USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 321 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 180:sc= 0.0756 USER MOD Set 1.2: A 15 GLN : amide:sc= -18.9! C(o=-19!,f=-25!) USER MOD Single : A 5 GLN : amide:sc= -0.182 X(o=-0.18,f=-0.026) USER MOD Single : A 8 THR OG1 : rot -35:sc= 0.703 USER MOD Single : A 9 SER OG : rot 180:sc= -0.455 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN :FLIP amide:sc= 0.883 F(o=-0.0092,f=0.88) USER MOD Single : A 19 TYR OH : rot 130:sc= -0.776 USER MOD Single : A 21 ASN : amide:sc= -0.323 K(o=-0.32,f=-3.4!) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -3.66! C(o=-3.7!,f=-6.5!) USER MOD Single : B 9 SER OG : rot 54:sc= 0.124 USER MOD Single : B 10 HIS : no HD1:sc= -0.187 X(o=-0.19,f=-0.45) USER MOD Single : B 16 HIS :FLIP no HD1:sc= -3.5! C(o=-6.2!,f=-3.5!) USER MOD Single : B 26 TYR OH : rot 180:sc= -1.45 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 0.031 3.697 6.238 1.00 0.00 N ATOM 11 CA ILE A 2 0.937 3.140 5.195 1.00 0.00 C ATOM 12 C ILE A 2 1.604 4.280 4.432 1.00 0.00 C ATOM 13 O ILE A 2 2.664 4.126 3.863 1.00 0.00 O ATOM 14 CB ILE A 2 0.117 2.311 4.215 1.00 0.00 C ATOM 15 CG1 ILE A 2 -1.069 3.146 3.725 1.00 0.00 C ATOM 16 CG2 ILE A 2 -0.400 1.057 4.912 1.00 0.00 C ATOM 17 CD1 ILE A 2 -1.607 2.561 2.419 1.00 0.00 C ATOM 0 HA ILE A 2 1.698 2.521 5.671 1.00 0.00 H new ATOM 0 HB ILE A 2 0.741 2.021 3.369 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.855 3.157 4.480 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.759 4.180 3.571 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.986 0.465 4.209 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.443 0.465 5.269 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.027 1.343 5.757 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.451 3.158 2.073 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -0.821 2.573 1.664 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.933 1.535 2.587 1.00 0.00 H new ATOM 29 N VAL A 3 0.989 5.422 4.401 1.00 0.00 N ATOM 30 CA VAL A 3 1.592 6.560 3.664 1.00 0.00 C ATOM 31 C VAL A 3 2.566 7.289 4.587 1.00 0.00 C ATOM 32 O VAL A 3 3.590 7.787 4.163 1.00 0.00 O ATOM 33 CB VAL A 3 0.479 7.502 3.223 1.00 0.00 C ATOM 34 CG1 VAL A 3 0.976 8.378 2.071 1.00 0.00 C ATOM 35 CG2 VAL A 3 -0.716 6.663 2.758 1.00 0.00 C ATOM 0 H VAL A 3 0.096 5.618 4.853 1.00 0.00 H new ATOM 0 HA VAL A 3 2.132 6.204 2.786 1.00 0.00 H new ATOM 0 HB VAL A 3 0.181 8.144 4.052 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.179 9.052 1.756 1.00 0.00 H new ATOM 0 HG12 VAL A 3 1.835 8.962 2.402 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.269 7.745 1.233 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.522 7.324 2.439 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.414 6.030 1.924 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.064 6.038 3.580 1.00 0.00 H new ATOM 45 N GLU A 4 2.259 7.337 5.855 1.00 0.00 N ATOM 46 CA GLU A 4 3.171 8.013 6.820 1.00 0.00 C ATOM 47 C GLU A 4 4.184 6.992 7.347 1.00 0.00 C ATOM 48 O GLU A 4 4.749 7.156 8.409 1.00 0.00 O ATOM 49 CB GLU A 4 2.351 8.572 7.987 1.00 0.00 C ATOM 50 CG GLU A 4 3.218 9.519 8.820 1.00 0.00 C ATOM 51 CD GLU A 4 2.846 10.969 8.499 1.00 0.00 C ATOM 52 OE1 GLU A 4 1.668 11.281 8.544 1.00 0.00 O ATOM 53 OE2 GLU A 4 3.747 11.741 8.215 1.00 0.00 O ATOM 0 H GLU A 4 1.415 6.937 6.264 1.00 0.00 H new ATOM 0 HA GLU A 4 3.696 8.830 6.325 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.477 9.102 7.609 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.984 7.756 8.610 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.073 9.322 9.882 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.273 9.347 8.605 1.00 0.00 H new ATOM 60 N GLN A 5 4.412 5.936 6.611 1.00 0.00 N ATOM 61 CA GLN A 5 5.383 4.899 7.067 1.00 0.00 C ATOM 62 C GLN A 5 5.961 4.168 5.853 1.00 0.00 C ATOM 63 O GLN A 5 7.159 4.098 5.668 1.00 0.00 O ATOM 64 CB GLN A 5 4.661 3.895 7.970 1.00 0.00 C ATOM 65 CG GLN A 5 5.680 3.190 8.869 1.00 0.00 C ATOM 66 CD GLN A 5 5.546 1.676 8.709 1.00 0.00 C ATOM 67 OE1 GLN A 5 6.531 0.978 8.563 1.00 0.00 O ATOM 68 NE2 GLN A 5 4.359 1.131 8.729 1.00 0.00 N ATOM 0 H GLN A 5 3.967 5.747 5.713 1.00 0.00 H new ATOM 0 HA GLN A 5 6.192 5.375 7.620 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.917 4.408 8.579 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.127 3.163 7.364 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.690 3.505 8.607 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.518 3.471 9.909 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.532 1.715 8.851 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.259 0.121 8.622 1.00 0.00 H new ATOM 77 N CYS A 6 5.116 3.617 5.026 1.00 0.00 N ATOM 78 CA CYS A 6 5.610 2.886 3.826 1.00 0.00 C ATOM 79 C CYS A 6 6.219 3.878 2.832 1.00 0.00 C ATOM 80 O CYS A 6 7.118 3.549 2.088 1.00 0.00 O ATOM 81 CB CYS A 6 4.449 2.144 3.165 1.00 0.00 C ATOM 82 SG CYS A 6 3.534 1.234 4.432 1.00 0.00 S ATOM 0 H CYS A 6 4.102 3.642 5.130 1.00 0.00 H new ATOM 0 HA CYS A 6 6.372 2.168 4.130 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.790 2.850 2.659 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.824 1.458 2.406 1.00 0.00 H new ATOM 87 N CYS A 7 5.746 5.091 2.820 1.00 0.00 N ATOM 88 CA CYS A 7 6.315 6.097 1.881 1.00 0.00 C ATOM 89 C CYS A 7 7.546 6.738 2.523 1.00 0.00 C ATOM 90 O CYS A 7 8.413 7.256 1.850 1.00 0.00 O ATOM 91 CB CYS A 7 5.269 7.175 1.586 1.00 0.00 C ATOM 92 SG CYS A 7 6.044 8.525 0.665 1.00 0.00 S ATOM 0 H CYS A 7 4.992 5.430 3.418 1.00 0.00 H new ATOM 0 HA CYS A 7 6.598 5.610 0.948 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.446 6.752 1.010 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.845 7.551 2.517 1.00 0.00 H new ATOM 97 N THR A 8 7.630 6.698 3.824 1.00 0.00 N ATOM 98 CA THR A 8 8.804 7.293 4.519 1.00 0.00 C ATOM 99 C THR A 8 9.930 6.258 4.565 1.00 0.00 C ATOM 100 O THR A 8 11.081 6.584 4.777 1.00 0.00 O ATOM 101 CB THR A 8 8.405 7.687 5.942 1.00 0.00 C ATOM 102 OG1 THR A 8 8.229 6.516 6.726 1.00 0.00 O ATOM 103 CG2 THR A 8 7.098 8.479 5.903 1.00 0.00 C ATOM 0 H THR A 8 6.933 6.277 4.438 1.00 0.00 H new ATOM 0 HA THR A 8 9.144 8.180 3.984 1.00 0.00 H new ATOM 0 HB THR A 8 9.189 8.303 6.383 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.848 5.804 6.170 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.813 8.760 6.917 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.235 9.378 5.302 1.00 0.00 H new ATOM 0 HG23 THR A 8 6.313 7.864 5.463 1.00 0.00 H new ATOM 111 N SER A 9 9.601 5.014 4.362 1.00 0.00 N ATOM 112 CA SER A 9 10.635 3.942 4.383 1.00 0.00 C ATOM 113 C SER A 9 10.097 2.722 3.635 1.00 0.00 C ATOM 114 O SER A 9 9.178 2.827 2.851 1.00 0.00 O ATOM 115 CB SER A 9 10.951 3.563 5.830 1.00 0.00 C ATOM 116 OG SER A 9 10.168 2.435 6.202 1.00 0.00 O ATOM 0 H SER A 9 8.651 4.690 4.181 1.00 0.00 H new ATOM 0 HA SER A 9 11.547 4.296 3.902 1.00 0.00 H new ATOM 0 HB2 SER A 9 12.012 3.335 5.935 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.739 4.402 6.493 1.00 0.00 H new ATOM 0 HG SER A 9 10.369 2.188 7.129 1.00 0.00 H new ATOM 122 N ILE A 10 10.651 1.563 3.867 1.00 0.00 N ATOM 123 CA ILE A 10 10.145 0.354 3.159 1.00 0.00 C ATOM 124 C ILE A 10 9.007 -0.258 3.981 1.00 0.00 C ATOM 125 O ILE A 10 8.952 -0.119 5.188 1.00 0.00 O ATOM 126 CB ILE A 10 11.302 -0.646 2.963 1.00 0.00 C ATOM 127 CG1 ILE A 10 11.892 -0.446 1.568 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.807 -2.091 3.089 1.00 0.00 C ATOM 129 CD1 ILE A 10 13.389 -0.746 1.596 1.00 0.00 C ATOM 0 H ILE A 10 11.426 1.402 4.511 1.00 0.00 H new ATOM 0 HA ILE A 10 9.759 0.617 2.174 1.00 0.00 H new ATOM 0 HB ILE A 10 12.053 -0.467 3.732 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.393 -1.101 0.854 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.722 0.578 1.234 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.643 -2.776 2.946 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.378 -2.244 4.079 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.048 -2.283 2.331 1.00 0.00 H new ATOM 0 HD11 ILE A 10 13.808 -0.603 0.600 1.00 0.00 H new ATOM 0 HD12 ILE A 10 13.882 -0.073 2.297 1.00 0.00 H new ATOM 0 HD13 ILE A 10 13.548 -1.777 1.911 1.00 0.00 H new ATOM 141 N CYS A 11 8.087 -0.916 3.333 1.00 0.00 N ATOM 142 CA CYS A 11 6.940 -1.517 4.070 1.00 0.00 C ATOM 143 C CYS A 11 6.796 -2.993 3.686 1.00 0.00 C ATOM 144 O CYS A 11 7.245 -3.419 2.641 1.00 0.00 O ATOM 145 CB CYS A 11 5.664 -0.764 3.689 1.00 0.00 C ATOM 146 SG CYS A 11 4.901 -0.057 5.171 1.00 0.00 S ATOM 0 H CYS A 11 8.079 -1.064 2.324 1.00 0.00 H new ATOM 0 HA CYS A 11 7.111 -1.444 5.144 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.897 0.027 2.976 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.965 -1.440 3.197 1.00 0.00 H new ATOM 151 N SER A 12 6.161 -3.777 4.519 1.00 0.00 N ATOM 152 CA SER A 12 5.981 -5.219 4.197 1.00 0.00 C ATOM 153 C SER A 12 4.627 -5.416 3.517 1.00 0.00 C ATOM 154 O SER A 12 3.848 -4.495 3.379 1.00 0.00 O ATOM 155 CB SER A 12 6.019 -6.037 5.488 1.00 0.00 C ATOM 156 OG SER A 12 5.777 -5.178 6.594 1.00 0.00 O ATOM 0 H SER A 12 5.760 -3.478 5.408 1.00 0.00 H new ATOM 0 HA SER A 12 6.780 -5.548 3.533 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.268 -6.826 5.454 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.988 -6.524 5.596 1.00 0.00 H new ATOM 0 HG SER A 12 5.799 -5.699 7.424 1.00 0.00 H new ATOM 162 N LEU A 13 4.331 -6.611 3.102 1.00 0.00 N ATOM 163 CA LEU A 13 3.019 -6.864 2.448 1.00 0.00 C ATOM 164 C LEU A 13 1.998 -7.227 3.528 1.00 0.00 C ATOM 165 O LEU A 13 0.951 -7.775 3.253 1.00 0.00 O ATOM 166 CB LEU A 13 3.165 -8.024 1.459 1.00 0.00 C ATOM 167 CG LEU A 13 1.830 -8.288 0.758 1.00 0.00 C ATOM 168 CD1 LEU A 13 1.218 -6.963 0.304 1.00 0.00 C ATOM 169 CD2 LEU A 13 2.065 -9.183 -0.461 1.00 0.00 C ATOM 0 H LEU A 13 4.940 -7.425 3.186 1.00 0.00 H new ATOM 0 HA LEU A 13 2.685 -5.976 1.910 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.932 -7.789 0.721 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.493 -8.921 1.984 1.00 0.00 H new ATOM 0 HG LEU A 13 1.149 -8.783 1.450 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.268 -7.153 -0.195 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.051 -6.323 1.171 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.898 -6.466 -0.388 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.116 -9.372 -0.962 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.747 -8.686 -1.151 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.500 -10.129 -0.139 1.00 0.00 H new ATOM 181 N TYR A 14 2.311 -6.940 4.764 1.00 0.00 N ATOM 182 CA TYR A 14 1.378 -7.286 5.869 1.00 0.00 C ATOM 183 C TYR A 14 0.581 -6.065 6.339 1.00 0.00 C ATOM 184 O TYR A 14 -0.500 -6.203 6.874 1.00 0.00 O ATOM 185 CB TYR A 14 2.177 -7.843 7.040 1.00 0.00 C ATOM 186 CG TYR A 14 1.245 -8.602 7.941 1.00 0.00 C ATOM 187 CD1 TYR A 14 0.329 -7.906 8.734 1.00 0.00 C ATOM 188 CD2 TYR A 14 1.292 -9.995 7.977 1.00 0.00 C ATOM 189 CE1 TYR A 14 -0.545 -8.608 9.569 1.00 0.00 C ATOM 190 CE2 TYR A 14 0.421 -10.702 8.813 1.00 0.00 C ATOM 191 CZ TYR A 14 -0.498 -10.008 9.610 1.00 0.00 C ATOM 192 OH TYR A 14 -1.359 -10.701 10.433 1.00 0.00 O ATOM 0 H TYR A 14 3.174 -6.480 5.053 1.00 0.00 H new ATOM 0 HA TYR A 14 0.672 -8.028 5.497 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.970 -8.498 6.679 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.657 -7.033 7.589 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.296 -6.827 8.702 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.000 -10.528 7.360 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.255 -8.072 10.181 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.457 -11.781 8.844 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.196 -11.663 10.341 1.00 0.00 H new ATOM 202 N GLN A 15 1.083 -4.876 6.159 1.00 0.00 N ATOM 203 CA GLN A 15 0.291 -3.698 6.631 1.00 0.00 C ATOM 204 C GLN A 15 -0.785 -3.385 5.596 1.00 0.00 C ATOM 205 O GLN A 15 -1.867 -2.940 5.929 1.00 0.00 O ATOM 206 CB GLN A 15 1.166 -2.453 6.867 1.00 0.00 C ATOM 207 CG GLN A 15 2.635 -2.745 6.570 1.00 0.00 C ATOM 208 CD GLN A 15 2.935 -2.511 5.084 1.00 0.00 C ATOM 209 OE1 GLN A 15 4.067 -2.600 4.674 1.00 0.00 O ATOM 210 NE2 GLN A 15 1.975 -2.210 4.252 1.00 0.00 N ATOM 0 H GLN A 15 1.980 -4.667 5.720 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.157 -3.956 7.591 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.820 -1.637 6.233 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.060 -2.122 7.900 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.271 -2.105 7.181 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.869 -3.775 6.837 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.015 -2.132 4.588 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.185 -2.053 3.266 1.00 0.00 H new ATOM 219 N LEU A 16 -0.508 -3.621 4.345 1.00 0.00 N ATOM 220 CA LEU A 16 -1.535 -3.342 3.302 1.00 0.00 C ATOM 221 C LEU A 16 -2.687 -4.333 3.465 1.00 0.00 C ATOM 222 O LEU A 16 -3.746 -4.166 2.895 1.00 0.00 O ATOM 223 CB LEU A 16 -0.929 -3.491 1.904 1.00 0.00 C ATOM 224 CG LEU A 16 0.181 -2.457 1.681 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.296 -2.165 0.185 1.00 0.00 C ATOM 226 CD2 LEU A 16 -0.139 -1.152 2.421 1.00 0.00 C ATOM 0 H LEU A 16 0.377 -3.992 4.000 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.898 -2.321 3.419 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.526 -4.496 1.782 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.706 -3.366 1.150 1.00 0.00 H new ATOM 0 HG LEU A 16 1.119 -2.859 2.065 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.083 -1.430 0.017 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.538 -3.085 -0.348 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.652 -1.772 -0.183 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.661 -0.431 2.250 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.080 -0.745 2.050 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.226 -1.351 3.489 1.00 0.00 H new ATOM 238 N GLU A 17 -2.492 -5.360 4.246 1.00 0.00 N ATOM 239 CA GLU A 17 -3.585 -6.346 4.451 1.00 0.00 C ATOM 240 C GLU A 17 -4.745 -5.632 5.139 1.00 0.00 C ATOM 241 O GLU A 17 -5.896 -5.988 4.987 1.00 0.00 O ATOM 242 CB GLU A 17 -3.095 -7.492 5.343 1.00 0.00 C ATOM 243 CG GLU A 17 -1.722 -7.971 4.865 1.00 0.00 C ATOM 244 CD GLU A 17 -1.321 -9.220 5.652 1.00 0.00 C ATOM 245 OE1 GLU A 17 -1.128 -9.104 6.852 1.00 0.00 O ATOM 246 OE2 GLU A 17 -1.213 -10.270 5.042 1.00 0.00 O ATOM 0 H GLU A 17 -1.626 -5.557 4.748 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.901 -6.757 3.492 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.033 -7.158 6.379 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.808 -8.316 5.316 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.753 -8.193 3.798 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.980 -7.185 5.006 1.00 0.00 H new ATOM 253 N ASN A 18 -4.434 -4.616 5.895 1.00 0.00 N ATOM 254 CA ASN A 18 -5.498 -3.852 6.608 1.00 0.00 C ATOM 255 C ASN A 18 -6.345 -3.082 5.590 1.00 0.00 C ATOM 256 O ASN A 18 -7.483 -2.741 5.847 1.00 0.00 O ATOM 257 CB ASN A 18 -4.843 -2.858 7.570 1.00 0.00 C ATOM 258 CG ASN A 18 -3.956 -3.613 8.563 1.00 0.00 C ATOM 259 OD1 ASN A 18 -4.510 -4.334 9.498 1.00 0.00 O flip ATOM 260 ND2 ASN A 18 -2.745 -3.545 8.486 1.00 0.00 N flip ATOM 0 H ASN A 18 -3.484 -4.280 6.051 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.133 -4.543 7.163 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.248 -2.135 7.012 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.608 -2.296 8.105 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.311 -2.981 7.755 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.162 -4.052 9.152 1.00 0.00 H new ATOM 267 N TYR A 19 -5.796 -2.794 4.441 1.00 0.00 N ATOM 268 CA TYR A 19 -6.563 -2.033 3.413 1.00 0.00 C ATOM 269 C TYR A 19 -7.517 -2.964 2.662 1.00 0.00 C ATOM 270 O TYR A 19 -8.211 -2.548 1.758 1.00 0.00 O ATOM 271 CB TYR A 19 -5.587 -1.402 2.418 1.00 0.00 C ATOM 272 CG TYR A 19 -5.169 -0.044 2.924 1.00 0.00 C ATOM 273 CD1 TYR A 19 -5.984 1.066 2.683 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.973 0.102 3.634 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.606 2.328 3.156 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.592 1.364 4.107 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.411 2.477 3.868 1.00 0.00 C ATOM 278 OH TYR A 19 -4.035 3.720 4.334 1.00 0.00 O ATOM 0 H TYR A 19 -4.848 -3.053 4.169 1.00 0.00 H new ATOM 0 HA TYR A 19 -7.144 -1.256 3.910 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.713 -2.041 2.293 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.057 -1.309 1.439 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -6.905 0.950 2.132 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.344 -0.757 3.817 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.236 3.186 2.972 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.669 1.480 4.655 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.800 3.656 5.283 1.00 0.00 H new ATOM 288 N CYS A 20 -7.561 -4.218 3.018 1.00 0.00 N ATOM 289 CA CYS A 20 -8.478 -5.152 2.303 1.00 0.00 C ATOM 290 C CYS A 20 -9.822 -5.211 3.031 1.00 0.00 C ATOM 291 O CYS A 20 -9.884 -5.274 4.241 1.00 0.00 O ATOM 292 CB CYS A 20 -7.864 -6.553 2.256 1.00 0.00 C ATOM 293 SG CYS A 20 -6.447 -6.570 1.125 1.00 0.00 S ATOM 0 H CYS A 20 -7.007 -4.635 3.766 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.629 -4.791 1.286 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.547 -6.854 3.254 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.611 -7.276 1.928 1.00 0.00 H new ATOM 298 N ASN A 21 -10.901 -5.194 2.295 1.00 0.00 N ATOM 299 CA ASN A 21 -12.243 -5.252 2.935 1.00 0.00 C ATOM 300 C ASN A 21 -12.682 -6.711 3.068 1.00 0.00 C ATOM 301 O ASN A 21 -12.909 -7.142 4.187 1.00 0.00 O ATOM 302 CB ASN A 21 -13.250 -4.492 2.070 1.00 0.00 C ATOM 303 CG ASN A 21 -14.266 -3.785 2.970 1.00 0.00 C ATOM 304 OD1 ASN A 21 -14.154 -3.827 4.179 1.00 0.00 O ATOM 305 ND2 ASN A 21 -15.257 -3.133 2.428 1.00 0.00 N ATOM 306 OXT ASN A 21 -12.784 -7.373 2.047 1.00 0.00 O ATOM 0 H ASN A 21 -10.909 -5.142 1.276 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.196 -4.797 3.924 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -12.732 -3.764 1.446 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.761 -5.181 1.398 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -15.939 -2.658 3.019 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -15.350 -3.098 1.413 1.00 0.00 H new ATOM 366 N GLN B 4 10.532 -2.043 -1.268 1.00 0.00 N ATOM 367 CA GLN B 4 10.913 -0.677 -1.730 1.00 0.00 C ATOM 368 C GLN B 4 10.143 0.369 -0.920 1.00 0.00 C ATOM 369 O GLN B 4 9.639 0.092 0.149 1.00 0.00 O ATOM 370 CB GLN B 4 10.568 -0.524 -3.214 1.00 0.00 C ATOM 371 CG GLN B 4 10.987 -1.782 -3.979 1.00 0.00 C ATOM 372 CD GLN B 4 12.200 -1.467 -4.855 1.00 0.00 C ATOM 373 OE1 GLN B 4 13.318 -1.443 -4.378 1.00 0.00 O ATOM 374 NE2 GLN B 4 12.028 -1.224 -6.125 1.00 0.00 N ATOM 0 HA GLN B 4 11.984 -0.533 -1.588 1.00 0.00 H new ATOM 0 HB2 GLN B 4 9.498 -0.356 -3.332 1.00 0.00 H new ATOM 0 HB3 GLN B 4 11.075 0.348 -3.626 1.00 0.00 H new ATOM 0 HG2 GLN B 4 11.229 -2.582 -3.279 1.00 0.00 H new ATOM 0 HG3 GLN B 4 10.162 -2.137 -4.596 1.00 0.00 H new ATOM 0 HE21 GLN B 4 11.090 -1.244 -6.526 1.00 0.00 H new ATOM 0 HE22 GLN B 4 12.831 -1.014 -6.717 1.00 0.00 H new ATOM 383 N HIS B 5 10.047 1.571 -1.423 1.00 0.00 N ATOM 384 CA HIS B 5 9.307 2.632 -0.681 1.00 0.00 C ATOM 385 C HIS B 5 7.998 2.936 -1.407 1.00 0.00 C ATOM 386 O HIS B 5 7.982 3.236 -2.585 1.00 0.00 O ATOM 387 CB HIS B 5 10.158 3.902 -0.611 1.00 0.00 C ATOM 388 CG HIS B 5 11.527 3.559 -0.090 1.00 0.00 C ATOM 389 ND1 HIS B 5 11.714 2.735 1.009 1.00 0.00 N ATOM 390 CD2 HIS B 5 12.786 3.918 -0.504 1.00 0.00 C ATOM 391 CE1 HIS B 5 13.038 2.629 1.218 1.00 0.00 C ATOM 392 NE2 HIS B 5 13.740 3.330 0.322 1.00 0.00 N ATOM 0 H HIS B 5 10.448 1.863 -2.314 1.00 0.00 H new ATOM 0 HA HIS B 5 9.094 2.286 0.330 1.00 0.00 H new ATOM 0 HB2 HIS B 5 10.236 4.355 -1.599 1.00 0.00 H new ATOM 0 HB3 HIS B 5 9.683 4.636 0.040 1.00 0.00 H new ATOM 0 HD2 HIS B 5 13.004 4.560 -1.345 1.00 0.00 H new ATOM 0 HE1 HIS B 5 13.481 2.048 2.013 1.00 0.00 H new ATOM 0 HE2 HIS B 5 14.754 3.416 0.258 1.00 0.00 H new ATOM 400 N LEU B 6 6.899 2.857 -0.713 1.00 0.00 N ATOM 401 CA LEU B 6 5.586 3.133 -1.356 1.00 0.00 C ATOM 402 C LEU B 6 5.233 4.614 -1.195 1.00 0.00 C ATOM 403 O LEU B 6 4.770 5.040 -0.156 1.00 0.00 O ATOM 404 CB LEU B 6 4.519 2.271 -0.690 1.00 0.00 C ATOM 405 CG LEU B 6 4.998 0.819 -0.650 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.958 -0.048 0.059 1.00 0.00 C ATOM 407 CD2 LEU B 6 5.197 0.313 -2.080 1.00 0.00 C ATOM 0 H LEU B 6 6.853 2.612 0.276 1.00 0.00 H new ATOM 0 HA LEU B 6 5.638 2.897 -2.419 1.00 0.00 H new ATOM 0 HB2 LEU B 6 4.323 2.630 0.320 1.00 0.00 H new ATOM 0 HB3 LEU B 6 3.581 2.342 -1.241 1.00 0.00 H new ATOM 0 HG LEU B 6 5.941 0.763 -0.107 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.303 -1.082 0.085 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.816 0.313 1.078 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.012 0.005 -0.480 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.538 -0.722 -2.056 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.253 0.371 -2.621 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.942 0.929 -2.584 1.00 0.00 H new ATOM 419 N CYS B 7 5.444 5.397 -2.217 1.00 0.00 N ATOM 420 CA CYS B 7 5.120 6.851 -2.127 1.00 0.00 C ATOM 421 C CYS B 7 4.196 7.243 -3.283 1.00 0.00 C ATOM 422 O CYS B 7 4.408 6.863 -4.418 1.00 0.00 O ATOM 423 CB CYS B 7 6.412 7.666 -2.213 1.00 0.00 C ATOM 424 SG CYS B 7 7.282 7.589 -0.628 1.00 0.00 S ATOM 0 H CYS B 7 5.827 5.093 -3.112 1.00 0.00 H new ATOM 0 HA CYS B 7 4.622 7.053 -1.179 1.00 0.00 H new ATOM 0 HB2 CYS B 7 7.048 7.276 -3.008 1.00 0.00 H new ATOM 0 HB3 CYS B 7 6.185 8.702 -2.465 1.00 0.00 H new ATOM 429 N GLY B 8 3.174 8.003 -3.004 1.00 0.00 N ATOM 430 CA GLY B 8 2.239 8.424 -4.087 1.00 0.00 C ATOM 431 C GLY B 8 1.352 7.244 -4.487 1.00 0.00 C ATOM 432 O GLY B 8 0.820 6.542 -3.651 1.00 0.00 O ATOM 0 H GLY B 8 2.945 8.351 -2.073 1.00 0.00 H new ATOM 0 HA2 GLY B 8 1.623 9.256 -3.746 1.00 0.00 H new ATOM 0 HA3 GLY B 8 2.802 8.778 -4.951 1.00 0.00 H new ATOM 436 N SER B 9 1.187 7.023 -5.763 1.00 0.00 N ATOM 437 CA SER B 9 0.331 5.890 -6.218 1.00 0.00 C ATOM 438 C SER B 9 1.131 4.588 -6.157 1.00 0.00 C ATOM 439 O SER B 9 0.675 3.549 -6.590 1.00 0.00 O ATOM 440 CB SER B 9 -0.121 6.139 -7.658 1.00 0.00 C ATOM 441 OG SER B 9 0.816 6.990 -8.303 1.00 0.00 O ATOM 0 H SER B 9 1.607 7.577 -6.509 1.00 0.00 H new ATOM 0 HA SER B 9 -0.541 5.812 -5.569 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.201 5.194 -8.195 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.111 6.596 -7.667 1.00 0.00 H new ATOM 0 HG SER B 9 1.715 6.609 -8.220 1.00 0.00 H new ATOM 447 N HIS B 10 2.321 4.633 -5.626 1.00 0.00 N ATOM 448 CA HIS B 10 3.141 3.395 -5.543 1.00 0.00 C ATOM 449 C HIS B 10 2.585 2.489 -4.444 1.00 0.00 C ATOM 450 O HIS B 10 2.655 1.280 -4.531 1.00 0.00 O ATOM 451 CB HIS B 10 4.590 3.762 -5.213 1.00 0.00 C ATOM 452 CG HIS B 10 5.308 4.143 -6.478 1.00 0.00 C ATOM 453 ND1 HIS B 10 4.643 4.309 -7.683 1.00 0.00 N ATOM 454 CD2 HIS B 10 6.632 4.392 -6.742 1.00 0.00 C ATOM 455 CE1 HIS B 10 5.561 4.645 -8.609 1.00 0.00 C ATOM 456 NE2 HIS B 10 6.790 4.709 -8.088 1.00 0.00 N ATOM 0 H HIS B 10 2.760 5.472 -5.247 1.00 0.00 H new ATOM 0 HA HIS B 10 3.107 2.873 -6.499 1.00 0.00 H new ATOM 0 HB2 HIS B 10 4.615 4.590 -4.504 1.00 0.00 H new ATOM 0 HB3 HIS B 10 5.091 2.919 -4.737 1.00 0.00 H new ATOM 0 HD2 HIS B 10 7.430 4.349 -6.015 1.00 0.00 H new ATOM 0 HE1 HIS B 10 5.332 4.839 -9.646 1.00 0.00 H new ATOM 0 HE2 HIS B 10 7.657 4.940 -8.573 1.00 0.00 H new ATOM 464 N LEU B 11 2.030 3.060 -3.411 1.00 0.00 N ATOM 465 CA LEU B 11 1.470 2.225 -2.315 1.00 0.00 C ATOM 466 C LEU B 11 0.174 1.568 -2.788 1.00 0.00 C ATOM 467 O LEU B 11 -0.123 0.443 -2.439 1.00 0.00 O ATOM 468 CB LEU B 11 1.188 3.095 -1.090 1.00 0.00 C ATOM 469 CG LEU B 11 1.544 2.314 0.174 1.00 0.00 C ATOM 470 CD1 LEU B 11 1.938 3.287 1.292 1.00 0.00 C ATOM 471 CD2 LEU B 11 0.337 1.480 0.610 1.00 0.00 C ATOM 0 H LEU B 11 1.941 4.068 -3.280 1.00 0.00 H new ATOM 0 HA LEU B 11 2.192 1.454 -2.045 1.00 0.00 H new ATOM 0 HB2 LEU B 11 1.771 4.014 -1.140 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.137 3.385 -1.069 1.00 0.00 H new ATOM 0 HG LEU B 11 2.386 1.653 -0.031 1.00 0.00 H new ATOM 0 HD11 LEU B 11 2.191 2.725 2.191 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.801 3.874 0.976 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.103 3.955 1.504 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.587 0.921 1.512 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.506 2.140 0.814 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.069 0.784 -0.185 1.00 0.00 H new ATOM 483 N VAL B 12 -0.596 2.252 -3.588 1.00 0.00 N ATOM 484 CA VAL B 12 -1.861 1.646 -4.084 1.00 0.00 C ATOM 485 C VAL B 12 -1.519 0.423 -4.937 1.00 0.00 C ATOM 486 O VAL B 12 -2.227 -0.565 -4.939 1.00 0.00 O ATOM 487 CB VAL B 12 -2.628 2.662 -4.931 1.00 0.00 C ATOM 488 CG1 VAL B 12 -3.785 1.955 -5.638 1.00 0.00 C ATOM 489 CG2 VAL B 12 -3.183 3.760 -4.025 1.00 0.00 C ATOM 0 H VAL B 12 -0.405 3.198 -3.918 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.482 1.350 -3.239 1.00 0.00 H new ATOM 0 HB VAL B 12 -1.960 3.103 -5.671 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.336 2.675 -6.244 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.392 1.166 -6.280 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.453 1.519 -4.895 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.730 4.486 -4.626 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.855 3.319 -3.288 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.361 4.260 -3.513 1.00 0.00 H new ATOM 499 N GLU B 13 -0.431 0.482 -5.659 1.00 0.00 N ATOM 500 CA GLU B 13 -0.029 -0.675 -6.512 1.00 0.00 C ATOM 501 C GLU B 13 0.170 -1.905 -5.626 1.00 0.00 C ATOM 502 O GLU B 13 0.091 -3.030 -6.078 1.00 0.00 O ATOM 503 CB GLU B 13 1.282 -0.348 -7.232 1.00 0.00 C ATOM 504 CG GLU B 13 0.984 0.490 -8.477 1.00 0.00 C ATOM 505 CD GLU B 13 1.398 -0.292 -9.725 1.00 0.00 C ATOM 506 OE1 GLU B 13 2.341 -1.060 -9.632 1.00 0.00 O ATOM 507 OE2 GLU B 13 0.764 -0.110 -10.751 1.00 0.00 O ATOM 0 H GLU B 13 0.198 1.284 -5.695 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.806 -0.875 -7.250 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.950 0.197 -6.565 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.794 -1.268 -7.514 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -0.078 0.731 -8.521 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.524 1.436 -8.431 1.00 0.00 H new ATOM 514 N ALA B 14 0.423 -1.697 -4.365 1.00 0.00 N ATOM 515 CA ALA B 14 0.616 -2.848 -3.440 1.00 0.00 C ATOM 516 C ALA B 14 -0.683 -3.085 -2.676 1.00 0.00 C ATOM 517 O ALA B 14 -0.922 -4.151 -2.150 1.00 0.00 O ATOM 518 CB ALA B 14 1.742 -2.526 -2.453 1.00 0.00 C ATOM 0 H ALA B 14 0.505 -0.776 -3.933 1.00 0.00 H new ATOM 0 HA ALA B 14 0.881 -3.741 -4.006 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.884 -3.368 -1.776 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.666 -2.342 -3.002 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.479 -1.638 -1.878 1.00 0.00 H new ATOM 524 N LEU B 15 -1.528 -2.090 -2.613 1.00 0.00 N ATOM 525 CA LEU B 15 -2.817 -2.249 -1.887 1.00 0.00 C ATOM 526 C LEU B 15 -3.731 -3.193 -2.672 1.00 0.00 C ATOM 527 O LEU B 15 -4.278 -4.133 -2.130 1.00 0.00 O ATOM 528 CB LEU B 15 -3.489 -0.884 -1.744 1.00 0.00 C ATOM 529 CG LEU B 15 -2.727 -0.052 -0.713 1.00 0.00 C ATOM 530 CD1 LEU B 15 -3.242 1.389 -0.731 1.00 0.00 C ATOM 531 CD2 LEU B 15 -2.941 -0.652 0.677 1.00 0.00 C ATOM 0 H LEU B 15 -1.379 -1.173 -3.035 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.631 -2.667 -0.898 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.502 -0.370 -2.705 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.527 -1.007 -1.434 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.664 -0.057 -0.956 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.697 1.980 0.005 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.092 1.817 -1.722 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -4.305 1.399 -0.489 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.399 -0.061 1.416 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -4.004 -0.645 0.916 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -2.572 -1.678 0.691 1.00 0.00 H new ATOM 543 N HIS B 16 -3.896 -2.955 -3.945 1.00 0.00 N ATOM 544 CA HIS B 16 -4.771 -3.844 -4.763 1.00 0.00 C ATOM 545 C HIS B 16 -4.135 -5.235 -4.846 1.00 0.00 C ATOM 546 O HIS B 16 -4.815 -6.240 -4.900 1.00 0.00 O ATOM 547 CB HIS B 16 -4.928 -3.251 -6.172 1.00 0.00 C ATOM 548 CG HIS B 16 -3.719 -3.572 -7.006 1.00 0.00 C ATOM 549 ND1 HIS B 16 -2.390 -3.299 -6.822 1.00 0.00 N flip ATOM 550 CD2 HIS B 16 -3.804 -4.268 -8.200 1.00 0.00 C flip ATOM 551 CE1 HIS B 16 -1.654 -3.816 -7.884 1.00 0.00 C flip ATOM 552 NE2 HIS B 16 -2.555 -4.390 -8.687 1.00 0.00 N flip ATOM 0 H HIS B 16 -3.463 -2.184 -4.454 1.00 0.00 H new ATOM 0 HA HIS B 16 -5.755 -3.925 -4.301 1.00 0.00 H new ATOM 0 HB2 HIS B 16 -5.823 -3.653 -6.646 1.00 0.00 H new ATOM 0 HB3 HIS B 16 -5.059 -2.171 -6.108 1.00 0.00 H new ATOM 0 HD2 HIS B 16 -4.707 -4.644 -8.657 1.00 0.00 H new ATOM 0 HE1 HIS B 16 -0.585 -3.764 -8.028 1.00 0.00 H new ATOM 0 HE2 HIS B 16 -2.325 -4.862 -9.561 1.00 0.00 H new ATOM 560 N LEU B 17 -2.831 -5.294 -4.852 1.00 0.00 N ATOM 561 CA LEU B 17 -2.143 -6.613 -4.927 1.00 0.00 C ATOM 562 C LEU B 17 -2.345 -7.359 -3.609 1.00 0.00 C ATOM 563 O LEU B 17 -2.138 -8.553 -3.518 1.00 0.00 O ATOM 564 CB LEU B 17 -0.647 -6.389 -5.168 1.00 0.00 C ATOM 565 CG LEU B 17 0.083 -7.733 -5.152 1.00 0.00 C ATOM 566 CD1 LEU B 17 -0.314 -8.542 -6.387 1.00 0.00 C ATOM 567 CD2 LEU B 17 1.593 -7.489 -5.167 1.00 0.00 C ATOM 0 H LEU B 17 -2.212 -4.484 -4.808 1.00 0.00 H new ATOM 0 HA LEU B 17 -2.557 -7.202 -5.745 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.493 -5.892 -6.126 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -0.239 -5.733 -4.399 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.189 -8.286 -4.253 1.00 0.00 H new ATOM 0 HD11 LEU B 17 0.206 -9.500 -6.377 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -1.390 -8.713 -6.379 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -0.041 -7.991 -7.287 1.00 0.00 H new ATOM 0 HD21 LEU B 17 2.116 -8.445 -5.156 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.864 -6.938 -6.068 1.00 0.00 H new ATOM 0 HD23 LEU B 17 1.877 -6.910 -4.288 1.00 0.00 H new ATOM 579 N VAL B 18 -2.748 -6.662 -2.581 1.00 0.00 N ATOM 580 CA VAL B 18 -2.968 -7.324 -1.266 1.00 0.00 C ATOM 581 C VAL B 18 -4.363 -7.950 -1.238 1.00 0.00 C ATOM 582 O VAL B 18 -4.562 -9.023 -0.703 1.00 0.00 O ATOM 583 CB VAL B 18 -2.858 -6.285 -0.149 1.00 0.00 C ATOM 584 CG1 VAL B 18 -3.106 -6.954 1.202 1.00 0.00 C ATOM 585 CG2 VAL B 18 -1.458 -5.672 -0.161 1.00 0.00 C ATOM 0 H VAL B 18 -2.935 -5.659 -2.597 1.00 0.00 H new ATOM 0 HA VAL B 18 -2.216 -8.100 -1.120 1.00 0.00 H new ATOM 0 HB VAL B 18 -3.602 -5.504 -0.308 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -3.027 -6.211 1.996 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -4.104 -7.392 1.213 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -2.364 -7.736 1.362 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -1.378 -4.931 0.635 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.717 -6.455 -0.003 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -1.279 -5.192 -1.123 1.00 0.00 H new ATOM 595 N CYS B 19 -5.330 -7.289 -1.809 1.00 0.00 N ATOM 596 CA CYS B 19 -6.710 -7.840 -1.813 1.00 0.00 C ATOM 597 C CYS B 19 -6.974 -8.541 -3.146 1.00 0.00 C ATOM 598 O CYS B 19 -7.243 -9.725 -3.195 1.00 0.00 O ATOM 599 CB CYS B 19 -7.710 -6.699 -1.631 1.00 0.00 C ATOM 600 SG CYS B 19 -7.044 -5.479 -0.469 1.00 0.00 S ATOM 0 H CYS B 19 -5.222 -6.388 -2.274 1.00 0.00 H new ATOM 0 HA CYS B 19 -6.820 -8.556 -0.998 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -7.915 -6.226 -2.591 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -8.657 -7.089 -1.259 1.00 0.00 H new ATOM 605 N GLY B 20 -6.901 -7.819 -4.232 1.00 0.00 N ATOM 606 CA GLY B 20 -7.147 -8.442 -5.562 1.00 0.00 C ATOM 607 C GLY B 20 -8.585 -8.162 -6.002 1.00 0.00 C ATOM 608 O GLY B 20 -8.997 -7.025 -6.118 1.00 0.00 O ATOM 0 H GLY B 20 -6.681 -6.823 -4.254 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -6.447 -8.043 -6.297 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -6.975 -9.517 -5.509 1.00 0.00 H new ATOM 612 N GLU B 21 -9.352 -9.188 -6.250 1.00 0.00 N ATOM 613 CA GLU B 21 -10.763 -8.977 -6.682 1.00 0.00 C ATOM 614 C GLU B 21 -11.555 -8.341 -5.538 1.00 0.00 C ATOM 615 O GLU B 21 -12.544 -7.670 -5.754 1.00 0.00 O ATOM 616 CB GLU B 21 -11.392 -10.322 -7.051 1.00 0.00 C ATOM 617 CG GLU B 21 -12.195 -10.171 -8.344 1.00 0.00 C ATOM 618 CD GLU B 21 -13.675 -9.985 -8.009 1.00 0.00 C ATOM 619 OE1 GLU B 21 -14.321 -10.972 -7.698 1.00 0.00 O ATOM 620 OE2 GLU B 21 -14.139 -8.858 -8.069 1.00 0.00 O ATOM 0 H GLU B 21 -9.063 -10.163 -6.172 1.00 0.00 H new ATOM 0 HA GLU B 21 -10.782 -8.318 -7.550 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -10.615 -11.076 -7.178 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -12.041 -10.666 -6.245 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -11.830 -9.316 -8.913 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -12.062 -11.052 -8.972 1.00 0.00 H new ATOM 627 N ARG B 22 -11.128 -8.547 -4.324 1.00 0.00 N ATOM 628 CA ARG B 22 -11.855 -7.955 -3.167 1.00 0.00 C ATOM 629 C ARG B 22 -11.764 -6.430 -3.229 1.00 0.00 C ATOM 630 O ARG B 22 -12.748 -5.734 -3.079 1.00 0.00 O ATOM 631 CB ARG B 22 -11.228 -8.454 -1.864 1.00 0.00 C ATOM 632 CG ARG B 22 -11.585 -9.927 -1.655 1.00 0.00 C ATOM 633 CD ARG B 22 -10.313 -10.776 -1.704 1.00 0.00 C ATOM 634 NE ARG B 22 -10.588 -12.117 -1.117 1.00 0.00 N ATOM 635 CZ ARG B 22 -9.756 -13.106 -1.317 1.00 0.00 C ATOM 636 NH1 ARG B 22 -8.677 -12.923 -2.030 1.00 0.00 N ATOM 637 NH2 ARG B 22 -10.003 -14.279 -0.803 1.00 0.00 N ATOM 0 H ARG B 22 -10.306 -9.100 -4.083 1.00 0.00 H new ATOM 0 HA ARG B 22 -12.902 -8.254 -3.205 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -10.145 -8.333 -1.900 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -11.588 -7.859 -1.024 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -12.085 -10.058 -0.695 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -12.283 -10.255 -2.425 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -9.973 -10.881 -2.734 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -9.512 -10.283 -1.152 1.00 0.00 H new ATOM 0 HE ARG B 22 -11.428 -12.264 -0.557 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -8.481 -12.007 -2.433 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -8.030 -13.697 -2.184 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -10.845 -14.425 -0.245 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -9.355 -15.051 -0.959 1.00 0.00 H new ATOM 651 N GLY B 23 -10.590 -5.905 -3.449 1.00 0.00 N ATOM 652 CA GLY B 23 -10.438 -4.423 -3.521 1.00 0.00 C ATOM 653 C GLY B 23 -9.904 -3.897 -2.187 1.00 0.00 C ATOM 654 O GLY B 23 -9.828 -4.616 -1.211 1.00 0.00 O ATOM 0 H GLY B 23 -9.730 -6.437 -3.582 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -9.756 -4.156 -4.328 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -11.398 -3.959 -3.748 1.00 0.00 H new ATOM 658 N PHE B 24 -9.536 -2.644 -2.137 1.00 0.00 N ATOM 659 CA PHE B 24 -9.009 -2.068 -0.867 1.00 0.00 C ATOM 660 C PHE B 24 -9.591 -0.667 -0.666 1.00 0.00 C ATOM 661 O PHE B 24 -9.945 0.007 -1.612 1.00 0.00 O ATOM 662 CB PHE B 24 -7.483 -1.983 -0.942 1.00 0.00 C ATOM 663 CG PHE B 24 -7.081 -1.317 -2.234 1.00 0.00 C ATOM 664 CD1 PHE B 24 -7.134 -2.044 -3.422 1.00 0.00 C ATOM 665 CD2 PHE B 24 -6.657 0.018 -2.242 1.00 0.00 C ATOM 666 CE1 PHE B 24 -6.766 -1.439 -4.630 1.00 0.00 C ATOM 667 CE2 PHE B 24 -6.290 0.625 -3.449 1.00 0.00 C ATOM 668 CZ PHE B 24 -6.343 -0.104 -4.642 1.00 0.00 C ATOM 0 H PHE B 24 -9.578 -1.994 -2.922 1.00 0.00 H new ATOM 0 HA PHE B 24 -9.296 -2.704 -0.030 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -7.097 -1.418 -0.093 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -7.049 -2.981 -0.884 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -7.459 -3.074 -3.411 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.613 0.578 -1.319 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.808 -2.001 -5.551 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -5.966 1.655 -3.459 1.00 0.00 H new ATOM 0 HZ PHE B 24 -6.057 0.363 -5.573 1.00 0.00 H new ATOM 678 N PHE B 25 -9.689 -0.222 0.557 1.00 0.00 N ATOM 679 CA PHE B 25 -10.245 1.139 0.808 1.00 0.00 C ATOM 680 C PHE B 25 -9.104 2.109 1.111 1.00 0.00 C ATOM 681 O PHE B 25 -8.888 2.498 2.240 1.00 0.00 O ATOM 682 CB PHE B 25 -11.211 1.096 1.996 1.00 0.00 C ATOM 683 CG PHE B 25 -10.742 0.071 3.002 1.00 0.00 C ATOM 684 CD1 PHE B 25 -9.774 0.414 3.954 1.00 0.00 C ATOM 685 CD2 PHE B 25 -11.280 -1.222 2.984 1.00 0.00 C ATOM 686 CE1 PHE B 25 -9.346 -0.534 4.889 1.00 0.00 C ATOM 687 CE2 PHE B 25 -10.851 -2.170 3.920 1.00 0.00 C ATOM 688 CZ PHE B 25 -9.884 -1.828 4.871 1.00 0.00 C ATOM 0 H PHE B 25 -9.409 -0.739 1.391 1.00 0.00 H new ATOM 0 HA PHE B 25 -10.783 1.475 -0.078 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -11.269 2.078 2.465 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -12.215 0.847 1.651 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -9.358 1.411 3.966 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -12.025 -1.487 2.249 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -8.601 -0.269 5.625 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -11.267 -3.167 3.908 1.00 0.00 H new ATOM 0 HZ PHE B 25 -9.552 -2.561 5.591 1.00 0.00 H new ATOM 698 N TYR B 26 -8.375 2.507 0.105 1.00 0.00 N ATOM 699 CA TYR B 26 -7.248 3.454 0.325 1.00 0.00 C ATOM 700 C TYR B 26 -7.808 4.830 0.696 1.00 0.00 C ATOM 701 O TYR B 26 -8.993 5.077 0.581 1.00 0.00 O ATOM 702 CB TYR B 26 -6.426 3.559 -0.963 1.00 0.00 C ATOM 703 CG TYR B 26 -5.118 4.262 -0.695 1.00 0.00 C ATOM 704 CD1 TYR B 26 -4.404 4.008 0.483 1.00 0.00 C ATOM 705 CD2 TYR B 26 -4.612 5.172 -1.634 1.00 0.00 C ATOM 706 CE1 TYR B 26 -3.190 4.662 0.723 1.00 0.00 C ATOM 707 CE2 TYR B 26 -3.398 5.824 -1.394 1.00 0.00 C ATOM 708 CZ TYR B 26 -2.688 5.569 -0.215 1.00 0.00 C ATOM 709 OH TYR B 26 -1.490 6.213 0.021 1.00 0.00 O ATOM 0 H TYR B 26 -8.513 2.216 -0.863 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.612 3.095 1.134 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.236 2.563 -1.363 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.991 4.104 -1.719 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.791 3.306 1.207 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -5.160 5.370 -2.543 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -2.641 4.466 1.632 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -3.009 6.524 -2.118 1.00 0.00 H new ATOM 0 HH TYR B 26 -1.285 6.808 -0.730 1.00 0.00 H new ATOM 719 N THR B 27 -6.970 5.729 1.141 1.00 0.00 N ATOM 720 CA THR B 27 -7.464 7.084 1.517 1.00 0.00 C ATOM 721 C THR B 27 -6.624 8.157 0.815 1.00 0.00 C ATOM 722 O THR B 27 -6.062 9.018 1.461 1.00 0.00 O ATOM 723 CB THR B 27 -7.352 7.267 3.032 1.00 0.00 C ATOM 724 OG1 THR B 27 -6.910 6.054 3.622 1.00 0.00 O ATOM 725 CG2 THR B 27 -8.718 7.649 3.605 1.00 0.00 C ATOM 0 H THR B 27 -5.967 5.583 1.260 1.00 0.00 H new ATOM 0 HA THR B 27 -8.506 7.182 1.211 1.00 0.00 H new ATOM 0 HB THR B 27 -6.636 8.059 3.251 1.00 0.00 H new ATOM 0 HG1 THR B 27 -6.836 6.170 4.592 1.00 0.00 H new ATOM 0 HG21 THR B 27 -8.636 7.779 4.684 1.00 0.00 H new ATOM 0 HG22 THR B 27 -9.055 8.581 3.152 1.00 0.00 H new ATOM 0 HG23 THR B 27 -9.437 6.859 3.388 1.00 0.00 H new