USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 333 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 Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.033) USER MOD Single : A 8 THR OG1 : rot 69:sc= 1.2 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0577 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 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot -140:sc= -0.423 USER MOD Single : A 21 ASN : amide:sc= -0.049 X(o=-0.049,f=0) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.0264 K(o=-0.026,f=-0.77) USER MOD Single : B 4 GLN : amide:sc= 0.866 K(o=0.87,f=-6.1!) USER MOD Single : B 5 HIS : no HD1:sc= -0.376 K(o=-0.38,f=-1.1) USER MOD Single : B 9 SER OG : rot -35:sc= 1.01 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 10 N ILE A 2 2.402 -0.558 -3.426 1.00 25.00 N ATOM 11 CA ILE A 2 1.679 -0.865 -4.652 1.00 25.00 C ATOM 12 C ILE A 2 1.189 -2.327 -4.810 1.00 25.00 C ATOM 13 O ILE A 2 0.088 -2.560 -5.267 1.00 25.00 O ATOM 14 CB ILE A 2 2.569 -0.438 -5.861 1.00 25.00 C ATOM 15 CG1 ILE A 2 1.915 -0.815 -7.207 1.00 25.00 C ATOM 16 CG2 ILE A 2 4.006 -1.026 -5.729 1.00 25.00 C ATOM 17 CD1 ILE A 2 2.606 -0.221 -8.430 1.00 25.00 C ATOM 0 HA ILE A 2 0.750 -0.297 -4.609 1.00 25.00 H new ATOM 0 HB ILE A 2 2.656 0.648 -5.845 1.00 25.00 H new ATOM 0 HG12 ILE A 2 1.906 -1.901 -7.301 1.00 25.00 H new ATOM 0 HG13 ILE A 2 0.876 -0.487 -7.197 1.00 25.00 H new ATOM 0 HG21 ILE A 2 4.607 -0.714 -6.583 1.00 25.00 H new ATOM 0 HG22 ILE A 2 4.465 -0.661 -4.810 1.00 25.00 H new ATOM 0 HG23 ILE A 2 3.953 -2.114 -5.701 1.00 25.00 H new ATOM 0 HD11 ILE A 2 2.082 -0.536 -9.333 1.00 25.00 H new ATOM 0 HD12 ILE A 2 2.592 0.867 -8.363 1.00 25.00 H new ATOM 0 HD13 ILE A 2 3.638 -0.569 -8.469 1.00 25.00 H new ATOM 29 N VAL A 3 2.006 -3.301 -4.457 1.00 25.00 N ATOM 30 CA VAL A 3 1.730 -4.722 -4.799 1.00 25.00 C ATOM 31 C VAL A 3 0.378 -5.233 -4.280 1.00 25.00 C ATOM 32 O VAL A 3 -0.448 -5.629 -5.053 1.00 25.00 O ATOM 33 CB VAL A 3 2.866 -5.660 -4.297 1.00 25.00 C ATOM 34 CG1 VAL A 3 2.673 -7.104 -4.785 1.00 25.00 C ATOM 35 CG2 VAL A 3 4.269 -5.144 -4.765 1.00 25.00 C ATOM 0 H VAL A 3 2.870 -3.156 -3.934 1.00 25.00 H new ATOM 0 HA VAL A 3 1.687 -4.746 -5.888 1.00 25.00 H new ATOM 0 HB VAL A 3 2.819 -5.651 -3.208 1.00 25.00 H new ATOM 0 HG11 VAL A 3 3.487 -7.726 -4.413 1.00 25.00 H new ATOM 0 HG12 VAL A 3 1.723 -7.489 -4.414 1.00 25.00 H new ATOM 0 HG13 VAL A 3 2.672 -7.123 -5.875 1.00 25.00 H new ATOM 0 HG21 VAL A 3 5.045 -5.818 -4.401 1.00 25.00 H new ATOM 0 HG22 VAL A 3 4.300 -5.111 -5.854 1.00 25.00 H new ATOM 0 HG23 VAL A 3 4.440 -4.144 -4.366 1.00 25.00 H new ATOM 45 N GLU A 4 0.145 -5.139 -2.965 1.00 25.00 N ATOM 46 CA GLU A 4 -1.099 -5.609 -2.367 1.00 25.00 C ATOM 47 C GLU A 4 -2.268 -4.801 -2.908 1.00 25.00 C ATOM 48 O GLU A 4 -3.301 -5.367 -3.250 1.00 25.00 O ATOM 49 CB GLU A 4 -1.029 -5.449 -0.859 1.00 25.00 C ATOM 50 CG GLU A 4 -2.216 -6.016 -0.070 1.00 25.00 C ATOM 51 CD GLU A 4 -1.966 -5.895 1.433 1.00 25.00 C ATOM 52 OE1 GLU A 4 -1.850 -4.767 1.902 1.00 25.00 O ATOM 53 OE2 GLU A 4 -1.825 -6.942 2.107 1.00 25.00 O ATOM 0 H GLU A 4 0.806 -4.740 -2.299 1.00 25.00 H new ATOM 0 HA GLU A 4 -1.242 -6.660 -2.616 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -0.118 -5.931 -0.504 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -0.939 -4.387 -0.629 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -3.127 -5.481 -0.337 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -2.371 -7.062 -0.336 1.00 25.00 H new ATOM 60 N GLN A 5 -2.072 -3.505 -3.032 1.00 25.00 N ATOM 61 CA GLN A 5 -3.118 -2.577 -3.538 1.00 25.00 C ATOM 62 C GLN A 5 -3.602 -2.936 -4.950 1.00 25.00 C ATOM 63 O GLN A 5 -4.777 -2.764 -5.266 1.00 25.00 O ATOM 64 CB GLN A 5 -2.506 -1.188 -3.555 1.00 25.00 C ATOM 65 CG GLN A 5 -3.528 -0.067 -3.695 1.00 25.00 C ATOM 66 CD GLN A 5 -4.252 0.208 -2.412 1.00 25.00 C ATOM 67 OE1 GLN A 5 -5.210 -0.414 -2.080 1.00 25.00 O ATOM 68 NE2 GLN A 5 -3.797 1.178 -1.697 1.00 25.00 N ATOM 0 H GLN A 5 -1.194 -3.045 -2.792 1.00 25.00 H new ATOM 0 HA GLN A 5 -3.990 -2.640 -2.887 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -1.941 -1.039 -2.635 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -1.796 -1.124 -4.379 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -3.024 0.841 -4.027 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -4.250 -0.332 -4.467 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -2.974 1.696 -2.004 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -4.260 1.429 -0.823 1.00 25.00 H new ATOM 77 N CYS A 6 -2.691 -3.418 -5.774 1.00 25.00 N ATOM 78 CA CYS A 6 -3.019 -3.867 -7.089 1.00 25.00 C ATOM 79 C CYS A 6 -3.753 -5.212 -7.005 1.00 25.00 C ATOM 80 O CYS A 6 -4.783 -5.372 -7.565 1.00 25.00 O ATOM 81 CB CYS A 6 -1.720 -3.965 -7.939 1.00 25.00 C ATOM 82 SG CYS A 6 -1.939 -3.801 -9.727 1.00 25.00 S ATOM 0 H CYS A 6 -1.703 -3.504 -5.537 1.00 25.00 H new ATOM 0 HA CYS A 6 -3.686 -3.156 -7.577 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.029 -3.192 -7.604 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -1.246 -4.926 -7.736 1.00 25.00 H new ATOM 87 N CYS A 7 -3.107 -6.157 -6.331 1.00 25.00 N ATOM 88 CA CYS A 7 -3.519 -7.545 -6.325 1.00 25.00 C ATOM 89 C CYS A 7 -4.805 -7.890 -5.606 1.00 25.00 C ATOM 90 O CYS A 7 -5.497 -8.850 -5.950 1.00 25.00 O ATOM 91 CB CYS A 7 -2.435 -8.399 -5.658 1.00 25.00 C ATOM 92 SG CYS A 7 -0.983 -8.732 -6.714 1.00 25.00 S ATOM 0 H CYS A 7 -2.275 -5.973 -5.770 1.00 25.00 H new ATOM 0 HA CYS A 7 -3.685 -7.748 -7.383 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -2.101 -7.897 -4.750 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -2.874 -9.349 -5.354 1.00 25.00 H new ATOM 97 N THR A 8 -5.167 -7.140 -4.581 1.00 25.00 N ATOM 98 CA THR A 8 -6.398 -7.442 -3.779 1.00 25.00 C ATOM 99 C THR A 8 -7.633 -7.032 -4.597 1.00 25.00 C ATOM 100 O THR A 8 -8.736 -6.929 -4.067 1.00 25.00 O ATOM 101 CB THR A 8 -6.369 -6.714 -2.390 1.00 25.00 C ATOM 102 OG1 THR A 8 -5.048 -6.814 -1.803 1.00 25.00 O ATOM 103 CG2 THR A 8 -7.352 -7.354 -1.339 1.00 25.00 C ATOM 0 H THR A 8 -4.650 -6.319 -4.265 1.00 25.00 H new ATOM 0 HA THR A 8 -6.439 -8.511 -3.571 1.00 25.00 H new ATOM 0 HB THR A 8 -6.664 -5.685 -2.595 1.00 25.00 H new ATOM 0 HG1 THR A 8 -4.417 -6.275 -2.324 1.00 25.00 H new ATOM 0 HG21 THR A 8 -7.286 -6.806 -0.399 1.00 25.00 H new ATOM 0 HG22 THR A 8 -8.373 -7.303 -1.718 1.00 25.00 H new ATOM 0 HG23 THR A 8 -7.078 -8.396 -1.172 1.00 25.00 H new ATOM 111 N SER A 9 -7.422 -6.823 -5.898 1.00 25.00 N ATOM 112 CA SER A 9 -8.463 -6.366 -6.853 1.00 25.00 C ATOM 113 C SER A 9 -7.926 -6.554 -8.254 1.00 25.00 C ATOM 114 O SER A 9 -6.938 -7.225 -8.426 1.00 25.00 O ATOM 115 CB SER A 9 -8.839 -4.917 -6.585 1.00 25.00 C ATOM 116 OG SER A 9 -10.106 -4.580 -7.174 1.00 25.00 O ATOM 0 H SER A 9 -6.512 -6.966 -6.336 1.00 25.00 H new ATOM 0 HA SER A 9 -9.374 -6.952 -6.732 1.00 25.00 H new ATOM 0 HB2 SER A 9 -8.880 -4.744 -5.510 1.00 25.00 H new ATOM 0 HB3 SER A 9 -8.066 -4.260 -6.984 1.00 25.00 H new ATOM 0 HG SER A 9 -10.317 -3.643 -6.981 1.00 25.00 H new ATOM 122 N ILE A 10 -8.597 -5.989 -9.278 1.00 25.00 N ATOM 123 CA ILE A 10 -8.136 -6.133 -10.656 1.00 25.00 C ATOM 124 C ILE A 10 -7.157 -5.045 -11.027 1.00 25.00 C ATOM 125 O ILE A 10 -7.565 -3.873 -11.050 1.00 25.00 O ATOM 126 CB ILE A 10 -9.330 -6.097 -11.632 1.00 25.00 C ATOM 127 CG1 ILE A 10 -10.406 -7.161 -11.256 1.00 25.00 C ATOM 128 CG2 ILE A 10 -8.853 -6.327 -13.084 1.00 25.00 C ATOM 129 CD1 ILE A 10 -9.978 -8.607 -11.438 1.00 25.00 C ATOM 0 H ILE A 10 -9.448 -5.437 -9.170 1.00 25.00 H new ATOM 0 HA ILE A 10 -7.631 -7.096 -10.731 1.00 25.00 H new ATOM 0 HB ILE A 10 -9.784 -5.109 -11.556 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -10.693 -7.012 -10.215 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -11.296 -6.984 -11.860 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -9.710 -6.298 -13.757 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -8.146 -5.546 -13.363 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -8.367 -7.300 -13.157 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -10.796 -9.268 -11.150 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -9.722 -8.782 -12.483 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -9.109 -8.811 -10.812 1.00 25.00 H new ATOM 141 N CYS A 11 -5.936 -5.400 -11.370 1.00 25.00 N ATOM 142 CA CYS A 11 -4.938 -4.428 -11.854 1.00 25.00 C ATOM 143 C CYS A 11 -5.261 -3.914 -13.264 1.00 25.00 C ATOM 144 O CYS A 11 -5.502 -4.715 -14.187 1.00 25.00 O ATOM 145 CB CYS A 11 -3.586 -5.104 -11.924 1.00 25.00 C ATOM 146 SG CYS A 11 -2.899 -5.495 -10.287 1.00 25.00 S ATOM 0 H CYS A 11 -5.595 -6.360 -11.327 1.00 25.00 H new ATOM 0 HA CYS A 11 -4.945 -3.587 -11.160 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -3.676 -6.023 -12.503 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -2.890 -4.457 -12.458 1.00 25.00 H new ATOM 151 N SER A 12 -5.192 -2.590 -13.435 1.00 25.00 N ATOM 152 CA SER A 12 -5.448 -1.982 -14.730 1.00 25.00 C ATOM 153 C SER A 12 -4.134 -1.841 -15.458 1.00 25.00 C ATOM 154 O SER A 12 -3.080 -1.844 -14.827 1.00 25.00 O ATOM 155 CB SER A 12 -6.034 -0.581 -14.567 1.00 25.00 C ATOM 156 OG SER A 12 -7.198 -0.592 -13.755 1.00 25.00 O ATOM 0 H SER A 12 -4.962 -1.928 -12.694 1.00 25.00 H new ATOM 0 HA SER A 12 -6.151 -2.610 -15.276 1.00 25.00 H new ATOM 0 HB2 SER A 12 -5.287 0.077 -14.124 1.00 25.00 H new ATOM 0 HB3 SER A 12 -6.278 -0.172 -15.547 1.00 25.00 H new ATOM 0 HG SER A 12 -7.546 0.320 -13.670 1.00 25.00 H new ATOM 162 N LEU A 13 -4.171 -1.653 -16.767 1.00 25.00 N ATOM 163 CA LEU A 13 -2.949 -1.585 -17.558 1.00 25.00 C ATOM 164 C LEU A 13 -1.948 -0.515 -17.120 1.00 25.00 C ATOM 165 O LEU A 13 -0.761 -0.774 -17.048 1.00 25.00 O ATOM 166 CB LEU A 13 -3.301 -1.355 -19.038 1.00 25.00 C ATOM 167 CG LEU A 13 -2.121 -1.414 -20.011 1.00 25.00 C ATOM 168 CD1 LEU A 13 -1.352 -2.723 -19.882 1.00 25.00 C ATOM 169 CD2 LEU A 13 -2.609 -1.227 -21.457 1.00 25.00 C ATOM 0 H LEU A 13 -5.031 -1.545 -17.305 1.00 25.00 H new ATOM 0 HA LEU A 13 -2.456 -2.544 -17.399 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -4.036 -2.102 -19.339 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -3.780 -0.380 -19.133 1.00 25.00 H new ATOM 0 HG LEU A 13 -1.442 -0.601 -19.755 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -0.522 -2.728 -20.588 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -0.966 -2.820 -18.867 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -2.018 -3.559 -20.098 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -1.758 -1.271 -22.137 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -3.316 -2.018 -21.708 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -3.100 -0.259 -21.553 1.00 25.00 H new ATOM 181 N TYR A 14 -2.436 0.685 -16.784 1.00 25.00 N ATOM 182 CA TYR A 14 -1.563 1.792 -16.326 1.00 25.00 C ATOM 183 C TYR A 14 -1.028 1.517 -14.943 1.00 25.00 C ATOM 184 O TYR A 14 0.129 1.859 -14.651 1.00 25.00 O ATOM 185 CB TYR A 14 -2.307 3.143 -16.329 1.00 25.00 C ATOM 186 CG TYR A 14 -3.797 3.022 -16.136 1.00 25.00 C ATOM 187 CD1 TYR A 14 -4.631 2.864 -17.239 1.00 25.00 C ATOM 188 CD2 TYR A 14 -4.376 3.076 -14.845 1.00 25.00 C ATOM 189 CE1 TYR A 14 -6.055 2.779 -17.098 1.00 25.00 C ATOM 190 CE2 TYR A 14 -5.804 2.981 -14.684 1.00 25.00 C ATOM 191 CZ TYR A 14 -6.620 2.858 -15.821 1.00 25.00 C ATOM 192 OH TYR A 14 -7.989 2.808 -15.684 1.00 25.00 O ATOM 0 H TYR A 14 -3.428 0.922 -16.818 1.00 25.00 H new ATOM 0 HA TYR A 14 -0.732 1.854 -17.029 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -1.898 3.773 -15.539 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -2.113 3.651 -17.274 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -4.195 2.804 -18.225 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -3.744 3.189 -13.977 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -6.684 2.655 -17.967 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -6.244 3.004 -13.698 1.00 25.00 H new ATOM 0 HH TYR A 14 -8.225 2.874 -14.735 1.00 25.00 H new ATOM 202 N GLN A 15 -1.805 0.895 -14.087 1.00 25.00 N ATOM 203 CA GLN A 15 -1.302 0.597 -12.735 1.00 25.00 C ATOM 204 C GLN A 15 -0.210 -0.478 -12.854 1.00 25.00 C ATOM 205 O GLN A 15 0.752 -0.462 -12.104 1.00 25.00 O ATOM 206 CB GLN A 15 -2.440 0.075 -11.843 1.00 25.00 C ATOM 207 CG GLN A 15 -3.549 1.104 -11.616 1.00 25.00 C ATOM 208 CD GLN A 15 -3.589 1.717 -10.204 1.00 25.00 C ATOM 209 OE1 GLN A 15 -3.095 2.794 -9.976 1.00 25.00 O ATOM 210 NE2 GLN A 15 -4.205 1.039 -9.303 1.00 25.00 N ATOM 0 H GLN A 15 -2.759 0.588 -14.277 1.00 25.00 H new ATOM 0 HA GLN A 15 -0.899 1.504 -12.285 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -2.869 -0.818 -12.298 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -2.029 -0.225 -10.879 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -3.431 1.909 -12.342 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -4.510 0.631 -11.818 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -4.609 0.132 -9.535 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -4.290 1.408 -8.356 1.00 25.00 H new ATOM 219 N LEU A 16 -0.354 -1.375 -13.846 1.00 25.00 N ATOM 220 CA LEU A 16 0.661 -2.371 -14.123 1.00 25.00 C ATOM 221 C LEU A 16 1.911 -1.672 -14.706 1.00 25.00 C ATOM 222 O LEU A 16 3.052 -1.958 -14.291 1.00 25.00 O ATOM 223 CB LEU A 16 0.112 -3.410 -15.110 1.00 25.00 C ATOM 224 CG LEU A 16 0.904 -4.693 -15.350 1.00 25.00 C ATOM 225 CD1 LEU A 16 0.002 -5.629 -16.176 1.00 25.00 C ATOM 226 CD2 LEU A 16 2.192 -4.494 -16.066 1.00 25.00 C ATOM 0 H LEU A 16 -1.167 -1.419 -14.460 1.00 25.00 H new ATOM 0 HA LEU A 16 0.939 -2.885 -13.202 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -0.882 -3.696 -14.767 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -0.013 -2.915 -16.073 1.00 25.00 H new ATOM 0 HG LEU A 16 1.173 -5.107 -14.378 1.00 25.00 H new ATOM 0 HD11 LEU A 16 0.529 -6.563 -16.372 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -0.912 -5.838 -15.620 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -0.251 -5.149 -17.122 1.00 25.00 H new ATOM 0 HD21 LEU A 16 2.689 -5.455 -16.194 1.00 25.00 H new ATOM 0 HD22 LEU A 16 2.000 -4.051 -17.043 1.00 25.00 H new ATOM 0 HD23 LEU A 16 2.832 -3.829 -15.486 1.00 25.00 H new ATOM 238 N GLU A 17 1.698 -0.741 -15.624 1.00 25.00 N ATOM 239 CA GLU A 17 2.797 -0.012 -16.271 1.00 25.00 C ATOM 240 C GLU A 17 3.622 0.717 -15.223 1.00 25.00 C ATOM 241 O GLU A 17 4.820 0.882 -15.375 1.00 25.00 O ATOM 242 CB GLU A 17 2.327 0.989 -17.309 1.00 25.00 C ATOM 243 CG GLU A 17 1.949 0.374 -18.678 1.00 25.00 C ATOM 244 CD GLU A 17 3.152 0.201 -19.614 1.00 25.00 C ATOM 245 OE1 GLU A 17 4.135 -0.411 -19.183 1.00 25.00 O ATOM 246 OE2 GLU A 17 3.079 0.669 -20.759 1.00 25.00 O ATOM 0 H GLU A 17 0.770 -0.466 -15.945 1.00 25.00 H new ATOM 0 HA GLU A 17 3.396 -0.760 -16.789 1.00 25.00 H new ATOM 0 HB2 GLU A 17 1.462 1.522 -16.914 1.00 25.00 H new ATOM 0 HB3 GLU A 17 3.113 1.728 -17.463 1.00 25.00 H new ATOM 0 HG2 GLU A 17 1.480 -0.596 -18.516 1.00 25.00 H new ATOM 0 HG3 GLU A 17 1.208 1.010 -19.163 1.00 25.00 H new ATOM 253 N ASN A 18 2.991 1.123 -14.130 1.00 25.00 N ATOM 254 CA ASN A 18 3.703 1.793 -13.024 1.00 25.00 C ATOM 255 C ASN A 18 4.840 0.936 -12.356 1.00 25.00 C ATOM 256 O ASN A 18 5.688 1.444 -11.601 1.00 25.00 O ATOM 257 CB ASN A 18 2.649 2.227 -11.974 1.00 25.00 C ATOM 258 CG ASN A 18 3.087 3.428 -11.178 1.00 25.00 C ATOM 259 OD1 ASN A 18 3.730 3.286 -10.162 1.00 25.00 O ATOM 260 ND2 ASN A 18 2.677 4.606 -11.561 1.00 25.00 N ATOM 0 H ASN A 18 1.990 1.006 -13.975 1.00 25.00 H new ATOM 0 HA ASN A 18 4.227 2.651 -13.445 1.00 25.00 H new ATOM 0 HB2 ASN A 18 1.710 2.453 -12.479 1.00 25.00 H new ATOM 0 HB3 ASN A 18 2.454 1.397 -11.295 1.00 25.00 H new ATOM 0 HD21 ASN A 18 2.897 5.430 -11.001 1.00 25.00 H new ATOM 0 HD22 ASN A 18 2.136 4.703 -12.421 1.00 25.00 H new ATOM 267 N TYR A 19 4.787 -0.362 -12.593 1.00 25.00 N ATOM 268 CA TYR A 19 5.813 -1.272 -12.046 1.00 25.00 C ATOM 269 C TYR A 19 7.045 -1.278 -12.923 1.00 25.00 C ATOM 270 O TYR A 19 8.084 -1.787 -12.509 1.00 25.00 O ATOM 271 CB TYR A 19 5.366 -2.753 -12.060 1.00 25.00 C ATOM 272 CG TYR A 19 4.352 -3.148 -11.037 1.00 25.00 C ATOM 273 CD1 TYR A 19 4.649 -3.149 -9.661 1.00 25.00 C ATOM 274 CD2 TYR A 19 3.068 -3.592 -11.444 1.00 25.00 C ATOM 275 CE1 TYR A 19 3.683 -3.563 -8.694 1.00 25.00 C ATOM 276 CE2 TYR A 19 2.102 -3.992 -10.502 1.00 25.00 C ATOM 277 CZ TYR A 19 2.414 -3.984 -9.121 1.00 25.00 C ATOM 278 OH TYR A 19 1.475 -4.354 -8.203 1.00 25.00 O ATOM 0 H TYR A 19 4.063 -0.817 -13.149 1.00 25.00 H new ATOM 0 HA TYR A 19 5.991 -0.908 -11.034 1.00 25.00 H new ATOM 0 HB2 TYR A 19 4.962 -2.979 -13.047 1.00 25.00 H new ATOM 0 HB3 TYR A 19 6.249 -3.378 -11.926 1.00 25.00 H new ATOM 0 HD1 TYR A 19 5.626 -2.830 -9.330 1.00 25.00 H new ATOM 0 HD2 TYR A 19 2.827 -3.624 -12.496 1.00 25.00 H new ATOM 0 HE1 TYR A 19 3.927 -3.552 -7.642 1.00 25.00 H new ATOM 0 HE2 TYR A 19 1.123 -4.305 -10.833 1.00 25.00 H new ATOM 0 HH TYR A 19 0.986 -5.137 -8.532 1.00 25.00 H new ATOM 288 N CYS A 20 6.873 -0.860 -14.176 1.00 25.00 N ATOM 289 CA CYS A 20 7.900 -1.006 -15.161 1.00 25.00 C ATOM 290 C CYS A 20 8.702 0.291 -15.287 1.00 25.00 C ATOM 291 O CYS A 20 8.256 1.347 -14.863 1.00 25.00 O ATOM 292 CB CYS A 20 7.268 -1.442 -16.478 1.00 25.00 C ATOM 293 SG CYS A 20 8.338 -2.616 -17.396 1.00 25.00 S ATOM 0 H CYS A 20 6.020 -0.417 -14.518 1.00 25.00 H new ATOM 0 HA CYS A 20 8.608 -1.778 -14.861 1.00 25.00 H new ATOM 0 HB2 CYS A 20 6.303 -1.909 -16.280 1.00 25.00 H new ATOM 0 HB3 CYS A 20 7.077 -0.565 -17.097 1.00 25.00 H new ATOM 298 N ASN A 21 9.924 0.171 -15.822 1.00 25.00 N ATOM 299 CA ASN A 21 10.814 1.335 -15.970 1.00 25.00 C ATOM 300 C ASN A 21 10.640 1.928 -17.360 1.00 25.00 C ATOM 301 O ASN A 21 11.265 2.964 -17.661 1.00 25.00 O ATOM 302 CB ASN A 21 12.293 0.972 -15.732 1.00 25.00 C ATOM 303 CG ASN A 21 12.889 0.099 -16.789 1.00 25.00 C ATOM 304 OD1 ASN A 21 13.597 0.563 -17.681 1.00 25.00 O ATOM 305 ND2 ASN A 21 12.692 -1.184 -16.674 1.00 25.00 N ATOM 306 OXT ASN A 21 9.893 1.322 -18.129 1.00 25.00 O ATOM 0 H ASN A 21 10.318 -0.708 -16.157 1.00 25.00 H new ATOM 0 HA ASN A 21 10.537 2.067 -15.212 1.00 25.00 H new ATOM 0 HB2 ASN A 21 12.875 1.891 -15.666 1.00 25.00 H new ATOM 0 HB3 ASN A 21 12.381 0.469 -14.769 1.00 25.00 H new ATOM 0 HD21 ASN A 21 13.130 -1.828 -17.333 1.00 25.00 H new ATOM 0 HD22 ASN A 21 12.100 -1.544 -15.925 1.00 25.00 H new ATOM 314 N PHE B 1 -2.189 -8.592 -22.823 1.00 25.00 N ATOM 315 CA PHE B 1 -2.291 -8.490 -21.354 1.00 25.00 C ATOM 316 C PHE B 1 -3.529 -9.228 -20.825 1.00 25.00 C ATOM 317 O PHE B 1 -3.383 -10.310 -20.324 1.00 25.00 O ATOM 318 CB PHE B 1 -2.346 -7.048 -20.871 1.00 25.00 C ATOM 319 CG PHE B 1 -2.608 -6.924 -19.388 1.00 25.00 C ATOM 320 CD1 PHE B 1 -2.056 -7.858 -18.442 1.00 25.00 C ATOM 321 CD2 PHE B 1 -3.455 -5.903 -18.943 1.00 25.00 C ATOM 322 CE1 PHE B 1 -2.361 -7.767 -17.098 1.00 25.00 C ATOM 323 CE2 PHE B 1 -3.761 -5.802 -17.592 1.00 25.00 C ATOM 324 CZ PHE B 1 -3.211 -6.765 -16.646 1.00 25.00 C ATOM 0 H1 PHE B 1 -1.342 -8.083 -23.148 1.00 25.00 H new ATOM 0 H2 PHE B 1 -2.118 -9.593 -23.097 1.00 25.00 H new ATOM 0 H3 PHE B 1 -3.034 -8.172 -23.260 1.00 25.00 H new ATOM 0 HA PHE B 1 -1.386 -8.956 -20.964 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -1.403 -6.556 -21.109 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -3.127 -6.519 -21.416 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -1.395 -8.639 -18.787 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -3.869 -5.196 -19.647 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -1.939 -8.474 -16.399 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -4.407 -5.010 -17.242 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.463 -6.700 -15.598 1.00 25.00 H new ATOM 336 N VAL B 2 -4.729 -8.611 -20.936 1.00 25.00 N ATOM 337 CA VAL B 2 -6.003 -9.094 -20.344 1.00 25.00 C ATOM 338 C VAL B 2 -5.925 -8.954 -18.811 1.00 25.00 C ATOM 339 O VAL B 2 -5.001 -9.409 -18.165 1.00 25.00 O ATOM 340 CB VAL B 2 -6.427 -10.506 -20.805 1.00 25.00 C ATOM 341 CG1 VAL B 2 -7.827 -10.861 -20.260 1.00 25.00 C ATOM 342 CG2 VAL B 2 -6.427 -10.601 -22.345 1.00 25.00 C ATOM 0 H VAL B 2 -4.843 -7.739 -21.454 1.00 25.00 H new ATOM 0 HA VAL B 2 -6.807 -8.462 -20.722 1.00 25.00 H new ATOM 0 HB VAL B 2 -5.703 -11.218 -20.408 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -8.106 -11.859 -20.597 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -7.810 -10.837 -19.170 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -8.555 -10.138 -20.628 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -6.729 -11.604 -22.648 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -7.127 -9.873 -22.754 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -5.426 -10.394 -22.722 1.00 25.00 H new ATOM 352 N ASN B 3 -6.891 -8.237 -18.242 1.00 25.00 N ATOM 353 CA ASN B 3 -6.857 -7.892 -16.802 1.00 25.00 C ATOM 354 C ASN B 3 -7.144 -9.103 -15.878 1.00 25.00 C ATOM 355 O ASN B 3 -7.836 -10.036 -16.255 1.00 25.00 O ATOM 356 CB ASN B 3 -7.865 -6.768 -16.504 1.00 25.00 C ATOM 357 CG ASN B 3 -9.296 -7.209 -16.676 1.00 25.00 C ATOM 358 OD1 ASN B 3 -9.854 -7.832 -15.823 1.00 25.00 O ATOM 359 ND2 ASN B 3 -9.887 -6.848 -17.775 1.00 25.00 N ATOM 0 H ASN B 3 -7.706 -7.881 -18.742 1.00 25.00 H new ATOM 0 HA ASN B 3 -5.842 -7.558 -16.587 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -7.718 -6.415 -15.483 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -7.667 -5.924 -17.165 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -10.863 -7.096 -17.934 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -9.375 -6.316 -18.479 1.00 25.00 H new ATOM 366 N GLN B 4 -6.577 -9.056 -14.691 1.00 25.00 N ATOM 367 CA GLN B 4 -6.668 -10.138 -13.710 1.00 25.00 C ATOM 368 C GLN B 4 -6.329 -9.576 -12.306 1.00 25.00 C ATOM 369 O GLN B 4 -5.908 -8.401 -12.188 1.00 25.00 O ATOM 370 CB GLN B 4 -5.666 -11.284 -14.114 1.00 25.00 C ATOM 371 CG GLN B 4 -6.337 -12.617 -14.447 1.00 25.00 C ATOM 372 CD GLN B 4 -6.611 -13.503 -13.242 1.00 25.00 C ATOM 373 OE1 GLN B 4 -7.016 -13.027 -12.200 1.00 25.00 O ATOM 374 NE2 GLN B 4 -6.414 -14.768 -13.388 1.00 25.00 N ATOM 0 H GLN B 4 -6.030 -8.258 -14.368 1.00 25.00 H new ATOM 0 HA GLN B 4 -7.677 -10.550 -13.687 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -5.086 -10.957 -14.977 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -4.961 -11.439 -13.297 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -7.279 -12.418 -14.957 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -5.705 -13.163 -15.147 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -6.073 -15.132 -14.278 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -6.599 -15.406 -12.614 1.00 25.00 H new ATOM 383 N HIS B 5 -6.480 -10.435 -11.296 1.00 25.00 N ATOM 384 CA HIS B 5 -6.068 -10.111 -9.907 1.00 25.00 C ATOM 385 C HIS B 5 -4.548 -10.255 -9.742 1.00 25.00 C ATOM 386 O HIS B 5 -3.944 -9.844 -8.735 1.00 25.00 O ATOM 387 CB HIS B 5 -6.733 -11.096 -8.935 1.00 25.00 C ATOM 388 CG HIS B 5 -7.990 -10.556 -8.314 1.00 25.00 C ATOM 389 ND1 HIS B 5 -9.212 -10.541 -8.894 1.00 25.00 N ATOM 390 CD2 HIS B 5 -8.204 -10.017 -7.090 1.00 25.00 C ATOM 391 CE1 HIS B 5 -10.086 -9.952 -8.089 1.00 25.00 C ATOM 392 NE2 HIS B 5 -9.527 -9.638 -6.950 1.00 25.00 N ATOM 0 H HIS B 5 -6.884 -11.365 -11.403 1.00 25.00 H new ATOM 0 HA HIS B 5 -6.368 -9.084 -9.697 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -6.965 -12.019 -9.466 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -6.026 -11.351 -8.146 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -7.447 -9.899 -6.329 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -11.118 -9.758 -8.340 1.00 25.00 H new ATOM 0 HE2 HIS B 5 -9.969 -9.208 -6.137 1.00 25.00 H new ATOM 400 N LEU B 6 -3.938 -10.866 -10.755 1.00 25.00 N ATOM 401 CA LEU B 6 -2.477 -11.082 -10.878 1.00 25.00 C ATOM 402 C LEU B 6 -1.720 -11.907 -9.821 1.00 25.00 C ATOM 403 O LEU B 6 -1.019 -12.829 -10.184 1.00 25.00 O ATOM 404 CB LEU B 6 -1.732 -9.731 -11.030 1.00 25.00 C ATOM 405 CG LEU B 6 -2.153 -8.727 -12.105 1.00 25.00 C ATOM 406 CD1 LEU B 6 -1.048 -7.687 -12.293 1.00 25.00 C ATOM 407 CD2 LEU B 6 -2.428 -9.437 -13.436 1.00 25.00 C ATOM 0 H LEU B 6 -4.457 -11.243 -11.548 1.00 25.00 H new ATOM 0 HA LEU B 6 -2.459 -11.717 -11.764 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -1.795 -9.219 -10.070 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -0.680 -9.961 -11.200 1.00 25.00 H new ATOM 0 HG LEU B 6 -3.070 -8.235 -11.782 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -1.348 -6.972 -13.059 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -0.879 -7.162 -11.353 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -0.129 -8.185 -12.602 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -2.726 -8.703 -14.185 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -1.525 -9.949 -13.768 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -3.229 -10.164 -13.302 1.00 25.00 H new ATOM 419 N CYS B 7 -1.806 -11.585 -8.527 1.00 25.00 N ATOM 420 CA CYS B 7 -1.054 -12.335 -7.513 1.00 25.00 C ATOM 421 C CYS B 7 -1.482 -13.815 -7.573 1.00 25.00 C ATOM 422 O CYS B 7 -2.667 -14.095 -7.736 1.00 25.00 O ATOM 423 CB CYS B 7 -1.290 -11.706 -6.123 1.00 25.00 C ATOM 424 SG CYS B 7 -0.132 -10.319 -5.773 1.00 25.00 S ATOM 0 H CYS B 7 -2.378 -10.824 -8.160 1.00 25.00 H new ATOM 0 HA CYS B 7 0.017 -12.288 -7.707 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -2.316 -11.343 -6.061 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -1.176 -12.473 -5.357 1.00 25.00 H new ATOM 429 N GLY B 8 -0.522 -14.741 -7.544 1.00 25.00 N ATOM 430 CA GLY B 8 -0.823 -16.147 -7.789 1.00 25.00 C ATOM 431 C GLY B 8 -0.270 -16.560 -9.146 1.00 25.00 C ATOM 432 O GLY B 8 -1.011 -17.085 -9.985 1.00 25.00 O ATOM 0 H GLY B 8 0.461 -14.543 -7.355 1.00 25.00 H new ATOM 0 HA2 GLY B 8 -0.386 -16.765 -7.004 1.00 25.00 H new ATOM 0 HA3 GLY B 8 -1.901 -16.309 -7.760 1.00 25.00 H new ATOM 436 N SER B 9 1.004 -16.284 -9.372 1.00 25.00 N ATOM 437 CA SER B 9 1.737 -16.528 -10.657 1.00 25.00 C ATOM 438 C SER B 9 1.305 -15.745 -11.928 1.00 25.00 C ATOM 439 O SER B 9 2.165 -15.370 -12.737 1.00 25.00 O ATOM 440 CB SER B 9 1.875 -18.038 -10.937 1.00 25.00 C ATOM 441 OG SER B 9 0.720 -18.686 -11.425 1.00 25.00 O ATOM 0 H SER B 9 1.600 -15.868 -8.656 1.00 25.00 H new ATOM 0 HA SER B 9 2.709 -16.079 -10.453 1.00 25.00 H new ATOM 0 HB2 SER B 9 2.680 -18.181 -11.658 1.00 25.00 H new ATOM 0 HB3 SER B 9 2.182 -18.532 -10.015 1.00 25.00 H new ATOM 0 HG SER B 9 -0.077 -18.283 -11.021 1.00 25.00 H new ATOM 447 N HIS B 10 0.031 -15.383 -12.087 1.00 25.00 N ATOM 448 CA HIS B 10 -0.369 -14.533 -13.208 1.00 25.00 C ATOM 449 C HIS B 10 0.336 -13.153 -13.264 1.00 25.00 C ATOM 450 O HIS B 10 0.331 -12.488 -14.251 1.00 25.00 O ATOM 451 CB HIS B 10 -1.881 -14.365 -13.241 1.00 25.00 C ATOM 452 CG HIS B 10 -2.656 -15.655 -13.469 1.00 25.00 C ATOM 453 ND1 HIS B 10 -3.249 -16.407 -12.476 1.00 25.00 N ATOM 454 CD2 HIS B 10 -2.986 -16.272 -14.661 1.00 25.00 C ATOM 455 CE1 HIS B 10 -3.905 -17.393 -13.091 1.00 25.00 C ATOM 456 NE2 HIS B 10 -3.806 -17.359 -14.394 1.00 25.00 N ATOM 0 H HIS B 10 -0.729 -15.659 -11.466 1.00 25.00 H new ATOM 0 HA HIS B 10 -0.034 -15.061 -14.101 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -2.205 -13.923 -12.299 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -2.138 -13.658 -14.030 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -2.659 -15.959 -15.641 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -4.466 -18.149 -12.561 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -4.237 -17.993 -15.067 1.00 25.00 H new ATOM 464 N LEU B 11 0.935 -12.719 -12.167 1.00 25.00 N ATOM 465 CA LEU B 11 1.614 -11.404 -12.115 1.00 25.00 C ATOM 466 C LEU B 11 2.829 -11.458 -13.002 1.00 25.00 C ATOM 467 O LEU B 11 3.167 -10.482 -13.672 1.00 25.00 O ATOM 468 CB LEU B 11 2.027 -11.066 -10.665 1.00 25.00 C ATOM 469 CG LEU B 11 2.448 -9.603 -10.425 1.00 25.00 C ATOM 470 CD1 LEU B 11 1.749 -9.092 -9.187 1.00 25.00 C ATOM 471 CD2 LEU B 11 3.975 -9.377 -10.253 1.00 25.00 C ATOM 0 H LEU B 11 0.973 -13.246 -11.294 1.00 25.00 H new ATOM 0 HA LEU B 11 0.934 -10.626 -12.462 1.00 25.00 H new ATOM 0 HB2 LEU B 11 1.193 -11.300 -10.003 1.00 25.00 H new ATOM 0 HB3 LEU B 11 2.854 -11.716 -10.379 1.00 25.00 H new ATOM 0 HG LEU B 11 2.160 -9.061 -11.326 1.00 25.00 H new ATOM 0 HD11 LEU B 11 2.039 -8.057 -9.006 1.00 25.00 H new ATOM 0 HD12 LEU B 11 0.670 -9.147 -9.330 1.00 25.00 H new ATOM 0 HD13 LEU B 11 2.033 -9.703 -8.330 1.00 25.00 H new ATOM 0 HD21 LEU B 11 4.170 -8.317 -10.089 1.00 25.00 H new ATOM 0 HD22 LEU B 11 4.333 -9.948 -9.397 1.00 25.00 H new ATOM 0 HD23 LEU B 11 4.495 -9.707 -11.152 1.00 25.00 H new ATOM 483 N VAL B 12 3.468 -12.617 -13.049 1.00 25.00 N ATOM 484 CA VAL B 12 4.688 -12.795 -13.809 1.00 25.00 C ATOM 485 C VAL B 12 4.354 -12.814 -15.296 1.00 25.00 C ATOM 486 O VAL B 12 4.998 -12.175 -16.107 1.00 25.00 O ATOM 487 CB VAL B 12 5.427 -14.123 -13.386 1.00 25.00 C ATOM 488 CG1 VAL B 12 6.754 -14.302 -14.148 1.00 25.00 C ATOM 489 CG2 VAL B 12 5.673 -14.169 -11.857 1.00 25.00 C ATOM 0 H VAL B 12 3.154 -13.456 -12.562 1.00 25.00 H new ATOM 0 HA VAL B 12 5.362 -11.964 -13.601 1.00 25.00 H new ATOM 0 HB VAL B 12 4.770 -14.951 -13.653 1.00 25.00 H new ATOM 0 HG11 VAL B 12 7.234 -15.227 -13.830 1.00 25.00 H new ATOM 0 HG12 VAL B 12 6.556 -14.346 -15.219 1.00 25.00 H new ATOM 0 HG13 VAL B 12 7.412 -13.460 -13.935 1.00 25.00 H new ATOM 0 HG21 VAL B 12 6.184 -15.097 -11.598 1.00 25.00 H new ATOM 0 HG22 VAL B 12 6.290 -13.320 -11.562 1.00 25.00 H new ATOM 0 HG23 VAL B 12 4.718 -14.122 -11.333 1.00 25.00 H new ATOM 499 N GLU B 13 3.246 -13.501 -15.621 1.00 25.00 N ATOM 500 CA GLU B 13 2.787 -13.596 -16.988 1.00 25.00 C ATOM 501 C GLU B 13 2.336 -12.226 -17.511 1.00 25.00 C ATOM 502 O GLU B 13 2.659 -11.831 -18.622 1.00 25.00 O ATOM 503 CB GLU B 13 1.617 -14.560 -17.073 1.00 25.00 C ATOM 504 CG GLU B 13 1.958 -15.967 -16.799 1.00 25.00 C ATOM 505 CD GLU B 13 0.766 -16.889 -16.934 1.00 25.00 C ATOM 506 OE1 GLU B 13 -0.234 -16.611 -16.225 1.00 25.00 O ATOM 507 OE2 GLU B 13 0.788 -17.790 -17.784 1.00 25.00 O ATOM 0 H GLU B 13 2.662 -13.993 -14.945 1.00 25.00 H new ATOM 0 HA GLU B 13 3.616 -13.955 -17.597 1.00 25.00 H new ATOM 0 HB2 GLU B 13 0.850 -14.242 -16.367 1.00 25.00 H new ATOM 0 HB3 GLU B 13 1.180 -14.493 -18.070 1.00 25.00 H new ATOM 0 HG2 GLU B 13 2.741 -16.288 -17.486 1.00 25.00 H new ATOM 0 HG3 GLU B 13 2.365 -16.049 -15.791 1.00 25.00 H new ATOM 514 N ALA B 14 1.646 -11.452 -16.681 1.00 25.00 N ATOM 515 CA ALA B 14 1.197 -10.090 -16.994 1.00 25.00 C ATOM 516 C ALA B 14 2.384 -9.173 -17.255 1.00 25.00 C ATOM 517 O ALA B 14 2.443 -8.492 -18.275 1.00 25.00 O ATOM 518 CB ALA B 14 0.364 -9.600 -15.835 1.00 25.00 C ATOM 0 H ALA B 14 1.374 -11.757 -15.747 1.00 25.00 H new ATOM 0 HA ALA B 14 0.597 -10.089 -17.904 1.00 25.00 H new ATOM 0 HB1 ALA B 14 0.016 -8.588 -16.040 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -0.494 -10.259 -15.699 1.00 25.00 H new ATOM 0 HB3 ALA B 14 0.968 -9.599 -14.928 1.00 25.00 H new ATOM 524 N LEU B 15 3.321 -9.161 -16.329 1.00 25.00 N ATOM 525 CA LEU B 15 4.492 -8.254 -16.437 1.00 25.00 C ATOM 526 C LEU B 15 5.329 -8.661 -17.651 1.00 25.00 C ATOM 527 O LEU B 15 5.884 -7.815 -18.351 1.00 25.00 O ATOM 528 CB LEU B 15 5.376 -8.318 -15.172 1.00 25.00 C ATOM 529 CG LEU B 15 5.156 -7.255 -14.080 1.00 25.00 C ATOM 530 CD1 LEU B 15 5.618 -5.868 -14.644 1.00 25.00 C ATOM 531 CD2 LEU B 15 3.724 -7.164 -13.536 1.00 25.00 C ATOM 0 H LEU B 15 3.314 -9.752 -15.498 1.00 25.00 H new ATOM 0 HA LEU B 15 4.124 -7.234 -16.546 1.00 25.00 H new ATOM 0 HB2 LEU B 15 5.236 -9.298 -14.716 1.00 25.00 H new ATOM 0 HB3 LEU B 15 6.417 -8.260 -15.489 1.00 25.00 H new ATOM 0 HG LEU B 15 5.752 -7.561 -13.220 1.00 25.00 H new ATOM 0 HD11 LEU B 15 5.471 -5.099 -13.885 1.00 25.00 H new ATOM 0 HD12 LEU B 15 6.674 -5.917 -14.911 1.00 25.00 H new ATOM 0 HD13 LEU B 15 5.031 -5.621 -15.529 1.00 25.00 H new ATOM 0 HD21 LEU B 15 3.673 -6.387 -12.773 1.00 25.00 H new ATOM 0 HD22 LEU B 15 3.041 -6.919 -14.349 1.00 25.00 H new ATOM 0 HD23 LEU B 15 3.439 -8.121 -13.099 1.00 25.00 H new ATOM 543 N TYR B 16 5.396 -9.938 -17.936 1.00 25.00 N ATOM 544 CA TYR B 16 6.102 -10.428 -19.110 1.00 25.00 C ATOM 545 C TYR B 16 5.398 -10.015 -20.425 1.00 25.00 C ATOM 546 O TYR B 16 5.989 -9.599 -21.401 1.00 25.00 O ATOM 547 CB TYR B 16 6.216 -11.969 -18.992 1.00 25.00 C ATOM 548 CG TYR B 16 7.122 -12.661 -20.034 1.00 25.00 C ATOM 549 CD1 TYR B 16 8.509 -12.414 -20.102 1.00 25.00 C ATOM 550 CD2 TYR B 16 6.555 -13.599 -20.934 1.00 25.00 C ATOM 551 CE1 TYR B 16 9.352 -13.104 -21.066 1.00 25.00 C ATOM 552 CE2 TYR B 16 7.358 -14.269 -21.876 1.00 25.00 C ATOM 553 CZ TYR B 16 8.730 -14.008 -21.937 1.00 25.00 C ATOM 554 OH TYR B 16 9.545 -14.638 -22.885 1.00 25.00 O ATOM 0 H TYR B 16 4.968 -10.669 -17.369 1.00 25.00 H new ATOM 0 HA TYR B 16 7.095 -9.980 -19.148 1.00 25.00 H new ATOM 0 HB2 TYR B 16 6.589 -12.211 -17.997 1.00 25.00 H new ATOM 0 HB3 TYR B 16 5.216 -12.395 -19.069 1.00 25.00 H new ATOM 0 HD1 TYR B 16 8.954 -11.699 -19.426 1.00 25.00 H new ATOM 0 HD2 TYR B 16 5.495 -13.802 -20.896 1.00 25.00 H new ATOM 0 HE1 TYR B 16 10.416 -12.926 -21.109 1.00 25.00 H new ATOM 0 HE2 TYR B 16 6.914 -14.985 -22.552 1.00 25.00 H new ATOM 0 HH TYR B 16 9.002 -15.243 -23.432 1.00 25.00 H new ATOM 564 N LEU B 17 4.089 -10.036 -20.401 1.00 25.00 N ATOM 565 CA LEU B 17 3.305 -9.575 -21.569 1.00 25.00 C ATOM 566 C LEU B 17 3.372 -8.064 -21.806 1.00 25.00 C ATOM 567 O LEU B 17 3.184 -7.616 -22.926 1.00 25.00 O ATOM 568 CB LEU B 17 1.823 -9.955 -21.465 1.00 25.00 C ATOM 569 CG LEU B 17 1.526 -11.424 -21.667 1.00 25.00 C ATOM 570 CD1 LEU B 17 0.204 -11.792 -21.001 1.00 25.00 C ATOM 571 CD2 LEU B 17 1.517 -11.773 -23.136 1.00 25.00 C ATOM 0 H LEU B 17 3.531 -10.358 -19.610 1.00 25.00 H new ATOM 0 HA LEU B 17 3.775 -10.087 -22.409 1.00 25.00 H new ATOM 0 HB2 LEU B 17 1.455 -9.657 -20.484 1.00 25.00 H new ATOM 0 HB3 LEU B 17 1.263 -9.381 -22.204 1.00 25.00 H new ATOM 0 HG LEU B 17 2.317 -12.008 -21.196 1.00 25.00 H new ATOM 0 HD11 LEU B 17 0.002 -12.852 -21.154 1.00 25.00 H new ATOM 0 HD12 LEU B 17 0.265 -11.585 -19.933 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -0.601 -11.202 -21.440 1.00 25.00 H new ATOM 0 HD21 LEU B 17 1.301 -12.835 -23.256 1.00 25.00 H new ATOM 0 HD22 LEU B 17 0.751 -11.187 -23.644 1.00 25.00 H new ATOM 0 HD23 LEU B 17 2.492 -11.549 -23.569 1.00 25.00 H new ATOM 583 N VAL B 18 3.537 -7.270 -20.758 1.00 25.00 N ATOM 584 CA VAL B 18 3.518 -5.797 -20.903 1.00 25.00 C ATOM 585 C VAL B 18 4.907 -5.181 -21.035 1.00 25.00 C ATOM 586 O VAL B 18 5.142 -4.337 -21.919 1.00 25.00 O ATOM 587 CB VAL B 18 2.700 -5.163 -19.742 1.00 25.00 C ATOM 588 CG1 VAL B 18 2.678 -3.632 -19.840 1.00 25.00 C ATOM 589 CG2 VAL B 18 1.248 -5.709 -19.810 1.00 25.00 C ATOM 0 H VAL B 18 3.685 -7.602 -19.805 1.00 25.00 H new ATOM 0 HA VAL B 18 3.023 -5.568 -21.847 1.00 25.00 H new ATOM 0 HB VAL B 18 3.170 -5.428 -18.795 1.00 25.00 H new ATOM 0 HG11 VAL B 18 2.098 -3.223 -19.013 1.00 25.00 H new ATOM 0 HG12 VAL B 18 3.698 -3.250 -19.792 1.00 25.00 H new ATOM 0 HG13 VAL B 18 2.223 -3.334 -20.785 1.00 25.00 H new ATOM 0 HG21 VAL B 18 0.658 -5.275 -19.003 1.00 25.00 H new ATOM 0 HG22 VAL B 18 0.803 -5.442 -20.769 1.00 25.00 H new ATOM 0 HG23 VAL B 18 1.262 -6.794 -19.707 1.00 25.00 H new ATOM 599 N CYS B 19 5.863 -5.591 -20.196 1.00 25.00 N ATOM 600 CA CYS B 19 7.201 -5.020 -20.297 1.00 25.00 C ATOM 601 C CYS B 19 7.989 -5.697 -21.407 1.00 25.00 C ATOM 602 O CYS B 19 8.949 -5.133 -21.927 1.00 25.00 O ATOM 603 CB CYS B 19 7.969 -5.221 -18.976 1.00 25.00 C ATOM 604 SG CYS B 19 7.215 -4.313 -17.575 1.00 25.00 S ATOM 0 H CYS B 19 5.740 -6.292 -19.465 1.00 25.00 H new ATOM 0 HA CYS B 19 7.092 -3.957 -20.513 1.00 25.00 H new ATOM 0 HB2 CYS B 19 8.003 -6.284 -18.738 1.00 25.00 H new ATOM 0 HB3 CYS B 19 8.999 -4.890 -19.106 1.00 25.00 H new ATOM 609 N GLY B 20 7.613 -6.921 -21.726 1.00 25.00 N ATOM 610 CA GLY B 20 8.287 -7.689 -22.757 1.00 25.00 C ATOM 611 C GLY B 20 9.265 -8.698 -22.177 1.00 25.00 C ATOM 612 O GLY B 20 8.963 -9.478 -21.282 1.00 25.00 O ATOM 0 H GLY B 20 6.836 -7.409 -21.281 1.00 25.00 H new ATOM 0 HA2 GLY B 20 7.545 -8.211 -23.362 1.00 25.00 H new ATOM 0 HA3 GLY B 20 8.820 -7.010 -23.423 1.00 25.00 H new ATOM 616 N GLU B 21 10.475 -8.699 -22.696 1.00 25.00 N ATOM 617 CA GLU B 21 11.465 -9.733 -22.348 1.00 25.00 C ATOM 618 C GLU B 21 11.727 -9.807 -20.850 1.00 25.00 C ATOM 619 O GLU B 21 11.950 -10.894 -20.308 1.00 25.00 O ATOM 620 CB GLU B 21 12.800 -9.468 -23.020 1.00 25.00 C ATOM 621 CG GLU B 21 12.698 -9.282 -24.550 1.00 25.00 C ATOM 622 CD GLU B 21 12.746 -7.829 -24.957 1.00 25.00 C ATOM 623 OE1 GLU B 21 13.858 -7.311 -25.196 1.00 25.00 O ATOM 624 OE2 GLU B 21 11.682 -7.197 -24.912 1.00 25.00 O ATOM 0 H GLU B 21 10.810 -8.002 -23.361 1.00 25.00 H new ATOM 0 HA GLU B 21 11.034 -10.673 -22.694 1.00 25.00 H new ATOM 0 HB2 GLU B 21 13.246 -8.574 -22.583 1.00 25.00 H new ATOM 0 HB3 GLU B 21 13.475 -10.297 -22.808 1.00 25.00 H new ATOM 0 HG2 GLU B 21 13.514 -9.819 -25.034 1.00 25.00 H new ATOM 0 HG3 GLU B 21 11.768 -9.726 -24.906 1.00 25.00 H new ATOM 631 N ARG B 22 11.815 -8.640 -20.229 1.00 25.00 N ATOM 632 CA ARG B 22 12.261 -8.514 -18.840 1.00 25.00 C ATOM 633 C ARG B 22 11.799 -7.164 -18.372 1.00 25.00 C ATOM 634 O ARG B 22 11.564 -6.311 -19.201 1.00 25.00 O ATOM 635 CB ARG B 22 13.772 -8.623 -18.713 1.00 25.00 C ATOM 636 CG ARG B 22 14.534 -7.660 -19.623 1.00 25.00 C ATOM 637 CD ARG B 22 16.013 -7.738 -19.395 1.00 25.00 C ATOM 638 NE ARG B 22 16.389 -7.226 -18.055 1.00 25.00 N ATOM 639 CZ ARG B 22 16.695 -5.963 -17.785 1.00 25.00 C ATOM 640 NH1 ARG B 22 16.735 -5.022 -18.711 1.00 25.00 N ATOM 641 NH2 ARG B 22 16.979 -5.618 -16.540 1.00 25.00 N ATOM 0 H ARG B 22 11.580 -7.751 -20.670 1.00 25.00 H new ATOM 0 HA ARG B 22 11.845 -9.321 -18.237 1.00 25.00 H new ATOM 0 HB2 ARG B 22 14.056 -8.433 -17.678 1.00 25.00 H new ATOM 0 HB3 ARG B 22 14.075 -9.644 -18.944 1.00 25.00 H new ATOM 0 HG2 ARG B 22 14.313 -7.892 -20.665 1.00 25.00 H new ATOM 0 HG3 ARG B 22 14.191 -6.641 -19.444 1.00 25.00 H new ATOM 0 HD2 ARG B 22 16.343 -8.772 -19.495 1.00 25.00 H new ATOM 0 HD3 ARG B 22 16.530 -7.163 -20.163 1.00 25.00 H new ATOM 0 HE ARG B 22 16.414 -7.893 -17.284 1.00 25.00 H new ATOM 0 HH11 ARG B 22 16.525 -5.253 -19.682 1.00 25.00 H new ATOM 0 HH12 ARG B 22 16.976 -4.064 -18.455 1.00 25.00 H new ATOM 0 HH21 ARG B 22 16.961 -6.320 -15.800 1.00 25.00 H new ATOM 0 HH22 ARG B 22 17.216 -4.650 -16.320 1.00 25.00 H new ATOM 655 N GLY B 23 11.815 -6.919 -17.063 1.00 25.00 N ATOM 656 CA GLY B 23 11.578 -5.577 -16.518 1.00 25.00 C ATOM 657 C GLY B 23 10.942 -5.525 -15.143 1.00 25.00 C ATOM 658 O GLY B 23 10.396 -4.502 -14.827 1.00 25.00 O ATOM 0 H GLY B 23 11.990 -7.633 -16.356 1.00 25.00 H new ATOM 0 HA2 GLY B 23 12.531 -5.049 -16.477 1.00 25.00 H new ATOM 0 HA3 GLY B 23 10.940 -5.031 -17.213 1.00 25.00 H new ATOM 662 N PHE B 24 11.033 -6.594 -14.350 1.00 25.00 N ATOM 663 CA PHE B 24 10.383 -6.586 -13.005 1.00 25.00 C ATOM 664 C PHE B 24 11.233 -7.119 -11.846 1.00 25.00 C ATOM 665 O PHE B 24 11.077 -6.667 -10.750 1.00 25.00 O ATOM 666 CB PHE B 24 9.080 -7.360 -13.116 1.00 25.00 C ATOM 667 CG PHE B 24 9.195 -8.705 -13.805 1.00 25.00 C ATOM 668 CD1 PHE B 24 9.063 -8.784 -15.205 1.00 25.00 C ATOM 669 CD2 PHE B 24 9.451 -9.873 -13.067 1.00 25.00 C ATOM 670 CE1 PHE B 24 9.165 -10.026 -15.883 1.00 25.00 C ATOM 671 CE2 PHE B 24 9.554 -11.127 -13.718 1.00 25.00 C ATOM 672 CZ PHE B 24 9.416 -11.211 -15.128 1.00 25.00 C ATOM 0 H PHE B 24 11.527 -7.454 -14.588 1.00 25.00 H new ATOM 0 HA PHE B 24 10.223 -5.541 -12.742 1.00 25.00 H new ATOM 0 HB2 PHE B 24 8.679 -7.514 -12.114 1.00 25.00 H new ATOM 0 HB3 PHE B 24 8.357 -6.751 -13.658 1.00 25.00 H new ATOM 0 HD1 PHE B 24 8.881 -7.883 -15.772 1.00 25.00 H new ATOM 0 HD2 PHE B 24 9.570 -9.814 -11.995 1.00 25.00 H new ATOM 0 HE1 PHE B 24 9.054 -10.074 -16.956 1.00 25.00 H new ATOM 0 HE2 PHE B 24 9.738 -12.021 -13.140 1.00 25.00 H new ATOM 0 HZ PHE B 24 9.500 -12.165 -15.626 1.00 25.00 H new ATOM 682 N PHE B 25 12.067 -8.135 -12.112 1.00 25.00 N ATOM 683 CA PHE B 25 12.928 -8.837 -11.136 1.00 25.00 C ATOM 684 C PHE B 25 12.166 -9.340 -9.883 1.00 25.00 C ATOM 685 O PHE B 25 11.998 -8.644 -8.884 1.00 25.00 O ATOM 686 CB PHE B 25 14.114 -7.938 -10.691 1.00 25.00 C ATOM 687 CG PHE B 25 15.226 -8.719 -10.001 1.00 25.00 C ATOM 688 CD1 PHE B 25 15.100 -9.104 -8.630 1.00 25.00 C ATOM 689 CD2 PHE B 25 16.381 -9.100 -10.708 1.00 25.00 C ATOM 690 CE1 PHE B 25 16.104 -9.851 -7.984 1.00 25.00 C ATOM 691 CE2 PHE B 25 17.413 -9.865 -10.046 1.00 25.00 C ATOM 692 CZ PHE B 25 17.264 -10.238 -8.682 1.00 25.00 C ATOM 0 H PHE B 25 12.168 -8.510 -13.055 1.00 25.00 H new ATOM 0 HA PHE B 25 13.302 -9.716 -11.660 1.00 25.00 H new ATOM 0 HB2 PHE B 25 14.523 -7.427 -11.563 1.00 25.00 H new ATOM 0 HB3 PHE B 25 13.745 -7.167 -10.014 1.00 25.00 H new ATOM 0 HD1 PHE B 25 14.217 -8.816 -8.079 1.00 25.00 H new ATOM 0 HD2 PHE B 25 16.496 -8.821 -11.745 1.00 25.00 H new ATOM 0 HE1 PHE B 25 15.984 -10.129 -6.947 1.00 25.00 H new ATOM 0 HE2 PHE B 25 18.300 -10.154 -10.589 1.00 25.00 H new ATOM 0 HZ PHE B 25 18.033 -10.812 -8.186 1.00 25.00 H new