USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 305 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 GLN : amide:sc= -0.22 K(o=-0.22,f=-3.1!) USER MOD Single : A 8 THR OG1 : rot -154:sc= -0.404 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.104 K(o=-0.1,f=-5.2!) USER MOD Single : A 18 ASN : amide:sc= -0.313 K(o=-0.31,f=-3!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=-0.083) USER MOD Single : B 4 GLN : amide:sc= -0.219 X(o=-0.22,f=-0.053) USER MOD Single : B 5 HIS : no HE2:sc= -18.2! C(o=-18!,f=-21!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS :FLIP no HD1:sc= -4.73! C(o=-5.5!,f=-4.7!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 89:sc= -1.23 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -5.178 4.223 0.419 1.00 0.00 N ATOM 30 CA VAL A 3 -5.365 5.110 -0.763 1.00 0.00 C ATOM 31 C VAL A 3 -5.133 6.563 -0.346 1.00 0.00 C ATOM 32 O VAL A 3 -4.338 7.268 -0.936 1.00 0.00 O ATOM 33 CB VAL A 3 -6.788 4.956 -1.299 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.811 5.315 -2.784 1.00 0.00 C ATOM 35 CG2 VAL A 3 -7.246 3.508 -1.118 1.00 0.00 C ATOM 0 HA VAL A 3 -4.654 4.834 -1.541 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.458 5.620 -0.753 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.825 5.206 -3.169 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.482 6.346 -2.914 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.142 4.649 -3.330 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.261 3.397 -1.500 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.577 2.844 -1.666 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.227 3.250 -0.059 1.00 0.00 H new ATOM 45 N GLU A 4 -5.818 7.015 0.667 1.00 0.00 N ATOM 46 CA GLU A 4 -5.634 8.421 1.120 1.00 0.00 C ATOM 47 C GLU A 4 -4.302 8.541 1.862 1.00 0.00 C ATOM 48 O GLU A 4 -3.756 9.615 2.015 1.00 0.00 O ATOM 49 CB GLU A 4 -6.779 8.810 2.058 1.00 0.00 C ATOM 50 CG GLU A 4 -7.820 9.623 1.286 1.00 0.00 C ATOM 51 CD GLU A 4 -9.171 9.531 1.997 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.312 8.669 2.848 1.00 0.00 O ATOM 53 OE2 GLU A 4 -10.042 10.324 1.679 1.00 0.00 O ATOM 0 H GLU A 4 -6.497 6.472 1.200 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.633 9.086 0.257 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.239 7.915 2.477 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.395 9.393 2.895 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.505 10.664 1.216 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.907 9.247 0.267 1.00 0.00 H new ATOM 60 N GLN A 5 -3.771 7.442 2.317 1.00 0.00 N ATOM 61 CA GLN A 5 -2.470 7.488 3.044 1.00 0.00 C ATOM 62 C GLN A 5 -1.330 7.505 2.030 1.00 0.00 C ATOM 63 O GLN A 5 -0.274 8.058 2.269 1.00 0.00 O ATOM 64 CB GLN A 5 -2.338 6.258 3.945 1.00 0.00 C ATOM 65 CG GLN A 5 -0.983 6.288 4.656 1.00 0.00 C ATOM 66 CD GLN A 5 -1.059 7.222 5.864 1.00 0.00 C ATOM 67 OE1 GLN A 5 -2.000 7.978 6.006 1.00 0.00 O ATOM 68 NE2 GLN A 5 -0.100 7.203 6.749 1.00 0.00 N ATOM 0 H GLN A 5 -4.180 6.513 2.218 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.427 8.387 3.659 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.145 6.243 4.678 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.429 5.348 3.352 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.707 5.284 4.977 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.208 6.628 3.969 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.690 6.569 6.631 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.141 7.822 7.559 1.00 0.00 H new ATOM 77 N CYS A 6 -1.544 6.909 0.893 1.00 0.00 N ATOM 78 CA CYS A 6 -0.485 6.889 -0.154 1.00 0.00 C ATOM 79 C CYS A 6 -0.842 7.902 -1.236 1.00 0.00 C ATOM 80 O CYS A 6 0.010 8.409 -1.939 1.00 0.00 O ATOM 81 CB CYS A 6 -0.404 5.493 -0.772 1.00 0.00 C ATOM 82 SG CYS A 6 -0.045 4.283 0.521 1.00 0.00 S ATOM 0 H CYS A 6 -2.410 6.432 0.641 1.00 0.00 H new ATOM 0 HA CYS A 6 0.478 7.143 0.289 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.344 5.247 -1.265 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.373 5.466 -1.536 1.00 0.00 H new ATOM 87 N CYS A 7 -2.100 8.197 -1.372 1.00 0.00 N ATOM 88 CA CYS A 7 -2.536 9.175 -2.402 1.00 0.00 C ATOM 89 C CYS A 7 -2.738 10.540 -1.743 1.00 0.00 C ATOM 90 O CYS A 7 -2.060 11.497 -2.059 1.00 0.00 O ATOM 91 CB CYS A 7 -3.843 8.686 -3.028 1.00 0.00 C ATOM 92 SG CYS A 7 -4.081 9.474 -4.638 1.00 0.00 S ATOM 0 H CYS A 7 -2.852 7.799 -0.809 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.780 9.268 -3.182 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.819 7.602 -3.143 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.681 8.919 -2.371 1.00 0.00 H new ATOM 97 N THR A 8 -3.646 10.637 -0.812 1.00 0.00 N ATOM 98 CA THR A 8 -3.859 11.938 -0.121 1.00 0.00 C ATOM 99 C THR A 8 -2.547 12.322 0.576 1.00 0.00 C ATOM 100 O THR A 8 -2.330 13.462 0.941 1.00 0.00 O ATOM 101 CB THR A 8 -5.017 11.789 0.889 1.00 0.00 C ATOM 102 OG1 THR A 8 -6.178 12.413 0.360 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.669 12.437 2.237 1.00 0.00 C ATOM 0 H THR A 8 -4.248 9.874 -0.501 1.00 0.00 H new ATOM 0 HA THR A 8 -4.130 12.725 -0.825 1.00 0.00 H new ATOM 0 HB THR A 8 -5.194 10.726 1.054 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.763 12.693 1.095 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.505 12.315 2.926 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.783 11.958 2.653 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.472 13.499 2.090 1.00 0.00 H new ATOM 111 N SER A 9 -1.671 11.369 0.750 1.00 0.00 N ATOM 112 CA SER A 9 -0.363 11.644 1.406 1.00 0.00 C ATOM 113 C SER A 9 0.664 10.645 0.865 1.00 0.00 C ATOM 114 O SER A 9 0.675 10.342 -0.311 1.00 0.00 O ATOM 115 CB SER A 9 -0.507 11.477 2.920 1.00 0.00 C ATOM 116 OG SER A 9 0.438 12.312 3.577 1.00 0.00 O ATOM 0 H SER A 9 -1.809 10.400 0.461 1.00 0.00 H new ATOM 0 HA SER A 9 -0.038 12.663 1.195 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.518 11.738 3.232 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.346 10.436 3.200 1.00 0.00 H new ATOM 0 HG SER A 9 0.347 12.209 4.547 1.00 0.00 H new ATOM 122 N ILE A 10 1.516 10.112 1.699 1.00 0.00 N ATOM 123 CA ILE A 10 2.511 9.123 1.193 1.00 0.00 C ATOM 124 C ILE A 10 2.629 7.956 2.164 1.00 0.00 C ATOM 125 O ILE A 10 2.232 8.040 3.308 1.00 0.00 O ATOM 126 CB ILE A 10 3.896 9.754 1.066 1.00 0.00 C ATOM 127 CG1 ILE A 10 3.847 10.977 0.162 1.00 0.00 C ATOM 128 CG2 ILE A 10 4.849 8.731 0.474 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.876 12.227 1.032 1.00 0.00 C ATOM 0 H ILE A 10 1.567 10.315 2.697 1.00 0.00 H new ATOM 0 HA ILE A 10 2.165 8.784 0.217 1.00 0.00 H new ATOM 0 HB ILE A 10 4.237 10.064 2.054 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.694 10.974 -0.524 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.943 10.961 -0.447 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.842 9.171 0.379 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.899 7.860 1.127 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.491 8.427 -0.510 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.841 13.113 0.398 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.015 12.225 1.700 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.793 12.239 1.622 1.00 0.00 H new ATOM 141 N CYS A 11 3.202 6.873 1.718 1.00 0.00 N ATOM 142 CA CYS A 11 3.378 5.707 2.627 1.00 0.00 C ATOM 143 C CYS A 11 4.678 4.983 2.296 1.00 0.00 C ATOM 144 O CYS A 11 5.327 5.253 1.305 1.00 0.00 O ATOM 145 CB CYS A 11 2.221 4.726 2.472 1.00 0.00 C ATOM 146 SG CYS A 11 1.962 4.366 0.718 1.00 0.00 S ATOM 0 H CYS A 11 3.554 6.745 0.769 1.00 0.00 H new ATOM 0 HA CYS A 11 3.405 6.077 3.652 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.436 3.806 3.015 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.314 5.147 2.905 1.00 0.00 H new ATOM 151 N SER A 12 5.047 4.051 3.123 1.00 0.00 N ATOM 152 CA SER A 12 6.296 3.277 2.878 1.00 0.00 C ATOM 153 C SER A 12 5.936 1.808 2.660 1.00 0.00 C ATOM 154 O SER A 12 5.008 1.294 3.251 1.00 0.00 O ATOM 155 CB SER A 12 7.222 3.396 4.090 1.00 0.00 C ATOM 156 OG SER A 12 6.777 2.510 5.108 1.00 0.00 O ATOM 0 H SER A 12 4.535 3.788 3.965 1.00 0.00 H new ATOM 0 HA SER A 12 6.803 3.671 1.997 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.246 3.156 3.805 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.226 4.421 4.460 1.00 0.00 H new ATOM 0 HG SER A 12 7.369 2.582 5.886 1.00 0.00 H new ATOM 162 N LEU A 13 6.659 1.125 1.816 1.00 0.00 N ATOM 163 CA LEU A 13 6.341 -0.308 1.571 1.00 0.00 C ATOM 164 C LEU A 13 6.146 -1.004 2.915 1.00 0.00 C ATOM 165 O LEU A 13 5.294 -1.854 3.069 1.00 0.00 O ATOM 166 CB LEU A 13 7.469 -0.962 0.745 1.00 0.00 C ATOM 167 CG LEU A 13 8.284 -1.960 1.583 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.171 -2.799 0.661 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.164 -1.196 2.570 1.00 0.00 C ATOM 0 H LEU A 13 7.450 1.495 1.289 1.00 0.00 H new ATOM 0 HA LEU A 13 5.420 -0.402 0.996 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.039 -1.475 -0.115 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.131 -0.188 0.356 1.00 0.00 H new ATOM 0 HG LEU A 13 7.603 -2.614 2.128 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.748 -3.506 1.256 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.547 -3.345 -0.046 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.851 -2.144 0.115 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.742 -1.903 3.165 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.843 -0.542 2.022 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.536 -0.596 3.229 1.00 0.00 H new ATOM 181 N TYR A 14 6.916 -0.631 3.893 1.00 0.00 N ATOM 182 CA TYR A 14 6.753 -1.255 5.231 1.00 0.00 C ATOM 183 C TYR A 14 5.275 -1.178 5.593 1.00 0.00 C ATOM 184 O TYR A 14 4.682 -2.122 6.073 1.00 0.00 O ATOM 185 CB TYR A 14 7.578 -0.489 6.265 1.00 0.00 C ATOM 186 CG TYR A 14 8.178 -1.463 7.248 1.00 0.00 C ATOM 187 CD1 TYR A 14 9.170 -2.357 6.827 1.00 0.00 C ATOM 188 CD2 TYR A 14 7.741 -1.474 8.579 1.00 0.00 C ATOM 189 CE1 TYR A 14 9.727 -3.265 7.737 1.00 0.00 C ATOM 190 CE2 TYR A 14 8.299 -2.381 9.490 1.00 0.00 C ATOM 191 CZ TYR A 14 9.291 -3.277 9.069 1.00 0.00 C ATOM 192 OH TYR A 14 9.840 -4.170 9.967 1.00 0.00 O ATOM 0 H TYR A 14 7.648 0.076 3.825 1.00 0.00 H new ATOM 0 HA TYR A 14 7.094 -2.290 5.217 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.367 0.077 5.770 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.948 0.231 6.788 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.506 -2.347 5.801 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.975 -0.785 8.903 1.00 0.00 H new ATOM 0 HE1 TYR A 14 10.492 -3.955 7.412 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.964 -2.390 10.517 1.00 0.00 H new ATOM 0 HH TYR A 14 9.427 -4.045 10.847 1.00 0.00 H new ATOM 202 N GLN A 15 4.677 -0.052 5.328 1.00 0.00 N ATOM 203 CA GLN A 15 3.231 0.122 5.612 1.00 0.00 C ATOM 204 C GLN A 15 2.446 -0.670 4.574 1.00 0.00 C ATOM 205 O GLN A 15 1.345 -1.124 4.810 1.00 0.00 O ATOM 206 CB GLN A 15 2.885 1.605 5.492 1.00 0.00 C ATOM 207 CG GLN A 15 3.509 2.376 6.657 1.00 0.00 C ATOM 208 CD GLN A 15 3.319 3.877 6.436 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.827 4.295 5.407 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.692 4.712 7.367 1.00 0.00 N ATOM 0 H GLN A 15 5.136 0.764 4.922 1.00 0.00 H new ATOM 0 HA GLN A 15 2.986 -0.230 6.614 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.253 1.999 4.544 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.803 1.737 5.494 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.045 2.074 7.596 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.570 2.141 6.736 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.105 4.361 8.231 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.570 5.715 7.231 1.00 0.00 H new ATOM 219 N LEU A 16 3.029 -0.842 3.427 1.00 0.00 N ATOM 220 CA LEU A 16 2.368 -1.605 2.347 1.00 0.00 C ATOM 221 C LEU A 16 2.467 -3.090 2.672 1.00 0.00 C ATOM 222 O LEU A 16 1.597 -3.871 2.345 1.00 0.00 O ATOM 223 CB LEU A 16 3.078 -1.297 1.027 1.00 0.00 C ATOM 224 CG LEU A 16 3.000 0.212 0.713 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.833 0.402 -0.790 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.804 0.861 1.424 1.00 0.00 C ATOM 0 H LEU A 16 3.952 -0.479 3.190 1.00 0.00 H new ATOM 0 HA LEU A 16 1.317 -1.328 2.260 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.121 -1.609 1.086 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.620 -1.867 0.219 1.00 0.00 H new ATOM 0 HG LEU A 16 3.918 0.684 1.063 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.777 1.466 -1.018 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.685 -0.036 -1.309 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.917 -0.088 -1.119 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.772 1.924 1.186 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.881 0.387 1.090 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.908 0.734 2.501 1.00 0.00 H new ATOM 238 N GLU A 17 3.517 -3.481 3.341 1.00 0.00 N ATOM 239 CA GLU A 17 3.662 -4.909 3.715 1.00 0.00 C ATOM 240 C GLU A 17 2.558 -5.251 4.709 1.00 0.00 C ATOM 241 O GLU A 17 2.195 -6.396 4.888 1.00 0.00 O ATOM 242 CB GLU A 17 5.030 -5.138 4.361 1.00 0.00 C ATOM 243 CG GLU A 17 6.132 -4.814 3.350 1.00 0.00 C ATOM 244 CD GLU A 17 7.460 -5.394 3.838 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.970 -4.904 4.832 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.945 -6.321 3.210 1.00 0.00 O ATOM 0 H GLU A 17 4.277 -2.872 3.643 1.00 0.00 H new ATOM 0 HA GLU A 17 3.584 -5.542 2.831 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.136 -4.509 5.245 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.119 -6.172 4.693 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.878 -5.229 2.375 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.219 -3.735 3.224 1.00 0.00 H new ATOM 253 N ASN A 18 2.009 -4.251 5.347 1.00 0.00 N ATOM 254 CA ASN A 18 0.911 -4.505 6.321 1.00 0.00 C ATOM 255 C ASN A 18 -0.367 -4.857 5.556 1.00 0.00 C ATOM 256 O ASN A 18 -1.369 -5.226 6.135 1.00 0.00 O ATOM 257 CB ASN A 18 0.674 -3.250 7.163 1.00 0.00 C ATOM 258 CG ASN A 18 0.360 -3.655 8.606 1.00 0.00 C ATOM 259 OD1 ASN A 18 0.237 -4.825 8.907 1.00 0.00 O ATOM 260 ND2 ASN A 18 0.225 -2.729 9.516 1.00 0.00 N ATOM 0 H ASN A 18 2.274 -3.272 5.235 1.00 0.00 H new ATOM 0 HA ASN A 18 1.186 -5.332 6.976 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.556 -2.610 7.137 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.152 -2.672 6.748 1.00 0.00 H new ATOM 0 HD21 ASN A 18 0.016 -2.988 10.480 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.328 -1.746 9.263 1.00 0.00 H new ATOM 267 N TYR A 19 -0.339 -4.745 4.252 1.00 0.00 N ATOM 268 CA TYR A 19 -1.548 -5.070 3.446 1.00 0.00 C ATOM 269 C TYR A 19 -1.363 -6.432 2.774 1.00 0.00 C ATOM 270 O TYR A 19 -2.139 -6.829 1.927 1.00 0.00 O ATOM 271 CB TYR A 19 -1.740 -3.999 2.369 1.00 0.00 C ATOM 272 CG TYR A 19 -2.024 -2.670 3.023 1.00 0.00 C ATOM 273 CD1 TYR A 19 -0.967 -1.884 3.502 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.344 -2.217 3.147 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.230 -0.648 4.106 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.607 -0.981 3.751 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.551 -0.195 4.230 1.00 0.00 C ATOM 278 OH TYR A 19 -2.810 1.022 4.825 1.00 0.00 O ATOM 0 H TYR A 19 0.472 -4.442 3.713 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.422 -5.100 4.097 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.846 -3.927 1.750 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.563 -4.275 1.710 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.051 -2.232 3.405 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.159 -2.821 2.777 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.415 -0.044 4.476 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.625 -0.634 3.848 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.776 1.185 4.829 1.00 0.00 H new ATOM 288 N CYS A 20 -0.337 -7.150 3.139 1.00 0.00 N ATOM 289 CA CYS A 20 -0.099 -8.483 2.517 1.00 0.00 C ATOM 290 C CYS A 20 -1.112 -9.495 3.053 1.00 0.00 C ATOM 291 O CYS A 20 -1.626 -9.355 4.146 1.00 0.00 O ATOM 292 CB CYS A 20 1.317 -8.952 2.853 1.00 0.00 C ATOM 293 SG CYS A 20 2.509 -7.733 2.249 1.00 0.00 S ATOM 0 H CYS A 20 0.348 -6.871 3.842 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.213 -8.402 1.436 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.424 -9.080 3.930 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.509 -9.923 2.396 1.00 0.00 H new ATOM 352 N ASN B 3 9.146 6.821 1.068 1.00 0.00 N ATOM 353 CA ASN B 3 7.713 7.222 0.951 1.00 0.00 C ATOM 354 C ASN B 3 7.410 7.539 -0.515 1.00 0.00 C ATOM 355 O ASN B 3 8.196 8.162 -1.201 1.00 0.00 O ATOM 356 CB ASN B 3 7.406 8.456 1.821 1.00 0.00 C ATOM 357 CG ASN B 3 8.634 8.858 2.645 1.00 0.00 C ATOM 358 OD1 ASN B 3 9.545 9.480 2.137 1.00 0.00 O ATOM 359 ND2 ASN B 3 8.695 8.526 3.906 1.00 0.00 N ATOM 0 HA ASN B 3 7.088 6.401 1.301 1.00 0.00 H new ATOM 0 HB2 ASN B 3 7.100 9.288 1.186 1.00 0.00 H new ATOM 0 HB3 ASN B 3 6.571 8.239 2.487 1.00 0.00 H new ATOM 0 HD21 ASN B 3 9.507 8.789 4.464 1.00 0.00 H new ATOM 0 HD22 ASN B 3 7.930 8.004 4.333 1.00 0.00 H new ATOM 366 N GLN B 4 6.274 7.120 -1.000 1.00 0.00 N ATOM 367 CA GLN B 4 5.917 7.397 -2.418 1.00 0.00 C ATOM 368 C GLN B 4 4.418 7.674 -2.519 1.00 0.00 C ATOM 369 O GLN B 4 3.610 7.001 -1.906 1.00 0.00 O ATOM 370 CB GLN B 4 6.269 6.186 -3.284 1.00 0.00 C ATOM 371 CG GLN B 4 6.829 6.661 -4.626 1.00 0.00 C ATOM 372 CD GLN B 4 8.346 6.466 -4.643 1.00 0.00 C ATOM 373 OE1 GLN B 4 9.085 7.386 -4.934 1.00 0.00 O ATOM 374 NE2 GLN B 4 8.844 5.298 -4.344 1.00 0.00 N ATOM 0 H GLN B 4 5.576 6.596 -0.473 1.00 0.00 H new ATOM 0 HA GLN B 4 6.475 8.266 -2.768 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.002 5.561 -2.773 1.00 0.00 H new ATOM 0 HB3 GLN B 4 5.383 5.571 -3.445 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.371 6.102 -5.442 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.585 7.712 -4.783 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.223 4.526 -4.100 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.854 5.156 -4.354 1.00 0.00 H new ATOM 383 N HIS B 5 4.040 8.659 -3.282 1.00 0.00 N ATOM 384 CA HIS B 5 2.594 8.982 -3.423 1.00 0.00 C ATOM 385 C HIS B 5 1.942 7.972 -4.368 1.00 0.00 C ATOM 386 O HIS B 5 2.355 7.809 -5.499 1.00 0.00 O ATOM 387 CB HIS B 5 2.444 10.385 -4.004 1.00 0.00 C ATOM 388 CG HIS B 5 2.428 11.398 -2.894 1.00 0.00 C ATOM 389 ND1 HIS B 5 1.264 11.715 -2.227 1.00 0.00 N ATOM 390 CD2 HIS B 5 3.429 12.159 -2.357 1.00 0.00 C ATOM 391 CE1 HIS B 5 1.584 12.646 -1.317 1.00 0.00 C ATOM 392 NE2 HIS B 5 2.897 12.950 -1.359 1.00 0.00 N ATOM 0 H HIS B 5 4.672 9.256 -3.816 1.00 0.00 H new ATOM 0 HA HIS B 5 2.111 8.937 -2.447 1.00 0.00 H new ATOM 0 HB2 HIS B 5 3.266 10.595 -4.688 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.523 10.452 -4.583 1.00 0.00 H new ATOM 0 HD1 HIS B 5 0.339 11.318 -2.393 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.465 12.144 -2.663 1.00 0.00 H new ATOM 0 HE1 HIS B 5 0.878 13.096 -0.635 1.00 0.00 H new ATOM 400 N LEU B 6 0.933 7.289 -3.909 1.00 0.00 N ATOM 401 CA LEU B 6 0.255 6.279 -4.772 1.00 0.00 C ATOM 402 C LEU B 6 -1.261 6.509 -4.737 1.00 0.00 C ATOM 403 O LEU B 6 -1.740 7.403 -4.076 1.00 0.00 O ATOM 404 CB LEU B 6 0.583 4.886 -4.240 1.00 0.00 C ATOM 405 CG LEU B 6 1.681 4.243 -5.090 1.00 0.00 C ATOM 406 CD1 LEU B 6 2.752 5.267 -5.457 1.00 0.00 C ATOM 407 CD2 LEU B 6 2.331 3.113 -4.298 1.00 0.00 C ATOM 0 H LEU B 6 0.546 7.386 -2.970 1.00 0.00 H new ATOM 0 HA LEU B 6 0.601 6.371 -5.802 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.908 4.952 -3.202 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.311 4.263 -4.255 1.00 0.00 H new ATOM 0 HG LEU B 6 1.231 3.859 -6.005 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.522 4.787 -6.061 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.299 6.080 -6.025 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.201 5.666 -4.547 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.114 2.651 -4.899 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.765 3.514 -3.382 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.579 2.366 -4.046 1.00 0.00 H new ATOM 419 N CYS B 7 -2.025 5.717 -5.445 1.00 0.00 N ATOM 420 CA CYS B 7 -3.507 5.929 -5.433 1.00 0.00 C ATOM 421 C CYS B 7 -4.251 4.648 -5.816 1.00 0.00 C ATOM 422 O CYS B 7 -4.911 4.034 -5.004 1.00 0.00 O ATOM 423 CB CYS B 7 -3.874 7.036 -6.425 1.00 0.00 C ATOM 424 SG CYS B 7 -5.134 8.113 -5.696 1.00 0.00 S ATOM 0 H CYS B 7 -1.695 4.944 -6.023 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.801 6.214 -4.423 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.988 7.617 -6.681 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -4.247 6.599 -7.351 1.00 0.00 H new ATOM 429 N GLY B 8 -4.179 4.262 -7.054 1.00 0.00 N ATOM 430 CA GLY B 8 -4.912 3.037 -7.496 1.00 0.00 C ATOM 431 C GLY B 8 -3.952 2.020 -8.123 1.00 0.00 C ATOM 432 O GLY B 8 -3.376 1.196 -7.441 1.00 0.00 O ATOM 0 H GLY B 8 -3.646 4.737 -7.783 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.420 2.586 -6.644 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.681 3.310 -8.218 1.00 0.00 H new ATOM 436 N SER B 9 -3.783 2.061 -9.419 1.00 0.00 N ATOM 437 CA SER B 9 -2.871 1.089 -10.083 1.00 0.00 C ATOM 438 C SER B 9 -1.561 1.047 -9.317 1.00 0.00 C ATOM 439 O SER B 9 -1.141 0.025 -8.816 1.00 0.00 O ATOM 440 CB SER B 9 -2.608 1.530 -11.524 1.00 0.00 C ATOM 441 OG SER B 9 -3.413 0.758 -12.405 1.00 0.00 O ATOM 0 H SER B 9 -4.238 2.726 -10.044 1.00 0.00 H new ATOM 0 HA SER B 9 -3.329 0.100 -10.092 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.835 2.590 -11.640 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.554 1.402 -11.769 1.00 0.00 H new ATOM 0 HG SER B 9 -3.248 1.039 -13.329 1.00 0.00 H new ATOM 447 N HIS B 10 -0.921 2.163 -9.217 1.00 0.00 N ATOM 448 CA HIS B 10 0.371 2.226 -8.480 1.00 0.00 C ATOM 449 C HIS B 10 0.180 1.892 -6.988 1.00 0.00 C ATOM 450 O HIS B 10 1.132 1.874 -6.234 1.00 0.00 O ATOM 451 CB HIS B 10 0.993 3.623 -8.619 1.00 0.00 C ATOM 452 CG HIS B 10 -0.069 4.690 -8.693 1.00 0.00 C ATOM 453 ND1 HIS B 10 -1.366 4.717 -8.262 1.00 0.00 N flip ATOM 454 CD2 HIS B 10 0.198 5.913 -9.271 1.00 0.00 C flip ATOM 455 CE1 HIS B 10 -1.908 5.949 -8.570 1.00 0.00 C flip ATOM 456 NE2 HIS B 10 -0.924 6.637 -9.179 1.00 0.00 N flip ATOM 0 H HIS B 10 -1.234 3.048 -9.616 1.00 0.00 H new ATOM 0 HA HIS B 10 1.040 1.484 -8.916 1.00 0.00 H new ATOM 0 HB2 HIS B 10 1.649 3.818 -7.770 1.00 0.00 H new ATOM 0 HB3 HIS B 10 1.612 3.660 -9.515 1.00 0.00 H new ATOM 0 HD2 HIS B 10 1.132 6.226 -9.713 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -2.912 6.290 -8.365 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -1.021 7.591 -9.527 1.00 0.00 H new ATOM 464 N LEU B 11 -1.014 1.571 -6.554 1.00 0.00 N ATOM 465 CA LEU B 11 -1.203 1.201 -5.124 1.00 0.00 C ATOM 466 C LEU B 11 -1.233 -0.300 -5.072 1.00 0.00 C ATOM 467 O LEU B 11 -0.544 -0.940 -4.303 1.00 0.00 O ATOM 468 CB LEU B 11 -2.533 1.747 -4.586 1.00 0.00 C ATOM 469 CG LEU B 11 -2.288 2.983 -3.721 1.00 0.00 C ATOM 470 CD1 LEU B 11 -3.566 3.327 -2.958 1.00 0.00 C ATOM 471 CD2 LEU B 11 -1.178 2.693 -2.710 1.00 0.00 C ATOM 0 H LEU B 11 -1.858 1.550 -7.126 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.400 1.619 -4.516 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -3.192 2.001 -5.416 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.039 0.979 -4.000 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.996 3.815 -4.361 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.395 4.208 -2.340 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -4.369 3.531 -3.666 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.848 2.487 -2.323 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.006 3.576 -2.095 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.475 1.860 -2.073 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.261 2.436 -3.240 1.00 0.00 H new ATOM 483 N VAL B 12 -2.004 -0.861 -5.939 1.00 0.00 N ATOM 484 CA VAL B 12 -2.073 -2.324 -6.022 1.00 0.00 C ATOM 485 C VAL B 12 -0.725 -2.780 -6.540 1.00 0.00 C ATOM 486 O VAL B 12 -0.263 -3.869 -6.267 1.00 0.00 O ATOM 487 CB VAL B 12 -3.183 -2.710 -7.000 1.00 0.00 C ATOM 488 CG1 VAL B 12 -4.373 -1.769 -6.816 1.00 0.00 C ATOM 489 CG2 VAL B 12 -2.670 -2.600 -8.442 1.00 0.00 C ATOM 0 H VAL B 12 -2.596 -0.360 -6.601 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.293 -2.786 -5.059 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.491 -3.737 -6.804 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.165 -2.043 -7.513 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.745 -1.848 -5.794 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.059 -0.743 -7.009 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.466 -2.876 -9.133 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.357 -1.575 -8.640 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.822 -3.271 -8.579 1.00 0.00 H new ATOM 499 N GLU B 13 -0.086 -1.922 -7.283 1.00 0.00 N ATOM 500 CA GLU B 13 1.239 -2.261 -7.817 1.00 0.00 C ATOM 501 C GLU B 13 2.231 -2.156 -6.667 1.00 0.00 C ATOM 502 O GLU B 13 3.040 -3.033 -6.439 1.00 0.00 O ATOM 503 CB GLU B 13 1.620 -1.291 -8.935 1.00 0.00 C ATOM 504 CG GLU B 13 0.859 -1.659 -10.210 1.00 0.00 C ATOM 505 CD GLU B 13 1.810 -1.606 -11.406 1.00 0.00 C ATOM 506 OE1 GLU B 13 2.606 -2.521 -11.546 1.00 0.00 O ATOM 507 OE2 GLU B 13 1.727 -0.653 -12.163 1.00 0.00 O ATOM 0 H GLU B 13 -0.435 -0.998 -7.539 1.00 0.00 H new ATOM 0 HA GLU B 13 1.241 -3.268 -8.235 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.384 -0.269 -8.640 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.694 -1.331 -9.115 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.432 -2.657 -10.116 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.028 -0.970 -10.362 1.00 0.00 H new ATOM 514 N ALA B 14 2.144 -1.090 -5.916 1.00 0.00 N ATOM 515 CA ALA B 14 3.043 -0.919 -4.750 1.00 0.00 C ATOM 516 C ALA B 14 2.849 -2.112 -3.821 1.00 0.00 C ATOM 517 O ALA B 14 3.792 -2.767 -3.421 1.00 0.00 O ATOM 518 CB ALA B 14 2.653 0.358 -4.014 1.00 0.00 C ATOM 0 H ALA B 14 1.482 -0.328 -6.066 1.00 0.00 H new ATOM 0 HA ALA B 14 4.083 -0.856 -5.071 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.307 0.496 -3.153 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.753 1.210 -4.686 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.620 0.282 -3.676 1.00 0.00 H new ATOM 524 N LEU B 15 1.622 -2.404 -3.483 1.00 0.00 N ATOM 525 CA LEU B 15 1.357 -3.561 -2.589 1.00 0.00 C ATOM 526 C LEU B 15 1.827 -4.829 -3.286 1.00 0.00 C ATOM 527 O LEU B 15 2.534 -5.641 -2.724 1.00 0.00 O ATOM 528 CB LEU B 15 -0.146 -3.666 -2.296 1.00 0.00 C ATOM 529 CG LEU B 15 -0.647 -2.484 -1.440 1.00 0.00 C ATOM 530 CD1 LEU B 15 -1.535 -3.026 -0.324 1.00 0.00 C ATOM 531 CD2 LEU B 15 0.508 -1.717 -0.792 1.00 0.00 C ATOM 0 H LEU B 15 0.795 -1.891 -3.788 1.00 0.00 H new ATOM 0 HA LEU B 15 1.890 -3.427 -1.648 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.698 -3.694 -3.235 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.351 -4.603 -1.778 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.191 -1.805 -2.097 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.895 -2.199 0.288 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.384 -3.553 -0.758 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.960 -3.714 0.297 1.00 0.00 H new ATOM 0 HD21 LEU B 15 0.110 -0.894 -0.199 1.00 0.00 H new ATOM 0 HD22 LEU B 15 1.074 -2.389 -0.147 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.163 -1.322 -1.568 1.00 0.00 H new ATOM 543 N TYR B 16 1.443 -5.000 -4.513 1.00 0.00 N ATOM 544 CA TYR B 16 1.876 -6.215 -5.253 1.00 0.00 C ATOM 545 C TYR B 16 3.401 -6.298 -5.227 1.00 0.00 C ATOM 546 O TYR B 16 3.981 -7.349 -5.415 1.00 0.00 O ATOM 547 CB TYR B 16 1.392 -6.141 -6.704 1.00 0.00 C ATOM 548 CG TYR B 16 2.070 -7.221 -7.506 1.00 0.00 C ATOM 549 CD1 TYR B 16 1.906 -8.564 -7.146 1.00 0.00 C ATOM 550 CD2 TYR B 16 2.871 -6.882 -8.603 1.00 0.00 C ATOM 551 CE1 TYR B 16 2.542 -9.570 -7.884 1.00 0.00 C ATOM 552 CE2 TYR B 16 3.508 -7.886 -9.341 1.00 0.00 C ATOM 553 CZ TYR B 16 3.343 -9.231 -8.983 1.00 0.00 C ATOM 554 OH TYR B 16 3.972 -10.221 -9.711 1.00 0.00 O ATOM 0 H TYR B 16 0.850 -4.356 -5.037 1.00 0.00 H new ATOM 0 HA TYR B 16 1.449 -7.100 -4.781 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.310 -6.265 -6.746 1.00 0.00 H new ATOM 0 HB3 TYR B 16 1.618 -5.162 -7.126 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.289 -8.824 -6.299 1.00 0.00 H new ATOM 0 HD2 TYR B 16 2.997 -5.846 -8.880 1.00 0.00 H new ATOM 0 HE1 TYR B 16 2.415 -10.606 -7.607 1.00 0.00 H new ATOM 0 HE2 TYR B 16 4.127 -7.624 -10.187 1.00 0.00 H new ATOM 0 HH TYR B 16 4.487 -9.815 -10.439 1.00 0.00 H new ATOM 564 N LEU B 17 4.056 -5.197 -4.989 1.00 0.00 N ATOM 565 CA LEU B 17 5.543 -5.212 -4.945 1.00 0.00 C ATOM 566 C LEU B 17 5.998 -5.409 -3.502 1.00 0.00 C ATOM 567 O LEU B 17 6.982 -6.071 -3.235 1.00 0.00 O ATOM 568 CB LEU B 17 6.088 -3.889 -5.483 1.00 0.00 C ATOM 569 CG LEU B 17 7.317 -4.163 -6.350 1.00 0.00 C ATOM 570 CD1 LEU B 17 7.647 -2.922 -7.181 1.00 0.00 C ATOM 571 CD2 LEU B 17 8.507 -4.505 -5.450 1.00 0.00 C ATOM 0 H LEU B 17 3.625 -4.287 -4.823 1.00 0.00 H new ATOM 0 HA LEU B 17 5.920 -6.028 -5.562 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.323 -3.378 -6.068 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.352 -3.228 -4.657 1.00 0.00 H new ATOM 0 HG LEU B 17 7.111 -5.000 -7.017 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.523 -3.120 -7.798 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.800 -2.677 -7.822 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.853 -2.083 -6.516 1.00 0.00 H new ATOM 0 HD21 LEU B 17 9.385 -4.701 -6.066 1.00 0.00 H new ATOM 0 HD22 LEU B 17 8.711 -3.667 -4.783 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.274 -5.391 -4.859 1.00 0.00 H new ATOM 583 N VAL B 18 5.285 -4.851 -2.567 1.00 0.00 N ATOM 584 CA VAL B 18 5.674 -5.020 -1.143 1.00 0.00 C ATOM 585 C VAL B 18 5.307 -6.434 -0.697 1.00 0.00 C ATOM 586 O VAL B 18 6.007 -7.060 0.073 1.00 0.00 O ATOM 587 CB VAL B 18 4.938 -3.988 -0.283 1.00 0.00 C ATOM 588 CG1 VAL B 18 4.893 -2.650 -1.022 1.00 0.00 C ATOM 589 CG2 VAL B 18 3.508 -4.458 0.000 1.00 0.00 C ATOM 0 H VAL B 18 4.451 -4.286 -2.727 1.00 0.00 H new ATOM 0 HA VAL B 18 6.747 -4.869 -1.028 1.00 0.00 H new ATOM 0 HB VAL B 18 5.468 -3.872 0.662 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.369 -1.914 -0.411 1.00 0.00 H new ATOM 0 HG12 VAL B 18 5.909 -2.306 -1.213 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.368 -2.775 -1.969 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.996 -3.716 0.612 1.00 0.00 H new ATOM 0 HG22 VAL B 18 2.973 -4.584 -0.941 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.536 -5.409 0.531 1.00 0.00 H new ATOM 599 N CYS B 19 4.213 -6.939 -1.188 1.00 0.00 N ATOM 600 CA CYS B 19 3.785 -8.314 -0.810 1.00 0.00 C ATOM 601 C CYS B 19 4.249 -9.300 -1.883 1.00 0.00 C ATOM 602 O CYS B 19 4.214 -10.500 -1.697 1.00 0.00 O ATOM 603 CB CYS B 19 2.262 -8.355 -0.695 1.00 0.00 C ATOM 604 SG CYS B 19 1.721 -7.108 0.498 1.00 0.00 S ATOM 0 H CYS B 19 3.593 -6.457 -1.838 1.00 0.00 H new ATOM 0 HA CYS B 19 4.227 -8.588 0.148 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.807 -8.167 -1.667 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.936 -9.345 -0.377 1.00 0.00 H new ATOM 609 N GLY B 20 4.687 -8.800 -3.007 1.00 0.00 N ATOM 610 CA GLY B 20 5.158 -9.705 -4.094 1.00 0.00 C ATOM 611 C GLY B 20 4.107 -10.784 -4.360 1.00 0.00 C ATOM 612 O GLY B 20 2.982 -10.494 -4.717 1.00 0.00 O ATOM 0 H GLY B 20 4.739 -7.804 -3.219 1.00 0.00 H new ATOM 0 HA2 GLY B 20 5.343 -9.132 -5.003 1.00 0.00 H new ATOM 0 HA3 GLY B 20 6.104 -10.167 -3.811 1.00 0.00 H new ATOM 616 N GLU B 21 4.465 -12.027 -4.195 1.00 0.00 N ATOM 617 CA GLU B 21 3.488 -13.125 -4.442 1.00 0.00 C ATOM 618 C GLU B 21 2.429 -13.128 -3.338 1.00 0.00 C ATOM 619 O GLU B 21 1.283 -13.464 -3.566 1.00 0.00 O ATOM 620 CB GLU B 21 4.220 -14.469 -4.450 1.00 0.00 C ATOM 621 CG GLU B 21 4.966 -14.651 -3.127 1.00 0.00 C ATOM 622 CD GLU B 21 6.303 -15.345 -3.387 1.00 0.00 C ATOM 623 OE1 GLU B 21 7.096 -14.801 -4.137 1.00 0.00 O ATOM 624 OE2 GLU B 21 6.513 -16.411 -2.829 1.00 0.00 O ATOM 0 H GLU B 21 5.393 -12.331 -3.899 1.00 0.00 H new ATOM 0 HA GLU B 21 3.005 -12.968 -5.407 1.00 0.00 H new ATOM 0 HB2 GLU B 21 3.508 -15.282 -4.593 1.00 0.00 H new ATOM 0 HB3 GLU B 21 4.921 -14.508 -5.284 1.00 0.00 H new ATOM 0 HG2 GLU B 21 5.132 -13.683 -2.655 1.00 0.00 H new ATOM 0 HG3 GLU B 21 4.365 -15.243 -2.437 1.00 0.00 H new ATOM 631 N ARG B 22 2.800 -12.758 -2.145 1.00 0.00 N ATOM 632 CA ARG B 22 1.813 -12.741 -1.028 1.00 0.00 C ATOM 633 C ARG B 22 0.605 -11.893 -1.430 1.00 0.00 C ATOM 634 O ARG B 22 -0.461 -12.003 -0.860 1.00 0.00 O ATOM 635 CB ARG B 22 2.464 -12.142 0.221 1.00 0.00 C ATOM 636 CG ARG B 22 3.612 -13.042 0.682 1.00 0.00 C ATOM 637 CD ARG B 22 3.324 -13.555 2.095 1.00 0.00 C ATOM 638 NE ARG B 22 3.503 -12.446 3.072 1.00 0.00 N ATOM 639 CZ ARG B 22 3.920 -12.703 4.282 1.00 0.00 C ATOM 640 NH1 ARG B 22 5.062 -13.307 4.463 1.00 0.00 N ATOM 641 NH2 ARG B 22 3.194 -12.359 5.310 1.00 0.00 N ATOM 0 H ARG B 22 3.745 -12.466 -1.894 1.00 0.00 H new ATOM 0 HA ARG B 22 1.488 -13.759 -0.814 1.00 0.00 H new ATOM 0 HB2 ARG B 22 2.837 -11.141 0.005 1.00 0.00 H new ATOM 0 HB3 ARG B 22 1.725 -12.042 1.016 1.00 0.00 H new ATOM 0 HG2 ARG B 22 3.728 -13.881 -0.004 1.00 0.00 H new ATOM 0 HG3 ARG B 22 4.550 -12.487 0.669 1.00 0.00 H new ATOM 0 HD2 ARG B 22 2.307 -13.944 2.152 1.00 0.00 H new ATOM 0 HD3 ARG B 22 3.994 -14.379 2.338 1.00 0.00 H new ATOM 0 HE ARG B 22 3.300 -11.485 2.796 1.00 0.00 H new ATOM 0 HH11 ARG B 22 5.629 -13.578 3.659 1.00 0.00 H new ATOM 0 HH12 ARG B 22 5.388 -13.508 5.408 1.00 0.00 H new ATOM 0 HH21 ARG B 22 2.300 -11.889 5.169 1.00 0.00 H new ATOM 0 HH22 ARG B 22 3.521 -12.560 6.255 1.00 0.00 H new ATOM 655 N GLY B 23 0.767 -11.051 -2.411 1.00 0.00 N ATOM 656 CA GLY B 23 -0.367 -10.193 -2.856 1.00 0.00 C ATOM 657 C GLY B 23 -0.914 -9.407 -1.661 1.00 0.00 C ATOM 658 O GLY B 23 -0.301 -9.348 -0.612 1.00 0.00 O ATOM 0 H GLY B 23 1.638 -10.919 -2.926 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -0.034 -9.506 -3.634 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -1.154 -10.809 -3.290 1.00 0.00 H new ATOM 662 N PHE B 24 -2.058 -8.797 -1.812 1.00 0.00 N ATOM 663 CA PHE B 24 -2.632 -8.007 -0.684 1.00 0.00 C ATOM 664 C PHE B 24 -4.150 -7.907 -0.841 1.00 0.00 C ATOM 665 O PHE B 24 -4.745 -8.563 -1.673 1.00 0.00 O ATOM 666 CB PHE B 24 -2.037 -6.601 -0.710 1.00 0.00 C ATOM 667 CG PHE B 24 -2.118 -6.063 -2.119 1.00 0.00 C ATOM 668 CD1 PHE B 24 -1.123 -6.389 -3.047 1.00 0.00 C ATOM 669 CD2 PHE B 24 -3.192 -5.247 -2.498 1.00 0.00 C ATOM 670 CE1 PHE B 24 -1.199 -5.897 -4.356 1.00 0.00 C ATOM 671 CE2 PHE B 24 -3.266 -4.754 -3.810 1.00 0.00 C ATOM 672 CZ PHE B 24 -2.270 -5.080 -4.737 1.00 0.00 C ATOM 0 H PHE B 24 -2.619 -8.811 -2.664 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.397 -8.499 0.260 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.580 -5.949 -0.026 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.000 -6.624 -0.374 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -0.297 -7.020 -2.754 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.961 -4.998 -1.782 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -0.431 -6.148 -5.072 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.092 -4.123 -4.104 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.327 -4.701 -5.747 1.00 0.00 H new ATOM 682 N PHE B 25 -4.776 -7.081 -0.049 1.00 0.00 N ATOM 683 CA PHE B 25 -6.253 -6.921 -0.150 1.00 0.00 C ATOM 684 C PHE B 25 -6.567 -5.533 -0.703 1.00 0.00 C ATOM 685 O PHE B 25 -7.484 -5.352 -1.480 1.00 0.00 O ATOM 686 CB PHE B 25 -6.883 -7.078 1.236 1.00 0.00 C ATOM 687 CG PHE B 25 -8.376 -7.249 1.093 1.00 0.00 C ATOM 688 CD1 PHE B 25 -8.907 -8.493 0.728 1.00 0.00 C ATOM 689 CD2 PHE B 25 -9.231 -6.163 1.326 1.00 0.00 C ATOM 690 CE1 PHE B 25 -10.293 -8.651 0.597 1.00 0.00 C ATOM 691 CE2 PHE B 25 -10.617 -6.322 1.195 1.00 0.00 C ATOM 692 CZ PHE B 25 -11.148 -7.566 0.831 1.00 0.00 C ATOM 0 H PHE B 25 -4.327 -6.509 0.666 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.661 -7.682 -0.815 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.455 -7.941 1.746 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.663 -6.204 1.848 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.248 -9.330 0.548 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.822 -5.204 1.606 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.703 -9.610 0.315 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -11.276 -5.485 1.375 1.00 0.00 H new ATOM 0 HZ PHE B 25 -12.216 -7.689 0.731 1.00 0.00 H new ATOM 702 N TYR B 26 -5.804 -4.555 -0.309 1.00 0.00 N ATOM 703 CA TYR B 26 -6.036 -3.169 -0.807 1.00 0.00 C ATOM 704 C TYR B 26 -7.476 -2.746 -0.506 1.00 0.00 C ATOM 705 O TYR B 26 -8.418 -3.265 -1.071 1.00 0.00 O ATOM 706 CB TYR B 26 -5.792 -3.129 -2.315 1.00 0.00 C ATOM 707 CG TYR B 26 -5.888 -1.708 -2.815 1.00 0.00 C ATOM 708 CD1 TYR B 26 -5.358 -0.655 -2.055 1.00 0.00 C ATOM 709 CD2 TYR B 26 -6.503 -1.442 -4.045 1.00 0.00 C ATOM 710 CE1 TYR B 26 -5.447 0.661 -2.525 1.00 0.00 C ATOM 711 CE2 TYR B 26 -6.592 -0.125 -4.515 1.00 0.00 C ATOM 712 CZ TYR B 26 -6.064 0.926 -3.755 1.00 0.00 C ATOM 713 OH TYR B 26 -6.153 2.222 -4.220 1.00 0.00 O ATOM 0 H TYR B 26 -5.024 -4.655 0.341 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.352 -2.483 -0.308 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.808 -3.538 -2.544 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.524 -3.754 -2.827 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.881 -0.859 -1.108 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.909 -2.253 -4.632 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -5.040 1.472 -1.939 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.068 0.079 -5.463 1.00 0.00 H new ATOM 0 HH TYR B 26 -5.354 2.437 -4.746 1.00 0.00 H new