USER MOD reduce.3.24.130724 H: found=0, std=0, add=426, rem=0, adj=17 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 54 GLN : amide:sc= -0.343 X(o=-0.34,f=-0.084) USER MOD Set 1.2: A 59 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 30 LYS NZ :NH3+ -178:sc= 0.632 (180deg=0) USER MOD Set 2.2: A 31 GLN : amide:sc= 0.583 K(o=1.2,f=-0.83) USER MOD Set 3.1: A 24 TYR OH : rot -30:sc= -0.0975 USER MOD Set 3.2: A 26 ASN : amide:sc= 1.2 K(o=1.1,f=-5.5!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -47:sc= 0.00195 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 173:sc=-0.00512 (180deg=-0.0721) USER MOD Single : A 21 LYS NZ :NH3+ -167:sc= -0.0341 (180deg=-0.232) USER MOD Single : A 25 TYR OH : rot 180:sc= -0.235 USER MOD Single : A 27 SER OG : rot -78:sc= 1.23 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -117:sc= 1.26 USER MOD Single : A 40 GLN : amide:sc= -0.522 K(o=-0.52,f=-1.5) USER MOD Single : A 43 ASN : amide:sc= -2.71! K(o=-2.7!,f=-1.9) USER MOD Single : A 45 ASN : amide:sc= -0.581 K(o=-0.58,f=-1.4) USER MOD Single : A 46 ASN : amide:sc= -0.448 X(o=-0.45,f=-0.83) USER MOD Single : A 50 THR OG1 : rot -24:sc= 0.0149 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 58 N PRO A 4 2.446 -10.682 -4.786 1.00 33.35 N ATOM 59 CA PRO A 4 2.798 -9.657 -5.763 1.00 52.35 C ATOM 60 C PRO A 4 3.999 -8.868 -5.219 1.00 53.32 C ATOM 61 O PRO A 4 3.941 -8.366 -4.085 1.00 30.21 O ATOM 62 CB PRO A 4 1.549 -8.784 -5.879 1.00 21.54 C ATOM 63 CG PRO A 4 0.450 -9.603 -5.280 1.00 71.53 C ATOM 64 CD PRO A 4 1.096 -10.483 -4.242 1.00 4.44 C ATOM 0 HA PRO A 4 3.083 -10.051 -6.739 1.00 52.35 H new ATOM 0 HB2 PRO A 4 1.675 -7.842 -5.346 1.00 21.54 H new ATOM 0 HB3 PRO A 4 1.335 -8.536 -6.919 1.00 21.54 H new ATOM 0 HG2 PRO A 4 -0.310 -8.964 -4.830 1.00 71.53 H new ATOM 0 HG3 PRO A 4 -0.048 -10.202 -6.042 1.00 71.53 H new ATOM 0 HD2 PRO A 4 1.120 -10.004 -3.263 1.00 4.44 H new ATOM 0 HD3 PRO A 4 0.564 -11.427 -4.123 1.00 4.44 H new ATOM 72 N SER A 5 5.058 -8.737 -5.985 1.00 52.41 N ATOM 73 CA SER A 5 6.291 -8.071 -5.562 1.00 22.10 C ATOM 74 C SER A 5 6.129 -6.584 -5.151 1.00 0.22 C ATOM 75 O SER A 5 7.058 -5.973 -4.617 1.00 2.03 O ATOM 76 CB SER A 5 7.326 -8.223 -6.660 1.00 65.24 C ATOM 77 OG SER A 5 7.488 -9.601 -6.980 1.00 1.55 O ATOM 0 H SER A 5 5.098 -9.094 -6.940 1.00 52.41 H new ATOM 0 HA SER A 5 6.615 -8.565 -4.646 1.00 22.10 H new ATOM 0 HB2 SER A 5 7.015 -7.668 -7.545 1.00 65.24 H new ATOM 0 HB3 SER A 5 8.277 -7.801 -6.337 1.00 65.24 H new ATOM 0 HG SER A 5 8.156 -9.695 -7.691 1.00 1.55 H new ATOM 83 N LEU A 6 4.940 -6.032 -5.351 1.00 45.13 N ATOM 84 CA LEU A 6 4.715 -4.624 -5.047 1.00 3.41 C ATOM 85 C LEU A 6 4.538 -4.410 -3.543 1.00 61.24 C ATOM 86 O LEU A 6 4.658 -3.309 -3.040 1.00 55.21 O ATOM 87 CB LEU A 6 3.520 -4.066 -5.827 1.00 0.41 C ATOM 88 CG LEU A 6 3.611 -4.130 -7.355 1.00 1.30 C ATOM 89 CD1 LEU A 6 2.330 -3.615 -7.982 1.00 21.42 C ATOM 90 CD2 LEU A 6 4.808 -3.334 -7.865 1.00 23.14 C ATOM 0 H LEU A 6 4.127 -6.528 -5.717 1.00 45.13 H new ATOM 0 HA LEU A 6 5.600 -4.073 -5.364 1.00 3.41 H new ATOM 0 HB2 LEU A 6 2.627 -4.607 -5.515 1.00 0.41 H new ATOM 0 HB3 LEU A 6 3.379 -3.025 -5.537 1.00 0.41 H new ATOM 0 HG LEU A 6 3.749 -5.172 -7.643 1.00 1.30 H new ATOM 0 HD11 LEU A 6 2.410 -3.667 -9.068 1.00 21.42 H new ATOM 0 HD12 LEU A 6 1.491 -4.227 -7.650 1.00 21.42 H new ATOM 0 HD13 LEU A 6 2.167 -2.581 -7.679 1.00 21.42 H new ATOM 0 HD21 LEU A 6 4.849 -3.396 -8.952 1.00 23.14 H new ATOM 0 HD22 LEU A 6 4.706 -2.291 -7.565 1.00 23.14 H new ATOM 0 HD23 LEU A 6 5.725 -3.745 -7.443 1.00 23.14 H new ATOM 102 N CYS A 7 4.306 -5.514 -2.838 1.00 33.22 N ATOM 103 CA CYS A 7 4.092 -5.489 -1.394 1.00 51.14 C ATOM 104 C CYS A 7 5.401 -5.381 -0.651 1.00 12.42 C ATOM 105 O CYS A 7 5.441 -5.012 0.511 1.00 23.04 O ATOM 106 CB CYS A 7 3.429 -6.783 -0.953 1.00 74.13 C ATOM 107 SG CYS A 7 1.863 -7.154 -1.775 1.00 12.14 S ATOM 0 H CYS A 7 4.261 -6.447 -3.249 1.00 33.22 H new ATOM 0 HA CYS A 7 3.466 -4.625 -1.170 1.00 51.14 H new ATOM 0 HB2 CYS A 7 4.120 -7.607 -1.131 1.00 74.13 H new ATOM 0 HB3 CYS A 7 3.256 -6.738 0.122 1.00 74.13 H new ATOM 112 N ASP A 8 6.463 -5.721 -1.343 1.00 4.14 N ATOM 113 CA ASP A 8 7.801 -5.749 -0.770 1.00 62.35 C ATOM 114 C ASP A 8 8.454 -4.375 -0.810 1.00 5.03 C ATOM 115 O ASP A 8 9.469 -4.095 -0.154 1.00 62.23 O ATOM 116 CB ASP A 8 8.659 -6.741 -1.568 1.00 12.25 C ATOM 117 CG ASP A 8 10.069 -6.912 -1.020 1.00 23.43 C ATOM 118 OD1 ASP A 8 10.222 -7.461 0.095 1.00 40.22 O ATOM 119 OD2 ASP A 8 11.052 -6.507 -1.703 1.00 64.13 O ATOM 0 H ASP A 8 6.430 -5.989 -2.327 1.00 4.14 H new ATOM 0 HA ASP A 8 7.725 -6.055 0.273 1.00 62.35 H new ATOM 0 HB2 ASP A 8 8.162 -7.711 -1.577 1.00 12.25 H new ATOM 0 HB3 ASP A 8 8.720 -6.404 -2.603 1.00 12.25 H new ATOM 124 N LEU A 9 7.794 -3.505 -1.530 1.00 32.12 N ATOM 125 CA LEU A 9 8.196 -2.138 -1.695 1.00 14.43 C ATOM 126 C LEU A 9 7.763 -1.342 -0.457 1.00 34.21 C ATOM 127 O LEU A 9 6.751 -1.661 0.170 1.00 52.12 O ATOM 128 CB LEU A 9 7.515 -1.562 -2.936 1.00 23.34 C ATOM 129 CG LEU A 9 7.834 -2.238 -4.270 1.00 54.43 C ATOM 130 CD1 LEU A 9 7.095 -1.545 -5.396 1.00 45.10 C ATOM 131 CD2 LEU A 9 9.332 -2.237 -4.532 1.00 52.24 C ATOM 0 H LEU A 9 6.937 -3.738 -2.031 1.00 32.12 H new ATOM 0 HA LEU A 9 9.278 -2.077 -1.813 1.00 14.43 H new ATOM 0 HB2 LEU A 9 6.437 -1.604 -2.783 1.00 23.34 H new ATOM 0 HB3 LEU A 9 7.785 -0.509 -3.015 1.00 23.34 H new ATOM 0 HG LEU A 9 7.502 -3.275 -4.220 1.00 54.43 H new ATOM 0 HD11 LEU A 9 7.330 -2.035 -6.341 1.00 45.10 H new ATOM 0 HD12 LEU A 9 6.022 -1.601 -5.215 1.00 45.10 H new ATOM 0 HD13 LEU A 9 7.401 -0.500 -5.443 1.00 45.10 H new ATOM 0 HD21 LEU A 9 9.535 -2.723 -5.486 1.00 52.24 H new ATOM 0 HD22 LEU A 9 9.695 -1.210 -4.564 1.00 52.24 H new ATOM 0 HD23 LEU A 9 9.841 -2.778 -3.734 1.00 52.24 H new ATOM 143 N PRO A 10 8.524 -0.320 -0.082 1.00 33.24 N ATOM 144 CA PRO A 10 8.221 0.506 1.073 1.00 1.20 C ATOM 145 C PRO A 10 7.169 1.554 0.740 1.00 63.32 C ATOM 146 O PRO A 10 6.803 1.761 -0.441 1.00 71.15 O ATOM 147 CB PRO A 10 9.564 1.197 1.381 1.00 74.40 C ATOM 148 CG PRO A 10 10.545 0.668 0.386 1.00 63.42 C ATOM 149 CD PRO A 10 9.740 0.124 -0.741 1.00 33.30 C ATOM 0 HA PRO A 10 7.824 -0.075 1.906 1.00 1.20 H new ATOM 0 HB2 PRO A 10 9.472 2.280 1.299 1.00 74.40 H new ATOM 0 HB3 PRO A 10 9.888 0.981 2.399 1.00 74.40 H new ATOM 0 HG2 PRO A 10 11.214 1.457 0.042 1.00 63.42 H new ATOM 0 HG3 PRO A 10 11.169 -0.108 0.829 1.00 63.42 H new ATOM 0 HD2 PRO A 10 9.537 0.883 -1.496 1.00 33.30 H new ATOM 0 HD3 PRO A 10 10.251 -0.697 -1.244 1.00 33.30 H new ATOM 157 N ALA A 11 6.697 2.208 1.782 1.00 50.05 N ATOM 158 CA ALA A 11 5.808 3.326 1.668 1.00 11.42 C ATOM 159 C ALA A 11 6.615 4.478 1.172 1.00 74.03 C ATOM 160 O ALA A 11 7.563 4.911 1.850 1.00 73.40 O ATOM 161 CB ALA A 11 5.289 3.684 3.047 1.00 61.44 C ATOM 0 H ALA A 11 6.930 1.966 2.745 1.00 50.05 H new ATOM 0 HA ALA A 11 4.977 3.094 1.002 1.00 11.42 H new ATOM 0 HB1 ALA A 11 4.611 4.534 2.971 1.00 61.44 H new ATOM 0 HB2 ALA A 11 4.756 2.831 3.468 1.00 61.44 H new ATOM 0 HB3 ALA A 11 6.126 3.944 3.695 1.00 61.44 H new ATOM 167 N ASP A 12 6.256 5.010 0.059 1.00 73.32 N ATOM 168 CA ASP A 12 6.982 6.129 -0.420 1.00 23.34 C ATOM 169 C ASP A 12 6.066 7.308 -0.353 1.00 22.35 C ATOM 170 O ASP A 12 4.907 7.207 -0.712 1.00 0.24 O ATOM 171 CB ASP A 12 7.537 5.952 -1.826 1.00 21.21 C ATOM 172 CG ASP A 12 8.679 6.933 -2.109 1.00 15.23 C ATOM 173 OD1 ASP A 12 8.640 8.093 -1.639 1.00 71.34 O ATOM 174 OD2 ASP A 12 9.655 6.556 -2.792 1.00 5.41 O ATOM 0 H ASP A 12 5.481 4.697 -0.526 1.00 73.32 H new ATOM 0 HA ASP A 12 7.863 6.265 0.207 1.00 23.34 H new ATOM 0 HB2 ASP A 12 7.895 4.930 -1.950 1.00 21.21 H new ATOM 0 HB3 ASP A 12 6.740 6.101 -2.554 1.00 21.21 H new ATOM 179 N SER A 13 6.541 8.379 0.112 1.00 12.45 N ATOM 180 CA SER A 13 5.740 9.531 0.337 1.00 65.52 C ATOM 181 C SER A 13 6.112 10.614 -0.638 1.00 72.23 C ATOM 182 O SER A 13 5.362 11.557 -0.872 1.00 43.04 O ATOM 183 CB SER A 13 5.872 9.980 1.777 1.00 1.32 C ATOM 184 OG SER A 13 5.518 8.891 2.634 1.00 40.41 O ATOM 0 H SER A 13 7.523 8.500 0.359 1.00 12.45 H new ATOM 0 HA SER A 13 4.690 9.290 0.168 1.00 65.52 H new ATOM 0 HB2 SER A 13 6.893 10.303 1.979 1.00 1.32 H new ATOM 0 HB3 SER A 13 5.224 10.835 1.966 1.00 1.32 H new ATOM 0 HG SER A 13 5.601 9.170 3.570 1.00 40.41 H new ATOM 190 N GLY A 14 7.278 10.432 -1.226 1.00 14.20 N ATOM 191 CA GLY A 14 7.848 11.470 -2.025 1.00 74.44 C ATOM 192 C GLY A 14 8.250 12.630 -1.158 1.00 24.23 C ATOM 193 O GLY A 14 8.094 12.593 0.079 1.00 40.24 O ATOM 0 H GLY A 14 7.835 9.580 -1.160 1.00 14.20 H new ATOM 0 HA2 GLY A 14 8.717 11.090 -2.562 1.00 74.44 H new ATOM 0 HA3 GLY A 14 7.128 11.799 -2.775 1.00 74.44 H new ATOM 197 N SER A 15 8.793 13.612 -1.727 1.00 4.41 N ATOM 198 CA SER A 15 9.162 14.781 -1.012 1.00 53.41 C ATOM 199 C SER A 15 8.314 15.949 -1.533 1.00 54.12 C ATOM 200 O SER A 15 8.779 17.087 -1.693 1.00 4.12 O ATOM 201 CB SER A 15 10.679 15.005 -1.000 1.00 45.03 C ATOM 202 OG SER A 15 11.079 15.961 -0.022 1.00 13.31 O ATOM 0 H SER A 15 9.006 13.645 -2.724 1.00 4.41 H new ATOM 0 HA SER A 15 8.938 14.675 0.049 1.00 53.41 H new ATOM 0 HB2 SER A 15 11.182 14.058 -0.805 1.00 45.03 H new ATOM 0 HB3 SER A 15 11.002 15.341 -1.986 1.00 45.03 H new ATOM 0 HG SER A 15 10.506 16.753 -0.085 1.00 13.31 H new ATOM 208 N GLY A 16 7.072 15.612 -1.889 1.00 22.04 N ATOM 209 CA GLY A 16 6.187 16.502 -2.566 1.00 63.20 C ATOM 210 C GLY A 16 5.588 17.602 -1.712 1.00 63.31 C ATOM 211 O GLY A 16 5.779 17.659 -0.493 1.00 10.15 O ATOM 0 H GLY A 16 6.667 14.694 -1.702 1.00 22.04 H new ATOM 0 HA2 GLY A 16 6.726 16.962 -3.394 1.00 63.20 H new ATOM 0 HA3 GLY A 16 5.374 15.919 -2.999 1.00 63.20 H new ATOM 215 N THR A 17 4.865 18.436 -2.366 1.00 31.05 N ATOM 216 CA THR A 17 4.213 19.549 -1.723 1.00 2.12 C ATOM 217 C THR A 17 2.693 19.500 -1.478 1.00 10.34 C ATOM 218 O THR A 17 2.145 20.421 -0.867 1.00 71.34 O ATOM 219 CB THR A 17 4.818 20.946 -1.933 1.00 33.32 C ATOM 220 OG1 THR A 17 5.042 21.187 -3.345 1.00 60.53 O ATOM 221 CG2 THR A 17 6.128 21.095 -1.170 1.00 22.32 C ATOM 0 H THR A 17 4.699 18.377 -3.371 1.00 31.05 H new ATOM 0 HA THR A 17 4.547 19.299 -0.716 1.00 2.12 H new ATOM 0 HB THR A 17 4.110 21.681 -1.550 1.00 33.32 H new ATOM 0 HG1 THR A 17 5.426 22.080 -3.468 1.00 60.53 H new ATOM 0 HG21 THR A 17 6.534 22.093 -1.336 1.00 22.32 H new ATOM 0 HG22 THR A 17 5.947 20.950 -0.105 1.00 22.32 H new ATOM 0 HG23 THR A 17 6.841 20.350 -1.522 1.00 22.32 H new ATOM 229 N LYS A 18 1.997 18.462 -1.915 1.00 4.42 N ATOM 230 CA LYS A 18 0.579 18.217 -1.725 1.00 24.22 C ATOM 231 C LYS A 18 0.473 17.219 -0.526 1.00 50.23 C ATOM 232 O LYS A 18 1.484 16.919 0.123 1.00 54.31 O ATOM 233 CB LYS A 18 0.018 17.621 -3.064 1.00 31.04 C ATOM 234 CG LYS A 18 -1.471 17.215 -3.090 1.00 30.04 C ATOM 235 CD LYS A 18 -2.402 18.317 -2.582 1.00 50.35 C ATOM 236 CE LYS A 18 -2.318 19.583 -3.406 1.00 23.53 C ATOM 237 NZ LYS A 18 -2.720 19.369 -4.810 1.00 63.32 N ATOM 0 H LYS A 18 2.442 17.716 -2.450 1.00 4.42 H new ATOM 0 HA LYS A 18 -0.002 19.111 -1.496 1.00 24.22 H new ATOM 0 HB2 LYS A 18 0.181 18.354 -3.854 1.00 31.04 H new ATOM 0 HB3 LYS A 18 0.612 16.742 -3.317 1.00 31.04 H new ATOM 0 HG2 LYS A 18 -1.752 16.952 -4.110 1.00 30.04 H new ATOM 0 HG3 LYS A 18 -1.609 16.322 -2.481 1.00 30.04 H new ATOM 0 HD2 LYS A 18 -3.429 17.951 -2.590 1.00 50.35 H new ATOM 0 HD3 LYS A 18 -2.154 18.547 -1.546 1.00 50.35 H new ATOM 0 HE2 LYS A 18 -2.956 20.346 -2.961 1.00 23.53 H new ATOM 0 HE3 LYS A 18 -1.297 19.965 -3.377 1.00 23.53 H new ATOM 0 HZ1 LYS A 18 -2.760 20.284 -5.303 1.00 63.32 H new ATOM 0 HZ2 LYS A 18 -2.026 18.752 -5.280 1.00 63.32 H new ATOM 0 HZ3 LYS A 18 -3.657 18.920 -4.838 1.00 63.32 H new ATOM 251 N ALA A 19 -0.750 16.698 -0.240 1.00 71.23 N ATOM 252 CA ALA A 19 -1.056 16.131 1.097 1.00 22.52 C ATOM 253 C ALA A 19 -2.159 15.065 0.920 1.00 33.35 C ATOM 254 O ALA A 19 -3.324 15.440 0.751 1.00 24.03 O ATOM 255 CB ALA A 19 -1.425 17.199 2.112 1.00 45.32 C ATOM 0 H ALA A 19 -1.524 16.660 -0.903 1.00 71.23 H new ATOM 0 HA ALA A 19 -0.163 15.662 1.510 1.00 22.52 H new ATOM 0 HB1 ALA A 19 -1.639 16.730 3.072 1.00 45.32 H new ATOM 0 HB2 ALA A 19 -0.594 17.895 2.226 1.00 45.32 H new ATOM 0 HB3 ALA A 19 -2.307 17.739 1.767 1.00 45.32 H new ATOM 261 N GLU A 20 -1.855 13.790 0.908 1.00 74.31 N ATOM 262 CA GLU A 20 -2.908 12.811 0.665 1.00 53.23 C ATOM 263 C GLU A 20 -2.736 11.515 1.483 1.00 4.31 C ATOM 264 O GLU A 20 -1.643 10.966 1.623 1.00 43.21 O ATOM 265 CB GLU A 20 -2.959 12.485 -0.843 1.00 42.12 C ATOM 266 CG GLU A 20 -3.987 11.437 -1.248 1.00 24.41 C ATOM 267 CD GLU A 20 -5.395 11.872 -0.983 1.00 22.43 C ATOM 268 OE1 GLU A 20 -5.861 11.758 0.158 1.00 4.12 O ATOM 269 OE2 GLU A 20 -6.064 12.317 -1.916 1.00 31.32 O ATOM 0 H GLU A 20 -0.922 13.406 1.057 1.00 74.31 H new ATOM 0 HA GLU A 20 -3.847 13.257 0.993 1.00 53.23 H new ATOM 0 HB2 GLU A 20 -3.167 13.405 -1.390 1.00 42.12 H new ATOM 0 HB3 GLU A 20 -1.973 12.143 -1.158 1.00 42.12 H new ATOM 0 HG2 GLU A 20 -3.874 11.215 -2.309 1.00 24.41 H new ATOM 0 HG3 GLU A 20 -3.789 10.512 -0.706 1.00 24.41 H new ATOM 276 N LYS A 21 -3.873 11.076 2.008 1.00 24.30 N ATOM 277 CA LYS A 21 -3.983 9.989 2.975 1.00 25.33 C ATOM 278 C LYS A 21 -4.152 8.689 2.204 1.00 21.51 C ATOM 279 O LYS A 21 -5.229 8.445 1.629 1.00 41.22 O ATOM 280 CB LYS A 21 -5.294 10.257 3.768 1.00 14.51 C ATOM 281 CG LYS A 21 -5.660 9.270 4.870 1.00 35.21 C ATOM 282 CD LYS A 21 -4.973 9.587 6.181 1.00 32.22 C ATOM 283 CE LYS A 21 -5.374 8.603 7.274 1.00 12.21 C ATOM 284 NZ LYS A 21 -6.826 8.572 7.530 1.00 32.01 N ATOM 0 H LYS A 21 -4.777 11.481 1.764 1.00 24.30 H new ATOM 0 HA LYS A 21 -3.113 9.927 3.629 1.00 25.33 H new ATOM 0 HB2 LYS A 21 -5.221 11.249 4.214 1.00 14.51 H new ATOM 0 HB3 LYS A 21 -6.118 10.288 3.056 1.00 14.51 H new ATOM 0 HG2 LYS A 21 -6.740 9.279 5.018 1.00 35.21 H new ATOM 0 HG3 LYS A 21 -5.389 8.262 4.556 1.00 35.21 H new ATOM 0 HD2 LYS A 21 -3.892 9.558 6.043 1.00 32.22 H new ATOM 0 HD3 LYS A 21 -5.228 10.600 6.491 1.00 32.22 H new ATOM 0 HE2 LYS A 21 -5.041 7.604 6.993 1.00 12.21 H new ATOM 0 HE3 LYS A 21 -4.855 8.865 8.196 1.00 12.21 H new ATOM 0 HZ1 LYS A 21 -7.011 8.060 8.416 1.00 32.01 H new ATOM 0 HZ2 LYS A 21 -7.185 9.545 7.610 1.00 32.01 H new ATOM 0 HZ3 LYS A 21 -7.307 8.089 6.744 1.00 32.01 H new ATOM 298 N ARG A 22 -3.139 7.849 2.149 1.00 51.03 N ATOM 299 CA ARG A 22 -3.274 6.619 1.398 1.00 33.14 C ATOM 300 C ARG A 22 -2.911 5.358 2.155 1.00 63.53 C ATOM 301 O ARG A 22 -2.599 5.481 3.350 1.00 42.12 O ATOM 302 CB ARG A 22 -2.394 6.706 0.156 1.00 63.20 C ATOM 303 CG ARG A 22 -2.885 7.672 -0.895 1.00 22.22 C ATOM 304 CD ARG A 22 -4.230 7.245 -1.419 1.00 74.15 C ATOM 305 NE ARG A 22 -4.650 8.055 -2.554 1.00 54.32 N ATOM 306 CZ ARG A 22 -4.781 7.578 -3.788 1.00 61.22 C ATOM 307 NH1 ARG A 22 -4.428 6.313 -4.050 1.00 64.53 N ATOM 308 NH2 ARG A 22 -5.222 8.366 -4.754 1.00 30.23 N ATOM 0 H ARG A 22 -2.236 7.989 2.602 1.00 51.03 H new ATOM 0 HA ARG A 22 -4.334 6.532 1.160 1.00 33.14 H new ATOM 0 HB2 ARG A 22 -1.389 6.999 0.459 1.00 63.20 H new ATOM 0 HB3 ARG A 22 -2.317 5.714 -0.289 1.00 63.20 H new ATOM 0 HG2 ARG A 22 -2.955 8.674 -0.472 1.00 22.22 H new ATOM 0 HG3 ARG A 22 -2.168 7.722 -1.715 1.00 22.22 H new ATOM 0 HD2 ARG A 22 -4.188 6.197 -1.716 1.00 74.15 H new ATOM 0 HD3 ARG A 22 -4.971 7.322 -0.623 1.00 74.15 H new ATOM 0 HE ARG A 22 -4.855 9.041 -2.394 1.00 54.32 H new ATOM 0 HH11 ARG A 22 -4.061 5.721 -3.305 1.00 64.53 H new ATOM 0 HH12 ARG A 22 -4.526 5.941 -4.995 1.00 64.53 H new ATOM 0 HH21 ARG A 22 -5.461 9.337 -4.551 1.00 30.23 H new ATOM 0 HH22 ARG A 22 -5.324 8.003 -5.702 1.00 30.23 H new ATOM 322 N ILE A 23 -2.922 4.178 1.600 1.00 13.21 N ATOM 323 CA ILE A 23 -2.618 2.996 2.378 1.00 30.21 C ATOM 324 C ILE A 23 -1.729 2.033 1.584 1.00 61.42 C ATOM 325 O ILE A 23 -1.891 1.881 0.389 1.00 10.32 O ATOM 326 CB ILE A 23 -3.935 2.323 2.899 1.00 61.04 C ATOM 327 CG1 ILE A 23 -3.639 1.147 3.828 1.00 35.01 C ATOM 328 CG2 ILE A 23 -4.842 1.895 1.747 1.00 30.53 C ATOM 329 CD1 ILE A 23 -4.860 0.609 4.534 1.00 44.23 C ATOM 0 H ILE A 23 -3.136 4.003 0.618 1.00 13.21 H new ATOM 0 HA ILE A 23 -2.046 3.289 3.258 1.00 30.21 H new ATOM 0 HB ILE A 23 -4.468 3.076 3.479 1.00 61.04 H new ATOM 0 HG12 ILE A 23 -3.182 0.344 3.249 1.00 35.01 H new ATOM 0 HG13 ILE A 23 -2.907 1.459 4.573 1.00 35.01 H new ATOM 0 HG21 ILE A 23 -5.745 1.433 2.147 1.00 30.53 H new ATOM 0 HG22 ILE A 23 -5.114 2.768 1.154 1.00 30.53 H new ATOM 0 HG23 ILE A 23 -4.316 1.178 1.117 1.00 30.53 H new ATOM 0 HD11 ILE A 23 -4.572 -0.224 5.176 1.00 44.23 H new ATOM 0 HD12 ILE A 23 -5.306 1.397 5.141 1.00 44.23 H new ATOM 0 HD13 ILE A 23 -5.585 0.265 3.796 1.00 44.23 H new ATOM 341 N TYR A 24 -0.759 1.448 2.232 1.00 32.53 N ATOM 342 CA TYR A 24 0.158 0.530 1.573 1.00 50.12 C ATOM 343 C TYR A 24 0.225 -0.727 2.419 1.00 62.33 C ATOM 344 O TYR A 24 -0.237 -0.733 3.569 1.00 14.23 O ATOM 345 CB TYR A 24 1.594 1.144 1.484 1.00 52.35 C ATOM 346 CG TYR A 24 2.304 1.330 2.830 1.00 74.23 C ATOM 347 CD1 TYR A 24 1.943 2.324 3.711 1.00 60.10 C ATOM 348 CD2 TYR A 24 3.327 0.474 3.212 1.00 72.33 C ATOM 349 CE1 TYR A 24 2.558 2.463 4.933 1.00 53.00 C ATOM 350 CE2 TYR A 24 3.955 0.611 4.429 1.00 44.22 C ATOM 351 CZ TYR A 24 3.561 1.605 5.286 1.00 60.14 C ATOM 352 OH TYR A 24 4.170 1.736 6.517 1.00 1.12 O ATOM 0 H TYR A 24 -0.574 1.586 3.226 1.00 32.53 H new ATOM 0 HA TYR A 24 -0.194 0.324 0.562 1.00 50.12 H new ATOM 0 HB2 TYR A 24 2.208 0.503 0.852 1.00 52.35 H new ATOM 0 HB3 TYR A 24 1.529 2.112 0.988 1.00 52.35 H new ATOM 0 HD1 TYR A 24 1.157 3.012 3.436 1.00 60.10 H new ATOM 0 HD2 TYR A 24 3.636 -0.314 2.542 1.00 72.33 H new ATOM 0 HE1 TYR A 24 2.250 3.246 5.610 1.00 53.00 H new ATOM 0 HE2 TYR A 24 4.754 -0.061 4.707 1.00 44.22 H new ATOM 0 HH TYR A 24 4.152 2.676 6.793 1.00 1.12 H new ATOM 362 N TYR A 25 0.780 -1.773 1.871 1.00 50.24 N ATOM 363 CA TYR A 25 0.982 -2.959 2.662 1.00 54.22 C ATOM 364 C TYR A 25 2.287 -2.848 3.423 1.00 23.22 C ATOM 365 O TYR A 25 3.349 -2.902 2.804 1.00 30.42 O ATOM 366 CB TYR A 25 1.076 -4.169 1.697 1.00 13.42 C ATOM 367 CG TYR A 25 1.168 -5.526 2.395 1.00 31.14 C ATOM 368 CD1 TYR A 25 0.021 -6.174 2.835 1.00 4.44 C ATOM 369 CD2 TYR A 25 2.395 -6.155 2.602 1.00 21.11 C ATOM 370 CE1 TYR A 25 0.087 -7.407 3.457 1.00 42.24 C ATOM 371 CE2 TYR A 25 2.469 -7.387 3.226 1.00 72.40 C ATOM 372 CZ TYR A 25 1.311 -8.007 3.650 1.00 30.14 C ATOM 373 OH TYR A 25 1.379 -9.242 4.269 1.00 1.23 O ATOM 0 H TYR A 25 1.095 -1.831 0.903 1.00 50.24 H new ATOM 0 HA TYR A 25 0.159 -3.082 3.366 1.00 54.22 H new ATOM 0 HB2 TYR A 25 0.202 -4.168 1.045 1.00 13.42 H new ATOM 0 HB3 TYR A 25 1.950 -4.042 1.058 1.00 13.42 H new ATOM 0 HD1 TYR A 25 -0.941 -5.706 2.688 1.00 4.44 H new ATOM 0 HD2 TYR A 25 3.302 -5.672 2.270 1.00 21.11 H new ATOM 0 HE1 TYR A 25 -0.816 -7.897 3.790 1.00 42.24 H new ATOM 0 HE2 TYR A 25 3.427 -7.861 3.381 1.00 72.40 H new ATOM 0 HH TYR A 25 2.315 -9.527 4.328 1.00 1.23 H new ATOM 383 N ASN A 26 2.241 -2.607 4.725 1.00 23.23 N ATOM 384 CA ASN A 26 3.477 -2.588 5.501 1.00 31.04 C ATOM 385 C ASN A 26 3.984 -4.008 5.574 1.00 44.01 C ATOM 386 O ASN A 26 3.348 -4.900 6.153 1.00 52.51 O ATOM 387 CB ASN A 26 3.321 -1.996 6.904 1.00 70.21 C ATOM 388 CG ASN A 26 4.664 -1.881 7.610 1.00 73.15 C ATOM 389 OD1 ASN A 26 5.124 -2.826 8.242 1.00 74.12 O ATOM 390 ND2 ASN A 26 5.291 -0.725 7.527 1.00 73.44 N ATOM 0 H ASN A 26 1.389 -2.426 5.256 1.00 23.23 H new ATOM 0 HA ASN A 26 4.187 -1.931 4.999 1.00 31.04 H new ATOM 0 HB2 ASN A 26 2.859 -1.011 6.836 1.00 70.21 H new ATOM 0 HB3 ASN A 26 2.651 -2.623 7.493 1.00 70.21 H new ATOM 0 HD21 ASN A 26 6.187 -0.596 7.997 1.00 73.44 H new ATOM 0 HD22 ASN A 26 4.880 0.041 6.993 1.00 73.44 H new ATOM 397 N SER A 27 5.128 -4.184 4.976 1.00 71.44 N ATOM 398 CA SER A 27 5.640 -5.503 4.682 1.00 61.11 C ATOM 399 C SER A 27 6.030 -6.276 5.951 1.00 40.40 C ATOM 400 O SER A 27 5.675 -7.452 6.101 1.00 44.24 O ATOM 401 CB SER A 27 6.783 -5.423 3.687 1.00 4.14 C ATOM 402 OG SER A 27 6.584 -4.335 2.779 1.00 34.33 O ATOM 0 H SER A 27 5.736 -3.421 4.677 1.00 71.44 H new ATOM 0 HA SER A 27 4.834 -6.074 4.221 1.00 61.11 H new ATOM 0 HB2 SER A 27 7.726 -5.293 4.218 1.00 4.14 H new ATOM 0 HB3 SER A 27 6.856 -6.358 3.132 1.00 4.14 H new ATOM 0 HG SER A 27 5.930 -4.594 2.096 1.00 34.33 H new ATOM 408 N ALA A 28 6.732 -5.614 6.862 1.00 73.31 N ATOM 409 CA ALA A 28 7.222 -6.243 8.071 1.00 14.13 C ATOM 410 C ALA A 28 6.066 -6.558 9.006 1.00 12.45 C ATOM 411 O ALA A 28 5.998 -7.621 9.606 1.00 50.24 O ATOM 412 CB ALA A 28 8.211 -5.320 8.771 1.00 25.32 C ATOM 0 H ALA A 28 6.975 -4.627 6.779 1.00 73.31 H new ATOM 0 HA ALA A 28 7.724 -7.173 7.803 1.00 14.13 H new ATOM 0 HB1 ALA A 28 8.576 -5.799 9.680 1.00 25.32 H new ATOM 0 HB2 ALA A 28 9.051 -5.115 8.107 1.00 25.32 H new ATOM 0 HB3 ALA A 28 7.716 -4.384 9.028 1.00 25.32 H new ATOM 418 N ARG A 29 5.121 -5.632 9.064 1.00 43.34 N ATOM 419 CA ARG A 29 3.967 -5.814 9.939 1.00 2.45 C ATOM 420 C ARG A 29 2.969 -6.776 9.354 1.00 33.13 C ATOM 421 O ARG A 29 2.115 -7.288 10.079 1.00 31.33 O ATOM 422 CB ARG A 29 3.328 -4.492 10.422 1.00 54.11 C ATOM 423 CG ARG A 29 4.095 -3.857 11.588 1.00 15.31 C ATOM 424 CD ARG A 29 5.496 -3.443 11.182 1.00 3.53 C ATOM 425 NE ARG A 29 6.415 -3.351 12.310 1.00 32.30 N ATOM 426 CZ ARG A 29 7.641 -2.825 12.236 1.00 75.40 C ATOM 427 NH1 ARG A 29 7.995 -2.116 11.167 1.00 61.42 N ATOM 428 NH2 ARG A 29 8.500 -2.994 13.228 1.00 13.34 N ATOM 0 H ARG A 29 5.126 -4.764 8.529 1.00 43.34 H new ATOM 0 HA ARG A 29 4.352 -6.273 10.850 1.00 2.45 H new ATOM 0 HB2 ARG A 29 3.289 -3.787 9.591 1.00 54.11 H new ATOM 0 HB3 ARG A 29 2.299 -4.681 10.729 1.00 54.11 H new ATOM 0 HG2 ARG A 29 3.549 -2.986 11.950 1.00 15.31 H new ATOM 0 HG3 ARG A 29 4.151 -4.565 12.415 1.00 15.31 H new ATOM 0 HD2 ARG A 29 5.886 -4.161 10.461 1.00 3.53 H new ATOM 0 HD3 ARG A 29 5.451 -2.478 10.678 1.00 3.53 H new ATOM 0 HE ARG A 29 6.103 -3.711 13.212 1.00 32.30 H new ATOM 0 HH11 ARG A 29 7.331 -1.975 10.406 1.00 61.42 H new ATOM 0 HH12 ARG A 29 8.930 -1.714 11.109 1.00 61.42 H new ATOM 0 HH21 ARG A 29 8.227 -3.528 14.053 1.00 13.34 H new ATOM 0 HH22 ARG A 29 9.435 -2.591 13.167 1.00 13.34 H new ATOM 442 N LYS A 30 3.119 -7.071 8.046 1.00 62.41 N ATOM 443 CA LYS A 30 2.162 -7.912 7.298 1.00 12.11 C ATOM 444 C LYS A 30 0.739 -7.260 7.305 1.00 42.31 C ATOM 445 O LYS A 30 -0.257 -7.871 6.962 1.00 1.10 O ATOM 446 CB LYS A 30 2.249 -9.380 7.909 1.00 5.04 C ATOM 447 CG LYS A 30 1.280 -10.498 7.436 1.00 71.11 C ATOM 448 CD LYS A 30 -0.078 -10.476 8.166 1.00 74.45 C ATOM 449 CE LYS A 30 0.093 -10.497 9.682 1.00 61.24 C ATOM 450 NZ LYS A 30 -1.197 -10.409 10.398 1.00 64.13 N ATOM 0 H LYS A 30 3.900 -6.736 7.483 1.00 62.41 H new ATOM 0 HA LYS A 30 2.407 -7.988 6.239 1.00 12.11 H new ATOM 0 HB2 LYS A 30 3.263 -9.740 7.734 1.00 5.04 H new ATOM 0 HB3 LYS A 30 2.126 -9.285 8.988 1.00 5.04 H new ATOM 0 HG2 LYS A 30 1.111 -10.393 6.364 1.00 71.11 H new ATOM 0 HG3 LYS A 30 1.752 -11.468 7.591 1.00 71.11 H new ATOM 0 HD2 LYS A 30 -0.633 -9.584 7.875 1.00 74.45 H new ATOM 0 HD3 LYS A 30 -0.672 -11.336 7.855 1.00 74.45 H new ATOM 0 HE2 LYS A 30 0.605 -11.414 9.974 1.00 61.24 H new ATOM 0 HE3 LYS A 30 0.730 -9.666 9.984 1.00 61.24 H new ATOM 0 HZ1 LYS A 30 -1.024 -10.393 11.423 1.00 64.13 H new ATOM 0 HZ2 LYS A 30 -1.692 -9.539 10.116 1.00 64.13 H new ATOM 0 HZ3 LYS A 30 -1.784 -11.234 10.159 1.00 64.13 H new ATOM 464 N GLN A 31 0.694 -5.976 7.551 1.00 30.11 N ATOM 465 CA GLN A 31 -0.531 -5.223 7.773 1.00 10.13 C ATOM 466 C GLN A 31 -0.582 -3.934 6.989 1.00 70.40 C ATOM 467 O GLN A 31 0.425 -3.248 6.817 1.00 45.01 O ATOM 468 CB GLN A 31 -0.656 -4.866 9.268 1.00 21.34 C ATOM 469 CG GLN A 31 -0.797 -6.039 10.236 1.00 23.34 C ATOM 470 CD GLN A 31 -2.072 -6.835 10.045 1.00 33.41 C ATOM 471 OE1 GLN A 31 -2.117 -7.811 9.293 1.00 15.43 O ATOM 472 NE2 GLN A 31 -3.105 -6.438 10.724 1.00 53.33 N ATOM 0 H GLN A 31 1.533 -5.399 7.606 1.00 30.11 H new ATOM 0 HA GLN A 31 -1.349 -5.862 7.438 1.00 10.13 H new ATOM 0 HB2 GLN A 31 0.223 -4.289 9.556 1.00 21.34 H new ATOM 0 HB3 GLN A 31 -1.521 -4.214 9.393 1.00 21.34 H new ATOM 0 HG2 GLN A 31 0.058 -6.704 10.114 1.00 23.34 H new ATOM 0 HG3 GLN A 31 -0.764 -5.661 11.258 1.00 23.34 H new ATOM 0 HE21 GLN A 31 -3.031 -5.626 11.337 1.00 53.33 H new ATOM 0 HE22 GLN A 31 -3.990 -6.938 10.645 1.00 53.33 H new ATOM 481 N CYS A 32 -1.754 -3.631 6.492 1.00 53.13 N ATOM 482 CA CYS A 32 -1.878 -2.455 5.673 1.00 74.41 C ATOM 483 C CYS A 32 -1.811 -1.204 6.537 1.00 53.03 C ATOM 484 O CYS A 32 -2.444 -1.160 7.596 1.00 1.34 O ATOM 485 CB CYS A 32 -3.213 -2.455 4.922 1.00 24.33 C ATOM 486 SG CYS A 32 -3.407 -3.727 3.636 1.00 20.04 S ATOM 0 H CYS A 32 -2.612 -4.164 6.634 1.00 53.13 H new ATOM 0 HA CYS A 32 -1.057 -2.460 4.956 1.00 74.41 H new ATOM 0 HB2 CYS A 32 -4.016 -2.577 5.649 1.00 24.33 H new ATOM 0 HB3 CYS A 32 -3.347 -1.477 4.460 1.00 24.33 H new ATOM 491 N LEU A 33 -1.090 -0.204 6.122 1.00 65.43 N ATOM 492 CA LEU A 33 -0.853 0.953 6.956 1.00 14.34 C ATOM 493 C LEU A 33 -0.894 2.202 6.096 1.00 24.13 C ATOM 494 O LEU A 33 -0.713 2.160 4.893 1.00 72.03 O ATOM 495 CB LEU A 33 0.523 0.791 7.642 1.00 63.40 C ATOM 496 CG LEU A 33 0.892 1.812 8.729 1.00 62.35 C ATOM 497 CD1 LEU A 33 -0.123 1.777 9.864 1.00 30.24 C ATOM 498 CD2 LEU A 33 2.287 1.528 9.266 1.00 43.34 C ATOM 0 H LEU A 33 -0.649 -0.160 5.203 1.00 65.43 H new ATOM 0 HA LEU A 33 -1.621 1.043 7.725 1.00 14.34 H new ATOM 0 HB2 LEU A 33 0.564 -0.204 8.086 1.00 63.40 H new ATOM 0 HB3 LEU A 33 1.291 0.828 6.870 1.00 63.40 H new ATOM 0 HG LEU A 33 0.880 2.807 8.284 1.00 62.35 H new ATOM 0 HD11 LEU A 33 0.156 2.507 10.624 1.00 30.24 H new ATOM 0 HD12 LEU A 33 -1.112 2.018 9.475 1.00 30.24 H new ATOM 0 HD13 LEU A 33 -0.140 0.781 10.307 1.00 30.24 H new ATOM 0 HD21 LEU A 33 2.536 2.259 10.036 1.00 43.34 H new ATOM 0 HD22 LEU A 33 2.315 0.526 9.694 1.00 43.34 H new ATOM 0 HD23 LEU A 33 3.010 1.596 8.453 1.00 43.34 H new ATOM 510 N ARG A 34 -1.240 3.261 6.758 1.00 40.43 N ATOM 511 CA ARG A 34 -1.389 4.555 6.110 1.00 64.44 C ATOM 512 C ARG A 34 -0.038 5.222 5.810 1.00 61.42 C ATOM 513 O ARG A 34 0.905 5.110 6.587 1.00 61.11 O ATOM 514 CB ARG A 34 -2.285 5.455 6.997 1.00 54.00 C ATOM 515 CG ARG A 34 -2.692 6.833 6.463 1.00 62.34 C ATOM 516 CD ARG A 34 -1.594 7.887 6.504 1.00 11.54 C ATOM 517 NE ARG A 34 -1.039 8.104 7.846 1.00 24.03 N ATOM 518 CZ ARG A 34 -0.253 9.136 8.166 1.00 15.41 C ATOM 519 NH1 ARG A 34 -0.161 10.177 7.342 1.00 31.22 N ATOM 520 NH2 ARG A 34 0.369 9.165 9.333 1.00 21.32 N ATOM 0 H ARG A 34 -1.430 3.268 7.760 1.00 40.43 H new ATOM 0 HA ARG A 34 -1.864 4.407 5.140 1.00 64.44 H new ATOM 0 HB2 ARG A 34 -3.198 4.901 7.216 1.00 54.00 H new ATOM 0 HB3 ARG A 34 -1.769 5.606 7.945 1.00 54.00 H new ATOM 0 HG2 ARG A 34 -3.030 6.722 5.433 1.00 62.34 H new ATOM 0 HG3 ARG A 34 -3.543 7.193 7.041 1.00 62.34 H new ATOM 0 HD2 ARG A 34 -0.790 7.589 5.831 1.00 11.54 H new ATOM 0 HD3 ARG A 34 -1.992 8.829 6.127 1.00 11.54 H new ATOM 0 HE ARG A 34 -1.266 7.428 8.576 1.00 24.03 H new ATOM 0 HH11 ARG A 34 -0.689 10.185 6.470 1.00 31.22 H new ATOM 0 HH12 ARG A 34 0.438 10.967 7.583 1.00 31.22 H new ATOM 0 HH21 ARG A 34 0.250 8.397 9.994 1.00 21.32 H new ATOM 0 HH22 ARG A 34 0.968 9.955 9.572 1.00 21.32 H new ATOM 534 N PHE A 35 0.041 5.877 4.671 1.00 20.41 N ATOM 535 CA PHE A 35 1.219 6.658 4.316 1.00 52.11 C ATOM 536 C PHE A 35 0.734 7.837 3.516 1.00 65.20 C ATOM 537 O PHE A 35 -0.424 7.845 3.049 1.00 23.24 O ATOM 538 CB PHE A 35 2.244 5.864 3.473 1.00 54.15 C ATOM 539 CG PHE A 35 1.817 5.487 2.064 1.00 51.33 C ATOM 540 CD1 PHE A 35 0.688 4.736 1.810 1.00 14.32 C ATOM 541 CD2 PHE A 35 2.571 5.915 0.991 1.00 64.23 C ATOM 542 CE1 PHE A 35 0.330 4.422 0.513 1.00 1.04 C ATOM 543 CE2 PHE A 35 2.216 5.603 -0.302 1.00 1.40 C ATOM 544 CZ PHE A 35 1.095 4.854 -0.539 1.00 34.41 C ATOM 0 H PHE A 35 -0.698 5.887 3.968 1.00 20.41 H new ATOM 0 HA PHE A 35 1.733 6.950 5.232 1.00 52.11 H new ATOM 0 HB2 PHE A 35 3.159 6.452 3.406 1.00 54.15 H new ATOM 0 HB3 PHE A 35 2.492 4.949 4.011 1.00 54.15 H new ATOM 0 HD1 PHE A 35 0.079 4.391 2.632 1.00 14.32 H new ATOM 0 HD2 PHE A 35 3.457 6.506 1.169 1.00 64.23 H new ATOM 0 HE1 PHE A 35 -0.556 3.834 0.327 1.00 1.04 H new ATOM 0 HE2 PHE A 35 2.821 5.948 -1.128 1.00 1.40 H new ATOM 0 HZ PHE A 35 0.814 4.604 -1.552 1.00 34.41 H new ATOM 554 N ASP A 36 1.569 8.825 3.361 1.00 14.23 N ATOM 555 CA ASP A 36 1.191 9.991 2.592 1.00 70.31 C ATOM 556 C ASP A 36 1.692 9.834 1.183 1.00 73.25 C ATOM 557 O ASP A 36 2.852 10.106 0.913 1.00 43.33 O ATOM 558 CB ASP A 36 1.705 11.308 3.192 1.00 3.35 C ATOM 559 CG ASP A 36 1.176 11.619 4.564 1.00 1.41 C ATOM 560 OD1 ASP A 36 0.067 12.151 4.675 1.00 54.25 O ATOM 561 OD2 ASP A 36 1.881 11.366 5.570 1.00 1.44 O ATOM 0 H ASP A 36 2.511 8.853 3.751 1.00 14.23 H new ATOM 0 HA ASP A 36 0.103 10.053 2.609 1.00 70.31 H new ATOM 0 HB2 ASP A 36 2.793 11.271 3.236 1.00 3.35 H new ATOM 0 HB3 ASP A 36 1.441 12.125 2.521 1.00 3.35 H new ATOM 566 N TYR A 37 0.864 9.364 0.297 1.00 60.14 N ATOM 567 CA TYR A 37 1.218 9.379 -1.102 1.00 31.13 C ATOM 568 C TYR A 37 0.902 10.778 -1.553 1.00 12.21 C ATOM 569 O TYR A 37 -0.247 11.192 -1.500 1.00 14.54 O ATOM 570 CB TYR A 37 0.375 8.367 -1.882 1.00 33.31 C ATOM 571 CG TYR A 37 0.719 8.275 -3.353 1.00 3.21 C ATOM 572 CD1 TYR A 37 1.811 7.536 -3.785 1.00 73.34 C ATOM 573 CD2 TYR A 37 -0.053 8.925 -4.309 1.00 31.30 C ATOM 574 CE1 TYR A 37 2.124 7.448 -5.123 1.00 23.32 C ATOM 575 CE2 TYR A 37 0.254 8.839 -5.648 1.00 35.11 C ATOM 576 CZ TYR A 37 1.341 8.100 -6.050 1.00 41.40 C ATOM 577 OH TYR A 37 1.650 8.018 -7.388 1.00 4.03 O ATOM 0 H TYR A 37 -0.052 8.969 0.509 1.00 60.14 H new ATOM 0 HA TYR A 37 2.261 9.110 -1.268 1.00 31.13 H new ATOM 0 HB2 TYR A 37 0.498 7.383 -1.429 1.00 33.31 H new ATOM 0 HB3 TYR A 37 -0.677 8.634 -1.783 1.00 33.31 H new ATOM 0 HD1 TYR A 37 2.425 7.022 -3.060 1.00 73.34 H new ATOM 0 HD2 TYR A 37 -0.907 9.507 -3.996 1.00 31.30 H new ATOM 0 HE1 TYR A 37 2.979 6.871 -5.444 1.00 23.32 H new ATOM 0 HE2 TYR A 37 -0.356 9.349 -6.379 1.00 35.11 H new ATOM 0 HH TYR A 37 0.998 8.534 -7.907 1.00 4.03 H new ATOM 587 N THR A 38 1.893 11.502 -1.991 1.00 63.53 N ATOM 588 CA THR A 38 1.578 12.872 -2.230 1.00 24.34 C ATOM 589 C THR A 38 1.337 13.240 -3.674 1.00 44.21 C ATOM 590 O THR A 38 0.478 14.085 -3.946 1.00 13.40 O ATOM 591 CB THR A 38 2.779 13.722 -1.760 1.00 10.32 C ATOM 592 OG1 THR A 38 3.979 13.211 -2.366 1.00 62.12 O ATOM 593 CG2 THR A 38 2.908 13.708 -0.239 1.00 42.20 C ATOM 0 H THR A 38 2.849 11.197 -2.176 1.00 63.53 H new ATOM 0 HA THR A 38 0.648 13.057 -1.693 1.00 24.34 H new ATOM 0 HB THR A 38 2.619 14.756 -2.066 1.00 10.32 H new ATOM 0 HG1 THR A 38 4.582 12.879 -1.668 1.00 62.12 H new ATOM 0 HG21 THR A 38 3.763 14.315 0.059 1.00 42.20 H new ATOM 0 HG22 THR A 38 2.000 14.115 0.207 1.00 42.20 H new ATOM 0 HG23 THR A 38 3.053 12.684 0.104 1.00 42.20 H new ATOM 601 N GLY A 39 2.040 12.644 -4.626 1.00 12.01 N ATOM 602 CA GLY A 39 1.746 12.813 -6.024 1.00 31.13 C ATOM 603 C GLY A 39 2.844 13.470 -6.798 1.00 12.24 C ATOM 604 O GLY A 39 2.660 13.849 -7.961 1.00 62.42 O ATOM 0 H GLY A 39 2.832 12.029 -4.440 1.00 12.01 H new ATOM 0 HA2 GLY A 39 1.539 11.837 -6.463 1.00 31.13 H new ATOM 0 HA3 GLY A 39 0.838 13.407 -6.125 1.00 31.13 H new ATOM 608 N GLN A 40 3.979 13.612 -6.191 1.00 64.30 N ATOM 609 CA GLN A 40 5.237 13.994 -6.685 1.00 32.35 C ATOM 610 C GLN A 40 6.172 13.110 -5.930 1.00 1.44 C ATOM 611 O GLN A 40 6.147 13.136 -4.696 1.00 14.41 O ATOM 612 CB GLN A 40 5.503 15.477 -6.237 1.00 42.25 C ATOM 613 CG GLN A 40 6.793 16.117 -6.820 1.00 55.32 C ATOM 614 CD GLN A 40 8.112 15.610 -6.224 1.00 64.12 C ATOM 615 OE1 GLN A 40 8.196 15.268 -5.050 1.00 11.23 O ATOM 616 NE2 GLN A 40 9.127 15.519 -7.044 1.00 21.11 N ATOM 0 H GLN A 40 4.035 13.432 -5.189 1.00 64.30 H new ATOM 0 HA GLN A 40 5.332 13.919 -7.768 1.00 32.35 H new ATOM 0 HB2 GLN A 40 4.649 16.088 -6.529 1.00 42.25 H new ATOM 0 HB3 GLN A 40 5.560 15.507 -5.149 1.00 42.25 H new ATOM 0 HG2 GLN A 40 6.810 15.942 -7.896 1.00 55.32 H new ATOM 0 HG3 GLN A 40 6.740 17.196 -6.674 1.00 55.32 H new ATOM 0 HE21 GLN A 40 9.025 15.812 -8.016 1.00 21.11 H new ATOM 0 HE22 GLN A 40 10.020 15.155 -6.712 1.00 21.11 H new ATOM 625 N GLY A 41 6.925 12.254 -6.590 1.00 72.23 N ATOM 626 CA GLY A 41 7.776 11.374 -5.852 1.00 21.02 C ATOM 627 C GLY A 41 7.197 10.022 -5.465 1.00 42.51 C ATOM 628 O GLY A 41 7.427 9.548 -4.366 1.00 20.41 O ATOM 0 H GLY A 41 6.959 12.157 -7.605 1.00 72.23 H new ATOM 0 HA2 GLY A 41 8.677 11.201 -6.440 1.00 21.02 H new ATOM 0 HA3 GLY A 41 8.084 11.885 -4.940 1.00 21.02 H new ATOM 632 N GLY A 42 6.451 9.399 -6.350 1.00 44.25 N ATOM 633 CA GLY A 42 5.710 8.210 -5.981 1.00 21.04 C ATOM 634 C GLY A 42 6.466 6.918 -6.147 1.00 61.21 C ATOM 635 O GLY A 42 7.621 6.887 -6.559 1.00 23.33 O ATOM 0 H GLY A 42 6.341 9.691 -7.321 1.00 44.25 H new ATOM 0 HA2 GLY A 42 5.399 8.301 -4.940 1.00 21.04 H new ATOM 0 HA3 GLY A 42 4.802 8.163 -6.583 1.00 21.04 H new ATOM 639 N ASN A 43 5.765 5.866 -5.809 1.00 64.44 N ATOM 640 CA ASN A 43 6.159 4.475 -5.887 1.00 34.21 C ATOM 641 C ASN A 43 4.853 3.757 -6.106 1.00 43.14 C ATOM 642 O ASN A 43 3.803 4.244 -5.681 1.00 33.11 O ATOM 643 CB ASN A 43 6.787 4.024 -4.549 1.00 24.33 C ATOM 644 CG ASN A 43 7.337 2.601 -4.587 1.00 65.02 C ATOM 645 OD1 ASN A 43 7.759 2.115 -5.632 1.00 12.25 O ATOM 646 ND2 ASN A 43 7.346 1.930 -3.459 1.00 44.03 N ATOM 0 H ASN A 43 4.820 5.966 -5.439 1.00 64.44 H new ATOM 0 HA ASN A 43 6.896 4.282 -6.666 1.00 34.21 H new ATOM 0 HB2 ASN A 43 7.592 4.710 -4.285 1.00 24.33 H new ATOM 0 HB3 ASN A 43 6.036 4.095 -3.762 1.00 24.33 H new ATOM 0 HD21 ASN A 43 7.711 0.978 -3.435 1.00 44.03 H new ATOM 0 HD22 ASN A 43 6.988 2.361 -2.606 1.00 44.03 H new ATOM 653 N GLU A 44 4.917 2.614 -6.770 1.00 35.42 N ATOM 654 CA GLU A 44 3.752 1.855 -7.187 1.00 24.12 C ATOM 655 C GLU A 44 3.019 1.170 -6.050 1.00 10.12 C ATOM 656 O GLU A 44 1.914 0.652 -6.244 1.00 12.11 O ATOM 657 CB GLU A 44 4.143 0.865 -8.277 1.00 4.32 C ATOM 658 CG GLU A 44 4.638 1.553 -9.548 1.00 11.23 C ATOM 659 CD GLU A 44 3.581 2.424 -10.202 1.00 75.23 C ATOM 660 OE1 GLU A 44 3.312 3.545 -9.734 1.00 45.33 O ATOM 661 OE2 GLU A 44 2.977 1.989 -11.199 1.00 11.21 O ATOM 0 H GLU A 44 5.800 2.180 -7.039 1.00 35.42 H new ATOM 0 HA GLU A 44 3.037 2.574 -7.587 1.00 24.12 H new ATOM 0 HB2 GLU A 44 4.923 0.204 -7.899 1.00 4.32 H new ATOM 0 HB3 GLU A 44 3.284 0.239 -8.519 1.00 4.32 H new ATOM 0 HG2 GLU A 44 5.507 2.165 -9.308 1.00 11.23 H new ATOM 0 HG3 GLU A 44 4.968 0.796 -10.259 1.00 11.23 H new ATOM 668 N ASN A 45 3.622 1.129 -4.876 1.00 70.14 N ATOM 669 CA ASN A 45 2.959 0.600 -3.689 1.00 44.34 C ATOM 670 C ASN A 45 2.139 1.737 -3.107 1.00 31.05 C ATOM 671 O ASN A 45 2.576 2.483 -2.224 1.00 52.43 O ATOM 672 CB ASN A 45 3.976 0.019 -2.677 1.00 2.53 C ATOM 673 CG ASN A 45 3.339 -0.550 -1.399 1.00 24.32 C ATOM 674 OD1 ASN A 45 2.186 -0.974 -1.384 1.00 21.14 O ATOM 675 ND2 ASN A 45 4.103 -0.607 -0.335 1.00 40.03 N ATOM 0 H ASN A 45 4.574 1.456 -4.715 1.00 70.14 H new ATOM 0 HA ASN A 45 2.309 -0.237 -3.943 1.00 44.34 H new ATOM 0 HB2 ASN A 45 4.548 -0.769 -3.166 1.00 2.53 H new ATOM 0 HB3 ASN A 45 4.683 0.801 -2.400 1.00 2.53 H new ATOM 0 HD21 ASN A 45 3.743 -1.010 0.530 1.00 40.03 H new ATOM 0 HD22 ASN A 45 5.057 -0.248 -0.372 1.00 40.03 H new ATOM 682 N ASN A 46 0.969 1.874 -3.692 1.00 24.21 N ATOM 683 CA ASN A 46 -0.044 2.821 -3.299 1.00 43.13 C ATOM 684 C ASN A 46 -1.402 2.184 -3.446 1.00 42.22 C ATOM 685 O ASN A 46 -1.802 1.846 -4.565 1.00 11.11 O ATOM 686 CB ASN A 46 0.030 4.082 -4.180 1.00 31.33 C ATOM 687 CG ASN A 46 -1.102 5.092 -3.924 1.00 0.14 C ATOM 688 OD1 ASN A 46 -1.628 5.223 -2.817 1.00 62.12 O ATOM 689 ND2 ASN A 46 -1.493 5.799 -4.953 1.00 41.42 N ATOM 0 H ASN A 46 0.689 1.302 -4.489 1.00 24.21 H new ATOM 0 HA ASN A 46 0.121 3.108 -2.261 1.00 43.13 H new ATOM 0 HB2 ASN A 46 0.988 4.575 -4.011 1.00 31.33 H new ATOM 0 HB3 ASN A 46 0.006 3.783 -5.228 1.00 31.33 H new ATOM 0 HD21 ASN A 46 -2.248 6.476 -4.849 1.00 41.42 H new ATOM 0 HD22 ASN A 46 -1.042 5.673 -5.859 1.00 41.42 H new ATOM 696 N PHE A 47 -2.087 1.987 -2.372 1.00 31.45 N ATOM 697 CA PHE A 47 -3.431 1.485 -2.433 1.00 24.42 C ATOM 698 C PHE A 47 -4.357 2.592 -2.005 1.00 54.53 C ATOM 699 O PHE A 47 -4.060 3.401 -1.110 1.00 23.14 O ATOM 700 CB PHE A 47 -3.614 0.211 -1.613 1.00 71.12 C ATOM 701 CG PHE A 47 -2.736 -0.916 -2.076 1.00 21.20 C ATOM 702 CD1 PHE A 47 -3.089 -1.671 -3.178 1.00 60.14 C ATOM 703 CD2 PHE A 47 -1.558 -1.217 -1.411 1.00 60.00 C ATOM 704 CE1 PHE A 47 -2.286 -2.704 -3.612 1.00 61.14 C ATOM 705 CE2 PHE A 47 -0.753 -2.252 -1.839 1.00 62.32 C ATOM 706 CZ PHE A 47 -1.117 -2.997 -2.942 1.00 50.15 C ATOM 0 H PHE A 47 -1.741 2.166 -1.429 1.00 31.45 H new ATOM 0 HA PHE A 47 -3.669 1.189 -3.455 1.00 24.42 H new ATOM 0 HB2 PHE A 47 -3.399 0.425 -0.566 1.00 71.12 H new ATOM 0 HB3 PHE A 47 -4.657 -0.102 -1.667 1.00 71.12 H new ATOM 0 HD1 PHE A 47 -4.005 -1.449 -3.706 1.00 60.14 H new ATOM 0 HD2 PHE A 47 -1.267 -0.635 -0.549 1.00 60.00 H new ATOM 0 HE1 PHE A 47 -2.573 -3.284 -4.477 1.00 61.14 H new ATOM 0 HE2 PHE A 47 0.161 -2.479 -1.311 1.00 62.32 H new ATOM 0 HZ PHE A 47 -0.488 -3.807 -3.280 1.00 50.15 H new ATOM 716 N ARG A 48 -5.443 2.656 -2.699 1.00 54.34 N ATOM 717 CA ARG A 48 -6.503 3.623 -2.483 1.00 41.41 C ATOM 718 C ARG A 48 -7.475 3.161 -1.372 1.00 20.20 C ATOM 719 O ARG A 48 -8.154 3.972 -0.737 1.00 13.55 O ATOM 720 CB ARG A 48 -7.231 3.739 -3.816 1.00 4.40 C ATOM 721 CG ARG A 48 -8.468 4.590 -3.853 1.00 64.53 C ATOM 722 CD ARG A 48 -9.313 4.193 -5.046 1.00 75.24 C ATOM 723 NE ARG A 48 -9.710 2.770 -4.969 1.00 42.32 N ATOM 724 CZ ARG A 48 -10.894 2.271 -5.329 1.00 65.41 C ATOM 725 NH1 ARG A 48 -11.748 3.027 -6.005 1.00 15.03 N ATOM 726 NH2 ARG A 48 -11.187 0.992 -5.071 1.00 65.32 N ATOM 0 H ARG A 48 -5.639 2.015 -3.468 1.00 54.34 H new ATOM 0 HA ARG A 48 -6.098 4.580 -2.154 1.00 41.41 H new ATOM 0 HB2 ARG A 48 -6.529 4.132 -4.551 1.00 4.40 H new ATOM 0 HB3 ARG A 48 -7.503 2.735 -4.141 1.00 4.40 H new ATOM 0 HG2 ARG A 48 -9.037 4.465 -2.932 1.00 64.53 H new ATOM 0 HG3 ARG A 48 -8.197 5.644 -3.919 1.00 64.53 H new ATOM 0 HD2 ARG A 48 -10.203 4.820 -5.089 1.00 75.24 H new ATOM 0 HD3 ARG A 48 -8.754 4.368 -5.965 1.00 75.24 H new ATOM 0 HE ARG A 48 -9.018 2.113 -4.609 1.00 42.32 H new ATOM 0 HH11 ARG A 48 -11.499 3.986 -6.248 1.00 15.03 H new ATOM 0 HH12 ARG A 48 -12.654 2.650 -6.282 1.00 15.03 H new ATOM 0 HH21 ARG A 48 -10.505 0.398 -4.599 1.00 65.32 H new ATOM 0 HH22 ARG A 48 -12.092 0.611 -5.346 1.00 65.32 H new ATOM 740 N ARG A 49 -7.506 1.860 -1.164 1.00 23.01 N ATOM 741 CA ARG A 49 -8.448 1.307 -0.194 1.00 1.12 C ATOM 742 C ARG A 49 -7.833 0.078 0.476 1.00 74.51 C ATOM 743 O ARG A 49 -7.045 -0.645 -0.137 1.00 62.34 O ATOM 744 CB ARG A 49 -9.756 0.939 -0.933 1.00 61.11 C ATOM 745 CG ARG A 49 -10.897 0.444 -0.044 1.00 10.23 C ATOM 746 CD ARG A 49 -11.275 1.468 1.028 1.00 65.42 C ATOM 747 NE ARG A 49 -11.680 2.760 0.464 1.00 62.51 N ATOM 748 CZ ARG A 49 -11.374 3.962 0.999 1.00 1.11 C ATOM 749 NH1 ARG A 49 -10.604 4.041 2.079 1.00 24.42 N ATOM 750 NH2 ARG A 49 -11.820 5.070 0.435 1.00 73.30 N ATOM 0 H ARG A 49 -6.912 1.178 -1.635 1.00 23.01 H new ATOM 0 HA ARG A 49 -8.670 2.039 0.582 1.00 1.12 H new ATOM 0 HB2 ARG A 49 -10.101 1.815 -1.483 1.00 61.11 H new ATOM 0 HB3 ARG A 49 -9.532 0.168 -1.670 1.00 61.11 H new ATOM 0 HG2 ARG A 49 -11.769 0.227 -0.661 1.00 10.23 H new ATOM 0 HG3 ARG A 49 -10.604 -0.490 0.435 1.00 10.23 H new ATOM 0 HD2 ARG A 49 -12.090 1.070 1.633 1.00 65.42 H new ATOM 0 HD3 ARG A 49 -10.426 1.618 1.695 1.00 65.42 H new ATOM 0 HE ARG A 49 -12.232 2.750 -0.394 1.00 62.51 H new ATOM 0 HH11 ARG A 49 -10.240 3.191 2.509 1.00 24.42 H new ATOM 0 HH12 ARG A 49 -10.377 4.952 2.478 1.00 24.42 H new ATOM 0 HH21 ARG A 49 -12.396 5.018 -0.405 1.00 73.30 H new ATOM 0 HH22 ARG A 49 -11.588 5.977 0.840 1.00 73.30 H new ATOM 764 N THR A 50 -8.168 -0.122 1.753 1.00 41.03 N ATOM 765 CA THR A 50 -7.655 -1.230 2.530 1.00 10.15 C ATOM 766 C THR A 50 -8.156 -2.600 2.038 1.00 72.43 C ATOM 767 O THR A 50 -7.508 -3.585 2.283 1.00 1.25 O ATOM 768 CB THR A 50 -7.888 -1.057 4.072 1.00 31.24 C ATOM 769 OG1 THR A 50 -7.243 -2.115 4.800 1.00 65.51 O ATOM 770 CG2 THR A 50 -9.369 -1.038 4.428 1.00 71.43 C ATOM 0 H THR A 50 -8.804 0.486 2.269 1.00 41.03 H new ATOM 0 HA THR A 50 -6.578 -1.212 2.366 1.00 10.15 H new ATOM 0 HB THR A 50 -7.456 -0.096 4.351 1.00 31.24 H new ATOM 0 HG1 THR A 50 -7.137 -2.896 4.217 1.00 65.51 H new ATOM 0 HG21 THR A 50 -9.483 -0.916 5.505 1.00 71.43 H new ATOM 0 HG22 THR A 50 -9.856 -0.208 3.916 1.00 71.43 H new ATOM 0 HG23 THR A 50 -9.830 -1.976 4.118 1.00 71.43 H new ATOM 778 N TYR A 51 -9.300 -2.659 1.375 1.00 40.43 N ATOM 779 CA TYR A 51 -9.749 -3.923 0.782 1.00 20.03 C ATOM 780 C TYR A 51 -8.860 -4.208 -0.441 1.00 22.20 C ATOM 781 O TYR A 51 -8.468 -5.321 -0.712 1.00 22.43 O ATOM 782 CB TYR A 51 -11.221 -3.782 0.361 1.00 42.25 C ATOM 783 CG TYR A 51 -11.889 -5.044 -0.151 1.00 54.03 C ATOM 784 CD1 TYR A 51 -12.490 -5.933 0.731 1.00 22.31 C ATOM 785 CD2 TYR A 51 -11.946 -5.332 -1.510 1.00 60.13 C ATOM 786 CE1 TYR A 51 -13.124 -7.074 0.279 1.00 12.14 C ATOM 787 CE2 TYR A 51 -12.584 -6.469 -1.970 1.00 25.52 C ATOM 788 CZ TYR A 51 -13.170 -7.337 -1.072 1.00 24.41 C ATOM 789 OH TYR A 51 -13.823 -8.462 -1.527 1.00 3.44 O ATOM 0 H TYR A 51 -9.928 -1.868 1.232 1.00 40.43 H new ATOM 0 HA TYR A 51 -9.670 -4.745 1.493 1.00 20.03 H new ATOM 0 HB2 TYR A 51 -11.789 -3.415 1.216 1.00 42.25 H new ATOM 0 HB3 TYR A 51 -11.285 -3.020 -0.416 1.00 42.25 H new ATOM 0 HD1 TYR A 51 -12.461 -5.728 1.791 1.00 22.31 H new ATOM 0 HD2 TYR A 51 -11.485 -4.658 -2.217 1.00 60.13 H new ATOM 0 HE1 TYR A 51 -13.581 -7.756 0.981 1.00 12.14 H new ATOM 0 HE2 TYR A 51 -12.624 -6.677 -3.029 1.00 25.52 H new ATOM 0 HH TYR A 51 -13.765 -8.501 -2.504 1.00 3.44 H new ATOM 799 N ASP A 52 -8.582 -3.119 -1.129 1.00 64.52 N ATOM 800 CA ASP A 52 -7.673 -3.223 -2.296 1.00 35.13 C ATOM 801 C ASP A 52 -6.288 -3.753 -1.909 1.00 21.23 C ATOM 802 O ASP A 52 -5.779 -4.655 -2.576 1.00 43.31 O ATOM 803 CB ASP A 52 -7.522 -1.910 -3.089 1.00 73.13 C ATOM 804 CG ASP A 52 -8.619 -1.673 -4.095 1.00 10.40 C ATOM 805 OD1 ASP A 52 -8.726 -2.457 -5.063 1.00 23.45 O ATOM 806 OD2 ASP A 52 -9.347 -0.667 -3.986 1.00 60.31 O ATOM 0 H ASP A 52 -8.942 -2.186 -0.930 1.00 64.52 H new ATOM 0 HA ASP A 52 -8.159 -3.944 -2.953 1.00 35.13 H new ATOM 0 HB2 ASP A 52 -7.498 -1.075 -2.389 1.00 73.13 H new ATOM 0 HB3 ASP A 52 -6.563 -1.919 -3.607 1.00 73.13 H new ATOM 811 N CYS A 53 -5.704 -3.224 -0.847 1.00 24.45 N ATOM 812 CA CYS A 53 -4.403 -3.780 -0.412 1.00 74.32 C ATOM 813 C CYS A 53 -4.541 -5.257 0.041 1.00 21.01 C ATOM 814 O CYS A 53 -3.790 -6.158 -0.385 1.00 74.35 O ATOM 815 CB CYS A 53 -3.743 -2.927 0.718 1.00 64.44 C ATOM 816 SG CYS A 53 -4.643 -2.820 2.292 1.00 72.22 S ATOM 0 H CYS A 53 -6.071 -2.454 -0.288 1.00 24.45 H new ATOM 0 HA CYS A 53 -3.746 -3.743 -1.281 1.00 74.32 H new ATOM 0 HB2 CYS A 53 -2.753 -3.337 0.919 1.00 64.44 H new ATOM 0 HB3 CYS A 53 -3.598 -1.915 0.340 1.00 64.44 H new ATOM 821 N GLN A 54 -5.566 -5.451 0.870 1.00 34.22 N ATOM 822 CA GLN A 54 -5.892 -6.726 1.505 1.00 22.02 C ATOM 823 C GLN A 54 -6.161 -7.834 0.479 1.00 11.32 C ATOM 824 O GLN A 54 -5.545 -8.884 0.523 1.00 2.42 O ATOM 825 CB GLN A 54 -7.027 -6.541 2.555 1.00 20.44 C ATOM 826 CG GLN A 54 -7.408 -7.744 3.446 1.00 70.44 C ATOM 827 CD GLN A 54 -8.319 -8.777 2.814 1.00 63.01 C ATOM 828 OE1 GLN A 54 -9.546 -8.657 2.878 1.00 71.11 O ATOM 829 NE2 GLN A 54 -7.756 -9.816 2.274 1.00 34.21 N ATOM 0 H GLN A 54 -6.211 -4.703 1.125 1.00 34.22 H new ATOM 0 HA GLN A 54 -5.017 -7.071 2.056 1.00 22.02 H new ATOM 0 HB2 GLN A 54 -6.741 -5.719 3.212 1.00 20.44 H new ATOM 0 HB3 GLN A 54 -7.924 -6.226 2.022 1.00 20.44 H new ATOM 0 HG2 GLN A 54 -6.491 -8.242 3.762 1.00 70.44 H new ATOM 0 HG3 GLN A 54 -7.891 -7.365 4.347 1.00 70.44 H new ATOM 0 HE21 GLN A 54 -6.739 -9.884 2.237 1.00 34.21 H new ATOM 0 HE22 GLN A 54 -8.331 -10.564 1.887 1.00 34.21 H new ATOM 838 N ARG A 55 -7.052 -7.579 -0.456 1.00 10.23 N ATOM 839 CA ARG A 55 -7.407 -8.553 -1.478 1.00 4.42 C ATOM 840 C ARG A 55 -6.187 -8.847 -2.341 1.00 55.32 C ATOM 841 O ARG A 55 -5.842 -10.032 -2.421 1.00 14.54 O ATOM 842 CB ARG A 55 -8.566 -8.066 -2.353 1.00 31.12 C ATOM 843 CG ARG A 55 -9.013 -9.083 -3.389 1.00 75.42 C ATOM 844 CD ARG A 55 -10.109 -8.548 -4.287 1.00 72.15 C ATOM 845 NE ARG A 55 -9.666 -7.461 -5.172 1.00 43.52 N ATOM 846 CZ ARG A 55 -10.089 -7.308 -6.442 1.00 61.30 C ATOM 847 NH1 ARG A 55 -10.906 -8.219 -6.990 1.00 74.34 N ATOM 848 NH2 ARG A 55 -9.690 -6.258 -7.160 1.00 34.02 N ATOM 0 H ARG A 55 -7.552 -6.693 -0.533 1.00 10.23 H new ATOM 0 HA ARG A 55 -7.738 -9.464 -0.978 1.00 4.42 H new ATOM 0 HB2 ARG A 55 -9.412 -7.814 -1.714 1.00 31.12 H new ATOM 0 HB3 ARG A 55 -8.267 -7.149 -2.861 1.00 31.12 H new ATOM 0 HG2 ARG A 55 -8.158 -9.376 -3.999 1.00 75.42 H new ATOM 0 HG3 ARG A 55 -9.367 -9.981 -2.883 1.00 75.42 H new ATOM 0 HD2 ARG A 55 -10.500 -9.364 -4.895 1.00 72.15 H new ATOM 0 HD3 ARG A 55 -10.932 -8.189 -3.668 1.00 72.15 H new ATOM 0 HE ARG A 55 -8.999 -6.783 -4.803 1.00 43.52 H new ATOM 0 HH11 ARG A 55 -11.207 -9.027 -6.445 1.00 74.34 H new ATOM 0 HH12 ARG A 55 -11.227 -8.104 -7.951 1.00 74.34 H new ATOM 0 HH21 ARG A 55 -9.062 -5.567 -6.748 1.00 34.02 H new ATOM 0 HH22 ARG A 55 -10.012 -6.145 -8.121 1.00 34.02 H new ATOM 862 N THR A 56 -5.467 -7.921 -2.941 1.00 52.32 N ATOM 863 CA THR A 56 -4.440 -8.318 -3.871 1.00 60.21 C ATOM 864 C THR A 56 -3.198 -8.888 -3.213 1.00 3.11 C ATOM 865 O THR A 56 -2.525 -9.731 -3.816 1.00 0.01 O ATOM 866 CB THR A 56 -4.063 -7.202 -4.897 1.00 75.44 C ATOM 867 OG1 THR A 56 -3.130 -7.715 -5.875 1.00 52.01 O ATOM 868 CG2 THR A 56 -3.433 -6.007 -4.204 1.00 70.33 C ATOM 0 H THR A 56 -5.572 -6.916 -2.805 1.00 52.32 H new ATOM 0 HA THR A 56 -4.901 -9.132 -4.431 1.00 60.21 H new ATOM 0 HB THR A 56 -4.983 -6.885 -5.388 1.00 75.44 H new ATOM 0 HG1 THR A 56 -2.903 -7.007 -6.513 1.00 52.01 H new ATOM 0 HG21 THR A 56 -3.182 -5.248 -4.945 1.00 70.33 H new ATOM 0 HG22 THR A 56 -4.137 -5.592 -3.483 1.00 70.33 H new ATOM 0 HG23 THR A 56 -2.527 -6.323 -3.686 1.00 70.33 H new ATOM 876 N CYS A 57 -2.863 -8.480 -2.009 1.00 71.34 N ATOM 877 CA CYS A 57 -1.652 -8.941 -1.385 1.00 24.11 C ATOM 878 C CYS A 57 -1.871 -10.097 -0.396 1.00 35.12 C ATOM 879 O CYS A 57 -0.945 -10.842 -0.100 1.00 61.12 O ATOM 880 CB CYS A 57 -0.880 -7.776 -0.788 1.00 63.34 C ATOM 881 SG CYS A 57 0.829 -8.133 -0.339 1.00 55.52 S ATOM 0 H CYS A 57 -3.414 -7.831 -1.447 1.00 71.34 H new ATOM 0 HA CYS A 57 -1.032 -9.377 -2.169 1.00 24.11 H new ATOM 0 HB2 CYS A 57 -0.886 -6.953 -1.503 1.00 63.34 H new ATOM 0 HB3 CYS A 57 -1.407 -7.430 0.101 1.00 63.34 H new ATOM 886 N LEU A 58 -3.077 -10.293 0.077 1.00 72.30 N ATOM 887 CA LEU A 58 -3.252 -11.305 1.089 1.00 23.10 C ATOM 888 C LEU A 58 -3.821 -12.586 0.524 1.00 62.14 C ATOM 889 O LEU A 58 -3.537 -13.656 1.049 1.00 70.35 O ATOM 890 CB LEU A 58 -4.073 -10.732 2.294 1.00 70.23 C ATOM 891 CG LEU A 58 -4.343 -11.615 3.542 1.00 1.23 C ATOM 892 CD1 LEU A 58 -4.714 -10.722 4.712 1.00 71.55 C ATOM 893 CD2 LEU A 58 -5.498 -12.587 3.305 1.00 33.13 C ATOM 0 H LEU A 58 -3.918 -9.790 -0.206 1.00 72.30 H new ATOM 0 HA LEU A 58 -2.271 -11.582 1.475 1.00 23.10 H new ATOM 0 HB2 LEU A 58 -3.559 -9.834 2.638 1.00 70.23 H new ATOM 0 HB3 LEU A 58 -5.041 -10.416 1.905 1.00 70.23 H new ATOM 0 HG LEU A 58 -3.438 -12.186 3.748 1.00 1.23 H new ATOM 0 HD11 LEU A 58 -4.905 -11.336 5.592 1.00 71.55 H new ATOM 0 HD12 LEU A 58 -3.894 -10.035 4.920 1.00 71.55 H new ATOM 0 HD13 LEU A 58 -5.610 -10.153 4.465 1.00 71.55 H new ATOM 0 HD21 LEU A 58 -5.657 -13.188 4.200 1.00 33.13 H new ATOM 0 HD22 LEU A 58 -6.405 -12.026 3.078 1.00 33.13 H new ATOM 0 HD23 LEU A 58 -5.257 -13.241 2.467 1.00 33.13 H new ATOM 905 N TYR A 59 -4.566 -12.529 -0.567 1.00 61.21 N ATOM 906 CA TYR A 59 -5.164 -13.731 -1.102 1.00 3.22 C ATOM 907 C TYR A 59 -4.226 -14.454 -2.043 1.00 33.25 C ATOM 908 O TYR A 59 -4.403 -14.418 -3.264 1.00 14.34 O ATOM 909 CB TYR A 59 -6.513 -13.488 -1.778 1.00 72.22 C ATOM 910 CG TYR A 59 -7.599 -13.033 -0.856 1.00 4.32 C ATOM 911 CD1 TYR A 59 -7.999 -13.822 0.208 1.00 72.33 C ATOM 912 CD2 TYR A 59 -8.223 -11.822 -1.048 1.00 43.33 C ATOM 913 CE1 TYR A 59 -8.997 -13.408 1.056 1.00 12.12 C ATOM 914 CE2 TYR A 59 -9.218 -11.397 -0.206 1.00 32.31 C ATOM 915 CZ TYR A 59 -9.602 -12.193 0.844 1.00 24.43 C ATOM 916 OH TYR A 59 -10.587 -11.764 1.692 1.00 63.22 O ATOM 0 H TYR A 59 -4.767 -11.676 -1.089 1.00 61.21 H new ATOM 0 HA TYR A 59 -5.352 -14.369 -0.238 1.00 3.22 H new ATOM 0 HB2 TYR A 59 -6.383 -12.741 -2.561 1.00 72.22 H new ATOM 0 HB3 TYR A 59 -6.831 -14.409 -2.266 1.00 72.22 H new ATOM 0 HD1 TYR A 59 -7.520 -14.776 0.374 1.00 72.33 H new ATOM 0 HD2 TYR A 59 -7.924 -11.196 -1.876 1.00 43.33 H new ATOM 0 HE1 TYR A 59 -9.303 -14.032 1.882 1.00 12.12 H new ATOM 0 HE2 TYR A 59 -9.696 -10.442 -0.368 1.00 32.31 H new ATOM 0 HH TYR A 59 -10.909 -10.885 1.402 1.00 63.22 H new ATOM 926 N THR A 60 -3.241 -15.095 -1.474 1.00 75.44 N ATOM 927 CA THR A 60 -2.269 -15.840 -2.207 1.00 22.12 C ATOM 928 C THR A 60 -1.342 -16.548 -1.203 1.00 3.34 C ATOM 929 O THR A 60 -1.432 -17.778 -1.073 1.00 24.52 O ATOM 930 CB THR A 60 -1.482 -14.912 -3.242 1.00 62.30 C ATOM 931 OG1 THR A 60 -0.555 -15.662 -4.037 1.00 75.24 O ATOM 932 CG2 THR A 60 -0.763 -13.731 -2.573 1.00 40.03 C ATOM 933 OXT THR A 60 -0.591 -15.866 -0.457 1.00 0.00 O ATOM 0 H THR A 60 -3.094 -15.110 -0.465 1.00 75.44 H new ATOM 0 HA THR A 60 -2.758 -16.599 -2.818 1.00 22.12 H new ATOM 0 HB THR A 60 -2.250 -14.498 -3.895 1.00 62.30 H new ATOM 0 HG1 THR A 60 -0.095 -15.060 -4.658 1.00 75.24 H new ATOM 0 HG21 THR A 60 -0.248 -13.141 -3.332 1.00 40.03 H new ATOM 0 HG22 THR A 60 -1.492 -13.105 -2.059 1.00 40.03 H new ATOM 0 HG23 THR A 60 -0.037 -14.108 -1.852 1.00 40.03 H new