USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=26 USER MOD reduce.3.24.130724 removed 442 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 31 HIS : no HD1:sc= -5.44! C(o=-8.1!,f=-9.3!) USER MOD Set 1.2: A 38 SER OG : rot -175:sc= -2.69! USER MOD Set 2.1: A 32 CYS SG : rot 137:sc= -0.846! USER MOD Set 2.2: A 33 THR OG1 : rot 180:sc= 0 USER MOD Set 2.3: A 35 CYS SG : rot 54:sc= 0.388 USER MOD Set 2.4: A 48 HIS : no HE2:sc= 0.0215 X(o=-0.48,f=-0.69) USER MOD Set 2.5: A 49 MET CE :methyl -128:sc= 0 (180deg=-0.0645) USER MOD Set 2.6: A 54 HIS : no HE2:sc= -0.0481 K(o=-0.48,f=-3.4) USER MOD Set 3.1: A 4 CYS SG : rot 143:sc= 0.555 USER MOD Set 3.2: A 7 CYS SG : rot 123:sc= 0.262 USER MOD Set 3.3: A 20 HIS : no HE2:sc= -2.85! X(o=-4.2!,f=-4.3) USER MOD Set 3.4: A 24 HIS : no HE2:sc= -2.13! K(o=-4.2!,f=-5.8) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 151:sc= -0.219 (180deg=-0.845) USER MOD Single : A 13 LYS NZ :NH3+ 152:sc= -1.55 (180deg=-2.29!) USER MOD Single : A 15 SER OG : rot 108:sc= 1.34 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 92:sc= 0.164 USER MOD Single : A 25 THR OG1 : rot -95:sc= 0.116 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -1.58 K(o=-1.6,f=-3.9!) USER MOD Single : A 40 LYS NZ :NH3+ -151:sc= -0.102 (180deg=-0.724) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN :FLIP amide:sc= -0.2 F(o=-2.9!,f=-0.2) USER MOD Single : A 46 THR OG1 : rot 83:sc= 0.505 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0215) USER MOD Single : A 51 SER OG : rot 180:sc= -0.0419 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot -100:sc= -0.153 USER MOD ----------------------------------------------------------------- ATOM 25 N TYR A 2 -9.646 -4.760 -6.843 1.00 0.00 N ATOM 26 CA TYR A 2 -10.694 -3.872 -6.278 1.00 0.00 C ATOM 27 C TYR A 2 -12.086 -4.349 -6.673 1.00 0.00 C ATOM 28 O TYR A 2 -12.828 -3.629 -7.316 1.00 0.00 O ATOM 29 CB TYR A 2 -10.498 -2.467 -6.840 1.00 0.00 C ATOM 30 CG TYR A 2 -9.132 -1.929 -6.419 1.00 0.00 C ATOM 31 CD1 TYR A 2 -8.956 -1.379 -5.168 1.00 0.00 C ATOM 32 CD2 TYR A 2 -8.063 -1.971 -7.289 1.00 0.00 C ATOM 33 CE1 TYR A 2 -7.729 -0.873 -4.793 1.00 0.00 C ATOM 34 CE2 TYR A 2 -6.835 -1.465 -6.915 1.00 0.00 C ATOM 35 CZ TYR A 2 -6.659 -0.913 -5.663 1.00 0.00 C ATOM 36 OH TYR A 2 -5.431 -0.407 -5.287 1.00 0.00 O ATOM 0 HA TYR A 2 -10.608 -3.883 -5.191 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -10.572 -2.486 -7.927 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -11.287 -1.807 -6.478 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -9.785 -1.344 -4.476 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -8.188 -2.403 -8.271 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -7.605 -0.442 -3.811 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -6.006 -1.501 -7.607 1.00 0.00 H new ATOM 0 HH TYR A 2 -4.792 -0.519 -6.022 1.00 0.00 H new ATOM 46 N ILE A 3 -12.410 -5.555 -6.285 1.00 0.00 N ATOM 47 CA ILE A 3 -13.748 -6.108 -6.622 1.00 0.00 C ATOM 48 C ILE A 3 -14.428 -6.641 -5.370 1.00 0.00 C ATOM 49 O ILE A 3 -13.961 -7.587 -4.767 1.00 0.00 O ATOM 50 CB ILE A 3 -13.560 -7.259 -7.612 1.00 0.00 C ATOM 51 CG1 ILE A 3 -12.709 -6.794 -8.789 1.00 0.00 C ATOM 52 CG2 ILE A 3 -14.941 -7.679 -8.143 1.00 0.00 C ATOM 53 CD1 ILE A 3 -11.285 -7.330 -8.621 1.00 0.00 C ATOM 0 H ILE A 3 -11.804 -6.177 -5.750 1.00 0.00 H new ATOM 0 HA ILE A 3 -14.367 -5.322 -7.055 1.00 0.00 H new ATOM 0 HB ILE A 3 -13.068 -8.093 -7.112 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -13.137 -7.150 -9.726 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -12.698 -5.705 -8.838 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -14.824 -8.500 -8.851 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -15.567 -8.003 -7.312 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -15.411 -6.832 -8.643 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.671 -7.001 -9.460 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -10.861 -6.952 -7.691 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -11.307 -8.419 -8.593 1.00 0.00 H new ATOM 65 N CYS A 4 -15.521 -6.026 -4.990 1.00 0.00 N ATOM 66 CA CYS A 4 -16.219 -6.506 -3.775 1.00 0.00 C ATOM 67 C CYS A 4 -16.647 -7.954 -3.932 1.00 0.00 C ATOM 68 O CYS A 4 -17.415 -8.289 -4.811 1.00 0.00 O ATOM 69 CB CYS A 4 -17.468 -5.660 -3.525 1.00 0.00 C ATOM 70 SG CYS A 4 -18.645 -6.313 -2.323 1.00 0.00 S ATOM 0 H CYS A 4 -15.947 -5.229 -5.463 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.527 -6.422 -2.937 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.151 -4.672 -3.192 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -17.987 -5.526 -4.474 1.00 0.00 H new ATOM 0 HG CYS A 4 -19.148 -5.334 -1.632 1.00 0.00 H new ATOM 75 N GLU A 5 -16.148 -8.782 -3.066 1.00 0.00 N ATOM 76 CA GLU A 5 -16.503 -10.217 -3.134 1.00 0.00 C ATOM 77 C GLU A 5 -17.963 -10.456 -2.747 1.00 0.00 C ATOM 78 O GLU A 5 -18.488 -11.533 -2.951 1.00 0.00 O ATOM 79 CB GLU A 5 -15.603 -10.981 -2.152 1.00 0.00 C ATOM 80 CG GLU A 5 -14.171 -10.997 -2.693 1.00 0.00 C ATOM 81 CD GLU A 5 -13.190 -11.112 -1.525 1.00 0.00 C ATOM 82 OE1 GLU A 5 -13.285 -12.113 -0.835 1.00 0.00 O ATOM 83 OE2 GLU A 5 -12.401 -10.191 -1.389 1.00 0.00 O ATOM 0 H GLU A 5 -15.509 -8.526 -2.313 1.00 0.00 H new ATOM 0 HA GLU A 5 -16.362 -10.562 -4.158 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -15.629 -10.506 -1.171 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -15.968 -12.000 -2.023 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -14.038 -11.834 -3.378 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -13.974 -10.087 -3.260 1.00 0.00 H new ATOM 90 N GLU A 6 -18.594 -9.454 -2.194 1.00 0.00 N ATOM 91 CA GLU A 6 -20.007 -9.623 -1.797 1.00 0.00 C ATOM 92 C GLU A 6 -20.947 -9.236 -2.934 1.00 0.00 C ATOM 93 O GLU A 6 -21.608 -10.079 -3.509 1.00 0.00 O ATOM 94 CB GLU A 6 -20.286 -8.721 -0.586 1.00 0.00 C ATOM 95 CG GLU A 6 -21.538 -9.222 0.136 1.00 0.00 C ATOM 96 CD GLU A 6 -21.774 -8.374 1.386 1.00 0.00 C ATOM 97 OE1 GLU A 6 -21.121 -7.346 1.473 1.00 0.00 O ATOM 98 OE2 GLU A 6 -22.592 -8.800 2.183 1.00 0.00 O ATOM 0 H GLU A 6 -18.190 -8.537 -2.005 1.00 0.00 H new ATOM 0 HA GLU A 6 -20.181 -10.670 -1.550 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -19.433 -8.728 0.092 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -20.427 -7.690 -0.910 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -22.402 -9.163 -0.526 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -21.418 -10.270 0.411 1.00 0.00 H new ATOM 105 N CYS A 7 -20.995 -7.967 -3.240 1.00 0.00 N ATOM 106 CA CYS A 7 -21.888 -7.518 -4.337 1.00 0.00 C ATOM 107 C CYS A 7 -21.296 -7.870 -5.692 1.00 0.00 C ATOM 108 O CYS A 7 -21.983 -8.361 -6.566 1.00 0.00 O ATOM 109 CB CYS A 7 -22.033 -5.994 -4.276 1.00 0.00 C ATOM 110 SG CYS A 7 -22.262 -5.240 -2.669 1.00 0.00 S ATOM 0 H CYS A 7 -20.459 -7.231 -2.781 1.00 0.00 H new ATOM 0 HA CYS A 7 -22.852 -8.013 -4.216 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -21.144 -5.555 -4.728 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -22.880 -5.713 -4.901 1.00 0.00 H new ATOM 0 HG CYS A 7 -21.320 -4.369 -2.460 1.00 0.00 H new ATOM 115 N GLY A 8 -20.020 -7.607 -5.837 1.00 0.00 N ATOM 116 CA GLY A 8 -19.342 -7.909 -7.127 1.00 0.00 C ATOM 117 C GLY A 8 -19.058 -6.607 -7.881 1.00 0.00 C ATOM 118 O GLY A 8 -18.829 -6.615 -9.074 1.00 0.00 O ATOM 0 H GLY A 8 -19.424 -7.198 -5.118 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -18.410 -8.444 -6.942 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -19.969 -8.562 -7.734 1.00 0.00 H new ATOM 122 N ILE A 9 -19.078 -5.507 -7.166 1.00 0.00 N ATOM 123 CA ILE A 9 -18.813 -4.210 -7.827 1.00 0.00 C ATOM 124 C ILE A 9 -17.389 -4.156 -8.359 1.00 0.00 C ATOM 125 O ILE A 9 -16.484 -4.705 -7.761 1.00 0.00 O ATOM 126 CB ILE A 9 -19.016 -3.075 -6.808 1.00 0.00 C ATOM 127 CG1 ILE A 9 -19.347 -1.783 -7.542 1.00 0.00 C ATOM 128 CG2 ILE A 9 -17.714 -2.853 -6.018 1.00 0.00 C ATOM 129 CD1 ILE A 9 -20.859 -1.684 -7.728 1.00 0.00 C ATOM 0 H ILE A 9 -19.265 -5.460 -6.164 1.00 0.00 H new ATOM 0 HA ILE A 9 -19.502 -4.096 -8.664 1.00 0.00 H new ATOM 0 HB ILE A 9 -19.828 -3.348 -6.134 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -18.981 -0.926 -6.977 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -18.847 -1.763 -8.511 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -17.859 -2.049 -5.297 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -17.447 -3.769 -5.491 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -16.913 -2.583 -6.706 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -21.101 -0.760 -8.253 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -21.210 -2.536 -8.311 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -21.346 -1.685 -6.753 1.00 0.00 H new ATOM 141 N ARG A 10 -17.224 -3.507 -9.485 1.00 0.00 N ATOM 142 CA ARG A 10 -15.872 -3.395 -10.089 1.00 0.00 C ATOM 143 C ARG A 10 -15.426 -1.938 -10.157 1.00 0.00 C ATOM 144 O ARG A 10 -16.041 -1.132 -10.827 1.00 0.00 O ATOM 145 CB ARG A 10 -15.957 -3.951 -11.520 1.00 0.00 C ATOM 146 CG ARG A 10 -14.546 -4.131 -12.101 1.00 0.00 C ATOM 147 CD ARG A 10 -14.544 -5.340 -13.040 1.00 0.00 C ATOM 148 NE ARG A 10 -15.650 -5.188 -14.027 1.00 0.00 N ATOM 149 CZ ARG A 10 -15.654 -5.930 -15.100 1.00 0.00 C ATOM 150 NH1 ARG A 10 -14.729 -6.840 -15.239 1.00 0.00 N ATOM 151 NH2 ARG A 10 -16.581 -5.736 -15.998 1.00 0.00 N ATOM 0 H ARG A 10 -17.972 -3.051 -10.008 1.00 0.00 H new ATOM 0 HA ARG A 10 -15.154 -3.948 -9.483 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -16.482 -4.906 -11.517 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -16.534 -3.272 -12.149 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -14.244 -3.234 -12.642 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -13.824 -4.277 -11.298 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -13.587 -5.415 -13.556 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -14.672 -6.260 -12.470 1.00 0.00 H new ATOM 0 HE ARG A 10 -16.396 -4.511 -13.865 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -14.020 -6.961 -14.516 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -14.715 -7.430 -16.071 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -17.287 -5.014 -15.855 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -16.600 -6.307 -16.843 1.00 0.00 H new ATOM 178 N LYS A 12 -11.977 0.229 -10.882 1.00 0.00 N ATOM 179 CA LYS A 12 -10.538 0.282 -11.229 1.00 0.00 C ATOM 180 C LYS A 12 -9.765 1.267 -10.351 1.00 0.00 C ATOM 181 O LYS A 12 -8.623 1.573 -10.638 1.00 0.00 O ATOM 182 CB LYS A 12 -10.415 0.733 -12.691 1.00 0.00 C ATOM 183 CG LYS A 12 -10.705 -0.457 -13.609 1.00 0.00 C ATOM 184 CD LYS A 12 -11.228 0.061 -14.950 1.00 0.00 C ATOM 185 CE LYS A 12 -10.178 0.979 -15.577 1.00 0.00 C ATOM 186 NZ LYS A 12 -8.830 0.347 -15.519 1.00 0.00 N ATOM 0 HA LYS A 12 -10.114 -0.710 -11.071 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -11.114 1.544 -12.894 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -9.414 1.120 -12.882 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -9.800 -1.045 -13.760 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -11.440 -1.117 -13.148 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -11.444 -0.774 -15.617 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -12.163 0.603 -14.805 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.443 1.190 -16.613 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -10.161 1.934 -15.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.254 0.684 -16.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.365 0.602 -14.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.929 -0.687 -15.575 1.00 0.00 H new ATOM 200 N LYS A 13 -10.391 1.753 -9.302 1.00 0.00 N ATOM 201 CA LYS A 13 -9.679 2.720 -8.413 1.00 0.00 C ATOM 202 C LYS A 13 -10.002 2.465 -6.919 1.00 0.00 C ATOM 203 O LYS A 13 -11.076 1.999 -6.596 1.00 0.00 O ATOM 204 CB LYS A 13 -10.160 4.131 -8.779 1.00 0.00 C ATOM 205 CG LYS A 13 -9.414 4.609 -10.027 1.00 0.00 C ATOM 206 CD LYS A 13 -10.118 5.846 -10.590 1.00 0.00 C ATOM 207 CE LYS A 13 -10.191 6.924 -9.504 1.00 0.00 C ATOM 208 NZ LYS A 13 -8.928 6.959 -8.714 1.00 0.00 N ATOM 0 H LYS A 13 -11.347 1.525 -9.029 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.604 2.604 -8.554 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -11.234 4.126 -8.963 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -9.982 4.815 -7.950 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.379 4.846 -9.779 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.389 3.817 -10.776 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.577 6.223 -11.458 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.121 5.586 -10.928 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.367 7.897 -9.962 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.034 6.725 -8.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.778 7.918 -8.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.994 6.286 -7.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.129 6.697 -9.326 1.00 0.00 H new ATOM 222 N PRO A 14 -9.053 2.778 -6.019 1.00 0.00 N ATOM 223 CA PRO A 14 -9.266 2.575 -4.578 1.00 0.00 C ATOM 224 C PRO A 14 -10.408 3.441 -4.051 1.00 0.00 C ATOM 225 O PRO A 14 -11.455 2.937 -3.721 1.00 0.00 O ATOM 226 CB PRO A 14 -7.946 3.023 -3.915 1.00 0.00 C ATOM 227 CG PRO A 14 -7.052 3.636 -5.028 1.00 0.00 C ATOM 228 CD PRO A 14 -7.724 3.327 -6.371 1.00 0.00 C ATOM 0 HA PRO A 14 -9.528 1.539 -4.364 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -8.139 3.755 -3.131 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -7.446 2.176 -3.444 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -6.948 4.712 -4.889 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.049 3.211 -4.993 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -7.817 4.225 -6.981 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -7.141 2.609 -6.948 1.00 0.00 H new ATOM 236 N SER A 15 -10.169 4.735 -3.986 1.00 0.00 N ATOM 237 CA SER A 15 -11.221 5.673 -3.480 1.00 0.00 C ATOM 238 C SER A 15 -12.621 5.179 -3.828 1.00 0.00 C ATOM 239 O SER A 15 -13.528 5.258 -3.021 1.00 0.00 O ATOM 240 CB SER A 15 -11.003 7.040 -4.143 1.00 0.00 C ATOM 241 OG SER A 15 -10.881 6.740 -5.525 1.00 0.00 O ATOM 0 H SER A 15 -9.292 5.177 -4.262 1.00 0.00 H new ATOM 0 HA SER A 15 -11.141 5.738 -2.395 1.00 0.00 H new ATOM 0 HB2 SER A 15 -11.840 7.713 -3.954 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.107 7.530 -3.761 1.00 0.00 H new ATOM 0 HG SER A 15 -11.685 7.042 -5.997 1.00 0.00 H new ATOM 247 N MET A 16 -12.770 4.671 -5.018 1.00 0.00 N ATOM 248 CA MET A 16 -14.099 4.169 -5.430 1.00 0.00 C ATOM 249 C MET A 16 -14.448 2.919 -4.627 1.00 0.00 C ATOM 250 O MET A 16 -15.463 2.871 -3.961 1.00 0.00 O ATOM 251 CB MET A 16 -14.039 3.825 -6.921 1.00 0.00 C ATOM 252 CG MET A 16 -14.198 5.111 -7.736 1.00 0.00 C ATOM 253 SD MET A 16 -13.489 6.627 -7.044 1.00 0.00 S ATOM 254 CE MET A 16 -14.458 7.800 -8.023 1.00 0.00 C ATOM 0 H MET A 16 -12.031 4.584 -5.716 1.00 0.00 H new ATOM 0 HA MET A 16 -14.861 4.926 -5.248 1.00 0.00 H new ATOM 0 HB2 MET A 16 -13.090 3.344 -7.158 1.00 0.00 H new ATOM 0 HB3 MET A 16 -14.828 3.118 -7.176 1.00 0.00 H new ATOM 0 HG2 MET A 16 -13.751 4.946 -8.716 1.00 0.00 H new ATOM 0 HG3 MET A 16 -15.263 5.279 -7.896 1.00 0.00 H new ATOM 0 HE1 MET A 16 -14.177 8.818 -7.753 1.00 0.00 H new ATOM 0 HE2 MET A 16 -14.262 7.638 -9.083 1.00 0.00 H new ATOM 0 HE3 MET A 16 -15.519 7.651 -7.823 1.00 0.00 H new ATOM 264 N LEU A 17 -13.597 1.925 -4.702 1.00 0.00 N ATOM 265 CA LEU A 17 -13.870 0.679 -3.942 1.00 0.00 C ATOM 266 C LEU A 17 -13.821 1.010 -2.455 1.00 0.00 C ATOM 267 O LEU A 17 -14.770 0.793 -1.732 1.00 0.00 O ATOM 268 CB LEU A 17 -12.759 -0.344 -4.284 1.00 0.00 C ATOM 269 CG LEU A 17 -13.169 -1.803 -3.910 1.00 0.00 C ATOM 270 CD1 LEU A 17 -13.614 -1.874 -2.451 1.00 0.00 C ATOM 271 CD2 LEU A 17 -14.308 -2.315 -4.816 1.00 0.00 C ATOM 0 H LEU A 17 -12.737 1.927 -5.251 1.00 0.00 H new ATOM 0 HA LEU A 17 -14.846 0.265 -4.196 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -12.535 -0.293 -5.350 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -11.845 -0.077 -3.753 1.00 0.00 H new ATOM 0 HG LEU A 17 -12.295 -2.437 -4.057 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -13.897 -2.898 -2.206 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -12.794 -1.559 -1.805 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -14.469 -1.215 -2.299 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -14.570 -3.334 -4.530 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -15.180 -1.671 -4.704 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -13.980 -2.303 -5.855 1.00 0.00 H new ATOM 283 N LYS A 18 -12.691 1.541 -2.046 1.00 0.00 N ATOM 284 CA LYS A 18 -12.493 1.923 -0.619 1.00 0.00 C ATOM 285 C LYS A 18 -13.802 2.391 0.015 1.00 0.00 C ATOM 286 O LYS A 18 -14.145 1.992 1.113 1.00 0.00 O ATOM 287 CB LYS A 18 -11.486 3.086 -0.595 1.00 0.00 C ATOM 288 CG LYS A 18 -11.278 3.568 0.843 1.00 0.00 C ATOM 289 CD LYS A 18 -10.132 4.586 0.878 1.00 0.00 C ATOM 290 CE LYS A 18 -9.668 4.772 2.325 1.00 0.00 C ATOM 291 NZ LYS A 18 -8.387 4.048 2.555 1.00 0.00 N ATOM 0 H LYS A 18 -11.891 1.726 -2.652 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.135 1.061 -0.056 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.536 2.764 -1.021 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.850 3.906 -1.213 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.194 4.022 1.222 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.048 2.723 1.492 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.304 4.240 0.259 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.463 5.539 0.464 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.537 5.833 2.538 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.431 4.401 3.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.084 4.183 3.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.524 3.034 2.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.657 4.421 1.915 1.00 0.00 H new ATOM 305 N LYS A 19 -14.507 3.237 -0.681 1.00 0.00 N ATOM 306 CA LYS A 19 -15.781 3.728 -0.132 1.00 0.00 C ATOM 307 C LYS A 19 -16.841 2.638 -0.218 1.00 0.00 C ATOM 308 O LYS A 19 -17.592 2.413 0.717 1.00 0.00 O ATOM 309 CB LYS A 19 -16.241 4.934 -0.964 1.00 0.00 C ATOM 310 CG LYS A 19 -17.191 5.789 -0.120 1.00 0.00 C ATOM 311 CD LYS A 19 -18.242 6.423 -1.034 1.00 0.00 C ATOM 312 CE LYS A 19 -19.144 7.339 -0.201 1.00 0.00 C ATOM 313 NZ LYS A 19 -20.497 7.437 -0.816 1.00 0.00 N ATOM 0 H LYS A 19 -14.252 3.602 -1.598 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.642 4.012 0.911 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.381 5.525 -1.278 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -16.743 4.596 -1.871 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -17.675 5.175 0.639 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -16.633 6.564 0.405 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -17.757 6.993 -1.826 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -18.837 5.648 -1.517 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -19.227 6.952 0.815 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -18.698 8.331 -0.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -21.096 8.061 -0.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -20.414 7.827 -1.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -20.927 6.491 -0.862 1.00 0.00 H new ATOM 327 N HIS A 20 -16.871 1.960 -1.334 1.00 0.00 N ATOM 328 CA HIS A 20 -17.870 0.886 -1.496 1.00 0.00 C ATOM 329 C HIS A 20 -17.751 -0.117 -0.368 1.00 0.00 C ATOM 330 O HIS A 20 -18.720 -0.434 0.292 1.00 0.00 O ATOM 331 CB HIS A 20 -17.599 0.150 -2.816 1.00 0.00 C ATOM 332 CG HIS A 20 -18.553 -1.025 -2.922 1.00 0.00 C ATOM 333 ND1 HIS A 20 -19.543 -1.111 -3.723 1.00 0.00 N ATOM 334 CD2 HIS A 20 -18.580 -2.182 -2.177 1.00 0.00 C ATOM 335 CE1 HIS A 20 -20.179 -2.205 -3.538 1.00 0.00 C ATOM 336 NE2 HIS A 20 -19.620 -2.907 -2.581 1.00 0.00 N ATOM 0 H HIS A 20 -16.249 2.107 -2.129 1.00 0.00 H new ATOM 0 HA HIS A 20 -18.866 1.328 -1.491 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -17.736 0.825 -3.660 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -16.566 -0.197 -2.850 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -19.792 -0.405 -4.415 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -17.880 -2.454 -1.401 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -21.055 -2.509 -4.093 1.00 0.00 H new ATOM 344 N ILE A 21 -16.557 -0.604 -0.162 1.00 0.00 N ATOM 345 CA ILE A 21 -16.363 -1.590 0.922 1.00 0.00 C ATOM 346 C ILE A 21 -16.734 -0.981 2.275 1.00 0.00 C ATOM 347 O ILE A 21 -17.219 -1.667 3.153 1.00 0.00 O ATOM 348 CB ILE A 21 -14.894 -2.063 0.922 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.652 -3.078 2.044 1.00 0.00 C ATOM 350 CG2 ILE A 21 -13.970 -0.854 1.132 1.00 0.00 C ATOM 351 CD1 ILE A 21 -14.253 -4.418 1.427 1.00 0.00 C ATOM 0 H ILE A 21 -15.721 -0.361 -0.694 1.00 0.00 H new ATOM 0 HA ILE A 21 -17.015 -2.446 0.751 1.00 0.00 H new ATOM 0 HB ILE A 21 -14.682 -2.538 -0.036 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.866 -2.722 2.710 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -15.553 -3.195 2.647 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -12.932 -1.185 1.132 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.121 -0.136 0.326 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.200 -0.381 2.087 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -14.079 -5.146 2.219 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -15.054 -4.773 0.778 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -13.341 -4.293 0.843 1.00 0.00 H new ATOM 363 N ARG A 22 -16.518 0.297 2.422 1.00 0.00 N ATOM 364 CA ARG A 22 -16.863 0.937 3.716 1.00 0.00 C ATOM 365 C ARG A 22 -18.371 0.977 3.903 1.00 0.00 C ATOM 366 O ARG A 22 -18.851 1.164 4.991 1.00 0.00 O ATOM 367 CB ARG A 22 -16.323 2.375 3.716 1.00 0.00 C ATOM 368 CG ARG A 22 -14.828 2.353 4.048 1.00 0.00 C ATOM 369 CD ARG A 22 -14.234 3.739 3.785 1.00 0.00 C ATOM 370 NE ARG A 22 -13.022 3.918 4.633 1.00 0.00 N ATOM 371 CZ ARG A 22 -12.419 5.077 4.654 1.00 0.00 C ATOM 372 NH1 ARG A 22 -12.424 5.809 3.573 1.00 0.00 N ATOM 373 NH2 ARG A 22 -11.833 5.464 5.754 1.00 0.00 N ATOM 0 H ARG A 22 -16.124 0.915 1.713 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.420 0.361 4.528 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -16.484 2.836 2.742 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -16.861 2.978 4.447 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.679 2.072 5.091 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.319 1.605 3.440 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -13.975 3.843 2.731 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -14.969 4.512 4.011 1.00 0.00 H new ATOM 0 HE ARG A 22 -12.666 3.143 5.192 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -12.893 5.473 2.732 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.959 6.717 3.570 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -11.851 4.865 6.579 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -11.357 6.366 5.788 1.00 0.00 H new ATOM 387 N THR A 23 -19.099 0.800 2.841 1.00 0.00 N ATOM 388 CA THR A 23 -20.575 0.833 2.985 1.00 0.00 C ATOM 389 C THR A 23 -21.104 -0.479 3.569 1.00 0.00 C ATOM 390 O THR A 23 -22.269 -0.583 3.900 1.00 0.00 O ATOM 391 CB THR A 23 -21.204 1.058 1.611 1.00 0.00 C ATOM 392 OG1 THR A 23 -20.359 1.988 0.961 1.00 0.00 O ATOM 393 CG2 THR A 23 -22.542 1.797 1.757 1.00 0.00 C ATOM 0 H THR A 23 -18.745 0.637 1.898 1.00 0.00 H new ATOM 0 HA THR A 23 -20.838 1.643 3.665 1.00 0.00 H new ATOM 0 HB THR A 23 -21.336 0.106 1.097 1.00 0.00 H new ATOM 0 HG1 THR A 23 -19.681 1.507 0.442 1.00 0.00 H new ATOM 0 HG21 THR A 23 -22.981 1.952 0.772 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.221 1.202 2.368 1.00 0.00 H new ATOM 0 HG23 THR A 23 -22.374 2.762 2.235 1.00 0.00 H new ATOM 401 N HIS A 24 -20.242 -1.460 3.685 1.00 0.00 N ATOM 402 CA HIS A 24 -20.697 -2.762 4.248 1.00 0.00 C ATOM 403 C HIS A 24 -20.498 -2.783 5.759 1.00 0.00 C ATOM 404 O HIS A 24 -20.721 -3.788 6.402 1.00 0.00 O ATOM 405 CB HIS A 24 -19.855 -3.902 3.642 1.00 0.00 C ATOM 406 CG HIS A 24 -20.367 -4.247 2.240 1.00 0.00 C ATOM 407 ND1 HIS A 24 -21.546 -4.667 1.951 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.704 -4.182 1.029 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.661 -4.860 0.687 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.545 -4.569 0.079 1.00 0.00 N ATOM 0 H HIS A 24 -19.259 -1.414 3.418 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.753 -2.892 4.011 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.808 -3.604 3.592 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.906 -4.782 4.283 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -22.289 -4.825 2.632 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -18.680 -3.871 0.882 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.556 -5.214 0.197 1.00 0.00 H new ATOM 418 N THR A 25 -20.079 -1.667 6.306 1.00 0.00 N ATOM 419 CA THR A 25 -19.862 -1.617 7.769 1.00 0.00 C ATOM 420 C THR A 25 -21.152 -1.260 8.487 1.00 0.00 C ATOM 421 O THR A 25 -21.992 -2.105 8.729 1.00 0.00 O ATOM 422 CB THR A 25 -18.820 -0.533 8.057 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.099 0.498 7.148 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.411 -1.013 7.684 1.00 0.00 C ATOM 0 H THR A 25 -19.882 -0.802 5.802 1.00 0.00 H new ATOM 0 HA THR A 25 -19.524 -2.592 8.120 1.00 0.00 H new ATOM 0 HB THR A 25 -18.858 -0.254 9.110 1.00 0.00 H new ATOM 0 HG1 THR A 25 -18.535 0.395 6.354 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.689 -0.225 7.898 1.00 0.00 H new ATOM 0 HG22 THR A 25 -17.163 -1.900 8.267 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.379 -1.256 6.622 1.00 0.00 H new ATOM 432 N ASP A 26 -21.282 -0.013 8.814 1.00 0.00 N ATOM 433 CA ASP A 26 -22.501 0.440 9.515 1.00 0.00 C ATOM 434 C ASP A 26 -22.709 1.915 9.254 1.00 0.00 C ATOM 435 O ASP A 26 -23.272 2.630 10.060 1.00 0.00 O ATOM 436 CB ASP A 26 -22.316 0.215 11.022 1.00 0.00 C ATOM 437 CG ASP A 26 -22.235 -1.287 11.304 1.00 0.00 C ATOM 438 OD1 ASP A 26 -23.197 -1.954 10.959 1.00 0.00 O ATOM 439 OD2 ASP A 26 -21.217 -1.681 11.847 1.00 0.00 O ATOM 0 H ASP A 26 -20.593 0.715 8.625 1.00 0.00 H new ATOM 0 HA ASP A 26 -23.366 -0.119 9.157 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -21.408 0.711 11.366 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -23.148 0.655 11.572 1.00 0.00 H new ATOM 444 N VAL A 27 -22.245 2.334 8.118 1.00 0.00 N ATOM 445 CA VAL A 27 -22.381 3.755 7.741 1.00 0.00 C ATOM 446 C VAL A 27 -23.636 3.984 6.876 1.00 0.00 C ATOM 447 O VAL A 27 -23.593 4.640 5.860 1.00 0.00 O ATOM 448 CB VAL A 27 -21.108 4.124 6.963 1.00 0.00 C ATOM 449 CG1 VAL A 27 -20.895 3.102 5.849 1.00 0.00 C ATOM 450 CG2 VAL A 27 -21.232 5.529 6.368 1.00 0.00 C ATOM 0 H VAL A 27 -21.774 1.746 7.430 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.497 4.380 8.626 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.255 4.115 7.641 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -19.994 3.355 5.291 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.786 2.108 6.283 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.753 3.112 5.177 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.322 5.774 5.821 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -22.084 5.563 5.689 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -21.379 6.252 7.170 1.00 0.00 H new ATOM 460 N ARG A 28 -24.728 3.420 7.316 1.00 0.00 N ATOM 461 CA ARG A 28 -26.018 3.565 6.575 1.00 0.00 C ATOM 462 C ARG A 28 -27.078 4.230 7.491 1.00 0.00 C ATOM 463 O ARG A 28 -27.878 3.546 8.095 1.00 0.00 O ATOM 464 CB ARG A 28 -26.512 2.152 6.221 1.00 0.00 C ATOM 465 CG ARG A 28 -25.688 1.598 5.057 1.00 0.00 C ATOM 466 CD ARG A 28 -25.652 0.070 5.148 1.00 0.00 C ATOM 467 NE ARG A 28 -24.965 -0.324 6.410 1.00 0.00 N ATOM 468 CZ ARG A 28 -25.622 -0.997 7.315 1.00 0.00 C ATOM 469 NH1 ARG A 28 -26.221 -2.103 6.966 1.00 0.00 N ATOM 470 NH2 ARG A 28 -25.659 -0.542 8.537 1.00 0.00 N ATOM 0 H ARG A 28 -24.784 2.859 8.166 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.871 4.176 5.684 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.423 1.497 7.087 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.568 2.182 5.951 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.124 1.907 4.107 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.675 2.000 5.089 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -26.665 -0.332 5.129 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -25.128 -0.346 4.288 1.00 0.00 H new ATOM 0 HE ARG A 28 -23.989 -0.070 6.565 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -26.171 -2.427 6.000 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -26.739 -2.643 7.659 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -25.179 0.327 8.772 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -26.168 -1.055 9.257 1.00 0.00 H new ATOM 484 N PRO A 29 -27.059 5.559 7.585 1.00 0.00 N ATOM 485 CA PRO A 29 -28.021 6.286 8.433 1.00 0.00 C ATOM 486 C PRO A 29 -29.481 6.094 8.005 1.00 0.00 C ATOM 487 O PRO A 29 -30.384 6.419 8.749 1.00 0.00 O ATOM 488 CB PRO A 29 -27.632 7.771 8.289 1.00 0.00 C ATOM 489 CG PRO A 29 -26.372 7.840 7.381 1.00 0.00 C ATOM 490 CD PRO A 29 -26.091 6.416 6.875 1.00 0.00 C ATOM 0 HA PRO A 29 -27.970 5.914 9.456 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -28.451 8.341 7.851 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -27.425 8.209 9.265 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -26.539 8.519 6.544 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -25.518 8.225 7.938 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.222 6.348 5.795 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -25.066 6.116 7.091 1.00 0.00 H new ATOM 498 N TYR A 30 -29.698 5.580 6.827 1.00 0.00 N ATOM 499 CA TYR A 30 -31.107 5.382 6.384 1.00 0.00 C ATOM 500 C TYR A 30 -31.633 4.020 6.834 1.00 0.00 C ATOM 501 O TYR A 30 -31.582 3.064 6.094 1.00 0.00 O ATOM 502 CB TYR A 30 -31.158 5.447 4.848 1.00 0.00 C ATOM 503 CG TYR A 30 -30.732 6.843 4.381 1.00 0.00 C ATOM 504 CD1 TYR A 30 -31.529 7.940 4.638 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.549 7.023 3.693 1.00 0.00 C ATOM 506 CE1 TYR A 30 -31.150 9.196 4.215 1.00 0.00 C ATOM 507 CE2 TYR A 30 -29.169 8.281 3.270 1.00 0.00 C ATOM 508 CZ TYR A 30 -29.967 9.377 3.527 1.00 0.00 C ATOM 509 OH TYR A 30 -29.589 10.634 3.102 1.00 0.00 O ATOM 0 H TYR A 30 -28.978 5.293 6.163 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.726 6.162 6.827 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.499 4.692 4.419 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -32.166 5.227 4.497 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -32.457 7.813 5.175 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.916 6.173 3.484 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -31.784 10.045 4.424 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -28.240 8.408 2.734 1.00 0.00 H new ATOM 0 HH TYR A 30 -28.729 10.577 2.635 1.00 0.00 H new ATOM 519 N HIS A 31 -32.132 3.962 8.045 1.00 0.00 N ATOM 520 CA HIS A 31 -32.668 2.669 8.561 1.00 0.00 C ATOM 521 C HIS A 31 -34.187 2.615 8.439 1.00 0.00 C ATOM 522 O HIS A 31 -34.865 3.586 8.710 1.00 0.00 O ATOM 523 CB HIS A 31 -32.302 2.550 10.050 1.00 0.00 C ATOM 524 CG HIS A 31 -30.837 2.936 10.253 1.00 0.00 C ATOM 525 ND1 HIS A 31 -29.871 2.139 10.208 1.00 0.00 N ATOM 526 CD2 HIS A 31 -30.279 4.170 10.528 1.00 0.00 C ATOM 527 CE1 HIS A 31 -28.770 2.734 10.423 1.00 0.00 C ATOM 528 NE2 HIS A 31 -28.934 4.038 10.638 1.00 0.00 N ATOM 0 H HIS A 31 -32.190 4.748 8.692 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.238 1.856 7.976 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.945 3.198 10.645 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.471 1.530 10.395 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -30.828 5.094 10.638 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -27.810 2.239 10.431 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -28.231 4.751 10.834 1.00 0.00 H new ATOM 536 N CYS A 32 -34.702 1.480 8.031 1.00 0.00 N ATOM 537 CA CYS A 32 -36.175 1.366 7.893 1.00 0.00 C ATOM 538 C CYS A 32 -36.852 1.670 9.224 1.00 0.00 C ATOM 539 O CYS A 32 -36.284 1.445 10.274 1.00 0.00 O ATOM 540 CB CYS A 32 -36.534 -0.075 7.488 1.00 0.00 C ATOM 541 SG CYS A 32 -38.245 -0.602 7.796 1.00 0.00 S ATOM 0 H CYS A 32 -34.170 0.643 7.792 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.514 2.075 7.137 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.328 -0.192 6.424 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.867 -0.755 8.019 1.00 0.00 H new ATOM 0 HG CYS A 32 -38.689 -1.260 6.766 1.00 0.00 H new ATOM 546 N THR A 33 -38.051 2.175 9.162 1.00 0.00 N ATOM 547 CA THR A 33 -38.763 2.493 10.421 1.00 0.00 C ATOM 548 C THR A 33 -39.360 1.227 11.033 1.00 0.00 C ATOM 549 O THR A 33 -40.194 1.291 11.913 1.00 0.00 O ATOM 550 CB THR A 33 -39.891 3.480 10.107 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.311 4.448 9.255 1.00 0.00 O ATOM 552 CG2 THR A 33 -40.297 4.265 11.362 1.00 0.00 C ATOM 0 H THR A 33 -38.561 2.378 8.303 1.00 0.00 H new ATOM 0 HA THR A 33 -38.060 2.927 11.132 1.00 0.00 H new ATOM 0 HB THR A 33 -40.748 2.944 9.699 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.986 5.116 9.012 1.00 0.00 H new ATOM 0 HG21 THR A 33 -41.100 4.959 11.113 1.00 0.00 H new ATOM 0 HG22 THR A 33 -40.642 3.572 12.129 1.00 0.00 H new ATOM 0 HG23 THR A 33 -39.438 4.822 11.736 1.00 0.00 H new ATOM 560 N TYR A 34 -38.916 0.097 10.549 1.00 0.00 N ATOM 561 CA TYR A 34 -39.438 -1.188 11.082 1.00 0.00 C ATOM 562 C TYR A 34 -38.335 -2.242 11.118 1.00 0.00 C ATOM 563 O TYR A 34 -37.904 -2.660 12.173 1.00 0.00 O ATOM 564 CB TYR A 34 -40.561 -1.688 10.159 1.00 0.00 C ATOM 565 CG TYR A 34 -41.658 -0.628 10.060 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.596 0.358 9.096 1.00 0.00 C ATOM 567 CD2 TYR A 34 -42.733 -0.649 10.925 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.594 1.305 8.998 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.730 0.301 10.827 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.668 1.284 9.863 1.00 0.00 C ATOM 571 OH TYR A 34 -44.665 2.232 9.763 1.00 0.00 O ATOM 0 H TYR A 34 -38.217 0.012 9.811 1.00 0.00 H new ATOM 0 HA TYR A 34 -39.809 -1.025 12.094 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.161 -1.905 9.168 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -40.975 -2.619 10.546 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.760 0.388 8.413 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -42.795 -1.414 11.684 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.534 2.069 8.237 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.565 0.274 11.511 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.344 2.066 10.450 1.00 0.00 H new ATOM 581 N CYS A 35 -37.900 -2.648 9.956 1.00 0.00 N ATOM 582 CA CYS A 35 -36.826 -3.675 9.890 1.00 0.00 C ATOM 583 C CYS A 35 -35.550 -3.184 10.550 1.00 0.00 C ATOM 584 O CYS A 35 -35.551 -2.209 11.276 1.00 0.00 O ATOM 585 CB CYS A 35 -36.505 -3.951 8.413 1.00 0.00 C ATOM 586 SG CYS A 35 -37.866 -4.376 7.320 1.00 0.00 S ATOM 0 H CYS A 35 -38.241 -2.314 9.055 1.00 0.00 H new ATOM 0 HA CYS A 35 -37.177 -4.569 10.406 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -36.014 -3.067 8.007 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.780 -4.764 8.375 1.00 0.00 H new ATOM 0 HG CYS A 35 -38.792 -3.468 7.406 1.00 0.00 H new ATOM 591 N ASN A 36 -34.482 -3.888 10.277 1.00 0.00 N ATOM 592 CA ASN A 36 -33.169 -3.517 10.855 1.00 0.00 C ATOM 593 C ASN A 36 -32.177 -3.257 9.731 1.00 0.00 C ATOM 594 O ASN A 36 -31.005 -3.036 9.964 1.00 0.00 O ATOM 595 CB ASN A 36 -32.661 -4.692 11.704 1.00 0.00 C ATOM 596 CG ASN A 36 -31.293 -4.337 12.292 1.00 0.00 C ATOM 597 OD1 ASN A 36 -30.914 -3.185 12.358 1.00 0.00 O ATOM 598 ND2 ASN A 36 -30.523 -5.296 12.729 1.00 0.00 N ATOM 0 H ASN A 36 -34.470 -4.710 9.673 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.272 -2.621 11.467 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.368 -4.910 12.504 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.585 -5.591 11.093 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -29.608 -5.076 13.123 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -30.836 -6.265 12.676 1.00 0.00 H new ATOM 605 N PHE A 37 -32.677 -3.289 8.521 1.00 0.00 N ATOM 606 CA PHE A 37 -31.798 -3.048 7.355 1.00 0.00 C ATOM 607 C PHE A 37 -31.669 -1.561 7.090 1.00 0.00 C ATOM 608 O PHE A 37 -32.556 -0.796 7.413 1.00 0.00 O ATOM 609 CB PHE A 37 -32.431 -3.717 6.126 1.00 0.00 C ATOM 610 CG PHE A 37 -31.334 -4.059 5.118 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.466 -5.112 5.351 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.195 -3.318 3.960 1.00 0.00 C ATOM 613 CE1 PHE A 37 -29.477 -5.415 4.438 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.205 -3.623 3.049 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.348 -4.672 3.289 1.00 0.00 C ATOM 0 H PHE A 37 -33.655 -3.472 8.299 1.00 0.00 H new ATOM 0 HA PHE A 37 -30.809 -3.459 7.556 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -32.963 -4.621 6.423 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.164 -3.050 5.671 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -30.564 -5.699 6.252 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -31.866 -2.494 3.767 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -28.803 -6.238 4.627 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -30.103 -3.038 2.147 1.00 0.00 H new ATOM 0 HZ PHE A 37 -28.574 -4.912 2.575 1.00 0.00 H new ATOM 625 N SER A 38 -30.566 -1.172 6.510 1.00 0.00 N ATOM 626 CA SER A 38 -30.372 0.264 6.221 1.00 0.00 C ATOM 627 C SER A 38 -29.653 0.463 4.899 1.00 0.00 C ATOM 628 O SER A 38 -29.022 -0.443 4.391 1.00 0.00 O ATOM 629 CB SER A 38 -29.528 0.873 7.345 1.00 0.00 C ATOM 630 OG SER A 38 -29.596 2.270 7.110 1.00 0.00 O ATOM 0 H SER A 38 -29.801 -1.785 6.229 1.00 0.00 H new ATOM 0 HA SER A 38 -31.347 0.748 6.157 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.925 0.614 8.327 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.500 0.513 7.312 1.00 0.00 H new ATOM 0 HG SER A 38 -29.017 2.738 7.747 1.00 0.00 H new ATOM 636 N PHE A 39 -29.768 1.654 4.373 1.00 0.00 N ATOM 637 CA PHE A 39 -29.110 1.965 3.084 1.00 0.00 C ATOM 638 C PHE A 39 -28.204 3.185 3.220 1.00 0.00 C ATOM 639 O PHE A 39 -28.312 3.944 4.160 1.00 0.00 O ATOM 640 CB PHE A 39 -30.220 2.258 2.073 1.00 0.00 C ATOM 641 CG PHE A 39 -31.356 1.254 2.302 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.256 1.441 3.337 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.473 0.128 1.506 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.252 0.515 3.574 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.473 -0.795 1.745 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.360 -0.600 2.779 1.00 0.00 C ATOM 0 H PHE A 39 -30.293 2.424 4.788 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.492 1.127 2.763 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.584 3.278 2.194 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.839 2.174 1.055 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -32.178 2.317 3.963 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -30.779 -0.030 0.694 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.948 0.667 4.386 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -32.559 -1.671 1.119 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.140 -1.323 2.965 1.00 0.00 H new ATOM 656 N LYS A 40 -27.316 3.341 2.284 1.00 0.00 N ATOM 657 CA LYS A 40 -26.392 4.497 2.334 1.00 0.00 C ATOM 658 C LYS A 40 -27.001 5.714 1.644 1.00 0.00 C ATOM 659 O LYS A 40 -26.538 6.822 1.819 1.00 0.00 O ATOM 660 CB LYS A 40 -25.105 4.078 1.607 1.00 0.00 C ATOM 661 CG LYS A 40 -24.138 5.268 1.476 1.00 0.00 C ATOM 662 CD LYS A 40 -23.855 5.846 2.861 1.00 0.00 C ATOM 663 CE LYS A 40 -22.479 6.516 2.854 1.00 0.00 C ATOM 664 NZ LYS A 40 -21.405 5.496 2.699 1.00 0.00 N ATOM 0 H LYS A 40 -27.191 2.717 1.487 1.00 0.00 H new ATOM 0 HA LYS A 40 -26.192 4.773 3.369 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.621 3.269 2.153 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.350 3.692 0.617 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -23.208 4.945 1.007 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.571 6.033 0.832 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.624 6.570 3.130 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.884 5.056 3.611 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.423 7.238 2.040 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -22.332 7.070 3.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -20.538 5.832 3.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -21.709 4.603 3.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -21.217 5.340 1.688 1.00 0.00 H new ATOM 678 N THR A 41 -28.037 5.482 0.878 1.00 0.00 N ATOM 679 CA THR A 41 -28.692 6.612 0.164 1.00 0.00 C ATOM 680 C THR A 41 -30.194 6.623 0.401 1.00 0.00 C ATOM 681 O THR A 41 -30.788 5.608 0.710 1.00 0.00 O ATOM 682 CB THR A 41 -28.435 6.441 -1.332 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.303 5.402 -1.743 1.00 0.00 O ATOM 684 CG2 THR A 41 -27.022 5.888 -1.579 1.00 0.00 C ATOM 0 H THR A 41 -28.453 4.564 0.719 1.00 0.00 H new ATOM 0 HA THR A 41 -28.280 7.550 0.537 1.00 0.00 H new ATOM 0 HB THR A 41 -28.568 7.394 -1.844 1.00 0.00 H new ATOM 0 HG1 THR A 41 -29.189 5.241 -2.703 1.00 0.00 H new ATOM 0 HG21 THR A 41 -26.858 5.773 -2.651 1.00 0.00 H new ATOM 0 HG22 THR A 41 -26.284 6.579 -1.171 1.00 0.00 H new ATOM 0 HG23 THR A 41 -26.920 4.919 -1.091 1.00 0.00 H new ATOM 692 N LYS A 42 -30.779 7.778 0.250 1.00 0.00 N ATOM 693 CA LYS A 42 -32.235 7.892 0.457 1.00 0.00 C ATOM 694 C LYS A 42 -32.992 7.235 -0.689 1.00 0.00 C ATOM 695 O LYS A 42 -34.165 6.937 -0.574 1.00 0.00 O ATOM 696 CB LYS A 42 -32.599 9.383 0.503 1.00 0.00 C ATOM 697 CG LYS A 42 -33.975 9.547 1.153 1.00 0.00 C ATOM 698 CD LYS A 42 -34.415 11.008 1.032 1.00 0.00 C ATOM 699 CE LYS A 42 -35.412 11.325 2.149 1.00 0.00 C ATOM 700 NZ LYS A 42 -35.934 12.714 2.003 1.00 0.00 N ATOM 0 H LYS A 42 -30.305 8.644 -0.008 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.508 7.394 1.387 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -31.849 9.935 1.069 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -32.608 9.798 -0.505 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -34.700 8.894 0.667 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -33.933 9.252 2.202 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -33.550 11.668 1.101 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -34.873 11.183 0.058 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -36.238 10.615 2.120 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -34.928 11.212 3.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -36.609 12.913 2.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -35.144 13.389 2.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -36.413 12.810 1.085 1.00 0.00 H new ATOM 714 N GLY A 43 -32.304 7.020 -1.778 1.00 0.00 N ATOM 715 CA GLY A 43 -32.968 6.380 -2.948 1.00 0.00 C ATOM 716 C GLY A 43 -33.366 4.944 -2.608 1.00 0.00 C ATOM 717 O GLY A 43 -34.535 4.630 -2.499 1.00 0.00 O ATOM 0 H GLY A 43 -31.320 7.257 -1.907 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -33.851 6.952 -3.232 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -32.295 6.385 -3.805 1.00 0.00 H new ATOM 721 N ASN A 44 -32.384 4.101 -2.447 1.00 0.00 N ATOM 722 CA ASN A 44 -32.682 2.691 -2.116 1.00 0.00 C ATOM 723 C ASN A 44 -33.692 2.607 -0.977 1.00 0.00 C ATOM 724 O ASN A 44 -34.508 1.709 -0.932 1.00 0.00 O ATOM 725 CB ASN A 44 -31.379 2.013 -1.674 1.00 0.00 C ATOM 726 CG ASN A 44 -30.499 1.761 -2.900 1.00 0.00 C ATOM 727 OD1 ASN A 44 -30.575 2.578 -3.914 1.00 0.00 O flip ATOM 728 ND2 ASN A 44 -29.734 0.818 -2.945 1.00 0.00 N flip ATOM 0 H ASN A 44 -31.394 4.332 -2.531 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.102 2.198 -2.993 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -30.852 2.643 -0.958 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -31.598 1.072 -1.170 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -29.670 0.175 -2.156 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -29.156 0.669 -3.772 1.00 0.00 H new ATOM 735 N LEU A 45 -33.616 3.544 -0.073 1.00 0.00 N ATOM 736 CA LEU A 45 -34.566 3.531 1.065 1.00 0.00 C ATOM 737 C LEU A 45 -35.992 3.655 0.543 1.00 0.00 C ATOM 738 O LEU A 45 -36.863 2.893 0.914 1.00 0.00 O ATOM 739 CB LEU A 45 -34.230 4.737 1.980 1.00 0.00 C ATOM 740 CG LEU A 45 -35.260 4.875 3.139 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.594 5.481 2.631 1.00 0.00 C ATOM 742 CD2 LEU A 45 -35.515 3.498 3.783 1.00 0.00 C ATOM 0 H LEU A 45 -32.942 4.310 -0.075 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.482 2.599 1.624 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.229 4.614 2.394 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -34.220 5.653 1.389 1.00 0.00 H new ATOM 0 HG LEU A 45 -34.844 5.550 3.887 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.295 5.566 3.462 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -36.408 6.469 2.211 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -37.018 4.834 1.863 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -36.237 3.603 4.593 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -35.909 2.813 3.033 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -34.580 3.103 4.179 1.00 0.00 H new ATOM 754 N THR A 46 -36.203 4.614 -0.316 1.00 0.00 N ATOM 755 CA THR A 46 -37.563 4.802 -0.875 1.00 0.00 C ATOM 756 C THR A 46 -38.039 3.525 -1.553 1.00 0.00 C ATOM 757 O THR A 46 -39.211 3.206 -1.530 1.00 0.00 O ATOM 758 CB THR A 46 -37.505 5.920 -1.920 1.00 0.00 C ATOM 759 OG1 THR A 46 -37.054 7.064 -1.222 1.00 0.00 O ATOM 760 CG2 THR A 46 -38.915 6.292 -2.399 1.00 0.00 C ATOM 0 H THR A 46 -35.496 5.269 -0.650 1.00 0.00 H new ATOM 0 HA THR A 46 -38.252 5.055 -0.070 1.00 0.00 H new ATOM 0 HB THR A 46 -36.885 5.607 -2.760 1.00 0.00 H new ATOM 0 HG1 THR A 46 -36.076 7.043 -1.156 1.00 0.00 H new ATOM 0 HG21 THR A 46 -38.849 7.088 -3.141 1.00 0.00 H new ATOM 0 HG22 THR A 46 -39.390 5.418 -2.845 1.00 0.00 H new ATOM 0 HG23 THR A 46 -39.509 6.634 -1.551 1.00 0.00 H new ATOM 768 N LYS A 47 -37.118 2.815 -2.148 1.00 0.00 N ATOM 769 CA LYS A 47 -37.497 1.555 -2.833 1.00 0.00 C ATOM 770 C LYS A 47 -38.074 0.556 -1.835 1.00 0.00 C ATOM 771 O LYS A 47 -39.055 -0.103 -2.111 1.00 0.00 O ATOM 772 CB LYS A 47 -36.238 0.951 -3.472 1.00 0.00 C ATOM 773 CG LYS A 47 -36.318 1.108 -4.992 1.00 0.00 C ATOM 774 CD LYS A 47 -34.941 0.832 -5.596 1.00 0.00 C ATOM 775 CE LYS A 47 -34.481 -0.565 -5.179 1.00 0.00 C ATOM 776 NZ LYS A 47 -33.453 -1.079 -6.126 1.00 0.00 N ATOM 0 H LYS A 47 -36.127 3.054 -2.187 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.251 1.770 -3.590 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -35.347 1.449 -3.090 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -36.152 -0.103 -3.208 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -37.054 0.417 -5.403 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -36.647 2.115 -5.249 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -34.986 0.904 -6.683 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -34.225 1.580 -5.256 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -34.071 -0.533 -4.170 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -35.334 -1.243 -5.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -33.151 -2.029 -5.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -33.856 -1.128 -7.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -32.633 -0.440 -6.128 1.00 0.00 H new ATOM 790 N HIS A 48 -37.451 0.461 -0.689 1.00 0.00 N ATOM 791 CA HIS A 48 -37.956 -0.492 0.333 1.00 0.00 C ATOM 792 C HIS A 48 -39.305 -0.029 0.869 1.00 0.00 C ATOM 793 O HIS A 48 -40.099 -0.824 1.332 1.00 0.00 O ATOM 794 CB HIS A 48 -36.950 -0.545 1.497 1.00 0.00 C ATOM 795 CG HIS A 48 -37.522 -1.412 2.624 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.903 -2.624 2.493 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.731 -1.108 3.967 1.00 0.00 C ATOM 798 CE1 HIS A 48 -38.322 -3.099 3.603 1.00 0.00 C ATOM 799 NE2 HIS A 48 -38.237 -2.200 4.557 1.00 0.00 N ATOM 0 H HIS A 48 -36.625 0.996 -0.422 1.00 0.00 H new ATOM 0 HA HIS A 48 -38.073 -1.476 -0.121 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -36.001 -0.956 1.153 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.748 0.461 1.864 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -37.876 -3.145 1.617 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.523 -0.163 4.447 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -38.695 -4.103 3.738 1.00 0.00 H new ATOM 807 N MET A 49 -39.539 1.253 0.795 1.00 0.00 N ATOM 808 CA MET A 49 -40.829 1.789 1.294 1.00 0.00 C ATOM 809 C MET A 49 -41.897 1.717 0.209 1.00 0.00 C ATOM 810 O MET A 49 -43.066 1.544 0.494 1.00 0.00 O ATOM 811 CB MET A 49 -40.622 3.260 1.685 1.00 0.00 C ATOM 812 CG MET A 49 -39.918 3.324 3.041 1.00 0.00 C ATOM 813 SD MET A 49 -40.821 2.689 4.476 1.00 0.00 S ATOM 814 CE MET A 49 -39.448 2.749 5.653 1.00 0.00 C ATOM 0 H MET A 49 -38.895 1.945 0.413 1.00 0.00 H new ATOM 0 HA MET A 49 -41.156 1.197 2.149 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.026 3.770 0.928 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.582 3.774 1.735 1.00 0.00 H new ATOM 0 HG2 MET A 49 -38.981 2.773 2.961 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.660 4.364 3.238 1.00 0.00 H new ATOM 0 HE1 MET A 49 -39.343 1.779 6.139 1.00 0.00 H new ATOM 0 HE2 MET A 49 -38.526 2.992 5.125 1.00 0.00 H new ATOM 0 HE3 MET A 49 -39.647 3.512 6.405 1.00 0.00 H new ATOM 824 N LYS A 50 -41.477 1.849 -1.020 1.00 0.00 N ATOM 825 CA LYS A 50 -42.453 1.791 -2.137 1.00 0.00 C ATOM 826 C LYS A 50 -43.289 0.520 -2.055 1.00 0.00 C ATOM 827 O LYS A 50 -44.490 0.574 -1.881 1.00 0.00 O ATOM 828 CB LYS A 50 -41.672 1.785 -3.460 1.00 0.00 C ATOM 829 CG LYS A 50 -42.656 1.640 -4.624 1.00 0.00 C ATOM 830 CD LYS A 50 -41.926 1.940 -5.936 1.00 0.00 C ATOM 831 CE LYS A 50 -42.207 3.385 -6.348 1.00 0.00 C ATOM 832 NZ LYS A 50 -43.564 3.500 -6.951 1.00 0.00 N ATOM 0 H LYS A 50 -40.505 1.994 -1.295 1.00 0.00 H new ATOM 0 HA LYS A 50 -43.118 2.652 -2.078 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -41.101 2.708 -3.563 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -40.955 0.964 -3.469 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -43.068 0.631 -4.645 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -43.495 2.324 -4.495 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -40.854 1.786 -5.813 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -42.259 1.255 -6.716 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -42.132 4.038 -5.479 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -41.455 3.718 -7.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -43.676 4.442 -7.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -43.681 2.772 -7.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -44.284 3.367 -6.213 1.00 0.00 H new ATOM 846 N SER A 51 -42.637 -0.604 -2.182 1.00 0.00 N ATOM 847 CA SER A 51 -43.377 -1.888 -2.114 1.00 0.00 C ATOM 848 C SER A 51 -44.370 -1.877 -0.958 1.00 0.00 C ATOM 849 O SER A 51 -44.292 -1.041 -0.078 1.00 0.00 O ATOM 850 CB SER A 51 -42.365 -3.018 -1.884 1.00 0.00 C ATOM 851 OG SER A 51 -43.086 -4.200 -2.202 1.00 0.00 O ATOM 0 H SER A 51 -41.631 -0.685 -2.329 1.00 0.00 H new ATOM 0 HA SER A 51 -43.924 -2.035 -3.045 1.00 0.00 H new ATOM 0 HB2 SER A 51 -41.488 -2.903 -2.521 1.00 0.00 H new ATOM 0 HB3 SER A 51 -42.011 -3.032 -0.853 1.00 0.00 H new ATOM 0 HG SER A 51 -42.505 -4.980 -2.082 1.00 0.00 H new ATOM 857 N LYS A 52 -45.286 -2.804 -0.980 1.00 0.00 N ATOM 858 CA LYS A 52 -46.289 -2.858 0.111 1.00 0.00 C ATOM 859 C LYS A 52 -45.670 -3.416 1.388 1.00 0.00 C ATOM 860 O LYS A 52 -46.304 -4.147 2.122 1.00 0.00 O ATOM 861 CB LYS A 52 -47.433 -3.782 -0.328 1.00 0.00 C ATOM 862 CG LYS A 52 -48.755 -3.229 0.204 1.00 0.00 C ATOM 863 CD LYS A 52 -49.892 -4.168 -0.201 1.00 0.00 C ATOM 864 CE LYS A 52 -51.215 -3.613 0.331 1.00 0.00 C ATOM 865 NZ LYS A 52 -52.359 -4.150 -0.458 1.00 0.00 N ATOM 0 H LYS A 52 -45.381 -3.519 -1.701 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.653 -1.850 0.310 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -47.465 -3.851 -1.415 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -47.268 -4.791 0.050 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -48.714 -3.136 1.289 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -48.932 -2.230 -0.195 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -49.933 -4.262 -1.286 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -49.715 -5.166 0.199 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -51.332 -3.880 1.381 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -51.208 -2.524 0.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -53.250 -3.764 -0.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -52.253 -3.874 -1.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -52.374 -5.187 -0.386 1.00 0.00 H new ATOM 879 N ALA A 53 -44.437 -3.059 1.629 1.00 0.00 N ATOM 880 CA ALA A 53 -43.760 -3.558 2.851 1.00 0.00 C ATOM 881 C ALA A 53 -44.579 -3.234 4.094 1.00 0.00 C ATOM 882 O ALA A 53 -45.585 -3.862 4.360 1.00 0.00 O ATOM 883 CB ALA A 53 -42.395 -2.865 2.965 1.00 0.00 C ATOM 0 H ALA A 53 -43.876 -2.448 1.035 1.00 0.00 H new ATOM 0 HA ALA A 53 -43.647 -4.640 2.779 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -41.881 -3.219 3.859 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -41.795 -3.097 2.085 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.539 -1.787 3.032 1.00 0.00 H new ATOM 889 N HIS A 54 -44.132 -2.259 4.838 1.00 0.00 N ATOM 890 CA HIS A 54 -44.872 -1.885 6.060 1.00 0.00 C ATOM 891 C HIS A 54 -44.699 -0.407 6.383 1.00 0.00 C ATOM 892 O HIS A 54 -43.803 -0.032 7.107 1.00 0.00 O ATOM 893 CB HIS A 54 -44.323 -2.712 7.223 1.00 0.00 C ATOM 894 CG HIS A 54 -42.847 -3.046 6.975 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.381 -4.230 6.858 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.736 -2.207 6.868 1.00 0.00 C ATOM 897 CE1 HIS A 54 -41.116 -4.212 6.696 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.662 -2.986 6.692 1.00 0.00 N ATOM 0 H HIS A 54 -43.292 -1.713 4.648 1.00 0.00 H new ATOM 0 HA HIS A 54 -45.933 -2.077 5.902 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.428 -2.158 8.156 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.900 -3.631 7.331 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -42.946 -5.078 6.890 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.742 -1.128 6.918 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.502 -5.092 6.578 1.00 0.00 H new ATOM 906 N SER A 55 -45.570 0.402 5.833 1.00 0.00 N ATOM 907 CA SER A 55 -45.489 1.868 6.086 1.00 0.00 C ATOM 908 C SER A 55 -46.816 2.389 6.625 1.00 0.00 C ATOM 909 O SER A 55 -47.098 3.569 6.556 1.00 0.00 O ATOM 910 CB SER A 55 -45.185 2.573 4.757 1.00 0.00 C ATOM 911 OG SER A 55 -43.798 2.347 4.554 1.00 0.00 O ATOM 0 H SER A 55 -46.331 0.108 5.221 1.00 0.00 H new ATOM 0 HA SER A 55 -44.707 2.065 6.820 1.00 0.00 H new ATOM 0 HB2 SER A 55 -45.780 2.160 3.942 1.00 0.00 H new ATOM 0 HB3 SER A 55 -45.412 3.638 4.810 1.00 0.00 H new ATOM 0 HG SER A 55 -43.294 3.143 4.824 1.00 0.00 H new