USER MOD reduce.3.24.130724 H: found=0, std=0, add=426, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 426 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 24 TYR OH : rot 30:sc= 0.374 USER MOD Set 1.2: A 26 ASN : amide:sc= -1.43! C(o=-1.1!,f=-7.1!) USER MOD Single : A 5 SER OG : rot 180:sc= 0.0107 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0139 USER MOD Single : A 18 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0538) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= -1.64! USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -1.16 K(o=-1.2,f=-0.017) USER MOD Single : A 37 TYR OH : rot 30:sc= 0 USER MOD Single : A 38 THR OG1 : rot 43:sc= 0.699 USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-1.5) USER MOD Single : A 43 ASN : amide:sc= -0.201 K(o=-0.2,f=-8.5!) USER MOD Single : A 45 ASN : amide:sc= -2.25! K(o=-2.2!,f=-1.4) USER MOD Single : A 46 ASN : amide:sc= 0.0454 K(o=0.045,f=-3.1) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.0013 USER MOD Single : A 59 TYR OH : rot 152:sc= 0 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 58 N PRO A 4 2.015 -11.691 -5.463 1.00 75.33 N ATOM 59 CA PRO A 4 2.747 -10.706 -6.214 1.00 61.53 C ATOM 60 C PRO A 4 3.923 -10.090 -5.427 1.00 73.13 C ATOM 61 O PRO A 4 3.817 -9.769 -4.236 1.00 63.15 O ATOM 62 CB PRO A 4 1.691 -9.680 -6.589 1.00 2.53 C ATOM 63 CG PRO A 4 0.556 -9.895 -5.608 1.00 1.43 C ATOM 64 CD PRO A 4 0.907 -11.092 -4.739 1.00 0.31 C ATOM 0 HA PRO A 4 3.238 -11.139 -7.086 1.00 61.53 H new ATOM 0 HB2 PRO A 4 2.085 -8.666 -6.518 1.00 2.53 H new ATOM 0 HB3 PRO A 4 1.354 -9.820 -7.616 1.00 2.53 H new ATOM 0 HG2 PRO A 4 0.411 -9.007 -4.993 1.00 1.43 H new ATOM 0 HG3 PRO A 4 -0.379 -10.071 -6.140 1.00 1.43 H new ATOM 0 HD2 PRO A 4 1.195 -10.792 -3.732 1.00 0.31 H new ATOM 0 HD3 PRO A 4 0.068 -11.781 -4.638 1.00 0.31 H new ATOM 72 N SER A 5 5.042 -9.942 -6.095 1.00 35.00 N ATOM 73 CA SER A 5 6.266 -9.333 -5.591 1.00 35.45 C ATOM 74 C SER A 5 6.121 -7.827 -5.222 1.00 73.23 C ATOM 75 O SER A 5 7.102 -7.149 -4.904 1.00 45.02 O ATOM 76 CB SER A 5 7.341 -9.510 -6.647 1.00 71.54 C ATOM 77 OG SER A 5 7.337 -10.854 -7.129 1.00 32.00 O ATOM 0 H SER A 5 5.136 -10.259 -7.060 1.00 35.00 H new ATOM 0 HA SER A 5 6.526 -9.834 -4.659 1.00 35.45 H new ATOM 0 HB2 SER A 5 7.169 -8.819 -7.472 1.00 71.54 H new ATOM 0 HB3 SER A 5 8.318 -9.269 -6.227 1.00 71.54 H new ATOM 0 HG SER A 5 8.033 -10.959 -7.811 1.00 32.00 H new ATOM 83 N LEU A 6 4.906 -7.310 -5.312 1.00 64.32 N ATOM 84 CA LEU A 6 4.671 -5.891 -5.092 1.00 13.45 C ATOM 85 C LEU A 6 4.628 -5.566 -3.593 1.00 22.15 C ATOM 86 O LEU A 6 4.751 -4.420 -3.195 1.00 52.03 O ATOM 87 CB LEU A 6 3.420 -5.417 -5.814 1.00 4.42 C ATOM 88 CG LEU A 6 3.346 -5.752 -7.305 1.00 44.15 C ATOM 89 CD1 LEU A 6 2.045 -5.250 -7.897 1.00 13.34 C ATOM 90 CD2 LEU A 6 4.541 -5.180 -8.052 1.00 25.32 C ATOM 0 H LEU A 6 4.069 -7.849 -5.535 1.00 64.32 H new ATOM 0 HA LEU A 6 5.510 -5.341 -5.519 1.00 13.45 H new ATOM 0 HB2 LEU A 6 2.551 -5.851 -5.320 1.00 4.42 H new ATOM 0 HB3 LEU A 6 3.345 -4.336 -5.699 1.00 4.42 H new ATOM 0 HG LEU A 6 3.375 -6.836 -7.413 1.00 44.15 H new ATOM 0 HD11 LEU A 6 2.009 -5.497 -8.958 1.00 13.34 H new ATOM 0 HD12 LEU A 6 1.206 -5.723 -7.386 1.00 13.34 H new ATOM 0 HD13 LEU A 6 1.982 -4.169 -7.774 1.00 13.34 H new ATOM 0 HD21 LEU A 6 4.464 -5.432 -9.110 1.00 25.32 H new ATOM 0 HD22 LEU A 6 4.557 -4.096 -7.938 1.00 25.32 H new ATOM 0 HD23 LEU A 6 5.460 -5.601 -7.645 1.00 25.32 H new ATOM 102 N CYS A 7 4.543 -6.595 -2.768 1.00 63.12 N ATOM 103 CA CYS A 7 4.526 -6.506 -1.299 1.00 21.10 C ATOM 104 C CYS A 7 5.976 -6.440 -0.779 1.00 35.52 C ATOM 105 O CYS A 7 6.341 -6.937 0.288 1.00 41.13 O ATOM 106 CB CYS A 7 3.891 -7.809 -0.825 1.00 13.04 C ATOM 107 SG CYS A 7 2.342 -8.175 -1.715 1.00 64.41 S ATOM 0 H CYS A 7 4.481 -7.556 -3.105 1.00 63.12 H new ATOM 0 HA CYS A 7 3.986 -5.627 -0.946 1.00 21.10 H new ATOM 0 HB2 CYS A 7 4.595 -8.629 -0.969 1.00 13.04 H new ATOM 0 HB3 CYS A 7 3.689 -7.746 0.244 1.00 13.04 H new ATOM 112 N ASP A 8 6.751 -5.811 -1.610 1.00 72.12 N ATOM 113 CA ASP A 8 8.184 -5.691 -1.393 1.00 62.32 C ATOM 114 C ASP A 8 8.696 -4.270 -1.296 1.00 13.31 C ATOM 115 O ASP A 8 9.722 -3.965 -0.710 1.00 13.34 O ATOM 116 CB ASP A 8 8.988 -6.511 -2.416 1.00 75.31 C ATOM 117 CG ASP A 8 10.496 -6.377 -2.265 1.00 0.30 C ATOM 118 OD1 ASP A 8 11.097 -7.148 -1.488 1.00 2.01 O ATOM 119 OD2 ASP A 8 11.107 -5.515 -2.938 1.00 61.23 O ATOM 0 H ASP A 8 6.419 -5.361 -2.463 1.00 72.12 H new ATOM 0 HA ASP A 8 8.348 -6.117 -0.403 1.00 62.32 H new ATOM 0 HB2 ASP A 8 8.715 -7.562 -2.320 1.00 75.31 H new ATOM 0 HB3 ASP A 8 8.704 -6.199 -3.421 1.00 75.31 H new ATOM 124 N LEU A 9 7.874 -3.423 -1.838 1.00 33.45 N ATOM 125 CA LEU A 9 8.138 -2.017 -1.912 1.00 14.30 C ATOM 126 C LEU A 9 7.758 -1.351 -0.592 1.00 31.43 C ATOM 127 O LEU A 9 6.723 -1.665 -0.007 1.00 43.23 O ATOM 128 CB LEU A 9 7.331 -1.369 -3.063 1.00 53.32 C ATOM 129 CG LEU A 9 7.679 -1.753 -4.523 1.00 11.44 C ATOM 130 CD1 LEU A 9 9.147 -1.546 -4.813 1.00 44.31 C ATOM 131 CD2 LEU A 9 7.243 -3.166 -4.876 1.00 45.35 C ATOM 0 H LEU A 9 6.982 -3.696 -2.250 1.00 33.45 H new ATOM 0 HA LEU A 9 9.202 -1.876 -2.104 1.00 14.30 H new ATOM 0 HB2 LEU A 9 6.279 -1.603 -2.901 1.00 53.32 H new ATOM 0 HB3 LEU A 9 7.435 -0.288 -2.972 1.00 53.32 H new ATOM 0 HG LEU A 9 7.110 -1.080 -5.164 1.00 11.44 H new ATOM 0 HD11 LEU A 9 9.357 -1.825 -5.846 1.00 44.31 H new ATOM 0 HD12 LEU A 9 9.404 -0.498 -4.661 1.00 44.31 H new ATOM 0 HD13 LEU A 9 9.741 -2.166 -4.142 1.00 44.31 H new ATOM 0 HD21 LEU A 9 7.512 -3.382 -5.910 1.00 45.35 H new ATOM 0 HD22 LEU A 9 7.741 -3.876 -4.216 1.00 45.35 H new ATOM 0 HD23 LEU A 9 6.163 -3.254 -4.755 1.00 45.35 H new ATOM 143 N PRO A 10 8.620 -0.462 -0.092 1.00 2.34 N ATOM 144 CA PRO A 10 8.345 0.339 1.104 1.00 43.21 C ATOM 145 C PRO A 10 7.278 1.388 0.790 1.00 33.13 C ATOM 146 O PRO A 10 6.910 1.608 -0.375 1.00 72.24 O ATOM 147 CB PRO A 10 9.693 1.022 1.402 1.00 50.50 C ATOM 148 CG PRO A 10 10.691 0.302 0.561 1.00 3.23 C ATOM 149 CD PRO A 10 9.945 -0.170 -0.637 1.00 72.12 C ATOM 0 HA PRO A 10 7.975 -0.251 1.942 1.00 43.21 H new ATOM 0 HB2 PRO A 10 9.660 2.083 1.153 1.00 50.50 H new ATOM 0 HB3 PRO A 10 9.945 0.951 2.460 1.00 50.50 H new ATOM 0 HG2 PRO A 10 11.511 0.961 0.277 1.00 3.23 H new ATOM 0 HG3 PRO A 10 11.129 -0.535 1.104 1.00 3.23 H new ATOM 0 HD2 PRO A 10 9.904 0.592 -1.416 1.00 72.12 H new ATOM 0 HD3 PRO A 10 10.405 -1.054 -1.079 1.00 72.12 H new ATOM 157 N ALA A 11 6.773 2.011 1.834 1.00 60.11 N ATOM 158 CA ALA A 11 5.865 3.121 1.683 1.00 15.31 C ATOM 159 C ALA A 11 6.687 4.292 1.246 1.00 53.13 C ATOM 160 O ALA A 11 7.574 4.739 1.989 1.00 61.32 O ATOM 161 CB ALA A 11 5.218 3.460 3.004 1.00 11.35 C ATOM 0 H ALA A 11 6.980 1.763 2.802 1.00 60.11 H new ATOM 0 HA ALA A 11 5.082 2.873 0.966 1.00 15.31 H new ATOM 0 HB1 ALA A 11 4.536 4.300 2.870 1.00 11.35 H new ATOM 0 HB2 ALA A 11 4.662 2.596 3.369 1.00 11.35 H new ATOM 0 HB3 ALA A 11 5.987 3.729 3.728 1.00 11.35 H new ATOM 167 N ASP A 12 6.402 4.813 0.096 1.00 63.24 N ATOM 168 CA ASP A 12 7.165 5.933 -0.369 1.00 23.52 C ATOM 169 C ASP A 12 6.243 7.111 -0.452 1.00 11.43 C ATOM 170 O ASP A 12 5.180 7.014 -1.049 1.00 4.30 O ATOM 171 CB ASP A 12 7.896 5.662 -1.670 1.00 13.51 C ATOM 172 CG ASP A 12 8.907 6.732 -1.998 1.00 31.11 C ATOM 173 OD1 ASP A 12 9.904 6.851 -1.258 1.00 74.31 O ATOM 174 OD2 ASP A 12 8.757 7.439 -3.000 1.00 20.44 O ATOM 0 H ASP A 12 5.663 4.492 -0.530 1.00 63.24 H new ATOM 0 HA ASP A 12 7.966 6.143 0.339 1.00 23.52 H new ATOM 0 HB2 ASP A 12 8.400 4.698 -1.606 1.00 13.51 H new ATOM 0 HB3 ASP A 12 7.172 5.590 -2.482 1.00 13.51 H new ATOM 179 N SER A 13 6.634 8.198 0.120 1.00 44.05 N ATOM 180 CA SER A 13 5.750 9.310 0.352 1.00 13.14 C ATOM 181 C SER A 13 5.835 10.341 -0.748 1.00 1.25 C ATOM 182 O SER A 13 4.903 11.141 -0.959 1.00 40.13 O ATOM 183 CB SER A 13 6.113 9.948 1.675 1.00 0.31 C ATOM 184 OG SER A 13 6.123 8.981 2.719 1.00 31.35 O ATOM 0 H SER A 13 7.588 8.351 0.448 1.00 44.05 H new ATOM 0 HA SER A 13 4.726 8.937 0.369 1.00 13.14 H new ATOM 0 HB2 SER A 13 7.094 10.418 1.600 1.00 0.31 H new ATOM 0 HB3 SER A 13 5.399 10.737 1.911 1.00 0.31 H new ATOM 0 HG SER A 13 6.362 9.415 3.565 1.00 31.35 H new ATOM 190 N GLY A 14 6.931 10.288 -1.480 1.00 62.42 N ATOM 191 CA GLY A 14 7.235 11.366 -2.396 1.00 73.33 C ATOM 192 C GLY A 14 7.555 12.641 -1.609 1.00 15.13 C ATOM 193 O GLY A 14 7.327 12.703 -0.382 1.00 11.52 O ATOM 0 H GLY A 14 7.611 9.528 -1.460 1.00 62.42 H new ATOM 0 HA2 GLY A 14 8.083 11.093 -3.025 1.00 73.33 H new ATOM 0 HA3 GLY A 14 6.389 11.541 -3.060 1.00 73.33 H new ATOM 197 N SER A 15 8.114 13.634 -2.220 1.00 44.25 N ATOM 198 CA SER A 15 8.345 14.890 -1.535 1.00 62.35 C ATOM 199 C SER A 15 7.570 16.041 -2.196 1.00 31.14 C ATOM 200 O SER A 15 8.039 17.183 -2.248 1.00 43.34 O ATOM 201 CB SER A 15 9.805 15.187 -1.268 1.00 4.50 C ATOM 202 OG SER A 15 10.451 14.085 -0.622 1.00 12.01 O ATOM 0 H SER A 15 8.424 13.613 -3.192 1.00 44.25 H new ATOM 0 HA SER A 15 7.930 14.782 -0.533 1.00 62.35 H new ATOM 0 HB2 SER A 15 10.311 15.408 -2.208 1.00 4.50 H new ATOM 0 HB3 SER A 15 9.889 16.077 -0.644 1.00 4.50 H new ATOM 0 HG SER A 15 11.393 14.305 -0.464 1.00 12.01 H new ATOM 208 N GLY A 16 6.387 15.712 -2.712 1.00 0.43 N ATOM 209 CA GLY A 16 5.596 16.625 -3.488 1.00 11.34 C ATOM 210 C GLY A 16 4.977 17.748 -2.679 1.00 31.14 C ATOM 211 O GLY A 16 5.159 17.848 -1.449 1.00 63.50 O ATOM 0 H GLY A 16 5.960 14.793 -2.594 1.00 0.43 H new ATOM 0 HA2 GLY A 16 6.221 17.056 -4.270 1.00 11.34 H new ATOM 0 HA3 GLY A 16 4.801 16.069 -3.985 1.00 11.34 H new ATOM 215 N THR A 17 4.200 18.545 -3.340 1.00 10.10 N ATOM 216 CA THR A 17 3.666 19.738 -2.763 1.00 60.45 C ATOM 217 C THR A 17 2.290 19.579 -2.102 1.00 14.35 C ATOM 218 O THR A 17 1.896 20.417 -1.288 1.00 13.21 O ATOM 219 CB THR A 17 3.629 20.847 -3.825 1.00 63.21 C ATOM 220 OG1 THR A 17 2.940 20.366 -5.006 1.00 11.44 O ATOM 221 CG2 THR A 17 5.043 21.264 -4.199 1.00 61.12 C ATOM 0 H THR A 17 3.915 18.385 -4.306 1.00 10.10 H new ATOM 0 HA THR A 17 4.338 20.004 -1.947 1.00 60.45 H new ATOM 0 HB THR A 17 3.100 21.709 -3.417 1.00 63.21 H new ATOM 0 HG1 THR A 17 2.916 21.075 -5.682 1.00 11.44 H new ATOM 0 HG21 THR A 17 5.003 22.051 -4.953 1.00 61.12 H new ATOM 0 HG22 THR A 17 5.559 21.635 -3.314 1.00 61.12 H new ATOM 0 HG23 THR A 17 5.582 20.405 -4.599 1.00 61.12 H new ATOM 229 N LYS A 18 1.591 18.494 -2.396 1.00 43.44 N ATOM 230 CA LYS A 18 0.230 18.236 -1.947 1.00 65.04 C ATOM 231 C LYS A 18 0.319 17.257 -0.772 1.00 32.41 C ATOM 232 O LYS A 18 1.373 16.695 -0.523 1.00 44.42 O ATOM 233 CB LYS A 18 -0.520 17.546 -3.126 1.00 12.53 C ATOM 234 CG LYS A 18 -1.996 17.230 -2.883 1.00 70.04 C ATOM 235 CD LYS A 18 -2.579 16.395 -4.018 1.00 51.11 C ATOM 236 CE LYS A 18 -4.051 16.064 -3.784 1.00 24.33 C ATOM 237 NZ LYS A 18 -4.920 17.266 -3.815 1.00 42.00 N ATOM 0 H LYS A 18 1.968 17.742 -2.974 1.00 43.44 H new ATOM 0 HA LYS A 18 -0.286 19.148 -1.647 1.00 65.04 H new ATOM 0 HB2 LYS A 18 -0.445 18.187 -4.004 1.00 12.53 H new ATOM 0 HB3 LYS A 18 -0.004 16.616 -3.365 1.00 12.53 H new ATOM 0 HG2 LYS A 18 -2.105 16.693 -1.941 1.00 70.04 H new ATOM 0 HG3 LYS A 18 -2.558 18.159 -2.787 1.00 70.04 H new ATOM 0 HD2 LYS A 18 -2.474 16.937 -4.958 1.00 51.11 H new ATOM 0 HD3 LYS A 18 -2.010 15.470 -4.117 1.00 51.11 H new ATOM 0 HE2 LYS A 18 -4.386 15.359 -4.545 1.00 24.33 H new ATOM 0 HE3 LYS A 18 -4.159 15.568 -2.820 1.00 24.33 H new ATOM 0 HZ1 LYS A 18 -5.916 16.977 -3.736 1.00 42.00 H new ATOM 0 HZ2 LYS A 18 -4.677 17.891 -3.020 1.00 42.00 H new ATOM 0 HZ3 LYS A 18 -4.778 17.774 -4.711 1.00 42.00 H new ATOM 251 N ALA A 19 -0.753 17.097 -0.049 1.00 12.21 N ATOM 252 CA ALA A 19 -0.819 16.131 1.033 1.00 22.42 C ATOM 253 C ALA A 19 -1.959 15.182 0.763 1.00 64.35 C ATOM 254 O ALA A 19 -3.098 15.624 0.606 1.00 31.23 O ATOM 255 CB ALA A 19 -0.992 16.834 2.366 1.00 74.15 C ATOM 0 H ALA A 19 -1.612 17.629 -0.186 1.00 12.21 H new ATOM 0 HA ALA A 19 0.112 15.567 1.084 1.00 22.42 H new ATOM 0 HB1 ALA A 19 -1.039 16.093 3.164 1.00 74.15 H new ATOM 0 HB2 ALA A 19 -0.147 17.500 2.539 1.00 74.15 H new ATOM 0 HB3 ALA A 19 -1.915 17.414 2.354 1.00 74.15 H new ATOM 261 N GLU A 20 -1.681 13.911 0.679 1.00 74.23 N ATOM 262 CA GLU A 20 -2.698 12.949 0.325 1.00 1.34 C ATOM 263 C GLU A 20 -2.581 11.651 1.133 1.00 15.01 C ATOM 264 O GLU A 20 -1.503 11.163 1.471 1.00 22.40 O ATOM 265 CB GLU A 20 -2.657 12.668 -1.201 1.00 41.30 C ATOM 266 CG GLU A 20 -3.651 11.614 -1.701 1.00 4.40 C ATOM 267 CD GLU A 20 -5.098 11.991 -1.473 1.00 52.51 C ATOM 268 OE1 GLU A 20 -5.487 12.235 -0.329 1.00 50.43 O ATOM 269 OE2 GLU A 20 -5.882 11.989 -2.426 1.00 24.44 O ATOM 0 H GLU A 20 -0.758 13.512 0.850 1.00 74.23 H new ATOM 0 HA GLU A 20 -3.666 13.382 0.578 1.00 1.34 H new ATOM 0 HB2 GLU A 20 -2.846 13.602 -1.731 1.00 41.30 H new ATOM 0 HB3 GLU A 20 -1.650 12.349 -1.468 1.00 41.30 H new ATOM 0 HG2 GLU A 20 -3.490 11.451 -2.767 1.00 4.40 H new ATOM 0 HG3 GLU A 20 -3.447 10.668 -1.200 1.00 4.40 H new ATOM 276 N LYS A 21 -3.724 11.134 1.442 1.00 14.53 N ATOM 277 CA LYS A 21 -3.890 10.069 2.375 1.00 73.31 C ATOM 278 C LYS A 21 -3.979 8.754 1.618 1.00 61.45 C ATOM 279 O LYS A 21 -4.982 8.494 0.947 1.00 63.01 O ATOM 280 CB LYS A 21 -5.221 10.347 3.094 1.00 11.03 C ATOM 281 CG LYS A 21 -5.574 9.455 4.265 1.00 2.23 C ATOM 282 CD LYS A 21 -4.931 9.968 5.549 1.00 21.02 C ATOM 283 CE LYS A 21 -5.440 11.350 5.919 1.00 24.11 C ATOM 284 NZ LYS A 21 -4.832 11.870 7.159 1.00 12.12 N ATOM 0 H LYS A 21 -4.603 11.455 1.035 1.00 14.53 H new ATOM 0 HA LYS A 21 -3.060 10.005 3.079 1.00 73.31 H new ATOM 0 HB2 LYS A 21 -5.205 11.378 3.447 1.00 11.03 H new ATOM 0 HB3 LYS A 21 -6.023 10.274 2.360 1.00 11.03 H new ATOM 0 HG2 LYS A 21 -6.657 9.416 4.385 1.00 2.23 H new ATOM 0 HG3 LYS A 21 -5.239 8.437 4.067 1.00 2.23 H new ATOM 0 HD2 LYS A 21 -5.139 9.274 6.363 1.00 21.02 H new ATOM 0 HD3 LYS A 21 -3.848 10.000 5.426 1.00 21.02 H new ATOM 0 HE2 LYS A 21 -5.232 12.040 5.101 1.00 24.11 H new ATOM 0 HE3 LYS A 21 -6.523 11.314 6.038 1.00 24.11 H new ATOM 0 HZ1 LYS A 21 -5.215 12.815 7.364 1.00 12.12 H new ATOM 0 HZ2 LYS A 21 -5.051 11.229 7.948 1.00 12.12 H new ATOM 0 HZ3 LYS A 21 -3.801 11.933 7.040 1.00 12.12 H new ATOM 298 N ARG A 22 -2.949 7.928 1.675 1.00 20.45 N ATOM 299 CA ARG A 22 -2.979 6.680 0.948 1.00 64.11 C ATOM 300 C ARG A 22 -2.677 5.444 1.801 1.00 51.53 C ATOM 301 O ARG A 22 -2.466 5.623 3.007 1.00 75.35 O ATOM 302 CB ARG A 22 -1.931 6.758 -0.171 1.00 31.33 C ATOM 303 CG ARG A 22 -2.194 7.830 -1.219 1.00 4.32 C ATOM 304 CD ARG A 22 -3.431 7.516 -2.040 1.00 10.45 C ATOM 305 NE ARG A 22 -3.684 8.543 -3.058 1.00 22.01 N ATOM 306 CZ ARG A 22 -3.677 8.333 -4.383 1.00 35.43 C ATOM 307 NH1 ARG A 22 -3.312 7.155 -4.876 1.00 10.54 N ATOM 308 NH2 ARG A 22 -3.977 9.322 -5.210 1.00 54.24 N ATOM 0 H ARG A 22 -2.097 8.098 2.209 1.00 20.45 H new ATOM 0 HA ARG A 22 -3.996 6.558 0.574 1.00 64.11 H new ATOM 0 HB2 ARG A 22 -0.954 6.940 0.277 1.00 31.33 H new ATOM 0 HB3 ARG A 22 -1.878 5.789 -0.668 1.00 31.33 H new ATOM 0 HG2 ARG A 22 -2.317 8.796 -0.729 1.00 4.32 H new ATOM 0 HG3 ARG A 22 -1.330 7.915 -1.879 1.00 4.32 H new ATOM 0 HD2 ARG A 22 -3.310 6.547 -2.524 1.00 10.45 H new ATOM 0 HD3 ARG A 22 -4.295 7.437 -1.380 1.00 10.45 H new ATOM 0 HE ARG A 22 -3.880 9.490 -2.733 1.00 22.01 H new ATOM 0 HH11 ARG A 22 -3.034 6.402 -4.246 1.00 10.54 H new ATOM 0 HH12 ARG A 22 -3.309 7.003 -5.885 1.00 10.54 H new ATOM 0 HH21 ARG A 22 -4.213 10.243 -4.840 1.00 54.24 H new ATOM 0 HH22 ARG A 22 -3.972 9.164 -6.218 1.00 54.24 H new ATOM 322 N ILE A 23 -2.613 4.252 1.299 1.00 11.41 N ATOM 323 CA ILE A 23 -2.398 3.099 2.155 1.00 45.05 C ATOM 324 C ILE A 23 -1.410 2.117 1.507 1.00 42.15 C ATOM 325 O ILE A 23 -1.411 1.950 0.299 1.00 32.51 O ATOM 326 CB ILE A 23 -3.806 2.468 2.566 1.00 12.20 C ATOM 327 CG1 ILE A 23 -3.719 1.201 3.448 1.00 64.21 C ATOM 328 CG2 ILE A 23 -4.705 2.225 1.356 1.00 65.14 C ATOM 329 CD1 ILE A 23 -3.411 -0.075 2.706 1.00 73.20 C ATOM 0 H ILE A 23 -2.705 4.038 0.306 1.00 11.41 H new ATOM 0 HA ILE A 23 -1.919 3.396 3.088 1.00 45.05 H new ATOM 0 HB ILE A 23 -4.264 3.232 3.194 1.00 12.20 H new ATOM 0 HG12 ILE A 23 -2.951 1.357 4.206 1.00 64.21 H new ATOM 0 HG13 ILE A 23 -4.666 1.078 3.974 1.00 64.21 H new ATOM 0 HG21 ILE A 23 -5.651 1.795 1.686 1.00 65.14 H new ATOM 0 HG22 ILE A 23 -4.894 3.170 0.847 1.00 65.14 H new ATOM 0 HG23 ILE A 23 -4.213 1.536 0.670 1.00 65.14 H new ATOM 0 HD11 ILE A 23 -3.371 -0.905 3.411 1.00 73.20 H new ATOM 0 HD12 ILE A 23 -4.190 -0.263 1.967 1.00 73.20 H new ATOM 0 HD13 ILE A 23 -2.449 0.020 2.203 1.00 73.20 H new ATOM 341 N TYR A 24 -0.526 1.537 2.302 1.00 13.15 N ATOM 342 CA TYR A 24 0.457 0.600 1.782 1.00 14.23 C ATOM 343 C TYR A 24 0.434 -0.664 2.637 1.00 41.55 C ATOM 344 O TYR A 24 -0.155 -0.680 3.723 1.00 43.54 O ATOM 345 CB TYR A 24 1.884 1.188 1.857 1.00 64.24 C ATOM 346 CG TYR A 24 2.445 1.386 3.263 1.00 71.22 C ATOM 347 CD1 TYR A 24 2.042 2.427 4.074 1.00 32.24 C ATOM 348 CD2 TYR A 24 3.400 0.511 3.762 1.00 23.34 C ATOM 349 CE1 TYR A 24 2.565 2.598 5.338 1.00 30.42 C ATOM 350 CE2 TYR A 24 3.925 0.671 5.021 1.00 40.24 C ATOM 351 CZ TYR A 24 3.506 1.715 5.804 1.00 74.45 C ATOM 352 OH TYR A 24 4.038 1.880 7.063 1.00 25.03 O ATOM 0 H TYR A 24 -0.469 1.698 3.308 1.00 13.15 H new ATOM 0 HA TYR A 24 0.207 0.388 0.742 1.00 14.23 H new ATOM 0 HB2 TYR A 24 2.557 0.531 1.306 1.00 64.24 H new ATOM 0 HB3 TYR A 24 1.888 2.150 1.345 1.00 64.24 H new ATOM 0 HD1 TYR A 24 1.301 3.123 3.711 1.00 32.24 H new ATOM 0 HD2 TYR A 24 3.737 -0.312 3.148 1.00 23.34 H new ATOM 0 HE1 TYR A 24 2.237 3.420 5.956 1.00 30.42 H new ATOM 0 HE2 TYR A 24 4.665 -0.023 5.392 1.00 40.24 H new ATOM 0 HH TYR A 24 3.374 2.305 7.646 1.00 25.03 H new ATOM 362 N TYR A 25 1.083 -1.687 2.159 1.00 73.42 N ATOM 363 CA TYR A 25 1.233 -2.897 2.928 1.00 2.41 C ATOM 364 C TYR A 25 2.451 -2.809 3.823 1.00 61.31 C ATOM 365 O TYR A 25 3.578 -2.861 3.329 1.00 21.05 O ATOM 366 CB TYR A 25 1.424 -4.054 1.932 1.00 73.43 C ATOM 367 CG TYR A 25 1.625 -5.429 2.548 1.00 34.04 C ATOM 368 CD1 TYR A 25 0.599 -6.072 3.228 1.00 64.42 C ATOM 369 CD2 TYR A 25 2.837 -6.094 2.415 1.00 23.44 C ATOM 370 CE1 TYR A 25 0.778 -7.338 3.759 1.00 20.01 C ATOM 371 CE2 TYR A 25 3.018 -7.358 2.931 1.00 3.13 C ATOM 372 CZ TYR A 25 1.991 -7.977 3.601 1.00 51.52 C ATOM 373 OH TYR A 25 2.169 -9.251 4.097 1.00 70.11 O ATOM 0 H TYR A 25 1.519 -1.711 1.237 1.00 73.42 H new ATOM 0 HA TYR A 25 0.355 -3.052 3.556 1.00 2.41 H new ATOM 0 HB2 TYR A 25 0.553 -4.093 1.278 1.00 73.43 H new ATOM 0 HB3 TYR A 25 2.285 -3.829 1.303 1.00 73.43 H new ATOM 0 HD1 TYR A 25 -0.354 -5.577 3.344 1.00 64.42 H new ATOM 0 HD2 TYR A 25 3.653 -5.611 1.897 1.00 23.44 H new ATOM 0 HE1 TYR A 25 -0.026 -7.822 4.293 1.00 20.01 H new ATOM 0 HE2 TYR A 25 3.966 -7.862 2.809 1.00 3.13 H new ATOM 0 HH TYR A 25 3.080 -9.555 3.900 1.00 70.11 H new ATOM 383 N ASN A 26 2.252 -2.618 5.114 1.00 53.31 N ATOM 384 CA ASN A 26 3.383 -2.610 6.022 1.00 12.12 C ATOM 385 C ASN A 26 3.862 -4.027 6.166 1.00 72.52 C ATOM 386 O ASN A 26 3.130 -4.920 6.619 1.00 62.13 O ATOM 387 CB ASN A 26 3.055 -2.029 7.394 1.00 53.22 C ATOM 388 CG ASN A 26 4.311 -1.921 8.253 1.00 31.33 C ATOM 389 OD1 ASN A 26 4.699 -2.876 8.935 1.00 3.25 O ATOM 390 ND2 ASN A 26 4.938 -0.766 8.243 1.00 74.15 N ATOM 0 H ASN A 26 1.342 -2.470 5.549 1.00 53.31 H new ATOM 0 HA ASN A 26 4.153 -1.963 5.602 1.00 12.12 H new ATOM 0 HB2 ASN A 26 2.603 -1.044 7.278 1.00 53.22 H new ATOM 0 HB3 ASN A 26 2.320 -2.660 7.894 1.00 53.22 H new ATOM 0 HD21 ASN A 26 5.775 -0.635 8.811 1.00 74.15 H new ATOM 0 HD22 ASN A 26 4.588 -0.001 7.667 1.00 74.15 H new ATOM 397 N SER A 27 5.084 -4.211 5.776 1.00 73.23 N ATOM 398 CA SER A 27 5.625 -5.524 5.610 1.00 74.22 C ATOM 399 C SER A 27 5.846 -6.270 6.942 1.00 41.30 C ATOM 400 O SER A 27 5.484 -7.436 7.057 1.00 51.24 O ATOM 401 CB SER A 27 6.850 -5.505 4.690 1.00 61.13 C ATOM 402 OG SER A 27 7.391 -6.805 4.466 1.00 4.54 O ATOM 0 H SER A 27 5.735 -3.455 5.564 1.00 73.23 H new ATOM 0 HA SER A 27 4.869 -6.123 5.102 1.00 74.22 H new ATOM 0 HB2 SER A 27 6.574 -5.061 3.733 1.00 61.13 H new ATOM 0 HB3 SER A 27 7.618 -4.867 5.128 1.00 61.13 H new ATOM 0 HG SER A 27 8.168 -6.738 3.873 1.00 4.54 H new ATOM 408 N ALA A 28 6.356 -5.594 7.955 1.00 53.44 N ATOM 409 CA ALA A 28 6.687 -6.248 9.212 1.00 72.54 C ATOM 410 C ALA A 28 5.426 -6.567 10.015 1.00 30.44 C ATOM 411 O ALA A 28 5.326 -7.604 10.685 1.00 51.52 O ATOM 412 CB ALA A 28 7.608 -5.361 10.037 1.00 31.01 C ATOM 0 H ALA A 28 6.551 -4.593 7.934 1.00 53.44 H new ATOM 0 HA ALA A 28 7.195 -7.184 8.981 1.00 72.54 H new ATOM 0 HB1 ALA A 28 7.849 -5.860 10.975 1.00 31.01 H new ATOM 0 HB2 ALA A 28 8.526 -5.172 9.480 1.00 31.01 H new ATOM 0 HB3 ALA A 28 7.110 -4.415 10.247 1.00 31.01 H new ATOM 418 N ARG A 29 4.462 -5.655 9.935 1.00 74.45 N ATOM 419 CA ARG A 29 3.192 -5.883 10.651 1.00 11.22 C ATOM 420 C ARG A 29 2.338 -6.891 9.865 1.00 13.34 C ATOM 421 O ARG A 29 1.396 -7.464 10.399 1.00 5.03 O ATOM 422 CB ARG A 29 2.337 -4.620 10.885 1.00 23.31 C ATOM 423 CG ARG A 29 3.031 -3.400 11.452 1.00 45.52 C ATOM 424 CD ARG A 29 3.718 -3.627 12.778 1.00 54.41 C ATOM 425 NE ARG A 29 4.259 -2.350 13.258 1.00 43.02 N ATOM 426 CZ ARG A 29 5.501 -1.906 13.015 1.00 25.23 C ATOM 427 NH1 ARG A 29 6.408 -2.729 12.512 1.00 4.12 N ATOM 428 NH2 ARG A 29 5.832 -0.647 13.297 1.00 14.32 N ATOM 0 H ARG A 29 4.520 -4.784 9.408 1.00 74.45 H new ATOM 0 HA ARG A 29 3.482 -6.252 11.635 1.00 11.22 H new ATOM 0 HB2 ARG A 29 1.886 -4.338 9.933 1.00 23.31 H new ATOM 0 HB3 ARG A 29 1.522 -4.886 11.558 1.00 23.31 H new ATOM 0 HG2 ARG A 29 3.769 -3.050 10.730 1.00 45.52 H new ATOM 0 HG3 ARG A 29 2.297 -2.603 11.570 1.00 45.52 H new ATOM 0 HD2 ARG A 29 3.013 -4.034 13.503 1.00 54.41 H new ATOM 0 HD3 ARG A 29 4.519 -4.358 12.667 1.00 54.41 H new ATOM 0 HE ARG A 29 3.646 -1.757 13.817 1.00 43.02 H new ATOM 0 HH11 ARG A 29 6.161 -3.698 12.310 1.00 4.12 H new ATOM 0 HH12 ARG A 29 7.353 -2.394 12.326 1.00 4.12 H new ATOM 0 HH21 ARG A 29 5.140 -0.016 13.700 1.00 14.32 H new ATOM 0 HH22 ARG A 29 6.778 -0.314 13.110 1.00 14.32 H new ATOM 442 N LYS A 30 2.740 -7.125 8.594 1.00 44.31 N ATOM 443 CA LYS A 30 1.997 -7.945 7.614 1.00 54.12 C ATOM 444 C LYS A 30 0.539 -7.432 7.504 1.00 1.02 C ATOM 445 O LYS A 30 -0.408 -8.174 7.264 1.00 44.31 O ATOM 446 CB LYS A 30 2.095 -9.461 7.984 1.00 44.30 C ATOM 447 CG LYS A 30 1.469 -10.422 6.973 1.00 75.12 C ATOM 448 CD LYS A 30 1.757 -11.873 7.302 1.00 14.51 C ATOM 449 CE LYS A 30 1.093 -12.793 6.291 1.00 41.53 C ATOM 450 NZ LYS A 30 1.478 -14.210 6.471 1.00 43.24 N ATOM 0 H LYS A 30 3.606 -6.741 8.216 1.00 44.31 H new ATOM 0 HA LYS A 30 2.445 -7.845 6.625 1.00 54.12 H new ATOM 0 HB2 LYS A 30 3.147 -9.721 8.105 1.00 44.30 H new ATOM 0 HB3 LYS A 30 1.616 -9.614 8.951 1.00 44.30 H new ATOM 0 HG2 LYS A 30 0.391 -10.265 6.946 1.00 75.12 H new ATOM 0 HG3 LYS A 30 1.849 -10.196 5.977 1.00 75.12 H new ATOM 0 HD2 LYS A 30 2.834 -12.044 7.305 1.00 14.51 H new ATOM 0 HD3 LYS A 30 1.395 -12.103 8.304 1.00 14.51 H new ATOM 0 HE2 LYS A 30 0.010 -12.701 6.378 1.00 41.53 H new ATOM 0 HE3 LYS A 30 1.360 -12.473 5.284 1.00 41.53 H new ATOM 0 HZ1 LYS A 30 0.998 -14.794 5.757 1.00 43.24 H new ATOM 0 HZ2 LYS A 30 2.508 -14.307 6.362 1.00 43.24 H new ATOM 0 HZ3 LYS A 30 1.200 -14.527 7.421 1.00 43.24 H new ATOM 464 N GLN A 31 0.400 -6.133 7.646 1.00 20.12 N ATOM 465 CA GLN A 31 -0.860 -5.423 7.716 1.00 32.42 C ATOM 466 C GLN A 31 -0.833 -4.122 6.988 1.00 61.12 C ATOM 467 O GLN A 31 0.182 -3.417 6.948 1.00 32.12 O ATOM 468 CB GLN A 31 -1.271 -5.176 9.168 1.00 24.23 C ATOM 469 CG GLN A 31 -1.614 -6.443 9.932 1.00 55.54 C ATOM 470 CD GLN A 31 -2.141 -6.183 11.320 1.00 53.05 C ATOM 471 OE1 GLN A 31 -1.937 -6.983 12.228 1.00 61.45 O ATOM 472 NE2 GLN A 31 -2.838 -5.087 11.502 1.00 73.13 N ATOM 0 H GLN A 31 1.204 -5.510 7.720 1.00 20.12 H new ATOM 0 HA GLN A 31 -1.592 -6.066 7.228 1.00 32.42 H new ATOM 0 HB2 GLN A 31 -0.460 -4.661 9.683 1.00 24.23 H new ATOM 0 HB3 GLN A 31 -2.133 -4.509 9.183 1.00 24.23 H new ATOM 0 HG2 GLN A 31 -2.358 -7.007 9.369 1.00 55.54 H new ATOM 0 HG3 GLN A 31 -0.724 -7.069 10.001 1.00 55.54 H new ATOM 0 HE21 GLN A 31 -2.988 -4.443 10.725 1.00 73.13 H new ATOM 0 HE22 GLN A 31 -3.230 -4.878 12.420 1.00 73.13 H new ATOM 481 N CYS A 32 -1.942 -3.840 6.395 1.00 62.32 N ATOM 482 CA CYS A 32 -1.995 -2.684 5.572 1.00 2.03 C ATOM 483 C CYS A 32 -2.155 -1.416 6.427 1.00 45.11 C ATOM 484 O CYS A 32 -2.954 -1.413 7.366 1.00 72.43 O ATOM 485 CB CYS A 32 -3.151 -2.824 4.580 1.00 13.14 C ATOM 486 SG CYS A 32 -2.981 -4.233 3.417 1.00 63.12 S ATOM 0 H CYS A 32 -2.805 -4.380 6.462 1.00 62.32 H new ATOM 0 HA CYS A 32 -1.061 -2.592 5.019 1.00 2.03 H new ATOM 0 HB2 CYS A 32 -4.081 -2.938 5.137 1.00 13.14 H new ATOM 0 HB3 CYS A 32 -3.235 -1.902 4.005 1.00 13.14 H new ATOM 491 N LEU A 33 -1.406 -0.366 6.133 1.00 43.12 N ATOM 492 CA LEU A 33 -1.362 0.845 6.951 1.00 45.03 C ATOM 493 C LEU A 33 -1.296 2.074 6.074 1.00 63.03 C ATOM 494 O LEU A 33 -0.753 2.064 4.982 1.00 53.10 O ATOM 495 CB LEU A 33 -0.138 0.810 7.889 1.00 52.10 C ATOM 496 CG LEU A 33 -0.180 -0.216 9.031 1.00 0.23 C ATOM 497 CD1 LEU A 33 1.118 -0.193 9.811 1.00 51.33 C ATOM 498 CD2 LEU A 33 -1.350 0.067 9.962 1.00 31.13 C ATOM 0 H LEU A 33 -0.803 -0.325 5.311 1.00 43.12 H new ATOM 0 HA LEU A 33 -2.272 0.888 7.550 1.00 45.03 H new ATOM 0 HB2 LEU A 33 0.749 0.614 7.286 1.00 52.10 H new ATOM 0 HB3 LEU A 33 -0.014 1.801 8.325 1.00 52.10 H new ATOM 0 HG LEU A 33 -0.312 -1.206 8.595 1.00 0.23 H new ATOM 0 HD11 LEU A 33 1.071 -0.926 10.617 1.00 51.33 H new ATOM 0 HD12 LEU A 33 1.946 -0.437 9.146 1.00 51.33 H new ATOM 0 HD13 LEU A 33 1.272 0.800 10.233 1.00 51.33 H new ATOM 0 HD21 LEU A 33 -1.363 -0.670 10.765 1.00 31.13 H new ATOM 0 HD22 LEU A 33 -1.243 1.065 10.388 1.00 31.13 H new ATOM 0 HD23 LEU A 33 -2.283 0.010 9.402 1.00 31.13 H new ATOM 510 N ARG A 34 -1.939 3.084 6.567 1.00 32.22 N ATOM 511 CA ARG A 34 -2.049 4.362 5.896 1.00 30.43 C ATOM 512 C ARG A 34 -0.741 5.198 6.051 1.00 61.24 C ATOM 513 O ARG A 34 -0.103 5.198 7.113 1.00 74.31 O ATOM 514 CB ARG A 34 -3.281 5.102 6.509 1.00 34.12 C ATOM 515 CG ARG A 34 -3.719 6.432 5.860 1.00 13.20 C ATOM 516 CD ARG A 34 -2.752 7.583 6.084 1.00 24.15 C ATOM 517 NE ARG A 34 -2.591 7.935 7.493 1.00 5.01 N ATOM 518 CZ ARG A 34 -1.692 8.808 7.950 1.00 24.25 C ATOM 519 NH1 ARG A 34 -1.059 9.603 7.109 1.00 61.12 N ATOM 520 NH2 ARG A 34 -1.502 8.950 9.252 1.00 74.32 N ATOM 0 H ARG A 34 -2.417 3.053 7.468 1.00 32.22 H new ATOM 0 HA ARG A 34 -2.190 4.220 4.825 1.00 30.43 H new ATOM 0 HB2 ARG A 34 -4.130 4.419 6.479 1.00 34.12 H new ATOM 0 HB3 ARG A 34 -3.066 5.297 7.560 1.00 34.12 H new ATOM 0 HG2 ARG A 34 -3.840 6.277 4.788 1.00 13.20 H new ATOM 0 HG3 ARG A 34 -4.696 6.711 6.254 1.00 13.20 H new ATOM 0 HD2 ARG A 34 -1.780 7.318 5.669 1.00 24.15 H new ATOM 0 HD3 ARG A 34 -3.105 8.457 5.536 1.00 24.15 H new ATOM 0 HE ARG A 34 -3.206 7.484 8.171 1.00 5.01 H new ATOM 0 HH11 ARG A 34 -1.257 9.550 6.110 1.00 61.12 H new ATOM 0 HH12 ARG A 34 -0.371 10.271 7.458 1.00 61.12 H new ATOM 0 HH21 ARG A 34 -2.044 8.391 9.911 1.00 74.32 H new ATOM 0 HH22 ARG A 34 -0.813 9.619 9.597 1.00 74.32 H new ATOM 534 N PHE A 35 -0.383 5.911 4.992 1.00 15.32 N ATOM 535 CA PHE A 35 0.810 6.787 4.987 1.00 54.12 C ATOM 536 C PHE A 35 0.463 8.030 4.176 1.00 12.40 C ATOM 537 O PHE A 35 -0.570 8.066 3.474 1.00 22.32 O ATOM 538 CB PHE A 35 2.036 6.104 4.354 1.00 74.32 C ATOM 539 CG PHE A 35 1.925 5.835 2.856 1.00 63.21 C ATOM 540 CD1 PHE A 35 1.019 4.927 2.337 1.00 73.44 C ATOM 541 CD2 PHE A 35 2.755 6.508 1.976 1.00 21.13 C ATOM 542 CE1 PHE A 35 0.943 4.700 0.978 1.00 41.25 C ATOM 543 CE2 PHE A 35 2.680 6.283 0.622 1.00 31.25 C ATOM 544 CZ PHE A 35 1.774 5.378 0.119 1.00 33.14 C ATOM 0 H PHE A 35 -0.898 5.908 4.112 1.00 15.32 H new ATOM 0 HA PHE A 35 1.070 7.028 6.018 1.00 54.12 H new ATOM 0 HB2 PHE A 35 2.912 6.728 4.532 1.00 74.32 H new ATOM 0 HB3 PHE A 35 2.210 5.157 4.866 1.00 74.32 H new ATOM 0 HD1 PHE A 35 0.362 4.389 3.005 1.00 73.44 H new ATOM 0 HD2 PHE A 35 3.472 7.220 2.359 1.00 21.13 H new ATOM 0 HE1 PHE A 35 0.230 3.989 0.589 1.00 41.25 H new ATOM 0 HE2 PHE A 35 3.335 6.819 -0.049 1.00 31.25 H new ATOM 0 HZ PHE A 35 1.716 5.201 -0.945 1.00 33.14 H new ATOM 554 N ASP A 36 1.293 9.049 4.289 1.00 3.25 N ATOM 555 CA ASP A 36 1.040 10.303 3.612 1.00 63.02 C ATOM 556 C ASP A 36 1.809 10.314 2.330 1.00 5.44 C ATOM 557 O ASP A 36 3.032 10.193 2.335 1.00 24.24 O ATOM 558 CB ASP A 36 1.366 11.514 4.502 1.00 73.45 C ATOM 559 CG ASP A 36 1.191 12.865 3.812 1.00 3.13 C ATOM 560 OD1 ASP A 36 0.030 13.304 3.605 1.00 73.22 O ATOM 561 OD2 ASP A 36 2.217 13.553 3.556 1.00 55.42 O ATOM 0 H ASP A 36 2.149 9.032 4.844 1.00 3.25 H new ATOM 0 HA ASP A 36 -0.024 10.387 3.389 1.00 63.02 H new ATOM 0 HB2 ASP A 36 0.727 11.484 5.385 1.00 73.45 H new ATOM 0 HB3 ASP A 36 2.395 11.428 4.851 1.00 73.45 H new ATOM 566 N TYR A 37 1.131 10.447 1.266 1.00 54.13 N ATOM 567 CA TYR A 37 1.718 10.489 -0.021 1.00 31.44 C ATOM 568 C TYR A 37 1.499 11.912 -0.481 1.00 52.51 C ATOM 569 O TYR A 37 0.414 12.432 -0.340 1.00 11.02 O ATOM 570 CB TYR A 37 0.963 9.482 -0.875 1.00 40.51 C ATOM 571 CG TYR A 37 1.531 9.230 -2.257 1.00 62.32 C ATOM 572 CD1 TYR A 37 1.157 9.981 -3.357 1.00 63.35 C ATOM 573 CD2 TYR A 37 2.446 8.206 -2.444 1.00 74.13 C ATOM 574 CE1 TYR A 37 1.687 9.711 -4.612 1.00 71.21 C ATOM 575 CE2 TYR A 37 2.979 7.934 -3.682 1.00 34.34 C ATOM 576 CZ TYR A 37 2.598 8.686 -4.762 1.00 52.13 C ATOM 577 OH TYR A 37 3.123 8.398 -6.003 1.00 1.53 O ATOM 0 H TYR A 37 0.115 10.533 1.257 1.00 54.13 H new ATOM 0 HA TYR A 37 2.778 10.238 -0.065 1.00 31.44 H new ATOM 0 HB2 TYR A 37 0.928 8.534 -0.339 1.00 40.51 H new ATOM 0 HB3 TYR A 37 -0.066 9.825 -0.983 1.00 40.51 H new ATOM 0 HD1 TYR A 37 0.446 10.785 -3.239 1.00 63.35 H new ATOM 0 HD2 TYR A 37 2.748 7.607 -1.597 1.00 74.13 H new ATOM 0 HE1 TYR A 37 1.388 10.300 -5.466 1.00 71.21 H new ATOM 0 HE2 TYR A 37 3.693 7.133 -3.802 1.00 34.34 H new ATOM 0 HH TYR A 37 3.159 9.216 -6.541 1.00 1.53 H new ATOM 587 N THR A 38 2.478 12.547 -1.036 1.00 40.31 N ATOM 588 CA THR A 38 2.364 13.954 -1.315 1.00 62.14 C ATOM 589 C THR A 38 2.023 14.250 -2.779 1.00 62.23 C ATOM 590 O THR A 38 2.355 15.312 -3.336 1.00 10.20 O ATOM 591 CB THR A 38 3.667 14.640 -0.915 1.00 65.15 C ATOM 592 OG1 THR A 38 4.754 13.902 -1.489 1.00 74.41 O ATOM 593 CG2 THR A 38 3.824 14.672 0.598 1.00 20.20 C ATOM 0 H THR A 38 3.365 12.123 -1.307 1.00 40.31 H new ATOM 0 HA THR A 38 1.532 14.346 -0.730 1.00 62.14 H new ATOM 0 HB THR A 38 3.659 15.668 -1.277 1.00 65.15 H new ATOM 0 HG1 THR A 38 4.532 13.657 -2.412 1.00 74.41 H new ATOM 0 HG21 THR A 38 4.761 15.166 0.856 1.00 20.20 H new ATOM 0 HG22 THR A 38 2.991 15.220 1.039 1.00 20.20 H new ATOM 0 HG23 THR A 38 3.833 13.653 0.985 1.00 20.20 H new ATOM 601 N GLY A 39 1.314 13.302 -3.359 1.00 20.24 N ATOM 602 CA GLY A 39 0.855 13.367 -4.733 1.00 23.34 C ATOM 603 C GLY A 39 1.902 13.391 -5.843 1.00 45.41 C ATOM 604 O GLY A 39 1.540 13.198 -7.008 1.00 75.42 O ATOM 0 H GLY A 39 1.035 12.447 -2.878 1.00 20.24 H new ATOM 0 HA2 GLY A 39 0.204 12.510 -4.908 1.00 23.34 H new ATOM 0 HA3 GLY A 39 0.240 14.261 -4.836 1.00 23.34 H new ATOM 608 N GLN A 40 3.159 13.611 -5.551 1.00 1.10 N ATOM 609 CA GLN A 40 4.142 13.761 -6.583 1.00 31.34 C ATOM 610 C GLN A 40 5.387 12.993 -6.170 1.00 2.31 C ATOM 611 O GLN A 40 5.815 13.153 -5.018 1.00 23.41 O ATOM 612 CB GLN A 40 4.440 15.260 -6.703 1.00 52.23 C ATOM 613 CG GLN A 40 5.393 15.668 -7.805 1.00 22.43 C ATOM 614 CD GLN A 40 5.593 17.172 -7.835 1.00 14.41 C ATOM 615 OE1 GLN A 40 5.501 17.845 -6.798 1.00 71.52 O ATOM 616 NE2 GLN A 40 5.825 17.719 -8.997 1.00 23.51 N ATOM 0 H GLN A 40 3.523 13.690 -4.601 1.00 1.10 H new ATOM 0 HA GLN A 40 3.798 13.375 -7.542 1.00 31.34 H new ATOM 0 HB2 GLN A 40 3.497 15.785 -6.854 1.00 52.23 H new ATOM 0 HB3 GLN A 40 4.848 15.605 -5.753 1.00 52.23 H new ATOM 0 HG2 GLN A 40 6.354 15.174 -7.659 1.00 22.43 H new ATOM 0 HG3 GLN A 40 5.005 15.332 -8.767 1.00 22.43 H new ATOM 0 HE21 GLN A 40 5.895 17.135 -9.831 1.00 23.51 H new ATOM 0 HE22 GLN A 40 5.937 18.730 -9.072 1.00 23.51 H new ATOM 625 N GLY A 41 5.948 12.140 -7.020 1.00 71.23 N ATOM 626 CA GLY A 41 7.263 11.635 -6.686 1.00 35.23 C ATOM 627 C GLY A 41 7.332 10.418 -5.800 1.00 23.35 C ATOM 628 O GLY A 41 8.220 10.348 -4.963 1.00 62.11 O ATOM 0 H GLY A 41 5.540 11.803 -7.892 1.00 71.23 H new ATOM 0 HA2 GLY A 41 7.782 11.405 -7.616 1.00 35.23 H new ATOM 0 HA3 GLY A 41 7.819 12.437 -6.201 1.00 35.23 H new ATOM 632 N GLY A 42 6.488 9.442 -5.983 1.00 14.21 N ATOM 633 CA GLY A 42 6.384 8.323 -5.081 1.00 10.52 C ATOM 634 C GLY A 42 6.814 7.019 -5.701 1.00 45.14 C ATOM 635 O GLY A 42 7.650 6.971 -6.607 1.00 51.21 O ATOM 0 H GLY A 42 5.843 9.398 -6.772 1.00 14.21 H new ATOM 0 HA2 GLY A 42 6.995 8.517 -4.199 1.00 10.52 H new ATOM 0 HA3 GLY A 42 5.352 8.233 -4.741 1.00 10.52 H new ATOM 639 N ASN A 43 6.211 5.978 -5.196 1.00 31.45 N ATOM 640 CA ASN A 43 6.506 4.605 -5.567 1.00 60.23 C ATOM 641 C ASN A 43 5.191 3.976 -5.973 1.00 41.13 C ATOM 642 O ASN A 43 4.118 4.538 -5.727 1.00 63.54 O ATOM 643 CB ASN A 43 7.067 3.869 -4.331 1.00 44.10 C ATOM 644 CG ASN A 43 7.543 2.442 -4.593 1.00 62.02 C ATOM 645 OD1 ASN A 43 6.774 1.496 -4.516 1.00 2.32 O ATOM 646 ND2 ASN A 43 8.800 2.288 -4.907 1.00 55.34 N ATOM 0 H ASN A 43 5.477 6.055 -4.492 1.00 31.45 H new ATOM 0 HA ASN A 43 7.234 4.551 -6.376 1.00 60.23 H new ATOM 0 HB2 ASN A 43 7.900 4.446 -3.930 1.00 44.10 H new ATOM 0 HB3 ASN A 43 6.296 3.844 -3.561 1.00 44.10 H new ATOM 0 HD21 ASN A 43 9.168 1.356 -5.097 1.00 55.34 H new ATOM 0 HD22 ASN A 43 9.415 3.100 -4.962 1.00 55.34 H new ATOM 653 N GLU A 44 5.288 2.816 -6.605 1.00 31.45 N ATOM 654 CA GLU A 44 4.157 2.070 -7.095 1.00 12.32 C ATOM 655 C GLU A 44 3.298 1.536 -5.965 1.00 73.21 C ATOM 656 O GLU A 44 2.088 1.326 -6.155 1.00 64.21 O ATOM 657 CB GLU A 44 4.633 0.936 -8.024 1.00 32.10 C ATOM 658 CG GLU A 44 5.588 -0.059 -7.390 1.00 34.12 C ATOM 659 CD GLU A 44 6.125 -1.045 -8.392 1.00 74.30 C ATOM 660 OE1 GLU A 44 5.504 -2.094 -8.624 1.00 63.02 O ATOM 661 OE2 GLU A 44 7.195 -0.785 -8.970 1.00 2.23 O ATOM 0 H GLU A 44 6.182 2.363 -6.792 1.00 31.45 H new ATOM 0 HA GLU A 44 3.528 2.750 -7.670 1.00 12.32 H new ATOM 0 HB2 GLU A 44 3.759 0.396 -8.389 1.00 32.10 H new ATOM 0 HB3 GLU A 44 5.119 1.379 -8.893 1.00 32.10 H new ATOM 0 HG2 GLU A 44 6.418 0.478 -6.930 1.00 34.12 H new ATOM 0 HG3 GLU A 44 5.075 -0.596 -6.593 1.00 34.12 H new ATOM 668 N ASN A 45 3.925 1.245 -4.810 1.00 72.31 N ATOM 669 CA ASN A 45 3.217 0.851 -3.581 1.00 51.12 C ATOM 670 C ASN A 45 2.396 2.041 -3.067 1.00 11.31 C ATOM 671 O ASN A 45 2.807 2.812 -2.194 1.00 45.23 O ATOM 672 CB ASN A 45 4.213 0.355 -2.520 1.00 3.34 C ATOM 673 CG ASN A 45 3.564 -0.076 -1.211 1.00 10.51 C ATOM 674 OD1 ASN A 45 2.420 -0.525 -1.172 1.00 20.21 O ATOM 675 ND2 ASN A 45 4.299 0.039 -0.139 1.00 62.54 N ATOM 0 H ASN A 45 4.939 1.277 -4.704 1.00 72.31 H new ATOM 0 HA ASN A 45 2.538 0.027 -3.799 1.00 51.12 H new ATOM 0 HB2 ASN A 45 4.774 -0.485 -2.929 1.00 3.34 H new ATOM 0 HB3 ASN A 45 4.932 1.148 -2.313 1.00 3.34 H new ATOM 0 HD21 ASN A 45 3.928 -0.248 0.767 1.00 62.54 H new ATOM 0 HD22 ASN A 45 5.244 0.416 -0.207 1.00 62.54 H new ATOM 682 N ASN A 46 1.275 2.188 -3.704 1.00 42.44 N ATOM 683 CA ASN A 46 0.344 3.246 -3.443 1.00 73.23 C ATOM 684 C ASN A 46 -1.080 2.738 -3.591 1.00 31.40 C ATOM 685 O ASN A 46 -1.658 2.808 -4.681 1.00 45.41 O ATOM 686 CB ASN A 46 0.674 4.431 -4.381 1.00 1.05 C ATOM 687 CG ASN A 46 -0.291 5.607 -4.342 1.00 61.01 C ATOM 688 OD1 ASN A 46 -1.012 5.828 -3.375 1.00 75.01 O ATOM 689 ND2 ASN A 46 -0.252 6.407 -5.385 1.00 3.43 N ATOM 0 H ASN A 46 0.972 1.555 -4.444 1.00 42.44 H new ATOM 0 HA ASN A 46 0.430 3.601 -2.416 1.00 73.23 H new ATOM 0 HB2 ASN A 46 1.670 4.797 -4.133 1.00 1.05 H new ATOM 0 HB3 ASN A 46 0.717 4.057 -5.404 1.00 1.05 H new ATOM 0 HD21 ASN A 46 -0.834 7.244 -5.408 1.00 3.43 H new ATOM 0 HD22 ASN A 46 0.361 6.190 -6.171 1.00 3.43 H new ATOM 696 N PHE A 47 -1.634 2.187 -2.545 1.00 35.21 N ATOM 697 CA PHE A 47 -2.992 1.699 -2.605 1.00 43.31 C ATOM 698 C PHE A 47 -3.908 2.818 -2.171 1.00 33.20 C ATOM 699 O PHE A 47 -3.561 3.629 -1.297 1.00 53.33 O ATOM 700 CB PHE A 47 -3.188 0.468 -1.711 1.00 64.42 C ATOM 701 CG PHE A 47 -2.230 -0.652 -2.006 1.00 3.21 C ATOM 702 CD1 PHE A 47 -2.321 -1.365 -3.184 1.00 22.21 C ATOM 703 CD2 PHE A 47 -1.236 -0.982 -1.104 1.00 74.24 C ATOM 704 CE1 PHE A 47 -1.437 -2.389 -3.457 1.00 4.02 C ATOM 705 CE2 PHE A 47 -0.350 -2.005 -1.372 1.00 41.00 C ATOM 706 CZ PHE A 47 -0.450 -2.709 -2.549 1.00 14.34 C ATOM 0 H PHE A 47 -1.172 2.063 -1.644 1.00 35.21 H new ATOM 0 HA PHE A 47 -3.222 1.390 -3.625 1.00 43.31 H new ATOM 0 HB2 PHE A 47 -3.075 0.766 -0.668 1.00 64.42 H new ATOM 0 HB3 PHE A 47 -4.208 0.102 -1.830 1.00 64.42 H new ATOM 0 HD1 PHE A 47 -3.092 -1.119 -3.899 1.00 22.21 H new ATOM 0 HD2 PHE A 47 -1.152 -0.432 -0.178 1.00 74.24 H new ATOM 0 HE1 PHE A 47 -1.518 -2.940 -4.382 1.00 4.02 H new ATOM 0 HE2 PHE A 47 0.421 -2.253 -0.658 1.00 41.00 H new ATOM 0 HZ PHE A 47 0.242 -3.510 -2.762 1.00 14.34 H new ATOM 716 N ARG A 48 -5.033 2.913 -2.817 1.00 51.21 N ATOM 717 CA ARG A 48 -6.036 3.881 -2.491 1.00 21.43 C ATOM 718 C ARG A 48 -7.131 3.237 -1.624 1.00 3.12 C ATOM 719 O ARG A 48 -7.887 3.924 -0.931 1.00 71.33 O ATOM 720 CB ARG A 48 -6.685 4.434 -3.783 1.00 62.22 C ATOM 721 CG ARG A 48 -7.728 5.515 -3.517 1.00 45.34 C ATOM 722 CD ARG A 48 -7.071 6.730 -2.918 1.00 22.42 C ATOM 723 NE ARG A 48 -7.960 7.498 -2.039 1.00 13.13 N ATOM 724 CZ ARG A 48 -7.744 8.758 -1.703 1.00 31.40 C ATOM 725 NH1 ARG A 48 -7.104 9.558 -2.550 1.00 60.01 N ATOM 726 NH2 ARG A 48 -8.289 9.255 -0.602 1.00 51.22 N ATOM 0 H ARG A 48 -5.283 2.308 -3.599 1.00 51.21 H new ATOM 0 HA ARG A 48 -5.561 4.694 -1.941 1.00 21.43 H new ATOM 0 HB2 ARG A 48 -5.906 4.841 -4.428 1.00 62.22 H new ATOM 0 HB3 ARG A 48 -7.153 3.613 -4.327 1.00 62.22 H new ATOM 0 HG2 ARG A 48 -8.230 5.784 -4.447 1.00 45.34 H new ATOM 0 HG3 ARG A 48 -8.493 5.135 -2.840 1.00 45.34 H new ATOM 0 HD2 ARG A 48 -6.193 6.418 -2.352 1.00 22.42 H new ATOM 0 HD3 ARG A 48 -6.719 7.377 -3.721 1.00 22.42 H new ATOM 0 HE ARG A 48 -8.789 7.035 -1.667 1.00 13.13 H new ATOM 0 HH11 ARG A 48 -6.785 9.198 -3.449 1.00 60.01 H new ATOM 0 HH12 ARG A 48 -6.932 10.532 -2.301 1.00 60.01 H new ATOM 0 HH21 ARG A 48 -8.876 8.665 -0.012 1.00 51.22 H new ATOM 0 HH22 ARG A 48 -8.121 10.228 -0.344 1.00 51.22 H new ATOM 740 N ARG A 49 -7.166 1.909 -1.627 1.00 21.31 N ATOM 741 CA ARG A 49 -8.206 1.176 -0.933 1.00 42.33 C ATOM 742 C ARG A 49 -7.578 0.005 -0.173 1.00 22.12 C ATOM 743 O ARG A 49 -6.722 -0.717 -0.703 1.00 44.22 O ATOM 744 CB ARG A 49 -9.186 0.661 -1.997 1.00 74.05 C ATOM 745 CG ARG A 49 -10.305 -0.219 -1.488 1.00 15.52 C ATOM 746 CD ARG A 49 -11.211 -0.641 -2.631 1.00 2.12 C ATOM 747 NE ARG A 49 -11.873 0.503 -3.260 1.00 42.33 N ATOM 748 CZ ARG A 49 -12.208 0.584 -4.551 1.00 5.43 C ATOM 749 NH1 ARG A 49 -11.964 -0.422 -5.375 1.00 62.55 N ATOM 750 NH2 ARG A 49 -12.774 1.679 -5.030 1.00 24.10 N ATOM 0 H ARG A 49 -6.482 1.322 -2.105 1.00 21.31 H new ATOM 0 HA ARG A 49 -8.727 1.809 -0.214 1.00 42.33 H new ATOM 0 HB2 ARG A 49 -9.626 1.519 -2.505 1.00 74.05 H new ATOM 0 HB3 ARG A 49 -8.622 0.103 -2.744 1.00 74.05 H new ATOM 0 HG2 ARG A 49 -9.889 -1.101 -1.001 1.00 15.52 H new ATOM 0 HG3 ARG A 49 -10.884 0.317 -0.736 1.00 15.52 H new ATOM 0 HD2 ARG A 49 -10.625 -1.176 -3.378 1.00 2.12 H new ATOM 0 HD3 ARG A 49 -11.964 -1.335 -2.259 1.00 2.12 H new ATOM 0 HE ARG A 49 -12.096 1.301 -2.666 1.00 42.33 H new ATOM 0 HH11 ARG A 49 -11.516 -1.270 -5.026 1.00 62.55 H new ATOM 0 HH12 ARG A 49 -12.224 -0.350 -6.359 1.00 62.55 H new ATOM 0 HH21 ARG A 49 -12.958 2.470 -4.413 1.00 24.10 H new ATOM 0 HH22 ARG A 49 -13.027 1.733 -6.017 1.00 24.10 H new ATOM 764 N THR A 50 -8.028 -0.177 1.067 1.00 13.10 N ATOM 765 CA THR A 50 -7.457 -1.149 1.982 1.00 40.44 C ATOM 766 C THR A 50 -7.682 -2.608 1.523 1.00 61.31 C ATOM 767 O THR A 50 -6.798 -3.433 1.684 1.00 62.43 O ATOM 768 CB THR A 50 -7.930 -0.918 3.463 1.00 65.25 C ATOM 769 OG1 THR A 50 -7.204 -1.758 4.367 1.00 1.35 O ATOM 770 CG2 THR A 50 -9.419 -1.180 3.631 1.00 4.33 C ATOM 0 H THR A 50 -8.805 0.352 1.463 1.00 13.10 H new ATOM 0 HA THR A 50 -6.379 -0.986 1.963 1.00 40.44 H new ATOM 0 HB THR A 50 -7.733 0.129 3.695 1.00 65.25 H new ATOM 0 HG1 THR A 50 -7.513 -1.597 5.283 1.00 1.35 H new ATOM 0 HG21 THR A 50 -9.704 -1.009 4.669 1.00 4.33 H new ATOM 0 HG22 THR A 50 -9.982 -0.507 2.984 1.00 4.33 H new ATOM 0 HG23 THR A 50 -9.640 -2.212 3.360 1.00 4.33 H new ATOM 778 N TYR A 51 -8.844 -2.919 0.914 1.00 4.34 N ATOM 779 CA TYR A 51 -9.080 -4.284 0.402 1.00 22.05 C ATOM 780 C TYR A 51 -8.214 -4.524 -0.830 1.00 14.13 C ATOM 781 O TYR A 51 -7.859 -5.631 -1.137 1.00 15.35 O ATOM 782 CB TYR A 51 -10.571 -4.533 0.088 1.00 43.04 C ATOM 783 CG TYR A 51 -10.854 -5.888 -0.563 1.00 71.45 C ATOM 784 CD1 TYR A 51 -10.734 -7.076 0.155 1.00 71.11 C ATOM 785 CD2 TYR A 51 -11.233 -5.969 -1.900 1.00 25.33 C ATOM 786 CE1 TYR A 51 -10.981 -8.302 -0.445 1.00 74.23 C ATOM 787 CE2 TYR A 51 -11.483 -7.188 -2.504 1.00 65.50 C ATOM 788 CZ TYR A 51 -11.356 -8.350 -1.775 1.00 1.01 C ATOM 789 OH TYR A 51 -11.601 -9.569 -2.382 1.00 3.42 O ATOM 0 H TYR A 51 -9.613 -2.265 0.767 1.00 4.34 H new ATOM 0 HA TYR A 51 -8.801 -4.994 1.181 1.00 22.05 H new ATOM 0 HB2 TYR A 51 -11.143 -4.460 1.013 1.00 43.04 H new ATOM 0 HB3 TYR A 51 -10.929 -3.743 -0.572 1.00 43.04 H new ATOM 0 HD1 TYR A 51 -10.444 -7.042 1.195 1.00 71.11 H new ATOM 0 HD2 TYR A 51 -11.334 -5.062 -2.477 1.00 25.33 H new ATOM 0 HE1 TYR A 51 -10.881 -9.215 0.124 1.00 74.23 H new ATOM 0 HE2 TYR A 51 -11.776 -7.229 -3.543 1.00 65.50 H new ATOM 0 HH TYR A 51 -11.855 -9.424 -3.317 1.00 3.42 H new ATOM 799 N ASP A 52 -7.935 -3.462 -1.526 1.00 2.04 N ATOM 800 CA ASP A 52 -7.039 -3.629 -2.686 1.00 12.22 C ATOM 801 C ASP A 52 -5.660 -4.080 -2.191 1.00 15.32 C ATOM 802 O ASP A 52 -5.079 -5.018 -2.719 1.00 72.34 O ATOM 803 CB ASP A 52 -6.949 -2.377 -3.539 1.00 44.50 C ATOM 804 CG ASP A 52 -6.047 -2.545 -4.750 1.00 32.44 C ATOM 805 OD1 ASP A 52 -6.232 -3.514 -5.517 1.00 51.25 O ATOM 806 OD2 ASP A 52 -5.166 -1.689 -4.973 1.00 35.14 O ATOM 0 H ASP A 52 -8.277 -2.518 -1.348 1.00 2.04 H new ATOM 0 HA ASP A 52 -7.458 -4.396 -3.338 1.00 12.22 H new ATOM 0 HB2 ASP A 52 -7.949 -2.100 -3.874 1.00 44.50 H new ATOM 0 HB3 ASP A 52 -6.578 -1.554 -2.928 1.00 44.50 H new ATOM 811 N CYS A 53 -5.234 -3.450 -1.114 1.00 55.00 N ATOM 812 CA CYS A 53 -3.989 -3.872 -0.435 1.00 4.25 C ATOM 813 C CYS A 53 -4.108 -5.336 0.081 1.00 54.44 C ATOM 814 O CYS A 53 -3.272 -6.204 -0.188 1.00 72.22 O ATOM 815 CB CYS A 53 -3.675 -2.933 0.736 1.00 75.44 C ATOM 816 SG CYS A 53 -2.207 -3.399 1.723 1.00 41.14 S ATOM 0 H CYS A 53 -5.709 -2.657 -0.684 1.00 55.00 H new ATOM 0 HA CYS A 53 -3.176 -3.823 -1.160 1.00 4.25 H new ATOM 0 HB2 CYS A 53 -3.528 -1.926 0.346 1.00 75.44 H new ATOM 0 HB3 CYS A 53 -4.542 -2.896 1.396 1.00 75.44 H new ATOM 821 N GLN A 54 -5.197 -5.546 0.813 1.00 61.13 N ATOM 822 CA GLN A 54 -5.551 -6.828 1.428 1.00 63.15 C ATOM 823 C GLN A 54 -5.605 -7.976 0.409 1.00 73.13 C ATOM 824 O GLN A 54 -4.992 -9.028 0.594 1.00 73.13 O ATOM 825 CB GLN A 54 -6.853 -6.719 2.215 1.00 52.10 C ATOM 826 CG GLN A 54 -7.245 -7.992 2.941 1.00 44.52 C ATOM 827 CD GLN A 54 -8.457 -7.804 3.813 1.00 71.40 C ATOM 828 OE1 GLN A 54 -9.593 -7.995 3.378 1.00 33.51 O ATOM 829 NE2 GLN A 54 -8.235 -7.435 5.043 1.00 54.31 N ATOM 0 H GLN A 54 -5.879 -4.811 1.002 1.00 61.13 H new ATOM 0 HA GLN A 54 -4.752 -7.074 2.128 1.00 63.15 H new ATOM 0 HB2 GLN A 54 -6.759 -5.913 2.942 1.00 52.10 H new ATOM 0 HB3 GLN A 54 -7.656 -6.441 1.532 1.00 52.10 H new ATOM 0 HG2 GLN A 54 -7.444 -8.777 2.211 1.00 44.52 H new ATOM 0 HG3 GLN A 54 -6.409 -8.330 3.553 1.00 44.52 H new ATOM 0 HE21 GLN A 54 -7.279 -7.287 5.366 1.00 54.31 H new ATOM 0 HE22 GLN A 54 -9.017 -7.295 5.682 1.00 54.31 H new ATOM 838 N ARG A 55 -6.303 -7.735 -0.668 1.00 21.32 N ATOM 839 CA ARG A 55 -6.469 -8.691 -1.740 1.00 65.40 C ATOM 840 C ARG A 55 -5.133 -8.910 -2.401 1.00 3.40 C ATOM 841 O ARG A 55 -4.815 -10.072 -2.668 1.00 33.50 O ATOM 842 CB ARG A 55 -7.487 -8.176 -2.753 1.00 22.21 C ATOM 843 CG ARG A 55 -7.788 -9.104 -3.909 1.00 3.33 C ATOM 844 CD ARG A 55 -8.725 -8.421 -4.876 1.00 5.42 C ATOM 845 NE ARG A 55 -9.094 -9.253 -6.011 1.00 62.42 N ATOM 846 CZ ARG A 55 -9.142 -8.815 -7.280 1.00 42.21 C ATOM 847 NH1 ARG A 55 -8.609 -7.628 -7.604 1.00 52.23 N ATOM 848 NH2 ARG A 55 -9.669 -9.578 -8.228 1.00 54.41 N ATOM 0 H ARG A 55 -6.784 -6.851 -0.832 1.00 21.32 H new ATOM 0 HA ARG A 55 -6.839 -9.635 -1.340 1.00 65.40 H new ATOM 0 HB2 ARG A 55 -8.419 -7.964 -2.229 1.00 22.21 H new ATOM 0 HB3 ARG A 55 -7.125 -7.230 -3.155 1.00 22.21 H new ATOM 0 HG2 ARG A 55 -6.864 -9.381 -4.416 1.00 3.33 H new ATOM 0 HG3 ARG A 55 -8.238 -10.026 -3.541 1.00 3.33 H new ATOM 0 HD2 ARG A 55 -9.629 -8.123 -4.345 1.00 5.42 H new ATOM 0 HD3 ARG A 55 -8.255 -7.508 -5.242 1.00 5.42 H new ATOM 0 HE ARG A 55 -9.331 -10.229 -5.832 1.00 62.42 H new ATOM 0 HH11 ARG A 55 -8.166 -7.055 -6.886 1.00 52.23 H new ATOM 0 HH12 ARG A 55 -8.647 -7.298 -8.568 1.00 52.23 H new ATOM 0 HH21 ARG A 55 -10.039 -10.499 -7.994 1.00 54.41 H new ATOM 0 HH22 ARG A 55 -9.704 -9.243 -9.191 1.00 54.41 H new ATOM 862 N THR A 56 -4.315 -7.917 -2.666 1.00 72.41 N ATOM 863 CA THR A 56 -3.115 -8.198 -3.370 1.00 11.34 C ATOM 864 C THR A 56 -1.995 -8.761 -2.464 1.00 71.50 C ATOM 865 O THR A 56 -1.347 -9.725 -2.855 1.00 13.21 O ATOM 866 CB THR A 56 -2.625 -6.964 -4.225 1.00 14.20 C ATOM 867 OG1 THR A 56 -1.519 -7.321 -5.061 1.00 62.52 O ATOM 868 CG2 THR A 56 -2.186 -5.814 -3.341 1.00 53.14 C ATOM 0 H THR A 56 -4.463 -6.941 -2.408 1.00 72.41 H new ATOM 0 HA THR A 56 -3.360 -8.996 -4.071 1.00 11.34 H new ATOM 0 HB THR A 56 -3.474 -6.657 -4.836 1.00 14.20 H new ATOM 0 HG1 THR A 56 -1.236 -6.540 -5.581 1.00 62.52 H new ATOM 0 HG21 THR A 56 -1.855 -4.982 -3.963 1.00 53.14 H new ATOM 0 HG22 THR A 56 -3.022 -5.493 -2.720 1.00 53.14 H new ATOM 0 HG23 THR A 56 -1.364 -6.139 -2.703 1.00 53.14 H new ATOM 876 N CYS A 57 -1.778 -8.252 -1.253 1.00 50.42 N ATOM 877 CA CYS A 57 -0.673 -8.666 -0.414 1.00 42.41 C ATOM 878 C CYS A 57 -0.959 -9.694 0.678 1.00 52.35 C ATOM 879 O CYS A 57 -0.042 -10.314 1.211 1.00 30.32 O ATOM 880 CB CYS A 57 0.096 -7.478 0.108 1.00 71.10 C ATOM 881 SG CYS A 57 1.092 -6.673 -1.166 1.00 54.44 S ATOM 0 H CYS A 57 -2.371 -7.538 -0.831 1.00 50.42 H new ATOM 0 HA CYS A 57 -0.046 -9.236 -1.100 1.00 42.41 H new ATOM 0 HB2 CYS A 57 -0.603 -6.754 0.527 1.00 71.10 H new ATOM 0 HB3 CYS A 57 0.746 -7.801 0.921 1.00 71.10 H new ATOM 886 N LEU A 58 -2.221 -9.847 1.045 1.00 2.52 N ATOM 887 CA LEU A 58 -2.558 -10.708 2.167 1.00 34.24 C ATOM 888 C LEU A 58 -3.077 -12.044 1.682 1.00 14.14 C ATOM 889 O LEU A 58 -2.941 -13.063 2.372 1.00 14.33 O ATOM 890 CB LEU A 58 -3.548 -9.956 3.132 1.00 33.42 C ATOM 891 CG LEU A 58 -3.977 -10.610 4.483 1.00 32.35 C ATOM 892 CD1 LEU A 58 -4.999 -11.729 4.308 1.00 72.32 C ATOM 893 CD2 LEU A 58 -2.760 -11.104 5.257 1.00 41.42 C ATOM 0 H LEU A 58 -3.016 -9.396 0.592 1.00 2.52 H new ATOM 0 HA LEU A 58 -1.663 -10.934 2.746 1.00 34.24 H new ATOM 0 HB2 LEU A 58 -3.099 -8.991 3.368 1.00 33.42 H new ATOM 0 HB3 LEU A 58 -4.458 -9.754 2.568 1.00 33.42 H new ATOM 0 HG LEU A 58 -4.470 -9.829 5.061 1.00 32.35 H new ATOM 0 HD11 LEU A 58 -5.256 -12.143 5.283 1.00 72.32 H new ATOM 0 HD12 LEU A 58 -5.896 -11.331 3.834 1.00 72.32 H new ATOM 0 HD13 LEU A 58 -4.575 -12.514 3.681 1.00 72.32 H new ATOM 0 HD21 LEU A 58 -3.084 -11.556 6.195 1.00 41.42 H new ATOM 0 HD22 LEU A 58 -2.227 -11.846 4.662 1.00 41.42 H new ATOM 0 HD23 LEU A 58 -2.098 -10.264 5.468 1.00 41.42 H new ATOM 905 N TYR A 59 -3.632 -12.073 0.496 1.00 64.34 N ATOM 906 CA TYR A 59 -4.092 -13.308 -0.052 1.00 62.14 C ATOM 907 C TYR A 59 -2.980 -13.911 -0.878 1.00 63.32 C ATOM 908 O TYR A 59 -2.945 -13.752 -2.113 1.00 22.14 O ATOM 909 CB TYR A 59 -5.352 -13.143 -0.904 1.00 42.44 C ATOM 910 CG TYR A 59 -6.590 -12.689 -0.158 1.00 5.42 C ATOM 911 CD1 TYR A 59 -7.036 -13.356 0.976 1.00 1.11 C ATOM 912 CD2 TYR A 59 -7.336 -11.629 -0.625 1.00 22.25 C ATOM 913 CE1 TYR A 59 -8.196 -12.964 1.617 1.00 20.42 C ATOM 914 CE2 TYR A 59 -8.486 -11.223 0.012 1.00 30.12 C ATOM 915 CZ TYR A 59 -8.914 -11.892 1.129 1.00 43.13 C ATOM 916 OH TYR A 59 -10.091 -11.511 1.738 1.00 71.42 O ATOM 0 H TYR A 59 -3.772 -11.257 -0.099 1.00 64.34 H new ATOM 0 HA TYR A 59 -4.361 -13.967 0.774 1.00 62.14 H new ATOM 0 HB2 TYR A 59 -5.142 -12.424 -1.696 1.00 42.44 H new ATOM 0 HB3 TYR A 59 -5.570 -14.095 -1.388 1.00 42.44 H new ATOM 0 HD1 TYR A 59 -6.470 -14.191 1.361 1.00 1.11 H new ATOM 0 HD2 TYR A 59 -7.011 -11.105 -1.511 1.00 22.25 H new ATOM 0 HE1 TYR A 59 -8.538 -13.493 2.494 1.00 20.42 H new ATOM 0 HE2 TYR A 59 -9.048 -10.382 -0.366 1.00 30.12 H new ATOM 0 HH TYR A 59 -10.235 -10.551 1.601 1.00 71.42 H new ATOM 926 N THR A 60 -2.053 -14.544 -0.232 1.00 43.41 N ATOM 927 CA THR A 60 -0.811 -14.791 -0.859 1.00 31.35 C ATOM 928 C THR A 60 -0.324 -16.235 -0.619 1.00 4.55 C ATOM 929 O THR A 60 -0.584 -17.098 -1.496 1.00 43.45 O ATOM 930 CB THR A 60 0.208 -13.663 -0.404 1.00 13.45 C ATOM 931 OG1 THR A 60 1.461 -13.751 -1.060 1.00 74.01 O ATOM 932 CG2 THR A 60 0.413 -13.621 1.117 1.00 4.30 C ATOM 933 OXT THR A 60 0.297 -16.539 0.420 1.00 0.00 O ATOM 0 H THR A 60 -2.139 -14.894 0.722 1.00 43.41 H new ATOM 0 HA THR A 60 -0.908 -14.729 -1.943 1.00 31.35 H new ATOM 0 HB THR A 60 -0.263 -12.728 -0.706 1.00 13.45 H new ATOM 0 HG1 THR A 60 2.047 -13.033 -0.743 1.00 74.01 H new ATOM 0 HG21 THR A 60 1.120 -12.830 1.367 1.00 4.30 H new ATOM 0 HG22 THR A 60 -0.540 -13.424 1.607 1.00 4.30 H new ATOM 0 HG23 THR A 60 0.805 -14.579 1.458 1.00 4.30 H new