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 32 CYS SG : rot 143:sc= -0.835! USER MOD Set 1.2: A 35 CYS SG : rot 52:sc= 0.0104 USER MOD Set 1.3: A 48 HIS : no HE2:sc= 0.0153 X(o=-3.5,f=-3.7) USER MOD Set 1.4: A 49 MET CE :methyl 143:sc= -0.0245 (180deg=-0.53) USER MOD Set 1.5: A 54 HIS : no HE2:sc= -2.67 K(o=-3.5,f=-8.4!) USER MOD Set 2.1: A 31 HIS : no HD1:sc= -3.05 X(o=-6.3,f=-6.1!) USER MOD Set 2.2: A 38 SER OG : rot -162:sc= -3.29! USER MOD Set 3.1: A 4 CYS SG : rot 110:sc= -0.995! USER MOD Set 3.2: A 7 CYS SG : rot 64:sc= 0.292 USER MOD Set 3.3: A 20 HIS : no HD1:sc= -4.5! C(o=-5.2!,f=-7.4!) USER MOD Set 3.4: A 24 HIS : no HE2:sc= 0.0421 K(o=-5.2,f=-7.7) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -154:sc= -0.194 (180deg=-1.1!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -135:sc= -2.03 (180deg=-3.23!) USER MOD Single : A 19 LYS NZ :NH3+ -159:sc= -0.0645 (180deg=-0.58) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -125:sc= -0.46! USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -3.55! K(o=-3.5!,f=-1.4) USER MOD Single : A 40 LYS NZ :NH3+ 159:sc= -0.0061 (180deg=-0.628) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -144:sc= -0.184 (180deg=-1.25!) USER MOD Single : A 44 ASN : amide:sc= -1.29! K(o=-1.3!,f=-0.033) USER MOD Single : A 46 THR OG1 : rot 84:sc= 0.816 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ -168:sc= -0.965 (180deg=-1.43) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N TYR A 2 -12.843 -3.808 -10.354 1.00 0.00 N ATOM 26 CA TYR A 2 -13.724 -3.044 -9.433 1.00 0.00 C ATOM 27 C TYR A 2 -15.161 -3.546 -9.510 1.00 0.00 C ATOM 28 O TYR A 2 -16.079 -2.770 -9.704 1.00 0.00 O ATOM 29 CB TYR A 2 -13.699 -1.570 -9.851 1.00 0.00 C ATOM 30 CG TYR A 2 -12.270 -1.038 -9.753 1.00 0.00 C ATOM 31 CD1 TYR A 2 -11.741 -0.674 -8.532 1.00 0.00 C ATOM 32 CD2 TYR A 2 -11.489 -0.912 -10.884 1.00 0.00 C ATOM 33 CE1 TYR A 2 -10.453 -0.191 -8.442 1.00 0.00 C ATOM 34 CE2 TYR A 2 -10.199 -0.430 -10.795 1.00 0.00 C ATOM 35 CZ TYR A 2 -9.671 -0.066 -9.573 1.00 0.00 C ATOM 36 OH TYR A 2 -8.383 0.417 -9.483 1.00 0.00 O ATOM 0 HA TYR A 2 -13.363 -3.172 -8.413 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -14.069 -1.464 -10.871 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -14.360 -0.988 -9.209 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -12.341 -0.768 -7.639 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -11.891 -1.193 -11.846 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -10.053 0.092 -7.480 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -9.598 -0.337 -11.688 1.00 0.00 H new ATOM 0 HH TYR A 2 -7.978 0.437 -10.375 1.00 0.00 H new ATOM 46 N ILE A 3 -15.327 -4.835 -9.356 1.00 0.00 N ATOM 47 CA ILE A 3 -16.695 -5.423 -9.416 1.00 0.00 C ATOM 48 C ILE A 3 -17.123 -5.929 -8.042 1.00 0.00 C ATOM 49 O ILE A 3 -16.647 -6.950 -7.585 1.00 0.00 O ATOM 50 CB ILE A 3 -16.661 -6.605 -10.384 1.00 0.00 C ATOM 51 CG1 ILE A 3 -15.936 -6.205 -11.662 1.00 0.00 C ATOM 52 CG2 ILE A 3 -18.106 -6.988 -10.740 1.00 0.00 C ATOM 53 CD1 ILE A 3 -14.519 -6.777 -11.632 1.00 0.00 C ATOM 0 H ILE A 3 -14.574 -5.503 -9.192 1.00 0.00 H new ATOM 0 HA ILE A 3 -17.402 -4.662 -9.746 1.00 0.00 H new ATOM 0 HB ILE A 3 -16.143 -7.443 -9.918 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -16.474 -6.579 -12.533 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -15.902 -5.119 -11.751 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -18.099 -7.831 -11.431 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -18.643 -7.266 -9.833 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -18.603 -6.139 -11.209 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -13.993 -6.495 -12.544 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -13.985 -6.381 -10.768 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -14.567 -7.864 -11.562 1.00 0.00 H new ATOM 65 N CYS A 4 -18.015 -5.213 -7.398 1.00 0.00 N ATOM 66 CA CYS A 4 -18.458 -5.670 -6.059 1.00 0.00 C ATOM 67 C CYS A 4 -18.861 -7.135 -6.095 1.00 0.00 C ATOM 68 O CYS A 4 -19.686 -7.538 -6.890 1.00 0.00 O ATOM 69 CB CYS A 4 -19.666 -4.855 -5.610 1.00 0.00 C ATOM 70 SG CYS A 4 -20.704 -5.613 -4.344 1.00 0.00 S ATOM 0 H CYS A 4 -18.443 -4.352 -7.739 1.00 0.00 H new ATOM 0 HA CYS A 4 -17.627 -5.537 -5.366 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -19.312 -3.895 -5.235 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -20.285 -4.648 -6.483 1.00 0.00 H new ATOM 0 HG CYS A 4 -20.565 -4.966 -3.225 1.00 0.00 H new ATOM 75 N GLU A 5 -18.289 -7.896 -5.215 1.00 0.00 N ATOM 76 CA GLU A 5 -18.611 -9.341 -5.167 1.00 0.00 C ATOM 77 C GLU A 5 -20.060 -9.596 -4.757 1.00 0.00 C ATOM 78 O GLU A 5 -20.571 -10.682 -4.949 1.00 0.00 O ATOM 79 CB GLU A 5 -17.690 -10.002 -4.131 1.00 0.00 C ATOM 80 CG GLU A 5 -16.239 -9.883 -4.599 1.00 0.00 C ATOM 81 CD GLU A 5 -15.347 -9.547 -3.401 1.00 0.00 C ATOM 82 OE1 GLU A 5 -15.603 -8.511 -2.809 1.00 0.00 O ATOM 83 OE2 GLU A 5 -14.462 -10.346 -3.144 1.00 0.00 O ATOM 0 H GLU A 5 -17.609 -7.579 -4.524 1.00 0.00 H new ATOM 0 HA GLU A 5 -18.467 -9.755 -6.165 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -17.812 -9.522 -3.160 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -17.959 -11.051 -4.004 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -15.915 -10.817 -5.058 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -16.153 -9.108 -5.360 1.00 0.00 H new ATOM 90 N GLU A 6 -20.702 -8.596 -4.205 1.00 0.00 N ATOM 91 CA GLU A 6 -22.108 -8.780 -3.785 1.00 0.00 C ATOM 92 C GLU A 6 -23.091 -8.287 -4.845 1.00 0.00 C ATOM 93 O GLU A 6 -23.740 -9.074 -5.505 1.00 0.00 O ATOM 94 CB GLU A 6 -22.337 -7.982 -2.492 1.00 0.00 C ATOM 95 CG GLU A 6 -23.650 -8.437 -1.853 1.00 0.00 C ATOM 96 CD GLU A 6 -23.858 -7.688 -0.535 1.00 0.00 C ATOM 97 OE1 GLU A 6 -22.869 -7.530 0.161 1.00 0.00 O ATOM 98 OE2 GLU A 6 -24.996 -7.316 -0.298 1.00 0.00 O ATOM 0 H GLU A 6 -20.310 -7.671 -4.032 1.00 0.00 H new ATOM 0 HA GLU A 6 -22.282 -9.845 -3.635 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -21.508 -8.138 -1.801 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -22.374 -6.915 -2.710 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -24.483 -8.244 -2.529 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -23.627 -9.512 -1.674 1.00 0.00 H new ATOM 105 N CYS A 7 -23.182 -6.994 -4.990 1.00 0.00 N ATOM 106 CA CYS A 7 -24.120 -6.437 -6.001 1.00 0.00 C ATOM 107 C CYS A 7 -23.606 -6.631 -7.422 1.00 0.00 C ATOM 108 O CYS A 7 -24.366 -6.933 -8.321 1.00 0.00 O ATOM 109 CB CYS A 7 -24.269 -4.932 -5.762 1.00 0.00 C ATOM 110 SG CYS A 7 -24.267 -4.357 -4.069 1.00 0.00 S ATOM 0 H CYS A 7 -22.652 -6.305 -4.457 1.00 0.00 H new ATOM 0 HA CYS A 7 -25.070 -6.962 -5.895 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -23.460 -4.427 -6.289 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -25.201 -4.609 -6.225 1.00 0.00 H new ATOM 0 HG CYS A 7 -23.110 -4.601 -3.529 1.00 0.00 H new ATOM 115 N GLY A 8 -22.320 -6.453 -7.602 1.00 0.00 N ATOM 116 CA GLY A 8 -21.746 -6.622 -8.965 1.00 0.00 C ATOM 117 C GLY A 8 -21.578 -5.253 -9.635 1.00 0.00 C ATOM 118 O GLY A 8 -21.378 -5.167 -10.830 1.00 0.00 O ATOM 0 H GLY A 8 -21.654 -6.201 -6.872 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -20.782 -7.127 -8.903 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -22.398 -7.254 -9.568 1.00 0.00 H new ATOM 122 N ILE A 9 -21.663 -4.206 -8.848 1.00 0.00 N ATOM 123 CA ILE A 9 -21.512 -2.850 -9.425 1.00 0.00 C ATOM 124 C ILE A 9 -20.181 -2.727 -10.157 1.00 0.00 C ATOM 125 O ILE A 9 -19.174 -3.203 -9.682 1.00 0.00 O ATOM 126 CB ILE A 9 -21.568 -1.814 -8.289 1.00 0.00 C ATOM 127 CG1 ILE A 9 -21.965 -0.453 -8.859 1.00 0.00 C ATOM 128 CG2 ILE A 9 -20.173 -1.692 -7.637 1.00 0.00 C ATOM 129 CD1 ILE A 9 -22.132 0.548 -7.714 1.00 0.00 C ATOM 0 H ILE A 9 -21.829 -4.239 -7.842 1.00 0.00 H new ATOM 0 HA ILE A 9 -22.319 -2.673 -10.136 1.00 0.00 H new ATOM 0 HB ILE A 9 -22.300 -2.133 -7.547 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -21.204 -0.102 -9.556 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -22.895 -0.539 -9.420 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -20.211 -0.958 -6.832 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -19.874 -2.659 -7.233 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -19.448 -1.372 -8.386 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -22.415 1.520 -8.119 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.909 0.197 -7.035 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -21.191 0.641 -7.172 1.00 0.00 H new ATOM 141 N ARG A 10 -20.203 -2.090 -11.302 1.00 0.00 N ATOM 142 CA ARG A 10 -18.944 -1.927 -12.079 1.00 0.00 C ATOM 143 C ARG A 10 -18.464 -0.479 -12.070 1.00 0.00 C ATOM 144 O ARG A 10 -19.090 0.387 -12.651 1.00 0.00 O ATOM 145 CB ARG A 10 -19.228 -2.342 -13.532 1.00 0.00 C ATOM 146 CG ARG A 10 -17.903 -2.528 -14.284 1.00 0.00 C ATOM 147 CD ARG A 10 -18.163 -3.309 -15.572 1.00 0.00 C ATOM 148 NE ARG A 10 -19.043 -2.498 -16.463 1.00 0.00 N ATOM 149 CZ ARG A 10 -19.482 -3.021 -17.575 1.00 0.00 C ATOM 150 NH1 ARG A 10 -18.626 -3.553 -18.404 1.00 0.00 N ATOM 151 NH2 ARG A 10 -20.764 -2.995 -17.822 1.00 0.00 N ATOM 0 H ARG A 10 -21.035 -1.680 -11.727 1.00 0.00 H new ATOM 0 HA ARG A 10 -18.168 -2.545 -11.627 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -19.801 -3.269 -13.550 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -19.834 -1.582 -14.026 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -17.463 -1.558 -14.515 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -17.188 -3.062 -13.659 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -17.221 -3.531 -16.074 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -18.636 -4.264 -15.344 1.00 0.00 H new ATOM 0 HE ARG A 10 -19.299 -1.545 -16.206 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -17.631 -3.556 -18.178 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -18.952 -3.966 -19.278 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -21.404 -2.571 -17.151 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -21.125 -3.399 -18.686 1.00 0.00 H new ATOM 178 N LYS A 12 -14.979 1.410 -12.866 1.00 0.00 N ATOM 179 CA LYS A 12 -13.551 1.416 -13.264 1.00 0.00 C ATOM 180 C LYS A 12 -12.696 2.300 -12.356 1.00 0.00 C ATOM 181 O LYS A 12 -11.484 2.230 -12.405 1.00 0.00 O ATOM 182 CB LYS A 12 -13.458 1.961 -14.697 1.00 0.00 C ATOM 183 CG LYS A 12 -13.594 0.803 -15.686 1.00 0.00 C ATOM 184 CD LYS A 12 -14.961 0.141 -15.498 1.00 0.00 C ATOM 185 CE LYS A 12 -15.177 -0.889 -16.608 1.00 0.00 C ATOM 186 NZ LYS A 12 -14.986 -0.263 -17.947 1.00 0.00 N ATOM 0 HA LYS A 12 -13.174 0.396 -13.187 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -14.243 2.697 -14.870 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.506 2.470 -14.844 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.490 1.167 -16.708 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -12.799 0.075 -15.525 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -15.014 -0.342 -14.522 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -15.750 0.893 -15.525 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -14.479 -1.717 -16.484 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -16.182 -1.306 -16.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -15.534 -0.789 -18.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -15.312 0.724 -17.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -13.978 -0.287 -18.201 1.00 0.00 H new ATOM 200 N LYS A 13 -13.333 3.111 -11.540 1.00 0.00 N ATOM 201 CA LYS A 13 -12.545 4.001 -10.631 1.00 0.00 C ATOM 202 C LYS A 13 -12.579 3.497 -9.165 1.00 0.00 C ATOM 203 O LYS A 13 -13.564 2.926 -8.738 1.00 0.00 O ATOM 204 CB LYS A 13 -13.183 5.396 -10.673 1.00 0.00 C ATOM 205 CG LYS A 13 -12.824 6.074 -11.995 1.00 0.00 C ATOM 206 CD LYS A 13 -13.491 7.450 -12.051 1.00 0.00 C ATOM 207 CE LYS A 13 -14.874 7.311 -12.690 1.00 0.00 C ATOM 208 NZ LYS A 13 -14.772 7.375 -14.175 1.00 0.00 N ATOM 0 H LYS A 13 -14.347 3.193 -11.466 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.508 4.013 -10.965 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.266 5.317 -10.573 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -12.829 5.996 -9.835 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -11.742 6.177 -12.083 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -13.155 5.461 -12.834 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -13.581 7.865 -11.047 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -12.878 8.142 -12.629 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -15.326 6.365 -12.391 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -15.529 8.105 -12.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -15.720 7.279 -14.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -14.361 8.288 -14.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -14.164 6.603 -14.515 1.00 0.00 H new ATOM 222 N PRO A 14 -11.490 3.715 -8.406 1.00 0.00 N ATOM 223 CA PRO A 14 -11.436 3.274 -7.003 1.00 0.00 C ATOM 224 C PRO A 14 -12.438 4.036 -6.141 1.00 0.00 C ATOM 225 O PRO A 14 -13.413 3.478 -5.693 1.00 0.00 O ATOM 226 CB PRO A 14 -10.010 3.624 -6.533 1.00 0.00 C ATOM 227 CG PRO A 14 -9.349 4.473 -7.653 1.00 0.00 C ATOM 228 CD PRO A 14 -10.258 4.382 -8.885 1.00 0.00 C ATOM 0 HA PRO A 14 -11.675 2.214 -6.917 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -10.040 4.180 -5.596 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.434 2.718 -6.347 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.235 5.509 -7.334 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.351 4.098 -7.882 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.476 5.371 -9.288 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.785 3.810 -9.683 1.00 0.00 H new ATOM 236 N SER A 15 -12.161 5.307 -5.932 1.00 0.00 N ATOM 237 CA SER A 15 -13.072 6.151 -5.100 1.00 0.00 C ATOM 238 C SER A 15 -14.525 5.718 -5.249 1.00 0.00 C ATOM 239 O SER A 15 -15.264 5.677 -4.284 1.00 0.00 O ATOM 240 CB SER A 15 -12.939 7.606 -5.570 1.00 0.00 C ATOM 241 OG SER A 15 -12.937 7.515 -6.988 1.00 0.00 O ATOM 0 H SER A 15 -11.343 5.791 -6.303 1.00 0.00 H new ATOM 0 HA SER A 15 -12.791 6.043 -4.052 1.00 0.00 H new ATOM 0 HB2 SER A 15 -13.767 8.218 -5.211 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.021 8.062 -5.199 1.00 0.00 H new ATOM 0 HG SER A 15 -12.856 8.412 -7.373 1.00 0.00 H new ATOM 247 N MET A 16 -14.908 5.396 -6.452 1.00 0.00 N ATOM 248 CA MET A 16 -16.306 4.965 -6.668 1.00 0.00 C ATOM 249 C MET A 16 -16.532 3.597 -6.033 1.00 0.00 C ATOM 250 O MET A 16 -17.437 3.423 -5.240 1.00 0.00 O ATOM 251 CB MET A 16 -16.561 4.871 -8.175 1.00 0.00 C ATOM 252 CG MET A 16 -16.787 6.278 -8.732 1.00 0.00 C ATOM 253 SD MET A 16 -18.215 7.196 -8.106 1.00 0.00 S ATOM 254 CE MET A 16 -18.017 8.663 -9.147 1.00 0.00 C ATOM 0 H MET A 16 -14.317 5.414 -7.283 1.00 0.00 H new ATOM 0 HA MET A 16 -16.987 5.685 -6.213 1.00 0.00 H new ATOM 0 HB2 MET A 16 -15.712 4.402 -8.672 1.00 0.00 H new ATOM 0 HB3 MET A 16 -17.431 4.244 -8.371 1.00 0.00 H new ATOM 0 HG2 MET A 16 -15.892 6.868 -8.533 1.00 0.00 H new ATOM 0 HG3 MET A 16 -16.883 6.201 -9.815 1.00 0.00 H new ATOM 0 HE1 MET A 16 -18.809 9.378 -8.923 1.00 0.00 H new ATOM 0 HE2 MET A 16 -17.048 9.121 -8.949 1.00 0.00 H new ATOM 0 HE3 MET A 16 -18.075 8.375 -10.197 1.00 0.00 H new ATOM 264 N LEU A 17 -15.704 2.645 -6.390 1.00 0.00 N ATOM 265 CA LEU A 17 -15.869 1.295 -5.804 1.00 0.00 C ATOM 266 C LEU A 17 -15.522 1.362 -4.319 1.00 0.00 C ATOM 267 O LEU A 17 -16.327 1.037 -3.473 1.00 0.00 O ATOM 268 CB LEU A 17 -14.896 0.330 -6.513 1.00 0.00 C ATOM 269 CG LEU A 17 -15.341 -1.152 -6.332 1.00 0.00 C ATOM 270 CD1 LEU A 17 -15.495 -1.485 -4.842 1.00 0.00 C ATOM 271 CD2 LEU A 17 -16.676 -1.416 -7.063 1.00 0.00 C ATOM 0 H LEU A 17 -14.935 2.749 -7.052 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.894 0.946 -5.928 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.849 0.571 -7.575 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.891 0.462 -6.112 1.00 0.00 H new ATOM 0 HG LEU A 17 -14.571 -1.791 -6.765 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -15.806 -2.524 -4.732 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -14.541 -1.336 -4.335 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -16.247 -0.832 -4.399 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -16.968 -2.457 -6.923 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -17.449 -0.765 -6.655 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -16.555 -1.213 -8.127 1.00 0.00 H new ATOM 283 N LYS A 18 -14.312 1.794 -4.047 1.00 0.00 N ATOM 284 CA LYS A 18 -13.847 1.909 -2.636 1.00 0.00 C ATOM 285 C LYS A 18 -14.991 2.317 -1.707 1.00 0.00 C ATOM 286 O LYS A 18 -15.200 1.719 -0.668 1.00 0.00 O ATOM 287 CB LYS A 18 -12.760 2.996 -2.586 1.00 0.00 C ATOM 288 CG LYS A 18 -12.446 3.339 -1.129 1.00 0.00 C ATOM 289 CD LYS A 18 -10.955 3.662 -1.000 1.00 0.00 C ATOM 290 CE LYS A 18 -10.609 4.819 -1.939 1.00 0.00 C ATOM 291 NZ LYS A 18 -10.022 4.304 -3.208 1.00 0.00 N ATOM 0 H LYS A 18 -13.627 2.072 -4.749 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.466 0.943 -2.305 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.859 2.647 -3.091 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -13.097 3.887 -3.116 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.044 4.191 -0.806 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.707 2.502 -0.481 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.716 3.929 0.029 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.358 2.785 -1.249 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.506 5.400 -2.156 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.903 5.492 -1.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.186 4.870 -3.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.742 3.310 -3.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.727 4.372 -3.969 1.00 0.00 H new ATOM 305 N LYS A 19 -15.711 3.332 -2.095 1.00 0.00 N ATOM 306 CA LYS A 19 -16.832 3.780 -1.249 1.00 0.00 C ATOM 307 C LYS A 19 -18.000 2.803 -1.351 1.00 0.00 C ATOM 308 O LYS A 19 -18.649 2.498 -0.365 1.00 0.00 O ATOM 309 CB LYS A 19 -17.291 5.164 -1.739 1.00 0.00 C ATOM 310 CG LYS A 19 -16.238 6.208 -1.356 1.00 0.00 C ATOM 311 CD LYS A 19 -16.804 7.609 -1.604 1.00 0.00 C ATOM 312 CE LYS A 19 -15.818 8.650 -1.072 1.00 0.00 C ATOM 313 NZ LYS A 19 -15.705 8.554 0.411 1.00 0.00 N ATOM 0 H LYS A 19 -15.568 3.862 -2.955 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.504 3.828 -0.211 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -17.432 5.152 -2.820 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -18.253 5.420 -1.295 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -15.961 6.095 -0.308 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -15.332 6.060 -1.943 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -16.974 7.762 -2.670 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -17.769 7.718 -1.109 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -14.839 8.498 -1.527 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.149 9.650 -1.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -15.337 9.450 0.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -16.643 8.365 0.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -15.056 7.780 0.660 1.00 0.00 H new ATOM 327 N HIS A 20 -18.240 2.309 -2.537 1.00 0.00 N ATOM 328 CA HIS A 20 -19.359 1.356 -2.704 1.00 0.00 C ATOM 329 C HIS A 20 -19.197 0.190 -1.753 1.00 0.00 C ATOM 330 O HIS A 20 -20.117 -0.176 -1.052 1.00 0.00 O ATOM 331 CB HIS A 20 -19.344 0.798 -4.133 1.00 0.00 C ATOM 332 CG HIS A 20 -20.385 -0.301 -4.241 1.00 0.00 C ATOM 333 ND1 HIS A 20 -21.490 -0.222 -4.873 1.00 0.00 N ATOM 334 CD2 HIS A 20 -20.375 -1.558 -3.676 1.00 0.00 C ATOM 335 CE1 HIS A 20 -22.162 -1.303 -4.749 1.00 0.00 C ATOM 336 NE2 HIS A 20 -21.510 -2.168 -4.006 1.00 0.00 N ATOM 0 H HIS A 20 -17.713 2.525 -3.383 1.00 0.00 H new ATOM 0 HA HIS A 20 -20.293 1.880 -2.501 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.557 1.591 -4.850 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -18.356 0.407 -4.375 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -19.584 -1.975 -3.071 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -23.130 -1.480 -5.193 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -21.810 -3.106 -3.739 1.00 0.00 H new ATOM 344 N ILE A 21 -18.023 -0.383 -1.746 1.00 0.00 N ATOM 345 CA ILE A 21 -17.800 -1.530 -0.841 1.00 0.00 C ATOM 346 C ILE A 21 -17.917 -1.100 0.622 1.00 0.00 C ATOM 347 O ILE A 21 -18.354 -1.868 1.459 1.00 0.00 O ATOM 348 CB ILE A 21 -16.406 -2.131 -1.113 1.00 0.00 C ATOM 349 CG1 ILE A 21 -16.103 -3.254 -0.117 1.00 0.00 C ATOM 350 CG2 ILE A 21 -15.339 -1.035 -0.965 1.00 0.00 C ATOM 351 CD1 ILE A 21 -15.709 -4.513 -0.886 1.00 0.00 C ATOM 0 H ILE A 21 -17.226 -0.108 -2.320 1.00 0.00 H new ATOM 0 HA ILE A 21 -18.564 -2.284 -1.031 1.00 0.00 H new ATOM 0 HB ILE A 21 -16.393 -2.536 -2.125 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -15.297 -2.955 0.553 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -16.977 -3.451 0.504 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -14.353 -1.459 -1.157 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -15.536 -0.236 -1.680 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -15.370 -0.632 0.047 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -15.492 -5.316 -0.182 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -16.530 -4.813 -1.537 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -14.824 -4.309 -1.488 1.00 0.00 H new ATOM 363 N ARG A 22 -17.545 0.114 0.914 1.00 0.00 N ATOM 364 CA ARG A 22 -17.646 0.566 2.321 1.00 0.00 C ATOM 365 C ARG A 22 -19.101 0.593 2.771 1.00 0.00 C ATOM 366 O ARG A 22 -19.384 0.520 3.939 1.00 0.00 O ATOM 367 CB ARG A 22 -17.055 1.978 2.437 1.00 0.00 C ATOM 368 CG ARG A 22 -15.530 1.874 2.523 1.00 0.00 C ATOM 369 CD ARG A 22 -14.933 3.282 2.600 1.00 0.00 C ATOM 370 NE ARG A 22 -14.074 3.377 3.814 1.00 0.00 N ATOM 371 CZ ARG A 22 -14.628 3.593 4.976 1.00 0.00 C ATOM 372 NH1 ARG A 22 -15.743 2.980 5.267 1.00 0.00 N ATOM 373 NH2 ARG A 22 -14.048 4.413 5.810 1.00 0.00 N ATOM 0 H ARG A 22 -17.182 0.799 0.251 1.00 0.00 H new ATOM 0 HA ARG A 22 -17.095 -0.128 2.956 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.343 2.579 1.575 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.449 2.480 3.321 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.242 1.295 3.401 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -15.140 1.348 1.652 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -14.346 3.492 1.706 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.728 4.027 2.642 1.00 0.00 H new ATOM 0 HE ARG A 22 -13.062 3.274 3.738 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -16.167 2.344 4.591 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -16.190 3.136 6.170 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -13.176 4.873 5.549 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -14.467 4.593 6.722 1.00 0.00 H new ATOM 387 N THR A 23 -20.001 0.696 1.834 1.00 0.00 N ATOM 388 CA THR A 23 -21.439 0.727 2.218 1.00 0.00 C ATOM 389 C THR A 23 -21.889 -0.613 2.801 1.00 0.00 C ATOM 390 O THR A 23 -22.756 -0.657 3.652 1.00 0.00 O ATOM 391 CB THR A 23 -22.276 1.020 0.969 1.00 0.00 C ATOM 392 OG1 THR A 23 -21.954 2.348 0.603 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.770 1.065 1.315 1.00 0.00 C ATOM 0 H THR A 23 -19.808 0.759 0.834 1.00 0.00 H new ATOM 0 HA THR A 23 -21.576 1.499 2.975 1.00 0.00 H new ATOM 0 HB THR A 23 -22.082 0.264 0.208 1.00 0.00 H new ATOM 0 HG1 THR A 23 -22.460 2.598 -0.198 1.00 0.00 H new ATOM 0 HG21 THR A 23 -24.346 1.274 0.414 1.00 0.00 H new ATOM 0 HG22 THR A 23 -24.077 0.104 1.727 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.950 1.849 2.051 1.00 0.00 H new ATOM 401 N HIS A 24 -21.296 -1.682 2.340 1.00 0.00 N ATOM 402 CA HIS A 24 -21.693 -3.016 2.871 1.00 0.00 C ATOM 403 C HIS A 24 -21.229 -3.187 4.319 1.00 0.00 C ATOM 404 O HIS A 24 -21.217 -4.285 4.839 1.00 0.00 O ATOM 405 CB HIS A 24 -21.030 -4.110 2.011 1.00 0.00 C ATOM 406 CG HIS A 24 -21.731 -4.201 0.648 1.00 0.00 C ATOM 407 ND1 HIS A 24 -22.970 -4.480 0.458 1.00 0.00 N ATOM 408 CD2 HIS A 24 -21.210 -3.998 -0.619 1.00 0.00 C ATOM 409 CE1 HIS A 24 -23.250 -4.464 -0.798 1.00 0.00 C ATOM 410 NE2 HIS A 24 -22.192 -4.167 -1.498 1.00 0.00 N ATOM 0 H HIS A 24 -20.565 -1.690 1.629 1.00 0.00 H new ATOM 0 HA HIS A 24 -22.779 -3.096 2.836 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -19.973 -3.884 1.871 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -21.086 -5.071 2.523 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -23.639 -4.686 1.200 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -20.186 -3.747 -0.852 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -24.226 -4.668 -1.214 1.00 0.00 H new ATOM 418 N THR A 25 -20.859 -2.097 4.947 1.00 0.00 N ATOM 419 CA THR A 25 -20.398 -2.184 6.352 1.00 0.00 C ATOM 420 C THR A 25 -21.534 -1.860 7.309 1.00 0.00 C ATOM 421 O THR A 25 -22.444 -2.642 7.495 1.00 0.00 O ATOM 422 CB THR A 25 -19.294 -1.145 6.542 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.860 0.072 6.134 1.00 0.00 O ATOM 424 CG2 THR A 25 -18.136 -1.386 5.564 1.00 0.00 C ATOM 0 H THR A 25 -20.859 -1.160 4.544 1.00 0.00 H new ATOM 0 HA THR A 25 -20.042 -3.193 6.558 1.00 0.00 H new ATOM 0 HB THR A 25 -18.931 -1.175 7.569 1.00 0.00 H new ATOM 0 HG1 THR A 25 -19.294 0.482 5.447 1.00 0.00 H new ATOM 0 HG21 THR A 25 -17.364 -0.632 5.721 1.00 0.00 H new ATOM 0 HG22 THR A 25 -17.716 -2.377 5.735 1.00 0.00 H new ATOM 0 HG23 THR A 25 -18.505 -1.320 4.540 1.00 0.00 H new ATOM 432 N ASP A 26 -21.453 -0.705 7.899 1.00 0.00 N ATOM 433 CA ASP A 26 -22.505 -0.287 8.850 1.00 0.00 C ATOM 434 C ASP A 26 -22.652 1.219 8.803 1.00 0.00 C ATOM 435 O ASP A 26 -23.039 1.851 9.767 1.00 0.00 O ATOM 436 CB ASP A 26 -22.093 -0.712 10.267 1.00 0.00 C ATOM 437 CG ASP A 26 -21.623 -2.168 10.243 1.00 0.00 C ATOM 438 OD1 ASP A 26 -22.489 -3.019 10.358 1.00 0.00 O ATOM 439 OD2 ASP A 26 -20.423 -2.347 10.112 1.00 0.00 O ATOM 0 H ASP A 26 -20.699 -0.032 7.761 1.00 0.00 H new ATOM 0 HA ASP A 26 -23.453 -0.754 8.583 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -21.295 -0.067 10.635 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.934 -0.601 10.951 1.00 0.00 H new ATOM 444 N VAL A 27 -22.331 1.757 7.667 1.00 0.00 N ATOM 445 CA VAL A 27 -22.426 3.223 7.479 1.00 0.00 C ATOM 446 C VAL A 27 -23.691 3.593 6.707 1.00 0.00 C ATOM 447 O VAL A 27 -23.664 4.408 5.808 1.00 0.00 O ATOM 448 CB VAL A 27 -21.185 3.662 6.688 1.00 0.00 C ATOM 449 CG1 VAL A 27 -21.141 2.912 5.351 1.00 0.00 C ATOM 450 CG2 VAL A 27 -21.239 5.175 6.439 1.00 0.00 C ATOM 0 H VAL A 27 -22.003 1.238 6.852 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.474 3.723 8.446 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.287 3.429 7.260 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -20.261 3.223 4.788 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -21.093 1.839 5.537 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -22.038 3.141 4.776 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.357 5.483 5.878 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -22.135 5.418 5.869 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -21.263 5.700 7.394 1.00 0.00 H new ATOM 460 N ARG A 28 -24.777 2.982 7.092 1.00 0.00 N ATOM 461 CA ARG A 28 -26.077 3.252 6.423 1.00 0.00 C ATOM 462 C ARG A 28 -27.082 3.857 7.430 1.00 0.00 C ATOM 463 O ARG A 28 -27.854 3.137 8.028 1.00 0.00 O ATOM 464 CB ARG A 28 -26.639 1.901 5.947 1.00 0.00 C ATOM 465 CG ARG A 28 -25.841 1.408 4.735 1.00 0.00 C ATOM 466 CD ARG A 28 -25.584 -0.097 4.882 1.00 0.00 C ATOM 467 NE ARG A 28 -25.199 -0.657 3.556 1.00 0.00 N ATOM 468 CZ ARG A 28 -25.579 -1.864 3.234 1.00 0.00 C ATOM 469 NH1 ARG A 28 -25.004 -2.883 3.812 1.00 0.00 N ATOM 470 NH2 ARG A 28 -26.523 -2.012 2.344 1.00 0.00 N ATOM 0 H ARG A 28 -24.818 2.300 7.850 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.930 3.949 5.598 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.584 1.169 6.753 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.691 2.006 5.683 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.392 1.607 3.816 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.896 1.946 4.663 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -24.792 -0.274 5.609 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -26.478 -0.596 5.256 1.00 0.00 H new ATOM 0 HE ARG A 28 -24.643 -0.102 2.905 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -24.270 -2.730 4.503 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -25.289 -3.833 3.572 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -26.951 -1.192 1.913 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -26.833 -2.947 2.080 1.00 0.00 H new ATOM 484 N PRO A 29 -27.051 5.174 7.614 1.00 0.00 N ATOM 485 CA PRO A 29 -27.968 5.831 8.553 1.00 0.00 C ATOM 486 C PRO A 29 -29.433 5.674 8.140 1.00 0.00 C ATOM 487 O PRO A 29 -30.301 5.579 8.981 1.00 0.00 O ATOM 488 CB PRO A 29 -27.574 7.321 8.521 1.00 0.00 C ATOM 489 CG PRO A 29 -26.351 7.458 7.571 1.00 0.00 C ATOM 490 CD PRO A 29 -26.109 6.080 6.934 1.00 0.00 C ATOM 0 HA PRO A 29 -27.886 5.387 9.545 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -28.405 7.930 8.167 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -27.324 7.674 9.522 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -26.543 8.208 6.803 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -25.470 7.786 8.123 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.291 6.105 5.860 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -25.078 5.756 7.075 1.00 0.00 H new ATOM 498 N TYR A 30 -29.686 5.654 6.856 1.00 0.00 N ATOM 499 CA TYR A 30 -31.096 5.503 6.405 1.00 0.00 C ATOM 500 C TYR A 30 -31.652 4.151 6.851 1.00 0.00 C ATOM 501 O TYR A 30 -31.758 3.231 6.065 1.00 0.00 O ATOM 502 CB TYR A 30 -31.137 5.573 4.867 1.00 0.00 C ATOM 503 CG TYR A 30 -30.784 6.990 4.405 1.00 0.00 C ATOM 504 CD1 TYR A 30 -31.651 8.039 4.632 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.595 7.238 3.744 1.00 0.00 C ATOM 506 CE1 TYR A 30 -31.337 9.314 4.206 1.00 0.00 C ATOM 507 CE2 TYR A 30 -29.281 8.512 3.321 1.00 0.00 C ATOM 508 CZ TYR A 30 -30.149 9.561 3.548 1.00 0.00 C ATOM 509 OH TYR A 30 -29.834 10.836 3.126 1.00 0.00 O ATOM 0 H TYR A 30 -28.990 5.734 6.115 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.698 6.300 6.841 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.435 4.856 4.442 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -32.129 5.299 4.507 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -32.583 7.861 5.147 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.907 6.427 3.558 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -32.026 10.125 4.389 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -28.348 8.691 2.808 1.00 0.00 H new ATOM 0 HH TYR A 30 -28.960 10.827 2.682 1.00 0.00 H new ATOM 519 N HIS A 31 -31.999 4.061 8.110 1.00 0.00 N ATOM 520 CA HIS A 31 -32.549 2.780 8.633 1.00 0.00 C ATOM 521 C HIS A 31 -34.071 2.754 8.523 1.00 0.00 C ATOM 522 O HIS A 31 -34.730 3.737 8.799 1.00 0.00 O ATOM 523 CB HIS A 31 -32.172 2.671 10.124 1.00 0.00 C ATOM 524 CG HIS A 31 -30.783 2.042 10.270 1.00 0.00 C ATOM 525 ND1 HIS A 31 -30.565 0.834 10.530 1.00 0.00 N ATOM 526 CD2 HIS A 31 -29.532 2.625 10.174 1.00 0.00 C ATOM 527 CE1 HIS A 31 -29.318 0.596 10.608 1.00 0.00 C ATOM 528 NE2 HIS A 31 -28.582 1.682 10.394 1.00 0.00 N ATOM 0 H HIS A 31 -31.925 4.816 8.792 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.139 1.954 8.052 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.182 3.660 10.583 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.911 2.067 10.651 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -29.342 3.666 9.958 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -28.904 -0.378 10.824 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -27.567 1.781 10.395 1.00 0.00 H new ATOM 536 N CYS A 32 -34.608 1.631 8.122 1.00 0.00 N ATOM 537 CA CYS A 32 -36.083 1.542 7.998 1.00 0.00 C ATOM 538 C CYS A 32 -36.739 1.764 9.359 1.00 0.00 C ATOM 539 O CYS A 32 -36.194 1.389 10.378 1.00 0.00 O ATOM 540 CB CYS A 32 -36.452 0.136 7.498 1.00 0.00 C ATOM 541 SG CYS A 32 -38.152 -0.413 7.804 1.00 0.00 S ATOM 0 H CYS A 32 -34.093 0.785 7.879 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.432 2.303 7.301 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.269 0.097 6.424 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.774 -0.580 7.963 1.00 0.00 H new ATOM 0 HG CYS A 32 -38.572 -1.111 6.790 1.00 0.00 H new ATOM 546 N THR A 33 -37.896 2.370 9.356 1.00 0.00 N ATOM 547 CA THR A 33 -38.587 2.615 10.651 1.00 0.00 C ATOM 548 C THR A 33 -39.283 1.349 11.150 1.00 0.00 C ATOM 549 O THR A 33 -40.107 1.402 12.042 1.00 0.00 O ATOM 550 CB THR A 33 -39.635 3.715 10.442 1.00 0.00 C ATOM 551 OG1 THR A 33 -38.893 4.900 10.226 1.00 0.00 O ATOM 552 CG2 THR A 33 -40.415 3.984 11.739 1.00 0.00 C ATOM 0 H THR A 33 -38.386 2.701 8.525 1.00 0.00 H new ATOM 0 HA THR A 33 -37.849 2.917 11.395 1.00 0.00 H new ATOM 0 HB THR A 33 -40.315 3.428 9.639 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.508 5.649 10.082 1.00 0.00 H new ATOM 0 HG21 THR A 33 -41.152 4.768 11.564 1.00 0.00 H new ATOM 0 HG22 THR A 33 -40.923 3.072 12.054 1.00 0.00 H new ATOM 0 HG23 THR A 33 -39.724 4.303 12.520 1.00 0.00 H new ATOM 560 N TYR A 34 -38.937 0.234 10.561 1.00 0.00 N ATOM 561 CA TYR A 34 -39.562 -1.051 10.984 1.00 0.00 C ATOM 562 C TYR A 34 -38.511 -2.158 11.042 1.00 0.00 C ATOM 563 O TYR A 34 -38.166 -2.637 12.105 1.00 0.00 O ATOM 564 CB TYR A 34 -40.639 -1.452 9.957 1.00 0.00 C ATOM 565 CG TYR A 34 -41.648 -0.310 9.770 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.320 0.810 9.030 1.00 0.00 C ATOM 567 CD2 TYR A 34 -42.917 -0.405 10.306 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.246 1.814 8.829 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.842 0.601 10.103 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.512 1.717 9.364 1.00 0.00 C ATOM 571 OH TYR A 34 -44.438 2.720 9.160 1.00 0.00 O ATOM 0 H TYR A 34 -38.252 0.159 9.809 1.00 0.00 H new ATOM 0 HA TYR A 34 -40.004 -0.918 11.971 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.170 -1.692 9.003 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -41.155 -2.351 10.293 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.331 0.901 8.605 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -43.189 -1.273 10.889 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -41.976 2.683 8.247 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.831 0.512 10.527 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.278 2.486 9.608 1.00 0.00 H new ATOM 581 N CYS A 35 -38.022 -2.544 9.895 1.00 0.00 N ATOM 582 CA CYS A 35 -36.992 -3.618 9.856 1.00 0.00 C ATOM 583 C CYS A 35 -35.701 -3.165 10.512 1.00 0.00 C ATOM 584 O CYS A 35 -35.685 -2.235 11.297 1.00 0.00 O ATOM 585 CB CYS A 35 -36.672 -3.940 8.388 1.00 0.00 C ATOM 586 SG CYS A 35 -38.045 -4.201 7.265 1.00 0.00 S ATOM 0 H CYS A 35 -38.290 -2.163 8.988 1.00 0.00 H new ATOM 0 HA CYS A 35 -37.385 -4.485 10.387 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -36.067 -3.125 7.992 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -36.051 -4.836 8.370 1.00 0.00 H new ATOM 0 HG CYS A 35 -38.873 -3.202 7.352 1.00 0.00 H new ATOM 591 N ASN A 36 -34.639 -3.844 10.168 1.00 0.00 N ATOM 592 CA ASN A 36 -33.312 -3.505 10.731 1.00 0.00 C ATOM 593 C ASN A 36 -32.342 -3.199 9.602 1.00 0.00 C ATOM 594 O ASN A 36 -31.176 -2.942 9.828 1.00 0.00 O ATOM 595 CB ASN A 36 -32.791 -4.717 11.516 1.00 0.00 C ATOM 596 CG ASN A 36 -31.396 -4.405 12.056 1.00 0.00 C ATOM 597 OD1 ASN A 36 -30.604 -5.290 12.311 1.00 0.00 O ATOM 598 ND2 ASN A 36 -31.056 -3.160 12.244 1.00 0.00 N ATOM 0 H ASN A 36 -34.641 -4.626 9.514 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.399 -2.635 11.382 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.468 -4.951 12.338 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.756 -5.595 10.871 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -30.129 -2.933 12.604 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -31.717 -2.413 12.031 1.00 0.00 H new ATOM 605 N PHE A 37 -32.848 -3.237 8.396 1.00 0.00 N ATOM 606 CA PHE A 37 -31.984 -2.954 7.234 1.00 0.00 C ATOM 607 C PHE A 37 -31.829 -1.458 7.037 1.00 0.00 C ATOM 608 O PHE A 37 -32.608 -0.678 7.548 1.00 0.00 O ATOM 609 CB PHE A 37 -32.639 -3.553 5.985 1.00 0.00 C ATOM 610 CG PHE A 37 -31.544 -3.996 5.018 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.670 -5.013 5.364 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.402 -3.377 3.792 1.00 0.00 C ATOM 613 CE1 PHE A 37 -29.671 -5.400 4.495 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.402 -3.766 2.923 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.537 -4.777 3.276 1.00 0.00 C ATOM 0 H PHE A 37 -33.820 -3.452 8.176 1.00 0.00 H new ATOM 0 HA PHE A 37 -31.000 -3.390 7.404 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -33.267 -4.401 6.258 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.287 -2.817 5.509 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -30.771 -5.506 6.320 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -32.078 -2.583 3.511 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -28.993 -6.194 4.772 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -30.298 -3.277 1.966 1.00 0.00 H new ATOM 0 HZ PHE A 37 -28.754 -5.081 2.597 1.00 0.00 H new ATOM 625 N SER A 38 -30.829 -1.082 6.299 1.00 0.00 N ATOM 626 CA SER A 38 -30.612 0.359 6.062 1.00 0.00 C ATOM 627 C SER A 38 -29.879 0.591 4.752 1.00 0.00 C ATOM 628 O SER A 38 -29.414 -0.340 4.124 1.00 0.00 O ATOM 629 CB SER A 38 -29.762 0.905 7.206 1.00 0.00 C ATOM 630 OG SER A 38 -29.802 2.310 7.027 1.00 0.00 O ATOM 0 H SER A 38 -30.158 -1.708 5.854 1.00 0.00 H new ATOM 0 HA SER A 38 -31.577 0.863 6.010 1.00 0.00 H new ATOM 0 HB2 SER A 38 -30.166 0.615 8.176 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.741 0.526 7.160 1.00 0.00 H new ATOM 0 HG SER A 38 -29.066 2.724 7.525 1.00 0.00 H new ATOM 636 N PHE A 39 -29.795 1.836 4.363 1.00 0.00 N ATOM 637 CA PHE A 39 -29.101 2.168 3.100 1.00 0.00 C ATOM 638 C PHE A 39 -28.189 3.381 3.273 1.00 0.00 C ATOM 639 O PHE A 39 -28.247 4.071 4.270 1.00 0.00 O ATOM 640 CB PHE A 39 -30.179 2.486 2.072 1.00 0.00 C ATOM 641 CG PHE A 39 -31.295 1.444 2.209 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.258 1.575 3.198 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.339 0.341 1.374 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.241 0.618 3.349 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.325 -0.615 1.527 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.274 -0.474 2.516 1.00 0.00 C ATOM 0 H PHE A 39 -30.180 2.633 4.871 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.477 1.331 2.786 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.574 3.489 2.233 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.762 2.466 1.065 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -32.239 2.432 3.855 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -30.597 0.227 0.597 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.986 0.728 4.123 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -32.352 -1.473 0.871 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.044 -1.222 2.636 1.00 0.00 H new ATOM 656 N LYS A 40 -27.352 3.607 2.301 1.00 0.00 N ATOM 657 CA LYS A 40 -26.428 4.764 2.384 1.00 0.00 C ATOM 658 C LYS A 40 -27.061 5.999 1.751 1.00 0.00 C ATOM 659 O LYS A 40 -26.686 7.113 2.058 1.00 0.00 O ATOM 660 CB LYS A 40 -25.147 4.393 1.607 1.00 0.00 C ATOM 661 CG LYS A 40 -24.150 5.573 1.579 1.00 0.00 C ATOM 662 CD LYS A 40 -23.676 5.877 3.001 1.00 0.00 C ATOM 663 CE LYS A 40 -22.361 6.660 2.933 1.00 0.00 C ATOM 664 NZ LYS A 40 -22.413 7.672 1.842 1.00 0.00 N ATOM 0 H LYS A 40 -27.270 3.041 1.456 1.00 0.00 H new ATOM 0 HA LYS A 40 -26.205 4.990 3.427 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.676 3.526 2.070 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.406 4.108 0.587 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -23.298 5.327 0.945 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.625 6.454 1.147 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.431 6.455 3.534 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.534 4.950 3.556 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.175 7.154 3.887 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -21.531 5.974 2.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -21.704 8.411 2.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -22.212 7.212 0.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -23.360 8.101 1.811 1.00 0.00 H new ATOM 678 N THR A 41 -28.017 5.769 0.880 1.00 0.00 N ATOM 679 CA THR A 41 -28.696 6.911 0.207 1.00 0.00 C ATOM 680 C THR A 41 -30.199 6.875 0.426 1.00 0.00 C ATOM 681 O THR A 41 -30.765 5.847 0.739 1.00 0.00 O ATOM 682 CB THR A 41 -28.427 6.798 -1.293 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.315 5.798 -1.755 1.00 0.00 O ATOM 684 CG2 THR A 41 -27.027 6.220 -1.552 1.00 0.00 C ATOM 0 H THR A 41 -28.351 4.844 0.611 1.00 0.00 H new ATOM 0 HA THR A 41 -28.311 7.842 0.622 1.00 0.00 H new ATOM 0 HB THR A 41 -28.531 7.775 -1.764 1.00 0.00 H new ATOM 0 HG1 THR A 41 -29.195 5.675 -2.720 1.00 0.00 H new ATOM 0 HG21 THR A 41 -26.856 6.148 -2.626 1.00 0.00 H new ATOM 0 HG22 THR A 41 -26.276 6.873 -1.108 1.00 0.00 H new ATOM 0 HG23 THR A 41 -26.955 5.228 -1.106 1.00 0.00 H new ATOM 692 N LYS A 42 -30.819 8.011 0.254 1.00 0.00 N ATOM 693 CA LYS A 42 -32.279 8.081 0.440 1.00 0.00 C ATOM 694 C LYS A 42 -32.991 7.391 -0.717 1.00 0.00 C ATOM 695 O LYS A 42 -34.134 6.994 -0.600 1.00 0.00 O ATOM 696 CB LYS A 42 -32.687 9.569 0.478 1.00 0.00 C ATOM 697 CG LYS A 42 -34.202 9.695 0.695 1.00 0.00 C ATOM 698 CD LYS A 42 -34.587 9.034 2.020 1.00 0.00 C ATOM 699 CE LYS A 42 -35.776 9.782 2.625 1.00 0.00 C ATOM 700 NZ LYS A 42 -35.410 11.198 2.907 1.00 0.00 N ATOM 0 H LYS A 42 -30.369 8.889 -0.007 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.558 7.581 1.368 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -32.153 10.080 1.279 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -32.404 10.056 -0.455 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -34.492 10.746 0.703 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -34.738 9.223 -0.128 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -34.844 7.987 1.857 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -33.742 9.051 2.708 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -36.622 9.748 1.939 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -36.092 9.291 3.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -35.881 11.511 3.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -34.379 11.274 3.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -35.714 11.799 2.115 1.00 0.00 H new ATOM 714 N GLY A 43 -32.300 7.260 -1.819 1.00 0.00 N ATOM 715 CA GLY A 43 -32.926 6.596 -2.996 1.00 0.00 C ATOM 716 C GLY A 43 -33.347 5.172 -2.629 1.00 0.00 C ATOM 717 O GLY A 43 -34.518 4.884 -2.485 1.00 0.00 O ATOM 0 H GLY A 43 -31.341 7.580 -1.953 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -33.793 7.167 -3.327 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -32.222 6.573 -3.828 1.00 0.00 H new ATOM 721 N ASN A 44 -32.377 4.311 -2.488 1.00 0.00 N ATOM 722 CA ASN A 44 -32.692 2.908 -2.131 1.00 0.00 C ATOM 723 C ASN A 44 -33.728 2.857 -1.013 1.00 0.00 C ATOM 724 O ASN A 44 -34.678 2.102 -1.077 1.00 0.00 O ATOM 725 CB ASN A 44 -31.400 2.237 -1.640 1.00 0.00 C ATOM 726 CG ASN A 44 -30.415 2.086 -2.807 1.00 0.00 C ATOM 727 OD1 ASN A 44 -29.217 2.044 -2.615 1.00 0.00 O ATOM 728 ND2 ASN A 44 -30.874 2.003 -4.027 1.00 0.00 N ATOM 0 H ASN A 44 -31.386 4.521 -2.605 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.095 2.395 -3.004 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -30.949 2.833 -0.847 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -31.626 1.259 -1.215 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -30.227 1.904 -4.810 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -31.879 2.037 -4.197 1.00 0.00 H new ATOM 735 N LEU A 45 -33.526 3.662 -0.005 1.00 0.00 N ATOM 736 CA LEU A 45 -34.491 3.670 1.123 1.00 0.00 C ATOM 737 C LEU A 45 -35.916 3.783 0.593 1.00 0.00 C ATOM 738 O LEU A 45 -36.798 3.061 1.012 1.00 0.00 O ATOM 739 CB LEU A 45 -34.166 4.894 2.021 1.00 0.00 C ATOM 740 CG LEU A 45 -35.195 5.040 3.183 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.538 5.620 2.667 1.00 0.00 C ATOM 742 CD2 LEU A 45 -35.430 3.672 3.854 1.00 0.00 C ATOM 0 H LEU A 45 -32.741 4.308 0.083 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.410 2.745 1.694 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.163 4.788 2.433 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -34.168 5.801 1.416 1.00 0.00 H new ATOM 0 HG LEU A 45 -34.786 5.734 3.917 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.238 5.712 3.498 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -36.365 6.603 2.228 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -36.956 4.954 1.912 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -36.150 3.783 4.665 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -35.818 2.968 3.118 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -34.488 3.297 4.254 1.00 0.00 H new ATOM 754 N THR A 46 -36.112 4.686 -0.328 1.00 0.00 N ATOM 755 CA THR A 46 -37.469 4.862 -0.900 1.00 0.00 C ATOM 756 C THR A 46 -37.947 3.573 -1.558 1.00 0.00 C ATOM 757 O THR A 46 -39.099 3.205 -1.445 1.00 0.00 O ATOM 758 CB THR A 46 -37.406 5.962 -1.962 1.00 0.00 C ATOM 759 OG1 THR A 46 -36.808 7.071 -1.317 1.00 0.00 O ATOM 760 CG2 THR A 46 -38.814 6.445 -2.334 1.00 0.00 C ATOM 0 H THR A 46 -35.394 5.304 -0.705 1.00 0.00 H new ATOM 0 HA THR A 46 -38.162 5.127 -0.102 1.00 0.00 H new ATOM 0 HB THR A 46 -36.884 5.593 -2.845 1.00 0.00 H new ATOM 0 HG1 THR A 46 -35.833 6.976 -1.340 1.00 0.00 H new ATOM 0 HG21 THR A 46 -38.743 7.227 -3.090 1.00 0.00 H new ATOM 0 HG22 THR A 46 -39.393 5.610 -2.729 1.00 0.00 H new ATOM 0 HG23 THR A 46 -39.308 6.842 -1.447 1.00 0.00 H new ATOM 768 N LYS A 47 -37.050 2.909 -2.236 1.00 0.00 N ATOM 769 CA LYS A 47 -37.436 1.643 -2.906 1.00 0.00 C ATOM 770 C LYS A 47 -37.898 0.610 -1.886 1.00 0.00 C ATOM 771 O LYS A 47 -38.744 -0.214 -2.176 1.00 0.00 O ATOM 772 CB LYS A 47 -36.210 1.091 -3.648 1.00 0.00 C ATOM 773 CG LYS A 47 -36.605 -0.189 -4.386 1.00 0.00 C ATOM 774 CD LYS A 47 -35.603 -0.446 -5.514 1.00 0.00 C ATOM 775 CE LYS A 47 -35.623 -1.934 -5.874 1.00 0.00 C ATOM 776 NZ LYS A 47 -34.577 -2.668 -5.108 1.00 0.00 N ATOM 0 H LYS A 47 -36.076 3.188 -2.352 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.255 1.843 -3.597 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -35.833 1.831 -4.354 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -35.405 0.885 -2.943 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -36.618 -1.032 -3.696 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -37.612 -0.093 -4.792 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -35.857 0.155 -6.387 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -34.602 -0.148 -5.202 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -36.605 -2.354 -5.656 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -35.454 -2.058 -6.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -34.603 -3.676 -5.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -33.641 -2.277 -5.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -34.756 -2.564 -4.089 1.00 0.00 H new ATOM 790 N HIS A 48 -37.336 0.668 -0.709 1.00 0.00 N ATOM 791 CA HIS A 48 -37.739 -0.308 0.335 1.00 0.00 C ATOM 792 C HIS A 48 -39.132 0.015 0.865 1.00 0.00 C ATOM 793 O HIS A 48 -39.932 -0.871 1.090 1.00 0.00 O ATOM 794 CB HIS A 48 -36.731 -0.235 1.494 1.00 0.00 C ATOM 795 CG HIS A 48 -37.208 -1.140 2.631 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.258 -2.415 2.578 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.663 -0.810 3.903 1.00 0.00 C ATOM 798 CE1 HIS A 48 -37.693 -2.904 3.675 1.00 0.00 C ATOM 799 NE2 HIS A 48 -37.961 -1.951 4.536 1.00 0.00 N ATOM 0 H HIS A 48 -36.623 1.342 -0.430 1.00 0.00 H new ATOM 0 HA HIS A 48 -37.754 -1.308 -0.099 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -35.744 -0.548 1.154 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.636 0.792 1.846 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -36.986 -2.970 1.766 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.759 0.187 4.307 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -37.823 -3.959 3.868 1.00 0.00 H new ATOM 807 N MET A 49 -39.400 1.280 1.055 1.00 0.00 N ATOM 808 CA MET A 49 -40.738 1.668 1.571 1.00 0.00 C ATOM 809 C MET A 49 -41.802 1.448 0.503 1.00 0.00 C ATOM 810 O MET A 49 -42.929 1.113 0.804 1.00 0.00 O ATOM 811 CB MET A 49 -40.708 3.160 1.935 1.00 0.00 C ATOM 812 CG MET A 49 -39.798 3.363 3.147 1.00 0.00 C ATOM 813 SD MET A 49 -40.372 2.712 4.735 1.00 0.00 S ATOM 814 CE MET A 49 -38.902 3.146 5.698 1.00 0.00 C ATOM 0 H MET A 49 -38.756 2.051 0.877 1.00 0.00 H new ATOM 0 HA MET A 49 -40.976 1.060 2.443 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.345 3.746 1.090 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.715 3.513 2.158 1.00 0.00 H new ATOM 0 HG2 MET A 49 -38.833 2.907 2.924 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.625 4.433 3.264 1.00 0.00 H new ATOM 0 HE1 MET A 49 -39.202 3.461 6.698 1.00 0.00 H new ATOM 0 HE2 MET A 49 -38.246 2.278 5.772 1.00 0.00 H new ATOM 0 HE3 MET A 49 -38.372 3.961 5.205 1.00 0.00 H new ATOM 824 N LYS A 50 -41.419 1.644 -0.729 1.00 0.00 N ATOM 825 CA LYS A 50 -42.387 1.453 -1.836 1.00 0.00 C ATOM 826 C LYS A 50 -43.146 0.141 -1.671 1.00 0.00 C ATOM 827 O LYS A 50 -44.360 0.121 -1.665 1.00 0.00 O ATOM 828 CB LYS A 50 -41.601 1.406 -3.153 1.00 0.00 C ATOM 829 CG LYS A 50 -42.573 1.544 -4.325 1.00 0.00 C ATOM 830 CD LYS A 50 -41.873 1.090 -5.608 1.00 0.00 C ATOM 831 CE LYS A 50 -42.246 -0.365 -5.900 1.00 0.00 C ATOM 832 NZ LYS A 50 -41.839 -1.247 -4.769 1.00 0.00 N ATOM 0 H LYS A 50 -40.481 1.927 -1.012 1.00 0.00 H new ATOM 0 HA LYS A 50 -43.105 2.273 -1.832 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -40.865 2.209 -3.180 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -41.052 0.467 -3.229 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -43.464 0.941 -4.148 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -42.902 2.579 -4.421 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -42.168 1.727 -6.442 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -40.793 1.186 -5.500 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -43.321 -0.445 -6.062 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -41.759 -0.694 -6.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -41.910 -2.242 -5.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -40.857 -1.035 -4.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -42.465 -1.080 -3.956 1.00 0.00 H new ATOM 846 N SER A 51 -42.414 -0.931 -1.542 1.00 0.00 N ATOM 847 CA SER A 51 -43.076 -2.248 -1.377 1.00 0.00 C ATOM 848 C SER A 51 -44.194 -2.162 -0.345 1.00 0.00 C ATOM 849 O SER A 51 -44.104 -1.415 0.609 1.00 0.00 O ATOM 850 CB SER A 51 -42.028 -3.260 -0.890 1.00 0.00 C ATOM 851 OG SER A 51 -42.754 -4.473 -0.752 1.00 0.00 O ATOM 0 H SER A 51 -41.394 -0.949 -1.544 1.00 0.00 H new ATOM 0 HA SER A 51 -43.503 -2.557 -2.331 1.00 0.00 H new ATOM 0 HB2 SER A 51 -41.212 -3.363 -1.605 1.00 0.00 H new ATOM 0 HB3 SER A 51 -41.585 -2.951 0.057 1.00 0.00 H new ATOM 0 HG SER A 51 -42.152 -5.181 -0.442 1.00 0.00 H new ATOM 857 N LYS A 52 -45.229 -2.928 -0.550 1.00 0.00 N ATOM 858 CA LYS A 52 -46.356 -2.896 0.415 1.00 0.00 C ATOM 859 C LYS A 52 -45.972 -3.588 1.719 1.00 0.00 C ATOM 860 O LYS A 52 -46.822 -3.924 2.520 1.00 0.00 O ATOM 861 CB LYS A 52 -47.565 -3.630 -0.200 1.00 0.00 C ATOM 862 CG LYS A 52 -47.153 -4.294 -1.516 1.00 0.00 C ATOM 863 CD LYS A 52 -48.348 -5.067 -2.078 1.00 0.00 C ATOM 864 CE LYS A 52 -47.956 -5.693 -3.418 1.00 0.00 C ATOM 865 NZ LYS A 52 -49.140 -6.336 -4.056 1.00 0.00 N ATOM 0 H LYS A 52 -45.341 -3.568 -1.336 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.604 -1.856 0.627 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -47.939 -4.381 0.496 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -48.378 -2.926 -0.376 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -46.822 -3.540 -2.231 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -46.312 -4.968 -1.351 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -48.657 -5.842 -1.377 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -49.199 -4.399 -2.210 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -47.549 -4.928 -4.079 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -47.170 -6.433 -3.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -48.859 -6.757 -4.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -49.511 -7.079 -3.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -49.878 -5.621 -4.219 1.00 0.00 H new ATOM 879 N ALA A 53 -44.696 -3.786 1.910 1.00 0.00 N ATOM 880 CA ALA A 53 -44.243 -4.452 3.155 1.00 0.00 C ATOM 881 C ALA A 53 -44.809 -3.745 4.381 1.00 0.00 C ATOM 882 O ALA A 53 -45.598 -4.308 5.115 1.00 0.00 O ATOM 883 CB ALA A 53 -42.710 -4.388 3.210 1.00 0.00 C ATOM 0 H ALA A 53 -43.956 -3.517 1.261 1.00 0.00 H new ATOM 0 HA ALA A 53 -44.591 -5.485 3.154 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -42.358 -4.874 4.120 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -42.293 -4.899 2.342 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.389 -3.346 3.207 1.00 0.00 H new ATOM 889 N HIS A 54 -44.397 -2.523 4.584 1.00 0.00 N ATOM 890 CA HIS A 54 -44.900 -1.771 5.751 1.00 0.00 C ATOM 891 C HIS A 54 -44.560 -0.292 5.644 1.00 0.00 C ATOM 892 O HIS A 54 -43.468 0.124 5.978 1.00 0.00 O ATOM 893 CB HIS A 54 -44.235 -2.338 7.003 1.00 0.00 C ATOM 894 CG HIS A 54 -42.778 -2.682 6.698 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.361 -3.838 6.350 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.634 -1.892 6.776 1.00 0.00 C ATOM 897 CE1 HIS A 54 -41.092 -3.845 6.212 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.590 -2.665 6.461 1.00 0.00 N ATOM 0 H HIS A 54 -43.736 -2.021 3.991 1.00 0.00 H new ATOM 0 HA HIS A 54 -45.985 -1.870 5.795 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.286 -1.612 7.814 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.767 -3.228 7.338 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -42.962 -4.648 6.202 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.597 -0.846 7.042 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.511 -4.710 5.928 1.00 0.00 H new ATOM 906 N SER A 55 -45.503 0.478 5.180 1.00 0.00 N ATOM 907 CA SER A 55 -45.255 1.933 5.043 1.00 0.00 C ATOM 908 C SER A 55 -46.538 2.725 5.278 1.00 0.00 C ATOM 909 O SER A 55 -46.911 2.985 6.405 1.00 0.00 O ATOM 910 CB SER A 55 -44.757 2.207 3.617 1.00 0.00 C ATOM 911 OG SER A 55 -45.657 1.485 2.790 1.00 0.00 O ATOM 0 H SER A 55 -46.429 0.162 4.892 1.00 0.00 H new ATOM 0 HA SER A 55 -44.515 2.240 5.782 1.00 0.00 H new ATOM 0 HB2 SER A 55 -44.772 3.272 3.387 1.00 0.00 H new ATOM 0 HB3 SER A 55 -43.731 1.866 3.481 1.00 0.00 H new ATOM 0 HG SER A 55 -45.408 1.609 1.850 1.00 0.00 H new