA A 12 -9.142 -12.563 -1.135 1.00 0.00 C ATOM 20 C ALA A 12 -7.817 -11.961 -0.677 1.00 0.00 C ATOM 21 O ALA A 12 -6.746 -12.457 -1.024 1.00 0.00 O ATOM 22 CB ALA A 12 -9.283 -13.987 -0.615 1.00 0.00 C ATOM 0 H ALA A 12 -8.580 -13.142 -3.070 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.949 -11.955 -0.726 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -9.200 -13.987 0.472 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -10.255 -14.385 -0.905 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -8.495 -14.609 -1.039 1.00 0.00 H new ATOM 28 N CYS A 13 -7.897 -10.888 0.104 1.00 0.00 N ATOM 29 CA CYS A 13 -6.701 -10.221 0.606 1.00 0.00 C ATOM 30 C CYS A 13 -6.713 -10.149 2.130 1.00 0.00 C ATOM 31 O CYS A 13 -7.738 -10.396 2.766 1.00 0.00 O ATOM 32 CB CYS A 13 -6.585 -8.813 0.021 1.00 0.00 C ATOM 33 SG CYS A 13 -7.905 -7.672 0.551 1.00 0.00 S ATOM 0 H CYS A 13 -8.775 -10.463 0.402 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.837 -10.808 0.293 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.621 -8.392 0.305 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.595 -8.882 -1.067 1.00 0.00 H new ATOM 38 N THR A 14 -5.565 -9.811 2.707 1.00 0.00 N ATOM 39 CA THR A 14 -5.439 -9.705 4.156 1.00 0.00 C ATOM 40 C THR A 14 -5.418 -8.245 4.595 1.00 0.00 C ATOM 41 O THR A 14 -4.502 -7.497 4.255 1.00 0.00 O ATOM 42 CB THR A 14 -4.168 -10.411 4.629 1.00 0.00 C ATOM 43 OG1 THR A 14 -3.983 -10.232 6.021 1.00 0.00 O ATOM 44 CG2 THR A 14 -2.916 -9.922 3.933 1.00 0.00 C ATOM 0 H THR A 14 -4.708 -9.606 2.193 1.00 0.00 H new ATOM 0 HA THR A 14 -6.305 -10.188 4.608 1.00 0.00 H new ATOM 0 HB THR A 14 -4.314 -11.463 4.382 1.00 0.00 H new ATOM 0 HG1 THR A 14 -3.138 -9.763 6.181 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.051 -10.464 4.316 1.00 0.00 H new ATOM 0 HG22 THR A 14 -3.006 -10.093 2.860 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.788 -8.856 4.121 1.00 0.00 H new ATOM 52 N LEU A 15 -6.433 -7.847 5.355 1.00 0.00 N ATOM 53 CA LEU A 15 -6.534 -6.477 5.845 1.00 0.00 C ATOM 54 C LEU A 15 -5.301 -6.103 6.664 1.00 0.00 C ATOM 55 O LEU A 15 -4.570 -6.976 7.130 1.00 0.00 O ATOM 56 CB LEU A 15 -7.797 -6.307 6.695 1.00 0.00 C ATOM 57 CG LEU A 15 -8.127 -7.489 7.611 1.00 0.00 C ATOM 58 CD1 LEU A 15 -8.568 -6.997 8.982 1.00 0.00 C ATOM 59 CD2 LEU A 15 -9.204 -8.366 6.986 1.00 0.00 C ATOM 0 H LEU A 15 -7.199 -8.455 5.645 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.594 -5.812 4.984 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.686 -5.412 7.308 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.643 -6.135 6.030 1.00 0.00 H new ATOM 0 HG LEU A 15 -7.225 -8.088 7.735 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -8.798 -7.851 9.618 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.766 -6.413 9.434 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -9.456 -6.374 8.877 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -9.425 -9.201 7.651 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -10.108 -7.777 6.830 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.851 -8.749 6.029 1.00 0.00 H new ATOM 71 N PRO A 16 -5.055 -4.795 6.857 1.00 0.00 N ATOM 72 CA PRO A 16 -3.907 -4.312 7.629 1.00 0.00 C ATOM 73 C PRO A 16 -3.816 -4.975 9.000 1.00 0.00 C ATOM 74 O PRO A 16 -2.737 -5.069 9.586 1.00 0.00 O ATOM 75 CB PRO A 16 -4.163 -2.803 7.773 1.00 0.00 C ATOM 76 CG PRO A 16 -5.572 -2.588 7.325 1.00 0.00 C ATOM 77 CD PRO A 16 -5.868 -3.685 6.345 1.00 0.00 C ATOM 0 HA PRO A 16 -2.963 -4.543 7.135 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.026 -2.479 8.805 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.466 -2.228 7.164 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -6.260 -2.624 8.170 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.688 -1.609 6.861 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.929 -3.935 6.324 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.585 -3.409 5.329 1.00 0.00 H new ATOM 85 N ASN A 17 -4.957 -5.433 9.507 1.00 0.00 N ATOM 86 CA ASN A 17 -5.007 -6.092 10.809 1.00 0.00 C ATOM 87 C ASN A 17 -4.732 -7.591 10.682 1.00 0.00 C ATOM 88 O ASN A 17 -4.527 -8.279 11.682 1.00 0.00 O ATOM 89 CB ASN A 17 -6.372 -5.864 11.465 1.00 0.00 C ATOM 90 CG ASN A 17 -6.288 -4.944 12.668 1.00 0.00 C ATOM 91 OD1 ASN A 17 -6.281 -5.398 13.812 1.00 0.00 O ATOM 92 ND2 ASN A 17 -6.225 -3.642 12.414 1.00 0.00 N ATOM 0 H ASN A 17 -5.859 -5.360 9.037 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.230 -5.656 11.436 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.058 -5.438 10.732 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.789 -6.823 11.773 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.168 -2.975 13.183 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.234 -3.310 11.450 1.00 0.00 H new ATOM 99 N ASN A 18 -4.730 -8.093 9.447 1.00 0.00 N ATOM 100 CA ASN A 18 -4.483 -9.508 9.194 1.00 0.00 C ATOM 101 C ASN A 18 -5.586 -10.373 9.792 1.00 0.00 C ATOM 102 O ASN A 18 -5.454 -10.888 10.902 1.00 0.00 O ATOM 103 CB ASN A 18 -3.124 -9.923 9.764 1.00 0.00 C ATOM 104 CG ASN A 18 -2.018 -9.859 8.729 1.00 0.00 C ATOM 105 OD1 ASN A 18 -2.063 -9.046 7.806 1.00 0.00 O ATOM 106 ND2 ASN A 18 -1.017 -10.719 8.878 1.00 0.00 N ATOM 0 H ASN A 18 -4.897 -7.538 8.607 1.00 0.00 H new ATOM 0 HA ASN A 18 -4.477 -9.659 8.115 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.871 -9.274 10.602 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.192 -10.938 10.156 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.244 -10.723 8.212 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.021 -11.376 9.658 1.00 0.00 H new ATOM 113 N ASP A 19 -6.676 -10.530 9.046 1.00 0.00 N ATOM 114 CA ASP A 19 -7.804 -11.334 9.502 1.00 0.00 C ATOM 115 C ASP A 19 -8.601 -11.879 8.319 1.00 0.00 C ATOM 116 O ASP A 19 -9.790 -12.169 8.442 1.00 0.00 O ATOM 117 CB ASP A 19 -8.716 -10.505 10.407 1.00 0.00 C ATOM 118 CG ASP A 19 -8.057 -10.156 11.727 1.00 0.00 C ATOM 119 OD1 ASP A 19 -7.773 -11.086 12.513 1.00 0.00 O ATOM 120 OD2 ASP A 19 -7.825 -8.955 11.977 1.00 0.00 O ATOM 0 H ASP A 19 -6.801 -10.111 8.124 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.409 -12.177 10.069 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -8.999 -9.587 9.891 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.635 -11.059 10.598 1.00 0.00 H new ATOM 125 N LYS A 20 -7.937 -12.015 7.172 1.00 0.00 N ATOM 126 CA LYS A 20 -8.584 -12.526 5.968 1.00 0.00 C ATOM 127 C LYS A 20 -9.704 -11.596 5.512 1.00 0.00 C ATOM 128 O LYS A 20 -10.482 -11.099 6.326 1.00 0.00 O ATOM 129 CB LYS A 20 -9.141 -13.929 6.218 1.00 0.00 C ATOM 130 CG LYS A 20 -8.129 -14.886 6.827 1.00 0.00 C ATOM 131 CD LYS A 20 -8.602 -15.425 8.169 1.00 0.00 C ATOM 132 CE LYS A 20 -7.432 -15.764 9.078 1.00 0.00 C ATOM 133 NZ LYS A 20 -6.875 -17.115 8.783 1.00 0.00 N ATOM 0 H LYS A 20 -6.952 -11.778 7.053 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.834 -12.575 5.178 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -10.004 -13.856 6.880 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -9.498 -14.343 5.275 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.955 -15.716 6.142 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.175 -14.374 6.956 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.239 -14.686 8.655 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -9.211 -16.315 8.010 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.650 -15.014 8.958 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.756 -15.724 10.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.079 -17.310 9.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.614 -17.833 8.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.542 -17.146 7.798 1.00 0.00 H new ATOM 147 N GLY A 21 -9.780 -11.365 4.206 1.00 0.00 N ATOM 148 CA GLY A 21 -10.808 -10.497 3.665 1.00 0.00 C ATOM 149 C GLY A 21 -10.988 -10.669 2.171 1.00 0.00 C ATOM 150 O GLY A 21 -10.675 -11.722 1.617 1.00 0.00 O ATOM 0 H GLY A 21 -9.147 -11.764 3.512 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -11.753 -10.703 4.167 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -10.552 -9.459 3.879 1.00 0.00 H new ATOM 154 N THR A 22 -11.497 -9.630 1.519 1.00 0.00 N ATOM 155 CA THR A 22 -11.723 -9.664 0.078 1.00 0.00 C ATOM 156 C THR A 22 -11.151 -8.417 -0.585 1.00 0.00 C ATOM 157 O THR A 22 -11.147 -7.339 0.006 1.00 0.00 O ATOM 158 CB THR A 22 -13.218 -9.781 -0.223 1.00 0.00 C ATOM 159 OG1 THR A 22 -13.832 -10.721 0.641 1.00 0.00 O ATOM 160 CG2 THR A 22 -13.510 -10.206 -1.646 1.00 0.00 C ATOM 0 H THR A 22 -11.762 -8.752 1.966 1.00 0.00 H new ATOM 0 HA THR A 22 -11.213 -10.537 -0.328 1.00 0.00 H new ATOM 0 HB THR A 22 -13.623 -8.781 -0.069 1.00 0.00 H new ATOM 0 HG1 THR A 22 -14.788 -10.780 0.434 1.00 0.00 H new ATOM 0 HG21 THR A 22 -14.588 -10.270 -1.793 1.00 0.00 H new ATOM 0 HG22 THR A 22 -13.092 -9.474 -2.337 1.00 0.00 H new ATOM 0 HG23 THR A 22 -13.060 -11.181 -1.834 1.00 0.00 H new ATOM 168 N CYS A 23 -10.664 -8.567 -1.811 1.00 0.00 N ATOM 169 CA CYS A 23 -10.085 -7.445 -2.541 1.00 0.00 C ATOM 170 C CYS A 23 -10.859 -7.159 -3.822 1.00 0.00 C ATOM 171 O CYS A 23 -11.006 -8.028 -4.680 1.00 0.00 O ATOM 172 CB CYS A 23 -8.619 -7.725 -2.873 1.00 0.00 C ATOM 173 SG CYS A 23 -7.633 -6.226 -3.186 1.00 0.00 S ATOM 0 H CYS A 23 -10.658 -9.451 -2.319 1.00 0.00 H new ATOM 0 HA CYS A 23 -10.147 -6.566 -1.900 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -8.169 -8.278 -2.048 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -8.572 -8.369 -3.751 1.00 0.00 H new ATOM 178 N LYS A 24 -11.345 -5.927 -3.943 1.00 0.00 N ATOM 179 CA LYS A 24 -12.101 -5.509 -5.116 1.00 0.00 C ATOM 180 C LYS A 24 -11.811 -4.051 -5.449 1.00 0.00 C ATOM 181 O LYS A 24 -11.213 -3.329 -4.650 1.00 0.00 O ATOM 182 CB LYS A 24 -13.599 -5.703 -4.880 1.00 0.00 C ATOM 183 CG LYS A 24 -14.110 -5.016 -3.624 1.00 0.00 C ATOM 184 CD LYS A 24 -15.612 -5.190 -3.464 1.00 0.00 C ATOM 185 CE LYS A 24 -15.943 -6.303 -2.482 1.00 0.00 C ATOM 186 NZ LYS A 24 -17.084 -7.137 -2.948 1.00 0.00 N ATOM 0 H LYS A 24 -11.227 -5.199 -3.239 1.00 0.00 H new ATOM 0 HA LYS A 24 -11.793 -6.127 -5.959 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -14.147 -5.321 -5.742 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -13.813 -6.770 -4.813 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -13.601 -5.425 -2.752 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -13.868 -3.954 -3.665 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -16.053 -4.255 -3.118 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -16.059 -5.414 -4.433 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -15.066 -6.935 -2.341 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -16.183 -5.870 -1.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -17.276 -7.883 -2.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -17.928 -6.540 -3.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -16.846 -7.572 -3.862 1.00 0.00 H new ATOM 200 N SER A 25 -12.233 -3.621 -6.634 1.00 0.00 N ATOM 201 CA SER A 25 -12.015 -2.245 -7.067 1.00 0.00 C ATOM 202 C SER A 25 -12.622 -1.259 -6.075 1.00 0.00 C ATOM 203 O SER A 25 -13.203 -1.657 -5.066 1.00 0.00 O ATOM 204 CB SER A 25 -12.618 -2.024 -8.456 1.00 0.00 C ATOM 205 OG SER A 25 -11.689 -2.355 -9.474 1.00 0.00 O ATOM 0 H SER A 25 -12.727 -4.204 -7.310 1.00 0.00 H new ATOM 0 HA SER A 25 -10.940 -2.071 -7.112 1.00 0.00 H new ATOM 0 HB2 SER A 25 -13.516 -2.632 -8.567 1.00 0.00 H new ATOM 0 HB3 SER A 25 -12.923 -0.983 -8.562 1.00 0.00 H new ATOM 0 HG SER A 25 -10.824 -1.940 -9.275 1.00 0.00 H new ATOM 211 N LEU A 26 -12.485 0.031 -6.368 1.00 0.00 N ATOM 212 CA LEU A 26 -13.021 1.074 -5.500 1.00 0.00 C ATOM 213 C LEU A 26 -14.410 1.513 -5.957 1.00 0.00 C ATOM 214 O LEU A 26 -14.863 2.609 -5.630 1.00 0.00 O ATOM 215 CB LEU A 26 -12.077 2.278 -5.474 1.00 0.00 C ATOM 216 CG LEU A 26 -11.866 2.966 -6.825 1.00 0.00 C ATOM 217 CD1 LEU A 26 -12.888 4.074 -7.026 1.00 0.00 C ATOM 218 CD2 LEU A 26 -10.452 3.515 -6.928 1.00 0.00 C ATOM 0 H LEU A 26 -12.008 0.379 -7.200 1.00 0.00 H new ATOM 0 HA LEU A 26 -13.106 0.662 -4.494 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -12.467 3.011 -4.767 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -11.109 1.953 -5.094 1.00 0.00 H new ATOM 0 HG LEU A 26 -12.005 2.226 -7.614 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -12.722 4.551 -7.992 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -13.893 3.652 -6.998 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -12.783 4.814 -6.233 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.320 4.001 -7.895 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -10.284 4.240 -6.132 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -9.737 2.698 -6.831 1.00 0.00 H new ATOM 230 N LEU A 27 -15.086 0.650 -6.712 1.00 0.00 N ATOM 231 CA LEU A 27 -16.423 0.952 -7.208 1.00 0.00 C ATOM 232 C LEU A 27 -17.342 -0.258 -7.055 1.00 0.00 C ATOM 233 O LEU A 27 -18.304 -0.418 -7.805 1.00 0.00 O ATOM 234 CB LEU A 27 -16.367 1.383 -8.675 1.00 0.00 C ATOM 235 CG LEU A 27 -15.376 0.606 -9.545 1.00 0.00 C ATOM 236 CD1 LEU A 27 -16.052 -0.601 -10.177 1.00 0.00 C ATOM 237 CD2 LEU A 27 -14.788 1.510 -10.619 1.00 0.00 C ATOM 0 H LEU A 27 -14.729 -0.263 -6.993 1.00 0.00 H new ATOM 0 HA LEU A 27 -16.826 1.773 -6.615 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -17.363 1.279 -9.106 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -16.110 2.441 -8.717 1.00 0.00 H new ATOM 0 HG LEU A 27 -14.565 0.252 -8.909 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -15.332 -1.141 -10.792 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -16.426 -1.260 -9.394 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.883 -0.268 -10.799 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -14.085 0.942 -11.228 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.589 1.893 -11.251 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.267 2.344 -10.148 1.00 0.00 H new ATOM 249 N GLN A 28 -17.040 -1.103 -6.074 1.00 0.00 N ATOM 250 CA GLN A 28 -17.836 -2.296 -5.817 1.00 0.00 C ATOM 251 C GLN A 28 -18.285 -2.340 -4.360 1.00 0.00 C ATOM 252 O GLN A 28 -19.449 -2.611 -4.066 1.00 0.00 O ATOM 253 CB GLN A 28 -17.034 -3.555 -6.156 1.00 0.00 C ATOM 254 CG GLN A 28 -16.901 -3.807 -7.649 1.00 0.00 C ATOM 255 CD GLN A 28 -17.785 -4.942 -8.131 1.00 0.00 C ATOM 256 OE1 GLN A 28 -18.773 -4.720 -8.831 1.00 0.00 O ATOM 257 NE2 GLN A 28 -17.431 -6.166 -7.757 1.00 0.00 N ATOM 0 H GLN A 28 -16.248 -0.982 -5.443 1.00 0.00 H new ATOM 0 HA GLN A 28 -18.721 -2.259 -6.453 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -16.039 -3.470 -5.720 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -17.513 -4.417 -5.692 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -17.157 -2.897 -8.191 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -15.862 -4.036 -7.884 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -16.604 -6.303 -7.176 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -17.986 -6.970 -8.051 1.00 0.00 H new ATOM 266 N CYS A 29 -17.353 -2.068 -3.453 1.00 0.00 N ATOM 267 CA CYS A 29 -17.651 -2.071 -2.027 1.00 0.00 C ATOM 268 C CYS A 29 -18.512 -0.868 -1.653 1.00 0.00 C ATOM 269 O CYS A 29 -18.170 0.271 -1.969 1.00 0.00 O ATOM 270 CB CYS A 29 -16.355 -2.062 -1.210 1.00 0.00 C ATOM 271 SG CYS A 29 -16.392 -3.137 0.260 1.00 0.00 S ATOM 0 H CYS A 29 -16.385 -1.843 -3.681 1.00 0.00 H new ATOM 0 HA CYS A 29 -18.206 -2.981 -1.798 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -15.531 -2.373 -1.853 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -16.145 -1.040 -0.894 1.00 0.00 H new ATOM 276 N ASP A 30 -19.628 -1.130 -0.983 1.00 0.00 N ATOM 277 CA ASP A 30 -20.539 -0.066 -0.571 1.00 0.00 C ATOM 278 C ASP A 30 -19.813 0.975 0.274 1.00 0.00 C ATOM 279 O ASP A 30 -20.055 2.176 0.141 1.00 0.00 O ATOM 280 CB ASP A 30 -21.718 -0.650 0.212 1.00 0.00 C ATOM 281 CG ASP A 30 -22.989 -0.707 -0.612 1.00 0.00 C ATOM 282 OD1 ASP A 30 -22.929 -1.189 -1.763 1.00 0.00 O ATOM 283 OD2 ASP A 30 -24.045 -0.268 -0.108 1.00 0.00 O ATOM 0 H ASP A 30 -19.925 -2.068 -0.713 1.00 0.00 H new ATOM 0 HA ASP A 30 -20.917 0.424 -1.468 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -21.463 -1.654 0.551 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -21.893 -0.047 1.103 1.00 0.00 H new ATOM 288 N VAL A 31 -18.923 0.509 1.139 1.00 0.00 N ATOM 289 CA VAL A 31 -18.161 1.400 2.003 1.00 0.00 C ATOM 290 C VAL A 31 -17.180 2.236 1.187 1.00 0.00 C ATOM 291 O VAL A 31 -16.986 3.421 1.452 1.00 0.00 O ATOM 292 CB VAL A 31 -17.388 0.616 3.083 1.00 0.00 C ATOM 293 CG1 VAL A 31 -16.390 -0.338 2.443 1.00 0.00 C ATOM 294 CG2 VAL A 31 -16.689 1.570 4.040 1.00 0.00 C ATOM 0 H VAL A 31 -18.711 -0.481 1.261 1.00 0.00 H new ATOM 0 HA VAL A 31 -18.876 2.059 2.496 1.00 0.00 H new ATOM 0 HB VAL A 31 -18.103 0.024 3.655 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -15.855 -0.881 3.222 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -16.920 -1.046 1.806 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -15.679 0.229 1.842 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -16.149 0.998 4.795 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -15.987 2.192 3.485 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -17.430 2.204 4.527 1.00 0.00 H new ATOM 304 N ALA A 32 -16.568 1.609 0.192 1.00 0.00 N ATOM 305 CA ALA A 32 -15.612 2.292 -0.666 1.00 0.00 C ATOM 306 C ALA A 32 -16.294 3.385 -1.479 1.00 0.00 C ATOM 307 O ALA A 32 -15.719 4.447 -1.719 1.00 0.00 O ATOM 308 CB ALA A 32 -14.922 1.299 -1.587 1.00 0.00 C ATOM 0 H ALA A 32 -16.717 0.627 -0.041 1.00 0.00 H new ATOM 0 HA ALA A 32 -14.860 2.760 -0.031 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -14.210 1.826 -2.222 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -14.394 0.555 -0.990 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -15.666 0.803 -2.210 1.00 0.00 H new ATOM 314 N SER A 33 -17.523 3.116 -1.906 1.00 0.00 N ATOM 315 CA SER A 33 -18.288 4.071 -2.700 1.00 0.00 C ATOM 316 C SER A 33 -18.654 5.308 -1.885 1.00 0.00 C ATOM 317 O SER A 33 -18.673 6.422 -2.409 1.00 0.00 O ATOM 318 CB SER A 33 -19.556 3.412 -3.243 1.00 0.00 C ATOM 319 OG SER A 33 -19.981 2.354 -2.401 1.00 0.00 O ATOM 0 H SER A 33 -18.012 2.242 -1.715 1.00 0.00 H new ATOM 0 HA SER A 33 -17.660 4.388 -3.533 1.00 0.00 H new ATOM 0 HB2 SER A 33 -20.349 4.155 -3.327 1.00 0.00 H new ATOM 0 HB3 SER A 33 -19.370 3.030 -4.247 1.00 0.00 H new ATOM 0 HG SER A 33 -20.149 2.700 -1.500 1.00 0.00 H new ATOM 325 N LYS A 34 -18.949 5.110 -0.605 1.00 0.00 N ATOM 326 CA LYS A 34 -19.322 6.218 0.269 1.00 0.00 C ATOM 327 C LYS A 34 -18.125 7.124 0.552 1.00 0.00 C ATOM 328 O LYS A 34 -18.277 8.333 0.717 1.00 0.00 O ATOM 329 CB LYS A 34 -19.922 5.694 1.580 1.00 0.00 C ATOM 330 CG LYS A 34 -18.918 5.031 2.510 1.00 0.00 C ATOM 331 CD LYS A 34 -19.256 5.289 3.970 1.00 0.00 C ATOM 332 CE LYS A 34 -19.933 4.087 4.606 1.00 0.00 C ATOM 333 NZ LYS A 34 -21.288 3.848 4.040 1.00 0.00 N ATOM 0 H LYS A 34 -18.938 4.197 -0.150 1.00 0.00 H new ATOM 0 HA LYS A 34 -20.078 6.810 -0.246 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -20.394 6.524 2.107 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -20.709 4.977 1.344 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -18.902 3.957 2.323 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -17.918 5.407 2.295 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -18.345 5.527 4.519 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -19.910 6.158 4.045 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -19.316 3.201 4.456 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -20.011 4.242 5.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -21.715 3.019 4.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -21.886 4.683 4.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -21.211 3.674 3.017 1.00 0.00 H new ATOM 347 N ILE A 35 -16.935 6.532 0.605 1.00 0.00 N ATOM 348 CA ILE A 35 -15.716 7.292 0.866 1.00 0.00 C ATOM 349 C ILE A 35 -15.346 8.164 -0.331 1.00 0.00 C ATOM 350 O ILE A 35 -14.861 9.283 -0.171 1.00 0.00 O ATOM 351 CB ILE A 35 -14.533 6.362 1.202 1.00 0.00 C ATOM 352 CG1 ILE A 35 -14.908 5.420 2.346 1.00 0.00 C ATOM 353 CG2 ILE A 35 -13.298 7.176 1.565 1.00 0.00 C ATOM 354 CD1 ILE A 35 -14.153 4.109 2.323 1.00 0.00 C ATOM 0 H ILE A 35 -16.789 5.531 0.471 1.00 0.00 H new ATOM 0 HA ILE A 35 -15.918 7.930 1.726 1.00 0.00 H new ATOM 0 HB ILE A 35 -14.302 5.764 0.320 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -14.720 5.922 3.295 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -15.978 5.215 2.301 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -12.474 6.502 1.799 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -13.020 7.811 0.723 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -13.515 7.799 2.433 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -14.470 3.492 3.163 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -14.361 3.586 1.390 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -13.083 4.304 2.399 1.00 0.00 H new ATOM 366 N ILE A 36 -15.577 7.640 -1.529 1.00 0.00 N ATOM 367 CA ILE A 36 -15.269 8.367 -2.755 1.00 0.00 C ATOM 368 C ILE A 36 -16.282 9.481 -3.008 1.00 0.00 C ATOM 369 O ILE A 36 -15.974 10.475 -3.666 1.00 0.00 O ATOM 370 CB ILE A 36 -15.241 7.420 -3.973 1.00 0.00 C ATOM 371 CG1 ILE A 36 -14.255 6.273 -3.729 1.00 0.00 C ATOM 372 CG2 ILE A 36 -14.880 8.186 -5.242 1.00 0.00 C ATOM 373 CD1 ILE A 36 -12.802 6.685 -3.833 1.00 0.00 C ATOM 0 H ILE A 36 -15.977 6.714 -1.678 1.00 0.00 H new ATOM 0 HA ILE A 36 -14.281 8.808 -2.623 1.00 0.00 H new ATOM 0 HB ILE A 36 -16.236 6.996 -4.108 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -14.435 5.856 -2.738 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -14.450 5.479 -4.449 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -14.866 7.500 -6.089 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -15.620 8.966 -5.419 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -13.896 8.640 -5.126 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -12.165 5.820 -3.648 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -12.605 7.074 -4.832 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -12.589 7.457 -3.094 1.00 0.00 H new ATOM 385 N SER A 37 -17.491 9.308 -2.484 1.00 0.00 N ATOM 386 CA SER A 37 -18.547 10.301 -2.657 1.00 0.00 C ATOM 387 C SER A 37 -18.773 11.105 -1.377 1.00 0.00 C ATOM 388 O SER A 37 -19.629 11.989 -1.337 1.00 0.00 O ATOM 389 CB SER A 37 -19.849 9.619 -3.079 1.00 0.00 C ATOM 390 OG SER A 37 -19.591 8.437 -3.816 1.00 0.00 O ATOM 0 H SER A 37 -17.764 8.492 -1.937 1.00 0.00 H new ATOM 0 HA SER A 37 -18.230 10.991 -3.439 1.00 0.00 H new ATOM 0 HB2 SER A 37 -20.440 9.378 -2.195 1.00 0.00 H new ATOM 0 HB3 SER A 37 -20.443 10.305 -3.683 1.00 0.00 H new ATOM 0 HG SER A 37 -19.596 7.666 -3.211 1.00 0.00 H new ATOM 396 N LYS A 38 -18.006 10.799 -0.334 1.00 0.00 N ATOM 397 CA LYS A 38 -18.137 11.500 0.938 1.00 0.00 C ATOM 398 C LYS A 38 -17.718 12.961 0.803 1.00 0.00 C ATOM 399 O LYS A 38 -18.563 13.850 0.710 1.00 0.00 O ATOM 400 CB LYS A 38 -17.305 10.802 2.018 1.00 0.00 C ATOM 401 CG LYS A 38 -18.095 10.470 3.272 1.00 0.00 C ATOM 402 CD LYS A 38 -18.168 11.663 4.214 1.00 0.00 C ATOM 403 CE LYS A 38 -18.548 11.239 5.623 1.00 0.00 C ATOM 404 NZ LYS A 38 -19.860 11.806 6.040 1.00 0.00 N ATOM 0 H LYS A 38 -17.290 10.073 -0.345 1.00 0.00 H new ATOM 0 HA LYS A 38 -19.186 11.476 1.233 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -16.888 9.883 1.607 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -16.464 11.441 2.287 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -19.103 10.159 2.997 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -17.630 9.628 3.784 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -17.204 12.172 4.234 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -18.899 12.379 3.839 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -18.590 10.151 5.676 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -17.775 11.562 6.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -20.082 11.493 7.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -19.813 12.845 6.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -20.603 11.477 5.390 1.00 0.00 H new ATOM 418 N LYS A 39 -16.412 13.202 0.793 1.00 0.00 N ATOM 419 CA LYS A 39 -15.880 14.558 0.669 1.00 0.00 C ATOM 420 C LYS A 39 -14.354 14.564 0.767 1.00 0.00 C ATOM 421 O LYS A 39 -13.670 14.982 -0.166 1.00 0.00 O ATOM 422 CB LYS A 39 -16.477 15.475 1.743 1.00 0.00 C ATOM 423 CG LYS A 39 -16.932 16.822 1.207 1.00 0.00 C ATOM 424 CD LYS A 39 -18.086 16.676 0.228 1.00 0.00 C ATOM 425 CE LYS A 39 -19.427 16.676 0.944 1.00 0.00 C ATOM 426 NZ LYS A 39 -19.592 17.874 1.814 1.00 0.00 N ATOM 0 H LYS A 39 -15.699 12.476 0.869 1.00 0.00 H new ATOM 0 HA LYS A 39 -16.163 14.935 -0.314 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -17.326 14.973 2.207 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -15.735 15.636 2.525 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -17.237 17.460 2.037 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -16.097 17.319 0.714 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -18.058 17.492 -0.494 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -17.973 15.749 -0.334 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -20.231 16.648 0.209 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -19.516 15.773 1.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -20.568 18.225 1.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -19.391 17.616 2.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -18.933 18.618 1.509 1.00 0.00 H new ATOM 440 N PRO A 40 -13.796 14.103 1.903 1.00 0.00 N ATOM 441 CA PRO A 40 -12.343 14.065 2.109 1.00 0.00 C ATOM 442 C PRO A 40 -11.625 13.260 1.029 1.00 0.00 C ATOM 443 O PRO A 40 -12.027 12.145 0.699 1.00 0.00 O ATOM 444 CB PRO A 40 -12.179 13.391 3.479 1.00 0.00 C ATOM 445 CG PRO A 40 -13.491 12.739 3.758 1.00 0.00 C ATOM 446 CD PRO A 40 -14.523 13.584 3.073 1.00 0.00 C ATOM 0 HA PRO A 40 -11.905 15.062 2.062 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -11.372 12.659 3.463 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -11.931 14.121 4.249 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -13.508 11.717 3.379 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -13.680 12.684 4.830 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -15.395 12.999 2.780 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -14.880 14.388 3.717 1.00 0.00 H new ATOM 454 N ARG A 41 -10.557 13.837 0.486 1.00 0.00 N ATOM 455 CA ARG A 41 -9.778 13.179 -0.554 1.00 0.00 C ATOM 456 C ARG A 41 -8.465 13.915 -0.797 1.00 0.00 C ATOM 457 O ARG A 41 -8.321 14.644 -1.779 1.00 0.00 O ATOM 458 CB ARG A 41 -10.581 13.102 -1.855 1.00 0.00 C ATOM 459 CG ARG A 41 -9.896 12.294 -2.946 1.00 0.00 C ATOM 460 CD ARG A 41 -10.067 12.940 -4.312 1.00 0.00 C ATOM 461 NE ARG A 41 -11.053 12.237 -5.130 1.00 0.00 N ATOM 462 CZ ARG A 41 -11.136 12.352 -6.454 1.00 0.00 C ATOM 463 NH1 ARG A 41 -10.295 13.140 -7.113 1.00 0.00 N ATOM 464 NH2 ARG A 41 -12.063 11.678 -7.120 1.00 0.00 N ATOM 0 H ARG A 41 -10.212 14.760 0.750 1.00 0.00 H new ATOM 0 HA ARG A 41 -9.551 12.168 -0.216 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -11.555 12.661 -1.645 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -10.761 14.113 -2.222 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -8.834 12.200 -2.718 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -10.308 11.285 -2.966 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -10.374 13.978 -4.186 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -9.108 12.952 -4.830 1.00 0.00 H new ATOM 0 HE ARG A 41 -11.717 11.622 -4.659 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -9.580 13.661 -6.605 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -10.363 13.224 -8.127 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -12.712 11.072 -6.618 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -12.127 11.766 -8.134 1.00 0.00 H new ATOM 478 N THR A 42 -7.509 13.722 0.107 1.00 0.00 N ATOM 479 CA THR A 42 -6.207 14.370 -0.007 1.00 0.00 C ATOM 480 C THR A 42 -5.098 13.336 -0.178 1.00 0.00 C ATOM 481 O THR A 42 -5.366 12.144 -0.330 1.00 0.00 O ATOM 482 CB THR A 42 -5.934 15.232 1.229 1.00 0.00 C ATOM 483 OG1 THR A 42 -6.735 14.813 2.319 1.00 0.00 O ATOM 484 CG2 THR A 42 -6.201 16.704 1.002 1.00 0.00 C ATOM 0 H THR A 42 -7.612 13.123 0.926 1.00 0.00 H new ATOM 0 HA THR A 42 -6.221 15.009 -0.890 1.00 0.00 H new ATOM 0 HB THR A 42 -4.874 15.101 1.445 1.00 0.00 H new ATOM 0 HG1 THR A 42 -6.545 15.374 3.099 1.00 0.00 H new ATOM 0 HG21 THR A 42 -5.988 17.258 1.916 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.562 17.070 0.199 1.00 0.00 H new ATOM 0 HG23 THR A 42 -7.246 16.846 0.727 1.00 0.00 H new ATOM 492 N ALA A 43 -3.853 13.801 -0.152 1.00 0.00 N ATOM 493 CA ALA A 43 -2.703 12.915 -0.304 1.00 0.00 C ATOM 494 C ALA A 43 -2.718 11.810 0.746 1.00 0.00 C ATOM 495 O ALA A 43 -2.281 10.688 0.487 1.00 0.00 O ATOM 496 CB ALA A 43 -1.410 13.713 -0.218 1.00 0.00 C ATOM 0 H ALA A 43 -3.614 14.785 -0.027 1.00 0.00 H new ATOM 0 HA ALA A 43 -2.763 12.445 -1.286 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -0.559 13.041 -0.333 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -1.391 14.461 -1.010 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -1.352 14.209 0.751 1.00 0.00 H new ATOM 502 N GLN A 44 -3.224 12.133 1.930 1.00 0.00 N ATOM 503 CA GLN A 44 -3.297 11.164 3.019 1.00 0.00 C ATOM 504 C GLN A 44 -4.261 10.035 2.672 1.00 0.00 C ATOM 505 O GLN A 44 -4.076 8.895 3.096 1.00 0.00 O ATOM 506 CB GLN A 44 -3.735 11.853 4.316 1.00 0.00 C ATOM 507 CG GLN A 44 -2.657 11.870 5.387 1.00 0.00 C ATOM 508 CD GLN A 44 -2.586 13.195 6.121 1.00 0.00 C ATOM 509 OE1 GLN A 44 -3.498 14.018 6.030 1.00 0.00 O ATOM 510 NE2 GLN A 44 -1.500 13.408 6.853 1.00 0.00 N ATOM 0 H GLN A 44 -3.590 13.057 2.161 1.00 0.00 H new ATOM 0 HA GLN A 44 -2.305 10.738 3.165 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -4.030 12.878 4.092 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -4.617 11.346 4.707 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -2.849 11.072 6.104 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.691 11.661 4.928 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -0.769 12.698 6.900 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -1.396 14.282 7.369 1.00 0.00 H new ATOM 519 N ASP A 45 -5.289 10.360 1.895 1.00 0.00 N ATOM 520 CA ASP A 45 -6.281 9.372 1.488 1.00 0.00 C ATOM 521 C ASP A 45 -5.677 8.379 0.501 1.00 0.00 C ATOM 522 O ASP A 45 -6.009 7.193 0.517 1.00 0.00 O ATOM 523 CB ASP A 45 -7.492 10.062 0.860 1.00 0.00 C ATOM 524 CG ASP A 45 -8.785 9.317 1.126 1.00 0.00 C ATOM 525 OD1 ASP A 45 -8.964 8.218 0.560 1.00 0.00 O ATOM 526 OD2 ASP A 45 -9.618 9.831 1.902 1.00 0.00 O ATOM 0 H ASP A 45 -5.457 11.299 1.535 1.00 0.00 H new ATOM 0 HA ASP A 45 -6.605 8.828 2.375 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -7.573 11.076 1.252 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -7.340 10.148 -0.216 1.00 0.00 H new ATOM 531 N GLU A 46 -4.792 8.872 -0.357 1.00 0.00 N ATOM 532 CA GLU A 46 -4.141 8.032 -1.353 1.00 0.00 C ATOM 533 C GLU A 46 -3.243 6.995 -0.687 1.00 0.00 C ATOM 534 O GLU A 46 -3.235 5.825 -1.073 1.00 0.00 O ATOM 535 CB GLU A 46 -3.323 8.891 -2.321 1.00 0.00 C ATOM 536 CG GLU A 46 -3.906 8.947 -3.724 1.00 0.00 C ATOM 537 CD GLU A 46 -3.225 7.986 -4.677 1.00 0.00 C ATOM 538 OE1 GLU A 46 -3.259 6.766 -4.414 1.00 0.00 O ATOM 539 OE2 GLU A 46 -2.655 8.453 -5.687 1.00 0.00 O ATOM 0 H GLU A 46 -4.509 9.852 -0.382 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.916 7.508 -1.912 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -3.253 9.904 -1.925 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -2.308 8.498 -2.374 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -4.970 8.716 -3.681 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.815 9.962 -4.111 1.00 0.00 H new ATOM 546 N LYS A 47 -2.491 7.430 0.316 1.00 0.00 N ATOM 547 CA LYS A 47 -1.591 6.536 1.038 1.00 0.00 C ATOM 548 C LYS A 47 -2.382 5.513 1.844 1.00 0.00 C ATOM 549 O LYS A 47 -1.994 4.350 1.942 1.00 0.00 O ATOM 550 CB LYS A 47 -0.673 7.336 1.962 1.00 0.00 C ATOM 551 CG LYS A 47 -1.421 8.207 2.958 1.00 0.00 C ATOM 552 CD LYS A 47 -0.474 8.857 3.954 1.00 0.00 C ATOM 553 CE LYS A 47 0.377 9.930 3.293 1.00 0.00 C ATOM 554 NZ LYS A 47 1.705 9.405 2.872 1.00 0.00 N ATOM 0 H LYS A 47 -2.485 8.394 0.649 1.00 0.00 H new ATOM 0 HA LYS A 47 -0.980 6.005 0.308 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -0.029 6.646 2.507 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -0.023 7.967 1.357 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -1.974 8.979 2.423 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -2.154 7.602 3.493 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -1.048 9.297 4.770 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.173 8.097 4.393 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -0.149 10.326 2.424 1.00 0.00 H new ATOM 0 HE3 LYS A 47 0.518 10.760 3.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 2.455 9.888 3.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 1.750 8.383 3.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 1.840 9.576 1.855 1.00 0.00 H new ATOM 568 N PHE A 48 -3.496 5.956 2.418 1.00 0.00 N ATOM 569 CA PHE A 48 -4.346 5.081 3.214 1.00 0.00 C ATOM 570 C PHE A 48 -5.025 4.041 2.330 1.00 0.00 C ATOM 571 O PHE A 48 -5.215 2.894 2.738 1.00 0.00 O ATOM 572 CB PHE A 48 -5.400 5.900 3.960 1.00 0.00 C ATOM 573 CG PHE A 48 -6.282 5.073 4.853 1.00 0.00 C ATOM 574 CD1 PHE A 48 -7.385 4.411 4.338 1.00 0.00 C ATOM 575 CD2 PHE A 48 -6.005 4.956 6.205 1.00 0.00 C ATOM 576 CE1 PHE A 48 -8.197 3.649 5.156 1.00 0.00 C ATOM 577 CE2 PHE A 48 -6.812 4.194 7.028 1.00 0.00 C ATOM 578 CZ PHE A 48 -7.910 3.540 6.503 1.00 0.00 C ATOM 0 H PHE A 48 -3.830 6.917 2.346 1.00 0.00 H new ATOM 0 HA PHE A 48 -3.719 4.564 3.940 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -4.900 6.660 4.560 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -6.021 6.425 3.234 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -7.613 4.492 3.285 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -5.149 5.466 6.621 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -9.055 3.139 4.743 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -6.585 4.110 8.080 1.00 0.00 H new ATOM 0 HZ PHE A 48 -8.543 2.945 7.144 1.00 0.00 H new ATOM 588 N LEU A 49 -5.384 4.446 1.118 1.00 0.00 N ATOM 589 CA LEU A 49 -6.038 3.549 0.175 1.00 0.00 C ATOM 590 C LEU A 49 -5.073 2.455 -0.277 1.00 0.00 C ATOM 591 O LEU A 49 -5.460 1.298 -0.443 1.00 0.00 O ATOM 592 CB LEU A 49 -6.575 4.343 -1.027 1.00 0.00 C ATOM 593 CG LEU A 49 -6.059 3.913 -2.405 1.00 0.00 C ATOM 594 CD1 LEU A 49 -6.665 2.578 -2.809 1.00 0.00 C ATOM 595 CD2 LEU A 49 -6.372 4.979 -3.445 1.00 0.00 C ATOM 0 H LEU A 49 -5.233 5.391 0.765 1.00 0.00 H new ATOM 0 HA LEU A 49 -6.882 3.069 0.671 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -7.662 4.268 -1.029 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -6.328 5.395 -0.881 1.00 0.00 H new ATOM 0 HG LEU A 49 -4.977 3.794 -2.347 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -6.287 2.289 -3.790 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -6.392 1.818 -2.077 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -7.750 2.669 -2.851 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -5.999 4.659 -4.418 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -7.450 5.128 -3.501 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -5.891 5.915 -3.162 1.00 0.00 H new ATOM 607 N ARG A 50 -3.815 2.832 -0.470 1.00 0.00 N ATOM 608 CA ARG A 50 -2.790 1.888 -0.900 1.00 0.00 C ATOM 609 C ARG A 50 -2.514 0.859 0.191 1.00 0.00 C ATOM 610 O ARG A 50 -2.286 -0.317 -0.095 1.00 0.00 O ATOM 611 CB ARG A 50 -1.501 2.630 -1.259 1.00 0.00 C ATOM 612 CG ARG A 50 -1.589 3.403 -2.563 1.00 0.00 C ATOM 613 CD ARG A 50 -0.213 3.639 -3.165 1.00 0.00 C ATOM 614 NE ARG A 50 0.637 4.441 -2.289 1.00 0.00 N ATOM 615 CZ ARG A 50 1.728 5.084 -2.701 1.00 0.00 C ATOM 616 NH1 ARG A 50 2.106 5.018 -3.972 1.00 0.00 N ATOM 617 NH2 ARG A 50 2.445 5.792 -1.839 1.00 0.00 N ATOM 0 H ARG A 50 -3.479 3.786 -0.335 1.00 0.00 H new ATOM 0 HA ARG A 50 -3.156 1.366 -1.784 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -1.252 3.320 -0.453 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -0.684 1.911 -1.327 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -2.208 2.853 -3.272 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -2.079 4.360 -2.387 1.00 0.00 H new ATOM 0 HD2 ARG A 50 0.268 2.680 -3.358 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -0.319 4.141 -4.126 1.00 0.00 H new ATOM 0 HE ARG A 50 0.380 4.513 -1.304 1.00 0.00 H new ATOM 0 HH11 ARG A 50 1.560 4.473 -4.639 1.00 0.00 H new ATOM 0 HH12 ARG A 50 2.943 5.513 -4.282 1.00 0.00 H new ATOM 0 HH21 ARG A 50 2.161 5.844 -0.861 1.00 0.00 H new ATOM 0 HH22 ARG A 50 3.281 6.285 -2.154 1.00 0.00 H new ATOM 631 N GLU A 51 -2.540 1.309 1.439 1.00 0.00 N ATOM 632 CA GLU A 51 -2.297 0.428 2.575 1.00 0.00 C ATOM 633 C GLU A 51 -3.363 -0.658 2.647 1.00 0.00 C ATOM 634 O GLU A 51 -3.077 -1.801 3.010 1.00 0.00 O ATOM 635 CB GLU A 51 -2.277 1.232 3.877 1.00 0.00 C ATOM 636 CG GLU A 51 -0.886 1.684 4.291 1.00 0.00 C ATOM 637 CD GLU A 51 -0.673 3.172 4.092 1.00 0.00 C ATOM 638 OE1 GLU A 51 -1.607 3.949 4.383 1.00 0.00 O ATOM 639 OE2 GLU A 51 0.427 3.561 3.644 1.00 0.00 O ATOM 0 H GLU A 51 -2.727 2.280 1.691 1.00 0.00 H new ATOM 0 HA GLU A 51 -1.325 -0.047 2.440 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -2.916 2.108 3.763 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -2.706 0.626 4.675 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -0.724 1.435 5.340 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -0.143 1.134 3.714 1.00 0.00 H new ATOM 646 N SER A 52 -4.590 -0.295 2.294 1.00 0.00 N ATOM 647 CA SER A 52 -5.703 -1.237 2.313 1.00 0.00 C ATOM 648 C SER A 52 -6.001 -1.748 0.906 1.00 0.00 C ATOM 649 O SER A 52 -7.160 -1.898 0.523 1.00 0.00 O ATOM 650 CB SER A 52 -6.950 -0.576 2.904 1.00 0.00 C ATOM 651 OG SER A 52 -6.617 0.252 4.003 1.00 0.00 O ATOM 0 H SER A 52 -4.840 0.646 1.991 1.00 0.00 H new ATOM 0 HA SER A 52 -5.421 -2.084 2.938 1.00 0.00 H new ATOM 0 HB2 SER A 52 -7.449 0.016 2.137 1.00 0.00 H new ATOM 0 HB3 SER A 52 -7.655 -1.343 3.224 1.00 0.00 H new ATOM 0 HG SER A 52 -6.215 1.084 3.676 1.00 0.00 H new ATOM 657 N ALA A 53 -4.946 -2.009 0.142 1.00 0.00 N ATOM 658 CA ALA A 53 -5.093 -2.500 -1.222 1.00 0.00 C ATOM 659 C ALA A 53 -4.145 -3.664 -1.489 1.00 0.00 C ATOM 660 O ALA A 53 -2.956 -3.595 -1.176 1.00 0.00 O ATOM 661 CB ALA A 53 -4.846 -1.376 -2.217 1.00 0.00 C ATOM 0 H ALA A 53 -3.979 -1.888 0.445 1.00 0.00 H new ATOM 0 HA ALA A 53 -6.114 -2.860 -1.345 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -4.959 -1.757 -3.232 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -5.566 -0.575 -2.048 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -3.836 -0.989 -2.085 1.00 0.00 H new ATOM 667 N CYS A 54 -4.679 -4.734 -2.069 1.00 0.00 N ATOM 668 CA CYS A 54 -3.881 -5.914 -2.377 1.00 0.00 C ATOM 669 C CYS A 54 -2.997 -5.674 -3.600 1.00 0.00 C ATOM 670 O CYS A 54 -3.144 -6.335 -4.628 1.00 0.00 O ATOM 671 CB CYS A 54 -4.791 -7.122 -2.617 1.00 0.00 C ATOM 672 SG CYS A 54 -5.928 -6.934 -4.028 1.00 0.00 S ATOM 0 H CYS A 54 -5.661 -4.808 -2.335 1.00 0.00 H new ATOM 0 HA CYS A 54 -3.236 -6.118 -1.523 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -4.170 -8.003 -2.780 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -5.376 -7.306 -1.716 1.00 0.00 H new ATOM 677 N GLY A 55 -2.077 -4.722 -3.478 1.00 0.00 N ATOM 678 CA GLY A 55 -1.183 -4.410 -4.577 1.00 0.00 C ATOM 679 C GLY A 55 -1.476 -3.060 -5.199 1.00 0.00 C ATOM 680 O GLY A 55 -2.395 -2.360 -4.776 1.00 0.00 O ATOM 0 H GLY A 55 -1.935 -4.162 -2.638 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -0.154 -4.426 -4.219 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -1.267 -5.184 -5.340 1.00 0.00 H new ATOM 684 N PHE A 56 -0.693 -2.692 -6.208 1.00 0.00 N ATOM 685 CA PHE A 56 -0.873 -1.416 -6.891 1.00 0.00 C ATOM 686 C PHE A 56 -0.483 -1.526 -8.361 1.00 0.00 C ATOM 687 O PHE A 56 0.625 -1.953 -8.689 1.00 0.00 O ATOM 688 CB PHE A 56 -0.043 -0.327 -6.210 1.00 0.00 C ATOM 689 CG PHE A 56 -0.609 1.054 -6.383 1.00 0.00 C ATOM 690 CD1 PHE A 56 -1.799 1.411 -5.771 1.00 0.00 C ATOM 691 CD2 PHE A 56 0.051 1.995 -7.158 1.00 0.00 C ATOM 692 CE1 PHE A 56 -2.322 2.681 -5.930 1.00 0.00 C ATOM 693 CE2 PHE A 56 -0.467 3.266 -7.319 1.00 0.00 C ATOM 694 CZ PHE A 56 -1.654 3.609 -6.704 1.00 0.00 C ATOM 0 H PHE A 56 0.073 -3.260 -6.571 1.00 0.00 H new ATOM 0 HA PHE A 56 -1.928 -1.147 -6.833 1.00 0.00 H new ATOM 0 HB2 PHE A 56 0.031 -0.550 -5.146 1.00 0.00 H new ATOM 0 HB3 PHE A 56 0.970 -0.349 -6.612 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -2.324 0.689 -5.163 1.00 0.00 H new ATOM 0 HD2 PHE A 56 0.980 1.732 -7.641 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -3.252 2.947 -5.449 1.00 0.00 H new ATOM 0 HE2 PHE A 56 0.057 3.990 -7.925 1.00 0.00 H new ATOM 0 HZ PHE A 56 -2.060 4.602 -6.828 1.00 0.00 H new ATOM 704 N ASP A 57 -1.399 -1.137 -9.243 1.00 0.00 N ATOM 705 CA ASP A 57 -1.149 -1.192 -10.678 1.00 0.00 C ATOM 706 C ASP A 57 -1.197 0.203 -11.294 1.00 0.00 C ATOM 707 O ASP A 57 -0.394 0.534 -12.167 1.00 0.00 O ATOM 708 CB ASP A 57 -2.178 -2.098 -11.358 1.00 0.00 C ATOM 709 CG ASP A 57 -1.700 -3.532 -11.472 1.00 0.00 C ATOM 710 OD1 ASP A 57 -0.531 -3.741 -11.860 1.00 0.00 O ATOM 711 OD2 ASP A 57 -2.495 -4.448 -11.171 1.00 0.00 O ATOM 0 H ASP A 57 -2.320 -0.781 -8.989 1.00 0.00 H new ATOM 0 HA ASP A 57 -0.151 -1.602 -10.833 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -3.110 -2.072 -10.793 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -2.398 -1.711 -12.353 1.00 0.00 H new ATOM 716 N GLY A 58 -2.141 1.016 -10.833 1.00 0.00 N ATOM 717 CA GLY A 58 -2.275 2.366 -11.350 1.00 0.00 C ATOM 718 C GLY A 58 -3.539 2.551 -12.167 1.00 0.00 C ATOM 719 O GLY A 58 -4.393 3.371 -11.827 1.00 0.00 O ATOM 0 H GLY A 58 -2.816 0.765 -10.111 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -2.277 3.072 -10.519 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -1.409 2.603 -11.968 1.00 0.00 H new ATOM 723 N GLN A 59 -3.659 1.786 -13.248 1.00 0.00 N ATOM 724 CA GLN A 59 -4.829 1.869 -14.115 1.00 0.00 C ATOM 725 C GLN A 59 -6.048 1.246 -13.445 1.00 0.00 C ATOM 726 O GLN A 59 -7.122 1.846 -13.404 1.00 0.00 O ATOM 727 CB GLN A 59 -4.551 1.169 -15.447 1.00 0.00 C ATOM 728 CG GLN A 59 -5.357 1.729 -16.609 1.00 0.00 C ATOM 729 CD GLN A 59 -4.498 2.488 -17.603 1.00 0.00 C ATOM 730 OE1 GLN A 59 -3.485 3.083 -17.238 1.00 0.00 O ATOM 731 NE2 GLN A 59 -4.901 2.469 -18.868 1.00 0.00 N ATOM 0 H GLN A 59 -2.962 1.103 -13.544 1.00 0.00 H new ATOM 0 HA GLN A 59 -5.039 2.922 -14.302 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -3.489 1.254 -15.678 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -4.770 0.106 -15.342 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -5.864 0.912 -17.122 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -6.131 2.392 -16.223 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -5.748 1.962 -19.126 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -4.364 2.961 -19.582 1.00 0.00 H new ATOM 740 N THR A 60 -5.874 0.037 -12.921 1.00 0.00 N ATOM 741 CA THR A 60 -6.961 -0.669 -12.252 1.00 0.00 C ATOM 742 C THR A 60 -6.783 -0.629 -10.735 1.00 0.00 C ATOM 743 O THR A 60 -6.168 -1.521 -10.151 1.00 0.00 O ATOM 744 CB THR A 60 -7.023 -2.120 -12.731 1.00 0.00 C ATOM 745 OG1 THR A 60 -7.172 -2.178 -14.139 1.00 0.00 O ATOM 746 CG2 THR A 60 -8.164 -2.904 -12.118 1.00 0.00 C ATOM 0 H THR A 60 -4.992 -0.474 -12.947 1.00 0.00 H new ATOM 0 HA THR A 60 -7.896 -0.169 -12.504 1.00 0.00 H new ATOM 0 HB THR A 60 -6.082 -2.569 -12.414 1.00 0.00 H new ATOM 0 HG1 THR A 60 -7.208 -3.114 -14.426 1.00 0.00 H new ATOM 0 HG21 THR A 60 -8.151 -3.925 -12.500 1.00 0.00 H new ATOM 0 HG22 THR A 60 -8.053 -2.921 -11.034 1.00 0.00 H new ATOM 0 HG23 THR A 60 -9.111 -2.432 -12.378 1.00 0.00 H new ATOM 754 N PRO A 61 -7.323 0.410 -10.075 1.00 0.00 N ATOM 755 CA PRO A 61 -7.221 0.557 -8.620 1.00 0.00 C ATOM 756 C PRO A 61 -8.008 -0.515 -7.875 1.00 0.00 C ATOM 757 O PRO A 61 -9.110 -0.883 -8.282 1.00 0.00 O ATOM 758 CB PRO A 61 -7.818 1.942 -8.354 1.00 0.00 C ATOM 759 CG PRO A 61 -8.716 2.198 -9.514 1.00 0.00 C ATOM 760 CD PRO A 61 -8.076 1.518 -10.691 1.00 0.00 C ATOM 0 HA PRO A 61 -6.193 0.451 -8.272 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -8.370 1.961 -7.414 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -7.039 2.701 -8.281 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -9.714 1.801 -9.330 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -8.826 3.267 -9.694 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -8.821 1.154 -11.399 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -7.420 2.195 -11.239 1.00 0.00 H new ATOM 768 N LYS A 62 -7.435 -1.015 -6.785 1.00 0.00 N ATOM 769 CA LYS A 62 -8.085 -2.048 -5.987 1.00 0.00 C ATOM 770 C LYS A 62 -8.089 -1.676 -4.508 1.00 0.00 C ATOM 771 O LYS A 62 -7.282 -0.863 -4.058 1.00 0.00 O ATOM 772 CB LYS A 62 -7.380 -3.391 -6.183 1.00 0.00 C ATOM 773 CG LYS A 62 -5.891 -3.347 -5.876 1.00 0.00 C ATOM 774 CD LYS A 62 -5.084 -2.922 -7.091 1.00 0.00 C ATOM 775 CE LYS A 62 -4.449 -4.116 -7.784 1.00 0.00 C ATOM 776 NZ LYS A 62 -3.090 -3.801 -8.303 1.00 0.00 N ATOM 0 H LYS A 62 -6.523 -0.722 -6.435 1.00 0.00 H new ATOM 0 HA LYS A 62 -9.118 -2.133 -6.323 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -7.852 -4.137 -5.544 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -7.521 -3.719 -7.213 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -5.708 -2.653 -5.056 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -5.558 -4.330 -5.542 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -5.731 -2.395 -7.792 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -4.307 -2.221 -6.786 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -4.386 -4.950 -7.085 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -5.086 -4.438 -8.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -3.016 -4.111 -9.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -2.927 -2.775 -8.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -2.376 -4.296 -7.731 1.00 0.00 H new ATOM 790 N VAL A 63 -9.004 -2.279 -3.758 1.00 0.00 N ATOM 791 CA VAL A 63 -9.119 -2.018 -2.329 1.00 0.00 C ATOM 792 C VAL A 63 -9.455 -3.296 -1.569 1.00 0.00 C ATOM 793 O VAL A 63 -9.982 -4.250 -2.142 1.00 0.00 O ATOM 794 CB VAL A 63 -10.198 -0.959 -2.034 1.00 0.00 C ATOM 795 CG1 VAL A 63 -10.167 -0.557 -0.568 1.00 0.00 C ATOM 796 CG2 VAL A 63 -10.012 0.254 -2.931 1.00 0.00 C ATOM 0 H VAL A 63 -9.679 -2.954 -4.118 1.00 0.00 H new ATOM 0 HA VAL A 63 -8.153 -1.639 -1.996 1.00 0.00 H new ATOM 0 HB VAL A 63 -11.175 -1.393 -2.246 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -10.936 0.192 -0.380 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -10.353 -1.433 0.053 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -9.189 -0.141 -0.325 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -10.783 0.992 -2.709 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -9.029 0.691 -2.753 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -10.090 -0.050 -3.975 1.00 0.00 H new ATOM 806 N CYS A 64 -9.146 -3.312 -0.277 1.00 0.00 N ATOM 807 CA CYS A 64 -9.414 -4.478 0.556 1.00 0.00 C ATOM 808 C CYS A 64 -10.654 -4.265 1.418 1.00 0.00 C ATOM 809 O CYS A 64 -10.737 -3.304 2.183 1.00 0.00 O ATOM 810 CB CYS A 64 -8.209 -4.785 1.445 1.00 0.00 C ATOM 811 SG CYS A 64 -6.969 -5.873 0.669 1.00 0.00 S ATOM 0 H CYS A 64 -8.710 -2.532 0.215 1.00 0.00 H new ATOM 0 HA CYS A 64 -9.597 -5.326 -0.104 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -7.729 -3.847 1.725 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -8.560 -5.251 2.366 1.00 0.00 H new ATOM 816 N CYS A 65 -11.613 -5.174 1.289 1.00 0.00 N ATOM 817 CA CYS A 65 -12.851 -5.102 2.055 1.00 0.00 C ATOM 818 C CYS A 65 -13.071 -6.398 2.835 1.00 0.00 C ATOM 819 O CYS A 65 -13.257 -7.461 2.241 1.00 0.00 O ATOM 820 CB CYS A 65 -14.037 -4.846 1.120 1.00 0.00 C ATOM 821 SG CYS A 65 -14.482 -3.087 0.945 1.00 0.00 S ATOM 0 H CYS A 65 -11.556 -5.973 0.658 1.00 0.00 H new ATOM 0 HA CYS A 65 -12.773 -4.276 2.762 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -13.803 -5.250 0.135 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -14.903 -5.393 1.491 1.00 0.00 H new ATOM 826 N PRO A 66 -13.049 -6.334 4.179 1.00 0.00 N ATOM 827 CA PRO A 66 -13.243 -7.516 5.025 1.00 0.00 C ATOM 828 C PRO A 66 -14.641 -8.109 4.884 1.00 0.00 C ATOM 829 O PRO A 66 -15.568 -7.716 5.591 1.00 0.00 O ATOM 830 CB PRO A 66 -13.027 -6.988 6.447 1.00 0.00 C ATOM 831 CG PRO A 66 -13.275 -5.522 6.354 1.00 0.00 C ATOM 832 CD PRO A 66 -12.831 -5.114 4.978 1.00 0.00 C ATOM 0 HA PRO A 66 -12.562 -8.322 4.751 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -13.711 -7.460 7.152 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -12.016 -7.196 6.796 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -14.330 -5.294 6.507 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -12.718 -4.983 7.120 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -13.414 -4.275 4.599 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -11.785 -4.807 4.967 1.00 0.00 H new TER 840 PRO A 66