USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 364 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 44 ASN : amide:sc= -0.255 K(o=-0.25,f=-2.7!) USER MOD Set 1.2: A 47 THR OG1 : rot 180:sc= 0.00778 USER MOD Set 2.1: A 15 LYS NZ :NH3+ 174:sc= 0.331 (180deg=-0.0859) USER MOD Set 2.2: A 20 GLN : amide:sc= 0.684 K(o=1,f=-4.4!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -0.113 X(o=-0.11,f=-0.14) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 THR OG1 : rot -67:sc= 0.17 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 0.909 K(o=0.91,f=-0.47) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.0365 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.893 X(o=-0.89,f=-0.89) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 97 N CYS A 7 -11.388 -12.328 0.464 1.00 0.00 N ATOM 98 CA CYS A 7 -11.950 -11.166 1.138 1.00 0.00 C ATOM 99 C CYS A 7 -12.539 -10.219 0.090 1.00 0.00 C ATOM 100 O CYS A 7 -12.657 -10.575 -1.082 1.00 0.00 O ATOM 101 CB CYS A 7 -10.848 -10.467 1.946 1.00 0.00 C ATOM 102 SG CYS A 7 -9.890 -11.521 3.066 1.00 0.00 S ATOM 0 HA CYS A 7 -12.742 -11.470 1.822 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -10.159 -9.993 1.247 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -11.306 -9.670 2.532 1.00 0.00 H new ATOM 107 N GLY A 8 -12.898 -9.005 0.520 1.00 0.00 N ATOM 108 CA GLY A 8 -13.415 -7.949 -0.333 1.00 0.00 C ATOM 109 C GLY A 8 -12.857 -6.596 0.111 1.00 0.00 C ATOM 110 O GLY A 8 -11.906 -6.555 0.892 1.00 0.00 O ATOM 0 H GLY A 8 -12.832 -8.730 1.500 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -13.141 -8.142 -1.370 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -14.504 -7.935 -0.288 1.00 0.00 H new ATOM 114 N PRO A 9 -13.439 -5.491 -0.381 1.00 0.00 N ATOM 115 CA PRO A 9 -13.025 -4.134 -0.060 1.00 0.00 C ATOM 116 C PRO A 9 -13.003 -3.873 1.446 1.00 0.00 C ATOM 117 O PRO A 9 -13.983 -4.152 2.135 1.00 0.00 O ATOM 118 CB PRO A 9 -14.046 -3.221 -0.748 1.00 0.00 C ATOM 119 CG PRO A 9 -14.551 -4.065 -1.917 1.00 0.00 C ATOM 120 CD PRO A 9 -14.530 -5.478 -1.341 1.00 0.00 C ATOM 0 HA PRO A 9 -12.006 -3.953 -0.403 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -14.856 -2.945 -0.073 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -13.587 -2.294 -1.091 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -15.553 -3.769 -2.228 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -13.906 -3.974 -2.791 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -15.478 -5.720 -0.861 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -14.372 -6.219 -2.125 1.00 0.00 H new ATOM 128 N CYS A 10 -11.898 -3.312 1.947 1.00 0.00 N ATOM 129 CA CYS A 10 -11.798 -2.862 3.332 1.00 0.00 C ATOM 130 C CYS A 10 -12.721 -1.663 3.570 1.00 0.00 C ATOM 131 O CYS A 10 -13.200 -1.461 4.683 1.00 0.00 O ATOM 132 CB CYS A 10 -10.349 -2.512 3.686 1.00 0.00 C ATOM 133 SG CYS A 10 -9.150 -3.846 3.418 1.00 0.00 S ATOM 0 H CYS A 10 -11.050 -3.159 1.401 1.00 0.00 H new ATOM 0 HA CYS A 10 -12.116 -3.676 3.983 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -10.046 -1.647 3.096 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -10.309 -2.213 4.733 1.00 0.00 H new ATOM 138 N SER A 11 -12.985 -0.881 2.514 1.00 0.00 N ATOM 139 CA SER A 11 -13.968 0.191 2.514 1.00 0.00 C ATOM 140 C SER A 11 -15.409 -0.343 2.543 1.00 0.00 C ATOM 141 O SER A 11 -16.330 0.448 2.728 1.00 0.00 O ATOM 142 CB SER A 11 -13.735 1.071 1.281 1.00 0.00 C ATOM 143 OG SER A 11 -13.905 0.316 0.097 1.00 0.00 O ATOM 0 H SER A 11 -12.506 -0.985 1.620 1.00 0.00 H new ATOM 0 HA SER A 11 -13.841 0.781 3.422 1.00 0.00 H new ATOM 0 HB2 SER A 11 -14.431 1.910 1.288 1.00 0.00 H new ATOM 0 HB3 SER A 11 -12.730 1.491 1.311 1.00 0.00 H new ATOM 0 HG SER A 11 -13.755 0.891 -0.682 1.00 0.00 H new ATOM 149 N GLU A 12 -15.607 -1.658 2.350 1.00 0.00 N ATOM 150 CA GLU A 12 -16.878 -2.373 2.386 1.00 0.00 C ATOM 151 C GLU A 12 -17.716 -2.213 1.114 1.00 0.00 C ATOM 152 O GLU A 12 -18.422 -3.149 0.742 1.00 0.00 O ATOM 153 CB GLU A 12 -17.691 -2.069 3.655 1.00 0.00 C ATOM 154 CG GLU A 12 -16.889 -2.251 4.952 1.00 0.00 C ATOM 155 CD GLU A 12 -16.304 -3.656 5.074 1.00 0.00 C ATOM 156 OE1 GLU A 12 -17.113 -4.594 5.246 1.00 0.00 O ATOM 157 OE2 GLU A 12 -15.062 -3.771 4.993 1.00 0.00 O ATOM 0 H GLU A 12 -14.827 -2.284 2.152 1.00 0.00 H new ATOM 0 HA GLU A 12 -16.606 -3.428 2.426 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -18.059 -1.044 3.605 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -18.565 -2.720 3.682 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -16.082 -1.519 4.984 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -17.534 -2.052 5.808 1.00 0.00 H new ATOM 164 N ARG A 13 -17.651 -1.056 0.442 1.00 0.00 N ATOM 165 CA ARG A 13 -18.468 -0.775 -0.731 1.00 0.00 C ATOM 166 C ARG A 13 -17.712 -1.253 -1.967 1.00 0.00 C ATOM 167 O ARG A 13 -17.963 -2.345 -2.471 1.00 0.00 O ATOM 168 CB ARG A 13 -18.759 0.729 -0.849 1.00 0.00 C ATOM 169 CG ARG A 13 -19.712 1.288 0.220 1.00 0.00 C ATOM 170 CD ARG A 13 -19.059 1.399 1.600 1.00 0.00 C ATOM 171 NE ARG A 13 -19.872 2.188 2.529 1.00 0.00 N ATOM 172 CZ ARG A 13 -19.517 2.456 3.797 1.00 0.00 C ATOM 173 NH1 ARG A 13 -18.359 1.998 4.296 1.00 0.00 N ATOM 174 NH2 ARG A 13 -20.328 3.188 4.571 1.00 0.00 N ATOM 0 H ARG A 13 -17.028 -0.292 0.702 1.00 0.00 H new ATOM 0 HA ARG A 13 -19.422 -1.295 -0.641 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -17.816 1.272 -0.794 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -19.184 0.926 -1.833 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -20.062 2.272 -0.091 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -20.589 0.645 0.289 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -18.906 0.401 2.010 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -18.075 1.857 1.500 1.00 0.00 H new ATOM 0 HE ARG A 13 -20.762 2.556 2.193 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -17.737 1.440 3.711 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -18.101 2.208 5.260 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -21.210 3.539 4.197 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -20.064 3.395 5.534 1.00 0.00 H new ATOM 188 N ARG A 14 -16.783 -0.421 -2.444 1.00 0.00 N ATOM 189 CA ARG A 14 -15.936 -0.732 -3.582 1.00 0.00 C ATOM 190 C ARG A 14 -14.784 0.265 -3.604 1.00 0.00 C ATOM 191 O ARG A 14 -14.945 1.400 -4.051 1.00 0.00 O ATOM 192 CB ARG A 14 -16.760 -0.715 -4.876 1.00 0.00 C ATOM 193 CG ARG A 14 -15.931 -1.039 -6.129 1.00 0.00 C ATOM 194 CD ARG A 14 -15.232 -2.402 -6.042 1.00 0.00 C ATOM 195 NE ARG A 14 -14.779 -2.862 -7.362 1.00 0.00 N ATOM 196 CZ ARG A 14 -13.675 -2.454 -8.010 1.00 0.00 C ATOM 197 NH1 ARG A 14 -12.848 -1.543 -7.481 1.00 0.00 N ATOM 198 NH2 ARG A 14 -13.394 -2.971 -9.214 1.00 0.00 N ATOM 0 H ARG A 14 -16.601 0.498 -2.040 1.00 0.00 H new ATOM 0 HA ARG A 14 -15.520 -1.736 -3.497 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -17.573 -1.436 -4.790 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -17.217 0.268 -4.995 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -16.581 -1.024 -7.003 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -15.182 -0.260 -6.275 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -14.378 -2.332 -5.368 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -15.916 -3.136 -5.615 1.00 0.00 H new ATOM 0 HE ARG A 14 -15.358 -3.558 -7.831 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -13.050 -1.142 -6.565 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -12.016 -1.250 -7.994 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -14.015 -3.666 -9.628 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -12.559 -2.670 -9.716 1.00 0.00 H new ATOM 212 N LYS A 15 -13.624 -0.168 -3.105 1.00 0.00 N ATOM 213 CA LYS A 15 -12.420 0.643 -3.055 1.00 0.00 C ATOM 214 C LYS A 15 -11.916 0.979 -4.460 1.00 0.00 C ATOM 215 O LYS A 15 -12.234 0.282 -5.422 1.00 0.00 O ATOM 216 CB LYS A 15 -11.339 -0.056 -2.216 1.00 0.00 C ATOM 217 CG LYS A 15 -10.498 -1.117 -2.951 1.00 0.00 C ATOM 218 CD LYS A 15 -11.313 -2.320 -3.444 1.00 0.00 C ATOM 219 CE LYS A 15 -10.458 -3.304 -4.248 1.00 0.00 C ATOM 220 NZ LYS A 15 -9.373 -3.883 -3.441 1.00 0.00 N ATOM 0 H LYS A 15 -13.500 -1.105 -2.721 1.00 0.00 H new ATOM 0 HA LYS A 15 -12.663 1.589 -2.570 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -10.665 0.704 -1.821 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -11.820 -0.530 -1.361 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.005 -0.650 -3.804 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -9.712 -1.471 -2.283 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -11.751 -2.835 -2.589 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -12.139 -1.969 -4.062 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.091 -4.104 -4.631 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.033 -2.793 -5.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.884 -4.617 -3.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.697 -3.136 -3.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.770 -4.306 -2.578 1.00 0.00 H new ATOM 234 N HIS A 16 -11.115 2.043 -4.561 1.00 0.00 N ATOM 235 CA HIS A 16 -10.472 2.477 -5.795 1.00 0.00 C ATOM 236 C HIS A 16 -9.105 3.073 -5.459 1.00 0.00 C ATOM 237 O HIS A 16 -8.094 2.678 -6.036 1.00 0.00 O ATOM 238 CB HIS A 16 -11.359 3.492 -6.528 1.00 0.00 C ATOM 239 CG HIS A 16 -12.681 2.926 -6.983 1.00 0.00 C ATOM 240 ND1 HIS A 16 -12.775 1.923 -7.936 1.00 0.00 N ATOM 241 CD2 HIS A 16 -13.976 3.188 -6.605 1.00 0.00 C ATOM 242 CE1 HIS A 16 -14.079 1.632 -8.082 1.00 0.00 C ATOM 243 NE2 HIS A 16 -14.866 2.375 -7.301 1.00 0.00 N ATOM 0 H HIS A 16 -10.893 2.639 -3.764 1.00 0.00 H new ATOM 0 HA HIS A 16 -10.331 1.625 -6.460 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -11.545 4.341 -5.870 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -10.819 3.873 -7.395 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -14.264 3.924 -5.869 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -14.451 0.877 -8.759 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -15.883 2.352 -7.231 1.00 0.00 H new ATOM 251 N LEU A 17 -9.083 4.018 -4.511 1.00 0.00 N ATOM 252 CA LEU A 17 -7.874 4.660 -4.014 1.00 0.00 C ATOM 253 C LEU A 17 -6.987 3.658 -3.262 1.00 0.00 C ATOM 254 O LEU A 17 -5.769 3.833 -3.212 1.00 0.00 O ATOM 255 CB LEU A 17 -8.252 5.830 -3.088 1.00 0.00 C ATOM 256 CG LEU A 17 -8.859 7.075 -3.766 1.00 0.00 C ATOM 257 CD1 LEU A 17 -7.859 7.768 -4.699 1.00 0.00 C ATOM 258 CD2 LEU A 17 -10.173 6.816 -4.509 1.00 0.00 C ATOM 0 H LEU A 17 -9.931 4.362 -4.061 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.309 5.039 -4.866 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -8.963 5.463 -2.348 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.358 6.138 -2.546 1.00 0.00 H new ATOM 0 HG LEU A 17 -9.097 7.740 -2.936 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.330 8.639 -5.154 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.987 8.084 -4.127 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.549 7.074 -5.480 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.528 7.745 -4.955 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -10.008 6.077 -5.293 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.919 6.441 -3.809 1.00 0.00 H new ATOM 270 N PHE A 18 -7.594 2.615 -2.680 1.00 0.00 N ATOM 271 CA PHE A 18 -6.897 1.578 -1.938 1.00 0.00 C ATOM 272 C PHE A 18 -6.495 0.451 -2.886 1.00 0.00 C ATOM 273 O PHE A 18 -7.303 0.018 -3.707 1.00 0.00 O ATOM 274 CB PHE A 18 -7.776 0.990 -0.826 1.00 0.00 C ATOM 275 CG PHE A 18 -8.366 1.954 0.192 1.00 0.00 C ATOM 276 CD1 PHE A 18 -9.432 2.804 -0.168 1.00 0.00 C ATOM 277 CD2 PHE A 18 -7.998 1.849 1.548 1.00 0.00 C ATOM 278 CE1 PHE A 18 -10.082 3.581 0.805 1.00 0.00 C ATOM 279 CE2 PHE A 18 -8.655 2.621 2.523 1.00 0.00 C ATOM 280 CZ PHE A 18 -9.695 3.490 2.152 1.00 0.00 C ATOM 0 H PHE A 18 -8.603 2.474 -2.718 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.017 2.033 -1.484 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -8.600 0.454 -1.298 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -7.184 0.252 -0.285 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -9.751 2.858 -1.198 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -7.208 1.173 1.840 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -10.880 4.249 0.517 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -8.359 2.546 3.559 1.00 0.00 H new ATOM 0 HZ PHE A 18 -10.195 4.086 2.901 1.00 0.00 H new ATOM 290 N VAL A 19 -5.258 -0.030 -2.741 1.00 0.00 N ATOM 291 CA VAL A 19 -4.765 -1.241 -3.378 1.00 0.00 C ATOM 292 C VAL A 19 -4.695 -2.315 -2.292 1.00 0.00 C ATOM 293 O VAL A 19 -4.224 -2.041 -1.188 1.00 0.00 O ATOM 294 CB VAL A 19 -3.418 -0.996 -4.085 1.00 0.00 C ATOM 295 CG1 VAL A 19 -3.629 -0.089 -5.305 1.00 0.00 C ATOM 296 CG2 VAL A 19 -2.338 -0.381 -3.184 1.00 0.00 C ATOM 0 H VAL A 19 -4.557 0.429 -2.160 1.00 0.00 H new ATOM 0 HA VAL A 19 -5.434 -1.574 -4.172 1.00 0.00 H new ATOM 0 HB VAL A 19 -3.054 -1.980 -4.381 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -2.674 0.081 -5.801 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.319 -0.568 -6.000 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -4.045 0.865 -4.981 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.422 -0.241 -3.758 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -2.682 0.583 -2.809 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.142 -1.048 -2.344 1.00 0.00 H new ATOM 306 N GLN A 20 -5.201 -3.518 -2.597 1.00 0.00 N ATOM 307 CA GLN A 20 -5.380 -4.598 -1.635 1.00 0.00 C ATOM 308 C GLN A 20 -4.533 -5.805 -2.028 1.00 0.00 C ATOM 309 O GLN A 20 -4.439 -6.141 -3.208 1.00 0.00 O ATOM 310 CB GLN A 20 -6.872 -4.941 -1.539 1.00 0.00 C ATOM 311 CG GLN A 20 -7.203 -5.961 -0.437 1.00 0.00 C ATOM 312 CD GLN A 20 -8.711 -6.203 -0.317 1.00 0.00 C ATOM 313 OE1 GLN A 20 -9.516 -5.449 -0.861 1.00 0.00 O ATOM 314 NE2 GLN A 20 -9.108 -7.256 0.399 1.00 0.00 N ATOM 0 H GLN A 20 -5.501 -3.766 -3.540 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.040 -4.283 -0.649 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.435 -4.026 -1.355 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -7.208 -5.335 -2.498 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.700 -6.904 -0.652 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.816 -5.603 0.517 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.417 -7.864 0.839 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -10.103 -7.454 0.507 1.00 0.00 H new ATOM 323 N ASP A 21 -3.926 -6.453 -1.027 1.00 0.00 N ATOM 324 CA ASP A 21 -3.146 -7.670 -1.193 1.00 0.00 C ATOM 325 C ASP A 21 -4.087 -8.878 -1.092 1.00 0.00 C ATOM 326 O ASP A 21 -4.806 -8.983 -0.102 1.00 0.00 O ATOM 327 CB ASP A 21 -2.072 -7.719 -0.101 1.00 0.00 C ATOM 328 CG ASP A 21 -1.193 -8.957 -0.244 1.00 0.00 C ATOM 329 OD1 ASP A 21 -1.614 -10.014 0.273 1.00 0.00 O ATOM 330 OD2 ASP A 21 -0.121 -8.828 -0.873 1.00 0.00 O ATOM 0 H ASP A 21 -3.969 -6.133 -0.060 1.00 0.00 H new ATOM 0 HA ASP A 21 -2.657 -7.689 -2.167 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -1.454 -6.823 -0.156 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -2.547 -7.719 0.880 1.00 0.00 H new ATOM 335 N PRO A 22 -4.111 -9.795 -2.074 1.00 0.00 N ATOM 336 CA PRO A 22 -5.063 -10.899 -2.109 1.00 0.00 C ATOM 337 C PRO A 22 -4.751 -12.018 -1.109 1.00 0.00 C ATOM 338 O PRO A 22 -5.621 -12.847 -0.856 1.00 0.00 O ATOM 339 CB PRO A 22 -5.024 -11.415 -3.550 1.00 0.00 C ATOM 340 CG PRO A 22 -3.589 -11.119 -3.979 1.00 0.00 C ATOM 341 CD PRO A 22 -3.281 -9.801 -3.268 1.00 0.00 C ATOM 0 HA PRO A 22 -6.052 -10.551 -1.812 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -5.250 -12.480 -3.604 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.749 -10.902 -4.183 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.905 -11.911 -3.674 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -3.503 -11.023 -5.061 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.224 -9.733 -3.010 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.509 -8.948 -3.908 1.00 0.00 H new ATOM 349 N GLN A 23 -3.540 -12.059 -0.538 1.00 0.00 N ATOM 350 CA GLN A 23 -3.131 -13.119 0.375 1.00 0.00 C ATOM 351 C GLN A 23 -3.492 -12.748 1.814 1.00 0.00 C ATOM 352 O GLN A 23 -4.074 -13.562 2.529 1.00 0.00 O ATOM 353 CB GLN A 23 -1.627 -13.391 0.239 1.00 0.00 C ATOM 354 CG GLN A 23 -1.261 -13.842 -1.181 1.00 0.00 C ATOM 355 CD GLN A 23 0.234 -14.119 -1.315 1.00 0.00 C ATOM 356 OE1 GLN A 23 0.945 -13.388 -1.999 1.00 0.00 O ATOM 357 NE2 GLN A 23 0.717 -15.180 -0.664 1.00 0.00 N ATOM 0 H GLN A 23 -2.820 -11.355 -0.700 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.665 -14.033 0.115 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -1.069 -12.489 0.490 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.329 -14.159 0.953 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -1.822 -14.742 -1.434 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -1.554 -13.072 -1.895 1.00 0.00 H new ATOM 0 HE21 GLN A 23 0.094 -15.763 -0.106 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.709 -15.407 -0.725 1.00 0.00 H new ATOM 366 N THR A 24 -3.150 -11.523 2.234 1.00 0.00 N ATOM 367 CA THR A 24 -3.329 -11.047 3.602 1.00 0.00 C ATOM 368 C THR A 24 -4.586 -10.183 3.754 1.00 0.00 C ATOM 369 O THR A 24 -4.989 -9.908 4.883 1.00 0.00 O ATOM 370 CB THR A 24 -2.081 -10.261 4.034 1.00 0.00 C ATOM 371 OG1 THR A 24 -1.885 -9.145 3.190 1.00 0.00 O ATOM 372 CG2 THR A 24 -0.825 -11.139 4.005 1.00 0.00 C ATOM 0 H THR A 24 -2.734 -10.826 1.617 1.00 0.00 H new ATOM 0 HA THR A 24 -3.462 -11.915 4.248 1.00 0.00 H new ATOM 0 HB THR A 24 -2.248 -9.925 5.058 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.657 -9.453 2.288 1.00 0.00 H new ATOM 0 HG21 THR A 24 0.038 -10.550 4.316 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.954 -11.981 4.685 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.664 -11.511 2.993 1.00 0.00 H new ATOM 380 N CYS A 25 -5.196 -9.746 2.642 1.00 0.00 N ATOM 381 CA CYS A 25 -6.369 -8.875 2.621 1.00 0.00 C ATOM 382 C CYS A 25 -6.082 -7.519 3.272 1.00 0.00 C ATOM 383 O CYS A 25 -6.974 -6.903 3.853 1.00 0.00 O ATOM 384 CB CYS A 25 -7.591 -9.581 3.219 1.00 0.00 C ATOM 385 SG CYS A 25 -7.967 -11.179 2.457 1.00 0.00 S ATOM 0 H CYS A 25 -4.873 -9.999 1.708 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.611 -8.660 1.580 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.425 -9.729 4.286 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -8.459 -8.929 3.119 1.00 0.00 H new ATOM 390 N LYS A 26 -4.832 -7.055 3.158 1.00 0.00 N ATOM 391 CA LYS A 26 -4.381 -5.775 3.674 1.00 0.00 C ATOM 392 C LYS A 26 -4.611 -4.724 2.594 1.00 0.00 C ATOM 393 O LYS A 26 -4.060 -4.851 1.502 1.00 0.00 O ATOM 394 CB LYS A 26 -2.893 -5.880 4.045 1.00 0.00 C ATOM 395 CG LYS A 26 -2.232 -4.539 4.407 1.00 0.00 C ATOM 396 CD LYS A 26 -2.925 -3.753 5.530 1.00 0.00 C ATOM 397 CE LYS A 26 -2.953 -4.520 6.855 1.00 0.00 C ATOM 398 NZ LYS A 26 -3.539 -3.698 7.927 1.00 0.00 N ATOM 0 H LYS A 26 -4.093 -7.580 2.690 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.933 -5.491 4.570 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.789 -6.562 4.889 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.353 -6.323 3.208 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.200 -4.728 4.701 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.200 -3.915 3.514 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.410 -2.803 5.675 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.946 -3.519 5.228 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.531 -5.436 6.737 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.940 -4.815 7.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.547 -4.240 8.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.972 -2.836 8.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.513 -3.438 7.672 1.00 0.00 H new ATOM 412 N CYS A 27 -5.400 -3.690 2.910 1.00 0.00 N ATOM 413 CA CYS A 27 -5.628 -2.552 2.033 1.00 0.00 C ATOM 414 C CYS A 27 -4.728 -1.405 2.475 1.00 0.00 C ATOM 415 O CYS A 27 -4.581 -1.158 3.671 1.00 0.00 O ATOM 416 CB CYS A 27 -7.087 -2.096 2.092 1.00 0.00 C ATOM 417 SG CYS A 27 -8.320 -3.333 1.620 1.00 0.00 S ATOM 0 H CYS A 27 -5.902 -3.626 3.796 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.401 -2.847 1.009 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.303 -1.765 3.108 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -7.203 -1.229 1.442 1.00 0.00 H new ATOM 422 N SER A 28 -4.133 -0.711 1.502 1.00 0.00 N ATOM 423 CA SER A 28 -3.301 0.460 1.727 1.00 0.00 C ATOM 424 C SER A 28 -3.605 1.484 0.639 1.00 0.00 C ATOM 425 O SER A 28 -3.749 1.121 -0.527 1.00 0.00 O ATOM 426 CB SER A 28 -1.820 0.076 1.700 1.00 0.00 C ATOM 427 OG SER A 28 -1.541 -0.915 2.666 1.00 0.00 O ATOM 0 H SER A 28 -4.222 -0.958 0.516 1.00 0.00 H new ATOM 0 HA SER A 28 -3.518 0.885 2.707 1.00 0.00 H new ATOM 0 HB2 SER A 28 -1.553 -0.291 0.709 1.00 0.00 H new ATOM 0 HB3 SER A 28 -1.208 0.958 1.890 1.00 0.00 H new ATOM 0 HG SER A 28 -0.590 -1.147 2.631 1.00 0.00 H new ATOM 433 N CYS A 29 -3.703 2.758 1.023 1.00 0.00 N ATOM 434 CA CYS A 29 -4.008 3.844 0.105 1.00 0.00 C ATOM 435 C CYS A 29 -2.791 4.190 -0.744 1.00 0.00 C ATOM 436 O CYS A 29 -1.738 4.540 -0.212 1.00 0.00 O ATOM 437 CB CYS A 29 -4.542 5.058 0.863 1.00 0.00 C ATOM 438 SG CYS A 29 -6.209 4.774 1.505 1.00 0.00 S ATOM 0 H CYS A 29 -3.571 3.062 1.988 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.794 3.516 -0.575 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.871 5.294 1.689 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.551 5.924 0.201 1.00 0.00 H new ATOM 443 N LYS A 30 -2.951 4.097 -2.069 1.00 0.00 N ATOM 444 CA LYS A 30 -1.930 4.481 -3.031 1.00 0.00 C ATOM 445 C LYS A 30 -1.658 5.983 -2.930 1.00 0.00 C ATOM 446 O LYS A 30 -0.507 6.409 -3.007 1.00 0.00 O ATOM 447 CB LYS A 30 -2.390 4.077 -4.438 1.00 0.00 C ATOM 448 CG LYS A 30 -1.293 4.313 -5.484 1.00 0.00 C ATOM 449 CD LYS A 30 -1.744 3.800 -6.855 1.00 0.00 C ATOM 450 CE LYS A 30 -0.648 4.032 -7.899 1.00 0.00 C ATOM 451 NZ LYS A 30 -1.062 3.546 -9.225 1.00 0.00 N ATOM 0 H LYS A 30 -3.806 3.748 -2.501 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.994 3.965 -2.816 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.674 3.025 -4.440 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -3.279 4.647 -4.708 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -1.062 5.377 -5.544 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.378 3.805 -5.181 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.978 2.737 -6.794 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.658 4.310 -7.159 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.415 5.095 -7.955 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.265 3.522 -7.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.299 3.717 -9.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.260 2.526 -9.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.919 4.051 -9.528 1.00 0.00 H new ATOM 465 N ASN A 31 -2.718 6.780 -2.745 1.00 0.00 N ATOM 466 CA ASN A 31 -2.618 8.215 -2.545 1.00 0.00 C ATOM 467 C ASN A 31 -2.074 8.486 -1.143 1.00 0.00 C ATOM 468 O ASN A 31 -2.683 8.065 -0.161 1.00 0.00 O ATOM 469 CB ASN A 31 -3.997 8.854 -2.742 1.00 0.00 C ATOM 470 CG ASN A 31 -3.969 10.373 -2.581 1.00 0.00 C ATOM 471 OD1 ASN A 31 -2.919 11.005 -2.674 1.00 0.00 O ATOM 472 ND2 ASN A 31 -5.138 10.964 -2.337 1.00 0.00 N ATOM 0 H ASN A 31 -3.677 6.433 -2.731 1.00 0.00 H new ATOM 0 HA ASN A 31 -1.934 8.654 -3.272 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.370 8.604 -3.735 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -4.697 8.429 -2.022 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -5.183 11.976 -2.220 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.988 10.404 -2.267 1.00 0.00 H new ATOM 479 N THR A 32 -0.933 9.181 -1.061 1.00 0.00 N ATOM 480 CA THR A 32 -0.266 9.516 0.191 1.00 0.00 C ATOM 481 C THR A 32 -0.267 11.029 0.412 1.00 0.00 C ATOM 482 O THR A 32 -0.463 11.809 -0.520 1.00 0.00 O ATOM 483 CB THR A 32 1.165 8.956 0.202 1.00 0.00 C ATOM 484 OG1 THR A 32 1.905 9.447 -0.895 1.00 0.00 O ATOM 485 CG2 THR A 32 1.169 7.426 0.166 1.00 0.00 C ATOM 0 H THR A 32 -0.442 9.531 -1.884 1.00 0.00 H new ATOM 0 HA THR A 32 -0.816 9.057 1.013 1.00 0.00 H new ATOM 0 HB THR A 32 1.630 9.286 1.131 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.813 9.080 -0.868 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.197 7.065 0.175 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.641 7.040 1.038 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.671 7.082 -0.741 1.00 0.00 H new ATOM 493 N ASP A 33 -0.027 11.431 1.667 1.00 0.00 N ATOM 494 CA ASP A 33 0.118 12.820 2.082 1.00 0.00 C ATOM 495 C ASP A 33 1.199 13.544 1.280 1.00 0.00 C ATOM 496 O ASP A 33 1.075 14.739 1.041 1.00 0.00 O ATOM 497 CB ASP A 33 0.419 12.881 3.584 1.00 0.00 C ATOM 498 CG ASP A 33 1.770 12.258 3.931 1.00 0.00 C ATOM 499 OD1 ASP A 33 1.827 11.009 3.965 1.00 0.00 O ATOM 500 OD2 ASP A 33 2.722 13.038 4.148 1.00 0.00 O ATOM 0 H ASP A 33 0.074 10.773 2.440 1.00 0.00 H new ATOM 0 HA ASP A 33 -0.822 13.334 1.883 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.406 13.920 3.913 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -0.369 12.363 4.131 1.00 0.00 H new ATOM 505 N SER A 34 2.248 12.824 0.865 1.00 0.00 N ATOM 506 CA SER A 34 3.329 13.352 0.049 1.00 0.00 C ATOM 507 C SER A 34 2.803 13.923 -1.271 1.00 0.00 C ATOM 508 O SER A 34 3.150 15.045 -1.638 1.00 0.00 O ATOM 509 CB SER A 34 4.355 12.243 -0.204 1.00 0.00 C ATOM 510 OG SER A 34 4.761 11.671 1.023 1.00 0.00 O ATOM 0 H SER A 34 2.364 11.837 1.096 1.00 0.00 H new ATOM 0 HA SER A 34 3.808 14.172 0.584 1.00 0.00 H new ATOM 0 HB2 SER A 34 3.923 11.476 -0.847 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.220 12.649 -0.729 1.00 0.00 H new ATOM 0 HG SER A 34 5.416 10.962 0.853 1.00 0.00 H new ATOM 516 N ARG A 35 1.964 13.153 -1.977 1.00 0.00 N ATOM 517 CA ARG A 35 1.377 13.561 -3.249 1.00 0.00 C ATOM 518 C ARG A 35 0.526 14.811 -3.049 1.00 0.00 C ATOM 519 O ARG A 35 0.660 15.784 -3.787 1.00 0.00 O ATOM 520 CB ARG A 35 0.506 12.442 -3.834 1.00 0.00 C ATOM 521 CG ARG A 35 1.264 11.119 -3.981 1.00 0.00 C ATOM 522 CD ARG A 35 0.375 10.073 -4.661 1.00 0.00 C ATOM 523 NE ARG A 35 0.765 8.702 -4.302 1.00 0.00 N ATOM 524 CZ ARG A 35 1.884 8.073 -4.693 1.00 0.00 C ATOM 525 NH1 ARG A 35 2.780 8.676 -5.486 1.00 0.00 N ATOM 526 NH2 ARG A 35 2.100 6.818 -4.279 1.00 0.00 N ATOM 0 H ARG A 35 1.675 12.223 -1.674 1.00 0.00 H new ATOM 0 HA ARG A 35 2.188 13.774 -3.946 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.362 12.290 -3.192 1.00 0.00 H new ATOM 0 HB3 ARG A 35 0.131 12.751 -4.809 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.170 11.274 -4.567 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.576 10.759 -3.001 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.664 10.240 -4.377 1.00 0.00 H new ATOM 0 HD3 ARG A 35 0.434 10.195 -5.743 1.00 0.00 H new ATOM 0 HE ARG A 35 0.127 8.181 -3.701 1.00 0.00 H new ATOM 0 HH11 ARG A 35 2.618 9.631 -5.804 1.00 0.00 H new ATOM 0 HH12 ARG A 35 3.624 8.180 -5.771 1.00 0.00 H new ATOM 0 HH21 ARG A 35 1.419 6.356 -3.676 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.945 6.325 -4.566 1.00 0.00 H new ATOM 540 N CYS A 36 -0.348 14.772 -2.038 1.00 0.00 N ATOM 541 CA CYS A 36 -1.230 15.878 -1.711 1.00 0.00 C ATOM 542 C CYS A 36 -0.432 17.140 -1.381 1.00 0.00 C ATOM 543 O CYS A 36 -0.750 18.209 -1.889 1.00 0.00 O ATOM 544 CB CYS A 36 -2.169 15.484 -0.566 1.00 0.00 C ATOM 545 SG CYS A 36 -3.185 14.008 -0.839 1.00 0.00 S ATOM 0 H CYS A 36 -0.458 13.964 -1.425 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.841 16.107 -2.584 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.569 15.327 0.331 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.833 16.324 -0.362 1.00 0.00 H new ATOM 550 N LYS A 37 0.610 17.023 -0.552 1.00 0.00 N ATOM 551 CA LYS A 37 1.449 18.141 -0.143 1.00 0.00 C ATOM 552 C LYS A 37 2.164 18.762 -1.345 1.00 0.00 C ATOM 553 O LYS A 37 2.259 19.985 -1.428 1.00 0.00 O ATOM 554 CB LYS A 37 2.423 17.677 0.948 1.00 0.00 C ATOM 555 CG LYS A 37 3.154 18.863 1.585 1.00 0.00 C ATOM 556 CD LYS A 37 3.993 18.388 2.776 1.00 0.00 C ATOM 557 CE LYS A 37 4.698 19.573 3.441 1.00 0.00 C ATOM 558 NZ LYS A 37 5.488 19.138 4.604 1.00 0.00 N ATOM 0 H LYS A 37 0.894 16.133 -0.143 1.00 0.00 H new ATOM 0 HA LYS A 37 0.825 18.929 0.279 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.877 17.129 1.716 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.150 16.987 0.520 1.00 0.00 H new ATOM 0 HG2 LYS A 37 3.796 19.343 0.847 1.00 0.00 H new ATOM 0 HG3 LYS A 37 2.432 19.611 1.914 1.00 0.00 H new ATOM 0 HD2 LYS A 37 3.354 17.884 3.501 1.00 0.00 H new ATOM 0 HD3 LYS A 37 4.731 17.659 2.441 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.350 20.064 2.718 1.00 0.00 H new ATOM 0 HE3 LYS A 37 3.959 20.310 3.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 5.954 19.962 5.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 4.860 18.691 5.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 6.208 18.453 4.298 1.00 0.00 H new ATOM 572 N ALA A 38 2.639 17.935 -2.286 1.00 0.00 N ATOM 573 CA ALA A 38 3.209 18.404 -3.546 1.00 0.00 C ATOM 574 C ALA A 38 2.190 19.188 -4.389 1.00 0.00 C ATOM 575 O ALA A 38 2.587 20.011 -5.213 1.00 0.00 O ATOM 576 CB ALA A 38 3.778 17.219 -4.330 1.00 0.00 C ATOM 0 H ALA A 38 2.637 16.920 -2.190 1.00 0.00 H new ATOM 0 HA ALA A 38 4.016 19.098 -3.312 1.00 0.00 H new ATOM 0 HB1 ALA A 38 4.202 17.574 -5.269 1.00 0.00 H new ATOM 0 HB2 ALA A 38 4.556 16.733 -3.741 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.982 16.505 -4.539 1.00 0.00 H new ATOM 582 N ARG A 39 0.889 18.951 -4.171 1.00 0.00 N ATOM 583 CA ARG A 39 -0.209 19.659 -4.822 1.00 0.00 C ATOM 584 C ARG A 39 -0.775 20.761 -3.912 1.00 0.00 C ATOM 585 O ARG A 39 -1.782 21.373 -4.264 1.00 0.00 O ATOM 586 CB ARG A 39 -1.316 18.651 -5.168 1.00 0.00 C ATOM 587 CG ARG A 39 -0.881 17.612 -6.211 1.00 0.00 C ATOM 588 CD ARG A 39 -1.837 16.414 -6.210 1.00 0.00 C ATOM 589 NE ARG A 39 -3.235 16.833 -6.374 1.00 0.00 N ATOM 590 CZ ARG A 39 -4.298 16.018 -6.278 1.00 0.00 C ATOM 591 NH1 ARG A 39 -4.139 14.703 -6.070 1.00 0.00 N ATOM 592 NH2 ARG A 39 -5.532 16.527 -6.392 1.00 0.00 N ATOM 0 H ARG A 39 0.568 18.238 -3.516 1.00 0.00 H new ATOM 0 HA ARG A 39 0.166 20.132 -5.729 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.627 18.136 -4.259 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.186 19.190 -5.542 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.862 18.068 -7.201 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.133 17.275 -5.996 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -1.565 15.731 -7.015 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.730 15.864 -5.275 1.00 0.00 H new ATOM 0 HE ARG A 39 -3.412 17.817 -6.576 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -3.202 14.310 -5.983 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -4.955 14.096 -5.999 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.659 17.527 -6.551 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -6.345 15.915 -6.320 1.00 0.00 H new ATOM 606 N GLN A 40 -0.142 21.025 -2.757 1.00 0.00 N ATOM 607 CA GLN A 40 -0.563 22.008 -1.764 1.00 0.00 C ATOM 608 C GLN A 40 -1.960 21.672 -1.230 1.00 0.00 C ATOM 609 O GLN A 40 -2.842 22.525 -1.162 1.00 0.00 O ATOM 610 CB GLN A 40 -0.435 23.447 -2.304 1.00 0.00 C ATOM 611 CG GLN A 40 1.023 23.892 -2.511 1.00 0.00 C ATOM 612 CD GLN A 40 1.789 23.069 -3.546 1.00 0.00 C ATOM 613 OE1 GLN A 40 2.788 22.434 -3.219 1.00 0.00 O ATOM 614 NE2 GLN A 40 1.327 23.071 -4.798 1.00 0.00 N ATOM 0 H GLN A 40 0.711 20.536 -2.485 1.00 0.00 H new ATOM 0 HA GLN A 40 0.113 21.958 -0.910 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -0.968 23.521 -3.252 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -0.922 24.133 -1.610 1.00 0.00 H new ATOM 0 HG2 GLN A 40 1.032 24.938 -2.817 1.00 0.00 H new ATOM 0 HG3 GLN A 40 1.547 23.834 -1.557 1.00 0.00 H new ATOM 0 HE21 GLN A 40 0.494 23.610 -5.033 1.00 0.00 H new ATOM 0 HE22 GLN A 40 1.807 22.533 -5.520 1.00 0.00 H new ATOM 623 N LEU A 41 -2.132 20.403 -0.846 1.00 0.00 N ATOM 624 CA LEU A 41 -3.315 19.807 -0.240 1.00 0.00 C ATOM 625 C LEU A 41 -2.827 18.842 0.849 1.00 0.00 C ATOM 626 O LEU A 41 -1.623 18.720 1.068 1.00 0.00 O ATOM 627 CB LEU A 41 -4.118 19.047 -1.312 1.00 0.00 C ATOM 628 CG LEU A 41 -4.617 19.903 -2.489 1.00 0.00 C ATOM 629 CD1 LEU A 41 -5.169 18.991 -3.591 1.00 0.00 C ATOM 630 CD2 LEU A 41 -5.712 20.886 -2.063 1.00 0.00 C ATOM 0 H LEU A 41 -1.386 19.717 -0.962 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.965 20.569 0.190 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.496 18.243 -1.707 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.979 18.579 -0.834 1.00 0.00 H new ATOM 0 HG LEU A 41 -3.768 20.480 -2.856 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.522 19.599 -4.424 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.381 18.322 -3.938 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.997 18.402 -3.195 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -6.034 21.469 -2.926 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.561 20.333 -1.662 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -5.321 21.557 -1.298 1.00 0.00 H new ATOM 642 N GLU A 42 -3.743 18.139 1.525 1.00 0.00 N ATOM 643 CA GLU A 42 -3.415 17.086 2.481 1.00 0.00 C ATOM 644 C GLU A 42 -4.363 15.901 2.292 1.00 0.00 C ATOM 645 O GLU A 42 -5.473 16.057 1.788 1.00 0.00 O ATOM 646 CB GLU A 42 -3.477 17.619 3.921 1.00 0.00 C ATOM 647 CG GLU A 42 -2.370 18.636 4.242 1.00 0.00 C ATOM 648 CD GLU A 42 -0.956 18.071 4.079 1.00 0.00 C ATOM 649 OE1 GLU A 42 -0.774 16.873 4.390 1.00 0.00 O ATOM 650 OE2 GLU A 42 -0.077 18.850 3.650 1.00 0.00 O ATOM 0 H GLU A 42 -4.746 18.291 1.419 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.395 16.748 2.298 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -4.448 18.085 4.087 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -3.403 16.781 4.614 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.484 19.503 3.591 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.496 18.988 5.266 1.00 0.00 H new ATOM 657 N LEU A 43 -3.912 14.706 2.690 1.00 0.00 N ATOM 658 CA LEU A 43 -4.660 13.472 2.514 1.00 0.00 C ATOM 659 C LEU A 43 -5.817 13.404 3.512 1.00 0.00 C ATOM 660 O LEU A 43 -5.606 13.505 4.719 1.00 0.00 O ATOM 661 CB LEU A 43 -3.711 12.277 2.689 1.00 0.00 C ATOM 662 CG LEU A 43 -4.359 10.909 2.411 1.00 0.00 C ATOM 663 CD1 LEU A 43 -4.638 10.717 0.915 1.00 0.00 C ATOM 664 CD2 LEU A 43 -3.411 9.802 2.880 1.00 0.00 C ATOM 0 H LEU A 43 -3.009 14.575 3.146 1.00 0.00 H new ATOM 0 HA LEU A 43 -5.085 13.442 1.511 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -2.858 12.404 2.022 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -3.323 12.282 3.708 1.00 0.00 H new ATOM 0 HG LEU A 43 -5.306 10.864 2.950 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -5.096 9.741 0.753 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.315 11.498 0.568 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.702 10.776 0.360 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -3.863 8.829 2.686 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.468 9.878 2.339 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -3.226 9.910 3.949 1.00 0.00 H new ATOM 676 N ASN A 44 -7.032 13.196 2.996 1.00 0.00 N ATOM 677 CA ASN A 44 -8.215 12.890 3.782 1.00 0.00 C ATOM 678 C ASN A 44 -8.239 11.372 3.906 1.00 0.00 C ATOM 679 O ASN A 44 -8.680 10.694 2.986 1.00 0.00 O ATOM 680 CB ASN A 44 -9.460 13.412 3.049 1.00 0.00 C ATOM 681 CG ASN A 44 -10.782 13.017 3.711 1.00 0.00 C ATOM 682 OD1 ASN A 44 -10.812 12.389 4.768 1.00 0.00 O ATOM 683 ND2 ASN A 44 -11.893 13.393 3.075 1.00 0.00 N ATOM 0 H ASN A 44 -7.217 13.238 1.994 1.00 0.00 H new ATOM 0 HA ASN A 44 -8.202 13.359 4.766 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -9.405 14.499 2.990 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -9.451 13.036 2.026 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -12.807 13.160 3.464 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -11.829 13.913 2.200 1.00 0.00 H new ATOM 690 N GLU A 45 -7.749 10.845 5.034 1.00 0.00 N ATOM 691 CA GLU A 45 -7.501 9.421 5.237 1.00 0.00 C ATOM 692 C GLU A 45 -8.762 8.546 5.196 1.00 0.00 C ATOM 693 O GLU A 45 -8.641 7.322 5.196 1.00 0.00 O ATOM 694 CB GLU A 45 -6.745 9.220 6.558 1.00 0.00 C ATOM 695 CG GLU A 45 -5.378 9.913 6.538 1.00 0.00 C ATOM 696 CD GLU A 45 -4.603 9.632 7.821 1.00 0.00 C ATOM 697 OE1 GLU A 45 -4.858 10.355 8.809 1.00 0.00 O ATOM 698 OE2 GLU A 45 -3.772 8.699 7.792 1.00 0.00 O ATOM 0 H GLU A 45 -7.510 11.413 5.847 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.896 9.088 4.394 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -7.341 9.613 7.382 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -6.610 8.154 6.742 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -4.803 9.567 5.679 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -5.513 10.988 6.419 1.00 0.00 H new ATOM 705 N ARG A 46 -9.959 9.143 5.145 1.00 0.00 N ATOM 706 CA ARG A 46 -11.214 8.409 5.082 1.00 0.00 C ATOM 707 C ARG A 46 -11.438 7.927 3.649 1.00 0.00 C ATOM 708 O ARG A 46 -11.612 6.733 3.413 1.00 0.00 O ATOM 709 CB ARG A 46 -12.361 9.334 5.506 1.00 0.00 C ATOM 710 CG ARG A 46 -12.289 9.712 6.991 1.00 0.00 C ATOM 711 CD ARG A 46 -13.221 10.885 7.320 1.00 0.00 C ATOM 712 NE ARG A 46 -14.605 10.627 6.896 1.00 0.00 N ATOM 713 CZ ARG A 46 -15.194 11.082 5.775 1.00 0.00 C ATOM 714 NH1 ARG A 46 -14.531 11.841 4.890 1.00 0.00 N ATOM 715 NH2 ARG A 46 -16.474 10.768 5.535 1.00 0.00 N ATOM 0 H ARG A 46 -10.077 10.156 5.147 1.00 0.00 H new ATOM 0 HA ARG A 46 -11.179 7.550 5.752 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -12.335 10.241 4.901 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -13.313 8.843 5.305 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -12.559 8.850 7.600 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -11.264 9.977 7.251 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -13.200 11.074 8.393 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -12.854 11.787 6.830 1.00 0.00 H new ATOM 0 HE ARG A 46 -15.174 10.046 7.512 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -13.556 12.087 5.059 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -15.002 12.172 4.048 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -16.990 10.190 6.198 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -16.932 11.107 4.689 1.00 0.00 H new ATOM 729 N THR A 47 -11.429 8.867 2.698 1.00 0.00 N ATOM 730 CA THR A 47 -11.641 8.610 1.279 1.00 0.00 C ATOM 731 C THR A 47 -10.321 8.318 0.554 1.00 0.00 C ATOM 732 O THR A 47 -10.331 7.737 -0.529 1.00 0.00 O ATOM 733 CB THR A 47 -12.321 9.840 0.661 1.00 0.00 C ATOM 734 OG1 THR A 47 -11.519 10.986 0.875 1.00 0.00 O ATOM 735 CG2 THR A 47 -13.709 10.080 1.264 1.00 0.00 C ATOM 0 H THR A 47 -11.269 9.853 2.905 1.00 0.00 H new ATOM 0 HA THR A 47 -12.272 7.728 1.169 1.00 0.00 H new ATOM 0 HB THR A 47 -12.438 9.654 -0.407 1.00 0.00 H new ATOM 0 HG1 THR A 47 -11.955 11.769 0.478 1.00 0.00 H new ATOM 0 HG21 THR A 47 -14.159 10.959 0.802 1.00 0.00 H new ATOM 0 HG22 THR A 47 -14.340 9.210 1.082 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.616 10.242 2.338 1.00 0.00 H new ATOM 743 N CYS A 48 -9.200 8.744 1.147 1.00 0.00 N ATOM 744 CA CYS A 48 -7.868 8.779 0.565 1.00 0.00 C ATOM 745 C CYS A 48 -7.853 9.615 -0.711 1.00 0.00 C ATOM 746 O CYS A 48 -7.356 9.184 -1.749 1.00 0.00 O ATOM 747 CB CYS A 48 -7.272 7.378 0.421 1.00 0.00 C ATOM 748 SG CYS A 48 -6.871 6.633 2.021 1.00 0.00 S ATOM 0 H CYS A 48 -9.207 9.094 2.105 1.00 0.00 H new ATOM 0 HA CYS A 48 -7.196 9.289 1.255 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.978 6.738 -0.108 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -6.370 7.430 -0.189 1.00 0.00 H new ATOM 753 N ARG A 49 -8.390 10.835 -0.600 1.00 0.00 N ATOM 754 CA ARG A 49 -8.382 11.864 -1.629 1.00 0.00 C ATOM 755 C ARG A 49 -7.642 13.080 -1.073 1.00 0.00 C ATOM 756 O ARG A 49 -7.564 13.250 0.143 1.00 0.00 O ATOM 757 CB ARG A 49 -9.822 12.233 -2.004 1.00 0.00 C ATOM 758 CG ARG A 49 -10.573 11.033 -2.595 1.00 0.00 C ATOM 759 CD ARG A 49 -12.020 11.416 -2.918 1.00 0.00 C ATOM 760 NE ARG A 49 -12.793 10.250 -3.367 1.00 0.00 N ATOM 761 CZ ARG A 49 -12.759 9.721 -4.602 1.00 0.00 C ATOM 762 NH1 ARG A 49 -11.977 10.244 -5.557 1.00 0.00 N ATOM 763 NH2 ARG A 49 -13.517 8.653 -4.881 1.00 0.00 N ATOM 0 H ARG A 49 -8.862 11.139 0.251 1.00 0.00 H new ATOM 0 HA ARG A 49 -7.881 11.506 -2.528 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -10.348 12.594 -1.120 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -9.813 13.050 -2.726 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -10.070 10.691 -3.499 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -10.559 10.203 -1.889 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -12.490 11.848 -2.035 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -12.031 12.183 -3.693 1.00 0.00 H new ATOM 0 HE ARG A 49 -13.407 9.805 -2.685 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -11.395 11.056 -5.352 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -11.964 9.830 -6.489 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -14.113 8.248 -4.159 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -13.498 8.244 -5.815 1.00 0.00 H new ATOM 777 N CYS A 50 -7.102 13.929 -1.953 1.00 0.00 N ATOM 778 CA CYS A 50 -6.384 15.126 -1.539 1.00 0.00 C ATOM 779 C CYS A 50 -7.376 16.279 -1.414 1.00 0.00 C ATOM 780 O CYS A 50 -8.107 16.574 -2.357 1.00 0.00 O ATOM 781 CB CYS A 50 -5.279 15.470 -2.540 1.00 0.00 C ATOM 782 SG CYS A 50 -3.955 14.248 -2.728 1.00 0.00 S ATOM 0 H CYS A 50 -7.153 13.802 -2.964 1.00 0.00 H new ATOM 0 HA CYS A 50 -5.910 14.948 -0.574 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -5.739 15.629 -3.515 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -4.830 16.417 -2.241 1.00 0.00 H new ATOM 787 N ASP A 51 -7.397 16.916 -0.238 1.00 0.00 N ATOM 788 CA ASP A 51 -8.295 18.008 0.110 1.00 0.00 C ATOM 789 C ASP A 51 -7.504 19.051 0.897 1.00 0.00 C ATOM 790 O ASP A 51 -6.568 18.705 1.614 1.00 0.00 O ATOM 791 CB ASP A 51 -9.466 17.471 0.944 1.00 0.00 C ATOM 792 CG ASP A 51 -10.309 16.465 0.164 1.00 0.00 C ATOM 793 OD1 ASP A 51 -11.112 16.927 -0.675 1.00 0.00 O ATOM 794 OD2 ASP A 51 -10.137 15.252 0.417 1.00 0.00 O ATOM 0 H ASP A 51 -6.762 16.671 0.522 1.00 0.00 H new ATOM 0 HA ASP A 51 -8.703 18.466 -0.791 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -9.081 16.998 1.847 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -10.095 18.302 1.263 1.00 0.00 H new ATOM 799 N LYS A 52 -7.861 20.333 0.757 1.00 0.00 N ATOM 800 CA LYS A 52 -7.096 21.413 1.361 1.00 0.00 C ATOM 801 C LYS A 52 -7.171 21.361 2.893 1.00 0.00 C ATOM 802 O LYS A 52 -8.219 21.011 3.433 1.00 0.00 O ATOM 803 CB LYS A 52 -7.553 22.771 0.814 1.00 0.00 C ATOM 804 CG LYS A 52 -8.995 23.150 1.178 1.00 0.00 C ATOM 805 CD LYS A 52 -9.266 24.572 0.682 1.00 0.00 C ATOM 806 CE LYS A 52 -10.639 25.080 1.124 1.00 0.00 C ATOM 807 NZ LYS A 52 -10.828 26.485 0.726 1.00 0.00 N ATOM 0 H LYS A 52 -8.677 20.641 0.229 1.00 0.00 H new ATOM 0 HA LYS A 52 -6.049 21.282 1.089 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -6.882 23.544 1.188 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -7.456 22.763 -0.272 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -9.696 22.451 0.723 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -9.141 23.091 2.257 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -8.493 25.241 1.059 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -9.204 24.595 -0.406 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -11.420 24.463 0.680 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -10.735 24.987 2.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -11.766 26.810 1.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -10.094 27.073 1.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -10.758 26.565 -0.309 1.00 0.00 H new ATOM 821 N PRO A 53 -6.082 21.702 3.604 1.00 0.00 N ATOM 822 CA PRO A 53 -6.071 21.734 5.056 1.00 0.00 C ATOM 823 C PRO A 53 -6.957 22.872 5.575 1.00 0.00 C ATOM 824 O PRO A 53 -7.953 22.612 6.248 1.00 0.00 O ATOM 825 CB PRO A 53 -4.599 21.875 5.460 1.00 0.00 C ATOM 826 CG PRO A 53 -3.927 22.512 4.243 1.00 0.00 C ATOM 827 CD PRO A 53 -4.771 22.024 3.064 1.00 0.00 C ATOM 0 HA PRO A 53 -6.488 20.829 5.499 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -4.489 22.500 6.346 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -4.158 20.907 5.696 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -3.925 23.600 4.311 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -2.888 22.197 4.149 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -4.846 22.793 2.295 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -4.318 21.150 2.597 1.00 0.00 H new