USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 330 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 12 SER OG : rot 76:sc= 0.0366 USER MOD Set 1.2: A 15 GLN : amide:sc= 0.837 K(o=0.87,f=-5.3!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.0214 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.108 K(o=-0.11,f=-1.3!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.447 K(o=-0.45,f=-2.4) USER MOD Single : B 4 GLN : amide:sc= 1.1 K(o=1.1,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.314 K(o=0.31,f=-1.7) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0347 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 9 N ILE A 2 1.641 0.174 -4.111 1.00 25.00 N ATOM 10 CA ILE A 2 1.171 0.466 -5.454 1.00 25.00 C ATOM 11 C ILE A 2 0.294 -0.686 -6.013 1.00 25.00 C ATOM 12 O ILE A 2 -0.679 -0.446 -6.713 1.00 25.00 O ATOM 13 CB ILE A 2 2.391 0.842 -6.381 1.00 25.00 C ATOM 14 CG1 ILE A 2 1.904 1.476 -7.684 1.00 25.00 C ATOM 15 CG2 ILE A 2 3.263 -0.359 -6.678 1.00 25.00 C ATOM 16 CD1 ILE A 2 1.513 2.951 -7.552 1.00 25.00 C ATOM 0 HA ILE A 2 0.515 1.336 -5.425 1.00 25.00 H new ATOM 0 HB ILE A 2 2.997 1.568 -5.839 1.00 25.00 H new ATOM 0 HG12 ILE A 2 2.688 1.385 -8.436 1.00 25.00 H new ATOM 0 HG13 ILE A 2 1.045 0.914 -8.050 1.00 25.00 H new ATOM 0 HG21 ILE A 2 4.091 -0.058 -7.319 1.00 25.00 H new ATOM 0 HG22 ILE A 2 3.655 -0.764 -5.745 1.00 25.00 H new ATOM 0 HG23 ILE A 2 2.671 -1.122 -7.184 1.00 25.00 H new ATOM 0 HD11 ILE A 2 1.179 3.327 -8.519 1.00 25.00 H new ATOM 0 HD12 ILE A 2 0.706 3.050 -6.826 1.00 25.00 H new ATOM 0 HD13 ILE A 2 2.375 3.527 -7.217 1.00 25.00 H new ATOM 28 N VAL A 3 0.573 -1.943 -5.653 1.00 25.00 N ATOM 29 CA VAL A 3 -0.276 -3.075 -6.067 1.00 25.00 C ATOM 30 C VAL A 3 -1.719 -2.870 -5.585 1.00 25.00 C ATOM 31 O VAL A 3 -2.700 -3.006 -6.345 1.00 25.00 O ATOM 32 CB VAL A 3 0.260 -4.430 -5.458 1.00 25.00 C ATOM 33 CG1 VAL A 3 -0.790 -5.549 -5.529 1.00 25.00 C ATOM 34 CG2 VAL A 3 1.553 -4.866 -6.147 1.00 25.00 C ATOM 0 H VAL A 3 1.374 -2.206 -5.079 1.00 25.00 H new ATOM 0 HA VAL A 3 -0.249 -3.123 -7.156 1.00 25.00 H new ATOM 0 HB VAL A 3 0.471 -4.244 -4.405 1.00 25.00 H new ATOM 0 HG11 VAL A 3 -0.378 -6.462 -5.099 1.00 25.00 H new ATOM 0 HG12 VAL A 3 -1.677 -5.252 -4.969 1.00 25.00 H new ATOM 0 HG13 VAL A 3 -1.061 -5.728 -6.569 1.00 25.00 H new ATOM 0 HG21 VAL A 3 1.901 -5.802 -5.709 1.00 25.00 H new ATOM 0 HG22 VAL A 3 1.367 -5.010 -7.211 1.00 25.00 H new ATOM 0 HG23 VAL A 3 2.314 -4.097 -6.013 1.00 25.00 H new ATOM 44 N GLU A 4 -1.868 -2.471 -4.325 1.00 25.00 N ATOM 45 CA GLU A 4 -3.191 -2.243 -3.762 1.00 25.00 C ATOM 46 C GLU A 4 -3.916 -1.108 -4.506 1.00 25.00 C ATOM 47 O GLU A 4 -5.112 -1.193 -4.723 1.00 25.00 O ATOM 48 CB GLU A 4 -3.103 -1.967 -2.250 1.00 25.00 C ATOM 49 CG GLU A 4 -4.415 -2.192 -1.524 1.00 25.00 C ATOM 50 CD GLU A 4 -4.319 -1.928 -0.040 1.00 25.00 C ATOM 51 OE1 GLU A 4 -4.492 -0.852 0.469 1.00 25.00 O ATOM 52 OE2 GLU A 4 -4.093 -2.990 0.621 1.00 25.00 O ATOM 0 H GLU A 4 -1.095 -2.301 -3.681 1.00 25.00 H new ATOM 0 HA GLU A 4 -3.781 -3.150 -3.895 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -2.339 -2.610 -1.814 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -2.780 -0.938 -2.093 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -5.178 -1.544 -1.954 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -4.742 -3.219 -1.685 1.00 25.00 H new ATOM 60 N GLN A 5 -3.161 -0.091 -4.914 1.00 25.00 N ATOM 61 CA GLN A 5 -3.780 1.043 -5.629 1.00 25.00 C ATOM 62 C GLN A 5 -4.191 0.631 -7.015 1.00 25.00 C ATOM 63 O GLN A 5 -5.244 1.016 -7.465 1.00 25.00 O ATOM 64 CB GLN A 5 -2.835 2.239 -5.657 1.00 25.00 C ATOM 65 CG GLN A 5 -2.593 2.763 -4.231 1.00 25.00 C ATOM 66 CD GLN A 5 -2.096 4.181 -4.233 1.00 25.00 C ATOM 67 OE1 GLN A 5 -0.942 4.462 -4.521 1.00 25.00 O ATOM 68 NE2 GLN A 5 -2.983 5.116 -3.900 1.00 25.00 N ATOM 0 H GLN A 5 -2.153 -0.019 -4.773 1.00 25.00 H new ATOM 0 HA GLN A 5 -4.680 1.346 -5.093 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -1.887 1.951 -6.112 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -3.258 3.031 -6.276 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -3.520 2.704 -3.660 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -1.867 2.124 -3.728 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -3.939 4.851 -3.664 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -2.706 6.098 -3.880 1.00 25.00 H new ATOM 77 N CYS A 6 -3.390 -0.206 -7.672 1.00 25.00 N ATOM 78 CA CYS A 6 -3.731 -0.737 -8.983 1.00 25.00 C ATOM 79 C CYS A 6 -4.932 -1.672 -8.936 1.00 25.00 C ATOM 80 O CYS A 6 -5.661 -1.829 -9.929 1.00 25.00 O ATOM 81 CB CYS A 6 -2.551 -1.499 -9.560 1.00 25.00 C ATOM 82 SG CYS A 6 -2.559 -1.778 -11.365 1.00 25.00 S ATOM 0 H CYS A 6 -2.493 -0.531 -7.311 1.00 25.00 H new ATOM 0 HA CYS A 6 -3.984 0.117 -9.611 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.639 -0.960 -9.303 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -2.498 -2.469 -9.066 1.00 25.00 H new ATOM 87 N CYS A 7 -5.178 -2.280 -7.799 1.00 25.00 N ATOM 88 CA CYS A 7 -6.364 -3.124 -7.611 1.00 25.00 C ATOM 89 C CYS A 7 -7.643 -2.316 -7.356 1.00 25.00 C ATOM 90 O CYS A 7 -8.649 -2.474 -8.031 1.00 25.00 O ATOM 91 CB CYS A 7 -6.097 -4.066 -6.452 1.00 25.00 C ATOM 92 SG CYS A 7 -7.402 -5.292 -6.150 1.00 25.00 S ATOM 0 H CYS A 7 -4.576 -2.213 -6.978 1.00 25.00 H new ATOM 0 HA CYS A 7 -6.537 -3.677 -8.534 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -5.160 -4.592 -6.638 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -5.957 -3.475 -5.547 1.00 25.00 H new ATOM 97 N THR A 8 -7.594 -1.434 -6.358 1.00 25.00 N ATOM 98 CA THR A 8 -8.765 -0.668 -5.930 1.00 25.00 C ATOM 99 C THR A 8 -9.210 0.427 -6.930 1.00 25.00 C ATOM 100 O THR A 8 -10.373 0.811 -6.935 1.00 25.00 O ATOM 101 CB THR A 8 -8.516 -0.064 -4.501 1.00 25.00 C ATOM 102 OG1 THR A 8 -9.771 0.310 -3.934 1.00 25.00 O ATOM 103 CG2 THR A 8 -7.588 1.137 -4.560 1.00 25.00 C ATOM 0 H THR A 8 -6.748 -1.231 -5.826 1.00 25.00 H new ATOM 0 HA THR A 8 -9.597 -1.372 -5.894 1.00 25.00 H new ATOM 0 HB THR A 8 -8.034 -0.818 -3.879 1.00 25.00 H new ATOM 0 HG1 THR A 8 -9.627 0.687 -3.041 1.00 25.00 H new ATOM 0 HG21 THR A 8 -7.437 1.530 -3.555 1.00 25.00 H new ATOM 0 HG22 THR A 8 -6.628 0.835 -4.979 1.00 25.00 H new ATOM 0 HG23 THR A 8 -8.032 1.909 -5.189 1.00 25.00 H new ATOM 111 N SER A 9 -8.324 0.851 -7.827 1.00 25.00 N ATOM 112 CA SER A 9 -8.640 1.895 -8.788 1.00 25.00 C ATOM 113 C SER A 9 -8.326 1.317 -10.160 1.00 25.00 C ATOM 114 O SER A 9 -7.885 0.184 -10.257 1.00 25.00 O ATOM 115 CB SER A 9 -7.813 3.132 -8.521 1.00 25.00 C ATOM 116 OG SER A 9 -8.248 4.200 -9.334 1.00 25.00 O ATOM 0 H SER A 9 -7.376 0.482 -7.906 1.00 25.00 H new ATOM 0 HA SER A 9 -9.685 2.196 -8.719 1.00 25.00 H new ATOM 0 HB2 SER A 9 -7.893 3.411 -7.470 1.00 25.00 H new ATOM 0 HB3 SER A 9 -6.761 2.923 -8.716 1.00 25.00 H new ATOM 0 HG SER A 9 -7.705 4.994 -9.149 1.00 25.00 H new ATOM 122 N ILE A 10 -8.650 2.049 -11.223 1.00 25.00 N ATOM 123 CA ILE A 10 -8.452 1.571 -12.608 1.00 25.00 C ATOM 124 C ILE A 10 -7.019 1.901 -12.971 1.00 25.00 C ATOM 125 O ILE A 10 -6.559 3.021 -12.876 1.00 25.00 O ATOM 126 CB ILE A 10 -9.403 2.321 -13.628 1.00 25.00 C ATOM 127 CG1 ILE A 10 -10.874 1.906 -13.388 1.00 25.00 C ATOM 128 CG2 ILE A 10 -9.027 2.025 -15.104 1.00 25.00 C ATOM 129 CD1 ILE A 10 -11.199 0.447 -13.775 1.00 25.00 C ATOM 0 H ILE A 10 -9.054 2.983 -11.161 1.00 25.00 H new ATOM 0 HA ILE A 10 -8.674 0.505 -12.664 1.00 25.00 H new ATOM 0 HB ILE A 10 -9.279 3.390 -13.454 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -11.112 2.051 -12.334 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -11.524 2.572 -13.956 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -9.706 2.561 -15.767 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -8.004 2.352 -15.291 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -9.106 0.954 -15.292 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -12.251 0.243 -13.574 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -10.997 0.298 -14.836 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -10.579 -0.232 -13.189 1.00 25.00 H new ATOM 141 N CYS A 11 -6.296 0.851 -13.392 1.00 25.00 N ATOM 142 CA CYS A 11 -4.905 0.987 -13.790 1.00 25.00 C ATOM 143 C CYS A 11 -4.787 1.252 -15.274 1.00 25.00 C ATOM 144 O CYS A 11 -5.335 0.537 -16.094 1.00 25.00 O ATOM 145 CB CYS A 11 -4.173 -0.283 -13.473 1.00 25.00 C ATOM 146 SG CYS A 11 -2.908 0.042 -12.185 1.00 25.00 S ATOM 0 H CYS A 11 -6.662 -0.099 -13.462 1.00 25.00 H new ATOM 0 HA CYS A 11 -4.475 1.828 -13.245 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -4.874 -1.042 -13.125 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -3.699 -0.676 -14.372 1.00 25.00 H new ATOM 151 N SER A 12 -4.086 2.349 -15.587 1.00 25.00 N ATOM 152 CA SER A 12 -3.882 2.801 -16.955 1.00 25.00 C ATOM 153 C SER A 12 -2.596 2.272 -17.585 1.00 25.00 C ATOM 154 O SER A 12 -1.638 1.979 -16.877 1.00 25.00 O ATOM 155 CB SER A 12 -3.823 4.324 -16.981 1.00 25.00 C ATOM 156 OG SER A 12 -4.895 4.900 -16.224 1.00 25.00 O ATOM 0 H SER A 12 -3.645 2.947 -14.888 1.00 25.00 H new ATOM 0 HA SER A 12 -4.721 2.414 -17.533 1.00 25.00 H new ATOM 0 HB2 SER A 12 -2.868 4.660 -16.577 1.00 25.00 H new ATOM 0 HB3 SER A 12 -3.874 4.674 -18.012 1.00 25.00 H new ATOM 0 HG SER A 12 -4.702 4.815 -15.267 1.00 25.00 H new ATOM 162 N LEU A 13 -2.540 2.312 -18.896 1.00 25.00 N ATOM 163 CA LEU A 13 -1.331 1.947 -19.637 1.00 25.00 C ATOM 164 C LEU A 13 -0.129 2.788 -19.221 1.00 25.00 C ATOM 165 O LEU A 13 0.964 2.255 -19.030 1.00 25.00 O ATOM 166 CB LEU A 13 -1.532 2.155 -21.128 1.00 25.00 C ATOM 167 CG LEU A 13 -2.244 1.022 -21.862 1.00 25.00 C ATOM 168 CD1 LEU A 13 -2.798 1.543 -23.159 1.00 25.00 C ATOM 169 CD2 LEU A 13 -1.311 -0.155 -22.163 1.00 25.00 C ATOM 0 H LEU A 13 -3.322 2.596 -19.487 1.00 25.00 H new ATOM 0 HA LEU A 13 -1.141 0.898 -19.410 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -2.101 3.073 -21.275 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -0.557 2.307 -21.590 1.00 25.00 H new ATOM 0 HG LEU A 13 -3.040 0.661 -21.211 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -3.308 0.737 -23.687 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -3.505 2.347 -22.956 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -1.984 1.923 -23.776 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -1.865 -0.934 -22.686 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -0.486 0.185 -22.789 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -0.917 -0.555 -21.229 1.00 25.00 H new ATOM 181 N TYR A 14 -0.319 4.082 -19.058 1.00 25.00 N ATOM 182 CA TYR A 14 0.797 4.973 -18.716 1.00 25.00 C ATOM 183 C TYR A 14 1.264 4.659 -17.318 1.00 25.00 C ATOM 184 O TYR A 14 2.444 4.696 -17.011 1.00 25.00 O ATOM 185 CB TYR A 14 0.359 6.458 -18.788 1.00 25.00 C ATOM 186 CG TYR A 14 -0.859 6.589 -19.617 1.00 25.00 C ATOM 187 CD1 TYR A 14 -0.829 6.382 -21.023 1.00 25.00 C ATOM 188 CD2 TYR A 14 -2.082 6.887 -19.028 1.00 25.00 C ATOM 189 CE1 TYR A 14 -2.024 6.492 -21.784 1.00 25.00 C ATOM 190 CE2 TYR A 14 -3.258 6.997 -19.763 1.00 25.00 C ATOM 191 CZ TYR A 14 -3.227 6.796 -21.133 1.00 25.00 C ATOM 192 OH TYR A 14 -4.413 6.900 -21.807 1.00 25.00 O ATOM 0 H TYR A 14 -1.222 4.547 -19.153 1.00 25.00 H new ATOM 0 HA TYR A 14 1.605 4.815 -19.431 1.00 25.00 H new ATOM 0 HB2 TYR A 14 0.168 6.838 -17.784 1.00 25.00 H new ATOM 0 HB3 TYR A 14 1.162 7.062 -19.210 1.00 25.00 H new ATOM 0 HD1 TYR A 14 0.103 6.141 -21.513 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -2.121 7.039 -17.959 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -2.005 6.343 -22.853 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -4.188 7.237 -19.269 1.00 25.00 H new ATOM 0 HH TYR A 14 -5.130 7.116 -21.175 1.00 25.00 H new ATOM 202 N GLN A 15 0.319 4.369 -16.461 1.00 25.00 N ATOM 203 CA GLN A 15 0.646 4.083 -15.073 1.00 25.00 C ATOM 204 C GLN A 15 1.448 2.785 -14.978 1.00 25.00 C ATOM 205 O GLN A 15 2.450 2.752 -14.277 1.00 25.00 O ATOM 206 CB GLN A 15 -0.616 3.958 -14.210 1.00 25.00 C ATOM 207 CG GLN A 15 -1.423 5.252 -14.107 1.00 25.00 C ATOM 208 CD GLN A 15 -2.647 5.084 -13.280 1.00 25.00 C ATOM 209 OE1 GLN A 15 -3.396 4.168 -13.493 1.00 25.00 O ATOM 210 NE2 GLN A 15 -2.897 5.979 -12.373 1.00 25.00 N ATOM 0 H GLN A 15 -0.674 4.323 -16.688 1.00 25.00 H new ATOM 0 HA GLN A 15 1.240 4.917 -14.699 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -1.252 3.176 -14.624 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -0.330 3.639 -13.208 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -0.799 6.034 -13.675 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -1.704 5.584 -15.106 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -2.241 6.744 -12.217 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -3.750 5.917 -11.817 1.00 25.00 H new ATOM 219 N LEU A 16 1.069 1.783 -15.729 1.00 25.00 N ATOM 220 CA LEU A 16 1.805 0.529 -15.740 1.00 25.00 C ATOM 221 C LEU A 16 3.215 0.751 -16.291 1.00 25.00 C ATOM 222 O LEU A 16 4.190 0.246 -15.772 1.00 25.00 O ATOM 223 CB LEU A 16 1.056 -0.509 -16.584 1.00 25.00 C ATOM 224 CG LEU A 16 -0.277 -0.961 -15.948 1.00 25.00 C ATOM 225 CD1 LEU A 16 -1.053 -1.795 -16.908 1.00 25.00 C ATOM 226 CD2 LEU A 16 -0.044 -1.748 -14.665 1.00 25.00 C ATOM 0 H LEU A 16 0.255 1.804 -16.344 1.00 25.00 H new ATOM 0 HA LEU A 16 1.888 0.155 -14.719 1.00 25.00 H new ATOM 0 HB2 LEU A 16 0.857 -0.091 -17.571 1.00 25.00 H new ATOM 0 HB3 LEU A 16 1.696 -1.380 -16.730 1.00 25.00 H new ATOM 0 HG LEU A 16 -0.844 -0.063 -15.703 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -1.990 -2.106 -16.445 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -1.267 -1.214 -17.805 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -0.471 -2.677 -17.177 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -1.003 -2.050 -14.244 1.00 25.00 H new ATOM 0 HD22 LEU A 16 0.551 -2.634 -14.885 1.00 25.00 H new ATOM 0 HD23 LEU A 16 0.487 -1.123 -13.946 1.00 25.00 H new ATOM 238 N GLU A 17 3.334 1.563 -17.311 1.00 25.00 N ATOM 239 CA GLU A 17 4.657 1.840 -17.870 1.00 25.00 C ATOM 240 C GLU A 17 5.557 2.555 -16.874 1.00 25.00 C ATOM 241 O GLU A 17 6.756 2.285 -16.827 1.00 25.00 O ATOM 242 CB GLU A 17 4.533 2.675 -19.153 1.00 25.00 C ATOM 243 CG GLU A 17 4.135 1.879 -20.398 1.00 25.00 C ATOM 244 CD GLU A 17 5.185 1.960 -21.483 1.00 25.00 C ATOM 245 OE1 GLU A 17 5.711 3.006 -21.811 1.00 25.00 O ATOM 246 OE2 GLU A 17 5.542 0.838 -21.996 1.00 25.00 O ATOM 0 H GLU A 17 2.558 2.040 -17.771 1.00 25.00 H new ATOM 0 HA GLU A 17 5.115 0.879 -18.105 1.00 25.00 H new ATOM 0 HB2 GLU A 17 3.795 3.460 -18.989 1.00 25.00 H new ATOM 0 HB3 GLU A 17 5.486 3.168 -19.343 1.00 25.00 H new ATOM 0 HG2 GLU A 17 3.975 0.836 -20.125 1.00 25.00 H new ATOM 0 HG3 GLU A 17 3.187 2.257 -20.782 1.00 25.00 H new ATOM 254 N ASN A 18 4.978 3.418 -16.038 1.00 25.00 N ATOM 255 CA ASN A 18 5.784 4.137 -15.018 1.00 25.00 C ATOM 256 C ASN A 18 6.287 3.181 -13.942 1.00 25.00 C ATOM 257 O ASN A 18 7.206 3.517 -13.182 1.00 25.00 O ATOM 258 CB ASN A 18 4.955 5.216 -14.321 1.00 25.00 C ATOM 259 CG ASN A 18 4.938 6.507 -15.076 1.00 25.00 C ATOM 260 OD1 ASN A 18 5.917 6.887 -15.714 1.00 25.00 O ATOM 261 ND2 ASN A 18 3.852 7.244 -14.935 1.00 25.00 N ATOM 0 H ASN A 18 3.983 3.641 -16.035 1.00 25.00 H new ATOM 0 HA ASN A 18 6.624 4.588 -15.547 1.00 25.00 H new ATOM 0 HB2 ASN A 18 3.933 4.859 -14.196 1.00 25.00 H new ATOM 0 HB3 ASN A 18 5.357 5.389 -13.322 1.00 25.00 H new ATOM 0 HD21 ASN A 18 3.803 8.168 -15.364 1.00 25.00 H new ATOM 0 HD22 ASN A 18 3.061 6.890 -14.397 1.00 25.00 H new ATOM 268 N TYR A 19 5.703 1.985 -13.847 1.00 25.00 N ATOM 269 CA TYR A 19 6.161 1.005 -12.868 1.00 25.00 C ATOM 270 C TYR A 19 7.370 0.249 -13.435 1.00 25.00 C ATOM 271 O TYR A 19 7.982 -0.601 -12.742 1.00 25.00 O ATOM 272 CB TYR A 19 5.046 -0.025 -12.499 1.00 25.00 C ATOM 273 CG TYR A 19 3.723 0.541 -12.029 1.00 25.00 C ATOM 274 CD1 TYR A 19 3.611 1.852 -11.515 1.00 25.00 C ATOM 275 CD2 TYR A 19 2.578 -0.261 -12.073 1.00 25.00 C ATOM 276 CE1 TYR A 19 2.363 2.346 -11.043 1.00 25.00 C ATOM 277 CE2 TYR A 19 1.329 0.219 -11.619 1.00 25.00 C ATOM 278 CZ TYR A 19 1.210 1.501 -11.121 1.00 25.00 C ATOM 279 OH TYR A 19 -0.013 1.960 -10.690 1.00 25.00 O ATOM 0 H TYR A 19 4.923 1.677 -14.428 1.00 25.00 H new ATOM 0 HA TYR A 19 6.431 1.546 -11.961 1.00 25.00 H new ATOM 0 HB2 TYR A 19 4.857 -0.649 -13.372 1.00 25.00 H new ATOM 0 HB3 TYR A 19 5.433 -0.679 -11.717 1.00 25.00 H new ATOM 0 HD1 TYR A 19 4.484 2.487 -11.480 1.00 25.00 H new ATOM 0 HD2 TYR A 19 2.650 -1.266 -12.461 1.00 25.00 H new ATOM 0 HE1 TYR A 19 2.287 3.342 -10.633 1.00 25.00 H new ATOM 0 HE2 TYR A 19 0.461 -0.422 -11.662 1.00 25.00 H new ATOM 0 HH TYR A 19 -0.688 1.260 -10.815 1.00 25.00 H new ATOM 289 N CYS A 20 7.673 0.476 -14.707 1.00 25.00 N ATOM 290 CA CYS A 20 8.735 -0.247 -15.430 1.00 25.00 C ATOM 291 C CYS A 20 9.677 0.784 -16.083 1.00 25.00 C ATOM 292 O CYS A 20 9.710 1.940 -15.640 1.00 25.00 O ATOM 293 CB CYS A 20 8.067 -1.151 -16.514 1.00 25.00 C ATOM 294 SG CYS A 20 9.135 -2.538 -16.997 1.00 25.00 S ATOM 0 H CYS A 20 7.191 1.170 -15.278 1.00 25.00 H new ATOM 0 HA CYS A 20 9.315 -0.874 -14.753 1.00 25.00 H new ATOM 0 HB2 CYS A 20 7.122 -1.537 -16.132 1.00 25.00 H new ATOM 0 HB3 CYS A 20 7.833 -0.550 -17.393 1.00 25.00 H new ATOM 299 N ASN A 21 10.449 0.353 -17.079 1.00 25.00 N ATOM 300 CA ASN A 21 11.416 1.245 -17.789 1.00 25.00 C ATOM 301 C ASN A 21 10.854 1.752 -19.121 1.00 25.00 C ATOM 302 O ASN A 21 10.654 1.053 -20.114 1.00 25.00 O ATOM 303 CB ASN A 21 12.775 0.568 -18.010 1.00 25.00 C ATOM 304 CG ASN A 21 13.667 1.478 -18.811 1.00 25.00 C ATOM 305 OD1 ASN A 21 13.974 2.582 -18.427 1.00 25.00 O ATOM 306 ND2 ASN A 21 14.197 0.995 -19.917 1.00 25.00 N ATOM 307 OXT ASN A 21 10.564 3.022 -19.105 1.00 25.00 O ATOM 0 H ASN A 21 10.437 -0.606 -17.426 1.00 25.00 H new ATOM 0 HA ASN A 21 11.571 2.103 -17.135 1.00 25.00 H new ATOM 0 HB2 ASN A 21 13.239 0.339 -17.051 1.00 25.00 H new ATOM 0 HB3 ASN A 21 12.640 -0.379 -18.533 1.00 25.00 H new ATOM 0 HD21 ASN A 21 14.866 1.553 -20.448 1.00 25.00 H new ATOM 0 HD22 ASN A 21 13.938 0.063 -20.242 1.00 25.00 H new ATOM 316 N PHE B 1 -5.940 -3.254 -25.797 1.00 25.00 N ATOM 317 CA PHE B 1 -5.849 -2.995 -24.356 1.00 25.00 C ATOM 318 C PHE B 1 -6.924 -2.059 -23.796 1.00 25.00 C ATOM 319 O PHE B 1 -7.278 -1.029 -24.341 1.00 25.00 O ATOM 320 CB PHE B 1 -4.470 -2.409 -23.984 1.00 25.00 C ATOM 321 CG PHE B 1 -4.201 -2.443 -22.483 1.00 25.00 C ATOM 322 CD1 PHE B 1 -4.805 -1.510 -21.607 1.00 25.00 C ATOM 323 CD2 PHE B 1 -3.344 -3.400 -21.953 1.00 25.00 C ATOM 324 CE1 PHE B 1 -4.516 -1.487 -20.267 1.00 25.00 C ATOM 325 CE2 PHE B 1 -3.052 -3.411 -20.579 1.00 25.00 C ATOM 326 CZ PHE B 1 -3.623 -2.455 -19.748 1.00 25.00 C ATOM 0 H1 PHE B 1 -5.173 -3.896 -26.083 1.00 25.00 H new ATOM 0 H2 PHE B 1 -6.858 -3.693 -26.014 1.00 25.00 H new ATOM 0 H3 PHE B 1 -5.853 -2.358 -26.317 1.00 25.00 H new ATOM 0 HA PHE B 1 -6.004 -3.975 -23.904 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -3.691 -2.968 -24.501 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -4.410 -1.379 -24.336 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -5.512 -0.797 -22.005 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -2.900 -4.140 -22.602 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -4.961 -0.745 -19.620 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -2.388 -4.158 -20.171 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.383 -2.450 -18.695 1.00 25.00 H new ATOM 337 N VAL B 2 -7.478 -2.451 -22.676 1.00 25.00 N ATOM 338 CA VAL B 2 -8.492 -1.658 -22.012 1.00 25.00 C ATOM 339 C VAL B 2 -8.041 -1.444 -20.591 1.00 25.00 C ATOM 340 O VAL B 2 -7.737 -2.402 -19.865 1.00 25.00 O ATOM 341 CB VAL B 2 -9.916 -2.306 -22.047 1.00 25.00 C ATOM 342 CG1 VAL B 2 -10.951 -1.388 -21.417 1.00 25.00 C ATOM 343 CG2 VAL B 2 -10.352 -2.609 -23.485 1.00 25.00 C ATOM 0 H VAL B 2 -7.244 -3.321 -22.199 1.00 25.00 H new ATOM 0 HA VAL B 2 -8.595 -0.713 -22.545 1.00 25.00 H new ATOM 0 HB VAL B 2 -9.853 -3.235 -21.480 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -11.931 -1.864 -21.455 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -10.682 -1.195 -20.379 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -10.983 -0.446 -21.965 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -11.345 -3.059 -23.477 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -10.377 -1.683 -24.060 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -9.644 -3.301 -23.942 1.00 25.00 H new ATOM 353 N ASN B 3 -7.999 -0.191 -20.155 1.00 25.00 N ATOM 354 CA ASN B 3 -7.656 0.094 -18.755 1.00 25.00 C ATOM 355 C ASN B 3 -8.668 -0.549 -17.807 1.00 25.00 C ATOM 356 O ASN B 3 -9.859 -0.495 -18.052 1.00 25.00 O ATOM 357 CB ASN B 3 -7.682 1.605 -18.541 1.00 25.00 C ATOM 358 CG ASN B 3 -6.648 2.336 -19.368 1.00 25.00 C ATOM 359 OD1 ASN B 3 -5.660 1.771 -19.787 1.00 25.00 O ATOM 360 ND2 ASN B 3 -6.883 3.600 -19.599 1.00 25.00 N ATOM 0 H ASN B 3 -8.192 0.630 -20.729 1.00 25.00 H new ATOM 0 HA ASN B 3 -6.667 -0.313 -18.546 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -8.673 1.985 -18.790 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -7.514 1.820 -17.486 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -6.223 4.149 -20.150 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -7.726 4.038 -19.228 1.00 25.00 H new ATOM 367 N GLN B 4 -8.187 -1.207 -16.744 1.00 25.00 N ATOM 368 CA GLN B 4 -9.052 -2.000 -15.872 1.00 25.00 C ATOM 369 C GLN B 4 -8.415 -2.138 -14.487 1.00 25.00 C ATOM 370 O GLN B 4 -7.254 -1.728 -14.293 1.00 25.00 O ATOM 371 CB GLN B 4 -9.324 -3.365 -16.532 1.00 25.00 C ATOM 372 CG GLN B 4 -8.078 -4.193 -16.834 1.00 25.00 C ATOM 373 CD GLN B 4 -8.411 -5.330 -17.783 1.00 25.00 C ATOM 374 OE1 GLN B 4 -8.800 -6.420 -17.380 1.00 25.00 O ATOM 375 NE2 GLN B 4 -8.286 -5.052 -19.056 1.00 25.00 N ATOM 0 H GLN B 4 -7.204 -1.204 -16.471 1.00 25.00 H new ATOM 0 HA GLN B 4 -10.010 -1.500 -15.734 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -9.978 -3.944 -15.879 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -9.867 -3.200 -17.463 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -7.310 -3.557 -17.274 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -7.667 -4.594 -15.907 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -7.958 -4.131 -19.347 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -8.516 -5.756 -19.757 1.00 25.00 H new ATOM 384 N HIS B 5 -9.157 -2.742 -13.572 1.00 25.00 N ATOM 385 CA HIS B 5 -8.678 -3.014 -12.227 1.00 25.00 C ATOM 386 C HIS B 5 -7.718 -4.211 -12.315 1.00 25.00 C ATOM 387 O HIS B 5 -8.058 -5.191 -12.971 1.00 25.00 O ATOM 388 CB HIS B 5 -9.885 -3.397 -11.329 1.00 25.00 C ATOM 389 CG HIS B 5 -10.758 -2.222 -10.951 1.00 25.00 C ATOM 390 ND1 HIS B 5 -10.394 -1.273 -9.998 1.00 25.00 N ATOM 391 CD2 HIS B 5 -11.977 -1.842 -11.398 1.00 25.00 C ATOM 392 CE1 HIS B 5 -11.369 -0.356 -9.941 1.00 25.00 C ATOM 393 NE2 HIS B 5 -12.322 -0.683 -10.750 1.00 25.00 N ATOM 0 H HIS B 5 -10.112 -3.058 -13.743 1.00 25.00 H new ATOM 0 HA HIS B 5 -8.176 -2.142 -11.807 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -10.493 -4.138 -11.849 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -9.514 -3.870 -10.420 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -9.538 -1.276 -9.443 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -12.573 -2.360 -12.135 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -11.360 0.523 -9.314 1.00 25.00 H new ATOM 402 N LEU B 6 -6.540 -4.143 -11.718 1.00 25.00 N ATOM 403 CA LEU B 6 -5.598 -5.250 -11.797 1.00 25.00 C ATOM 404 C LEU B 6 -5.140 -5.665 -10.390 1.00 25.00 C ATOM 405 O LEU B 6 -4.464 -4.931 -9.728 1.00 25.00 O ATOM 406 CB LEU B 6 -4.371 -4.895 -12.636 1.00 25.00 C ATOM 407 CG LEU B 6 -4.625 -4.536 -14.112 1.00 25.00 C ATOM 408 CD1 LEU B 6 -3.303 -4.020 -14.644 1.00 25.00 C ATOM 409 CD2 LEU B 6 -5.130 -5.697 -14.972 1.00 25.00 C ATOM 0 H LEU B 6 -6.214 -3.342 -11.178 1.00 25.00 H new ATOM 0 HA LEU B 6 -6.118 -6.078 -12.279 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -3.867 -4.053 -12.162 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -3.681 -5.738 -12.604 1.00 25.00 H new ATOM 0 HG LEU B 6 -5.426 -3.799 -14.163 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -3.415 -3.746 -15.693 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -2.997 -3.145 -14.071 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -2.545 -4.798 -14.551 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -5.281 -5.353 -15.995 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -4.395 -6.502 -14.965 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -6.074 -6.064 -14.569 1.00 25.00 H new ATOM 421 N CYS B 7 -5.505 -6.888 -9.948 1.00 25.00 N ATOM 422 CA CYS B 7 -5.160 -7.402 -8.603 1.00 25.00 C ATOM 423 C CYS B 7 -4.373 -8.705 -8.744 1.00 25.00 C ATOM 424 O CYS B 7 -4.469 -9.376 -9.773 1.00 25.00 O ATOM 425 CB CYS B 7 -6.441 -7.668 -7.833 1.00 25.00 C ATOM 426 SG CYS B 7 -7.599 -6.260 -7.914 1.00 25.00 S ATOM 0 H CYS B 7 -6.045 -7.545 -10.511 1.00 25.00 H new ATOM 0 HA CYS B 7 -4.554 -6.668 -8.071 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -6.926 -8.558 -8.234 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -6.200 -7.878 -6.791 1.00 25.00 H new ATOM 431 N GLY B 8 -3.630 -9.112 -7.707 1.00 25.00 N ATOM 432 CA GLY B 8 -2.935 -10.372 -7.762 1.00 25.00 C ATOM 433 C GLY B 8 -1.963 -10.447 -8.958 1.00 25.00 C ATOM 434 O GLY B 8 -1.331 -9.458 -9.322 1.00 25.00 O ATOM 0 H GLY B 8 -3.505 -8.587 -6.841 1.00 25.00 H new ATOM 0 HA2 GLY B 8 -2.381 -10.521 -6.835 1.00 25.00 H new ATOM 0 HA3 GLY B 8 -3.660 -11.183 -7.833 1.00 25.00 H new ATOM 438 N SER B 9 -1.877 -11.600 -9.558 1.00 25.00 N ATOM 439 CA SER B 9 -1.017 -11.827 -10.708 1.00 25.00 C ATOM 440 C SER B 9 -1.431 -11.110 -11.958 1.00 25.00 C ATOM 441 O SER B 9 -0.742 -11.217 -12.981 1.00 25.00 O ATOM 442 CB SER B 9 -0.950 -13.304 -10.977 1.00 25.00 C ATOM 443 OG SER B 9 -1.014 -14.012 -9.755 1.00 25.00 O ATOM 0 H SER B 9 -2.403 -12.424 -9.267 1.00 25.00 H new ATOM 0 HA SER B 9 -0.043 -11.415 -10.446 1.00 25.00 H new ATOM 0 HB2 SER B 9 -1.773 -13.603 -11.626 1.00 25.00 H new ATOM 0 HB3 SER B 9 -0.026 -13.547 -11.502 1.00 25.00 H new ATOM 0 HG SER B 9 -0.972 -14.975 -9.932 1.00 25.00 H new ATOM 449 N HIS B 10 -2.532 -10.374 -11.959 1.00 25.00 N ATOM 450 CA HIS B 10 -2.919 -9.614 -13.169 1.00 25.00 C ATOM 451 C HIS B 10 -1.909 -8.476 -13.345 1.00 25.00 C ATOM 452 O HIS B 10 -1.694 -8.046 -14.480 1.00 25.00 O ATOM 453 CB HIS B 10 -4.323 -9.055 -13.098 1.00 25.00 C ATOM 454 CG HIS B 10 -5.398 -10.079 -13.219 1.00 25.00 C ATOM 455 ND1 HIS B 10 -6.450 -10.002 -14.133 1.00 25.00 N ATOM 456 CD2 HIS B 10 -5.622 -11.227 -12.535 1.00 25.00 C ATOM 457 CE1 HIS B 10 -7.244 -11.070 -13.975 1.00 25.00 C ATOM 458 NE2 HIS B 10 -6.757 -11.815 -13.021 1.00 25.00 N ATOM 0 H HIS B 10 -3.167 -10.278 -11.167 1.00 25.00 H new ATOM 0 HA HIS B 10 -2.911 -10.295 -14.020 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -4.444 -8.528 -12.151 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -4.449 -8.318 -13.891 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -5.006 -11.614 -11.737 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -8.138 -11.279 -14.543 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -7.158 -12.693 -12.691 1.00 25.00 H new ATOM 467 N LEU B 11 -1.302 -8.007 -12.250 1.00 25.00 N ATOM 468 CA LEU B 11 -0.340 -6.913 -12.335 1.00 25.00 C ATOM 469 C LEU B 11 0.975 -7.329 -13.011 1.00 25.00 C ATOM 470 O LEU B 11 1.489 -6.639 -13.897 1.00 25.00 O ATOM 471 CB LEU B 11 -0.005 -6.405 -10.926 1.00 25.00 C ATOM 472 CG LEU B 11 -0.656 -5.063 -10.589 1.00 25.00 C ATOM 473 CD1 LEU B 11 -1.188 -5.038 -9.231 1.00 25.00 C ATOM 474 CD2 LEU B 11 0.398 -3.955 -10.755 1.00 25.00 C ATOM 0 H LEU B 11 -1.459 -8.365 -11.308 1.00 25.00 H new ATOM 0 HA LEU B 11 -0.808 -6.136 -12.939 1.00 25.00 H new ATOM 0 HB2 LEU B 11 -0.324 -7.148 -10.195 1.00 25.00 H new ATOM 0 HB3 LEU B 11 1.077 -6.309 -10.831 1.00 25.00 H new ATOM 0 HG LEU B 11 -1.495 -4.905 -11.267 1.00 25.00 H new ATOM 0 HD11 LEU B 11 -1.641 -4.066 -9.035 1.00 25.00 H new ATOM 0 HD12 LEU B 11 -1.941 -5.818 -9.121 1.00 25.00 H new ATOM 0 HD13 LEU B 11 -0.380 -5.211 -8.520 1.00 25.00 H new ATOM 0 HD21 LEU B 11 -0.049 -2.989 -10.519 1.00 25.00 H new ATOM 0 HD22 LEU B 11 1.233 -4.143 -10.080 1.00 25.00 H new ATOM 0 HD23 LEU B 11 0.758 -3.946 -11.784 1.00 25.00 H new ATOM 486 N VAL B 12 1.517 -8.477 -12.586 1.00 25.00 N ATOM 487 CA VAL B 12 2.792 -8.969 -13.120 1.00 25.00 C ATOM 488 C VAL B 12 2.644 -9.322 -14.606 1.00 25.00 C ATOM 489 O VAL B 12 3.509 -8.993 -15.423 1.00 25.00 O ATOM 490 CB VAL B 12 3.361 -10.193 -12.291 1.00 25.00 C ATOM 491 CG1 VAL B 12 2.324 -11.230 -12.089 1.00 25.00 C ATOM 492 CG2 VAL B 12 4.598 -10.797 -12.946 1.00 25.00 C ATOM 0 H VAL B 12 1.095 -9.079 -11.879 1.00 25.00 H new ATOM 0 HA VAL B 12 3.522 -8.165 -13.022 1.00 25.00 H new ATOM 0 HB VAL B 12 3.657 -9.806 -11.316 1.00 25.00 H new ATOM 0 HG11 VAL B 12 2.744 -12.058 -11.517 1.00 25.00 H new ATOM 0 HG12 VAL B 12 1.483 -10.802 -11.544 1.00 25.00 H new ATOM 0 HG13 VAL B 12 1.981 -11.595 -13.057 1.00 25.00 H new ATOM 0 HG21 VAL B 12 4.956 -11.633 -12.345 1.00 25.00 H new ATOM 0 HG22 VAL B 12 4.345 -11.150 -13.946 1.00 25.00 H new ATOM 0 HG23 VAL B 12 5.379 -10.040 -13.016 1.00 25.00 H new ATOM 502 N GLU B 13 1.521 -9.902 -14.997 1.00 25.00 N ATOM 503 CA GLU B 13 1.310 -10.184 -16.396 1.00 25.00 C ATOM 504 C GLU B 13 1.174 -8.892 -17.211 1.00 25.00 C ATOM 505 O GLU B 13 1.716 -8.778 -18.303 1.00 25.00 O ATOM 506 CB GLU B 13 0.061 -11.018 -16.574 1.00 25.00 C ATOM 507 CG GLU B 13 0.372 -12.530 -16.537 1.00 25.00 C ATOM 508 CD GLU B 13 1.160 -13.005 -17.751 1.00 25.00 C ATOM 509 OE1 GLU B 13 0.881 -12.712 -18.881 1.00 25.00 O ATOM 510 OE2 GLU B 13 2.167 -13.767 -17.442 1.00 25.00 O ATOM 0 H GLU B 13 0.760 -10.179 -14.377 1.00 25.00 H new ATOM 0 HA GLU B 13 2.179 -10.734 -16.758 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -0.654 -10.774 -15.788 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -0.412 -10.767 -17.524 1.00 25.00 H new ATOM 0 HG2 GLU B 13 0.936 -12.757 -15.633 1.00 25.00 H new ATOM 0 HG3 GLU B 13 -0.563 -13.086 -16.477 1.00 25.00 H new ATOM 518 N ALA B 14 0.431 -7.920 -16.677 1.00 25.00 N ATOM 519 CA ALA B 14 0.246 -6.698 -17.448 1.00 25.00 C ATOM 520 C ALA B 14 1.593 -6.012 -17.648 1.00 25.00 C ATOM 521 O ALA B 14 1.895 -5.562 -18.753 1.00 25.00 O ATOM 522 CB ALA B 14 -0.713 -5.762 -16.752 1.00 25.00 C ATOM 0 H ALA B 14 -0.027 -7.951 -15.766 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.178 -6.959 -18.418 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -0.835 -4.857 -17.347 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -1.680 -6.252 -16.635 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -0.318 -5.500 -15.770 1.00 25.00 H new ATOM 528 N LEU B 15 2.415 -5.976 -16.605 1.00 25.00 N ATOM 529 CA LEU B 15 3.713 -5.347 -16.707 1.00 25.00 C ATOM 530 C LEU B 15 4.620 -6.095 -17.662 1.00 25.00 C ATOM 531 O LEU B 15 5.353 -5.455 -18.431 1.00 25.00 O ATOM 532 CB LEU B 15 4.358 -5.214 -15.324 1.00 25.00 C ATOM 533 CG LEU B 15 3.574 -4.249 -14.409 1.00 25.00 C ATOM 534 CD1 LEU B 15 4.038 -4.340 -12.963 1.00 25.00 C ATOM 535 CD2 LEU B 15 3.687 -2.844 -14.922 1.00 25.00 C ATOM 0 H LEU B 15 2.202 -6.373 -15.690 1.00 25.00 H new ATOM 0 HA LEU B 15 3.568 -4.346 -17.114 1.00 25.00 H new ATOM 0 HB2 LEU B 15 4.412 -6.196 -14.854 1.00 25.00 H new ATOM 0 HB3 LEU B 15 5.382 -4.857 -15.435 1.00 25.00 H new ATOM 0 HG LEU B 15 2.525 -4.546 -14.428 1.00 25.00 H new ATOM 0 HD11 LEU B 15 3.462 -3.646 -12.352 1.00 25.00 H new ATOM 0 HD12 LEU B 15 3.889 -5.356 -12.596 1.00 25.00 H new ATOM 0 HD13 LEU B 15 5.096 -4.084 -12.904 1.00 25.00 H new ATOM 0 HD21 LEU B 15 3.130 -2.172 -14.269 1.00 25.00 H new ATOM 0 HD22 LEU B 15 4.735 -2.546 -14.940 1.00 25.00 H new ATOM 0 HD23 LEU B 15 3.278 -2.791 -15.931 1.00 25.00 H new ATOM 547 N TYR B 16 4.522 -7.402 -17.711 1.00 25.00 N ATOM 548 CA TYR B 16 5.304 -8.194 -18.643 1.00 25.00 C ATOM 549 C TYR B 16 4.903 -7.785 -20.073 1.00 25.00 C ATOM 550 O TYR B 16 5.753 -7.513 -20.909 1.00 25.00 O ATOM 551 CB TYR B 16 5.071 -9.667 -18.397 1.00 25.00 C ATOM 552 CG TYR B 16 5.665 -10.599 -19.425 1.00 25.00 C ATOM 553 CD1 TYR B 16 7.046 -10.902 -19.405 1.00 25.00 C ATOM 554 CD2 TYR B 16 4.842 -11.198 -20.415 1.00 25.00 C ATOM 555 CE1 TYR B 16 7.617 -11.794 -20.366 1.00 25.00 C ATOM 556 CE2 TYR B 16 5.419 -12.071 -21.389 1.00 25.00 C ATOM 557 CZ TYR B 16 6.804 -12.378 -21.354 1.00 25.00 C ATOM 558 OH TYR B 16 7.410 -13.188 -22.296 1.00 25.00 O ATOM 0 H TYR B 16 3.903 -7.948 -17.112 1.00 25.00 H new ATOM 0 HA TYR B 16 6.370 -8.011 -18.505 1.00 25.00 H new ATOM 0 HB2 TYR B 16 5.480 -9.924 -17.420 1.00 25.00 H new ATOM 0 HB3 TYR B 16 3.997 -9.844 -18.349 1.00 25.00 H new ATOM 0 HD1 TYR B 16 7.679 -10.453 -18.653 1.00 25.00 H new ATOM 0 HD2 TYR B 16 3.782 -10.994 -20.432 1.00 25.00 H new ATOM 0 HE1 TYR B 16 8.673 -12.019 -20.333 1.00 25.00 H new ATOM 0 HE2 TYR B 16 4.795 -12.501 -22.159 1.00 25.00 H new ATOM 0 HH TYR B 16 6.734 -13.528 -22.919 1.00 25.00 H new ATOM 568 N LEU B 17 3.610 -7.716 -20.355 1.00 25.00 N ATOM 569 CA LEU B 17 3.151 -7.413 -21.720 1.00 25.00 C ATOM 570 C LEU B 17 3.442 -6.000 -22.103 1.00 25.00 C ATOM 571 O LEU B 17 3.746 -5.719 -23.236 1.00 25.00 O ATOM 572 CB LEU B 17 1.624 -7.612 -21.784 1.00 25.00 C ATOM 573 CG LEU B 17 1.091 -9.049 -21.730 1.00 25.00 C ATOM 574 CD1 LEU B 17 -0.479 -9.064 -21.551 1.00 25.00 C ATOM 575 CD2 LEU B 17 1.527 -9.838 -22.969 1.00 25.00 C ATOM 0 H LEU B 17 2.864 -7.862 -19.675 1.00 25.00 H new ATOM 0 HA LEU B 17 3.677 -8.078 -22.405 1.00 25.00 H new ATOM 0 HB2 LEU B 17 1.178 -7.057 -20.958 1.00 25.00 H new ATOM 0 HB3 LEU B 17 1.264 -7.155 -22.706 1.00 25.00 H new ATOM 0 HG LEU B 17 1.522 -9.541 -20.858 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -0.831 -10.095 -21.516 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -0.744 -8.558 -20.623 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -0.946 -8.550 -22.391 1.00 25.00 H new ATOM 0 HD21 LEU B 17 1.137 -10.854 -22.909 1.00 25.00 H new ATOM 0 HD22 LEU B 17 1.139 -9.353 -23.865 1.00 25.00 H new ATOM 0 HD23 LEU B 17 2.616 -9.869 -23.016 1.00 25.00 H new ATOM 587 N VAL B 18 3.324 -5.075 -21.157 1.00 25.00 N ATOM 588 CA VAL B 18 3.437 -3.654 -21.505 1.00 25.00 C ATOM 589 C VAL B 18 4.894 -3.185 -21.633 1.00 25.00 C ATOM 590 O VAL B 18 5.188 -2.220 -22.330 1.00 25.00 O ATOM 591 CB VAL B 18 2.626 -2.774 -20.494 1.00 25.00 C ATOM 592 CG1 VAL B 18 3.468 -2.295 -19.374 1.00 25.00 C ATOM 593 CG2 VAL B 18 1.949 -1.581 -21.195 1.00 25.00 C ATOM 0 H VAL B 18 3.155 -5.269 -20.170 1.00 25.00 H new ATOM 0 HA VAL B 18 2.999 -3.528 -22.495 1.00 25.00 H new ATOM 0 HB VAL B 18 1.849 -3.418 -20.081 1.00 25.00 H new ATOM 0 HG11 VAL B 18 2.864 -1.689 -18.698 1.00 25.00 H new ATOM 0 HG12 VAL B 18 3.873 -3.150 -18.832 1.00 25.00 H new ATOM 0 HG13 VAL B 18 4.288 -1.693 -19.767 1.00 25.00 H new ATOM 0 HG21 VAL B 18 1.396 -0.994 -20.462 1.00 25.00 H new ATOM 0 HG22 VAL B 18 2.709 -0.955 -21.663 1.00 25.00 H new ATOM 0 HG23 VAL B 18 1.262 -1.949 -21.958 1.00 25.00 H new ATOM 603 N CYS B 19 5.801 -3.869 -20.919 1.00 25.00 N ATOM 604 CA CYS B 19 7.212 -3.485 -20.901 1.00 25.00 C ATOM 605 C CYS B 19 8.112 -4.311 -21.819 1.00 25.00 C ATOM 606 O CYS B 19 9.123 -3.830 -22.329 1.00 25.00 O ATOM 607 CB CYS B 19 7.760 -3.608 -19.467 1.00 25.00 C ATOM 608 SG CYS B 19 9.145 -2.477 -19.028 1.00 25.00 S ATOM 0 H CYS B 19 5.579 -4.686 -20.351 1.00 25.00 H new ATOM 0 HA CYS B 19 7.235 -2.460 -21.270 1.00 25.00 H new ATOM 0 HB2 CYS B 19 6.940 -3.433 -18.770 1.00 25.00 H new ATOM 0 HB3 CYS B 19 8.094 -4.634 -19.314 1.00 25.00 H new ATOM 613 N GLY B 20 7.735 -5.578 -21.948 1.00 25.00 N ATOM 614 CA GLY B 20 8.461 -6.529 -22.761 1.00 25.00 C ATOM 615 C GLY B 20 9.363 -7.440 -21.964 1.00 25.00 C ATOM 616 O GLY B 20 8.897 -8.229 -21.151 1.00 25.00 O ATOM 0 H GLY B 20 6.913 -5.970 -21.487 1.00 25.00 H new ATOM 0 HA2 GLY B 20 7.748 -7.135 -23.320 1.00 25.00 H new ATOM 0 HA3 GLY B 20 9.060 -5.987 -23.492 1.00 25.00 H new ATOM 620 N GLU B 21 10.675 -7.378 -22.177 1.00 25.00 N ATOM 621 CA GLU B 21 11.570 -8.326 -21.493 1.00 25.00 C ATOM 622 C GLU B 21 12.382 -7.712 -20.355 1.00 25.00 C ATOM 623 O GLU B 21 12.965 -8.434 -19.543 1.00 25.00 O ATOM 624 CB GLU B 21 12.561 -8.960 -22.482 1.00 25.00 C ATOM 625 CG GLU B 21 11.915 -9.975 -23.433 1.00 25.00 C ATOM 626 CD GLU B 21 12.940 -10.715 -24.242 1.00 25.00 C ATOM 627 OE1 GLU B 21 14.007 -10.287 -24.554 1.00 25.00 O ATOM 628 OE2 GLU B 21 12.534 -11.877 -24.649 1.00 25.00 O ATOM 0 H GLU B 21 11.136 -6.709 -22.794 1.00 25.00 H new ATOM 0 HA GLU B 21 10.900 -9.072 -21.066 1.00 25.00 H new ATOM 0 HB2 GLU B 21 13.029 -8.171 -23.070 1.00 25.00 H new ATOM 0 HB3 GLU B 21 13.355 -9.454 -21.922 1.00 25.00 H new ATOM 0 HG2 GLU B 21 11.324 -10.687 -22.857 1.00 25.00 H new ATOM 0 HG3 GLU B 21 11.228 -9.458 -24.103 1.00 25.00 H new ATOM 636 N ARG B 22 12.443 -6.390 -20.316 1.00 25.00 N ATOM 637 CA ARG B 22 13.256 -5.717 -19.301 1.00 25.00 C ATOM 638 C ARG B 22 12.733 -5.996 -17.902 1.00 25.00 C ATOM 639 O ARG B 22 13.497 -6.081 -16.947 1.00 25.00 O ATOM 640 CB ARG B 22 13.307 -4.194 -19.560 1.00 25.00 C ATOM 641 CG ARG B 22 14.243 -3.770 -20.688 1.00 25.00 C ATOM 642 CD ARG B 22 15.739 -4.144 -20.419 1.00 25.00 C ATOM 643 NE ARG B 22 16.273 -3.562 -19.177 1.00 25.00 N ATOM 644 CZ ARG B 22 17.544 -3.602 -18.760 1.00 25.00 C ATOM 645 NH1 ARG B 22 18.460 -4.210 -19.439 1.00 25.00 N ATOM 646 NH2 ARG B 22 17.857 -2.989 -17.642 1.00 25.00 N ATOM 0 H ARG B 22 11.952 -5.768 -20.958 1.00 25.00 H new ATOM 0 HA ARG B 22 14.268 -6.116 -19.371 1.00 25.00 H new ATOM 0 HB2 ARG B 22 12.301 -3.845 -19.791 1.00 25.00 H new ATOM 0 HB3 ARG B 22 13.616 -3.693 -18.642 1.00 25.00 H new ATOM 0 HG2 ARG B 22 13.919 -4.240 -21.617 1.00 25.00 H new ATOM 0 HG3 ARG B 22 14.164 -2.692 -20.831 1.00 25.00 H new ATOM 0 HD2 ARG B 22 15.832 -5.229 -20.372 1.00 25.00 H new ATOM 0 HD3 ARG B 22 16.346 -3.808 -21.259 1.00 25.00 H new ATOM 0 HE ARG B 22 15.607 -3.080 -18.573 1.00 25.00 H new ATOM 0 HH11 ARG B 22 18.222 -4.674 -20.315 1.00 25.00 H new ATOM 0 HH12 ARG B 22 19.421 -4.226 -19.099 1.00 25.00 H new ATOM 0 HH21 ARG B 22 17.138 -2.497 -17.112 1.00 25.00 H new ATOM 0 HH22 ARG B 22 18.819 -3.005 -17.304 1.00 25.00 H new ATOM 660 N GLY B 23 11.412 -6.152 -17.815 1.00 25.00 N ATOM 661 CA GLY B 23 10.785 -6.453 -16.549 1.00 25.00 C ATOM 662 C GLY B 23 10.817 -5.349 -15.495 1.00 25.00 C ATOM 663 O GLY B 23 11.434 -4.294 -15.670 1.00 25.00 O ATOM 0 H GLY B 23 10.769 -6.074 -18.603 1.00 25.00 H new ATOM 0 HA2 GLY B 23 9.744 -6.715 -16.737 1.00 25.00 H new ATOM 0 HA3 GLY B 23 11.266 -7.338 -16.132 1.00 25.00 H new ATOM 667 N PHE B 24 10.106 -5.615 -14.405 1.00 25.00 N ATOM 668 CA PHE B 24 10.011 -4.694 -13.294 1.00 25.00 C ATOM 669 C PHE B 24 10.559 -5.358 -12.076 1.00 25.00 C ATOM 670 O PHE B 24 10.982 -6.520 -12.154 1.00 25.00 O ATOM 671 CB PHE B 24 8.534 -4.268 -13.076 1.00 25.00 C ATOM 672 CG PHE B 24 7.656 -5.391 -12.622 1.00 25.00 C ATOM 673 CD1 PHE B 24 7.257 -6.415 -13.519 1.00 25.00 C ATOM 674 CD2 PHE B 24 7.212 -5.438 -11.270 1.00 25.00 C ATOM 675 CE1 PHE B 24 6.434 -7.460 -13.090 1.00 25.00 C ATOM 676 CE2 PHE B 24 6.375 -6.498 -10.833 1.00 25.00 C ATOM 677 CZ PHE B 24 5.994 -7.504 -11.728 1.00 25.00 C ATOM 0 H PHE B 24 9.580 -6.479 -14.273 1.00 25.00 H new ATOM 0 HA PHE B 24 10.589 -3.794 -13.504 1.00 25.00 H new ATOM 0 HB2 PHE B 24 8.499 -3.467 -12.337 1.00 25.00 H new ATOM 0 HB3 PHE B 24 8.139 -3.861 -14.007 1.00 25.00 H new ATOM 0 HD1 PHE B 24 7.593 -6.387 -14.545 1.00 25.00 H new ATOM 0 HD2 PHE B 24 7.512 -4.667 -10.576 1.00 25.00 H new ATOM 0 HE1 PHE B 24 6.131 -8.231 -13.783 1.00 25.00 H new ATOM 0 HE2 PHE B 24 6.032 -6.528 -9.809 1.00 25.00 H new ATOM 0 HZ PHE B 24 5.366 -8.316 -11.391 1.00 25.00 H new