USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 326 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 16 CYS SG : rot -68:sc= -1.52! USER MOD Set 1.2: A 34 CYS SG : rot -128:sc= 2.09 USER MOD Set 1.3: A 38 TYR OH : rot -115:sc= 0.399 USER MOD Set 1.4: A 43 CYS SG : rot -118:sc= 0.417 USER MOD Set 2.1: A 8 CYS SG : rot 140:sc= 0.409 USER MOD Set 2.2: A 15 TYR OH : rot -177:sc= -1.77! USER MOD Set 2.3: A 21 CYS SG : rot 22:sc= 0.453 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.248 X(o=-0.25,f=-0.26) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 141:sc= -0.492 (180deg=-1.06) USER MOD Single : A 28 GLN :FLIP amide:sc= -0.688! F(o=-1.2,f=-0.69!) USER MOD Single : A 29 THR OG1 : rot 89:sc= 0.848 USER MOD Single : A 31 SER OG : rot 20:sc= -0.0926 USER MOD Single : A 32 CYS SG : rot 25:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 73 N PHE A 5 -0.034 12.231 -4.837 1.00 0.00 N ATOM 74 CA PHE A 5 -0.713 11.736 -3.605 1.00 0.00 C ATOM 75 C PHE A 5 0.321 11.474 -2.506 1.00 0.00 C ATOM 76 O PHE A 5 1.377 12.074 -2.477 1.00 0.00 O ATOM 77 CB PHE A 5 -1.395 10.433 -4.022 1.00 0.00 C ATOM 78 CG PHE A 5 -2.273 10.684 -5.225 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.406 11.496 -5.106 1.00 0.00 C ATOM 80 CD2 PHE A 5 -1.955 10.101 -6.458 1.00 0.00 C ATOM 81 CE1 PHE A 5 -4.221 11.727 -6.220 1.00 0.00 C ATOM 82 CE2 PHE A 5 -2.770 10.331 -7.572 1.00 0.00 C ATOM 83 CZ PHE A 5 -3.903 11.145 -7.454 1.00 0.00 C ATOM 0 HA PHE A 5 -1.427 12.457 -3.207 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.645 9.677 -4.257 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -1.993 10.043 -3.198 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.652 11.944 -4.155 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.081 9.474 -6.549 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.095 12.354 -6.128 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.525 9.881 -8.523 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.531 11.324 -8.314 1.00 0.00 H new ATOM 93 N SER A 6 0.026 10.582 -1.601 1.00 0.00 N ATOM 94 CA SER A 6 0.993 10.282 -0.507 1.00 0.00 C ATOM 95 C SER A 6 0.846 8.827 -0.056 1.00 0.00 C ATOM 96 O SER A 6 -0.247 8.309 0.055 1.00 0.00 O ATOM 97 CB SER A 6 0.620 11.236 0.626 1.00 0.00 C ATOM 98 OG SER A 6 1.652 12.200 0.789 1.00 0.00 O ATOM 0 H SER A 6 -0.842 10.048 -1.571 1.00 0.00 H new ATOM 0 HA SER A 6 2.028 10.413 -0.824 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.325 11.732 0.403 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.477 10.680 1.552 1.00 0.00 H new ATOM 0 HG SER A 6 1.414 12.814 1.514 1.00 0.00 H new ATOM 104 N ARG A 7 1.939 8.164 0.206 1.00 0.00 N ATOM 105 CA ARG A 7 1.858 6.743 0.650 1.00 0.00 C ATOM 106 C ARG A 7 1.515 6.672 2.141 1.00 0.00 C ATOM 107 O ARG A 7 1.687 7.626 2.873 1.00 0.00 O ATOM 108 CB ARG A 7 3.251 6.162 0.384 1.00 0.00 C ATOM 109 CG ARG A 7 4.223 6.618 1.475 1.00 0.00 C ATOM 110 CD ARG A 7 5.545 7.049 0.837 1.00 0.00 C ATOM 111 NE ARG A 7 5.481 8.535 0.788 1.00 0.00 N ATOM 112 CZ ARG A 7 6.511 9.245 1.160 1.00 0.00 C ATOM 113 NH1 ARG A 7 7.525 9.398 0.352 1.00 0.00 N ATOM 114 NH2 ARG A 7 6.528 9.803 2.340 1.00 0.00 N ATOM 0 H ARG A 7 2.883 8.544 0.132 1.00 0.00 H new ATOM 0 HA ARG A 7 1.082 6.189 0.123 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.202 5.073 0.360 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.609 6.486 -0.593 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.792 7.446 2.037 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.396 5.808 2.183 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.397 6.710 1.426 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.659 6.625 -0.161 1.00 0.00 H new ATOM 0 HE ARG A 7 4.632 8.999 0.464 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.512 8.963 -0.570 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.330 9.953 0.643 1.00 0.00 H new ATOM 0 HH21 ARG A 7 5.736 9.684 2.972 1.00 0.00 H new ATOM 0 HH22 ARG A 7 7.333 10.358 2.630 1.00 0.00 H new ATOM 128 N CYS A 8 1.029 5.550 2.595 1.00 0.00 N ATOM 129 CA CYS A 8 0.674 5.420 4.036 1.00 0.00 C ATOM 130 C CYS A 8 1.899 4.981 4.844 1.00 0.00 C ATOM 131 O CYS A 8 2.684 4.171 4.392 1.00 0.00 O ATOM 132 CB CYS A 8 -0.411 4.345 4.082 1.00 0.00 C ATOM 133 SG CYS A 8 -1.886 5.010 4.893 1.00 0.00 S ATOM 0 H CYS A 8 0.862 4.717 2.030 1.00 0.00 H new ATOM 0 HA CYS A 8 0.332 6.362 4.464 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.655 4.017 3.072 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.049 3.471 4.623 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.949 4.594 4.270 1.00 0.00 H new ATOM 138 N PRO A 9 2.018 5.534 6.020 1.00 0.00 N ATOM 139 CA PRO A 9 3.156 5.198 6.909 1.00 0.00 C ATOM 140 C PRO A 9 2.983 3.792 7.489 1.00 0.00 C ATOM 141 O PRO A 9 1.886 3.277 7.577 1.00 0.00 O ATOM 142 CB PRO A 9 3.078 6.256 8.005 1.00 0.00 C ATOM 143 CG PRO A 9 1.647 6.687 8.026 1.00 0.00 C ATOM 144 CD PRO A 9 1.111 6.513 6.627 1.00 0.00 C ATOM 0 HA PRO A 9 4.117 5.196 6.395 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.382 5.848 8.969 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.740 7.095 7.791 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.075 6.089 8.735 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.562 7.726 8.345 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.082 6.153 6.635 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.114 7.455 6.078 1.00 0.00 H new ATOM 152 N LYS A 10 4.057 3.166 7.885 1.00 0.00 N ATOM 153 CA LYS A 10 3.952 1.793 8.459 1.00 0.00 C ATOM 154 C LYS A 10 3.018 1.792 9.671 1.00 0.00 C ATOM 155 O LYS A 10 2.362 0.811 9.960 1.00 0.00 O ATOM 156 CB LYS A 10 5.377 1.431 8.879 1.00 0.00 C ATOM 157 CG LYS A 10 5.463 -0.071 9.158 1.00 0.00 C ATOM 158 CD LYS A 10 5.968 -0.795 7.909 1.00 0.00 C ATOM 159 CE LYS A 10 6.237 -2.264 8.244 1.00 0.00 C ATOM 160 NZ LYS A 10 7.152 -2.743 7.169 1.00 0.00 N ATOM 0 H LYS A 10 5.003 3.545 7.836 1.00 0.00 H new ATOM 0 HA LYS A 10 3.542 1.078 7.745 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.080 1.706 8.093 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.659 1.993 9.769 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.135 -0.258 9.996 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.484 -0.455 9.443 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.230 -0.722 7.110 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.880 -0.321 7.545 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.695 -2.367 9.228 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.312 -2.841 8.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.382 -3.744 7.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.686 -2.639 6.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.026 -2.180 7.181 1.00 0.00 H new ATOM 174 N GLN A 11 2.951 2.883 10.383 1.00 0.00 N ATOM 175 CA GLN A 11 2.059 2.943 11.577 1.00 0.00 C ATOM 176 C GLN A 11 0.598 2.754 11.159 1.00 0.00 C ATOM 177 O GLN A 11 -0.188 2.159 11.869 1.00 0.00 O ATOM 178 CB GLN A 11 2.275 4.339 12.162 1.00 0.00 C ATOM 179 CG GLN A 11 3.665 4.420 12.793 1.00 0.00 C ATOM 180 CD GLN A 11 4.588 5.244 11.894 1.00 0.00 C ATOM 181 OE1 GLN A 11 5.494 4.713 11.284 1.00 0.00 O ATOM 182 NE2 GLN A 11 4.392 6.529 11.785 1.00 0.00 N ATOM 0 H GLN A 11 3.475 3.736 10.190 1.00 0.00 H new ATOM 0 HA GLN A 11 2.284 2.159 12.300 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.175 5.092 11.380 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.512 4.553 12.910 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.601 4.876 13.781 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.073 3.418 12.930 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.631 6.974 12.298 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.000 7.089 11.187 1.00 0.00 H new ATOM 191 N TYR A 12 0.228 3.257 10.013 1.00 0.00 N ATOM 192 CA TYR A 12 -1.182 3.107 9.553 1.00 0.00 C ATOM 193 C TYR A 12 -1.306 1.904 8.613 1.00 0.00 C ATOM 194 O TYR A 12 -2.370 1.603 8.111 1.00 0.00 O ATOM 195 CB TYR A 12 -1.495 4.402 8.803 1.00 0.00 C ATOM 196 CG TYR A 12 -2.389 5.276 9.649 1.00 0.00 C ATOM 197 CD1 TYR A 12 -3.613 4.782 10.118 1.00 0.00 C ATOM 198 CD2 TYR A 12 -1.994 6.581 9.964 1.00 0.00 C ATOM 199 CE1 TYR A 12 -4.441 5.594 10.901 1.00 0.00 C ATOM 200 CE2 TYR A 12 -2.822 7.393 10.748 1.00 0.00 C ATOM 201 CZ TYR A 12 -4.046 6.899 11.217 1.00 0.00 C ATOM 202 OH TYR A 12 -4.863 7.701 11.989 1.00 0.00 O ATOM 0 H TYR A 12 0.841 3.765 9.375 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.870 2.938 10.382 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.571 4.930 8.568 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.983 4.176 7.855 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.918 3.775 9.875 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.050 6.962 9.602 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.385 5.214 11.262 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -2.517 8.400 10.991 1.00 0.00 H new ATOM 0 HH TYR A 12 -4.439 8.575 12.115 1.00 0.00 H new ATOM 212 N LYS A 13 -0.223 1.218 8.368 1.00 0.00 N ATOM 213 CA LYS A 13 -0.281 0.040 7.455 1.00 0.00 C ATOM 214 C LYS A 13 -0.601 -1.233 8.244 1.00 0.00 C ATOM 215 O LYS A 13 0.032 -2.256 8.074 1.00 0.00 O ATOM 216 CB LYS A 13 1.113 -0.049 6.835 1.00 0.00 C ATOM 217 CG LYS A 13 0.985 -0.216 5.319 1.00 0.00 C ATOM 218 CD LYS A 13 1.708 0.934 4.615 1.00 0.00 C ATOM 219 CE LYS A 13 3.136 1.046 5.153 1.00 0.00 C ATOM 220 NZ LYS A 13 4.012 0.771 3.980 1.00 0.00 N ATOM 0 H LYS A 13 0.697 1.421 8.759 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.059 0.144 6.699 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.684 0.850 7.066 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.659 -0.891 7.260 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.411 -1.171 5.011 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.066 -0.229 5.032 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.726 0.761 3.539 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.172 1.869 4.779 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.326 2.037 5.564 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.313 0.329 5.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.009 0.830 4.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.813 -0.182 3.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.826 1.473 3.236 1.00 0.00 H new ATOM 234 N HIS A 14 -1.590 -1.186 9.093 1.00 0.00 N ATOM 235 CA HIS A 14 -1.943 -2.401 9.881 1.00 0.00 C ATOM 236 C HIS A 14 -2.902 -3.265 9.068 1.00 0.00 C ATOM 237 O HIS A 14 -3.129 -4.419 9.372 1.00 0.00 O ATOM 238 CB HIS A 14 -2.630 -1.874 11.141 1.00 0.00 C ATOM 239 CG HIS A 14 -1.646 -1.852 12.277 1.00 0.00 C ATOM 240 ND1 HIS A 14 -0.407 -1.240 12.170 1.00 0.00 N ATOM 241 CD2 HIS A 14 -1.703 -2.361 13.551 1.00 0.00 C ATOM 242 CE1 HIS A 14 0.225 -1.396 13.347 1.00 0.00 C ATOM 243 NE2 HIS A 14 -0.521 -2.072 14.225 1.00 0.00 N ATOM 0 H HIS A 14 -2.166 -0.364 9.275 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.075 -3.013 10.126 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.019 -0.871 10.964 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.481 -2.506 11.395 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -2.539 -2.904 13.967 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.216 -1.020 13.557 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -0.277 -2.322 15.183 1.00 0.00 H new ATOM 251 N TYR A 15 -3.443 -2.719 8.017 1.00 0.00 N ATOM 252 CA TYR A 15 -4.361 -3.512 7.158 1.00 0.00 C ATOM 253 C TYR A 15 -3.554 -4.207 6.058 1.00 0.00 C ATOM 254 O TYR A 15 -4.092 -4.923 5.239 1.00 0.00 O ATOM 255 CB TYR A 15 -5.341 -2.499 6.555 1.00 0.00 C ATOM 256 CG TYR A 15 -4.583 -1.321 5.989 1.00 0.00 C ATOM 257 CD1 TYR A 15 -3.779 -1.482 4.854 1.00 0.00 C ATOM 258 CD2 TYR A 15 -4.682 -0.067 6.604 1.00 0.00 C ATOM 259 CE1 TYR A 15 -3.075 -0.388 4.334 1.00 0.00 C ATOM 260 CE2 TYR A 15 -3.979 1.026 6.084 1.00 0.00 C ATOM 261 CZ TYR A 15 -3.176 0.866 4.948 1.00 0.00 C ATOM 262 OH TYR A 15 -2.483 1.942 4.436 1.00 0.00 O ATOM 0 H TYR A 15 -3.289 -1.757 7.716 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.889 -4.285 7.716 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.931 -2.974 5.771 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.041 -2.159 7.318 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.702 -2.449 4.380 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.301 0.057 7.480 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.454 -0.512 3.459 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.056 1.993 6.559 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.626 2.725 5.007 1.00 0.00 H new ATOM 272 N CYS A 16 -2.260 -3.998 6.035 1.00 0.00 N ATOM 273 CA CYS A 16 -1.423 -4.651 4.986 1.00 0.00 C ATOM 274 C CYS A 16 0.045 -4.678 5.422 1.00 0.00 C ATOM 275 O CYS A 16 0.642 -3.653 5.688 1.00 0.00 O ATOM 276 CB CYS A 16 -1.595 -3.778 3.742 1.00 0.00 C ATOM 277 SG CYS A 16 -3.008 -4.372 2.780 1.00 0.00 S ATOM 0 H CYS A 16 -1.752 -3.407 6.693 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.720 -5.684 4.804 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.750 -2.739 4.032 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.690 -3.808 3.135 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.729 -5.536 2.272 1.00 0.00 H new ATOM 282 N ILE A 17 0.633 -5.841 5.496 1.00 0.00 N ATOM 283 CA ILE A 17 2.063 -5.924 5.913 1.00 0.00 C ATOM 284 C ILE A 17 2.973 -5.531 4.745 1.00 0.00 C ATOM 285 O ILE A 17 3.483 -4.430 4.690 1.00 0.00 O ATOM 286 CB ILE A 17 2.280 -7.385 6.303 1.00 0.00 C ATOM 287 CG1 ILE A 17 1.587 -7.664 7.639 1.00 0.00 C ATOM 288 CG2 ILE A 17 3.779 -7.660 6.441 1.00 0.00 C ATOM 289 CD1 ILE A 17 2.237 -6.819 8.737 1.00 0.00 C ATOM 0 H ILE A 17 0.188 -6.734 5.287 1.00 0.00 H new ATOM 0 HA ILE A 17 2.296 -5.249 6.737 1.00 0.00 H new ATOM 0 HB ILE A 17 1.861 -8.032 5.532 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.525 -7.430 7.566 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.664 -8.723 7.887 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.934 -8.702 6.719 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.274 -7.461 5.491 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.198 -7.013 7.211 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.744 -7.017 9.689 1.00 0.00 H new ATOM 0 HD12 ILE A 17 3.294 -7.075 8.816 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.137 -5.762 8.490 1.00 0.00 H new ATOM 301 N LYS A 18 3.183 -6.419 3.809 1.00 0.00 N ATOM 302 CA LYS A 18 4.060 -6.077 2.650 1.00 0.00 C ATOM 303 C LYS A 18 3.230 -5.463 1.519 1.00 0.00 C ATOM 304 O LYS A 18 3.279 -5.901 0.386 1.00 0.00 O ATOM 305 CB LYS A 18 4.681 -7.404 2.211 1.00 0.00 C ATOM 306 CG LYS A 18 3.590 -8.332 1.669 1.00 0.00 C ATOM 307 CD LYS A 18 4.150 -9.746 1.503 1.00 0.00 C ATOM 308 CE LYS A 18 4.893 -10.167 2.775 1.00 0.00 C ATOM 309 NZ LYS A 18 6.337 -9.969 2.460 1.00 0.00 N ATOM 0 H LYS A 18 2.789 -7.360 3.796 1.00 0.00 H new ATOM 0 HA LYS A 18 4.822 -5.344 2.913 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.435 -7.227 1.444 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.187 -7.876 3.053 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.739 -8.345 2.350 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.226 -7.960 0.711 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.340 -10.445 1.297 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.826 -9.781 0.649 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.588 -9.562 3.629 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.683 -11.206 3.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.825 -9.588 3.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.763 -10.880 2.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.431 -9.301 1.669 1.00 0.00 H new ATOM 323 N GLY A 19 2.468 -4.446 1.817 1.00 0.00 N ATOM 324 CA GLY A 19 1.637 -3.801 0.763 1.00 0.00 C ATOM 325 C GLY A 19 1.615 -2.287 0.985 1.00 0.00 C ATOM 326 O GLY A 19 1.489 -1.815 2.098 1.00 0.00 O ATOM 0 H GLY A 19 2.386 -4.034 2.746 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.041 -4.029 -0.223 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.622 -4.198 0.791 1.00 0.00 H new ATOM 330 N ARG A 20 1.734 -1.521 -0.065 1.00 0.00 N ATOM 331 CA ARG A 20 1.716 -0.037 0.086 1.00 0.00 C ATOM 332 C ARG A 20 0.315 0.501 -0.219 1.00 0.00 C ATOM 333 O ARG A 20 -0.313 0.109 -1.181 1.00 0.00 O ATOM 334 CB ARG A 20 2.727 0.478 -0.940 1.00 0.00 C ATOM 335 CG ARG A 20 4.004 -0.363 -0.866 1.00 0.00 C ATOM 336 CD ARG A 20 5.227 0.556 -0.921 1.00 0.00 C ATOM 337 NE ARG A 20 6.094 -0.022 -1.985 1.00 0.00 N ATOM 338 CZ ARG A 20 6.074 0.482 -3.189 1.00 0.00 C ATOM 339 NH1 ARG A 20 6.318 1.752 -3.369 1.00 0.00 N ATOM 340 NH2 ARG A 20 5.811 -0.283 -4.213 1.00 0.00 N ATOM 0 H ARG A 20 1.843 -1.858 -1.021 1.00 0.00 H new ATOM 0 HA ARG A 20 1.968 0.283 1.097 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.302 0.426 -1.942 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.957 1.526 -0.745 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.015 -0.945 0.055 1.00 0.00 H new ATOM 0 HG3 ARG A 20 4.032 -1.073 -1.692 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.941 1.581 -1.158 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.744 0.583 0.038 1.00 0.00 H new ATOM 0 HE ARG A 20 6.704 -0.812 -1.773 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.524 2.350 -2.569 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.302 2.146 -4.310 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.621 -1.275 -4.073 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.795 0.111 -5.154 1.00 0.00 H new ATOM 354 N CYS A 21 -0.181 1.391 0.597 1.00 0.00 N ATOM 355 CA CYS A 21 -1.546 1.944 0.355 1.00 0.00 C ATOM 356 C CYS A 21 -1.474 3.445 0.055 1.00 0.00 C ATOM 357 O CYS A 21 -0.827 4.197 0.755 1.00 0.00 O ATOM 358 CB CYS A 21 -2.303 1.691 1.659 1.00 0.00 C ATOM 359 SG CYS A 21 -3.849 2.634 1.657 1.00 0.00 S ATOM 0 H CYS A 21 0.298 1.759 1.419 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.034 1.480 -0.502 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.514 0.627 1.768 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.688 1.983 2.511 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.183 2.918 0.433 1.00 0.00 H new ATOM 364 N ARG A 22 -2.145 3.883 -0.976 1.00 0.00 N ATOM 365 CA ARG A 22 -2.127 5.334 -1.318 1.00 0.00 C ATOM 366 C ARG A 22 -3.353 6.024 -0.715 1.00 0.00 C ATOM 367 O ARG A 22 -4.472 5.588 -0.895 1.00 0.00 O ATOM 368 CB ARG A 22 -2.181 5.383 -2.845 1.00 0.00 C ATOM 369 CG ARG A 22 -1.103 4.465 -3.423 1.00 0.00 C ATOM 370 CD ARG A 22 0.264 5.140 -3.295 1.00 0.00 C ATOM 371 NE ARG A 22 0.565 5.657 -4.659 1.00 0.00 N ATOM 372 CZ ARG A 22 1.496 6.556 -4.824 1.00 0.00 C ATOM 373 NH1 ARG A 22 1.656 7.500 -3.936 1.00 0.00 N ATOM 374 NH2 ARG A 22 2.265 6.513 -5.877 1.00 0.00 N ATOM 0 H ARG A 22 -2.705 3.298 -1.596 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.246 5.843 -0.928 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.165 5.071 -3.195 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.028 6.405 -3.192 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.101 3.512 -2.895 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.317 4.249 -4.470 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.239 5.947 -2.563 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.024 4.433 -2.964 1.00 0.00 H new ATOM 0 HE ARG A 22 0.044 5.308 -5.463 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.053 7.534 -3.114 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.384 8.203 -4.065 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.138 5.777 -6.571 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.993 7.216 -6.006 1.00 0.00 H new ATOM 388 N PHE A 23 -3.153 7.094 0.003 1.00 0.00 N ATOM 389 CA PHE A 23 -4.311 7.804 0.619 1.00 0.00 C ATOM 390 C PHE A 23 -4.416 9.226 0.066 1.00 0.00 C ATOM 391 O PHE A 23 -3.602 10.079 0.361 1.00 0.00 O ATOM 392 CB PHE A 23 -4.002 7.832 2.116 1.00 0.00 C ATOM 393 CG PHE A 23 -5.291 7.939 2.895 1.00 0.00 C ATOM 394 CD1 PHE A 23 -6.172 8.998 2.648 1.00 0.00 C ATOM 395 CD2 PHE A 23 -5.605 6.979 3.865 1.00 0.00 C ATOM 396 CE1 PHE A 23 -7.367 9.099 3.370 1.00 0.00 C ATOM 397 CE2 PHE A 23 -6.800 7.080 4.587 1.00 0.00 C ATOM 398 CZ PHE A 23 -7.681 8.139 4.340 1.00 0.00 C ATOM 0 H PHE A 23 -2.240 7.508 0.190 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.260 7.312 0.406 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.465 6.928 2.404 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.353 8.676 2.348 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.930 9.738 1.900 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.926 6.161 4.056 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.046 9.917 3.179 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.042 6.340 5.335 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.603 8.216 4.897 1.00 0.00 H new ATOM 408 N VAL A 24 -5.417 9.493 -0.730 1.00 0.00 N ATOM 409 CA VAL A 24 -5.569 10.865 -1.293 1.00 0.00 C ATOM 410 C VAL A 24 -6.338 11.755 -0.312 1.00 0.00 C ATOM 411 O VAL A 24 -7.444 11.441 0.089 1.00 0.00 O ATOM 412 CB VAL A 24 -6.362 10.680 -2.587 1.00 0.00 C ATOM 413 CG1 VAL A 24 -6.345 11.984 -3.386 1.00 0.00 C ATOM 414 CG2 VAL A 24 -5.725 9.566 -3.418 1.00 0.00 C ATOM 0 H VAL A 24 -6.133 8.824 -1.013 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.608 11.346 -1.473 1.00 0.00 H new ATOM 0 HB VAL A 24 -7.392 10.414 -2.348 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -6.910 11.853 -4.309 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -6.797 12.780 -2.794 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.316 12.250 -3.626 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -6.289 9.433 -4.341 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.696 9.834 -3.657 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.735 8.636 -2.849 1.00 0.00 H new ATOM 424 N VAL A 25 -5.754 12.859 0.079 1.00 0.00 N ATOM 425 CA VAL A 25 -6.438 13.775 1.039 1.00 0.00 C ATOM 426 C VAL A 25 -7.484 14.626 0.314 1.00 0.00 C ATOM 427 O VAL A 25 -8.659 14.560 0.614 1.00 0.00 O ATOM 428 CB VAL A 25 -5.326 14.660 1.604 1.00 0.00 C ATOM 429 CG1 VAL A 25 -5.871 15.479 2.776 1.00 0.00 C ATOM 430 CG2 VAL A 25 -4.174 13.779 2.092 1.00 0.00 C ATOM 0 H VAL A 25 -4.830 13.166 -0.227 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.964 13.229 1.822 1.00 0.00 H new ATOM 0 HB VAL A 25 -4.967 15.333 0.826 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.079 16.110 3.179 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.693 16.106 2.431 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.230 14.806 3.555 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.380 14.408 2.495 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -4.535 13.107 2.870 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.785 13.194 1.259 1.00 0.00 H new ATOM 440 N ALA A 26 -7.066 15.425 -0.637 1.00 0.00 N ATOM 441 CA ALA A 26 -8.044 16.276 -1.380 1.00 0.00 C ATOM 442 C ALA A 26 -9.310 15.469 -1.665 1.00 0.00 C ATOM 443 O ALA A 26 -10.412 15.892 -1.378 1.00 0.00 O ATOM 444 CB ALA A 26 -7.336 16.647 -2.685 1.00 0.00 C ATOM 0 H ALA A 26 -6.094 15.524 -0.929 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.343 17.161 -0.819 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -7.992 17.274 -3.289 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.419 17.192 -2.459 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.092 15.740 -3.237 1.00 0.00 H new ATOM 450 N GLU A 27 -9.150 14.296 -2.206 1.00 0.00 N ATOM 451 CA GLU A 27 -10.325 13.431 -2.492 1.00 0.00 C ATOM 452 C GLU A 27 -10.237 12.172 -1.629 1.00 0.00 C ATOM 453 O GLU A 27 -9.549 11.231 -1.967 1.00 0.00 O ATOM 454 CB GLU A 27 -10.213 13.079 -3.976 1.00 0.00 C ATOM 455 CG GLU A 27 -11.485 12.358 -4.426 1.00 0.00 C ATOM 456 CD GLU A 27 -12.600 13.380 -4.650 1.00 0.00 C ATOM 457 OE1 GLU A 27 -12.292 14.559 -4.710 1.00 0.00 O ATOM 458 OE2 GLU A 27 -13.742 12.967 -4.756 1.00 0.00 O ATOM 0 H GLU A 27 -8.248 13.896 -2.464 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.275 13.918 -2.272 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -10.067 13.984 -4.566 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.343 12.445 -4.146 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.295 11.804 -5.345 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -11.789 11.631 -3.673 1.00 0.00 H new ATOM 465 N GLN A 28 -10.911 12.163 -0.507 1.00 0.00 N ATOM 466 CA GLN A 28 -10.859 10.976 0.401 1.00 0.00 C ATOM 467 C GLN A 28 -10.796 9.676 -0.404 1.00 0.00 C ATOM 468 O GLN A 28 -11.807 9.116 -0.779 1.00 0.00 O ATOM 469 CB GLN A 28 -12.156 11.040 1.210 1.00 0.00 C ATOM 470 CG GLN A 28 -11.829 11.348 2.673 1.00 0.00 C ATOM 471 CD GLN A 28 -10.976 10.220 3.255 1.00 0.00 C ATOM 472 OE1 GLN A 28 -11.338 8.981 3.066 1.00 0.00 O flip ATOM 473 NE2 GLN A 28 -9.970 10.467 3.889 1.00 0.00 N flip ATOM 0 H GLN A 28 -11.498 12.930 -0.179 1.00 0.00 H new ATOM 0 HA GLN A 28 -9.974 10.991 1.037 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -12.813 11.809 0.803 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -12.690 10.093 1.137 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -11.296 12.296 2.745 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -12.749 11.455 3.247 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -9.686 11.435 4.038 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -9.409 9.706 4.273 1.00 0.00 H new ATOM 482 N THR A 29 -9.613 9.192 -0.673 1.00 0.00 N ATOM 483 CA THR A 29 -9.489 7.929 -1.456 1.00 0.00 C ATOM 484 C THR A 29 -8.397 7.034 -0.863 1.00 0.00 C ATOM 485 O THR A 29 -7.294 6.982 -1.372 1.00 0.00 O ATOM 486 CB THR A 29 -9.110 8.372 -2.869 1.00 0.00 C ATOM 487 OG1 THR A 29 -10.027 9.359 -3.317 1.00 0.00 O ATOM 488 CG2 THR A 29 -9.151 7.168 -3.811 1.00 0.00 C ATOM 0 H THR A 29 -8.730 9.615 -0.386 1.00 0.00 H new ATOM 0 HA THR A 29 -10.412 7.349 -1.443 1.00 0.00 H new ATOM 0 HB THR A 29 -8.103 8.790 -2.861 1.00 0.00 H new ATOM 0 HG1 THR A 29 -9.708 10.247 -3.052 1.00 0.00 H new ATOM 0 HG21 THR A 29 -8.881 7.485 -4.818 1.00 0.00 H new ATOM 0 HG22 THR A 29 -8.445 6.412 -3.467 1.00 0.00 H new ATOM 0 HG23 THR A 29 -10.157 6.748 -3.821 1.00 0.00 H new ATOM 496 N PRO A 30 -8.747 6.357 0.196 1.00 0.00 N ATOM 497 CA PRO A 30 -7.792 5.445 0.867 1.00 0.00 C ATOM 498 C PRO A 30 -7.686 4.127 0.093 1.00 0.00 C ATOM 499 O PRO A 30 -8.297 3.139 0.447 1.00 0.00 O ATOM 500 CB PRO A 30 -8.421 5.216 2.236 1.00 0.00 C ATOM 501 CG PRO A 30 -9.887 5.455 2.044 1.00 0.00 C ATOM 502 CD PRO A 30 -10.052 6.380 0.863 1.00 0.00 C ATOM 0 HA PRO A 30 -6.781 5.849 0.928 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.231 4.203 2.591 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.006 5.897 2.978 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.408 4.514 1.868 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.323 5.898 2.940 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -10.844 6.037 0.198 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.317 7.388 1.182 1.00 0.00 H new ATOM 510 N SER A 31 -6.918 4.103 -0.962 1.00 0.00 N ATOM 511 CA SER A 31 -6.781 2.847 -1.753 1.00 0.00 C ATOM 512 C SER A 31 -5.616 2.011 -1.217 1.00 0.00 C ATOM 513 O SER A 31 -4.534 2.513 -0.992 1.00 0.00 O ATOM 514 CB SER A 31 -6.500 3.307 -3.182 1.00 0.00 C ATOM 515 OG SER A 31 -5.317 4.096 -3.198 1.00 0.00 O ATOM 0 H SER A 31 -6.380 4.897 -1.310 1.00 0.00 H new ATOM 0 HA SER A 31 -7.672 2.222 -1.696 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.384 2.444 -3.838 1.00 0.00 H new ATOM 0 HB3 SER A 31 -7.342 3.886 -3.562 1.00 0.00 H new ATOM 0 HG SER A 31 -4.786 3.905 -2.397 1.00 0.00 H new ATOM 521 N CYS A 32 -5.827 0.741 -1.009 1.00 0.00 N ATOM 522 CA CYS A 32 -4.728 -0.120 -0.487 1.00 0.00 C ATOM 523 C CYS A 32 -4.193 -1.029 -1.597 1.00 0.00 C ATOM 524 O CYS A 32 -4.940 -1.723 -2.260 1.00 0.00 O ATOM 525 CB CYS A 32 -5.367 -0.950 0.627 1.00 0.00 C ATOM 526 SG CYS A 32 -6.600 -2.067 -0.084 1.00 0.00 S ATOM 0 H CYS A 32 -6.712 0.262 -1.178 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.883 0.466 -0.124 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.603 -1.522 1.153 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.835 -0.294 1.361 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.310 -2.297 -1.330 1.00 0.00 H new ATOM 531 N VAL A 33 -2.906 -1.029 -1.803 1.00 0.00 N ATOM 532 CA VAL A 33 -2.318 -1.892 -2.869 1.00 0.00 C ATOM 533 C VAL A 33 -1.186 -2.746 -2.293 1.00 0.00 C ATOM 534 O VAL A 33 -0.228 -2.237 -1.743 1.00 0.00 O ATOM 535 CB VAL A 33 -1.779 -0.915 -3.914 1.00 0.00 C ATOM 536 CG1 VAL A 33 -1.240 -1.698 -5.114 1.00 0.00 C ATOM 537 CG2 VAL A 33 -2.905 0.012 -4.376 1.00 0.00 C ATOM 0 H VAL A 33 -2.234 -0.468 -1.279 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.048 -2.581 -3.294 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.977 -0.322 -3.476 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.856 -1.002 -5.860 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -0.437 -2.359 -4.786 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -2.043 -2.291 -5.552 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.520 0.708 -5.121 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -3.708 -0.581 -4.814 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.290 0.570 -3.523 1.00 0.00 H new ATOM 547 N CYS A 34 -1.287 -4.041 -2.413 1.00 0.00 N ATOM 548 CA CYS A 34 -0.218 -4.928 -1.870 1.00 0.00 C ATOM 549 C CYS A 34 0.864 -5.164 -2.928 1.00 0.00 C ATOM 550 O CYS A 34 0.634 -4.998 -4.110 1.00 0.00 O ATOM 551 CB CYS A 34 -0.924 -6.242 -1.529 1.00 0.00 C ATOM 552 SG CYS A 34 -2.449 -5.894 -0.617 1.00 0.00 S ATOM 0 H CYS A 34 -2.064 -4.524 -2.864 1.00 0.00 H new ATOM 0 HA CYS A 34 0.275 -4.491 -1.001 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.152 -6.792 -2.442 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.268 -6.875 -0.932 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.468 -6.593 0.479 1.00 0.00 H new ATOM 557 N ASP A 35 2.040 -5.550 -2.515 1.00 0.00 N ATOM 558 CA ASP A 35 3.130 -5.798 -3.503 1.00 0.00 C ATOM 559 C ASP A 35 2.649 -6.769 -4.585 1.00 0.00 C ATOM 560 O ASP A 35 2.259 -7.882 -4.302 1.00 0.00 O ATOM 561 CB ASP A 35 4.267 -6.421 -2.692 1.00 0.00 C ATOM 562 CG ASP A 35 5.113 -5.313 -2.062 1.00 0.00 C ATOM 563 OD1 ASP A 35 5.661 -4.517 -2.806 1.00 0.00 O ATOM 564 OD2 ASP A 35 5.198 -5.280 -0.846 1.00 0.00 O ATOM 0 H ASP A 35 2.294 -5.704 -1.539 1.00 0.00 H new ATOM 0 HA ASP A 35 3.444 -4.885 -4.010 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.861 -7.069 -1.915 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.887 -7.045 -3.336 1.00 0.00 H new ATOM 569 N GLU A 36 2.672 -6.357 -5.822 1.00 0.00 N ATOM 570 CA GLU A 36 2.211 -7.261 -6.917 1.00 0.00 C ATOM 571 C GLU A 36 2.794 -8.664 -6.729 1.00 0.00 C ATOM 572 O GLU A 36 2.124 -9.658 -6.931 1.00 0.00 O ATOM 573 CB GLU A 36 2.740 -6.627 -8.203 1.00 0.00 C ATOM 574 CG GLU A 36 2.202 -7.399 -9.410 1.00 0.00 C ATOM 575 CD GLU A 36 3.162 -8.537 -9.758 1.00 0.00 C ATOM 576 OE1 GLU A 36 4.329 -8.426 -9.419 1.00 0.00 O ATOM 577 OE2 GLU A 36 2.714 -9.500 -10.359 1.00 0.00 O ATOM 0 H GLU A 36 2.989 -5.436 -6.123 1.00 0.00 H new ATOM 0 HA GLU A 36 1.127 -7.370 -6.932 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.433 -5.583 -8.259 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.830 -6.640 -8.206 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.213 -7.799 -9.188 1.00 0.00 H new ATOM 0 HG3 GLU A 36 2.091 -6.729 -10.263 1.00 0.00 H new ATOM 584 N GLY A 37 4.038 -8.755 -6.345 1.00 0.00 N ATOM 585 CA GLY A 37 4.661 -10.094 -6.147 1.00 0.00 C ATOM 586 C GLY A 37 4.455 -10.548 -4.701 1.00 0.00 C ATOM 587 O GLY A 37 5.367 -11.023 -4.054 1.00 0.00 O ATOM 0 H GLY A 37 4.650 -7.960 -6.160 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.218 -10.817 -6.832 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.726 -10.048 -6.376 1.00 0.00 H new ATOM 591 N TYR A 38 3.263 -10.408 -4.188 1.00 0.00 N ATOM 592 CA TYR A 38 3.004 -10.836 -2.783 1.00 0.00 C ATOM 593 C TYR A 38 1.882 -11.883 -2.744 1.00 0.00 C ATOM 594 O TYR A 38 1.214 -12.127 -3.730 1.00 0.00 O ATOM 595 CB TYR A 38 2.609 -9.546 -2.042 1.00 0.00 C ATOM 596 CG TYR A 38 1.102 -9.379 -2.010 1.00 0.00 C ATOM 597 CD1 TYR A 38 0.371 -9.340 -3.205 1.00 0.00 C ATOM 598 CD2 TYR A 38 0.441 -9.263 -0.782 1.00 0.00 C ATOM 599 CE1 TYR A 38 -1.019 -9.186 -3.170 1.00 0.00 C ATOM 600 CE2 TYR A 38 -0.950 -9.109 -0.748 1.00 0.00 C ATOM 601 CZ TYR A 38 -1.680 -9.070 -1.942 1.00 0.00 C ATOM 602 OH TYR A 38 -3.051 -8.918 -1.907 1.00 0.00 O ATOM 0 H TYR A 38 2.459 -10.017 -4.679 1.00 0.00 H new ATOM 0 HA TYR A 38 3.871 -11.308 -2.320 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.997 -9.573 -1.024 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.064 -8.686 -2.534 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.881 -9.429 -4.153 1.00 0.00 H new ATOM 0 HD2 TYR A 38 1.004 -9.292 0.139 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.582 -9.157 -4.091 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.460 -9.020 0.200 1.00 0.00 H new ATOM 0 HH TYR A 38 -3.273 -8.037 -1.539 1.00 0.00 H new ATOM 612 N ILE A 39 1.672 -12.499 -1.614 1.00 0.00 N ATOM 613 CA ILE A 39 0.596 -13.526 -1.511 1.00 0.00 C ATOM 614 C ILE A 39 0.025 -13.551 -0.091 1.00 0.00 C ATOM 615 O ILE A 39 0.641 -13.082 0.844 1.00 0.00 O ATOM 616 CB ILE A 39 1.284 -14.853 -1.836 1.00 0.00 C ATOM 617 CG1 ILE A 39 1.563 -14.926 -3.340 1.00 0.00 C ATOM 618 CG2 ILE A 39 0.375 -16.013 -1.430 1.00 0.00 C ATOM 619 CD1 ILE A 39 2.418 -16.157 -3.642 1.00 0.00 C ATOM 0 H ILE A 39 2.199 -12.336 -0.756 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.236 -13.323 -2.185 1.00 0.00 H new ATOM 0 HB ILE A 39 2.223 -14.919 -1.287 1.00 0.00 H new ATOM 0 HG12 ILE A 39 0.625 -14.978 -3.892 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.078 -14.023 -3.669 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.866 -16.958 -1.662 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.175 -15.961 -0.360 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.565 -15.948 -1.978 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.616 -16.209 -4.713 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.362 -16.086 -3.101 1.00 0.00 H new ATOM 0 HD13 ILE A 39 1.886 -17.055 -3.328 1.00 0.00 H new ATOM 631 N GLY A 40 -1.150 -14.095 0.077 1.00 0.00 N ATOM 632 CA GLY A 40 -1.758 -14.148 1.435 1.00 0.00 C ATOM 633 C GLY A 40 -2.936 -13.175 1.507 1.00 0.00 C ATOM 634 O GLY A 40 -3.209 -12.448 0.572 1.00 0.00 O ATOM 0 H GLY A 40 -1.714 -14.504 -0.668 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.096 -15.161 1.654 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -1.014 -13.890 2.188 1.00 0.00 H new ATOM 638 N ALA A 41 -3.638 -13.155 2.607 1.00 0.00 N ATOM 639 CA ALA A 41 -4.799 -12.228 2.733 1.00 0.00 C ATOM 640 C ALA A 41 -4.342 -10.877 3.287 1.00 0.00 C ATOM 641 O ALA A 41 -4.729 -9.833 2.801 1.00 0.00 O ATOM 642 CB ALA A 41 -5.749 -12.914 3.715 1.00 0.00 C ATOM 0 H ALA A 41 -3.458 -13.740 3.423 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.275 -12.032 1.772 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -6.632 -12.292 3.862 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.049 -13.882 3.314 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -5.244 -13.057 4.670 1.00 0.00 H new ATOM 648 N ARG A 42 -3.522 -10.886 4.303 1.00 0.00 N ATOM 649 CA ARG A 42 -3.044 -9.600 4.887 1.00 0.00 C ATOM 650 C ARG A 42 -1.634 -9.279 4.388 1.00 0.00 C ATOM 651 O ARG A 42 -0.880 -8.580 5.037 1.00 0.00 O ATOM 652 CB ARG A 42 -3.037 -9.830 6.398 1.00 0.00 C ATOM 653 CG ARG A 42 -3.877 -8.750 7.083 1.00 0.00 C ATOM 654 CD ARG A 42 -3.895 -8.998 8.593 1.00 0.00 C ATOM 655 NE ARG A 42 -4.985 -9.989 8.806 1.00 0.00 N ATOM 656 CZ ARG A 42 -6.231 -9.606 8.776 1.00 0.00 C ATOM 657 NH1 ARG A 42 -6.754 -9.005 9.811 1.00 0.00 N ATOM 658 NH2 ARG A 42 -6.955 -9.822 7.712 1.00 0.00 N ATOM 0 H ARG A 42 -3.163 -11.728 4.754 1.00 0.00 H new ATOM 0 HA ARG A 42 -3.678 -8.760 4.604 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.437 -10.817 6.628 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.015 -9.805 6.776 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -3.464 -7.764 6.871 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -4.894 -8.761 6.690 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -2.937 -9.384 8.941 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -4.086 -8.076 9.142 1.00 0.00 H new ATOM 0 HE ARG A 42 -4.757 -10.969 8.976 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -6.188 -8.835 10.642 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -7.729 -8.705 9.788 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -6.546 -10.291 6.903 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -7.930 -9.522 7.689 1.00 0.00 H new ATOM 672 N CYS A 43 -1.271 -9.781 3.239 1.00 0.00 N ATOM 673 CA CYS A 43 0.091 -9.502 2.697 1.00 0.00 C ATOM 674 C CYS A 43 1.158 -10.098 3.621 1.00 0.00 C ATOM 675 O CYS A 43 2.090 -9.428 4.020 1.00 0.00 O ATOM 676 CB CYS A 43 0.208 -7.974 2.661 1.00 0.00 C ATOM 677 SG CYS A 43 -1.309 -7.257 1.981 1.00 0.00 S ATOM 0 H CYS A 43 -1.858 -10.373 2.651 1.00 0.00 H new ATOM 0 HA CYS A 43 0.237 -9.942 1.711 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.384 -7.590 3.666 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.064 -7.680 2.053 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.033 -6.620 0.882 1.00 0.00 H new ATOM 682 N GLU A 44 1.028 -11.350 3.965 1.00 0.00 N ATOM 683 CA GLU A 44 2.035 -11.982 4.868 1.00 0.00 C ATOM 684 C GLU A 44 2.979 -12.889 4.072 1.00 0.00 C ATOM 685 O GLU A 44 4.148 -13.003 4.382 1.00 0.00 O ATOM 686 CB GLU A 44 1.212 -12.806 5.859 1.00 0.00 C ATOM 687 CG GLU A 44 1.795 -12.646 7.264 1.00 0.00 C ATOM 688 CD GLU A 44 0.952 -11.644 8.055 1.00 0.00 C ATOM 689 OE1 GLU A 44 -0.175 -11.404 7.657 1.00 0.00 O ATOM 690 OE2 GLU A 44 1.450 -11.132 9.044 1.00 0.00 O ATOM 0 H GLU A 44 0.271 -11.962 3.662 1.00 0.00 H new ATOM 0 HA GLU A 44 2.660 -11.241 5.367 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.173 -12.478 5.846 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.219 -13.857 5.568 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.810 -13.609 7.775 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.827 -12.301 7.204 1.00 0.00 H new ATOM 697 N ARG A 45 2.484 -13.538 3.055 1.00 0.00 N ATOM 698 CA ARG A 45 3.360 -14.439 2.250 1.00 0.00 C ATOM 699 C ARG A 45 4.000 -13.670 1.092 1.00 0.00 C ATOM 700 O ARG A 45 3.578 -12.585 0.744 1.00 0.00 O ATOM 701 CB ARG A 45 2.426 -15.529 1.722 1.00 0.00 C ATOM 702 CG ARG A 45 1.760 -16.244 2.899 1.00 0.00 C ATOM 703 CD ARG A 45 2.244 -17.695 2.958 1.00 0.00 C ATOM 704 NE ARG A 45 2.990 -17.799 4.242 1.00 0.00 N ATOM 705 CZ ARG A 45 3.057 -18.943 4.868 1.00 0.00 C ATOM 706 NH1 ARG A 45 2.979 -20.059 4.197 1.00 0.00 N ATOM 707 NH2 ARG A 45 3.204 -18.970 6.164 1.00 0.00 N ATOM 0 H ARG A 45 1.513 -13.485 2.746 1.00 0.00 H new ATOM 0 HA ARG A 45 4.178 -14.852 2.840 1.00 0.00 H new ATOM 0 HB2 ARG A 45 1.668 -15.090 1.073 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.987 -16.243 1.119 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.999 -15.732 3.831 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.676 -16.216 2.789 1.00 0.00 H new ATOM 0 HD2 ARG A 45 1.407 -18.392 2.930 1.00 0.00 H new ATOM 0 HD3 ARG A 45 2.885 -17.932 2.109 1.00 0.00 H new ATOM 0 HE ARG A 45 3.449 -16.976 4.633 1.00 0.00 H new ATOM 0 HH11 ARG A 45 2.866 -20.038 3.184 1.00 0.00 H new ATOM 0 HH12 ARG A 45 3.031 -20.953 4.686 1.00 0.00 H new ATOM 0 HH21 ARG A 45 3.267 -18.097 6.688 1.00 0.00 H new ATOM 0 HH22 ARG A 45 3.256 -19.864 6.653 1.00 0.00 H new ATOM 721 N VAL A 46 5.018 -14.226 0.492 1.00 0.00 N ATOM 722 CA VAL A 46 5.688 -13.530 -0.645 1.00 0.00 C ATOM 723 C VAL A 46 5.550 -14.361 -1.923 1.00 0.00 C ATOM 724 O VAL A 46 5.267 -15.542 -1.879 1.00 0.00 O ATOM 725 CB VAL A 46 7.155 -13.418 -0.233 1.00 0.00 C ATOM 726 CG1 VAL A 46 7.790 -14.810 -0.226 1.00 0.00 C ATOM 727 CG2 VAL A 46 7.898 -12.525 -1.230 1.00 0.00 C ATOM 0 H VAL A 46 5.415 -15.132 0.740 1.00 0.00 H new ATOM 0 HA VAL A 46 5.249 -12.554 -0.850 1.00 0.00 H new ATOM 0 HB VAL A 46 7.220 -12.983 0.764 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.837 -14.731 0.068 1.00 0.00 H new ATOM 0 HG12 VAL A 46 7.261 -15.448 0.483 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.725 -15.245 -1.224 1.00 0.00 H new ATOM 0 HG21 VAL A 46 8.945 -12.445 -0.937 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.833 -12.960 -2.227 1.00 0.00 H new ATOM 0 HG23 VAL A 46 7.446 -11.533 -1.237 1.00 0.00 H new