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 33 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 41 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 44 ASN : amide:sc= 0 X(o=0,f=-0.027) USER MOD Set 3.1: A 32 CYS SG : rot 139:sc= -0.932! USER MOD Set 3.2: A 35 CYS SG : rot 52:sc= 0.198 USER MOD Set 3.3: A 48 HIS : no HE2:sc= 0.0324 X(o=-2.1,f=-2.4) USER MOD Set 3.4: A 54 HIS : no HE2:sc= -1.41 K(o=-2.1,f=-6) USER MOD Set 4.1: A 4 CYS SG : rot 120:sc= 0.681 USER MOD Set 4.2: A 7 CYS SG : rot 68:sc= 0.23 USER MOD Set 4.3: A 20 HIS : no HD1:sc= -4.53! C(o=-3.4!,f=-6!) USER MOD Set 4.4: A 24 HIS : no HE2:sc= 0.204 K(o=-3.4,f=-6.1) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 141:sc= -0.284 (180deg=-1.3!) USER MOD Single : A 13 LYS NZ :NH3+ -154:sc= -0.236 (180deg=-1.46!) USER MOD Single : A 15 SER OG : rot 180:sc= -0.47 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 67:sc= 0.298 USER MOD Single : A 25 THR OG1 : rot -95:sc= 0.243 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 HIS : no HD1:sc= -1.92 K(o=-1.9,f=-2.7!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN :FLIP amide:sc= -1.12 F(o=-3.4!,f=-1.1) USER MOD Single : A 38 SER OG : rot 179:sc= -3.08! USER MOD Single : A 40 LYS NZ :NH3+ 156:sc= 0 (180deg=-0.541) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 86:sc= 0.189 USER MOD Single : A 47 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.137) USER MOD Single : A 50 LYS NZ :NH3+ -128:sc= -0.295 (180deg=-1.23!) USER MOD Single : A 51 SER OG : rot 180:sc= -0.118 USER MOD Single : A 52 LYS NZ :NH3+ -118:sc= -1.46 (180deg=-3.39!) USER MOD Single : A 55 SER OG : rot -158:sc= 0.697 USER MOD ----------------------------------------------------------------- ATOM 25 N TYR A 2 -14.578 -4.250 -10.759 1.00 0.00 N ATOM 26 CA TYR A 2 -15.440 -3.487 -9.818 1.00 0.00 C ATOM 27 C TYR A 2 -16.849 -4.072 -9.758 1.00 0.00 C ATOM 28 O TYR A 2 -17.826 -3.347 -9.839 1.00 0.00 O ATOM 29 CB TYR A 2 -15.536 -2.041 -10.312 1.00 0.00 C ATOM 30 CG TYR A 2 -14.136 -1.426 -10.376 1.00 0.00 C ATOM 31 CD1 TYR A 2 -13.527 -0.952 -9.232 1.00 0.00 C ATOM 32 CD2 TYR A 2 -13.468 -1.326 -11.580 1.00 0.00 C ATOM 33 CE1 TYR A 2 -12.270 -0.385 -9.292 1.00 0.00 C ATOM 34 CE2 TYR A 2 -12.210 -0.760 -11.639 1.00 0.00 C ATOM 35 CZ TYR A 2 -11.602 -0.285 -10.495 1.00 0.00 C ATOM 36 OH TYR A 2 -10.345 0.283 -10.554 1.00 0.00 O ATOM 0 HA TYR A 2 -14.999 -3.539 -8.823 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -16.002 -2.013 -11.297 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -16.170 -1.459 -9.643 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -14.037 -1.025 -8.283 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -13.933 -1.693 -12.483 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -11.805 -0.016 -8.389 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -11.698 -0.689 -12.587 1.00 0.00 H new ATOM 0 HH TYR A 2 -10.023 0.270 -11.480 1.00 0.00 H new ATOM 46 N ILE A 3 -16.925 -5.374 -9.621 1.00 0.00 N ATOM 47 CA ILE A 3 -18.257 -6.042 -9.551 1.00 0.00 C ATOM 48 C ILE A 3 -18.475 -6.638 -8.164 1.00 0.00 C ATOM 49 O ILE A 3 -17.881 -7.642 -7.826 1.00 0.00 O ATOM 50 CB ILE A 3 -18.281 -7.175 -10.581 1.00 0.00 C ATOM 51 CG1 ILE A 3 -18.230 -6.593 -11.987 1.00 0.00 C ATOM 52 CG2 ILE A 3 -19.597 -7.957 -10.427 1.00 0.00 C ATOM 53 CD1 ILE A 3 -17.361 -7.488 -12.872 1.00 0.00 C ATOM 0 H ILE A 3 -16.122 -6.000 -9.555 1.00 0.00 H new ATOM 0 HA ILE A 3 -19.041 -5.313 -9.754 1.00 0.00 H new ATOM 0 HB ILE A 3 -17.423 -7.828 -10.421 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -19.236 -6.520 -12.400 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -17.823 -5.582 -11.960 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -19.626 -8.767 -11.156 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -19.658 -8.371 -9.421 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -20.440 -7.287 -10.595 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -17.322 -7.075 -13.880 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -16.353 -7.538 -12.461 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -17.788 -8.490 -12.907 1.00 0.00 H new ATOM 65 N CYS A 4 -19.322 -6.018 -7.376 1.00 0.00 N ATOM 66 CA CYS A 4 -19.555 -6.572 -6.021 1.00 0.00 C ATOM 67 C CYS A 4 -19.882 -8.052 -6.095 1.00 0.00 C ATOM 68 O CYS A 4 -20.866 -8.447 -6.688 1.00 0.00 O ATOM 69 CB CYS A 4 -20.727 -5.853 -5.350 1.00 0.00 C ATOM 70 SG CYS A 4 -21.401 -6.642 -3.872 1.00 0.00 S ATOM 0 H CYS A 4 -19.846 -5.175 -7.611 1.00 0.00 H new ATOM 0 HA CYS A 4 -18.644 -6.426 -5.441 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -20.405 -4.846 -5.085 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -21.530 -5.750 -6.080 1.00 0.00 H new ATOM 0 HG CYS A 4 -21.291 -5.833 -2.860 1.00 0.00 H new ATOM 75 N GLU A 5 -19.058 -8.839 -5.480 1.00 0.00 N ATOM 76 CA GLU A 5 -19.285 -10.302 -5.493 1.00 0.00 C ATOM 77 C GLU A 5 -20.595 -10.679 -4.803 1.00 0.00 C ATOM 78 O GLU A 5 -21.088 -11.778 -4.974 1.00 0.00 O ATOM 79 CB GLU A 5 -18.127 -10.975 -4.742 1.00 0.00 C ATOM 80 CG GLU A 5 -16.859 -10.886 -5.592 1.00 0.00 C ATOM 81 CD GLU A 5 -16.681 -12.188 -6.374 1.00 0.00 C ATOM 82 OE1 GLU A 5 -16.106 -13.094 -5.792 1.00 0.00 O ATOM 83 OE2 GLU A 5 -17.129 -12.204 -7.508 1.00 0.00 O ATOM 0 H GLU A 5 -18.232 -8.532 -4.966 1.00 0.00 H new ATOM 0 HA GLU A 5 -19.340 -10.633 -6.530 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -17.969 -10.488 -3.780 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -18.369 -12.018 -4.535 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -16.927 -10.042 -6.279 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -15.992 -10.710 -4.955 1.00 0.00 H new ATOM 90 N GLU A 6 -21.139 -9.770 -4.037 1.00 0.00 N ATOM 91 CA GLU A 6 -22.407 -10.077 -3.342 1.00 0.00 C ATOM 92 C GLU A 6 -23.619 -9.668 -4.176 1.00 0.00 C ATOM 93 O GLU A 6 -24.348 -10.506 -4.666 1.00 0.00 O ATOM 94 CB GLU A 6 -22.433 -9.305 -2.012 1.00 0.00 C ATOM 95 CG GLU A 6 -23.459 -9.953 -1.079 1.00 0.00 C ATOM 96 CD GLU A 6 -23.437 -9.238 0.274 1.00 0.00 C ATOM 97 OE1 GLU A 6 -22.338 -8.941 0.711 1.00 0.00 O ATOM 98 OE2 GLU A 6 -24.521 -9.030 0.794 1.00 0.00 O ATOM 0 H GLU A 6 -20.759 -8.839 -3.868 1.00 0.00 H new ATOM 0 HA GLU A 6 -22.459 -11.153 -3.175 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -21.445 -9.316 -1.551 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -22.691 -8.261 -2.188 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -24.455 -9.894 -1.518 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -23.231 -11.011 -0.948 1.00 0.00 H new ATOM 105 N CYS A 7 -23.813 -8.385 -4.323 1.00 0.00 N ATOM 106 CA CYS A 7 -24.974 -7.914 -5.123 1.00 0.00 C ATOM 107 C CYS A 7 -24.723 -8.094 -6.610 1.00 0.00 C ATOM 108 O CYS A 7 -25.570 -8.586 -7.331 1.00 0.00 O ATOM 109 CB CYS A 7 -25.185 -6.417 -4.866 1.00 0.00 C ATOM 110 SG CYS A 7 -25.034 -5.824 -3.183 1.00 0.00 S ATOM 0 H CYS A 7 -23.224 -7.652 -3.928 1.00 0.00 H new ATOM 0 HA CYS A 7 -25.846 -8.497 -4.828 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -24.469 -5.869 -5.479 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -26.180 -6.153 -5.225 1.00 0.00 H new ATOM 0 HG CYS A 7 -23.795 -5.915 -2.800 1.00 0.00 H new ATOM 115 N GLY A 8 -23.555 -7.689 -7.041 1.00 0.00 N ATOM 116 CA GLY A 8 -23.212 -7.820 -8.483 1.00 0.00 C ATOM 117 C GLY A 8 -23.245 -6.444 -9.150 1.00 0.00 C ATOM 118 O GLY A 8 -23.274 -6.339 -10.361 1.00 0.00 O ATOM 0 H GLY A 8 -22.829 -7.275 -6.456 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -22.222 -8.264 -8.592 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -23.917 -8.490 -8.975 1.00 0.00 H new ATOM 122 N ILE A 9 -23.240 -5.408 -8.343 1.00 0.00 N ATOM 123 CA ILE A 9 -23.270 -4.046 -8.920 1.00 0.00 C ATOM 124 C ILE A 9 -22.054 -3.820 -9.812 1.00 0.00 C ATOM 125 O ILE A 9 -20.936 -4.044 -9.401 1.00 0.00 O ATOM 126 CB ILE A 9 -23.274 -3.016 -7.775 1.00 0.00 C ATOM 127 CG1 ILE A 9 -23.834 -1.688 -8.284 1.00 0.00 C ATOM 128 CG2 ILE A 9 -21.828 -2.786 -7.281 1.00 0.00 C ATOM 129 CD1 ILE A 9 -23.961 -0.704 -7.116 1.00 0.00 C ATOM 0 H ILE A 9 -23.217 -5.455 -7.324 1.00 0.00 H new ATOM 0 HA ILE A 9 -24.169 -3.932 -9.525 1.00 0.00 H new ATOM 0 HB ILE A 9 -23.891 -3.392 -6.959 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -23.179 -1.275 -9.051 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -24.808 -1.846 -8.748 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -21.832 -2.057 -6.471 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -21.413 -3.727 -6.920 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -21.218 -2.412 -8.103 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -24.360 0.243 -7.480 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -24.634 -1.117 -6.364 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -22.979 -0.537 -6.672 1.00 0.00 H new ATOM 141 N ARG A 10 -22.295 -3.384 -11.019 1.00 0.00 N ATOM 142 CA ARG A 10 -21.160 -3.141 -11.952 1.00 0.00 C ATOM 143 C ARG A 10 -20.863 -1.651 -12.083 1.00 0.00 C ATOM 144 O ARG A 10 -21.573 -0.936 -12.763 1.00 0.00 O ATOM 145 CB ARG A 10 -21.547 -3.690 -13.332 1.00 0.00 C ATOM 146 CG ARG A 10 -20.285 -3.850 -14.186 1.00 0.00 C ATOM 147 CD ARG A 10 -20.644 -4.590 -15.473 1.00 0.00 C ATOM 148 NE ARG A 10 -21.503 -3.710 -16.315 1.00 0.00 N ATOM 149 CZ ARG A 10 -22.125 -4.215 -17.344 1.00 0.00 C ATOM 150 NH1 ARG A 10 -22.635 -5.413 -17.246 1.00 0.00 N ATOM 151 NH2 ARG A 10 -22.214 -3.508 -18.436 1.00 0.00 N ATOM 0 H ARG A 10 -23.222 -3.187 -11.396 1.00 0.00 H new ATOM 0 HA ARG A 10 -20.270 -3.636 -11.563 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -22.052 -4.650 -13.226 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -22.248 -3.014 -13.822 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -19.862 -2.873 -14.419 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -19.525 -4.403 -13.634 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -19.739 -4.863 -16.015 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -21.168 -5.517 -15.241 1.00 0.00 H new ATOM 0 HE ARG A 10 -21.604 -2.721 -16.088 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -22.543 -5.937 -16.376 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -23.125 -5.825 -18.040 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -21.801 -2.576 -18.475 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -22.697 -3.887 -19.251 1.00 0.00 H new ATOM 178 N LYS A 12 -18.150 0.958 -13.375 1.00 0.00 N ATOM 179 CA LYS A 12 -16.906 1.166 -14.146 1.00 0.00 C ATOM 180 C LYS A 12 -15.956 2.143 -13.453 1.00 0.00 C ATOM 181 O LYS A 12 -14.989 2.579 -14.048 1.00 0.00 O ATOM 182 CB LYS A 12 -17.286 1.741 -15.518 1.00 0.00 C ATOM 183 CG LYS A 12 -18.339 0.837 -16.167 1.00 0.00 C ATOM 184 CD LYS A 12 -18.749 1.432 -17.514 1.00 0.00 C ATOM 185 CE LYS A 12 -20.028 0.744 -17.995 1.00 0.00 C ATOM 186 NZ LYS A 12 -21.120 0.912 -16.993 1.00 0.00 N ATOM 0 HA LYS A 12 -16.393 0.208 -14.235 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -17.676 2.753 -15.407 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -16.404 1.808 -16.155 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -17.938 -0.167 -16.306 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -19.209 0.746 -15.516 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -18.913 2.505 -17.417 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -17.951 1.296 -18.244 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -20.337 1.165 -18.952 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -19.838 -0.317 -18.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -22.021 1.075 -17.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -21.193 0.053 -16.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -20.908 1.726 -16.382 1.00 0.00 H new ATOM 200 N LYS A 13 -16.245 2.476 -12.215 1.00 0.00 N ATOM 201 CA LYS A 13 -15.350 3.427 -11.492 1.00 0.00 C ATOM 202 C LYS A 13 -15.178 3.020 -10.003 1.00 0.00 C ATOM 203 O LYS A 13 -16.060 2.413 -9.429 1.00 0.00 O ATOM 204 CB LYS A 13 -16.006 4.814 -11.547 1.00 0.00 C ATOM 205 CG LYS A 13 -15.730 5.449 -12.914 1.00 0.00 C ATOM 206 CD LYS A 13 -16.343 6.852 -12.948 1.00 0.00 C ATOM 207 CE LYS A 13 -17.012 7.078 -14.307 1.00 0.00 C ATOM 208 NZ LYS A 13 -16.160 6.539 -15.405 1.00 0.00 N ATOM 0 H LYS A 13 -17.048 2.136 -11.685 1.00 0.00 H new ATOM 0 HA LYS A 13 -14.367 3.422 -11.963 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -17.080 4.728 -11.383 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -15.612 5.447 -10.752 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -14.656 5.503 -13.093 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -16.155 4.834 -13.707 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -17.074 6.962 -12.147 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -15.571 7.603 -12.780 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -17.988 6.592 -14.324 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -17.184 8.143 -14.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -16.364 7.052 -16.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -15.157 6.660 -15.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -16.364 5.528 -15.538 1.00 0.00 H new ATOM 222 N PRO A 14 -14.032 3.367 -9.398 1.00 0.00 N ATOM 223 CA PRO A 14 -13.776 3.030 -7.988 1.00 0.00 C ATOM 224 C PRO A 14 -14.739 3.753 -7.055 1.00 0.00 C ATOM 225 O PRO A 14 -15.587 3.134 -6.450 1.00 0.00 O ATOM 226 CB PRO A 14 -12.344 3.534 -7.714 1.00 0.00 C ATOM 227 CG PRO A 14 -11.897 4.354 -8.955 1.00 0.00 C ATOM 228 CD PRO A 14 -12.928 4.098 -10.063 1.00 0.00 C ATOM 0 HA PRO A 14 -13.903 1.961 -7.814 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -12.319 4.152 -6.816 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -11.668 2.696 -7.543 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -11.845 5.416 -8.716 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -10.901 4.051 -9.278 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -13.280 5.033 -10.498 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -12.498 3.511 -10.874 1.00 0.00 H new ATOM 236 N SER A 15 -14.569 5.054 -6.952 1.00 0.00 N ATOM 237 CA SER A 15 -15.455 5.864 -6.064 1.00 0.00 C ATOM 238 C SER A 15 -16.856 5.269 -5.986 1.00 0.00 C ATOM 239 O SER A 15 -17.439 5.177 -4.921 1.00 0.00 O ATOM 240 CB SER A 15 -15.549 7.281 -6.647 1.00 0.00 C ATOM 241 OG SER A 15 -16.324 7.121 -7.826 1.00 0.00 O ATOM 0 H SER A 15 -13.853 5.585 -7.447 1.00 0.00 H new ATOM 0 HA SER A 15 -15.034 5.875 -5.059 1.00 0.00 H new ATOM 0 HB2 SER A 15 -16.025 7.969 -5.948 1.00 0.00 H new ATOM 0 HB3 SER A 15 -14.562 7.686 -6.871 1.00 0.00 H new ATOM 0 HG SER A 15 -16.435 7.990 -8.265 1.00 0.00 H new ATOM 247 N MET A 16 -17.365 4.865 -7.112 1.00 0.00 N ATOM 248 CA MET A 16 -18.719 4.274 -7.120 1.00 0.00 C ATOM 249 C MET A 16 -18.701 2.910 -6.428 1.00 0.00 C ATOM 250 O MET A 16 -19.540 2.625 -5.596 1.00 0.00 O ATOM 251 CB MET A 16 -19.159 4.104 -8.577 1.00 0.00 C ATOM 252 CG MET A 16 -19.669 5.445 -9.105 1.00 0.00 C ATOM 253 SD MET A 16 -21.117 6.163 -8.291 1.00 0.00 S ATOM 254 CE MET A 16 -22.060 6.537 -9.790 1.00 0.00 C ATOM 0 H MET A 16 -16.903 4.919 -8.020 1.00 0.00 H new ATOM 0 HA MET A 16 -19.412 4.925 -6.587 1.00 0.00 H new ATOM 0 HB2 MET A 16 -18.324 3.754 -9.184 1.00 0.00 H new ATOM 0 HB3 MET A 16 -19.942 3.349 -8.648 1.00 0.00 H new ATOM 0 HG2 MET A 16 -18.854 6.165 -9.039 1.00 0.00 H new ATOM 0 HG3 MET A 16 -19.902 5.324 -10.163 1.00 0.00 H new ATOM 0 HE1 MET A 16 -23.010 6.996 -9.517 1.00 0.00 H new ATOM 0 HE2 MET A 16 -21.491 7.225 -10.416 1.00 0.00 H new ATOM 0 HE3 MET A 16 -22.247 5.616 -10.341 1.00 0.00 H new ATOM 264 N LEU A 17 -17.741 2.088 -6.784 1.00 0.00 N ATOM 265 CA LEU A 17 -17.664 0.747 -6.149 1.00 0.00 C ATOM 266 C LEU A 17 -17.147 0.899 -4.720 1.00 0.00 C ATOM 267 O LEU A 17 -17.812 0.525 -3.778 1.00 0.00 O ATOM 268 CB LEU A 17 -16.676 -0.128 -6.955 1.00 0.00 C ATOM 269 CG LEU A 17 -16.894 -1.650 -6.672 1.00 0.00 C ATOM 270 CD1 LEU A 17 -16.816 -1.936 -5.166 1.00 0.00 C ATOM 271 CD2 LEU A 17 -18.261 -2.123 -7.212 1.00 0.00 C ATOM 0 H LEU A 17 -17.020 2.290 -7.477 1.00 0.00 H new ATOM 0 HA LEU A 17 -18.650 0.282 -6.135 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -16.802 0.067 -8.020 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -15.653 0.148 -6.699 1.00 0.00 H new ATOM 0 HG LEU A 17 -16.103 -2.197 -7.185 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -16.970 -3.000 -4.989 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -15.835 -1.644 -4.791 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -17.587 -1.367 -4.647 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -18.387 -3.185 -7.002 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -19.058 -1.560 -6.727 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -18.304 -1.958 -8.289 1.00 0.00 H new ATOM 283 N LYS A 18 -15.957 1.453 -4.596 1.00 0.00 N ATOM 284 CA LYS A 18 -15.364 1.646 -3.243 1.00 0.00 C ATOM 285 C LYS A 18 -16.439 2.011 -2.225 1.00 0.00 C ATOM 286 O LYS A 18 -16.478 1.477 -1.138 1.00 0.00 O ATOM 287 CB LYS A 18 -14.336 2.791 -3.314 1.00 0.00 C ATOM 288 CG LYS A 18 -13.147 2.360 -4.192 1.00 0.00 C ATOM 289 CD LYS A 18 -11.883 3.122 -3.769 1.00 0.00 C ATOM 290 CE LYS A 18 -12.065 4.622 -4.041 1.00 0.00 C ATOM 291 NZ LYS A 18 -12.178 5.375 -2.759 1.00 0.00 N ATOM 0 H LYS A 18 -15.381 1.775 -5.373 1.00 0.00 H new ATOM 0 HA LYS A 18 -14.889 0.716 -2.931 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -14.801 3.686 -3.727 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -13.989 3.045 -2.312 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.984 1.286 -4.097 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.368 2.558 -5.241 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.685 2.956 -2.710 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.020 2.746 -4.318 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.220 4.998 -4.617 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.959 4.783 -4.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -12.301 6.388 -2.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.999 5.027 -2.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.314 5.236 -2.197 1.00 0.00 H new ATOM 305 N LYS A 19 -17.294 2.920 -2.588 1.00 0.00 N ATOM 306 CA LYS A 19 -18.354 3.309 -1.647 1.00 0.00 C ATOM 307 C LYS A 19 -19.353 2.168 -1.495 1.00 0.00 C ATOM 308 O LYS A 19 -19.795 1.854 -0.403 1.00 0.00 O ATOM 309 CB LYS A 19 -19.091 4.537 -2.211 1.00 0.00 C ATOM 310 CG LYS A 19 -18.245 5.795 -1.985 1.00 0.00 C ATOM 311 CD LYS A 19 -19.101 7.027 -2.289 1.00 0.00 C ATOM 312 CE LYS A 19 -18.191 8.234 -2.518 1.00 0.00 C ATOM 313 NZ LYS A 19 -18.038 8.499 -3.976 1.00 0.00 N ATOM 0 H LYS A 19 -17.300 3.402 -3.487 1.00 0.00 H new ATOM 0 HA LYS A 19 -17.912 3.539 -0.677 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -19.282 4.402 -3.276 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -20.060 4.647 -1.725 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -17.887 5.829 -0.956 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -17.365 5.779 -2.628 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -19.715 6.848 -3.172 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -19.782 7.223 -1.461 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -18.609 9.111 -2.024 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -17.214 8.051 -2.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -17.417 9.322 -4.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -17.619 7.667 -4.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -18.971 8.694 -4.393 1.00 0.00 H new ATOM 327 N HIS A 20 -19.669 1.546 -2.600 1.00 0.00 N ATOM 328 CA HIS A 20 -20.632 0.427 -2.553 1.00 0.00 C ATOM 329 C HIS A 20 -20.128 -0.685 -1.648 1.00 0.00 C ATOM 330 O HIS A 20 -20.824 -1.119 -0.754 1.00 0.00 O ATOM 331 CB HIS A 20 -20.796 -0.144 -3.968 1.00 0.00 C ATOM 332 CG HIS A 20 -21.713 -1.346 -3.908 1.00 0.00 C ATOM 333 ND1 HIS A 20 -22.896 -1.407 -4.382 1.00 0.00 N ATOM 334 CD2 HIS A 20 -21.483 -2.575 -3.335 1.00 0.00 C ATOM 335 CE1 HIS A 20 -23.417 -2.550 -4.154 1.00 0.00 C ATOM 336 NE2 HIS A 20 -22.577 -3.314 -3.496 1.00 0.00 N ATOM 0 H HIS A 20 -19.300 1.769 -3.524 1.00 0.00 H new ATOM 0 HA HIS A 20 -21.580 0.801 -2.166 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -21.210 0.613 -4.634 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -19.826 -0.430 -4.374 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -20.574 -2.885 -2.841 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -24.410 -2.847 -4.460 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -22.730 -4.270 -3.176 1.00 0.00 H new ATOM 344 N ILE A 21 -18.925 -1.136 -1.893 1.00 0.00 N ATOM 345 CA ILE A 21 -18.390 -2.223 -1.038 1.00 0.00 C ATOM 346 C ILE A 21 -18.432 -1.803 0.429 1.00 0.00 C ATOM 347 O ILE A 21 -18.600 -2.625 1.310 1.00 0.00 O ATOM 348 CB ILE A 21 -16.938 -2.552 -1.466 1.00 0.00 C ATOM 349 CG1 ILE A 21 -16.640 -4.033 -1.210 1.00 0.00 C ATOM 350 CG2 ILE A 21 -15.945 -1.731 -0.623 1.00 0.00 C ATOM 351 CD1 ILE A 21 -17.491 -4.911 -2.140 1.00 0.00 C ATOM 0 H ILE A 21 -18.306 -0.804 -2.632 1.00 0.00 H new ATOM 0 HA ILE A 21 -19.005 -3.115 -1.159 1.00 0.00 H new ATOM 0 HB ILE A 21 -16.833 -2.316 -2.525 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -15.581 -4.233 -1.376 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -16.852 -4.280 -0.170 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -14.926 -1.967 -0.929 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -16.132 -0.668 -0.774 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -16.073 -1.976 0.431 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -17.272 -5.962 -1.950 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -18.548 -4.721 -1.953 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -17.258 -4.674 -3.178 1.00 0.00 H new ATOM 363 N ARG A 22 -18.301 -0.521 0.667 1.00 0.00 N ATOM 364 CA ARG A 22 -18.333 -0.038 2.069 1.00 0.00 C ATOM 365 C ARG A 22 -19.759 -0.019 2.589 1.00 0.00 C ATOM 366 O ARG A 22 -19.984 0.066 3.769 1.00 0.00 O ATOM 367 CB ARG A 22 -17.769 1.388 2.107 1.00 0.00 C ATOM 368 CG ARG A 22 -16.241 1.323 2.081 1.00 0.00 C ATOM 369 CD ARG A 22 -15.679 2.746 2.094 1.00 0.00 C ATOM 370 NE ARG A 22 -16.013 3.386 3.397 1.00 0.00 N ATOM 371 CZ ARG A 22 -15.883 4.678 3.526 1.00 0.00 C ATOM 372 NH1 ARG A 22 -16.803 5.457 3.028 1.00 0.00 N ATOM 373 NH2 ARG A 22 -14.837 5.147 4.150 1.00 0.00 N ATOM 0 H ARG A 22 -18.175 0.199 -0.044 1.00 0.00 H new ATOM 0 HA ARG A 22 -17.738 -0.704 2.694 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -18.136 1.960 1.255 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -18.108 1.903 3.006 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.874 0.766 2.943 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -15.902 0.793 1.191 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -14.599 2.726 1.950 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -16.099 3.325 1.271 1.00 0.00 H new ATOM 0 HE ARG A 22 -16.340 2.820 4.180 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -17.607 5.054 2.547 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -16.718 6.469 3.119 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -14.138 4.507 4.527 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -14.718 6.154 4.261 1.00 0.00 H new ATOM 387 N THR A 23 -20.704 -0.089 1.697 1.00 0.00 N ATOM 388 CA THR A 23 -22.115 -0.076 2.150 1.00 0.00 C ATOM 389 C THR A 23 -22.493 -1.409 2.796 1.00 0.00 C ATOM 390 O THR A 23 -23.549 -1.536 3.383 1.00 0.00 O ATOM 391 CB THR A 23 -23.021 0.162 0.937 1.00 0.00 C ATOM 392 OG1 THR A 23 -22.629 1.418 0.417 1.00 0.00 O ATOM 393 CG2 THR A 23 -24.481 0.363 1.372 1.00 0.00 C ATOM 0 H THR A 23 -20.562 -0.154 0.689 1.00 0.00 H new ATOM 0 HA THR A 23 -22.239 0.717 2.887 1.00 0.00 H new ATOM 0 HB THR A 23 -22.941 -0.679 0.248 1.00 0.00 H new ATOM 0 HG1 THR A 23 -21.722 1.352 0.052 1.00 0.00 H new ATOM 0 HG21 THR A 23 -25.103 0.530 0.493 1.00 0.00 H new ATOM 0 HG22 THR A 23 -24.829 -0.525 1.899 1.00 0.00 H new ATOM 0 HG23 THR A 23 -24.548 1.227 2.033 1.00 0.00 H new ATOM 401 N HIS A 24 -21.622 -2.383 2.679 1.00 0.00 N ATOM 402 CA HIS A 24 -21.931 -3.708 3.288 1.00 0.00 C ATOM 403 C HIS A 24 -21.406 -3.774 4.719 1.00 0.00 C ATOM 404 O HIS A 24 -21.412 -4.822 5.334 1.00 0.00 O ATOM 405 CB HIS A 24 -21.235 -4.810 2.469 1.00 0.00 C ATOM 406 CG HIS A 24 -22.032 -5.106 1.196 1.00 0.00 C ATOM 407 ND1 HIS A 24 -23.150 -5.736 1.143 1.00 0.00 N ATOM 408 CD2 HIS A 24 -21.727 -4.806 -0.121 1.00 0.00 C ATOM 409 CE1 HIS A 24 -23.551 -5.848 -0.070 1.00 0.00 C ATOM 410 NE2 HIS A 24 -22.703 -5.288 -0.887 1.00 0.00 N ATOM 0 H HIS A 24 -20.726 -2.317 2.196 1.00 0.00 H new ATOM 0 HA HIS A 24 -23.012 -3.848 3.291 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -20.224 -4.496 2.209 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -21.144 -5.716 3.068 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -23.651 -6.098 1.955 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -20.852 -4.275 -0.466 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -24.464 -6.338 -0.373 1.00 0.00 H new ATOM 418 N THR A 25 -20.962 -2.651 5.225 1.00 0.00 N ATOM 419 CA THR A 25 -20.434 -2.630 6.608 1.00 0.00 C ATOM 420 C THR A 25 -21.503 -2.162 7.583 1.00 0.00 C ATOM 421 O THR A 25 -22.358 -2.924 7.990 1.00 0.00 O ATOM 422 CB THR A 25 -19.266 -1.642 6.644 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.730 -0.496 5.979 1.00 0.00 O ATOM 424 CG2 THR A 25 -18.096 -2.143 5.784 1.00 0.00 C ATOM 0 H THR A 25 -20.945 -1.756 4.737 1.00 0.00 H new ATOM 0 HA THR A 25 -20.118 -3.633 6.896 1.00 0.00 H new ATOM 0 HB THR A 25 -18.942 -1.491 7.674 1.00 0.00 H new ATOM 0 HG1 THR A 25 -19.455 -0.529 5.039 1.00 0.00 H new ATOM 0 HG21 THR A 25 -17.279 -1.423 5.826 1.00 0.00 H new ATOM 0 HG22 THR A 25 -17.752 -3.105 6.163 1.00 0.00 H new ATOM 0 HG23 THR A 25 -18.426 -2.257 4.751 1.00 0.00 H new ATOM 432 N ASP A 26 -21.430 -0.916 7.939 1.00 0.00 N ATOM 433 CA ASP A 26 -22.424 -0.361 8.885 1.00 0.00 C ATOM 434 C ASP A 26 -22.497 1.141 8.723 1.00 0.00 C ATOM 435 O ASP A 26 -22.817 1.865 9.646 1.00 0.00 O ATOM 436 CB ASP A 26 -21.986 -0.696 10.318 1.00 0.00 C ATOM 437 CG ASP A 26 -21.832 -2.212 10.458 1.00 0.00 C ATOM 438 OD1 ASP A 26 -20.733 -2.672 10.193 1.00 0.00 O ATOM 439 OD2 ASP A 26 -22.822 -2.825 10.822 1.00 0.00 O ATOM 0 H ASP A 26 -20.723 -0.257 7.614 1.00 0.00 H new ATOM 0 HA ASP A 26 -23.404 -0.793 8.683 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -21.043 -0.200 10.548 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.722 -0.326 11.032 1.00 0.00 H new ATOM 444 N VAL A 27 -22.196 1.572 7.538 1.00 0.00 N ATOM 445 CA VAL A 27 -22.224 3.022 7.239 1.00 0.00 C ATOM 446 C VAL A 27 -23.496 3.393 6.470 1.00 0.00 C ATOM 447 O VAL A 27 -23.454 4.106 5.490 1.00 0.00 O ATOM 448 CB VAL A 27 -20.985 3.330 6.385 1.00 0.00 C ATOM 449 CG1 VAL A 27 -20.991 2.441 5.140 1.00 0.00 C ATOM 450 CG2 VAL A 27 -20.996 4.803 5.968 1.00 0.00 C ATOM 0 H VAL A 27 -21.929 0.975 6.755 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.219 3.601 8.163 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.086 3.131 6.968 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -20.112 2.659 4.533 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.974 1.393 5.441 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.891 2.636 4.558 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.115 5.016 5.362 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -21.895 5.010 5.387 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -20.986 5.433 6.857 1.00 0.00 H new ATOM 460 N ARG A 28 -24.604 2.894 6.950 1.00 0.00 N ATOM 461 CA ARG A 28 -25.912 3.178 6.298 1.00 0.00 C ATOM 462 C ARG A 28 -26.860 3.891 7.293 1.00 0.00 C ATOM 463 O ARG A 28 -27.647 3.247 7.959 1.00 0.00 O ATOM 464 CB ARG A 28 -26.536 1.824 5.930 1.00 0.00 C ATOM 465 CG ARG A 28 -25.794 1.228 4.734 1.00 0.00 C ATOM 466 CD ARG A 28 -26.241 -0.224 4.541 1.00 0.00 C ATOM 467 NE ARG A 28 -26.606 -0.430 3.112 1.00 0.00 N ATOM 468 CZ ARG A 28 -27.159 -1.555 2.749 1.00 0.00 C ATOM 469 NH1 ARG A 28 -27.580 -2.377 3.670 1.00 0.00 N ATOM 470 NH2 ARG A 28 -27.272 -1.821 1.475 1.00 0.00 N ATOM 0 H ARG A 28 -24.657 2.296 7.775 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.766 3.814 5.425 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.482 1.144 6.780 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.592 1.951 5.690 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.002 1.808 3.835 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.718 1.271 4.899 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -25.441 -0.906 4.828 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -27.093 -0.445 5.183 1.00 0.00 H new ATOM 0 HE ARG A 28 -26.426 0.301 2.424 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -27.475 -2.136 4.656 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -28.015 -3.261 3.405 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -26.931 -1.154 0.783 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -27.701 -2.695 1.173 1.00 0.00 H new ATOM 484 N PRO A 29 -26.764 5.215 7.385 1.00 0.00 N ATOM 485 CA PRO A 29 -27.616 5.986 8.305 1.00 0.00 C ATOM 486 C PRO A 29 -29.107 5.941 7.935 1.00 0.00 C ATOM 487 O PRO A 29 -29.947 6.282 8.743 1.00 0.00 O ATOM 488 CB PRO A 29 -27.104 7.437 8.192 1.00 0.00 C ATOM 489 CG PRO A 29 -25.922 7.441 7.180 1.00 0.00 C ATOM 490 CD PRO A 29 -25.801 6.021 6.609 1.00 0.00 C ATOM 0 HA PRO A 29 -27.552 5.571 9.311 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -27.901 8.099 7.853 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -26.777 7.804 9.165 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -26.102 8.161 6.382 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -24.996 7.737 7.673 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.037 6.002 5.545 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -24.787 5.637 6.717 1.00 0.00 H new ATOM 498 N TYR A 30 -29.412 5.529 6.736 1.00 0.00 N ATOM 499 CA TYR A 30 -30.851 5.471 6.342 1.00 0.00 C ATOM 500 C TYR A 30 -31.488 4.148 6.774 1.00 0.00 C ATOM 501 O TYR A 30 -31.535 3.206 6.013 1.00 0.00 O ATOM 502 CB TYR A 30 -30.945 5.589 4.813 1.00 0.00 C ATOM 503 CG TYR A 30 -30.447 6.967 4.369 1.00 0.00 C ATOM 504 CD1 TYR A 30 -31.170 8.101 4.670 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.273 7.093 3.650 1.00 0.00 C ATOM 506 CE1 TYR A 30 -30.730 9.343 4.261 1.00 0.00 C ATOM 507 CE2 TYR A 30 -28.833 8.335 3.242 1.00 0.00 C ATOM 508 CZ TYR A 30 -29.558 9.469 3.543 1.00 0.00 C ATOM 509 OH TYR A 30 -29.118 10.712 3.133 1.00 0.00 O ATOM 0 H TYR A 30 -28.744 5.235 6.023 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.382 6.288 6.832 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.350 4.807 4.341 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -31.976 5.443 4.490 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -32.089 8.017 5.231 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.696 6.213 3.406 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -31.307 10.223 4.504 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -27.913 8.420 2.682 1.00 0.00 H new ATOM 0 HH TYR A 30 -28.276 10.615 2.641 1.00 0.00 H new ATOM 519 N HIS A 31 -31.981 4.109 7.988 1.00 0.00 N ATOM 520 CA HIS A 31 -32.619 2.854 8.485 1.00 0.00 C ATOM 521 C HIS A 31 -34.134 2.876 8.280 1.00 0.00 C ATOM 522 O HIS A 31 -34.767 3.904 8.422 1.00 0.00 O ATOM 523 CB HIS A 31 -32.340 2.735 9.993 1.00 0.00 C ATOM 524 CG HIS A 31 -30.844 2.913 10.256 1.00 0.00 C ATOM 525 ND1 HIS A 31 -29.998 1.988 10.244 1.00 0.00 N ATOM 526 CD2 HIS A 31 -30.130 4.057 10.561 1.00 0.00 C ATOM 527 CE1 HIS A 31 -28.834 2.423 10.507 1.00 0.00 C ATOM 528 NE2 HIS A 31 -28.822 3.736 10.724 1.00 0.00 N ATOM 0 H HIS A 31 -31.969 4.885 8.650 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.205 2.012 7.929 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.907 3.489 10.538 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.670 1.762 10.358 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -30.547 5.049 10.655 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -27.954 1.798 10.550 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -28.035 4.343 10.953 1.00 0.00 H new ATOM 536 N CYS A 32 -34.693 1.734 7.948 1.00 0.00 N ATOM 537 CA CYS A 32 -36.163 1.676 7.733 1.00 0.00 C ATOM 538 C CYS A 32 -36.900 2.032 9.021 1.00 0.00 C ATOM 539 O CYS A 32 -36.376 1.864 10.104 1.00 0.00 O ATOM 540 CB CYS A 32 -36.542 0.236 7.331 1.00 0.00 C ATOM 541 SG CYS A 32 -38.274 -0.266 7.581 1.00 0.00 S ATOM 0 H CYS A 32 -34.196 0.853 7.819 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.442 2.385 6.953 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.301 0.105 6.276 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.907 -0.450 7.891 1.00 0.00 H new ATOM 0 HG CYS A 32 -38.671 -0.974 6.566 1.00 0.00 H new ATOM 546 N THR A 33 -38.103 2.518 8.884 1.00 0.00 N ATOM 547 CA THR A 33 -38.877 2.886 10.096 1.00 0.00 C ATOM 548 C THR A 33 -39.541 1.651 10.702 1.00 0.00 C ATOM 549 O THR A 33 -40.414 1.756 11.541 1.00 0.00 O ATOM 550 CB THR A 33 -39.959 3.896 9.692 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.277 4.903 8.971 1.00 0.00 O ATOM 552 CG2 THR A 33 -40.529 4.623 10.921 1.00 0.00 C ATOM 0 H THR A 33 -38.577 2.674 7.994 1.00 0.00 H new ATOM 0 HA THR A 33 -38.205 3.318 10.838 1.00 0.00 H new ATOM 0 HB THR A 33 -40.755 3.382 9.153 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.916 5.586 8.679 1.00 0.00 H new ATOM 0 HG21 THR A 33 -41.293 5.332 10.602 1.00 0.00 H new ATOM 0 HG22 THR A 33 -40.970 3.895 11.602 1.00 0.00 H new ATOM 0 HG23 THR A 33 -39.728 5.158 11.431 1.00 0.00 H new ATOM 560 N TYR A 34 -39.105 0.499 10.263 1.00 0.00 N ATOM 561 CA TYR A 34 -39.685 -0.763 10.792 1.00 0.00 C ATOM 562 C TYR A 34 -38.599 -1.824 10.941 1.00 0.00 C ATOM 563 O TYR A 34 -38.276 -2.241 12.036 1.00 0.00 O ATOM 564 CB TYR A 34 -40.740 -1.284 9.797 1.00 0.00 C ATOM 565 CG TYR A 34 -41.817 -0.221 9.565 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.606 0.810 8.670 1.00 0.00 C ATOM 567 CD2 TYR A 34 -43.029 -0.295 10.222 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.592 1.748 8.436 1.00 0.00 C ATOM 569 CE2 TYR A 34 -44.014 0.644 9.986 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.803 1.672 9.093 1.00 0.00 C ATOM 571 OH TYR A 34 -44.786 2.610 8.859 1.00 0.00 O ATOM 0 H TYR A 34 -38.373 0.381 9.562 1.00 0.00 H new ATOM 0 HA TYR A 34 -40.134 -0.564 11.765 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.263 -1.542 8.851 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -41.196 -2.196 10.183 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.663 0.883 8.149 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -43.208 -1.094 10.926 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.414 2.548 7.733 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.958 0.572 10.506 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.573 2.403 9.405 1.00 0.00 H new ATOM 581 N CYS A 35 -38.056 -2.240 9.829 1.00 0.00 N ATOM 582 CA CYS A 35 -36.988 -3.274 9.866 1.00 0.00 C ATOM 583 C CYS A 35 -35.745 -2.758 10.567 1.00 0.00 C ATOM 584 O CYS A 35 -35.769 -1.741 11.230 1.00 0.00 O ATOM 585 CB CYS A 35 -36.578 -3.616 8.424 1.00 0.00 C ATOM 586 SG CYS A 35 -37.869 -4.067 7.259 1.00 0.00 S ATOM 0 H CYS A 35 -38.307 -1.907 8.898 1.00 0.00 H new ATOM 0 HA CYS A 35 -37.380 -4.140 10.399 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -36.047 -2.756 8.016 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.865 -4.440 8.467 1.00 0.00 H new ATOM 0 HG CYS A 35 -38.796 -3.156 7.265 1.00 0.00 H new ATOM 591 N ASN A 36 -34.679 -3.493 10.394 1.00 0.00 N ATOM 592 CA ASN A 36 -33.392 -3.111 11.015 1.00 0.00 C ATOM 593 C ASN A 36 -32.358 -2.913 9.919 1.00 0.00 C ATOM 594 O ASN A 36 -31.195 -2.678 10.182 1.00 0.00 O ATOM 595 CB ASN A 36 -32.933 -4.251 11.935 1.00 0.00 C ATOM 596 CG ASN A 36 -31.784 -3.756 12.817 1.00 0.00 C ATOM 597 OD1 ASN A 36 -31.338 -2.542 12.652 1.00 0.00 O flip ATOM 598 ND2 ASN A 36 -31.287 -4.469 13.665 1.00 0.00 N flip ATOM 0 H ASN A 36 -34.652 -4.350 9.842 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.508 -2.191 11.588 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.763 -4.590 12.555 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.609 -5.105 11.341 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -31.632 -5.420 13.798 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -30.524 -4.117 14.244 1.00 0.00 H new ATOM 605 N PHE A 37 -32.816 -3.016 8.695 1.00 0.00 N ATOM 606 CA PHE A 37 -31.900 -2.842 7.546 1.00 0.00 C ATOM 607 C PHE A 37 -31.696 -1.368 7.256 1.00 0.00 C ATOM 608 O PHE A 37 -32.399 -0.528 7.783 1.00 0.00 O ATOM 609 CB PHE A 37 -32.537 -3.503 6.316 1.00 0.00 C ATOM 610 CG PHE A 37 -31.432 -3.948 5.358 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.708 -5.099 5.607 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.143 -3.202 4.230 1.00 0.00 C ATOM 613 CE1 PHE A 37 -29.710 -5.499 4.741 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.144 -3.602 3.365 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.429 -4.750 3.621 1.00 0.00 C ATOM 0 H PHE A 37 -33.787 -3.213 8.451 1.00 0.00 H new ATOM 0 HA PHE A 37 -30.937 -3.296 7.778 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -33.139 -4.360 6.619 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.207 -2.803 5.818 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -30.925 -5.689 6.485 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -31.702 -2.301 4.024 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -29.150 -6.400 4.942 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -29.923 -3.014 2.487 1.00 0.00 H new ATOM 0 HZ PHE A 37 -28.648 -5.063 2.944 1.00 0.00 H new ATOM 625 N SER A 38 -30.743 -1.071 6.424 1.00 0.00 N ATOM 626 CA SER A 38 -30.497 0.345 6.103 1.00 0.00 C ATOM 627 C SER A 38 -29.800 0.483 4.758 1.00 0.00 C ATOM 628 O SER A 38 -29.372 -0.494 4.178 1.00 0.00 O ATOM 629 CB SER A 38 -29.603 0.929 7.198 1.00 0.00 C ATOM 630 OG SER A 38 -29.542 2.315 6.900 1.00 0.00 O ATOM 0 H SER A 38 -30.133 -1.744 5.960 1.00 0.00 H new ATOM 0 HA SER A 38 -31.448 0.876 6.049 1.00 0.00 H new ATOM 0 HB2 SER A 38 -30.022 0.753 8.189 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.612 0.476 7.186 1.00 0.00 H new ATOM 0 HG SER A 38 -28.992 2.770 7.572 1.00 0.00 H new ATOM 636 N PHE A 39 -29.707 1.699 4.288 1.00 0.00 N ATOM 637 CA PHE A 39 -29.048 1.937 2.984 1.00 0.00 C ATOM 638 C PHE A 39 -28.097 3.127 3.062 1.00 0.00 C ATOM 639 O PHE A 39 -28.219 3.970 3.923 1.00 0.00 O ATOM 640 CB PHE A 39 -30.156 2.233 1.975 1.00 0.00 C ATOM 641 CG PHE A 39 -31.301 1.251 2.229 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.180 1.461 3.278 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.447 0.117 1.448 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.181 0.550 3.544 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.450 -0.791 1.717 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.316 -0.573 2.765 1.00 0.00 C ATOM 0 H PHE A 39 -30.061 2.534 4.756 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.462 1.065 2.693 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.504 3.260 2.082 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.782 2.127 0.957 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -32.081 2.344 3.892 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -30.772 -0.058 0.623 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.860 0.720 4.366 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -32.556 -1.674 1.105 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.101 -1.285 2.974 1.00 0.00 H new ATOM 656 N LYS A 40 -27.153 3.160 2.166 1.00 0.00 N ATOM 657 CA LYS A 40 -26.179 4.280 2.165 1.00 0.00 C ATOM 658 C LYS A 40 -26.778 5.519 1.500 1.00 0.00 C ATOM 659 O LYS A 40 -26.267 6.610 1.655 1.00 0.00 O ATOM 660 CB LYS A 40 -24.939 3.808 1.374 1.00 0.00 C ATOM 661 CG LYS A 40 -23.955 4.971 1.151 1.00 0.00 C ATOM 662 CD LYS A 40 -23.551 5.566 2.502 1.00 0.00 C ATOM 663 CE LYS A 40 -22.129 6.122 2.398 1.00 0.00 C ATOM 664 NZ LYS A 40 -21.974 6.929 1.155 1.00 0.00 N ATOM 0 H LYS A 40 -27.015 2.461 1.436 1.00 0.00 H new ATOM 0 HA LYS A 40 -25.914 4.550 3.187 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.441 3.004 1.916 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.250 3.400 0.412 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -23.072 4.617 0.619 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.416 5.737 0.528 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.244 6.357 2.787 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.601 4.803 3.279 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -21.909 6.739 3.269 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -21.411 5.302 2.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -21.198 7.610 1.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -21.758 6.299 0.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -22.858 7.442 0.962 1.00 0.00 H new ATOM 678 N THR A 41 -27.861 5.327 0.783 1.00 0.00 N ATOM 679 CA THR A 41 -28.507 6.484 0.099 1.00 0.00 C ATOM 680 C THR A 41 -29.975 6.615 0.485 1.00 0.00 C ATOM 681 O THR A 41 -30.600 5.664 0.908 1.00 0.00 O ATOM 682 CB THR A 41 -28.422 6.255 -1.410 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.411 5.287 -1.699 1.00 0.00 O ATOM 684 CG2 THR A 41 -27.097 5.575 -1.785 1.00 0.00 C ATOM 0 H THR A 41 -28.319 4.426 0.645 1.00 0.00 H new ATOM 0 HA THR A 41 -27.991 7.396 0.398 1.00 0.00 H new ATOM 0 HB THR A 41 -28.527 7.205 -1.933 1.00 0.00 H new ATOM 0 HG1 THR A 41 -29.410 5.095 -2.660 1.00 0.00 H new ATOM 0 HG21 THR A 41 -27.059 5.422 -2.864 1.00 0.00 H new ATOM 0 HG22 THR A 41 -26.264 6.208 -1.479 1.00 0.00 H new ATOM 0 HG23 THR A 41 -27.026 4.612 -1.279 1.00 0.00 H new ATOM 692 N LYS A 42 -30.494 7.803 0.327 1.00 0.00 N ATOM 693 CA LYS A 42 -31.910 8.034 0.670 1.00 0.00 C ATOM 694 C LYS A 42 -32.824 7.463 -0.405 1.00 0.00 C ATOM 695 O LYS A 42 -34.008 7.291 -0.192 1.00 0.00 O ATOM 696 CB LYS A 42 -32.142 9.551 0.764 1.00 0.00 C ATOM 697 CG LYS A 42 -33.421 9.815 1.565 1.00 0.00 C ATOM 698 CD LYS A 42 -34.085 11.094 1.050 1.00 0.00 C ATOM 699 CE LYS A 42 -33.115 12.267 1.215 1.00 0.00 C ATOM 700 NZ LYS A 42 -33.833 13.564 1.061 1.00 0.00 N ATOM 0 H LYS A 42 -29.992 8.618 -0.025 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.135 7.543 1.617 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -31.291 10.032 1.246 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -32.228 9.981 -0.234 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -34.105 8.972 1.468 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -33.186 9.915 2.625 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -34.360 10.979 0.002 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -35.005 11.287 1.601 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -32.642 12.220 2.196 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -32.319 12.195 0.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -33.160 14.349 1.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -34.263 13.612 0.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -34.577 13.637 1.784 1.00 0.00 H new ATOM 714 N GLY A 43 -32.258 7.180 -1.546 1.00 0.00 N ATOM 715 CA GLY A 43 -33.083 6.616 -2.650 1.00 0.00 C ATOM 716 C GLY A 43 -33.507 5.188 -2.312 1.00 0.00 C ATOM 717 O GLY A 43 -34.668 4.922 -2.070 1.00 0.00 O ATOM 0 H GLY A 43 -31.270 7.313 -1.760 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -33.964 7.237 -2.810 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -32.515 6.624 -3.580 1.00 0.00 H new ATOM 721 N ASN A 44 -32.556 4.296 -2.300 1.00 0.00 N ATOM 722 CA ASN A 44 -32.884 2.888 -1.981 1.00 0.00 C ATOM 723 C ASN A 44 -33.800 2.813 -0.766 1.00 0.00 C ATOM 724 O ASN A 44 -34.630 1.932 -0.664 1.00 0.00 O ATOM 725 CB ASN A 44 -31.576 2.149 -1.664 1.00 0.00 C ATOM 726 CG ASN A 44 -30.880 1.769 -2.973 1.00 0.00 C ATOM 727 OD1 ASN A 44 -31.414 1.042 -3.785 1.00 0.00 O ATOM 728 ND2 ASN A 44 -29.687 2.242 -3.215 1.00 0.00 N ATOM 0 H ASN A 44 -31.573 4.484 -2.497 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.393 2.435 -2.831 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -30.924 2.782 -1.062 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -31.783 1.255 -1.076 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -29.209 2.000 -4.083 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -29.233 2.853 -2.536 1.00 0.00 H new ATOM 735 N LEU A 45 -33.632 3.744 0.133 1.00 0.00 N ATOM 736 CA LEU A 45 -34.483 3.743 1.347 1.00 0.00 C ATOM 737 C LEU A 45 -35.947 3.908 0.959 1.00 0.00 C ATOM 738 O LEU A 45 -36.792 3.133 1.362 1.00 0.00 O ATOM 739 CB LEU A 45 -34.041 4.931 2.237 1.00 0.00 C ATOM 740 CG LEU A 45 -34.956 5.077 3.490 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.309 5.737 3.116 1.00 0.00 C ATOM 742 CD2 LEU A 45 -35.199 3.695 4.127 1.00 0.00 C ATOM 0 H LEU A 45 -32.947 4.498 0.077 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.374 2.801 1.884 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.008 4.785 2.554 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -34.069 5.853 1.656 1.00 0.00 H new ATOM 0 HG LEU A 45 -34.451 5.721 4.210 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -36.929 5.827 4.008 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -36.128 6.727 2.699 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -36.823 5.121 2.378 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -35.839 3.805 5.002 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -35.684 3.041 3.403 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -34.246 3.260 4.427 1.00 0.00 H new ATOM 754 N THR A 46 -36.219 4.914 0.176 1.00 0.00 N ATOM 755 CA THR A 46 -37.619 5.148 -0.252 1.00 0.00 C ATOM 756 C THR A 46 -38.132 3.975 -1.076 1.00 0.00 C ATOM 757 O THR A 46 -39.298 3.640 -1.024 1.00 0.00 O ATOM 758 CB THR A 46 -37.651 6.410 -1.118 1.00 0.00 C ATOM 759 OG1 THR A 46 -37.140 7.441 -0.296 1.00 0.00 O ATOM 760 CG2 THR A 46 -39.095 6.833 -1.416 1.00 0.00 C ATOM 0 H THR A 46 -35.534 5.579 -0.183 1.00 0.00 H new ATOM 0 HA THR A 46 -38.251 5.260 0.629 1.00 0.00 H new ATOM 0 HB THR A 46 -37.106 6.234 -2.046 1.00 0.00 H new ATOM 0 HG1 THR A 46 -36.162 7.454 -0.358 1.00 0.00 H new ATOM 0 HG21 THR A 46 -39.091 7.732 -2.033 1.00 0.00 H new ATOM 0 HG22 THR A 46 -39.607 6.031 -1.947 1.00 0.00 H new ATOM 0 HG23 THR A 46 -39.615 7.038 -0.480 1.00 0.00 H new ATOM 768 N LYS A 47 -37.249 3.371 -1.822 1.00 0.00 N ATOM 769 CA LYS A 47 -37.666 2.217 -2.657 1.00 0.00 C ATOM 770 C LYS A 47 -38.127 1.053 -1.786 1.00 0.00 C ATOM 771 O LYS A 47 -38.997 0.296 -2.168 1.00 0.00 O ATOM 772 CB LYS A 47 -36.461 1.765 -3.493 1.00 0.00 C ATOM 773 CG LYS A 47 -36.954 1.222 -4.837 1.00 0.00 C ATOM 774 CD LYS A 47 -37.085 2.380 -5.830 1.00 0.00 C ATOM 775 CE LYS A 47 -37.861 1.902 -7.059 1.00 0.00 C ATOM 776 NZ LYS A 47 -37.106 0.830 -7.766 1.00 0.00 N ATOM 0 H LYS A 47 -36.264 3.626 -1.888 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.495 2.521 -3.296 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -35.780 2.601 -3.653 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -35.902 0.996 -2.960 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -36.257 0.476 -5.219 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -37.916 0.724 -4.711 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -37.601 3.219 -5.363 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -36.098 2.736 -6.124 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -38.839 1.528 -6.756 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -38.035 2.739 -7.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -37.557 0.635 -8.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -36.126 1.140 -7.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -37.108 -0.035 -7.188 1.00 0.00 H new ATOM 790 N HIS A 48 -37.533 0.928 -0.629 1.00 0.00 N ATOM 791 CA HIS A 48 -37.929 -0.182 0.275 1.00 0.00 C ATOM 792 C HIS A 48 -39.249 0.130 0.970 1.00 0.00 C ATOM 793 O HIS A 48 -40.035 -0.755 1.242 1.00 0.00 O ATOM 794 CB HIS A 48 -36.836 -0.359 1.340 1.00 0.00 C ATOM 795 CG HIS A 48 -37.378 -1.223 2.481 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.640 -2.470 2.393 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.683 -0.876 3.793 1.00 0.00 C ATOM 798 CE1 HIS A 48 -38.072 -2.927 3.506 1.00 0.00 C ATOM 799 NE2 HIS A 48 -38.118 -1.978 4.412 1.00 0.00 N ATOM 0 H HIS A 48 -36.798 1.541 -0.276 1.00 0.00 H new ATOM 0 HA HIS A 48 -38.051 -1.092 -0.313 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -35.956 -0.828 0.900 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.523 0.613 1.721 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -37.520 -3.027 1.547 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.586 0.106 4.232 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -38.360 -3.954 3.678 1.00 0.00 H new ATOM 807 N MET A 49 -39.469 1.388 1.247 1.00 0.00 N ATOM 808 CA MET A 49 -40.733 1.773 1.924 1.00 0.00 C ATOM 809 C MET A 49 -41.912 1.667 0.963 1.00 0.00 C ATOM 810 O MET A 49 -43.017 1.359 1.363 1.00 0.00 O ATOM 811 CB MET A 49 -40.608 3.231 2.392 1.00 0.00 C ATOM 812 CG MET A 49 -39.562 3.314 3.506 1.00 0.00 C ATOM 813 SD MET A 49 -39.406 4.891 4.381 1.00 0.00 S ATOM 814 CE MET A 49 -40.607 4.546 5.690 1.00 0.00 C ATOM 0 H MET A 49 -38.832 2.156 1.035 1.00 0.00 H new ATOM 0 HA MET A 49 -40.905 1.104 2.767 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.319 3.870 1.557 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.571 3.593 2.753 1.00 0.00 H new ATOM 0 HG2 MET A 49 -39.789 2.541 4.241 1.00 0.00 H new ATOM 0 HG3 MET A 49 -38.591 3.069 3.076 1.00 0.00 H new ATOM 0 HE1 MET A 49 -40.672 5.404 6.359 1.00 0.00 H new ATOM 0 HE2 MET A 49 -41.584 4.357 5.246 1.00 0.00 H new ATOM 0 HE3 MET A 49 -40.289 3.669 6.254 1.00 0.00 H new ATOM 824 N LYS A 50 -41.654 1.924 -0.290 1.00 0.00 N ATOM 825 CA LYS A 50 -42.746 1.843 -1.291 1.00 0.00 C ATOM 826 C LYS A 50 -43.306 0.427 -1.368 1.00 0.00 C ATOM 827 O LYS A 50 -44.503 0.235 -1.457 1.00 0.00 O ATOM 828 CB LYS A 50 -42.170 2.223 -2.664 1.00 0.00 C ATOM 829 CG LYS A 50 -43.286 2.799 -3.537 1.00 0.00 C ATOM 830 CD LYS A 50 -42.697 3.235 -4.880 1.00 0.00 C ATOM 831 CE LYS A 50 -42.263 4.700 -4.786 1.00 0.00 C ATOM 832 NZ LYS A 50 -43.438 5.574 -4.507 1.00 0.00 N ATOM 0 H LYS A 50 -40.739 2.185 -0.659 1.00 0.00 H new ATOM 0 HA LYS A 50 -43.549 2.520 -1.000 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -41.370 2.954 -2.546 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -41.733 1.347 -3.143 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -44.065 2.052 -3.693 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -43.753 3.648 -3.038 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -41.845 2.606 -5.138 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -43.436 3.112 -5.672 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -41.520 4.816 -3.997 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -41.788 5.006 -5.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -43.470 6.346 -5.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -44.311 5.013 -4.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -43.354 5.974 -3.551 1.00 0.00 H new ATOM 846 N SER A 51 -42.430 -0.539 -1.332 1.00 0.00 N ATOM 847 CA SER A 51 -42.895 -1.947 -1.402 1.00 0.00 C ATOM 848 C SER A 51 -44.094 -2.167 -0.486 1.00 0.00 C ATOM 849 O SER A 51 -44.294 -1.438 0.465 1.00 0.00 O ATOM 850 CB SER A 51 -41.747 -2.858 -0.942 1.00 0.00 C ATOM 851 OG SER A 51 -42.373 -4.109 -0.697 1.00 0.00 O ATOM 0 H SER A 51 -41.421 -0.413 -1.258 1.00 0.00 H new ATOM 0 HA SER A 51 -43.191 -2.175 -2.426 1.00 0.00 H new ATOM 0 HB2 SER A 51 -40.974 -2.942 -1.706 1.00 0.00 H new ATOM 0 HB3 SER A 51 -41.266 -2.470 -0.044 1.00 0.00 H new ATOM 0 HG SER A 51 -41.702 -4.757 -0.397 1.00 0.00 H new ATOM 857 N LYS A 52 -44.871 -3.171 -0.789 1.00 0.00 N ATOM 858 CA LYS A 52 -46.060 -3.451 0.053 1.00 0.00 C ATOM 859 C LYS A 52 -45.645 -4.034 1.399 1.00 0.00 C ATOM 860 O LYS A 52 -46.478 -4.435 2.188 1.00 0.00 O ATOM 861 CB LYS A 52 -46.941 -4.474 -0.676 1.00 0.00 C ATOM 862 CG LYS A 52 -46.120 -5.734 -0.955 1.00 0.00 C ATOM 863 CD LYS A 52 -46.938 -6.687 -1.831 1.00 0.00 C ATOM 864 CE LYS A 52 -48.220 -7.082 -1.092 1.00 0.00 C ATOM 865 NZ LYS A 52 -49.301 -6.090 -1.355 1.00 0.00 N ATOM 0 H LYS A 52 -44.733 -3.803 -1.578 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.600 -2.520 0.226 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -47.812 -4.720 -0.069 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -47.312 -4.053 -1.610 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -45.188 -5.471 -1.455 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -45.852 -6.222 -0.018 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -47.184 -6.207 -2.778 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -46.352 -7.576 -2.066 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -48.541 -8.073 -1.413 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -48.026 -7.142 -0.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -49.584 -5.640 -0.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -48.953 -5.364 -2.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -50.121 -6.573 -1.775 1.00 0.00 H new ATOM 879 N ALA A 53 -44.363 -4.071 1.638 1.00 0.00 N ATOM 880 CA ALA A 53 -43.879 -4.626 2.928 1.00 0.00 C ATOM 881 C ALA A 53 -44.681 -4.059 4.094 1.00 0.00 C ATOM 882 O ALA A 53 -45.658 -4.645 4.518 1.00 0.00 O ATOM 883 CB ALA A 53 -42.405 -4.230 3.100 1.00 0.00 C ATOM 0 H ALA A 53 -43.637 -3.743 1.001 1.00 0.00 H new ATOM 0 HA ALA A 53 -43.995 -5.710 2.919 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -42.029 -4.628 4.042 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -41.820 -4.637 2.275 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.318 -3.143 3.105 1.00 0.00 H new ATOM 889 N HIS A 54 -44.252 -2.930 4.593 1.00 0.00 N ATOM 890 CA HIS A 54 -44.972 -2.309 5.730 1.00 0.00 C ATOM 891 C HIS A 54 -44.986 -0.792 5.615 1.00 0.00 C ATOM 892 O HIS A 54 -44.138 -0.114 6.160 1.00 0.00 O ATOM 893 CB HIS A 54 -44.264 -2.703 7.025 1.00 0.00 C ATOM 894 CG HIS A 54 -42.778 -2.950 6.752 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.263 -4.102 6.565 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.706 -2.059 6.699 1.00 0.00 C ATOM 897 CE1 HIS A 54 -41.002 -4.023 6.411 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.598 -2.781 6.483 1.00 0.00 N ATOM 0 H HIS A 54 -43.436 -2.416 4.260 1.00 0.00 H new ATOM 0 HA HIS A 54 -46.004 -2.660 5.724 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.380 -1.914 7.768 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.721 -3.601 7.441 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -42.793 -4.973 6.542 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.759 -0.986 6.811 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.352 -4.869 6.243 1.00 0.00 H new ATOM 906 N SER A 55 -45.953 -0.292 4.906 1.00 0.00 N ATOM 907 CA SER A 55 -46.055 1.176 4.734 1.00 0.00 C ATOM 908 C SER A 55 -47.510 1.587 4.521 1.00 0.00 C ATOM 909 O SER A 55 -47.928 2.644 4.952 1.00 0.00 O ATOM 910 CB SER A 55 -45.238 1.580 3.499 1.00 0.00 C ATOM 911 OG SER A 55 -45.375 0.476 2.616 1.00 0.00 O ATOM 0 H SER A 55 -46.677 -0.837 4.438 1.00 0.00 H new ATOM 0 HA SER A 55 -45.675 1.671 5.628 1.00 0.00 H new ATOM 0 HB2 SER A 55 -45.619 2.498 3.052 1.00 0.00 H new ATOM 0 HB3 SER A 55 -44.193 1.760 3.753 1.00 0.00 H new ATOM 0 HG SER A 55 -44.636 0.478 1.972 1.00 0.00 H new