USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 302 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 12 SER OG : rot 180:sc= -0.0192 USER MOD Set 1.2: A 15 GLN : amide:sc= -0.805 K(o=-0.82,f=-2.4) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 8 THR OG1 : rot 116:sc= 0.628 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.0757 K(o=-0.076,f=-1.3) USER MOD Single : A 19 TYR OH : rot 132:sc= -4.62! USER MOD Single : A 21 ASN : amide:sc= -2.09! C(o=-2.1!,f=-8.9!) USER MOD Single : B 5 HIS : no HE2:sc= -6.65! C(o=-6.6!,f=-7.4!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.00109 USER MOD Single : B 10 HIS :FLIP no HE2:sc= 0.321 F(o=-2.2!,f=0.32) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 60:sc= -0.273 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.556 3.223 1.502 1.00 0.00 N ATOM 11 CA ILE A 2 -5.597 4.214 2.067 1.00 0.00 C ATOM 12 C ILE A 2 -4.992 5.040 0.923 1.00 0.00 C ATOM 13 O ILE A 2 -4.013 5.736 1.097 1.00 0.00 O ATOM 14 CB ILE A 2 -4.503 3.460 2.856 1.00 0.00 C ATOM 15 CG1 ILE A 2 -4.328 4.119 4.226 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.159 3.479 2.113 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.950 5.589 4.040 1.00 0.00 C ATOM 0 HA ILE A 2 -6.106 4.896 2.748 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.817 2.422 2.967 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.251 4.040 4.800 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.554 3.602 4.794 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.413 2.940 2.697 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.274 3.001 1.140 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.835 4.510 1.974 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.825 6.059 5.016 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.016 5.657 3.482 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.739 6.101 3.489 1.00 0.00 H new ATOM 29 N VAL A 3 -5.571 4.961 -0.245 1.00 0.00 N ATOM 30 CA VAL A 3 -5.037 5.730 -1.399 1.00 0.00 C ATOM 31 C VAL A 3 -4.822 7.193 -0.998 1.00 0.00 C ATOM 32 O VAL A 3 -3.916 7.849 -1.469 1.00 0.00 O ATOM 33 CB VAL A 3 -6.045 5.658 -2.542 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.393 6.159 -3.829 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.500 4.210 -2.730 1.00 0.00 C ATOM 0 H VAL A 3 -6.394 4.394 -0.447 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.083 5.307 -1.713 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.907 6.282 -2.306 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.113 6.108 -4.646 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.069 7.191 -3.695 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.530 5.536 -4.066 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.220 4.158 -3.547 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.638 3.586 -2.966 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.966 3.853 -1.812 1.00 0.00 H new ATOM 45 N GLU A 4 -5.654 7.709 -0.137 1.00 0.00 N ATOM 46 CA GLU A 4 -5.504 9.131 0.287 1.00 0.00 C ATOM 47 C GLU A 4 -4.101 9.362 0.853 1.00 0.00 C ATOM 48 O GLU A 4 -3.604 10.472 0.869 1.00 0.00 O ATOM 49 CB GLU A 4 -6.545 9.454 1.360 1.00 0.00 C ATOM 50 CG GLU A 4 -7.915 9.634 0.705 1.00 0.00 C ATOM 51 CD GLU A 4 -8.811 10.478 1.615 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.700 11.692 1.559 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.592 9.896 2.348 1.00 0.00 O ATOM 0 H GLU A 4 -6.432 7.208 0.292 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.653 9.780 -0.576 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.585 8.651 2.096 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.263 10.362 1.893 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.805 10.119 -0.265 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.374 8.662 0.525 1.00 0.00 H new ATOM 60 N GLN A 5 -3.457 8.329 1.323 1.00 0.00 N ATOM 61 CA GLN A 5 -2.088 8.502 1.889 1.00 0.00 C ATOM 62 C GLN A 5 -1.048 7.965 0.905 1.00 0.00 C ATOM 63 O GLN A 5 0.095 8.380 0.909 1.00 0.00 O ATOM 64 CB GLN A 5 -1.985 7.736 3.210 1.00 0.00 C ATOM 65 CG GLN A 5 -1.031 8.468 4.155 1.00 0.00 C ATOM 66 CD GLN A 5 -1.051 7.788 5.526 1.00 0.00 C ATOM 67 OE1 GLN A 5 -1.156 6.581 5.615 1.00 0.00 O ATOM 68 NE2 GLN A 5 -0.954 8.516 6.605 1.00 0.00 N ATOM 0 H GLN A 5 -3.818 7.375 1.340 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.901 9.562 2.064 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.970 7.647 3.668 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.626 6.723 3.028 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.020 8.459 3.747 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.327 9.513 4.251 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.866 9.529 6.530 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.966 8.071 7.523 1.00 0.00 H new ATOM 77 N CYS A 6 -1.429 7.043 0.064 1.00 0.00 N ATOM 78 CA CYS A 6 -0.454 6.480 -0.914 1.00 0.00 C ATOM 79 C CYS A 6 -0.613 7.185 -2.263 1.00 0.00 C ATOM 80 O CYS A 6 0.170 6.989 -3.170 1.00 0.00 O ATOM 81 CB CYS A 6 -0.712 4.982 -1.089 1.00 0.00 C ATOM 82 SG CYS A 6 -0.580 4.157 0.518 1.00 0.00 S ATOM 0 H CYS A 6 -2.371 6.655 0.011 1.00 0.00 H new ATOM 0 HA CYS A 6 0.559 6.634 -0.542 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.703 4.820 -1.513 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.008 4.557 -1.789 1.00 0.00 H new ATOM 87 N CYS A 7 -1.620 8.002 -2.403 1.00 0.00 N ATOM 88 CA CYS A 7 -1.824 8.713 -3.696 1.00 0.00 C ATOM 89 C CYS A 7 -1.680 10.222 -3.480 1.00 0.00 C ATOM 90 O CYS A 7 -1.100 10.922 -4.287 1.00 0.00 O ATOM 91 CB CYS A 7 -3.222 8.405 -4.232 1.00 0.00 C ATOM 92 SG CYS A 7 -3.395 9.096 -5.895 1.00 0.00 S ATOM 0 H CYS A 7 -2.309 8.208 -1.680 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.077 8.378 -4.416 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.385 7.328 -4.255 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.978 8.828 -3.570 1.00 0.00 H new ATOM 97 N THR A 8 -2.204 10.732 -2.398 1.00 0.00 N ATOM 98 CA THR A 8 -2.096 12.194 -2.135 1.00 0.00 C ATOM 99 C THR A 8 -0.902 12.462 -1.217 1.00 0.00 C ATOM 100 O THR A 8 -0.372 13.555 -1.175 1.00 0.00 O ATOM 101 CB THR A 8 -3.379 12.689 -1.464 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.260 11.592 -1.266 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.053 13.734 -2.353 1.00 0.00 C ATOM 0 H THR A 8 -2.702 10.198 -1.685 1.00 0.00 H new ATOM 0 HA THR A 8 -1.953 12.722 -3.078 1.00 0.00 H new ATOM 0 HB THR A 8 -3.136 13.139 -0.502 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.398 11.453 -0.306 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.967 14.085 -1.873 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.376 14.575 -2.504 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.298 13.288 -3.317 1.00 0.00 H new ATOM 111 N SER A 9 -0.472 11.475 -0.483 1.00 0.00 N ATOM 112 CA SER A 9 0.688 11.675 0.430 1.00 0.00 C ATOM 113 C SER A 9 1.798 10.686 0.068 1.00 0.00 C ATOM 114 O SER A 9 1.826 10.142 -1.018 1.00 0.00 O ATOM 115 CB SER A 9 0.245 11.435 1.874 1.00 0.00 C ATOM 116 OG SER A 9 0.376 12.642 2.613 1.00 0.00 O ATOM 0 H SER A 9 -0.874 10.537 -0.475 1.00 0.00 H new ATOM 0 HA SER A 9 1.061 12.694 0.327 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.789 11.092 1.897 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.851 10.650 2.327 1.00 0.00 H new ATOM 0 HG SER A 9 0.091 12.491 3.539 1.00 0.00 H new ATOM 122 N ILE A 10 2.712 10.449 0.968 1.00 0.00 N ATOM 123 CA ILE A 10 3.817 9.498 0.674 1.00 0.00 C ATOM 124 C ILE A 10 3.505 8.144 1.317 1.00 0.00 C ATOM 125 O ILE A 10 3.030 8.070 2.433 1.00 0.00 O ATOM 126 CB ILE A 10 5.125 10.044 1.247 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.563 11.267 0.439 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.204 8.966 1.167 1.00 0.00 C ATOM 129 CD1 ILE A 10 4.835 12.510 0.956 1.00 0.00 C ATOM 0 H ILE A 10 2.740 10.874 1.895 1.00 0.00 H new ATOM 0 HA ILE A 10 3.916 9.376 -0.405 1.00 0.00 H new ATOM 0 HB ILE A 10 4.976 10.331 2.288 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.641 11.404 0.522 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.341 11.116 -0.618 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.137 9.354 1.575 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.891 8.095 1.742 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.355 8.679 0.126 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.148 13.381 0.380 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.759 12.372 0.850 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.079 12.664 2.007 1.00 0.00 H new ATOM 141 N CYS A 11 3.768 7.071 0.622 1.00 0.00 N ATOM 142 CA CYS A 11 3.487 5.725 1.195 1.00 0.00 C ATOM 143 C CYS A 11 4.715 4.829 1.021 1.00 0.00 C ATOM 144 O CYS A 11 5.187 4.612 -0.077 1.00 0.00 O ATOM 145 CB CYS A 11 2.294 5.099 0.469 1.00 0.00 C ATOM 146 SG CYS A 11 0.820 5.222 1.512 1.00 0.00 S ATOM 0 H CYS A 11 4.165 7.069 -0.317 1.00 0.00 H new ATOM 0 HA CYS A 11 3.256 5.824 2.256 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.124 5.608 -0.480 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.503 4.054 0.238 1.00 0.00 H new ATOM 151 N SER A 12 5.236 4.307 2.097 1.00 0.00 N ATOM 152 CA SER A 12 6.432 3.425 1.992 1.00 0.00 C ATOM 153 C SER A 12 5.980 1.967 1.889 1.00 0.00 C ATOM 154 O SER A 12 5.122 1.522 2.626 1.00 0.00 O ATOM 155 CB SER A 12 7.308 3.600 3.232 1.00 0.00 C ATOM 156 OG SER A 12 6.731 2.887 4.317 1.00 0.00 O ATOM 0 H SER A 12 4.885 4.453 3.044 1.00 0.00 H new ATOM 0 HA SER A 12 7.004 3.694 1.104 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.315 3.233 3.035 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.397 4.657 3.482 1.00 0.00 H new ATOM 0 HG SER A 12 7.291 2.995 5.114 1.00 0.00 H new ATOM 162 N LEU A 13 6.545 1.219 0.981 1.00 0.00 N ATOM 163 CA LEU A 13 6.140 -0.207 0.835 1.00 0.00 C ATOM 164 C LEU A 13 6.021 -0.846 2.218 1.00 0.00 C ATOM 165 O LEU A 13 5.230 -1.744 2.430 1.00 0.00 O ATOM 166 CB LEU A 13 7.189 -0.958 0.013 1.00 0.00 C ATOM 167 CG LEU A 13 8.569 -0.748 0.634 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.030 -2.042 1.306 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.561 -0.360 -0.462 1.00 0.00 C ATOM 0 H LEU A 13 7.269 1.534 0.335 1.00 0.00 H new ATOM 0 HA LEU A 13 5.178 -0.260 0.326 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.950 -2.021 -0.017 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.184 -0.601 -1.017 1.00 0.00 H new ATOM 0 HG LEU A 13 8.518 0.046 1.379 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.015 -1.891 1.749 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.320 -2.320 2.085 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.084 -2.838 0.564 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.547 -0.209 -0.023 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.612 -1.156 -1.205 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.232 0.562 -0.941 1.00 0.00 H new ATOM 181 N TYR A 14 6.795 -0.388 3.163 1.00 0.00 N ATOM 182 CA TYR A 14 6.713 -0.970 4.530 1.00 0.00 C ATOM 183 C TYR A 14 5.263 -0.902 5.009 1.00 0.00 C ATOM 184 O TYR A 14 4.672 -1.897 5.379 1.00 0.00 O ATOM 185 CB TYR A 14 7.607 -0.173 5.482 1.00 0.00 C ATOM 186 CG TYR A 14 8.299 -1.120 6.432 1.00 0.00 C ATOM 187 CD1 TYR A 14 9.522 -1.704 6.074 1.00 0.00 C ATOM 188 CD2 TYR A 14 7.720 -1.418 7.672 1.00 0.00 C ATOM 189 CE1 TYR A 14 10.164 -2.583 6.955 1.00 0.00 C ATOM 190 CE2 TYR A 14 8.362 -2.297 8.554 1.00 0.00 C ATOM 191 CZ TYR A 14 9.585 -2.881 8.195 1.00 0.00 C ATOM 192 OH TYR A 14 10.218 -3.747 9.063 1.00 0.00 O ATOM 0 H TYR A 14 7.478 0.361 3.048 1.00 0.00 H new ATOM 0 HA TYR A 14 7.048 -2.007 4.512 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.345 0.395 4.915 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.010 0.548 6.041 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.970 -1.476 5.118 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.777 -0.970 7.949 1.00 0.00 H new ATOM 0 HE1 TYR A 14 11.107 -3.032 6.678 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.915 -2.525 9.510 1.00 0.00 H new ATOM 0 HH TYR A 14 9.682 -3.843 9.878 1.00 0.00 H new ATOM 202 N GLN A 15 4.679 0.265 4.991 1.00 0.00 N ATOM 203 CA GLN A 15 3.264 0.396 5.434 1.00 0.00 C ATOM 204 C GLN A 15 2.383 -0.467 4.531 1.00 0.00 C ATOM 205 O GLN A 15 1.472 -1.132 4.980 1.00 0.00 O ATOM 206 CB GLN A 15 2.827 1.860 5.326 1.00 0.00 C ATOM 207 CG GLN A 15 2.752 2.479 6.724 1.00 0.00 C ATOM 208 CD GLN A 15 4.017 2.128 7.510 1.00 0.00 C ATOM 209 OE1 GLN A 15 5.101 2.108 6.963 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.922 1.848 8.782 1.00 0.00 N ATOM 0 H GLN A 15 5.121 1.133 4.688 1.00 0.00 H new ATOM 0 HA GLN A 15 3.168 0.069 6.469 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.533 2.416 4.709 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.855 1.925 4.836 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.648 3.561 6.648 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.871 2.110 7.249 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.011 1.865 9.241 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.758 1.612 9.316 1.00 0.00 H new ATOM 219 N LEU A 16 2.656 -0.462 3.255 1.00 0.00 N ATOM 220 CA LEU A 16 1.850 -1.280 2.312 1.00 0.00 C ATOM 221 C LEU A 16 1.790 -2.723 2.804 1.00 0.00 C ATOM 222 O LEU A 16 0.738 -3.327 2.865 1.00 0.00 O ATOM 223 CB LEU A 16 2.522 -1.260 0.946 1.00 0.00 C ATOM 224 CG LEU A 16 2.041 -0.050 0.159 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.728 -0.052 -1.199 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.525 -0.133 -0.033 1.00 0.00 C ATOM 0 H LEU A 16 3.407 0.077 2.825 1.00 0.00 H new ATOM 0 HA LEU A 16 0.841 -0.872 2.248 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.605 -1.224 1.063 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.291 -2.176 0.402 1.00 0.00 H new ATOM 0 HG LEU A 16 2.281 0.866 0.698 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.394 0.810 -1.777 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.808 0.000 -1.061 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.475 -0.967 -1.734 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.182 0.734 -0.597 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.277 -1.043 -0.580 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.035 -0.150 0.941 1.00 0.00 H new ATOM 238 N GLU A 17 2.917 -3.284 3.143 1.00 0.00 N ATOM 239 CA GLU A 17 2.930 -4.692 3.615 1.00 0.00 C ATOM 240 C GLU A 17 1.787 -4.909 4.606 1.00 0.00 C ATOM 241 O GLU A 17 1.293 -6.007 4.770 1.00 0.00 O ATOM 242 CB GLU A 17 4.265 -4.993 4.300 1.00 0.00 C ATOM 243 CG GLU A 17 4.400 -6.501 4.515 1.00 0.00 C ATOM 244 CD GLU A 17 5.145 -6.765 5.826 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.150 -6.113 6.054 1.00 0.00 O ATOM 246 OE2 GLU A 17 4.698 -7.616 6.577 1.00 0.00 O ATOM 0 H GLU A 17 3.828 -2.827 3.113 1.00 0.00 H new ATOM 0 HA GLU A 17 2.803 -5.359 2.763 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.090 -4.627 3.689 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.321 -4.472 5.256 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.414 -6.965 4.545 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.939 -6.951 3.681 1.00 0.00 H new ATOM 253 N ASN A 18 1.361 -3.869 5.272 1.00 0.00 N ATOM 254 CA ASN A 18 0.250 -4.015 6.254 1.00 0.00 C ATOM 255 C ASN A 18 -1.011 -4.497 5.536 1.00 0.00 C ATOM 256 O ASN A 18 -1.971 -4.907 6.156 1.00 0.00 O ATOM 257 CB ASN A 18 -0.024 -2.664 6.915 1.00 0.00 C ATOM 258 CG ASN A 18 -1.070 -2.841 8.017 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.123 -3.868 8.663 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.912 -1.874 8.261 1.00 0.00 N ATOM 0 H ASN A 18 1.735 -2.925 5.178 1.00 0.00 H new ATOM 0 HA ASN A 18 0.532 -4.743 7.015 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.897 -2.258 7.334 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.379 -1.949 6.173 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.614 -1.981 8.994 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.868 -1.011 7.719 1.00 0.00 H new ATOM 267 N TYR A 19 -1.019 -4.454 4.231 1.00 0.00 N ATOM 268 CA TYR A 19 -2.221 -4.911 3.479 1.00 0.00 C ATOM 269 C TYR A 19 -2.032 -6.369 3.050 1.00 0.00 C ATOM 270 O TYR A 19 -2.923 -6.984 2.501 1.00 0.00 O ATOM 271 CB TYR A 19 -2.413 -4.029 2.245 1.00 0.00 C ATOM 272 CG TYR A 19 -2.639 -2.603 2.685 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.799 -2.264 3.394 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.686 -1.618 2.391 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.007 -0.942 3.807 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.894 -0.295 2.806 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.056 0.042 3.512 1.00 0.00 C ATOM 278 OH TYR A 19 -3.261 1.345 3.922 1.00 0.00 O ATOM 0 H TYR A 19 -0.246 -4.122 3.654 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.102 -4.836 4.117 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.536 -4.089 1.600 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.263 -4.381 1.660 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.533 -3.023 3.622 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.791 -1.878 1.845 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.901 -0.682 4.353 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.159 0.464 2.582 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.449 1.683 4.354 1.00 0.00 H new ATOM 288 N CYS A 20 -0.878 -6.927 3.301 1.00 0.00 N ATOM 289 CA CYS A 20 -0.633 -8.344 2.911 1.00 0.00 C ATOM 290 C CYS A 20 -1.612 -9.253 3.658 1.00 0.00 C ATOM 291 O CYS A 20 -1.538 -9.405 4.862 1.00 0.00 O ATOM 292 CB CYS A 20 0.802 -8.729 3.276 1.00 0.00 C ATOM 293 SG CYS A 20 1.506 -9.749 1.959 1.00 0.00 S ATOM 0 H CYS A 20 -0.095 -6.462 3.760 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.779 -8.459 1.837 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.405 -7.832 3.418 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.815 -9.275 4.219 1.00 0.00 H new ATOM 298 N ASN A 21 -2.530 -9.859 2.956 1.00 0.00 N ATOM 299 CA ASN A 21 -3.510 -10.756 3.628 1.00 0.00 C ATOM 300 C ASN A 21 -2.866 -12.122 3.877 1.00 0.00 C ATOM 301 O ASN A 21 -1.876 -12.167 4.590 1.00 0.00 O ATOM 302 CB ASN A 21 -4.745 -10.925 2.739 1.00 0.00 C ATOM 303 CG ASN A 21 -4.360 -11.672 1.460 1.00 0.00 C ATOM 304 OD1 ASN A 21 -3.192 -11.863 1.182 1.00 0.00 O ATOM 305 ND2 ASN A 21 -5.298 -12.106 0.664 1.00 0.00 N ATOM 306 OXT ASN A 21 -3.373 -13.100 3.353 1.00 0.00 O ATOM 0 H ASN A 21 -2.643 -9.771 1.946 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.808 -10.317 4.580 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.518 -11.476 3.275 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.163 -9.949 2.490 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.051 -12.605 -0.191 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.278 -11.946 0.896 1.00 0.00 H new ATOM 383 N HIS B 5 4.582 8.972 -4.206 1.00 0.00 N ATOM 384 CA HIS B 5 3.096 8.831 -4.166 1.00 0.00 C ATOM 385 C HIS B 5 2.641 7.970 -5.345 1.00 0.00 C ATOM 386 O HIS B 5 2.929 8.266 -6.488 1.00 0.00 O ATOM 387 CB HIS B 5 2.444 10.214 -4.263 1.00 0.00 C ATOM 388 CG HIS B 5 3.266 11.216 -3.497 1.00 0.00 C ATOM 389 ND1 HIS B 5 4.576 11.478 -3.837 1.00 0.00 N ATOM 390 CD2 HIS B 5 2.955 12.003 -2.423 1.00 0.00 C ATOM 391 CE1 HIS B 5 5.020 12.402 -2.972 1.00 0.00 C ATOM 392 NE2 HIS B 5 4.063 12.753 -2.089 1.00 0.00 N ATOM 0 HA HIS B 5 2.800 8.359 -3.229 1.00 0.00 H new ATOM 0 HB2 HIS B 5 2.364 10.517 -5.307 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.431 10.178 -3.863 1.00 0.00 H new ATOM 0 HD1 HIS B 5 5.105 11.052 -4.598 1.00 0.00 H new ATOM 0 HD2 HIS B 5 2.000 12.032 -1.920 1.00 0.00 H new ATOM 0 HE1 HIS B 5 6.019 12.813 -2.981 1.00 0.00 H new ATOM 400 N LEU B 6 1.935 6.904 -5.080 1.00 0.00 N ATOM 401 CA LEU B 6 1.471 6.027 -6.190 1.00 0.00 C ATOM 402 C LEU B 6 -0.058 5.969 -6.193 1.00 0.00 C ATOM 403 O LEU B 6 -0.701 6.220 -5.194 1.00 0.00 O ATOM 404 CB LEU B 6 2.036 4.621 -5.997 1.00 0.00 C ATOM 405 CG LEU B 6 3.567 4.669 -6.054 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.110 3.254 -6.234 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.012 5.536 -7.234 1.00 0.00 C ATOM 0 H LEU B 6 1.661 6.604 -4.145 1.00 0.00 H new ATOM 0 HA LEU B 6 1.818 6.431 -7.141 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.710 4.216 -5.039 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.654 3.955 -6.771 1.00 0.00 H new ATOM 0 HG LEU B 6 3.950 5.095 -5.127 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.199 3.285 -6.275 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.796 2.634 -5.394 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.724 2.831 -7.162 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.101 5.568 -7.272 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.629 5.112 -8.162 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.623 6.547 -7.110 1.00 0.00 H new ATOM 419 N CYS B 7 -0.644 5.638 -7.310 1.00 0.00 N ATOM 420 CA CYS B 7 -2.129 5.562 -7.381 1.00 0.00 C ATOM 421 C CYS B 7 -2.537 4.468 -8.369 1.00 0.00 C ATOM 422 O CYS B 7 -1.710 3.725 -8.858 1.00 0.00 O ATOM 423 CB CYS B 7 -2.686 6.907 -7.855 1.00 0.00 C ATOM 424 SG CYS B 7 -1.888 8.248 -6.940 1.00 0.00 S ATOM 0 H CYS B 7 -0.157 5.416 -8.178 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.528 5.329 -6.394 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.512 7.028 -8.924 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.765 6.940 -7.702 1.00 0.00 H new ATOM 429 N GLY B 8 -3.805 4.375 -8.669 1.00 0.00 N ATOM 430 CA GLY B 8 -4.285 3.338 -9.633 1.00 0.00 C ATOM 431 C GLY B 8 -3.515 2.031 -9.436 1.00 0.00 C ATOM 432 O GLY B 8 -3.058 1.720 -8.351 1.00 0.00 O ATOM 0 H GLY B 8 -4.535 4.976 -8.286 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.351 3.165 -9.489 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.155 3.694 -10.655 1.00 0.00 H new ATOM 436 N SER B 9 -3.369 1.260 -10.479 1.00 0.00 N ATOM 437 CA SER B 9 -2.633 -0.027 -10.362 1.00 0.00 C ATOM 438 C SER B 9 -1.192 0.243 -9.919 1.00 0.00 C ATOM 439 O SER B 9 -0.537 -0.602 -9.342 1.00 0.00 O ATOM 440 CB SER B 9 -2.624 -0.736 -11.715 1.00 0.00 C ATOM 441 OG SER B 9 -2.226 0.182 -12.723 1.00 0.00 O ATOM 0 H SER B 9 -3.730 1.469 -11.410 1.00 0.00 H new ATOM 0 HA SER B 9 -3.127 -0.659 -9.624 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.940 -1.585 -11.689 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.615 -1.132 -11.938 1.00 0.00 H new ATOM 0 HG SER B 9 -2.217 -0.270 -13.592 1.00 0.00 H new ATOM 447 N HIS B 10 -0.692 1.418 -10.187 1.00 0.00 N ATOM 448 CA HIS B 10 0.711 1.741 -9.784 1.00 0.00 C ATOM 449 C HIS B 10 0.846 1.603 -8.270 1.00 0.00 C ATOM 450 O HIS B 10 1.726 0.926 -7.774 1.00 0.00 O ATOM 451 CB HIS B 10 1.064 3.179 -10.187 1.00 0.00 C ATOM 452 CG HIS B 10 0.308 3.574 -11.425 1.00 0.00 C ATOM 453 ND1 HIS B 10 -0.900 4.194 -11.578 1.00 0.00 N flip ATOM 454 CD2 HIS B 10 0.810 3.329 -12.686 1.00 0.00 C flip ATOM 455 CE1 HIS B 10 -1.159 4.338 -12.925 1.00 0.00 C flip ATOM 456 NE2 HIS B 10 -0.095 3.799 -13.556 1.00 0.00 N flip ATOM 0 H HIS B 10 -1.190 2.168 -10.666 1.00 0.00 H new ATOM 0 HA HIS B 10 1.389 1.051 -10.287 1.00 0.00 H new ATOM 0 HB2 HIS B 10 0.823 3.862 -9.372 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.136 3.261 -10.366 1.00 0.00 H new ATOM 0 HD1 HIS B 10 -1.510 4.500 -10.820 1.00 0.00 H new ATOM 0 HD2 HIS B 10 1.749 2.852 -12.926 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -2.030 4.787 -13.379 1.00 0.00 H new ATOM 464 N LEU B 11 -0.013 2.243 -7.529 1.00 0.00 N ATOM 465 CA LEU B 11 0.076 2.149 -6.049 1.00 0.00 C ATOM 466 C LEU B 11 -0.019 0.679 -5.620 1.00 0.00 C ATOM 467 O LEU B 11 0.675 0.241 -4.723 1.00 0.00 O ATOM 468 CB LEU B 11 -1.037 2.996 -5.419 1.00 0.00 C ATOM 469 CG LEU B 11 -2.233 2.131 -5.042 1.00 0.00 C ATOM 470 CD1 LEU B 11 -1.973 1.472 -3.690 1.00 0.00 C ATOM 471 CD2 LEU B 11 -3.460 3.018 -4.945 1.00 0.00 C ATOM 0 H LEU B 11 -0.771 2.826 -7.884 1.00 0.00 H new ATOM 0 HA LEU B 11 1.034 2.537 -5.703 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.656 3.503 -4.532 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.350 3.771 -6.119 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.390 1.358 -5.795 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.827 0.852 -3.417 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.080 0.851 -3.754 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.826 2.242 -2.932 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.326 2.413 -4.676 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.299 3.780 -4.183 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.638 3.499 -5.907 1.00 0.00 H new ATOM 483 N VAL B 12 -0.854 -0.095 -6.263 1.00 0.00 N ATOM 484 CA VAL B 12 -0.949 -1.536 -5.881 1.00 0.00 C ATOM 485 C VAL B 12 0.224 -2.285 -6.496 1.00 0.00 C ATOM 486 O VAL B 12 0.756 -3.197 -5.906 1.00 0.00 O ATOM 487 CB VAL B 12 -2.264 -2.174 -6.343 1.00 0.00 C ATOM 488 CG1 VAL B 12 -3.211 -2.280 -5.156 1.00 0.00 C ATOM 489 CG2 VAL B 12 -2.927 -1.327 -7.422 1.00 0.00 C ATOM 0 H VAL B 12 -1.465 0.201 -7.024 1.00 0.00 H new ATOM 0 HA VAL B 12 -0.923 -1.600 -4.793 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.046 -3.161 -6.751 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.149 -2.733 -5.478 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.756 -2.898 -4.382 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.407 -1.285 -4.757 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.858 -1.799 -7.734 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.139 -0.334 -7.026 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.259 -1.241 -8.279 1.00 0.00 H new ATOM 499 N GLU B 13 0.653 -1.892 -7.664 1.00 0.00 N ATOM 500 CA GLU B 13 1.818 -2.584 -8.278 1.00 0.00 C ATOM 501 C GLU B 13 2.893 -2.684 -7.204 1.00 0.00 C ATOM 502 O GLU B 13 3.648 -3.634 -7.139 1.00 0.00 O ATOM 503 CB GLU B 13 2.340 -1.777 -9.466 1.00 0.00 C ATOM 504 CG GLU B 13 1.407 -1.969 -10.663 1.00 0.00 C ATOM 505 CD GLU B 13 2.143 -2.732 -11.767 1.00 0.00 C ATOM 506 OE1 GLU B 13 2.430 -3.900 -11.562 1.00 0.00 O ATOM 507 OE2 GLU B 13 2.405 -2.136 -12.797 1.00 0.00 O ATOM 0 H GLU B 13 0.252 -1.131 -8.213 1.00 0.00 H new ATOM 0 HA GLU B 13 1.536 -3.572 -8.641 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.400 -0.721 -9.204 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.349 -2.099 -9.723 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.516 -2.518 -10.359 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.073 -1.001 -11.036 1.00 0.00 H new ATOM 514 N ALA B 14 2.927 -1.716 -6.328 1.00 0.00 N ATOM 515 CA ALA B 14 3.904 -1.749 -5.214 1.00 0.00 C ATOM 516 C ALA B 14 3.447 -2.841 -4.250 1.00 0.00 C ATOM 517 O ALA B 14 4.203 -3.714 -3.874 1.00 0.00 O ATOM 518 CB ALA B 14 3.920 -0.396 -4.505 1.00 0.00 C ATOM 0 H ALA B 14 2.314 -0.901 -6.341 1.00 0.00 H new ATOM 0 HA ALA B 14 4.910 -1.954 -5.579 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.639 -0.423 -3.686 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.205 0.382 -5.213 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.927 -0.181 -4.109 1.00 0.00 H new ATOM 524 N LEU B 15 2.191 -2.819 -3.879 1.00 0.00 N ATOM 525 CA LEU B 15 1.666 -3.881 -2.978 1.00 0.00 C ATOM 526 C LEU B 15 1.833 -5.220 -3.690 1.00 0.00 C ATOM 527 O LEU B 15 2.362 -6.173 -3.153 1.00 0.00 O ATOM 528 CB LEU B 15 0.181 -3.637 -2.711 1.00 0.00 C ATOM 529 CG LEU B 15 0.028 -2.749 -1.481 1.00 0.00 C ATOM 530 CD1 LEU B 15 -1.439 -2.360 -1.318 1.00 0.00 C ATOM 531 CD2 LEU B 15 0.489 -3.517 -0.239 1.00 0.00 C ATOM 0 H LEU B 15 1.512 -2.113 -4.162 1.00 0.00 H new ATOM 0 HA LEU B 15 2.204 -3.876 -2.030 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.282 -3.162 -3.576 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.333 -4.586 -2.555 1.00 0.00 H new ATOM 0 HG LEU B 15 0.634 -1.851 -1.601 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.552 -1.725 -0.439 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.772 -1.817 -2.203 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.042 -3.259 -1.195 1.00 0.00 H new ATOM 0 HD21 LEU B 15 0.380 -2.884 0.641 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.120 -4.413 -0.119 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.535 -3.801 -0.355 1.00 0.00 H new ATOM 543 N TYR B 16 1.394 -5.275 -4.915 1.00 0.00 N ATOM 544 CA TYR B 16 1.518 -6.517 -5.718 1.00 0.00 C ATOM 545 C TYR B 16 2.923 -7.097 -5.533 1.00 0.00 C ATOM 546 O TYR B 16 3.138 -8.286 -5.655 1.00 0.00 O ATOM 547 CB TYR B 16 1.295 -6.161 -7.189 1.00 0.00 C ATOM 548 CG TYR B 16 0.331 -7.137 -7.813 1.00 0.00 C ATOM 549 CD1 TYR B 16 0.583 -8.512 -7.744 1.00 0.00 C ATOM 550 CD2 TYR B 16 -0.815 -6.664 -8.467 1.00 0.00 C ATOM 551 CE1 TYR B 16 -0.314 -9.417 -8.326 1.00 0.00 C ATOM 552 CE2 TYR B 16 -1.711 -7.568 -9.050 1.00 0.00 C ATOM 553 CZ TYR B 16 -1.461 -8.946 -8.980 1.00 0.00 C ATOM 554 OH TYR B 16 -2.344 -9.838 -9.554 1.00 0.00 O ATOM 0 H TYR B 16 0.947 -4.497 -5.400 1.00 0.00 H new ATOM 0 HA TYR B 16 0.783 -7.255 -5.398 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.904 -5.147 -7.271 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.244 -6.181 -7.725 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.468 -8.875 -7.243 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -1.007 -5.603 -8.521 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.122 -10.478 -8.271 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.594 -7.204 -9.553 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.085 -9.346 -9.965 1.00 0.00 H new ATOM 564 N LEU B 17 3.880 -6.259 -5.240 1.00 0.00 N ATOM 565 CA LEU B 17 5.271 -6.751 -5.043 1.00 0.00 C ATOM 566 C LEU B 17 5.494 -7.066 -3.563 1.00 0.00 C ATOM 567 O LEU B 17 6.067 -8.080 -3.215 1.00 0.00 O ATOM 568 CB LEU B 17 6.256 -5.673 -5.492 1.00 0.00 C ATOM 569 CG LEU B 17 7.679 -6.094 -5.124 1.00 0.00 C ATOM 570 CD1 LEU B 17 7.897 -7.567 -5.483 1.00 0.00 C ATOM 571 CD2 LEU B 17 8.673 -5.235 -5.902 1.00 0.00 C ATOM 0 H LEU B 17 3.757 -5.253 -5.129 1.00 0.00 H new ATOM 0 HA LEU B 17 5.428 -7.655 -5.632 1.00 0.00 H new ATOM 0 HB2 LEU B 17 6.178 -5.520 -6.568 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.013 -4.723 -5.017 1.00 0.00 H new ATOM 0 HG LEU B 17 7.828 -5.959 -4.053 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.913 -7.860 -5.218 1.00 0.00 H new ATOM 0 HD12 LEU B 17 7.186 -8.184 -4.933 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.747 -7.707 -6.554 1.00 0.00 H new ATOM 0 HD21 LEU B 17 9.690 -5.531 -5.644 1.00 0.00 H new ATOM 0 HD22 LEU B 17 8.515 -5.374 -6.971 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.525 -4.186 -5.647 1.00 0.00 H new ATOM 583 N VAL B 18 5.044 -6.208 -2.687 1.00 0.00 N ATOM 584 CA VAL B 18 5.232 -6.466 -1.232 1.00 0.00 C ATOM 585 C VAL B 18 4.841 -7.916 -0.932 1.00 0.00 C ATOM 586 O VAL B 18 5.569 -8.650 -0.295 1.00 0.00 O ATOM 587 CB VAL B 18 4.362 -5.486 -0.421 1.00 0.00 C ATOM 588 CG1 VAL B 18 2.980 -6.084 -0.134 1.00 0.00 C ATOM 589 CG2 VAL B 18 5.061 -5.169 0.903 1.00 0.00 C ATOM 0 H VAL B 18 4.556 -5.342 -2.916 1.00 0.00 H new ATOM 0 HA VAL B 18 6.274 -6.314 -0.951 1.00 0.00 H new ATOM 0 HB VAL B 18 4.229 -4.576 -1.006 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.387 -5.371 0.439 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.475 -6.302 -1.075 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.094 -7.005 0.438 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.449 -4.476 1.481 1.00 0.00 H new ATOM 0 HG22 VAL B 18 5.200 -6.089 1.470 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.032 -4.716 0.703 1.00 0.00 H new ATOM 599 N CYS B 19 3.695 -8.328 -1.394 1.00 0.00 N ATOM 600 CA CYS B 19 3.247 -9.727 -1.149 1.00 0.00 C ATOM 601 C CYS B 19 3.712 -10.615 -2.305 1.00 0.00 C ATOM 602 O CYS B 19 4.615 -11.416 -2.163 1.00 0.00 O ATOM 603 CB CYS B 19 1.721 -9.765 -1.055 1.00 0.00 C ATOM 604 SG CYS B 19 1.174 -8.676 0.281 1.00 0.00 S ATOM 0 H CYS B 19 3.046 -7.754 -1.933 1.00 0.00 H new ATOM 0 HA CYS B 19 3.675 -10.091 -0.215 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.279 -9.449 -2.000 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.382 -10.784 -0.870 1.00 0.00 H new ATOM 619 N GLU B 21 2.617 -13.090 -3.230 1.00 0.00 N ATOM 620 CA GLU B 21 2.402 -14.514 -2.849 1.00 0.00 C ATOM 621 C GLU B 21 1.246 -14.603 -1.850 1.00 0.00 C ATOM 622 O GLU B 21 0.445 -15.513 -1.892 1.00 0.00 O ATOM 623 CB GLU B 21 3.677 -15.068 -2.208 1.00 0.00 C ATOM 624 CG GLU B 21 3.399 -16.457 -1.627 1.00 0.00 C ATOM 625 CD GLU B 21 3.880 -16.507 -0.176 1.00 0.00 C ATOM 626 OE1 GLU B 21 5.060 -16.286 0.044 1.00 0.00 O ATOM 627 OE2 GLU B 21 3.062 -16.766 0.691 1.00 0.00 O ATOM 0 HA GLU B 21 2.160 -15.098 -3.737 1.00 0.00 H new ATOM 0 HB2 GLU B 21 4.473 -15.126 -2.950 1.00 0.00 H new ATOM 0 HB3 GLU B 21 4.022 -14.396 -1.422 1.00 0.00 H new ATOM 0 HG2 GLU B 21 2.333 -16.677 -1.676 1.00 0.00 H new ATOM 0 HG3 GLU B 21 3.909 -17.219 -2.217 1.00 0.00 H new ATOM 634 N ARG B 22 1.157 -13.662 -0.952 1.00 0.00 N ATOM 635 CA ARG B 22 0.056 -13.687 0.050 1.00 0.00 C ATOM 636 C ARG B 22 -1.263 -13.322 -0.633 1.00 0.00 C ATOM 637 O ARG B 22 -2.233 -14.050 -0.567 1.00 0.00 O ATOM 638 CB ARG B 22 0.349 -12.673 1.157 1.00 0.00 C ATOM 639 CG ARG B 22 1.028 -13.381 2.332 1.00 0.00 C ATOM 640 CD ARG B 22 -0.004 -13.663 3.424 1.00 0.00 C ATOM 641 NE ARG B 22 0.203 -15.035 3.964 1.00 0.00 N ATOM 642 CZ ARG B 22 0.841 -15.206 5.088 1.00 0.00 C ATOM 643 NH1 ARG B 22 1.785 -14.373 5.436 1.00 0.00 N ATOM 644 NH2 ARG B 22 0.538 -16.208 5.866 1.00 0.00 N ATOM 0 H ARG B 22 1.801 -12.875 -0.869 1.00 0.00 H new ATOM 0 HA ARG B 22 -0.019 -14.686 0.480 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.992 -11.879 0.777 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.577 -12.203 1.488 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.481 -14.314 1.996 1.00 0.00 H new ATOM 0 HG3 ARG B 22 1.832 -12.761 2.728 1.00 0.00 H new ATOM 0 HD2 ARG B 22 0.088 -12.929 4.224 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -1.012 -13.569 3.019 1.00 0.00 H new ATOM 0 HE ARG B 22 -0.155 -15.842 3.454 1.00 0.00 H new ATOM 0 HH11 ARG B 22 2.023 -13.589 4.828 1.00 0.00 H new ATOM 0 HH12 ARG B 22 2.284 -14.507 6.315 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -0.199 -16.859 5.595 1.00 0.00 H new ATOM 0 HH22 ARG B 22 1.038 -16.340 6.745 1.00 0.00 H new ATOM 668 N PHE B 24 -2.312 -9.427 -1.437 1.00 0.00 N ATOM 669 CA PHE B 24 -2.749 -8.131 -0.847 1.00 0.00 C ATOM 670 C PHE B 24 -4.187 -7.824 -1.286 1.00 0.00 C ATOM 671 O PHE B 24 -4.800 -8.582 -2.010 1.00 0.00 O ATOM 672 CB PHE B 24 -1.811 -7.016 -1.332 1.00 0.00 C ATOM 673 CG PHE B 24 -2.200 -6.601 -2.733 1.00 0.00 C ATOM 674 CD1 PHE B 24 -3.178 -5.615 -2.920 1.00 0.00 C ATOM 675 CD2 PHE B 24 -1.599 -7.213 -3.841 1.00 0.00 C ATOM 676 CE1 PHE B 24 -3.555 -5.241 -4.215 1.00 0.00 C ATOM 677 CE2 PHE B 24 -1.975 -6.836 -5.136 1.00 0.00 C ATOM 678 CZ PHE B 24 -2.954 -5.851 -5.324 1.00 0.00 C ATOM 0 HA PHE B 24 -2.713 -8.192 0.241 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.868 -6.160 -0.659 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.778 -7.364 -1.318 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.641 -5.144 -2.065 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.847 -7.974 -3.696 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.309 -4.482 -4.359 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -1.510 -7.305 -5.991 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.245 -5.562 -6.323 1.00 0.00 H new ATOM 688 N PHE B 25 -4.725 -6.713 -0.860 1.00 0.00 N ATOM 689 CA PHE B 25 -6.114 -6.359 -1.261 1.00 0.00 C ATOM 690 C PHE B 25 -6.259 -4.839 -1.319 1.00 0.00 C ATOM 691 O PHE B 25 -6.235 -4.165 -0.308 1.00 0.00 O ATOM 692 CB PHE B 25 -7.097 -6.927 -0.241 1.00 0.00 C ATOM 693 CG PHE B 25 -6.804 -6.345 1.121 1.00 0.00 C ATOM 694 CD1 PHE B 25 -5.738 -6.842 1.880 1.00 0.00 C ATOM 695 CD2 PHE B 25 -7.597 -5.304 1.623 1.00 0.00 C ATOM 696 CE1 PHE B 25 -5.463 -6.302 3.142 1.00 0.00 C ATOM 697 CE2 PHE B 25 -7.323 -4.763 2.887 1.00 0.00 C ATOM 698 CZ PHE B 25 -6.256 -5.262 3.647 1.00 0.00 C ATOM 0 H PHE B 25 -4.262 -6.037 -0.252 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.326 -6.779 -2.244 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.120 -6.692 -0.536 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.016 -8.014 -0.209 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -5.127 -7.643 1.491 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.418 -4.919 1.037 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -4.640 -6.686 3.726 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -7.934 -3.962 3.275 1.00 0.00 H new ATOM 0 HZ PHE B 25 -6.045 -4.846 4.621 1.00 0.00 H new ATOM 708 N TYR B 26 -6.412 -4.295 -2.493 1.00 0.00 N ATOM 709 CA TYR B 26 -6.562 -2.820 -2.614 1.00 0.00 C ATOM 710 C TYR B 26 -7.884 -2.495 -3.312 1.00 0.00 C ATOM 711 O TYR B 26 -8.238 -3.097 -4.306 1.00 0.00 O ATOM 712 CB TYR B 26 -5.402 -2.251 -3.426 1.00 0.00 C ATOM 713 CG TYR B 26 -5.025 -0.901 -2.869 1.00 0.00 C ATOM 714 CD1 TYR B 26 -4.343 -0.812 -1.649 1.00 0.00 C ATOM 715 CD2 TYR B 26 -5.363 0.264 -3.570 1.00 0.00 C ATOM 716 CE1 TYR B 26 -3.997 0.443 -1.129 1.00 0.00 C ATOM 717 CE2 TYR B 26 -5.016 1.519 -3.050 1.00 0.00 C ATOM 718 CZ TYR B 26 -4.334 1.607 -1.829 1.00 0.00 C ATOM 719 OH TYR B 26 -3.994 2.842 -1.316 1.00 0.00 O ATOM 0 H TYR B 26 -6.440 -4.808 -3.374 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.559 -2.374 -1.619 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.548 -2.927 -3.385 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.686 -2.159 -4.474 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.084 -1.710 -1.109 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -5.890 0.195 -4.510 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -3.471 0.512 -0.188 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -5.274 2.418 -3.590 1.00 0.00 H new ATOM 0 HH TYR B 26 -3.021 2.898 -1.216 1.00 0.00 H new