USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 489 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 10 GLN : amide:sc= -0.276 K(o=0.76,f=0.11) USER MOD Set 1.2: A 18 THR OG1 : rot 180:sc= 1.04 USER MOD Single : A 0 MET CE :methyl 170:sc= -1.79 (180deg=-2.36!) USER MOD Single : A 0 MET N :NH3+ -124:sc= 0.0101 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 168:sc= -1.3! (180deg=-2.09!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= -1.02 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -0.0718 X(o=-0.072,f=0) USER MOD Single : A 21 LYS NZ :NH3+ -97:sc= 1.21 (180deg=-0.816) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 HIS : no HD1:sc= -0.149 X(o=-0.15,f=-0.013) USER MOD Single : A 29 LYS NZ :NH3+ -173:sc= -2.51! (180deg=-2.65!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= -1.5 K(o=-1.5,f=-3.9!) USER MOD Single : A 40 HIS :FLIP no HD1:sc= -1.68 F(o=-2.4,f=-1.7) USER MOD Single : A 41 HIS : no HD1:sc= 0 X(o=0,f=-0.00077) USER MOD Single : A 50 ASN : amide:sc= -0.05 X(o=-0.05,f=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 6.225 -9.421 -9.560 1.00 0.00 N ATOM 2 CA MET A 0 5.554 -8.219 -8.998 1.00 0.00 C ATOM 3 C MET A 0 4.364 -8.609 -8.127 1.00 0.00 C ATOM 4 O MET A 0 3.769 -9.671 -8.311 1.00 0.00 O ATOM 5 CB MET A 0 5.092 -7.332 -10.155 1.00 0.00 C ATOM 6 CG MET A 0 4.999 -5.859 -9.793 1.00 0.00 C ATOM 7 SD MET A 0 6.603 -5.142 -9.387 1.00 0.00 S ATOM 8 CE MET A 0 6.125 -3.893 -8.197 1.00 0.00 C ATOM 0 H1 MET A 0 7.231 -9.412 -9.296 1.00 0.00 H new ATOM 0 H2 MET A 0 5.775 -10.279 -9.181 1.00 0.00 H new ATOM 0 H3 MET A 0 6.139 -9.414 -10.596 1.00 0.00 H new ATOM 0 HA MET A 0 6.260 -7.678 -8.368 1.00 0.00 H new ATOM 0 HB2 MET A 0 5.783 -7.449 -10.990 1.00 0.00 H new ATOM 0 HB3 MET A 0 4.116 -7.676 -10.498 1.00 0.00 H new ATOM 0 HG2 MET A 0 4.561 -5.311 -10.627 1.00 0.00 H new ATOM 0 HG3 MET A 0 4.326 -5.739 -8.944 1.00 0.00 H new ATOM 0 HE1 MET A 0 7.016 -3.484 -7.721 1.00 0.00 H new ATOM 0 HE2 MET A 0 5.586 -3.094 -8.705 1.00 0.00 H new ATOM 0 HE3 MET A 0 5.481 -4.340 -7.439 1.00 0.00 H new ATOM 20 N LYS A 1 4.023 -7.744 -7.178 1.00 0.00 N ATOM 21 CA LYS A 1 2.904 -7.998 -6.278 1.00 0.00 C ATOM 22 C LYS A 1 1.901 -6.849 -6.318 1.00 0.00 C ATOM 23 O LYS A 1 2.254 -5.715 -6.642 1.00 0.00 O ATOM 24 CB LYS A 1 3.409 -8.200 -4.848 1.00 0.00 C ATOM 25 CG LYS A 1 3.738 -9.647 -4.520 1.00 0.00 C ATOM 26 CD LYS A 1 4.847 -9.744 -3.485 1.00 0.00 C ATOM 27 CE LYS A 1 4.395 -9.218 -2.133 1.00 0.00 C ATOM 28 NZ LYS A 1 4.823 -7.809 -1.914 1.00 0.00 N ATOM 0 H LYS A 1 4.505 -6.861 -7.012 1.00 0.00 H new ATOM 0 HA LYS A 1 2.401 -8.906 -6.611 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.299 -7.590 -4.696 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.653 -7.840 -4.150 1.00 0.00 H new ATOM 0 HG2 LYS A 1 2.845 -10.149 -4.147 1.00 0.00 H new ATOM 0 HG3 LYS A 1 4.040 -10.168 -5.429 1.00 0.00 H new ATOM 0 HD2 LYS A 1 5.163 -10.782 -3.385 1.00 0.00 H new ATOM 0 HD3 LYS A 1 5.714 -9.178 -3.825 1.00 0.00 H new ATOM 0 HE2 LYS A 1 3.309 -9.283 -2.063 1.00 0.00 H new ATOM 0 HE3 LYS A 1 4.803 -9.848 -1.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 4.331 -7.422 -1.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 5.850 -7.779 -1.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 4.588 -7.240 -2.752 1.00 0.00 H new ATOM 42 N ALA A 2 0.650 -7.150 -5.988 1.00 0.00 N ATOM 43 CA ALA A 2 -0.404 -6.144 -5.986 1.00 0.00 C ATOM 44 C ALA A 2 -1.410 -6.406 -4.871 1.00 0.00 C ATOM 45 O ALA A 2 -1.635 -7.552 -4.481 1.00 0.00 O ATOM 46 CB ALA A 2 -1.105 -6.113 -7.335 1.00 0.00 C ATOM 0 H ALA A 2 0.341 -8.084 -5.718 1.00 0.00 H new ATOM 0 HA ALA A 2 0.055 -5.172 -5.805 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -1.890 -5.357 -7.320 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -0.383 -5.871 -8.115 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.545 -7.089 -7.539 1.00 0.00 H new ATOM 52 N ALA A 3 -2.013 -5.337 -4.360 1.00 0.00 N ATOM 53 CA ALA A 3 -2.995 -5.455 -3.289 1.00 0.00 C ATOM 54 C ALA A 3 -4.033 -4.340 -3.369 1.00 0.00 C ATOM 55 O ALA A 3 -3.723 -3.217 -3.767 1.00 0.00 O ATOM 56 CB ALA A 3 -2.301 -5.437 -1.935 1.00 0.00 C ATOM 0 H ALA A 3 -1.839 -4.381 -4.670 1.00 0.00 H new ATOM 0 HA ALA A 3 -3.514 -6.406 -3.408 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -3.045 -5.526 -1.144 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.603 -6.272 -1.873 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.757 -4.500 -1.818 1.00 0.00 H new ATOM 62 N ARG A 4 -5.265 -4.659 -2.987 1.00 0.00 N ATOM 63 CA ARG A 4 -6.351 -3.685 -3.013 1.00 0.00 C ATOM 64 C ARG A 4 -6.626 -3.142 -1.615 1.00 0.00 C ATOM 65 O ARG A 4 -6.805 -3.905 -0.666 1.00 0.00 O ATOM 66 CB ARG A 4 -7.620 -4.322 -3.584 1.00 0.00 C ATOM 67 CG ARG A 4 -8.716 -3.316 -3.901 1.00 0.00 C ATOM 68 CD ARG A 4 -10.015 -3.654 -3.185 1.00 0.00 C ATOM 69 NE ARG A 4 -11.173 -3.543 -4.069 1.00 0.00 N ATOM 70 CZ ARG A 4 -12.357 -4.095 -3.813 1.00 0.00 C ATOM 71 NH1 ARG A 4 -12.545 -4.796 -2.701 1.00 0.00 N ATOM 72 NH2 ARG A 4 -13.357 -3.944 -4.671 1.00 0.00 N ATOM 0 H ARG A 4 -5.537 -5.585 -2.656 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.049 -2.856 -3.653 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.365 -4.868 -4.492 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.003 -5.052 -2.871 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.389 -2.318 -3.610 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.889 -3.293 -4.977 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.957 -4.668 -2.789 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.144 -2.986 -2.333 1.00 0.00 H new ATOM 0 HE ARG A 4 -11.068 -3.011 -4.933 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -11.780 -4.914 -2.037 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -13.455 -5.216 -2.511 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -13.218 -3.405 -5.526 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -14.265 -4.367 -4.476 1.00 0.00 H new ATOM 86 N LEU A 5 -6.659 -1.819 -1.494 1.00 0.00 N ATOM 87 CA LEU A 5 -6.913 -1.178 -0.209 1.00 0.00 C ATOM 88 C LEU A 5 -8.346 -1.422 0.249 1.00 0.00 C ATOM 89 O LEU A 5 -9.276 -1.416 -0.557 1.00 0.00 O ATOM 90 CB LEU A 5 -6.643 0.324 -0.297 1.00 0.00 C ATOM 91 CG LEU A 5 -6.092 0.957 0.984 1.00 0.00 C ATOM 92 CD1 LEU A 5 -4.575 0.837 1.031 1.00 0.00 C ATOM 93 CD2 LEU A 5 -6.523 2.414 1.087 1.00 0.00 C ATOM 0 H LEU A 5 -6.513 -1.171 -2.268 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.236 -1.618 0.524 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.936 0.504 -1.107 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -7.571 0.830 -0.565 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.502 0.419 1.839 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.202 1.292 1.948 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.292 -0.215 1.008 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.143 1.348 0.171 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.123 2.848 2.003 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.144 2.967 0.228 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -7.611 2.471 1.104 1.00 0.00 H new ATOM 105 N LYS A 6 -8.516 -1.636 1.549 1.00 0.00 N ATOM 106 CA LYS A 6 -9.835 -1.882 2.119 1.00 0.00 C ATOM 107 C LYS A 6 -10.131 -0.918 3.269 1.00 0.00 C ATOM 108 O LYS A 6 -11.156 -1.038 3.940 1.00 0.00 O ATOM 109 CB LYS A 6 -9.937 -3.330 2.607 1.00 0.00 C ATOM 110 CG LYS A 6 -10.965 -4.156 1.850 1.00 0.00 C ATOM 111 CD LYS A 6 -12.213 -4.397 2.686 1.00 0.00 C ATOM 112 CE LYS A 6 -13.294 -5.107 1.886 1.00 0.00 C ATOM 113 NZ LYS A 6 -13.796 -6.321 2.586 1.00 0.00 N ATOM 0 H LYS A 6 -7.755 -1.644 2.229 1.00 0.00 H new ATOM 0 HA LYS A 6 -10.576 -1.714 1.338 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.961 -3.806 2.514 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -10.192 -3.330 3.667 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -11.237 -3.643 0.928 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.526 -5.112 1.565 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -11.956 -4.994 3.561 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -12.596 -3.444 3.051 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -14.123 -4.422 1.708 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.898 -5.388 0.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -14.531 -6.776 2.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -13.010 -6.986 2.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -14.198 -6.050 3.506 1.00 0.00 H new ATOM 127 N PHE A 7 -9.231 0.038 3.493 1.00 0.00 N ATOM 128 CA PHE A 7 -9.404 1.017 4.561 1.00 0.00 C ATOM 129 C PHE A 7 -8.632 2.296 4.255 1.00 0.00 C ATOM 130 O PHE A 7 -7.402 2.315 4.299 1.00 0.00 O ATOM 131 CB PHE A 7 -8.938 0.437 5.899 1.00 0.00 C ATOM 132 CG PHE A 7 -9.425 -0.961 6.156 1.00 0.00 C ATOM 133 CD1 PHE A 7 -8.722 -2.053 5.673 1.00 0.00 C ATOM 134 CD2 PHE A 7 -10.583 -1.182 6.883 1.00 0.00 C ATOM 135 CE1 PHE A 7 -9.166 -3.340 5.909 1.00 0.00 C ATOM 136 CE2 PHE A 7 -11.032 -2.468 7.122 1.00 0.00 C ATOM 137 CZ PHE A 7 -10.322 -3.548 6.635 1.00 0.00 C ATOM 0 H PHE A 7 -8.376 0.154 2.949 1.00 0.00 H new ATOM 0 HA PHE A 7 -10.465 1.258 4.628 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.848 0.443 5.927 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -9.282 1.085 6.705 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -7.817 -1.896 5.106 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -11.141 -0.341 7.267 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -8.609 -4.183 5.526 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -11.937 -2.628 7.689 1.00 0.00 H new ATOM 0 HZ PHE A 7 -10.670 -4.553 6.822 1.00 0.00 H new ATOM 147 N ASP A 8 -9.361 3.364 3.943 1.00 0.00 N ATOM 148 CA ASP A 8 -8.742 4.649 3.629 1.00 0.00 C ATOM 149 C ASP A 8 -7.818 5.104 4.755 1.00 0.00 C ATOM 150 O ASP A 8 -8.227 5.186 5.913 1.00 0.00 O ATOM 151 CB ASP A 8 -9.817 5.708 3.377 1.00 0.00 C ATOM 152 CG ASP A 8 -10.847 5.765 4.488 1.00 0.00 C ATOM 153 OD1 ASP A 8 -10.485 6.174 5.612 1.00 0.00 O ATOM 154 OD2 ASP A 8 -12.015 5.402 4.235 1.00 0.00 O ATOM 0 H ASP A 8 -10.380 3.365 3.901 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.145 4.522 2.726 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -9.344 6.684 3.274 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -10.318 5.495 2.432 1.00 0.00 H new ATOM 159 N PHE A 9 -6.570 5.399 4.404 1.00 0.00 N ATOM 160 CA PHE A 9 -5.586 5.848 5.383 1.00 0.00 C ATOM 161 C PHE A 9 -5.006 7.201 4.986 1.00 0.00 C ATOM 162 O PHE A 9 -4.552 7.385 3.857 1.00 0.00 O ATOM 163 CB PHE A 9 -4.463 4.817 5.516 1.00 0.00 C ATOM 164 CG PHE A 9 -3.513 5.105 6.644 1.00 0.00 C ATOM 165 CD1 PHE A 9 -3.767 4.627 7.920 1.00 0.00 C ATOM 166 CD2 PHE A 9 -2.366 5.853 6.428 1.00 0.00 C ATOM 167 CE1 PHE A 9 -2.895 4.890 8.959 1.00 0.00 C ATOM 168 CE2 PHE A 9 -1.491 6.118 7.463 1.00 0.00 C ATOM 169 CZ PHE A 9 -1.755 5.636 8.731 1.00 0.00 C ATOM 0 H PHE A 9 -6.216 5.335 3.449 1.00 0.00 H new ATOM 0 HA PHE A 9 -6.087 5.955 6.345 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.902 3.831 5.665 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.903 4.779 4.581 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.656 4.043 8.104 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.154 6.233 5.439 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.105 4.512 9.949 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.601 6.702 7.282 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.072 5.842 9.542 1.00 0.00 H new ATOM 179 N GLN A 10 -5.025 8.147 5.920 1.00 0.00 N ATOM 180 CA GLN A 10 -4.503 9.484 5.665 1.00 0.00 C ATOM 181 C GLN A 10 -3.013 9.560 5.987 1.00 0.00 C ATOM 182 O GLN A 10 -2.574 9.116 7.048 1.00 0.00 O ATOM 183 CB GLN A 10 -5.268 10.519 6.491 1.00 0.00 C ATOM 184 CG GLN A 10 -5.442 11.853 5.784 1.00 0.00 C ATOM 185 CD GLN A 10 -4.377 12.861 6.171 1.00 0.00 C ATOM 186 OE1 GLN A 10 -3.414 13.077 5.435 1.00 0.00 O ATOM 187 NE2 GLN A 10 -4.545 13.483 7.331 1.00 0.00 N ATOM 0 H GLN A 10 -5.396 8.012 6.860 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.638 9.702 4.606 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.251 10.118 6.740 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -4.742 10.682 7.432 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -5.413 11.695 4.706 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -6.425 12.260 6.020 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -5.359 13.273 7.909 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -3.861 14.171 7.644 1.00 0.00 H new ATOM 196 N ALA A 11 -2.242 10.125 5.063 1.00 0.00 N ATOM 197 CA ALA A 11 -0.803 10.261 5.248 1.00 0.00 C ATOM 198 C ALA A 11 -0.481 11.314 6.303 1.00 0.00 C ATOM 199 O ALA A 11 -0.995 12.431 6.256 1.00 0.00 O ATOM 200 CB ALA A 11 -0.133 10.612 3.928 1.00 0.00 C ATOM 0 H ALA A 11 -2.591 10.496 4.179 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.415 9.304 5.598 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.942 10.711 4.080 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.325 9.823 3.201 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.535 11.554 3.555 1.00 0.00 H new ATOM 206 N GLN A 12 0.375 10.950 7.252 1.00 0.00 N ATOM 207 CA GLN A 12 0.769 11.861 8.318 1.00 0.00 C ATOM 208 C GLN A 12 2.160 12.430 8.057 1.00 0.00 C ATOM 209 O GLN A 12 2.443 13.582 8.386 1.00 0.00 O ATOM 210 CB GLN A 12 0.745 11.145 9.672 1.00 0.00 C ATOM 211 CG GLN A 12 1.116 9.672 9.601 1.00 0.00 C ATOM 212 CD GLN A 12 1.154 9.014 10.967 1.00 0.00 C ATOM 213 OE1 GLN A 12 2.223 8.689 11.483 1.00 0.00 O ATOM 214 NE2 GLN A 12 -0.017 8.815 11.560 1.00 0.00 N ATOM 0 H GLN A 12 0.809 10.029 7.304 1.00 0.00 H new ATOM 0 HA GLN A 12 0.054 12.683 8.340 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.433 11.650 10.350 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.252 11.237 10.102 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.397 9.150 8.970 1.00 0.00 H new ATOM 0 HG3 GLN A 12 2.091 9.569 9.125 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -0.879 9.100 11.095 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -0.055 8.377 12.480 1.00 0.00 H new ATOM 223 N SER A 13 3.024 11.614 7.461 1.00 0.00 N ATOM 224 CA SER A 13 4.385 12.034 7.152 1.00 0.00 C ATOM 225 C SER A 13 4.460 12.639 5.751 1.00 0.00 C ATOM 226 O SER A 13 3.582 12.409 4.920 1.00 0.00 O ATOM 227 CB SER A 13 5.345 10.847 7.263 1.00 0.00 C ATOM 228 OG SER A 13 6.392 11.121 8.178 1.00 0.00 O ATOM 0 H SER A 13 2.805 10.658 7.183 1.00 0.00 H new ATOM 0 HA SER A 13 4.679 12.796 7.874 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.798 9.962 7.587 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.764 10.622 6.282 1.00 0.00 H new ATOM 0 HG SER A 13 6.990 10.347 8.232 1.00 0.00 H new ATOM 234 N PRO A 14 5.515 13.424 5.472 1.00 0.00 N ATOM 235 CA PRO A 14 5.699 14.062 4.163 1.00 0.00 C ATOM 236 C PRO A 14 5.935 13.045 3.051 1.00 0.00 C ATOM 237 O PRO A 14 5.657 13.313 1.882 1.00 0.00 O ATOM 238 CB PRO A 14 6.940 14.938 4.359 1.00 0.00 C ATOM 239 CG PRO A 14 7.667 14.320 5.503 1.00 0.00 C ATOM 240 CD PRO A 14 6.608 13.751 6.404 1.00 0.00 C ATOM 0 HA PRO A 14 4.814 14.620 3.857 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.558 14.955 3.461 1.00 0.00 H new ATOM 0 HB3 PRO A 14 6.665 15.970 4.576 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.347 13.541 5.159 1.00 0.00 H new ATOM 0 HG3 PRO A 14 8.270 15.060 6.028 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.963 12.868 6.935 1.00 0.00 H new ATOM 0 HD3 PRO A 14 6.292 14.471 7.159 1.00 0.00 H new ATOM 248 N LYS A 15 6.453 11.877 3.421 1.00 0.00 N ATOM 249 CA LYS A 15 6.728 10.821 2.454 1.00 0.00 C ATOM 250 C LYS A 15 5.532 9.885 2.310 1.00 0.00 C ATOM 251 O LYS A 15 5.320 9.291 1.253 1.00 0.00 O ATOM 252 CB LYS A 15 7.965 10.026 2.874 1.00 0.00 C ATOM 253 CG LYS A 15 7.789 9.275 4.184 1.00 0.00 C ATOM 254 CD LYS A 15 9.113 8.728 4.694 1.00 0.00 C ATOM 255 CE LYS A 15 8.950 7.338 5.286 1.00 0.00 C ATOM 256 NZ LYS A 15 8.301 7.376 6.625 1.00 0.00 N ATOM 0 H LYS A 15 6.690 11.639 4.384 1.00 0.00 H new ATOM 0 HA LYS A 15 6.916 11.290 1.488 1.00 0.00 H new ATOM 0 HB2 LYS A 15 8.214 9.314 2.087 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.811 10.707 2.966 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.357 9.941 4.931 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.085 8.455 4.043 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.833 8.694 3.876 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.519 9.401 5.449 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.354 6.724 4.611 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.927 6.863 5.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 8.209 6.408 6.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.882 7.941 7.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 7.358 7.806 6.542 1.00 0.00 H new ATOM 270 N GLU A 16 4.752 9.757 3.380 1.00 0.00 N ATOM 271 CA GLU A 16 3.577 8.892 3.371 1.00 0.00 C ATOM 272 C GLU A 16 2.608 9.300 2.265 1.00 0.00 C ATOM 273 O GLU A 16 2.666 10.420 1.758 1.00 0.00 O ATOM 274 CB GLU A 16 2.872 8.940 4.728 1.00 0.00 C ATOM 275 CG GLU A 16 3.348 7.871 5.698 1.00 0.00 C ATOM 276 CD GLU A 16 2.201 7.113 6.339 1.00 0.00 C ATOM 277 OE1 GLU A 16 1.402 7.745 7.062 1.00 0.00 O ATOM 278 OE2 GLU A 16 2.103 5.887 6.119 1.00 0.00 O ATOM 0 H GLU A 16 4.913 10.241 4.263 1.00 0.00 H new ATOM 0 HA GLU A 16 3.909 7.872 3.178 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.030 9.921 5.176 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.799 8.828 4.575 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.993 7.168 5.171 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.952 8.336 6.477 1.00 0.00 H new ATOM 285 N LEU A 17 1.718 8.384 1.896 1.00 0.00 N ATOM 286 CA LEU A 17 0.738 8.652 0.849 1.00 0.00 C ATOM 287 C LEU A 17 -0.666 8.257 1.297 1.00 0.00 C ATOM 288 O LEU A 17 -0.867 7.191 1.879 1.00 0.00 O ATOM 289 CB LEU A 17 1.106 7.895 -0.429 1.00 0.00 C ATOM 290 CG LEU A 17 0.234 8.221 -1.646 1.00 0.00 C ATOM 291 CD1 LEU A 17 1.032 8.990 -2.687 1.00 0.00 C ATOM 292 CD2 LEU A 17 -0.343 6.947 -2.247 1.00 0.00 C ATOM 0 H LEU A 17 1.655 7.452 2.305 1.00 0.00 H new ATOM 0 HA LEU A 17 0.747 9.723 0.648 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.145 8.112 -0.676 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.043 6.825 -0.231 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.593 8.850 -1.316 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.395 9.212 -3.543 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.394 9.922 -2.253 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.881 8.388 -3.013 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.959 7.199 -3.110 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.470 6.292 -2.560 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.953 6.437 -1.502 1.00 0.00 H new ATOM 304 N THR A 18 -1.636 9.123 1.018 1.00 0.00 N ATOM 305 CA THR A 18 -3.022 8.863 1.387 1.00 0.00 C ATOM 306 C THR A 18 -3.717 8.034 0.313 1.00 0.00 C ATOM 307 O THR A 18 -3.769 8.429 -0.852 1.00 0.00 O ATOM 308 CB THR A 18 -3.772 10.179 1.598 1.00 0.00 C ATOM 309 OG1 THR A 18 -3.131 10.969 2.584 1.00 0.00 O ATOM 310 CG2 THR A 18 -5.210 9.988 2.028 1.00 0.00 C ATOM 0 H THR A 18 -1.487 10.010 0.538 1.00 0.00 H new ATOM 0 HA THR A 18 -3.027 8.300 2.320 1.00 0.00 H new ATOM 0 HB THR A 18 -3.763 10.674 0.627 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.625 11.807 2.703 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.683 10.961 2.160 1.00 0.00 H new ATOM 0 HG22 THR A 18 -5.746 9.424 1.265 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.238 9.440 2.970 1.00 0.00 H new ATOM 318 N LEU A 19 -4.245 6.881 0.709 1.00 0.00 N ATOM 319 CA LEU A 19 -4.930 5.996 -0.223 1.00 0.00 C ATOM 320 C LEU A 19 -6.333 5.659 0.273 1.00 0.00 C ATOM 321 O LEU A 19 -6.574 5.573 1.477 1.00 0.00 O ATOM 322 CB LEU A 19 -4.122 4.713 -0.415 1.00 0.00 C ATOM 323 CG LEU A 19 -4.653 3.768 -1.492 1.00 0.00 C ATOM 324 CD1 LEU A 19 -4.759 4.488 -2.829 1.00 0.00 C ATOM 325 CD2 LEU A 19 -3.759 2.542 -1.611 1.00 0.00 C ATOM 0 H LEU A 19 -4.211 6.538 1.669 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.021 6.512 -1.179 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.095 4.982 -0.664 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.090 4.177 0.533 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.651 3.438 -1.202 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -5.139 3.800 -3.584 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.440 5.334 -2.734 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.774 4.847 -3.128 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.151 1.879 -2.382 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.749 2.853 -1.879 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.736 2.015 -0.657 1.00 0.00 H new ATOM 337 N GLN A 20 -7.256 5.469 -0.665 1.00 0.00 N ATOM 338 CA GLN A 20 -8.636 5.141 -0.326 1.00 0.00 C ATOM 339 C GLN A 20 -8.989 3.729 -0.786 1.00 0.00 C ATOM 340 O GLN A 20 -8.311 3.156 -1.639 1.00 0.00 O ATOM 341 CB GLN A 20 -9.593 6.150 -0.962 1.00 0.00 C ATOM 342 CG GLN A 20 -10.977 6.155 -0.333 1.00 0.00 C ATOM 343 CD GLN A 20 -11.466 7.552 -0.007 1.00 0.00 C ATOM 344 OE1 GLN A 20 -11.603 8.397 -0.891 1.00 0.00 O ATOM 345 NE2 GLN A 20 -11.731 7.802 1.270 1.00 0.00 N ATOM 0 H GLN A 20 -7.073 5.537 -1.666 1.00 0.00 H new ATOM 0 HA GLN A 20 -8.738 5.187 0.758 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.162 7.148 -0.881 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.687 5.929 -2.025 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -11.682 5.677 -1.013 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -10.959 5.559 0.579 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -11.603 7.071 1.970 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -12.062 8.725 1.551 1.00 0.00 H new ATOM 354 N LYS A 21 -10.053 3.174 -0.215 1.00 0.00 N ATOM 355 CA LYS A 21 -10.497 1.828 -0.564 1.00 0.00 C ATOM 356 C LYS A 21 -10.773 1.714 -2.061 1.00 0.00 C ATOM 357 O LYS A 21 -11.178 2.683 -2.703 1.00 0.00 O ATOM 358 CB LYS A 21 -11.756 1.463 0.225 1.00 0.00 C ATOM 359 CG LYS A 21 -11.561 1.494 1.734 1.00 0.00 C ATOM 360 CD LYS A 21 -12.438 2.549 2.392 1.00 0.00 C ATOM 361 CE LYS A 21 -13.046 2.041 3.690 1.00 0.00 C ATOM 362 NZ LYS A 21 -12.902 3.028 4.796 1.00 0.00 N ATOM 0 H LYS A 21 -10.625 3.636 0.492 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.698 1.133 -0.306 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.556 2.153 -0.044 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -12.083 0.466 -0.070 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -11.794 0.515 2.151 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -10.515 1.697 1.962 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.846 3.442 2.592 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -13.234 2.841 1.707 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -14.102 1.822 3.534 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.565 1.105 3.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -12.071 2.785 5.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -12.780 3.981 4.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -13.754 3.008 5.392 1.00 0.00 H new ATOM 376 N GLY A 22 -10.553 0.523 -2.608 1.00 0.00 N ATOM 377 CA GLY A 22 -10.786 0.302 -4.024 1.00 0.00 C ATOM 378 C GLY A 22 -9.561 0.587 -4.875 1.00 0.00 C ATOM 379 O GLY A 22 -9.571 0.347 -6.082 1.00 0.00 O ATOM 0 H GLY A 22 -10.218 -0.293 -2.096 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.098 -0.731 -4.179 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.608 0.936 -4.355 1.00 0.00 H new ATOM 383 N ASP A 23 -8.504 1.102 -4.251 1.00 0.00 N ATOM 384 CA ASP A 23 -7.274 1.418 -4.968 1.00 0.00 C ATOM 385 C ASP A 23 -6.270 0.274 -4.864 1.00 0.00 C ATOM 386 O ASP A 23 -6.056 -0.281 -3.786 1.00 0.00 O ATOM 387 CB ASP A 23 -6.657 2.705 -4.419 1.00 0.00 C ATOM 388 CG ASP A 23 -6.080 3.583 -5.513 1.00 0.00 C ATOM 389 OD1 ASP A 23 -5.728 3.043 -6.583 1.00 0.00 O ATOM 390 OD2 ASP A 23 -5.981 4.809 -5.300 1.00 0.00 O ATOM 0 H ASP A 23 -8.476 1.308 -3.253 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.524 1.561 -6.019 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -7.416 3.264 -3.871 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.871 2.453 -3.707 1.00 0.00 H new ATOM 395 N ILE A 24 -5.655 -0.071 -5.991 1.00 0.00 N ATOM 396 CA ILE A 24 -4.671 -1.147 -6.027 1.00 0.00 C ATOM 397 C ILE A 24 -3.286 -0.611 -6.376 1.00 0.00 C ATOM 398 O ILE A 24 -3.134 0.183 -7.305 1.00 0.00 O ATOM 399 CB ILE A 24 -5.062 -2.237 -7.044 1.00 0.00 C ATOM 400 CG1 ILE A 24 -5.127 -1.654 -8.459 1.00 0.00 C ATOM 401 CG2 ILE A 24 -6.394 -2.864 -6.661 1.00 0.00 C ATOM 402 CD1 ILE A 24 -3.888 -1.929 -9.283 1.00 0.00 C ATOM 0 H ILE A 24 -5.821 0.379 -6.891 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.647 -1.588 -5.030 1.00 0.00 H new ATOM 0 HB ILE A 24 -4.298 -3.014 -7.030 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -5.995 -2.066 -8.974 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -5.278 -0.577 -8.393 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -6.657 -3.632 -7.388 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -6.313 -3.314 -5.671 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -7.167 -2.096 -6.648 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.004 -1.487 -10.273 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.019 -1.493 -8.790 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.747 -3.005 -9.380 1.00 0.00 H new ATOM 414 N VAL A 25 -2.278 -1.048 -5.627 1.00 0.00 N ATOM 415 CA VAL A 25 -0.907 -0.608 -5.860 1.00 0.00 C ATOM 416 C VAL A 25 0.054 -1.792 -5.908 1.00 0.00 C ATOM 417 O VAL A 25 -0.298 -2.907 -5.524 1.00 0.00 O ATOM 418 CB VAL A 25 -0.440 0.375 -4.769 1.00 0.00 C ATOM 419 CG1 VAL A 25 -1.298 1.631 -4.780 1.00 0.00 C ATOM 420 CG2 VAL A 25 -0.471 -0.288 -3.400 1.00 0.00 C ATOM 0 H VAL A 25 -2.385 -1.706 -4.855 1.00 0.00 H new ATOM 0 HA VAL A 25 -0.899 -0.101 -6.825 1.00 0.00 H new ATOM 0 HB VAL A 25 0.589 0.663 -4.983 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.954 2.314 -4.003 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -1.218 2.118 -5.752 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -2.338 1.363 -4.593 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.138 0.423 -2.644 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.488 -0.608 -3.174 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.191 -1.154 -3.400 1.00 0.00 H new ATOM 430 N TYR A 26 1.272 -1.538 -6.378 1.00 0.00 N ATOM 431 CA TYR A 26 2.289 -2.579 -6.473 1.00 0.00 C ATOM 432 C TYR A 26 3.312 -2.440 -5.350 1.00 0.00 C ATOM 433 O TYR A 26 4.093 -1.490 -5.323 1.00 0.00 O ATOM 434 CB TYR A 26 2.992 -2.512 -7.830 1.00 0.00 C ATOM 435 CG TYR A 26 2.053 -2.647 -9.006 1.00 0.00 C ATOM 436 CD1 TYR A 26 1.184 -3.726 -9.105 1.00 0.00 C ATOM 437 CD2 TYR A 26 2.035 -1.695 -10.018 1.00 0.00 C ATOM 438 CE1 TYR A 26 0.323 -3.853 -10.179 1.00 0.00 C ATOM 439 CE2 TYR A 26 1.177 -1.815 -11.095 1.00 0.00 C ATOM 440 CZ TYR A 26 0.324 -2.895 -11.171 1.00 0.00 C ATOM 441 OH TYR A 26 -0.532 -3.018 -12.241 1.00 0.00 O ATOM 0 H TYR A 26 1.578 -0.620 -6.699 1.00 0.00 H new ATOM 0 HA TYR A 26 1.796 -3.546 -6.375 1.00 0.00 H new ATOM 0 HB2 TYR A 26 3.524 -1.564 -7.908 1.00 0.00 H new ATOM 0 HB3 TYR A 26 3.741 -3.303 -7.881 1.00 0.00 H new ATOM 0 HD1 TYR A 26 1.181 -4.478 -8.330 1.00 0.00 H new ATOM 0 HD2 TYR A 26 2.702 -0.848 -9.962 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -0.347 -4.698 -10.241 1.00 0.00 H new ATOM 0 HE2 TYR A 26 1.175 -1.066 -11.873 1.00 0.00 H new ATOM 0 HH TYR A 26 -0.406 -2.260 -12.849 1.00 0.00 H new ATOM 451 N ILE A 27 3.297 -3.391 -4.423 1.00 0.00 N ATOM 452 CA ILE A 27 4.220 -3.373 -3.294 1.00 0.00 C ATOM 453 C ILE A 27 5.583 -3.934 -3.685 1.00 0.00 C ATOM 454 O ILE A 27 5.673 -4.970 -4.345 1.00 0.00 O ATOM 455 CB ILE A 27 3.671 -4.180 -2.097 1.00 0.00 C ATOM 456 CG1 ILE A 27 2.146 -4.052 -2.006 1.00 0.00 C ATOM 457 CG2 ILE A 27 4.322 -3.715 -0.804 1.00 0.00 C ATOM 458 CD1 ILE A 27 1.649 -2.623 -2.063 1.00 0.00 C ATOM 0 H ILE A 27 2.656 -4.184 -4.431 1.00 0.00 H new ATOM 0 HA ILE A 27 4.329 -2.329 -2.999 1.00 0.00 H new ATOM 0 HB ILE A 27 3.914 -5.231 -2.252 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.694 -4.617 -2.821 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.807 -4.508 -1.076 1.00 0.00 H new ATOM 0 HG21 ILE A 27 3.926 -4.292 0.031 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.400 -3.861 -0.867 1.00 0.00 H new ATOM 0 HG23 ILE A 27 4.107 -2.658 -0.648 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.561 -2.613 -1.993 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.071 -2.058 -1.232 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.956 -2.168 -3.005 1.00 0.00 H new ATOM 470 N HIS A 28 6.643 -3.246 -3.271 1.00 0.00 N ATOM 471 CA HIS A 28 8.003 -3.679 -3.574 1.00 0.00 C ATOM 472 C HIS A 28 8.570 -4.514 -2.430 1.00 0.00 C ATOM 473 O HIS A 28 8.808 -5.712 -2.581 1.00 0.00 O ATOM 474 CB HIS A 28 8.902 -2.468 -3.833 1.00 0.00 C ATOM 475 CG HIS A 28 10.203 -2.817 -4.486 1.00 0.00 C ATOM 476 ND1 HIS A 28 10.550 -2.387 -5.750 1.00 0.00 N ATOM 477 CD2 HIS A 28 11.246 -3.558 -4.043 1.00 0.00 C ATOM 478 CE1 HIS A 28 11.749 -2.850 -6.057 1.00 0.00 C ATOM 479 NE2 HIS A 28 12.193 -3.562 -5.038 1.00 0.00 N ATOM 0 H HIS A 28 6.586 -2.386 -2.725 1.00 0.00 H new ATOM 0 HA HIS A 28 7.972 -4.295 -4.472 1.00 0.00 H new ATOM 0 HB2 HIS A 28 8.368 -1.757 -4.463 1.00 0.00 H new ATOM 0 HB3 HIS A 28 9.103 -1.966 -2.887 1.00 0.00 H new ATOM 0 HD2 HIS A 28 11.320 -4.053 -3.086 1.00 0.00 H new ATOM 0 HE1 HIS A 28 12.276 -2.676 -6.984 1.00 0.00 H new ATOM 0 HE2 HIS A 28 13.094 -4.038 -4.996 1.00 0.00 H new ATOM 488 N LYS A 29 8.777 -3.873 -1.285 1.00 0.00 N ATOM 489 CA LYS A 29 9.306 -4.555 -0.110 1.00 0.00 C ATOM 490 C LYS A 29 8.212 -4.741 0.935 1.00 0.00 C ATOM 491 O LYS A 29 7.292 -3.928 1.033 1.00 0.00 O ATOM 492 CB LYS A 29 10.473 -3.765 0.486 1.00 0.00 C ATOM 493 CG LYS A 29 10.118 -2.328 0.833 1.00 0.00 C ATOM 494 CD LYS A 29 10.705 -1.916 2.174 1.00 0.00 C ATOM 495 CE LYS A 29 9.771 -0.983 2.928 1.00 0.00 C ATOM 496 NZ LYS A 29 10.289 -0.657 4.286 1.00 0.00 N ATOM 0 H LYS A 29 8.586 -2.881 -1.146 1.00 0.00 H new ATOM 0 HA LYS A 29 9.668 -5.536 -0.416 1.00 0.00 H new ATOM 0 HB2 LYS A 29 10.823 -4.272 1.385 1.00 0.00 H new ATOM 0 HB3 LYS A 29 11.301 -3.765 -0.223 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.488 -1.662 0.053 1.00 0.00 H new ATOM 0 HG3 LYS A 29 9.034 -2.216 0.860 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.898 -2.804 2.776 1.00 0.00 H new ATOM 0 HD3 LYS A 29 11.664 -1.423 2.016 1.00 0.00 H new ATOM 0 HE2 LYS A 29 9.640 -0.063 2.359 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.788 -1.446 3.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.571 -0.117 4.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.502 -1.537 4.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.155 -0.088 4.200 1.00 0.00 H new ATOM 510 N GLU A 30 8.309 -5.816 1.710 1.00 0.00 N ATOM 511 CA GLU A 30 7.316 -6.102 2.738 1.00 0.00 C ATOM 512 C GLU A 30 7.916 -6.029 4.132 1.00 0.00 C ATOM 513 O GLU A 30 8.709 -6.882 4.530 1.00 0.00 O ATOM 514 CB GLU A 30 6.689 -7.478 2.513 1.00 0.00 C ATOM 515 CG GLU A 30 6.353 -7.764 1.059 1.00 0.00 C ATOM 516 CD GLU A 30 4.950 -8.313 0.881 1.00 0.00 C ATOM 517 OE1 GLU A 30 4.012 -7.504 0.724 1.00 0.00 O ATOM 518 OE2 GLU A 30 4.791 -9.551 0.900 1.00 0.00 O ATOM 0 H GLU A 30 9.062 -6.501 1.646 1.00 0.00 H new ATOM 0 HA GLU A 30 6.541 -5.339 2.662 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.374 -8.244 2.876 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.780 -7.555 3.109 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.457 -6.847 0.479 1.00 0.00 H new ATOM 0 HG3 GLU A 30 7.072 -8.478 0.658 1.00 0.00 H new ATOM 525 N VAL A 31 7.506 -5.011 4.875 1.00 0.00 N ATOM 526 CA VAL A 31 7.971 -4.822 6.239 1.00 0.00 C ATOM 527 C VAL A 31 6.861 -5.193 7.211 1.00 0.00 C ATOM 528 O VAL A 31 5.987 -4.383 7.522 1.00 0.00 O ATOM 529 CB VAL A 31 8.437 -3.375 6.516 1.00 0.00 C ATOM 530 CG1 VAL A 31 9.899 -3.360 6.938 1.00 0.00 C ATOM 531 CG2 VAL A 31 8.225 -2.480 5.301 1.00 0.00 C ATOM 0 H VAL A 31 6.849 -4.301 4.553 1.00 0.00 H new ATOM 0 HA VAL A 31 8.835 -5.472 6.378 1.00 0.00 H new ATOM 0 HB VAL A 31 7.831 -2.980 7.331 1.00 0.00 H new ATOM 0 HG11 VAL A 31 10.212 -2.334 7.129 1.00 0.00 H new ATOM 0 HG12 VAL A 31 10.022 -3.952 7.845 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.512 -3.784 6.142 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.563 -1.469 5.530 1.00 0.00 H new ATOM 0 HG22 VAL A 31 8.794 -2.871 4.458 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.166 -2.459 5.045 1.00 0.00 H new ATOM 541 N ASP A 32 6.895 -6.436 7.660 1.00 0.00 N ATOM 542 CA ASP A 32 5.885 -6.961 8.575 1.00 0.00 C ATOM 543 C ASP A 32 5.868 -6.223 9.913 1.00 0.00 C ATOM 544 O ASP A 32 4.942 -6.404 10.705 1.00 0.00 O ATOM 545 CB ASP A 32 6.119 -8.454 8.812 1.00 0.00 C ATOM 546 CG ASP A 32 5.495 -9.314 7.730 1.00 0.00 C ATOM 547 OD1 ASP A 32 5.760 -9.052 6.537 1.00 0.00 O ATOM 548 OD2 ASP A 32 4.743 -10.249 8.075 1.00 0.00 O ATOM 0 H ASP A 32 7.617 -7.110 7.405 1.00 0.00 H new ATOM 0 HA ASP A 32 4.914 -6.805 8.104 1.00 0.00 H new ATOM 0 HB2 ASP A 32 7.191 -8.649 8.855 1.00 0.00 H new ATOM 0 HB3 ASP A 32 5.705 -8.735 9.780 1.00 0.00 H new ATOM 553 N LYS A 33 6.877 -5.391 10.172 1.00 0.00 N ATOM 554 CA LYS A 33 6.932 -4.640 11.428 1.00 0.00 C ATOM 555 C LYS A 33 5.584 -3.980 11.715 1.00 0.00 C ATOM 556 O LYS A 33 5.011 -4.161 12.789 1.00 0.00 O ATOM 557 CB LYS A 33 8.041 -3.582 11.390 1.00 0.00 C ATOM 558 CG LYS A 33 8.284 -2.985 10.012 1.00 0.00 C ATOM 559 CD LYS A 33 8.458 -1.476 10.079 1.00 0.00 C ATOM 560 CE LYS A 33 9.297 -0.962 8.921 1.00 0.00 C ATOM 561 NZ LYS A 33 9.610 0.488 9.060 1.00 0.00 N ATOM 0 H LYS A 33 7.658 -5.221 9.539 1.00 0.00 H new ATOM 0 HA LYS A 33 7.159 -5.343 12.230 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.786 -2.779 12.082 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.968 -4.030 11.749 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.174 -3.435 9.571 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.447 -3.227 9.357 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.480 -0.995 10.063 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.932 -1.205 11.022 1.00 0.00 H new ATOM 0 HE2 LYS A 33 10.226 -1.530 8.866 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.765 -1.130 7.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 10.184 0.799 8.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 8.725 1.033 9.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 10.141 0.646 9.940 1.00 0.00 H new ATOM 575 N ASN A 34 5.075 -3.234 10.732 1.00 0.00 N ATOM 576 CA ASN A 34 3.775 -2.560 10.854 1.00 0.00 C ATOM 577 C ASN A 34 3.583 -1.465 9.797 1.00 0.00 C ATOM 578 O ASN A 34 2.788 -0.547 9.996 1.00 0.00 O ATOM 579 CB ASN A 34 3.603 -1.953 12.251 1.00 0.00 C ATOM 580 CG ASN A 34 2.693 -2.785 13.134 1.00 0.00 C ATOM 581 OD1 ASN A 34 2.258 -3.870 12.748 1.00 0.00 O ATOM 582 ND2 ASN A 34 2.400 -2.280 14.327 1.00 0.00 N ATOM 0 H ASN A 34 5.543 -3.080 9.839 1.00 0.00 H new ATOM 0 HA ASN A 34 3.015 -3.324 10.691 1.00 0.00 H new ATOM 0 HB2 ASN A 34 4.579 -1.859 12.726 1.00 0.00 H new ATOM 0 HB3 ASN A 34 3.195 -0.946 12.159 1.00 0.00 H new ATOM 0 HD21 ASN A 34 1.792 -2.795 14.964 1.00 0.00 H new ATOM 0 HD22 ASN A 34 2.783 -1.377 14.606 1.00 0.00 H new ATOM 589 N TRP A 35 4.294 -1.561 8.677 1.00 0.00 N ATOM 590 CA TRP A 35 4.166 -0.572 7.614 1.00 0.00 C ATOM 591 C TRP A 35 4.667 -1.126 6.284 1.00 0.00 C ATOM 592 O TRP A 35 5.850 -1.423 6.135 1.00 0.00 O ATOM 593 CB TRP A 35 4.940 0.697 7.979 1.00 0.00 C ATOM 594 CG TRP A 35 4.085 1.926 7.997 1.00 0.00 C ATOM 595 CD1 TRP A 35 3.331 2.415 6.969 1.00 0.00 C ATOM 596 CD2 TRP A 35 3.894 2.823 9.097 1.00 0.00 C ATOM 597 NE1 TRP A 35 2.683 3.561 7.363 1.00 0.00 N ATOM 598 CE2 TRP A 35 3.013 3.832 8.665 1.00 0.00 C ATOM 599 CE3 TRP A 35 4.383 2.871 10.406 1.00 0.00 C ATOM 600 CZ2 TRP A 35 2.611 4.876 9.495 1.00 0.00 C ATOM 601 CZ3 TRP A 35 3.983 3.907 11.229 1.00 0.00 C ATOM 602 CH2 TRP A 35 3.104 4.897 10.771 1.00 0.00 C ATOM 0 H TRP A 35 4.960 -2.309 8.484 1.00 0.00 H new ATOM 0 HA TRP A 35 3.109 -0.328 7.504 1.00 0.00 H new ATOM 0 HB2 TRP A 35 5.397 0.566 8.960 1.00 0.00 H new ATOM 0 HB3 TRP A 35 5.752 0.838 7.265 1.00 0.00 H new ATOM 0 HD1 TRP A 35 3.255 1.967 5.989 1.00 0.00 H new ATOM 0 HE1 TRP A 35 2.058 4.119 6.781 1.00 0.00 H new ATOM 0 HE3 TRP A 35 5.061 2.112 10.768 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 1.935 5.641 9.144 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 4.354 3.954 12.242 1.00 0.00 H new ATOM 0 HH2 TRP A 35 2.810 5.693 11.439 1.00 0.00 H new ATOM 613 N LEU A 36 3.762 -1.262 5.320 1.00 0.00 N ATOM 614 CA LEU A 36 4.108 -1.775 4.009 1.00 0.00 C ATOM 615 C LEU A 36 4.482 -0.643 3.057 1.00 0.00 C ATOM 616 O LEU A 36 3.866 0.421 3.076 1.00 0.00 O ATOM 617 CB LEU A 36 2.921 -2.540 3.453 1.00 0.00 C ATOM 618 CG LEU A 36 3.181 -3.255 2.140 1.00 0.00 C ATOM 619 CD1 LEU A 36 3.738 -4.642 2.411 1.00 0.00 C ATOM 620 CD2 LEU A 36 1.899 -3.323 1.329 1.00 0.00 C ATOM 0 H LEU A 36 2.777 -1.020 5.429 1.00 0.00 H new ATOM 0 HA LEU A 36 4.971 -2.434 4.105 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.601 -3.274 4.193 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.092 -1.846 3.314 1.00 0.00 H new ATOM 0 HG LEU A 36 3.919 -2.701 1.560 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.923 -5.151 1.465 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.672 -4.557 2.966 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.019 -5.215 2.997 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.091 -3.837 0.387 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.141 -3.868 1.892 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.544 -2.313 1.125 1.00 0.00 H new ATOM 632 N GLU A 37 5.487 -0.881 2.218 1.00 0.00 N ATOM 633 CA GLU A 37 5.931 0.124 1.256 1.00 0.00 C ATOM 634 C GLU A 37 5.501 -0.248 -0.160 1.00 0.00 C ATOM 635 O GLU A 37 5.707 -1.376 -0.607 1.00 0.00 O ATOM 636 CB GLU A 37 7.453 0.282 1.316 1.00 0.00 C ATOM 637 CG GLU A 37 8.012 1.233 0.268 1.00 0.00 C ATOM 638 CD GLU A 37 9.526 1.307 0.296 1.00 0.00 C ATOM 639 OE1 GLU A 37 10.072 1.970 1.204 1.00 0.00 O ATOM 640 OE2 GLU A 37 10.167 0.704 -0.591 1.00 0.00 O ATOM 0 H GLU A 37 6.008 -1.758 2.185 1.00 0.00 H new ATOM 0 HA GLU A 37 5.464 1.073 1.519 1.00 0.00 H new ATOM 0 HB2 GLU A 37 7.733 0.642 2.306 1.00 0.00 H new ATOM 0 HB3 GLU A 37 7.916 -0.697 1.189 1.00 0.00 H new ATOM 0 HG2 GLU A 37 7.686 0.910 -0.721 1.00 0.00 H new ATOM 0 HG3 GLU A 37 7.600 2.229 0.430 1.00 0.00 H new ATOM 647 N GLY A 38 4.905 0.710 -0.862 1.00 0.00 N ATOM 648 CA GLY A 38 4.457 0.466 -2.221 1.00 0.00 C ATOM 649 C GLY A 38 4.432 1.728 -3.061 1.00 0.00 C ATOM 650 O GLY A 38 4.806 2.802 -2.591 1.00 0.00 O ATOM 0 H GLY A 38 4.724 1.652 -0.514 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.114 -0.266 -2.691 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.459 0.029 -2.198 1.00 0.00 H new ATOM 654 N GLU A 39 3.992 1.596 -4.308 1.00 0.00 N ATOM 655 CA GLU A 39 3.919 2.735 -5.218 1.00 0.00 C ATOM 656 C GLU A 39 2.769 2.566 -6.206 1.00 0.00 C ATOM 657 O GLU A 39 2.243 1.466 -6.379 1.00 0.00 O ATOM 658 CB GLU A 39 5.240 2.902 -5.975 1.00 0.00 C ATOM 659 CG GLU A 39 5.923 1.588 -6.317 1.00 0.00 C ATOM 660 CD GLU A 39 7.175 1.782 -7.151 1.00 0.00 C ATOM 661 OE1 GLU A 39 8.114 2.448 -6.666 1.00 0.00 O ATOM 662 OE2 GLU A 39 7.216 1.268 -8.288 1.00 0.00 O ATOM 0 H GLU A 39 3.681 0.713 -4.712 1.00 0.00 H new ATOM 0 HA GLU A 39 3.737 3.631 -4.624 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.052 3.454 -6.896 1.00 0.00 H new ATOM 0 HB3 GLU A 39 5.918 3.507 -5.374 1.00 0.00 H new ATOM 0 HG2 GLU A 39 6.182 1.067 -5.395 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.225 0.950 -6.859 1.00 0.00 H new ATOM 669 N HIS A 40 2.382 3.662 -6.852 1.00 0.00 N ATOM 670 CA HIS A 40 1.292 3.631 -7.821 1.00 0.00 C ATOM 671 C HIS A 40 1.484 4.693 -8.900 1.00 0.00 C ATOM 672 O HIS A 40 1.771 5.852 -8.601 1.00 0.00 O ATOM 673 CB HIS A 40 -0.049 3.840 -7.116 1.00 0.00 C ATOM 674 CG HIS A 40 -1.227 3.391 -7.925 1.00 0.00 C ATOM 675 ND1 HIS A 40 -2.397 4.011 -8.208 1.00 0.00 N flip ATOM 676 CD2 HIS A 40 -1.285 2.164 -8.553 1.00 0.00 C flip ATOM 677 CE1 HIS A 40 -3.131 3.156 -8.992 1.00 0.00 C flip ATOM 678 NE2 HIS A 40 -2.439 2.050 -9.186 1.00 0.00 N flip ATOM 0 H HIS A 40 2.806 4.581 -6.722 1.00 0.00 H new ATOM 0 HA HIS A 40 1.296 2.652 -8.300 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -0.041 3.299 -6.170 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -0.164 4.897 -6.878 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -0.508 1.414 -8.531 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -4.116 3.357 -9.386 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -2.743 1.244 -9.732 1.00 0.00 H new ATOM 687 N HIS A 41 1.317 4.287 -10.155 1.00 0.00 N ATOM 688 CA HIS A 41 1.464 5.197 -11.288 1.00 0.00 C ATOM 689 C HIS A 41 2.807 5.922 -11.247 1.00 0.00 C ATOM 690 O HIS A 41 2.897 7.101 -11.592 1.00 0.00 O ATOM 691 CB HIS A 41 0.323 6.215 -11.298 1.00 0.00 C ATOM 692 CG HIS A 41 -0.111 6.613 -12.675 1.00 0.00 C ATOM 693 ND1 HIS A 41 -1.429 6.613 -13.079 1.00 0.00 N ATOM 694 CD2 HIS A 41 0.608 7.028 -13.745 1.00 0.00 C ATOM 695 CE1 HIS A 41 -1.503 7.009 -14.337 1.00 0.00 C ATOM 696 NE2 HIS A 41 -0.281 7.267 -14.764 1.00 0.00 N ATOM 0 H HIS A 41 1.079 3.330 -10.415 1.00 0.00 H new ATOM 0 HA HIS A 41 1.426 4.603 -12.201 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -0.530 5.798 -10.763 1.00 0.00 H new ATOM 0 HB3 HIS A 41 0.636 7.105 -10.753 1.00 0.00 H new ATOM 0 HD2 HIS A 41 1.680 7.148 -13.789 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -2.409 7.105 -14.917 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -0.037 7.591 -15.700 1.00 0.00 H new ATOM 705 N GLY A 42 3.849 5.211 -10.830 1.00 0.00 N ATOM 706 CA GLY A 42 5.172 5.805 -10.759 1.00 0.00 C ATOM 707 C GLY A 42 5.406 6.590 -9.479 1.00 0.00 C ATOM 708 O GLY A 42 6.532 6.997 -9.195 1.00 0.00 O ATOM 0 H GLY A 42 3.802 4.234 -10.540 1.00 0.00 H new ATOM 0 HA2 GLY A 42 5.922 5.018 -10.837 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.313 6.466 -11.614 1.00 0.00 H new ATOM 712 N ARG A 43 4.346 6.807 -8.705 1.00 0.00 N ATOM 713 CA ARG A 43 4.456 7.550 -7.455 1.00 0.00 C ATOM 714 C ARG A 43 4.729 6.609 -6.287 1.00 0.00 C ATOM 715 O ARG A 43 4.305 5.454 -6.297 1.00 0.00 O ATOM 716 CB ARG A 43 3.175 8.344 -7.194 1.00 0.00 C ATOM 717 CG ARG A 43 3.421 9.698 -6.548 1.00 0.00 C ATOM 718 CD ARG A 43 3.625 9.573 -5.046 1.00 0.00 C ATOM 719 NE ARG A 43 4.870 10.201 -4.611 1.00 0.00 N ATOM 720 CZ ARG A 43 5.126 10.546 -3.351 1.00 0.00 C ATOM 721 NH1 ARG A 43 4.227 10.329 -2.400 1.00 0.00 N ATOM 722 NH2 ARG A 43 6.285 11.112 -3.042 1.00 0.00 N ATOM 0 H ARG A 43 3.404 6.480 -8.921 1.00 0.00 H new ATOM 0 HA ARG A 43 5.293 8.243 -7.546 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.649 8.491 -8.138 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.518 7.758 -6.551 1.00 0.00 H new ATOM 0 HG2 ARG A 43 4.299 10.162 -6.998 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.575 10.356 -6.747 1.00 0.00 H new ATOM 0 HD2 ARG A 43 2.785 10.034 -4.526 1.00 0.00 H new ATOM 0 HD3 ARG A 43 3.633 8.519 -4.767 1.00 0.00 H new ATOM 0 HE ARG A 43 5.585 10.386 -5.314 1.00 0.00 H new ATOM 0 HH11 ARG A 43 3.333 9.895 -2.632 1.00 0.00 H new ATOM 0 HH12 ARG A 43 4.429 10.596 -1.436 1.00 0.00 H new ATOM 0 HH21 ARG A 43 6.979 11.283 -3.770 1.00 0.00 H new ATOM 0 HH22 ARG A 43 6.482 11.377 -2.077 1.00 0.00 H new ATOM 736 N LEU A 44 5.438 7.110 -5.282 1.00 0.00 N ATOM 737 CA LEU A 44 5.764 6.311 -4.107 1.00 0.00 C ATOM 738 C LEU A 44 4.789 6.596 -2.971 1.00 0.00 C ATOM 739 O LEU A 44 4.567 7.750 -2.604 1.00 0.00 O ATOM 740 CB LEU A 44 7.196 6.596 -3.650 1.00 0.00 C ATOM 741 CG LEU A 44 7.634 5.849 -2.389 1.00 0.00 C ATOM 742 CD1 LEU A 44 8.213 4.490 -2.749 1.00 0.00 C ATOM 743 CD2 LEU A 44 8.647 6.673 -1.608 1.00 0.00 C ATOM 0 H LEU A 44 5.798 8.064 -5.257 1.00 0.00 H new ATOM 0 HA LEU A 44 5.681 5.259 -4.379 1.00 0.00 H new ATOM 0 HB2 LEU A 44 7.878 6.340 -4.461 1.00 0.00 H new ATOM 0 HB3 LEU A 44 7.299 7.667 -3.474 1.00 0.00 H new ATOM 0 HG LEU A 44 6.759 5.692 -1.758 1.00 0.00 H new ATOM 0 HD11 LEU A 44 8.519 3.973 -1.840 1.00 0.00 H new ATOM 0 HD12 LEU A 44 7.458 3.898 -3.266 1.00 0.00 H new ATOM 0 HD13 LEU A 44 9.078 4.624 -3.399 1.00 0.00 H new ATOM 0 HD21 LEU A 44 8.948 6.127 -0.714 1.00 0.00 H new ATOM 0 HD22 LEU A 44 9.522 6.860 -2.231 1.00 0.00 H new ATOM 0 HD23 LEU A 44 8.198 7.623 -1.319 1.00 0.00 H new ATOM 755 N GLY A 45 4.210 5.536 -2.418 1.00 0.00 N ATOM 756 CA GLY A 45 3.266 5.691 -1.328 1.00 0.00 C ATOM 757 C GLY A 45 3.293 4.518 -0.372 1.00 0.00 C ATOM 758 O GLY A 45 3.174 3.366 -0.789 1.00 0.00 O ATOM 0 H GLY A 45 4.378 4.572 -2.706 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.492 6.607 -0.782 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.261 5.802 -1.734 1.00 0.00 H new ATOM 762 N ILE A 46 3.462 4.809 0.911 1.00 0.00 N ATOM 763 CA ILE A 46 3.520 3.770 1.927 1.00 0.00 C ATOM 764 C ILE A 46 2.330 3.846 2.878 1.00 0.00 C ATOM 765 O ILE A 46 1.811 4.926 3.162 1.00 0.00 O ATOM 766 CB ILE A 46 4.836 3.879 2.718 1.00 0.00 C ATOM 767 CG1 ILE A 46 6.009 3.857 1.740 1.00 0.00 C ATOM 768 CG2 ILE A 46 4.963 2.761 3.747 1.00 0.00 C ATOM 769 CD1 ILE A 46 7.354 3.707 2.404 1.00 0.00 C ATOM 0 H ILE A 46 3.561 5.758 1.272 1.00 0.00 H new ATOM 0 HA ILE A 46 3.480 2.806 1.420 1.00 0.00 H new ATOM 0 HB ILE A 46 4.840 4.820 3.269 1.00 0.00 H new ATOM 0 HG12 ILE A 46 5.868 3.036 1.037 1.00 0.00 H new ATOM 0 HG13 ILE A 46 6.002 4.779 1.159 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.904 2.869 4.287 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.132 2.818 4.450 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.944 1.796 3.240 1.00 0.00 H new ATOM 0 HD11 ILE A 46 8.136 3.700 1.645 1.00 0.00 H new ATOM 0 HD12 ILE A 46 7.518 4.541 3.086 1.00 0.00 H new ATOM 0 HD13 ILE A 46 7.382 2.771 2.962 1.00 0.00 H new ATOM 781 N PHE A 47 1.910 2.683 3.364 1.00 0.00 N ATOM 782 CA PHE A 47 0.786 2.587 4.286 1.00 0.00 C ATOM 783 C PHE A 47 0.844 1.268 5.053 1.00 0.00 C ATOM 784 O PHE A 47 1.494 0.318 4.614 1.00 0.00 O ATOM 785 CB PHE A 47 -0.538 2.694 3.524 1.00 0.00 C ATOM 786 CG PHE A 47 -0.583 1.855 2.278 1.00 0.00 C ATOM 787 CD1 PHE A 47 -0.545 0.472 2.357 1.00 0.00 C ATOM 788 CD2 PHE A 47 -0.665 2.450 1.030 1.00 0.00 C ATOM 789 CE1 PHE A 47 -0.587 -0.302 1.214 1.00 0.00 C ATOM 790 CE2 PHE A 47 -0.708 1.681 -0.118 1.00 0.00 C ATOM 791 CZ PHE A 47 -0.669 0.302 -0.026 1.00 0.00 C ATOM 0 H PHE A 47 2.336 1.786 3.131 1.00 0.00 H new ATOM 0 HA PHE A 47 0.848 3.411 4.997 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -1.353 2.395 4.183 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -0.711 3.736 3.257 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -0.482 -0.006 3.323 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -0.696 3.527 0.953 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -0.556 -1.379 1.289 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -0.772 2.157 -1.085 1.00 0.00 H new ATOM 0 HZ PHE A 47 -0.703 -0.301 -0.921 1.00 0.00 H new ATOM 801 N PRO A 48 0.170 1.186 6.212 1.00 0.00 N ATOM 802 CA PRO A 48 0.162 -0.033 7.029 1.00 0.00 C ATOM 803 C PRO A 48 -0.457 -1.217 6.294 1.00 0.00 C ATOM 804 O PRO A 48 -1.519 -1.097 5.683 1.00 0.00 O ATOM 805 CB PRO A 48 -0.687 0.349 8.248 1.00 0.00 C ATOM 806 CG PRO A 48 -1.484 1.531 7.813 1.00 0.00 C ATOM 807 CD PRO A 48 -0.630 2.263 6.817 1.00 0.00 C ATOM 0 HA PRO A 48 1.171 -0.354 7.287 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -1.335 -0.474 8.550 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -0.059 0.591 9.105 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -2.428 1.221 7.364 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -1.729 2.170 8.661 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -1.233 2.784 6.074 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -0.001 3.012 7.298 1.00 0.00 H new ATOM 815 N ALA A 49 0.217 -2.361 6.357 1.00 0.00 N ATOM 816 CA ALA A 49 -0.260 -3.571 5.697 1.00 0.00 C ATOM 817 C ALA A 49 -1.541 -4.086 6.344 1.00 0.00 C ATOM 818 O ALA A 49 -2.397 -4.665 5.675 1.00 0.00 O ATOM 819 CB ALA A 49 0.817 -4.646 5.726 1.00 0.00 C ATOM 0 H ALA A 49 1.097 -2.475 6.860 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.485 -3.323 4.660 1.00 0.00 H new ATOM 0 HB1 ALA A 49 0.448 -5.544 5.230 1.00 0.00 H new ATOM 0 HB2 ALA A 49 1.706 -4.285 5.209 1.00 0.00 H new ATOM 0 HB3 ALA A 49 1.069 -4.880 6.760 1.00 0.00 H new ATOM 825 N ASN A 50 -1.665 -3.874 7.650 1.00 0.00 N ATOM 826 CA ASN A 50 -2.841 -4.319 8.390 1.00 0.00 C ATOM 827 C ASN A 50 -4.117 -3.702 7.822 1.00 0.00 C ATOM 828 O ASN A 50 -5.214 -4.218 8.036 1.00 0.00 O ATOM 829 CB ASN A 50 -2.701 -3.964 9.872 1.00 0.00 C ATOM 830 CG ASN A 50 -2.419 -5.179 10.733 1.00 0.00 C ATOM 831 OD1 ASN A 50 -1.391 -5.253 11.406 1.00 0.00 O ATOM 832 ND2 ASN A 50 -3.333 -6.142 10.715 1.00 0.00 N ATOM 0 H ASN A 50 -0.965 -3.397 8.218 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.912 -5.402 8.287 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -1.895 -3.240 9.995 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -3.617 -3.483 10.216 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -3.197 -6.985 11.274 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -4.171 -6.039 10.143 1.00 0.00 H new ATOM 839 N TYR A 51 -3.971 -2.594 7.100 1.00 0.00 N ATOM 840 CA TYR A 51 -5.116 -1.913 6.508 1.00 0.00 C ATOM 841 C TYR A 51 -5.252 -2.252 5.026 1.00 0.00 C ATOM 842 O TYR A 51 -5.771 -1.456 4.244 1.00 0.00 O ATOM 843 CB TYR A 51 -4.983 -0.400 6.687 1.00 0.00 C ATOM 844 CG TYR A 51 -5.384 0.085 8.062 1.00 0.00 C ATOM 845 CD1 TYR A 51 -4.759 -0.406 9.202 1.00 0.00 C ATOM 846 CD2 TYR A 51 -6.386 1.033 8.220 1.00 0.00 C ATOM 847 CE1 TYR A 51 -5.123 0.035 10.460 1.00 0.00 C ATOM 848 CE2 TYR A 51 -6.756 1.479 9.475 1.00 0.00 C ATOM 849 CZ TYR A 51 -6.121 0.977 10.591 1.00 0.00 C ATOM 850 OH TYR A 51 -6.487 1.418 11.842 1.00 0.00 O ATOM 0 H TYR A 51 -3.072 -2.150 6.912 1.00 0.00 H new ATOM 0 HA TYR A 51 -6.014 -2.257 7.021 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -3.950 -0.109 6.495 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -5.599 0.101 5.940 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -3.977 -1.144 9.103 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -6.885 1.429 7.348 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -4.628 -0.356 11.336 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -7.538 2.216 9.581 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.203 2.082 11.758 1.00 0.00 H new ATOM 860 N VAL A 52 -4.784 -3.437 4.645 1.00 0.00 N ATOM 861 CA VAL A 52 -4.859 -3.876 3.255 1.00 0.00 C ATOM 862 C VAL A 52 -4.865 -5.396 3.158 1.00 0.00 C ATOM 863 O VAL A 52 -4.559 -6.093 4.126 1.00 0.00 O ATOM 864 CB VAL A 52 -3.684 -3.336 2.404 1.00 0.00 C ATOM 865 CG1 VAL A 52 -4.185 -2.841 1.057 1.00 0.00 C ATOM 866 CG2 VAL A 52 -2.932 -2.233 3.134 1.00 0.00 C ATOM 0 H VAL A 52 -4.350 -4.109 5.277 1.00 0.00 H new ATOM 0 HA VAL A 52 -5.793 -3.473 2.863 1.00 0.00 H new ATOM 0 HB VAL A 52 -2.988 -4.158 2.236 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -3.345 -2.465 0.472 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -4.661 -3.662 0.522 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -4.908 -2.040 1.210 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.113 -1.876 2.509 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -3.612 -1.408 3.347 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.531 -2.624 4.069 1.00 0.00 H new ATOM 876 N GLU A 53 -5.202 -5.902 1.978 1.00 0.00 N ATOM 877 CA GLU A 53 -5.235 -7.338 1.741 1.00 0.00 C ATOM 878 C GLU A 53 -4.223 -7.717 0.666 1.00 0.00 C ATOM 879 O GLU A 53 -4.289 -7.229 -0.462 1.00 0.00 O ATOM 880 CB GLU A 53 -6.639 -7.777 1.320 1.00 0.00 C ATOM 881 CG GLU A 53 -7.694 -7.537 2.387 1.00 0.00 C ATOM 882 CD GLU A 53 -8.936 -8.382 2.180 1.00 0.00 C ATOM 883 OE1 GLU A 53 -8.846 -9.618 2.335 1.00 0.00 O ATOM 884 OE2 GLU A 53 -9.999 -7.808 1.862 1.00 0.00 O ATOM 0 H GLU A 53 -5.457 -5.336 1.169 1.00 0.00 H new ATOM 0 HA GLU A 53 -4.973 -7.849 2.668 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -6.922 -7.242 0.414 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.620 -8.838 1.071 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -7.270 -7.755 3.367 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -7.972 -6.483 2.387 1.00 0.00 H new ATOM 891 N VAL A 54 -3.281 -8.581 1.025 1.00 0.00 N ATOM 892 CA VAL A 54 -2.251 -9.014 0.090 1.00 0.00 C ATOM 893 C VAL A 54 -2.799 -10.032 -0.905 1.00 0.00 C ATOM 894 O VAL A 54 -3.236 -11.117 -0.520 1.00 0.00 O ATOM 895 CB VAL A 54 -1.046 -9.630 0.826 1.00 0.00 C ATOM 896 CG1 VAL A 54 0.094 -9.896 -0.144 1.00 0.00 C ATOM 897 CG2 VAL A 54 -0.592 -8.721 1.958 1.00 0.00 C ATOM 0 H VAL A 54 -3.209 -8.994 1.955 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.923 -8.125 -0.449 1.00 0.00 H new ATOM 0 HB VAL A 54 -1.354 -10.583 1.256 1.00 0.00 H new ATOM 0 HG11 VAL A 54 0.936 -10.331 0.395 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.240 -10.589 -0.916 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.404 -8.959 -0.607 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.260 -9.172 2.467 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -0.301 -7.752 1.552 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.409 -8.587 2.667 1.00 0.00 H new ATOM 907 N LEU A 55 -2.771 -9.678 -2.186 1.00 0.00 N ATOM 908 CA LEU A 55 -3.264 -10.565 -3.235 1.00 0.00 C ATOM 909 C LEU A 55 -2.974 -9.990 -4.620 1.00 0.00 C ATOM 910 O LEU A 55 -3.824 -9.327 -5.215 1.00 0.00 O ATOM 911 CB LEU A 55 -4.767 -10.799 -3.072 1.00 0.00 C ATOM 912 CG LEU A 55 -5.620 -9.528 -3.021 1.00 0.00 C ATOM 913 CD1 LEU A 55 -6.863 -9.682 -3.884 1.00 0.00 C ATOM 914 CD2 LEU A 55 -6.003 -9.199 -1.586 1.00 0.00 C ATOM 0 H LEU A 55 -2.413 -8.784 -2.523 1.00 0.00 H new ATOM 0 HA LEU A 55 -2.743 -11.518 -3.142 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -5.114 -11.418 -3.899 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -4.934 -11.367 -2.157 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.029 -8.702 -3.417 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -7.456 -8.769 -3.834 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -6.568 -9.868 -4.917 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -7.457 -10.520 -3.520 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -6.609 -8.293 -1.570 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -6.575 -10.025 -1.163 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -5.100 -9.043 -0.995 1.00 0.00 H new ATOM 926 N PRO A 56 -1.766 -10.240 -5.155 1.00 0.00 N ATOM 927 CA PRO A 56 -1.370 -9.746 -6.478 1.00 0.00 C ATOM 928 C PRO A 56 -2.320 -10.215 -7.574 1.00 0.00 C ATOM 929 O PRO A 56 -2.868 -11.315 -7.505 1.00 0.00 O ATOM 930 CB PRO A 56 0.024 -10.346 -6.689 1.00 0.00 C ATOM 931 CG PRO A 56 0.521 -10.659 -5.320 1.00 0.00 C ATOM 932 CD PRO A 56 -0.694 -11.023 -4.515 1.00 0.00 C ATOM 0 HA PRO A 56 -1.387 -8.657 -6.526 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -0.022 -11.243 -7.307 1.00 0.00 H new ATOM 0 HB3 PRO A 56 0.684 -9.642 -7.197 1.00 0.00 H new ATOM 0 HG2 PRO A 56 1.236 -11.482 -5.342 1.00 0.00 H new ATOM 0 HG3 PRO A 56 1.035 -9.802 -4.885 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -0.898 -12.093 -4.554 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -0.575 -10.760 -3.464 1.00 0.00 H new ATOM 940 N LEU A 57 -2.512 -9.375 -8.586 1.00 0.00 N ATOM 941 CA LEU A 57 -3.397 -9.708 -9.696 1.00 0.00 C ATOM 942 C LEU A 57 -2.742 -9.382 -11.035 1.00 0.00 C ATOM 943 O LEU A 57 -2.808 -8.248 -11.509 1.00 0.00 O ATOM 944 CB LEU A 57 -4.721 -8.953 -9.565 1.00 0.00 C ATOM 945 CG LEU A 57 -5.300 -8.901 -8.149 1.00 0.00 C ATOM 946 CD1 LEU A 57 -4.895 -7.611 -7.453 1.00 0.00 C ATOM 947 CD2 LEU A 57 -6.815 -9.034 -8.187 1.00 0.00 C ATOM 0 H LEU A 57 -2.067 -8.460 -8.660 1.00 0.00 H new ATOM 0 HA LEU A 57 -3.593 -10.780 -9.661 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -4.576 -7.933 -9.920 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -5.454 -9.419 -10.224 1.00 0.00 H new ATOM 0 HG LEU A 57 -4.895 -9.739 -7.581 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -5.316 -7.592 -6.448 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.808 -7.556 -7.392 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -5.270 -6.759 -8.019 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -7.209 -8.995 -7.172 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -7.237 -8.217 -8.772 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -7.085 -9.986 -8.645 1.00 0.00 H new ATOM 959 N GLU A 58 -2.113 -10.384 -11.640 1.00 0.00 N ATOM 960 CA GLU A 58 -1.448 -10.204 -12.925 1.00 0.00 C ATOM 961 C GLU A 58 -2.468 -10.118 -14.055 1.00 0.00 C ATOM 962 O GLU A 58 -2.846 -11.132 -14.643 1.00 0.00 O ATOM 963 CB GLU A 58 -0.477 -11.357 -13.188 1.00 0.00 C ATOM 964 CG GLU A 58 0.898 -11.148 -12.574 1.00 0.00 C ATOM 965 CD GLU A 58 1.609 -12.454 -12.280 1.00 0.00 C ATOM 966 OE1 GLU A 58 0.937 -13.409 -11.835 1.00 0.00 O ATOM 967 OE2 GLU A 58 2.837 -12.523 -12.495 1.00 0.00 O ATOM 0 H GLU A 58 -2.050 -11.329 -11.261 1.00 0.00 H new ATOM 0 HA GLU A 58 -0.889 -9.269 -12.889 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -0.905 -12.279 -12.794 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -0.368 -11.491 -14.264 1.00 0.00 H new ATOM 0 HG2 GLU A 58 1.508 -10.551 -13.252 1.00 0.00 H new ATOM 0 HG3 GLU A 58 0.797 -10.578 -11.651 1.00 0.00 H new TER 974 GLU A 58