USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 277 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 -65:sc= 0.749 USER MOD Set 1.2: A 15 GLN : amide:sc= 1.41 K(o=2.2,f=-3.8!) USER MOD Set 2.1: A 5 GLN : amide:sc= 0.0883 X(o=0.2,f=-0.086) USER MOD Set 2.2: A 19 TYR OH : rot 127:sc= 0.107 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 84:sc= 1.14 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.0221 X(o=0.022,f=0) USER MOD Single : B 3 ASN : amide:sc= -0.124 K(o=-0.12,f=-1.5) USER MOD Single : B 4 GLN : amide:sc= 0.068 X(o=0.068,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -0.0499 K(o=-0.05,f=-1.1) USER MOD Single : B 9 SER OG : rot 180:sc= 0.115 USER MOD Single : B 10 HIS : no HD1:sc= -0.294 X(o=-0.29,f=-0.15) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 19 CYS SG : rot 180:sc= -0.507 USER MOD ----------------------------------------------------------------- ATOM 9 N ILE A 2 1.767 -0.190 -2.365 1.00 25.00 N ATOM 10 CA ILE A 2 0.846 -0.672 -3.406 1.00 25.00 C ATOM 11 C ILE A 2 0.947 -2.179 -3.627 1.00 25.00 C ATOM 12 O ILE A 2 -0.056 -2.832 -3.872 1.00 25.00 O ATOM 13 CB ILE A 2 1.078 0.083 -4.765 1.00 25.00 C ATOM 14 CG1 ILE A 2 0.068 -0.402 -5.834 1.00 25.00 C ATOM 15 CG2 ILE A 2 2.551 -0.073 -5.264 1.00 25.00 C ATOM 16 CD1 ILE A 2 0.061 0.410 -7.073 1.00 25.00 C ATOM 0 HA ILE A 2 -0.160 -0.457 -3.045 1.00 25.00 H new ATOM 0 HB ILE A 2 0.908 1.146 -4.593 1.00 25.00 H new ATOM 0 HG12 ILE A 2 0.297 -1.436 -6.092 1.00 25.00 H new ATOM 0 HG13 ILE A 2 -0.933 -0.395 -5.402 1.00 25.00 H new ATOM 0 HG21 ILE A 2 2.675 0.462 -6.206 1.00 25.00 H new ATOM 0 HG22 ILE A 2 3.233 0.339 -4.520 1.00 25.00 H new ATOM 0 HG23 ILE A 2 2.774 -1.129 -5.415 1.00 25.00 H new ATOM 0 HD11 ILE A 2 -0.673 0.005 -7.770 1.00 25.00 H new ATOM 0 HD12 ILE A 2 -0.199 1.441 -6.831 1.00 25.00 H new ATOM 0 HD13 ILE A 2 1.050 0.383 -7.531 1.00 25.00 H new ATOM 28 N VAL A 3 2.132 -2.756 -3.502 1.00 25.00 N ATOM 29 CA VAL A 3 2.280 -4.189 -3.735 1.00 25.00 C ATOM 30 C VAL A 3 1.477 -4.997 -2.698 1.00 25.00 C ATOM 31 O VAL A 3 0.815 -5.961 -3.051 1.00 25.00 O ATOM 32 CB VAL A 3 3.791 -4.599 -3.783 1.00 25.00 C ATOM 33 CG1 VAL A 3 4.488 -4.409 -2.424 1.00 25.00 C ATOM 34 CG2 VAL A 3 3.963 -6.037 -4.272 1.00 25.00 C ATOM 0 H VAL A 3 2.991 -2.269 -3.246 1.00 25.00 H new ATOM 0 HA VAL A 3 1.863 -4.428 -4.713 1.00 25.00 H new ATOM 0 HB VAL A 3 4.271 -3.931 -4.497 1.00 25.00 H new ATOM 0 HG11 VAL A 3 5.533 -4.706 -2.507 1.00 25.00 H new ATOM 0 HG12 VAL A 3 4.431 -3.361 -2.129 1.00 25.00 H new ATOM 0 HG13 VAL A 3 3.994 -5.025 -1.672 1.00 25.00 H new ATOM 0 HG21 VAL A 3 5.023 -6.290 -4.294 1.00 25.00 H new ATOM 0 HG22 VAL A 3 3.442 -6.716 -3.597 1.00 25.00 H new ATOM 0 HG23 VAL A 3 3.547 -6.132 -5.275 1.00 25.00 H new ATOM 44 N GLU A 4 1.458 -4.549 -1.449 1.00 25.00 N ATOM 45 CA GLU A 4 0.738 -5.254 -0.388 1.00 25.00 C ATOM 46 C GLU A 4 -0.769 -5.059 -0.517 1.00 25.00 C ATOM 47 O GLU A 4 -1.557 -5.913 -0.118 1.00 25.00 O ATOM 48 CB GLU A 4 1.212 -4.764 0.978 1.00 25.00 C ATOM 49 CG GLU A 4 2.682 -5.087 1.256 1.00 25.00 C ATOM 50 CD GLU A 4 3.125 -4.627 2.614 1.00 25.00 C ATOM 51 OE1 GLU A 4 2.455 -3.965 3.343 1.00 25.00 O ATOM 52 OE2 GLU A 4 4.320 -4.983 2.919 1.00 25.00 O ATOM 0 H GLU A 4 1.933 -3.700 -1.142 1.00 25.00 H new ATOM 0 HA GLU A 4 0.950 -6.319 -0.485 1.00 25.00 H new ATOM 0 HB2 GLU A 4 1.065 -3.686 1.041 1.00 25.00 H new ATOM 0 HB3 GLU A 4 0.594 -5.216 1.754 1.00 25.00 H new ATOM 0 HG2 GLU A 4 2.836 -6.163 1.172 1.00 25.00 H new ATOM 0 HG3 GLU A 4 3.304 -4.616 0.495 1.00 25.00 H new ATOM 60 N GLN A 5 -1.175 -3.941 -1.089 1.00 25.00 N ATOM 61 CA GLN A 5 -2.595 -3.655 -1.275 1.00 25.00 C ATOM 62 C GLN A 5 -3.166 -4.289 -2.535 1.00 25.00 C ATOM 63 O GLN A 5 -4.296 -4.718 -2.532 1.00 25.00 O ATOM 64 CB GLN A 5 -2.830 -2.149 -1.335 1.00 25.00 C ATOM 65 CG GLN A 5 -2.586 -1.451 -0.004 1.00 25.00 C ATOM 66 CD GLN A 5 -3.777 -0.615 0.445 1.00 25.00 C ATOM 67 OE1 GLN A 5 -4.410 0.079 -0.346 1.00 25.00 O ATOM 68 NE2 GLN A 5 -4.090 -0.690 1.712 1.00 25.00 N ATOM 0 H GLN A 5 -0.548 -3.214 -1.434 1.00 25.00 H new ATOM 0 HA GLN A 5 -3.109 -4.089 -0.417 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -2.175 -1.715 -2.091 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -3.855 -1.960 -1.655 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -2.363 -2.198 0.758 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -1.708 -0.810 -0.089 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -3.541 -1.277 2.339 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -4.884 -0.161 2.073 1.00 25.00 H new ATOM 77 N CYS A 6 -2.394 -4.309 -3.607 1.00 25.00 N ATOM 78 CA CYS A 6 -2.878 -4.794 -4.896 1.00 25.00 C ATOM 79 C CYS A 6 -2.376 -6.170 -5.290 1.00 25.00 C ATOM 80 O CYS A 6 -3.134 -6.969 -5.825 1.00 25.00 O ATOM 81 CB CYS A 6 -2.482 -3.813 -5.993 1.00 25.00 C ATOM 82 SG CYS A 6 -3.305 -2.202 -5.853 1.00 25.00 S ATOM 0 H CYS A 6 -1.424 -3.994 -3.614 1.00 25.00 H new ATOM 0 HA CYS A 6 -3.959 -4.875 -4.783 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.403 -3.665 -5.965 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -2.718 -4.250 -6.963 1.00 25.00 H new ATOM 87 N CYS A 7 -1.104 -6.461 -5.072 1.00 25.00 N ATOM 88 CA CYS A 7 -0.616 -7.793 -5.435 1.00 25.00 C ATOM 89 C CYS A 7 -1.085 -8.783 -4.372 1.00 25.00 C ATOM 90 O CYS A 7 -1.775 -9.751 -4.665 1.00 25.00 O ATOM 91 CB CYS A 7 0.911 -7.803 -5.590 1.00 25.00 C ATOM 92 SG CYS A 7 1.547 -9.282 -6.448 1.00 25.00 S ATOM 0 H CYS A 7 -0.413 -5.830 -4.665 1.00 25.00 H new ATOM 0 HA CYS A 7 -1.023 -8.085 -6.403 1.00 25.00 H new ATOM 0 HB2 CYS A 7 1.218 -6.914 -6.140 1.00 25.00 H new ATOM 0 HB3 CYS A 7 1.369 -7.741 -4.603 1.00 25.00 H new ATOM 97 N THR A 8 -0.726 -8.508 -3.126 1.00 25.00 N ATOM 98 CA THR A 8 -1.078 -9.375 -2.005 1.00 25.00 C ATOM 99 C THR A 8 -2.579 -9.358 -1.694 1.00 25.00 C ATOM 100 O THR A 8 -3.188 -10.407 -1.476 1.00 25.00 O ATOM 101 CB THR A 8 -0.289 -8.943 -0.756 1.00 25.00 C ATOM 102 OG1 THR A 8 1.103 -8.856 -1.091 1.00 25.00 O ATOM 103 CG2 THR A 8 -0.444 -9.924 0.395 1.00 25.00 C ATOM 0 H THR A 8 -0.186 -7.684 -2.862 1.00 25.00 H new ATOM 0 HA THR A 8 -0.818 -10.395 -2.289 1.00 25.00 H new ATOM 0 HB THR A 8 -0.685 -7.980 -0.435 1.00 25.00 H new ATOM 0 HG1 THR A 8 1.613 -8.580 -0.301 1.00 25.00 H new ATOM 0 HG21 THR A 8 0.132 -9.574 1.252 1.00 25.00 H new ATOM 0 HG22 THR A 8 -1.496 -9.998 0.671 1.00 25.00 H new ATOM 0 HG23 THR A 8 -0.079 -10.904 0.089 1.00 25.00 H new ATOM 111 N SER A 9 -3.182 -8.181 -1.693 1.00 25.00 N ATOM 112 CA SER A 9 -4.602 -8.044 -1.348 1.00 25.00 C ATOM 113 C SER A 9 -5.415 -7.528 -2.535 1.00 25.00 C ATOM 114 O SER A 9 -4.904 -7.424 -3.637 1.00 25.00 O ATOM 115 CB SER A 9 -4.744 -7.081 -0.166 1.00 25.00 C ATOM 116 OG SER A 9 -3.754 -7.336 0.819 1.00 25.00 O ATOM 0 H SER A 9 -2.718 -7.303 -1.926 1.00 25.00 H new ATOM 0 HA SER A 9 -4.988 -9.027 -1.078 1.00 25.00 H new ATOM 0 HB2 SER A 9 -4.656 -6.053 -0.517 1.00 25.00 H new ATOM 0 HB3 SER A 9 -5.736 -7.184 0.275 1.00 25.00 H new ATOM 0 HG SER A 9 -2.925 -6.872 0.577 1.00 25.00 H new ATOM 122 N ILE A 10 -6.684 -7.232 -2.306 1.00 25.00 N ATOM 123 CA ILE A 10 -7.555 -6.680 -3.345 1.00 25.00 C ATOM 124 C ILE A 10 -7.509 -5.164 -3.214 1.00 25.00 C ATOM 125 O ILE A 10 -7.672 -4.641 -2.113 1.00 25.00 O ATOM 126 CB ILE A 10 -9.038 -7.144 -3.156 1.00 25.00 C ATOM 127 CG1 ILE A 10 -9.167 -8.675 -3.281 1.00 25.00 C ATOM 128 CG2 ILE A 10 -9.976 -6.437 -4.168 1.00 25.00 C ATOM 129 CD1 ILE A 10 -8.894 -9.234 -4.681 1.00 25.00 C ATOM 0 H ILE A 10 -7.142 -7.364 -1.404 1.00 25.00 H new ATOM 0 HA ILE A 10 -7.212 -7.023 -4.321 1.00 25.00 H new ATOM 0 HB ILE A 10 -9.343 -6.860 -2.149 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -8.476 -9.142 -2.579 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -10.173 -8.966 -2.980 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -11.000 -6.778 -4.014 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -9.926 -5.358 -4.018 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -9.662 -6.677 -5.184 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -9.009 -10.318 -4.669 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -9.601 -8.802 -5.389 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -7.878 -8.980 -4.982 1.00 25.00 H new ATOM 141 N CYS A 11 -7.342 -4.462 -4.328 1.00 25.00 N ATOM 142 CA CYS A 11 -7.386 -3.005 -4.327 1.00 25.00 C ATOM 143 C CYS A 11 -8.277 -2.507 -5.457 1.00 25.00 C ATOM 144 O CYS A 11 -8.579 -3.237 -6.408 1.00 25.00 O ATOM 145 CB CYS A 11 -5.981 -2.424 -4.466 1.00 25.00 C ATOM 146 SG CYS A 11 -5.260 -2.675 -6.113 1.00 25.00 S ATOM 0 H CYS A 11 -7.175 -4.878 -5.244 1.00 25.00 H new ATOM 0 HA CYS A 11 -7.803 -2.672 -3.376 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -6.014 -1.356 -4.250 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -5.331 -2.880 -3.719 1.00 25.00 H new ATOM 151 N SER A 12 -8.720 -1.271 -5.321 1.00 25.00 N ATOM 152 CA SER A 12 -9.641 -0.646 -6.261 1.00 25.00 C ATOM 153 C SER A 12 -8.979 0.541 -6.951 1.00 25.00 C ATOM 154 O SER A 12 -7.950 1.051 -6.492 1.00 25.00 O ATOM 155 CB SER A 12 -10.858 -0.137 -5.484 1.00 25.00 C ATOM 156 OG SER A 12 -10.452 0.845 -4.544 1.00 25.00 O ATOM 0 H SER A 12 -8.449 -0.664 -4.548 1.00 25.00 H new ATOM 0 HA SER A 12 -9.933 -1.379 -7.013 1.00 25.00 H new ATOM 0 HB2 SER A 12 -11.590 0.286 -6.172 1.00 25.00 H new ATOM 0 HB3 SER A 12 -11.346 -0.966 -4.970 1.00 25.00 H new ATOM 0 HG SER A 12 -9.875 0.432 -3.868 1.00 25.00 H new ATOM 162 N LEU A 13 -9.608 1.025 -8.013 1.00 25.00 N ATOM 163 CA LEU A 13 -9.117 2.188 -8.750 1.00 25.00 C ATOM 164 C LEU A 13 -9.029 3.429 -7.851 1.00 25.00 C ATOM 165 O LEU A 13 -8.181 4.291 -8.053 1.00 25.00 O ATOM 166 CB LEU A 13 -10.034 2.482 -9.955 1.00 25.00 C ATOM 167 CG LEU A 13 -11.507 2.857 -9.713 1.00 25.00 C ATOM 168 CD1 LEU A 13 -11.937 3.888 -10.740 1.00 25.00 C ATOM 169 CD2 LEU A 13 -12.434 1.636 -9.786 1.00 25.00 C ATOM 0 H LEU A 13 -10.469 0.627 -8.389 1.00 25.00 H new ATOM 0 HA LEU A 13 -8.113 1.954 -9.105 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -9.579 3.295 -10.521 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -10.022 1.601 -10.597 1.00 25.00 H new ATOM 0 HG LEU A 13 -11.587 3.268 -8.706 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -12.980 4.156 -10.572 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -11.314 4.777 -10.646 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -11.826 3.472 -11.741 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -13.463 1.949 -9.609 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -12.358 1.180 -10.773 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -12.140 0.910 -9.028 1.00 25.00 H new ATOM 181 N TYR A 14 -9.874 3.479 -6.834 1.00 25.00 N ATOM 182 CA TYR A 14 -9.872 4.587 -5.889 1.00 25.00 C ATOM 183 C TYR A 14 -8.553 4.634 -5.133 1.00 25.00 C ATOM 184 O TYR A 14 -7.943 5.686 -4.980 1.00 25.00 O ATOM 185 CB TYR A 14 -11.022 4.416 -4.895 1.00 25.00 C ATOM 186 CG TYR A 14 -11.175 5.597 -3.975 1.00 25.00 C ATOM 187 CD1 TYR A 14 -11.897 6.738 -4.391 1.00 25.00 C ATOM 188 CD2 TYR A 14 -10.601 5.593 -2.687 1.00 25.00 C ATOM 189 CE1 TYR A 14 -12.032 7.864 -3.538 1.00 25.00 C ATOM 190 CE2 TYR A 14 -10.737 6.727 -1.828 1.00 25.00 C ATOM 191 CZ TYR A 14 -11.447 7.852 -2.267 1.00 25.00 C ATOM 192 OH TYR A 14 -11.569 8.945 -1.450 1.00 25.00 O ATOM 0 H TYR A 14 -10.573 2.762 -6.640 1.00 25.00 H new ATOM 0 HA TYR A 14 -9.998 5.519 -6.440 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -11.952 4.265 -5.444 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -10.853 3.518 -4.301 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -12.352 6.753 -5.370 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -10.054 4.726 -2.347 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -12.586 8.730 -3.870 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -10.294 6.717 -0.843 1.00 25.00 H new ATOM 0 HH TYR A 14 -11.107 8.774 -0.603 1.00 25.00 H new ATOM 202 N GLN A 15 -8.088 3.481 -4.688 1.00 25.00 N ATOM 203 CA GLN A 15 -6.827 3.412 -3.966 1.00 25.00 C ATOM 204 C GLN A 15 -5.680 3.640 -4.938 1.00 25.00 C ATOM 205 O GLN A 15 -4.729 4.335 -4.611 1.00 25.00 O ATOM 206 CB GLN A 15 -6.707 2.067 -3.264 1.00 25.00 C ATOM 207 CG GLN A 15 -7.714 1.940 -2.123 1.00 25.00 C ATOM 208 CD GLN A 15 -8.071 0.516 -1.821 1.00 25.00 C ATOM 209 OE1 GLN A 15 -8.531 -0.219 -2.687 1.00 25.00 O ATOM 210 NE2 GLN A 15 -7.906 0.126 -0.594 1.00 25.00 N ATOM 0 H GLN A 15 -8.559 2.585 -4.812 1.00 25.00 H new ATOM 0 HA GLN A 15 -6.789 4.189 -3.203 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -6.868 1.264 -3.984 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -5.696 1.948 -2.874 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -7.302 2.405 -1.227 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -8.619 2.490 -2.380 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -7.520 0.768 0.098 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -8.163 -0.823 -0.322 1.00 25.00 H new ATOM 219 N LEU A 16 -5.808 3.128 -6.158 1.00 25.00 N ATOM 220 CA LEU A 16 -4.771 3.350 -7.173 1.00 25.00 C ATOM 221 C LEU A 16 -4.539 4.833 -7.415 1.00 25.00 C ATOM 222 O LEU A 16 -3.403 5.255 -7.518 1.00 25.00 O ATOM 223 CB LEU A 16 -5.112 2.675 -8.498 1.00 25.00 C ATOM 224 CG LEU A 16 -4.416 1.334 -8.732 1.00 25.00 C ATOM 225 CD1 LEU A 16 -4.929 0.275 -7.797 1.00 25.00 C ATOM 226 CD2 LEU A 16 -4.631 0.886 -10.157 1.00 25.00 C ATOM 0 H LEU A 16 -6.601 2.567 -6.469 1.00 25.00 H new ATOM 0 HA LEU A 16 -3.859 2.902 -6.779 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -6.190 2.522 -8.545 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -4.850 3.351 -9.312 1.00 25.00 H new ATOM 0 HG LEU A 16 -3.352 1.475 -8.540 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -4.412 -0.664 -7.992 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -4.749 0.581 -6.767 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -5.999 0.139 -7.953 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -4.132 -0.070 -10.317 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -5.699 0.775 -10.346 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -4.217 1.629 -10.838 1.00 25.00 H new ATOM 238 N GLU A 17 -5.603 5.628 -7.432 1.00 25.00 N ATOM 239 CA GLU A 17 -5.451 7.079 -7.583 1.00 25.00 C ATOM 240 C GLU A 17 -4.600 7.711 -6.475 1.00 25.00 C ATOM 241 O GLU A 17 -3.905 8.696 -6.704 1.00 25.00 O ATOM 242 CB GLU A 17 -6.815 7.772 -7.625 1.00 25.00 C ATOM 243 CG GLU A 17 -7.483 7.727 -8.988 1.00 25.00 C ATOM 244 CD GLU A 17 -8.030 9.063 -9.404 1.00 25.00 C ATOM 245 OE1 GLU A 17 -7.379 9.912 -9.955 1.00 25.00 O ATOM 246 OE2 GLU A 17 -9.275 9.230 -9.085 1.00 25.00 O ATOM 0 H GLU A 17 -6.566 5.304 -7.345 1.00 25.00 H new ATOM 0 HA GLU A 17 -4.930 7.226 -8.529 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -7.473 7.304 -6.893 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -6.693 8.813 -7.325 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -6.763 7.385 -9.731 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -8.292 6.997 -8.969 1.00 25.00 H new ATOM 254 N ASN A 18 -4.614 7.144 -5.278 1.00 25.00 N ATOM 255 CA ASN A 18 -3.834 7.721 -4.181 1.00 25.00 C ATOM 256 C ASN A 18 -2.349 7.461 -4.413 1.00 25.00 C ATOM 257 O ASN A 18 -1.503 8.164 -3.881 1.00 25.00 O ATOM 258 CB ASN A 18 -4.288 7.162 -2.825 1.00 25.00 C ATOM 259 CG ASN A 18 -5.573 7.780 -2.348 1.00 25.00 C ATOM 260 OD1 ASN A 18 -5.564 8.812 -1.713 1.00 25.00 O ATOM 261 ND2 ASN A 18 -6.680 7.171 -2.668 1.00 25.00 N ATOM 0 H ASN A 18 -5.142 6.305 -5.039 1.00 25.00 H new ATOM 0 HA ASN A 18 -4.002 8.798 -4.160 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -4.416 6.082 -2.905 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -3.508 7.337 -2.084 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -7.578 7.562 -2.383 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -6.648 6.304 -3.204 1.00 25.00 H new ATOM 268 N TYR A 19 -2.029 6.498 -5.266 1.00 25.00 N ATOM 269 CA TYR A 19 -0.640 6.211 -5.604 1.00 25.00 C ATOM 270 C TYR A 19 -0.175 7.125 -6.732 1.00 25.00 C ATOM 271 O TYR A 19 0.995 7.133 -7.091 1.00 25.00 O ATOM 272 CB TYR A 19 -0.480 4.734 -5.992 1.00 25.00 C ATOM 273 CG TYR A 19 -0.908 3.784 -4.890 1.00 25.00 C ATOM 274 CD1 TYR A 19 -0.445 3.953 -3.565 1.00 25.00 C ATOM 275 CD2 TYR A 19 -1.786 2.719 -5.161 1.00 25.00 C ATOM 276 CE1 TYR A 19 -0.869 3.078 -2.532 1.00 25.00 C ATOM 277 CE2 TYR A 19 -2.220 1.844 -4.124 1.00 25.00 C ATOM 278 CZ TYR A 19 -1.755 2.046 -2.820 1.00 25.00 C ATOM 279 OH TYR A 19 -2.161 1.233 -1.803 1.00 25.00 O ATOM 0 H TYR A 19 -2.710 5.902 -5.737 1.00 25.00 H new ATOM 0 HA TYR A 19 -0.016 6.401 -4.731 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -1.069 4.533 -6.887 1.00 25.00 H new ATOM 0 HB3 TYR A 19 0.562 4.541 -6.246 1.00 25.00 H new ATOM 0 HD1 TYR A 19 0.239 4.757 -3.337 1.00 25.00 H new ATOM 0 HD2 TYR A 19 -2.136 2.562 -6.170 1.00 25.00 H new ATOM 0 HE1 TYR A 19 -0.504 3.213 -1.524 1.00 25.00 H new ATOM 0 HE2 TYR A 19 -2.900 1.034 -4.342 1.00 25.00 H new ATOM 0 HH TYR A 19 -3.140 1.202 -1.780 1.00 25.00 H new ATOM 337 N VAL B 2 -12.248 -3.293 -12.737 1.00 25.00 N ATOM 338 CA VAL B 2 -12.824 -4.055 -11.627 1.00 25.00 C ATOM 339 C VAL B 2 -11.715 -4.291 -10.602 1.00 25.00 C ATOM 340 O VAL B 2 -10.532 -4.406 -10.963 1.00 25.00 O ATOM 341 CB VAL B 2 -13.472 -5.401 -12.113 1.00 25.00 C ATOM 342 CG1 VAL B 2 -12.410 -6.383 -12.619 1.00 25.00 C ATOM 343 CG2 VAL B 2 -14.311 -6.043 -11.002 1.00 25.00 C ATOM 0 HA VAL B 2 -13.637 -3.490 -11.170 1.00 25.00 H new ATOM 0 HB VAL B 2 -14.133 -5.161 -12.946 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -12.893 -7.303 -12.947 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -11.871 -5.937 -13.455 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -11.710 -6.608 -11.815 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -14.747 -6.973 -11.367 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -13.676 -6.253 -10.142 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -15.107 -5.360 -10.707 1.00 25.00 H new ATOM 353 N ASN B 3 -12.088 -4.317 -9.333 1.00 25.00 N ATOM 354 CA ASN B 3 -11.131 -4.546 -8.252 1.00 25.00 C ATOM 355 C ASN B 3 -10.739 -6.021 -8.293 1.00 25.00 C ATOM 356 O ASN B 3 -11.578 -6.888 -8.529 1.00 25.00 O ATOM 357 CB ASN B 3 -11.736 -4.151 -6.889 1.00 25.00 C ATOM 358 CG ASN B 3 -12.921 -5.008 -6.504 1.00 25.00 C ATOM 359 OD1 ASN B 3 -12.775 -6.031 -5.869 1.00 25.00 O ATOM 360 ND2 ASN B 3 -14.103 -4.572 -6.860 1.00 25.00 N ATOM 0 H ASN B 3 -13.050 -4.182 -9.021 1.00 25.00 H new ATOM 0 HA ASN B 3 -10.245 -3.925 -8.383 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -10.969 -4.232 -6.119 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -12.045 -3.106 -6.923 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -14.939 -5.097 -6.603 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -14.188 -3.707 -7.394 1.00 25.00 H new ATOM 367 N GLN B 4 -9.445 -6.282 -8.166 1.00 25.00 N ATOM 368 CA GLN B 4 -8.881 -7.624 -8.304 1.00 25.00 C ATOM 369 C GLN B 4 -7.447 -7.554 -7.801 1.00 25.00 C ATOM 370 O GLN B 4 -6.959 -6.468 -7.477 1.00 25.00 O ATOM 371 CB GLN B 4 -8.876 -8.058 -9.784 1.00 25.00 C ATOM 372 CG GLN B 4 -8.057 -7.139 -10.700 1.00 25.00 C ATOM 373 CD GLN B 4 -8.249 -7.425 -12.168 1.00 25.00 C ATOM 374 OE1 GLN B 4 -7.711 -8.383 -12.701 1.00 25.00 O ATOM 375 NE2 GLN B 4 -8.990 -6.582 -12.834 1.00 25.00 N ATOM 0 H GLN B 4 -8.749 -5.565 -7.963 1.00 25.00 H new ATOM 0 HA GLN B 4 -9.473 -8.345 -7.739 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -8.479 -9.071 -9.854 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -9.904 -8.092 -10.146 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -8.331 -6.103 -10.501 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -7.000 -7.242 -10.453 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -9.423 -5.793 -12.353 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -9.136 -6.712 -13.835 1.00 25.00 H new ATOM 384 N HIS B 5 -6.753 -8.684 -7.798 1.00 25.00 N ATOM 385 CA HIS B 5 -5.328 -8.684 -7.502 1.00 25.00 C ATOM 386 C HIS B 5 -4.605 -8.215 -8.754 1.00 25.00 C ATOM 387 O HIS B 5 -4.903 -8.670 -9.855 1.00 25.00 O ATOM 388 CB HIS B 5 -4.838 -10.080 -7.116 1.00 25.00 C ATOM 389 CG HIS B 5 -5.339 -10.543 -5.785 1.00 25.00 C ATOM 390 ND1 HIS B 5 -4.760 -10.156 -4.579 1.00 25.00 N ATOM 391 CD2 HIS B 5 -6.382 -11.340 -5.427 1.00 25.00 C ATOM 392 CE1 HIS B 5 -5.446 -10.691 -3.581 1.00 25.00 C ATOM 393 NE2 HIS B 5 -6.414 -11.422 -4.069 1.00 25.00 N ATOM 0 H HIS B 5 -7.149 -9.603 -7.995 1.00 25.00 H new ATOM 0 HA HIS B 5 -5.128 -8.025 -6.657 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -5.152 -10.791 -7.880 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -3.748 -10.084 -7.106 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -3.940 -9.557 -4.481 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -7.068 -11.825 -6.105 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -5.239 -10.547 -2.531 1.00 25.00 H new ATOM 402 N LEU B 6 -3.665 -7.305 -8.584 1.00 25.00 N ATOM 403 CA LEU B 6 -2.904 -6.744 -9.696 1.00 25.00 C ATOM 404 C LEU B 6 -1.453 -6.714 -9.296 1.00 25.00 C ATOM 405 O LEU B 6 -1.126 -6.358 -8.177 1.00 25.00 O ATOM 406 CB LEU B 6 -3.374 -5.324 -10.001 1.00 25.00 C ATOM 407 CG LEU B 6 -4.740 -5.237 -10.676 1.00 25.00 C ATOM 408 CD1 LEU B 6 -5.332 -3.854 -10.463 1.00 25.00 C ATOM 409 CD2 LEU B 6 -4.644 -5.558 -12.176 1.00 25.00 C ATOM 0 H LEU B 6 -3.403 -6.930 -7.672 1.00 25.00 H new ATOM 0 HA LEU B 6 -3.049 -7.354 -10.588 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -3.407 -4.759 -9.070 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -2.636 -4.841 -10.641 1.00 25.00 H new ATOM 0 HG LEU B 6 -5.395 -5.980 -10.222 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -6.307 -3.797 -10.947 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -5.445 -3.667 -9.395 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -4.669 -3.104 -10.894 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -5.634 -5.487 -12.627 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -3.974 -4.846 -12.658 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -4.256 -6.568 -12.308 1.00 25.00 H new ATOM 421 N CYS B 7 -0.580 -7.092 -10.213 1.00 25.00 N ATOM 422 CA CYS B 7 0.847 -7.150 -9.919 1.00 25.00 C ATOM 423 C CYS B 7 1.650 -6.865 -11.185 1.00 25.00 C ATOM 424 O CYS B 7 1.103 -6.941 -12.286 1.00 25.00 O ATOM 425 CB CYS B 7 1.186 -8.539 -9.361 1.00 25.00 C ATOM 426 SG CYS B 7 2.490 -8.533 -8.088 1.00 25.00 S ATOM 0 H CYS B 7 -0.829 -7.363 -11.164 1.00 25.00 H new ATOM 0 HA CYS B 7 1.105 -6.395 -9.176 1.00 25.00 H new ATOM 0 HB2 CYS B 7 0.283 -8.979 -8.938 1.00 25.00 H new ATOM 0 HB3 CYS B 7 1.499 -9.182 -10.183 1.00 25.00 H new ATOM 431 N GLY B 8 2.929 -6.533 -11.021 1.00 25.00 N ATOM 432 CA GLY B 8 3.813 -6.290 -12.156 1.00 25.00 C ATOM 433 C GLY B 8 3.278 -5.342 -13.218 1.00 25.00 C ATOM 434 O GLY B 8 2.630 -4.330 -12.922 1.00 25.00 O ATOM 0 H GLY B 8 3.376 -6.426 -10.110 1.00 25.00 H new ATOM 0 HA2 GLY B 8 4.755 -5.891 -11.780 1.00 25.00 H new ATOM 0 HA3 GLY B 8 4.038 -7.246 -12.629 1.00 25.00 H new ATOM 438 N SER B 9 3.516 -5.699 -14.472 1.00 25.00 N ATOM 439 CA SER B 9 3.056 -4.906 -15.605 1.00 25.00 C ATOM 440 C SER B 9 1.539 -4.754 -15.618 1.00 25.00 C ATOM 441 O SER B 9 1.032 -3.751 -16.086 1.00 25.00 O ATOM 442 CB SER B 9 3.516 -5.577 -16.894 1.00 25.00 C ATOM 443 OG SER B 9 4.708 -6.303 -16.645 1.00 25.00 O ATOM 0 H SER B 9 4.030 -6.541 -14.733 1.00 25.00 H new ATOM 0 HA SER B 9 3.483 -3.907 -15.518 1.00 25.00 H new ATOM 0 HB2 SER B 9 2.740 -6.246 -17.266 1.00 25.00 H new ATOM 0 HB3 SER B 9 3.688 -4.827 -17.666 1.00 25.00 H new ATOM 0 HG SER B 9 5.005 -6.737 -17.472 1.00 25.00 H new ATOM 449 N HIS B 10 0.813 -5.720 -15.067 1.00 25.00 N ATOM 450 CA HIS B 10 -0.638 -5.607 -14.970 1.00 25.00 C ATOM 451 C HIS B 10 -1.026 -4.521 -13.962 1.00 25.00 C ATOM 452 O HIS B 10 -1.975 -3.776 -14.185 1.00 25.00 O ATOM 453 CB HIS B 10 -1.277 -6.937 -14.599 1.00 25.00 C ATOM 454 CG HIS B 10 -2.635 -7.105 -15.194 1.00 25.00 C ATOM 455 ND1 HIS B 10 -3.464 -8.209 -14.973 1.00 25.00 N ATOM 456 CD2 HIS B 10 -3.338 -6.310 -16.038 1.00 25.00 C ATOM 457 CE1 HIS B 10 -4.585 -8.040 -15.668 1.00 25.00 C ATOM 458 NE2 HIS B 10 -4.526 -6.907 -16.313 1.00 25.00 N ATOM 0 H HIS B 10 1.200 -6.582 -14.684 1.00 25.00 H new ATOM 0 HA HIS B 10 -1.016 -5.322 -15.952 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -0.634 -7.751 -14.934 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -1.348 -7.012 -13.514 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -3.007 -5.358 -16.427 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -5.414 -8.732 -15.695 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -5.252 -6.532 -16.923 1.00 25.00 H new ATOM 467 N LEU B 11 -0.261 -4.398 -12.885 1.00 25.00 N ATOM 468 CA LEU B 11 -0.463 -3.302 -11.928 1.00 25.00 C ATOM 469 C LEU B 11 -0.212 -1.982 -12.643 1.00 25.00 C ATOM 470 O LEU B 11 -1.012 -1.057 -12.527 1.00 25.00 O ATOM 471 CB LEU B 11 0.485 -3.399 -10.731 1.00 25.00 C ATOM 472 CG LEU B 11 -0.199 -3.315 -9.364 1.00 25.00 C ATOM 473 CD1 LEU B 11 0.864 -3.366 -8.267 1.00 25.00 C ATOM 474 CD2 LEU B 11 -1.053 -2.061 -9.229 1.00 25.00 C ATOM 0 H LEU B 11 0.500 -5.034 -12.648 1.00 25.00 H new ATOM 0 HA LEU B 11 -1.484 -3.366 -11.553 1.00 25.00 H new ATOM 0 HB2 LEU B 11 1.030 -4.341 -10.792 1.00 25.00 H new ATOM 0 HB3 LEU B 11 1.222 -2.599 -10.803 1.00 25.00 H new ATOM 0 HG LEU B 11 -0.873 -4.166 -9.264 1.00 25.00 H new ATOM 0 HD11 LEU B 11 0.383 -3.307 -7.291 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.419 -4.301 -8.341 1.00 25.00 H new ATOM 0 HD13 LEU B 11 1.549 -2.527 -8.385 1.00 25.00 H new ATOM 0 HD21 LEU B 11 -1.519 -2.043 -8.244 1.00 25.00 H new ATOM 0 HD22 LEU B 11 -0.425 -1.178 -9.350 1.00 25.00 H new ATOM 0 HD23 LEU B 11 -1.827 -2.063 -9.997 1.00 25.00 H new ATOM 486 N VAL B 12 0.883 -1.904 -13.390 1.00 25.00 N ATOM 487 CA VAL B 12 1.218 -0.663 -14.103 1.00 25.00 C ATOM 488 C VAL B 12 0.147 -0.332 -15.155 1.00 25.00 C ATOM 489 O VAL B 12 -0.237 0.814 -15.301 1.00 25.00 O ATOM 490 CB VAL B 12 2.621 -0.744 -14.786 1.00 25.00 C ATOM 491 CG1 VAL B 12 3.001 0.602 -15.443 1.00 25.00 C ATOM 492 CG2 VAL B 12 3.695 -1.108 -13.750 1.00 25.00 C ATOM 0 H VAL B 12 1.548 -2.667 -13.521 1.00 25.00 H new ATOM 0 HA VAL B 12 1.249 0.133 -13.359 1.00 25.00 H new ATOM 0 HB VAL B 12 2.568 -1.514 -15.556 1.00 25.00 H new ATOM 0 HG11 VAL B 12 3.982 0.515 -15.910 1.00 25.00 H new ATOM 0 HG12 VAL B 12 2.260 0.859 -16.200 1.00 25.00 H new ATOM 0 HG13 VAL B 12 3.029 1.383 -14.683 1.00 25.00 H new ATOM 0 HG21 VAL B 12 4.668 -1.161 -14.238 1.00 25.00 H new ATOM 0 HG22 VAL B 12 3.721 -0.347 -12.970 1.00 25.00 H new ATOM 0 HG23 VAL B 12 3.459 -2.075 -13.305 1.00 25.00 H new ATOM 502 N GLU B 13 -0.380 -1.342 -15.837 1.00 25.00 N ATOM 503 CA GLU B 13 -1.450 -1.146 -16.818 1.00 25.00 C ATOM 504 C GLU B 13 -2.708 -0.596 -16.163 1.00 25.00 C ATOM 505 O GLU B 13 -3.331 0.312 -16.678 1.00 25.00 O ATOM 506 CB GLU B 13 -1.804 -2.475 -17.476 1.00 25.00 C ATOM 507 CG GLU B 13 -0.961 -2.799 -18.692 1.00 25.00 C ATOM 508 CD GLU B 13 -1.071 -4.239 -19.096 1.00 25.00 C ATOM 509 OE1 GLU B 13 -1.675 -5.070 -18.459 1.00 25.00 O ATOM 510 OE2 GLU B 13 -0.438 -4.511 -20.188 1.00 25.00 O ATOM 0 H GLU B 13 -0.084 -2.312 -15.730 1.00 25.00 H new ATOM 0 HA GLU B 13 -1.086 -0.433 -17.558 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -1.690 -3.274 -16.743 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -2.854 -2.457 -17.768 1.00 25.00 H new ATOM 0 HG2 GLU B 13 -1.270 -2.166 -19.524 1.00 25.00 H new ATOM 0 HG3 GLU B 13 0.082 -2.562 -18.481 1.00 25.00 H new ATOM 518 N ALA B 14 -3.080 -1.138 -15.018 1.00 25.00 N ATOM 519 CA ALA B 14 -4.256 -0.658 -14.303 1.00 25.00 C ATOM 520 C ALA B 14 -4.034 0.780 -13.871 1.00 25.00 C ATOM 521 O ALA B 14 -4.912 1.621 -14.036 1.00 25.00 O ATOM 522 CB ALA B 14 -4.533 -1.534 -13.114 1.00 25.00 C ATOM 0 H ALA B 14 -2.590 -1.908 -14.562 1.00 25.00 H new ATOM 0 HA ALA B 14 -5.123 -0.698 -14.963 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -5.414 -1.166 -12.588 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -4.711 -2.556 -13.449 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -3.675 -1.517 -12.442 1.00 25.00 H new ATOM 528 N LEU B 15 -2.835 1.073 -13.385 1.00 25.00 N ATOM 529 CA LEU B 15 -2.472 2.427 -13.001 1.00 25.00 C ATOM 530 C LEU B 15 -2.518 3.358 -14.207 1.00 25.00 C ATOM 531 O LEU B 15 -2.955 4.490 -14.088 1.00 25.00 O ATOM 532 CB LEU B 15 -1.085 2.453 -12.355 1.00 25.00 C ATOM 533 CG LEU B 15 -1.058 2.685 -10.833 1.00 25.00 C ATOM 534 CD1 LEU B 15 0.374 2.580 -10.340 1.00 25.00 C ATOM 535 CD2 LEU B 15 -1.615 4.059 -10.453 1.00 25.00 C ATOM 0 H LEU B 15 -2.095 0.385 -13.248 1.00 25.00 H new ATOM 0 HA LEU B 15 -3.198 2.779 -12.268 1.00 25.00 H new ATOM 0 HB2 LEU B 15 -0.588 1.506 -12.568 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.497 3.236 -12.833 1.00 25.00 H new ATOM 0 HG LEU B 15 -1.687 1.926 -10.368 1.00 25.00 H new ATOM 0 HD11 LEU B 15 0.401 2.743 -9.263 1.00 25.00 H new ATOM 0 HD12 LEU B 15 0.765 1.588 -10.567 1.00 25.00 H new ATOM 0 HD13 LEU B 15 0.986 3.333 -10.836 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -1.577 4.180 -9.370 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -1.017 4.838 -10.927 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -2.648 4.139 -10.791 1.00 25.00 H new ATOM 547 N TYR B 16 -2.127 2.885 -15.374 1.00 25.00 N ATOM 548 CA TYR B 16 -2.219 3.702 -16.578 1.00 25.00 C ATOM 549 C TYR B 16 -3.680 3.989 -16.922 1.00 25.00 C ATOM 550 O TYR B 16 -4.021 5.106 -17.281 1.00 25.00 O ATOM 551 CB TYR B 16 -1.552 3.010 -17.768 1.00 25.00 C ATOM 552 CG TYR B 16 -1.897 3.681 -19.073 1.00 25.00 C ATOM 553 CD1 TYR B 16 -1.247 4.868 -19.479 1.00 25.00 C ATOM 554 CD2 TYR B 16 -2.910 3.158 -19.905 1.00 25.00 C ATOM 555 CE1 TYR B 16 -1.608 5.522 -20.686 1.00 25.00 C ATOM 556 CE2 TYR B 16 -3.272 3.807 -21.113 1.00 25.00 C ATOM 557 CZ TYR B 16 -2.622 4.986 -21.492 1.00 25.00 C ATOM 558 OH TYR B 16 -2.988 5.617 -22.647 1.00 25.00 O ATOM 0 H TYR B 16 -1.746 1.950 -15.519 1.00 25.00 H new ATOM 0 HA TYR B 16 -1.700 4.639 -16.377 1.00 25.00 H new ATOM 0 HB2 TYR B 16 -0.471 3.015 -17.632 1.00 25.00 H new ATOM 0 HB3 TYR B 16 -1.864 1.966 -17.803 1.00 25.00 H new ATOM 0 HD1 TYR B 16 -0.464 5.284 -18.862 1.00 25.00 H new ATOM 0 HD2 TYR B 16 -3.418 2.249 -19.617 1.00 25.00 H new ATOM 0 HE1 TYR B 16 -1.103 6.430 -20.982 1.00 25.00 H new ATOM 0 HE2 TYR B 16 -4.048 3.392 -21.739 1.00 25.00 H new ATOM 0 HH TYR B 16 -3.704 5.110 -23.084 1.00 25.00 H new ATOM 568 N LEU B 17 -4.540 2.994 -16.808 1.00 25.00 N ATOM 569 CA LEU B 17 -5.930 3.178 -17.195 1.00 25.00 C ATOM 570 C LEU B 17 -6.623 4.159 -16.269 1.00 25.00 C ATOM 571 O LEU B 17 -7.403 4.983 -16.717 1.00 25.00 O ATOM 572 CB LEU B 17 -6.653 1.824 -17.216 1.00 25.00 C ATOM 573 CG LEU B 17 -6.155 0.882 -18.331 1.00 25.00 C ATOM 574 CD1 LEU B 17 -6.559 -0.557 -18.034 1.00 25.00 C ATOM 575 CD2 LEU B 17 -6.688 1.301 -19.701 1.00 25.00 C ATOM 0 H LEU B 17 -4.309 2.065 -16.457 1.00 25.00 H new ATOM 0 HA LEU B 17 -5.962 3.599 -18.200 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -6.521 1.335 -16.251 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -7.722 1.993 -17.344 1.00 25.00 H new ATOM 0 HG LEU B 17 -5.067 0.951 -18.356 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -6.199 -1.208 -18.831 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -6.122 -0.869 -17.086 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -7.645 -0.625 -17.973 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -6.316 0.614 -20.462 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -7.778 1.276 -19.691 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -6.351 2.312 -19.929 1.00 25.00 H new ATOM 587 N VAL B 18 -6.318 4.102 -14.984 1.00 25.00 N ATOM 588 CA VAL B 18 -6.944 5.018 -14.032 1.00 25.00 C ATOM 589 C VAL B 18 -6.261 6.399 -13.935 1.00 25.00 C ATOM 590 O VAL B 18 -6.919 7.405 -13.698 1.00 25.00 O ATOM 591 CB VAL B 18 -7.058 4.352 -12.622 1.00 25.00 C ATOM 592 CG1 VAL B 18 -5.709 4.059 -12.021 1.00 25.00 C ATOM 593 CG2 VAL B 18 -7.869 5.209 -11.667 1.00 25.00 C ATOM 0 H VAL B 18 -5.653 3.445 -14.576 1.00 25.00 H new ATOM 0 HA VAL B 18 -7.942 5.216 -14.424 1.00 25.00 H new ATOM 0 HB VAL B 18 -7.575 3.405 -12.773 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -5.839 3.597 -11.042 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -5.160 3.379 -12.673 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -5.150 4.988 -11.912 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -7.928 4.716 -10.697 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -7.388 6.180 -11.552 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -8.874 5.347 -12.066 1.00 25.00 H new ATOM 603 N CYS B 19 -4.945 6.449 -14.096 1.00 25.00 N ATOM 604 CA CYS B 19 -4.179 7.674 -13.865 1.00 25.00 C ATOM 605 C CYS B 19 -3.299 8.124 -15.023 1.00 25.00 C ATOM 606 O CYS B 19 -3.026 9.308 -15.163 1.00 25.00 O ATOM 607 CB CYS B 19 -3.262 7.451 -12.680 1.00 25.00 C ATOM 608 SG CYS B 19 -4.039 7.740 -11.074 1.00 25.00 S ATOM 0 H CYS B 19 -4.380 5.652 -14.388 1.00 25.00 H new ATOM 0 HA CYS B 19 -4.925 8.453 -13.711 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -2.889 6.427 -12.711 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -2.397 8.108 -12.776 1.00 25.00 H new ATOM 0 HG CYS B 19 -3.175 7.521 -10.128 1.00 25.00 H new ATOM 613 N GLY B 20 -2.851 7.214 -15.867 1.00 25.00 N ATOM 614 CA GLY B 20 -2.042 7.616 -17.009 1.00 25.00 C ATOM 615 C GLY B 20 -2.913 8.347 -18.010 1.00 25.00 C ATOM 616 O GLY B 20 -2.468 9.265 -18.682 1.00 25.00 O ATOM 0 H GLY B 20 -3.026 6.212 -15.790 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -1.226 8.260 -16.682 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -1.590 6.740 -17.475 1.00 25.00 H new