USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 402 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 25 MET CE :methyl -165:sc= -0.366 (180deg=-0.935) USER MOD Set 1.2: A 40 CYS SG : rot -130:sc= -1.77 USER MOD Single : A 3 MET CE :methyl 146:sc= 0 (180deg=-0.175) USER MOD Single : A 6 TYR OH : rot 90:sc= -0.151 USER MOD Single : A 7 LYS NZ :NH3+ -156:sc= 0.783 (180deg=0.137) USER MOD Single : A 17 TYR OH : rot 101:sc= 0.0636 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.263 USER MOD Single : A 22 SER OG : rot 180:sc= -1.02 USER MOD Single : A 24 GLN : amide:sc= -0.42 X(o=-0.42,f=-0.49) USER MOD Single : A 26 GLN : amide:sc= -2.02 X(o=-2,f=-2.4!) USER MOD Single : A 27 THR OG1 : rot 70:sc= 0.611 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= -0.609 K(o=-0.61,f=-6.4!) USER MOD Single : A 53 SER OG : rot 180:sc= -0.0545 USER MOD Single : A 54 LYS NZ :NH3+ -177:sc= 1.21 (180deg=1.13) USER MOD ----------------------------------------------------------------- ATOM 15 N VAL A 2 -5.367 11.228 -0.442 1.00 0.00 N ATOM 16 CA VAL A 2 -5.959 9.976 0.011 1.00 0.00 C ATOM 17 C VAL A 2 -4.886 8.932 0.300 1.00 0.00 C ATOM 18 O VAL A 2 -4.255 8.407 -0.617 1.00 0.00 O ATOM 19 CB VAL A 2 -6.944 9.411 -1.032 1.00 0.00 C ATOM 20 CG1 VAL A 2 -7.641 8.168 -0.496 1.00 0.00 C ATOM 21 CG2 VAL A 2 -7.962 10.469 -1.433 1.00 0.00 C ATOM 0 HA VAL A 2 -6.502 10.197 0.930 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.378 9.127 -1.919 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.332 7.785 -1.248 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.898 7.405 -0.265 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.194 8.422 0.408 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.649 10.052 -2.170 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.522 10.787 -0.554 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.445 11.327 -1.863 1.00 0.00 H new ATOM 31 N MET A 3 -4.685 8.634 1.580 1.00 0.00 N ATOM 32 CA MET A 3 -3.689 7.649 1.988 1.00 0.00 C ATOM 33 C MET A 3 -4.177 6.236 1.695 1.00 0.00 C ATOM 34 O MET A 3 -5.365 6.019 1.459 1.00 0.00 O ATOM 35 CB MET A 3 -3.380 7.795 3.478 1.00 0.00 C ATOM 36 CG MET A 3 -2.807 9.153 3.847 1.00 0.00 C ATOM 37 SD MET A 3 -2.785 9.439 5.627 1.00 0.00 S ATOM 38 CE MET A 3 -1.284 10.400 5.794 1.00 0.00 C ATOM 0 H MET A 3 -5.198 9.060 2.352 1.00 0.00 H new ATOM 0 HA MET A 3 -2.778 7.827 1.416 1.00 0.00 H new ATOM 0 HB2 MET A 3 -4.293 7.627 4.049 1.00 0.00 H new ATOM 0 HB3 MET A 3 -2.673 7.019 3.772 1.00 0.00 H new ATOM 0 HG2 MET A 3 -1.792 9.232 3.458 1.00 0.00 H new ATOM 0 HG3 MET A 3 -3.395 9.934 3.365 1.00 0.00 H new ATOM 0 HE1 MET A 3 -1.406 11.129 6.595 1.00 0.00 H new ATOM 0 HE2 MET A 3 -0.452 9.737 6.031 1.00 0.00 H new ATOM 0 HE3 MET A 3 -1.079 10.920 4.858 1.00 0.00 H new ATOM 48 N TRP A 4 -3.257 5.274 1.705 1.00 0.00 N ATOM 49 CA TRP A 4 -3.616 3.886 1.432 1.00 0.00 C ATOM 50 C TRP A 4 -2.773 2.914 2.251 1.00 0.00 C ATOM 51 O TRP A 4 -1.559 2.825 2.070 1.00 0.00 O ATOM 52 CB TRP A 4 -3.451 3.576 -0.054 1.00 0.00 C ATOM 53 CG TRP A 4 -4.414 4.317 -0.928 1.00 0.00 C ATOM 54 CD1 TRP A 4 -4.354 5.635 -1.279 1.00 0.00 C ATOM 55 CD2 TRP A 4 -5.581 3.785 -1.564 1.00 0.00 C ATOM 56 NE1 TRP A 4 -5.414 5.956 -2.093 1.00 0.00 N ATOM 57 CE2 TRP A 4 -6.181 4.836 -2.282 1.00 0.00 C ATOM 58 CE3 TRP A 4 -6.177 2.521 -1.595 1.00 0.00 C ATOM 59 CZ2 TRP A 4 -7.348 4.662 -3.023 1.00 0.00 C ATOM 60 CZ3 TRP A 4 -7.335 2.349 -2.331 1.00 0.00 C ATOM 61 CH2 TRP A 4 -7.909 3.414 -3.037 1.00 0.00 C ATOM 0 H TRP A 4 -2.267 5.428 1.897 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.660 3.759 1.719 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.433 3.822 -0.358 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -3.580 2.505 -0.210 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -3.586 6.325 -0.963 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.599 6.877 -2.491 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.741 1.694 -1.054 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.794 5.482 -3.566 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -7.805 1.377 -2.362 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -8.813 3.247 -3.604 1.00 0.00 H new ATOM 72 N GLU A 5 -3.429 2.174 3.139 1.00 0.00 N ATOM 73 CA GLU A 5 -2.744 1.193 3.973 1.00 0.00 C ATOM 74 C GLU A 5 -2.413 -0.055 3.157 1.00 0.00 C ATOM 75 O GLU A 5 -3.169 -0.434 2.268 1.00 0.00 O ATOM 76 CB GLU A 5 -3.609 0.813 5.175 1.00 0.00 C ATOM 77 CG GLU A 5 -5.046 0.477 4.812 1.00 0.00 C ATOM 78 CD GLU A 5 -5.772 -0.251 5.926 1.00 0.00 C ATOM 79 OE1 GLU A 5 -5.413 -0.043 7.104 1.00 0.00 O ATOM 80 OE2 GLU A 5 -6.701 -1.028 5.622 1.00 0.00 O ATOM 0 H GLU A 5 -4.434 2.235 3.300 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.817 1.638 4.335 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.161 -0.044 5.678 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.607 1.637 5.888 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.581 1.396 4.574 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.055 -0.139 3.913 1.00 0.00 H new ATOM 87 N TYR A 6 -1.286 -0.690 3.465 1.00 0.00 N ATOM 88 CA TYR A 6 -0.872 -1.893 2.749 1.00 0.00 C ATOM 89 C TYR A 6 -0.415 -2.981 3.717 1.00 0.00 C ATOM 90 O TYR A 6 0.346 -2.720 4.652 1.00 0.00 O ATOM 91 CB TYR A 6 0.243 -1.568 1.743 1.00 0.00 C ATOM 92 CG TYR A 6 1.645 -1.641 2.316 1.00 0.00 C ATOM 93 CD1 TYR A 6 2.289 -2.863 2.466 1.00 0.00 C ATOM 94 CD2 TYR A 6 2.322 -0.491 2.702 1.00 0.00 C ATOM 95 CE1 TYR A 6 3.567 -2.936 2.985 1.00 0.00 C ATOM 96 CE2 TYR A 6 3.601 -0.556 3.221 1.00 0.00 C ATOM 97 CZ TYR A 6 4.218 -1.781 3.361 1.00 0.00 C ATOM 98 OH TYR A 6 5.491 -1.851 3.879 1.00 0.00 O ATOM 0 H TYR A 6 -0.646 -0.394 4.202 1.00 0.00 H new ATOM 0 HA TYR A 6 -1.736 -2.269 2.201 1.00 0.00 H new ATOM 0 HB2 TYR A 6 0.171 -2.259 0.903 1.00 0.00 H new ATOM 0 HB3 TYR A 6 0.077 -0.566 1.347 1.00 0.00 H new ATOM 0 HD1 TYR A 6 1.782 -3.770 2.172 1.00 0.00 H new ATOM 0 HD2 TYR A 6 1.841 0.470 2.595 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.054 -3.894 3.096 1.00 0.00 H new ATOM 0 HE2 TYR A 6 4.114 0.347 3.515 1.00 0.00 H new ATOM 0 HH TYR A 6 6.144 -1.789 3.151 1.00 0.00 H new ATOM 108 N LYS A 7 -0.874 -4.204 3.478 1.00 0.00 N ATOM 109 CA LYS A 7 -0.508 -5.341 4.313 1.00 0.00 C ATOM 110 C LYS A 7 0.028 -6.480 3.452 1.00 0.00 C ATOM 111 O LYS A 7 -0.621 -6.905 2.497 1.00 0.00 O ATOM 112 CB LYS A 7 -1.710 -5.823 5.129 1.00 0.00 C ATOM 113 CG LYS A 7 -1.406 -7.031 6.001 1.00 0.00 C ATOM 114 CD LYS A 7 -2.676 -7.647 6.566 1.00 0.00 C ATOM 115 CE LYS A 7 -3.345 -6.720 7.569 1.00 0.00 C ATOM 116 NZ LYS A 7 -2.795 -6.896 8.941 1.00 0.00 N ATOM 0 H LYS A 7 -1.503 -4.434 2.709 1.00 0.00 H new ATOM 0 HA LYS A 7 0.273 -5.020 5.002 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.060 -5.007 5.761 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.525 -6.072 4.449 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.868 -7.777 5.416 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.750 -6.734 6.819 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.368 -7.866 5.753 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.439 -8.596 7.047 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.209 -5.685 7.254 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.418 -6.912 7.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.500 -6.585 9.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.570 -7.899 9.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.931 -6.327 9.044 1.00 0.00 H new ATOM 130 N TRP A 8 1.215 -6.971 3.793 1.00 0.00 N ATOM 131 CA TRP A 8 1.833 -8.060 3.044 1.00 0.00 C ATOM 132 C TRP A 8 0.914 -9.275 2.997 1.00 0.00 C ATOM 133 O TRP A 8 0.667 -9.841 1.931 1.00 0.00 O ATOM 134 CB TRP A 8 3.171 -8.447 3.675 1.00 0.00 C ATOM 135 CG TRP A 8 4.214 -7.378 3.565 1.00 0.00 C ATOM 136 CD1 TRP A 8 4.772 -6.669 4.589 1.00 0.00 C ATOM 137 CD2 TRP A 8 4.826 -6.895 2.362 1.00 0.00 C ATOM 138 NE1 TRP A 8 5.693 -5.775 4.098 1.00 0.00 N ATOM 139 CE2 TRP A 8 5.744 -5.895 2.734 1.00 0.00 C ATOM 140 CE3 TRP A 8 4.687 -7.211 1.007 1.00 0.00 C ATOM 141 CZ2 TRP A 8 6.519 -5.211 1.802 1.00 0.00 C ATOM 142 CZ3 TRP A 8 5.458 -6.531 0.083 1.00 0.00 C ATOM 143 CH2 TRP A 8 6.365 -5.541 0.484 1.00 0.00 C ATOM 0 H TRP A 8 1.767 -6.633 4.581 1.00 0.00 H new ATOM 0 HA TRP A 8 2.005 -7.714 2.025 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.013 -8.683 4.727 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.540 -9.354 3.197 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.526 -6.793 5.633 1.00 0.00 H new ATOM 0 HE1 TRP A 8 6.248 -5.128 4.658 1.00 0.00 H new ATOM 0 HE3 TRP A 8 3.990 -7.972 0.688 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.217 -4.447 2.109 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 5.360 -6.767 -0.966 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.954 -5.029 -0.262 1.00 0.00 H new ATOM 154 N GLU A 9 0.410 -9.670 4.160 1.00 0.00 N ATOM 155 CA GLU A 9 -0.484 -10.817 4.255 1.00 0.00 C ATOM 156 C GLU A 9 -1.930 -10.364 4.435 1.00 0.00 C ATOM 157 O GLU A 9 -2.242 -9.180 4.307 1.00 0.00 O ATOM 158 CB GLU A 9 -0.066 -11.719 5.419 1.00 0.00 C ATOM 159 CG GLU A 9 0.107 -13.177 5.025 1.00 0.00 C ATOM 160 CD GLU A 9 1.532 -13.665 5.201 1.00 0.00 C ATOM 161 OE1 GLU A 9 2.397 -13.275 4.388 1.00 0.00 O ATOM 162 OE2 GLU A 9 1.784 -14.436 6.151 1.00 0.00 O ATOM 0 H GLU A 9 0.605 -9.213 5.051 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.414 -11.382 3.326 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.871 -11.350 5.836 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.815 -11.651 6.208 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.561 -13.794 5.627 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.191 -13.306 3.985 1.00 0.00 H new ATOM 226 N GLU A 15 1.548 -7.388 9.369 1.00 0.00 N ATOM 227 CA GLU A 15 1.831 -5.984 9.635 1.00 0.00 C ATOM 228 C GLU A 15 0.687 -5.103 9.153 1.00 0.00 C ATOM 229 O GLU A 15 -0.336 -5.598 8.684 1.00 0.00 O ATOM 230 CB GLU A 15 3.136 -5.565 8.953 1.00 0.00 C ATOM 231 CG GLU A 15 4.299 -6.504 9.229 1.00 0.00 C ATOM 232 CD GLU A 15 4.493 -6.777 10.708 1.00 0.00 C ATOM 233 OE1 GLU A 15 4.449 -5.812 11.500 1.00 0.00 O ATOM 234 OE2 GLU A 15 4.690 -7.954 11.074 1.00 0.00 O ATOM 0 HA GLU A 15 1.937 -5.857 10.712 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.972 -5.511 7.877 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.404 -4.562 9.286 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.131 -7.447 8.709 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.213 -6.073 8.820 1.00 0.00 H new ATOM 241 N LEU A 16 0.868 -3.796 9.273 1.00 0.00 N ATOM 242 CA LEU A 16 -0.153 -2.848 8.847 1.00 0.00 C ATOM 243 C LEU A 16 0.439 -1.466 8.599 1.00 0.00 C ATOM 244 O LEU A 16 0.366 -0.584 9.455 1.00 0.00 O ATOM 245 CB LEU A 16 -1.265 -2.755 9.891 1.00 0.00 C ATOM 246 CG LEU A 16 -2.647 -2.407 9.333 1.00 0.00 C ATOM 247 CD1 LEU A 16 -2.577 -1.148 8.484 1.00 0.00 C ATOM 248 CD2 LEU A 16 -3.199 -3.568 8.520 1.00 0.00 C ATOM 0 H LEU A 16 1.709 -3.368 9.660 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.570 -3.214 7.909 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.331 -3.708 10.416 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.988 -2.003 10.630 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.320 -2.220 10.170 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.569 -0.916 8.095 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.222 -0.317 9.094 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.890 -1.307 7.653 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.182 -3.304 8.130 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.526 -3.784 7.690 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.285 -4.449 9.156 1.00 0.00 H new ATOM 260 N TYR A 17 1.006 -1.282 7.415 1.00 0.00 N ATOM 261 CA TYR A 17 1.593 -0.003 7.037 1.00 0.00 C ATOM 262 C TYR A 17 0.797 0.613 5.896 1.00 0.00 C ATOM 263 O TYR A 17 -0.311 0.168 5.599 1.00 0.00 O ATOM 264 CB TYR A 17 3.053 -0.183 6.614 1.00 0.00 C ATOM 265 CG TYR A 17 3.865 -1.033 7.564 1.00 0.00 C ATOM 266 CD1 TYR A 17 4.123 -0.606 8.861 1.00 0.00 C ATOM 267 CD2 TYR A 17 4.376 -2.260 7.162 1.00 0.00 C ATOM 268 CE1 TYR A 17 4.868 -1.380 9.730 1.00 0.00 C ATOM 269 CE2 TYR A 17 5.123 -3.039 8.025 1.00 0.00 C ATOM 270 CZ TYR A 17 5.366 -2.595 9.307 1.00 0.00 C ATOM 271 OH TYR A 17 6.109 -3.367 10.170 1.00 0.00 O ATOM 0 H TYR A 17 1.072 -2.004 6.698 1.00 0.00 H new ATOM 0 HA TYR A 17 1.562 0.662 7.900 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.081 -0.636 5.623 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.520 0.798 6.530 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.735 0.345 9.195 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.187 -2.611 6.158 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.060 -1.035 10.735 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.514 -3.991 7.697 1.00 0.00 H new ATOM 0 HH TYR A 17 5.548 -4.083 10.535 1.00 0.00 H new ATOM 281 N GLY A 18 1.363 1.626 5.250 1.00 0.00 N ATOM 282 CA GLY A 18 0.682 2.258 4.142 1.00 0.00 C ATOM 283 C GLY A 18 0.097 3.634 4.444 1.00 0.00 C ATOM 284 O GLY A 18 -0.338 4.315 3.516 1.00 0.00 O ATOM 0 H GLY A 18 2.278 2.018 5.474 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.381 2.352 3.311 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.123 1.603 3.809 1.00 0.00 H new ATOM 288 N PRO A 19 0.062 4.100 5.715 1.00 0.00 N ATOM 289 CA PRO A 19 -0.491 5.421 6.038 1.00 0.00 C ATOM 290 C PRO A 19 -0.065 6.490 5.035 1.00 0.00 C ATOM 291 O PRO A 19 -0.763 7.482 4.828 1.00 0.00 O ATOM 292 CB PRO A 19 0.096 5.712 7.416 1.00 0.00 C ATOM 293 CG PRO A 19 0.252 4.373 8.046 1.00 0.00 C ATOM 294 CD PRO A 19 0.545 3.405 6.926 1.00 0.00 C ATOM 0 HA PRO A 19 -1.581 5.430 6.011 1.00 0.00 H new ATOM 0 HB2 PRO A 19 1.053 6.228 7.339 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.564 6.351 8.002 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.062 4.379 8.775 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.655 4.087 8.579 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.610 3.182 6.860 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.029 2.456 7.074 1.00 0.00 H new ATOM 302 N PHE A 20 1.089 6.269 4.411 1.00 0.00 N ATOM 303 CA PHE A 20 1.627 7.194 3.414 1.00 0.00 C ATOM 304 C PHE A 20 0.544 7.629 2.427 1.00 0.00 C ATOM 305 O PHE A 20 -0.495 6.974 2.297 1.00 0.00 O ATOM 306 CB PHE A 20 2.791 6.547 2.649 1.00 0.00 C ATOM 307 CG PHE A 20 3.548 5.522 3.446 1.00 0.00 C ATOM 308 CD1 PHE A 20 4.575 5.902 4.295 1.00 0.00 C ATOM 309 CD2 PHE A 20 3.225 4.177 3.350 1.00 0.00 C ATOM 310 CE1 PHE A 20 5.265 4.960 5.033 1.00 0.00 C ATOM 311 CE2 PHE A 20 3.912 3.232 4.086 1.00 0.00 C ATOM 312 CZ PHE A 20 4.934 3.625 4.928 1.00 0.00 C ATOM 0 H PHE A 20 1.675 5.451 4.579 1.00 0.00 H new ATOM 0 HA PHE A 20 1.992 8.074 3.943 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.402 6.076 1.746 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.482 7.327 2.330 1.00 0.00 H new ATOM 0 HD1 PHE A 20 4.839 6.946 4.381 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.427 3.865 2.692 1.00 0.00 H new ATOM 0 HE1 PHE A 20 6.063 5.269 5.692 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.651 2.187 4.003 1.00 0.00 H new ATOM 0 HZ PHE A 20 5.474 2.888 5.504 1.00 0.00 H new ATOM 322 N THR A 21 0.796 8.736 1.736 1.00 0.00 N ATOM 323 CA THR A 21 -0.151 9.263 0.760 1.00 0.00 C ATOM 324 C THR A 21 -0.170 8.402 -0.495 1.00 0.00 C ATOM 325 O THR A 21 0.827 7.765 -0.834 1.00 0.00 O ATOM 326 CB THR A 21 0.212 10.704 0.398 1.00 0.00 C ATOM 327 OG1 THR A 21 1.372 10.740 -0.415 1.00 0.00 O ATOM 328 CG2 THR A 21 0.471 11.577 1.606 1.00 0.00 C ATOM 0 H THR A 21 1.649 9.286 1.834 1.00 0.00 H new ATOM 0 HA THR A 21 -1.145 9.246 1.206 1.00 0.00 H new ATOM 0 HB THR A 21 -0.655 11.095 -0.134 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.587 11.670 -0.637 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.723 12.586 1.279 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.423 11.610 2.229 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.300 11.165 2.182 1.00 0.00 H new ATOM 336 N SER A 22 -1.308 8.391 -1.189 1.00 0.00 N ATOM 337 CA SER A 22 -1.445 7.612 -2.417 1.00 0.00 C ATOM 338 C SER A 22 -0.245 7.847 -3.328 1.00 0.00 C ATOM 339 O SER A 22 0.154 6.972 -4.095 1.00 0.00 O ATOM 340 CB SER A 22 -2.737 7.986 -3.147 1.00 0.00 C ATOM 341 OG SER A 22 -2.760 7.443 -4.456 1.00 0.00 O ATOM 0 H SER A 22 -2.144 8.911 -0.922 1.00 0.00 H new ATOM 0 HA SER A 22 -1.486 6.556 -2.152 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.595 7.621 -2.583 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.828 9.071 -3.199 1.00 0.00 H new ATOM 0 HG SER A 22 -3.596 7.695 -4.900 1.00 0.00 H new ATOM 347 N ALA A 23 0.328 9.041 -3.222 1.00 0.00 N ATOM 348 CA ALA A 23 1.490 9.413 -4.012 1.00 0.00 C ATOM 349 C ALA A 23 2.680 8.523 -3.674 1.00 0.00 C ATOM 350 O ALA A 23 3.303 7.937 -4.559 1.00 0.00 O ATOM 351 CB ALA A 23 1.833 10.871 -3.759 1.00 0.00 C ATOM 0 H ALA A 23 0.001 9.772 -2.590 1.00 0.00 H new ATOM 0 HA ALA A 23 1.255 9.277 -5.068 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.704 11.148 -4.352 1.00 0.00 H new ATOM 0 HB2 ALA A 23 0.987 11.498 -4.042 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.054 11.015 -2.701 1.00 0.00 H new ATOM 357 N GLN A 24 2.987 8.424 -2.383 1.00 0.00 N ATOM 358 CA GLN A 24 4.100 7.604 -1.924 1.00 0.00 C ATOM 359 C GLN A 24 3.814 6.129 -2.164 1.00 0.00 C ATOM 360 O GLN A 24 4.714 5.351 -2.486 1.00 0.00 O ATOM 361 CB GLN A 24 4.367 7.854 -0.438 1.00 0.00 C ATOM 362 CG GLN A 24 5.788 7.522 -0.012 1.00 0.00 C ATOM 363 CD GLN A 24 6.831 8.252 -0.836 1.00 0.00 C ATOM 364 OE1 GLN A 24 6.690 9.441 -1.126 1.00 0.00 O ATOM 365 NE2 GLN A 24 7.886 7.542 -1.218 1.00 0.00 N ATOM 0 H GLN A 24 2.480 8.902 -1.638 1.00 0.00 H new ATOM 0 HA GLN A 24 4.988 7.882 -2.493 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.164 8.901 -0.212 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.671 7.259 0.153 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.917 7.778 1.040 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.948 6.447 -0.100 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.962 6.559 -0.955 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.621 7.979 -1.774 1.00 0.00 H new ATOM 374 N MET A 25 2.552 5.755 -2.015 1.00 0.00 N ATOM 375 CA MET A 25 2.134 4.374 -2.225 1.00 0.00 C ATOM 376 C MET A 25 2.194 4.024 -3.705 1.00 0.00 C ATOM 377 O MET A 25 2.724 2.982 -4.088 1.00 0.00 O ATOM 378 CB MET A 25 0.714 4.159 -1.694 1.00 0.00 C ATOM 379 CG MET A 25 0.649 3.956 -0.188 1.00 0.00 C ATOM 380 SD MET A 25 1.603 2.529 0.364 1.00 0.00 S ATOM 381 CE MET A 25 1.005 1.264 -0.755 1.00 0.00 C ATOM 0 H MET A 25 1.798 6.388 -1.749 1.00 0.00 H new ATOM 0 HA MET A 25 2.815 3.721 -1.680 1.00 0.00 H new ATOM 0 HB2 MET A 25 0.101 5.019 -1.963 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.278 3.290 -2.188 1.00 0.00 H new ATOM 0 HG2 MET A 25 1.020 4.851 0.311 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.391 3.831 0.113 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.290 0.281 -0.379 1.00 0.00 H new ATOM 0 HE2 MET A 25 -0.081 1.324 -0.825 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.441 1.416 -1.742 1.00 0.00 H new ATOM 391 N GLN A 26 1.653 4.910 -4.535 1.00 0.00 N ATOM 392 CA GLN A 26 1.650 4.705 -5.979 1.00 0.00 C ATOM 393 C GLN A 26 3.067 4.455 -6.486 1.00 0.00 C ATOM 394 O GLN A 26 3.281 3.641 -7.385 1.00 0.00 O ATOM 395 CB GLN A 26 1.039 5.924 -6.681 1.00 0.00 C ATOM 396 CG GLN A 26 1.167 5.895 -8.196 1.00 0.00 C ATOM 397 CD GLN A 26 0.305 4.825 -8.836 1.00 0.00 C ATOM 398 OE1 GLN A 26 -0.683 5.127 -9.506 1.00 0.00 O ATOM 399 NE2 GLN A 26 0.676 3.565 -8.637 1.00 0.00 N ATOM 0 H GLN A 26 1.211 5.778 -4.232 1.00 0.00 H new ATOM 0 HA GLN A 26 1.044 3.828 -6.206 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.016 5.991 -6.417 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.520 6.826 -6.303 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.889 6.869 -8.599 1.00 0.00 H new ATOM 0 HG3 GLN A 26 2.209 5.725 -8.465 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.502 3.359 -8.075 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.135 2.803 -9.046 1.00 0.00 H new ATOM 408 N THR A 27 4.032 5.153 -5.897 1.00 0.00 N ATOM 409 CA THR A 27 5.428 4.999 -6.282 1.00 0.00 C ATOM 410 C THR A 27 5.910 3.585 -5.980 1.00 0.00 C ATOM 411 O THR A 27 6.275 2.834 -6.885 1.00 0.00 O ATOM 412 CB THR A 27 6.301 6.019 -5.546 1.00 0.00 C ATOM 413 OG1 THR A 27 5.887 7.340 -5.844 1.00 0.00 O ATOM 414 CG2 THR A 27 7.772 5.909 -5.889 1.00 0.00 C ATOM 0 H THR A 27 3.872 5.830 -5.151 1.00 0.00 H new ATOM 0 HA THR A 27 5.510 5.176 -7.354 1.00 0.00 H new ATOM 0 HB THR A 27 6.175 5.795 -4.487 1.00 0.00 H new ATOM 0 HG1 THR A 27 5.019 7.514 -5.423 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.332 6.660 -5.333 1.00 0.00 H new ATOM 0 HG22 THR A 27 8.134 4.916 -5.623 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.909 6.071 -6.958 1.00 0.00 H new ATOM 422 N TRP A 28 5.900 3.225 -4.699 1.00 0.00 N ATOM 423 CA TRP A 28 6.327 1.899 -4.270 1.00 0.00 C ATOM 424 C TRP A 28 5.614 0.813 -5.069 1.00 0.00 C ATOM 425 O TRP A 28 6.223 -0.174 -5.479 1.00 0.00 O ATOM 426 CB TRP A 28 6.054 1.721 -2.777 1.00 0.00 C ATOM 427 CG TRP A 28 7.074 2.387 -1.906 1.00 0.00 C ATOM 428 CD1 TRP A 28 8.429 2.379 -2.078 1.00 0.00 C ATOM 429 CD2 TRP A 28 6.825 3.163 -0.728 1.00 0.00 C ATOM 430 NE1 TRP A 28 9.037 3.104 -1.082 1.00 0.00 N ATOM 431 CE2 TRP A 28 8.073 3.594 -0.240 1.00 0.00 C ATOM 432 CE3 TRP A 28 5.668 3.536 -0.039 1.00 0.00 C ATOM 433 CZ2 TRP A 28 8.195 4.378 0.905 1.00 0.00 C ATOM 434 CZ3 TRP A 28 5.790 4.315 1.097 1.00 0.00 C ATOM 435 CH2 TRP A 28 7.046 4.729 1.558 1.00 0.00 C ATOM 0 H TRP A 28 5.600 3.836 -3.939 1.00 0.00 H new ATOM 0 HA TRP A 28 7.398 1.806 -4.451 1.00 0.00 H new ATOM 0 HB2 TRP A 28 5.068 2.124 -2.544 1.00 0.00 H new ATOM 0 HB3 TRP A 28 6.026 0.657 -2.544 1.00 0.00 H new ATOM 0 HD1 TRP A 28 8.947 1.876 -2.881 1.00 0.00 H new ATOM 0 HE1 TRP A 28 10.041 3.253 -0.985 1.00 0.00 H new ATOM 0 HE3 TRP A 28 4.695 3.221 -0.388 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 9.162 4.697 1.264 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 4.902 4.609 1.637 1.00 0.00 H new ATOM 0 HH2 TRP A 28 7.108 5.338 2.448 1.00 0.00 H new ATOM 446 N VAL A 29 4.320 1.010 -5.292 1.00 0.00 N ATOM 447 CA VAL A 29 3.519 0.057 -6.048 1.00 0.00 C ATOM 448 C VAL A 29 3.890 0.090 -7.529 1.00 0.00 C ATOM 449 O VAL A 29 3.801 -0.921 -8.224 1.00 0.00 O ATOM 450 CB VAL A 29 2.010 0.347 -5.894 1.00 0.00 C ATOM 451 CG1 VAL A 29 1.185 -0.585 -6.769 1.00 0.00 C ATOM 452 CG2 VAL A 29 1.589 0.226 -4.438 1.00 0.00 C ATOM 0 H VAL A 29 3.803 1.823 -4.959 1.00 0.00 H new ATOM 0 HA VAL A 29 3.730 -0.934 -5.645 1.00 0.00 H new ATOM 0 HB VAL A 29 1.826 1.370 -6.223 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.126 -0.360 -6.642 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.463 -0.445 -7.813 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.374 -1.619 -6.479 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.523 0.434 -4.349 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.793 -0.784 -4.083 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.149 0.942 -3.837 1.00 0.00 H new ATOM 462 N SER A 30 4.303 1.261 -8.005 1.00 0.00 N ATOM 463 CA SER A 30 4.685 1.426 -9.403 1.00 0.00 C ATOM 464 C SER A 30 6.184 1.681 -9.547 1.00 0.00 C ATOM 465 O SER A 30 6.630 2.256 -10.540 1.00 0.00 O ATOM 466 CB SER A 30 3.900 2.579 -10.032 1.00 0.00 C ATOM 467 OG SER A 30 3.610 2.317 -11.393 1.00 0.00 O ATOM 0 H SER A 30 4.382 2.109 -7.443 1.00 0.00 H new ATOM 0 HA SER A 30 4.448 0.498 -9.924 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.971 2.733 -9.482 1.00 0.00 H new ATOM 0 HB3 SER A 30 4.475 3.501 -9.951 1.00 0.00 H new ATOM 0 HG SER A 30 3.107 3.068 -11.771 1.00 0.00 H new ATOM 473 N GLU A 31 6.959 1.248 -8.556 1.00 0.00 N ATOM 474 CA GLU A 31 8.406 1.431 -8.585 1.00 0.00 C ATOM 475 C GLU A 31 9.120 0.090 -8.726 1.00 0.00 C ATOM 476 O GLU A 31 10.173 0.000 -9.357 1.00 0.00 O ATOM 477 CB GLU A 31 8.881 2.147 -7.318 1.00 0.00 C ATOM 478 CG GLU A 31 10.390 2.326 -7.247 1.00 0.00 C ATOM 479 CD GLU A 31 10.946 3.073 -8.443 1.00 0.00 C ATOM 480 OE1 GLU A 31 10.291 4.033 -8.902 1.00 0.00 O ATOM 481 OE2 GLU A 31 12.037 2.699 -8.922 1.00 0.00 O ATOM 0 H GLU A 31 6.610 0.769 -7.726 1.00 0.00 H new ATOM 0 HA GLU A 31 8.651 2.046 -9.451 1.00 0.00 H new ATOM 0 HB2 GLU A 31 8.405 3.126 -7.264 1.00 0.00 H new ATOM 0 HB3 GLU A 31 8.549 1.583 -6.446 1.00 0.00 H new ATOM 0 HG2 GLU A 31 10.645 2.866 -6.335 1.00 0.00 H new ATOM 0 HG3 GLU A 31 10.865 1.347 -7.182 1.00 0.00 H new ATOM 488 N GLY A 32 8.542 -0.949 -8.133 1.00 0.00 N ATOM 489 CA GLY A 32 9.137 -2.269 -8.204 1.00 0.00 C ATOM 490 C GLY A 32 8.755 -3.141 -7.024 1.00 0.00 C ATOM 491 O GLY A 32 8.738 -4.368 -7.130 1.00 0.00 O ATOM 0 H GLY A 32 7.671 -0.900 -7.604 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.825 -2.756 -9.128 1.00 0.00 H new ATOM 0 HA3 GLY A 32 10.222 -2.173 -8.245 1.00 0.00 H new ATOM 495 N TYR A 33 8.447 -2.508 -5.897 1.00 0.00 N ATOM 496 CA TYR A 33 8.064 -3.235 -4.692 1.00 0.00 C ATOM 497 C TYR A 33 6.761 -3.997 -4.908 1.00 0.00 C ATOM 498 O TYR A 33 6.062 -3.784 -5.898 1.00 0.00 O ATOM 499 CB TYR A 33 7.916 -2.269 -3.516 1.00 0.00 C ATOM 500 CG TYR A 33 9.236 -1.801 -2.949 1.00 0.00 C ATOM 501 CD1 TYR A 33 10.034 -0.903 -3.647 1.00 0.00 C ATOM 502 CD2 TYR A 33 9.684 -2.255 -1.716 1.00 0.00 C ATOM 503 CE1 TYR A 33 11.243 -0.473 -3.132 1.00 0.00 C ATOM 504 CE2 TYR A 33 10.890 -1.830 -1.193 1.00 0.00 C ATOM 505 CZ TYR A 33 11.666 -0.939 -1.905 1.00 0.00 C ATOM 506 OH TYR A 33 12.868 -0.513 -1.389 1.00 0.00 O ATOM 0 H TYR A 33 8.455 -1.493 -5.793 1.00 0.00 H new ATOM 0 HA TYR A 33 8.850 -3.955 -4.465 1.00 0.00 H new ATOM 0 HB2 TYR A 33 7.341 -1.401 -3.839 1.00 0.00 H new ATOM 0 HB3 TYR A 33 7.343 -2.755 -2.727 1.00 0.00 H new ATOM 0 HD1 TYR A 33 9.705 -0.535 -4.607 1.00 0.00 H new ATOM 0 HD2 TYR A 33 9.079 -2.953 -1.156 1.00 0.00 H new ATOM 0 HE1 TYR A 33 11.853 0.224 -3.688 1.00 0.00 H new ATOM 0 HE2 TYR A 33 11.223 -2.193 -0.232 1.00 0.00 H new ATOM 0 HH TYR A 33 13.017 -0.935 -0.517 1.00 0.00 H new ATOM 516 N PHE A 34 6.441 -4.887 -3.973 1.00 0.00 N ATOM 517 CA PHE A 34 5.222 -5.685 -4.058 1.00 0.00 C ATOM 518 C PHE A 34 5.161 -6.441 -5.385 1.00 0.00 C ATOM 519 O PHE A 34 4.320 -6.151 -6.238 1.00 0.00 O ATOM 520 CB PHE A 34 3.982 -4.797 -3.904 1.00 0.00 C ATOM 521 CG PHE A 34 4.202 -3.586 -3.041 1.00 0.00 C ATOM 522 CD1 PHE A 34 4.917 -3.681 -1.858 1.00 0.00 C ATOM 523 CD2 PHE A 34 3.694 -2.352 -3.414 1.00 0.00 C ATOM 524 CE1 PHE A 34 5.121 -2.568 -1.064 1.00 0.00 C ATOM 525 CE2 PHE A 34 3.895 -1.237 -2.625 1.00 0.00 C ATOM 526 CZ PHE A 34 4.609 -1.343 -1.449 1.00 0.00 C ATOM 0 H PHE A 34 7.010 -5.074 -3.147 1.00 0.00 H new ATOM 0 HA PHE A 34 5.238 -6.410 -3.244 1.00 0.00 H new ATOM 0 HB2 PHE A 34 3.655 -4.472 -4.892 1.00 0.00 H new ATOM 0 HB3 PHE A 34 3.173 -5.391 -3.480 1.00 0.00 H new ATOM 0 HD1 PHE A 34 5.320 -4.636 -1.553 1.00 0.00 H new ATOM 0 HD2 PHE A 34 3.134 -2.261 -4.333 1.00 0.00 H new ATOM 0 HE1 PHE A 34 5.680 -2.655 -0.144 1.00 0.00 H new ATOM 0 HE2 PHE A 34 3.493 -0.282 -2.928 1.00 0.00 H new ATOM 0 HZ PHE A 34 4.767 -0.471 -0.831 1.00 0.00 H new ATOM 536 N PRO A 35 6.056 -7.424 -5.577 1.00 0.00 N ATOM 537 CA PRO A 35 6.103 -8.222 -6.807 1.00 0.00 C ATOM 538 C PRO A 35 4.801 -8.975 -7.058 1.00 0.00 C ATOM 539 O PRO A 35 4.482 -9.320 -8.196 1.00 0.00 O ATOM 540 CB PRO A 35 7.254 -9.207 -6.564 1.00 0.00 C ATOM 541 CG PRO A 35 7.458 -9.213 -5.087 1.00 0.00 C ATOM 542 CD PRO A 35 7.091 -7.837 -4.615 1.00 0.00 C ATOM 0 HA PRO A 35 6.247 -7.596 -7.688 1.00 0.00 H new ATOM 0 HB2 PRO A 35 7.004 -10.203 -6.931 1.00 0.00 H new ATOM 0 HB3 PRO A 35 8.158 -8.892 -7.085 1.00 0.00 H new ATOM 0 HG2 PRO A 35 6.834 -9.969 -4.610 1.00 0.00 H new ATOM 0 HG3 PRO A 35 8.492 -9.449 -4.837 1.00 0.00 H new ATOM 0 HD2 PRO A 35 6.711 -7.848 -3.593 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.948 -7.163 -4.629 1.00 0.00 H new ATOM 550 N ASP A 36 4.052 -9.231 -5.989 1.00 0.00 N ATOM 551 CA ASP A 36 2.788 -9.944 -6.095 1.00 0.00 C ATOM 552 C ASP A 36 1.617 -9.063 -5.660 1.00 0.00 C ATOM 553 O ASP A 36 0.458 -9.459 -5.778 1.00 0.00 O ATOM 554 CB ASP A 36 2.837 -11.212 -5.242 1.00 0.00 C ATOM 555 CG ASP A 36 1.529 -11.983 -5.263 1.00 0.00 C ATOM 556 OD1 ASP A 36 0.879 -12.020 -6.330 1.00 0.00 O ATOM 557 OD2 ASP A 36 1.156 -12.548 -4.214 1.00 0.00 O ATOM 0 H ASP A 36 4.301 -8.954 -5.040 1.00 0.00 H new ATOM 0 HA ASP A 36 2.634 -10.215 -7.140 1.00 0.00 H new ATOM 0 HB2 ASP A 36 3.640 -11.856 -5.602 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.080 -10.944 -4.214 1.00 0.00 H new ATOM 562 N GLY A 37 1.923 -7.871 -5.151 1.00 0.00 N ATOM 563 CA GLY A 37 0.882 -6.968 -4.705 1.00 0.00 C ATOM 564 C GLY A 37 0.661 -7.051 -3.211 1.00 0.00 C ATOM 565 O GLY A 37 1.005 -8.051 -2.580 1.00 0.00 O ATOM 0 H GLY A 37 2.873 -7.518 -5.041 1.00 0.00 H new ATOM 0 HA2 GLY A 37 1.148 -5.946 -4.976 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -0.048 -7.203 -5.223 1.00 0.00 H new ATOM 569 N VAL A 38 0.088 -6.001 -2.642 1.00 0.00 N ATOM 570 CA VAL A 38 -0.174 -5.961 -1.211 1.00 0.00 C ATOM 571 C VAL A 38 -1.616 -5.568 -0.926 1.00 0.00 C ATOM 572 O VAL A 38 -2.300 -5.003 -1.780 1.00 0.00 O ATOM 573 CB VAL A 38 0.765 -4.977 -0.491 1.00 0.00 C ATOM 574 CG1 VAL A 38 2.170 -5.549 -0.405 1.00 0.00 C ATOM 575 CG2 VAL A 38 0.779 -3.631 -1.199 1.00 0.00 C ATOM 0 H VAL A 38 -0.204 -5.166 -3.149 1.00 0.00 H new ATOM 0 HA VAL A 38 0.008 -6.967 -0.832 1.00 0.00 H new ATOM 0 HB VAL A 38 0.391 -4.826 0.522 1.00 0.00 H new ATOM 0 HG11 VAL A 38 2.821 -4.840 0.107 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.148 -6.487 0.150 1.00 0.00 H new ATOM 0 HG13 VAL A 38 2.551 -5.731 -1.410 1.00 0.00 H new ATOM 0 HG21 VAL A 38 1.449 -2.950 -0.674 1.00 0.00 H new ATOM 0 HG22 VAL A 38 1.126 -3.763 -2.224 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -0.228 -3.214 -1.208 1.00 0.00 H new ATOM 585 N TYR A 39 -2.071 -5.868 0.285 1.00 0.00 N ATOM 586 CA TYR A 39 -3.428 -5.544 0.693 1.00 0.00 C ATOM 587 C TYR A 39 -3.592 -4.034 0.819 1.00 0.00 C ATOM 588 O TYR A 39 -3.471 -3.478 1.910 1.00 0.00 O ATOM 589 CB TYR A 39 -3.749 -6.227 2.023 1.00 0.00 C ATOM 590 CG TYR A 39 -4.869 -7.238 1.932 1.00 0.00 C ATOM 591 CD1 TYR A 39 -4.845 -8.244 0.974 1.00 0.00 C ATOM 592 CD2 TYR A 39 -5.948 -7.187 2.804 1.00 0.00 C ATOM 593 CE1 TYR A 39 -5.867 -9.170 0.887 1.00 0.00 C ATOM 594 CE2 TYR A 39 -6.974 -8.109 2.724 1.00 0.00 C ATOM 595 CZ TYR A 39 -6.929 -9.099 1.765 1.00 0.00 C ATOM 596 OH TYR A 39 -7.948 -10.018 1.683 1.00 0.00 O ATOM 0 H TYR A 39 -1.516 -6.336 1.001 1.00 0.00 H new ATOM 0 HA TYR A 39 -4.123 -5.906 -0.065 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -2.852 -6.724 2.392 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -4.017 -5.467 2.757 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -4.014 -8.303 0.286 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -5.986 -6.414 3.557 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -5.835 -9.945 0.136 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -7.807 -8.055 3.409 1.00 0.00 H new ATOM 0 HH TYR A 39 -8.617 -9.828 2.374 1.00 0.00 H new ATOM 606 N CYS A 40 -3.850 -3.376 -0.307 1.00 0.00 N ATOM 607 CA CYS A 40 -4.012 -1.927 -0.324 1.00 0.00 C ATOM 608 C CYS A 40 -5.470 -1.520 -0.142 1.00 0.00 C ATOM 609 O CYS A 40 -6.382 -2.206 -0.603 1.00 0.00 O ATOM 610 CB CYS A 40 -3.476 -1.350 -1.633 1.00 0.00 C ATOM 611 SG CYS A 40 -1.711 -0.958 -1.599 1.00 0.00 S ATOM 0 H CYS A 40 -3.951 -3.823 -1.218 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.442 -1.524 0.513 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.663 -2.063 -2.436 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -4.034 -0.445 -1.874 1.00 0.00 H new ATOM 0 HG CYS A 40 -1.527 0.252 -2.038 1.00 0.00 H new ATOM 617 N ARG A 41 -5.674 -0.388 0.524 1.00 0.00 N ATOM 618 CA ARG A 41 -7.012 0.137 0.767 1.00 0.00 C ATOM 619 C ARG A 41 -6.939 1.456 1.532 1.00 0.00 C ATOM 620 O ARG A 41 -6.045 1.656 2.354 1.00 0.00 O ATOM 621 CB ARG A 41 -7.864 -0.883 1.537 1.00 0.00 C ATOM 622 CG ARG A 41 -7.695 -0.830 3.050 1.00 0.00 C ATOM 623 CD ARG A 41 -8.720 -1.705 3.756 1.00 0.00 C ATOM 624 NE ARG A 41 -10.059 -1.540 3.194 1.00 0.00 N ATOM 625 CZ ARG A 41 -10.799 -0.446 3.352 1.00 0.00 C ATOM 626 NH1 ARG A 41 -10.343 0.576 4.065 1.00 0.00 N ATOM 627 NH2 ARG A 41 -12.002 -0.373 2.797 1.00 0.00 N ATOM 0 H ARG A 41 -4.923 0.187 0.907 1.00 0.00 H new ATOM 0 HA ARG A 41 -7.486 0.322 -0.197 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -8.914 -0.718 1.295 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.611 -1.885 1.190 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -6.690 -1.157 3.317 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -7.796 0.200 3.393 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -8.420 -2.750 3.678 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -8.739 -1.457 4.817 1.00 0.00 H new ATOM 0 HE ARG A 41 -10.449 -2.309 2.649 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -9.420 0.526 4.496 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -10.916 1.412 4.182 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -12.359 -1.156 2.249 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -12.569 0.466 2.918 1.00 0.00 H new ATOM 641 N LYS A 42 -7.883 2.350 1.261 1.00 0.00 N ATOM 642 CA LYS A 42 -7.923 3.640 1.928 1.00 0.00 C ATOM 643 C LYS A 42 -8.056 3.466 3.435 1.00 0.00 C ATOM 644 O LYS A 42 -8.903 2.712 3.913 1.00 0.00 O ATOM 645 CB LYS A 42 -9.087 4.466 1.386 1.00 0.00 C ATOM 646 CG LYS A 42 -9.212 4.426 -0.131 1.00 0.00 C ATOM 647 CD LYS A 42 -10.588 3.950 -0.566 1.00 0.00 C ATOM 648 CE LYS A 42 -10.959 4.497 -1.936 1.00 0.00 C ATOM 649 NZ LYS A 42 -12.427 4.442 -2.177 1.00 0.00 N ATOM 0 H LYS A 42 -8.630 2.202 0.583 1.00 0.00 H new ATOM 0 HA LYS A 42 -6.988 4.164 1.729 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -10.015 4.103 1.828 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.966 5.501 1.705 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -9.024 5.419 -0.539 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -8.450 3.764 -0.542 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -10.606 2.860 -0.591 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -11.331 4.265 0.166 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -10.616 5.528 -2.020 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -10.443 3.925 -2.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -12.638 4.824 -3.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -12.751 3.455 -2.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -12.919 5.009 -1.457 1.00 0.00 H new ATOM 663 N LEU A 43 -7.208 4.167 4.175 1.00 0.00 N ATOM 664 CA LEU A 43 -7.214 4.097 5.633 1.00 0.00 C ATOM 665 C LEU A 43 -8.625 4.282 6.186 1.00 0.00 C ATOM 666 O LEU A 43 -8.983 3.698 7.210 1.00 0.00 O ATOM 667 CB LEU A 43 -6.277 5.156 6.216 1.00 0.00 C ATOM 668 CG LEU A 43 -4.944 5.316 5.480 1.00 0.00 C ATOM 669 CD1 LEU A 43 -4.076 6.351 6.168 1.00 0.00 C ATOM 670 CD2 LEU A 43 -4.218 3.982 5.396 1.00 0.00 C ATOM 0 H LEU A 43 -6.503 4.794 3.789 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.861 3.108 5.926 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -6.793 6.116 6.215 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -6.072 4.905 7.257 1.00 0.00 H new ATOM 0 HG LEU A 43 -5.151 5.660 4.467 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -3.133 6.451 5.630 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -4.592 7.311 6.176 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.878 6.037 7.193 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -3.273 4.115 4.870 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -4.024 3.609 6.402 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -4.836 3.265 4.856 1.00 0.00 H new ATOM 753 N PHE A 50 -10.970 -4.528 1.068 1.00 0.00 N ATOM 754 CA PHE A 50 -9.560 -4.461 0.686 1.00 0.00 C ATOM 755 C PHE A 50 -9.387 -4.682 -0.816 1.00 0.00 C ATOM 756 O PHE A 50 -10.310 -5.125 -1.498 1.00 0.00 O ATOM 757 CB PHE A 50 -8.751 -5.506 1.461 1.00 0.00 C ATOM 758 CG PHE A 50 -7.918 -4.923 2.567 1.00 0.00 C ATOM 759 CD1 PHE A 50 -6.850 -4.088 2.283 1.00 0.00 C ATOM 760 CD2 PHE A 50 -8.204 -5.214 3.891 1.00 0.00 C ATOM 761 CE1 PHE A 50 -6.082 -3.552 3.300 1.00 0.00 C ATOM 762 CE2 PHE A 50 -7.439 -4.681 4.912 1.00 0.00 C ATOM 763 CZ PHE A 50 -6.378 -3.849 4.616 1.00 0.00 C ATOM 0 HA PHE A 50 -9.191 -3.465 0.932 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -9.435 -6.243 1.882 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -8.099 -6.036 0.767 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -6.615 -3.853 1.256 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -9.033 -5.864 4.128 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -5.252 -2.902 3.066 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -7.671 -4.915 5.940 1.00 0.00 H new ATOM 0 HZ PHE A 50 -5.780 -3.431 5.412 1.00 0.00 H new ATOM 773 N TYR A 51 -8.198 -4.371 -1.324 1.00 0.00 N ATOM 774 CA TYR A 51 -7.910 -4.537 -2.743 1.00 0.00 C ATOM 775 C TYR A 51 -6.406 -4.540 -2.998 1.00 0.00 C ATOM 776 O TYR A 51 -5.675 -3.699 -2.476 1.00 0.00 O ATOM 777 CB TYR A 51 -8.575 -3.422 -3.553 1.00 0.00 C ATOM 778 CG TYR A 51 -9.829 -3.863 -4.275 1.00 0.00 C ATOM 779 CD1 TYR A 51 -9.753 -4.618 -5.440 1.00 0.00 C ATOM 780 CD2 TYR A 51 -11.087 -3.527 -3.793 1.00 0.00 C ATOM 781 CE1 TYR A 51 -10.894 -5.024 -6.103 1.00 0.00 C ATOM 782 CE2 TYR A 51 -12.233 -3.929 -4.450 1.00 0.00 C ATOM 783 CZ TYR A 51 -12.133 -4.677 -5.604 1.00 0.00 C ATOM 784 OH TYR A 51 -13.272 -5.080 -6.260 1.00 0.00 O ATOM 0 H TYR A 51 -7.421 -4.004 -0.775 1.00 0.00 H new ATOM 0 HA TYR A 51 -8.315 -5.498 -3.060 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -8.822 -2.597 -2.885 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -7.861 -3.039 -4.283 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -8.785 -4.892 -5.833 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -11.171 -2.942 -2.889 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -10.817 -5.610 -7.007 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -13.204 -3.659 -4.062 1.00 0.00 H new ATOM 0 HH TYR A 51 -14.060 -4.754 -5.778 1.00 0.00 H new ATOM 794 N ASN A 52 -5.952 -5.492 -3.806 1.00 0.00 N ATOM 795 CA ASN A 52 -4.537 -5.606 -4.135 1.00 0.00 C ATOM 796 C ASN A 52 -4.032 -4.335 -4.810 1.00 0.00 C ATOM 797 O ASN A 52 -4.711 -3.764 -5.665 1.00 0.00 O ATOM 798 CB ASN A 52 -4.302 -6.811 -5.049 1.00 0.00 C ATOM 799 CG ASN A 52 -2.879 -7.327 -4.974 1.00 0.00 C ATOM 800 OD1 ASN A 52 -2.203 -7.174 -3.957 1.00 0.00 O ATOM 801 ND2 ASN A 52 -2.417 -7.944 -6.055 1.00 0.00 N ATOM 0 H ASN A 52 -6.545 -6.196 -4.245 1.00 0.00 H new ATOM 0 HA ASN A 52 -3.983 -5.748 -3.207 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -4.990 -7.611 -4.775 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -4.531 -6.533 -6.078 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.466 -8.314 -6.064 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -3.013 -8.048 -6.876 1.00 0.00 H new ATOM 808 N SER A 53 -2.839 -3.895 -4.422 1.00 0.00 N ATOM 809 CA SER A 53 -2.245 -2.689 -4.990 1.00 0.00 C ATOM 810 C SER A 53 -2.199 -2.768 -6.513 1.00 0.00 C ATOM 811 O SER A 53 -2.283 -1.751 -7.201 1.00 0.00 O ATOM 812 CB SER A 53 -0.835 -2.479 -4.435 1.00 0.00 C ATOM 813 OG SER A 53 0.108 -3.283 -5.122 1.00 0.00 O ATOM 0 H SER A 53 -2.264 -4.356 -3.716 1.00 0.00 H new ATOM 0 HA SER A 53 -2.869 -1.841 -4.708 1.00 0.00 H new ATOM 0 HB2 SER A 53 -0.557 -1.429 -4.526 1.00 0.00 H new ATOM 0 HB3 SER A 53 -0.819 -2.722 -3.372 1.00 0.00 H new ATOM 0 HG SER A 53 1.002 -3.129 -4.750 1.00 0.00 H new ATOM 819 N LYS A 54 -2.066 -3.983 -7.033 1.00 0.00 N ATOM 820 CA LYS A 54 -2.011 -4.196 -8.475 1.00 0.00 C ATOM 821 C LYS A 54 -3.408 -4.143 -9.097 1.00 0.00 C ATOM 822 O LYS A 54 -3.555 -4.228 -10.315 1.00 0.00 O ATOM 823 CB LYS A 54 -1.349 -5.541 -8.786 1.00 0.00 C ATOM 824 CG LYS A 54 -0.017 -5.409 -9.507 1.00 0.00 C ATOM 825 CD LYS A 54 1.137 -5.295 -8.525 1.00 0.00 C ATOM 826 CE LYS A 54 2.397 -5.950 -9.069 1.00 0.00 C ATOM 827 NZ LYS A 54 3.630 -5.267 -8.585 1.00 0.00 N ATOM 0 H LYS A 54 -1.994 -4.836 -6.478 1.00 0.00 H new ATOM 0 HA LYS A 54 -1.415 -3.394 -8.911 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -1.196 -6.086 -7.854 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -2.026 -6.138 -9.397 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.136 -6.274 -10.152 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -0.036 -4.530 -10.152 1.00 0.00 H new ATOM 0 HD2 LYS A 54 1.334 -4.244 -8.314 1.00 0.00 H new ATOM 0 HD3 LYS A 54 0.860 -5.764 -7.581 1.00 0.00 H new ATOM 0 HE2 LYS A 54 2.420 -6.998 -8.769 1.00 0.00 H new ATOM 0 HE3 LYS A 54 2.375 -5.931 -10.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 4.465 -5.711 -9.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 3.596 -4.262 -8.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 3.690 -5.351 -7.550 1.00 0.00 H new ATOM 841 N ARG A 55 -4.432 -4.000 -8.256 1.00 0.00 N ATOM 842 CA ARG A 55 -5.809 -3.937 -8.736 1.00 0.00 C ATOM 843 C ARG A 55 -6.447 -2.583 -8.428 1.00 0.00 C ATOM 844 O ARG A 55 -7.631 -2.373 -8.692 1.00 0.00 O ATOM 845 CB ARG A 55 -6.641 -5.057 -8.109 1.00 0.00 C ATOM 846 CG ARG A 55 -7.695 -5.628 -9.043 1.00 0.00 C ATOM 847 CD ARG A 55 -7.145 -6.782 -9.864 1.00 0.00 C ATOM 848 NE ARG A 55 -8.210 -7.585 -10.462 1.00 0.00 N ATOM 849 CZ ARG A 55 -8.936 -8.473 -9.787 1.00 0.00 C ATOM 850 NH1 ARG A 55 -8.716 -8.676 -8.494 1.00 0.00 N ATOM 851 NH2 ARG A 55 -9.886 -9.160 -10.407 1.00 0.00 N ATOM 0 H ARG A 55 -4.333 -3.926 -7.243 1.00 0.00 H new ATOM 0 HA ARG A 55 -5.788 -4.064 -9.818 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -5.975 -5.860 -7.793 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -7.130 -4.677 -7.212 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -8.551 -5.969 -8.462 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -8.055 -4.844 -9.710 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -6.500 -6.392 -10.651 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -6.526 -7.416 -9.229 1.00 0.00 H new ATOM 0 HE ARG A 55 -8.408 -7.457 -11.454 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -7.987 -8.150 -8.012 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -9.276 -9.358 -7.982 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -10.060 -9.008 -11.400 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -10.443 -9.841 -9.890 1.00 0.00 H new ATOM 865 N ILE A 56 -5.661 -1.667 -7.869 1.00 0.00 N ATOM 866 CA ILE A 56 -6.157 -0.340 -7.531 1.00 0.00 C ATOM 867 C ILE A 56 -5.620 0.707 -8.503 1.00 0.00 C ATOM 868 O ILE A 56 -4.549 0.536 -9.087 1.00 0.00 O ATOM 869 CB ILE A 56 -5.768 0.049 -6.092 1.00 0.00 C ATOM 870 CG1 ILE A 56 -6.361 -0.955 -5.100 1.00 0.00 C ATOM 871 CG2 ILE A 56 -6.237 1.463 -5.771 1.00 0.00 C ATOM 872 CD1 ILE A 56 -6.160 -0.568 -3.652 1.00 0.00 C ATOM 0 H ILE A 56 -4.679 -1.821 -7.641 1.00 0.00 H new ATOM 0 HA ILE A 56 -7.244 -0.371 -7.606 1.00 0.00 H new ATOM 0 HB ILE A 56 -4.682 0.027 -6.005 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -7.429 -1.058 -5.295 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -5.910 -1.932 -5.272 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -5.952 1.718 -4.750 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -5.774 2.166 -6.463 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -7.321 1.518 -5.870 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -6.606 -1.326 -3.008 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -5.093 -0.493 -3.440 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -6.636 0.394 -3.463 1.00 0.00 H new ATOM 884 N ASP A 57 -6.370 1.791 -8.671 1.00 0.00 N ATOM 885 CA ASP A 57 -5.969 2.866 -9.571 1.00 0.00 C ATOM 886 C ASP A 57 -5.733 4.163 -8.804 1.00 0.00 C ATOM 887 O ASP A 57 -6.613 5.021 -8.733 1.00 0.00 O ATOM 888 CB ASP A 57 -7.036 3.082 -10.645 1.00 0.00 C ATOM 889 CG ASP A 57 -6.494 3.801 -11.864 1.00 0.00 C ATOM 890 OD1 ASP A 57 -5.848 4.856 -11.693 1.00 0.00 O ATOM 891 OD2 ASP A 57 -6.714 3.309 -12.991 1.00 0.00 O ATOM 0 H ASP A 57 -7.259 1.948 -8.196 1.00 0.00 H new ATOM 0 HA ASP A 57 -5.034 2.575 -10.049 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -7.443 2.117 -10.947 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.860 3.658 -10.224 1.00 0.00 H new ATOM 896 N PHE A 58 -4.541 4.297 -8.231 1.00 0.00 N ATOM 897 CA PHE A 58 -4.190 5.493 -7.470 1.00 0.00 C ATOM 898 C PHE A 58 -4.327 6.748 -8.327 1.00 0.00 C ATOM 899 O PHE A 58 -4.513 7.849 -7.809 1.00 0.00 O ATOM 900 CB PHE A 58 -2.760 5.383 -6.936 1.00 0.00 C ATOM 901 CG PHE A 58 -2.532 4.181 -6.063 1.00 0.00 C ATOM 902 CD1 PHE A 58 -2.124 2.977 -6.613 1.00 0.00 C ATOM 903 CD2 PHE A 58 -2.722 4.258 -4.693 1.00 0.00 C ATOM 904 CE1 PHE A 58 -1.909 1.871 -5.812 1.00 0.00 C ATOM 905 CE2 PHE A 58 -2.511 3.155 -3.887 1.00 0.00 C ATOM 906 CZ PHE A 58 -2.103 1.959 -4.448 1.00 0.00 C ATOM 0 H PHE A 58 -3.803 3.595 -8.278 1.00 0.00 H new ATOM 0 HA PHE A 58 -4.881 5.571 -6.631 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -2.069 5.346 -7.778 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.523 6.283 -6.369 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -1.972 2.901 -7.680 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -3.039 5.190 -4.250 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -1.589 0.938 -6.253 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -2.665 3.227 -2.820 1.00 0.00 H new ATOM 0 HZ PHE A 58 -1.936 1.096 -3.821 1.00 0.00 H new ATOM 916 N ASP A 59 -4.235 6.572 -9.641 1.00 0.00 N ATOM 917 CA ASP A 59 -4.349 7.688 -10.573 1.00 0.00 C ATOM 918 C ASP A 59 -5.798 8.150 -10.713 1.00 0.00 C ATOM 919 O ASP A 59 -6.064 9.233 -11.235 1.00 0.00 O ATOM 920 CB ASP A 59 -3.794 7.291 -11.943 1.00 0.00 C ATOM 921 CG ASP A 59 -3.692 8.470 -12.890 1.00 0.00 C ATOM 922 OD1 ASP A 59 -3.683 9.622 -12.405 1.00 0.00 O ATOM 923 OD2 ASP A 59 -3.620 8.243 -14.116 1.00 0.00 O ATOM 0 H ASP A 59 -4.082 5.666 -10.085 1.00 0.00 H new ATOM 0 HA ASP A 59 -3.765 8.517 -10.174 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -2.808 6.844 -11.817 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -4.436 6.528 -12.385 1.00 0.00 H new ATOM 928 N LEU A 60 -6.733 7.326 -10.247 1.00 0.00 N ATOM 929 CA LEU A 60 -8.148 7.655 -10.325 1.00 0.00 C ATOM 930 C LEU A 60 -8.639 8.269 -9.018 1.00 0.00 C ATOM 931 O LEU A 60 -9.810 8.136 -8.660 1.00 0.00 O ATOM 932 CB LEU A 60 -8.968 6.406 -10.656 1.00 0.00 C ATOM 933 CG LEU A 60 -8.883 5.942 -12.111 1.00 0.00 C ATOM 934 CD1 LEU A 60 -9.468 4.546 -12.261 1.00 0.00 C ATOM 935 CD2 LEU A 60 -9.600 6.924 -13.025 1.00 0.00 C ATOM 0 H LEU A 60 -6.533 6.426 -9.812 1.00 0.00 H new ATOM 0 HA LEU A 60 -8.280 8.388 -11.121 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -8.638 5.592 -10.011 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -10.013 6.601 -10.413 1.00 0.00 H new ATOM 0 HG LEU A 60 -7.833 5.906 -12.401 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -9.399 4.233 -13.303 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -8.911 3.849 -11.635 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -10.514 4.555 -11.953 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -9.530 6.579 -14.056 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -10.649 6.991 -12.735 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -9.136 7.907 -12.939 1.00 0.00 H new ATOM 1067 N PRO B 68 10.305 1.210 2.107 1.00 0.01 N ATOM 1068 CA PRO B 68 9.068 1.099 2.887 1.00 0.00 C ATOM 1069 C PRO B 68 9.226 0.184 4.099 1.00 0.01 C ATOM 1070 O PRO B 68 10.190 -0.576 4.193 1.00 0.00 O ATOM 1071 CB PRO B 68 8.068 0.502 1.894 1.00 0.01 C ATOM 1072 CG PRO B 68 8.907 -0.216 0.895 1.00 0.01 C ATOM 1073 CD PRO B 68 10.180 0.577 0.782 1.00 0.00 C ATOM 0 HA PRO B 68 8.759 2.061 3.295 1.00 0.00 H new ATOM 0 HB2 PRO B 68 7.375 -0.178 2.390 1.00 0.01 H new ATOM 0 HB3 PRO B 68 7.468 1.279 1.421 1.00 0.01 H new ATOM 0 HG2 PRO B 68 9.110 -1.237 1.217 1.00 0.01 H new ATOM 0 HG3 PRO B 68 8.400 -0.280 -0.068 1.00 0.01 H new ATOM 0 HD2 PRO B 68 11.034 -0.063 0.560 1.00 0.00 H new ATOM 0 HD3 PRO B 68 10.122 1.319 -0.014 1.00 0.00 H new ATOM 1081 N PRO B 69 8.275 0.245 5.048 1.00 0.01 N ATOM 1082 CA PRO B 69 8.311 -0.582 6.257 1.00 0.01 C ATOM 1083 C PRO B 69 8.180 -2.066 5.948 1.00 0.01 C ATOM 1084 O PRO B 69 8.069 -2.465 4.789 1.00 0.01 O ATOM 1085 CB PRO B 69 7.104 -0.103 7.070 1.00 0.01 C ATOM 1086 CG PRO B 69 6.202 0.546 6.079 1.00 0.00 C ATOM 1087 CD PRO B 69 7.091 1.122 5.012 1.00 0.01 C ATOM 0 HA PRO B 69 9.260 -0.478 6.783 1.00 0.01 H new ATOM 0 HB2 PRO B 69 6.608 -0.936 7.568 1.00 0.01 H new ATOM 0 HB3 PRO B 69 7.406 0.599 7.847 1.00 0.01 H new ATOM 0 HG2 PRO B 69 5.505 -0.177 5.656 1.00 0.00 H new ATOM 0 HG3 PRO B 69 5.604 1.326 6.550 1.00 0.00 H new ATOM 0 HD2 PRO B 69 6.608 1.107 4.035 1.00 0.01 H new ATOM 0 HD3 PRO B 69 7.352 2.159 5.222 1.00 0.01 H new ATOM 1095 N GLY B 70 8.191 -2.879 6.996 1.00 0.44 N ATOM 1096 CA GLY B 70 8.069 -4.312 6.826 1.00 0.65 C ATOM 1097 C GLY B 70 9.314 -4.932 6.227 1.00 0.50 C ATOM 1098 O GLY B 70 9.998 -5.715 6.883 1.00 0.56 O ATOM 0 H GLY B 70 8.283 -2.570 7.964 1.00 0.44 H new ATOM 0 HA2 GLY B 70 7.866 -4.773 7.792 1.00 0.65 H new ATOM 0 HA3 GLY B 70 7.215 -4.527 6.184 1.00 0.65 H new