USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 295 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 15 GLN : amide:sc= -1.68! C(o=-2.7!,f=-4.7!) USER MOD Set 1.2: A 18 ASN : amide:sc= -1.01 K(o=-2.7,f=-4.9!) USER MOD Single : A 1 GLY N :NH3+ -117:sc= 0.132 (180deg=-0.284) USER MOD Single : A 5 GLN : amide:sc= -0.412 K(o=-0.41,f=-1.7) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 4:sc= 1.19 USER MOD Single : A 12 SER OG : rot -130:sc= -1.66! USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -4.93! C(o=-4.9!,f=-4.7!) USER MOD Single : B 5 HIS : no HE2:sc= -12.9! C(o=-13!,f=-19!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -2.45 K(o=-2.5,f=-3.5) USER MOD Single : B 16 TYR OH : rot 180:sc= -0.477 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.761 10.428 1.132 1.00 0.00 N ATOM 2 CA GLY A 1 -1.478 9.573 -0.055 1.00 0.00 C ATOM 3 C GLY A 1 -2.740 8.800 -0.442 1.00 0.00 C ATOM 4 O GLY A 1 -3.744 8.850 0.240 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.646 11.429 0.874 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.736 10.263 1.454 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.099 10.189 1.898 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.147 10.190 -0.890 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.668 8.879 0.169 1.00 0.00 H new ATOM 10 N ILE A 2 -2.697 8.085 -1.533 1.00 0.00 N ATOM 11 CA ILE A 2 -3.894 7.309 -1.963 1.00 0.00 C ATOM 12 C ILE A 2 -4.306 6.349 -0.849 1.00 0.00 C ATOM 13 O ILE A 2 -5.466 6.031 -0.688 1.00 0.00 O ATOM 14 CB ILE A 2 -3.562 6.512 -3.231 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.336 5.627 -2.975 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.259 7.479 -4.376 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.164 4.632 -4.129 1.00 0.00 C ATOM 0 H ILE A 2 -1.885 8.005 -2.145 1.00 0.00 H new ATOM 0 HA ILE A 2 -4.715 7.995 -2.172 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.413 5.886 -3.498 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.443 6.245 -2.880 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.454 5.090 -2.034 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.023 6.913 -5.277 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.129 8.109 -4.560 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.408 8.105 -4.108 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.292 4.006 -3.942 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.052 4.004 -4.204 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.026 5.178 -5.062 1.00 0.00 H new ATOM 29 N VAL A 3 -3.367 5.882 -0.080 1.00 0.00 N ATOM 30 CA VAL A 3 -3.701 4.944 1.015 1.00 0.00 C ATOM 31 C VAL A 3 -4.448 5.687 2.121 1.00 0.00 C ATOM 32 O VAL A 3 -5.475 5.246 2.598 1.00 0.00 O ATOM 33 CB VAL A 3 -2.408 4.354 1.579 1.00 0.00 C ATOM 34 CG1 VAL A 3 -2.684 2.945 2.074 1.00 0.00 C ATOM 35 CG2 VAL A 3 -1.328 4.292 0.495 1.00 0.00 C ATOM 0 H VAL A 3 -2.377 6.113 -0.166 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.335 4.145 0.631 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.058 4.987 2.395 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.767 2.515 2.478 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -3.445 2.976 2.854 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.038 2.331 1.246 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.415 3.870 0.915 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.673 3.665 -0.327 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.126 5.297 0.125 1.00 0.00 H new ATOM 45 N GLU A 4 -3.936 6.808 2.534 1.00 0.00 N ATOM 46 CA GLU A 4 -4.608 7.584 3.613 1.00 0.00 C ATOM 47 C GLU A 4 -5.926 8.157 3.093 1.00 0.00 C ATOM 48 O GLU A 4 -6.903 8.242 3.811 1.00 0.00 O ATOM 49 CB GLU A 4 -3.696 8.727 4.063 1.00 0.00 C ATOM 50 CG GLU A 4 -3.272 8.501 5.515 1.00 0.00 C ATOM 51 CD GLU A 4 -1.750 8.360 5.587 1.00 0.00 C ATOM 52 OE1 GLU A 4 -1.084 8.902 4.720 1.00 0.00 O ATOM 53 OE2 GLU A 4 -1.277 7.713 6.507 1.00 0.00 O ATOM 0 H GLU A 4 -3.078 7.224 2.171 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.811 6.925 4.458 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.817 8.779 3.420 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.217 9.680 3.969 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.600 9.335 6.135 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.750 7.604 5.909 1.00 0.00 H new ATOM 60 N GLN A 5 -5.959 8.564 1.855 1.00 0.00 N ATOM 61 CA GLN A 5 -7.212 9.145 1.298 1.00 0.00 C ATOM 62 C GLN A 5 -8.178 8.031 0.889 1.00 0.00 C ATOM 63 O GLN A 5 -9.380 8.206 0.910 1.00 0.00 O ATOM 64 CB GLN A 5 -6.876 10.000 0.075 1.00 0.00 C ATOM 65 CG GLN A 5 -8.048 10.935 -0.231 1.00 0.00 C ATOM 66 CD GLN A 5 -8.222 11.929 0.919 1.00 0.00 C ATOM 67 OE1 GLN A 5 -7.268 12.280 1.584 1.00 0.00 O ATOM 68 NE2 GLN A 5 -9.410 12.399 1.183 1.00 0.00 N ATOM 0 H GLN A 5 -5.174 8.520 1.206 1.00 0.00 H new ATOM 0 HA GLN A 5 -7.686 9.762 2.062 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.973 10.581 0.261 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.673 9.361 -0.784 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -7.867 11.470 -1.163 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -8.962 10.357 -0.368 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -10.211 12.104 0.624 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -9.538 13.061 1.948 1.00 0.00 H new ATOM 77 N CYS A 6 -7.672 6.891 0.506 1.00 0.00 N ATOM 78 CA CYS A 6 -8.582 5.786 0.089 1.00 0.00 C ATOM 79 C CYS A 6 -8.926 4.899 1.289 1.00 0.00 C ATOM 80 O CYS A 6 -9.790 4.049 1.212 1.00 0.00 O ATOM 81 CB CYS A 6 -7.901 4.941 -0.987 1.00 0.00 C ATOM 82 SG CYS A 6 -9.161 4.172 -2.031 1.00 0.00 S ATOM 0 H CYS A 6 -6.676 6.677 0.464 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.501 6.218 -0.308 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.242 5.564 -1.592 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.279 4.175 -0.524 1.00 0.00 H new ATOM 87 N CYS A 7 -8.259 5.080 2.395 1.00 0.00 N ATOM 88 CA CYS A 7 -8.559 4.230 3.585 1.00 0.00 C ATOM 89 C CYS A 7 -10.068 4.218 3.855 1.00 0.00 C ATOM 90 O CYS A 7 -10.648 5.204 4.266 1.00 0.00 O ATOM 91 CB CYS A 7 -7.826 4.775 4.813 1.00 0.00 C ATOM 92 SG CYS A 7 -7.483 3.414 5.962 1.00 0.00 S ATOM 0 H CYS A 7 -7.524 5.774 2.528 1.00 0.00 H new ATOM 0 HA CYS A 7 -8.222 3.213 3.384 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.895 5.255 4.511 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.432 5.536 5.304 1.00 0.00 H new ATOM 97 N THR A 8 -10.699 3.097 3.635 1.00 0.00 N ATOM 98 CA THR A 8 -12.166 2.982 3.881 1.00 0.00 C ATOM 99 C THR A 8 -12.522 1.495 3.975 1.00 0.00 C ATOM 100 O THR A 8 -13.299 1.074 4.809 1.00 0.00 O ATOM 101 CB THR A 8 -12.936 3.625 2.725 1.00 0.00 C ATOM 102 OG1 THR A 8 -14.314 3.295 2.834 1.00 0.00 O ATOM 103 CG2 THR A 8 -12.389 3.106 1.394 1.00 0.00 C ATOM 0 H THR A 8 -10.256 2.245 3.291 1.00 0.00 H new ATOM 0 HA THR A 8 -12.433 3.492 4.806 1.00 0.00 H new ATOM 0 HB THR A 8 -12.817 4.708 2.767 1.00 0.00 H new ATOM 0 HG1 THR A 8 -14.809 3.707 2.095 1.00 0.00 H new ATOM 0 HG21 THR A 8 -12.938 3.564 0.571 1.00 0.00 H new ATOM 0 HG22 THR A 8 -11.332 3.360 1.311 1.00 0.00 H new ATOM 0 HG23 THR A 8 -12.507 2.023 1.350 1.00 0.00 H new ATOM 111 N SER A 9 -11.934 0.704 3.123 1.00 0.00 N ATOM 112 CA SER A 9 -12.185 -0.764 3.130 1.00 0.00 C ATOM 113 C SER A 9 -11.061 -1.421 2.326 1.00 0.00 C ATOM 114 O SER A 9 -9.949 -1.547 2.798 1.00 0.00 O ATOM 115 CB SER A 9 -13.542 -1.061 2.488 1.00 0.00 C ATOM 116 OG SER A 9 -14.578 -0.710 3.396 1.00 0.00 O ATOM 0 H SER A 9 -11.278 1.019 2.409 1.00 0.00 H new ATOM 0 HA SER A 9 -12.203 -1.152 4.148 1.00 0.00 H new ATOM 0 HB2 SER A 9 -13.649 -0.498 1.561 1.00 0.00 H new ATOM 0 HB3 SER A 9 -13.612 -2.118 2.230 1.00 0.00 H new ATOM 0 HG SER A 9 -14.187 -0.305 4.198 1.00 0.00 H new ATOM 122 N ILE A 10 -11.316 -1.797 1.102 1.00 0.00 N ATOM 123 CA ILE A 10 -10.228 -2.387 0.276 1.00 0.00 C ATOM 124 C ILE A 10 -10.091 -1.538 -0.982 1.00 0.00 C ATOM 125 O ILE A 10 -10.965 -1.510 -1.826 1.00 0.00 O ATOM 126 CB ILE A 10 -10.553 -3.853 -0.087 1.00 0.00 C ATOM 127 CG1 ILE A 10 -10.038 -4.203 -1.499 1.00 0.00 C ATOM 128 CG2 ILE A 10 -12.067 -4.070 -0.044 1.00 0.00 C ATOM 129 CD1 ILE A 10 -8.504 -4.118 -1.552 1.00 0.00 C ATOM 0 H ILE A 10 -12.224 -1.722 0.643 1.00 0.00 H new ATOM 0 HA ILE A 10 -9.291 -2.392 0.832 1.00 0.00 H new ATOM 0 HB ILE A 10 -10.058 -4.499 0.638 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -10.362 -5.208 -1.771 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -10.471 -3.520 -2.230 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -12.294 -5.105 -0.300 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -12.437 -3.855 0.959 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -12.550 -3.405 -0.759 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.160 -4.368 -2.556 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -8.187 -3.106 -1.302 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.076 -4.820 -0.836 1.00 0.00 H new ATOM 141 N CYS A 11 -8.997 -0.854 -1.119 1.00 0.00 N ATOM 142 CA CYS A 11 -8.800 -0.020 -2.325 1.00 0.00 C ATOM 143 C CYS A 11 -7.867 -0.769 -3.260 1.00 0.00 C ATOM 144 O CYS A 11 -6.767 -1.114 -2.881 1.00 0.00 O ATOM 145 CB CYS A 11 -8.181 1.319 -1.930 1.00 0.00 C ATOM 146 SG CYS A 11 -9.454 2.364 -1.184 1.00 0.00 S ATOM 0 H CYS A 11 -8.230 -0.837 -0.447 1.00 0.00 H new ATOM 0 HA CYS A 11 -9.753 0.174 -2.817 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.364 1.162 -1.226 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.757 1.810 -2.806 1.00 0.00 H new ATOM 151 N SER A 12 -8.319 -1.031 -4.464 1.00 0.00 N ATOM 152 CA SER A 12 -7.509 -1.779 -5.476 1.00 0.00 C ATOM 153 C SER A 12 -6.101 -2.076 -4.958 1.00 0.00 C ATOM 154 O SER A 12 -5.154 -1.394 -5.292 1.00 0.00 O ATOM 155 CB SER A 12 -7.416 -0.945 -6.754 1.00 0.00 C ATOM 156 OG SER A 12 -7.501 0.435 -6.423 1.00 0.00 O ATOM 0 H SER A 12 -9.242 -0.749 -4.795 1.00 0.00 H new ATOM 0 HA SER A 12 -8.001 -2.731 -5.676 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.477 -1.150 -7.268 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.220 -1.217 -7.438 1.00 0.00 H new ATOM 0 HG SER A 12 -8.172 0.867 -6.991 1.00 0.00 H new ATOM 162 N LEU A 13 -5.949 -3.094 -4.150 1.00 0.00 N ATOM 163 CA LEU A 13 -4.591 -3.418 -3.643 1.00 0.00 C ATOM 164 C LEU A 13 -3.704 -3.539 -4.864 1.00 0.00 C ATOM 165 O LEU A 13 -2.536 -3.205 -4.848 1.00 0.00 O ATOM 166 CB LEU A 13 -4.617 -4.745 -2.879 1.00 0.00 C ATOM 167 CG LEU A 13 -3.217 -5.055 -2.346 1.00 0.00 C ATOM 168 CD1 LEU A 13 -2.961 -4.237 -1.079 1.00 0.00 C ATOM 169 CD2 LEU A 13 -3.116 -6.546 -2.018 1.00 0.00 C ATOM 0 H LEU A 13 -6.698 -3.705 -3.825 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.227 -2.651 -2.959 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.327 -4.688 -2.054 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.954 -5.548 -3.535 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.475 -4.797 -3.102 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.964 -4.458 -0.699 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.034 -3.174 -1.311 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.703 -4.495 -0.323 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.119 -6.768 -1.638 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.858 -6.803 -1.262 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.299 -7.130 -2.920 1.00 0.00 H new ATOM 181 N TYR A 14 -4.283 -3.971 -5.945 1.00 0.00 N ATOM 182 CA TYR A 14 -3.508 -4.067 -7.209 1.00 0.00 C ATOM 183 C TYR A 14 -3.092 -2.651 -7.591 1.00 0.00 C ATOM 184 O TYR A 14 -1.994 -2.413 -8.054 1.00 0.00 O ATOM 185 CB TYR A 14 -4.378 -4.674 -8.312 1.00 0.00 C ATOM 186 CG TYR A 14 -4.300 -6.180 -8.242 1.00 0.00 C ATOM 187 CD1 TYR A 14 -4.659 -6.845 -7.063 1.00 0.00 C ATOM 188 CD2 TYR A 14 -3.870 -6.912 -9.355 1.00 0.00 C ATOM 189 CE1 TYR A 14 -4.586 -8.242 -6.997 1.00 0.00 C ATOM 190 CE2 TYR A 14 -3.797 -8.308 -9.289 1.00 0.00 C ATOM 191 CZ TYR A 14 -4.155 -8.973 -8.111 1.00 0.00 C ATOM 192 OH TYR A 14 -4.084 -10.350 -8.046 1.00 0.00 O ATOM 0 H TYR A 14 -5.259 -4.262 -6.009 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.634 -4.705 -7.080 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.411 -4.347 -8.197 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.041 -4.327 -9.289 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.992 -6.281 -6.205 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -3.595 -6.399 -10.265 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -4.862 -8.755 -6.088 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -3.464 -8.872 -10.148 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.768 -10.702 -8.904 1.00 0.00 H new ATOM 202 N GLN A 15 -3.958 -1.700 -7.360 1.00 0.00 N ATOM 203 CA GLN A 15 -3.608 -0.288 -7.663 1.00 0.00 C ATOM 204 C GLN A 15 -2.556 0.150 -6.648 1.00 0.00 C ATOM 205 O GLN A 15 -1.559 0.754 -6.988 1.00 0.00 O ATOM 206 CB GLN A 15 -4.850 0.596 -7.536 1.00 0.00 C ATOM 207 CG GLN A 15 -5.712 0.449 -8.791 1.00 0.00 C ATOM 208 CD GLN A 15 -4.954 1.002 -9.999 1.00 0.00 C ATOM 209 OE1 GLN A 15 -4.046 0.371 -10.502 1.00 0.00 O ATOM 210 NE2 GLN A 15 -5.291 2.163 -10.490 1.00 0.00 N ATOM 0 H GLN A 15 -4.891 -1.843 -6.975 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.226 -0.197 -8.680 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -5.423 0.312 -6.653 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -4.556 1.637 -7.404 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.961 -0.600 -8.953 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -6.653 0.984 -8.663 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -6.053 2.693 -10.068 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.792 2.540 -11.296 1.00 0.00 H new ATOM 219 N LEU A 16 -2.759 -0.187 -5.400 1.00 0.00 N ATOM 220 CA LEU A 16 -1.757 0.169 -4.364 1.00 0.00 C ATOM 221 C LEU A 16 -0.450 -0.511 -4.751 1.00 0.00 C ATOM 222 O LEU A 16 0.599 0.100 -4.792 1.00 0.00 O ATOM 223 CB LEU A 16 -2.225 -0.339 -2.998 1.00 0.00 C ATOM 224 CG LEU A 16 -3.585 0.275 -2.664 1.00 0.00 C ATOM 225 CD1 LEU A 16 -4.159 -0.401 -1.418 1.00 0.00 C ATOM 226 CD2 LEU A 16 -3.415 1.773 -2.397 1.00 0.00 C ATOM 0 H LEU A 16 -3.576 -0.693 -5.059 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.627 1.249 -4.301 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.298 -1.427 -3.008 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.497 -0.075 -2.231 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.265 0.128 -3.503 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.128 0.037 -1.180 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.279 -1.468 -1.606 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.479 -0.255 -0.579 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.384 2.212 -2.159 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.734 1.918 -1.558 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.006 2.257 -3.284 1.00 0.00 H new ATOM 238 N GLU A 17 -0.519 -1.775 -5.075 1.00 0.00 N ATOM 239 CA GLU A 17 0.702 -2.499 -5.504 1.00 0.00 C ATOM 240 C GLU A 17 1.202 -1.842 -6.786 1.00 0.00 C ATOM 241 O GLU A 17 2.382 -1.621 -6.972 1.00 0.00 O ATOM 242 CB GLU A 17 0.360 -3.965 -5.786 1.00 0.00 C ATOM 243 CG GLU A 17 1.646 -4.791 -5.827 1.00 0.00 C ATOM 244 CD GLU A 17 1.965 -5.169 -7.275 1.00 0.00 C ATOM 245 OE1 GLU A 17 2.120 -4.268 -8.082 1.00 0.00 O ATOM 246 OE2 GLU A 17 2.048 -6.355 -7.552 1.00 0.00 O ATOM 0 H GLU A 17 -1.372 -2.334 -5.059 1.00 0.00 H new ATOM 0 HA GLU A 17 1.463 -2.459 -4.725 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.307 -4.349 -5.014 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.169 -4.050 -6.735 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.471 -4.221 -5.399 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.532 -5.690 -5.222 1.00 0.00 H new ATOM 253 N ASN A 18 0.296 -1.523 -7.670 1.00 0.00 N ATOM 254 CA ASN A 18 0.690 -0.869 -8.948 1.00 0.00 C ATOM 255 C ASN A 18 1.155 0.565 -8.673 1.00 0.00 C ATOM 256 O ASN A 18 1.861 1.156 -9.466 1.00 0.00 O ATOM 257 CB ASN A 18 -0.511 -0.843 -9.896 1.00 0.00 C ATOM 258 CG ASN A 18 -0.698 -2.227 -10.521 1.00 0.00 C ATOM 259 OD1 ASN A 18 0.212 -3.032 -10.526 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.848 -2.540 -11.051 1.00 0.00 N ATOM 0 H ASN A 18 -0.704 -1.689 -7.560 1.00 0.00 H new ATOM 0 HA ASN A 18 1.505 -1.430 -9.405 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.410 -0.553 -9.353 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.356 -0.098 -10.676 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.983 -3.460 -11.469 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.612 -1.864 -11.047 1.00 0.00 H new ATOM 267 N TYR A 19 0.773 1.134 -7.557 1.00 0.00 N ATOM 268 CA TYR A 19 1.210 2.522 -7.252 1.00 0.00 C ATOM 269 C TYR A 19 2.717 2.607 -7.456 1.00 0.00 C ATOM 270 O TYR A 19 3.211 3.415 -8.217 1.00 0.00 O ATOM 271 CB TYR A 19 0.871 2.856 -5.795 1.00 0.00 C ATOM 272 CG TYR A 19 1.406 4.225 -5.451 1.00 0.00 C ATOM 273 CD1 TYR A 19 2.756 4.387 -5.117 1.00 0.00 C ATOM 274 CD2 TYR A 19 0.550 5.333 -5.463 1.00 0.00 C ATOM 275 CE1 TYR A 19 3.250 5.657 -4.796 1.00 0.00 C ATOM 276 CE2 TYR A 19 1.044 6.603 -5.142 1.00 0.00 C ATOM 277 CZ TYR A 19 2.394 6.765 -4.809 1.00 0.00 C ATOM 278 OH TYR A 19 2.881 8.017 -4.492 1.00 0.00 O ATOM 0 H TYR A 19 0.181 0.697 -6.851 1.00 0.00 H new ATOM 0 HA TYR A 19 0.702 3.229 -7.907 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.209 2.829 -5.647 1.00 0.00 H new ATOM 0 HB3 TYR A 19 1.303 2.108 -5.130 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.416 3.532 -5.107 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.492 5.208 -5.720 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.291 5.782 -4.538 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.384 7.458 -5.151 1.00 0.00 H new ATOM 0 HH TYR A 19 2.156 8.674 -4.550 1.00 0.00 H new ATOM 288 N CYS A 20 3.444 1.755 -6.787 1.00 0.00 N ATOM 289 CA CYS A 20 4.929 1.746 -6.928 1.00 0.00 C ATOM 290 C CYS A 20 5.458 3.180 -7.028 1.00 0.00 C ATOM 291 O CYS A 20 4.782 4.127 -6.679 1.00 0.00 O ATOM 292 CB CYS A 20 5.309 0.961 -8.183 1.00 0.00 C ATOM 293 SG CYS A 20 4.776 -0.758 -7.991 1.00 0.00 S ATOM 0 H CYS A 20 3.070 1.058 -6.143 1.00 0.00 H new ATOM 0 HA CYS A 20 5.373 1.272 -6.052 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.839 1.405 -9.061 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.386 1.005 -8.342 1.00 0.00 H new ATOM 298 N ASN A 21 6.664 3.347 -7.497 1.00 0.00 N ATOM 299 CA ASN A 21 7.238 4.718 -7.617 1.00 0.00 C ATOM 300 C ASN A 21 8.739 4.615 -7.903 1.00 0.00 C ATOM 301 O ASN A 21 9.488 4.406 -6.963 1.00 0.00 O ATOM 302 CB ASN A 21 7.013 5.485 -6.309 1.00 0.00 C ATOM 303 CG ASN A 21 7.904 6.729 -6.278 1.00 0.00 C ATOM 304 OD1 ASN A 21 9.115 6.623 -6.273 1.00 0.00 O ATOM 305 ND2 ASN A 21 7.353 7.911 -6.256 1.00 0.00 N ATOM 306 OXT ASN A 21 9.113 4.749 -9.056 1.00 0.00 O ATOM 0 H ASN A 21 7.278 2.592 -7.803 1.00 0.00 H new ATOM 0 HA ASN A 21 6.748 5.249 -8.433 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.966 5.774 -6.222 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.239 4.844 -5.457 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.938 8.746 -6.235 1.00 0.00 H new ATOM 0 HD22 ASN A 21 6.337 8.000 -6.260 1.00 0.00 H new ATOM 383 N HIS B 5 -7.100 -6.504 4.659 1.00 0.00 N ATOM 384 CA HIS B 5 -6.009 -5.654 5.211 1.00 0.00 C ATOM 385 C HIS B 5 -6.449 -5.077 6.562 1.00 0.00 C ATOM 386 O HIS B 5 -6.351 -5.732 7.581 1.00 0.00 O ATOM 387 CB HIS B 5 -5.653 -4.513 4.242 1.00 0.00 C ATOM 388 CG HIS B 5 -6.768 -4.290 3.256 1.00 0.00 C ATOM 389 ND1 HIS B 5 -8.059 -3.984 3.655 1.00 0.00 N ATOM 390 CD2 HIS B 5 -6.799 -4.337 1.885 1.00 0.00 C ATOM 391 CE1 HIS B 5 -8.807 -3.862 2.544 1.00 0.00 C ATOM 392 NE2 HIS B 5 -8.088 -4.067 1.437 1.00 0.00 N ATOM 0 HA HIS B 5 -5.120 -6.271 5.346 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -5.467 -3.597 4.803 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -4.732 -4.754 3.710 1.00 0.00 H new ATOM 0 HD1 HIS B 5 -8.383 -3.872 4.616 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -5.952 -4.551 1.250 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -9.861 -3.627 2.547 1.00 0.00 H new ATOM 400 N LEU B 6 -6.939 -3.864 6.585 1.00 0.00 N ATOM 401 CA LEU B 6 -7.384 -3.267 7.879 1.00 0.00 C ATOM 402 C LEU B 6 -7.586 -1.756 7.717 1.00 0.00 C ATOM 403 O LEU B 6 -8.323 -1.141 8.462 1.00 0.00 O ATOM 404 CB LEU B 6 -6.325 -3.521 8.955 1.00 0.00 C ATOM 405 CG LEU B 6 -6.948 -4.309 10.108 1.00 0.00 C ATOM 406 CD1 LEU B 6 -6.058 -5.505 10.450 1.00 0.00 C ATOM 407 CD2 LEU B 6 -7.074 -3.401 11.333 1.00 0.00 C ATOM 0 H LEU B 6 -7.050 -3.264 5.768 1.00 0.00 H new ATOM 0 HA LEU B 6 -8.326 -3.728 8.175 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -5.487 -4.076 8.532 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -5.928 -2.574 9.320 1.00 0.00 H new ATOM 0 HG LEU B 6 -7.935 -4.665 9.814 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -6.503 -6.066 11.272 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -5.966 -6.151 9.577 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -5.070 -5.151 10.745 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -7.518 -3.960 12.156 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -6.086 -3.046 11.626 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -7.708 -2.548 11.090 1.00 0.00 H new ATOM 419 N CYS B 7 -6.943 -1.155 6.751 1.00 0.00 N ATOM 420 CA CYS B 7 -7.104 0.311 6.543 1.00 0.00 C ATOM 421 C CYS B 7 -6.296 1.078 7.593 1.00 0.00 C ATOM 422 O CYS B 7 -5.500 1.937 7.268 1.00 0.00 O ATOM 423 CB CYS B 7 -8.578 0.669 6.672 1.00 0.00 C ATOM 424 SG CYS B 7 -8.961 2.082 5.608 1.00 0.00 S ATOM 0 H CYS B 7 -6.312 -1.618 6.097 1.00 0.00 H new ATOM 0 HA CYS B 7 -6.742 0.581 5.551 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -9.195 -0.185 6.394 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -8.814 0.908 7.709 1.00 0.00 H new ATOM 429 N GLY B 8 -6.498 0.780 8.848 1.00 0.00 N ATOM 430 CA GLY B 8 -5.744 1.495 9.918 1.00 0.00 C ATOM 431 C GLY B 8 -4.280 1.650 9.501 1.00 0.00 C ATOM 432 O GLY B 8 -3.902 2.619 8.874 1.00 0.00 O ATOM 0 H GLY B 8 -7.153 0.072 9.179 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -6.187 2.475 10.096 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.809 0.941 10.854 1.00 0.00 H new ATOM 436 N SER B 9 -3.454 0.701 9.843 1.00 0.00 N ATOM 437 CA SER B 9 -2.016 0.793 9.464 1.00 0.00 C ATOM 438 C SER B 9 -1.689 -0.296 8.441 1.00 0.00 C ATOM 439 O SER B 9 -0.677 -0.249 7.771 1.00 0.00 O ATOM 440 CB SER B 9 -1.147 0.602 10.707 1.00 0.00 C ATOM 441 OG SER B 9 -1.484 1.590 11.672 1.00 0.00 O ATOM 0 H SER B 9 -3.712 -0.134 10.368 1.00 0.00 H new ATOM 0 HA SER B 9 -1.817 1.773 9.029 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.299 -0.395 11.122 1.00 0.00 H new ATOM 0 HB3 SER B 9 -0.092 0.680 10.443 1.00 0.00 H new ATOM 0 HG SER B 9 -0.930 1.469 12.471 1.00 0.00 H new ATOM 447 N HIS B 10 -2.539 -1.278 8.316 1.00 0.00 N ATOM 448 CA HIS B 10 -2.278 -2.370 7.342 1.00 0.00 C ATOM 449 C HIS B 10 -2.400 -1.828 5.916 1.00 0.00 C ATOM 450 O HIS B 10 -1.565 -2.085 5.072 1.00 0.00 O ATOM 451 CB HIS B 10 -3.298 -3.491 7.547 1.00 0.00 C ATOM 452 CG HIS B 10 -3.005 -4.209 8.836 1.00 0.00 C ATOM 453 ND1 HIS B 10 -2.848 -3.536 10.038 1.00 0.00 N ATOM 454 CD2 HIS B 10 -2.836 -5.540 9.126 1.00 0.00 C ATOM 455 CE1 HIS B 10 -2.597 -4.457 10.987 1.00 0.00 C ATOM 456 NE2 HIS B 10 -2.579 -5.694 10.485 1.00 0.00 N ATOM 0 H HIS B 10 -3.404 -1.370 8.848 1.00 0.00 H new ATOM 0 HA HIS B 10 -1.271 -2.758 7.497 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -4.307 -3.079 7.569 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -3.258 -4.190 6.712 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -2.894 -6.345 8.409 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -2.430 -4.224 12.028 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -2.413 -6.565 10.989 1.00 0.00 H new ATOM 464 N LEU B 11 -3.433 -1.078 5.638 1.00 0.00 N ATOM 465 CA LEU B 11 -3.597 -0.527 4.264 1.00 0.00 C ATOM 466 C LEU B 11 -2.392 0.351 3.927 1.00 0.00 C ATOM 467 O LEU B 11 -1.818 0.247 2.861 1.00 0.00 O ATOM 468 CB LEU B 11 -4.878 0.308 4.188 1.00 0.00 C ATOM 469 CG LEU B 11 -4.948 1.016 2.833 1.00 0.00 C ATOM 470 CD1 LEU B 11 -6.007 0.346 1.956 1.00 0.00 C ATOM 471 CD2 LEU B 11 -5.320 2.487 3.042 1.00 0.00 C ATOM 0 H LEU B 11 -4.166 -0.825 6.300 1.00 0.00 H new ATOM 0 HA LEU B 11 -3.665 -1.348 3.550 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -5.750 -0.332 4.321 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -4.895 1.041 4.994 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.976 0.951 2.343 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -6.054 0.852 0.992 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -5.744 -0.701 1.804 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -6.978 0.408 2.447 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -5.370 2.990 2.077 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -6.290 2.550 3.535 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -4.565 2.968 3.664 1.00 0.00 H new ATOM 483 N VAL B 12 -1.995 1.212 4.825 1.00 0.00 N ATOM 484 CA VAL B 12 -0.820 2.080 4.540 1.00 0.00 C ATOM 485 C VAL B 12 0.437 1.220 4.540 1.00 0.00 C ATOM 486 O VAL B 12 1.226 1.255 3.617 1.00 0.00 O ATOM 487 CB VAL B 12 -0.705 3.167 5.611 1.00 0.00 C ATOM 488 CG1 VAL B 12 0.564 3.987 5.371 1.00 0.00 C ATOM 489 CG2 VAL B 12 -1.926 4.086 5.537 1.00 0.00 C ATOM 0 H VAL B 12 -2.431 1.350 5.737 1.00 0.00 H new ATOM 0 HA VAL B 12 -0.941 2.557 3.568 1.00 0.00 H new ATOM 0 HB VAL B 12 -0.657 2.703 6.596 1.00 0.00 H new ATOM 0 HG11 VAL B 12 0.646 4.761 6.134 1.00 0.00 H new ATOM 0 HG12 VAL B 12 1.435 3.333 5.422 1.00 0.00 H new ATOM 0 HG13 VAL B 12 0.516 4.451 4.386 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -1.845 4.861 6.300 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.973 4.550 4.552 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.831 3.503 5.707 1.00 0.00 H new ATOM 499 N GLU B 13 0.617 0.426 5.553 1.00 0.00 N ATOM 500 CA GLU B 13 1.806 -0.458 5.589 1.00 0.00 C ATOM 501 C GLU B 13 1.766 -1.347 4.350 1.00 0.00 C ATOM 502 O GLU B 13 2.782 -1.775 3.840 1.00 0.00 O ATOM 503 CB GLU B 13 1.770 -1.325 6.850 1.00 0.00 C ATOM 504 CG GLU B 13 3.070 -2.124 6.957 1.00 0.00 C ATOM 505 CD GLU B 13 3.140 -2.806 8.324 1.00 0.00 C ATOM 506 OE1 GLU B 13 2.094 -3.171 8.837 1.00 0.00 O ATOM 507 OE2 GLU B 13 4.238 -2.952 8.836 1.00 0.00 O ATOM 0 H GLU B 13 -0.007 0.352 6.356 1.00 0.00 H new ATOM 0 HA GLU B 13 2.720 0.135 5.603 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.643 -0.697 7.732 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.916 -2.002 6.815 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.117 -2.870 6.164 1.00 0.00 H new ATOM 0 HG3 GLU B 13 3.927 -1.464 6.824 1.00 0.00 H new ATOM 514 N ALA B 14 0.585 -1.629 3.865 1.00 0.00 N ATOM 515 CA ALA B 14 0.458 -2.491 2.661 1.00 0.00 C ATOM 516 C ALA B 14 0.993 -1.747 1.439 1.00 0.00 C ATOM 517 O ALA B 14 1.766 -2.275 0.667 1.00 0.00 O ATOM 518 CB ALA B 14 -1.013 -2.847 2.439 1.00 0.00 C ATOM 0 H ALA B 14 -0.297 -1.297 4.255 1.00 0.00 H new ATOM 0 HA ALA B 14 1.034 -3.405 2.809 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -1.105 -3.479 1.556 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -1.393 -3.382 3.309 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -1.590 -1.934 2.293 1.00 0.00 H new ATOM 524 N LEU B 15 0.592 -0.520 1.262 1.00 0.00 N ATOM 525 CA LEU B 15 1.085 0.255 0.090 1.00 0.00 C ATOM 526 C LEU B 15 2.601 0.391 0.185 1.00 0.00 C ATOM 527 O LEU B 15 3.302 0.348 -0.807 1.00 0.00 O ATOM 528 CB LEU B 15 0.443 1.645 0.083 1.00 0.00 C ATOM 529 CG LEU B 15 0.906 2.434 -1.150 1.00 0.00 C ATOM 530 CD1 LEU B 15 2.329 2.949 -0.931 1.00 0.00 C ATOM 531 CD2 LEU B 15 0.880 1.529 -2.386 1.00 0.00 C ATOM 0 H LEU B 15 -0.053 -0.022 1.875 1.00 0.00 H new ATOM 0 HA LEU B 15 0.819 -0.264 -0.831 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.643 1.552 0.078 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.713 2.183 0.991 1.00 0.00 H new ATOM 0 HG LEU B 15 0.233 3.278 -1.303 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.653 3.508 -1.809 1.00 0.00 H new ATOM 0 HD12 LEU B 15 2.350 3.601 -0.058 1.00 0.00 H new ATOM 0 HD13 LEU B 15 3.000 2.106 -0.770 1.00 0.00 H new ATOM 0 HD21 LEU B 15 1.209 2.094 -3.258 1.00 0.00 H new ATOM 0 HD22 LEU B 15 1.547 0.681 -2.230 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.135 1.167 -2.551 1.00 0.00 H new ATOM 543 N TYR B 16 3.116 0.552 1.371 1.00 0.00 N ATOM 544 CA TYR B 16 4.588 0.686 1.521 1.00 0.00 C ATOM 545 C TYR B 16 5.248 -0.652 1.199 1.00 0.00 C ATOM 546 O TYR B 16 6.151 -0.736 0.390 1.00 0.00 O ATOM 547 CB TYR B 16 4.920 1.084 2.961 1.00 0.00 C ATOM 548 CG TYR B 16 5.225 2.562 3.016 1.00 0.00 C ATOM 549 CD1 TYR B 16 6.481 3.033 2.614 1.00 0.00 C ATOM 550 CD2 TYR B 16 4.253 3.461 3.470 1.00 0.00 C ATOM 551 CE1 TYR B 16 6.764 4.404 2.665 1.00 0.00 C ATOM 552 CE2 TYR B 16 4.535 4.831 3.521 1.00 0.00 C ATOM 553 CZ TYR B 16 5.791 5.303 3.119 1.00 0.00 C ATOM 554 OH TYR B 16 6.069 6.653 3.169 1.00 0.00 O ATOM 0 H TYR B 16 2.582 0.596 2.239 1.00 0.00 H new ATOM 0 HA TYR B 16 4.958 1.452 0.839 1.00 0.00 H new ATOM 0 HB2 TYR B 16 4.082 0.850 3.617 1.00 0.00 H new ATOM 0 HB3 TYR B 16 5.775 0.511 3.320 1.00 0.00 H new ATOM 0 HD1 TYR B 16 7.231 2.339 2.265 1.00 0.00 H new ATOM 0 HD2 TYR B 16 3.285 3.097 3.781 1.00 0.00 H new ATOM 0 HE1 TYR B 16 7.732 4.768 2.354 1.00 0.00 H new ATOM 0 HE2 TYR B 16 3.784 5.524 3.870 1.00 0.00 H new ATOM 0 HH TYR B 16 5.286 7.136 3.506 1.00 0.00 H new ATOM 564 N LEU B 17 4.798 -1.699 1.825 1.00 0.00 N ATOM 565 CA LEU B 17 5.388 -3.039 1.560 1.00 0.00 C ATOM 566 C LEU B 17 5.004 -3.520 0.160 1.00 0.00 C ATOM 567 O LEU B 17 5.807 -4.086 -0.554 1.00 0.00 O ATOM 568 CB LEU B 17 4.878 -4.037 2.602 1.00 0.00 C ATOM 569 CG LEU B 17 6.060 -4.597 3.394 1.00 0.00 C ATOM 570 CD1 LEU B 17 6.884 -3.444 3.970 1.00 0.00 C ATOM 571 CD2 LEU B 17 5.538 -5.470 4.538 1.00 0.00 C ATOM 0 H LEU B 17 4.044 -1.686 2.512 1.00 0.00 H new ATOM 0 HA LEU B 17 6.474 -2.966 1.622 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.174 -3.548 3.276 1.00 0.00 H new ATOM 0 HB3 LEU B 17 4.339 -4.847 2.111 1.00 0.00 H new ATOM 0 HG LEU B 17 6.687 -5.196 2.734 1.00 0.00 H new ATOM 0 HD11 LEU B 17 7.726 -3.845 4.534 1.00 0.00 H new ATOM 0 HD12 LEU B 17 7.256 -2.821 3.157 1.00 0.00 H new ATOM 0 HD13 LEU B 17 6.258 -2.844 4.630 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.380 -5.870 5.104 1.00 0.00 H new ATOM 0 HD22 LEU B 17 4.911 -4.870 5.197 1.00 0.00 H new ATOM 0 HD23 LEU B 17 4.952 -6.293 4.129 1.00 0.00 H new ATOM 583 N VAL B 18 3.776 -3.320 -0.229 1.00 0.00 N ATOM 584 CA VAL B 18 3.338 -3.790 -1.573 1.00 0.00 C ATOM 585 C VAL B 18 4.213 -3.162 -2.660 1.00 0.00 C ATOM 586 O VAL B 18 4.711 -3.844 -3.534 1.00 0.00 O ATOM 587 CB VAL B 18 1.863 -3.429 -1.795 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.730 -1.962 -2.209 1.00 0.00 C ATOM 589 CG2 VAL B 18 1.288 -4.319 -2.896 1.00 0.00 C ATOM 0 H VAL B 18 3.058 -2.852 0.324 1.00 0.00 H new ATOM 0 HA VAL B 18 3.445 -4.873 -1.626 1.00 0.00 H new ATOM 0 HB VAL B 18 1.316 -3.584 -0.865 1.00 0.00 H new ATOM 0 HG11 VAL B 18 0.678 -1.721 -2.363 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.137 -1.324 -1.425 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.280 -1.794 -3.135 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.240 -4.067 -3.058 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.846 -4.162 -3.819 1.00 0.00 H new ATOM 0 HG23 VAL B 18 1.368 -5.364 -2.598 1.00 0.00 H new ATOM 599 N CYS B 19 4.415 -1.876 -2.616 1.00 0.00 N ATOM 600 CA CYS B 19 5.271 -1.231 -3.653 1.00 0.00 C ATOM 601 C CYS B 19 5.586 0.202 -3.236 1.00 0.00 C ATOM 602 O CYS B 19 5.734 1.079 -4.060 1.00 0.00 O ATOM 603 CB CYS B 19 4.540 -1.222 -4.999 1.00 0.00 C ATOM 604 SG CYS B 19 5.748 -1.400 -6.338 1.00 0.00 S ATOM 0 H CYS B 19 4.028 -1.246 -1.913 1.00 0.00 H new ATOM 0 HA CYS B 19 6.199 -1.794 -3.752 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.815 -2.035 -5.037 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.983 -0.292 -5.117 1.00 0.00 H new ATOM 609 N GLY B 20 5.695 0.455 -1.964 1.00 0.00 N ATOM 610 CA GLY B 20 6.005 1.846 -1.525 1.00 0.00 C ATOM 611 C GLY B 20 7.441 1.912 -1.003 1.00 0.00 C ATOM 612 O GLY B 20 8.261 2.647 -1.513 1.00 0.00 O ATOM 0 H GLY B 20 5.585 -0.230 -1.216 1.00 0.00 H new ATOM 0 HA2 GLY B 20 5.878 2.538 -2.358 1.00 0.00 H new ATOM 0 HA3 GLY B 20 5.309 2.155 -0.745 1.00 0.00 H new ATOM 616 N GLU B 21 7.753 1.148 0.007 1.00 0.00 N ATOM 617 CA GLU B 21 9.139 1.171 0.554 1.00 0.00 C ATOM 618 C GLU B 21 10.140 1.149 -0.603 1.00 0.00 C ATOM 619 O GLU B 21 11.228 1.680 -0.506 1.00 0.00 O ATOM 620 CB GLU B 21 9.357 -0.058 1.440 1.00 0.00 C ATOM 621 CG GLU B 21 9.412 0.373 2.907 1.00 0.00 C ATOM 622 CD GLU B 21 10.072 -0.729 3.738 1.00 0.00 C ATOM 623 OE1 GLU B 21 9.421 -1.733 3.978 1.00 0.00 O ATOM 624 OE2 GLU B 21 11.216 -0.550 4.121 1.00 0.00 O ATOM 0 H GLU B 21 7.110 0.510 0.476 1.00 0.00 H new ATOM 0 HA GLU B 21 9.284 2.075 1.145 1.00 0.00 H new ATOM 0 HB2 GLU B 21 8.550 -0.775 1.291 1.00 0.00 H new ATOM 0 HB3 GLU B 21 10.284 -0.560 1.162 1.00 0.00 H new ATOM 0 HG2 GLU B 21 9.974 1.302 3.003 1.00 0.00 H new ATOM 0 HG3 GLU B 21 8.406 0.569 3.277 1.00 0.00 H new ATOM 631 N ARG B 22 9.780 0.534 -1.697 1.00 0.00 N ATOM 632 CA ARG B 22 10.705 0.472 -2.857 1.00 0.00 C ATOM 633 C ARG B 22 10.667 1.797 -3.621 1.00 0.00 C ATOM 634 O ARG B 22 11.671 2.268 -4.117 1.00 0.00 O ATOM 635 CB ARG B 22 10.278 -0.665 -3.788 1.00 0.00 C ATOM 636 CG ARG B 22 10.834 -1.990 -3.264 1.00 0.00 C ATOM 637 CD ARG B 22 12.361 -1.919 -3.212 1.00 0.00 C ATOM 638 NE ARG B 22 12.931 -3.259 -3.526 1.00 0.00 N ATOM 639 CZ ARG B 22 12.472 -4.320 -2.922 1.00 0.00 C ATOM 640 NH1 ARG B 22 12.438 -4.366 -1.618 1.00 0.00 N ATOM 641 NH2 ARG B 22 12.046 -5.336 -3.621 1.00 0.00 N ATOM 0 H ARG B 22 8.881 0.071 -1.835 1.00 0.00 H new ATOM 0 HA ARG B 22 11.719 0.292 -2.500 1.00 0.00 H new ATOM 0 HB2 ARG B 22 9.191 -0.712 -3.846 1.00 0.00 H new ATOM 0 HB3 ARG B 22 10.644 -0.479 -4.798 1.00 0.00 H new ATOM 0 HG2 ARG B 22 10.435 -2.196 -2.271 1.00 0.00 H new ATOM 0 HG3 ARG B 22 10.519 -2.809 -3.910 1.00 0.00 H new ATOM 0 HD2 ARG B 22 12.726 -1.180 -3.926 1.00 0.00 H new ATOM 0 HD3 ARG B 22 12.687 -1.596 -2.224 1.00 0.00 H new ATOM 0 HE ARG B 22 13.680 -3.347 -4.213 1.00 0.00 H new ATOM 0 HH11 ARG B 22 12.770 -3.572 -1.071 1.00 0.00 H new ATOM 0 HH12 ARG B 22 12.079 -5.196 -1.146 1.00 0.00 H new ATOM 0 HH21 ARG B 22 12.072 -5.301 -4.640 1.00 0.00 H new ATOM 0 HH22 ARG B 22 11.687 -6.166 -3.148 1.00 0.00 H new ATOM 655 N GLY B 23 9.515 2.398 -3.725 1.00 0.00 N ATOM 656 CA GLY B 23 9.411 3.690 -4.462 1.00 0.00 C ATOM 657 C GLY B 23 9.066 4.816 -3.487 1.00 0.00 C ATOM 658 O GLY B 23 8.497 5.822 -3.862 1.00 0.00 O ATOM 0 H GLY B 23 8.640 2.051 -3.332 1.00 0.00 H new ATOM 0 HA2 GLY B 23 10.353 3.909 -4.966 1.00 0.00 H new ATOM 0 HA3 GLY B 23 8.645 3.618 -5.234 1.00 0.00 H new ATOM 662 N PHE B 24 9.406 4.658 -2.237 1.00 0.00 N ATOM 663 CA PHE B 24 9.097 5.723 -1.241 1.00 0.00 C ATOM 664 C PHE B 24 10.394 6.180 -0.571 1.00 0.00 C ATOM 665 O PHE B 24 10.868 7.276 -0.795 1.00 0.00 O ATOM 666 CB PHE B 24 8.141 5.169 -0.181 1.00 0.00 C ATOM 667 CG PHE B 24 6.717 5.325 -0.656 1.00 0.00 C ATOM 668 CD1 PHE B 24 6.320 4.764 -1.876 1.00 0.00 C ATOM 669 CD2 PHE B 24 5.792 6.031 0.122 1.00 0.00 C ATOM 670 CE1 PHE B 24 4.999 4.909 -2.317 1.00 0.00 C ATOM 671 CE2 PHE B 24 4.471 6.176 -0.319 1.00 0.00 C ATOM 672 CZ PHE B 24 4.075 5.615 -1.539 1.00 0.00 C ATOM 0 H PHE B 24 9.884 3.838 -1.863 1.00 0.00 H new ATOM 0 HA PHE B 24 8.628 6.569 -1.744 1.00 0.00 H new ATOM 0 HB2 PHE B 24 8.360 4.118 0.007 1.00 0.00 H new ATOM 0 HB3 PHE B 24 8.281 5.698 0.762 1.00 0.00 H new ATOM 0 HD1 PHE B 24 7.033 4.219 -2.477 1.00 0.00 H new ATOM 0 HD2 PHE B 24 6.097 6.464 1.063 1.00 0.00 H new ATOM 0 HE1 PHE B 24 4.693 4.476 -3.258 1.00 0.00 H new ATOM 0 HE2 PHE B 24 3.758 6.721 0.282 1.00 0.00 H new ATOM 0 HZ PHE B 24 3.056 5.727 -1.880 1.00 0.00 H new