USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 359 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 33 ASN : amide:sc= -0.131 K(o=-0.089,f=-4.4!) USER MOD Set 1.2: A 36 ASN : amide:sc= 0.042 X(o=-0.089,f=-0.52) USER MOD Set 2.1: A 11 TYR OH : rot 3:sc= -0.646 USER MOD Set 2.2: A 34 LYS NZ :NH3+ 141:sc= -0.779 (180deg=-2.84!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 178:sc= 0.949 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.0332 X(o=-0.033,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.331 USER MOD Single : A 31 TYR OH : rot 180:sc= -1.96 USER MOD Single : A 39 ASN : amide:sc= -0.261 X(o=-0.26,f=0) USER MOD Single : A 44 SER OG : rot 180:sc= -1.53 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 THR OG1 : rot -47:sc= 0.318 USER MOD Single : A 49 THR OG1 : rot 21:sc= -3.76! USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= -14.3! C(o=-14!,f=-18!) USER MOD Single : A 55 LYS NZ :NH3+ 150:sc= -0.309 (180deg=-1.55!) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 5.335 5.993 -1.855 1.00 0.00 N ATOM 70 CA VAL A 6 5.512 4.576 -2.285 1.00 0.00 C ATOM 71 C VAL A 6 5.181 4.468 -3.778 1.00 0.00 C ATOM 72 O VAL A 6 4.397 5.235 -4.302 1.00 0.00 O ATOM 73 CB VAL A 6 4.573 3.671 -1.479 1.00 0.00 C ATOM 74 CG1 VAL A 6 4.452 2.306 -2.162 1.00 0.00 C ATOM 75 CG2 VAL A 6 5.139 3.483 -0.069 1.00 0.00 C ATOM 0 HA VAL A 6 6.541 4.262 -2.111 1.00 0.00 H new ATOM 0 HB VAL A 6 3.588 4.134 -1.424 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.783 1.668 -1.584 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.051 2.436 -3.167 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.436 1.841 -2.222 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.474 2.840 0.507 1.00 0.00 H new ATOM 0 HG22 VAL A 6 6.125 3.023 -0.131 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.222 4.453 0.422 1.00 0.00 H new ATOM 85 N ASP A 7 5.781 3.539 -4.471 1.00 0.00 N ATOM 86 CA ASP A 7 5.509 3.405 -5.928 1.00 0.00 C ATOM 87 C ASP A 7 4.406 2.367 -6.173 1.00 0.00 C ATOM 88 O ASP A 7 4.141 1.517 -5.347 1.00 0.00 O ATOM 89 CB ASP A 7 6.800 2.977 -6.636 1.00 0.00 C ATOM 90 CG ASP A 7 6.974 1.456 -6.557 1.00 0.00 C ATOM 91 OD1 ASP A 7 7.547 0.995 -5.584 1.00 0.00 O ATOM 92 OD2 ASP A 7 6.529 0.781 -7.471 1.00 0.00 O ATOM 0 H ASP A 7 6.448 2.868 -4.090 1.00 0.00 H new ATOM 0 HA ASP A 7 5.171 4.363 -6.324 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.772 3.292 -7.679 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.656 3.472 -6.176 1.00 0.00 H new ATOM 97 N CYS A 8 3.773 2.431 -7.313 1.00 0.00 N ATOM 98 CA CYS A 8 2.695 1.452 -7.632 1.00 0.00 C ATOM 99 C CYS A 8 2.799 1.049 -9.106 1.00 0.00 C ATOM 100 O CYS A 8 1.805 0.853 -9.777 1.00 0.00 O ATOM 101 CB CYS A 8 1.329 2.089 -7.377 1.00 0.00 C ATOM 102 SG CYS A 8 0.742 1.590 -5.749 1.00 0.00 S ATOM 0 H CYS A 8 3.957 3.122 -8.040 1.00 0.00 H new ATOM 0 HA CYS A 8 2.807 0.571 -7.000 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.404 3.175 -7.433 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.620 1.778 -8.144 1.00 0.00 H new ATOM 107 N SER A 9 3.995 0.931 -9.617 1.00 0.00 N ATOM 108 CA SER A 9 4.162 0.547 -11.048 1.00 0.00 C ATOM 109 C SER A 9 4.133 -0.975 -11.182 1.00 0.00 C ATOM 110 O SER A 9 3.737 -1.515 -12.196 1.00 0.00 O ATOM 111 CB SER A 9 5.497 1.081 -11.566 1.00 0.00 C ATOM 112 OG SER A 9 5.852 0.387 -12.754 1.00 0.00 O ATOM 0 H SER A 9 4.864 1.084 -9.105 1.00 0.00 H new ATOM 0 HA SER A 9 3.347 0.974 -11.633 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.422 2.150 -11.765 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.272 0.951 -10.810 1.00 0.00 H new ATOM 0 HG SER A 9 6.707 0.729 -13.089 1.00 0.00 H new ATOM 118 N GLU A 10 4.544 -1.666 -10.162 1.00 0.00 N ATOM 119 CA GLU A 10 4.536 -3.156 -10.216 1.00 0.00 C ATOM 120 C GLU A 10 3.274 -3.673 -9.528 1.00 0.00 C ATOM 121 O GLU A 10 3.320 -4.579 -8.719 1.00 0.00 O ATOM 122 CB GLU A 10 5.772 -3.700 -9.494 1.00 0.00 C ATOM 123 CG GLU A 10 7.026 -3.345 -10.293 1.00 0.00 C ATOM 124 CD GLU A 10 7.726 -2.153 -9.639 1.00 0.00 C ATOM 125 OE1 GLU A 10 8.031 -2.244 -8.461 1.00 0.00 O ATOM 126 OE2 GLU A 10 7.945 -1.169 -10.326 1.00 0.00 O ATOM 0 H GLU A 10 4.887 -1.266 -9.289 1.00 0.00 H new ATOM 0 HA GLU A 10 4.551 -3.487 -11.254 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.835 -3.278 -8.491 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.694 -4.781 -9.381 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.700 -4.200 -10.331 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.759 -3.104 -11.322 1.00 0.00 H new ATOM 133 N TYR A 11 2.145 -3.090 -9.831 1.00 0.00 N ATOM 134 CA TYR A 11 0.887 -3.525 -9.193 1.00 0.00 C ATOM 135 C TYR A 11 -0.235 -3.530 -10.243 1.00 0.00 C ATOM 136 O TYR A 11 -0.102 -2.936 -11.295 1.00 0.00 O ATOM 137 CB TYR A 11 0.584 -2.557 -8.048 1.00 0.00 C ATOM 138 CG TYR A 11 1.523 -2.873 -6.907 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.270 -3.961 -6.061 1.00 0.00 C ATOM 140 CD2 TYR A 11 2.657 -2.081 -6.705 1.00 0.00 C ATOM 141 CE1 TYR A 11 2.155 -4.254 -5.013 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.541 -2.373 -5.658 1.00 0.00 C ATOM 143 CZ TYR A 11 3.289 -3.459 -4.812 1.00 0.00 C ATOM 144 OH TYR A 11 4.160 -3.749 -3.782 1.00 0.00 O ATOM 0 H TYR A 11 2.048 -2.326 -10.500 1.00 0.00 H new ATOM 0 HA TYR A 11 0.970 -4.535 -8.792 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.716 -1.526 -8.376 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.453 -2.659 -7.727 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.394 -4.574 -6.216 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.852 -1.243 -7.357 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.961 -5.093 -4.361 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.417 -1.760 -5.504 1.00 0.00 H new ATOM 0 HH TYR A 11 3.864 -4.562 -3.322 1.00 0.00 H new ATOM 154 N PRO A 12 -1.286 -4.240 -9.933 1.00 0.00 N ATOM 155 CA PRO A 12 -1.421 -4.947 -8.654 1.00 0.00 C ATOM 156 C PRO A 12 -0.716 -6.307 -8.707 1.00 0.00 C ATOM 157 O PRO A 12 -0.628 -6.936 -9.742 1.00 0.00 O ATOM 158 CB PRO A 12 -2.937 -5.108 -8.498 1.00 0.00 C ATOM 159 CG PRO A 12 -3.539 -5.007 -9.925 1.00 0.00 C ATOM 160 CD PRO A 12 -2.431 -4.437 -10.836 1.00 0.00 C ATOM 0 HA PRO A 12 -0.966 -4.416 -7.818 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.180 -6.067 -8.041 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.345 -4.333 -7.849 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.864 -5.986 -10.278 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.415 -4.359 -9.930 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.187 -5.126 -11.644 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.739 -3.499 -11.299 1.00 0.00 H new ATOM 168 N LYS A 13 -0.208 -6.757 -7.592 1.00 0.00 N ATOM 169 CA LYS A 13 0.502 -8.065 -7.559 1.00 0.00 C ATOM 170 C LYS A 13 -0.414 -9.130 -6.940 1.00 0.00 C ATOM 171 O LYS A 13 -1.091 -8.867 -5.966 1.00 0.00 O ATOM 172 CB LYS A 13 1.761 -7.923 -6.705 1.00 0.00 C ATOM 173 CG LYS A 13 2.979 -7.756 -7.614 1.00 0.00 C ATOM 174 CD LYS A 13 4.251 -8.037 -6.814 1.00 0.00 C ATOM 175 CE LYS A 13 4.987 -9.224 -7.434 1.00 0.00 C ATOM 176 NZ LYS A 13 6.441 -9.116 -7.134 1.00 0.00 N ATOM 0 H LYS A 13 -0.255 -6.270 -6.697 1.00 0.00 H new ATOM 0 HA LYS A 13 0.771 -8.364 -8.572 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.668 -7.063 -6.042 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.885 -8.802 -6.072 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.911 -8.438 -8.461 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.008 -6.745 -8.020 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.894 -7.157 -6.811 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.001 -8.252 -5.775 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.591 -10.159 -7.037 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.827 -9.242 -8.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.943 -9.923 -7.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.813 -8.230 -7.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.584 -9.119 -6.104 1.00 0.00 H new ATOM 190 N PRO A 14 -0.416 -10.300 -7.530 1.00 0.00 N ATOM 191 CA PRO A 14 -1.250 -11.426 -7.064 1.00 0.00 C ATOM 192 C PRO A 14 -0.606 -12.128 -5.866 1.00 0.00 C ATOM 193 O PRO A 14 -0.986 -13.221 -5.497 1.00 0.00 O ATOM 194 CB PRO A 14 -1.295 -12.359 -8.273 1.00 0.00 C ATOM 195 CG PRO A 14 -0.055 -12.018 -9.133 1.00 0.00 C ATOM 196 CD PRO A 14 0.396 -10.606 -8.727 1.00 0.00 C ATOM 0 HA PRO A 14 -2.238 -11.109 -6.729 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.275 -13.403 -7.959 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.214 -12.214 -8.841 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.743 -12.741 -8.964 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.299 -12.055 -10.195 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.462 -10.577 -8.504 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.217 -9.885 -9.525 1.00 0.00 H new ATOM 204 N ALA A 15 0.360 -11.509 -5.257 1.00 0.00 N ATOM 205 CA ALA A 15 1.026 -12.139 -4.083 1.00 0.00 C ATOM 206 C ALA A 15 2.039 -11.162 -3.483 1.00 0.00 C ATOM 207 O ALA A 15 2.500 -10.249 -4.139 1.00 0.00 O ATOM 208 CB ALA A 15 1.749 -13.413 -4.526 1.00 0.00 C ATOM 0 H ALA A 15 0.720 -10.592 -5.520 1.00 0.00 H new ATOM 0 HA ALA A 15 0.275 -12.389 -3.334 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.236 -13.873 -3.666 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.028 -14.111 -4.951 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.499 -13.164 -5.277 1.00 0.00 H new ATOM 214 N CYS A 16 2.386 -11.345 -2.239 1.00 0.00 N ATOM 215 CA CYS A 16 3.366 -10.428 -1.593 1.00 0.00 C ATOM 216 C CYS A 16 4.209 -11.204 -0.584 1.00 0.00 C ATOM 217 O CYS A 16 3.846 -12.283 -0.158 1.00 0.00 O ATOM 218 CB CYS A 16 2.616 -9.320 -0.852 1.00 0.00 C ATOM 219 SG CYS A 16 3.795 -8.055 -0.320 1.00 0.00 S ATOM 0 H CYS A 16 2.032 -12.092 -1.641 1.00 0.00 H new ATOM 0 HA CYS A 16 4.009 -9.997 -2.361 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.860 -8.879 -1.502 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.093 -9.733 0.011 1.00 0.00 H new ATOM 224 N THR A 17 5.323 -10.654 -0.179 1.00 0.00 N ATOM 225 CA THR A 17 6.164 -11.354 0.825 1.00 0.00 C ATOM 226 C THR A 17 5.300 -11.608 2.058 1.00 0.00 C ATOM 227 O THR A 17 4.093 -11.488 2.003 1.00 0.00 O ATOM 228 CB THR A 17 7.358 -10.472 1.199 1.00 0.00 C ATOM 229 OG1 THR A 17 7.014 -9.108 1.003 1.00 0.00 O ATOM 230 CG2 THR A 17 8.553 -10.831 0.314 1.00 0.00 C ATOM 0 H THR A 17 5.682 -9.755 -0.500 1.00 0.00 H new ATOM 0 HA THR A 17 6.540 -12.295 0.424 1.00 0.00 H new ATOM 0 HB THR A 17 7.620 -10.635 2.244 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.762 -8.539 1.280 1.00 0.00 H new ATOM 0 HG21 THR A 17 9.404 -10.204 0.579 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.814 -11.879 0.463 1.00 0.00 H new ATOM 0 HG23 THR A 17 8.293 -10.667 -0.732 1.00 0.00 H new ATOM 238 N LEU A 18 5.879 -11.963 3.169 1.00 0.00 N ATOM 239 CA LEU A 18 5.031 -12.218 4.360 1.00 0.00 C ATOM 240 C LEU A 18 5.452 -11.325 5.527 1.00 0.00 C ATOM 241 O LEU A 18 4.779 -11.270 6.538 1.00 0.00 O ATOM 242 CB LEU A 18 5.143 -13.690 4.764 1.00 0.00 C ATOM 243 CG LEU A 18 6.543 -14.224 4.439 1.00 0.00 C ATOM 244 CD1 LEU A 18 7.560 -13.666 5.439 1.00 0.00 C ATOM 245 CD2 LEU A 18 6.536 -15.751 4.532 1.00 0.00 C ATOM 0 H LEU A 18 6.883 -12.085 3.302 1.00 0.00 H new ATOM 0 HA LEU A 18 3.996 -11.987 4.107 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.943 -13.798 5.830 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.391 -14.277 4.237 1.00 0.00 H new ATOM 0 HG LEU A 18 6.819 -13.913 3.431 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.552 -14.050 5.202 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.568 -12.578 5.380 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.284 -13.973 6.448 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.530 -16.134 4.301 1.00 0.00 H new ATOM 0 HD22 LEU A 18 6.256 -16.053 5.541 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.817 -16.156 3.820 1.00 0.00 H new ATOM 257 N GLU A 19 6.535 -10.607 5.408 1.00 0.00 N ATOM 258 CA GLU A 19 6.928 -9.725 6.523 1.00 0.00 C ATOM 259 C GLU A 19 5.750 -8.811 6.799 1.00 0.00 C ATOM 260 O GLU A 19 4.685 -8.972 6.236 1.00 0.00 O ATOM 261 CB GLU A 19 8.158 -8.898 6.141 1.00 0.00 C ATOM 262 CG GLU A 19 7.881 -8.118 4.855 1.00 0.00 C ATOM 263 CD GLU A 19 8.493 -8.862 3.669 1.00 0.00 C ATOM 264 OE1 GLU A 19 8.930 -9.985 3.861 1.00 0.00 O ATOM 265 OE2 GLU A 19 8.517 -8.298 2.589 1.00 0.00 O ATOM 0 H GLU A 19 7.152 -10.597 4.596 1.00 0.00 H new ATOM 0 HA GLU A 19 7.185 -10.310 7.406 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.409 -8.209 6.948 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.018 -9.553 6.002 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.807 -8.002 4.711 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.303 -7.115 4.927 1.00 0.00 H new ATOM 272 N TYR A 20 5.913 -7.859 7.647 1.00 0.00 N ATOM 273 CA TYR A 20 4.770 -6.955 7.929 1.00 0.00 C ATOM 274 C TYR A 20 5.190 -5.503 7.794 1.00 0.00 C ATOM 275 O TYR A 20 6.075 -5.011 8.465 1.00 0.00 O ATOM 276 CB TYR A 20 4.218 -7.224 9.323 1.00 0.00 C ATOM 277 CG TYR A 20 2.816 -6.660 9.461 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.898 -6.728 8.394 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.428 -6.074 10.672 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.608 -6.208 8.546 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.135 -5.557 10.821 1.00 0.00 C ATOM 282 CZ TYR A 20 0.227 -5.623 9.759 1.00 0.00 C ATOM 283 OH TYR A 20 -1.047 -5.112 9.906 1.00 0.00 O ATOM 0 H TYR A 20 6.774 -7.661 8.157 1.00 0.00 H new ATOM 0 HA TYR A 20 3.985 -7.151 7.199 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.204 -8.297 9.514 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.871 -6.776 10.071 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.190 -7.182 7.459 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.127 -6.021 11.493 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.094 -6.258 7.727 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.839 -5.107 11.757 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.149 -4.743 10.808 1.00 0.00 H new ATOM 293 N ARG A 21 4.521 -4.831 6.922 1.00 0.00 N ATOM 294 CA ARG A 21 4.782 -3.389 6.662 1.00 0.00 C ATOM 295 C ARG A 21 3.459 -2.789 6.197 1.00 0.00 C ATOM 296 O ARG A 21 3.322 -2.403 5.055 1.00 0.00 O ATOM 297 CB ARG A 21 5.837 -3.235 5.562 1.00 0.00 C ATOM 298 CG ARG A 21 7.182 -3.771 6.058 1.00 0.00 C ATOM 299 CD ARG A 21 7.846 -2.727 6.959 1.00 0.00 C ATOM 300 NE ARG A 21 8.268 -3.370 8.235 1.00 0.00 N ATOM 301 CZ ARG A 21 8.930 -2.684 9.126 1.00 0.00 C ATOM 302 NH1 ARG A 21 9.115 -1.402 8.962 1.00 0.00 N ATOM 303 NH2 ARG A 21 9.407 -3.281 10.183 1.00 0.00 N ATOM 0 H ARG A 21 3.774 -5.229 6.353 1.00 0.00 H new ATOM 0 HA ARG A 21 5.155 -2.889 7.556 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.526 -3.776 4.668 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.934 -2.186 5.282 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.035 -4.701 6.608 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.829 -4.000 5.211 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.709 -2.292 6.455 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.152 -1.912 7.162 1.00 0.00 H new ATOM 0 HE ARG A 21 8.039 -4.348 8.412 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.742 -0.934 8.136 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.633 -0.868 9.660 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.262 -4.282 10.312 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.925 -2.746 10.881 1.00 0.00 H new ATOM 317 N PRO A 22 2.516 -2.772 7.110 1.00 0.00 N ATOM 318 CA PRO A 22 1.142 -2.289 6.855 1.00 0.00 C ATOM 319 C PRO A 22 1.101 -0.819 6.492 1.00 0.00 C ATOM 320 O PRO A 22 1.764 -0.011 7.087 1.00 0.00 O ATOM 321 CB PRO A 22 0.414 -2.545 8.181 1.00 0.00 C ATOM 322 CG PRO A 22 1.514 -2.683 9.252 1.00 0.00 C ATOM 323 CD PRO A 22 2.759 -3.183 8.509 1.00 0.00 C ATOM 0 HA PRO A 22 0.686 -2.797 6.005 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.262 -1.724 8.420 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.191 -3.450 8.125 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.707 -1.728 9.740 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.216 -3.384 10.031 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.670 -2.735 8.906 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.871 -4.264 8.596 1.00 0.00 H new ATOM 331 N LEU A 23 0.318 -0.466 5.516 1.00 0.00 N ATOM 332 CA LEU A 23 0.234 0.959 5.132 1.00 0.00 C ATOM 333 C LEU A 23 -1.230 1.389 5.116 1.00 0.00 C ATOM 334 O LEU A 23 -2.109 0.627 4.756 1.00 0.00 O ATOM 335 CB LEU A 23 0.865 1.122 3.758 1.00 0.00 C ATOM 336 CG LEU A 23 2.248 0.477 3.795 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.211 -0.860 3.059 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.255 1.404 3.127 1.00 0.00 C ATOM 0 H LEU A 23 -0.264 -1.102 4.971 1.00 0.00 H new ATOM 0 HA LEU A 23 0.766 1.587 5.846 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.245 0.651 2.995 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.944 2.177 3.497 1.00 0.00 H new ATOM 0 HG LEU A 23 2.543 0.307 4.830 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.200 -1.318 3.087 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.491 -1.521 3.541 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.916 -0.697 2.022 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.244 0.946 3.152 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.961 1.575 2.092 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.282 2.355 3.659 1.00 0.00 H new ATOM 350 N CYS A 24 -1.505 2.598 5.520 1.00 0.00 N ATOM 351 CA CYS A 24 -2.918 3.067 5.536 1.00 0.00 C ATOM 352 C CYS A 24 -3.167 3.956 4.319 1.00 0.00 C ATOM 353 O CYS A 24 -2.250 4.430 3.682 1.00 0.00 O ATOM 354 CB CYS A 24 -3.208 3.842 6.826 1.00 0.00 C ATOM 355 SG CYS A 24 -4.994 4.106 6.974 1.00 0.00 S ATOM 0 H CYS A 24 -0.815 3.279 5.838 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.584 2.205 5.498 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.838 3.288 7.688 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.687 4.799 6.814 1.00 0.00 H new ATOM 360 N GLY A 25 -4.403 4.162 3.980 1.00 0.00 N ATOM 361 CA GLY A 25 -4.731 4.990 2.791 1.00 0.00 C ATOM 362 C GLY A 25 -5.284 6.344 3.203 1.00 0.00 C ATOM 363 O GLY A 25 -5.458 6.630 4.372 1.00 0.00 O ATOM 0 H GLY A 25 -5.210 3.789 4.480 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.837 5.129 2.183 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.461 4.469 2.171 1.00 0.00 H new ATOM 367 N SER A 26 -5.584 7.177 2.246 1.00 0.00 N ATOM 368 CA SER A 26 -6.156 8.506 2.584 1.00 0.00 C ATOM 369 C SER A 26 -7.577 8.283 3.095 1.00 0.00 C ATOM 370 O SER A 26 -8.156 9.119 3.759 1.00 0.00 O ATOM 371 CB SER A 26 -6.182 9.391 1.337 1.00 0.00 C ATOM 372 OG SER A 26 -6.612 10.698 1.698 1.00 0.00 O ATOM 0 H SER A 26 -5.458 6.995 1.250 1.00 0.00 H new ATOM 0 HA SER A 26 -5.552 9.002 3.344 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.191 9.433 0.886 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.854 8.968 0.590 1.00 0.00 H new ATOM 0 HG SER A 26 -6.628 11.269 0.901 1.00 0.00 H new ATOM 378 N ASP A 27 -8.131 7.140 2.792 1.00 0.00 N ATOM 379 CA ASP A 27 -9.506 6.813 3.250 1.00 0.00 C ATOM 380 C ASP A 27 -9.456 6.378 4.718 1.00 0.00 C ATOM 381 O ASP A 27 -10.474 6.247 5.369 1.00 0.00 O ATOM 382 CB ASP A 27 -10.048 5.669 2.390 1.00 0.00 C ATOM 383 CG ASP A 27 -9.347 4.362 2.772 1.00 0.00 C ATOM 384 OD1 ASP A 27 -9.620 3.860 3.850 1.00 0.00 O ATOM 385 OD2 ASP A 27 -8.550 3.888 1.980 1.00 0.00 O ATOM 0 H ASP A 27 -7.680 6.411 2.239 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.154 7.684 3.155 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.124 5.571 2.533 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.885 5.886 1.334 1.00 0.00 H new ATOM 390 N ASN A 28 -8.272 6.152 5.232 1.00 0.00 N ATOM 391 CA ASN A 28 -8.117 5.723 6.652 1.00 0.00 C ATOM 392 C ASN A 28 -8.273 4.202 6.751 1.00 0.00 C ATOM 393 O ASN A 28 -8.762 3.680 7.733 1.00 0.00 O ATOM 394 CB ASN A 28 -9.166 6.409 7.532 1.00 0.00 C ATOM 395 CG ASN A 28 -8.501 6.910 8.814 1.00 0.00 C ATOM 396 OD1 ASN A 28 -8.797 6.435 9.893 1.00 0.00 O ATOM 397 ND2 ASN A 28 -7.607 7.859 8.741 1.00 0.00 N ATOM 0 H ASN A 28 -7.396 6.249 4.719 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.125 6.009 7.001 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.620 7.242 6.995 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -9.968 5.711 7.773 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -7.157 8.202 9.590 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -7.359 8.257 7.835 1.00 0.00 H new ATOM 404 N LYS A 29 -7.851 3.487 5.743 1.00 0.00 N ATOM 405 CA LYS A 29 -7.962 2.009 5.772 1.00 0.00 C ATOM 406 C LYS A 29 -6.556 1.404 5.857 1.00 0.00 C ATOM 407 O LYS A 29 -5.631 1.872 5.226 1.00 0.00 O ATOM 408 CB LYS A 29 -8.657 1.542 4.492 1.00 0.00 C ATOM 409 CG LYS A 29 -8.442 0.045 4.324 1.00 0.00 C ATOM 410 CD LYS A 29 -9.286 -0.473 3.158 1.00 0.00 C ATOM 411 CE LYS A 29 -10.316 -1.477 3.679 1.00 0.00 C ATOM 412 NZ LYS A 29 -11.411 -0.748 4.380 1.00 0.00 N ATOM 0 H LYS A 29 -7.432 3.871 4.896 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.543 1.688 6.637 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.723 1.765 4.540 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.258 2.078 3.631 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.387 -0.162 4.141 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.715 -0.476 5.242 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.790 0.357 2.663 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.645 -0.946 2.414 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.723 -2.059 2.852 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.840 -2.182 4.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.111 -1.431 4.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.015 -0.212 5.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.871 -0.092 3.717 1.00 0.00 H new ATOM 426 N THR A 30 -6.381 0.371 6.635 1.00 0.00 N ATOM 427 CA THR A 30 -5.027 -0.246 6.753 1.00 0.00 C ATOM 428 C THR A 30 -4.857 -1.339 5.700 1.00 0.00 C ATOM 429 O THR A 30 -5.814 -1.851 5.153 1.00 0.00 O ATOM 430 CB THR A 30 -4.855 -0.864 8.147 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.748 0.172 9.111 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.587 -1.730 8.179 1.00 0.00 C ATOM 0 H THR A 30 -7.112 -0.071 7.192 1.00 0.00 H new ATOM 0 HA THR A 30 -4.276 0.529 6.599 1.00 0.00 H new ATOM 0 HB THR A 30 -5.720 -1.487 8.375 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.640 -0.221 10.002 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.469 -2.166 9.171 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.672 -2.527 7.440 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.719 -1.112 7.949 1.00 0.00 H new ATOM 440 N TYR A 31 -3.640 -1.711 5.438 1.00 0.00 N ATOM 441 CA TYR A 31 -3.370 -2.786 4.454 1.00 0.00 C ATOM 442 C TYR A 31 -2.269 -3.666 5.032 1.00 0.00 C ATOM 443 O TYR A 31 -1.330 -3.168 5.623 1.00 0.00 O ATOM 444 CB TYR A 31 -2.938 -2.187 3.109 1.00 0.00 C ATOM 445 CG TYR A 31 -4.151 -1.615 2.414 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.997 -2.450 1.673 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.432 -0.247 2.513 1.00 0.00 C ATOM 448 CE1 TYR A 31 -6.121 -1.916 1.032 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.556 0.286 1.872 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.401 -0.548 1.131 1.00 0.00 C ATOM 451 OH TYR A 31 -7.508 -0.022 0.499 1.00 0.00 O ATOM 0 H TYR A 31 -2.809 -1.309 5.871 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.269 -3.374 4.272 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.192 -1.408 3.266 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.474 -2.953 2.487 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.782 -3.506 1.596 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.781 0.398 3.085 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.773 -2.560 0.460 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.771 1.341 1.949 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.555 0.942 0.670 1.00 0.00 H new ATOM 461 N GLY A 32 -2.389 -4.966 4.907 1.00 0.00 N ATOM 462 CA GLY A 32 -1.357 -5.865 5.498 1.00 0.00 C ATOM 463 C GLY A 32 0.024 -5.268 5.268 1.00 0.00 C ATOM 464 O GLY A 32 0.808 -5.122 6.185 1.00 0.00 O ATOM 0 H GLY A 32 -3.153 -5.438 4.424 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.537 -5.992 6.565 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.418 -6.854 5.045 1.00 0.00 H new ATOM 468 N ASN A 33 0.326 -4.894 4.057 1.00 0.00 N ATOM 469 CA ASN A 33 1.652 -4.283 3.807 1.00 0.00 C ATOM 470 C ASN A 33 1.684 -3.570 2.455 1.00 0.00 C ATOM 471 O ASN A 33 0.666 -3.281 1.857 1.00 0.00 O ATOM 472 CB ASN A 33 2.758 -5.345 3.894 1.00 0.00 C ATOM 473 CG ASN A 33 2.528 -6.461 2.874 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.705 -6.339 1.990 1.00 0.00 O ATOM 475 ND2 ASN A 33 3.242 -7.553 2.964 1.00 0.00 N ATOM 0 H ASN A 33 -0.281 -4.985 3.242 1.00 0.00 H new ATOM 0 HA ASN A 33 1.833 -3.536 4.579 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.728 -4.880 3.717 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.785 -5.766 4.899 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.109 -8.307 2.290 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.932 -7.651 3.708 1.00 0.00 H new ATOM 482 N LYS A 34 2.859 -3.239 2.005 1.00 0.00 N ATOM 483 CA LYS A 34 3.014 -2.486 0.729 1.00 0.00 C ATOM 484 C LYS A 34 2.182 -3.086 -0.406 1.00 0.00 C ATOM 485 O LYS A 34 1.506 -2.373 -1.111 1.00 0.00 O ATOM 486 CB LYS A 34 4.489 -2.488 0.329 1.00 0.00 C ATOM 487 CG LYS A 34 4.886 -3.888 -0.140 1.00 0.00 C ATOM 488 CD LYS A 34 6.399 -3.941 -0.363 1.00 0.00 C ATOM 489 CE LYS A 34 6.712 -3.517 -1.799 1.00 0.00 C ATOM 490 NZ LYS A 34 6.611 -2.035 -1.907 1.00 0.00 N ATOM 0 H LYS A 34 3.736 -3.462 2.476 1.00 0.00 H new ATOM 0 HA LYS A 34 2.656 -1.470 0.895 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.662 -1.763 -0.466 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.107 -2.187 1.175 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.591 -4.629 0.603 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.363 -4.136 -1.063 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.906 -3.282 0.342 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.770 -4.949 -0.180 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.713 -3.846 -2.078 1.00 0.00 H new ATOM 0 HE3 LYS A 34 6.016 -3.992 -2.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.368 -1.680 -2.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.687 -1.778 -2.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.708 -1.611 -0.962 1.00 0.00 H new ATOM 504 N CYS A 35 2.238 -4.368 -0.624 1.00 0.00 N ATOM 505 CA CYS A 35 1.461 -4.950 -1.743 1.00 0.00 C ATOM 506 C CYS A 35 -0.038 -4.808 -1.483 1.00 0.00 C ATOM 507 O CYS A 35 -0.771 -4.308 -2.312 1.00 0.00 O ATOM 508 CB CYS A 35 1.825 -6.420 -1.889 1.00 0.00 C ATOM 509 SG CYS A 35 3.615 -6.620 -1.722 1.00 0.00 S ATOM 0 H CYS A 35 2.786 -5.033 -0.078 1.00 0.00 H new ATOM 0 HA CYS A 35 1.702 -4.417 -2.663 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.310 -7.010 -1.130 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.496 -6.792 -2.859 1.00 0.00 H new ATOM 514 N ASN A 36 -0.510 -5.243 -0.350 1.00 0.00 N ATOM 515 CA ASN A 36 -1.967 -5.123 -0.075 1.00 0.00 C ATOM 516 C ASN A 36 -2.370 -3.649 -0.114 1.00 0.00 C ATOM 517 O ASN A 36 -3.532 -3.319 -0.236 1.00 0.00 O ATOM 518 CB ASN A 36 -2.286 -5.710 1.300 1.00 0.00 C ATOM 519 CG ASN A 36 -2.112 -7.227 1.248 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.075 -7.959 1.127 1.00 0.00 O ATOM 521 ND2 ASN A 36 -0.915 -7.731 1.338 1.00 0.00 N ATOM 0 H ASN A 36 0.044 -5.673 0.391 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.525 -5.673 -0.833 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.626 -5.281 2.054 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.306 -5.458 1.589 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -0.784 -8.742 1.307 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.109 -7.115 1.439 1.00 0.00 H new ATOM 528 N PHE A 37 -1.419 -2.754 -0.016 1.00 0.00 N ATOM 529 CA PHE A 37 -1.760 -1.304 -0.050 1.00 0.00 C ATOM 530 C PHE A 37 -1.911 -0.847 -1.486 1.00 0.00 C ATOM 531 O PHE A 37 -2.863 -0.194 -1.869 1.00 0.00 O ATOM 532 CB PHE A 37 -0.637 -0.482 0.584 1.00 0.00 C ATOM 533 CG PHE A 37 -0.919 0.970 0.361 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.126 1.523 0.768 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.023 1.743 -0.301 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.396 2.875 0.511 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.233 3.091 -0.559 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.447 3.658 -0.153 1.00 0.00 C ATOM 0 H PHE A 37 -0.426 -2.966 0.086 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.690 -1.160 0.500 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.570 -0.694 1.651 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.323 -0.752 0.144 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.855 0.913 1.281 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.956 1.301 -0.618 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.334 3.310 0.825 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.503 3.694 -1.070 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.650 4.700 -0.353 1.00 0.00 H new ATOM 548 N CYS A 38 -0.944 -1.165 -2.260 1.00 0.00 N ATOM 549 CA CYS A 38 -0.957 -0.743 -3.684 1.00 0.00 C ATOM 550 C CYS A 38 -2.086 -1.447 -4.419 1.00 0.00 C ATOM 551 O CYS A 38 -2.577 -0.957 -5.407 1.00 0.00 O ATOM 552 CB CYS A 38 0.371 -1.054 -4.366 1.00 0.00 C ATOM 553 SG CYS A 38 0.315 -0.358 -6.025 1.00 0.00 S ATOM 0 H CYS A 38 -0.127 -1.706 -1.977 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.112 0.335 -3.716 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.200 -0.627 -3.801 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.535 -2.131 -4.409 1.00 0.00 H new ATOM 558 N ASN A 39 -2.528 -2.574 -3.942 1.00 0.00 N ATOM 559 CA ASN A 39 -3.658 -3.248 -4.625 1.00 0.00 C ATOM 560 C ASN A 39 -4.862 -2.323 -4.488 1.00 0.00 C ATOM 561 O ASN A 39 -5.767 -2.320 -5.296 1.00 0.00 O ATOM 562 CB ASN A 39 -3.952 -4.582 -3.938 1.00 0.00 C ATOM 563 CG ASN A 39 -3.414 -5.724 -4.781 1.00 0.00 C ATOM 564 OD1 ASN A 39 -4.124 -6.663 -5.079 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.184 -5.689 -5.178 1.00 0.00 N ATOM 0 H ASN A 39 -2.160 -3.051 -3.119 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.428 -3.446 -5.672 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.494 -4.601 -2.949 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -5.026 -4.699 -3.794 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.808 -6.451 -5.743 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.589 -4.899 -4.927 1.00 0.00 H new ATOM 572 N ALA A 40 -4.851 -1.521 -3.457 1.00 0.00 N ATOM 573 CA ALA A 40 -5.959 -0.560 -3.218 1.00 0.00 C ATOM 574 C ALA A 40 -5.690 0.718 -4.018 1.00 0.00 C ATOM 575 O ALA A 40 -6.600 1.431 -4.390 1.00 0.00 O ATOM 576 CB ALA A 40 -6.006 -0.228 -1.725 1.00 0.00 C ATOM 0 H ALA A 40 -4.107 -1.493 -2.760 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.910 -0.992 -3.530 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.815 0.477 -1.534 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.178 -1.141 -1.155 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.058 0.217 -1.421 1.00 0.00 H new ATOM 582 N VAL A 41 -4.443 1.008 -4.287 1.00 0.00 N ATOM 583 CA VAL A 41 -4.108 2.234 -5.073 1.00 0.00 C ATOM 584 C VAL A 41 -4.307 1.928 -6.560 1.00 0.00 C ATOM 585 O VAL A 41 -4.515 2.806 -7.373 1.00 0.00 O ATOM 586 CB VAL A 41 -2.636 2.605 -4.846 1.00 0.00 C ATOM 587 CG1 VAL A 41 -2.260 3.795 -5.733 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.412 2.976 -3.380 1.00 0.00 C ATOM 0 H VAL A 41 -3.641 0.448 -3.996 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.748 3.058 -4.758 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.012 1.748 -5.101 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.214 4.055 -5.569 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.408 3.530 -6.780 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.890 4.649 -5.483 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.365 3.238 -3.227 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.041 3.827 -3.120 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.670 2.127 -2.746 1.00 0.00 H new ATOM 598 N VAL A 42 -4.235 0.674 -6.909 1.00 0.00 N ATOM 599 CA VAL A 42 -4.408 0.259 -8.328 1.00 0.00 C ATOM 600 C VAL A 42 -5.883 -0.039 -8.576 1.00 0.00 C ATOM 601 O VAL A 42 -6.377 0.061 -9.682 1.00 0.00 O ATOM 602 CB VAL A 42 -3.569 -1.001 -8.593 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.086 -0.681 -8.432 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.934 -2.092 -7.595 1.00 0.00 C ATOM 0 H VAL A 42 -4.061 -0.093 -6.260 1.00 0.00 H new ATOM 0 HA VAL A 42 -4.078 1.055 -8.996 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.772 -1.342 -9.608 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.497 -1.579 -8.621 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.802 0.096 -9.142 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.897 -0.331 -7.417 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.334 -2.980 -7.792 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.739 -1.739 -6.582 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.991 -2.339 -7.696 1.00 0.00 H new ATOM 614 N GLU A 43 -6.588 -0.394 -7.542 1.00 0.00 N ATOM 615 CA GLU A 43 -8.036 -0.691 -7.687 1.00 0.00 C ATOM 616 C GLU A 43 -8.821 0.596 -7.460 1.00 0.00 C ATOM 617 O GLU A 43 -9.910 0.779 -7.965 1.00 0.00 O ATOM 618 CB GLU A 43 -8.473 -1.715 -6.633 1.00 0.00 C ATOM 619 CG GLU A 43 -8.083 -1.256 -5.248 1.00 0.00 C ATOM 620 CD GLU A 43 -9.300 -0.632 -4.561 1.00 0.00 C ATOM 621 OE1 GLU A 43 -10.386 -1.163 -4.725 1.00 0.00 O ATOM 622 OE2 GLU A 43 -9.125 0.367 -3.882 1.00 0.00 O ATOM 0 H GLU A 43 -6.220 -0.492 -6.596 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.223 -1.092 -8.683 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -9.552 -1.858 -6.683 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.013 -2.680 -6.844 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.713 -2.099 -4.664 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.272 -0.530 -5.308 1.00 0.00 H new ATOM 629 N SER A 44 -8.271 1.477 -6.679 1.00 0.00 N ATOM 630 CA SER A 44 -8.964 2.756 -6.374 1.00 0.00 C ATOM 631 C SER A 44 -8.593 3.814 -7.417 1.00 0.00 C ATOM 632 O SER A 44 -8.990 4.958 -7.322 1.00 0.00 O ATOM 633 CB SER A 44 -8.533 3.231 -4.985 1.00 0.00 C ATOM 634 OG SER A 44 -9.181 4.457 -4.681 1.00 0.00 O ATOM 0 H SER A 44 -7.360 1.365 -6.233 1.00 0.00 H new ATOM 0 HA SER A 44 -10.043 2.603 -6.397 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.785 2.479 -4.237 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.451 3.362 -4.953 1.00 0.00 H new ATOM 0 HG SER A 44 -8.906 4.761 -3.791 1.00 0.00 H new ATOM 640 N ASN A 45 -7.827 3.443 -8.407 1.00 0.00 N ATOM 641 CA ASN A 45 -7.424 4.430 -9.447 1.00 0.00 C ATOM 642 C ASN A 45 -6.316 5.322 -8.883 1.00 0.00 C ATOM 643 O ASN A 45 -5.940 6.315 -9.473 1.00 0.00 O ATOM 644 CB ASN A 45 -8.626 5.296 -9.838 1.00 0.00 C ATOM 645 CG ASN A 45 -8.643 5.498 -11.354 1.00 0.00 C ATOM 646 OD1 ASN A 45 -9.168 4.678 -12.081 1.00 0.00 O ATOM 647 ND2 ASN A 45 -8.087 6.562 -11.868 1.00 0.00 N ATOM 0 H ASN A 45 -7.463 2.499 -8.540 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.064 3.902 -10.330 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.551 4.819 -9.514 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.571 6.261 -9.333 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.094 6.704 -12.878 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.646 7.251 -11.259 1.00 0.00 H new ATOM 654 N GLY A 46 -5.790 4.972 -7.740 1.00 0.00 N ATOM 655 CA GLY A 46 -4.703 5.787 -7.125 1.00 0.00 C ATOM 656 C GLY A 46 -5.301 6.968 -6.358 1.00 0.00 C ATOM 657 O GLY A 46 -4.589 7.788 -5.816 1.00 0.00 O ATOM 0 H GLY A 46 -6.069 4.151 -7.203 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.111 5.168 -6.451 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -4.028 6.151 -7.900 1.00 0.00 H new ATOM 661 N THR A 47 -6.601 7.058 -6.293 1.00 0.00 N ATOM 662 CA THR A 47 -7.227 8.182 -5.540 1.00 0.00 C ATOM 663 C THR A 47 -7.200 7.855 -4.043 1.00 0.00 C ATOM 664 O THR A 47 -7.700 8.600 -3.224 1.00 0.00 O ATOM 665 CB THR A 47 -8.676 8.365 -5.998 1.00 0.00 C ATOM 666 OG1 THR A 47 -9.196 9.570 -5.452 1.00 0.00 O ATOM 667 CG2 THR A 47 -9.515 7.183 -5.517 1.00 0.00 C ATOM 0 H THR A 47 -7.254 6.405 -6.726 1.00 0.00 H new ATOM 0 HA THR A 47 -6.674 9.103 -5.727 1.00 0.00 H new ATOM 0 HB THR A 47 -8.710 8.415 -7.086 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.980 9.616 -4.497 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.547 7.313 -5.843 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.116 6.259 -5.936 1.00 0.00 H new ATOM 0 HG23 THR A 47 -9.482 7.132 -4.429 1.00 0.00 H new ATOM 675 N LEU A 48 -6.619 6.742 -3.685 1.00 0.00 N ATOM 676 CA LEU A 48 -6.549 6.350 -2.250 1.00 0.00 C ATOM 677 C LEU A 48 -5.415 7.129 -1.572 1.00 0.00 C ATOM 678 O LEU A 48 -5.584 7.727 -0.533 1.00 0.00 O ATOM 679 CB LEU A 48 -6.317 4.818 -2.181 1.00 0.00 C ATOM 680 CG LEU A 48 -4.965 4.461 -1.538 1.00 0.00 C ATOM 681 CD1 LEU A 48 -4.975 4.839 -0.056 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.724 2.955 -1.672 1.00 0.00 C ATOM 0 H LEU A 48 -6.186 6.083 -4.332 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.474 6.588 -1.726 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.122 4.356 -1.609 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.360 4.400 -3.187 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.172 5.011 -2.044 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -4.015 4.583 0.391 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.148 5.910 0.045 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -5.769 4.293 0.453 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.767 2.698 -1.218 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.523 2.412 -1.167 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.710 2.681 -2.727 1.00 0.00 H new ATOM 694 N THR A 49 -4.272 7.105 -2.173 1.00 0.00 N ATOM 695 CA THR A 49 -3.079 7.801 -1.639 1.00 0.00 C ATOM 696 C THR A 49 -2.779 7.369 -0.208 1.00 0.00 C ATOM 697 O THR A 49 -3.579 7.509 0.692 1.00 0.00 O ATOM 698 CB THR A 49 -3.269 9.304 -1.682 1.00 0.00 C ATOM 699 OG1 THR A 49 -4.510 9.662 -1.093 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.222 9.777 -3.131 1.00 0.00 C ATOM 0 H THR A 49 -4.107 6.611 -3.050 1.00 0.00 H new ATOM 0 HA THR A 49 -2.234 7.527 -2.271 1.00 0.00 H new ATOM 0 HB THR A 49 -2.469 9.782 -1.117 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.811 8.942 -0.500 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.358 10.858 -3.166 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.257 9.519 -3.567 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.017 9.293 -3.698 1.00 0.00 H new ATOM 708 N LEU A 50 -1.603 6.866 -0.014 1.00 0.00 N ATOM 709 CA LEU A 50 -1.157 6.419 1.322 1.00 0.00 C ATOM 710 C LEU A 50 -1.177 7.606 2.282 1.00 0.00 C ATOM 711 O LEU A 50 -1.001 8.741 1.886 1.00 0.00 O ATOM 712 CB LEU A 50 0.282 5.906 1.165 1.00 0.00 C ATOM 713 CG LEU A 50 1.012 5.836 2.503 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.825 4.447 3.103 1.00 0.00 C ATOM 715 CD2 LEU A 50 2.496 6.085 2.253 1.00 0.00 C ATOM 0 H LEU A 50 -0.909 6.742 -0.752 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.808 5.639 1.717 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.266 4.917 0.708 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.829 6.562 0.487 1.00 0.00 H new ATOM 0 HG LEU A 50 0.617 6.583 3.192 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.345 4.391 4.060 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.237 4.256 3.255 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.234 3.699 2.424 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.037 6.039 3.198 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.884 5.324 1.576 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.629 7.070 1.806 1.00 0.00 H new ATOM 727 N SER A 51 -1.347 7.351 3.544 1.00 0.00 N ATOM 728 CA SER A 51 -1.329 8.462 4.527 1.00 0.00 C ATOM 729 C SER A 51 -0.103 8.271 5.425 1.00 0.00 C ATOM 730 O SER A 51 0.365 9.192 6.063 1.00 0.00 O ATOM 731 CB SER A 51 -2.601 8.444 5.382 1.00 0.00 C ATOM 732 OG SER A 51 -3.070 9.775 5.553 1.00 0.00 O ATOM 0 H SER A 51 -1.498 6.422 3.938 1.00 0.00 H new ATOM 0 HA SER A 51 -1.284 9.419 4.007 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.367 7.835 4.902 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.395 7.991 6.352 1.00 0.00 H new ATOM 0 HG SER A 51 -3.884 9.767 6.098 1.00 0.00 H new ATOM 738 N HIS A 52 0.415 7.067 5.469 1.00 0.00 N ATOM 739 CA HIS A 52 1.607 6.771 6.311 1.00 0.00 C ATOM 740 C HIS A 52 1.840 5.261 6.328 1.00 0.00 C ATOM 741 O HIS A 52 0.936 4.482 6.103 1.00 0.00 O ATOM 742 CB HIS A 52 1.339 7.206 7.748 1.00 0.00 C ATOM 743 CG HIS A 52 0.242 6.337 8.294 1.00 0.00 C ATOM 744 ND1 HIS A 52 0.145 6.006 9.635 1.00 0.00 N ATOM 745 CD2 HIS A 52 -0.778 5.666 7.666 1.00 0.00 C ATOM 746 CE1 HIS A 52 -0.897 5.163 9.766 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.493 4.925 8.598 1.00 0.00 N ATOM 0 H HIS A 52 0.054 6.268 4.948 1.00 0.00 H new ATOM 0 HA HIS A 52 2.470 7.299 5.905 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.241 7.107 8.352 1.00 0.00 H new ATOM 0 HB3 HIS A 52 1.047 8.256 7.781 1.00 0.00 H new ATOM 0 HD1 HIS A 52 0.751 6.339 10.385 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -0.992 5.708 6.608 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.212 4.732 10.705 1.00 0.00 H new ATOM 755 N PHE A 53 3.027 4.842 6.630 1.00 0.00 N ATOM 756 CA PHE A 53 3.291 3.378 6.702 1.00 0.00 C ATOM 757 C PHE A 53 2.597 2.806 7.944 1.00 0.00 C ATOM 758 O PHE A 53 1.790 3.460 8.574 1.00 0.00 O ATOM 759 CB PHE A 53 4.797 3.124 6.790 1.00 0.00 C ATOM 760 CG PHE A 53 5.377 3.193 5.404 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.092 4.294 4.598 1.00 0.00 C ATOM 762 CD2 PHE A 53 6.187 2.158 4.921 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.614 4.369 3.308 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.712 2.231 3.625 1.00 0.00 C ATOM 765 CZ PHE A 53 6.425 3.338 2.817 1.00 0.00 C ATOM 0 H PHE A 53 3.827 5.442 6.830 1.00 0.00 H new ATOM 0 HA PHE A 53 2.903 2.893 5.806 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.269 3.866 7.435 1.00 0.00 H new ATOM 0 HB3 PHE A 53 4.991 2.147 7.233 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.466 5.090 4.974 1.00 0.00 H new ATOM 0 HD2 PHE A 53 6.406 1.305 5.547 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.393 5.224 2.686 1.00 0.00 H new ATOM 0 HE2 PHE A 53 7.337 1.435 3.249 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.828 3.397 1.817 1.00 0.00 H new ATOM 775 N GLY A 54 2.894 1.585 8.287 1.00 0.00 N ATOM 776 CA GLY A 54 2.250 0.948 9.473 1.00 0.00 C ATOM 777 C GLY A 54 0.725 0.940 9.305 1.00 0.00 C ATOM 778 O GLY A 54 0.197 1.239 8.252 1.00 0.00 O ATOM 0 H GLY A 54 3.562 0.993 7.793 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.616 -0.072 9.591 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.521 1.491 10.379 1.00 0.00 H new ATOM 782 N LYS A 55 0.017 0.622 10.356 1.00 0.00 N ATOM 783 CA LYS A 55 -1.473 0.611 10.297 1.00 0.00 C ATOM 784 C LYS A 55 -2.009 1.981 10.712 1.00 0.00 C ATOM 785 O LYS A 55 -1.448 2.649 11.558 1.00 0.00 O ATOM 786 CB LYS A 55 -2.070 -0.462 11.232 1.00 0.00 C ATOM 787 CG LYS A 55 -1.085 -0.907 12.327 1.00 0.00 C ATOM 788 CD LYS A 55 0.055 -1.729 11.714 1.00 0.00 C ATOM 789 CE LYS A 55 1.365 -1.427 12.448 1.00 0.00 C ATOM 790 NZ LYS A 55 1.093 -1.274 13.905 1.00 0.00 N ATOM 0 H LYS A 55 0.412 0.367 11.261 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.765 0.378 9.273 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.974 -0.070 11.699 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.367 -1.329 10.641 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.679 -0.034 12.838 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.608 -1.500 13.077 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -0.174 -2.793 11.782 1.00 0.00 H new ATOM 0 HD3 LYS A 55 0.158 -1.492 10.655 1.00 0.00 H new ATOM 0 HE2 LYS A 55 2.081 -2.232 12.283 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.814 -0.516 12.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 1.929 -1.572 14.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 0.880 -0.278 14.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 0.280 -1.865 14.170 1.00 0.00 H new ATOM 804 N CYS A 56 -3.099 2.398 10.131 1.00 0.00 N ATOM 805 CA CYS A 56 -3.681 3.720 10.498 1.00 0.00 C ATOM 806 C CYS A 56 -3.677 3.872 12.021 1.00 0.00 C ATOM 807 O CYS A 56 -2.823 4.583 12.525 1.00 0.00 O ATOM 808 CB CYS A 56 -5.115 3.808 9.979 1.00 0.00 C ATOM 809 SG CYS A 56 -5.216 5.101 8.717 1.00 0.00 S ATOM 810 OXT CYS A 56 -4.530 3.276 12.658 1.00 0.00 O ATOM 0 H CYS A 56 -3.613 1.881 9.418 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.086 4.517 10.052 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.422 2.850 9.560 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.798 4.030 10.799 1.00 0.00 H new