USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 486 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 42 MET CE :methyl -130:sc= -2.12 (180deg=-7.78!) USER MOD Set 1.2: A 56 HIS :FLIP no HE2:sc= -1.58 F(o=-5,f=-3.7) USER MOD Set 2.1: A 27 THR OG1 : rot -33:sc= 0.645 USER MOD Set 2.2: A 28 THR OG1 : rot 104:sc= 1.25 USER MOD Set 3.1: A 8 CYS SG : rot -164:sc= 0.424 USER MOD Set 3.2: A 65 HIS :FLIP no HE2:sc= 0.376 F(o=-0.13,f=0.8) 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 19 CYS SG : rot 47:sc= -0.0576 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 CYS SG : rot 176:sc= -1.37 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.247 K(o=-0.25,f=-3!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -2 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.079 X(o=-0.079,f=-0.00066) USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.31 X(o=-0.31,f=-0.1) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 GLN : amide:sc= -0.136 X(o=-0.14,f=-0.57) USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 8 -7.874 8.486 -2.942 1.00 0.00 N ATOM 42 CA CYS A 8 -6.536 7.863 -3.166 1.00 0.00 C ATOM 43 C CYS A 8 -6.467 6.491 -2.489 1.00 0.00 C ATOM 44 O CYS A 8 -5.421 6.064 -2.040 1.00 0.00 O ATOM 45 CB CYS A 8 -5.542 8.830 -2.519 1.00 0.00 C ATOM 46 SG CYS A 8 -4.036 8.922 -3.520 1.00 0.00 S ATOM 0 HA CYS A 8 -6.326 7.703 -4.224 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.990 9.819 -2.428 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.299 8.496 -1.510 1.00 0.00 H new ATOM 0 HG CYS A 8 -3.079 9.451 -2.817 1.00 0.00 H new ATOM 52 N SER A 9 -7.582 5.813 -2.388 1.00 0.00 N ATOM 53 CA SER A 9 -7.596 4.479 -1.710 1.00 0.00 C ATOM 54 C SER A 9 -6.642 3.502 -2.404 1.00 0.00 C ATOM 55 O SER A 9 -5.860 3.878 -3.255 1.00 0.00 O ATOM 56 CB SER A 9 -9.037 3.981 -1.833 1.00 0.00 C ATOM 57 OG SER A 9 -9.341 3.766 -3.205 1.00 0.00 O ATOM 0 H SER A 9 -8.485 6.125 -2.746 1.00 0.00 H new ATOM 0 HA SER A 9 -7.270 4.555 -0.673 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.164 3.056 -1.271 1.00 0.00 H new ATOM 0 HB3 SER A 9 -9.725 4.711 -1.406 1.00 0.00 H new ATOM 0 HG SER A 9 -10.263 3.445 -3.289 1.00 0.00 H new ATOM 63 N ILE A 10 -6.693 2.253 -2.020 1.00 0.00 N ATOM 64 CA ILE A 10 -5.781 1.231 -2.622 1.00 0.00 C ATOM 65 C ILE A 10 -6.158 0.942 -4.079 1.00 0.00 C ATOM 66 O ILE A 10 -5.297 0.725 -4.903 1.00 0.00 O ATOM 67 CB ILE A 10 -5.955 -0.026 -1.753 1.00 0.00 C ATOM 68 CG1 ILE A 10 -5.551 0.289 -0.303 1.00 0.00 C ATOM 69 CG2 ILE A 10 -5.081 -1.165 -2.293 1.00 0.00 C ATOM 70 CD1 ILE A 10 -4.087 0.747 -0.245 1.00 0.00 C ATOM 0 H ILE A 10 -7.331 1.893 -1.310 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.747 1.576 -2.640 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.000 -0.335 -1.782 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.199 1.067 0.101 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.687 -0.595 0.320 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.212 -2.050 -1.671 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.375 -1.395 -3.317 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.035 -0.860 -2.275 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.815 0.966 0.787 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.443 -0.044 -0.630 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.962 1.644 -0.852 1.00 0.00 H new ATOM 82 N VAL A 11 -7.427 0.895 -4.391 1.00 0.00 N ATOM 83 CA VAL A 11 -7.838 0.573 -5.797 1.00 0.00 C ATOM 84 C VAL A 11 -7.234 1.584 -6.790 1.00 0.00 C ATOM 85 O VAL A 11 -6.636 1.198 -7.777 1.00 0.00 O ATOM 86 CB VAL A 11 -9.372 0.657 -5.783 1.00 0.00 C ATOM 87 CG1 VAL A 11 -9.932 0.475 -7.199 1.00 0.00 C ATOM 88 CG2 VAL A 11 -9.929 -0.442 -4.875 1.00 0.00 C ATOM 0 H VAL A 11 -8.194 1.064 -3.741 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.486 -0.408 -6.117 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.668 1.637 -5.410 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -11.020 0.537 -7.171 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -9.540 1.258 -7.849 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -9.634 -0.500 -7.586 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -11.017 -0.386 -4.862 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -9.620 -1.417 -5.252 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -9.547 -0.307 -3.863 1.00 0.00 H new ATOM 98 N SER A 12 -7.390 2.863 -6.548 1.00 0.00 N ATOM 99 CA SER A 12 -6.823 3.877 -7.498 1.00 0.00 C ATOM 100 C SER A 12 -5.298 3.727 -7.615 1.00 0.00 C ATOM 101 O SER A 12 -4.738 3.819 -8.691 1.00 0.00 O ATOM 102 CB SER A 12 -7.183 5.237 -6.897 1.00 0.00 C ATOM 103 OG SER A 12 -8.598 5.363 -6.838 1.00 0.00 O ATOM 0 H SER A 12 -7.881 3.249 -5.741 1.00 0.00 H new ATOM 0 HA SER A 12 -7.225 3.754 -8.504 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.756 5.331 -5.899 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.760 6.039 -7.502 1.00 0.00 H new ATOM 0 HG SER A 12 -8.833 6.232 -6.452 1.00 0.00 H new ATOM 109 N PHE A 13 -4.627 3.512 -6.513 1.00 0.00 N ATOM 110 CA PHE A 13 -3.132 3.369 -6.542 1.00 0.00 C ATOM 111 C PHE A 13 -2.696 2.191 -7.428 1.00 0.00 C ATOM 112 O PHE A 13 -1.717 2.281 -8.148 1.00 0.00 O ATOM 113 CB PHE A 13 -2.729 3.131 -5.078 1.00 0.00 C ATOM 114 CG PHE A 13 -1.229 2.943 -4.970 1.00 0.00 C ATOM 115 CD1 PHE A 13 -0.359 4.024 -5.176 1.00 0.00 C ATOM 116 CD2 PHE A 13 -0.711 1.680 -4.660 1.00 0.00 C ATOM 117 CE1 PHE A 13 1.024 3.838 -5.071 1.00 0.00 C ATOM 118 CE2 PHE A 13 0.672 1.497 -4.555 1.00 0.00 C ATOM 119 CZ PHE A 13 1.539 2.575 -4.761 1.00 0.00 C ATOM 0 H PHE A 13 -5.048 3.428 -5.588 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.652 4.252 -6.965 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.042 3.977 -4.465 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.242 2.250 -4.691 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.756 4.999 -5.416 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.379 0.846 -4.502 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.694 4.670 -5.229 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.071 0.522 -4.315 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.606 2.432 -4.681 1.00 0.00 H new ATOM 129 N LEU A 14 -3.394 1.088 -7.365 1.00 0.00 N ATOM 130 CA LEU A 14 -3.006 -0.103 -8.184 1.00 0.00 C ATOM 131 C LEU A 14 -3.032 0.227 -9.680 1.00 0.00 C ATOM 132 O LEU A 14 -2.173 -0.201 -10.429 1.00 0.00 O ATOM 133 CB LEU A 14 -4.046 -1.177 -7.854 1.00 0.00 C ATOM 134 CG LEU A 14 -3.840 -1.663 -6.416 1.00 0.00 C ATOM 135 CD1 LEU A 14 -4.998 -2.582 -6.019 1.00 0.00 C ATOM 136 CD2 LEU A 14 -2.515 -2.430 -6.313 1.00 0.00 C ATOM 0 H LEU A 14 -4.219 0.958 -6.780 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.992 -0.432 -7.957 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.051 -0.773 -7.972 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.954 -2.012 -8.548 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.810 -0.805 -5.745 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.853 -2.929 -4.996 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.937 -2.033 -6.086 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.029 -3.439 -6.692 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.372 -2.774 -5.289 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.539 -3.289 -6.984 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.692 -1.773 -6.593 1.00 0.00 H new ATOM 148 N ALA A 15 -4.009 0.981 -10.116 1.00 0.00 N ATOM 149 CA ALA A 15 -4.089 1.337 -11.569 1.00 0.00 C ATOM 150 C ALA A 15 -2.835 2.106 -11.995 1.00 0.00 C ATOM 151 O ALA A 15 -2.272 1.859 -13.044 1.00 0.00 O ATOM 152 CB ALA A 15 -5.338 2.212 -11.708 1.00 0.00 C ATOM 0 H ALA A 15 -4.753 1.365 -9.533 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.149 0.453 -12.204 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.459 2.510 -12.749 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.214 1.649 -11.388 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.231 3.101 -11.086 1.00 0.00 H new ATOM 158 N ARG A 16 -2.398 3.037 -11.184 1.00 0.00 N ATOM 159 CA ARG A 16 -1.178 3.827 -11.535 1.00 0.00 C ATOM 160 C ARG A 16 0.040 2.912 -11.646 1.00 0.00 C ATOM 161 O ARG A 16 0.982 3.209 -12.357 1.00 0.00 O ATOM 162 CB ARG A 16 -0.992 4.829 -10.396 1.00 0.00 C ATOM 163 CG ARG A 16 -2.081 5.901 -10.476 1.00 0.00 C ATOM 164 CD ARG A 16 -1.856 6.945 -9.381 1.00 0.00 C ATOM 165 NE ARG A 16 -2.962 7.928 -9.555 1.00 0.00 N ATOM 166 CZ ARG A 16 -2.701 9.133 -9.985 1.00 0.00 C ATOM 167 NH1 ARG A 16 -2.215 10.028 -9.168 1.00 0.00 N ATOM 168 NH2 ARG A 16 -2.923 9.443 -11.234 1.00 0.00 N ATOM 0 H ARG A 16 -2.833 3.284 -10.295 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.287 4.327 -12.497 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.041 4.317 -9.435 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.007 5.291 -10.461 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.064 6.378 -11.456 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.064 5.444 -10.360 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -1.883 6.491 -8.391 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.882 7.423 -9.485 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.922 7.660 -9.338 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.039 9.786 -8.193 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -2.011 10.969 -9.505 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.300 8.744 -11.874 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.719 10.384 -11.570 1.00 0.00 H new ATOM 182 N LEU A 17 0.026 1.796 -10.963 1.00 0.00 N ATOM 183 CA LEU A 17 1.181 0.853 -11.042 1.00 0.00 C ATOM 184 C LEU A 17 0.860 -0.303 -12.005 1.00 0.00 C ATOM 185 O LEU A 17 1.610 -1.257 -12.102 1.00 0.00 O ATOM 186 CB LEU A 17 1.349 0.327 -9.614 1.00 0.00 C ATOM 187 CG LEU A 17 2.710 -0.357 -9.472 1.00 0.00 C ATOM 188 CD1 LEU A 17 3.821 0.683 -9.629 1.00 0.00 C ATOM 189 CD2 LEU A 17 2.811 -1.004 -8.088 1.00 0.00 C ATOM 0 H LEU A 17 -0.736 1.497 -10.354 1.00 0.00 H new ATOM 0 HA LEU A 17 2.086 1.333 -11.415 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.268 1.148 -8.902 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.551 -0.378 -9.380 1.00 0.00 H new ATOM 0 HG LEU A 17 2.816 -1.122 -10.241 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.791 0.197 -9.528 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.748 1.147 -10.612 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.716 1.447 -8.859 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.780 -1.492 -7.984 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.707 -0.238 -7.320 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.018 -1.743 -7.973 1.00 0.00 H new ATOM 201 N GLY A 18 -0.246 -0.232 -12.715 1.00 0.00 N ATOM 202 CA GLY A 18 -0.604 -1.331 -13.657 1.00 0.00 C ATOM 203 C GLY A 18 -0.949 -2.582 -12.848 1.00 0.00 C ATOM 204 O GLY A 18 -0.725 -3.695 -13.286 1.00 0.00 O ATOM 0 H GLY A 18 -0.911 0.541 -12.679 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.452 -1.036 -14.276 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.227 -1.535 -14.332 1.00 0.00 H new ATOM 208 N CYS A 19 -1.479 -2.403 -11.663 1.00 0.00 N ATOM 209 CA CYS A 19 -1.825 -3.580 -10.808 1.00 0.00 C ATOM 210 C CYS A 19 -3.339 -3.668 -10.597 1.00 0.00 C ATOM 211 O CYS A 19 -4.052 -2.696 -10.754 1.00 0.00 O ATOM 212 CB CYS A 19 -1.114 -3.316 -9.481 1.00 0.00 C ATOM 213 SG CYS A 19 0.678 -3.301 -9.746 1.00 0.00 S ATOM 0 H CYS A 19 -1.687 -1.493 -11.251 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.520 -4.523 -11.262 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.439 -2.362 -9.066 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.378 -4.085 -8.756 1.00 0.00 H new ATOM 0 HG CYS A 19 0.958 -2.565 -10.780 1.00 0.00 H new ATOM 219 N SER A 20 -3.836 -4.830 -10.237 1.00 0.00 N ATOM 220 CA SER A 20 -5.308 -4.997 -10.005 1.00 0.00 C ATOM 221 C SER A 20 -5.601 -6.419 -9.501 1.00 0.00 C ATOM 222 O SER A 20 -6.460 -6.629 -8.666 1.00 0.00 O ATOM 223 CB SER A 20 -5.971 -4.769 -11.371 1.00 0.00 C ATOM 224 OG SER A 20 -7.004 -3.802 -11.233 1.00 0.00 O ATOM 0 H SER A 20 -3.282 -5.674 -10.093 1.00 0.00 H new ATOM 0 HA SER A 20 -5.684 -4.301 -9.255 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.231 -4.428 -12.095 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.381 -5.705 -11.751 1.00 0.00 H new ATOM 0 HG SER A 20 -7.429 -3.651 -12.103 1.00 0.00 H new ATOM 230 N SER A 21 -4.895 -7.394 -10.019 1.00 0.00 N ATOM 231 CA SER A 21 -5.123 -8.814 -9.596 1.00 0.00 C ATOM 232 C SER A 21 -4.867 -8.997 -8.095 1.00 0.00 C ATOM 233 O SER A 21 -5.387 -9.912 -7.485 1.00 0.00 O ATOM 234 CB SER A 21 -4.124 -9.639 -10.408 1.00 0.00 C ATOM 235 OG SER A 21 -4.512 -9.635 -11.775 1.00 0.00 O ATOM 0 H SER A 21 -4.166 -7.268 -10.721 1.00 0.00 H new ATOM 0 HA SER A 21 -6.154 -9.120 -9.772 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.121 -9.225 -10.302 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.088 -10.661 -10.031 1.00 0.00 H new ATOM 0 HG SER A 21 -3.872 -10.162 -12.298 1.00 0.00 H new ATOM 241 N CYS A 22 -4.078 -8.141 -7.494 1.00 0.00 N ATOM 242 CA CYS A 22 -3.797 -8.275 -6.029 1.00 0.00 C ATOM 243 C CYS A 22 -4.817 -7.485 -5.192 1.00 0.00 C ATOM 244 O CYS A 22 -4.731 -7.445 -3.978 1.00 0.00 O ATOM 245 CB CYS A 22 -2.397 -7.694 -5.848 1.00 0.00 C ATOM 246 SG CYS A 22 -1.189 -8.802 -6.612 1.00 0.00 S ATOM 0 H CYS A 22 -3.616 -7.356 -7.953 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.867 -9.311 -5.697 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.339 -6.705 -6.303 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.176 -7.571 -4.788 1.00 0.00 H new ATOM 0 HG CYS A 22 -0.004 -8.273 -6.534 1.00 0.00 H new ATOM 252 N LEU A 23 -5.764 -6.839 -5.829 1.00 0.00 N ATOM 253 CA LEU A 23 -6.770 -6.030 -5.070 1.00 0.00 C ATOM 254 C LEU A 23 -7.554 -6.907 -4.088 1.00 0.00 C ATOM 255 O LEU A 23 -7.834 -6.497 -2.978 1.00 0.00 O ATOM 256 CB LEU A 23 -7.706 -5.460 -6.142 1.00 0.00 C ATOM 257 CG LEU A 23 -8.794 -4.601 -5.487 1.00 0.00 C ATOM 258 CD1 LEU A 23 -8.168 -3.354 -4.863 1.00 0.00 C ATOM 259 CD2 LEU A 23 -9.815 -4.184 -6.546 1.00 0.00 C ATOM 0 H LEU A 23 -5.884 -6.837 -6.842 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.296 -5.250 -4.475 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.136 -4.860 -6.852 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -8.164 -6.273 -6.706 1.00 0.00 H new ATOM 0 HG LEU A 23 -9.289 -5.180 -4.707 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.947 -2.749 -4.400 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -7.441 -3.651 -4.107 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.668 -2.772 -5.637 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.590 -3.573 -6.083 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -9.316 -3.608 -7.326 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -10.268 -5.073 -6.985 1.00 0.00 H new ATOM 271 N ASP A 24 -7.927 -8.098 -4.485 1.00 0.00 N ATOM 272 CA ASP A 24 -8.718 -8.986 -3.570 1.00 0.00 C ATOM 273 C ASP A 24 -8.008 -9.191 -2.225 1.00 0.00 C ATOM 274 O ASP A 24 -8.648 -9.262 -1.190 1.00 0.00 O ATOM 275 CB ASP A 24 -8.845 -10.320 -4.310 1.00 0.00 C ATOM 276 CG ASP A 24 -9.835 -10.176 -5.470 1.00 0.00 C ATOM 277 OD1 ASP A 24 -10.745 -9.368 -5.355 1.00 0.00 O ATOM 278 OD2 ASP A 24 -9.669 -10.876 -6.454 1.00 0.00 O ATOM 0 H ASP A 24 -7.720 -8.496 -5.401 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.687 -8.544 -3.338 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -7.871 -10.631 -4.687 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -9.184 -11.096 -3.624 1.00 0.00 H new ATOM 283 N TYR A 25 -6.705 -9.305 -2.225 1.00 0.00 N ATOM 284 CA TYR A 25 -5.976 -9.527 -0.934 1.00 0.00 C ATOM 285 C TYR A 25 -6.216 -8.360 0.038 1.00 0.00 C ATOM 286 O TYR A 25 -6.400 -8.567 1.223 1.00 0.00 O ATOM 287 CB TYR A 25 -4.498 -9.619 -1.325 1.00 0.00 C ATOM 288 CG TYR A 25 -4.247 -10.960 -1.973 1.00 0.00 C ATOM 289 CD1 TYR A 25 -4.189 -12.115 -1.186 1.00 0.00 C ATOM 290 CD2 TYR A 25 -4.082 -11.048 -3.359 1.00 0.00 C ATOM 291 CE1 TYR A 25 -3.968 -13.361 -1.785 1.00 0.00 C ATOM 292 CE2 TYR A 25 -3.857 -12.294 -3.959 1.00 0.00 C ATOM 293 CZ TYR A 25 -3.802 -13.449 -3.172 1.00 0.00 C ATOM 294 OH TYR A 25 -3.585 -14.678 -3.764 1.00 0.00 O ATOM 0 H TYR A 25 -6.115 -9.255 -3.055 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.318 -10.425 -0.420 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -4.239 -8.814 -2.012 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -3.867 -9.502 -0.444 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.315 -12.046 -0.116 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -4.128 -10.156 -3.966 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -3.926 -14.253 -1.178 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -3.726 -12.363 -5.029 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.492 -14.563 -4.733 1.00 0.00 H new ATOM 304 N PHE A 26 -6.208 -7.145 -0.449 1.00 0.00 N ATOM 305 CA PHE A 26 -6.434 -5.968 0.454 1.00 0.00 C ATOM 306 C PHE A 26 -7.884 -5.915 0.950 1.00 0.00 C ATOM 307 O PHE A 26 -8.143 -5.596 2.090 1.00 0.00 O ATOM 308 CB PHE A 26 -6.130 -4.736 -0.400 1.00 0.00 C ATOM 309 CG PHE A 26 -4.645 -4.636 -0.637 1.00 0.00 C ATOM 310 CD1 PHE A 26 -3.844 -3.933 0.271 1.00 0.00 C ATOM 311 CD2 PHE A 26 -4.067 -5.234 -1.763 1.00 0.00 C ATOM 312 CE1 PHE A 26 -2.466 -3.830 0.057 1.00 0.00 C ATOM 313 CE2 PHE A 26 -2.687 -5.131 -1.977 1.00 0.00 C ATOM 314 CZ PHE A 26 -1.887 -4.429 -1.068 1.00 0.00 C ATOM 0 H PHE A 26 -6.055 -6.914 -1.431 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.802 -6.027 1.340 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -6.656 -4.803 -1.352 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -6.489 -3.837 0.101 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.291 -3.470 1.138 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.684 -5.774 -2.466 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.849 -3.289 0.759 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.240 -5.594 -2.844 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.823 -4.349 -1.235 1.00 0.00 H new ATOM 324 N THR A 27 -8.821 -6.214 0.093 1.00 0.00 N ATOM 325 CA THR A 27 -10.260 -6.163 0.510 1.00 0.00 C ATOM 326 C THR A 27 -10.550 -7.234 1.566 1.00 0.00 C ATOM 327 O THR A 27 -11.277 -7.001 2.514 1.00 0.00 O ATOM 328 CB THR A 27 -11.074 -6.423 -0.760 1.00 0.00 C ATOM 329 OG1 THR A 27 -10.760 -7.710 -1.270 1.00 0.00 O ATOM 330 CG2 THR A 27 -10.749 -5.355 -1.809 1.00 0.00 C ATOM 0 H THR A 27 -8.658 -6.491 -0.875 1.00 0.00 H new ATOM 0 HA THR A 27 -10.514 -5.201 0.956 1.00 0.00 H new ATOM 0 HB THR A 27 -12.137 -6.379 -0.524 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.818 -7.913 -1.089 1.00 0.00 H new ATOM 0 HG21 THR A 27 -11.330 -5.543 -2.712 1.00 0.00 H new ATOM 0 HG22 THR A 27 -10.999 -4.370 -1.415 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.686 -5.391 -2.048 1.00 0.00 H new ATOM 338 N THR A 28 -9.991 -8.400 1.405 1.00 0.00 N ATOM 339 CA THR A 28 -10.227 -9.501 2.391 1.00 0.00 C ATOM 340 C THR A 28 -9.588 -9.185 3.753 1.00 0.00 C ATOM 341 O THR A 28 -9.905 -9.814 4.745 1.00 0.00 O ATOM 342 CB THR A 28 -9.572 -10.739 1.774 1.00 0.00 C ATOM 343 OG1 THR A 28 -9.940 -10.833 0.406 1.00 0.00 O ATOM 344 CG2 THR A 28 -10.040 -11.990 2.518 1.00 0.00 C ATOM 0 H THR A 28 -9.376 -8.643 0.629 1.00 0.00 H new ATOM 0 HA THR A 28 -11.292 -9.642 2.578 1.00 0.00 H new ATOM 0 HB THR A 28 -8.488 -10.657 1.855 1.00 0.00 H new ATOM 0 HG1 THR A 28 -9.191 -10.542 -0.155 1.00 0.00 H new ATOM 0 HG21 THR A 28 -9.573 -12.871 2.078 1.00 0.00 H new ATOM 0 HG22 THR A 28 -9.757 -11.916 3.568 1.00 0.00 H new ATOM 0 HG23 THR A 28 -11.124 -12.076 2.439 1.00 0.00 H new ATOM 352 N GLN A 29 -8.670 -8.247 3.807 1.00 0.00 N ATOM 353 CA GLN A 29 -7.993 -7.936 5.109 1.00 0.00 C ATOM 354 C GLN A 29 -8.585 -6.694 5.797 1.00 0.00 C ATOM 355 O GLN A 29 -8.252 -6.401 6.931 1.00 0.00 O ATOM 356 CB GLN A 29 -6.534 -7.689 4.725 1.00 0.00 C ATOM 357 CG GLN A 29 -5.942 -8.965 4.115 1.00 0.00 C ATOM 358 CD GLN A 29 -5.259 -9.802 5.205 1.00 0.00 C ATOM 359 OE1 GLN A 29 -5.109 -9.358 6.327 1.00 0.00 O ATOM 360 NE2 GLN A 29 -4.828 -11.003 4.920 1.00 0.00 N ATOM 0 H GLN A 29 -8.362 -7.687 3.012 1.00 0.00 H new ATOM 0 HA GLN A 29 -8.119 -8.748 5.825 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.469 -6.868 4.011 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -5.961 -7.394 5.604 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -6.729 -9.548 3.637 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.221 -8.706 3.339 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.952 -11.380 3.980 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.368 -11.563 5.638 1.00 0.00 H new ATOM 369 N GLY A 30 -9.450 -5.964 5.137 1.00 0.00 N ATOM 370 CA GLY A 30 -10.048 -4.748 5.776 1.00 0.00 C ATOM 371 C GLY A 30 -9.228 -3.491 5.435 1.00 0.00 C ATOM 372 O GLY A 30 -9.411 -2.447 6.033 1.00 0.00 O ATOM 0 H GLY A 30 -9.768 -6.155 4.187 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -11.075 -4.621 5.435 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.085 -4.881 6.857 1.00 0.00 H new ATOM 376 N LEU A 31 -8.353 -3.574 4.463 1.00 0.00 N ATOM 377 CA LEU A 31 -7.551 -2.377 4.067 1.00 0.00 C ATOM 378 C LEU A 31 -8.193 -1.739 2.836 1.00 0.00 C ATOM 379 O LEU A 31 -8.203 -2.310 1.762 1.00 0.00 O ATOM 380 CB LEU A 31 -6.149 -2.899 3.746 1.00 0.00 C ATOM 381 CG LEU A 31 -5.460 -3.348 5.045 1.00 0.00 C ATOM 382 CD1 LEU A 31 -5.419 -4.876 5.107 1.00 0.00 C ATOM 383 CD2 LEU A 31 -4.028 -2.803 5.086 1.00 0.00 C ATOM 0 H LEU A 31 -8.160 -4.420 3.927 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.509 -1.620 4.851 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.211 -3.733 3.047 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.561 -2.120 3.261 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.022 -2.963 5.896 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -4.930 -5.190 6.029 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.436 -5.268 5.084 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.862 -5.260 4.252 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.543 -3.123 6.008 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.469 -3.184 4.231 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -4.052 -1.714 5.048 1.00 0.00 H new ATOM 395 N THR A 32 -8.745 -0.567 2.996 1.00 0.00 N ATOM 396 CA THR A 32 -9.415 0.112 1.848 1.00 0.00 C ATOM 397 C THR A 32 -8.906 1.546 1.689 1.00 0.00 C ATOM 398 O THR A 32 -9.606 2.399 1.174 1.00 0.00 O ATOM 399 CB THR A 32 -10.901 0.102 2.208 1.00 0.00 C ATOM 400 OG1 THR A 32 -11.073 0.632 3.516 1.00 0.00 O ATOM 401 CG2 THR A 32 -11.425 -1.334 2.166 1.00 0.00 C ATOM 0 H THR A 32 -8.761 -0.048 3.874 1.00 0.00 H new ATOM 0 HA THR A 32 -9.215 -0.389 0.901 1.00 0.00 H new ATOM 0 HB THR A 32 -11.454 0.711 1.493 1.00 0.00 H new ATOM 0 HG1 THR A 32 -12.025 0.628 3.748 1.00 0.00 H new ATOM 0 HG21 THR A 32 -12.484 -1.342 2.423 1.00 0.00 H new ATOM 0 HG22 THR A 32 -11.291 -1.741 1.164 1.00 0.00 H new ATOM 0 HG23 THR A 32 -10.874 -1.944 2.882 1.00 0.00 H new ATOM 409 N THR A 33 -7.698 1.822 2.114 1.00 0.00 N ATOM 410 CA THR A 33 -7.154 3.207 1.971 1.00 0.00 C ATOM 411 C THR A 33 -5.622 3.188 1.950 1.00 0.00 C ATOM 412 O THR A 33 -4.982 2.453 2.685 1.00 0.00 O ATOM 413 CB THR A 33 -7.671 3.984 3.189 1.00 0.00 C ATOM 414 OG1 THR A 33 -7.783 3.116 4.311 1.00 0.00 O ATOM 415 CG2 THR A 33 -9.040 4.586 2.862 1.00 0.00 C ATOM 0 H THR A 33 -7.067 1.151 2.552 1.00 0.00 H new ATOM 0 HA THR A 33 -7.473 3.669 1.037 1.00 0.00 H new ATOM 0 HB THR A 33 -6.969 4.782 3.431 1.00 0.00 H new ATOM 0 HG1 THR A 33 -8.112 3.621 5.084 1.00 0.00 H new ATOM 0 HG21 THR A 33 -9.410 5.139 3.726 1.00 0.00 H new ATOM 0 HG22 THR A 33 -8.947 5.261 2.012 1.00 0.00 H new ATOM 0 HG23 THR A 33 -9.739 3.787 2.616 1.00 0.00 H new ATOM 423 N ILE A 34 -5.032 3.999 1.113 1.00 0.00 N ATOM 424 CA ILE A 34 -3.545 4.053 1.024 1.00 0.00 C ATOM 425 C ILE A 34 -2.950 4.457 2.379 1.00 0.00 C ATOM 426 O ILE A 34 -1.916 3.963 2.787 1.00 0.00 O ATOM 427 CB ILE A 34 -3.257 5.105 -0.059 1.00 0.00 C ATOM 428 CG1 ILE A 34 -1.765 5.110 -0.355 1.00 0.00 C ATOM 429 CG2 ILE A 34 -3.701 6.497 0.407 1.00 0.00 C ATOM 430 CD1 ILE A 34 -1.516 5.723 -1.733 1.00 0.00 C ATOM 0 H ILE A 34 -5.522 4.632 0.481 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.099 3.091 0.772 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.815 4.854 -0.961 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.235 5.679 0.408 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.374 4.093 -0.323 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.488 7.227 -0.374 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.771 6.487 0.613 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.159 6.767 1.313 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.446 5.725 -1.942 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.033 5.135 -2.492 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.891 6.746 -1.749 1.00 0.00 H new ATOM 442 N TYR A 35 -3.605 5.351 3.075 1.00 0.00 N ATOM 443 CA TYR A 35 -3.097 5.804 4.408 1.00 0.00 C ATOM 444 C TYR A 35 -2.908 4.614 5.358 1.00 0.00 C ATOM 445 O TYR A 35 -2.162 4.694 6.315 1.00 0.00 O ATOM 446 CB TYR A 35 -4.166 6.758 4.943 1.00 0.00 C ATOM 447 CG TYR A 35 -4.066 8.070 4.206 1.00 0.00 C ATOM 448 CD1 TYR A 35 -3.054 8.978 4.535 1.00 0.00 C ATOM 449 CD2 TYR A 35 -4.980 8.378 3.190 1.00 0.00 C ATOM 450 CE1 TYR A 35 -2.953 10.194 3.852 1.00 0.00 C ATOM 451 CE2 TYR A 35 -4.880 9.596 2.506 1.00 0.00 C ATOM 452 CZ TYR A 35 -3.866 10.503 2.837 1.00 0.00 C ATOM 453 OH TYR A 35 -3.766 11.703 2.162 1.00 0.00 O ATOM 0 H TYR A 35 -4.476 5.790 2.776 1.00 0.00 H new ATOM 0 HA TYR A 35 -2.124 6.287 4.325 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -5.158 6.326 4.809 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -4.029 6.916 6.013 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -2.349 8.739 5.318 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -5.761 7.677 2.935 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -2.171 10.894 4.107 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -5.585 9.836 1.724 1.00 0.00 H new ATOM 0 HH TYR A 35 -4.476 11.760 1.488 1.00 0.00 H new ATOM 463 N GLN A 36 -3.569 3.515 5.097 1.00 0.00 N ATOM 464 CA GLN A 36 -3.420 2.320 5.983 1.00 0.00 C ATOM 465 C GLN A 36 -2.015 1.726 5.847 1.00 0.00 C ATOM 466 O GLN A 36 -1.436 1.271 6.816 1.00 0.00 O ATOM 467 CB GLN A 36 -4.465 1.316 5.485 1.00 0.00 C ATOM 468 CG GLN A 36 -5.869 1.816 5.828 1.00 0.00 C ATOM 469 CD GLN A 36 -6.230 1.379 7.248 1.00 0.00 C ATOM 470 OE1 GLN A 36 -6.458 2.203 8.112 1.00 0.00 O ATOM 471 NE2 GLN A 36 -6.293 0.105 7.527 1.00 0.00 N ATOM 0 H GLN A 36 -4.205 3.393 4.309 1.00 0.00 H new ATOM 0 HA GLN A 36 -3.562 2.574 7.033 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -4.370 1.183 4.407 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -4.294 0.342 5.943 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -5.910 2.902 5.748 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -6.593 1.417 5.118 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -6.102 -0.586 6.802 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -6.534 -0.199 8.470 1.00 0.00 H new ATOM 480 N ILE A 37 -1.472 1.706 4.653 1.00 0.00 N ATOM 481 CA ILE A 37 -0.107 1.111 4.467 1.00 0.00 C ATOM 482 C ILE A 37 0.954 2.181 4.159 1.00 0.00 C ATOM 483 O ILE A 37 2.020 1.871 3.662 1.00 0.00 O ATOM 484 CB ILE A 37 -0.243 0.128 3.298 1.00 0.00 C ATOM 485 CG1 ILE A 37 -0.686 0.869 2.031 1.00 0.00 C ATOM 486 CG2 ILE A 37 -1.280 -0.945 3.643 1.00 0.00 C ATOM 487 CD1 ILE A 37 -0.574 -0.074 0.831 1.00 0.00 C ATOM 0 H ILE A 37 -1.908 2.071 3.806 1.00 0.00 H new ATOM 0 HA ILE A 37 0.229 0.620 5.380 1.00 0.00 H new ATOM 0 HB ILE A 37 0.725 -0.340 3.120 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.713 1.218 2.140 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.065 1.751 1.875 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -1.374 -1.642 2.810 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.961 -1.486 4.534 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.244 -0.472 3.831 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -0.888 0.448 -0.073 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.460 -0.401 0.720 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -1.214 -0.942 0.989 1.00 0.00 H new ATOM 499 N GLU A 38 0.685 3.430 4.460 1.00 0.00 N ATOM 500 CA GLU A 38 1.698 4.504 4.191 1.00 0.00 C ATOM 501 C GLU A 38 2.999 4.239 4.961 1.00 0.00 C ATOM 502 O GLU A 38 4.079 4.510 4.470 1.00 0.00 O ATOM 503 CB GLU A 38 1.056 5.813 4.657 1.00 0.00 C ATOM 504 CG GLU A 38 0.192 6.383 3.533 1.00 0.00 C ATOM 505 CD GLU A 38 1.090 6.801 2.366 1.00 0.00 C ATOM 506 OE1 GLU A 38 1.998 7.582 2.595 1.00 0.00 O ATOM 507 OE2 GLU A 38 0.852 6.335 1.263 1.00 0.00 O ATOM 0 H GLU A 38 -0.188 3.752 4.878 1.00 0.00 H new ATOM 0 HA GLU A 38 1.963 4.540 3.134 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.448 5.637 5.544 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.828 6.530 4.937 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -0.531 5.638 3.201 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.376 7.240 3.895 1.00 0.00 H new ATOM 514 N HIS A 39 2.905 3.711 6.156 1.00 0.00 N ATOM 515 CA HIS A 39 4.141 3.427 6.951 1.00 0.00 C ATOM 516 C HIS A 39 4.560 1.956 6.796 1.00 0.00 C ATOM 517 O HIS A 39 5.663 1.582 7.145 1.00 0.00 O ATOM 518 CB HIS A 39 3.756 3.718 8.402 1.00 0.00 C ATOM 519 CG HIS A 39 3.468 5.184 8.565 1.00 0.00 C ATOM 520 ND1 HIS A 39 4.465 6.107 8.842 1.00 0.00 N ATOM 521 CD2 HIS A 39 2.301 5.903 8.497 1.00 0.00 C ATOM 522 CE1 HIS A 39 3.884 7.319 8.928 1.00 0.00 C ATOM 523 NE2 HIS A 39 2.566 7.251 8.726 1.00 0.00 N ATOM 0 H HIS A 39 2.028 3.465 6.615 1.00 0.00 H new ATOM 0 HA HIS A 39 4.985 4.032 6.619 1.00 0.00 H new ATOM 0 HB2 HIS A 39 2.880 3.132 8.680 1.00 0.00 H new ATOM 0 HB3 HIS A 39 4.564 3.420 9.070 1.00 0.00 H new ATOM 0 HD2 HIS A 39 1.325 5.487 8.296 1.00 0.00 H new ATOM 0 HE1 HIS A 39 4.419 8.234 9.135 1.00 0.00 H new ATOM 0 HE2 HIS A 39 1.897 8.021 8.737 1.00 0.00 H new ATOM 531 N TYR A 40 3.687 1.122 6.281 1.00 0.00 N ATOM 532 CA TYR A 40 4.030 -0.324 6.108 1.00 0.00 C ATOM 533 C TYR A 40 5.208 -0.503 5.144 1.00 0.00 C ATOM 534 O TYR A 40 5.324 0.186 4.148 1.00 0.00 O ATOM 535 CB TYR A 40 2.767 -0.970 5.537 1.00 0.00 C ATOM 536 CG TYR A 40 1.862 -1.379 6.673 1.00 0.00 C ATOM 537 CD1 TYR A 40 1.288 -0.404 7.498 1.00 0.00 C ATOM 538 CD2 TYR A 40 1.606 -2.734 6.908 1.00 0.00 C ATOM 539 CE1 TYR A 40 0.456 -0.786 8.558 1.00 0.00 C ATOM 540 CE2 TYR A 40 0.775 -3.116 7.969 1.00 0.00 C ATOM 541 CZ TYR A 40 0.200 -2.142 8.794 1.00 0.00 C ATOM 542 OH TYR A 40 -0.617 -2.518 9.840 1.00 0.00 O ATOM 0 H TYR A 40 2.750 1.382 5.973 1.00 0.00 H new ATOM 0 HA TYR A 40 4.335 -0.778 7.051 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.251 -0.270 4.879 1.00 0.00 H new ATOM 0 HB3 TYR A 40 3.029 -1.839 4.934 1.00 0.00 H new ATOM 0 HD1 TYR A 40 1.487 0.642 7.317 1.00 0.00 H new ATOM 0 HD2 TYR A 40 2.049 -3.486 6.271 1.00 0.00 H new ATOM 0 HE1 TYR A 40 0.012 -0.034 9.194 1.00 0.00 H new ATOM 0 HE2 TYR A 40 0.578 -4.162 8.151 1.00 0.00 H new ATOM 0 HH TYR A 40 -0.691 -3.495 9.863 1.00 0.00 H new ATOM 552 N SER A 41 6.075 -1.439 5.437 1.00 0.00 N ATOM 553 CA SER A 41 7.251 -1.702 4.551 1.00 0.00 C ATOM 554 C SER A 41 7.033 -3.014 3.791 1.00 0.00 C ATOM 555 O SER A 41 5.988 -3.627 3.893 1.00 0.00 O ATOM 556 CB SER A 41 8.445 -1.822 5.495 1.00 0.00 C ATOM 557 OG SER A 41 9.053 -0.546 5.650 1.00 0.00 O ATOM 0 H SER A 41 6.018 -2.038 6.260 1.00 0.00 H new ATOM 0 HA SER A 41 7.403 -0.916 3.811 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.120 -2.203 6.463 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.167 -2.535 5.098 1.00 0.00 H new ATOM 0 HG SER A 41 9.819 -0.620 6.257 1.00 0.00 H new ATOM 563 N MET A 42 8.004 -3.443 3.027 1.00 0.00 N ATOM 564 CA MET A 42 7.848 -4.717 2.253 1.00 0.00 C ATOM 565 C MET A 42 7.602 -5.909 3.192 1.00 0.00 C ATOM 566 O MET A 42 6.799 -6.775 2.902 1.00 0.00 O ATOM 567 CB MET A 42 9.169 -4.904 1.502 1.00 0.00 C ATOM 568 CG MET A 42 9.286 -3.865 0.384 1.00 0.00 C ATOM 569 SD MET A 42 10.856 -4.106 -0.489 1.00 0.00 S ATOM 570 CE MET A 42 10.630 -2.819 -1.743 1.00 0.00 C ATOM 0 H MET A 42 8.899 -2.969 2.904 1.00 0.00 H new ATOM 0 HA MET A 42 6.993 -4.667 1.579 1.00 0.00 H new ATOM 0 HB2 MET A 42 10.007 -4.804 2.192 1.00 0.00 H new ATOM 0 HB3 MET A 42 9.220 -5.909 1.083 1.00 0.00 H new ATOM 0 HG2 MET A 42 8.451 -3.964 -0.310 1.00 0.00 H new ATOM 0 HG3 MET A 42 9.238 -2.859 0.800 1.00 0.00 H new ATOM 0 HE1 MET A 42 10.828 -3.235 -2.731 1.00 0.00 H new ATOM 0 HE2 MET A 42 9.606 -2.448 -1.704 1.00 0.00 H new ATOM 0 HE3 MET A 42 11.321 -1.998 -1.550 1.00 0.00 H new ATOM 580 N ASP A 43 8.284 -5.962 4.310 1.00 0.00 N ATOM 581 CA ASP A 43 8.090 -7.106 5.263 1.00 0.00 C ATOM 582 C ASP A 43 6.685 -7.085 5.872 1.00 0.00 C ATOM 583 O ASP A 43 6.053 -8.113 6.034 1.00 0.00 O ATOM 584 CB ASP A 43 9.145 -6.906 6.354 1.00 0.00 C ATOM 585 CG ASP A 43 10.526 -7.279 5.810 1.00 0.00 C ATOM 586 OD1 ASP A 43 10.594 -8.159 4.966 1.00 0.00 O ATOM 587 OD2 ASP A 43 11.493 -6.679 6.248 1.00 0.00 O ATOM 0 H ASP A 43 8.967 -5.264 4.606 1.00 0.00 H new ATOM 0 HA ASP A 43 8.195 -8.067 4.759 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.143 -5.869 6.689 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.907 -7.522 7.221 1.00 0.00 H new ATOM 592 N ASP A 44 6.195 -5.921 6.201 1.00 0.00 N ATOM 593 CA ASP A 44 4.826 -5.817 6.795 1.00 0.00 C ATOM 594 C ASP A 44 3.781 -6.277 5.776 1.00 0.00 C ATOM 595 O ASP A 44 2.765 -6.848 6.125 1.00 0.00 O ATOM 596 CB ASP A 44 4.636 -4.334 7.125 1.00 0.00 C ATOM 597 CG ASP A 44 5.542 -3.946 8.295 1.00 0.00 C ATOM 598 OD1 ASP A 44 5.724 -4.770 9.176 1.00 0.00 O ATOM 599 OD2 ASP A 44 6.039 -2.832 8.289 1.00 0.00 O ATOM 0 H ASP A 44 6.683 -5.033 6.085 1.00 0.00 H new ATOM 0 HA ASP A 44 4.713 -6.442 7.681 1.00 0.00 H new ATOM 0 HB2 ASP A 44 4.871 -3.724 6.253 1.00 0.00 H new ATOM 0 HB3 ASP A 44 3.594 -4.139 7.379 1.00 0.00 H new ATOM 604 N LEU A 45 4.025 -6.012 4.522 1.00 0.00 N ATOM 605 CA LEU A 45 3.053 -6.402 3.454 1.00 0.00 C ATOM 606 C LEU A 45 2.998 -7.922 3.260 1.00 0.00 C ATOM 607 O LEU A 45 1.996 -8.450 2.818 1.00 0.00 O ATOM 608 CB LEU A 45 3.563 -5.727 2.181 1.00 0.00 C ATOM 609 CG LEU A 45 2.520 -5.890 1.073 1.00 0.00 C ATOM 610 CD1 LEU A 45 1.279 -5.062 1.423 1.00 0.00 C ATOM 611 CD2 LEU A 45 3.104 -5.411 -0.263 1.00 0.00 C ATOM 0 H LEU A 45 4.863 -5.538 4.186 1.00 0.00 H new ATOM 0 HA LEU A 45 2.041 -6.093 3.716 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.752 -4.670 2.366 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.510 -6.171 1.874 1.00 0.00 H new ATOM 0 HG LEU A 45 2.244 -6.941 0.983 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.533 -5.175 0.637 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.864 -5.410 2.369 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.556 -4.012 1.513 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.358 -5.529 -1.049 1.00 0.00 H new ATOM 0 HD22 LEU A 45 3.383 -4.361 -0.182 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.986 -6.003 -0.508 1.00 0.00 H new ATOM 623 N ALA A 46 4.061 -8.638 3.567 1.00 0.00 N ATOM 624 CA ALA A 46 4.045 -10.128 3.369 1.00 0.00 C ATOM 625 C ALA A 46 2.844 -10.748 4.092 1.00 0.00 C ATOM 626 O ALA A 46 2.135 -11.568 3.539 1.00 0.00 O ATOM 627 CB ALA A 46 5.356 -10.633 3.977 1.00 0.00 C ATOM 0 H ALA A 46 4.930 -8.259 3.942 1.00 0.00 H new ATOM 0 HA ALA A 46 3.957 -10.398 2.317 1.00 0.00 H new ATOM 0 HB1 ALA A 46 5.414 -11.716 3.869 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.198 -10.171 3.461 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.391 -10.372 5.035 1.00 0.00 H new ATOM 633 N SER A 47 2.607 -10.362 5.322 1.00 0.00 N ATOM 634 CA SER A 47 1.444 -10.924 6.087 1.00 0.00 C ATOM 635 C SER A 47 0.142 -10.772 5.281 1.00 0.00 C ATOM 636 O SER A 47 -0.814 -11.493 5.490 1.00 0.00 O ATOM 637 CB SER A 47 1.377 -10.096 7.373 1.00 0.00 C ATOM 638 OG SER A 47 0.299 -10.558 8.176 1.00 0.00 O ATOM 0 H SER A 47 3.169 -9.681 5.832 1.00 0.00 H new ATOM 0 HA SER A 47 1.565 -11.988 6.290 1.00 0.00 H new ATOM 0 HB2 SER A 47 2.315 -10.179 7.921 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.240 -9.042 7.133 1.00 0.00 H new ATOM 0 HG SER A 47 0.256 -10.030 9.000 1.00 0.00 H new ATOM 644 N LEU A 48 0.102 -9.831 4.366 1.00 0.00 N ATOM 645 CA LEU A 48 -1.132 -9.609 3.540 1.00 0.00 C ATOM 646 C LEU A 48 -1.329 -10.709 2.475 1.00 0.00 C ATOM 647 O LEU A 48 -2.247 -10.632 1.685 1.00 0.00 O ATOM 648 CB LEU A 48 -0.910 -8.261 2.860 1.00 0.00 C ATOM 649 CG LEU A 48 -2.258 -7.569 2.649 1.00 0.00 C ATOM 650 CD1 LEU A 48 -2.747 -6.991 3.980 1.00 0.00 C ATOM 651 CD2 LEU A 48 -2.099 -6.437 1.625 1.00 0.00 C ATOM 0 H LEU A 48 0.877 -9.202 4.154 1.00 0.00 H new ATOM 0 HA LEU A 48 -2.026 -9.633 4.163 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -0.260 -7.636 3.472 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.408 -8.403 1.903 1.00 0.00 H new ATOM 0 HG LEU A 48 -2.984 -8.292 2.278 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.707 -6.498 3.831 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -2.861 -7.796 4.706 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.021 -6.268 4.351 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.060 -5.944 1.475 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.373 -5.712 1.994 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.751 -6.849 0.678 1.00 0.00 H new ATOM 663 N LYS A 49 -0.482 -11.724 2.458 1.00 0.00 N ATOM 664 CA LYS A 49 -0.578 -12.871 1.472 1.00 0.00 C ATOM 665 C LYS A 49 -0.049 -12.481 0.088 1.00 0.00 C ATOM 666 O LYS A 49 -0.096 -13.277 -0.832 1.00 0.00 O ATOM 667 CB LYS A 49 -2.054 -13.309 1.359 1.00 0.00 C ATOM 668 CG LYS A 49 -2.693 -13.501 2.744 1.00 0.00 C ATOM 669 CD LYS A 49 -1.974 -14.611 3.510 1.00 0.00 C ATOM 670 CE LYS A 49 -2.459 -15.975 3.011 1.00 0.00 C ATOM 671 NZ LYS A 49 -1.520 -16.958 3.615 1.00 0.00 N ATOM 0 H LYS A 49 0.299 -11.809 3.109 1.00 0.00 H new ATOM 0 HA LYS A 49 0.039 -13.691 1.839 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.615 -12.561 0.799 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -2.116 -14.240 0.796 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -2.643 -12.569 3.308 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -3.748 -13.750 2.634 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -0.896 -14.524 3.371 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -2.167 -14.513 4.578 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -3.486 -16.167 3.321 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -2.440 -16.027 1.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -1.786 -17.919 3.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -0.551 -16.754 3.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -1.565 -16.889 4.652 1.00 0.00 H new ATOM 685 N ILE A 50 0.487 -11.294 -0.079 1.00 0.00 N ATOM 686 CA ILE A 50 1.047 -10.909 -1.413 1.00 0.00 C ATOM 687 C ILE A 50 2.435 -11.553 -1.590 1.00 0.00 C ATOM 688 O ILE A 50 3.120 -11.793 -0.613 1.00 0.00 O ATOM 689 CB ILE A 50 1.148 -9.380 -1.385 1.00 0.00 C ATOM 690 CG1 ILE A 50 -0.245 -8.778 -1.165 1.00 0.00 C ATOM 691 CG2 ILE A 50 1.705 -8.880 -2.718 1.00 0.00 C ATOM 692 CD1 ILE A 50 -0.109 -7.319 -0.724 1.00 0.00 C ATOM 0 H ILE A 50 0.560 -10.580 0.646 1.00 0.00 H new ATOM 0 HA ILE A 50 0.427 -11.246 -2.244 1.00 0.00 H new ATOM 0 HB ILE A 50 1.811 -9.078 -0.574 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -0.828 -8.838 -2.084 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -0.784 -9.349 -0.408 1.00 0.00 H new ATOM 0 HG21 ILE A 50 1.777 -7.793 -2.697 1.00 0.00 H new ATOM 0 HG22 ILE A 50 2.695 -9.306 -2.881 1.00 0.00 H new ATOM 0 HG23 ILE A 50 1.041 -9.185 -3.527 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -1.100 -6.892 -0.568 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.457 -7.271 0.206 1.00 0.00 H new ATOM 0 HD13 ILE A 50 0.413 -6.753 -1.496 1.00 0.00 H new ATOM 704 N PRO A 51 2.817 -11.800 -2.824 1.00 0.00 N ATOM 705 CA PRO A 51 4.162 -12.409 -3.042 1.00 0.00 C ATOM 706 C PRO A 51 5.224 -11.305 -3.096 1.00 0.00 C ATOM 707 O PRO A 51 4.898 -10.136 -3.128 1.00 0.00 O ATOM 708 CB PRO A 51 4.046 -13.113 -4.386 1.00 0.00 C ATOM 709 CG PRO A 51 2.965 -12.387 -5.108 1.00 0.00 C ATOM 710 CD PRO A 51 2.028 -11.822 -4.068 1.00 0.00 C ATOM 0 HA PRO A 51 4.455 -13.094 -2.247 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.986 -13.071 -4.936 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.798 -14.167 -4.260 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.382 -11.589 -5.722 1.00 0.00 H new ATOM 0 HG3 PRO A 51 2.432 -13.061 -5.779 1.00 0.00 H new ATOM 0 HD2 PRO A 51 1.691 -10.822 -4.341 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.137 -12.440 -3.961 1.00 0.00 H new ATOM 718 N GLU A 52 6.489 -11.658 -3.111 1.00 0.00 N ATOM 719 CA GLU A 52 7.566 -10.621 -3.159 1.00 0.00 C ATOM 720 C GLU A 52 7.514 -9.853 -4.480 1.00 0.00 C ATOM 721 O GLU A 52 7.861 -8.689 -4.543 1.00 0.00 O ATOM 722 CB GLU A 52 8.876 -11.405 -3.035 1.00 0.00 C ATOM 723 CG GLU A 52 10.047 -10.428 -2.968 1.00 0.00 C ATOM 724 CD GLU A 52 11.376 -11.190 -2.844 1.00 0.00 C ATOM 725 OE1 GLU A 52 11.357 -12.413 -2.890 1.00 0.00 O ATOM 726 OE2 GLU A 52 12.394 -10.534 -2.699 1.00 0.00 O ATOM 0 H GLU A 52 6.821 -12.622 -3.092 1.00 0.00 H new ATOM 0 HA GLU A 52 7.459 -9.880 -2.367 1.00 0.00 H new ATOM 0 HB2 GLU A 52 8.856 -12.028 -2.141 1.00 0.00 H new ATOM 0 HB3 GLU A 52 8.994 -12.074 -3.887 1.00 0.00 H new ATOM 0 HG2 GLU A 52 10.060 -9.805 -3.862 1.00 0.00 H new ATOM 0 HG3 GLU A 52 9.923 -9.760 -2.116 1.00 0.00 H new ATOM 733 N GLN A 53 7.074 -10.493 -5.531 1.00 0.00 N ATOM 734 CA GLN A 53 6.984 -9.802 -6.856 1.00 0.00 C ATOM 735 C GLN A 53 6.040 -8.595 -6.752 1.00 0.00 C ATOM 736 O GLN A 53 6.185 -7.614 -7.461 1.00 0.00 O ATOM 737 CB GLN A 53 6.424 -10.863 -7.817 1.00 0.00 C ATOM 738 CG GLN A 53 6.071 -10.222 -9.165 1.00 0.00 C ATOM 739 CD GLN A 53 6.538 -11.123 -10.310 1.00 0.00 C ATOM 740 OE1 GLN A 53 5.781 -11.421 -11.212 1.00 0.00 O ATOM 741 NE2 GLN A 53 7.762 -11.575 -10.309 1.00 0.00 N ATOM 0 H GLN A 53 6.772 -11.467 -5.531 1.00 0.00 H new ATOM 0 HA GLN A 53 7.945 -9.419 -7.199 1.00 0.00 H new ATOM 0 HB2 GLN A 53 7.158 -11.655 -7.964 1.00 0.00 H new ATOM 0 HB3 GLN A 53 5.538 -11.326 -7.383 1.00 0.00 H new ATOM 0 HG2 GLN A 53 4.995 -10.064 -9.231 1.00 0.00 H new ATOM 0 HG3 GLN A 53 6.543 -9.243 -9.246 1.00 0.00 H new ATOM 0 HE21 GLN A 53 8.398 -11.325 -9.551 1.00 0.00 H new ATOM 0 HE22 GLN A 53 8.083 -12.179 -11.066 1.00 0.00 H new ATOM 750 N PHE A 54 5.098 -8.655 -5.854 1.00 0.00 N ATOM 751 CA PHE A 54 4.157 -7.517 -5.669 1.00 0.00 C ATOM 752 C PHE A 54 4.566 -6.666 -4.459 1.00 0.00 C ATOM 753 O PHE A 54 4.106 -5.551 -4.308 1.00 0.00 O ATOM 754 CB PHE A 54 2.785 -8.156 -5.453 1.00 0.00 C ATOM 755 CG PHE A 54 2.144 -8.420 -6.796 1.00 0.00 C ATOM 756 CD1 PHE A 54 1.904 -7.357 -7.675 1.00 0.00 C ATOM 757 CD2 PHE A 54 1.787 -9.724 -7.161 1.00 0.00 C ATOM 758 CE1 PHE A 54 1.309 -7.598 -8.920 1.00 0.00 C ATOM 759 CE2 PHE A 54 1.191 -9.964 -8.405 1.00 0.00 C ATOM 760 CZ PHE A 54 0.953 -8.901 -9.285 1.00 0.00 C ATOM 0 H PHE A 54 4.939 -9.450 -5.235 1.00 0.00 H new ATOM 0 HA PHE A 54 4.156 -6.847 -6.528 1.00 0.00 H new ATOM 0 HB2 PHE A 54 2.888 -9.087 -4.896 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.153 -7.497 -4.858 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.178 -6.351 -7.393 1.00 0.00 H new ATOM 0 HD2 PHE A 54 1.971 -10.544 -6.483 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.125 -6.778 -9.598 1.00 0.00 H new ATOM 0 HE2 PHE A 54 0.915 -10.970 -8.686 1.00 0.00 H new ATOM 0 HZ PHE A 54 0.495 -9.087 -10.245 1.00 0.00 H new ATOM 770 N ARG A 55 5.427 -7.169 -3.598 1.00 0.00 N ATOM 771 CA ARG A 55 5.854 -6.356 -2.416 1.00 0.00 C ATOM 772 C ARG A 55 6.737 -5.187 -2.870 1.00 0.00 C ATOM 773 O ARG A 55 6.567 -4.067 -2.428 1.00 0.00 O ATOM 774 CB ARG A 55 6.654 -7.305 -1.512 1.00 0.00 C ATOM 775 CG ARG A 55 5.701 -8.179 -0.689 1.00 0.00 C ATOM 776 CD ARG A 55 6.448 -8.764 0.516 1.00 0.00 C ATOM 777 NE ARG A 55 7.400 -9.759 -0.045 1.00 0.00 N ATOM 778 CZ ARG A 55 7.189 -11.037 0.124 1.00 0.00 C ATOM 779 NH1 ARG A 55 6.037 -11.556 -0.202 1.00 0.00 N ATOM 780 NH2 ARG A 55 8.130 -11.793 0.619 1.00 0.00 N ATOM 0 H ARG A 55 5.846 -8.097 -3.664 1.00 0.00 H new ATOM 0 HA ARG A 55 4.997 -5.934 -1.891 1.00 0.00 H new ATOM 0 HB2 ARG A 55 7.305 -7.935 -2.119 1.00 0.00 H new ATOM 0 HB3 ARG A 55 7.298 -6.729 -0.847 1.00 0.00 H new ATOM 0 HG2 ARG A 55 4.851 -7.587 -0.350 1.00 0.00 H new ATOM 0 HG3 ARG A 55 5.303 -8.983 -1.308 1.00 0.00 H new ATOM 0 HD2 ARG A 55 6.975 -7.984 1.066 1.00 0.00 H new ATOM 0 HD3 ARG A 55 5.756 -9.235 1.215 1.00 0.00 H new ATOM 0 HE ARG A 55 8.220 -9.443 -0.563 1.00 0.00 H new ATOM 0 HH11 ARG A 55 5.302 -10.964 -0.589 1.00 0.00 H new ATOM 0 HH12 ARG A 55 5.872 -12.554 -0.070 1.00 0.00 H new ATOM 0 HH21 ARG A 55 9.030 -11.386 0.874 1.00 0.00 H new ATOM 0 HH22 ARG A 55 7.966 -12.791 0.751 1.00 0.00 H new ATOM 794 N HIS A 56 7.683 -5.442 -3.739 1.00 0.00 N ATOM 795 CA HIS A 56 8.586 -4.349 -4.222 1.00 0.00 C ATOM 796 C HIS A 56 7.858 -3.392 -5.172 1.00 0.00 C ATOM 797 O HIS A 56 8.072 -2.195 -5.137 1.00 0.00 O ATOM 798 CB HIS A 56 9.718 -5.059 -4.972 1.00 0.00 C ATOM 799 CG HIS A 56 10.633 -5.764 -4.009 1.00 0.00 C ATOM 800 ND1 HIS A 56 11.816 -5.383 -3.425 1.00 0.00 N flip ATOM 801 CD2 HIS A 56 10.386 -7.050 -3.556 1.00 0.00 C flip ATOM 802 CE1 HIS A 56 12.298 -6.414 -2.625 1.00 0.00 C flip ATOM 803 NE2 HIS A 56 11.399 -7.394 -2.739 1.00 0.00 N flip ATOM 0 H HIS A 56 7.870 -6.362 -4.137 1.00 0.00 H new ATOM 0 HA HIS A 56 8.946 -3.746 -3.388 1.00 0.00 H new ATOM 0 HB2 HIS A 56 9.299 -5.778 -5.676 1.00 0.00 H new ATOM 0 HB3 HIS A 56 10.285 -4.334 -5.556 1.00 0.00 H new ATOM 0 HD1 HIS A 56 12.272 -4.480 -3.558 1.00 0.00 H new ATOM 0 HD2 HIS A 56 9.536 -7.665 -3.812 1.00 0.00 H new ATOM 0 HE1 HIS A 56 13.205 -6.420 -2.038 1.00 0.00 H new ATOM 811 N ALA A 57 7.027 -3.913 -6.040 1.00 0.00 N ATOM 812 CA ALA A 57 6.313 -3.030 -7.021 1.00 0.00 C ATOM 813 C ALA A 57 5.314 -2.099 -6.325 1.00 0.00 C ATOM 814 O ALA A 57 5.204 -0.936 -6.662 1.00 0.00 O ATOM 815 CB ALA A 57 5.574 -3.993 -7.953 1.00 0.00 C ATOM 0 H ALA A 57 6.811 -4.907 -6.114 1.00 0.00 H new ATOM 0 HA ALA A 57 7.012 -2.383 -7.550 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.025 -3.424 -8.703 1.00 0.00 H new ATOM 0 HB2 ALA A 57 6.294 -4.645 -8.448 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.876 -4.597 -7.373 1.00 0.00 H new ATOM 821 N ILE A 58 4.578 -2.607 -5.375 1.00 0.00 N ATOM 822 CA ILE A 58 3.565 -1.762 -4.665 1.00 0.00 C ATOM 823 C ILE A 58 4.238 -0.771 -3.705 1.00 0.00 C ATOM 824 O ILE A 58 3.906 0.399 -3.678 1.00 0.00 O ATOM 825 CB ILE A 58 2.691 -2.767 -3.901 1.00 0.00 C ATOM 826 CG1 ILE A 58 1.984 -3.676 -4.913 1.00 0.00 C ATOM 827 CG2 ILE A 58 1.643 -2.028 -3.050 1.00 0.00 C ATOM 828 CD1 ILE A 58 1.367 -4.871 -4.187 1.00 0.00 C ATOM 0 H ILE A 58 4.632 -3.574 -5.056 1.00 0.00 H new ATOM 0 HA ILE A 58 2.984 -1.152 -5.356 1.00 0.00 H new ATOM 0 HB ILE A 58 3.319 -3.361 -3.238 1.00 0.00 H new ATOM 0 HG12 ILE A 58 1.209 -3.118 -5.439 1.00 0.00 H new ATOM 0 HG13 ILE A 58 2.694 -4.021 -5.665 1.00 0.00 H new ATOM 0 HG21 ILE A 58 1.031 -2.754 -2.515 1.00 0.00 H new ATOM 0 HG22 ILE A 58 2.148 -1.380 -2.333 1.00 0.00 H new ATOM 0 HG23 ILE A 58 1.007 -1.426 -3.699 1.00 0.00 H new ATOM 0 HD11 ILE A 58 0.865 -5.516 -4.909 1.00 0.00 H new ATOM 0 HD12 ILE A 58 2.151 -5.434 -3.681 1.00 0.00 H new ATOM 0 HD13 ILE A 58 0.644 -4.517 -3.452 1.00 0.00 H new ATOM 840 N TRP A 59 5.161 -1.237 -2.906 1.00 0.00 N ATOM 841 CA TRP A 59 5.840 -0.333 -1.925 1.00 0.00 C ATOM 842 C TRP A 59 6.563 0.816 -2.635 1.00 0.00 C ATOM 843 O TRP A 59 6.593 1.928 -2.143 1.00 0.00 O ATOM 844 CB TRP A 59 6.839 -1.209 -1.172 1.00 0.00 C ATOM 845 CG TRP A 59 7.415 -0.420 -0.040 1.00 0.00 C ATOM 846 CD1 TRP A 59 6.789 -0.191 1.136 1.00 0.00 C ATOM 847 CD2 TRP A 59 8.706 0.249 0.045 1.00 0.00 C ATOM 848 NE1 TRP A 59 7.612 0.576 1.939 1.00 0.00 N ATOM 849 CE2 TRP A 59 8.804 0.872 1.313 1.00 0.00 C ATOM 850 CE3 TRP A 59 9.790 0.377 -0.841 1.00 0.00 C ATOM 851 CZ2 TRP A 59 9.936 1.593 1.687 1.00 0.00 C ATOM 852 CZ3 TRP A 59 10.933 1.103 -0.467 1.00 0.00 C ATOM 853 CH2 TRP A 59 11.003 1.710 0.796 1.00 0.00 C ATOM 0 H TRP A 59 5.476 -2.207 -2.889 1.00 0.00 H new ATOM 0 HA TRP A 59 5.117 0.127 -1.252 1.00 0.00 H new ATOM 0 HB2 TRP A 59 6.346 -2.105 -0.795 1.00 0.00 H new ATOM 0 HB3 TRP A 59 7.632 -1.540 -1.843 1.00 0.00 H new ATOM 0 HD1 TRP A 59 5.806 -0.549 1.404 1.00 0.00 H new ATOM 0 HE1 TRP A 59 7.367 0.885 2.880 1.00 0.00 H new ATOM 0 HE3 TRP A 59 9.744 -0.086 -1.816 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 9.987 2.058 2.660 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 11.761 1.194 -1.154 1.00 0.00 H new ATOM 0 HH2 TRP A 59 11.883 2.268 1.079 1.00 0.00 H new ATOM 864 N LYS A 60 7.163 0.556 -3.769 1.00 0.00 N ATOM 865 CA LYS A 60 7.905 1.641 -4.488 1.00 0.00 C ATOM 866 C LYS A 60 6.962 2.801 -4.843 1.00 0.00 C ATOM 867 O LYS A 60 7.330 3.956 -4.734 1.00 0.00 O ATOM 868 CB LYS A 60 8.463 0.989 -5.759 1.00 0.00 C ATOM 869 CG LYS A 60 9.302 2.014 -6.531 1.00 0.00 C ATOM 870 CD LYS A 60 9.864 1.376 -7.805 1.00 0.00 C ATOM 871 CE LYS A 60 10.816 2.362 -8.489 1.00 0.00 C ATOM 872 NZ LYS A 60 11.206 1.704 -9.769 1.00 0.00 N ATOM 0 H LYS A 60 7.173 -0.355 -4.228 1.00 0.00 H new ATOM 0 HA LYS A 60 8.699 2.061 -3.870 1.00 0.00 H new ATOM 0 HB2 LYS A 60 9.074 0.124 -5.499 1.00 0.00 H new ATOM 0 HB3 LYS A 60 7.647 0.627 -6.384 1.00 0.00 H new ATOM 0 HG2 LYS A 60 8.690 2.879 -6.787 1.00 0.00 H new ATOM 0 HG3 LYS A 60 10.118 2.375 -5.904 1.00 0.00 H new ATOM 0 HD2 LYS A 60 10.391 0.454 -7.561 1.00 0.00 H new ATOM 0 HD3 LYS A 60 9.051 1.109 -8.481 1.00 0.00 H new ATOM 0 HE2 LYS A 60 10.327 3.319 -8.671 1.00 0.00 H new ATOM 0 HE3 LYS A 60 11.689 2.563 -7.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 11.859 2.322 -10.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 11.675 0.799 -9.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 10.357 1.532 -10.344 1.00 0.00 H new ATOM 886 N GLY A 61 5.756 2.507 -5.259 1.00 0.00 N ATOM 887 CA GLY A 61 4.790 3.595 -5.611 1.00 0.00 C ATOM 888 C GLY A 61 4.340 4.335 -4.346 1.00 0.00 C ATOM 889 O GLY A 61 4.051 5.516 -4.380 1.00 0.00 O ATOM 0 H GLY A 61 5.397 1.559 -5.371 1.00 0.00 H new ATOM 0 HA2 GLY A 61 5.257 4.295 -6.304 1.00 0.00 H new ATOM 0 HA3 GLY A 61 3.924 3.172 -6.121 1.00 0.00 H new ATOM 893 N ILE A 62 4.263 3.645 -3.236 1.00 0.00 N ATOM 894 CA ILE A 62 3.809 4.298 -1.966 1.00 0.00 C ATOM 895 C ILE A 62 4.832 5.339 -1.482 1.00 0.00 C ATOM 896 O ILE A 62 4.461 6.395 -1.002 1.00 0.00 O ATOM 897 CB ILE A 62 3.678 3.149 -0.956 1.00 0.00 C ATOM 898 CG1 ILE A 62 2.603 2.173 -1.441 1.00 0.00 C ATOM 899 CG2 ILE A 62 3.277 3.696 0.419 1.00 0.00 C ATOM 900 CD1 ILE A 62 2.634 0.905 -0.584 1.00 0.00 C ATOM 0 H ILE A 62 4.495 2.655 -3.152 1.00 0.00 H new ATOM 0 HA ILE A 62 2.871 4.837 -2.099 1.00 0.00 H new ATOM 0 HB ILE A 62 4.637 2.638 -0.871 1.00 0.00 H new ATOM 0 HG12 ILE A 62 1.620 2.640 -1.381 1.00 0.00 H new ATOM 0 HG13 ILE A 62 2.773 1.921 -2.488 1.00 0.00 H new ATOM 0 HG21 ILE A 62 3.187 2.872 1.126 1.00 0.00 H new ATOM 0 HG22 ILE A 62 4.038 4.393 0.769 1.00 0.00 H new ATOM 0 HG23 ILE A 62 2.320 4.212 0.340 1.00 0.00 H new ATOM 0 HD11 ILE A 62 1.868 0.212 -0.932 1.00 0.00 H new ATOM 0 HD12 ILE A 62 3.613 0.434 -0.666 1.00 0.00 H new ATOM 0 HD13 ILE A 62 2.443 1.165 0.457 1.00 0.00 H new ATOM 912 N LEU A 63 6.106 5.049 -1.589 1.00 0.00 N ATOM 913 CA LEU A 63 7.136 6.027 -1.116 1.00 0.00 C ATOM 914 C LEU A 63 7.009 7.352 -1.891 1.00 0.00 C ATOM 915 O LEU A 63 7.086 8.422 -1.314 1.00 0.00 O ATOM 916 CB LEU A 63 8.497 5.295 -1.298 1.00 0.00 C ATOM 917 CG LEU A 63 9.318 5.797 -2.502 1.00 0.00 C ATOM 918 CD1 LEU A 63 9.956 7.154 -2.174 1.00 0.00 C ATOM 919 CD2 LEU A 63 10.419 4.777 -2.806 1.00 0.00 C ATOM 0 H LEU A 63 6.476 4.183 -1.981 1.00 0.00 H new ATOM 0 HA LEU A 63 7.020 6.321 -0.073 1.00 0.00 H new ATOM 0 HB2 LEU A 63 9.089 5.417 -0.391 1.00 0.00 H new ATOM 0 HB3 LEU A 63 8.312 4.227 -1.416 1.00 0.00 H new ATOM 0 HG LEU A 63 8.664 5.914 -3.367 1.00 0.00 H new ATOM 0 HD11 LEU A 63 10.534 7.501 -3.031 1.00 0.00 H new ATOM 0 HD12 LEU A 63 9.174 7.878 -1.947 1.00 0.00 H new ATOM 0 HD13 LEU A 63 10.614 7.048 -1.311 1.00 0.00 H new ATOM 0 HD21 LEU A 63 11.008 5.120 -3.657 1.00 0.00 H new ATOM 0 HD22 LEU A 63 11.066 4.670 -1.936 1.00 0.00 H new ATOM 0 HD23 LEU A 63 9.967 3.814 -3.042 1.00 0.00 H new ATOM 931 N ASP A 64 6.824 7.289 -3.185 1.00 0.00 N ATOM 932 CA ASP A 64 6.699 8.547 -3.992 1.00 0.00 C ATOM 933 C ASP A 64 5.510 9.379 -3.507 1.00 0.00 C ATOM 934 O ASP A 64 5.580 10.591 -3.433 1.00 0.00 O ATOM 935 CB ASP A 64 6.460 8.086 -5.434 1.00 0.00 C ATOM 936 CG ASP A 64 7.743 7.487 -6.022 1.00 0.00 C ATOM 937 OD1 ASP A 64 8.814 7.832 -5.546 1.00 0.00 O ATOM 938 OD2 ASP A 64 7.631 6.696 -6.943 1.00 0.00 O ATOM 0 H ASP A 64 6.754 6.423 -3.720 1.00 0.00 H new ATOM 0 HA ASP A 64 7.588 9.171 -3.902 1.00 0.00 H new ATOM 0 HB2 ASP A 64 5.661 7.345 -5.458 1.00 0.00 H new ATOM 0 HB3 ASP A 64 6.132 8.929 -6.043 1.00 0.00 H new ATOM 943 N HIS A 65 4.417 8.736 -3.185 1.00 0.00 N ATOM 944 CA HIS A 65 3.209 9.484 -2.711 1.00 0.00 C ATOM 945 C HIS A 65 3.543 10.275 -1.438 1.00 0.00 C ATOM 946 O HIS A 65 3.175 11.425 -1.293 1.00 0.00 O ATOM 947 CB HIS A 65 2.166 8.400 -2.420 1.00 0.00 C ATOM 948 CG HIS A 65 0.850 9.038 -2.075 1.00 0.00 C ATOM 949 ND1 HIS A 65 0.143 9.112 -0.901 1.00 0.00 N flip ATOM 950 CD2 HIS A 65 0.083 9.701 -3.021 1.00 0.00 C flip ATOM 951 CE1 HIS A 65 -1.043 9.809 -1.111 1.00 0.00 C flip ATOM 952 NE2 HIS A 65 -1.029 10.141 -2.405 1.00 0.00 N flip ATOM 0 H HIS A 65 4.307 7.723 -3.229 1.00 0.00 H new ATOM 0 HA HIS A 65 2.851 10.206 -3.444 1.00 0.00 H new ATOM 0 HB2 HIS A 65 2.050 7.752 -3.289 1.00 0.00 H new ATOM 0 HB3 HIS A 65 2.502 7.771 -1.596 1.00 0.00 H new ATOM 0 HD1 HIS A 65 0.442 8.716 -0.010 1.00 0.00 H new ATOM 0 HD2 HIS A 65 0.333 9.839 -4.063 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -1.810 10.033 -0.384 1.00 0.00 H new ATOM 960 N ARG A 66 4.245 9.660 -0.524 1.00 0.00 N ATOM 961 CA ARG A 66 4.627 10.347 0.748 1.00 0.00 C ATOM 962 C ARG A 66 5.477 11.591 0.458 1.00 0.00 C ATOM 963 O ARG A 66 5.373 12.598 1.134 1.00 0.00 O ATOM 964 CB ARG A 66 5.434 9.298 1.506 1.00 0.00 C ATOM 965 CG ARG A 66 5.806 9.802 2.893 1.00 0.00 C ATOM 966 CD ARG A 66 6.605 8.705 3.586 1.00 0.00 C ATOM 967 NE ARG A 66 6.732 9.134 5.008 1.00 0.00 N ATOM 968 CZ ARG A 66 7.551 8.504 5.803 1.00 0.00 C ATOM 969 NH1 ARG A 66 8.813 8.398 5.486 1.00 0.00 N ATOM 970 NH2 ARG A 66 7.111 7.979 6.913 1.00 0.00 N ATOM 0 H ARG A 66 4.575 8.698 -0.604 1.00 0.00 H new ATOM 0 HA ARG A 66 3.764 10.698 1.314 1.00 0.00 H new ATOM 0 HB2 ARG A 66 4.855 8.379 1.591 1.00 0.00 H new ATOM 0 HB3 ARG A 66 6.338 9.055 0.948 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.394 10.717 2.822 1.00 0.00 H new ATOM 0 HG3 ARG A 66 4.910 10.042 3.466 1.00 0.00 H new ATOM 0 HD2 ARG A 66 6.097 7.744 3.511 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.585 8.584 3.125 1.00 0.00 H new ATOM 0 HE ARG A 66 6.180 9.917 5.358 1.00 0.00 H new ATOM 0 HH11 ARG A 66 9.157 8.808 4.618 1.00 0.00 H new ATOM 0 HH12 ARG A 66 9.455 7.905 6.107 1.00 0.00 H new ATOM 0 HH21 ARG A 66 6.125 8.061 7.160 1.00 0.00 H new ATOM 0 HH22 ARG A 66 7.753 7.486 7.534 1.00 0.00 H new ATOM 984 N GLN A 67 6.327 11.519 -0.532 1.00 0.00 N ATOM 985 CA GLN A 67 7.204 12.684 -0.871 1.00 0.00 C ATOM 986 C GLN A 67 6.366 13.910 -1.233 1.00 0.00 C ATOM 987 O GLN A 67 6.704 15.025 -0.882 1.00 0.00 O ATOM 988 CB GLN A 67 8.022 12.231 -2.083 1.00 0.00 C ATOM 989 CG GLN A 67 8.963 11.097 -1.672 1.00 0.00 C ATOM 990 CD GLN A 67 10.026 11.636 -0.713 1.00 0.00 C ATOM 991 OE1 GLN A 67 10.602 12.679 -0.951 1.00 0.00 O ATOM 992 NE2 GLN A 67 10.315 10.963 0.366 1.00 0.00 N ATOM 0 H GLN A 67 6.454 10.699 -1.125 1.00 0.00 H new ATOM 0 HA GLN A 67 7.834 12.970 -0.029 1.00 0.00 H new ATOM 0 HB2 GLN A 67 7.357 11.895 -2.878 1.00 0.00 H new ATOM 0 HB3 GLN A 67 8.596 13.068 -2.480 1.00 0.00 H new ATOM 0 HG2 GLN A 67 8.398 10.297 -1.193 1.00 0.00 H new ATOM 0 HG3 GLN A 67 9.438 10.667 -2.554 1.00 0.00 H new ATOM 0 HE21 GLN A 67 9.831 10.087 0.566 1.00 0.00 H new ATOM 0 HE22 GLN A 67 11.025 11.312 1.010 1.00 0.00 H new ATOM 1001 N LEU A 68 5.282 13.715 -1.935 1.00 0.00 N ATOM 1002 CA LEU A 68 4.421 14.864 -2.325 1.00 0.00 C ATOM 1003 C LEU A 68 3.699 15.436 -1.105 1.00 0.00 C ATOM 1004 O LEU A 68 3.588 16.639 -0.948 1.00 0.00 O ATOM 1005 CB LEU A 68 3.419 14.272 -3.326 1.00 0.00 C ATOM 1006 CG LEU A 68 3.641 14.901 -4.702 1.00 0.00 C ATOM 1007 CD1 LEU A 68 3.517 13.827 -5.794 1.00 0.00 C ATOM 1008 CD2 LEU A 68 2.597 15.999 -4.939 1.00 0.00 C ATOM 0 H LEU A 68 4.956 12.803 -2.256 1.00 0.00 H new ATOM 0 HA LEU A 68 4.994 15.686 -2.753 1.00 0.00 H new ATOM 0 HB2 LEU A 68 3.543 13.191 -3.384 1.00 0.00 H new ATOM 0 HB3 LEU A 68 2.399 14.458 -2.989 1.00 0.00 H new ATOM 0 HG LEU A 68 4.640 15.335 -4.740 1.00 0.00 H new ATOM 0 HD11 LEU A 68 3.676 14.282 -6.772 1.00 0.00 H new ATOM 0 HD12 LEU A 68 4.265 13.052 -5.628 1.00 0.00 H new ATOM 0 HD13 LEU A 68 2.522 13.384 -5.758 1.00 0.00 H new ATOM 0 HD21 LEU A 68 2.756 16.447 -5.920 1.00 0.00 H new ATOM 0 HD22 LEU A 68 1.598 15.566 -4.895 1.00 0.00 H new ATOM 0 HD23 LEU A 68 2.694 16.766 -4.170 1.00 0.00 H new