USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 346 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= -0.421 K(o=-0.42,f=-3.6!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0711 USER MOD Single : A 9 SER OG : rot -6:sc= 0.575 USER MOD Single : A 12 SER OG : rot 170:sc= 0.0768 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.221 X(o=-0.22,f=-0.22) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 161:sc= 1.22 USER MOD Single : A 21 ASN : amide:sc= -0.357 K(o=-0.36,f=-1.3!) USER MOD Single : B 1 PHE N :NH3+ -157:sc= 1.38 (180deg=0.173) USER MOD Single : B 3 ASN : amide:sc= -0.44 K(o=-0.44,f=0.088) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=-0.0085) USER MOD Single : B 5 HIS : no HD1:sc= -2.53 K(o=-2.5,f=-0.12) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 116:sc= -5.39! USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -8.206 4.302 1.885 1.00 0.00 N ATOM 11 CA ILE A 2 -7.246 3.841 0.846 1.00 0.00 C ATOM 12 C ILE A 2 -6.843 5.020 -0.038 1.00 0.00 C ATOM 13 O ILE A 2 -5.799 5.618 0.134 1.00 0.00 O ATOM 14 CB ILE A 2 -7.901 2.757 -0.012 1.00 0.00 C ATOM 15 CG1 ILE A 2 -8.339 1.595 0.881 1.00 0.00 C ATOM 16 CG2 ILE A 2 -6.897 2.252 -1.048 1.00 0.00 C ATOM 17 CD1 ILE A 2 -7.173 1.173 1.776 1.00 0.00 C ATOM 0 HA ILE A 2 -6.359 3.432 1.329 1.00 0.00 H new ATOM 0 HB ILE A 2 -8.771 3.173 -0.521 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -9.191 1.893 1.492 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -8.664 0.754 0.269 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -7.363 1.480 -1.660 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.584 3.079 -1.685 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.027 1.836 -0.539 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -7.484 0.345 2.413 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -6.334 0.858 1.156 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -6.869 2.015 2.398 1.00 0.00 H new ATOM 29 N VAL A 3 -7.671 5.357 -0.980 1.00 0.00 N ATOM 30 CA VAL A 3 -7.368 6.496 -1.886 1.00 0.00 C ATOM 31 C VAL A 3 -7.028 7.714 -1.037 1.00 0.00 C ATOM 32 O VAL A 3 -6.089 8.440 -1.300 1.00 0.00 O ATOM 33 CB VAL A 3 -8.610 6.759 -2.757 1.00 0.00 C ATOM 34 CG1 VAL A 3 -8.900 8.260 -2.897 1.00 0.00 C ATOM 35 CG2 VAL A 3 -8.381 6.163 -4.146 1.00 0.00 C ATOM 0 H VAL A 3 -8.557 4.886 -1.164 1.00 0.00 H new ATOM 0 HA VAL A 3 -6.520 6.276 -2.534 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.468 6.293 -2.272 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -9.784 8.403 -3.519 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -9.076 8.690 -1.911 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.046 8.754 -3.361 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -9.257 6.345 -4.769 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.508 6.629 -4.602 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -8.215 5.089 -4.058 1.00 0.00 H new ATOM 45 N GLU A 4 -7.799 7.936 -0.027 1.00 0.00 N ATOM 46 CA GLU A 4 -7.556 9.109 0.858 1.00 0.00 C ATOM 47 C GLU A 4 -6.167 9.015 1.492 1.00 0.00 C ATOM 48 O GLU A 4 -5.616 9.999 1.944 1.00 0.00 O ATOM 49 CB GLU A 4 -8.616 9.143 1.962 1.00 0.00 C ATOM 50 CG GLU A 4 -8.463 10.423 2.784 1.00 0.00 C ATOM 51 CD GLU A 4 -7.708 10.112 4.078 1.00 0.00 C ATOM 52 OE1 GLU A 4 -7.434 8.948 4.314 1.00 0.00 O ATOM 53 OE2 GLU A 4 -7.419 11.044 4.810 1.00 0.00 O ATOM 0 H GLU A 4 -8.596 7.356 0.233 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.614 10.020 0.262 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.613 9.098 1.524 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.511 8.270 2.607 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.924 11.175 2.208 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -9.444 10.840 3.014 1.00 0.00 H new ATOM 60 N GLN A 5 -5.599 7.844 1.543 1.00 0.00 N ATOM 61 CA GLN A 5 -4.252 7.704 2.167 1.00 0.00 C ATOM 62 C GLN A 5 -3.178 7.498 1.099 1.00 0.00 C ATOM 63 O GLN A 5 -2.053 7.934 1.245 1.00 0.00 O ATOM 64 CB GLN A 5 -4.255 6.506 3.118 1.00 0.00 C ATOM 65 CG GLN A 5 -3.516 6.872 4.408 1.00 0.00 C ATOM 66 CD GLN A 5 -4.314 6.372 5.614 1.00 0.00 C ATOM 67 OE1 GLN A 5 -5.400 5.851 5.463 1.00 0.00 O ATOM 68 NE2 GLN A 5 -3.818 6.509 6.815 1.00 0.00 N ATOM 0 H GLN A 5 -6.005 6.981 1.182 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.027 8.618 2.717 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.280 6.212 3.345 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.776 5.650 2.643 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.521 6.428 4.408 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.383 7.952 4.469 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.906 6.947 6.943 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.343 6.178 7.624 1.00 0.00 H new ATOM 77 N CYS A 6 -3.502 6.817 0.039 1.00 0.00 N ATOM 78 CA CYS A 6 -2.478 6.563 -1.019 1.00 0.00 C ATOM 79 C CYS A 6 -2.727 7.436 -2.254 1.00 0.00 C ATOM 80 O CYS A 6 -1.832 7.674 -3.039 1.00 0.00 O ATOM 81 CB CYS A 6 -2.524 5.090 -1.425 1.00 0.00 C ATOM 82 SG CYS A 6 -2.291 4.053 0.040 1.00 0.00 S ATOM 0 H CYS A 6 -4.426 6.425 -0.144 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.498 6.813 -0.613 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.479 4.862 -1.897 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.747 4.880 -2.160 1.00 0.00 H new ATOM 87 N CYS A 7 -3.926 7.908 -2.449 1.00 0.00 N ATOM 88 CA CYS A 7 -4.198 8.751 -3.650 1.00 0.00 C ATOM 89 C CYS A 7 -3.811 10.206 -3.366 1.00 0.00 C ATOM 90 O CYS A 7 -2.985 10.782 -4.045 1.00 0.00 O ATOM 91 CB CYS A 7 -5.687 8.687 -3.997 1.00 0.00 C ATOM 92 SG CYS A 7 -5.986 9.462 -5.610 1.00 0.00 S ATOM 0 H CYS A 7 -4.725 7.749 -1.835 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.608 8.375 -4.486 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.019 7.649 -4.016 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.270 9.194 -3.228 1.00 0.00 H new ATOM 97 N THR A 8 -4.409 10.804 -2.371 1.00 0.00 N ATOM 98 CA THR A 8 -4.091 12.225 -2.042 1.00 0.00 C ATOM 99 C THR A 8 -2.603 12.365 -1.705 1.00 0.00 C ATOM 100 O THR A 8 -2.071 13.457 -1.644 1.00 0.00 O ATOM 101 CB THR A 8 -4.931 12.661 -0.838 1.00 0.00 C ATOM 102 OG1 THR A 8 -6.185 11.993 -0.871 1.00 0.00 O ATOM 103 CG2 THR A 8 -5.155 14.173 -0.885 1.00 0.00 C ATOM 0 H THR A 8 -5.107 10.368 -1.769 1.00 0.00 H new ATOM 0 HA THR A 8 -4.320 12.855 -2.902 1.00 0.00 H new ATOM 0 HB THR A 8 -4.405 12.405 0.082 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.723 12.270 -0.100 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.753 14.479 -0.027 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.193 14.684 -0.858 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.679 14.435 -1.804 1.00 0.00 H new ATOM 111 N SER A 9 -1.928 11.272 -1.480 1.00 0.00 N ATOM 112 CA SER A 9 -0.475 11.341 -1.139 1.00 0.00 C ATOM 113 C SER A 9 0.116 9.929 -1.177 1.00 0.00 C ATOM 114 O SER A 9 -0.404 9.056 -1.840 1.00 0.00 O ATOM 115 CB SER A 9 -0.315 11.940 0.260 1.00 0.00 C ATOM 116 OG SER A 9 -0.685 13.312 0.230 1.00 0.00 O ATOM 0 H SER A 9 -2.319 10.331 -1.517 1.00 0.00 H new ATOM 0 HA SER A 9 0.050 11.969 -1.859 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.938 11.399 0.973 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.717 11.837 0.596 1.00 0.00 H new ATOM 0 HG SER A 9 -0.871 13.581 -0.694 1.00 0.00 H new ATOM 122 N ILE A 10 1.203 9.693 -0.492 1.00 0.00 N ATOM 123 CA ILE A 10 1.804 8.335 -0.525 1.00 0.00 C ATOM 124 C ILE A 10 1.627 7.633 0.820 1.00 0.00 C ATOM 125 O ILE A 10 1.712 8.235 1.871 1.00 0.00 O ATOM 126 CB ILE A 10 3.290 8.439 -0.856 1.00 0.00 C ATOM 127 CG1 ILE A 10 3.861 9.749 -0.282 1.00 0.00 C ATOM 128 CG2 ILE A 10 3.463 8.406 -2.373 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.539 10.930 -1.209 1.00 0.00 C ATOM 0 H ILE A 10 1.695 10.377 0.083 1.00 0.00 H new ATOM 0 HA ILE A 10 1.297 7.750 -1.292 1.00 0.00 H new ATOM 0 HB ILE A 10 3.829 7.602 -0.412 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.442 9.932 0.708 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.940 9.659 -0.160 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.522 8.480 -2.620 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.063 7.471 -2.765 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.927 9.244 -2.819 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.951 11.847 -0.787 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.979 10.753 -2.190 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.458 11.030 -1.309 1.00 0.00 H new ATOM 141 N CYS A 11 1.394 6.351 0.781 1.00 0.00 N ATOM 142 CA CYS A 11 1.223 5.574 2.039 1.00 0.00 C ATOM 143 C CYS A 11 2.402 4.613 2.181 1.00 0.00 C ATOM 144 O CYS A 11 3.369 4.694 1.450 1.00 0.00 O ATOM 145 CB CYS A 11 -0.087 4.780 1.984 1.00 0.00 C ATOM 146 SG CYS A 11 -0.292 4.054 0.338 1.00 0.00 S ATOM 0 H CYS A 11 1.314 5.804 -0.076 1.00 0.00 H new ATOM 0 HA CYS A 11 1.188 6.251 2.893 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.080 3.995 2.740 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.929 5.433 2.211 1.00 0.00 H new ATOM 151 N SER A 12 2.338 3.708 3.112 1.00 0.00 N ATOM 152 CA SER A 12 3.465 2.754 3.290 1.00 0.00 C ATOM 153 C SER A 12 3.290 1.559 2.347 1.00 0.00 C ATOM 154 O SER A 12 2.205 1.041 2.175 1.00 0.00 O ATOM 155 CB SER A 12 3.496 2.272 4.739 1.00 0.00 C ATOM 156 OG SER A 12 2.497 2.956 5.486 1.00 0.00 O ATOM 0 H SER A 12 1.557 3.587 3.757 1.00 0.00 H new ATOM 0 HA SER A 12 4.404 3.255 3.054 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.324 1.196 4.780 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.479 2.454 5.173 1.00 0.00 H new ATOM 0 HG SER A 12 2.405 2.539 6.368 1.00 0.00 H new ATOM 162 N LEU A 13 4.353 1.114 1.735 1.00 0.00 N ATOM 163 CA LEU A 13 4.249 -0.052 0.812 1.00 0.00 C ATOM 164 C LEU A 13 3.754 -1.257 1.609 1.00 0.00 C ATOM 165 O LEU A 13 2.728 -1.831 1.305 1.00 0.00 O ATOM 166 CB LEU A 13 5.632 -0.342 0.212 1.00 0.00 C ATOM 167 CG LEU A 13 5.610 -1.619 -0.643 1.00 0.00 C ATOM 168 CD1 LEU A 13 5.811 -2.842 0.252 1.00 0.00 C ATOM 169 CD2 LEU A 13 4.275 -1.743 -1.382 1.00 0.00 C ATOM 0 H LEU A 13 5.289 1.507 1.834 1.00 0.00 H new ATOM 0 HA LEU A 13 3.551 0.159 0.002 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.951 0.503 -0.399 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.363 -0.450 1.013 1.00 0.00 H new ATOM 0 HG LEU A 13 6.416 -1.563 -1.375 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.795 -3.746 -0.358 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.771 -2.766 0.762 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.010 -2.888 0.990 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.275 -2.652 -1.983 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.461 -1.786 -0.658 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.137 -0.879 -2.032 1.00 0.00 H new ATOM 181 N TYR A 14 4.457 -1.633 2.644 1.00 0.00 N ATOM 182 CA TYR A 14 3.985 -2.789 3.454 1.00 0.00 C ATOM 183 C TYR A 14 2.514 -2.558 3.766 1.00 0.00 C ATOM 184 O TYR A 14 1.726 -3.479 3.854 1.00 0.00 O ATOM 185 CB TYR A 14 4.778 -2.902 4.762 1.00 0.00 C ATOM 186 CG TYR A 14 5.320 -1.555 5.173 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.534 -0.687 5.941 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.616 -1.177 4.796 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.042 0.560 6.331 1.00 0.00 C ATOM 190 CE2 TYR A 14 7.125 0.068 5.186 1.00 0.00 C ATOM 191 CZ TYR A 14 6.338 0.937 5.953 1.00 0.00 C ATOM 192 OH TYR A 14 6.840 2.165 6.337 1.00 0.00 O ATOM 0 H TYR A 14 5.324 -1.197 2.959 1.00 0.00 H new ATOM 0 HA TYR A 14 4.129 -3.715 2.898 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.136 -3.297 5.549 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.599 -3.607 4.636 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.536 -0.978 6.233 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.223 -1.846 4.204 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.435 1.230 6.922 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.124 0.358 4.896 1.00 0.00 H new ATOM 0 HH TYR A 14 7.752 2.268 5.993 1.00 0.00 H new ATOM 202 N GLN A 15 2.140 -1.319 3.913 1.00 0.00 N ATOM 203 CA GLN A 15 0.718 -1.000 4.194 1.00 0.00 C ATOM 204 C GLN A 15 -0.101 -1.304 2.947 1.00 0.00 C ATOM 205 O GLN A 15 -1.143 -1.925 3.011 1.00 0.00 O ATOM 206 CB GLN A 15 0.572 0.478 4.566 1.00 0.00 C ATOM 207 CG GLN A 15 -0.887 0.771 4.920 1.00 0.00 C ATOM 208 CD GLN A 15 -1.255 0.045 6.215 1.00 0.00 C ATOM 209 OE1 GLN A 15 -0.717 0.340 7.264 1.00 0.00 O ATOM 210 NE2 GLN A 15 -2.157 -0.896 6.186 1.00 0.00 N ATOM 0 H GLN A 15 2.761 -0.512 3.850 1.00 0.00 H new ATOM 0 HA GLN A 15 0.363 -1.602 5.031 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.218 0.717 5.411 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.889 1.107 3.734 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.035 1.844 5.038 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.541 0.446 4.110 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.608 -1.143 5.305 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.412 -1.385 7.044 1.00 0.00 H new ATOM 219 N LEU A 16 0.376 -0.899 1.803 1.00 0.00 N ATOM 220 CA LEU A 16 -0.378 -1.206 0.559 1.00 0.00 C ATOM 221 C LEU A 16 -0.234 -2.696 0.288 1.00 0.00 C ATOM 222 O LEU A 16 -1.050 -3.302 -0.376 1.00 0.00 O ATOM 223 CB LEU A 16 0.127 -0.348 -0.630 1.00 0.00 C ATOM 224 CG LEU A 16 1.323 -0.985 -1.371 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.916 -2.282 -2.071 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.808 -0.018 -2.453 1.00 0.00 C ATOM 0 H LEU A 16 1.243 -0.376 1.677 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.432 -0.956 0.682 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.691 -0.197 -1.335 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.417 0.636 -0.263 1.00 0.00 H new ATOM 0 HG LEU A 16 2.100 -1.196 -0.636 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.780 -2.706 -2.583 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.547 -2.994 -1.332 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.130 -2.073 -2.797 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.653 -0.458 -2.982 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.999 0.175 -3.158 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.118 0.919 -1.991 1.00 0.00 H new ATOM 238 N GLU A 17 0.794 -3.297 0.818 1.00 0.00 N ATOM 239 CA GLU A 17 0.980 -4.755 0.610 1.00 0.00 C ATOM 240 C GLU A 17 -0.156 -5.482 1.313 1.00 0.00 C ATOM 241 O GLU A 17 -0.593 -6.536 0.896 1.00 0.00 O ATOM 242 CB GLU A 17 2.321 -5.201 1.193 1.00 0.00 C ATOM 243 CG GLU A 17 2.366 -6.730 1.254 1.00 0.00 C ATOM 244 CD GLU A 17 2.071 -7.194 2.681 1.00 0.00 C ATOM 245 OE1 GLU A 17 1.025 -6.831 3.197 1.00 0.00 O ATOM 246 OE2 GLU A 17 2.893 -7.905 3.236 1.00 0.00 O ATOM 0 H GLU A 17 1.510 -2.842 1.384 1.00 0.00 H new ATOM 0 HA GLU A 17 0.975 -4.985 -0.455 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.140 -4.826 0.579 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.454 -4.782 2.191 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.636 -7.153 0.565 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.346 -7.088 0.939 1.00 0.00 H new ATOM 253 N ASN A 18 -0.658 -4.909 2.367 1.00 0.00 N ATOM 254 CA ASN A 18 -1.791 -5.547 3.081 1.00 0.00 C ATOM 255 C ASN A 18 -3.012 -5.462 2.173 1.00 0.00 C ATOM 256 O ASN A 18 -3.950 -6.226 2.290 1.00 0.00 O ATOM 257 CB ASN A 18 -2.062 -4.811 4.394 1.00 0.00 C ATOM 258 CG ASN A 18 -1.822 -5.764 5.566 1.00 0.00 C ATOM 259 OD1 ASN A 18 -2.756 -6.204 6.208 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.600 -6.105 5.873 1.00 0.00 N ATOM 0 H ASN A 18 -0.333 -4.028 2.764 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.560 -6.586 3.316 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.410 -3.941 4.478 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.088 -4.443 4.413 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.428 -6.741 6.652 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.183 -5.736 5.334 1.00 0.00 H new ATOM 267 N TYR A 19 -2.989 -4.539 1.248 1.00 0.00 N ATOM 268 CA TYR A 19 -4.124 -4.399 0.303 1.00 0.00 C ATOM 269 C TYR A 19 -4.329 -5.736 -0.399 1.00 0.00 C ATOM 270 O TYR A 19 -5.393 -6.037 -0.901 1.00 0.00 O ATOM 271 CB TYR A 19 -3.789 -3.341 -0.752 1.00 0.00 C ATOM 272 CG TYR A 19 -3.550 -1.989 -0.108 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.686 -1.826 1.277 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.202 -0.890 -0.909 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.476 -0.569 1.862 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.995 0.368 -0.325 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.133 0.529 1.060 1.00 0.00 C ATOM 278 OH TYR A 19 -2.929 1.768 1.634 1.00 0.00 O ATOM 0 H TYR A 19 -2.227 -3.875 1.110 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.022 -4.102 0.845 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.902 -3.645 -1.308 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.606 -3.267 -1.470 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.953 -2.670 1.895 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.094 -1.013 -1.976 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.578 -0.447 2.930 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.729 1.213 -0.943 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.409 2.330 1.022 1.00 0.00 H new ATOM 288 N CYS A 20 -3.303 -6.537 -0.438 1.00 0.00 N ATOM 289 CA CYS A 20 -3.410 -7.859 -1.110 1.00 0.00 C ATOM 290 C CYS A 20 -4.171 -8.827 -0.204 1.00 0.00 C ATOM 291 O CYS A 20 -4.451 -8.531 0.941 1.00 0.00 O ATOM 292 CB CYS A 20 -2.012 -8.419 -1.393 1.00 0.00 C ATOM 293 SG CYS A 20 -0.864 -7.067 -1.771 1.00 0.00 S ATOM 0 H CYS A 20 -2.391 -6.331 -0.031 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.943 -7.739 -2.053 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.654 -8.979 -0.529 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.054 -9.116 -2.230 1.00 0.00 H new ATOM 298 N ASN A 21 -4.507 -9.983 -0.705 1.00 0.00 N ATOM 299 CA ASN A 21 -5.249 -10.966 0.133 1.00 0.00 C ATOM 300 C ASN A 21 -4.250 -11.848 0.884 1.00 0.00 C ATOM 301 O ASN A 21 -3.148 -12.015 0.389 1.00 0.00 O ATOM 302 CB ASN A 21 -6.126 -11.840 -0.764 1.00 0.00 C ATOM 303 CG ASN A 21 -7.185 -12.545 0.085 1.00 0.00 C ATOM 304 OD1 ASN A 21 -7.152 -12.476 1.297 1.00 0.00 O ATOM 305 ND2 ASN A 21 -8.130 -13.224 -0.504 1.00 0.00 N ATOM 306 OXT ASN A 21 -4.605 -12.340 1.942 1.00 0.00 O ATOM 0 H ASN A 21 -4.301 -10.289 -1.656 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.877 -10.435 0.849 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.606 -11.228 -1.528 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.513 -12.576 -1.284 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.841 -13.697 0.053 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.158 -13.282 -1.522 1.00 0.00 H new ATOM 314 N PHE B 1 6.080 1.275 -6.123 1.00 0.00 N ATOM 315 CA PHE B 1 5.469 2.102 -5.044 1.00 0.00 C ATOM 316 C PHE B 1 6.473 3.171 -4.596 1.00 0.00 C ATOM 317 O PHE B 1 7.293 2.942 -3.730 1.00 0.00 O ATOM 318 CB PHE B 1 5.101 1.201 -3.861 1.00 0.00 C ATOM 319 CG PHE B 1 6.297 0.364 -3.470 1.00 0.00 C ATOM 320 CD1 PHE B 1 6.598 -0.807 -4.178 1.00 0.00 C ATOM 321 CD2 PHE B 1 7.101 0.756 -2.392 1.00 0.00 C ATOM 322 CE1 PHE B 1 7.706 -1.583 -3.810 1.00 0.00 C ATOM 323 CE2 PHE B 1 8.207 -0.020 -2.023 1.00 0.00 C ATOM 324 CZ PHE B 1 8.510 -1.190 -2.733 1.00 0.00 C ATOM 0 H1 PHE B 1 5.328 0.832 -6.689 1.00 0.00 H new ATOM 0 H2 PHE B 1 6.664 1.880 -6.736 1.00 0.00 H new ATOM 0 H3 PHE B 1 6.675 0.535 -5.699 1.00 0.00 H new ATOM 0 HA PHE B 1 4.568 2.589 -5.416 1.00 0.00 H new ATOM 0 HB2 PHE B 1 4.777 1.808 -3.016 1.00 0.00 H new ATOM 0 HB3 PHE B 1 4.265 0.555 -4.129 1.00 0.00 H new ATOM 0 HD1 PHE B 1 5.977 -1.112 -5.007 1.00 0.00 H new ATOM 0 HD2 PHE B 1 6.868 1.657 -1.845 1.00 0.00 H new ATOM 0 HE1 PHE B 1 7.940 -2.484 -4.357 1.00 0.00 H new ATOM 0 HE2 PHE B 1 8.826 0.283 -1.192 1.00 0.00 H new ATOM 0 HZ PHE B 1 9.363 -1.788 -2.449 1.00 0.00 H new ATOM 336 N VAL B 2 6.416 4.338 -5.185 1.00 0.00 N ATOM 337 CA VAL B 2 7.369 5.422 -4.798 1.00 0.00 C ATOM 338 C VAL B 2 6.623 6.490 -3.986 1.00 0.00 C ATOM 339 O VAL B 2 5.463 6.333 -3.662 1.00 0.00 O ATOM 340 CB VAL B 2 7.975 6.040 -6.067 1.00 0.00 C ATOM 341 CG1 VAL B 2 7.023 7.083 -6.658 1.00 0.00 C ATOM 342 CG2 VAL B 2 9.308 6.710 -5.723 1.00 0.00 C ATOM 0 H VAL B 2 5.751 4.587 -5.917 1.00 0.00 H new ATOM 0 HA VAL B 2 8.172 5.012 -4.186 1.00 0.00 H new ATOM 0 HB VAL B 2 8.136 5.250 -6.800 1.00 0.00 H new ATOM 0 HG11 VAL B 2 7.466 7.512 -7.557 1.00 0.00 H new ATOM 0 HG12 VAL B 2 6.075 6.608 -6.912 1.00 0.00 H new ATOM 0 HG13 VAL B 2 6.849 7.872 -5.927 1.00 0.00 H new ATOM 0 HG21 VAL B 2 9.738 7.148 -6.624 1.00 0.00 H new ATOM 0 HG22 VAL B 2 9.142 7.492 -4.982 1.00 0.00 H new ATOM 0 HG23 VAL B 2 9.995 5.967 -5.318 1.00 0.00 H new ATOM 352 N ASN B 3 7.278 7.569 -3.649 1.00 0.00 N ATOM 353 CA ASN B 3 6.594 8.628 -2.854 1.00 0.00 C ATOM 354 C ASN B 3 6.039 9.714 -3.780 1.00 0.00 C ATOM 355 O ASN B 3 6.500 10.838 -3.779 1.00 0.00 O ATOM 356 CB ASN B 3 7.584 9.255 -1.871 1.00 0.00 C ATOM 357 CG ASN B 3 8.931 9.468 -2.566 1.00 0.00 C ATOM 358 OD1 ASN B 3 9.132 10.461 -3.236 1.00 0.00 O ATOM 359 ND2 ASN B 3 9.870 8.569 -2.432 1.00 0.00 N ATOM 0 H ASN B 3 8.251 7.762 -3.888 1.00 0.00 H new ATOM 0 HA ASN B 3 5.769 8.175 -2.304 1.00 0.00 H new ATOM 0 HB2 ASN B 3 7.197 10.206 -1.506 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.709 8.608 -1.003 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.772 8.701 -2.890 1.00 0.00 H new ATOM 0 HD22 ASN B 3 9.701 7.735 -1.869 1.00 0.00 H new ATOM 366 N GLN B 4 5.036 9.392 -4.553 1.00 0.00 N ATOM 367 CA GLN B 4 4.434 10.410 -5.460 1.00 0.00 C ATOM 368 C GLN B 4 2.964 10.051 -5.712 1.00 0.00 C ATOM 369 O GLN B 4 2.577 9.739 -6.821 1.00 0.00 O ATOM 370 CB GLN B 4 5.193 10.425 -6.789 1.00 0.00 C ATOM 371 CG GLN B 4 5.505 11.870 -7.185 1.00 0.00 C ATOM 372 CD GLN B 4 6.811 12.312 -6.519 1.00 0.00 C ATOM 373 OE1 GLN B 4 7.878 11.864 -6.891 1.00 0.00 O ATOM 374 NE2 GLN B 4 6.772 13.180 -5.546 1.00 0.00 N ATOM 0 H GLN B 4 4.608 8.467 -4.595 1.00 0.00 H new ATOM 0 HA GLN B 4 4.497 11.396 -4.999 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.117 9.854 -6.698 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.597 9.945 -7.565 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.592 11.951 -8.269 1.00 0.00 H new ATOM 0 HG3 GLN B 4 4.689 12.526 -6.881 1.00 0.00 H new ATOM 0 HE21 GLN B 4 5.877 13.556 -5.234 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.637 13.483 -5.098 1.00 0.00 H new ATOM 383 N HIS B 5 2.141 10.089 -4.692 1.00 0.00 N ATOM 384 CA HIS B 5 0.701 9.745 -4.877 1.00 0.00 C ATOM 385 C HIS B 5 0.583 8.347 -5.495 1.00 0.00 C ATOM 386 O HIS B 5 1.528 7.819 -6.046 1.00 0.00 O ATOM 387 CB HIS B 5 0.045 10.774 -5.800 1.00 0.00 C ATOM 388 CG HIS B 5 0.120 12.138 -5.167 1.00 0.00 C ATOM 389 ND1 HIS B 5 1.144 13.012 -5.463 1.00 0.00 N ATOM 390 CD2 HIS B 5 -0.699 12.759 -4.263 1.00 0.00 C ATOM 391 CE1 HIS B 5 0.924 14.123 -4.742 1.00 0.00 C ATOM 392 NE2 HIS B 5 -0.192 14.013 -3.992 1.00 0.00 N ATOM 0 H HIS B 5 2.407 10.344 -3.741 1.00 0.00 H new ATOM 0 HA HIS B 5 0.198 9.755 -3.910 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.547 10.782 -6.767 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -0.995 10.503 -5.983 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -1.595 12.337 -3.833 1.00 0.00 H new ATOM 0 HE1 HIS B 5 1.561 14.995 -4.760 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -0.580 14.711 -3.357 1.00 0.00 H new ATOM 400 N LEU B 6 -0.571 7.738 -5.407 1.00 0.00 N ATOM 401 CA LEU B 6 -0.742 6.374 -5.991 1.00 0.00 C ATOM 402 C LEU B 6 -2.166 6.219 -6.521 1.00 0.00 C ATOM 403 O LEU B 6 -2.394 5.934 -7.684 1.00 0.00 O ATOM 404 CB LEU B 6 -0.500 5.318 -4.909 1.00 0.00 C ATOM 405 CG LEU B 6 0.887 5.509 -4.305 1.00 0.00 C ATOM 406 CD1 LEU B 6 0.784 6.410 -3.077 1.00 0.00 C ATOM 407 CD2 LEU B 6 1.448 4.148 -3.893 1.00 0.00 C ATOM 0 H LEU B 6 -1.401 8.125 -4.957 1.00 0.00 H new ATOM 0 HA LEU B 6 -0.028 6.242 -6.804 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -1.260 5.399 -4.132 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.587 4.319 -5.336 1.00 0.00 H new ATOM 0 HG LEU B 6 1.548 5.970 -5.039 1.00 0.00 H new ATOM 0 HD11 LEU B 6 1.774 6.548 -2.643 1.00 0.00 H new ATOM 0 HD12 LEU B 6 0.377 7.378 -3.369 1.00 0.00 H new ATOM 0 HD13 LEU B 6 0.127 5.948 -2.341 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.440 4.279 -3.460 1.00 0.00 H new ATOM 0 HD22 LEU B 6 0.788 3.691 -3.156 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.516 3.503 -4.769 1.00 0.00 H new ATOM 419 N CYS B 7 -3.117 6.397 -5.661 1.00 0.00 N ATOM 420 CA CYS B 7 -4.542 6.268 -6.069 1.00 0.00 C ATOM 421 C CYS B 7 -4.840 4.820 -6.460 1.00 0.00 C ATOM 422 O CYS B 7 -4.158 3.901 -6.050 1.00 0.00 O ATOM 423 CB CYS B 7 -4.819 7.198 -7.250 1.00 0.00 C ATOM 424 SG CYS B 7 -4.428 8.900 -6.771 1.00 0.00 S ATOM 0 H CYS B 7 -2.971 6.630 -4.679 1.00 0.00 H new ATOM 0 HA CYS B 7 -5.186 6.547 -5.235 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -4.218 6.902 -8.110 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -5.864 7.123 -7.550 1.00 0.00 H new ATOM 429 N GLY B 8 -5.867 4.608 -7.236 1.00 0.00 N ATOM 430 CA GLY B 8 -6.227 3.221 -7.640 1.00 0.00 C ATOM 431 C GLY B 8 -5.110 2.593 -8.475 1.00 0.00 C ATOM 432 O GLY B 8 -4.295 1.846 -7.971 1.00 0.00 O ATOM 0 H GLY B 8 -6.474 5.338 -7.608 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -6.409 2.614 -6.753 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -7.154 3.233 -8.214 1.00 0.00 H new ATOM 436 N SER B 9 -5.086 2.873 -9.753 1.00 0.00 N ATOM 437 CA SER B 9 -4.048 2.278 -10.650 1.00 0.00 C ATOM 438 C SER B 9 -2.707 2.122 -9.927 1.00 0.00 C ATOM 439 O SER B 9 -2.238 1.017 -9.736 1.00 0.00 O ATOM 440 CB SER B 9 -3.853 3.168 -11.875 1.00 0.00 C ATOM 441 OG SER B 9 -3.493 2.361 -12.989 1.00 0.00 O ATOM 0 H SER B 9 -5.748 3.494 -10.218 1.00 0.00 H new ATOM 0 HA SER B 9 -4.395 1.290 -10.953 1.00 0.00 H new ATOM 0 HB2 SER B 9 -4.770 3.717 -12.090 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.077 3.908 -11.681 1.00 0.00 H new ATOM 0 HG SER B 9 -3.369 2.929 -13.778 1.00 0.00 H new ATOM 447 N ASP B 10 -2.074 3.203 -9.535 1.00 0.00 N ATOM 448 CA ASP B 10 -0.756 3.072 -8.845 1.00 0.00 C ATOM 449 C ASP B 10 -0.825 1.932 -7.847 1.00 0.00 C ATOM 450 O ASP B 10 -0.053 0.997 -7.901 1.00 0.00 O ATOM 451 CB ASP B 10 -0.412 4.365 -8.120 1.00 0.00 C ATOM 452 CG ASP B 10 1.103 4.453 -7.924 1.00 0.00 C ATOM 453 OD1 ASP B 10 1.720 3.413 -7.761 1.00 0.00 O ATOM 454 OD2 ASP B 10 1.620 5.557 -7.941 1.00 0.00 O ATOM 0 H ASP B 10 -2.410 4.158 -9.662 1.00 0.00 H new ATOM 0 HA ASP B 10 0.017 2.867 -9.586 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -0.765 5.221 -8.694 1.00 0.00 H new ATOM 0 HB3 ASP B 10 -0.917 4.398 -7.155 1.00 0.00 H new ATOM 459 N LEU B 11 -1.768 1.979 -6.958 1.00 0.00 N ATOM 460 CA LEU B 11 -1.910 0.867 -5.987 1.00 0.00 C ATOM 461 C LEU B 11 -1.863 -0.420 -6.793 1.00 0.00 C ATOM 462 O LEU B 11 -0.836 -1.053 -6.916 1.00 0.00 O ATOM 463 CB LEU B 11 -3.261 0.986 -5.269 1.00 0.00 C ATOM 464 CG LEU B 11 -3.086 1.666 -3.904 1.00 0.00 C ATOM 465 CD1 LEU B 11 -1.960 2.696 -3.965 1.00 0.00 C ATOM 466 CD2 LEU B 11 -4.387 2.378 -3.524 1.00 0.00 C ATOM 0 H LEU B 11 -2.445 2.736 -6.861 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.121 0.888 -5.236 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -3.956 1.560 -5.882 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.697 -0.004 -5.136 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.839 0.907 -3.162 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.847 3.170 -2.990 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.028 2.201 -4.237 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.200 3.453 -4.711 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.267 2.862 -2.555 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -4.625 3.129 -4.278 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -5.197 1.651 -3.468 1.00 0.00 H new ATOM 478 N VAL B 12 -2.983 -0.789 -7.345 1.00 0.00 N ATOM 479 CA VAL B 12 -3.068 -2.025 -8.189 1.00 0.00 C ATOM 480 C VAL B 12 -1.742 -2.223 -8.930 1.00 0.00 C ATOM 481 O VAL B 12 -1.292 -3.334 -9.133 1.00 0.00 O ATOM 482 CB VAL B 12 -4.249 -1.915 -9.202 1.00 0.00 C ATOM 483 CG1 VAL B 12 -4.924 -0.551 -9.099 1.00 0.00 C ATOM 484 CG2 VAL B 12 -3.765 -2.086 -10.646 1.00 0.00 C ATOM 0 H VAL B 12 -3.862 -0.281 -7.249 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.254 -2.886 -7.548 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.952 -2.709 -8.951 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.745 -0.496 -9.814 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.312 -0.412 -8.090 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.198 0.232 -9.319 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.613 -2.004 -11.326 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.036 -1.310 -10.880 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.301 -3.066 -10.761 1.00 0.00 H new ATOM 494 N GLU B 13 -1.101 -1.154 -9.314 1.00 0.00 N ATOM 495 CA GLU B 13 0.204 -1.299 -10.014 1.00 0.00 C ATOM 496 C GLU B 13 1.205 -1.832 -8.999 1.00 0.00 C ATOM 497 O GLU B 13 1.795 -2.877 -9.183 1.00 0.00 O ATOM 498 CB GLU B 13 0.669 0.052 -10.566 1.00 0.00 C ATOM 499 CG GLU B 13 -0.417 0.635 -11.472 1.00 0.00 C ATOM 500 CD GLU B 13 0.140 0.814 -12.885 1.00 0.00 C ATOM 501 OE1 GLU B 13 0.279 -0.182 -13.576 1.00 0.00 O ATOM 502 OE2 GLU B 13 0.419 1.944 -13.251 1.00 0.00 O ATOM 0 H GLU B 13 -1.421 -0.196 -9.175 1.00 0.00 H new ATOM 0 HA GLU B 13 0.112 -1.983 -10.858 1.00 0.00 H new ATOM 0 HB2 GLU B 13 0.880 0.738 -9.746 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.596 -0.072 -11.125 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -1.283 -0.027 -11.492 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.757 1.593 -11.080 1.00 0.00 H new ATOM 509 N ALA B 14 1.358 -1.150 -7.899 1.00 0.00 N ATOM 510 CA ALA B 14 2.270 -1.661 -6.850 1.00 0.00 C ATOM 511 C ALA B 14 1.691 -2.995 -6.396 1.00 0.00 C ATOM 512 O ALA B 14 2.352 -4.016 -6.398 1.00 0.00 O ATOM 513 CB ALA B 14 2.316 -0.680 -5.675 1.00 0.00 C ATOM 0 H ALA B 14 0.893 -0.268 -7.685 1.00 0.00 H new ATOM 0 HA ALA B 14 3.287 -1.777 -7.226 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.989 -1.063 -4.908 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.676 0.288 -6.023 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.316 -0.566 -5.257 1.00 0.00 H new ATOM 519 N LEU B 15 0.436 -2.984 -6.043 1.00 0.00 N ATOM 520 CA LEU B 15 -0.243 -4.246 -5.619 1.00 0.00 C ATOM 521 C LEU B 15 0.177 -5.371 -6.566 1.00 0.00 C ATOM 522 O LEU B 15 0.551 -6.449 -6.152 1.00 0.00 O ATOM 523 CB LEU B 15 -1.776 -4.118 -5.728 1.00 0.00 C ATOM 524 CG LEU B 15 -2.349 -2.873 -5.023 1.00 0.00 C ATOM 525 CD1 LEU B 15 -3.525 -3.289 -4.160 1.00 0.00 C ATOM 526 CD2 LEU B 15 -1.328 -2.165 -4.133 1.00 0.00 C ATOM 0 H LEU B 15 -0.154 -2.152 -6.029 1.00 0.00 H new ATOM 0 HA LEU B 15 0.038 -4.450 -4.586 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.055 -4.088 -6.781 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -2.237 -5.009 -5.302 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.647 -2.175 -5.805 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.936 -2.413 -3.658 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -4.294 -3.742 -4.786 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.192 -4.011 -3.415 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.793 -1.297 -3.665 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.981 -2.851 -3.360 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.481 -1.841 -4.738 1.00 0.00 H new ATOM 538 N TYR B 16 0.086 -5.121 -7.841 1.00 0.00 N ATOM 539 CA TYR B 16 0.441 -6.163 -8.847 1.00 0.00 C ATOM 540 C TYR B 16 1.906 -6.572 -8.702 1.00 0.00 C ATOM 541 O TYR B 16 2.302 -7.646 -9.111 1.00 0.00 O ATOM 542 CB TYR B 16 0.203 -5.611 -10.253 1.00 0.00 C ATOM 543 CG TYR B 16 -1.111 -6.134 -10.782 1.00 0.00 C ATOM 544 CD1 TYR B 16 -1.351 -7.514 -10.820 1.00 0.00 C ATOM 545 CD2 TYR B 16 -2.092 -5.240 -11.234 1.00 0.00 C ATOM 546 CE1 TYR B 16 -2.571 -8.001 -11.309 1.00 0.00 C ATOM 547 CE2 TYR B 16 -3.311 -5.727 -11.724 1.00 0.00 C ATOM 548 CZ TYR B 16 -3.551 -7.107 -11.762 1.00 0.00 C ATOM 549 OH TYR B 16 -4.754 -7.586 -12.244 1.00 0.00 O ATOM 0 H TYR B 16 -0.222 -4.232 -8.234 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.185 -7.040 -8.681 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.191 -4.521 -10.230 1.00 0.00 H new ATOM 0 HB3 TYR B 16 1.017 -5.907 -10.914 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -0.595 -8.203 -10.472 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -1.908 -4.176 -11.204 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -2.756 -9.065 -11.337 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -4.066 -5.038 -12.073 1.00 0.00 H new ATOM 0 HH TYR B 16 -5.320 -6.834 -12.516 1.00 0.00 H new ATOM 559 N LEU B 17 2.717 -5.732 -8.131 1.00 0.00 N ATOM 560 CA LEU B 17 4.156 -6.085 -7.972 1.00 0.00 C ATOM 561 C LEU B 17 4.418 -6.555 -6.547 1.00 0.00 C ATOM 562 O LEU B 17 5.342 -7.299 -6.285 1.00 0.00 O ATOM 563 CB LEU B 17 5.022 -4.859 -8.258 1.00 0.00 C ATOM 564 CG LEU B 17 4.729 -4.343 -9.664 1.00 0.00 C ATOM 565 CD1 LEU B 17 5.055 -2.851 -9.728 1.00 0.00 C ATOM 566 CD2 LEU B 17 5.597 -5.100 -10.670 1.00 0.00 C ATOM 0 H LEU B 17 2.450 -4.817 -7.767 1.00 0.00 H new ATOM 0 HA LEU B 17 4.404 -6.883 -8.672 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.820 -4.079 -7.524 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.077 -5.117 -8.167 1.00 0.00 H new ATOM 0 HG LEU B 17 3.677 -4.498 -9.904 1.00 0.00 H new ATOM 0 HD11 LEU B 17 4.848 -2.476 -10.730 1.00 0.00 H new ATOM 0 HD12 LEU B 17 4.441 -2.313 -9.005 1.00 0.00 H new ATOM 0 HD13 LEU B 17 6.109 -2.698 -9.494 1.00 0.00 H new ATOM 0 HD21 LEU B 17 5.391 -4.734 -11.676 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.649 -4.941 -10.435 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.370 -6.165 -10.617 1.00 0.00 H new ATOM 578 N VAL B 18 3.617 -6.121 -5.622 1.00 0.00 N ATOM 579 CA VAL B 18 3.831 -6.541 -4.210 1.00 0.00 C ATOM 580 C VAL B 18 3.076 -7.848 -3.944 1.00 0.00 C ATOM 581 O VAL B 18 3.484 -8.655 -3.133 1.00 0.00 O ATOM 582 CB VAL B 18 3.352 -5.434 -3.250 1.00 0.00 C ATOM 583 CG1 VAL B 18 2.127 -4.738 -3.821 1.00 0.00 C ATOM 584 CG2 VAL B 18 2.987 -6.031 -1.889 1.00 0.00 C ATOM 0 H VAL B 18 2.826 -5.496 -5.778 1.00 0.00 H new ATOM 0 HA VAL B 18 4.895 -6.707 -4.039 1.00 0.00 H new ATOM 0 HB VAL B 18 4.163 -4.715 -3.130 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.798 -3.958 -3.134 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.378 -4.292 -4.783 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.326 -5.464 -3.956 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.651 -5.237 -1.222 1.00 0.00 H new ATOM 0 HG22 VAL B 18 2.188 -6.762 -2.015 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.862 -6.519 -1.460 1.00 0.00 H new ATOM 594 N CYS B 19 1.984 -8.062 -4.619 1.00 0.00 N ATOM 595 CA CYS B 19 1.208 -9.320 -4.401 1.00 0.00 C ATOM 596 C CYS B 19 1.223 -10.151 -5.680 1.00 0.00 C ATOM 597 O CYS B 19 1.950 -11.115 -5.803 1.00 0.00 O ATOM 598 CB CYS B 19 -0.253 -9.013 -4.019 1.00 0.00 C ATOM 599 SG CYS B 19 -0.504 -7.236 -3.752 1.00 0.00 S ATOM 0 H CYS B 19 1.593 -7.424 -5.312 1.00 0.00 H new ATOM 0 HA CYS B 19 1.673 -9.871 -3.583 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -0.919 -9.362 -4.808 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -0.517 -9.560 -3.114 1.00 0.00 H new ATOM 604 N GLY B 20 0.420 -9.779 -6.631 1.00 0.00 N ATOM 605 CA GLY B 20 0.374 -10.539 -7.913 1.00 0.00 C ATOM 606 C GLY B 20 -1.037 -10.469 -8.500 1.00 0.00 C ATOM 607 O GLY B 20 -1.782 -9.545 -8.242 1.00 0.00 O ATOM 0 H GLY B 20 -0.210 -8.979 -6.579 1.00 0.00 H new ATOM 0 HA2 GLY B 20 1.094 -10.125 -8.619 1.00 0.00 H new ATOM 0 HA3 GLY B 20 0.657 -11.578 -7.742 1.00 0.00 H new ATOM 611 N GLU B 21 -1.412 -11.441 -9.288 1.00 0.00 N ATOM 612 CA GLU B 21 -2.776 -11.429 -9.890 1.00 0.00 C ATOM 613 C GLU B 21 -3.674 -12.410 -9.133 1.00 0.00 C ATOM 614 O GLU B 21 -3.288 -13.528 -8.858 1.00 0.00 O ATOM 615 CB GLU B 21 -2.693 -11.843 -11.362 1.00 0.00 C ATOM 616 CG GLU B 21 -1.877 -13.131 -11.486 1.00 0.00 C ATOM 617 CD GLU B 21 -2.363 -13.930 -12.696 1.00 0.00 C ATOM 618 OE1 GLU B 21 -3.559 -13.928 -12.939 1.00 0.00 O ATOM 619 OE2 GLU B 21 -1.533 -14.530 -13.359 1.00 0.00 O ATOM 0 H GLU B 21 -0.833 -12.242 -9.540 1.00 0.00 H new ATOM 0 HA GLU B 21 -3.194 -10.424 -9.821 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -3.694 -11.994 -11.765 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -2.230 -11.049 -11.948 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -0.819 -12.894 -11.595 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -1.979 -13.727 -10.579 1.00 0.00 H new ATOM 626 N ARG B 22 -4.868 -11.995 -8.798 1.00 0.00 N ATOM 627 CA ARG B 22 -5.803 -12.892 -8.058 1.00 0.00 C ATOM 628 C ARG B 22 -5.461 -12.868 -6.562 1.00 0.00 C ATOM 629 O ARG B 22 -6.176 -13.414 -5.745 1.00 0.00 O ATOM 630 CB ARG B 22 -5.702 -14.326 -8.628 1.00 0.00 C ATOM 631 CG ARG B 22 -4.994 -15.271 -7.644 1.00 0.00 C ATOM 632 CD ARG B 22 -4.952 -16.682 -8.228 1.00 0.00 C ATOM 633 NE ARG B 22 -4.693 -17.663 -7.135 1.00 0.00 N ATOM 634 CZ ARG B 22 -5.373 -17.595 -6.023 1.00 0.00 C ATOM 635 NH1 ARG B 22 -6.594 -17.132 -6.031 1.00 0.00 N ATOM 636 NH2 ARG B 22 -4.833 -17.990 -4.903 1.00 0.00 N ATOM 0 H ARG B 22 -5.237 -11.067 -9.007 1.00 0.00 H new ATOM 0 HA ARG B 22 -6.829 -12.544 -8.182 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -6.701 -14.705 -8.844 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -5.158 -14.307 -9.572 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -3.982 -14.917 -7.449 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -5.519 -15.277 -6.689 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -5.896 -16.912 -8.721 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -4.172 -16.751 -8.986 1.00 0.00 H new ATOM 0 HE ARG B 22 -3.985 -18.387 -7.256 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -7.017 -16.823 -6.906 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -7.125 -17.079 -5.162 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -3.879 -18.352 -4.896 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -5.364 -17.937 -4.034 1.00 0.00 H new ATOM 650 N GLY B 23 -4.371 -12.251 -6.198 1.00 0.00 N ATOM 651 CA GLY B 23 -3.988 -12.210 -4.759 1.00 0.00 C ATOM 652 C GLY B 23 -4.060 -10.774 -4.236 1.00 0.00 C ATOM 653 O GLY B 23 -3.375 -10.418 -3.297 1.00 0.00 O ATOM 0 H GLY B 23 -3.730 -11.775 -6.833 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -4.653 -12.850 -4.179 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.979 -12.601 -4.632 1.00 0.00 H new ATOM 657 N PHE B 24 -4.882 -9.946 -4.820 1.00 0.00 N ATOM 658 CA PHE B 24 -4.976 -8.544 -4.326 1.00 0.00 C ATOM 659 C PHE B 24 -6.271 -7.893 -4.828 1.00 0.00 C ATOM 660 O PHE B 24 -6.732 -8.158 -5.921 1.00 0.00 O ATOM 661 CB PHE B 24 -3.734 -7.758 -4.789 1.00 0.00 C ATOM 662 CG PHE B 24 -4.041 -6.898 -5.999 1.00 0.00 C ATOM 663 CD1 PHE B 24 -4.521 -5.595 -5.822 1.00 0.00 C ATOM 664 CD2 PHE B 24 -3.838 -7.400 -7.292 1.00 0.00 C ATOM 665 CE1 PHE B 24 -4.798 -4.791 -6.934 1.00 0.00 C ATOM 666 CE2 PHE B 24 -4.113 -6.595 -8.407 1.00 0.00 C ATOM 667 CZ PHE B 24 -4.594 -5.290 -8.227 1.00 0.00 C ATOM 0 H PHE B 24 -5.486 -10.176 -5.609 1.00 0.00 H new ATOM 0 HA PHE B 24 -5.004 -8.536 -3.236 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -3.376 -7.128 -3.975 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -2.931 -8.454 -5.030 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -4.678 -5.209 -4.826 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.470 -8.406 -7.429 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.169 -3.786 -6.795 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.954 -6.980 -9.404 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.807 -4.670 -9.085 1.00 0.00 H new ATOM 677 N PHE B 25 -6.858 -7.037 -4.031 1.00 0.00 N ATOM 678 CA PHE B 25 -8.120 -6.365 -4.454 1.00 0.00 C ATOM 679 C PHE B 25 -8.340 -5.118 -3.590 1.00 0.00 C ATOM 680 O PHE B 25 -9.427 -4.856 -3.116 1.00 0.00 O ATOM 681 CB PHE B 25 -9.296 -7.341 -4.298 1.00 0.00 C ATOM 682 CG PHE B 25 -9.778 -7.358 -2.864 1.00 0.00 C ATOM 683 CD1 PHE B 25 -8.938 -7.823 -1.843 1.00 0.00 C ATOM 684 CD2 PHE B 25 -11.065 -6.899 -2.557 1.00 0.00 C ATOM 685 CE1 PHE B 25 -9.388 -7.831 -0.515 1.00 0.00 C ATOM 686 CE2 PHE B 25 -11.515 -6.905 -1.231 1.00 0.00 C ATOM 687 CZ PHE B 25 -10.676 -7.370 -0.210 1.00 0.00 C ATOM 0 H PHE B 25 -6.517 -6.775 -3.106 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.051 -6.065 -5.500 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -10.111 -7.047 -4.959 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.988 -8.343 -4.597 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.945 -8.175 -2.079 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -11.711 -6.540 -3.344 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -8.743 -8.192 0.272 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -12.508 -6.551 -0.996 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.022 -7.373 0.813 1.00 0.00 H new ATOM 697 N TYR B 26 -7.307 -4.360 -3.375 1.00 0.00 N ATOM 698 CA TYR B 26 -7.433 -3.139 -2.530 1.00 0.00 C ATOM 699 C TYR B 26 -8.742 -2.409 -2.834 1.00 0.00 C ATOM 700 O TYR B 26 -9.261 -2.464 -3.930 1.00 0.00 O ATOM 701 CB TYR B 26 -6.241 -2.220 -2.794 1.00 0.00 C ATOM 702 CG TYR B 26 -6.447 -1.432 -4.064 1.00 0.00 C ATOM 703 CD1 TYR B 26 -6.579 -2.097 -5.290 1.00 0.00 C ATOM 704 CD2 TYR B 26 -6.497 -0.035 -4.015 1.00 0.00 C ATOM 705 CE1 TYR B 26 -6.762 -1.362 -6.466 1.00 0.00 C ATOM 706 CE2 TYR B 26 -6.681 0.700 -5.187 1.00 0.00 C ATOM 707 CZ TYR B 26 -6.815 0.039 -6.415 1.00 0.00 C ATOM 708 OH TYR B 26 -6.994 0.766 -7.575 1.00 0.00 O ATOM 0 H TYR B 26 -6.374 -4.532 -3.749 1.00 0.00 H new ATOM 0 HA TYR B 26 -7.443 -3.429 -1.479 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.108 -1.538 -1.954 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.329 -2.812 -2.871 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.540 -3.176 -5.327 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.393 0.476 -3.069 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.862 -1.873 -7.412 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -6.720 1.779 -5.147 1.00 0.00 H new ATOM 0 HH TYR B 26 -7.847 1.247 -7.532 1.00 0.00 H new ATOM 718 N THR B 27 -9.279 -1.730 -1.858 1.00 0.00 N ATOM 719 CA THR B 27 -10.558 -0.998 -2.071 1.00 0.00 C ATOM 720 C THR B 27 -10.284 0.503 -2.162 1.00 0.00 C ATOM 721 O THR B 27 -9.238 0.981 -1.774 1.00 0.00 O ATOM 722 CB THR B 27 -11.494 -1.271 -0.892 1.00 0.00 C ATOM 723 OG1 THR B 27 -12.519 -0.288 -0.867 1.00 0.00 O ATOM 724 CG2 THR B 27 -10.701 -1.220 0.415 1.00 0.00 C ATOM 0 H THR B 27 -8.886 -1.651 -0.920 1.00 0.00 H new ATOM 0 HA THR B 27 -11.021 -1.337 -2.998 1.00 0.00 H new ATOM 0 HB THR B 27 -11.941 -2.259 -1.003 1.00 0.00 H new ATOM 0 HG1 THR B 27 -13.121 -0.462 -0.113 1.00 0.00 H new ATOM 0 HG21 THR B 27 -11.369 -1.415 1.254 1.00 0.00 H new ATOM 0 HG22 THR B 27 -9.916 -1.976 0.394 1.00 0.00 H new ATOM 0 HG23 THR B 27 -10.252 -0.233 0.530 1.00 0.00 H new