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 Set 1.1: A 15 GLN : amide:sc= -5.49 K(o=-5.3,f=-8.8!) USER MOD Set 1.2: A 19 TYR OH : rot 146:sc= 0.222 USER MOD Set 2.1: A 12 SER OG : rot -132:sc= 2.3 USER MOD Set 2.2: A 14 TYR OH : rot 180:sc= 0.314 USER MOD Single : A 5 GLN : amide:sc= -0.149 K(o=-0.15,f=-2.3!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0806 USER MOD Single : A 9 SER OG : rot 180:sc= -0.399 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 ASN : amide:sc= -0.0348 K(o=-0.035,f=-0.84) USER MOD Single : B 1 PHE N :NH3+ -145:sc= 1.34 (180deg=-0.00745) USER MOD Single : B 3 ASN : amide:sc= -0.0896 K(o=-0.09,f=-1.1) USER MOD Single : B 4 GLN : amide:sc= -0.65 K(o=-0.65,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -4.79! C(o=-4.8!,f=-2.9!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.00273 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= -0.629 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0.0031 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -8.249 4.807 2.803 1.00 0.00 N ATOM 11 CA ILE A 2 -7.430 4.139 1.755 1.00 0.00 C ATOM 12 C ILE A 2 -6.918 5.181 0.761 1.00 0.00 C ATOM 13 O ILE A 2 -5.789 5.624 0.827 1.00 0.00 O ATOM 14 CB ILE A 2 -8.291 3.117 1.009 1.00 0.00 C ATOM 15 CG1 ILE A 2 -8.802 2.043 1.980 1.00 0.00 C ATOM 16 CG2 ILE A 2 -7.456 2.464 -0.089 1.00 0.00 C ATOM 17 CD1 ILE A 2 -7.624 1.264 2.572 1.00 0.00 C ATOM 0 HA ILE A 2 -6.585 3.636 2.226 1.00 0.00 H new ATOM 0 HB ILE A 2 -9.149 3.624 0.567 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -9.378 2.509 2.779 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -9.474 1.361 1.459 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -8.065 1.735 -0.624 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -7.109 3.228 -0.785 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.597 1.962 0.357 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -7.998 0.505 3.259 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -7.066 0.783 1.769 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -6.968 1.949 3.110 1.00 0.00 H new ATOM 29 N VAL A 3 -7.750 5.574 -0.156 1.00 0.00 N ATOM 30 CA VAL A 3 -7.344 6.587 -1.167 1.00 0.00 C ATOM 31 C VAL A 3 -6.802 7.814 -0.444 1.00 0.00 C ATOM 32 O VAL A 3 -5.810 8.403 -0.829 1.00 0.00 O ATOM 33 CB VAL A 3 -8.588 6.952 -1.998 1.00 0.00 C ATOM 34 CG1 VAL A 3 -8.642 8.454 -2.321 1.00 0.00 C ATOM 35 CG2 VAL A 3 -8.556 6.167 -3.306 1.00 0.00 C ATOM 0 H VAL A 3 -8.707 5.233 -0.251 1.00 0.00 H new ATOM 0 HA VAL A 3 -6.567 6.200 -1.826 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.471 6.701 -1.411 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -9.535 8.668 -2.908 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.673 9.025 -1.393 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.757 8.736 -2.891 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -9.433 6.418 -3.903 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.654 6.423 -3.862 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -8.558 5.099 -3.089 1.00 0.00 H new ATOM 45 N GLU A 4 -7.471 8.208 0.586 1.00 0.00 N ATOM 46 CA GLU A 4 -7.042 9.410 1.348 1.00 0.00 C ATOM 47 C GLU A 4 -5.534 9.374 1.598 1.00 0.00 C ATOM 48 O GLU A 4 -4.867 10.390 1.573 1.00 0.00 O ATOM 49 CB GLU A 4 -7.776 9.458 2.689 1.00 0.00 C ATOM 50 CG GLU A 4 -9.216 9.924 2.469 1.00 0.00 C ATOM 51 CD GLU A 4 -9.676 10.752 3.671 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.444 11.950 3.663 1.00 0.00 O ATOM 53 OE2 GLU A 4 -10.253 10.175 4.577 1.00 0.00 O ATOM 0 H GLU A 4 -8.308 7.748 0.943 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.283 10.298 0.763 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.769 8.472 3.154 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.264 10.136 3.371 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.281 10.519 1.558 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -9.871 9.063 2.335 1.00 0.00 H new ATOM 60 N GLN A 5 -4.994 8.222 1.859 1.00 0.00 N ATOM 61 CA GLN A 5 -3.530 8.133 2.137 1.00 0.00 C ATOM 62 C GLN A 5 -2.778 7.531 0.947 1.00 0.00 C ATOM 63 O GLN A 5 -1.572 7.635 0.854 1.00 0.00 O ATOM 64 CB GLN A 5 -3.305 7.255 3.368 1.00 0.00 C ATOM 65 CG GLN A 5 -2.166 7.835 4.208 1.00 0.00 C ATOM 66 CD GLN A 5 -2.271 7.306 5.639 1.00 0.00 C ATOM 67 OE1 GLN A 5 -3.337 6.926 6.081 1.00 0.00 O ATOM 68 NE2 GLN A 5 -1.203 7.266 6.387 1.00 0.00 N ATOM 0 H GLN A 5 -5.498 7.336 1.893 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.150 9.140 2.312 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.218 7.202 3.961 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.064 6.237 3.062 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.204 7.559 3.776 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.216 8.924 4.206 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.308 7.585 6.016 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.263 6.916 7.343 1.00 0.00 H new ATOM 77 N CYS A 6 -3.465 6.890 0.045 1.00 0.00 N ATOM 78 CA CYS A 6 -2.757 6.277 -1.116 1.00 0.00 C ATOM 79 C CYS A 6 -2.846 7.192 -2.343 1.00 0.00 C ATOM 80 O CYS A 6 -1.891 7.352 -3.075 1.00 0.00 O ATOM 81 CB CYS A 6 -3.395 4.926 -1.444 1.00 0.00 C ATOM 82 SG CYS A 6 -2.899 3.702 -0.202 1.00 0.00 S ATOM 0 H CYS A 6 -4.477 6.763 0.059 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.708 6.139 -0.855 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.481 5.020 -1.463 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.086 4.598 -2.436 1.00 0.00 H new ATOM 87 N CYS A 7 -3.983 7.782 -2.581 1.00 0.00 N ATOM 88 CA CYS A 7 -4.122 8.676 -3.769 1.00 0.00 C ATOM 89 C CYS A 7 -3.672 10.094 -3.412 1.00 0.00 C ATOM 90 O CYS A 7 -2.740 10.623 -3.982 1.00 0.00 O ATOM 91 CB CYS A 7 -5.585 8.723 -4.212 1.00 0.00 C ATOM 92 SG CYS A 7 -5.727 9.626 -5.778 1.00 0.00 S ATOM 0 H CYS A 7 -4.821 7.686 -2.008 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.501 8.285 -4.575 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.971 7.710 -4.330 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.190 9.208 -3.446 1.00 0.00 H new ATOM 97 N THR A 8 -4.340 10.718 -2.478 1.00 0.00 N ATOM 98 CA THR A 8 -3.963 12.107 -2.091 1.00 0.00 C ATOM 99 C THR A 8 -2.456 12.182 -1.870 1.00 0.00 C ATOM 100 O THR A 8 -1.851 13.229 -1.976 1.00 0.00 O ATOM 101 CB THR A 8 -4.691 12.493 -0.800 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.985 11.904 -0.797 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.821 14.014 -0.724 1.00 0.00 C ATOM 0 H THR A 8 -5.130 10.325 -1.967 1.00 0.00 H new ATOM 0 HA THR A 8 -4.247 12.796 -2.886 1.00 0.00 H new ATOM 0 HB THR A 8 -4.126 12.135 0.060 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.453 12.147 0.029 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.339 14.289 0.195 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.829 14.465 -0.730 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.388 14.374 -1.582 1.00 0.00 H new ATOM 111 N SER A 9 -1.852 11.073 -1.566 1.00 0.00 N ATOM 112 CA SER A 9 -0.380 11.063 -1.333 1.00 0.00 C ATOM 113 C SER A 9 0.134 9.628 -1.432 1.00 0.00 C ATOM 114 O SER A 9 -0.353 8.838 -2.214 1.00 0.00 O ATOM 115 CB SER A 9 -0.084 11.626 0.057 1.00 0.00 C ATOM 116 OG SER A 9 -0.343 10.627 1.034 1.00 0.00 O ATOM 0 H SER A 9 -2.313 10.168 -1.468 1.00 0.00 H new ATOM 0 HA SER A 9 0.118 11.678 -2.083 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.955 11.949 0.117 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.702 12.504 0.245 1.00 0.00 H new ATOM 0 HG SER A 9 -0.153 10.985 1.926 1.00 0.00 H new ATOM 122 N ILE A 10 1.118 9.281 -0.654 1.00 0.00 N ATOM 123 CA ILE A 10 1.658 7.899 -0.716 1.00 0.00 C ATOM 124 C ILE A 10 1.371 7.182 0.599 1.00 0.00 C ATOM 125 O ILE A 10 1.549 7.729 1.669 1.00 0.00 O ATOM 126 CB ILE A 10 3.167 7.949 -0.943 1.00 0.00 C ATOM 127 CG1 ILE A 10 3.466 8.874 -2.119 1.00 0.00 C ATOM 128 CG2 ILE A 10 3.686 6.544 -1.258 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.327 10.332 -1.673 1.00 0.00 C ATOM 0 H ILE A 10 1.571 9.896 0.022 1.00 0.00 H new ATOM 0 HA ILE A 10 1.183 7.363 -1.538 1.00 0.00 H new ATOM 0 HB ILE A 10 3.659 8.323 -0.045 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.474 8.691 -2.491 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.780 8.667 -2.941 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.763 6.582 -1.420 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.468 5.880 -0.422 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.197 6.169 -2.157 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.541 10.992 -2.514 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.311 10.510 -1.322 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.031 10.534 -0.865 1.00 0.00 H new ATOM 141 N CYS A 11 0.953 5.953 0.527 1.00 0.00 N ATOM 142 CA CYS A 11 0.681 5.194 1.778 1.00 0.00 C ATOM 143 C CYS A 11 1.896 4.321 2.084 1.00 0.00 C ATOM 144 O CYS A 11 2.918 4.425 1.438 1.00 0.00 O ATOM 145 CB CYS A 11 -0.579 4.317 1.643 1.00 0.00 C ATOM 146 SG CYS A 11 -0.890 3.884 -0.090 1.00 0.00 S ATOM 0 H CYS A 11 0.788 5.441 -0.340 1.00 0.00 H new ATOM 0 HA CYS A 11 0.502 5.898 2.590 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.458 3.408 2.232 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.440 4.848 2.049 1.00 0.00 H new ATOM 151 N SER A 12 1.807 3.470 3.064 1.00 0.00 N ATOM 152 CA SER A 12 2.977 2.612 3.400 1.00 0.00 C ATOM 153 C SER A 12 3.058 1.438 2.421 1.00 0.00 C ATOM 154 O SER A 12 2.057 0.881 2.016 1.00 0.00 O ATOM 155 CB SER A 12 2.829 2.080 4.824 1.00 0.00 C ATOM 156 OG SER A 12 3.752 2.749 5.675 1.00 0.00 O ATOM 0 H SER A 12 0.980 3.330 3.645 1.00 0.00 H new ATOM 0 HA SER A 12 3.889 3.205 3.326 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.810 2.237 5.179 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.012 1.006 4.844 1.00 0.00 H new ATOM 0 HG SER A 12 4.224 2.091 6.227 1.00 0.00 H new ATOM 162 N LEU A 13 4.248 1.063 2.034 1.00 0.00 N ATOM 163 CA LEU A 13 4.402 -0.071 1.080 1.00 0.00 C ATOM 164 C LEU A 13 3.799 -1.340 1.687 1.00 0.00 C ATOM 165 O LEU A 13 2.869 -1.911 1.153 1.00 0.00 O ATOM 166 CB LEU A 13 5.894 -0.293 0.795 1.00 0.00 C ATOM 167 CG LEU A 13 6.099 -1.586 -0.006 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.076 -2.786 0.942 1.00 0.00 C ATOM 169 CD2 LEU A 13 4.987 -1.740 -1.048 1.00 0.00 C ATOM 0 H LEU A 13 5.121 1.494 2.338 1.00 0.00 H new ATOM 0 HA LEU A 13 3.883 0.161 0.150 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.294 0.554 0.239 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.446 -0.348 1.733 1.00 0.00 H new ATOM 0 HG LEU A 13 7.062 -1.539 -0.514 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.222 -3.703 0.371 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.875 -2.685 1.677 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.115 -2.826 1.455 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.141 -2.660 -1.611 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.021 -1.780 -0.546 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.007 -0.890 -1.730 1.00 0.00 H new ATOM 181 N TYR A 14 4.317 -1.786 2.800 1.00 0.00 N ATOM 182 CA TYR A 14 3.764 -3.018 3.431 1.00 0.00 C ATOM 183 C TYR A 14 2.263 -2.844 3.629 1.00 0.00 C ATOM 184 O TYR A 14 1.491 -3.769 3.472 1.00 0.00 O ATOM 185 CB TYR A 14 4.436 -3.268 4.784 1.00 0.00 C ATOM 186 CG TYR A 14 4.810 -1.953 5.424 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.845 -1.210 6.119 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.124 -1.477 5.328 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.196 0.010 6.715 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.475 -0.258 5.923 1.00 0.00 C ATOM 191 CZ TYR A 14 5.511 0.484 6.617 1.00 0.00 C ATOM 192 OH TYR A 14 5.857 1.684 7.205 1.00 0.00 O ATOM 0 H TYR A 14 5.095 -1.353 3.297 1.00 0.00 H new ATOM 0 HA TYR A 14 3.956 -3.873 2.782 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.762 -3.822 5.438 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.326 -3.883 4.650 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.832 -1.577 6.195 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.868 -2.050 4.795 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.453 0.584 7.249 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.488 0.109 5.847 1.00 0.00 H new ATOM 0 HH TYR A 14 6.806 1.866 7.044 1.00 0.00 H new ATOM 202 N GLN A 15 1.848 -1.659 3.956 1.00 0.00 N ATOM 203 CA GLN A 15 0.392 -1.409 4.145 1.00 0.00 C ATOM 204 C GLN A 15 -0.276 -1.463 2.769 1.00 0.00 C ATOM 205 O GLN A 15 -1.379 -1.949 2.616 1.00 0.00 O ATOM 206 CB GLN A 15 0.196 -0.037 4.830 1.00 0.00 C ATOM 207 CG GLN A 15 -0.822 0.829 4.075 1.00 0.00 C ATOM 208 CD GLN A 15 -2.228 0.261 4.278 1.00 0.00 C ATOM 209 OE1 GLN A 15 -2.388 -0.907 4.572 1.00 0.00 O ATOM 210 NE2 GLN A 15 -3.260 1.045 4.133 1.00 0.00 N ATOM 0 H GLN A 15 2.451 -0.849 4.102 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.064 -2.163 4.787 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.142 -0.186 5.856 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.152 0.485 4.882 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.778 1.857 4.435 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.578 0.853 3.013 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.125 2.025 3.886 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.202 0.678 4.266 1.00 0.00 H new ATOM 219 N LEU A 16 0.405 -0.986 1.769 1.00 0.00 N ATOM 220 CA LEU A 16 -0.156 -1.020 0.391 1.00 0.00 C ATOM 221 C LEU A 16 -0.165 -2.471 -0.084 1.00 0.00 C ATOM 222 O LEU A 16 -0.982 -2.873 -0.889 1.00 0.00 O ATOM 223 CB LEU A 16 0.723 -0.161 -0.534 1.00 0.00 C ATOM 224 CG LEU A 16 0.561 -0.606 -1.991 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.956 0.538 -2.926 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.467 -1.808 -2.264 1.00 0.00 C ATOM 0 H LEU A 16 1.333 -0.571 1.846 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.171 -0.623 0.376 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.448 0.889 -0.435 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.768 -0.246 -0.235 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.479 -0.881 -2.166 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.840 0.218 -3.962 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.315 1.399 -2.738 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.995 0.813 -2.746 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.351 -2.123 -3.301 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.505 -1.529 -2.084 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.192 -2.629 -1.602 1.00 0.00 H new ATOM 238 N GLU A 17 0.739 -3.259 0.420 1.00 0.00 N ATOM 239 CA GLU A 17 0.794 -4.688 0.013 1.00 0.00 C ATOM 240 C GLU A 17 -0.304 -5.458 0.740 1.00 0.00 C ATOM 241 O GLU A 17 -0.854 -6.412 0.228 1.00 0.00 O ATOM 242 CB GLU A 17 2.161 -5.271 0.370 1.00 0.00 C ATOM 243 CG GLU A 17 2.124 -6.791 0.215 1.00 0.00 C ATOM 244 CD GLU A 17 1.811 -7.435 1.566 1.00 0.00 C ATOM 245 OE1 GLU A 17 1.706 -6.707 2.539 1.00 0.00 O ATOM 246 OE2 GLU A 17 1.680 -8.648 1.605 1.00 0.00 O ATOM 0 H GLU A 17 1.445 -2.974 1.099 1.00 0.00 H new ATOM 0 HA GLU A 17 0.643 -4.770 -1.063 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.929 -4.848 -0.277 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.425 -5.006 1.394 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.369 -7.074 -0.518 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.082 -7.152 -0.159 1.00 0.00 H new ATOM 253 N ASN A 18 -0.642 -5.038 1.922 1.00 0.00 N ATOM 254 CA ASN A 18 -1.725 -5.730 2.671 1.00 0.00 C ATOM 255 C ASN A 18 -3.012 -5.616 1.859 1.00 0.00 C ATOM 256 O ASN A 18 -3.964 -6.345 2.062 1.00 0.00 O ATOM 257 CB ASN A 18 -1.918 -5.057 4.027 1.00 0.00 C ATOM 258 CG ASN A 18 -1.630 -6.064 5.142 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.609 -5.990 5.795 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.496 -7.011 5.387 1.00 0.00 N ATOM 0 H ASN A 18 -0.217 -4.246 2.404 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.467 -6.777 2.828 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.252 -4.199 4.117 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.937 -4.681 4.116 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.315 -7.689 6.127 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.353 -7.072 4.838 1.00 0.00 H new ATOM 267 N TYR A 19 -3.036 -4.695 0.938 1.00 0.00 N ATOM 268 CA TYR A 19 -4.240 -4.497 0.087 1.00 0.00 C ATOM 269 C TYR A 19 -4.607 -5.808 -0.616 1.00 0.00 C ATOM 270 O TYR A 19 -5.695 -5.957 -1.133 1.00 0.00 O ATOM 271 CB TYR A 19 -3.938 -3.408 -0.952 1.00 0.00 C ATOM 272 CG TYR A 19 -3.880 -2.052 -0.275 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.947 -1.952 1.124 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.761 -0.891 -1.051 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.897 -0.696 1.742 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.710 0.365 -0.432 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.777 0.463 0.963 1.00 0.00 C ATOM 278 OH TYR A 19 -3.729 1.700 1.572 1.00 0.00 O ATOM 0 H TYR A 19 -2.262 -4.063 0.736 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.083 -4.190 0.707 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.990 -3.618 -1.447 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.707 -3.406 -1.724 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.037 -2.845 1.725 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.709 -0.965 -2.127 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.951 -0.621 2.818 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.619 1.259 -1.032 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.138 2.293 1.062 1.00 0.00 H new ATOM 288 N CYS A 20 -3.714 -6.761 -0.633 1.00 0.00 N ATOM 289 CA CYS A 20 -4.026 -8.059 -1.297 1.00 0.00 C ATOM 290 C CYS A 20 -5.311 -8.634 -0.713 1.00 0.00 C ATOM 291 O CYS A 20 -6.069 -7.960 -0.046 1.00 0.00 O ATOM 292 CB CYS A 20 -2.891 -9.054 -1.053 1.00 0.00 C ATOM 293 SG CYS A 20 -2.506 -9.931 -2.588 1.00 0.00 S ATOM 0 H CYS A 20 -2.785 -6.697 -0.217 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.143 -7.888 -2.367 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.007 -8.530 -0.691 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.179 -9.766 -0.279 1.00 0.00 H new ATOM 298 N ASN A 21 -5.553 -9.884 -0.958 1.00 0.00 N ATOM 299 CA ASN A 21 -6.786 -10.526 -0.422 1.00 0.00 C ATOM 300 C ASN A 21 -6.664 -12.047 -0.536 1.00 0.00 C ATOM 301 O ASN A 21 -6.972 -12.568 -1.595 1.00 0.00 O ATOM 302 CB ASN A 21 -7.997 -10.042 -1.223 1.00 0.00 C ATOM 303 CG ASN A 21 -9.200 -9.891 -0.291 1.00 0.00 C ATOM 304 OD1 ASN A 21 -9.317 -10.596 0.691 1.00 0.00 O ATOM 305 ND2 ASN A 21 -10.108 -8.991 -0.559 1.00 0.00 N ATOM 306 OXT ASN A 21 -6.264 -12.664 0.437 1.00 0.00 O ATOM 0 H ASN A 21 -4.950 -10.496 -1.508 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.913 -10.256 0.626 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.772 -9.089 -1.701 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -8.227 -10.751 -2.018 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -10.914 -8.881 0.056 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -10.011 -8.398 -1.383 1.00 0.00 H new ATOM 314 N PHE B 1 7.471 1.094 -6.759 1.00 0.00 N ATOM 315 CA PHE B 1 6.474 1.986 -6.104 1.00 0.00 C ATOM 316 C PHE B 1 7.200 3.119 -5.376 1.00 0.00 C ATOM 317 O PHE B 1 7.536 3.010 -4.213 1.00 0.00 O ATOM 318 CB PHE B 1 5.654 1.175 -5.098 1.00 0.00 C ATOM 319 CG PHE B 1 6.549 0.163 -4.425 1.00 0.00 C ATOM 320 CD1 PHE B 1 7.229 0.502 -3.249 1.00 0.00 C ATOM 321 CD2 PHE B 1 6.699 -1.115 -4.979 1.00 0.00 C ATOM 322 CE1 PHE B 1 8.059 -0.438 -2.624 1.00 0.00 C ATOM 323 CE2 PHE B 1 7.529 -2.055 -4.356 1.00 0.00 C ATOM 324 CZ PHE B 1 8.210 -1.717 -3.178 1.00 0.00 C ATOM 0 H1 PHE B 1 7.083 0.741 -7.657 1.00 0.00 H new ATOM 0 H2 PHE B 1 8.345 1.627 -6.945 1.00 0.00 H new ATOM 0 H3 PHE B 1 7.682 0.291 -6.133 1.00 0.00 H new ATOM 0 HA PHE B 1 5.812 2.409 -6.859 1.00 0.00 H new ATOM 0 HB2 PHE B 1 5.211 1.838 -4.354 1.00 0.00 H new ATOM 0 HB3 PHE B 1 4.832 0.670 -5.605 1.00 0.00 H new ATOM 0 HD1 PHE B 1 7.114 1.488 -2.824 1.00 0.00 H new ATOM 0 HD2 PHE B 1 6.174 -1.375 -5.887 1.00 0.00 H new ATOM 0 HE1 PHE B 1 8.582 -0.177 -1.716 1.00 0.00 H new ATOM 0 HE2 PHE B 1 7.645 -3.040 -4.783 1.00 0.00 H new ATOM 0 HZ PHE B 1 8.851 -2.442 -2.698 1.00 0.00 H new ATOM 336 N VAL B 2 7.445 4.208 -6.052 1.00 0.00 N ATOM 337 CA VAL B 2 8.148 5.348 -5.399 1.00 0.00 C ATOM 338 C VAL B 2 7.138 6.164 -4.582 1.00 0.00 C ATOM 339 O VAL B 2 5.961 5.868 -4.568 1.00 0.00 O ATOM 340 CB VAL B 2 8.798 6.226 -6.475 1.00 0.00 C ATOM 341 CG1 VAL B 2 7.755 7.157 -7.102 1.00 0.00 C ATOM 342 CG2 VAL B 2 9.915 7.059 -5.844 1.00 0.00 C ATOM 0 H VAL B 2 7.189 4.357 -7.028 1.00 0.00 H new ATOM 0 HA VAL B 2 8.924 4.975 -4.731 1.00 0.00 H new ATOM 0 HB VAL B 2 9.212 5.586 -7.254 1.00 0.00 H new ATOM 0 HG11 VAL B 2 8.230 7.775 -7.864 1.00 0.00 H new ATOM 0 HG12 VAL B 2 6.964 6.562 -7.558 1.00 0.00 H new ATOM 0 HG13 VAL B 2 7.328 7.797 -6.330 1.00 0.00 H new ATOM 0 HG21 VAL B 2 10.378 7.684 -6.607 1.00 0.00 H new ATOM 0 HG22 VAL B 2 9.499 7.692 -5.060 1.00 0.00 H new ATOM 0 HG23 VAL B 2 10.665 6.395 -5.414 1.00 0.00 H new ATOM 352 N ASN B 3 7.584 7.186 -3.899 1.00 0.00 N ATOM 353 CA ASN B 3 6.636 8.004 -3.088 1.00 0.00 C ATOM 354 C ASN B 3 6.224 9.254 -3.871 1.00 0.00 C ATOM 355 O ASN B 3 6.857 10.288 -3.788 1.00 0.00 O ATOM 356 CB ASN B 3 7.302 8.425 -1.775 1.00 0.00 C ATOM 357 CG ASN B 3 8.011 7.223 -1.150 1.00 0.00 C ATOM 358 OD1 ASN B 3 7.621 6.093 -1.363 1.00 0.00 O ATOM 359 ND2 ASN B 3 9.047 7.422 -0.379 1.00 0.00 N ATOM 0 H ASN B 3 8.558 7.488 -3.868 1.00 0.00 H new ATOM 0 HA ASN B 3 5.752 7.405 -2.870 1.00 0.00 H new ATOM 0 HB2 ASN B 3 8.017 9.226 -1.959 1.00 0.00 H new ATOM 0 HB3 ASN B 3 6.554 8.817 -1.086 1.00 0.00 H new ATOM 0 HD21 ASN B 3 9.528 6.628 0.044 1.00 0.00 H new ATOM 0 HD22 ASN B 3 9.375 8.371 -0.200 1.00 0.00 H new ATOM 366 N GLN B 4 5.162 9.169 -4.623 1.00 0.00 N ATOM 367 CA GLN B 4 4.702 10.352 -5.403 1.00 0.00 C ATOM 368 C GLN B 4 3.232 10.159 -5.786 1.00 0.00 C ATOM 369 O GLN B 4 2.896 10.042 -6.948 1.00 0.00 O ATOM 370 CB GLN B 4 5.545 10.483 -6.673 1.00 0.00 C ATOM 371 CG GLN B 4 5.794 11.962 -6.976 1.00 0.00 C ATOM 372 CD GLN B 4 6.519 12.090 -8.315 1.00 0.00 C ATOM 373 OE1 GLN B 4 6.297 13.029 -9.053 1.00 0.00 O ATOM 374 NE2 GLN B 4 7.385 11.178 -8.665 1.00 0.00 N ATOM 0 H GLN B 4 4.592 8.330 -4.731 1.00 0.00 H new ATOM 0 HA GLN B 4 4.810 11.254 -4.801 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.494 9.963 -6.546 1.00 0.00 H new ATOM 0 HB3 GLN B 4 5.033 10.011 -7.511 1.00 0.00 H new ATOM 0 HG2 GLN B 4 4.848 12.502 -7.009 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.390 12.412 -6.182 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.573 10.389 -8.047 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.874 11.255 -9.557 1.00 0.00 H new ATOM 383 N HIS B 5 2.355 10.119 -4.818 1.00 0.00 N ATOM 384 CA HIS B 5 0.908 9.923 -5.122 1.00 0.00 C ATOM 385 C HIS B 5 0.725 8.583 -5.843 1.00 0.00 C ATOM 386 O HIS B 5 1.485 8.232 -6.724 1.00 0.00 O ATOM 387 CB HIS B 5 0.412 11.067 -6.006 1.00 0.00 C ATOM 388 CG HIS B 5 0.371 12.331 -5.191 1.00 0.00 C ATOM 389 ND1 HIS B 5 1.381 13.268 -5.264 1.00 0.00 N ATOM 390 CD2 HIS B 5 -0.547 12.790 -4.285 1.00 0.00 C ATOM 391 CE1 HIS B 5 1.055 14.252 -4.414 1.00 0.00 C ATOM 392 NE2 HIS B 5 -0.116 14.003 -3.792 1.00 0.00 N ATOM 0 H HIS B 5 2.580 10.214 -3.828 1.00 0.00 H new ATOM 0 HA HIS B 5 0.332 9.917 -4.197 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.072 11.193 -6.864 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -0.579 10.838 -6.397 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -1.459 12.285 -4.003 1.00 0.00 H new ATOM 0 HE1 HIS B 5 1.655 15.134 -4.248 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -0.584 14.590 -3.101 1.00 0.00 H new ATOM 400 N LEU B 6 -0.262 7.819 -5.466 1.00 0.00 N ATOM 401 CA LEU B 6 -0.463 6.498 -6.125 1.00 0.00 C ATOM 402 C LEU B 6 -1.889 6.386 -6.659 1.00 0.00 C ATOM 403 O LEU B 6 -2.113 6.183 -7.837 1.00 0.00 O ATOM 404 CB LEU B 6 -0.219 5.372 -5.114 1.00 0.00 C ATOM 405 CG LEU B 6 0.802 5.816 -4.063 1.00 0.00 C ATOM 406 CD1 LEU B 6 0.680 4.918 -2.834 1.00 0.00 C ATOM 407 CD2 LEU B 6 2.215 5.697 -4.641 1.00 0.00 C ATOM 0 H LEU B 6 -0.935 8.050 -4.735 1.00 0.00 H new ATOM 0 HA LEU B 6 0.241 6.411 -6.953 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -1.156 5.100 -4.629 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.143 4.483 -5.630 1.00 0.00 H new ATOM 0 HG LEU B 6 0.611 6.852 -3.782 1.00 0.00 H new ATOM 0 HD11 LEU B 6 1.405 5.230 -2.082 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -0.326 4.998 -2.423 1.00 0.00 H new ATOM 0 HD13 LEU B 6 0.874 3.884 -3.118 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.942 6.013 -3.893 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.408 4.661 -4.920 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.302 6.332 -5.523 1.00 0.00 H new ATOM 419 N CYS B 7 -2.846 6.495 -5.791 1.00 0.00 N ATOM 420 CA CYS B 7 -4.272 6.386 -6.212 1.00 0.00 C ATOM 421 C CYS B 7 -4.579 4.948 -6.642 1.00 0.00 C ATOM 422 O CYS B 7 -3.850 4.027 -6.334 1.00 0.00 O ATOM 423 CB CYS B 7 -4.548 7.342 -7.374 1.00 0.00 C ATOM 424 SG CYS B 7 -4.136 9.030 -6.871 1.00 0.00 S ATOM 0 H CYS B 7 -2.705 6.657 -4.794 1.00 0.00 H new ATOM 0 HA CYS B 7 -4.911 6.653 -5.371 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.957 7.055 -8.244 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -5.596 7.283 -7.667 1.00 0.00 H new ATOM 429 N GLY B 8 -5.668 4.751 -7.335 1.00 0.00 N ATOM 430 CA GLY B 8 -6.048 3.375 -7.771 1.00 0.00 C ATOM 431 C GLY B 8 -4.967 2.773 -8.674 1.00 0.00 C ATOM 432 O GLY B 8 -4.266 1.858 -8.289 1.00 0.00 O ATOM 0 H GLY B 8 -6.314 5.487 -7.620 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -6.194 2.739 -6.898 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -6.998 3.407 -8.305 1.00 0.00 H new ATOM 436 N SER B 9 -4.847 3.264 -9.878 1.00 0.00 N ATOM 437 CA SER B 9 -3.834 2.711 -10.825 1.00 0.00 C ATOM 438 C SER B 9 -2.536 2.368 -10.089 1.00 0.00 C ATOM 439 O SER B 9 -2.155 1.217 -10.004 1.00 0.00 O ATOM 440 CB SER B 9 -3.541 3.734 -11.918 1.00 0.00 C ATOM 441 OG SER B 9 -3.657 5.045 -11.381 1.00 0.00 O ATOM 0 H SER B 9 -5.410 4.029 -10.249 1.00 0.00 H new ATOM 0 HA SER B 9 -4.237 1.801 -11.269 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.538 3.580 -12.316 1.00 0.00 H new ATOM 0 HB3 SER B 9 -4.237 3.606 -12.747 1.00 0.00 H new ATOM 0 HG SER B 9 -3.467 5.703 -12.082 1.00 0.00 H new ATOM 447 N ASP B 10 -1.844 3.342 -9.562 1.00 0.00 N ATOM 448 CA ASP B 10 -0.574 3.028 -8.851 1.00 0.00 C ATOM 449 C ASP B 10 -0.816 1.862 -7.908 1.00 0.00 C ATOM 450 O ASP B 10 -0.100 0.886 -7.918 1.00 0.00 O ATOM 451 CB ASP B 10 -0.101 4.243 -8.066 1.00 0.00 C ATOM 452 CG ASP B 10 0.043 5.431 -9.019 1.00 0.00 C ATOM 453 OD1 ASP B 10 -0.838 5.613 -9.843 1.00 0.00 O ATOM 454 OD2 ASP B 10 1.033 6.135 -8.911 1.00 0.00 O ATOM 0 H ASP B 10 -2.100 4.329 -9.592 1.00 0.00 H new ATOM 0 HA ASP B 10 0.196 2.763 -9.575 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -0.813 4.480 -7.275 1.00 0.00 H new ATOM 0 HB3 ASP B 10 0.853 4.031 -7.583 1.00 0.00 H new ATOM 459 N LEU B 11 -1.836 1.938 -7.113 1.00 0.00 N ATOM 460 CA LEU B 11 -2.131 0.804 -6.203 1.00 0.00 C ATOM 461 C LEU B 11 -2.112 -0.464 -7.051 1.00 0.00 C ATOM 462 O LEU B 11 -1.116 -1.155 -7.127 1.00 0.00 O ATOM 463 CB LEU B 11 -3.522 0.999 -5.573 1.00 0.00 C ATOM 464 CG LEU B 11 -3.407 1.621 -4.168 1.00 0.00 C ATOM 465 CD1 LEU B 11 -2.154 2.494 -4.066 1.00 0.00 C ATOM 466 CD2 LEU B 11 -4.640 2.490 -3.898 1.00 0.00 C ATOM 0 H LEU B 11 -2.476 2.730 -7.052 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.398 0.741 -5.399 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -4.128 1.642 -6.211 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -4.035 0.039 -5.509 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.341 0.817 -3.435 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.091 2.924 -3.067 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.270 1.885 -4.256 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.208 3.295 -4.803 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.563 2.932 -2.905 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -4.697 3.282 -4.644 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -5.538 1.874 -3.952 1.00 0.00 H new ATOM 478 N VAL B 12 -3.206 -0.751 -7.694 1.00 0.00 N ATOM 479 CA VAL B 12 -3.289 -1.958 -8.579 1.00 0.00 C ATOM 480 C VAL B 12 -1.934 -2.169 -9.269 1.00 0.00 C ATOM 481 O VAL B 12 -1.525 -3.285 -9.526 1.00 0.00 O ATOM 482 CB VAL B 12 -4.424 -1.777 -9.629 1.00 0.00 C ATOM 483 CG1 VAL B 12 -4.892 -0.321 -9.664 1.00 0.00 C ATOM 484 CG2 VAL B 12 -3.946 -2.164 -11.037 1.00 0.00 C ATOM 0 H VAL B 12 -4.061 -0.197 -7.648 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.524 -2.838 -7.980 1.00 0.00 H new ATOM 0 HB VAL B 12 -5.245 -2.430 -9.333 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.686 -0.212 -10.403 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.269 -0.036 -8.682 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.055 0.324 -9.932 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.761 -2.027 -11.748 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.105 -1.532 -11.322 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.633 -3.208 -11.041 1.00 0.00 H new ATOM 494 N GLU B 13 -1.229 -1.108 -9.549 1.00 0.00 N ATOM 495 CA GLU B 13 0.105 -1.258 -10.194 1.00 0.00 C ATOM 496 C GLU B 13 1.073 -1.798 -9.142 1.00 0.00 C ATOM 497 O GLU B 13 1.578 -2.898 -9.254 1.00 0.00 O ATOM 498 CB GLU B 13 0.591 0.100 -10.708 1.00 0.00 C ATOM 499 CG GLU B 13 -0.266 0.533 -11.900 1.00 0.00 C ATOM 500 CD GLU B 13 0.616 0.682 -13.141 1.00 0.00 C ATOM 501 OE1 GLU B 13 1.079 -0.331 -13.640 1.00 0.00 O ATOM 502 OE2 GLU B 13 0.815 1.807 -13.570 1.00 0.00 O ATOM 0 H GLU B 13 -1.517 -0.148 -9.360 1.00 0.00 H new ATOM 0 HA GLU B 13 0.046 -1.942 -11.041 1.00 0.00 H new ATOM 0 HB2 GLU B 13 0.530 0.844 -9.914 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.638 0.035 -11.004 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -1.049 -0.203 -12.084 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.763 1.478 -11.679 1.00 0.00 H new ATOM 509 N ALA B 14 1.306 -1.048 -8.099 1.00 0.00 N ATOM 510 CA ALA B 14 2.203 -1.536 -7.020 1.00 0.00 C ATOM 511 C ALA B 14 1.633 -2.856 -6.517 1.00 0.00 C ATOM 512 O ALA B 14 2.315 -3.857 -6.420 1.00 0.00 O ATOM 513 CB ALA B 14 2.233 -0.517 -5.876 1.00 0.00 C ATOM 0 H ALA B 14 0.913 -0.119 -7.950 1.00 0.00 H new ATOM 0 HA ALA B 14 3.219 -1.671 -7.391 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.892 -0.877 -5.085 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.602 0.438 -6.249 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.227 -0.387 -5.478 1.00 0.00 H new ATOM 519 N LEU B 15 0.365 -2.858 -6.221 1.00 0.00 N ATOM 520 CA LEU B 15 -0.299 -4.102 -5.749 1.00 0.00 C ATOM 521 C LEU B 15 0.016 -5.225 -6.733 1.00 0.00 C ATOM 522 O LEU B 15 0.103 -6.382 -6.373 1.00 0.00 O ATOM 523 CB LEU B 15 -1.815 -3.882 -5.698 1.00 0.00 C ATOM 524 CG LEU B 15 -2.210 -3.293 -4.340 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.603 -1.903 -4.177 1.00 0.00 C ATOM 526 CD2 LEU B 15 -3.728 -3.166 -4.262 1.00 0.00 C ATOM 0 H LEU B 15 -0.245 -2.043 -6.287 1.00 0.00 H new ATOM 0 HA LEU B 15 0.061 -4.364 -4.754 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.121 -3.209 -6.499 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -2.334 -4.827 -5.860 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.843 -3.952 -3.553 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.889 -1.492 -3.209 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.517 -1.971 -4.235 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.969 -1.251 -4.970 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -4.009 -2.747 -3.296 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -4.080 -2.510 -5.058 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -4.182 -4.150 -4.376 1.00 0.00 H new ATOM 538 N TYR B 16 0.190 -4.882 -7.977 1.00 0.00 N ATOM 539 CA TYR B 16 0.505 -5.913 -9.002 1.00 0.00 C ATOM 540 C TYR B 16 1.953 -6.369 -8.829 1.00 0.00 C ATOM 541 O TYR B 16 2.339 -7.436 -9.263 1.00 0.00 O ATOM 542 CB TYR B 16 0.318 -5.318 -10.400 1.00 0.00 C ATOM 543 CG TYR B 16 -1.005 -5.769 -10.970 1.00 0.00 C ATOM 544 CD1 TYR B 16 -1.375 -7.119 -10.896 1.00 0.00 C ATOM 545 CD2 TYR B 16 -1.863 -4.839 -11.570 1.00 0.00 C ATOM 546 CE1 TYR B 16 -2.603 -7.537 -11.424 1.00 0.00 C ATOM 547 CE2 TYR B 16 -3.091 -5.258 -12.098 1.00 0.00 C ATOM 548 CZ TYR B 16 -3.461 -6.606 -12.024 1.00 0.00 C ATOM 549 OH TYR B 16 -4.672 -7.019 -12.544 1.00 0.00 O ATOM 0 H TYR B 16 0.127 -3.927 -8.330 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.163 -6.766 -8.881 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.352 -4.230 -10.350 1.00 0.00 H new ATOM 0 HB3 TYR B 16 1.133 -5.633 -11.052 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -0.714 -7.836 -10.432 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -1.578 -3.799 -11.626 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -2.889 -8.577 -11.369 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.752 -4.541 -12.562 1.00 0.00 H new ATOM 0 HH TYR B 16 -5.145 -6.249 -12.922 1.00 0.00 H new ATOM 559 N LEU B 17 2.758 -5.565 -8.194 1.00 0.00 N ATOM 560 CA LEU B 17 4.184 -5.946 -7.985 1.00 0.00 C ATOM 561 C LEU B 17 4.395 -6.357 -6.532 1.00 0.00 C ATOM 562 O LEU B 17 5.288 -7.114 -6.211 1.00 0.00 O ATOM 563 CB LEU B 17 5.088 -4.753 -8.296 1.00 0.00 C ATOM 564 CG LEU B 17 4.914 -4.350 -9.757 1.00 0.00 C ATOM 565 CD1 LEU B 17 5.224 -2.860 -9.909 1.00 0.00 C ATOM 566 CD2 LEU B 17 5.876 -5.165 -10.623 1.00 0.00 C ATOM 0 H LEU B 17 2.491 -4.659 -7.810 1.00 0.00 H new ATOM 0 HA LEU B 17 4.430 -6.777 -8.646 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.839 -3.915 -7.645 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.129 -5.011 -8.100 1.00 0.00 H new ATOM 0 HG LEU B 17 3.889 -4.542 -10.074 1.00 0.00 H new ATOM 0 HD11 LEU B 17 5.101 -2.567 -10.952 1.00 0.00 H new ATOM 0 HD12 LEU B 17 4.542 -2.281 -9.287 1.00 0.00 H new ATOM 0 HD13 LEU B 17 6.251 -2.668 -9.597 1.00 0.00 H new ATOM 0 HD21 LEU B 17 5.755 -4.880 -11.668 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.902 -4.970 -10.310 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.658 -6.227 -10.509 1.00 0.00 H new ATOM 578 N VAL B 18 3.584 -5.852 -5.651 1.00 0.00 N ATOM 579 CA VAL B 18 3.741 -6.202 -4.216 1.00 0.00 C ATOM 580 C VAL B 18 3.095 -7.562 -3.946 1.00 0.00 C ATOM 581 O VAL B 18 3.512 -8.300 -3.075 1.00 0.00 O ATOM 582 CB VAL B 18 3.075 -5.123 -3.350 1.00 0.00 C ATOM 583 CG1 VAL B 18 3.340 -3.748 -3.963 1.00 0.00 C ATOM 584 CG2 VAL B 18 1.563 -5.362 -3.287 1.00 0.00 C ATOM 0 H VAL B 18 2.819 -5.212 -5.862 1.00 0.00 H new ATOM 0 HA VAL B 18 4.801 -6.256 -3.967 1.00 0.00 H new ATOM 0 HB VAL B 18 3.489 -5.167 -2.343 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.868 -2.980 -3.350 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.414 -3.570 -4.005 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.926 -3.713 -4.971 1.00 0.00 H new ATOM 0 HG21 VAL B 18 1.098 -4.592 -2.671 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.146 -5.322 -4.293 1.00 0.00 H new ATOM 0 HG23 VAL B 18 1.367 -6.342 -2.852 1.00 0.00 H new ATOM 594 N CYS B 19 2.075 -7.888 -4.682 1.00 0.00 N ATOM 595 CA CYS B 19 1.386 -9.193 -4.473 1.00 0.00 C ATOM 596 C CYS B 19 1.408 -10.006 -5.767 1.00 0.00 C ATOM 597 O CYS B 19 1.363 -11.221 -5.751 1.00 0.00 O ATOM 598 CB CYS B 19 -0.063 -8.934 -4.056 1.00 0.00 C ATOM 599 SG CYS B 19 -0.486 -9.976 -2.640 1.00 0.00 S ATOM 0 H CYS B 19 1.685 -7.306 -5.423 1.00 0.00 H new ATOM 0 HA CYS B 19 1.900 -9.754 -3.692 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -0.195 -7.883 -3.799 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -0.734 -9.145 -4.888 1.00 0.00 H new ATOM 604 N GLY B 20 1.475 -9.347 -6.886 1.00 0.00 N ATOM 605 CA GLY B 20 1.496 -10.081 -8.185 1.00 0.00 C ATOM 606 C GLY B 20 0.061 -10.372 -8.629 1.00 0.00 C ATOM 607 O GLY B 20 -0.402 -9.872 -9.635 1.00 0.00 O ATOM 0 H GLY B 20 1.516 -8.331 -6.961 1.00 0.00 H new ATOM 0 HA2 GLY B 20 2.009 -9.488 -8.942 1.00 0.00 H new ATOM 0 HA3 GLY B 20 2.052 -11.013 -8.080 1.00 0.00 H new ATOM 611 N GLU B 21 -0.649 -11.175 -7.884 1.00 0.00 N ATOM 612 CA GLU B 21 -2.053 -11.493 -8.263 1.00 0.00 C ATOM 613 C GLU B 21 -2.783 -12.102 -7.058 1.00 0.00 C ATOM 614 O GLU B 21 -3.141 -11.406 -6.128 1.00 0.00 O ATOM 615 CB GLU B 21 -2.055 -12.481 -9.433 1.00 0.00 C ATOM 616 CG GLU B 21 -0.894 -13.465 -9.273 1.00 0.00 C ATOM 617 CD GLU B 21 -1.238 -14.778 -9.978 1.00 0.00 C ATOM 618 OE1 GLU B 21 -2.376 -14.923 -10.395 1.00 0.00 O ATOM 619 OE2 GLU B 21 -0.358 -15.615 -10.092 1.00 0.00 O ATOM 0 H GLU B 21 -0.317 -11.624 -7.030 1.00 0.00 H new ATOM 0 HA GLU B 21 -2.566 -10.581 -8.567 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -3.001 -13.021 -9.465 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -1.963 -11.944 -10.377 1.00 0.00 H new ATOM 0 HG2 GLU B 21 0.017 -13.041 -9.695 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -0.701 -13.647 -8.216 1.00 0.00 H new ATOM 626 N ARG B 22 -3.015 -13.390 -7.062 1.00 0.00 N ATOM 627 CA ARG B 22 -3.726 -14.020 -5.916 1.00 0.00 C ATOM 628 C ARG B 22 -5.025 -13.259 -5.658 1.00 0.00 C ATOM 629 O ARG B 22 -5.577 -13.296 -4.576 1.00 0.00 O ATOM 630 CB ARG B 22 -2.843 -13.966 -4.667 1.00 0.00 C ATOM 631 CG ARG B 22 -3.409 -14.907 -3.602 1.00 0.00 C ATOM 632 CD ARG B 22 -3.344 -16.350 -4.107 1.00 0.00 C ATOM 633 NE ARG B 22 -3.328 -17.281 -2.944 1.00 0.00 N ATOM 634 CZ ARG B 22 -2.218 -17.491 -2.293 1.00 0.00 C ATOM 635 NH1 ARG B 22 -1.184 -17.994 -2.912 1.00 0.00 N ATOM 636 NH2 ARG B 22 -2.142 -17.201 -1.023 1.00 0.00 N ATOM 0 H ARG B 22 -2.742 -14.029 -7.809 1.00 0.00 H new ATOM 0 HA ARG B 22 -3.948 -15.061 -6.150 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -1.822 -14.255 -4.917 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -2.801 -12.947 -4.282 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -2.842 -14.809 -2.677 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -4.440 -14.637 -3.374 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -4.202 -16.563 -4.745 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -2.451 -16.494 -4.715 1.00 0.00 H new ATOM 0 HE ARG B 22 -4.185 -17.754 -2.657 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -1.245 -18.222 -3.904 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -0.315 -18.158 -2.403 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -2.951 -16.810 -0.540 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -1.274 -17.365 -0.513 1.00 0.00 H new ATOM 650 N GLY B 23 -5.516 -12.567 -6.648 1.00 0.00 N ATOM 651 CA GLY B 23 -6.780 -11.799 -6.471 1.00 0.00 C ATOM 652 C GLY B 23 -6.570 -10.687 -5.442 1.00 0.00 C ATOM 653 O GLY B 23 -7.177 -10.681 -4.389 1.00 0.00 O ATOM 0 H GLY B 23 -5.095 -12.500 -7.575 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -7.093 -11.371 -7.424 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -7.578 -12.465 -6.143 1.00 0.00 H new ATOM 657 N PHE B 24 -5.718 -9.743 -5.738 1.00 0.00 N ATOM 658 CA PHE B 24 -5.477 -8.632 -4.775 1.00 0.00 C ATOM 659 C PHE B 24 -6.589 -7.592 -4.923 1.00 0.00 C ATOM 660 O PHE B 24 -7.352 -7.618 -5.870 1.00 0.00 O ATOM 661 CB PHE B 24 -4.108 -7.995 -5.057 1.00 0.00 C ATOM 662 CG PHE B 24 -4.214 -6.976 -6.173 1.00 0.00 C ATOM 663 CD1 PHE B 24 -4.746 -5.705 -5.912 1.00 0.00 C ATOM 664 CD2 PHE B 24 -3.776 -7.299 -7.465 1.00 0.00 C ATOM 665 CE1 PHE B 24 -4.839 -4.759 -6.942 1.00 0.00 C ATOM 666 CE2 PHE B 24 -3.870 -6.352 -8.495 1.00 0.00 C ATOM 667 CZ PHE B 24 -4.401 -5.082 -8.233 1.00 0.00 C ATOM 0 H PHE B 24 -5.180 -9.694 -6.603 1.00 0.00 H new ATOM 0 HA PHE B 24 -5.480 -9.016 -3.755 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -3.731 -7.515 -4.154 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -3.390 -8.768 -5.330 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -5.084 -5.455 -4.917 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.366 -8.278 -7.667 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.249 -3.780 -6.740 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.533 -6.602 -9.490 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.473 -4.352 -9.026 1.00 0.00 H new ATOM 677 N PHE B 25 -6.694 -6.676 -4.000 1.00 0.00 N ATOM 678 CA PHE B 25 -7.766 -5.651 -4.111 1.00 0.00 C ATOM 679 C PHE B 25 -7.362 -4.377 -3.366 1.00 0.00 C ATOM 680 O PHE B 25 -6.378 -4.339 -2.654 1.00 0.00 O ATOM 681 CB PHE B 25 -9.059 -6.205 -3.510 1.00 0.00 C ATOM 682 CG PHE B 25 -10.231 -5.741 -4.337 1.00 0.00 C ATOM 683 CD1 PHE B 25 -10.215 -5.910 -5.728 1.00 0.00 C ATOM 684 CD2 PHE B 25 -11.333 -5.144 -3.715 1.00 0.00 C ATOM 685 CE1 PHE B 25 -11.303 -5.479 -6.497 1.00 0.00 C ATOM 686 CE2 PHE B 25 -12.421 -4.712 -4.484 1.00 0.00 C ATOM 687 CZ PHE B 25 -12.407 -4.880 -5.875 1.00 0.00 C ATOM 0 H PHE B 25 -6.090 -6.594 -3.182 1.00 0.00 H new ATOM 0 HA PHE B 25 -7.920 -5.410 -5.163 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.025 -7.294 -3.486 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -9.169 -5.866 -2.480 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -9.364 -6.372 -6.207 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -11.345 -5.016 -2.643 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -11.291 -5.608 -7.569 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -13.271 -4.249 -4.005 1.00 0.00 H new ATOM 0 HZ PHE B 25 -13.247 -4.548 -6.468 1.00 0.00 H new ATOM 697 N TYR B 26 -8.127 -3.334 -3.530 1.00 0.00 N ATOM 698 CA TYR B 26 -7.817 -2.048 -2.844 1.00 0.00 C ATOM 699 C TYR B 26 -9.025 -1.125 -2.981 1.00 0.00 C ATOM 700 O TYR B 26 -9.310 -0.612 -4.045 1.00 0.00 O ATOM 701 CB TYR B 26 -6.603 -1.395 -3.501 1.00 0.00 C ATOM 702 CG TYR B 26 -6.886 -1.184 -4.967 1.00 0.00 C ATOM 703 CD1 TYR B 26 -6.953 -2.283 -5.832 1.00 0.00 C ATOM 704 CD2 TYR B 26 -7.082 0.111 -5.464 1.00 0.00 C ATOM 705 CE1 TYR B 26 -7.218 -2.090 -7.193 1.00 0.00 C ATOM 706 CE2 TYR B 26 -7.348 0.306 -6.826 1.00 0.00 C ATOM 707 CZ TYR B 26 -7.414 -0.795 -7.691 1.00 0.00 C ATOM 708 OH TYR B 26 -7.674 -0.605 -9.034 1.00 0.00 O ATOM 0 H TYR B 26 -8.962 -3.317 -4.116 1.00 0.00 H new ATOM 0 HA TYR B 26 -7.598 -2.230 -1.792 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.383 -0.442 -3.020 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.723 -2.026 -3.375 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.800 -3.281 -5.449 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -7.028 0.959 -4.797 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.271 -2.939 -7.859 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.502 1.304 -7.209 1.00 0.00 H new ATOM 0 HH TYR B 26 -7.786 0.352 -9.213 1.00 0.00 H new ATOM 718 N THR B 27 -9.749 -0.925 -1.920 1.00 0.00 N ATOM 719 CA THR B 27 -10.952 -0.055 -2.002 1.00 0.00 C ATOM 720 C THR B 27 -10.791 1.158 -1.095 1.00 0.00 C ATOM 721 O THR B 27 -9.722 1.437 -0.598 1.00 0.00 O ATOM 722 CB THR B 27 -12.171 -0.854 -1.562 1.00 0.00 C ATOM 723 OG1 THR B 27 -11.753 -1.927 -0.731 1.00 0.00 O ATOM 724 CG2 THR B 27 -12.881 -1.409 -2.796 1.00 0.00 C ATOM 0 H THR B 27 -9.561 -1.325 -1.001 1.00 0.00 H new ATOM 0 HA THR B 27 -11.077 0.288 -3.029 1.00 0.00 H new ATOM 0 HB THR B 27 -12.854 -0.210 -1.008 1.00 0.00 H new ATOM 0 HG1 THR B 27 -12.535 -2.443 -0.444 1.00 0.00 H new ATOM 0 HG21 THR B 27 -13.755 -1.982 -2.486 1.00 0.00 H new ATOM 0 HG22 THR B 27 -13.196 -0.585 -3.436 1.00 0.00 H new ATOM 0 HG23 THR B 27 -12.199 -2.057 -3.347 1.00 0.00 H new