USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=16 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 NoAdj-H: A 31 HIS HD1 : A 31 HIS ND1 : A 87 ZNZN :(H bumps) USER MOD Set 1.1: A 52 HIS : no HD1:sc= 0.898 K(o=2,f=-5.5!) USER MOD Set 1.2: A 62 TYR OH : rot 127:sc= 1.21 USER MOD Set 1.3: A 66 TYR OH : rot 180:sc= -0.0688 USER MOD Single : A 9 LYS NZ :NH3+ 156:sc= 1.15 (180deg=0.451) USER MOD Single : A 15 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0329) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.374! X(o=-0.37!,f=-0.8) USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.505 X(o=-0.51,f=-0.7) USER MOD Single : A 29 SER OG : rot 132:sc= -1.66! USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 100:sc= 1.25 USER MOD Single : A 36 HIS : no HD1:sc= -0.285 X(o=-0.28,f=0.0088) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -138:sc= -2.1! (180deg=-4.67!) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot -131:sc= 1.43 USER MOD Single : A 54 SER OG : rot -169:sc= -1.97! USER MOD Single : A 57 TYR OH : rot 151:sc=0.000323 USER MOD Single : A 59 LYS NZ :NH3+ -118:sc= -0.241 (180deg=-1.75!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 7 -19.662 0.277 6.740 1.00 1.63 N ATOM 2 CA GLY A 7 -19.504 1.367 5.801 1.00 1.22 C ATOM 3 C GLY A 7 -18.407 2.315 6.231 1.00 1.06 C ATOM 4 O GLY A 7 -18.676 3.390 6.769 1.00 1.31 O ATOM 0 HA2 GLY A 7 -19.274 0.967 4.813 1.00 1.22 H new ATOM 0 HA3 GLY A 7 -20.444 1.912 5.713 1.00 1.22 H new ATOM 8 N ALA A 8 -17.172 1.909 6.000 1.00 0.78 N ATOM 9 CA ALA A 8 -16.018 2.696 6.401 1.00 0.71 C ATOM 10 C ALA A 8 -15.379 3.348 5.187 1.00 0.62 C ATOM 11 O ALA A 8 -15.946 3.325 4.098 1.00 0.61 O ATOM 12 CB ALA A 8 -15.011 1.810 7.116 1.00 0.79 C ATOM 0 H ALA A 8 -16.940 1.032 5.533 1.00 0.78 H new ATOM 0 HA ALA A 8 -16.344 3.481 7.084 1.00 0.71 H new ATOM 0 HB1 ALA A 8 -14.149 2.406 7.414 1.00 0.79 H new ATOM 0 HB2 ALA A 8 -15.474 1.374 8.001 1.00 0.79 H new ATOM 0 HB3 ALA A 8 -14.687 1.013 6.446 1.00 0.79 H new ATOM 18 N LYS A 9 -14.214 3.938 5.367 1.00 0.61 N ATOM 19 CA LYS A 9 -13.472 4.489 4.251 1.00 0.57 C ATOM 20 C LYS A 9 -12.130 3.796 4.173 1.00 0.52 C ATOM 21 O LYS A 9 -11.521 3.497 5.201 1.00 0.59 O ATOM 22 CB LYS A 9 -13.280 6.004 4.384 1.00 0.68 C ATOM 23 CG LYS A 9 -12.457 6.429 5.593 1.00 1.33 C ATOM 24 CD LYS A 9 -12.024 7.885 5.488 1.00 1.76 C ATOM 25 CE LYS A 9 -11.084 8.103 4.307 1.00 1.79 C ATOM 26 NZ LYS A 9 -10.730 9.536 4.135 1.00 2.42 N ATOM 0 H LYS A 9 -13.761 4.048 6.274 1.00 0.61 H new ATOM 0 HA LYS A 9 -14.040 4.319 3.337 1.00 0.57 H new ATOM 0 HB2 LYS A 9 -12.797 6.378 3.481 1.00 0.68 H new ATOM 0 HB3 LYS A 9 -14.260 6.479 4.441 1.00 0.68 H new ATOM 0 HG2 LYS A 9 -13.042 6.287 6.501 1.00 1.33 H new ATOM 0 HG3 LYS A 9 -11.577 5.792 5.678 1.00 1.33 H new ATOM 0 HD2 LYS A 9 -12.903 8.520 5.377 1.00 1.76 H new ATOM 0 HD3 LYS A 9 -11.527 8.186 6.410 1.00 1.76 H new ATOM 0 HE2 LYS A 9 -10.175 7.520 4.455 1.00 1.79 H new ATOM 0 HE3 LYS A 9 -11.555 7.734 3.396 1.00 1.79 H new ATOM 0 HZ1 LYS A 9 -9.824 9.612 3.630 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 -11.473 10.014 3.587 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 -10.644 9.987 5.068 1.00 2.42 H new ATOM 40 N CYS A 10 -11.696 3.504 2.959 1.00 0.45 N ATOM 41 CA CYS A 10 -10.438 2.849 2.735 1.00 0.43 C ATOM 42 C CYS A 10 -9.301 3.587 3.422 1.00 0.55 C ATOM 43 O CYS A 10 -9.199 4.811 3.348 1.00 0.63 O ATOM 44 CB CYS A 10 -10.184 2.767 1.237 1.00 0.39 C ATOM 45 SG CYS A 10 -8.786 1.712 0.775 1.00 0.42 S ATOM 0 H CYS A 10 -12.213 3.718 2.106 1.00 0.45 H new ATOM 0 HA CYS A 10 -10.482 1.846 3.160 1.00 0.43 H new ATOM 0 HB2 CYS A 10 -11.083 2.393 0.748 1.00 0.39 H new ATOM 0 HB3 CYS A 10 -10.007 3.772 0.855 1.00 0.39 H new ATOM 50 N GLY A 11 -8.464 2.830 4.103 1.00 0.61 N ATOM 51 CA GLY A 11 -7.247 3.373 4.656 1.00 0.74 C ATOM 52 C GLY A 11 -6.169 3.509 3.599 1.00 0.76 C ATOM 53 O GLY A 11 -4.983 3.404 3.894 1.00 0.91 O ATOM 0 H GLY A 11 -8.608 1.837 4.285 1.00 0.61 H new ATOM 0 HA2 GLY A 11 -7.450 4.349 5.098 1.00 0.74 H new ATOM 0 HA3 GLY A 11 -6.891 2.728 5.459 1.00 0.74 H new ATOM 57 N ALA A 12 -6.595 3.707 2.362 1.00 0.67 N ATOM 58 CA ALA A 12 -5.693 3.944 1.248 1.00 0.75 C ATOM 59 C ALA A 12 -6.369 4.855 0.235 1.00 0.75 C ATOM 60 O ALA A 12 -5.885 5.955 -0.050 1.00 0.94 O ATOM 61 CB ALA A 12 -5.284 2.634 0.594 1.00 0.74 C ATOM 0 H ALA A 12 -7.581 3.708 2.102 1.00 0.67 H new ATOM 0 HA ALA A 12 -4.790 4.427 1.622 1.00 0.75 H new ATOM 0 HB1 ALA A 12 -4.609 2.838 -0.237 1.00 0.74 H new ATOM 0 HB2 ALA A 12 -4.779 2.004 1.326 1.00 0.74 H new ATOM 0 HB3 ALA A 12 -6.171 2.120 0.223 1.00 0.74 H new ATOM 67 N CYS A 13 -7.501 4.398 -0.287 1.00 0.60 N ATOM 68 CA CYS A 13 -8.290 5.194 -1.211 1.00 0.62 C ATOM 69 C CYS A 13 -9.176 6.157 -0.431 1.00 0.65 C ATOM 70 O CYS A 13 -9.426 5.965 0.752 1.00 0.77 O ATOM 71 CB CYS A 13 -9.200 4.303 -2.066 1.00 0.64 C ATOM 72 SG CYS A 13 -8.435 2.788 -2.731 1.00 0.57 S ATOM 0 H CYS A 13 -7.891 3.478 -0.084 1.00 0.60 H new ATOM 0 HA CYS A 13 -7.600 5.737 -1.857 1.00 0.62 H new ATOM 0 HB2 CYS A 13 -10.064 4.017 -1.466 1.00 0.64 H new ATOM 0 HB3 CYS A 13 -9.574 4.895 -2.902 1.00 0.64 H new ATOM 77 N GLU A 14 -9.658 7.187 -1.104 1.00 0.67 N ATOM 78 CA GLU A 14 -10.705 8.027 -0.541 1.00 0.72 C ATOM 79 C GLU A 14 -12.065 7.461 -0.926 1.00 0.67 C ATOM 80 O GLU A 14 -13.067 8.175 -0.995 1.00 0.79 O ATOM 81 CB GLU A 14 -10.564 9.475 -1.015 1.00 0.86 C ATOM 82 CG GLU A 14 -9.488 10.249 -0.286 1.00 1.40 C ATOM 83 CD GLU A 14 -9.782 10.373 1.194 1.00 2.08 C ATOM 84 OE1 GLU A 14 -10.720 11.115 1.556 1.00 2.67 O ATOM 85 OE2 GLU A 14 -9.089 9.728 2.003 1.00 2.73 O ATOM 0 H GLU A 14 -9.345 7.462 -2.035 1.00 0.67 H new ATOM 0 HA GLU A 14 -10.611 8.030 0.545 1.00 0.72 H new ATOM 0 HB2 GLU A 14 -10.343 9.479 -2.082 1.00 0.86 H new ATOM 0 HB3 GLU A 14 -11.518 9.986 -0.885 1.00 0.86 H new ATOM 0 HG2 GLU A 14 -8.528 9.753 -0.424 1.00 1.40 H new ATOM 0 HG3 GLU A 14 -9.398 11.244 -0.722 1.00 1.40 H new ATOM 92 N LYS A 15 -12.074 6.161 -1.189 1.00 0.58 N ATOM 93 CA LYS A 15 -13.277 5.448 -1.569 1.00 0.57 C ATOM 94 C LYS A 15 -13.852 4.738 -0.350 1.00 0.51 C ATOM 95 O LYS A 15 -13.125 4.402 0.590 1.00 0.56 O ATOM 96 CB LYS A 15 -12.972 4.421 -2.669 1.00 0.59 C ATOM 97 CG LYS A 15 -12.204 4.973 -3.867 1.00 0.72 C ATOM 98 CD LYS A 15 -12.911 6.156 -4.512 1.00 1.27 C ATOM 99 CE LYS A 15 -12.301 6.503 -5.865 1.00 1.74 C ATOM 100 NZ LYS A 15 -10.842 6.799 -5.776 1.00 2.39 N ATOM 0 H LYS A 15 -11.242 5.573 -1.143 1.00 0.58 H new ATOM 0 HA LYS A 15 -14.003 6.164 -1.955 1.00 0.57 H new ATOM 0 HB2 LYS A 15 -12.398 3.603 -2.233 1.00 0.59 H new ATOM 0 HB3 LYS A 15 -13.912 3.998 -3.022 1.00 0.59 H new ATOM 0 HG2 LYS A 15 -11.208 5.278 -3.547 1.00 0.72 H new ATOM 0 HG3 LYS A 15 -12.073 4.183 -4.607 1.00 0.72 H new ATOM 0 HD2 LYS A 15 -13.969 5.924 -4.637 1.00 1.27 H new ATOM 0 HD3 LYS A 15 -12.850 7.021 -3.852 1.00 1.27 H new ATOM 0 HE2 LYS A 15 -12.458 5.673 -6.554 1.00 1.74 H new ATOM 0 HE3 LYS A 15 -12.819 7.367 -6.282 1.00 1.74 H new ATOM 0 HZ1 LYS A 15 -10.504 7.159 -6.691 1.00 2.39 H new ATOM 0 HZ2 LYS A 15 -10.677 7.515 -5.040 1.00 2.39 H new ATOM 0 HZ3 LYS A 15 -10.325 5.929 -5.534 1.00 2.39 H new ATOM 114 N THR A 16 -15.151 4.510 -0.371 1.00 0.51 N ATOM 115 CA THR A 16 -15.831 3.851 0.728 1.00 0.52 C ATOM 116 C THR A 16 -15.551 2.347 0.712 1.00 0.44 C ATOM 117 O THR A 16 -15.650 1.699 -0.332 1.00 0.43 O ATOM 118 CB THR A 16 -17.342 4.100 0.645 1.00 0.63 C ATOM 119 OG1 THR A 16 -17.594 5.505 0.506 1.00 1.00 O ATOM 120 CG2 THR A 16 -18.060 3.581 1.880 1.00 1.09 C ATOM 0 H THR A 16 -15.761 4.774 -1.144 1.00 0.51 H new ATOM 0 HA THR A 16 -15.452 4.267 1.662 1.00 0.52 H new ATOM 0 HB THR A 16 -17.723 3.563 -0.224 1.00 0.63 H new ATOM 0 HG1 THR A 16 -18.560 5.660 0.452 1.00 1.00 H new ATOM 0 HG21 THR A 16 -19.129 3.774 1.788 1.00 1.09 H new ATOM 0 HG22 THR A 16 -17.892 2.508 1.975 1.00 1.09 H new ATOM 0 HG23 THR A 16 -17.675 4.088 2.765 1.00 1.09 H new ATOM 128 N VAL A 17 -15.175 1.805 1.864 1.00 0.44 N ATOM 129 CA VAL A 17 -14.968 0.371 1.999 1.00 0.41 C ATOM 130 C VAL A 17 -16.247 -0.285 2.487 1.00 0.45 C ATOM 131 O VAL A 17 -16.938 0.248 3.355 1.00 0.53 O ATOM 132 CB VAL A 17 -13.808 0.027 2.968 1.00 0.41 C ATOM 133 CG1 VAL A 17 -13.832 -1.443 3.362 1.00 0.46 C ATOM 134 CG2 VAL A 17 -12.475 0.349 2.328 1.00 0.45 C ATOM 0 H VAL A 17 -15.008 2.338 2.717 1.00 0.44 H new ATOM 0 HA VAL A 17 -14.695 -0.011 1.015 1.00 0.41 H new ATOM 0 HB VAL A 17 -13.941 0.631 3.866 1.00 0.41 H new ATOM 0 HG11 VAL A 17 -13.006 -1.651 4.042 1.00 0.46 H new ATOM 0 HG12 VAL A 17 -14.776 -1.672 3.857 1.00 0.46 H new ATOM 0 HG13 VAL A 17 -13.732 -2.061 2.469 1.00 0.46 H new ATOM 0 HG21 VAL A 17 -11.670 0.102 3.020 1.00 0.45 H new ATOM 0 HG22 VAL A 17 -12.360 -0.234 1.414 1.00 0.45 H new ATOM 0 HG23 VAL A 17 -12.434 1.411 2.088 1.00 0.45 H new ATOM 144 N TYR A 18 -16.569 -1.428 1.911 1.00 0.47 N ATOM 145 CA TYR A 18 -17.745 -2.166 2.318 1.00 0.56 C ATOM 146 C TYR A 18 -17.347 -3.570 2.716 1.00 0.58 C ATOM 147 O TYR A 18 -16.204 -3.978 2.511 1.00 0.60 O ATOM 148 CB TYR A 18 -18.770 -2.233 1.182 1.00 0.66 C ATOM 149 CG TYR A 18 -19.341 -0.896 0.774 1.00 0.76 C ATOM 150 CD1 TYR A 18 -20.355 -0.300 1.510 1.00 1.23 C ATOM 151 CD2 TYR A 18 -18.853 -0.222 -0.339 1.00 1.28 C ATOM 152 CE1 TYR A 18 -20.868 0.930 1.150 1.00 1.37 C ATOM 153 CE2 TYR A 18 -19.362 1.007 -0.708 1.00 1.41 C ATOM 154 CZ TYR A 18 -20.416 1.547 -0.002 1.00 1.14 C ATOM 155 OH TYR A 18 -20.870 2.814 -0.314 1.00 1.36 O ATOM 0 H TYR A 18 -16.032 -1.863 1.161 1.00 0.47 H new ATOM 0 HA TYR A 18 -18.198 -1.651 3.165 1.00 0.56 H new ATOM 0 HB2 TYR A 18 -18.301 -2.694 0.313 1.00 0.66 H new ATOM 0 HB3 TYR A 18 -19.588 -2.886 1.486 1.00 0.66 H new ATOM 0 HD1 TYR A 18 -20.749 -0.807 2.379 1.00 1.23 H new ATOM 0 HD2 TYR A 18 -18.062 -0.667 -0.925 1.00 1.28 H new ATOM 0 HE1 TYR A 18 -21.617 1.407 1.764 1.00 1.37 H new ATOM 0 HE2 TYR A 18 -18.937 1.542 -1.544 1.00 1.41 H new ATOM 0 HH TYR A 18 -20.460 3.111 -1.153 1.00 1.36 H new ATOM 165 N HIS A 19 -18.299 -4.316 3.257 1.00 0.68 N ATOM 166 CA HIS A 19 -18.098 -5.735 3.538 1.00 0.77 C ATOM 167 C HIS A 19 -17.844 -6.494 2.231 1.00 0.74 C ATOM 168 O HIS A 19 -17.488 -7.671 2.235 1.00 0.84 O ATOM 169 CB HIS A 19 -19.297 -6.330 4.296 1.00 0.96 C ATOM 170 CG HIS A 19 -20.590 -6.362 3.524 1.00 1.40 C ATOM 171 ND1 HIS A 19 -21.030 -7.473 2.840 1.00 2.25 N ATOM 172 CD2 HIS A 19 -21.551 -5.420 3.354 1.00 1.83 C ATOM 173 CE1 HIS A 19 -22.197 -7.214 2.283 1.00 2.69 C ATOM 174 NE2 HIS A 19 -22.539 -5.976 2.582 1.00 2.37 N ATOM 0 H HIS A 19 -19.222 -3.964 3.512 1.00 0.68 H new ATOM 0 HA HIS A 19 -17.224 -5.839 4.181 1.00 0.77 H new ATOM 0 HB2 HIS A 19 -19.047 -7.347 4.598 1.00 0.96 H new ATOM 0 HB3 HIS A 19 -19.451 -5.755 5.209 1.00 0.96 H new ATOM 0 HD2 HIS A 19 -21.540 -4.417 3.753 1.00 1.83 H new ATOM 0 HE1 HIS A 19 -22.776 -7.901 1.683 1.00 2.69 H new ATOM 0 HE2 HIS A 19 -23.397 -5.509 2.288 1.00 2.37 H new ATOM 183 N ALA A 20 -18.060 -5.801 1.118 1.00 0.68 N ATOM 184 CA ALA A 20 -17.802 -6.335 -0.209 1.00 0.76 C ATOM 185 C ALA A 20 -16.329 -6.689 -0.405 1.00 0.67 C ATOM 186 O ALA A 20 -16.010 -7.785 -0.863 1.00 0.86 O ATOM 187 CB ALA A 20 -18.236 -5.328 -1.260 1.00 0.86 C ATOM 0 H ALA A 20 -18.421 -4.847 1.114 1.00 0.68 H new ATOM 0 HA ALA A 20 -18.378 -7.254 -0.316 1.00 0.76 H new ATOM 0 HB1 ALA A 20 -18.041 -5.732 -2.253 1.00 0.86 H new ATOM 0 HB2 ALA A 20 -19.302 -5.127 -1.153 1.00 0.86 H new ATOM 0 HB3 ALA A 20 -17.677 -4.401 -1.129 1.00 0.86 H new ATOM 193 N GLU A 21 -15.424 -5.772 -0.062 1.00 0.49 N ATOM 194 CA GLU A 21 -14.006 -6.009 -0.315 1.00 0.51 C ATOM 195 C GLU A 21 -13.111 -5.433 0.784 1.00 0.42 C ATOM 196 O GLU A 21 -12.132 -4.743 0.503 1.00 0.49 O ATOM 197 CB GLU A 21 -13.595 -5.470 -1.700 1.00 0.70 C ATOM 198 CG GLU A 21 -13.541 -3.951 -1.868 1.00 0.80 C ATOM 199 CD GLU A 21 -13.260 -3.578 -3.307 1.00 1.82 C ATOM 200 OE1 GLU A 21 -12.114 -3.768 -3.763 1.00 2.86 O ATOM 201 OE2 GLU A 21 -14.176 -3.056 -3.979 1.00 1.92 O ATOM 0 H GLU A 21 -15.641 -4.879 0.381 1.00 0.49 H new ATOM 0 HA GLU A 21 -13.860 -7.089 -0.307 1.00 0.51 H new ATOM 0 HB2 GLU A 21 -12.611 -5.872 -1.941 1.00 0.70 H new ATOM 0 HB3 GLU A 21 -14.292 -5.867 -2.438 1.00 0.70 H new ATOM 0 HG2 GLU A 21 -14.487 -3.512 -1.552 1.00 0.80 H new ATOM 0 HG3 GLU A 21 -12.766 -3.537 -1.223 1.00 0.80 H new ATOM 208 N GLU A 22 -13.424 -5.750 2.031 1.00 0.38 N ATOM 209 CA GLU A 22 -12.639 -5.248 3.152 1.00 0.35 C ATOM 210 C GLU A 22 -11.493 -6.193 3.508 1.00 0.37 C ATOM 211 O GLU A 22 -11.684 -7.406 3.632 1.00 0.49 O ATOM 212 CB GLU A 22 -13.517 -5.048 4.392 1.00 0.43 C ATOM 213 CG GLU A 22 -12.710 -4.696 5.635 1.00 0.47 C ATOM 214 CD GLU A 22 -13.547 -4.597 6.888 1.00 0.66 C ATOM 215 OE1 GLU A 22 -14.211 -5.590 7.241 1.00 1.28 O ATOM 216 OE2 GLU A 22 -13.575 -3.510 7.507 1.00 1.12 O ATOM 0 H GLU A 22 -14.209 -6.347 2.293 1.00 0.38 H new ATOM 0 HA GLU A 22 -12.224 -4.290 2.838 1.00 0.35 H new ATOM 0 HB2 GLU A 22 -14.239 -4.255 4.196 1.00 0.43 H new ATOM 0 HB3 GLU A 22 -14.086 -5.958 4.579 1.00 0.43 H new ATOM 0 HG2 GLU A 22 -11.937 -5.450 5.782 1.00 0.47 H new ATOM 0 HG3 GLU A 22 -12.201 -3.746 5.471 1.00 0.47 H new ATOM 223 N ILE A 23 -10.304 -5.628 3.647 1.00 0.33 N ATOM 224 CA ILE A 23 -9.178 -6.321 4.256 1.00 0.35 C ATOM 225 C ILE A 23 -8.580 -5.433 5.340 1.00 0.37 C ATOM 226 O ILE A 23 -8.099 -4.337 5.056 1.00 0.41 O ATOM 227 CB ILE A 23 -8.076 -6.660 3.224 1.00 0.38 C ATOM 228 CG1 ILE A 23 -8.570 -7.695 2.213 1.00 0.53 C ATOM 229 CG2 ILE A 23 -6.834 -7.182 3.931 1.00 0.78 C ATOM 230 CD1 ILE A 23 -7.675 -7.836 1.000 1.00 0.83 C ATOM 0 H ILE A 23 -10.092 -4.678 3.342 1.00 0.33 H new ATOM 0 HA ILE A 23 -9.547 -7.258 4.673 1.00 0.35 H new ATOM 0 HB ILE A 23 -7.826 -5.745 2.687 1.00 0.38 H new ATOM 0 HG12 ILE A 23 -8.652 -8.663 2.708 1.00 0.53 H new ATOM 0 HG13 ILE A 23 -9.572 -7.419 1.884 1.00 0.53 H new ATOM 0 HG21 ILE A 23 -6.067 -7.417 3.193 1.00 0.78 H new ATOM 0 HG22 ILE A 23 -6.458 -6.422 4.616 1.00 0.78 H new ATOM 0 HG23 ILE A 23 -7.086 -8.082 4.491 1.00 0.78 H new ATOM 0 HD11 ILE A 23 -8.089 -8.588 0.328 1.00 0.83 H new ATOM 0 HD12 ILE A 23 -7.613 -6.880 0.481 1.00 0.83 H new ATOM 0 HD13 ILE A 23 -6.678 -8.142 1.317 1.00 0.83 H new ATOM 242 N GLN A 24 -8.598 -5.898 6.575 1.00 0.42 N ATOM 243 CA GLN A 24 -8.052 -5.122 7.670 1.00 0.47 C ATOM 244 C GLN A 24 -6.634 -5.567 7.977 1.00 0.46 C ATOM 245 O GLN A 24 -6.413 -6.630 8.557 1.00 0.54 O ATOM 246 CB GLN A 24 -8.934 -5.227 8.915 1.00 0.60 C ATOM 247 CG GLN A 24 -10.233 -4.445 8.803 1.00 0.82 C ATOM 248 CD GLN A 24 -11.069 -4.513 10.068 1.00 1.11 C ATOM 249 OE1 GLN A 24 -10.538 -4.670 11.169 1.00 1.79 O ATOM 250 NE2 GLN A 24 -12.378 -4.371 9.927 1.00 1.59 N ATOM 0 H GLN A 24 -8.983 -6.804 6.843 1.00 0.42 H new ATOM 0 HA GLN A 24 -8.030 -4.075 7.366 1.00 0.47 H new ATOM 0 HB2 GLN A 24 -9.165 -6.276 9.100 1.00 0.60 H new ATOM 0 HB3 GLN A 24 -8.375 -4.867 9.779 1.00 0.60 H new ATOM 0 HG2 GLN A 24 -10.007 -3.403 8.578 1.00 0.82 H new ATOM 0 HG3 GLN A 24 -10.815 -4.833 7.967 1.00 0.82 H new ATOM 0 HE21 GLN A 24 -12.780 -4.243 8.998 1.00 1.59 H new ATOM 0 HE22 GLN A 24 -12.984 -4.390 10.747 1.00 1.59 H new ATOM 259 N CYS A 25 -5.678 -4.752 7.570 1.00 0.44 N ATOM 260 CA CYS A 25 -4.277 -5.045 7.794 1.00 0.48 C ATOM 261 C CYS A 25 -3.749 -4.214 8.956 1.00 0.50 C ATOM 262 O CYS A 25 -3.596 -2.992 8.834 1.00 0.57 O ATOM 263 CB CYS A 25 -3.462 -4.765 6.528 1.00 0.57 C ATOM 264 SG CYS A 25 -1.701 -5.146 6.677 1.00 0.92 S ATOM 0 H CYS A 25 -5.850 -3.875 7.079 1.00 0.44 H new ATOM 0 HA CYS A 25 -4.177 -6.102 8.042 1.00 0.48 H new ATOM 0 HB2 CYS A 25 -3.879 -5.346 5.706 1.00 0.57 H new ATOM 0 HB3 CYS A 25 -3.573 -3.713 6.264 1.00 0.57 H new ATOM 0 HG CYS A 25 -1.102 -4.877 5.555 1.00 0.92 H new ATOM 270 N ASN A 26 -3.514 -4.885 10.085 1.00 0.57 N ATOM 271 CA ASN A 26 -2.957 -4.267 11.294 1.00 0.68 C ATOM 272 C ASN A 26 -3.952 -3.303 11.943 1.00 0.76 C ATOM 273 O ASN A 26 -4.465 -3.570 13.027 1.00 1.38 O ATOM 274 CB ASN A 26 -1.632 -3.552 10.988 1.00 0.83 C ATOM 275 CG ASN A 26 -0.951 -3.006 12.233 1.00 1.26 C ATOM 276 OD1 ASN A 26 -1.108 -3.540 13.332 1.00 2.06 O ATOM 277 ND2 ASN A 26 -0.177 -1.943 12.064 1.00 1.27 N ATOM 0 H ASN A 26 -3.706 -5.881 10.189 1.00 0.57 H new ATOM 0 HA ASN A 26 -2.758 -5.068 12.006 1.00 0.68 H new ATOM 0 HB2 ASN A 26 -0.958 -4.247 10.487 1.00 0.83 H new ATOM 0 HB3 ASN A 26 -1.819 -2.733 10.294 1.00 0.83 H new ATOM 0 HD21 ASN A 26 0.315 -1.538 12.861 1.00 1.27 H new ATOM 0 HD22 ASN A 26 -0.073 -1.530 11.137 1.00 1.27 H new ATOM 284 N GLY A 27 -4.224 -2.193 11.274 1.00 0.68 N ATOM 285 CA GLY A 27 -5.156 -1.219 11.804 1.00 0.78 C ATOM 286 C GLY A 27 -5.793 -0.372 10.719 1.00 0.67 C ATOM 287 O GLY A 27 -6.410 0.650 11.006 1.00 0.97 O ATOM 0 H GLY A 27 -3.815 -1.949 10.372 1.00 0.68 H new ATOM 0 HA2 GLY A 27 -5.937 -1.735 12.363 1.00 0.78 H new ATOM 0 HA3 GLY A 27 -4.636 -0.570 12.509 1.00 0.78 H new ATOM 291 N ARG A 28 -5.646 -0.793 9.469 1.00 0.62 N ATOM 292 CA ARG A 28 -6.212 -0.052 8.347 1.00 0.57 C ATOM 293 C ARG A 28 -7.081 -0.965 7.498 1.00 0.47 C ATOM 294 O ARG A 28 -6.705 -2.104 7.223 1.00 0.47 O ATOM 295 CB ARG A 28 -5.102 0.554 7.484 1.00 0.70 C ATOM 296 CG ARG A 28 -4.216 1.532 8.233 1.00 1.31 C ATOM 297 CD ARG A 28 -3.019 1.969 7.400 1.00 1.76 C ATOM 298 NE ARG A 28 -3.372 2.875 6.306 1.00 2.35 N ATOM 299 CZ ARG A 28 -2.739 4.030 6.071 1.00 3.10 C ATOM 300 NH1 ARG A 28 -1.779 4.443 6.886 1.00 3.50 N ATOM 301 NH2 ARG A 28 -3.074 4.778 5.031 1.00 3.92 N ATOM 0 H ARG A 28 -5.142 -1.640 9.206 1.00 0.62 H new ATOM 0 HA ARG A 28 -6.825 0.756 8.747 1.00 0.57 H new ATOM 0 HB2 ARG A 28 -4.484 -0.250 7.084 1.00 0.70 H new ATOM 0 HB3 ARG A 28 -5.553 1.064 6.632 1.00 0.70 H new ATOM 0 HG2 ARG A 28 -4.800 2.408 8.516 1.00 1.31 H new ATOM 0 HG3 ARG A 28 -3.866 1.071 9.157 1.00 1.31 H new ATOM 0 HD2 ARG A 28 -2.294 2.460 8.049 1.00 1.76 H new ATOM 0 HD3 ARG A 28 -2.531 1.086 6.988 1.00 1.76 H new ATOM 0 HE ARG A 28 -4.141 2.612 5.690 1.00 2.35 H new ATOM 0 HH11 ARG A 28 -1.520 3.880 7.696 1.00 3.50 H new ATOM 0 HH12 ARG A 28 -1.299 5.324 6.703 1.00 3.50 H new ATOM 0 HH21 ARG A 28 -3.819 4.475 4.403 1.00 3.92 H new ATOM 0 HH22 ARG A 28 -2.587 5.658 4.858 1.00 3.92 H new ATOM 315 N SER A 29 -8.242 -0.470 7.100 1.00 0.47 N ATOM 316 CA SER A 29 -9.154 -1.237 6.268 1.00 0.42 C ATOM 317 C SER A 29 -8.961 -0.858 4.805 1.00 0.38 C ATOM 318 O SER A 29 -9.208 0.280 4.411 1.00 0.47 O ATOM 319 CB SER A 29 -10.602 -0.996 6.707 1.00 0.49 C ATOM 320 OG SER A 29 -11.510 -1.821 5.999 1.00 0.72 O ATOM 0 H SER A 29 -8.576 0.463 7.341 1.00 0.47 H new ATOM 0 HA SER A 29 -8.937 -2.299 6.383 1.00 0.42 H new ATOM 0 HB2 SER A 29 -10.694 -1.187 7.776 1.00 0.49 H new ATOM 0 HB3 SER A 29 -10.861 0.051 6.547 1.00 0.49 H new ATOM 0 HG SER A 29 -12.123 -2.250 6.631 1.00 0.72 H new ATOM 326 N PHE A 30 -8.486 -1.807 4.021 1.00 0.33 N ATOM 327 CA PHE A 30 -8.217 -1.589 2.608 1.00 0.34 C ATOM 328 C PHE A 30 -9.230 -2.347 1.766 1.00 0.33 C ATOM 329 O PHE A 30 -9.913 -3.241 2.264 1.00 0.39 O ATOM 330 CB PHE A 30 -6.814 -2.089 2.244 1.00 0.39 C ATOM 331 CG PHE A 30 -5.694 -1.443 3.011 1.00 0.42 C ATOM 332 CD1 PHE A 30 -5.154 -0.237 2.595 1.00 1.16 C ATOM 333 CD2 PHE A 30 -5.199 -2.035 4.159 1.00 1.02 C ATOM 334 CE1 PHE A 30 -4.136 0.363 3.308 1.00 1.20 C ATOM 335 CE2 PHE A 30 -4.181 -1.440 4.878 1.00 1.04 C ATOM 336 CZ PHE A 30 -3.604 -0.259 4.404 1.00 0.54 C ATOM 0 H PHE A 30 -8.275 -2.751 4.343 1.00 0.33 H new ATOM 0 HA PHE A 30 -8.287 -0.519 2.411 1.00 0.34 H new ATOM 0 HB2 PHE A 30 -6.774 -3.166 2.408 1.00 0.39 H new ATOM 0 HB3 PHE A 30 -6.649 -1.923 1.179 1.00 0.39 H new ATOM 0 HD1 PHE A 30 -5.534 0.239 1.703 1.00 1.16 H new ATOM 0 HD2 PHE A 30 -5.613 -2.973 4.497 1.00 1.02 H new ATOM 0 HE1 PHE A 30 -3.758 1.327 3.000 1.00 1.20 H new ATOM 0 HE2 PHE A 30 -3.834 -1.884 5.799 1.00 1.04 H new ATOM 0 HZ PHE A 30 -2.742 0.161 4.901 1.00 0.54 H new ATOM 346 N HIS A 31 -9.329 -1.984 0.496 1.00 0.30 N ATOM 347 CA HIS A 31 -10.085 -2.791 -0.457 1.00 0.30 C ATOM 348 C HIS A 31 -9.230 -3.967 -0.917 1.00 0.32 C ATOM 349 O HIS A 31 -8.007 -3.937 -0.795 1.00 0.36 O ATOM 350 CB HIS A 31 -10.493 -1.988 -1.696 1.00 0.34 C ATOM 351 CG HIS A 31 -11.369 -0.814 -1.421 1.00 0.35 C ATOM 352 ND1 HIS A 31 -10.964 0.465 -1.716 1.00 0.37 N ATOM 353 CD2 HIS A 31 -12.632 -0.783 -0.928 1.00 0.52 C ATOM 354 CE1 HIS A 31 -11.990 1.239 -1.398 1.00 0.41 C ATOM 355 NE2 HIS A 31 -13.022 0.526 -0.917 1.00 0.53 N ATOM 0 H HIS A 31 -8.902 -1.146 0.102 1.00 0.30 H new ATOM 0 HA HIS A 31 -10.987 -3.131 0.051 1.00 0.30 H new ATOM 0 HB2 HIS A 31 -9.591 -1.640 -2.199 1.00 0.34 H new ATOM 0 HB3 HIS A 31 -11.008 -2.653 -2.389 1.00 0.34 H new ATOM 0 HD2 HIS A 31 -13.218 -1.631 -0.606 1.00 0.52 H new ATOM 0 HE1 HIS A 31 -11.997 2.313 -1.511 1.00 0.41 H new ATOM 0 HE2 HIS A 31 -13.922 0.891 -0.604 1.00 0.53 H new ATOM 363 N LYS A 32 -9.869 -4.994 -1.454 1.00 0.37 N ATOM 364 CA LYS A 32 -9.136 -6.104 -2.050 1.00 0.45 C ATOM 365 C LYS A 32 -8.424 -5.647 -3.320 1.00 0.49 C ATOM 366 O LYS A 32 -7.406 -6.215 -3.718 1.00 0.59 O ATOM 367 CB LYS A 32 -10.067 -7.276 -2.365 1.00 0.59 C ATOM 368 CG LYS A 32 -10.756 -7.862 -1.143 1.00 0.88 C ATOM 369 CD LYS A 32 -11.416 -9.192 -1.455 1.00 1.14 C ATOM 370 CE LYS A 32 -12.498 -9.041 -2.503 1.00 1.79 C ATOM 371 NZ LYS A 32 -13.231 -10.314 -2.737 1.00 2.38 N ATOM 0 H LYS A 32 -10.884 -5.084 -1.491 1.00 0.37 H new ATOM 0 HA LYS A 32 -8.394 -6.443 -1.327 1.00 0.45 H new ATOM 0 HB2 LYS A 32 -10.826 -6.944 -3.073 1.00 0.59 H new ATOM 0 HB3 LYS A 32 -9.493 -8.061 -2.857 1.00 0.59 H new ATOM 0 HG2 LYS A 32 -10.027 -7.996 -0.344 1.00 0.88 H new ATOM 0 HG3 LYS A 32 -11.506 -7.161 -0.777 1.00 0.88 H new ATOM 0 HD2 LYS A 32 -10.664 -9.899 -1.806 1.00 1.14 H new ATOM 0 HD3 LYS A 32 -11.846 -9.609 -0.544 1.00 1.14 H new ATOM 0 HE2 LYS A 32 -13.202 -8.270 -2.189 1.00 1.79 H new ATOM 0 HE3 LYS A 32 -12.052 -8.703 -3.438 1.00 1.79 H new ATOM 0 HZ1 LYS A 32 -13.962 -10.165 -3.461 1.00 2.38 H new ATOM 0 HZ2 LYS A 32 -12.565 -11.043 -3.062 1.00 2.38 H new ATOM 0 HZ3 LYS A 32 -13.679 -10.624 -1.851 1.00 2.38 H new ATOM 385 N THR A 33 -8.976 -4.623 -3.959 1.00 0.49 N ATOM 386 CA THR A 33 -8.410 -4.089 -5.187 1.00 0.60 C ATOM 387 C THR A 33 -7.084 -3.369 -4.930 1.00 0.58 C ATOM 388 O THR A 33 -6.109 -3.568 -5.651 1.00 0.78 O ATOM 389 CB THR A 33 -9.396 -3.110 -5.859 1.00 0.69 C ATOM 390 OG1 THR A 33 -10.699 -3.706 -5.940 1.00 1.32 O ATOM 391 CG2 THR A 33 -8.921 -2.729 -7.255 1.00 1.25 C ATOM 0 H THR A 33 -9.820 -4.145 -3.643 1.00 0.49 H new ATOM 0 HA THR A 33 -8.224 -4.935 -5.849 1.00 0.60 H new ATOM 0 HB THR A 33 -9.444 -2.206 -5.251 1.00 0.69 H new ATOM 0 HG1 THR A 33 -11.261 -3.363 -5.214 1.00 1.32 H new ATOM 0 HG21 THR A 33 -9.634 -2.039 -7.706 1.00 1.25 H new ATOM 0 HG22 THR A 33 -7.944 -2.250 -7.189 1.00 1.25 H new ATOM 0 HG23 THR A 33 -8.845 -3.625 -7.871 1.00 1.25 H new ATOM 399 N CYS A 34 -7.044 -2.552 -3.884 1.00 0.46 N ATOM 400 CA CYS A 34 -5.899 -1.694 -3.616 1.00 0.49 C ATOM 401 C CYS A 34 -4.865 -2.382 -2.723 1.00 0.51 C ATOM 402 O CYS A 34 -3.751 -1.880 -2.559 1.00 0.63 O ATOM 403 CB CYS A 34 -6.402 -0.418 -2.953 1.00 0.45 C ATOM 404 SG CYS A 34 -7.657 -0.756 -1.690 1.00 0.58 S ATOM 0 H CYS A 34 -7.799 -2.467 -3.203 1.00 0.46 H new ATOM 0 HA CYS A 34 -5.401 -1.466 -4.559 1.00 0.49 H new ATOM 0 HB2 CYS A 34 -5.563 0.109 -2.498 1.00 0.45 H new ATOM 0 HB3 CYS A 34 -6.820 0.244 -3.711 1.00 0.45 H new ATOM 409 N PHE A 35 -5.239 -3.528 -2.155 1.00 0.48 N ATOM 410 CA PHE A 35 -4.378 -4.254 -1.218 1.00 0.50 C ATOM 411 C PHE A 35 -3.156 -4.849 -1.922 1.00 0.56 C ATOM 412 O PHE A 35 -3.114 -6.039 -2.239 1.00 1.05 O ATOM 413 CB PHE A 35 -5.174 -5.360 -0.519 1.00 0.48 C ATOM 414 CG PHE A 35 -4.449 -6.020 0.627 1.00 0.45 C ATOM 415 CD1 PHE A 35 -4.385 -5.409 1.868 1.00 1.09 C ATOM 416 CD2 PHE A 35 -3.846 -7.258 0.464 1.00 0.91 C ATOM 417 CE1 PHE A 35 -3.734 -6.018 2.923 1.00 1.08 C ATOM 418 CE2 PHE A 35 -3.199 -7.875 1.516 1.00 0.93 C ATOM 419 CZ PHE A 35 -3.143 -7.254 2.748 1.00 0.43 C ATOM 0 H PHE A 35 -6.138 -3.977 -2.328 1.00 0.48 H new ATOM 0 HA PHE A 35 -4.020 -3.542 -0.474 1.00 0.50 H new ATOM 0 HB2 PHE A 35 -6.108 -4.939 -0.148 1.00 0.48 H new ATOM 0 HB3 PHE A 35 -5.437 -6.121 -1.253 1.00 0.48 H new ATOM 0 HD1 PHE A 35 -4.850 -4.445 2.013 1.00 1.09 H new ATOM 0 HD2 PHE A 35 -3.883 -7.746 -0.499 1.00 0.91 H new ATOM 0 HE1 PHE A 35 -3.687 -5.528 3.884 1.00 1.08 H new ATOM 0 HE2 PHE A 35 -2.738 -8.841 1.376 1.00 0.93 H new ATOM 0 HZ PHE A 35 -2.638 -7.734 3.573 1.00 0.43 H new ATOM 429 N HIS A 36 -2.177 -4.005 -2.180 1.00 0.44 N ATOM 430 CA HIS A 36 -0.915 -4.422 -2.760 1.00 0.42 C ATOM 431 C HIS A 36 0.110 -3.321 -2.561 1.00 0.39 C ATOM 432 O HIS A 36 -0.223 -2.267 -2.021 1.00 0.52 O ATOM 433 CB HIS A 36 -1.059 -4.811 -4.240 1.00 0.60 C ATOM 434 CG HIS A 36 -1.710 -3.783 -5.110 1.00 0.57 C ATOM 435 ND1 HIS A 36 -3.027 -3.860 -5.491 1.00 0.83 N ATOM 436 CD2 HIS A 36 -1.211 -2.676 -5.710 1.00 0.88 C ATOM 437 CE1 HIS A 36 -3.314 -2.851 -6.286 1.00 1.11 C ATOM 438 NE2 HIS A 36 -2.233 -2.110 -6.439 1.00 1.15 N ATOM 0 H HIS A 36 -2.235 -3.004 -1.992 1.00 0.44 H new ATOM 0 HA HIS A 36 -0.573 -5.322 -2.249 1.00 0.42 H new ATOM 0 HB2 HIS A 36 -0.068 -5.027 -4.640 1.00 0.60 H new ATOM 0 HB3 HIS A 36 -1.636 -5.734 -4.302 1.00 0.60 H new ATOM 0 HD2 HIS A 36 -0.199 -2.306 -5.631 1.00 0.88 H new ATOM 0 HE1 HIS A 36 -4.276 -2.661 -6.739 1.00 1.11 H new ATOM 0 HE2 HIS A 36 -2.166 -1.262 -7.002 1.00 1.15 H new ATOM 447 N CYS A 37 1.343 -3.563 -2.981 1.00 0.34 N ATOM 448 CA CYS A 37 2.447 -2.666 -2.670 1.00 0.37 C ATOM 449 C CYS A 37 2.175 -1.249 -3.160 1.00 0.45 C ATOM 450 O CYS A 37 1.915 -1.017 -4.346 1.00 0.49 O ATOM 451 CB CYS A 37 3.746 -3.187 -3.273 1.00 0.37 C ATOM 452 SG CYS A 37 5.234 -2.361 -2.637 1.00 0.76 S ATOM 0 H CYS A 37 1.605 -4.375 -3.540 1.00 0.34 H new ATOM 0 HA CYS A 37 2.545 -2.633 -1.585 1.00 0.37 H new ATOM 0 HB2 CYS A 37 3.824 -4.256 -3.076 1.00 0.37 H new ATOM 0 HB3 CYS A 37 3.708 -3.064 -4.355 1.00 0.37 H new ATOM 457 N MET A 38 2.204 -0.320 -2.219 1.00 0.50 N ATOM 458 CA MET A 38 2.016 1.095 -2.499 1.00 0.59 C ATOM 459 C MET A 38 3.261 1.701 -3.140 1.00 0.62 C ATOM 460 O MET A 38 3.223 2.816 -3.659 1.00 0.75 O ATOM 461 CB MET A 38 1.672 1.833 -1.200 1.00 0.71 C ATOM 462 CG MET A 38 0.407 1.314 -0.538 1.00 0.68 C ATOM 463 SD MET A 38 -1.083 1.724 -1.470 1.00 1.22 S ATOM 464 CE MET A 38 -2.318 0.819 -0.539 1.00 0.92 C ATOM 0 H MET A 38 2.360 -0.527 -1.232 1.00 0.50 H new ATOM 0 HA MET A 38 1.193 1.203 -3.206 1.00 0.59 H new ATOM 0 HB2 MET A 38 2.505 1.738 -0.503 1.00 0.71 H new ATOM 0 HB3 MET A 38 1.554 2.896 -1.413 1.00 0.71 H new ATOM 0 HG2 MET A 38 0.476 0.232 -0.429 1.00 0.68 H new ATOM 0 HG3 MET A 38 0.329 1.731 0.466 1.00 0.68 H new ATOM 0 HE1 MET A 38 -3.298 0.971 -0.991 1.00 0.92 H new ATOM 0 HE2 MET A 38 -2.075 -0.243 -0.549 1.00 0.92 H new ATOM 0 HE3 MET A 38 -2.333 1.178 0.490 1.00 0.92 H new ATOM 474 N ALA A 39 4.365 0.963 -3.100 1.00 0.58 N ATOM 475 CA ALA A 39 5.635 1.479 -3.587 1.00 0.68 C ATOM 476 C ALA A 39 5.855 1.142 -5.055 1.00 0.70 C ATOM 477 O ALA A 39 6.005 2.039 -5.881 1.00 0.91 O ATOM 478 CB ALA A 39 6.781 0.961 -2.739 1.00 0.69 C ATOM 0 H ALA A 39 4.405 0.011 -2.737 1.00 0.58 H new ATOM 0 HA ALA A 39 5.603 2.565 -3.503 1.00 0.68 H new ATOM 0 HB1 ALA A 39 7.723 1.358 -3.119 1.00 0.69 H new ATOM 0 HB2 ALA A 39 6.643 1.280 -1.706 1.00 0.69 H new ATOM 0 HB3 ALA A 39 6.802 -0.128 -2.782 1.00 0.69 H new ATOM 484 N CYS A 40 5.877 -0.143 -5.391 1.00 0.62 N ATOM 485 CA CYS A 40 6.048 -0.531 -6.778 1.00 0.68 C ATOM 486 C CYS A 40 4.687 -0.792 -7.409 1.00 0.75 C ATOM 487 O CYS A 40 4.073 0.112 -7.977 1.00 1.38 O ATOM 488 CB CYS A 40 6.984 -1.754 -6.924 1.00 0.67 C ATOM 489 SG CYS A 40 6.466 -3.273 -6.034 1.00 0.71 S ATOM 0 H CYS A 40 5.780 -0.917 -4.734 1.00 0.62 H new ATOM 0 HA CYS A 40 6.529 0.291 -7.308 1.00 0.68 H new ATOM 0 HB2 CYS A 40 7.077 -1.991 -7.984 1.00 0.67 H new ATOM 0 HB3 CYS A 40 7.976 -1.471 -6.573 1.00 0.67 H new ATOM 494 N ARG A 41 4.225 -2.026 -7.277 1.00 0.60 N ATOM 495 CA ARG A 41 2.881 -2.424 -7.680 1.00 0.61 C ATOM 496 C ARG A 41 2.708 -3.928 -7.470 1.00 0.53 C ATOM 497 O ARG A 41 1.830 -4.558 -8.057 1.00 0.68 O ATOM 498 CB ARG A 41 2.607 -2.054 -9.145 1.00 0.78 C ATOM 499 CG ARG A 41 1.126 -1.985 -9.489 1.00 1.14 C ATOM 500 CD ARG A 41 0.392 -0.997 -8.593 1.00 1.17 C ATOM 501 NE ARG A 41 0.914 0.365 -8.720 1.00 1.62 N ATOM 502 CZ ARG A 41 0.700 1.335 -7.830 1.00 1.99 C ATOM 503 NH1 ARG A 41 0.015 1.083 -6.717 1.00 2.00 N ATOM 504 NH2 ARG A 41 1.202 2.546 -8.040 1.00 2.78 N ATOM 0 H ARG A 41 4.777 -2.788 -6.883 1.00 0.60 H new ATOM 0 HA ARG A 41 2.161 -1.887 -7.063 1.00 0.61 H new ATOM 0 HB2 ARG A 41 3.067 -1.089 -9.359 1.00 0.78 H new ATOM 0 HB3 ARG A 41 3.088 -2.787 -9.792 1.00 0.78 H new ATOM 0 HG2 ARG A 41 1.007 -1.691 -10.532 1.00 1.14 H new ATOM 0 HG3 ARG A 41 0.680 -2.974 -9.384 1.00 1.14 H new ATOM 0 HD2 ARG A 41 -0.669 -1.002 -8.844 1.00 1.17 H new ATOM 0 HD3 ARG A 41 0.476 -1.320 -7.555 1.00 1.17 H new ATOM 0 HE ARG A 41 1.477 0.586 -9.541 1.00 1.62 H new ATOM 0 HH11 ARG A 41 -0.348 0.146 -6.543 1.00 2.00 H new ATOM 0 HH12 ARG A 41 -0.147 1.827 -6.038 1.00 2.00 H new ATOM 0 HH21 ARG A 41 1.750 2.732 -8.880 1.00 2.78 H new ATOM 0 HH22 ARG A 41 1.040 3.290 -7.361 1.00 2.78 H new ATOM 518 N LYS A 42 3.560 -4.493 -6.623 1.00 0.43 N ATOM 519 CA LYS A 42 3.532 -5.919 -6.332 1.00 0.42 C ATOM 520 C LYS A 42 2.214 -6.306 -5.678 1.00 0.36 C ATOM 521 O LYS A 42 1.787 -5.669 -4.717 1.00 0.35 O ATOM 522 CB LYS A 42 4.690 -6.278 -5.403 1.00 0.46 C ATOM 523 CG LYS A 42 4.848 -7.770 -5.166 1.00 0.51 C ATOM 524 CD LYS A 42 5.349 -8.510 -6.401 1.00 1.00 C ATOM 525 CE LYS A 42 6.820 -8.222 -6.699 1.00 1.15 C ATOM 526 NZ LYS A 42 7.035 -6.858 -7.254 1.00 1.80 N ATOM 0 H LYS A 42 4.285 -3.979 -6.122 1.00 0.43 H new ATOM 0 HA LYS A 42 3.631 -6.467 -7.269 1.00 0.42 H new ATOM 0 HB2 LYS A 42 5.616 -5.887 -5.824 1.00 0.46 H new ATOM 0 HB3 LYS A 42 4.541 -5.781 -4.444 1.00 0.46 H new ATOM 0 HG2 LYS A 42 5.544 -7.932 -4.343 1.00 0.51 H new ATOM 0 HG3 LYS A 42 3.889 -8.189 -4.860 1.00 0.51 H new ATOM 0 HD2 LYS A 42 5.214 -9.582 -6.258 1.00 1.00 H new ATOM 0 HD3 LYS A 42 4.745 -8.224 -7.262 1.00 1.00 H new ATOM 0 HE2 LYS A 42 7.401 -8.333 -5.783 1.00 1.15 H new ATOM 0 HE3 LYS A 42 7.195 -8.961 -7.407 1.00 1.15 H new ATOM 0 HZ1 LYS A 42 7.724 -6.904 -8.032 1.00 1.80 H new ATOM 0 HZ2 LYS A 42 6.133 -6.483 -7.612 1.00 1.80 H new ATOM 0 HZ3 LYS A 42 7.398 -6.232 -6.507 1.00 1.80 H new ATOM 540 N ALA A 43 1.563 -7.325 -6.215 1.00 0.41 N ATOM 541 CA ALA A 43 0.359 -7.857 -5.599 1.00 0.42 C ATOM 542 C ALA A 43 0.723 -8.577 -4.305 1.00 0.39 C ATOM 543 O ALA A 43 1.479 -9.552 -4.318 1.00 0.54 O ATOM 544 CB ALA A 43 -0.359 -8.796 -6.554 1.00 0.53 C ATOM 0 H ALA A 43 1.847 -7.799 -7.073 1.00 0.41 H new ATOM 0 HA ALA A 43 -0.317 -7.034 -5.367 1.00 0.42 H new ATOM 0 HB1 ALA A 43 -1.258 -9.184 -6.075 1.00 0.53 H new ATOM 0 HB2 ALA A 43 -0.635 -8.254 -7.459 1.00 0.53 H new ATOM 0 HB3 ALA A 43 0.300 -9.624 -6.814 1.00 0.53 H new ATOM 550 N LEU A 44 0.203 -8.091 -3.190 1.00 0.35 N ATOM 551 CA LEU A 44 0.572 -8.623 -1.888 1.00 0.34 C ATOM 552 C LEU A 44 -0.418 -9.664 -1.401 1.00 0.41 C ATOM 553 O LEU A 44 -1.581 -9.684 -1.806 1.00 0.47 O ATOM 554 CB LEU A 44 0.679 -7.505 -0.846 1.00 0.31 C ATOM 555 CG LEU A 44 2.095 -6.998 -0.569 1.00 0.25 C ATOM 556 CD1 LEU A 44 3.022 -8.149 -0.236 1.00 0.28 C ATOM 557 CD2 LEU A 44 2.636 -6.220 -1.747 1.00 0.27 C ATOM 0 H LEU A 44 -0.475 -7.330 -3.160 1.00 0.35 H new ATOM 0 HA LEU A 44 1.545 -9.099 -2.011 1.00 0.34 H new ATOM 0 HB2 LEU A 44 0.069 -6.664 -1.176 1.00 0.31 H new ATOM 0 HB3 LEU A 44 0.250 -7.862 0.090 1.00 0.31 H new ATOM 0 HG LEU A 44 2.044 -6.329 0.290 1.00 0.25 H new ATOM 0 HD11 LEU A 44 4.024 -7.765 -0.043 1.00 0.28 H new ATOM 0 HD12 LEU A 44 2.655 -8.667 0.650 1.00 0.28 H new ATOM 0 HD13 LEU A 44 3.055 -8.844 -1.075 1.00 0.28 H new ATOM 0 HD21 LEU A 44 3.644 -5.872 -1.521 1.00 0.27 H new ATOM 0 HD22 LEU A 44 2.663 -6.863 -2.627 1.00 0.27 H new ATOM 0 HD23 LEU A 44 1.992 -5.363 -1.944 1.00 0.27 H new ATOM 569 N ASP A 45 0.074 -10.533 -0.535 1.00 0.47 N ATOM 570 CA ASP A 45 -0.759 -11.496 0.157 1.00 0.57 C ATOM 571 C ASP A 45 -0.814 -11.097 1.618 1.00 0.55 C ATOM 572 O ASP A 45 -0.002 -10.283 2.056 1.00 0.54 O ATOM 573 CB ASP A 45 -0.172 -12.910 0.053 1.00 0.71 C ATOM 574 CG ASP A 45 0.194 -13.304 -1.361 1.00 1.35 C ATOM 575 OD1 ASP A 45 1.304 -12.941 -1.814 1.00 2.17 O ATOM 576 OD2 ASP A 45 -0.607 -13.999 -2.019 1.00 1.65 O ATOM 0 H ASP A 45 1.063 -10.589 -0.293 1.00 0.47 H new ATOM 0 HA ASP A 45 -1.751 -11.503 -0.294 1.00 0.57 H new ATOM 0 HB2 ASP A 45 0.716 -12.974 0.682 1.00 0.71 H new ATOM 0 HB3 ASP A 45 -0.894 -13.625 0.447 1.00 0.71 H new ATOM 581 N SER A 46 -1.729 -11.675 2.380 1.00 0.66 N ATOM 582 CA SER A 46 -1.789 -11.409 3.812 1.00 0.71 C ATOM 583 C SER A 46 -0.541 -11.958 4.502 1.00 0.65 C ATOM 584 O SER A 46 -0.203 -11.566 5.620 1.00 0.73 O ATOM 585 CB SER A 46 -3.052 -12.031 4.416 1.00 0.90 C ATOM 586 OG SER A 46 -4.212 -11.596 3.727 1.00 1.58 O ATOM 0 H SER A 46 -2.435 -12.326 2.037 1.00 0.66 H new ATOM 0 HA SER A 46 -1.827 -10.331 3.967 1.00 0.71 H new ATOM 0 HB2 SER A 46 -2.984 -13.118 4.371 1.00 0.90 H new ATOM 0 HB3 SER A 46 -3.127 -11.760 5.469 1.00 0.90 H new ATOM 0 HG SER A 46 -5.005 -12.008 4.129 1.00 1.58 H new ATOM 592 N THR A 47 0.149 -12.855 3.807 1.00 0.63 N ATOM 593 CA THR A 47 1.347 -13.487 4.330 1.00 0.71 C ATOM 594 C THR A 47 2.610 -12.699 3.968 1.00 0.63 C ATOM 595 O THR A 47 3.546 -12.616 4.760 1.00 0.85 O ATOM 596 CB THR A 47 1.480 -14.914 3.770 1.00 0.89 C ATOM 597 OG1 THR A 47 0.178 -15.489 3.587 1.00 1.60 O ATOM 598 CG2 THR A 47 2.300 -15.789 4.707 1.00 1.71 C ATOM 0 H THR A 47 -0.108 -13.162 2.869 1.00 0.63 H new ATOM 0 HA THR A 47 1.250 -13.512 5.415 1.00 0.71 H new ATOM 0 HB THR A 47 1.993 -14.860 2.810 1.00 0.89 H new ATOM 0 HG1 THR A 47 0.269 -16.397 3.229 1.00 1.60 H new ATOM 0 HG21 THR A 47 2.380 -16.793 4.290 1.00 1.71 H new ATOM 0 HG22 THR A 47 3.297 -15.363 4.823 1.00 1.71 H new ATOM 0 HG23 THR A 47 1.811 -15.838 5.680 1.00 1.71 H new ATOM 606 N THR A 48 2.629 -12.104 2.777 1.00 0.46 N ATOM 607 CA THR A 48 3.857 -11.528 2.241 1.00 0.43 C ATOM 608 C THR A 48 3.976 -10.023 2.496 1.00 0.33 C ATOM 609 O THR A 48 5.044 -9.444 2.288 1.00 0.36 O ATOM 610 CB THR A 48 3.981 -11.802 0.726 1.00 0.50 C ATOM 611 OG1 THR A 48 2.775 -11.406 0.052 1.00 0.51 O ATOM 612 CG2 THR A 48 4.247 -13.274 0.463 1.00 0.66 C ATOM 0 H THR A 48 1.815 -12.009 2.170 1.00 0.46 H new ATOM 0 HA THR A 48 4.672 -12.017 2.774 1.00 0.43 H new ATOM 0 HB THR A 48 4.820 -11.220 0.344 1.00 0.50 H new ATOM 0 HG1 THR A 48 2.479 -12.129 -0.540 1.00 0.51 H new ATOM 0 HG21 THR A 48 4.330 -13.443 -0.611 1.00 0.66 H new ATOM 0 HG22 THR A 48 5.177 -13.568 0.950 1.00 0.66 H new ATOM 0 HG23 THR A 48 3.425 -13.869 0.861 1.00 0.66 H new ATOM 620 N VAL A 49 2.900 -9.392 2.952 1.00 0.33 N ATOM 621 CA VAL A 49 2.911 -7.949 3.184 1.00 0.30 C ATOM 622 C VAL A 49 3.888 -7.555 4.287 1.00 0.30 C ATOM 623 O VAL A 49 3.889 -8.129 5.380 1.00 0.36 O ATOM 624 CB VAL A 49 1.500 -7.395 3.512 1.00 0.35 C ATOM 625 CG1 VAL A 49 0.726 -8.352 4.408 1.00 0.46 C ATOM 626 CG2 VAL A 49 1.592 -6.027 4.173 1.00 0.51 C ATOM 0 H VAL A 49 2.015 -9.851 3.168 1.00 0.33 H new ATOM 0 HA VAL A 49 3.245 -7.501 2.248 1.00 0.30 H new ATOM 0 HB VAL A 49 0.963 -7.294 2.569 1.00 0.35 H new ATOM 0 HG11 VAL A 49 -0.259 -7.936 4.620 1.00 0.46 H new ATOM 0 HG12 VAL A 49 0.613 -9.312 3.904 1.00 0.46 H new ATOM 0 HG13 VAL A 49 1.269 -8.495 5.343 1.00 0.46 H new ATOM 0 HG21 VAL A 49 0.589 -5.661 4.393 1.00 0.51 H new ATOM 0 HG22 VAL A 49 2.160 -6.108 5.100 1.00 0.51 H new ATOM 0 HG23 VAL A 49 2.093 -5.331 3.500 1.00 0.51 H new ATOM 636 N ALA A 50 4.735 -6.586 3.972 1.00 0.29 N ATOM 637 CA ALA A 50 5.640 -6.008 4.943 1.00 0.34 C ATOM 638 C ALA A 50 5.063 -4.699 5.454 1.00 0.34 C ATOM 639 O ALA A 50 5.007 -3.708 4.723 1.00 0.36 O ATOM 640 CB ALA A 50 7.010 -5.781 4.325 1.00 0.38 C ATOM 0 H ALA A 50 4.811 -6.182 3.038 1.00 0.29 H new ATOM 0 HA ALA A 50 5.757 -6.698 5.779 1.00 0.34 H new ATOM 0 HB1 ALA A 50 7.677 -5.346 5.069 1.00 0.38 H new ATOM 0 HB2 ALA A 50 7.418 -6.733 3.984 1.00 0.38 H new ATOM 0 HB3 ALA A 50 6.919 -5.101 3.478 1.00 0.38 H new ATOM 646 N ALA A 51 4.617 -4.701 6.696 1.00 0.39 N ATOM 647 CA ALA A 51 3.995 -3.528 7.277 1.00 0.42 C ATOM 648 C ALA A 51 4.876 -2.914 8.353 1.00 0.48 C ATOM 649 O ALA A 51 5.468 -3.620 9.168 1.00 0.68 O ATOM 650 CB ALA A 51 2.631 -3.883 7.847 1.00 0.54 C ATOM 0 H ALA A 51 4.674 -5.504 7.322 1.00 0.39 H new ATOM 0 HA ALA A 51 3.866 -2.788 6.487 1.00 0.42 H new ATOM 0 HB1 ALA A 51 2.175 -2.993 8.280 1.00 0.54 H new ATOM 0 HB2 ALA A 51 1.993 -4.267 7.051 1.00 0.54 H new ATOM 0 HB3 ALA A 51 2.746 -4.644 8.619 1.00 0.54 H new ATOM 656 N HIS A 52 4.972 -1.598 8.331 1.00 0.56 N ATOM 657 CA HIS A 52 5.683 -0.855 9.357 1.00 0.64 C ATOM 658 C HIS A 52 4.761 0.210 9.933 1.00 0.68 C ATOM 659 O HIS A 52 4.537 1.249 9.307 1.00 0.71 O ATOM 660 CB HIS A 52 6.952 -0.213 8.781 1.00 0.74 C ATOM 661 CG HIS A 52 7.869 0.370 9.818 1.00 0.93 C ATOM 662 ND1 HIS A 52 9.051 -0.229 10.197 1.00 1.45 N ATOM 663 CD2 HIS A 52 7.784 1.516 10.538 1.00 1.28 C ATOM 664 CE1 HIS A 52 9.651 0.522 11.104 1.00 1.49 C ATOM 665 NE2 HIS A 52 8.904 1.588 11.327 1.00 1.32 N ATOM 0 H HIS A 52 4.560 -1.014 7.603 1.00 0.56 H new ATOM 0 HA HIS A 52 5.985 -1.539 10.150 1.00 0.64 H new ATOM 0 HB2 HIS A 52 7.498 -0.963 8.209 1.00 0.74 H new ATOM 0 HB3 HIS A 52 6.664 0.573 8.083 1.00 0.74 H new ATOM 0 HD2 HIS A 52 6.982 2.239 10.498 1.00 1.28 H new ATOM 0 HE1 HIS A 52 10.594 0.301 11.582 1.00 1.49 H new ATOM 0 HE2 HIS A 52 9.124 2.341 11.979 1.00 1.32 H new ATOM 674 N GLU A 53 4.208 -0.082 11.105 1.00 0.82 N ATOM 675 CA GLU A 53 3.317 0.826 11.827 1.00 0.97 C ATOM 676 C GLU A 53 1.973 0.989 11.113 1.00 0.94 C ATOM 677 O GLU A 53 0.951 0.489 11.573 1.00 1.26 O ATOM 678 CB GLU A 53 3.974 2.196 12.037 1.00 1.10 C ATOM 679 CG GLU A 53 3.286 3.036 13.097 1.00 1.47 C ATOM 680 CD GLU A 53 3.346 2.391 14.466 1.00 1.74 C ATOM 681 OE1 GLU A 53 4.366 2.563 15.169 1.00 2.26 O ATOM 682 OE2 GLU A 53 2.370 1.711 14.849 1.00 2.36 O ATOM 0 H GLU A 53 4.366 -0.966 11.588 1.00 0.82 H new ATOM 0 HA GLU A 53 3.128 0.377 12.802 1.00 0.97 H new ATOM 0 HB2 GLU A 53 5.017 2.052 12.318 1.00 1.10 H new ATOM 0 HB3 GLU A 53 3.971 2.741 11.093 1.00 1.10 H new ATOM 0 HG2 GLU A 53 3.755 4.019 13.140 1.00 1.47 H new ATOM 0 HG3 GLU A 53 2.244 3.191 12.816 1.00 1.47 H new ATOM 689 N SER A 54 1.969 1.686 9.991 1.00 0.83 N ATOM 690 CA SER A 54 0.735 1.940 9.272 1.00 0.94 C ATOM 691 C SER A 54 0.976 1.911 7.765 1.00 0.85 C ATOM 692 O SER A 54 0.097 2.244 6.972 1.00 1.06 O ATOM 693 CB SER A 54 0.166 3.297 9.702 1.00 1.17 C ATOM 694 OG SER A 54 -1.201 3.429 9.355 1.00 1.85 O ATOM 0 H SER A 54 2.803 2.085 9.560 1.00 0.83 H new ATOM 0 HA SER A 54 0.014 1.158 9.511 1.00 0.94 H new ATOM 0 HB2 SER A 54 0.280 3.414 10.780 1.00 1.17 H new ATOM 0 HB3 SER A 54 0.739 4.097 9.232 1.00 1.17 H new ATOM 0 HG SER A 54 -1.483 4.359 9.484 1.00 1.85 H new ATOM 700 N GLU A 55 2.167 1.485 7.370 1.00 0.70 N ATOM 701 CA GLU A 55 2.544 1.487 5.963 1.00 0.72 C ATOM 702 C GLU A 55 2.882 0.077 5.493 1.00 0.62 C ATOM 703 O GLU A 55 3.674 -0.619 6.117 1.00 0.87 O ATOM 704 CB GLU A 55 3.721 2.436 5.736 1.00 0.88 C ATOM 705 CG GLU A 55 3.396 3.879 6.094 1.00 1.09 C ATOM 706 CD GLU A 55 4.559 4.813 5.867 1.00 1.79 C ATOM 707 OE1 GLU A 55 4.801 5.196 4.708 1.00 2.34 O ATOM 708 OE2 GLU A 55 5.244 5.172 6.847 1.00 2.50 O ATOM 0 H GLU A 55 2.887 1.134 8.001 1.00 0.70 H new ATOM 0 HA GLU A 55 1.697 1.840 5.375 1.00 0.72 H new ATOM 0 HB2 GLU A 55 4.571 2.102 6.331 1.00 0.88 H new ATOM 0 HB3 GLU A 55 4.025 2.386 4.690 1.00 0.88 H new ATOM 0 HG2 GLU A 55 2.546 4.213 5.500 1.00 1.09 H new ATOM 0 HG3 GLU A 55 3.094 3.930 7.140 1.00 1.09 H new ATOM 715 N ILE A 56 2.268 -0.334 4.390 1.00 0.51 N ATOM 716 CA ILE A 56 2.410 -1.696 3.885 1.00 0.40 C ATOM 717 C ILE A 56 3.046 -1.702 2.494 1.00 0.36 C ATOM 718 O ILE A 56 2.664 -0.915 1.622 1.00 0.42 O ATOM 719 CB ILE A 56 1.038 -2.432 3.854 1.00 0.44 C ATOM 720 CG1 ILE A 56 0.806 -3.130 2.506 1.00 0.42 C ATOM 721 CG2 ILE A 56 -0.102 -1.468 4.160 1.00 0.59 C ATOM 722 CD1 ILE A 56 -0.534 -3.828 2.394 1.00 0.51 C ATOM 0 H ILE A 56 1.663 0.261 3.824 1.00 0.51 H new ATOM 0 HA ILE A 56 3.069 -2.231 4.569 1.00 0.40 H new ATOM 0 HB ILE A 56 1.059 -3.199 4.628 1.00 0.44 H new ATOM 0 HG12 ILE A 56 0.887 -2.392 1.708 1.00 0.42 H new ATOM 0 HG13 ILE A 56 1.599 -3.861 2.346 1.00 0.42 H new ATOM 0 HG21 ILE A 56 -1.050 -2.005 4.133 1.00 0.59 H new ATOM 0 HG22 ILE A 56 0.042 -1.037 5.151 1.00 0.59 H new ATOM 0 HG23 ILE A 56 -0.115 -0.672 3.416 1.00 0.59 H new ATOM 0 HD11 ILE A 56 -0.620 -4.296 1.413 1.00 0.51 H new ATOM 0 HD12 ILE A 56 -0.612 -4.591 3.168 1.00 0.51 H new ATOM 0 HD13 ILE A 56 -1.335 -3.100 2.520 1.00 0.51 H new ATOM 734 N TYR A 57 4.031 -2.577 2.303 1.00 0.30 N ATOM 735 CA TYR A 57 4.697 -2.730 1.010 1.00 0.31 C ATOM 736 C TYR A 57 5.092 -4.175 0.784 1.00 0.25 C ATOM 737 O TYR A 57 4.911 -5.025 1.659 1.00 0.25 O ATOM 738 CB TYR A 57 5.965 -1.873 0.916 1.00 0.39 C ATOM 739 CG TYR A 57 5.762 -0.400 1.162 1.00 0.42 C ATOM 740 CD1 TYR A 57 5.152 0.404 0.210 1.00 1.06 C ATOM 741 CD2 TYR A 57 6.194 0.185 2.341 1.00 1.12 C ATOM 742 CE1 TYR A 57 4.975 1.755 0.431 1.00 1.11 C ATOM 743 CE2 TYR A 57 6.024 1.534 2.567 1.00 1.17 C ATOM 744 CZ TYR A 57 5.413 2.315 1.607 1.00 0.63 C ATOM 745 OH TYR A 57 5.247 3.663 1.821 1.00 0.76 O ATOM 0 H TYR A 57 4.388 -3.195 3.032 1.00 0.30 H new ATOM 0 HA TYR A 57 3.985 -2.403 0.252 1.00 0.31 H new ATOM 0 HB2 TYR A 57 6.693 -2.249 1.635 1.00 0.39 H new ATOM 0 HB3 TYR A 57 6.400 -2.003 -0.075 1.00 0.39 H new ATOM 0 HD1 TYR A 57 4.811 -0.033 -0.717 1.00 1.06 H new ATOM 0 HD2 TYR A 57 6.671 -0.425 3.094 1.00 1.12 H new ATOM 0 HE1 TYR A 57 4.495 2.369 -0.317 1.00 1.11 H new ATOM 0 HE2 TYR A 57 6.367 1.977 3.490 1.00 1.17 H new ATOM 0 HH TYR A 57 5.165 3.834 2.782 1.00 0.76 H new ATOM 755 N CYS A 58 5.619 -4.453 -0.401 1.00 0.26 N ATOM 756 CA CYS A 58 6.221 -5.742 -0.663 1.00 0.27 C ATOM 757 C CYS A 58 7.576 -5.797 0.042 1.00 0.28 C ATOM 758 O CYS A 58 8.111 -4.764 0.462 1.00 0.35 O ATOM 759 CB CYS A 58 6.369 -6.000 -2.174 1.00 0.46 C ATOM 760 SG CYS A 58 7.748 -5.126 -2.992 1.00 0.91 S ATOM 0 H CYS A 58 5.639 -3.804 -1.188 1.00 0.26 H new ATOM 0 HA CYS A 58 5.573 -6.528 -0.276 1.00 0.27 H new ATOM 0 HB2 CYS A 58 6.497 -7.071 -2.331 1.00 0.46 H new ATOM 0 HB3 CYS A 58 5.439 -5.715 -2.666 1.00 0.46 H new ATOM 765 N LYS A 59 8.133 -6.991 0.171 1.00 0.34 N ATOM 766 CA LYS A 59 9.375 -7.177 0.910 1.00 0.41 C ATOM 767 C LYS A 59 10.551 -6.490 0.204 1.00 0.41 C ATOM 768 O LYS A 59 11.561 -6.155 0.832 1.00 0.48 O ATOM 769 CB LYS A 59 9.653 -8.671 1.097 1.00 0.55 C ATOM 770 CG LYS A 59 8.507 -9.409 1.777 1.00 0.64 C ATOM 771 CD LYS A 59 8.854 -10.852 2.129 1.00 0.87 C ATOM 772 CE LYS A 59 9.071 -11.727 0.900 1.00 1.30 C ATOM 773 NZ LYS A 59 10.459 -11.628 0.371 1.00 1.96 N ATOM 0 H LYS A 59 7.746 -7.847 -0.226 1.00 0.34 H new ATOM 0 HA LYS A 59 9.264 -6.713 1.890 1.00 0.41 H new ATOM 0 HB2 LYS A 59 9.843 -9.124 0.124 1.00 0.55 H new ATOM 0 HB3 LYS A 59 10.560 -8.795 1.689 1.00 0.55 H new ATOM 0 HG2 LYS A 59 8.227 -8.876 2.686 1.00 0.64 H new ATOM 0 HG3 LYS A 59 7.636 -9.400 1.121 1.00 0.64 H new ATOM 0 HD2 LYS A 59 9.756 -10.864 2.741 1.00 0.87 H new ATOM 0 HD3 LYS A 59 8.052 -11.276 2.734 1.00 0.87 H new ATOM 0 HE2 LYS A 59 8.855 -12.765 1.153 1.00 1.30 H new ATOM 0 HE3 LYS A 59 8.366 -11.436 0.121 1.00 1.30 H new ATOM 0 HZ1 LYS A 59 10.435 -11.247 -0.596 1.00 1.96 H new ATOM 0 HZ2 LYS A 59 11.018 -10.996 0.979 1.00 1.96 H new ATOM 0 HZ3 LYS A 59 10.895 -12.572 0.360 1.00 1.96 H new ATOM 787 N VAL A 60 10.400 -6.249 -1.092 1.00 0.44 N ATOM 788 CA VAL A 60 11.458 -5.638 -1.884 1.00 0.52 C ATOM 789 C VAL A 60 11.563 -4.147 -1.578 1.00 0.48 C ATOM 790 O VAL A 60 12.640 -3.642 -1.262 1.00 0.52 O ATOM 791 CB VAL A 60 11.220 -5.838 -3.396 1.00 0.62 C ATOM 792 CG1 VAL A 60 12.386 -5.283 -4.202 1.00 0.85 C ATOM 793 CG2 VAL A 60 10.997 -7.313 -3.706 1.00 0.78 C ATOM 0 H VAL A 60 9.553 -6.468 -1.617 1.00 0.44 H new ATOM 0 HA VAL A 60 12.392 -6.130 -1.614 1.00 0.52 H new ATOM 0 HB VAL A 60 10.323 -5.289 -3.682 1.00 0.62 H new ATOM 0 HG11 VAL A 60 12.198 -5.434 -5.265 1.00 0.85 H new ATOM 0 HG12 VAL A 60 12.493 -4.217 -4.000 1.00 0.85 H new ATOM 0 HG13 VAL A 60 13.303 -5.800 -3.919 1.00 0.85 H new ATOM 0 HG21 VAL A 60 10.830 -7.439 -4.776 1.00 0.78 H new ATOM 0 HG22 VAL A 60 11.875 -7.885 -3.406 1.00 0.78 H new ATOM 0 HG23 VAL A 60 10.126 -7.672 -3.158 1.00 0.78 H new ATOM 803 N CYS A 61 10.434 -3.450 -1.646 1.00 0.44 N ATOM 804 CA CYS A 61 10.416 -2.017 -1.384 1.00 0.46 C ATOM 805 C CYS A 61 10.668 -1.718 0.088 1.00 0.43 C ATOM 806 O CYS A 61 11.252 -0.687 0.419 1.00 0.49 O ATOM 807 CB CYS A 61 9.098 -1.395 -1.827 1.00 0.49 C ATOM 808 SG CYS A 61 8.758 -1.589 -3.603 1.00 0.64 S ATOM 0 H CYS A 61 9.526 -3.851 -1.879 1.00 0.44 H new ATOM 0 HA CYS A 61 11.223 -1.572 -1.966 1.00 0.46 H new ATOM 0 HB2 CYS A 61 8.284 -1.846 -1.259 1.00 0.49 H new ATOM 0 HB3 CYS A 61 9.107 -0.333 -1.582 1.00 0.49 H new ATOM 813 N TYR A 62 10.225 -2.607 0.969 1.00 0.38 N ATOM 814 CA TYR A 62 10.492 -2.450 2.391 1.00 0.42 C ATOM 815 C TYR A 62 11.999 -2.429 2.626 1.00 0.48 C ATOM 816 O TYR A 62 12.511 -1.607 3.393 1.00 0.55 O ATOM 817 CB TYR A 62 9.839 -3.580 3.195 1.00 0.46 C ATOM 818 CG TYR A 62 9.798 -3.323 4.689 1.00 0.54 C ATOM 819 CD1 TYR A 62 10.893 -3.620 5.493 1.00 0.65 C ATOM 820 CD2 TYR A 62 8.670 -2.788 5.295 1.00 0.60 C ATOM 821 CE1 TYR A 62 10.864 -3.390 6.855 1.00 0.77 C ATOM 822 CE2 TYR A 62 8.632 -2.553 6.656 1.00 0.73 C ATOM 823 CZ TYR A 62 9.719 -2.854 7.432 1.00 0.80 C ATOM 824 OH TYR A 62 9.690 -2.631 8.794 1.00 0.94 O ATOM 0 H TYR A 62 9.684 -3.437 0.726 1.00 0.38 H new ATOM 0 HA TYR A 62 10.063 -1.507 2.730 1.00 0.42 H new ATOM 0 HB2 TYR A 62 8.822 -3.730 2.833 1.00 0.46 H new ATOM 0 HB3 TYR A 62 10.383 -4.506 3.010 1.00 0.46 H new ATOM 0 HD1 TYR A 62 11.782 -4.038 5.045 1.00 0.65 H new ATOM 0 HD2 TYR A 62 7.806 -2.551 4.692 1.00 0.60 H new ATOM 0 HE1 TYR A 62 11.723 -3.625 7.466 1.00 0.77 H new ATOM 0 HE2 TYR A 62 7.746 -2.132 7.107 1.00 0.73 H new ATOM 0 HH TYR A 62 9.435 -1.701 8.968 1.00 0.94 H new ATOM 834 N GLY A 63 12.703 -3.319 1.934 1.00 0.51 N ATOM 835 CA GLY A 63 14.146 -3.368 2.032 1.00 0.62 C ATOM 836 C GLY A 63 14.810 -2.163 1.394 1.00 0.64 C ATOM 837 O GLY A 63 15.886 -1.751 1.812 1.00 0.80 O ATOM 0 H GLY A 63 12.295 -4.010 1.304 1.00 0.51 H new ATOM 0 HA2 GLY A 63 14.434 -3.425 3.082 1.00 0.62 H new ATOM 0 HA3 GLY A 63 14.509 -4.276 1.552 1.00 0.62 H new ATOM 841 N ARG A 64 14.168 -1.598 0.376 1.00 0.60 N ATOM 842 CA ARG A 64 14.697 -0.420 -0.306 1.00 0.68 C ATOM 843 C ARG A 64 14.513 0.831 0.549 1.00 0.71 C ATOM 844 O ARG A 64 15.375 1.704 0.590 1.00 0.84 O ATOM 845 CB ARG A 64 14.005 -0.227 -1.656 1.00 0.73 C ATOM 846 CG ARG A 64 14.572 0.921 -2.482 1.00 1.17 C ATOM 847 CD ARG A 64 13.754 1.154 -3.744 1.00 1.29 C ATOM 848 NE ARG A 64 12.406 1.645 -3.450 1.00 1.76 N ATOM 849 CZ ARG A 64 11.293 0.942 -3.660 1.00 2.22 C ATOM 850 NH1 ARG A 64 11.350 -0.258 -4.222 1.00 2.24 N ATOM 851 NH2 ARG A 64 10.110 1.453 -3.345 1.00 3.11 N ATOM 0 H ARG A 64 13.280 -1.936 0.005 1.00 0.60 H new ATOM 0 HA ARG A 64 15.763 -0.579 -0.471 1.00 0.68 H new ATOM 0 HB2 ARG A 64 14.087 -1.150 -2.230 1.00 0.73 H new ATOM 0 HB3 ARG A 64 12.943 -0.050 -1.487 1.00 0.73 H new ATOM 0 HG2 ARG A 64 14.585 1.831 -1.882 1.00 1.17 H new ATOM 0 HG3 ARG A 64 15.605 0.702 -2.752 1.00 1.17 H new ATOM 0 HD2 ARG A 64 14.269 1.873 -4.381 1.00 1.29 H new ATOM 0 HD3 ARG A 64 13.684 0.223 -4.306 1.00 1.29 H new ATOM 0 HE ARG A 64 12.313 2.583 -3.060 1.00 1.76 H new ATOM 0 HH11 ARG A 64 12.251 -0.650 -4.497 1.00 2.24 H new ATOM 0 HH12 ARG A 64 10.493 -0.789 -4.379 1.00 2.24 H new ATOM 0 HH21 ARG A 64 10.049 2.387 -2.940 1.00 3.11 H new ATOM 0 HH22 ARG A 64 9.261 0.912 -3.507 1.00 3.11 H new ATOM 865 N ARG A 65 13.376 0.912 1.226 1.00 0.67 N ATOM 866 CA ARG A 65 13.082 2.042 2.097 1.00 0.77 C ATOM 867 C ARG A 65 14.020 2.050 3.301 1.00 0.83 C ATOM 868 O ARG A 65 14.541 3.095 3.689 1.00 0.97 O ATOM 869 CB ARG A 65 11.621 1.987 2.549 1.00 0.84 C ATOM 870 CG ARG A 65 11.245 3.035 3.586 1.00 1.33 C ATOM 871 CD ARG A 65 9.752 3.026 3.855 1.00 1.31 C ATOM 872 NE ARG A 65 9.402 3.754 5.071 1.00 1.86 N ATOM 873 CZ ARG A 65 8.188 4.239 5.318 1.00 2.08 C ATOM 874 NH1 ARG A 65 7.268 4.236 4.365 1.00 1.79 N ATOM 875 NH2 ARG A 65 7.904 4.769 6.500 1.00 2.98 N ATOM 0 H ARG A 65 12.640 0.207 1.189 1.00 0.67 H new ATOM 0 HA ARG A 65 13.240 2.966 1.540 1.00 0.77 H new ATOM 0 HB2 ARG A 65 10.979 2.109 1.677 1.00 0.84 H new ATOM 0 HB3 ARG A 65 11.417 0.998 2.959 1.00 0.84 H new ATOM 0 HG2 ARG A 65 11.786 2.844 4.513 1.00 1.33 H new ATOM 0 HG3 ARG A 65 11.549 4.022 3.237 1.00 1.33 H new ATOM 0 HD2 ARG A 65 9.230 3.469 3.007 1.00 1.31 H new ATOM 0 HD3 ARG A 65 9.407 1.996 3.939 1.00 1.31 H new ATOM 0 HE ARG A 65 10.130 3.899 5.771 1.00 1.86 H new ATOM 0 HH11 ARG A 65 7.491 3.862 3.443 1.00 1.79 H new ATOM 0 HH12 ARG A 65 6.337 4.608 4.554 1.00 1.79 H new ATOM 0 HH21 ARG A 65 8.619 4.807 7.227 1.00 2.98 H new ATOM 0 HH22 ARG A 65 6.971 5.139 6.682 1.00 2.98 H new ATOM 889 N TYR A 66 14.243 0.874 3.874 1.00 0.82 N ATOM 890 CA TYR A 66 15.156 0.729 5.003 1.00 0.96 C ATOM 891 C TYR A 66 16.500 0.199 4.517 1.00 1.07 C ATOM 892 O TYR A 66 17.181 -0.576 5.192 1.00 1.35 O ATOM 893 CB TYR A 66 14.539 -0.182 6.067 1.00 1.04 C ATOM 894 CG TYR A 66 13.254 0.384 6.630 1.00 1.07 C ATOM 895 CD1 TYR A 66 13.274 1.267 7.698 1.00 1.59 C ATOM 896 CD2 TYR A 66 12.024 0.062 6.068 1.00 1.43 C ATOM 897 CE1 TYR A 66 12.106 1.813 8.194 1.00 1.71 C ATOM 898 CE2 TYR A 66 10.853 0.601 6.560 1.00 1.50 C ATOM 899 CZ TYR A 66 10.899 1.476 7.622 1.00 1.32 C ATOM 900 OH TYR A 66 9.730 2.022 8.107 1.00 1.50 O ATOM 0 H TYR A 66 13.803 0.004 3.575 1.00 0.82 H new ATOM 0 HA TYR A 66 15.326 1.703 5.462 1.00 0.96 H new ATOM 0 HB2 TYR A 66 14.343 -1.163 5.633 1.00 1.04 H new ATOM 0 HB3 TYR A 66 15.254 -0.329 6.876 1.00 1.04 H new ATOM 0 HD1 TYR A 66 14.218 1.533 8.150 1.00 1.59 H new ATOM 0 HD2 TYR A 66 11.984 -0.621 5.233 1.00 1.43 H new ATOM 0 HE1 TYR A 66 12.139 2.501 9.026 1.00 1.71 H new ATOM 0 HE2 TYR A 66 9.905 0.338 6.114 1.00 1.50 H new ATOM 0 HH TYR A 66 8.970 1.680 7.591 1.00 1.50 H new TER 910 TYR A 66 HETATM 911 ZN ZN A 86 7.050 -3.092 -3.819 1.00 0.50 ZN HETATM 912 ZN ZN A 87 -9.045 1.034 -1.377 1.00 0.42 ZN