USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 304 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 5 GLN :FLIP amide:sc= -1.4 F(o=-3.1,f=-2) USER MOD Set 1.2: A 15 GLN :FLIP amide:sc= -0.553 F(o=-3.1,f=-2) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -1.86! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.365 K(o=-0.36,f=-1.6!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : B 5 HIS : no HD1:sc= -0.632 X(o=-0.63,f=-0.62) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 15:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 0.142 -3.026 11.126 1.00 0.00 N ATOM 11 CA ILE A 2 -0.432 -2.705 9.789 1.00 0.00 C ATOM 12 C ILE A 2 -0.883 -3.995 9.104 1.00 0.00 C ATOM 13 O ILE A 2 -1.932 -4.050 8.491 1.00 0.00 O ATOM 14 CB ILE A 2 0.629 -2.017 8.930 1.00 0.00 C ATOM 15 CG1 ILE A 2 0.003 -1.582 7.604 1.00 0.00 C ATOM 16 CG2 ILE A 2 1.778 -2.989 8.657 1.00 0.00 C ATOM 17 CD1 ILE A 2 1.079 -0.959 6.713 1.00 0.00 C ATOM 0 HA ILE A 2 -1.287 -2.041 9.912 1.00 0.00 H new ATOM 0 HB ILE A 2 1.013 -1.144 9.457 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.447 -2.439 7.104 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.796 -0.863 7.785 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.533 -2.497 8.044 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.223 -3.300 9.602 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.397 -3.864 8.130 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.634 -0.649 5.768 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.509 -0.091 7.214 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.862 -1.692 6.522 1.00 0.00 H new ATOM 29 N VAL A 3 -0.099 -5.035 9.201 1.00 0.00 N ATOM 30 CA VAL A 3 -0.483 -6.320 8.554 1.00 0.00 C ATOM 31 C VAL A 3 -1.410 -7.106 9.484 1.00 0.00 C ATOM 32 O VAL A 3 -2.218 -7.899 9.045 1.00 0.00 O ATOM 33 CB VAL A 3 0.774 -7.145 8.273 1.00 0.00 C ATOM 34 CG1 VAL A 3 0.512 -8.091 7.101 1.00 0.00 C ATOM 35 CG2 VAL A 3 1.930 -6.205 7.922 1.00 0.00 C ATOM 0 H VAL A 3 0.790 -5.049 9.700 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.000 -6.113 7.617 1.00 0.00 H new ATOM 0 HB VAL A 3 1.033 -7.727 9.157 1.00 0.00 H new ATOM 0 HG11 VAL A 3 1.408 -8.679 6.901 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.312 -8.759 7.350 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.254 -7.510 6.215 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.827 -6.791 7.721 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.671 -5.624 7.037 1.00 0.00 H new ATOM 0 HG23 VAL A 3 2.117 -5.530 8.757 1.00 0.00 H new ATOM 45 N GLU A 4 -1.300 -6.893 10.766 1.00 0.00 N ATOM 46 CA GLU A 4 -2.177 -7.630 11.719 1.00 0.00 C ATOM 47 C GLU A 4 -3.512 -6.896 11.860 1.00 0.00 C ATOM 48 O GLU A 4 -4.494 -7.454 12.310 1.00 0.00 O ATOM 49 CB GLU A 4 -1.490 -7.713 13.085 1.00 0.00 C ATOM 50 CG GLU A 4 -1.699 -9.108 13.680 1.00 0.00 C ATOM 51 CD GLU A 4 -0.484 -9.492 14.525 1.00 0.00 C ATOM 52 OE1 GLU A 4 0.278 -8.605 14.869 1.00 0.00 O ATOM 53 OE2 GLU A 4 -0.336 -10.669 14.813 1.00 0.00 O ATOM 0 H GLU A 4 -0.642 -6.242 11.195 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.357 -8.637 11.342 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.425 -7.507 12.981 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.897 -6.956 13.755 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -2.600 -9.122 14.293 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.845 -9.837 12.882 1.00 0.00 H new ATOM 60 N GLN A 5 -3.557 -5.647 11.481 1.00 0.00 N ATOM 61 CA GLN A 5 -4.831 -4.878 11.592 1.00 0.00 C ATOM 62 C GLN A 5 -5.396 -4.622 10.193 1.00 0.00 C ATOM 63 O GLN A 5 -6.036 -3.620 9.945 1.00 0.00 O ATOM 64 CB GLN A 5 -4.561 -3.542 12.289 1.00 0.00 C ATOM 65 CG GLN A 5 -5.740 -3.192 13.201 1.00 0.00 C ATOM 66 CD GLN A 5 -6.896 -2.646 12.361 1.00 0.00 C ATOM 67 OE1 GLN A 5 -6.692 -1.620 11.582 1.00 0.00 O flip ATOM 68 NE2 GLN A 5 -7.996 -3.158 12.415 1.00 0.00 N flip ATOM 0 H GLN A 5 -2.767 -5.126 11.100 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.553 -5.451 12.174 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.642 -3.604 12.873 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.416 -2.756 11.548 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.063 -4.076 13.750 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -5.433 -2.452 13.940 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -8.156 -3.960 13.024 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -8.760 -2.786 11.851 1.00 0.00 H new ATOM 77 N CYS A 6 -5.161 -5.522 9.278 1.00 0.00 N ATOM 78 CA CYS A 6 -5.681 -5.335 7.893 1.00 0.00 C ATOM 79 C CYS A 6 -6.009 -6.700 7.288 1.00 0.00 C ATOM 80 O CYS A 6 -7.130 -6.966 6.900 1.00 0.00 O ATOM 81 CB CYS A 6 -4.617 -4.647 7.037 1.00 0.00 C ATOM 82 SG CYS A 6 -4.446 -2.922 7.554 1.00 0.00 S ATOM 0 H CYS A 6 -4.631 -6.380 9.429 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.580 -4.719 7.922 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.663 -5.164 7.139 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.895 -4.696 5.984 1.00 0.00 H new ATOM 87 N CYS A 7 -5.037 -7.566 7.205 1.00 0.00 N ATOM 88 CA CYS A 7 -5.282 -8.915 6.625 1.00 0.00 C ATOM 89 C CYS A 7 -6.473 -9.569 7.329 1.00 0.00 C ATOM 90 O CYS A 7 -7.398 -10.042 6.697 1.00 0.00 O ATOM 91 CB CYS A 7 -4.033 -9.776 6.814 1.00 0.00 C ATOM 92 SG CYS A 7 -4.332 -11.433 6.151 1.00 0.00 S ATOM 0 H CYS A 7 -4.080 -7.396 7.515 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.504 -8.823 5.562 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.183 -9.318 6.307 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.778 -9.837 7.872 1.00 0.00 H new ATOM 97 N THR A 8 -6.464 -9.601 8.635 1.00 0.00 N ATOM 98 CA THR A 8 -7.599 -10.224 9.370 1.00 0.00 C ATOM 99 C THR A 8 -8.842 -9.345 9.215 1.00 0.00 C ATOM 100 O THR A 8 -9.951 -9.829 9.108 1.00 0.00 O ATOM 101 CB THR A 8 -7.245 -10.348 10.852 1.00 0.00 C ATOM 102 OG1 THR A 8 -8.336 -10.927 11.552 1.00 0.00 O ATOM 103 CG2 THR A 8 -6.946 -8.962 11.420 1.00 0.00 C ATOM 0 H THR A 8 -5.721 -9.223 9.222 1.00 0.00 H new ATOM 0 HA THR A 8 -7.797 -11.216 8.963 1.00 0.00 H new ATOM 0 HB THR A 8 -6.366 -10.983 10.966 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.109 -11.008 12.502 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.693 -9.049 12.477 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.107 -8.521 10.881 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.824 -8.326 11.308 1.00 0.00 H new ATOM 111 N SER A 9 -8.661 -8.053 9.196 1.00 0.00 N ATOM 112 CA SER A 9 -9.823 -7.137 9.043 1.00 0.00 C ATOM 113 C SER A 9 -9.482 -6.064 8.008 1.00 0.00 C ATOM 114 O SER A 9 -8.682 -5.184 8.254 1.00 0.00 O ATOM 115 CB SER A 9 -10.130 -6.472 10.385 1.00 0.00 C ATOM 116 OG SER A 9 -8.997 -6.586 11.236 1.00 0.00 O ATOM 0 H SER A 9 -7.755 -7.592 9.280 1.00 0.00 H new ATOM 0 HA SER A 9 -10.695 -7.702 8.713 1.00 0.00 H new ATOM 0 HB2 SER A 9 -10.382 -5.422 10.234 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.996 -6.944 10.848 1.00 0.00 H new ATOM 0 HG SER A 9 -9.190 -6.159 12.097 1.00 0.00 H new ATOM 122 N ILE A 10 -10.078 -6.133 6.848 1.00 0.00 N ATOM 123 CA ILE A 10 -9.781 -5.119 5.799 1.00 0.00 C ATOM 124 C ILE A 10 -9.750 -3.725 6.432 1.00 0.00 C ATOM 125 O ILE A 10 -10.743 -3.235 6.932 1.00 0.00 O ATOM 126 CB ILE A 10 -10.861 -5.177 4.712 1.00 0.00 C ATOM 127 CG1 ILE A 10 -10.373 -4.432 3.465 1.00 0.00 C ATOM 128 CG2 ILE A 10 -12.149 -4.529 5.224 1.00 0.00 C ATOM 129 CD1 ILE A 10 -10.209 -2.944 3.783 1.00 0.00 C ATOM 0 H ILE A 10 -10.756 -6.847 6.583 1.00 0.00 H new ATOM 0 HA ILE A 10 -8.810 -5.329 5.350 1.00 0.00 H new ATOM 0 HB ILE A 10 -11.060 -6.219 4.459 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -9.423 -4.849 3.129 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -11.085 -4.563 2.650 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -12.912 -4.573 4.447 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -12.499 -5.063 6.107 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -11.955 -3.488 5.483 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -9.862 -2.418 2.894 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -11.168 -2.531 4.098 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -9.481 -2.821 4.585 1.00 0.00 H new ATOM 141 N CYS A 11 -8.613 -3.085 6.414 1.00 0.00 N ATOM 142 CA CYS A 11 -8.514 -1.724 7.011 1.00 0.00 C ATOM 143 C CYS A 11 -8.700 -0.676 5.904 1.00 0.00 C ATOM 144 O CYS A 11 -9.648 -0.732 5.147 1.00 0.00 O ATOM 145 CB CYS A 11 -7.145 -1.566 7.677 1.00 0.00 C ATOM 146 SG CYS A 11 -5.844 -1.940 6.476 1.00 0.00 S ATOM 0 H CYS A 11 -7.748 -3.446 6.011 1.00 0.00 H new ATOM 0 HA CYS A 11 -9.289 -1.583 7.764 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.027 -0.550 8.053 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.066 -2.234 8.534 1.00 0.00 H new ATOM 151 N SER A 12 -7.811 0.278 5.793 1.00 0.00 N ATOM 152 CA SER A 12 -7.966 1.307 4.727 1.00 0.00 C ATOM 153 C SER A 12 -6.590 1.866 4.357 1.00 0.00 C ATOM 154 O SER A 12 -5.597 1.573 4.993 1.00 0.00 O ATOM 155 CB SER A 12 -8.859 2.439 5.234 1.00 0.00 C ATOM 156 OG SER A 12 -8.659 2.607 6.631 1.00 0.00 O ATOM 0 H SER A 12 -6.991 0.387 6.390 1.00 0.00 H new ATOM 0 HA SER A 12 -8.423 0.854 3.847 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.626 3.365 4.708 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.905 2.211 5.030 1.00 0.00 H new ATOM 0 HG SER A 12 -9.229 3.334 6.958 1.00 0.00 H new ATOM 162 N LEU A 13 -6.525 2.668 3.331 1.00 0.00 N ATOM 163 CA LEU A 13 -5.214 3.245 2.922 1.00 0.00 C ATOM 164 C LEU A 13 -4.825 4.369 3.885 1.00 0.00 C ATOM 165 O LEU A 13 -3.780 4.976 3.756 1.00 0.00 O ATOM 166 CB LEU A 13 -5.325 3.805 1.503 1.00 0.00 C ATOM 167 CG LEU A 13 -4.510 2.931 0.549 1.00 0.00 C ATOM 168 CD1 LEU A 13 -5.435 2.318 -0.502 1.00 0.00 C ATOM 169 CD2 LEU A 13 -3.449 3.790 -0.143 1.00 0.00 C ATOM 0 H LEU A 13 -7.321 2.949 2.759 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.452 2.466 2.948 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.369 3.829 1.190 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.960 4.832 1.475 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.025 2.133 1.111 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.852 1.695 -1.181 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.192 1.708 -0.009 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.922 3.113 -1.067 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.866 3.170 -0.824 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.936 4.587 -0.705 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.788 4.226 0.606 1.00 0.00 H new ATOM 181 N TYR A 14 -5.655 4.651 4.852 1.00 0.00 N ATOM 182 CA TYR A 14 -5.330 5.732 5.824 1.00 0.00 C ATOM 183 C TYR A 14 -4.336 5.203 6.860 1.00 0.00 C ATOM 184 O TYR A 14 -3.825 5.944 7.676 1.00 0.00 O ATOM 185 CB TYR A 14 -6.610 6.182 6.530 1.00 0.00 C ATOM 186 CG TYR A 14 -6.283 7.269 7.528 1.00 0.00 C ATOM 187 CD1 TYR A 14 -5.915 8.543 7.079 1.00 0.00 C ATOM 188 CD2 TYR A 14 -6.351 7.004 8.900 1.00 0.00 C ATOM 189 CE1 TYR A 14 -5.614 9.551 8.003 1.00 0.00 C ATOM 190 CE2 TYR A 14 -6.051 8.012 9.824 1.00 0.00 C ATOM 191 CZ TYR A 14 -5.682 9.285 9.375 1.00 0.00 C ATOM 192 OH TYR A 14 -5.384 10.279 10.286 1.00 0.00 O ATOM 0 H TYR A 14 -6.545 4.179 5.011 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.889 6.577 5.295 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -7.330 6.550 5.799 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -7.074 5.336 7.037 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.863 8.748 6.020 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -6.635 6.021 9.246 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -5.329 10.534 7.657 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -6.104 7.807 10.883 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.481 9.929 11.196 1.00 0.00 H new ATOM 202 N GLN A 15 -4.058 3.928 6.837 1.00 0.00 N ATOM 203 CA GLN A 15 -3.100 3.358 7.824 1.00 0.00 C ATOM 204 C GLN A 15 -1.703 3.289 7.205 1.00 0.00 C ATOM 205 O GLN A 15 -0.706 3.405 7.889 1.00 0.00 O ATOM 206 CB GLN A 15 -3.550 1.954 8.225 1.00 0.00 C ATOM 207 CG GLN A 15 -3.306 1.757 9.722 1.00 0.00 C ATOM 208 CD GLN A 15 -3.832 0.387 10.156 1.00 0.00 C ATOM 209 OE1 GLN A 15 -3.792 -0.611 9.317 1.00 0.00 O flip ATOM 210 NE2 GLN A 15 -4.286 0.225 11.271 1.00 0.00 N flip ATOM 0 H GLN A 15 -4.453 3.258 6.178 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.073 3.996 8.708 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -4.607 1.818 7.996 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -3.001 1.206 7.653 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.241 1.833 9.939 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.804 2.544 10.288 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.317 1.005 11.927 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.636 -0.691 11.551 1.00 0.00 H new ATOM 219 N LEU A 16 -1.623 3.106 5.917 1.00 0.00 N ATOM 220 CA LEU A 16 -0.282 3.037 5.264 1.00 0.00 C ATOM 221 C LEU A 16 0.115 4.431 4.778 1.00 0.00 C ATOM 222 O LEU A 16 1.280 4.770 4.723 1.00 0.00 O ATOM 223 CB LEU A 16 -0.295 2.064 4.070 1.00 0.00 C ATOM 224 CG LEU A 16 -1.725 1.799 3.588 1.00 0.00 C ATOM 225 CD1 LEU A 16 -1.681 1.273 2.152 1.00 0.00 C ATOM 226 CD2 LEU A 16 -2.383 0.750 4.488 1.00 0.00 C ATOM 0 H LEU A 16 -2.421 3.002 5.290 1.00 0.00 H new ATOM 0 HA LEU A 16 0.440 2.673 5.995 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.296 2.478 3.253 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.175 1.124 4.358 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.300 2.724 3.627 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.696 1.082 1.803 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.209 2.014 1.507 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.107 0.347 2.121 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.400 0.562 4.144 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.809 -0.176 4.447 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.409 1.116 5.514 1.00 0.00 H new ATOM 238 N GLU A 17 -0.844 5.242 4.429 1.00 0.00 N ATOM 239 CA GLU A 17 -0.519 6.614 3.949 1.00 0.00 C ATOM 240 C GLU A 17 0.436 7.293 4.932 1.00 0.00 C ATOM 241 O GLU A 17 1.151 8.211 4.584 1.00 0.00 O ATOM 242 CB GLU A 17 -1.805 7.432 3.847 1.00 0.00 C ATOM 243 CG GLU A 17 -2.199 7.566 2.379 1.00 0.00 C ATOM 244 CD GLU A 17 -3.391 8.516 2.254 1.00 0.00 C ATOM 245 OE1 GLU A 17 -4.425 8.215 2.829 1.00 0.00 O ATOM 246 OE2 GLU A 17 -3.251 9.527 1.587 1.00 0.00 O ATOM 0 H GLU A 17 -1.838 5.015 4.455 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.044 6.550 2.970 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.604 6.947 4.408 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -1.659 8.418 4.288 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.357 7.944 1.799 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.455 6.589 1.970 1.00 0.00 H new ATOM 253 N ASN A 18 0.456 6.848 6.159 1.00 0.00 N ATOM 254 CA ASN A 18 1.368 7.468 7.158 1.00 0.00 C ATOM 255 C ASN A 18 2.657 6.654 7.222 1.00 0.00 C ATOM 256 O ASN A 18 3.728 7.179 7.454 1.00 0.00 O ATOM 257 CB ASN A 18 0.695 7.477 8.532 1.00 0.00 C ATOM 258 CG ASN A 18 0.708 8.898 9.098 1.00 0.00 C ATOM 259 OD1 ASN A 18 0.659 9.860 8.359 1.00 0.00 O ATOM 260 ND2 ASN A 18 0.775 9.070 10.390 1.00 0.00 N ATOM 0 H ASN A 18 -0.119 6.083 6.511 1.00 0.00 H new ATOM 0 HA ASN A 18 1.594 8.494 6.866 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.330 7.117 8.449 1.00 0.00 H new ATOM 0 HB3 ASN A 18 1.217 6.800 9.209 1.00 0.00 H new ATOM 0 HD21 ASN A 18 0.786 10.013 10.779 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.816 8.262 11.011 1.00 0.00 H new ATOM 267 N TYR A 19 2.560 5.373 7.011 1.00 0.00 N ATOM 268 CA TYR A 19 3.775 4.518 7.049 1.00 0.00 C ATOM 269 C TYR A 19 4.799 5.062 6.052 1.00 0.00 C ATOM 270 O TYR A 19 5.975 4.769 6.131 1.00 0.00 O ATOM 271 CB TYR A 19 3.396 3.087 6.670 1.00 0.00 C ATOM 272 CG TYR A 19 3.175 2.276 7.925 1.00 0.00 C ATOM 273 CD1 TYR A 19 4.269 1.876 8.701 1.00 0.00 C ATOM 274 CD2 TYR A 19 1.876 1.924 8.312 1.00 0.00 C ATOM 275 CE1 TYR A 19 4.065 1.125 9.864 1.00 0.00 C ATOM 276 CE2 TYR A 19 1.673 1.172 9.475 1.00 0.00 C ATOM 277 CZ TYR A 19 2.767 0.772 10.250 1.00 0.00 C ATOM 278 OH TYR A 19 2.567 0.031 11.397 1.00 0.00 O ATOM 0 H TYR A 19 1.689 4.880 6.813 1.00 0.00 H new ATOM 0 HA TYR A 19 4.204 4.524 8.051 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.492 3.088 6.061 1.00 0.00 H new ATOM 0 HB3 TYR A 19 4.186 2.637 6.068 1.00 0.00 H new ATOM 0 HD1 TYR A 19 5.271 2.147 8.402 1.00 0.00 H new ATOM 0 HD2 TYR A 19 1.032 2.232 7.714 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.909 0.818 10.464 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.671 0.900 9.774 1.00 0.00 H new ATOM 0 HH TYR A 19 1.608 -0.127 11.521 1.00 0.00 H new ATOM 288 N CYS A 20 4.356 5.854 5.113 1.00 0.00 N ATOM 289 CA CYS A 20 5.297 6.420 4.107 1.00 0.00 C ATOM 290 C CYS A 20 5.935 7.696 4.664 1.00 0.00 C ATOM 291 O CYS A 20 5.262 8.669 4.946 1.00 0.00 O ATOM 292 CB CYS A 20 4.530 6.736 2.816 1.00 0.00 C ATOM 293 SG CYS A 20 5.565 7.738 1.719 1.00 0.00 S ATOM 0 H CYS A 20 3.381 6.133 5.000 1.00 0.00 H new ATOM 0 HA CYS A 20 6.082 5.696 3.890 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.244 5.811 2.316 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.609 7.270 3.050 1.00 0.00 H new ATOM 298 N ASN A 21 7.230 7.696 4.824 1.00 0.00 N ATOM 299 CA ASN A 21 7.920 8.901 5.364 1.00 0.00 C ATOM 300 C ASN A 21 8.545 9.689 4.211 1.00 0.00 C ATOM 301 O ASN A 21 9.217 9.078 3.397 1.00 0.00 O ATOM 302 CB ASN A 21 9.017 8.463 6.336 1.00 0.00 C ATOM 303 CG ASN A 21 9.693 9.696 6.937 1.00 0.00 C ATOM 304 OD1 ASN A 21 9.033 10.654 7.291 1.00 0.00 O ATOM 305 ND2 ASN A 21 10.992 9.713 7.070 1.00 0.00 N ATOM 0 H ASN A 21 7.842 6.910 4.603 1.00 0.00 H new ATOM 0 HA ASN A 21 7.200 9.531 5.886 1.00 0.00 H new ATOM 0 HB2 ASN A 21 8.590 7.847 7.128 1.00 0.00 H new ATOM 0 HB3 ASN A 21 9.753 7.849 5.817 1.00 0.00 H new ATOM 0 HD21 ASN A 21 11.453 10.530 7.471 1.00 0.00 H new ATOM 0 HD22 ASN A 21 11.546 8.909 6.773 1.00 0.00 H new ATOM 377 N HIS B 5 -8.346 -6.407 1.344 1.00 0.00 N ATOM 378 CA HIS B 5 -7.820 -7.448 2.270 1.00 0.00 C ATOM 379 C HIS B 5 -6.324 -7.650 2.013 1.00 0.00 C ATOM 380 O HIS B 5 -5.916 -8.600 1.377 1.00 0.00 O ATOM 381 CB HIS B 5 -8.563 -8.763 2.030 1.00 0.00 C ATOM 382 CG HIS B 5 -9.181 -9.234 3.317 1.00 0.00 C ATOM 383 ND1 HIS B 5 -9.611 -10.540 3.496 1.00 0.00 N ATOM 384 CD2 HIS B 5 -9.444 -8.588 4.500 1.00 0.00 C ATOM 385 CE1 HIS B 5 -10.105 -10.637 4.744 1.00 0.00 C ATOM 386 NE2 HIS B 5 -10.027 -9.475 5.400 1.00 0.00 N ATOM 0 HA HIS B 5 -7.970 -7.129 3.301 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -9.335 -8.623 1.273 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -7.875 -9.517 1.648 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -9.231 -7.549 4.701 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -10.515 -11.544 5.164 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -10.330 -9.280 6.354 1.00 0.00 H new ATOM 394 N LEU B 6 -5.506 -6.759 2.501 1.00 0.00 N ATOM 395 CA LEU B 6 -4.039 -6.897 2.283 1.00 0.00 C ATOM 396 C LEU B 6 -3.478 -7.966 3.223 1.00 0.00 C ATOM 397 O LEU B 6 -3.942 -8.139 4.332 1.00 0.00 O ATOM 398 CB LEU B 6 -3.356 -5.559 2.573 1.00 0.00 C ATOM 399 CG LEU B 6 -4.083 -4.435 1.834 1.00 0.00 C ATOM 400 CD1 LEU B 6 -3.348 -3.113 2.064 1.00 0.00 C ATOM 401 CD2 LEU B 6 -4.112 -4.744 0.334 1.00 0.00 C ATOM 0 H LEU B 6 -5.790 -5.942 3.041 1.00 0.00 H new ATOM 0 HA LEU B 6 -3.852 -7.189 1.250 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -3.360 -5.363 3.645 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -2.313 -5.597 2.260 1.00 0.00 H new ATOM 0 HG LEU B 6 -5.103 -4.356 2.210 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -3.866 -2.312 1.537 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -3.325 -2.890 3.131 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -2.328 -3.194 1.688 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -4.630 -3.943 -0.193 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -3.092 -4.824 -0.041 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -4.635 -5.686 0.167 1.00 0.00 H new ATOM 413 N CYS B 7 -2.477 -8.685 2.788 1.00 0.00 N ATOM 414 CA CYS B 7 -1.882 -9.742 3.656 1.00 0.00 C ATOM 415 C CYS B 7 -0.475 -10.087 3.158 1.00 0.00 C ATOM 416 O CYS B 7 -0.282 -11.039 2.428 1.00 0.00 O ATOM 417 CB CYS B 7 -2.756 -10.997 3.608 1.00 0.00 C ATOM 418 SG CYS B 7 -2.623 -11.888 5.178 1.00 0.00 S ATOM 0 H CYS B 7 -2.046 -8.586 1.869 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.826 -9.374 4.681 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.794 -10.723 3.420 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.442 -11.640 2.785 1.00 0.00 H new ATOM 423 N GLY B 8 0.510 -9.325 3.549 1.00 0.00 N ATOM 424 CA GLY B 8 1.903 -9.618 3.098 1.00 0.00 C ATOM 425 C GLY B 8 2.247 -8.763 1.878 1.00 0.00 C ATOM 426 O GLY B 8 2.080 -7.558 1.882 1.00 0.00 O ATOM 0 H GLY B 8 0.412 -8.514 4.160 1.00 0.00 H new ATOM 0 HA2 GLY B 8 2.606 -9.414 3.905 1.00 0.00 H new ATOM 0 HA3 GLY B 8 1.999 -10.675 2.851 1.00 0.00 H new ATOM 430 N SER B 9 2.733 -9.375 0.832 1.00 0.00 N ATOM 431 CA SER B 9 3.094 -8.600 -0.390 1.00 0.00 C ATOM 432 C SER B 9 1.921 -7.708 -0.794 1.00 0.00 C ATOM 433 O SER B 9 2.100 -6.583 -1.213 1.00 0.00 O ATOM 434 CB SER B 9 3.414 -9.564 -1.531 1.00 0.00 C ATOM 435 OG SER B 9 4.786 -9.928 -1.470 1.00 0.00 O ATOM 0 H SER B 9 2.896 -10.380 0.771 1.00 0.00 H new ATOM 0 HA SER B 9 3.967 -7.982 -0.181 1.00 0.00 H new ATOM 0 HB2 SER B 9 2.787 -10.453 -1.458 1.00 0.00 H new ATOM 0 HB3 SER B 9 3.193 -9.096 -2.490 1.00 0.00 H new ATOM 0 HG SER B 9 4.993 -10.548 -2.200 1.00 0.00 H new ATOM 441 N GLU B 10 0.722 -8.203 -0.671 1.00 0.00 N ATOM 442 CA GLU B 10 -0.462 -7.374 -1.051 1.00 0.00 C ATOM 443 C GLU B 10 -0.430 -6.055 -0.274 1.00 0.00 C ATOM 444 O GLU B 10 -0.694 -5.001 -0.816 1.00 0.00 O ATOM 445 CB GLU B 10 -1.785 -8.109 -0.757 1.00 0.00 C ATOM 446 CG GLU B 10 -1.533 -9.510 -0.190 1.00 0.00 C ATOM 447 CD GLU B 10 -2.870 -10.221 0.029 1.00 0.00 C ATOM 448 OE1 GLU B 10 -3.468 -10.631 -0.951 1.00 0.00 O ATOM 449 OE2 GLU B 10 -3.274 -10.341 1.175 1.00 0.00 O ATOM 0 H GLU B 10 0.508 -9.139 -0.327 1.00 0.00 H new ATOM 0 HA GLU B 10 -0.411 -7.183 -2.123 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -2.375 -7.529 -0.048 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -2.372 -8.186 -1.673 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -0.912 -10.085 -0.876 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -0.988 -9.440 0.751 1.00 0.00 H new ATOM 456 N LEU B 11 -0.109 -6.103 0.991 1.00 0.00 N ATOM 457 CA LEU B 11 -0.062 -4.846 1.793 1.00 0.00 C ATOM 458 C LEU B 11 1.055 -3.945 1.261 1.00 0.00 C ATOM 459 O LEU B 11 0.874 -2.759 1.074 1.00 0.00 O ATOM 460 CB LEU B 11 0.205 -5.185 3.260 1.00 0.00 C ATOM 461 CG LEU B 11 -0.711 -4.350 4.159 1.00 0.00 C ATOM 462 CD1 LEU B 11 -0.477 -4.728 5.622 1.00 0.00 C ATOM 463 CD2 LEU B 11 -0.412 -2.861 3.958 1.00 0.00 C ATOM 0 H LEU B 11 0.122 -6.955 1.502 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.016 -4.326 1.712 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.032 -6.247 3.435 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.249 -4.987 3.505 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.751 -4.547 3.897 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.130 -4.133 6.260 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.697 -5.786 5.764 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.563 -4.535 5.886 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.065 -2.269 4.599 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.628 -2.661 4.216 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.586 -2.592 2.916 1.00 0.00 H new ATOM 475 N VAL B 12 2.210 -4.500 1.011 1.00 0.00 N ATOM 476 CA VAL B 12 3.335 -3.676 0.487 1.00 0.00 C ATOM 477 C VAL B 12 2.898 -2.990 -0.815 1.00 0.00 C ATOM 478 O VAL B 12 3.303 -1.885 -1.112 1.00 0.00 O ATOM 479 CB VAL B 12 4.567 -4.582 0.265 1.00 0.00 C ATOM 480 CG1 VAL B 12 4.999 -4.599 -1.210 1.00 0.00 C ATOM 481 CG2 VAL B 12 5.723 -4.055 1.111 1.00 0.00 C ATOM 0 H VAL B 12 2.422 -5.488 1.147 1.00 0.00 H new ATOM 0 HA VAL B 12 3.607 -2.901 1.203 1.00 0.00 H new ATOM 0 HB VAL B 12 4.301 -5.599 0.554 1.00 0.00 H new ATOM 0 HG11 VAL B 12 5.868 -5.246 -1.327 1.00 0.00 H new ATOM 0 HG12 VAL B 12 4.181 -4.975 -1.824 1.00 0.00 H new ATOM 0 HG13 VAL B 12 5.255 -3.588 -1.526 1.00 0.00 H new ATOM 0 HG21 VAL B 12 6.599 -4.686 0.963 1.00 0.00 H new ATOM 0 HG22 VAL B 12 5.957 -3.033 0.811 1.00 0.00 H new ATOM 0 HG23 VAL B 12 5.439 -4.069 2.163 1.00 0.00 H new ATOM 491 N GLU B 13 2.076 -3.639 -1.591 1.00 0.00 N ATOM 492 CA GLU B 13 1.620 -3.024 -2.864 1.00 0.00 C ATOM 493 C GLU B 13 0.845 -1.742 -2.552 1.00 0.00 C ATOM 494 O GLU B 13 0.955 -0.754 -3.250 1.00 0.00 O ATOM 495 CB GLU B 13 0.711 -4.004 -3.611 1.00 0.00 C ATOM 496 CG GLU B 13 1.560 -5.116 -4.233 1.00 0.00 C ATOM 497 CD GLU B 13 1.313 -5.173 -5.743 1.00 0.00 C ATOM 498 OE1 GLU B 13 0.404 -4.501 -6.203 1.00 0.00 O ATOM 499 OE2 GLU B 13 2.036 -5.891 -6.414 1.00 0.00 O ATOM 0 H GLU B 13 1.702 -4.568 -1.397 1.00 0.00 H new ATOM 0 HA GLU B 13 2.483 -2.789 -3.487 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.022 -4.431 -2.926 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.154 -3.480 -4.387 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.616 -4.934 -4.035 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.311 -6.075 -3.778 1.00 0.00 H new ATOM 506 N ALA B 14 0.073 -1.748 -1.501 1.00 0.00 N ATOM 507 CA ALA B 14 -0.696 -0.527 -1.135 1.00 0.00 C ATOM 508 C ALA B 14 0.287 0.587 -0.789 1.00 0.00 C ATOM 509 O ALA B 14 0.204 1.687 -1.296 1.00 0.00 O ATOM 510 CB ALA B 14 -1.573 -0.822 0.084 1.00 0.00 C ATOM 0 H ALA B 14 -0.058 -2.546 -0.880 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.327 -0.223 -1.970 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -2.136 0.072 0.352 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -2.266 -1.630 -0.153 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -0.943 -1.119 0.922 1.00 0.00 H new ATOM 516 N LEU B 15 1.220 0.298 0.072 1.00 0.00 N ATOM 517 CA LEU B 15 2.224 1.322 0.467 1.00 0.00 C ATOM 518 C LEU B 15 3.074 1.695 -0.749 1.00 0.00 C ATOM 519 O LEU B 15 3.689 2.742 -0.790 1.00 0.00 O ATOM 520 CB LEU B 15 3.121 0.744 1.561 1.00 0.00 C ATOM 521 CG LEU B 15 2.314 0.598 2.852 1.00 0.00 C ATOM 522 CD1 LEU B 15 2.810 -0.618 3.637 1.00 0.00 C ATOM 523 CD2 LEU B 15 2.488 1.855 3.702 1.00 0.00 C ATOM 0 H LEU B 15 1.331 -0.610 0.522 1.00 0.00 H new ATOM 0 HA LEU B 15 1.718 2.212 0.840 1.00 0.00 H new ATOM 0 HB2 LEU B 15 3.513 -0.225 1.252 1.00 0.00 H new ATOM 0 HB3 LEU B 15 3.979 1.396 1.726 1.00 0.00 H new ATOM 0 HG LEU B 15 1.261 0.463 2.606 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.232 -0.718 4.556 1.00 0.00 H new ATOM 0 HD12 LEU B 15 2.688 -1.516 3.032 1.00 0.00 H new ATOM 0 HD13 LEU B 15 3.864 -0.487 3.883 1.00 0.00 H new ATOM 0 HD21 LEU B 15 1.914 1.754 4.623 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.542 1.987 3.944 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.132 2.722 3.146 1.00 0.00 H new ATOM 535 N GLU B 16 3.106 0.849 -1.741 1.00 0.00 N ATOM 536 CA GLU B 16 3.912 1.154 -2.957 1.00 0.00 C ATOM 537 C GLU B 16 3.173 2.189 -3.806 1.00 0.00 C ATOM 538 O GLU B 16 3.771 2.930 -4.560 1.00 0.00 O ATOM 539 CB GLU B 16 4.111 -0.127 -3.770 1.00 0.00 C ATOM 540 CG GLU B 16 5.442 -0.054 -4.521 1.00 0.00 C ATOM 541 CD GLU B 16 5.189 0.355 -5.973 1.00 0.00 C ATOM 542 OE1 GLU B 16 4.838 1.503 -6.193 1.00 0.00 O ATOM 543 OE2 GLU B 16 5.348 -0.488 -6.840 1.00 0.00 O ATOM 0 H GLU B 16 2.609 -0.041 -1.762 1.00 0.00 H new ATOM 0 HA GLU B 16 4.884 1.551 -2.663 1.00 0.00 H new ATOM 0 HB2 GLU B 16 4.101 -0.994 -3.110 1.00 0.00 H new ATOM 0 HB3 GLU B 16 3.290 -0.254 -4.475 1.00 0.00 H new ATOM 0 HG2 GLU B 16 6.104 0.666 -4.040 1.00 0.00 H new ATOM 0 HG3 GLU B 16 5.944 -1.021 -4.487 1.00 0.00 H new ATOM 550 N LEU B 17 1.875 2.246 -3.688 1.00 0.00 N ATOM 551 CA LEU B 17 1.099 3.234 -4.487 1.00 0.00 C ATOM 552 C LEU B 17 1.025 4.559 -3.730 1.00 0.00 C ATOM 553 O LEU B 17 0.826 5.607 -4.312 1.00 0.00 O ATOM 554 CB LEU B 17 -0.314 2.704 -4.726 1.00 0.00 C ATOM 555 CG LEU B 17 -0.796 3.148 -6.106 1.00 0.00 C ATOM 556 CD1 LEU B 17 -1.081 1.918 -6.970 1.00 0.00 C ATOM 557 CD2 LEU B 17 -2.074 3.976 -5.959 1.00 0.00 C ATOM 0 H LEU B 17 1.319 1.651 -3.073 1.00 0.00 H new ATOM 0 HA LEU B 17 1.594 3.391 -5.446 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.322 1.616 -4.658 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -0.989 3.077 -3.956 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.024 3.753 -6.581 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -1.425 2.236 -7.954 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -0.170 1.329 -7.077 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -1.852 1.311 -6.495 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -2.418 4.293 -6.944 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -2.846 3.372 -5.482 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -1.870 4.854 -5.346 1.00 0.00 H new ATOM 569 N VAL B 18 1.183 4.525 -2.435 1.00 0.00 N ATOM 570 CA VAL B 18 1.121 5.790 -1.649 1.00 0.00 C ATOM 571 C VAL B 18 2.499 6.444 -1.652 1.00 0.00 C ATOM 572 O VAL B 18 2.679 7.539 -2.144 1.00 0.00 O ATOM 573 CB VAL B 18 0.716 5.503 -0.200 1.00 0.00 C ATOM 574 CG1 VAL B 18 -0.238 6.593 0.289 1.00 0.00 C ATOM 575 CG2 VAL B 18 0.014 4.154 -0.119 1.00 0.00 C ATOM 0 H VAL B 18 1.352 3.680 -1.889 1.00 0.00 H new ATOM 0 HA VAL B 18 0.381 6.450 -2.102 1.00 0.00 H new ATOM 0 HB VAL B 18 1.610 5.487 0.424 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -0.526 6.389 1.320 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.259 7.562 0.236 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -1.128 6.607 -0.340 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.272 3.954 0.914 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.877 4.169 -0.746 1.00 0.00 H new ATOM 0 HG23 VAL B 18 0.688 3.371 -0.466 1.00 0.00 H new ATOM 585 N CYS B 19 3.473 5.778 -1.098 1.00 0.00 N ATOM 586 CA CYS B 19 4.840 6.359 -1.062 1.00 0.00 C ATOM 587 C CYS B 19 5.361 6.517 -2.492 1.00 0.00 C ATOM 588 O CYS B 19 5.560 7.616 -2.971 1.00 0.00 O ATOM 589 CB CYS B 19 5.767 5.432 -0.271 1.00 0.00 C ATOM 590 SG CYS B 19 6.814 6.406 0.845 1.00 0.00 S ATOM 0 H CYS B 19 3.380 4.857 -0.669 1.00 0.00 H new ATOM 0 HA CYS B 19 4.812 7.336 -0.579 1.00 0.00 H new ATOM 0 HB2 CYS B 19 5.177 4.717 0.302 1.00 0.00 H new ATOM 0 HB3 CYS B 19 6.389 4.856 -0.956 1.00 0.00 H new ATOM 595 N GLY B 20 5.585 5.431 -3.176 1.00 0.00 N ATOM 596 CA GLY B 20 6.093 5.524 -4.575 1.00 0.00 C ATOM 597 C GLY B 20 7.501 4.934 -4.651 1.00 0.00 C ATOM 598 O GLY B 20 7.679 3.736 -4.738 1.00 0.00 O ATOM 0 H GLY B 20 5.439 4.483 -2.829 1.00 0.00 H new ATOM 0 HA2 GLY B 20 5.427 4.988 -5.251 1.00 0.00 H new ATOM 0 HA3 GLY B 20 6.106 6.565 -4.899 1.00 0.00 H new ATOM 602 N GLU B 21 8.506 5.767 -4.623 1.00 0.00 N ATOM 603 CA GLU B 21 9.903 5.254 -4.702 1.00 0.00 C ATOM 604 C GLU B 21 10.643 5.562 -3.397 1.00 0.00 C ATOM 605 O GLU B 21 11.664 4.975 -3.099 1.00 0.00 O ATOM 606 CB GLU B 21 10.626 5.933 -5.866 1.00 0.00 C ATOM 607 CG GLU B 21 10.257 7.417 -5.898 1.00 0.00 C ATOM 608 CD GLU B 21 11.288 8.183 -6.731 1.00 0.00 C ATOM 609 OE1 GLU B 21 11.393 7.899 -7.914 1.00 0.00 O ATOM 610 OE2 GLU B 21 11.951 9.042 -6.174 1.00 0.00 O ATOM 0 H GLU B 21 8.420 6.781 -4.549 1.00 0.00 H new ATOM 0 HA GLU B 21 9.883 4.176 -4.859 1.00 0.00 H new ATOM 0 HB2 GLU B 21 11.704 5.818 -5.756 1.00 0.00 H new ATOM 0 HB3 GLU B 21 10.349 5.458 -6.807 1.00 0.00 H new ATOM 0 HG2 GLU B 21 9.262 7.546 -6.324 1.00 0.00 H new ATOM 0 HG3 GLU B 21 10.224 7.816 -4.884 1.00 0.00 H new ATOM 617 N ARG B 22 10.143 6.486 -2.618 1.00 0.00 N ATOM 618 CA ARG B 22 10.825 6.836 -1.339 1.00 0.00 C ATOM 619 C ARG B 22 10.676 5.697 -0.325 1.00 0.00 C ATOM 620 O ARG B 22 11.198 5.761 0.770 1.00 0.00 O ATOM 621 CB ARG B 22 10.204 8.113 -0.774 1.00 0.00 C ATOM 622 CG ARG B 22 10.687 9.309 -1.595 1.00 0.00 C ATOM 623 CD ARG B 22 10.216 10.607 -0.936 1.00 0.00 C ATOM 624 NE ARG B 22 9.782 11.583 -1.986 1.00 0.00 N ATOM 625 CZ ARG B 22 10.549 11.875 -3.005 1.00 0.00 C ATOM 626 NH1 ARG B 22 11.788 11.467 -3.049 1.00 0.00 N ATOM 627 NH2 ARG B 22 10.086 12.632 -3.963 1.00 0.00 N ATOM 0 H ARG B 22 9.292 7.013 -2.813 1.00 0.00 H new ATOM 0 HA ARG B 22 11.886 6.993 -1.531 1.00 0.00 H new ATOM 0 HB2 ARG B 22 9.116 8.049 -0.807 1.00 0.00 H new ATOM 0 HB3 ARG B 22 10.485 8.237 0.272 1.00 0.00 H new ATOM 0 HG2 ARG B 22 11.775 9.299 -1.666 1.00 0.00 H new ATOM 0 HG3 ARG B 22 10.301 9.245 -2.612 1.00 0.00 H new ATOM 0 HD2 ARG B 22 9.390 10.401 -0.255 1.00 0.00 H new ATOM 0 HD3 ARG B 22 11.021 11.035 -0.339 1.00 0.00 H new ATOM 0 HE ARG B 22 8.869 12.030 -1.905 1.00 0.00 H new ATOM 0 HH11 ARG B 22 12.170 10.913 -2.283 1.00 0.00 H new ATOM 0 HH12 ARG B 22 12.374 11.702 -3.850 1.00 0.00 H new ATOM 0 HH21 ARG B 22 9.133 12.991 -3.914 1.00 0.00 H new ATOM 0 HH22 ARG B 22 10.678 12.864 -4.761 1.00 0.00 H new ATOM 641 N GLY B 23 9.973 4.654 -0.677 1.00 0.00 N ATOM 642 CA GLY B 23 9.805 3.516 0.273 1.00 0.00 C ATOM 643 C GLY B 23 9.126 4.005 1.554 1.00 0.00 C ATOM 644 O GLY B 23 9.067 5.187 1.827 1.00 0.00 O ATOM 0 H GLY B 23 9.509 4.541 -1.578 1.00 0.00 H new ATOM 0 HA2 GLY B 23 9.207 2.730 -0.189 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.776 3.081 0.509 1.00 0.00 H new ATOM 648 N PHE B 24 8.611 3.099 2.343 1.00 0.00 N ATOM 649 CA PHE B 24 7.928 3.506 3.607 1.00 0.00 C ATOM 650 C PHE B 24 8.570 2.775 4.795 1.00 0.00 C ATOM 651 O PHE B 24 9.656 3.113 5.222 1.00 0.00 O ATOM 652 CB PHE B 24 6.427 3.184 3.509 1.00 0.00 C ATOM 653 CG PHE B 24 6.202 2.060 2.529 1.00 0.00 C ATOM 654 CD1 PHE B 24 6.304 2.318 1.161 1.00 0.00 C ATOM 655 CD2 PHE B 24 5.892 0.771 2.979 1.00 0.00 C ATOM 656 CE1 PHE B 24 6.094 1.290 0.235 1.00 0.00 C ATOM 657 CE2 PHE B 24 5.685 -0.260 2.055 1.00 0.00 C ATOM 658 CZ PHE B 24 5.785 0.000 0.682 1.00 0.00 C ATOM 0 H PHE B 24 8.634 2.095 2.167 1.00 0.00 H new ATOM 0 HA PHE B 24 8.040 4.579 3.760 1.00 0.00 H new ATOM 0 HB2 PHE B 24 6.042 2.905 4.490 1.00 0.00 H new ATOM 0 HB3 PHE B 24 5.877 4.070 3.191 1.00 0.00 H new ATOM 0 HD1 PHE B 24 6.545 3.313 0.817 1.00 0.00 H new ATOM 0 HD2 PHE B 24 5.813 0.572 4.038 1.00 0.00 H new ATOM 0 HE1 PHE B 24 6.170 1.492 -0.823 1.00 0.00 H new ATOM 0 HE2 PHE B 24 5.448 -1.256 2.400 1.00 0.00 H new ATOM 0 HZ PHE B 24 5.624 -0.795 -0.031 1.00 0.00 H new ATOM 668 N PHE B 25 7.917 1.784 5.338 1.00 0.00 N ATOM 669 CA PHE B 25 8.504 1.051 6.498 1.00 0.00 C ATOM 670 C PHE B 25 8.113 -0.429 6.430 1.00 0.00 C ATOM 671 O PHE B 25 8.320 -1.176 7.366 1.00 0.00 O ATOM 672 CB PHE B 25 7.975 1.653 7.801 1.00 0.00 C ATOM 673 CG PHE B 25 8.825 2.833 8.201 1.00 0.00 C ATOM 674 CD1 PHE B 25 10.180 2.654 8.504 1.00 0.00 C ATOM 675 CD2 PHE B 25 8.254 4.109 8.271 1.00 0.00 C ATOM 676 CE1 PHE B 25 10.964 3.751 8.877 1.00 0.00 C ATOM 677 CE2 PHE B 25 9.038 5.207 8.645 1.00 0.00 C ATOM 678 CZ PHE B 25 10.393 5.028 8.947 1.00 0.00 C ATOM 0 H PHE B 25 7.004 1.450 5.030 1.00 0.00 H new ATOM 0 HA PHE B 25 9.590 1.140 6.465 1.00 0.00 H new ATOM 0 HB2 PHE B 25 6.939 1.966 7.673 1.00 0.00 H new ATOM 0 HB3 PHE B 25 7.986 0.901 8.590 1.00 0.00 H new ATOM 0 HD1 PHE B 25 10.620 1.669 8.450 1.00 0.00 H new ATOM 0 HD2 PHE B 25 7.209 4.247 8.037 1.00 0.00 H new ATOM 0 HE1 PHE B 25 12.009 3.613 9.111 1.00 0.00 H new ATOM 0 HE2 PHE B 25 8.598 6.192 8.700 1.00 0.00 H new ATOM 0 HZ PHE B 25 10.998 5.875 9.234 1.00 0.00 H new ATOM 688 N TYR B 26 7.547 -0.858 5.336 1.00 0.00 N ATOM 689 CA TYR B 26 7.145 -2.290 5.217 1.00 0.00 C ATOM 690 C TYR B 26 7.789 -2.898 3.968 1.00 0.00 C ATOM 691 O TYR B 26 7.735 -4.091 3.749 1.00 0.00 O ATOM 692 CB TYR B 26 5.622 -2.385 5.101 1.00 0.00 C ATOM 693 CG TYR B 26 5.199 -3.832 5.174 1.00 0.00 C ATOM 694 CD1 TYR B 26 5.413 -4.567 6.346 1.00 0.00 C ATOM 695 CD2 TYR B 26 4.586 -4.439 4.070 1.00 0.00 C ATOM 696 CE1 TYR B 26 5.016 -5.909 6.413 1.00 0.00 C ATOM 697 CE2 TYR B 26 4.190 -5.780 4.138 1.00 0.00 C ATOM 698 CZ TYR B 26 4.405 -6.515 5.309 1.00 0.00 C ATOM 699 OH TYR B 26 4.014 -7.837 5.377 1.00 0.00 O ATOM 0 H TYR B 26 7.345 -0.281 4.520 1.00 0.00 H new ATOM 0 HA TYR B 26 7.477 -2.835 6.101 1.00 0.00 H new ATOM 0 HB2 TYR B 26 5.150 -1.817 5.902 1.00 0.00 H new ATOM 0 HB3 TYR B 26 5.291 -1.946 4.160 1.00 0.00 H new ATOM 0 HD1 TYR B 26 5.884 -4.100 7.198 1.00 0.00 H new ATOM 0 HD2 TYR B 26 4.419 -3.872 3.166 1.00 0.00 H new ATOM 0 HE1 TYR B 26 5.182 -6.476 7.317 1.00 0.00 H new ATOM 0 HE2 TYR B 26 3.718 -6.247 3.286 1.00 0.00 H new ATOM 0 HH TYR B 26 4.012 -8.130 6.312 1.00 0.00 H new