USER MOD reduce.3.24.130724 H: found=0, std=0, add=480, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 481 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 26 ASN : amide:sc= -0.349 K(o=0.0038,f=-3.1!) USER MOD Set 1.2: A 55 TYR OH : rot 110:sc= 0.353 USER MOD Single : A 5 GLN : amide:sc= -1.55 K(o=-1.5,f=-0.49) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= -0.732 USER MOD Single : A 29 HIS : no HD1:sc= -7.48! C(o=-7.5!,f=-7.4!) USER MOD Single : A 32 SER OG : rot 180:sc= -0.0633 USER MOD Single : A 35 SER OG : rot -47:sc= 0.563 USER MOD Single : A 37 GLN : amide:sc= -3.64! K(o=-3.6!,f=-0.11) USER MOD Single : A 38 GLN : amide:sc= -7.22! C(o=-7.2!,f=-3.2!) USER MOD Single : A 50 GLN : amide:sc= -0.429 X(o=-0.43,f=-0.12) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N ALA A 3 11.256 5.142 -3.424 1.00 0.00 N ATOM 30 CA ALA A 3 10.896 3.866 -2.842 1.00 0.00 C ATOM 31 C ALA A 3 11.327 3.790 -1.392 1.00 0.00 C ATOM 32 O ALA A 3 12.475 3.487 -1.080 1.00 0.00 O ATOM 33 CB ALA A 3 11.510 2.739 -3.642 1.00 0.00 C ATOM 0 HA ALA A 3 9.811 3.767 -2.873 1.00 0.00 H new ATOM 0 HB1 ALA A 3 11.233 1.784 -3.196 1.00 0.00 H new ATOM 0 HB2 ALA A 3 11.145 2.780 -4.668 1.00 0.00 H new ATOM 0 HB3 ALA A 3 12.595 2.840 -3.639 1.00 0.00 H new ATOM 39 N VAL A 4 10.399 4.080 -0.520 1.00 0.00 N ATOM 40 CA VAL A 4 10.638 4.010 0.909 1.00 0.00 C ATOM 41 C VAL A 4 9.761 2.928 1.505 1.00 0.00 C ATOM 42 O VAL A 4 8.561 2.880 1.237 1.00 0.00 O ATOM 43 CB VAL A 4 10.337 5.349 1.615 1.00 0.00 C ATOM 44 CG1 VAL A 4 10.799 5.319 3.066 1.00 0.00 C ATOM 45 CG2 VAL A 4 10.975 6.504 0.868 1.00 0.00 C ATOM 0 H VAL A 4 9.455 4.372 -0.773 1.00 0.00 H new ATOM 0 HA VAL A 4 11.693 3.783 1.060 1.00 0.00 H new ATOM 0 HB VAL A 4 9.257 5.497 1.612 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.575 6.275 3.539 1.00 0.00 H new ATOM 0 HG12 VAL A 4 10.280 4.521 3.597 1.00 0.00 H new ATOM 0 HG13 VAL A 4 11.874 5.140 3.102 1.00 0.00 H new ATOM 0 HG21 VAL A 4 10.751 7.438 1.382 1.00 0.00 H new ATOM 0 HG22 VAL A 4 12.055 6.361 0.830 1.00 0.00 H new ATOM 0 HG23 VAL A 4 10.579 6.544 -0.147 1.00 0.00 H new ATOM 55 N GLN A 5 10.364 2.041 2.269 1.00 0.00 N ATOM 56 CA GLN A 5 9.632 0.979 2.918 1.00 0.00 C ATOM 57 C GLN A 5 8.596 1.584 3.852 1.00 0.00 C ATOM 58 O GLN A 5 8.930 2.145 4.895 1.00 0.00 O ATOM 59 CB GLN A 5 10.617 0.088 3.686 1.00 0.00 C ATOM 60 CG GLN A 5 10.100 -1.305 3.995 1.00 0.00 C ATOM 61 CD GLN A 5 9.053 -1.323 5.083 1.00 0.00 C ATOM 62 OE1 GLN A 5 9.368 -1.433 6.266 1.00 0.00 O ATOM 63 NE2 GLN A 5 7.797 -1.234 4.685 1.00 0.00 N ATOM 0 H GLN A 5 11.367 2.037 2.455 1.00 0.00 H new ATOM 0 HA GLN A 5 9.114 0.366 2.180 1.00 0.00 H new ATOM 0 HB2 GLN A 5 11.535 -0.000 3.106 1.00 0.00 H new ATOM 0 HB3 GLN A 5 10.878 0.581 4.623 1.00 0.00 H new ATOM 0 HG2 GLN A 5 9.680 -1.739 3.088 1.00 0.00 H new ATOM 0 HG3 GLN A 5 10.936 -1.938 4.293 1.00 0.00 H new ATOM 0 HE21 GLN A 5 7.582 -1.144 3.692 1.00 0.00 H new ATOM 0 HE22 GLN A 5 7.042 -1.255 5.371 1.00 0.00 H new ATOM 72 N VAL A 6 7.339 1.456 3.466 1.00 0.00 N ATOM 73 CA VAL A 6 6.248 2.000 4.249 1.00 0.00 C ATOM 74 C VAL A 6 5.034 1.104 4.169 1.00 0.00 C ATOM 75 O VAL A 6 4.259 0.993 5.115 1.00 0.00 O ATOM 76 CB VAL A 6 5.869 3.427 3.786 1.00 0.00 C ATOM 77 CG1 VAL A 6 5.255 3.420 2.395 1.00 0.00 C ATOM 78 CG2 VAL A 6 4.932 4.058 4.802 1.00 0.00 C ATOM 0 H VAL A 6 7.050 0.978 2.612 1.00 0.00 H new ATOM 0 HA VAL A 6 6.590 2.054 5.283 1.00 0.00 H new ATOM 0 HB VAL A 6 6.777 4.026 3.724 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.002 4.439 2.104 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.970 3.007 1.684 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.352 2.809 2.399 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.665 5.063 4.476 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.029 3.453 4.889 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.428 4.111 5.771 1.00 0.00 H new ATOM 88 N LEU A 7 4.902 0.425 3.060 1.00 0.00 N ATOM 89 CA LEU A 7 3.750 -0.383 2.817 1.00 0.00 C ATOM 90 C LEU A 7 4.212 -1.822 2.730 1.00 0.00 C ATOM 91 O LEU A 7 5.379 -2.072 2.466 1.00 0.00 O ATOM 92 CB LEU A 7 3.090 0.101 1.522 1.00 0.00 C ATOM 93 CG LEU A 7 1.568 -0.104 1.440 1.00 0.00 C ATOM 94 CD1 LEU A 7 0.977 0.569 0.220 1.00 0.00 C ATOM 95 CD2 LEU A 7 1.188 -1.566 1.433 1.00 0.00 C ATOM 0 H LEU A 7 5.590 0.420 2.307 1.00 0.00 H new ATOM 0 HA LEU A 7 3.010 -0.308 3.613 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.303 1.163 1.400 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.555 -0.416 0.682 1.00 0.00 H new ATOM 0 HG LEU A 7 1.156 0.358 2.337 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.100 0.401 0.198 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.177 1.640 0.263 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.428 0.151 -0.680 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.104 -1.660 1.374 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.642 -2.056 0.572 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.544 -2.039 2.348 1.00 0.00 H new ATOM 107 N LYS A 8 3.336 -2.755 3.030 1.00 0.00 N ATOM 108 CA LYS A 8 3.657 -4.151 2.929 1.00 0.00 C ATOM 109 C LYS A 8 2.388 -4.950 2.701 1.00 0.00 C ATOM 110 O LYS A 8 1.313 -4.562 3.158 1.00 0.00 O ATOM 111 CB LYS A 8 4.373 -4.614 4.198 1.00 0.00 C ATOM 112 CG LYS A 8 3.546 -4.473 5.464 1.00 0.00 C ATOM 113 CD LYS A 8 4.324 -3.768 6.563 1.00 0.00 C ATOM 114 CE LYS A 8 3.946 -2.291 6.672 1.00 0.00 C ATOM 115 NZ LYS A 8 4.571 -1.655 7.862 1.00 0.00 N ATOM 0 H LYS A 8 2.386 -2.563 3.349 1.00 0.00 H new ATOM 0 HA LYS A 8 4.325 -4.312 2.083 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.660 -5.659 4.079 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.293 -4.041 4.312 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.636 -3.914 5.245 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.238 -5.460 5.810 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.135 -4.262 7.516 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.392 -3.856 6.365 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.261 -1.766 5.770 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.862 -2.195 6.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.294 -0.654 7.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.251 -2.141 8.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.606 -1.725 7.790 1.00 0.00 H new ATOM 129 N PHE A 9 2.513 -6.046 1.984 1.00 0.00 N ATOM 130 CA PHE A 9 1.404 -6.951 1.773 1.00 0.00 C ATOM 131 C PHE A 9 1.800 -8.308 2.311 1.00 0.00 C ATOM 132 O PHE A 9 2.360 -9.134 1.596 1.00 0.00 O ATOM 133 CB PHE A 9 1.002 -7.042 0.291 1.00 0.00 C ATOM 134 CG PHE A 9 1.955 -6.379 -0.642 1.00 0.00 C ATOM 135 CD1 PHE A 9 3.248 -6.790 -0.669 1.00 0.00 C ATOM 136 CD2 PHE A 9 1.551 -5.364 -1.489 1.00 0.00 C ATOM 137 CE1 PHE A 9 4.161 -6.217 -1.511 1.00 0.00 C ATOM 138 CE2 PHE A 9 2.455 -4.775 -2.345 1.00 0.00 C ATOM 139 CZ PHE A 9 3.767 -5.204 -2.357 1.00 0.00 C ATOM 0 H PHE A 9 3.381 -6.334 1.533 1.00 0.00 H new ATOM 0 HA PHE A 9 0.528 -6.573 2.300 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.912 -8.092 0.014 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.017 -6.594 0.165 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.563 -7.587 -0.011 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.523 -5.032 -1.479 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.186 -6.557 -1.512 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.139 -3.980 -3.004 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.481 -4.748 -3.026 1.00 0.00 H new ATOM 149 N PRO A 10 1.575 -8.481 3.618 1.00 0.00 N ATOM 150 CA PRO A 10 1.820 -9.696 4.384 1.00 0.00 C ATOM 151 C PRO A 10 1.856 -10.979 3.569 1.00 0.00 C ATOM 152 O PRO A 10 0.822 -11.608 3.366 1.00 0.00 O ATOM 153 CB PRO A 10 0.585 -9.692 5.261 1.00 0.00 C ATOM 154 CG PRO A 10 0.321 -8.246 5.555 1.00 0.00 C ATOM 155 CD PRO A 10 1.030 -7.448 4.501 1.00 0.00 C ATOM 0 HA PRO A 10 2.794 -9.689 4.874 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -0.262 -10.152 4.752 1.00 0.00 H new ATOM 0 HB3 PRO A 10 0.751 -10.257 6.178 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.749 -8.039 5.541 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.684 -7.982 6.548 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.348 -6.783 3.971 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.816 -6.825 4.927 1.00 0.00 H new ATOM 163 N LEU A 11 3.060 -11.414 3.200 1.00 0.00 N ATOM 164 CA LEU A 11 3.237 -12.594 2.349 1.00 0.00 C ATOM 165 C LEU A 11 2.851 -13.863 3.100 1.00 0.00 C ATOM 166 O LEU A 11 2.753 -14.950 2.533 1.00 0.00 O ATOM 167 CB LEU A 11 4.686 -12.665 1.831 1.00 0.00 C ATOM 168 CG LEU A 11 5.805 -12.466 2.865 1.00 0.00 C ATOM 169 CD1 LEU A 11 5.783 -13.573 3.871 1.00 0.00 C ATOM 170 CD2 LEU A 11 7.164 -12.423 2.202 1.00 0.00 C ATOM 0 H LEU A 11 3.933 -10.965 3.478 1.00 0.00 H new ATOM 0 HA LEU A 11 2.575 -12.508 1.488 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.830 -13.637 1.358 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.805 -11.911 1.053 1.00 0.00 H new ATOM 0 HG LEU A 11 5.629 -11.512 3.363 1.00 0.00 H new ATOM 0 HD11 LEU A 11 6.581 -13.420 4.598 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.821 -13.580 4.384 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.931 -14.527 3.365 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.934 -12.281 2.960 1.00 0.00 H new ATOM 0 HD22 LEU A 11 7.342 -13.361 1.675 1.00 0.00 H new ATOM 0 HD23 LEU A 11 7.197 -11.596 1.492 1.00 0.00 H new ATOM 182 N SER A 12 2.624 -13.685 4.381 1.00 0.00 N ATOM 183 CA SER A 12 2.308 -14.760 5.283 1.00 0.00 C ATOM 184 C SER A 12 0.802 -14.882 5.511 1.00 0.00 C ATOM 185 O SER A 12 0.344 -15.812 6.178 1.00 0.00 O ATOM 186 CB SER A 12 2.984 -14.456 6.611 1.00 0.00 C ATOM 187 OG SER A 12 4.394 -14.383 6.479 1.00 0.00 O ATOM 0 H SER A 12 2.655 -12.770 4.830 1.00 0.00 H new ATOM 0 HA SER A 12 2.656 -15.700 4.855 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.606 -13.512 7.004 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.726 -15.228 7.335 1.00 0.00 H new ATOM 0 HG SER A 12 4.794 -14.185 7.351 1.00 0.00 H new ATOM 193 N VAL A 13 0.023 -13.957 4.958 1.00 0.00 N ATOM 194 CA VAL A 13 -1.391 -13.898 5.281 1.00 0.00 C ATOM 195 C VAL A 13 -2.217 -13.770 4.018 1.00 0.00 C ATOM 196 O VAL A 13 -1.702 -13.851 2.902 1.00 0.00 O ATOM 197 CB VAL A 13 -1.719 -12.719 6.250 1.00 0.00 C ATOM 198 CG1 VAL A 13 -0.607 -12.499 7.256 1.00 0.00 C ATOM 199 CG2 VAL A 13 -2.027 -11.428 5.503 1.00 0.00 C ATOM 0 H VAL A 13 0.344 -13.251 4.295 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.646 -14.829 5.788 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.619 -13.007 6.793 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.870 -11.671 7.914 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.468 -13.403 7.849 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.318 -12.265 6.730 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.249 -10.637 6.220 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.165 -11.141 4.901 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.888 -11.581 4.853 1.00 0.00 H new ATOM 209 N ASP A 14 -3.497 -13.567 4.222 1.00 0.00 N ATOM 210 CA ASP A 14 -4.447 -13.368 3.144 1.00 0.00 C ATOM 211 C ASP A 14 -4.333 -11.935 2.617 1.00 0.00 C ATOM 212 O ASP A 14 -5.290 -11.148 2.619 1.00 0.00 O ATOM 213 CB ASP A 14 -5.851 -13.667 3.654 1.00 0.00 C ATOM 214 CG ASP A 14 -6.871 -13.746 2.539 1.00 0.00 C ATOM 215 OD1 ASP A 14 -6.921 -14.779 1.844 1.00 0.00 O ATOM 216 OD2 ASP A 14 -7.632 -12.777 2.358 1.00 0.00 O ATOM 0 H ASP A 14 -3.917 -13.534 5.151 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.231 -14.046 2.318 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -5.842 -14.610 4.200 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -6.150 -12.892 4.360 1.00 0.00 H new ATOM 221 N LEU A 15 -3.127 -11.615 2.175 1.00 0.00 N ATOM 222 CA LEU A 15 -2.777 -10.307 1.659 1.00 0.00 C ATOM 223 C LEU A 15 -3.617 -9.897 0.467 1.00 0.00 C ATOM 224 O LEU A 15 -3.629 -8.736 0.127 1.00 0.00 O ATOM 225 CB LEU A 15 -1.309 -10.311 1.263 1.00 0.00 C ATOM 226 CG LEU A 15 -0.807 -11.635 0.685 1.00 0.00 C ATOM 227 CD1 LEU A 15 -1.454 -11.958 -0.648 1.00 0.00 C ATOM 228 CD2 LEU A 15 0.673 -11.590 0.513 1.00 0.00 C ATOM 0 H LEU A 15 -2.349 -12.274 2.166 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.971 -9.582 2.449 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.143 -9.523 0.528 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.710 -10.062 2.139 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.080 -12.418 1.392 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.067 -12.907 -1.020 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.534 -12.032 -0.520 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.227 -11.168 -1.364 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.020 -12.537 0.101 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.936 -10.780 -0.168 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.147 -11.419 1.480 1.00 0.00 H new ATOM 240 N ALA A 16 -4.310 -10.844 -0.160 1.00 0.00 N ATOM 241 CA ALA A 16 -5.122 -10.555 -1.346 1.00 0.00 C ATOM 242 C ALA A 16 -6.055 -9.377 -1.102 1.00 0.00 C ATOM 243 O ALA A 16 -6.436 -8.673 -2.034 1.00 0.00 O ATOM 244 CB ALA A 16 -5.914 -11.789 -1.743 1.00 0.00 C ATOM 0 H ALA A 16 -4.327 -11.821 0.132 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.453 -10.283 -2.162 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.515 -11.567 -2.625 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.227 -12.605 -1.968 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.569 -12.081 -0.922 1.00 0.00 H new ATOM 250 N GLY A 17 -6.379 -9.141 0.161 1.00 0.00 N ATOM 251 CA GLY A 17 -7.195 -8.000 0.500 1.00 0.00 C ATOM 252 C GLY A 17 -6.434 -6.694 0.355 1.00 0.00 C ATOM 253 O GLY A 17 -6.986 -5.708 -0.118 1.00 0.00 O ATOM 0 H GLY A 17 -6.092 -9.718 0.952 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.075 -7.980 -0.142 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.551 -8.100 1.525 1.00 0.00 H new ATOM 257 N PHE A 18 -5.159 -6.683 0.748 1.00 0.00 N ATOM 258 CA PHE A 18 -4.373 -5.454 0.707 1.00 0.00 C ATOM 259 C PHE A 18 -3.527 -5.362 -0.555 1.00 0.00 C ATOM 260 O PHE A 18 -3.519 -4.335 -1.227 1.00 0.00 O ATOM 261 CB PHE A 18 -3.459 -5.326 1.909 1.00 0.00 C ATOM 262 CG PHE A 18 -3.068 -3.897 2.175 1.00 0.00 C ATOM 263 CD1 PHE A 18 -3.515 -2.874 1.340 1.00 0.00 C ATOM 264 CD2 PHE A 18 -2.282 -3.568 3.265 1.00 0.00 C ATOM 265 CE1 PHE A 18 -3.171 -1.564 1.587 1.00 0.00 C ATOM 266 CE2 PHE A 18 -1.934 -2.253 3.511 1.00 0.00 C ATOM 267 CZ PHE A 18 -2.383 -1.251 2.671 1.00 0.00 C ATOM 0 H PHE A 18 -4.656 -7.501 1.093 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.098 -4.640 0.716 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.958 -5.734 2.788 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.561 -5.922 1.746 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.138 -3.112 0.490 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.937 -4.346 3.930 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.520 -0.781 0.930 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.312 -2.008 4.359 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.115 -0.223 2.865 1.00 0.00 H new ATOM 277 N VAL A 19 -2.801 -6.427 -0.873 1.00 0.00 N ATOM 278 CA VAL A 19 -1.936 -6.418 -2.030 1.00 0.00 C ATOM 279 C VAL A 19 -2.802 -6.236 -3.243 1.00 0.00 C ATOM 280 O VAL A 19 -2.433 -5.584 -4.205 1.00 0.00 O ATOM 281 CB VAL A 19 -1.133 -7.734 -2.169 1.00 0.00 C ATOM 282 CG1 VAL A 19 -2.044 -8.913 -2.456 1.00 0.00 C ATOM 283 CG2 VAL A 19 -0.057 -7.618 -3.239 1.00 0.00 C ATOM 0 H VAL A 19 -2.799 -7.300 -0.345 1.00 0.00 H new ATOM 0 HA VAL A 19 -1.213 -5.609 -1.924 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.642 -7.912 -1.212 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -1.447 -9.820 -2.548 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -2.757 -9.029 -1.640 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.583 -8.738 -3.387 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.488 -8.559 -3.311 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -0.521 -7.394 -4.199 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.634 -6.818 -2.975 1.00 0.00 H new ATOM 293 N GLY A 20 -3.978 -6.817 -3.142 1.00 0.00 N ATOM 294 CA GLY A 20 -4.996 -6.626 -4.135 1.00 0.00 C ATOM 295 C GLY A 20 -5.477 -5.206 -4.116 1.00 0.00 C ATOM 296 O GLY A 20 -5.594 -4.585 -5.153 1.00 0.00 O ATOM 0 H GLY A 20 -4.248 -7.430 -2.372 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.603 -6.871 -5.122 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -5.830 -7.303 -3.947 1.00 0.00 H new ATOM 300 N LEU A 21 -5.656 -4.671 -2.916 1.00 0.00 N ATOM 301 CA LEU A 21 -6.229 -3.347 -2.728 1.00 0.00 C ATOM 302 C LEU A 21 -5.481 -2.281 -3.524 1.00 0.00 C ATOM 303 O LEU A 21 -6.096 -1.520 -4.267 1.00 0.00 O ATOM 304 CB LEU A 21 -6.237 -2.988 -1.243 1.00 0.00 C ATOM 305 CG LEU A 21 -7.025 -1.731 -0.883 1.00 0.00 C ATOM 306 CD1 LEU A 21 -7.671 -1.876 0.484 1.00 0.00 C ATOM 307 CD2 LEU A 21 -6.118 -0.518 -0.893 1.00 0.00 C ATOM 0 H LEU A 21 -5.408 -5.143 -2.046 1.00 0.00 H new ATOM 0 HA LEU A 21 -7.252 -3.374 -3.102 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.649 -3.828 -0.685 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -5.207 -2.859 -0.911 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.808 -1.597 -1.629 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -8.228 -0.969 0.721 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -8.351 -2.728 0.477 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.899 -2.035 1.236 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.695 0.370 -0.634 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.318 -0.656 -0.165 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -5.687 -0.394 -1.887 1.00 0.00 H new ATOM 319 N LEU A 22 -4.159 -2.221 -3.407 1.00 0.00 N ATOM 320 CA LEU A 22 -3.433 -1.178 -4.107 1.00 0.00 C ATOM 321 C LEU A 22 -3.106 -1.590 -5.524 1.00 0.00 C ATOM 322 O LEU A 22 -2.894 -0.753 -6.411 1.00 0.00 O ATOM 323 CB LEU A 22 -2.182 -0.700 -3.387 1.00 0.00 C ATOM 324 CG LEU A 22 -1.202 -1.703 -2.749 1.00 0.00 C ATOM 325 CD1 LEU A 22 -1.543 -1.959 -1.294 1.00 0.00 C ATOM 326 CD2 LEU A 22 -1.111 -3.016 -3.487 1.00 0.00 C ATOM 0 H LEU A 22 -3.588 -2.860 -2.854 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.111 -0.325 -4.130 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.611 -0.105 -4.100 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.507 -0.024 -2.596 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.223 -1.229 -2.818 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.833 -2.671 -0.874 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.491 -1.023 -0.738 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.551 -2.367 -1.223 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.402 -3.670 -2.979 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.092 -3.490 -3.508 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.773 -2.837 -4.508 1.00 0.00 H new ATOM 338 N ARG A 23 -3.042 -2.883 -5.714 1.00 0.00 N ATOM 339 CA ARG A 23 -2.895 -3.467 -7.037 1.00 0.00 C ATOM 340 C ARG A 23 -4.078 -3.046 -7.887 1.00 0.00 C ATOM 341 O ARG A 23 -3.990 -2.888 -9.103 1.00 0.00 O ATOM 342 CB ARG A 23 -2.871 -4.969 -6.873 1.00 0.00 C ATOM 343 CG ARG A 23 -2.206 -5.732 -8.001 1.00 0.00 C ATOM 344 CD ARG A 23 -3.209 -6.108 -9.066 1.00 0.00 C ATOM 345 NE ARG A 23 -2.673 -7.122 -9.975 1.00 0.00 N ATOM 346 CZ ARG A 23 -3.417 -7.884 -10.774 1.00 0.00 C ATOM 347 NH1 ARG A 23 -4.736 -7.733 -10.818 1.00 0.00 N ATOM 348 NH2 ARG A 23 -2.831 -8.797 -11.538 1.00 0.00 N ATOM 0 H ARG A 23 -3.090 -3.568 -4.959 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.978 -3.134 -7.523 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.357 -5.208 -5.942 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.897 -5.324 -6.771 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.415 -5.123 -8.440 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.734 -6.632 -7.607 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.117 -6.484 -8.595 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.488 -5.220 -9.634 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.662 -7.254 -9.998 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.188 -7.028 -10.236 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.297 -8.322 -11.434 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.818 -8.911 -11.510 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.394 -9.385 -12.153 1.00 0.00 H new ATOM 362 N ARG A 24 -5.172 -2.832 -7.186 1.00 0.00 N ATOM 363 CA ARG A 24 -6.433 -2.432 -7.762 1.00 0.00 C ATOM 364 C ARG A 24 -6.427 -0.958 -8.110 1.00 0.00 C ATOM 365 O ARG A 24 -7.223 -0.497 -8.930 1.00 0.00 O ATOM 366 CB ARG A 24 -7.521 -2.701 -6.748 1.00 0.00 C ATOM 367 CG ARG A 24 -7.897 -4.170 -6.628 1.00 0.00 C ATOM 368 CD ARG A 24 -8.803 -4.393 -5.436 1.00 0.00 C ATOM 369 NE ARG A 24 -9.332 -5.755 -5.383 1.00 0.00 N ATOM 370 CZ ARG A 24 -9.811 -6.328 -4.278 1.00 0.00 C ATOM 371 NH1 ARG A 24 -9.821 -5.663 -3.129 1.00 0.00 N ATOM 372 NH2 ARG A 24 -10.286 -7.564 -4.332 1.00 0.00 N ATOM 0 H ARG A 24 -5.206 -2.935 -6.172 1.00 0.00 H new ATOM 0 HA ARG A 24 -6.605 -2.997 -8.678 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.195 -2.338 -5.773 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.408 -2.129 -7.020 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.398 -4.498 -7.539 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -6.996 -4.774 -6.525 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -8.251 -4.185 -4.520 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.632 -3.686 -5.476 1.00 0.00 H new ATOM 0 HE ARG A 24 -9.335 -6.301 -6.245 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.461 -4.709 -3.089 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -10.188 -6.106 -2.287 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.284 -8.073 -5.216 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.653 -8.006 -3.490 1.00 0.00 H new ATOM 386 N LEU A 25 -5.532 -0.210 -7.477 1.00 0.00 N ATOM 387 CA LEU A 25 -5.525 1.232 -7.645 1.00 0.00 C ATOM 388 C LEU A 25 -4.758 1.637 -8.893 1.00 0.00 C ATOM 389 O LEU A 25 -5.268 2.408 -9.708 1.00 0.00 O ATOM 390 CB LEU A 25 -4.960 1.895 -6.394 1.00 0.00 C ATOM 391 CG LEU A 25 -5.899 1.828 -5.191 1.00 0.00 C ATOM 392 CD1 LEU A 25 -5.121 1.877 -3.898 1.00 0.00 C ATOM 393 CD2 LEU A 25 -6.905 2.964 -5.240 1.00 0.00 C ATOM 0 H LEU A 25 -4.813 -0.574 -6.852 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.550 1.576 -7.781 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.015 1.417 -6.134 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.739 2.939 -6.614 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.436 0.880 -5.233 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.811 1.828 -3.056 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.434 1.032 -3.854 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.555 2.807 -3.849 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.566 2.902 -4.376 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.378 3.918 -5.225 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.494 2.889 -6.154 1.00 0.00 H new ATOM 405 N ASN A 26 -3.557 1.088 -9.048 1.00 0.00 N ATOM 406 CA ASN A 26 -2.725 1.354 -10.219 1.00 0.00 C ATOM 407 C ASN A 26 -1.337 0.719 -10.094 1.00 0.00 C ATOM 408 O ASN A 26 -0.506 0.895 -10.978 1.00 0.00 O ATOM 409 CB ASN A 26 -2.594 2.864 -10.504 1.00 0.00 C ATOM 410 CG ASN A 26 -1.782 3.619 -9.467 1.00 0.00 C ATOM 411 OD1 ASN A 26 -0.578 3.778 -9.611 1.00 0.00 O ATOM 412 ND2 ASN A 26 -2.442 4.119 -8.433 1.00 0.00 N ATOM 0 H ASN A 26 -3.135 0.451 -8.372 1.00 0.00 H new ATOM 0 HA ASN A 26 -3.235 0.891 -11.064 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.132 3.000 -11.482 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -3.591 3.301 -10.559 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.946 4.658 -7.723 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.447 3.966 -8.347 1.00 0.00 H new ATOM 419 N VAL A 27 -1.118 -0.038 -9.002 1.00 0.00 N ATOM 420 CA VAL A 27 0.141 -0.771 -8.740 1.00 0.00 C ATOM 421 C VAL A 27 1.397 -0.082 -9.320 1.00 0.00 C ATOM 422 O VAL A 27 2.061 -0.583 -10.225 1.00 0.00 O ATOM 423 CB VAL A 27 0.029 -2.254 -9.209 1.00 0.00 C ATOM 424 CG1 VAL A 27 -0.263 -2.349 -10.701 1.00 0.00 C ATOM 425 CG2 VAL A 27 1.277 -3.055 -8.853 1.00 0.00 C ATOM 0 H VAL A 27 -1.816 -0.161 -8.268 1.00 0.00 H new ATOM 0 HA VAL A 27 0.280 -0.758 -7.659 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.813 -2.692 -8.672 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.334 -3.397 -10.992 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.205 -1.847 -10.920 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.541 -1.871 -11.260 1.00 0.00 H new ATOM 0 HG21 VAL A 27 1.160 -4.083 -9.196 1.00 0.00 H new ATOM 0 HG22 VAL A 27 2.146 -2.608 -9.336 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.418 -3.047 -7.772 1.00 0.00 H new ATOM 435 N PRO A 28 1.729 1.091 -8.772 1.00 0.00 N ATOM 436 CA PRO A 28 2.881 1.897 -9.201 1.00 0.00 C ATOM 437 C PRO A 28 4.127 1.669 -8.351 1.00 0.00 C ATOM 438 O PRO A 28 5.031 2.502 -8.333 1.00 0.00 O ATOM 439 CB PRO A 28 2.361 3.294 -8.919 1.00 0.00 C ATOM 440 CG PRO A 28 1.627 3.123 -7.627 1.00 0.00 C ATOM 441 CD PRO A 28 0.960 1.780 -7.717 1.00 0.00 C ATOM 0 HA PRO A 28 3.187 1.677 -10.224 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.172 4.017 -8.830 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.704 3.648 -9.713 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.311 3.165 -6.779 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.893 3.916 -7.485 1.00 0.00 H new ATOM 0 HD2 PRO A 28 1.006 1.243 -6.769 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -0.094 1.871 -7.981 1.00 0.00 H new ATOM 449 N HIS A 29 4.180 0.547 -7.660 1.00 0.00 N ATOM 450 CA HIS A 29 5.077 0.428 -6.516 1.00 0.00 C ATOM 451 C HIS A 29 6.131 -0.648 -6.659 1.00 0.00 C ATOM 452 O HIS A 29 6.072 -1.495 -7.546 1.00 0.00 O ATOM 453 CB HIS A 29 4.266 0.160 -5.256 1.00 0.00 C ATOM 454 CG HIS A 29 3.317 -0.995 -5.394 1.00 0.00 C ATOM 455 ND1 HIS A 29 1.949 -0.840 -5.461 1.00 0.00 N ATOM 456 CD2 HIS A 29 3.548 -2.328 -5.482 1.00 0.00 C ATOM 457 CE1 HIS A 29 1.383 -2.028 -5.586 1.00 0.00 C ATOM 458 NE2 HIS A 29 2.330 -2.943 -5.601 1.00 0.00 N ATOM 0 H HIS A 29 3.625 -0.285 -7.862 1.00 0.00 H new ATOM 0 HA HIS A 29 5.609 1.378 -6.456 1.00 0.00 H new ATOM 0 HB2 HIS A 29 4.948 -0.036 -4.428 1.00 0.00 H new ATOM 0 HB3 HIS A 29 3.701 1.056 -4.998 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.512 -2.814 -5.462 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.322 -2.217 -5.663 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.180 -3.948 -5.687 1.00 0.00 H new ATOM 467 N ARG A 30 7.090 -0.593 -5.744 1.00 0.00 N ATOM 468 CA ARG A 30 8.114 -1.613 -5.631 1.00 0.00 C ATOM 469 C ARG A 30 7.687 -2.691 -4.639 1.00 0.00 C ATOM 470 O ARG A 30 7.278 -2.381 -3.523 1.00 0.00 O ATOM 471 CB ARG A 30 9.426 -0.982 -5.168 1.00 0.00 C ATOM 472 CG ARG A 30 10.479 -2.002 -4.787 1.00 0.00 C ATOM 473 CD ARG A 30 11.656 -1.360 -4.080 1.00 0.00 C ATOM 474 NE ARG A 30 12.336 -0.373 -4.923 1.00 0.00 N ATOM 475 CZ ARG A 30 13.656 -0.330 -5.106 1.00 0.00 C ATOM 476 NH1 ARG A 30 14.445 -1.226 -4.523 1.00 0.00 N ATOM 477 NH2 ARG A 30 14.185 0.605 -5.887 1.00 0.00 N ATOM 0 H ARG A 30 7.176 0.161 -5.062 1.00 0.00 H new ATOM 0 HA ARG A 30 8.256 -2.072 -6.610 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.816 -0.347 -5.963 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.229 -0.337 -4.312 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.035 -2.758 -4.140 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.829 -2.515 -5.683 1.00 0.00 H new ATOM 0 HD2 ARG A 30 11.310 -0.878 -3.166 1.00 0.00 H new ATOM 0 HD3 ARG A 30 12.365 -2.133 -3.784 1.00 0.00 H new ATOM 0 HE ARG A 30 11.764 0.324 -5.399 1.00 0.00 H new ATOM 0 HH11 ARG A 30 14.042 -1.952 -3.931 1.00 0.00 H new ATOM 0 HH12 ARG A 30 15.454 -1.187 -4.667 1.00 0.00 H new ATOM 0 HH21 ARG A 30 13.582 1.288 -6.345 1.00 0.00 H new ATOM 0 HH22 ARG A 30 15.195 0.640 -6.029 1.00 0.00 H new ATOM 491 N VAL A 31 7.748 -3.939 -5.073 1.00 0.00 N ATOM 492 CA VAL A 31 7.524 -5.088 -4.205 1.00 0.00 C ATOM 493 C VAL A 31 8.851 -5.744 -3.848 1.00 0.00 C ATOM 494 O VAL A 31 9.647 -6.079 -4.725 1.00 0.00 O ATOM 495 CB VAL A 31 6.611 -6.132 -4.881 1.00 0.00 C ATOM 496 CG1 VAL A 31 6.443 -7.365 -4.000 1.00 0.00 C ATOM 497 CG2 VAL A 31 5.264 -5.517 -5.213 1.00 0.00 C ATOM 0 H VAL A 31 7.955 -4.187 -6.041 1.00 0.00 H new ATOM 0 HA VAL A 31 7.034 -4.727 -3.301 1.00 0.00 H new ATOM 0 HB VAL A 31 7.084 -6.450 -5.810 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.795 -8.084 -4.501 1.00 0.00 H new ATOM 0 HG12 VAL A 31 7.418 -7.819 -3.819 1.00 0.00 H new ATOM 0 HG13 VAL A 31 5.996 -7.075 -3.049 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.630 -6.265 -5.689 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.788 -5.168 -4.297 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.405 -4.676 -5.892 1.00 0.00 H new ATOM 507 N SER A 32 9.093 -5.900 -2.559 1.00 0.00 N ATOM 508 CA SER A 32 10.297 -6.562 -2.072 1.00 0.00 C ATOM 509 C SER A 32 10.020 -7.165 -0.704 1.00 0.00 C ATOM 510 O SER A 32 9.420 -6.513 0.138 1.00 0.00 O ATOM 511 CB SER A 32 11.459 -5.569 -1.982 1.00 0.00 C ATOM 512 OG SER A 32 11.709 -4.951 -3.236 1.00 0.00 O ATOM 0 H SER A 32 8.467 -5.575 -1.822 1.00 0.00 H new ATOM 0 HA SER A 32 10.576 -7.351 -2.770 1.00 0.00 H new ATOM 0 HB2 SER A 32 11.231 -4.806 -1.237 1.00 0.00 H new ATOM 0 HB3 SER A 32 12.357 -6.086 -1.644 1.00 0.00 H new ATOM 0 HG SER A 32 12.455 -4.321 -3.147 1.00 0.00 H new ATOM 518 N GLU A 33 10.471 -8.387 -0.472 1.00 0.00 N ATOM 519 CA GLU A 33 10.129 -9.101 0.750 1.00 0.00 C ATOM 520 C GLU A 33 11.018 -8.629 1.891 1.00 0.00 C ATOM 521 O GLU A 33 12.146 -9.089 2.074 1.00 0.00 O ATOM 522 CB GLU A 33 10.256 -10.607 0.515 1.00 0.00 C ATOM 523 CG GLU A 33 9.320 -11.107 -0.580 1.00 0.00 C ATOM 524 CD GLU A 33 9.611 -12.527 -1.018 1.00 0.00 C ATOM 525 OE1 GLU A 33 10.445 -12.712 -1.926 1.00 0.00 O ATOM 526 OE2 GLU A 33 8.995 -13.464 -0.475 1.00 0.00 O ATOM 0 H GLU A 33 11.073 -8.905 -1.111 1.00 0.00 H new ATOM 0 HA GLU A 33 9.096 -8.890 1.028 1.00 0.00 H new ATOM 0 HB2 GLU A 33 11.285 -10.844 0.245 1.00 0.00 H new ATOM 0 HB3 GLU A 33 10.040 -11.136 1.443 1.00 0.00 H new ATOM 0 HG2 GLU A 33 8.292 -11.048 -0.223 1.00 0.00 H new ATOM 0 HG3 GLU A 33 9.396 -10.446 -1.443 1.00 0.00 H new ATOM 533 N GLU A 34 10.471 -7.696 2.650 1.00 0.00 N ATOM 534 CA GLU A 34 11.179 -7.003 3.686 1.00 0.00 C ATOM 535 C GLU A 34 10.554 -7.295 5.051 1.00 0.00 C ATOM 536 O GLU A 34 9.338 -7.197 5.221 1.00 0.00 O ATOM 537 CB GLU A 34 11.106 -5.523 3.330 1.00 0.00 C ATOM 538 CG GLU A 34 11.372 -4.567 4.461 1.00 0.00 C ATOM 539 CD GLU A 34 12.791 -4.648 4.988 1.00 0.00 C ATOM 540 OE1 GLU A 34 13.736 -4.643 4.171 1.00 0.00 O ATOM 541 OE2 GLU A 34 12.970 -4.719 6.219 1.00 0.00 O ATOM 0 H GLU A 34 9.500 -7.400 2.553 1.00 0.00 H new ATOM 0 HA GLU A 34 12.217 -7.327 3.756 1.00 0.00 H new ATOM 0 HB2 GLU A 34 11.823 -5.324 2.534 1.00 0.00 H new ATOM 0 HB3 GLU A 34 10.115 -5.313 2.927 1.00 0.00 H new ATOM 0 HG2 GLU A 34 11.174 -3.550 4.123 1.00 0.00 H new ATOM 0 HG3 GLU A 34 10.676 -4.774 5.274 1.00 0.00 H new ATOM 548 N SER A 35 11.390 -7.716 5.996 1.00 0.00 N ATOM 549 CA SER A 35 10.970 -7.944 7.379 1.00 0.00 C ATOM 550 C SER A 35 10.058 -9.174 7.489 1.00 0.00 C ATOM 551 O SER A 35 9.466 -9.434 8.535 1.00 0.00 O ATOM 552 CB SER A 35 10.272 -6.692 7.941 1.00 0.00 C ATOM 553 OG SER A 35 9.983 -6.822 9.326 1.00 0.00 O ATOM 0 H SER A 35 12.377 -7.909 5.827 1.00 0.00 H new ATOM 0 HA SER A 35 11.861 -8.141 7.975 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.908 -5.821 7.783 1.00 0.00 H new ATOM 0 HB3 SER A 35 9.347 -6.515 7.392 1.00 0.00 H new ATOM 0 HG SER A 35 9.576 -7.698 9.495 1.00 0.00 H new ATOM 559 N GLY A 36 9.945 -9.928 6.401 1.00 0.00 N ATOM 560 CA GLY A 36 9.192 -11.161 6.431 1.00 0.00 C ATOM 561 C GLY A 36 7.794 -10.991 5.904 1.00 0.00 C ATOM 562 O GLY A 36 6.950 -11.871 6.052 1.00 0.00 O ATOM 0 H GLY A 36 10.364 -9.704 5.498 1.00 0.00 H new ATOM 0 HA2 GLY A 36 9.711 -11.915 5.840 1.00 0.00 H new ATOM 0 HA3 GLY A 36 9.149 -11.533 7.455 1.00 0.00 H new ATOM 566 N GLN A 37 7.535 -9.840 5.319 1.00 0.00 N ATOM 567 CA GLN A 37 6.344 -9.639 4.547 1.00 0.00 C ATOM 568 C GLN A 37 6.770 -9.109 3.207 1.00 0.00 C ATOM 569 O GLN A 37 7.859 -8.562 3.078 1.00 0.00 O ATOM 570 CB GLN A 37 5.370 -8.660 5.223 1.00 0.00 C ATOM 571 CG GLN A 37 5.623 -8.421 6.705 1.00 0.00 C ATOM 572 CD GLN A 37 4.491 -7.664 7.365 1.00 0.00 C ATOM 573 OE1 GLN A 37 4.699 -6.907 8.311 1.00 0.00 O ATOM 574 NE2 GLN A 37 3.284 -7.870 6.867 1.00 0.00 N ATOM 0 H GLN A 37 8.147 -9.025 5.370 1.00 0.00 H new ATOM 0 HA GLN A 37 5.809 -10.584 4.451 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.420 -7.704 4.702 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.355 -9.037 5.099 1.00 0.00 H new ATOM 0 HG2 GLN A 37 5.758 -9.379 7.207 1.00 0.00 H new ATOM 0 HG3 GLN A 37 6.551 -7.863 6.828 1.00 0.00 H new ATOM 0 HE21 GLN A 37 3.159 -8.508 6.081 1.00 0.00 H new ATOM 0 HE22 GLN A 37 2.478 -7.391 7.269 1.00 0.00 H new ATOM 583 N GLN A 38 5.953 -9.307 2.203 1.00 0.00 N ATOM 584 CA GLN A 38 6.188 -8.646 0.954 1.00 0.00 C ATOM 585 C GLN A 38 5.943 -7.200 1.200 1.00 0.00 C ATOM 586 O GLN A 38 5.024 -6.849 1.919 1.00 0.00 O ATOM 587 CB GLN A 38 5.241 -9.148 -0.117 1.00 0.00 C ATOM 588 CG GLN A 38 5.302 -10.633 -0.388 1.00 0.00 C ATOM 589 CD GLN A 38 4.052 -11.091 -1.097 1.00 0.00 C ATOM 590 OE1 GLN A 38 4.081 -11.983 -1.943 1.00 0.00 O ATOM 591 NE2 GLN A 38 2.927 -10.512 -0.698 1.00 0.00 N ATOM 0 H GLN A 38 5.132 -9.912 2.229 1.00 0.00 H new ATOM 0 HA GLN A 38 7.202 -8.837 0.603 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.222 -8.890 0.172 1.00 0.00 H new ATOM 0 HB3 GLN A 38 5.454 -8.617 -1.045 1.00 0.00 H new ATOM 0 HG2 GLN A 38 6.177 -10.862 -0.996 1.00 0.00 H new ATOM 0 HG3 GLN A 38 5.415 -11.176 0.550 1.00 0.00 H new ATOM 0 HE21 GLN A 38 2.955 -9.776 0.007 1.00 0.00 H new ATOM 0 HE22 GLN A 38 2.034 -10.803 -1.097 1.00 0.00 H new ATOM 600 N VAL A 39 6.779 -6.368 0.665 1.00 0.00 N ATOM 601 CA VAL A 39 6.774 -4.995 1.058 1.00 0.00 C ATOM 602 C VAL A 39 6.794 -4.071 -0.128 1.00 0.00 C ATOM 603 O VAL A 39 7.428 -4.328 -1.138 1.00 0.00 O ATOM 604 CB VAL A 39 7.930 -4.758 2.035 1.00 0.00 C ATOM 605 CG1 VAL A 39 8.112 -3.312 2.376 1.00 0.00 C ATOM 606 CG2 VAL A 39 7.613 -5.544 3.263 1.00 0.00 C ATOM 0 H VAL A 39 7.471 -6.614 -0.043 1.00 0.00 H new ATOM 0 HA VAL A 39 5.842 -4.763 1.573 1.00 0.00 H new ATOM 0 HB VAL A 39 8.867 -5.074 1.577 1.00 0.00 H new ATOM 0 HG11 VAL A 39 8.944 -3.204 3.071 1.00 0.00 H new ATOM 0 HG12 VAL A 39 8.322 -2.748 1.468 1.00 0.00 H new ATOM 0 HG13 VAL A 39 7.202 -2.930 2.838 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.408 -5.410 3.996 1.00 0.00 H new ATOM 0 HG22 VAL A 39 6.669 -5.197 3.684 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.529 -6.600 3.007 1.00 0.00 H new ATOM 616 N LEU A 40 6.061 -3.011 0.028 1.00 0.00 N ATOM 617 CA LEU A 40 5.736 -2.106 -1.030 1.00 0.00 C ATOM 618 C LEU A 40 6.298 -0.737 -0.696 1.00 0.00 C ATOM 619 O LEU A 40 6.071 -0.197 0.390 1.00 0.00 O ATOM 620 CB LEU A 40 4.219 -2.121 -1.142 1.00 0.00 C ATOM 621 CG LEU A 40 3.556 -1.205 -2.178 1.00 0.00 C ATOM 622 CD1 LEU A 40 2.068 -1.482 -2.223 1.00 0.00 C ATOM 623 CD2 LEU A 40 3.793 0.266 -1.883 1.00 0.00 C ATOM 0 H LEU A 40 5.659 -2.744 0.927 1.00 0.00 H new ATOM 0 HA LEU A 40 6.169 -2.387 -1.990 1.00 0.00 H new ATOM 0 HB2 LEU A 40 3.912 -3.144 -1.359 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.811 -1.866 -0.164 1.00 0.00 H new ATOM 0 HG LEU A 40 4.010 -1.422 -3.145 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.599 -0.830 -2.960 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.900 -2.523 -2.500 1.00 0.00 H new ATOM 0 HD13 LEU A 40 1.633 -1.293 -1.242 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.304 0.873 -2.645 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.382 0.512 -0.904 1.00 0.00 H new ATOM 0 HD23 LEU A 40 4.864 0.470 -1.889 1.00 0.00 H new ATOM 635 N TRP A 41 7.053 -0.189 -1.622 1.00 0.00 N ATOM 636 CA TRP A 41 7.739 1.059 -1.382 1.00 0.00 C ATOM 637 C TRP A 41 7.389 2.040 -2.497 1.00 0.00 C ATOM 638 O TRP A 41 7.851 1.856 -3.625 1.00 0.00 O ATOM 639 CB TRP A 41 9.282 0.865 -1.387 1.00 0.00 C ATOM 640 CG TRP A 41 9.793 -0.384 -0.709 1.00 0.00 C ATOM 641 CD1 TRP A 41 9.204 -1.600 -0.720 1.00 0.00 C ATOM 642 CD2 TRP A 41 11.015 -0.553 0.024 1.00 0.00 C ATOM 643 NE1 TRP A 41 9.929 -2.502 -0.006 1.00 0.00 N ATOM 644 CE2 TRP A 41 11.054 -1.893 0.457 1.00 0.00 C ATOM 645 CE3 TRP A 41 12.070 0.293 0.372 1.00 0.00 C ATOM 646 CZ2 TRP A 41 12.093 -2.408 1.216 1.00 0.00 C ATOM 647 CZ3 TRP A 41 13.111 -0.220 1.126 1.00 0.00 C ATOM 648 CH2 TRP A 41 13.115 -1.560 1.542 1.00 0.00 C ATOM 0 H TRP A 41 7.207 -0.589 -2.548 1.00 0.00 H new ATOM 0 HA TRP A 41 7.427 1.434 -0.407 1.00 0.00 H new ATOM 0 HB2 TRP A 41 9.624 0.859 -2.422 1.00 0.00 H new ATOM 0 HB3 TRP A 41 9.739 1.729 -0.905 1.00 0.00 H new ATOM 0 HD1 TRP A 41 8.279 -1.826 -1.229 1.00 0.00 H new ATOM 0 HE1 TRP A 41 9.672 -3.476 0.156 1.00 0.00 H new ATOM 0 HE3 TRP A 41 12.074 1.327 0.059 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 12.095 -3.439 1.537 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 13.935 0.423 1.399 1.00 0.00 H new ATOM 0 HH2 TRP A 41 13.941 -1.929 2.131 1.00 0.00 H new ATOM 659 N VAL A 42 6.530 3.025 -2.236 1.00 0.00 N ATOM 660 CA VAL A 42 6.404 4.139 -3.194 1.00 0.00 C ATOM 661 C VAL A 42 6.355 5.568 -2.627 1.00 0.00 C ATOM 662 O VAL A 42 5.991 6.477 -3.374 1.00 0.00 O ATOM 663 CB VAL A 42 5.177 4.023 -4.108 1.00 0.00 C ATOM 664 CG1 VAL A 42 5.513 3.230 -5.340 1.00 0.00 C ATOM 665 CG2 VAL A 42 3.987 3.422 -3.384 1.00 0.00 C ATOM 0 H VAL A 42 5.933 3.083 -1.411 1.00 0.00 H new ATOM 0 HA VAL A 42 7.346 4.015 -3.728 1.00 0.00 H new ATOM 0 HB VAL A 42 4.893 5.031 -4.409 1.00 0.00 H new ATOM 0 HG11 VAL A 42 4.632 3.157 -5.977 1.00 0.00 H new ATOM 0 HG12 VAL A 42 6.315 3.727 -5.885 1.00 0.00 H new ATOM 0 HG13 VAL A 42 5.836 2.230 -5.052 1.00 0.00 H new ATOM 0 HG21 VAL A 42 3.140 3.358 -4.067 1.00 0.00 H new ATOM 0 HG22 VAL A 42 4.243 2.424 -3.029 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.721 4.052 -2.535 1.00 0.00 H new ATOM 675 N PRO A 43 6.686 5.856 -1.365 1.00 0.00 N ATOM 676 CA PRO A 43 6.620 7.207 -0.879 1.00 0.00 C ATOM 677 C PRO A 43 7.960 7.914 -0.792 1.00 0.00 C ATOM 678 O PRO A 43 8.940 7.542 -1.438 1.00 0.00 O ATOM 679 CB PRO A 43 6.120 6.937 0.508 1.00 0.00 C ATOM 680 CG PRO A 43 6.991 5.840 0.938 1.00 0.00 C ATOM 681 CD PRO A 43 7.067 4.961 -0.267 1.00 0.00 C ATOM 0 HA PRO A 43 6.027 7.859 -1.521 1.00 0.00 H new ATOM 0 HB2 PRO A 43 6.215 7.810 1.153 1.00 0.00 H new ATOM 0 HB3 PRO A 43 5.069 6.649 0.514 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.976 6.202 1.233 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.576 5.310 1.795 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.070 4.557 -0.407 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.389 4.111 -0.188 1.00 0.00 H new ATOM 689 N ASP A 44 7.958 8.931 0.047 1.00 0.00 N ATOM 690 CA ASP A 44 9.173 9.656 0.416 1.00 0.00 C ATOM 691 C ASP A 44 9.319 9.660 1.927 1.00 0.00 C ATOM 692 O ASP A 44 10.227 9.056 2.482 1.00 0.00 O ATOM 693 CB ASP A 44 9.146 11.106 -0.083 1.00 0.00 C ATOM 694 CG ASP A 44 9.489 11.254 -1.552 1.00 0.00 C ATOM 695 OD1 ASP A 44 8.623 10.982 -2.407 1.00 0.00 O ATOM 696 OD2 ASP A 44 10.620 11.687 -1.855 1.00 0.00 O ATOM 0 H ASP A 44 7.114 9.284 0.497 1.00 0.00 H new ATOM 0 HA ASP A 44 10.017 9.149 -0.052 1.00 0.00 H new ATOM 0 HB2 ASP A 44 8.154 11.522 0.093 1.00 0.00 H new ATOM 0 HB3 ASP A 44 9.848 11.696 0.506 1.00 0.00 H new ATOM 701 N GLU A 45 8.397 10.344 2.589 1.00 0.00 N ATOM 702 CA GLU A 45 8.394 10.415 4.041 1.00 0.00 C ATOM 703 C GLU A 45 6.996 10.719 4.564 1.00 0.00 C ATOM 704 O GLU A 45 6.306 9.840 5.063 1.00 0.00 O ATOM 705 CB GLU A 45 9.384 11.480 4.517 1.00 0.00 C ATOM 706 CG GLU A 45 9.300 11.762 5.996 1.00 0.00 C ATOM 707 CD GLU A 45 9.348 13.240 6.301 1.00 0.00 C ATOM 708 OE1 GLU A 45 8.300 13.902 6.180 1.00 0.00 O ATOM 709 OE2 GLU A 45 10.433 13.749 6.650 1.00 0.00 O ATOM 0 H GLU A 45 7.639 10.859 2.141 1.00 0.00 H new ATOM 0 HA GLU A 45 8.701 9.446 4.435 1.00 0.00 H new ATOM 0 HB2 GLU A 45 10.397 11.158 4.274 1.00 0.00 H new ATOM 0 HB3 GLU A 45 9.203 12.404 3.968 1.00 0.00 H new ATOM 0 HG2 GLU A 45 8.376 11.341 6.392 1.00 0.00 H new ATOM 0 HG3 GLU A 45 10.122 11.261 6.506 1.00 0.00 H new ATOM 716 N ARG A 46 6.578 11.969 4.426 1.00 0.00 N ATOM 717 CA ARG A 46 5.264 12.390 4.896 1.00 0.00 C ATOM 718 C ARG A 46 4.171 11.630 4.161 1.00 0.00 C ATOM 719 O ARG A 46 3.186 11.189 4.754 1.00 0.00 O ATOM 720 CB ARG A 46 5.053 13.910 4.748 1.00 0.00 C ATOM 721 CG ARG A 46 5.143 14.453 3.325 1.00 0.00 C ATOM 722 CD ARG A 46 6.542 14.947 2.987 1.00 0.00 C ATOM 723 NE ARG A 46 6.974 16.031 3.869 1.00 0.00 N ATOM 724 CZ ARG A 46 8.251 16.307 4.147 1.00 0.00 C ATOM 725 NH1 ARG A 46 9.227 15.606 3.578 1.00 0.00 N ATOM 726 NH2 ARG A 46 8.553 17.298 4.974 1.00 0.00 N ATOM 0 H ARG A 46 7.129 12.710 3.993 1.00 0.00 H new ATOM 0 HA ARG A 46 5.210 12.157 5.959 1.00 0.00 H new ATOM 0 HB2 ARG A 46 4.073 14.164 5.153 1.00 0.00 H new ATOM 0 HB3 ARG A 46 5.794 14.423 5.361 1.00 0.00 H new ATOM 0 HG2 ARG A 46 4.855 13.672 2.621 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.432 15.270 3.204 1.00 0.00 H new ATOM 0 HD2 ARG A 46 7.246 14.118 3.061 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.564 15.292 1.953 1.00 0.00 H new ATOM 0 HE ARG A 46 6.255 16.613 4.299 1.00 0.00 H new ATOM 0 HH11 ARG A 46 9.002 14.854 2.926 1.00 0.00 H new ATOM 0 HH12 ARG A 46 10.201 15.820 3.793 1.00 0.00 H new ATOM 0 HH21 ARG A 46 7.809 17.852 5.400 1.00 0.00 H new ATOM 0 HH22 ARG A 46 9.529 17.507 5.185 1.00 0.00 H new ATOM 740 N LEU A 47 4.377 11.450 2.869 1.00 0.00 N ATOM 741 CA LEU A 47 3.411 10.765 2.036 1.00 0.00 C ATOM 742 C LEU A 47 3.516 9.249 2.148 1.00 0.00 C ATOM 743 O LEU A 47 2.652 8.547 1.654 1.00 0.00 O ATOM 744 CB LEU A 47 3.435 11.230 0.568 1.00 0.00 C ATOM 745 CG LEU A 47 4.710 11.094 -0.247 1.00 0.00 C ATOM 746 CD1 LEU A 47 5.943 11.582 0.487 1.00 0.00 C ATOM 747 CD2 LEU A 47 4.841 9.665 -0.695 1.00 0.00 C ATOM 0 H LEU A 47 5.209 11.771 2.374 1.00 0.00 H new ATOM 0 HA LEU A 47 2.436 11.050 2.431 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.653 10.684 0.041 1.00 0.00 H new ATOM 0 HB3 LEU A 47 3.152 12.283 0.556 1.00 0.00 H new ATOM 0 HG LEU A 47 4.636 11.744 -1.119 1.00 0.00 H new ATOM 0 HD11 LEU A 47 6.819 11.457 -0.150 1.00 0.00 H new ATOM 0 HD12 LEU A 47 5.824 12.636 0.738 1.00 0.00 H new ATOM 0 HD13 LEU A 47 6.074 11.004 1.402 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.752 9.550 -1.282 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.886 9.013 0.177 1.00 0.00 H new ATOM 0 HD23 LEU A 47 3.979 9.395 -1.306 1.00 0.00 H new ATOM 759 N ALA A 48 4.584 8.743 2.766 1.00 0.00 N ATOM 760 CA ALA A 48 4.684 7.320 3.085 1.00 0.00 C ATOM 761 C ALA A 48 3.395 6.833 3.715 1.00 0.00 C ATOM 762 O ALA A 48 2.784 5.840 3.289 1.00 0.00 O ATOM 763 CB ALA A 48 5.853 7.098 4.027 1.00 0.00 C ATOM 0 H ALA A 48 5.390 9.297 3.055 1.00 0.00 H new ATOM 0 HA ALA A 48 4.851 6.754 2.169 1.00 0.00 H new ATOM 0 HB1 ALA A 48 5.931 6.038 4.267 1.00 0.00 H new ATOM 0 HB2 ALA A 48 6.774 7.430 3.548 1.00 0.00 H new ATOM 0 HB3 ALA A 48 5.695 7.667 4.943 1.00 0.00 H new ATOM 769 N GLU A 49 2.963 7.597 4.688 1.00 0.00 N ATOM 770 CA GLU A 49 1.758 7.290 5.424 1.00 0.00 C ATOM 771 C GLU A 49 0.560 7.393 4.507 1.00 0.00 C ATOM 772 O GLU A 49 -0.289 6.515 4.485 1.00 0.00 O ATOM 773 CB GLU A 49 1.601 8.239 6.610 1.00 0.00 C ATOM 774 CG GLU A 49 2.668 8.047 7.669 1.00 0.00 C ATOM 775 CD GLU A 49 2.615 6.664 8.284 1.00 0.00 C ATOM 776 OE1 GLU A 49 3.192 5.726 7.706 1.00 0.00 O ATOM 777 OE2 GLU A 49 1.980 6.509 9.350 1.00 0.00 O ATOM 0 H GLU A 49 3.435 8.448 4.993 1.00 0.00 H new ATOM 0 HA GLU A 49 1.827 6.272 5.807 1.00 0.00 H new ATOM 0 HB2 GLU A 49 1.634 9.268 6.252 1.00 0.00 H new ATOM 0 HB3 GLU A 49 0.620 8.090 7.060 1.00 0.00 H new ATOM 0 HG2 GLU A 49 3.651 8.210 7.227 1.00 0.00 H new ATOM 0 HG3 GLU A 49 2.542 8.796 8.451 1.00 0.00 H new ATOM 784 N GLN A 50 0.545 8.429 3.688 1.00 0.00 N ATOM 785 CA GLN A 50 -0.603 8.721 2.873 1.00 0.00 C ATOM 786 C GLN A 50 -0.714 7.692 1.752 1.00 0.00 C ATOM 787 O GLN A 50 -1.795 7.422 1.241 1.00 0.00 O ATOM 788 CB GLN A 50 -0.504 10.156 2.325 1.00 0.00 C ATOM 789 CG GLN A 50 -0.005 10.258 0.894 1.00 0.00 C ATOM 790 CD GLN A 50 -1.132 10.517 -0.085 1.00 0.00 C ATOM 791 OE1 GLN A 50 -1.437 11.665 -0.413 1.00 0.00 O ATOM 792 NE2 GLN A 50 -1.788 9.457 -0.523 1.00 0.00 N ATOM 0 H GLN A 50 1.322 9.080 3.575 1.00 0.00 H new ATOM 0 HA GLN A 50 -1.510 8.658 3.474 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -1.487 10.622 2.386 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.162 10.731 2.969 1.00 0.00 H new ATOM 0 HG2 GLN A 50 0.728 11.061 0.823 1.00 0.00 H new ATOM 0 HG3 GLN A 50 0.506 9.334 0.622 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -1.504 8.523 -0.227 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -2.579 9.573 -1.157 1.00 0.00 H new ATOM 801 N VAL A 51 0.409 7.086 1.409 1.00 0.00 N ATOM 802 CA VAL A 51 0.469 6.199 0.275 1.00 0.00 C ATOM 803 C VAL A 51 -0.209 4.888 0.632 1.00 0.00 C ATOM 804 O VAL A 51 -1.091 4.429 -0.086 1.00 0.00 O ATOM 805 CB VAL A 51 1.935 5.987 -0.228 1.00 0.00 C ATOM 806 CG1 VAL A 51 2.562 4.692 0.266 1.00 0.00 C ATOM 807 CG2 VAL A 51 1.989 6.067 -1.744 1.00 0.00 C ATOM 0 H VAL A 51 1.293 7.197 1.906 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.065 6.655 -0.558 1.00 0.00 H new ATOM 0 HB VAL A 51 2.530 6.794 0.200 1.00 0.00 H new ATOM 0 HG11 VAL A 51 3.578 4.609 -0.120 1.00 0.00 H new ATOM 0 HG12 VAL A 51 2.587 4.692 1.356 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.971 3.845 -0.083 1.00 0.00 H new ATOM 0 HG21 VAL A 51 3.015 5.918 -2.080 1.00 0.00 H new ATOM 0 HG22 VAL A 51 1.351 5.294 -2.172 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.640 7.047 -2.069 1.00 0.00 H new ATOM 817 N ARG A 52 0.137 4.329 1.787 1.00 0.00 N ATOM 818 CA ARG A 52 -0.476 3.077 2.197 1.00 0.00 C ATOM 819 C ARG A 52 -1.841 3.335 2.801 1.00 0.00 C ATOM 820 O ARG A 52 -2.784 2.599 2.527 1.00 0.00 O ATOM 821 CB ARG A 52 0.413 2.304 3.171 1.00 0.00 C ATOM 822 CG ARG A 52 0.457 2.873 4.580 1.00 0.00 C ATOM 823 CD ARG A 52 1.465 2.136 5.437 1.00 0.00 C ATOM 824 NE ARG A 52 1.946 2.966 6.542 1.00 0.00 N ATOM 825 CZ ARG A 52 2.174 2.521 7.775 1.00 0.00 C ATOM 826 NH1 ARG A 52 1.830 1.291 8.128 1.00 0.00 N ATOM 827 NH2 ARG A 52 2.716 3.329 8.671 1.00 0.00 N ATOM 0 H ARG A 52 0.821 4.713 2.439 1.00 0.00 H new ATOM 0 HA ARG A 52 -0.597 2.457 1.309 1.00 0.00 H new ATOM 0 HB2 ARG A 52 0.063 1.273 3.221 1.00 0.00 H new ATOM 0 HB3 ARG A 52 1.427 2.277 2.773 1.00 0.00 H new ATOM 0 HG2 ARG A 52 0.715 3.931 4.540 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -0.531 2.803 5.034 1.00 0.00 H new ATOM 0 HD2 ARG A 52 1.010 1.229 5.835 1.00 0.00 H new ATOM 0 HD3 ARG A 52 2.309 1.826 4.821 1.00 0.00 H new ATOM 0 HE ARG A 52 2.118 3.954 6.354 1.00 0.00 H new ATOM 0 HH11 ARG A 52 1.384 0.672 7.451 1.00 0.00 H new ATOM 0 HH12 ARG A 52 2.011 0.963 9.077 1.00 0.00 H new ATOM 0 HH21 ARG A 52 2.956 4.287 8.415 1.00 0.00 H new ATOM 0 HH22 ARG A 52 2.894 2.995 9.618 1.00 0.00 H new ATOM 841 N GLU A 53 -1.957 4.404 3.581 1.00 0.00 N ATOM 842 CA GLU A 53 -3.208 4.703 4.241 1.00 0.00 C ATOM 843 C GLU A 53 -4.251 5.068 3.226 1.00 0.00 C ATOM 844 O GLU A 53 -5.233 4.368 3.071 1.00 0.00 O ATOM 845 CB GLU A 53 -3.068 5.833 5.259 1.00 0.00 C ATOM 846 CG GLU A 53 -2.220 5.459 6.452 1.00 0.00 C ATOM 847 CD GLU A 53 -2.689 4.179 7.100 1.00 0.00 C ATOM 848 OE1 GLU A 53 -3.859 4.120 7.531 1.00 0.00 O ATOM 849 OE2 GLU A 53 -1.903 3.218 7.159 1.00 0.00 O ATOM 0 H GLU A 53 -1.205 5.068 3.766 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.511 3.805 4.780 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -2.630 6.703 4.769 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.059 6.127 5.604 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -1.182 5.347 6.138 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -2.247 6.267 7.183 1.00 0.00 H new ATOM 856 N LEU A 54 -4.024 6.130 2.489 1.00 0.00 N ATOM 857 CA LEU A 54 -5.063 6.629 1.636 1.00 0.00 C ATOM 858 C LEU A 54 -5.347 5.663 0.526 1.00 0.00 C ATOM 859 O LEU A 54 -6.481 5.533 0.107 1.00 0.00 O ATOM 860 CB LEU A 54 -4.776 8.023 1.111 1.00 0.00 C ATOM 861 CG LEU A 54 -4.986 9.091 2.167 1.00 0.00 C ATOM 862 CD1 LEU A 54 -3.783 9.142 3.079 1.00 0.00 C ATOM 863 CD2 LEU A 54 -5.258 10.444 1.531 1.00 0.00 C ATOM 0 H LEU A 54 -3.148 6.652 2.465 1.00 0.00 H new ATOM 0 HA LEU A 54 -5.962 6.720 2.246 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -3.748 8.069 0.751 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -5.422 8.227 0.257 1.00 0.00 H new ATOM 0 HG LEU A 54 -5.864 8.836 2.761 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -3.934 9.910 3.838 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -3.652 8.174 3.563 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -2.894 9.379 2.495 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -5.405 11.190 2.312 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -4.410 10.731 0.909 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -6.155 10.383 0.915 1.00 0.00 H new ATOM 875 N TYR A 55 -4.356 4.929 0.074 1.00 0.00 N ATOM 876 CA TYR A 55 -4.650 3.909 -0.907 1.00 0.00 C ATOM 877 C TYR A 55 -5.730 2.979 -0.377 1.00 0.00 C ATOM 878 O TYR A 55 -6.682 2.678 -1.077 1.00 0.00 O ATOM 879 CB TYR A 55 -3.418 3.116 -1.284 1.00 0.00 C ATOM 880 CG TYR A 55 -2.722 3.625 -2.532 1.00 0.00 C ATOM 881 CD1 TYR A 55 -2.974 4.900 -3.029 1.00 0.00 C ATOM 882 CD2 TYR A 55 -1.831 2.815 -3.225 1.00 0.00 C ATOM 883 CE1 TYR A 55 -2.356 5.352 -4.178 1.00 0.00 C ATOM 884 CE2 TYR A 55 -1.206 3.262 -4.370 1.00 0.00 C ATOM 885 CZ TYR A 55 -1.475 4.526 -4.847 1.00 0.00 C ATOM 886 OH TYR A 55 -0.867 4.956 -6.004 1.00 0.00 O ATOM 0 H TYR A 55 -3.379 5.011 0.354 1.00 0.00 H new ATOM 0 HA TYR A 55 -5.006 4.407 -1.809 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -2.714 3.138 -0.452 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -3.700 2.074 -1.436 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.664 5.547 -2.508 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -1.625 1.819 -2.861 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -2.560 6.345 -4.551 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -0.508 2.623 -4.891 1.00 0.00 H new ATOM 0 HH TYR A 55 0.087 5.107 -5.836 1.00 0.00 H new ATOM 896 N ARG A 56 -5.599 2.570 0.878 1.00 0.00 N ATOM 897 CA ARG A 56 -6.553 1.640 1.472 1.00 0.00 C ATOM 898 C ARG A 56 -7.824 2.306 2.012 1.00 0.00 C ATOM 899 O ARG A 56 -8.732 1.608 2.444 1.00 0.00 O ATOM 900 CB ARG A 56 -5.899 0.804 2.567 1.00 0.00 C ATOM 901 CG ARG A 56 -5.266 1.617 3.645 1.00 0.00 C ATOM 902 CD ARG A 56 -4.634 0.735 4.713 1.00 0.00 C ATOM 903 NE ARG A 56 -4.433 1.437 5.977 1.00 0.00 N ATOM 904 CZ ARG A 56 -4.573 0.862 7.172 1.00 0.00 C ATOM 905 NH1 ARG A 56 -4.908 -0.418 7.267 1.00 0.00 N ATOM 906 NH2 ARG A 56 -4.359 1.570 8.271 1.00 0.00 N ATOM 0 H ARG A 56 -4.847 2.864 1.502 1.00 0.00 H new ATOM 0 HA ARG A 56 -6.867 0.993 0.653 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -6.650 0.151 3.011 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -5.142 0.161 2.118 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -4.506 2.267 3.212 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -6.015 2.263 4.102 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -5.269 -0.135 4.882 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -3.675 0.364 4.351 1.00 0.00 H new ATOM 0 HE ARG A 56 -4.171 2.422 5.944 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -5.060 -0.969 6.422 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -5.013 -0.851 8.185 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -4.088 2.551 8.201 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -4.465 1.134 9.187 1.00 0.00 H new ATOM 920 N ARG A 57 -7.920 3.637 2.001 1.00 0.00 N ATOM 921 CA ARG A 57 -9.065 4.279 2.657 1.00 0.00 C ATOM 922 C ARG A 57 -9.578 5.530 1.945 1.00 0.00 C ATOM 923 O ARG A 57 -10.719 5.927 2.148 1.00 0.00 O ATOM 924 CB ARG A 57 -8.755 4.588 4.128 1.00 0.00 C ATOM 925 CG ARG A 57 -7.476 5.375 4.378 1.00 0.00 C ATOM 926 CD ARG A 57 -6.853 5.020 5.719 1.00 0.00 C ATOM 927 NE ARG A 57 -7.728 5.369 6.840 1.00 0.00 N ATOM 928 CZ ARG A 57 -7.442 5.148 8.123 1.00 0.00 C ATOM 929 NH1 ARG A 57 -6.270 4.634 8.479 1.00 0.00 N ATOM 930 NH2 ARG A 57 -8.332 5.459 9.056 1.00 0.00 N ATOM 0 H ARG A 57 -7.250 4.271 1.565 1.00 0.00 H new ATOM 0 HA ARG A 57 -9.874 3.550 2.600 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -9.592 5.146 4.548 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -8.694 3.646 4.674 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -6.762 5.173 3.580 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -7.693 6.443 4.348 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -6.637 3.952 5.747 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -5.902 5.541 5.826 1.00 0.00 H new ATOM 0 HE ARG A 57 -8.620 5.813 6.624 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -5.577 4.404 7.767 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -6.063 4.470 9.464 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -9.229 5.865 8.790 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -8.119 5.292 10.040 1.00 0.00 H new ATOM 944 N TYR A 58 -8.752 6.163 1.137 1.00 0.00 N ATOM 945 CA TYR A 58 -9.211 7.307 0.338 1.00 0.00 C ATOM 946 C TYR A 58 -9.238 6.993 -1.177 1.00 0.00 C ATOM 947 O TYR A 58 -10.310 6.819 -1.709 1.00 0.00 O ATOM 948 CB TYR A 58 -8.410 8.577 0.648 1.00 0.00 C ATOM 949 CG TYR A 58 -8.696 9.184 1.998 1.00 0.00 C ATOM 950 CD1 TYR A 58 -8.581 8.421 3.136 1.00 0.00 C ATOM 951 CD2 TYR A 58 -9.057 10.517 2.132 1.00 0.00 C ATOM 952 CE1 TYR A 58 -8.816 8.950 4.383 1.00 0.00 C ATOM 953 CE2 TYR A 58 -9.302 11.062 3.378 1.00 0.00 C ATOM 954 CZ TYR A 58 -9.178 10.271 4.500 1.00 0.00 C ATOM 955 OH TYR A 58 -9.405 10.803 5.746 1.00 0.00 O ATOM 0 H TYR A 58 -7.770 5.918 1.009 1.00 0.00 H new ATOM 0 HA TYR A 58 -10.243 7.501 0.632 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -7.347 8.345 0.586 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.619 9.320 -0.122 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -8.300 7.382 3.048 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -9.148 11.136 1.252 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -8.717 8.333 5.264 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -9.588 12.099 3.472 1.00 0.00 H new ATOM 0 HH TYR A 58 -9.651 11.748 5.659 1.00 0.00 H new ATOM 965 N PRO A 59 -8.100 6.972 -1.924 1.00 0.00 N ATOM 966 CA PRO A 59 -8.042 6.382 -3.266 1.00 0.00 C ATOM 967 C PRO A 59 -8.941 5.152 -3.484 1.00 0.00 C ATOM 968 O PRO A 59 -9.656 5.089 -4.483 1.00 0.00 O ATOM 969 CB PRO A 59 -6.573 6.007 -3.356 1.00 0.00 C ATOM 970 CG PRO A 59 -5.880 7.147 -2.704 1.00 0.00 C ATOM 971 CD PRO A 59 -6.819 7.654 -1.637 1.00 0.00 C ATOM 0 HA PRO A 59 -8.409 7.070 -4.028 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -6.367 5.067 -2.844 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -6.254 5.883 -4.391 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -4.932 6.830 -2.270 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -5.653 7.930 -3.427 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -6.454 7.412 -0.639 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -6.926 8.738 -1.683 1.00 0.00 H new