USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=11 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 Set 1.1: A 5 GLN : amide:sc= 1.06 K(o=1.7,f=-6!) USER MOD Set 1.2: A 12 SER OG : rot 180:sc= 0.0734 USER MOD Set 1.3: A 15 GLN :FLIP amide:sc= 1.19 F(o=-1.2,f=1.7) USER MOD Set 1.4: A 19 TYR OH : rot 180:sc= -0.65 USER MOD Single : A 8 THR OG1 : rot 138:sc= -1.31! USER MOD Single : A 9 SER OG : rot -67:sc= 0.00357! USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.187 X(o=-0.19,f=-0.061) USER MOD Single : A 21 ASN : amide:sc= -0.348 K(o=-0.35,f=-2.5!) USER MOD Single : B 1 PHE N :NH3+ -161:sc= 1.36 (180deg=1.05) USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=-0.0026) USER MOD Single : B 4 GLN : amide:sc= -0.417 X(o=-0.42,f=-0.077) USER MOD Single : B 5 HIS : no HD1:sc= -7.86! C(o=-7.9!,f=-7.7!) 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 -90:sc= -5.32! USER MOD Single : B 27 THR OG1 : rot 180:sc= -1.71! USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -7.385 4.732 2.820 1.00 0.00 N ATOM 11 CA ILE A 2 -6.865 4.067 1.594 1.00 0.00 C ATOM 12 C ILE A 2 -6.475 5.128 0.564 1.00 0.00 C ATOM 13 O ILE A 2 -5.367 5.627 0.558 1.00 0.00 O ATOM 14 CB ILE A 2 -7.945 3.152 1.012 1.00 0.00 C ATOM 15 CG1 ILE A 2 -8.293 2.064 2.032 1.00 0.00 C ATOM 16 CG2 ILE A 2 -7.423 2.505 -0.271 1.00 0.00 C ATOM 17 CD1 ILE A 2 -7.015 1.361 2.492 1.00 0.00 C ATOM 0 HA ILE A 2 -5.987 3.472 1.846 1.00 0.00 H new ATOM 0 HB ILE A 2 -8.838 3.735 0.787 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -8.805 2.504 2.887 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -8.977 1.341 1.588 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -8.190 1.853 -0.688 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -7.174 3.281 -0.995 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.532 1.919 -0.046 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -7.266 0.587 3.218 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -6.521 0.906 1.634 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -6.346 2.088 2.953 1.00 0.00 H new ATOM 29 N VAL A 3 -7.379 5.480 -0.303 1.00 0.00 N ATOM 30 CA VAL A 3 -7.079 6.509 -1.331 1.00 0.00 C ATOM 31 C VAL A 3 -6.637 7.786 -0.628 1.00 0.00 C ATOM 32 O VAL A 3 -5.626 8.379 -0.946 1.00 0.00 O ATOM 33 CB VAL A 3 -8.353 6.743 -2.166 1.00 0.00 C ATOM 34 CG1 VAL A 3 -8.619 8.237 -2.398 1.00 0.00 C ATOM 35 CG2 VAL A 3 -8.191 6.045 -3.517 1.00 0.00 C ATOM 0 H VAL A 3 -8.322 5.094 -0.343 1.00 0.00 H new ATOM 0 HA VAL A 3 -6.277 6.186 -1.995 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.201 6.335 -1.616 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -9.526 8.357 -2.991 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.744 8.738 -1.438 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.776 8.678 -2.931 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -9.087 6.203 -4.118 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.327 6.457 -4.038 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -8.044 4.977 -3.359 1.00 0.00 H new ATOM 45 N GLU A 4 -7.391 8.200 0.335 1.00 0.00 N ATOM 46 CA GLU A 4 -7.033 9.437 1.083 1.00 0.00 C ATOM 47 C GLU A 4 -5.650 9.274 1.716 1.00 0.00 C ATOM 48 O GLU A 4 -5.057 10.226 2.182 1.00 0.00 O ATOM 49 CB GLU A 4 -8.075 9.689 2.174 1.00 0.00 C ATOM 50 CG GLU A 4 -7.917 11.112 2.715 1.00 0.00 C ATOM 51 CD GLU A 4 -7.416 11.058 4.159 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.208 10.734 5.028 1.00 0.00 O ATOM 53 OE2 GLU A 4 -6.249 11.343 4.370 1.00 0.00 O ATOM 0 H GLU A 4 -8.246 7.738 0.644 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.014 10.284 0.398 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.079 9.551 1.771 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.953 8.967 2.981 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.215 11.671 2.096 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.871 11.637 2.670 1.00 0.00 H new ATOM 60 N GLN A 5 -5.127 8.078 1.739 1.00 0.00 N ATOM 61 CA GLN A 5 -3.785 7.867 2.344 1.00 0.00 C ATOM 62 C GLN A 5 -2.737 7.675 1.247 1.00 0.00 C ATOM 63 O GLN A 5 -1.694 8.296 1.259 1.00 0.00 O ATOM 64 CB GLN A 5 -3.820 6.627 3.240 1.00 0.00 C ATOM 65 CG GLN A 5 -3.933 7.057 4.705 1.00 0.00 C ATOM 66 CD GLN A 5 -3.641 5.860 5.612 1.00 0.00 C ATOM 67 OE1 GLN A 5 -3.610 4.732 5.160 1.00 0.00 O ATOM 68 NE2 GLN A 5 -3.422 6.058 6.883 1.00 0.00 N ATOM 0 H GLN A 5 -5.572 7.240 1.365 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.521 8.742 2.938 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.665 5.994 2.970 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.918 6.034 3.093 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.231 7.864 4.913 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.932 7.444 4.906 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.448 7.004 7.264 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.225 5.267 7.496 1.00 0.00 H new ATOM 77 N CYS A 6 -3.002 6.809 0.308 1.00 0.00 N ATOM 78 CA CYS A 6 -2.007 6.555 -0.783 1.00 0.00 C ATOM 79 C CYS A 6 -2.331 7.386 -2.030 1.00 0.00 C ATOM 80 O CYS A 6 -1.445 7.771 -2.765 1.00 0.00 O ATOM 81 CB CYS A 6 -2.013 5.064 -1.138 1.00 0.00 C ATOM 82 SG CYS A 6 -1.879 4.076 0.378 1.00 0.00 S ATOM 0 H CYS A 6 -3.862 6.265 0.245 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.019 6.848 -0.427 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.930 4.810 -1.669 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.183 4.836 -1.807 1.00 0.00 H new ATOM 87 N CYS A 7 -3.574 7.668 -2.287 1.00 0.00 N ATOM 88 CA CYS A 7 -3.903 8.478 -3.498 1.00 0.00 C ATOM 89 C CYS A 7 -3.509 9.936 -3.256 1.00 0.00 C ATOM 90 O CYS A 7 -2.904 10.575 -4.093 1.00 0.00 O ATOM 91 CB CYS A 7 -5.402 8.412 -3.775 1.00 0.00 C ATOM 92 SG CYS A 7 -5.800 9.363 -5.268 1.00 0.00 S ATOM 0 H CYS A 7 -4.372 7.379 -1.721 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.356 8.079 -4.352 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.711 7.375 -3.902 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.955 8.808 -2.923 1.00 0.00 H new ATOM 97 N THR A 8 -3.863 10.466 -2.120 1.00 0.00 N ATOM 98 CA THR A 8 -3.527 11.887 -1.821 1.00 0.00 C ATOM 99 C THR A 8 -2.013 12.058 -1.693 1.00 0.00 C ATOM 100 O THR A 8 -1.497 13.152 -1.804 1.00 0.00 O ATOM 101 CB THR A 8 -4.190 12.301 -0.509 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.847 11.178 0.061 1.00 0.00 O ATOM 103 CG2 THR A 8 -5.206 13.413 -0.776 1.00 0.00 C ATOM 0 H THR A 8 -4.371 9.977 -1.384 1.00 0.00 H new ATOM 0 HA THR A 8 -3.890 12.513 -2.636 1.00 0.00 H new ATOM 0 HB THR A 8 -3.432 12.667 0.183 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.690 11.163 1.028 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.678 13.707 0.161 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.698 14.273 -1.212 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.967 13.052 -1.468 1.00 0.00 H new ATOM 111 N SER A 9 -1.295 10.997 -1.452 1.00 0.00 N ATOM 112 CA SER A 9 0.188 11.130 -1.313 1.00 0.00 C ATOM 113 C SER A 9 0.867 9.755 -1.362 1.00 0.00 C ATOM 114 O SER A 9 0.460 8.876 -2.091 1.00 0.00 O ATOM 115 CB SER A 9 0.504 11.816 0.017 1.00 0.00 C ATOM 116 OG SER A 9 -0.622 12.579 0.429 1.00 0.00 O ATOM 0 H SER A 9 -1.663 10.052 -1.346 1.00 0.00 H new ATOM 0 HA SER A 9 0.569 11.727 -2.142 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.751 11.072 0.774 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.376 12.461 -0.091 1.00 0.00 H new ATOM 0 HG SER A 9 -0.759 13.323 -0.194 1.00 0.00 H new ATOM 122 N ILE A 10 1.920 9.574 -0.608 1.00 0.00 N ATOM 123 CA ILE A 10 2.648 8.271 -0.626 1.00 0.00 C ATOM 124 C ILE A 10 1.909 7.240 0.226 1.00 0.00 C ATOM 125 O ILE A 10 1.286 6.337 -0.287 1.00 0.00 O ATOM 126 CB ILE A 10 4.069 8.458 -0.071 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.523 9.911 -0.251 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.029 7.545 -0.826 1.00 0.00 C ATOM 129 CD1 ILE A 10 4.218 10.372 -1.678 1.00 0.00 C ATOM 0 H ILE A 10 2.308 10.276 0.022 1.00 0.00 H new ATOM 0 HA ILE A 10 2.700 7.917 -1.656 1.00 0.00 H new ATOM 0 HB ILE A 10 4.068 8.210 0.990 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.012 10.553 0.466 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.591 9.996 -0.051 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.038 7.675 -0.435 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.721 6.507 -0.698 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.015 7.799 -1.886 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.542 11.405 -1.804 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.749 9.737 -2.387 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.146 10.303 -1.861 1.00 0.00 H new ATOM 141 N CYS A 11 1.989 7.372 1.519 1.00 0.00 N ATOM 142 CA CYS A 11 1.313 6.411 2.445 1.00 0.00 C ATOM 143 C CYS A 11 2.228 5.209 2.696 1.00 0.00 C ATOM 144 O CYS A 11 3.348 5.158 2.229 1.00 0.00 O ATOM 145 CB CYS A 11 -0.055 5.983 1.870 1.00 0.00 C ATOM 146 SG CYS A 11 0.015 4.371 1.029 1.00 0.00 S ATOM 0 H CYS A 11 2.503 8.119 1.986 1.00 0.00 H new ATOM 0 HA CYS A 11 1.124 6.897 3.402 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.786 5.936 2.677 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.403 6.741 1.168 1.00 0.00 H new ATOM 151 N SER A 12 1.768 4.254 3.453 1.00 0.00 N ATOM 152 CA SER A 12 2.616 3.071 3.763 1.00 0.00 C ATOM 153 C SER A 12 2.581 2.058 2.622 1.00 0.00 C ATOM 154 O SER A 12 1.537 1.572 2.235 1.00 0.00 O ATOM 155 CB SER A 12 2.105 2.410 5.042 1.00 0.00 C ATOM 156 OG SER A 12 1.011 3.163 5.551 1.00 0.00 O ATOM 0 H SER A 12 0.838 4.242 3.872 1.00 0.00 H new ATOM 0 HA SER A 12 3.645 3.406 3.895 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.793 1.386 4.837 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.903 2.358 5.783 1.00 0.00 H new ATOM 0 HG SER A 12 0.678 2.742 6.371 1.00 0.00 H new ATOM 162 N LEU A 13 3.727 1.710 2.101 1.00 0.00 N ATOM 163 CA LEU A 13 3.768 0.698 1.015 1.00 0.00 C ATOM 164 C LEU A 13 3.502 -0.662 1.652 1.00 0.00 C ATOM 165 O LEU A 13 2.991 -1.569 1.026 1.00 0.00 O ATOM 166 CB LEU A 13 5.148 0.704 0.347 1.00 0.00 C ATOM 167 CG LEU A 13 5.205 -0.366 -0.750 1.00 0.00 C ATOM 168 CD1 LEU A 13 5.394 -1.744 -0.113 1.00 0.00 C ATOM 169 CD2 LEU A 13 3.902 -0.352 -1.557 1.00 0.00 C ATOM 0 H LEU A 13 4.633 2.084 2.382 1.00 0.00 H new ATOM 0 HA LEU A 13 3.021 0.919 0.252 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.350 1.686 -0.081 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.922 0.515 1.091 1.00 0.00 H new ATOM 0 HG LEU A 13 6.043 -0.153 -1.414 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.434 -2.503 -0.894 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.324 -1.758 0.455 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.558 -1.954 0.554 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.948 -1.114 -2.335 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.062 -0.560 -0.895 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.769 0.628 -2.016 1.00 0.00 H new ATOM 181 N TYR A 14 3.832 -0.798 2.910 1.00 0.00 N ATOM 182 CA TYR A 14 3.585 -2.084 3.612 1.00 0.00 C ATOM 183 C TYR A 14 2.083 -2.325 3.658 1.00 0.00 C ATOM 184 O TYR A 14 1.595 -3.370 3.279 1.00 0.00 O ATOM 185 CB TYR A 14 4.140 -2.007 5.036 1.00 0.00 C ATOM 186 CG TYR A 14 4.583 -3.379 5.484 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.836 -4.508 5.119 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.739 -3.525 6.262 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.246 -5.781 5.532 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.148 -4.800 6.676 1.00 0.00 C ATOM 191 CZ TYR A 14 5.402 -5.928 6.311 1.00 0.00 C ATOM 192 OH TYR A 14 5.805 -7.184 6.718 1.00 0.00 O ATOM 0 H TYR A 14 4.263 -0.070 3.479 1.00 0.00 H new ATOM 0 HA TYR A 14 4.079 -2.901 3.086 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.980 -1.313 5.072 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.378 -1.621 5.713 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.945 -4.395 4.520 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.315 -2.655 6.543 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.671 -6.651 5.250 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.039 -4.913 7.277 1.00 0.00 H new ATOM 0 HH TYR A 14 6.625 -7.108 7.249 1.00 0.00 H new ATOM 202 N GLN A 15 1.343 -1.352 4.103 1.00 0.00 N ATOM 203 CA GLN A 15 -0.133 -1.517 4.152 1.00 0.00 C ATOM 204 C GLN A 15 -0.640 -1.656 2.721 1.00 0.00 C ATOM 205 O GLN A 15 -1.575 -2.381 2.449 1.00 0.00 O ATOM 206 CB GLN A 15 -0.784 -0.306 4.838 1.00 0.00 C ATOM 207 CG GLN A 15 -0.811 0.893 3.888 1.00 0.00 C ATOM 208 CD GLN A 15 -1.729 1.976 4.459 1.00 0.00 C ATOM 209 OE1 GLN A 15 -1.918 2.046 5.748 1.00 0.00 O flip ATOM 210 NE2 GLN A 15 -2.282 2.769 3.722 1.00 0.00 N flip ATOM 0 H GLN A 15 1.694 -0.453 4.434 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.393 -2.404 4.729 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.799 -0.557 5.147 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.230 -0.050 5.741 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.196 1.288 3.755 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.164 0.583 2.904 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.136 2.716 2.714 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.892 3.487 4.112 1.00 0.00 H new ATOM 219 N LEU A 16 -0.007 -0.984 1.798 1.00 0.00 N ATOM 220 CA LEU A 16 -0.436 -1.103 0.375 1.00 0.00 C ATOM 221 C LEU A 16 -0.314 -2.565 -0.035 1.00 0.00 C ATOM 222 O LEU A 16 -1.155 -3.109 -0.722 1.00 0.00 O ATOM 223 CB LEU A 16 0.468 -0.249 -0.524 1.00 0.00 C ATOM 224 CG LEU A 16 0.252 -0.640 -1.992 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.670 0.516 -2.897 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.103 -1.863 -2.335 1.00 0.00 C ATOM 0 H LEU A 16 0.784 -0.362 1.966 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.464 -0.756 0.268 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.244 0.808 -0.382 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.513 -0.394 -0.249 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.803 -0.870 -2.143 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.516 0.236 -3.939 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.069 1.395 -2.665 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.724 0.743 -2.734 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.945 -2.135 -3.379 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.156 -1.630 -2.176 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.816 -2.697 -1.695 1.00 0.00 H new ATOM 238 N GLU A 17 0.736 -3.200 0.394 1.00 0.00 N ATOM 239 CA GLU A 17 0.944 -4.631 0.052 1.00 0.00 C ATOM 240 C GLU A 17 -0.122 -5.468 0.751 1.00 0.00 C ATOM 241 O GLU A 17 -0.594 -6.457 0.229 1.00 0.00 O ATOM 242 CB GLU A 17 2.337 -5.063 0.515 1.00 0.00 C ATOM 243 CG GLU A 17 2.614 -6.493 0.051 1.00 0.00 C ATOM 244 CD GLU A 17 4.126 -6.718 -0.024 1.00 0.00 C ATOM 245 OE1 GLU A 17 4.780 -6.551 0.992 1.00 0.00 O ATOM 246 OE2 GLU A 17 4.602 -7.053 -1.096 1.00 0.00 O ATOM 0 H GLU A 17 1.466 -2.785 0.973 1.00 0.00 H new ATOM 0 HA GLU A 17 0.866 -4.774 -1.026 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.091 -4.387 0.111 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.404 -5.003 1.601 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.163 -7.205 0.742 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.161 -6.665 -0.925 1.00 0.00 H new ATOM 253 N ASN A 18 -0.524 -5.059 1.919 1.00 0.00 N ATOM 254 CA ASN A 18 -1.583 -5.814 2.643 1.00 0.00 C ATOM 255 C ASN A 18 -2.804 -5.908 1.735 1.00 0.00 C ATOM 256 O ASN A 18 -3.660 -6.755 1.900 1.00 0.00 O ATOM 257 CB ASN A 18 -1.958 -5.073 3.928 1.00 0.00 C ATOM 258 CG ASN A 18 -1.646 -5.957 5.136 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.014 -5.521 6.078 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.068 -7.192 5.148 1.00 0.00 N ATOM 0 H ASN A 18 -0.167 -4.236 2.404 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.225 -6.810 2.902 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.403 -4.137 3.996 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.017 -4.816 3.916 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.867 -7.792 5.948 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.598 -7.557 4.357 1.00 0.00 H new ATOM 267 N TYR A 19 -2.880 -5.036 0.771 1.00 0.00 N ATOM 268 CA TYR A 19 -4.027 -5.047 -0.173 1.00 0.00 C ATOM 269 C TYR A 19 -4.001 -6.340 -0.994 1.00 0.00 C ATOM 270 O TYR A 19 -3.832 -6.313 -2.195 1.00 0.00 O ATOM 271 CB TYR A 19 -3.900 -3.844 -1.116 1.00 0.00 C ATOM 272 CG TYR A 19 -3.975 -2.552 -0.328 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.341 -2.564 1.026 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.683 -1.335 -0.960 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.411 -1.364 1.745 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.755 -0.136 -0.240 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.119 -0.150 1.111 1.00 0.00 C ATOM 278 OH TYR A 19 -4.190 1.033 1.818 1.00 0.00 O ATOM 0 H TYR A 19 -2.187 -4.308 0.596 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.964 -4.991 0.381 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.955 -3.895 -1.657 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.695 -3.871 -1.861 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.569 -3.500 1.515 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.402 -1.322 -2.003 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.690 -1.375 2.788 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.529 0.801 -0.728 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.956 1.781 1.229 1.00 0.00 H new ATOM 288 N CYS A 20 -4.161 -7.471 -0.359 1.00 0.00 N ATOM 289 CA CYS A 20 -4.142 -8.757 -1.115 1.00 0.00 C ATOM 290 C CYS A 20 -5.487 -9.458 -0.994 1.00 0.00 C ATOM 291 O CYS A 20 -6.433 -8.941 -0.442 1.00 0.00 O ATOM 292 CB CYS A 20 -3.069 -9.687 -0.553 1.00 0.00 C ATOM 293 SG CYS A 20 -1.912 -10.158 -1.862 1.00 0.00 S ATOM 0 H CYS A 20 -4.304 -7.560 0.647 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.930 -8.530 -2.160 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.533 -9.191 0.256 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.533 -10.577 -0.129 1.00 0.00 H new ATOM 298 N ASN A 21 -5.560 -10.648 -1.503 1.00 0.00 N ATOM 299 CA ASN A 21 -6.832 -11.421 -1.433 1.00 0.00 C ATOM 300 C ASN A 21 -7.075 -11.882 0.005 1.00 0.00 C ATOM 301 O ASN A 21 -6.126 -11.893 0.772 1.00 0.00 O ATOM 302 CB ASN A 21 -6.736 -12.641 -2.352 1.00 0.00 C ATOM 303 CG ASN A 21 -7.765 -12.516 -3.476 1.00 0.00 C ATOM 304 OD1 ASN A 21 -8.235 -11.435 -3.768 1.00 0.00 O ATOM 305 ND2 ASN A 21 -8.136 -13.586 -4.124 1.00 0.00 N ATOM 306 OXT ASN A 21 -8.207 -12.216 0.315 1.00 0.00 O ATOM 0 H ASN A 21 -4.790 -11.127 -1.969 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.659 -10.788 -1.753 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.732 -12.716 -2.770 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -6.913 -13.553 -1.782 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.821 -13.515 -4.876 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -7.741 -14.494 -3.878 1.00 0.00 H new ATOM 314 N PHE B 1 7.086 0.732 -6.777 1.00 0.00 N ATOM 315 CA PHE B 1 6.291 1.663 -5.923 1.00 0.00 C ATOM 316 C PHE B 1 7.211 2.745 -5.354 1.00 0.00 C ATOM 317 O PHE B 1 7.824 2.571 -4.319 1.00 0.00 O ATOM 318 CB PHE B 1 5.633 0.893 -4.767 1.00 0.00 C ATOM 319 CG PHE B 1 6.362 -0.410 -4.522 1.00 0.00 C ATOM 320 CD1 PHE B 1 7.723 -0.404 -4.188 1.00 0.00 C ATOM 321 CD2 PHE B 1 5.673 -1.625 -4.629 1.00 0.00 C ATOM 322 CE1 PHE B 1 8.395 -1.613 -3.962 1.00 0.00 C ATOM 323 CE2 PHE B 1 6.344 -2.834 -4.404 1.00 0.00 C ATOM 324 CZ PHE B 1 7.705 -2.828 -4.070 1.00 0.00 C ATOM 0 H1 PHE B 1 6.447 0.208 -7.408 1.00 0.00 H new ATOM 0 H2 PHE B 1 7.765 1.277 -7.346 1.00 0.00 H new ATOM 0 H3 PHE B 1 7.602 0.061 -6.172 1.00 0.00 H new ATOM 0 HA PHE B 1 5.513 2.123 -6.532 1.00 0.00 H new ATOM 0 HB2 PHE B 1 5.646 1.501 -3.862 1.00 0.00 H new ATOM 0 HB3 PHE B 1 4.587 0.694 -5.002 1.00 0.00 H new ATOM 0 HD1 PHE B 1 8.254 0.533 -4.105 1.00 0.00 H new ATOM 0 HD2 PHE B 1 4.624 -1.630 -4.885 1.00 0.00 H new ATOM 0 HE1 PHE B 1 9.444 -1.608 -3.705 1.00 0.00 H new ATOM 0 HE2 PHE B 1 5.813 -3.770 -4.488 1.00 0.00 H new ATOM 0 HZ PHE B 1 8.222 -3.760 -3.896 1.00 0.00 H new ATOM 336 N VAL B 2 7.303 3.867 -6.015 1.00 0.00 N ATOM 337 CA VAL B 2 8.176 4.963 -5.497 1.00 0.00 C ATOM 338 C VAL B 2 7.403 5.767 -4.470 1.00 0.00 C ATOM 339 O VAL B 2 6.490 5.282 -3.831 1.00 0.00 O ATOM 340 CB VAL B 2 8.619 5.911 -6.623 1.00 0.00 C ATOM 341 CG1 VAL B 2 10.133 6.113 -6.555 1.00 0.00 C ATOM 342 CG2 VAL B 2 8.256 5.338 -7.978 1.00 0.00 C ATOM 0 H VAL B 2 6.815 4.073 -6.887 1.00 0.00 H new ATOM 0 HA VAL B 2 9.063 4.508 -5.055 1.00 0.00 H new ATOM 0 HB VAL B 2 8.108 6.865 -6.493 1.00 0.00 H new ATOM 0 HG11 VAL B 2 10.447 6.785 -7.354 1.00 0.00 H new ATOM 0 HG12 VAL B 2 10.399 6.546 -5.591 1.00 0.00 H new ATOM 0 HG13 VAL B 2 10.634 5.152 -6.672 1.00 0.00 H new ATOM 0 HG21 VAL B 2 8.578 6.024 -8.761 1.00 0.00 H new ATOM 0 HG22 VAL B 2 8.752 4.377 -8.111 1.00 0.00 H new ATOM 0 HG23 VAL B 2 7.176 5.201 -8.038 1.00 0.00 H new ATOM 352 N ASN B 3 7.765 6.997 -4.315 1.00 0.00 N ATOM 353 CA ASN B 3 7.057 7.865 -3.330 1.00 0.00 C ATOM 354 C ASN B 3 6.573 9.139 -4.026 1.00 0.00 C ATOM 355 O ASN B 3 7.180 10.186 -3.919 1.00 0.00 O ATOM 356 CB ASN B 3 7.990 8.240 -2.165 1.00 0.00 C ATOM 357 CG ASN B 3 9.323 7.492 -2.277 1.00 0.00 C ATOM 358 OD1 ASN B 3 10.229 7.935 -2.956 1.00 0.00 O ATOM 359 ND2 ASN B 3 9.482 6.367 -1.632 1.00 0.00 N ATOM 0 H ASN B 3 8.523 7.449 -4.826 1.00 0.00 H new ATOM 0 HA ASN B 3 6.205 7.314 -2.931 1.00 0.00 H new ATOM 0 HB2 ASN B 3 8.169 9.315 -2.168 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.510 7.999 -1.216 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.365 5.861 -1.698 1.00 0.00 H new ATOM 0 HD22 ASN B 3 8.723 5.994 -1.062 1.00 0.00 H new ATOM 366 N GLN B 4 5.479 9.061 -4.735 1.00 0.00 N ATOM 367 CA GLN B 4 4.950 10.266 -5.433 1.00 0.00 C ATOM 368 C GLN B 4 3.470 10.056 -5.754 1.00 0.00 C ATOM 369 O GLN B 4 3.075 10.012 -6.903 1.00 0.00 O ATOM 370 CB GLN B 4 5.723 10.490 -6.735 1.00 0.00 C ATOM 371 CG GLN B 4 6.042 11.979 -6.890 1.00 0.00 C ATOM 372 CD GLN B 4 5.738 12.418 -8.324 1.00 0.00 C ATOM 373 OE1 GLN B 4 5.292 13.524 -8.552 1.00 0.00 O ATOM 374 NE2 GLN B 4 5.965 11.591 -9.306 1.00 0.00 N ATOM 0 H GLN B 4 4.928 8.212 -4.861 1.00 0.00 H new ATOM 0 HA GLN B 4 5.067 11.137 -4.788 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.645 9.909 -6.728 1.00 0.00 H new ATOM 0 HB3 GLN B 4 5.134 10.143 -7.584 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.450 12.564 -6.186 1.00 0.00 H new ATOM 0 HG3 GLN B 4 7.090 12.164 -6.656 1.00 0.00 H new ATOM 0 HE21 GLN B 4 6.340 10.662 -9.114 1.00 0.00 H new ATOM 0 HE22 GLN B 4 5.768 11.873 -10.266 1.00 0.00 H new ATOM 383 N HIS B 5 2.648 9.924 -4.750 1.00 0.00 N ATOM 384 CA HIS B 5 1.196 9.715 -4.998 1.00 0.00 C ATOM 385 C HIS B 5 0.988 8.411 -5.772 1.00 0.00 C ATOM 386 O HIS B 5 1.672 8.132 -6.738 1.00 0.00 O ATOM 387 CB HIS B 5 0.648 10.891 -5.809 1.00 0.00 C ATOM 388 CG HIS B 5 0.613 12.115 -4.940 1.00 0.00 C ATOM 389 ND1 HIS B 5 1.679 12.988 -4.883 1.00 0.00 N ATOM 390 CD2 HIS B 5 -0.352 12.589 -4.096 1.00 0.00 C ATOM 391 CE1 HIS B 5 1.338 13.953 -4.018 1.00 0.00 C ATOM 392 NE2 HIS B 5 0.105 13.751 -3.511 1.00 0.00 N ATOM 0 H HIS B 5 2.921 9.952 -3.768 1.00 0.00 H new ATOM 0 HA HIS B 5 0.668 9.652 -4.046 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.274 11.069 -6.683 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -0.353 10.661 -6.175 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -1.313 12.130 -3.917 1.00 0.00 H new ATOM 0 HE1 HIS B 5 1.972 14.788 -3.759 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -0.387 14.336 -2.836 1.00 0.00 H new ATOM 400 N LEU B 6 0.047 7.611 -5.354 1.00 0.00 N ATOM 401 CA LEU B 6 -0.215 6.323 -6.058 1.00 0.00 C ATOM 402 C LEU B 6 -1.641 6.347 -6.607 1.00 0.00 C ATOM 403 O LEU B 6 -1.880 6.204 -7.795 1.00 0.00 O ATOM 404 CB LEU B 6 -0.063 5.171 -5.060 1.00 0.00 C ATOM 405 CG LEU B 6 1.367 5.152 -4.521 1.00 0.00 C ATOM 406 CD1 LEU B 6 1.466 6.062 -3.296 1.00 0.00 C ATOM 407 CD2 LEU B 6 1.739 3.725 -4.119 1.00 0.00 C ATOM 0 H LEU B 6 -0.555 7.794 -4.551 1.00 0.00 H new ATOM 0 HA LEU B 6 0.491 6.186 -6.878 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -0.771 5.290 -4.240 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.293 4.222 -5.545 1.00 0.00 H new ATOM 0 HG LEU B 6 2.049 5.506 -5.294 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.486 6.047 -2.913 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.199 7.081 -3.577 1.00 0.00 H new ATOM 0 HD13 LEU B 6 0.783 5.708 -2.523 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.759 3.709 -3.734 1.00 0.00 H new ATOM 0 HD22 LEU B 6 1.054 3.374 -3.347 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.669 3.072 -4.989 1.00 0.00 H new ATOM 419 N CYS B 7 -2.581 6.538 -5.739 1.00 0.00 N ATOM 420 CA CYS B 7 -4.007 6.600 -6.163 1.00 0.00 C ATOM 421 C CYS B 7 -4.457 5.263 -6.748 1.00 0.00 C ATOM 422 O CYS B 7 -3.775 4.262 -6.655 1.00 0.00 O ATOM 423 CB CYS B 7 -4.178 7.706 -7.206 1.00 0.00 C ATOM 424 SG CYS B 7 -4.116 9.316 -6.382 1.00 0.00 S ATOM 0 H CYS B 7 -2.426 6.656 -4.738 1.00 0.00 H new ATOM 0 HA CYS B 7 -4.623 6.817 -5.291 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.391 7.638 -7.958 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -5.128 7.587 -7.727 1.00 0.00 H new ATOM 429 N GLY B 8 -5.620 5.246 -7.336 1.00 0.00 N ATOM 430 CA GLY B 8 -6.162 3.989 -7.919 1.00 0.00 C ATOM 431 C GLY B 8 -5.096 3.256 -8.737 1.00 0.00 C ATOM 432 O GLY B 8 -4.368 2.430 -8.224 1.00 0.00 O ATOM 0 H GLY B 8 -6.225 6.061 -7.438 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -6.522 3.340 -7.121 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -7.018 4.218 -8.554 1.00 0.00 H new ATOM 436 N SER B 9 -5.030 3.535 -10.014 1.00 0.00 N ATOM 437 CA SER B 9 -4.051 2.846 -10.907 1.00 0.00 C ATOM 438 C SER B 9 -2.752 2.504 -10.175 1.00 0.00 C ATOM 439 O SER B 9 -2.413 1.346 -10.042 1.00 0.00 O ATOM 440 CB SER B 9 -3.734 3.737 -12.102 1.00 0.00 C ATOM 441 OG SER B 9 -3.549 2.922 -13.251 1.00 0.00 O ATOM 0 H SER B 9 -5.622 4.221 -10.482 1.00 0.00 H new ATOM 0 HA SER B 9 -4.507 1.913 -11.239 1.00 0.00 H new ATOM 0 HB2 SER B 9 -4.546 4.445 -12.269 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.835 4.322 -11.907 1.00 0.00 H new ATOM 0 HG SER B 9 -3.346 3.488 -14.025 1.00 0.00 H new ATOM 447 N ASP B 10 -2.007 3.477 -9.710 1.00 0.00 N ATOM 448 CA ASP B 10 -0.733 3.132 -9.015 1.00 0.00 C ATOM 449 C ASP B 10 -0.996 2.001 -8.041 1.00 0.00 C ATOM 450 O ASP B 10 -0.350 0.972 -8.078 1.00 0.00 O ATOM 451 CB ASP B 10 -0.187 4.342 -8.272 1.00 0.00 C ATOM 452 CG ASP B 10 1.319 4.176 -8.062 1.00 0.00 C ATOM 453 OD1 ASP B 10 2.059 4.425 -8.999 1.00 0.00 O ATOM 454 OD2 ASP B 10 1.707 3.799 -6.968 1.00 0.00 O ATOM 0 H ASP B 10 -2.220 4.472 -9.780 1.00 0.00 H new ATOM 0 HA ASP B 10 0.008 2.821 -9.752 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -0.388 5.251 -8.839 1.00 0.00 H new ATOM 0 HB3 ASP B 10 -0.689 4.449 -7.311 1.00 0.00 H new ATOM 459 N LEU B 11 -1.965 2.158 -7.194 1.00 0.00 N ATOM 460 CA LEU B 11 -2.286 1.054 -6.256 1.00 0.00 C ATOM 461 C LEU B 11 -2.418 -0.199 -7.102 1.00 0.00 C ATOM 462 O LEU B 11 -1.468 -0.925 -7.268 1.00 0.00 O ATOM 463 CB LEU B 11 -3.605 1.356 -5.517 1.00 0.00 C ATOM 464 CG LEU B 11 -3.350 1.737 -4.039 1.00 0.00 C ATOM 465 CD1 LEU B 11 -1.928 2.245 -3.839 1.00 0.00 C ATOM 466 CD2 LEU B 11 -4.303 2.851 -3.617 1.00 0.00 C ATOM 0 H LEU B 11 -2.545 2.993 -7.109 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.512 0.932 -5.499 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -4.127 2.170 -6.019 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -4.257 0.484 -5.562 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.508 0.841 -3.439 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.778 2.505 -2.791 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.220 1.467 -4.124 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.766 3.127 -4.458 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.117 3.114 -2.576 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -4.141 3.726 -4.246 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -5.333 2.510 -3.727 1.00 0.00 H new ATOM 478 N VAL B 12 -3.586 -0.440 -7.634 1.00 0.00 N ATOM 479 CA VAL B 12 -3.814 -1.641 -8.513 1.00 0.00 C ATOM 480 C VAL B 12 -2.506 -2.012 -9.221 1.00 0.00 C ATOM 481 O VAL B 12 -2.196 -3.171 -9.409 1.00 0.00 O ATOM 482 CB VAL B 12 -4.930 -1.351 -9.560 1.00 0.00 C ATOM 483 CG1 VAL B 12 -5.432 0.081 -9.416 1.00 0.00 C ATOM 484 CG2 VAL B 12 -4.415 -1.525 -10.997 1.00 0.00 C ATOM 0 H VAL B 12 -4.408 0.149 -7.499 1.00 0.00 H new ATOM 0 HA VAL B 12 -4.139 -2.477 -7.893 1.00 0.00 H new ATOM 0 HB VAL B 12 -5.734 -2.063 -9.372 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.212 0.269 -10.154 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.838 0.225 -8.415 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.606 0.774 -9.576 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.221 -1.315 -11.700 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.590 -0.835 -11.174 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.069 -2.549 -11.138 1.00 0.00 H new ATOM 494 N GLU B 13 -1.723 -1.034 -9.586 1.00 0.00 N ATOM 495 CA GLU B 13 -0.428 -1.343 -10.245 1.00 0.00 C ATOM 496 C GLU B 13 0.493 -1.934 -9.185 1.00 0.00 C ATOM 497 O GLU B 13 0.923 -3.066 -9.283 1.00 0.00 O ATOM 498 CB GLU B 13 0.173 -0.067 -10.825 1.00 0.00 C ATOM 499 CG GLU B 13 -0.804 0.525 -11.843 1.00 0.00 C ATOM 500 CD GLU B 13 -0.216 0.392 -13.250 1.00 0.00 C ATOM 501 OE1 GLU B 13 -0.199 -0.717 -13.759 1.00 0.00 O ATOM 502 OE2 GLU B 13 0.207 1.399 -13.793 1.00 0.00 O ATOM 0 H GLU B 13 -1.924 -0.042 -9.457 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.565 -2.051 -11.063 1.00 0.00 H new ATOM 0 HB2 GLU B 13 0.370 0.652 -10.030 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.129 -0.284 -11.302 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -1.762 0.008 -11.787 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.994 1.574 -11.614 1.00 0.00 H new ATOM 509 N ALA B 14 0.755 -1.197 -8.141 1.00 0.00 N ATOM 510 CA ALA B 14 1.597 -1.749 -7.051 1.00 0.00 C ATOM 511 C ALA B 14 0.847 -2.949 -6.489 1.00 0.00 C ATOM 512 O ALA B 14 1.376 -4.030 -6.363 1.00 0.00 O ATOM 513 CB ALA B 14 1.800 -0.694 -5.961 1.00 0.00 C ATOM 0 H ALA B 14 0.424 -0.243 -7.999 1.00 0.00 H new ATOM 0 HA ALA B 14 2.581 -2.039 -7.419 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.419 -1.108 -5.165 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.293 0.180 -6.387 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.832 -0.401 -5.553 1.00 0.00 H new ATOM 519 N LEU B 15 -0.406 -2.762 -6.194 1.00 0.00 N ATOM 520 CA LEU B 15 -1.235 -3.889 -5.685 1.00 0.00 C ATOM 521 C LEU B 15 -0.950 -5.108 -6.561 1.00 0.00 C ATOM 522 O LEU B 15 -0.934 -6.233 -6.103 1.00 0.00 O ATOM 523 CB LEU B 15 -2.740 -3.547 -5.797 1.00 0.00 C ATOM 524 CG LEU B 15 -3.141 -2.252 -5.060 1.00 0.00 C ATOM 525 CD1 LEU B 15 -4.255 -2.565 -4.070 1.00 0.00 C ATOM 526 CD2 LEU B 15 -1.967 -1.616 -4.309 1.00 0.00 C ATOM 0 H LEU B 15 -0.896 -1.872 -6.284 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.992 -4.080 -4.640 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.004 -3.451 -6.850 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -3.322 -4.377 -5.397 1.00 0.00 H new ATOM 0 HG LEU B 15 -3.475 -1.537 -5.812 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -4.543 -1.654 -3.546 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -5.117 -2.963 -4.606 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.904 -3.303 -3.349 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.304 -0.708 -3.808 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.585 -2.319 -3.568 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.175 -1.368 -5.015 1.00 0.00 H new ATOM 538 N TYR B 16 -0.724 -4.878 -7.826 1.00 0.00 N ATOM 539 CA TYR B 16 -0.433 -6.002 -8.763 1.00 0.00 C ATOM 540 C TYR B 16 1.015 -6.450 -8.583 1.00 0.00 C ATOM 541 O TYR B 16 1.357 -7.596 -8.796 1.00 0.00 O ATOM 542 CB TYR B 16 -0.630 -5.528 -10.204 1.00 0.00 C ATOM 543 CG TYR B 16 -1.959 -6.021 -10.729 1.00 0.00 C ATOM 544 CD1 TYR B 16 -2.358 -7.345 -10.496 1.00 0.00 C ATOM 545 CD2 TYR B 16 -2.792 -5.154 -11.449 1.00 0.00 C ATOM 546 CE1 TYR B 16 -3.591 -7.800 -10.985 1.00 0.00 C ATOM 547 CE2 TYR B 16 -4.024 -5.610 -11.936 1.00 0.00 C ATOM 548 CZ TYR B 16 -4.423 -6.933 -11.705 1.00 0.00 C ATOM 549 OH TYR B 16 -5.636 -7.381 -12.187 1.00 0.00 O ATOM 0 H TYR B 16 -0.728 -3.952 -8.254 1.00 0.00 H new ATOM 0 HA TYR B 16 -1.107 -6.832 -8.552 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -0.593 -4.439 -10.247 1.00 0.00 H new ATOM 0 HB3 TYR B 16 0.180 -5.899 -10.832 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -1.717 -8.013 -9.941 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.484 -4.134 -11.628 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.899 -8.820 -10.806 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -4.666 -4.941 -12.490 1.00 0.00 H new ATOM 0 HH TYR B 16 -6.088 -6.653 -12.662 1.00 0.00 H new ATOM 559 N LEU B 17 1.867 -5.547 -8.198 1.00 0.00 N ATOM 560 CA LEU B 17 3.298 -5.902 -8.006 1.00 0.00 C ATOM 561 C LEU B 17 3.519 -6.358 -6.570 1.00 0.00 C ATOM 562 O LEU B 17 4.388 -7.159 -6.286 1.00 0.00 O ATOM 563 CB LEU B 17 4.163 -4.675 -8.287 1.00 0.00 C ATOM 564 CG LEU B 17 3.934 -4.215 -9.723 1.00 0.00 C ATOM 565 CD1 LEU B 17 4.113 -2.700 -9.808 1.00 0.00 C ATOM 566 CD2 LEU B 17 4.946 -4.904 -10.634 1.00 0.00 C ATOM 0 H LEU B 17 1.634 -4.573 -8.007 1.00 0.00 H new ATOM 0 HA LEU B 17 3.570 -6.707 -8.689 1.00 0.00 H new ATOM 0 HB2 LEU B 17 3.914 -3.873 -7.592 1.00 0.00 H new ATOM 0 HB3 LEU B 17 5.215 -4.915 -8.133 1.00 0.00 H new ATOM 0 HG LEU B 17 2.923 -4.474 -10.037 1.00 0.00 H new ATOM 0 HD11 LEU B 17 3.949 -2.371 -10.834 1.00 0.00 H new ATOM 0 HD12 LEU B 17 3.393 -2.211 -9.151 1.00 0.00 H new ATOM 0 HD13 LEU B 17 5.124 -2.435 -9.499 1.00 0.00 H new ATOM 0 HD21 LEU B 17 4.789 -4.580 -11.663 1.00 0.00 H new ATOM 0 HD22 LEU B 17 5.956 -4.640 -10.321 1.00 0.00 H new ATOM 0 HD23 LEU B 17 4.817 -5.984 -10.570 1.00 0.00 H new ATOM 578 N VAL B 18 2.737 -5.855 -5.665 1.00 0.00 N ATOM 579 CA VAL B 18 2.892 -6.254 -4.246 1.00 0.00 C ATOM 580 C VAL B 18 2.304 -7.647 -4.063 1.00 0.00 C ATOM 581 O VAL B 18 2.887 -8.512 -3.439 1.00 0.00 O ATOM 582 CB VAL B 18 2.151 -5.257 -3.348 1.00 0.00 C ATOM 583 CG1 VAL B 18 2.463 -3.830 -3.800 1.00 0.00 C ATOM 584 CG2 VAL B 18 0.642 -5.495 -3.446 1.00 0.00 C ATOM 0 H VAL B 18 1.993 -5.181 -5.848 1.00 0.00 H new ATOM 0 HA VAL B 18 3.947 -6.259 -3.974 1.00 0.00 H new ATOM 0 HB VAL B 18 2.476 -5.396 -2.317 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.935 -3.122 -3.161 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.536 -3.652 -3.730 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.140 -3.697 -4.833 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.119 -4.784 -2.806 1.00 0.00 H new ATOM 0 HG22 VAL B 18 0.319 -5.360 -4.478 1.00 0.00 H new ATOM 0 HG23 VAL B 18 0.412 -6.511 -3.124 1.00 0.00 H new ATOM 594 N CYS B 19 1.149 -7.860 -4.613 1.00 0.00 N ATOM 595 CA CYS B 19 0.492 -9.188 -4.494 1.00 0.00 C ATOM 596 C CYS B 19 0.905 -10.066 -5.671 1.00 0.00 C ATOM 597 O CYS B 19 1.550 -11.082 -5.510 1.00 0.00 O ATOM 598 CB CYS B 19 -1.024 -8.997 -4.500 1.00 0.00 C ATOM 599 SG CYS B 19 -1.558 -8.442 -2.864 1.00 0.00 S ATOM 0 H CYS B 19 0.625 -7.166 -5.146 1.00 0.00 H new ATOM 0 HA CYS B 19 0.796 -9.669 -3.564 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -1.308 -8.265 -5.256 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -1.520 -9.932 -4.760 1.00 0.00 H new ATOM 604 N GLY B 20 0.536 -9.676 -6.853 1.00 0.00 N ATOM 605 CA GLY B 20 0.901 -10.476 -8.055 1.00 0.00 C ATOM 606 C GLY B 20 0.019 -11.724 -8.128 1.00 0.00 C ATOM 607 O GLY B 20 -1.145 -11.657 -8.470 1.00 0.00 O ATOM 0 H GLY B 20 -0.006 -8.833 -7.043 1.00 0.00 H new ATOM 0 HA2 GLY B 20 0.774 -9.876 -8.956 1.00 0.00 H new ATOM 0 HA3 GLY B 20 1.951 -10.763 -8.008 1.00 0.00 H new ATOM 611 N GLU B 21 0.568 -12.863 -7.811 1.00 0.00 N ATOM 612 CA GLU B 21 -0.230 -14.121 -7.863 1.00 0.00 C ATOM 613 C GLU B 21 -1.499 -13.969 -7.021 1.00 0.00 C ATOM 614 O GLU B 21 -1.564 -13.160 -6.116 1.00 0.00 O ATOM 615 CB GLU B 21 0.610 -15.274 -7.313 1.00 0.00 C ATOM 616 CG GLU B 21 0.924 -15.015 -5.839 1.00 0.00 C ATOM 617 CD GLU B 21 2.220 -15.732 -5.457 1.00 0.00 C ATOM 618 OE1 GLU B 21 3.055 -15.911 -6.328 1.00 0.00 O ATOM 619 OE2 GLU B 21 2.357 -16.089 -4.298 1.00 0.00 O ATOM 0 H GLU B 21 1.538 -12.978 -7.517 1.00 0.00 H new ATOM 0 HA GLU B 21 -0.509 -14.328 -8.896 1.00 0.00 H new ATOM 0 HB2 GLU B 21 0.071 -16.215 -7.422 1.00 0.00 H new ATOM 0 HB3 GLU B 21 1.535 -15.369 -7.882 1.00 0.00 H new ATOM 0 HG2 GLU B 21 1.023 -13.944 -5.660 1.00 0.00 H new ATOM 0 HG3 GLU B 21 0.103 -15.368 -5.214 1.00 0.00 H new ATOM 626 N ARG B 22 -2.508 -14.745 -7.311 1.00 0.00 N ATOM 627 CA ARG B 22 -3.772 -14.652 -6.527 1.00 0.00 C ATOM 628 C ARG B 22 -4.339 -13.233 -6.625 1.00 0.00 C ATOM 629 O ARG B 22 -5.110 -12.804 -5.792 1.00 0.00 O ATOM 630 CB ARG B 22 -3.489 -14.990 -5.061 1.00 0.00 C ATOM 631 CG ARG B 22 -2.680 -16.287 -4.983 1.00 0.00 C ATOM 632 CD ARG B 22 -2.167 -16.484 -3.555 1.00 0.00 C ATOM 633 NE ARG B 22 -2.098 -17.941 -3.248 1.00 0.00 N ATOM 634 CZ ARG B 22 -1.107 -18.659 -3.704 1.00 0.00 C ATOM 635 NH1 ARG B 22 -0.189 -18.111 -4.454 1.00 0.00 N ATOM 636 NH2 ARG B 22 -1.036 -19.930 -3.413 1.00 0.00 N ATOM 0 H ARG B 22 -2.511 -15.440 -8.058 1.00 0.00 H new ATOM 0 HA ARG B 22 -4.499 -15.358 -6.930 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -2.938 -14.176 -4.589 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -4.426 -15.100 -4.515 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -3.300 -17.133 -5.278 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -1.842 -16.248 -5.679 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -1.181 -16.031 -3.446 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -2.828 -15.983 -2.847 1.00 0.00 H new ATOM 0 HE ARG B 22 -2.825 -18.377 -2.681 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -0.245 -17.119 -4.685 1.00 0.00 H new ATOM 0 HH12 ARG B 22 0.584 -18.675 -4.808 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -1.754 -20.361 -2.830 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -0.263 -20.492 -3.768 1.00 0.00 H new ATOM 650 N GLY B 23 -3.962 -12.503 -7.640 1.00 0.00 N ATOM 651 CA GLY B 23 -4.482 -11.114 -7.790 1.00 0.00 C ATOM 652 C GLY B 23 -4.337 -10.369 -6.462 1.00 0.00 C ATOM 653 O GLY B 23 -3.436 -10.629 -5.691 1.00 0.00 O ATOM 0 H GLY B 23 -3.318 -12.808 -8.370 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.934 -10.592 -8.574 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -5.528 -11.137 -8.094 1.00 0.00 H new ATOM 657 N PHE B 24 -5.217 -9.446 -6.187 1.00 0.00 N ATOM 658 CA PHE B 24 -5.123 -8.691 -4.907 1.00 0.00 C ATOM 659 C PHE B 24 -6.495 -8.129 -4.536 1.00 0.00 C ATOM 660 O PHE B 24 -7.465 -8.314 -5.244 1.00 0.00 O ATOM 661 CB PHE B 24 -4.114 -7.544 -5.060 1.00 0.00 C ATOM 662 CG PHE B 24 -4.553 -6.579 -6.146 1.00 0.00 C ATOM 663 CD1 PHE B 24 -5.730 -5.833 -5.999 1.00 0.00 C ATOM 664 CD2 PHE B 24 -3.767 -6.419 -7.297 1.00 0.00 C ATOM 665 CE1 PHE B 24 -6.120 -4.928 -6.996 1.00 0.00 C ATOM 666 CE2 PHE B 24 -4.162 -5.514 -8.296 1.00 0.00 C ATOM 667 CZ PHE B 24 -5.337 -4.767 -8.145 1.00 0.00 C ATOM 0 H PHE B 24 -5.995 -9.183 -6.792 1.00 0.00 H new ATOM 0 HA PHE B 24 -4.788 -9.362 -4.116 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -4.015 -7.012 -4.114 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -3.131 -7.948 -5.303 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.338 -5.956 -5.115 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -2.859 -6.991 -7.415 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -7.027 -4.354 -6.877 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.558 -5.394 -9.183 1.00 0.00 H new ATOM 0 HZ PHE B 24 -5.638 -4.069 -8.912 1.00 0.00 H new ATOM 677 N PHE B 25 -6.581 -7.431 -3.434 1.00 0.00 N ATOM 678 CA PHE B 25 -7.886 -6.843 -3.021 1.00 0.00 C ATOM 679 C PHE B 25 -7.726 -5.337 -2.830 1.00 0.00 C ATOM 680 O PHE B 25 -7.610 -4.851 -1.723 1.00 0.00 O ATOM 681 CB PHE B 25 -8.348 -7.460 -1.700 1.00 0.00 C ATOM 682 CG PHE B 25 -9.585 -6.742 -1.218 1.00 0.00 C ATOM 683 CD1 PHE B 25 -10.473 -6.177 -2.142 1.00 0.00 C ATOM 684 CD2 PHE B 25 -9.841 -6.634 0.156 1.00 0.00 C ATOM 685 CE1 PHE B 25 -11.618 -5.505 -1.693 1.00 0.00 C ATOM 686 CE2 PHE B 25 -10.986 -5.962 0.605 1.00 0.00 C ATOM 687 CZ PHE B 25 -11.874 -5.396 -0.320 1.00 0.00 C ATOM 0 H PHE B 25 -5.802 -7.243 -2.803 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.625 -7.048 -3.796 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.559 -8.521 -1.835 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.557 -7.385 -0.954 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -10.275 -6.259 -3.201 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.156 -7.069 0.869 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -12.303 -5.071 -2.406 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -11.184 -5.880 1.664 1.00 0.00 H new ATOM 0 HZ PHE B 25 -12.755 -4.876 0.026 1.00 0.00 H new ATOM 697 N TYR B 26 -7.730 -4.590 -3.895 1.00 0.00 N ATOM 698 CA TYR B 26 -7.593 -3.118 -3.763 1.00 0.00 C ATOM 699 C TYR B 26 -8.808 -2.605 -2.990 1.00 0.00 C ATOM 700 O TYR B 26 -9.906 -2.540 -3.505 1.00 0.00 O ATOM 701 CB TYR B 26 -7.538 -2.507 -5.160 1.00 0.00 C ATOM 702 CG TYR B 26 -7.222 -1.034 -5.103 1.00 0.00 C ATOM 703 CD1 TYR B 26 -7.165 -0.349 -3.879 1.00 0.00 C ATOM 704 CD2 TYR B 26 -7.001 -0.346 -6.299 1.00 0.00 C ATOM 705 CE1 TYR B 26 -6.889 1.020 -3.864 1.00 0.00 C ATOM 706 CE2 TYR B 26 -6.732 1.021 -6.284 1.00 0.00 C ATOM 707 CZ TYR B 26 -6.676 1.709 -5.067 1.00 0.00 C ATOM 708 OH TYR B 26 -6.421 3.063 -5.053 1.00 0.00 O ATOM 0 H TYR B 26 -7.822 -4.935 -4.850 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.683 -2.844 -3.229 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.782 -3.020 -5.754 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -8.494 -2.657 -5.662 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -7.334 -0.878 -2.953 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -7.039 -0.876 -7.239 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.839 1.549 -2.924 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -6.567 1.549 -7.211 1.00 0.00 H new ATOM 0 HH TYR B 26 -7.266 3.556 -5.113 1.00 0.00 H new ATOM 718 N THR B 27 -8.619 -2.274 -1.744 1.00 0.00 N ATOM 719 CA THR B 27 -9.760 -1.801 -0.911 1.00 0.00 C ATOM 720 C THR B 27 -10.067 -0.334 -1.216 1.00 0.00 C ATOM 721 O THR B 27 -9.179 0.482 -1.362 1.00 0.00 O ATOM 722 CB THR B 27 -9.412 -1.949 0.577 1.00 0.00 C ATOM 723 OG1 THR B 27 -8.901 -0.717 1.070 1.00 0.00 O ATOM 724 CG2 THR B 27 -8.362 -3.050 0.762 1.00 0.00 C ATOM 0 H THR B 27 -7.720 -2.311 -1.264 1.00 0.00 H new ATOM 0 HA THR B 27 -10.637 -2.405 -1.144 1.00 0.00 H new ATOM 0 HB THR B 27 -10.312 -2.218 1.129 1.00 0.00 H new ATOM 0 HG1 THR B 27 -8.680 -0.811 2.020 1.00 0.00 H new ATOM 0 HG21 THR B 27 -8.121 -3.149 1.820 1.00 0.00 H new ATOM 0 HG22 THR B 27 -8.757 -3.996 0.390 1.00 0.00 H new ATOM 0 HG23 THR B 27 -7.461 -2.790 0.207 1.00 0.00 H new