USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=13 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 -158:sc= -1.67 (180deg=-1.99) USER MOD Set 1.2: A 40 CYS SG : rot -110:sc= -1.81 USER MOD Set 2.1: A 26 GLN : amide:sc= 0.304 X(o=1.5,f=1.1) USER MOD Set 2.2: A 30 SER OG : rot 68:sc= 1.15 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot -22:sc= -0.745 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot -167:sc= 1.17 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.00994 USER MOD Single : A 22 SER OG : rot 90:sc= 1.18 USER MOD Single : A 24 GLN : amide:sc= 0.118 K(o=0.12,f=-1.2!) USER MOD Single : A 27 THR OG1 : rot 71:sc= 0.413 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= -0.0262 K(o=-0.026,f=-6!) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -159:sc= -0.265 (180deg=-0.395) USER MOD ----------------------------------------------------------------- ATOM 15 N VAL A 2 -4.986 11.538 -0.440 1.00 0.00 N ATOM 16 CA VAL A 2 -5.614 10.289 -0.036 1.00 0.00 C ATOM 17 C VAL A 2 -4.570 9.202 0.200 1.00 0.00 C ATOM 18 O VAL A 2 -3.969 8.689 -0.744 1.00 0.00 O ATOM 19 CB VAL A 2 -6.624 9.798 -1.092 1.00 0.00 C ATOM 20 CG1 VAL A 2 -7.358 8.558 -0.602 1.00 0.00 C ATOM 21 CG2 VAL A 2 -7.610 10.902 -1.444 1.00 0.00 C ATOM 0 HA VAL A 2 -6.145 10.488 0.895 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.072 9.531 -1.993 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.065 8.229 -1.363 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.639 7.762 -0.407 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.896 8.793 0.316 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.315 10.536 -2.191 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.154 11.203 -0.549 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.069 11.759 -1.845 1.00 0.00 H new ATOM 31 N MET A 3 -4.361 8.855 1.465 1.00 0.00 N ATOM 32 CA MET A 3 -3.394 7.825 1.825 1.00 0.00 C ATOM 33 C MET A 3 -3.967 6.435 1.573 1.00 0.00 C ATOM 34 O MET A 3 -5.181 6.267 1.463 1.00 0.00 O ATOM 35 CB MET A 3 -2.991 7.966 3.294 1.00 0.00 C ATOM 36 CG MET A 3 -2.276 9.271 3.607 1.00 0.00 C ATOM 37 SD MET A 3 -2.320 9.684 5.362 1.00 0.00 S ATOM 38 CE MET A 3 -0.967 10.852 5.468 1.00 0.00 C ATOM 0 H MET A 3 -4.848 9.272 2.258 1.00 0.00 H new ATOM 0 HA MET A 3 -2.510 7.954 1.200 1.00 0.00 H new ATOM 0 HB2 MET A 3 -3.883 7.892 3.915 1.00 0.00 H new ATOM 0 HB3 MET A 3 -2.343 7.132 3.566 1.00 0.00 H new ATOM 0 HG2 MET A 3 -1.239 9.200 3.280 1.00 0.00 H new ATOM 0 HG3 MET A 3 -2.735 10.078 3.036 1.00 0.00 H new ATOM 0 HE1 MET A 3 -0.867 11.200 6.496 1.00 0.00 H new ATOM 0 HE2 MET A 3 -0.042 10.366 5.157 1.00 0.00 H new ATOM 0 HE3 MET A 3 -1.168 11.701 4.815 1.00 0.00 H new ATOM 48 N TRP A 4 -3.089 5.442 1.478 1.00 0.00 N ATOM 49 CA TRP A 4 -3.521 4.071 1.232 1.00 0.00 C ATOM 50 C TRP A 4 -2.648 3.066 1.976 1.00 0.00 C ATOM 51 O TRP A 4 -1.453 2.947 1.706 1.00 0.00 O ATOM 52 CB TRP A 4 -3.493 3.765 -0.264 1.00 0.00 C ATOM 53 CG TRP A 4 -4.555 4.483 -1.037 1.00 0.00 C ATOM 54 CD1 TRP A 4 -4.568 5.802 -1.382 1.00 0.00 C ATOM 55 CD2 TRP A 4 -5.761 3.917 -1.559 1.00 0.00 C ATOM 56 NE1 TRP A 4 -5.709 6.093 -2.090 1.00 0.00 N ATOM 57 CE2 TRP A 4 -6.459 4.952 -2.212 1.00 0.00 C ATOM 58 CE3 TRP A 4 -6.319 2.637 -1.539 1.00 0.00 C ATOM 59 CZ2 TRP A 4 -7.684 4.743 -2.838 1.00 0.00 C ATOM 60 CZ3 TRP A 4 -7.535 2.432 -2.161 1.00 0.00 C ATOM 61 CH2 TRP A 4 -8.206 3.479 -2.803 1.00 0.00 C ATOM 0 H TRP A 4 -2.080 5.560 1.567 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.541 3.978 1.604 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.516 4.036 -0.665 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -3.611 2.691 -0.410 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -3.794 6.514 -1.135 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.958 7.009 -2.464 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.809 1.822 -1.046 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -8.204 5.550 -3.334 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -7.976 1.446 -2.152 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -9.155 3.285 -3.280 1.00 0.00 H new ATOM 72 N GLU A 5 -3.260 2.336 2.901 1.00 0.00 N ATOM 73 CA GLU A 5 -2.548 1.328 3.679 1.00 0.00 C ATOM 74 C GLU A 5 -2.134 0.162 2.787 1.00 0.00 C ATOM 75 O GLU A 5 -2.631 0.022 1.671 1.00 0.00 O ATOM 76 CB GLU A 5 -3.428 0.824 4.826 1.00 0.00 C ATOM 77 CG GLU A 5 -2.964 1.288 6.197 1.00 0.00 C ATOM 78 CD GLU A 5 -4.120 1.646 7.111 1.00 0.00 C ATOM 79 OE1 GLU A 5 -5.244 1.157 6.868 1.00 0.00 O ATOM 80 OE2 GLU A 5 -3.901 2.415 8.071 1.00 0.00 O ATOM 0 H GLU A 5 -4.250 2.423 3.131 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.651 1.784 4.097 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.451 1.163 4.664 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.446 -0.266 4.807 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.368 0.502 6.661 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.313 2.155 6.083 1.00 0.00 H new ATOM 87 N TYR A 6 -1.230 -0.674 3.285 1.00 0.00 N ATOM 88 CA TYR A 6 -0.765 -1.831 2.525 1.00 0.00 C ATOM 89 C TYR A 6 -0.273 -2.938 3.455 1.00 0.00 C ATOM 90 O TYR A 6 0.496 -2.687 4.385 1.00 0.00 O ATOM 91 CB TYR A 6 0.338 -1.428 1.534 1.00 0.00 C ATOM 92 CG TYR A 6 1.741 -1.458 2.107 1.00 0.00 C ATOM 93 CD1 TYR A 6 2.423 -2.659 2.256 1.00 0.00 C ATOM 94 CD2 TYR A 6 2.383 -0.287 2.492 1.00 0.00 C ATOM 95 CE1 TYR A 6 3.704 -2.693 2.775 1.00 0.00 C ATOM 96 CE2 TYR A 6 3.665 -0.314 3.010 1.00 0.00 C ATOM 97 CZ TYR A 6 4.319 -1.520 3.149 1.00 0.00 C ATOM 98 OH TYR A 6 5.595 -1.550 3.665 1.00 0.00 O ATOM 0 H TYR A 6 -0.805 -0.574 4.207 1.00 0.00 H new ATOM 0 HA TYR A 6 -1.611 -2.218 1.957 1.00 0.00 H new ATOM 0 HB2 TYR A 6 0.297 -2.095 0.673 1.00 0.00 H new ATOM 0 HB3 TYR A 6 0.130 -0.422 1.168 1.00 0.00 H new ATOM 0 HD1 TYR A 6 1.945 -3.581 1.962 1.00 0.00 H new ATOM 0 HD2 TYR A 6 1.873 0.659 2.385 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.220 -3.635 2.886 1.00 0.00 H new ATOM 0 HE2 TYR A 6 4.151 0.604 3.304 1.00 0.00 H new ATOM 0 HH TYR A 6 5.783 -2.443 4.022 1.00 0.00 H new ATOM 108 N LYS A 7 -0.716 -4.161 3.190 1.00 0.00 N ATOM 109 CA LYS A 7 -0.320 -5.311 3.989 1.00 0.00 C ATOM 110 C LYS A 7 0.285 -6.391 3.099 1.00 0.00 C ATOM 111 O LYS A 7 -0.328 -6.819 2.121 1.00 0.00 O ATOM 112 CB LYS A 7 -1.523 -5.872 4.752 1.00 0.00 C ATOM 113 CG LYS A 7 -1.201 -7.110 5.574 1.00 0.00 C ATOM 114 CD LYS A 7 -2.464 -7.852 5.983 1.00 0.00 C ATOM 115 CE LYS A 7 -2.998 -7.353 7.317 1.00 0.00 C ATOM 116 NZ LYS A 7 -4.472 -7.146 7.282 1.00 0.00 N ATOM 0 H LYS A 7 -1.353 -4.381 2.424 1.00 0.00 H new ATOM 0 HA LYS A 7 0.431 -4.988 4.710 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.915 -5.099 5.413 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.313 -6.114 4.041 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.558 -7.774 4.996 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.643 -6.822 6.465 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.227 -7.725 5.215 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.254 -8.919 6.051 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.751 -8.071 8.099 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.506 -6.416 7.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.797 -6.806 8.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.706 -6.442 6.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.944 -8.046 7.058 1.00 0.00 H new ATOM 130 N TRP A 8 1.494 -6.824 3.440 1.00 0.00 N ATOM 131 CA TRP A 8 2.183 -7.850 2.667 1.00 0.00 C ATOM 132 C TRP A 8 1.340 -9.117 2.560 1.00 0.00 C ATOM 133 O TRP A 8 1.191 -9.686 1.479 1.00 0.00 O ATOM 134 CB TRP A 8 3.534 -8.172 3.305 1.00 0.00 C ATOM 135 CG TRP A 8 4.556 -7.093 3.109 1.00 0.00 C ATOM 136 CD1 TRP A 8 5.160 -6.348 4.081 1.00 0.00 C ATOM 137 CD2 TRP A 8 5.092 -6.636 1.861 1.00 0.00 C ATOM 138 NE1 TRP A 8 6.039 -5.458 3.514 1.00 0.00 N ATOM 139 CE2 TRP A 8 6.017 -5.616 2.154 1.00 0.00 C ATOM 140 CE3 TRP A 8 4.882 -6.991 0.525 1.00 0.00 C ATOM 141 CZ2 TRP A 8 6.729 -4.948 1.161 1.00 0.00 C ATOM 142 CZ3 TRP A 8 5.590 -6.327 -0.460 1.00 0.00 C ATOM 143 CH2 TRP A 8 6.505 -5.317 -0.137 1.00 0.00 C ATOM 0 H TRP A 8 2.016 -6.481 4.246 1.00 0.00 H new ATOM 0 HA TRP A 8 2.345 -7.463 1.661 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.393 -8.339 4.373 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.914 -9.103 2.884 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.974 -6.445 5.140 1.00 0.00 H new ATOM 0 HE1 TRP A 8 6.615 -4.788 4.023 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.180 -7.770 0.267 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.433 -4.167 1.407 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 5.435 -6.592 -1.496 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.045 -4.819 -0.929 1.00 0.00 H new ATOM 154 N GLU A 9 0.789 -9.553 3.687 1.00 0.00 N ATOM 155 CA GLU A 9 -0.040 -10.752 3.718 1.00 0.00 C ATOM 156 C GLU A 9 -1.521 -10.387 3.738 1.00 0.00 C ATOM 157 O GLU A 9 -1.882 -9.211 3.677 1.00 0.00 O ATOM 158 CB GLU A 9 0.307 -11.606 4.938 1.00 0.00 C ATOM 159 CG GLU A 9 1.325 -12.697 4.647 1.00 0.00 C ATOM 160 CD GLU A 9 2.737 -12.158 4.526 1.00 0.00 C ATOM 161 OE1 GLU A 9 2.976 -11.312 3.640 1.00 0.00 O ATOM 162 OE2 GLU A 9 3.604 -12.583 5.319 1.00 0.00 O ATOM 0 H GLU A 9 0.901 -9.094 4.591 1.00 0.00 H new ATOM 0 HA GLU A 9 0.161 -11.328 2.814 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.695 -10.960 5.725 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.605 -12.064 5.322 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.291 -13.442 5.442 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.053 -13.205 3.722 1.00 0.00 H new ATOM 226 N GLU A 15 1.425 -7.491 9.239 1.00 0.00 N ATOM 227 CA GLU A 15 1.838 -6.117 9.484 1.00 0.00 C ATOM 228 C GLU A 15 0.935 -5.141 8.741 1.00 0.00 C ATOM 229 O GLU A 15 0.589 -5.356 7.580 1.00 0.00 O ATOM 230 CB GLU A 15 3.292 -5.906 9.054 1.00 0.00 C ATOM 231 CG GLU A 15 4.200 -7.089 9.354 1.00 0.00 C ATOM 232 CD GLU A 15 5.671 -6.746 9.222 1.00 0.00 C ATOM 233 OE1 GLU A 15 6.094 -5.715 9.786 1.00 0.00 O ATOM 234 OE2 GLU A 15 6.400 -7.508 8.554 1.00 0.00 O ATOM 0 HA GLU A 15 1.754 -5.928 10.554 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.318 -5.702 7.984 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.685 -5.022 9.556 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.004 -7.445 10.365 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.960 -7.907 8.675 1.00 0.00 H new ATOM 241 N LEU A 16 0.558 -4.069 9.423 1.00 0.00 N ATOM 242 CA LEU A 16 -0.307 -3.052 8.837 1.00 0.00 C ATOM 243 C LEU A 16 0.461 -1.758 8.588 1.00 0.00 C ATOM 244 O LEU A 16 0.803 -1.037 9.525 1.00 0.00 O ATOM 245 CB LEU A 16 -1.504 -2.782 9.752 1.00 0.00 C ATOM 246 CG LEU A 16 -2.854 -2.679 9.039 1.00 0.00 C ATOM 247 CD1 LEU A 16 -2.887 -1.457 8.134 1.00 0.00 C ATOM 248 CD2 LEU A 16 -3.137 -3.946 8.244 1.00 0.00 C ATOM 0 H LEU A 16 0.838 -3.880 10.385 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.668 -3.427 7.879 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.562 -3.579 10.494 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.325 -1.854 10.295 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.634 -2.568 9.792 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.854 -1.400 7.635 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.733 -0.558 8.731 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.098 -1.536 7.387 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.101 -3.854 7.744 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.354 -4.091 7.499 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.158 -4.802 8.919 1.00 0.00 H new ATOM 260 N TYR A 17 0.728 -1.473 7.319 1.00 0.00 N ATOM 261 CA TYR A 17 1.453 -0.267 6.941 1.00 0.00 C ATOM 262 C TYR A 17 0.719 0.473 5.826 1.00 0.00 C ATOM 263 O TYR A 17 -0.454 0.212 5.564 1.00 0.00 O ATOM 264 CB TYR A 17 2.871 -0.624 6.485 1.00 0.00 C ATOM 265 CG TYR A 17 3.684 -1.347 7.532 1.00 0.00 C ATOM 266 CD1 TYR A 17 3.992 -0.737 8.741 1.00 0.00 C ATOM 267 CD2 TYR A 17 4.151 -2.635 7.308 1.00 0.00 C ATOM 268 CE1 TYR A 17 4.742 -1.392 9.698 1.00 0.00 C ATOM 269 CE2 TYR A 17 4.903 -3.297 8.260 1.00 0.00 C ATOM 270 CZ TYR A 17 5.195 -2.671 9.453 1.00 0.00 C ATOM 271 OH TYR A 17 5.943 -3.325 10.405 1.00 0.00 O ATOM 0 H TYR A 17 0.452 -2.062 6.533 1.00 0.00 H new ATOM 0 HA TYR A 17 1.513 0.386 7.812 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.810 -1.246 5.592 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.392 0.290 6.201 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.640 0.265 8.936 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.923 -3.128 6.374 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.973 -0.905 10.634 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.260 -4.299 8.070 1.00 0.00 H new ATOM 0 HH TYR A 17 6.358 -4.118 10.007 1.00 0.00 H new ATOM 281 N GLY A 18 1.421 1.387 5.166 1.00 0.00 N ATOM 282 CA GLY A 18 0.831 2.140 4.084 1.00 0.00 C ATOM 283 C GLY A 18 0.148 3.429 4.516 1.00 0.00 C ATOM 284 O GLY A 18 -0.784 3.876 3.850 1.00 0.00 O ATOM 0 H GLY A 18 2.394 1.618 5.365 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.608 2.380 3.358 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.102 1.510 3.574 1.00 0.00 H new ATOM 288 N PRO A 19 0.586 4.078 5.613 1.00 0.00 N ATOM 289 CA PRO A 19 -0.018 5.331 6.062 1.00 0.00 C ATOM 290 C PRO A 19 0.532 6.535 5.299 1.00 0.00 C ATOM 291 O PRO A 19 0.539 7.656 5.807 1.00 0.00 O ATOM 292 CB PRO A 19 0.395 5.396 7.528 1.00 0.00 C ATOM 293 CG PRO A 19 1.731 4.739 7.557 1.00 0.00 C ATOM 294 CD PRO A 19 1.698 3.666 6.496 1.00 0.00 C ATOM 0 HA PRO A 19 -1.096 5.358 5.902 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.449 6.426 7.882 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.319 4.876 8.167 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.523 5.460 7.356 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.932 4.309 8.538 1.00 0.00 H new ATOM 0 HD2 PRO A 19 2.641 3.611 5.953 1.00 0.00 H new ATOM 0 HD3 PRO A 19 1.522 2.681 6.928 1.00 0.00 H new ATOM 302 N PHE A 20 1.003 6.288 4.078 1.00 0.00 N ATOM 303 CA PHE A 20 1.569 7.336 3.239 1.00 0.00 C ATOM 304 C PHE A 20 0.549 7.825 2.218 1.00 0.00 C ATOM 305 O PHE A 20 -0.482 7.188 2.000 1.00 0.00 O ATOM 306 CB PHE A 20 2.818 6.817 2.523 1.00 0.00 C ATOM 307 CG PHE A 20 3.549 5.748 3.286 1.00 0.00 C ATOM 308 CD1 PHE A 20 3.177 4.418 3.166 1.00 0.00 C ATOM 309 CD2 PHE A 20 4.603 6.072 4.126 1.00 0.00 C ATOM 310 CE1 PHE A 20 3.845 3.432 3.867 1.00 0.00 C ATOM 311 CE2 PHE A 20 5.272 5.091 4.830 1.00 0.00 C ATOM 312 CZ PHE A 20 4.893 3.770 4.700 1.00 0.00 C ATOM 0 H PHE A 20 1.002 5.363 3.648 1.00 0.00 H new ATOM 0 HA PHE A 20 1.844 8.175 3.878 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.530 6.424 1.548 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.496 7.651 2.343 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.356 4.149 2.518 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.904 7.104 4.231 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.548 2.399 3.763 1.00 0.00 H new ATOM 0 HE2 PHE A 20 6.091 5.357 5.482 1.00 0.00 H new ATOM 0 HZ PHE A 20 5.416 3.001 5.250 1.00 0.00 H new ATOM 322 N THR A 21 0.846 8.958 1.593 1.00 0.00 N ATOM 323 CA THR A 21 -0.044 9.532 0.591 1.00 0.00 C ATOM 324 C THR A 21 -0.071 8.672 -0.665 1.00 0.00 C ATOM 325 O THR A 21 0.917 8.018 -1.000 1.00 0.00 O ATOM 326 CB THR A 21 0.404 10.952 0.238 1.00 0.00 C ATOM 327 OG1 THR A 21 1.796 10.990 -0.019 1.00 0.00 O ATOM 328 CG2 THR A 21 0.111 11.961 1.328 1.00 0.00 C ATOM 0 H THR A 21 1.695 9.497 1.762 1.00 0.00 H new ATOM 0 HA THR A 21 -1.050 9.567 1.009 1.00 0.00 H new ATOM 0 HB THR A 21 -0.169 11.223 -0.649 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.062 11.906 -0.244 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.454 12.947 1.013 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.962 11.993 1.515 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.630 11.671 2.241 1.00 0.00 H new ATOM 336 N SER A 22 -1.205 8.682 -1.364 1.00 0.00 N ATOM 337 CA SER A 22 -1.351 7.907 -2.594 1.00 0.00 C ATOM 338 C SER A 22 -0.136 8.112 -3.491 1.00 0.00 C ATOM 339 O SER A 22 0.258 7.220 -4.243 1.00 0.00 O ATOM 340 CB SER A 22 -2.627 8.318 -3.335 1.00 0.00 C ATOM 341 OG SER A 22 -3.512 7.220 -3.475 1.00 0.00 O ATOM 0 H SER A 22 -2.033 9.216 -1.100 1.00 0.00 H new ATOM 0 HA SER A 22 -1.423 6.851 -2.333 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.123 9.122 -2.792 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.370 8.709 -4.319 1.00 0.00 H new ATOM 0 HG SER A 22 -4.113 7.183 -2.702 1.00 0.00 H new ATOM 347 N ALA A 23 0.459 9.294 -3.387 1.00 0.00 N ATOM 348 CA ALA A 23 1.639 9.635 -4.164 1.00 0.00 C ATOM 349 C ALA A 23 2.803 8.721 -3.798 1.00 0.00 C ATOM 350 O ALA A 23 3.451 8.139 -4.669 1.00 0.00 O ATOM 351 CB ALA A 23 2.010 11.088 -3.923 1.00 0.00 C ATOM 0 H ALA A 23 0.138 10.037 -2.766 1.00 0.00 H new ATOM 0 HA ALA A 23 1.417 9.496 -5.222 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.895 11.339 -4.507 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.182 11.730 -4.224 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.219 11.239 -2.864 1.00 0.00 H new ATOM 357 N GLN A 24 3.061 8.599 -2.500 1.00 0.00 N ATOM 358 CA GLN A 24 4.143 7.756 -2.010 1.00 0.00 C ATOM 359 C GLN A 24 3.862 6.289 -2.305 1.00 0.00 C ATOM 360 O GLN A 24 4.770 5.519 -2.619 1.00 0.00 O ATOM 361 CB GLN A 24 4.338 7.960 -0.507 1.00 0.00 C ATOM 362 CG GLN A 24 5.633 7.364 0.021 1.00 0.00 C ATOM 363 CD GLN A 24 6.811 8.307 -0.125 1.00 0.00 C ATOM 364 OE1 GLN A 24 6.671 9.522 0.010 1.00 0.00 O ATOM 365 NE2 GLN A 24 7.983 7.747 -0.404 1.00 0.00 N ATOM 0 H GLN A 24 2.534 9.075 -1.768 1.00 0.00 H new ATOM 0 HA GLN A 24 5.058 8.044 -2.528 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.322 9.028 -0.288 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.498 7.513 0.025 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.507 7.105 1.072 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.846 6.437 -0.512 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.053 6.735 -0.507 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.813 8.329 -0.515 1.00 0.00 H new ATOM 374 N MET A 25 2.595 5.914 -2.205 1.00 0.00 N ATOM 375 CA MET A 25 2.181 4.541 -2.464 1.00 0.00 C ATOM 376 C MET A 25 2.368 4.195 -3.936 1.00 0.00 C ATOM 377 O MET A 25 2.873 3.124 -4.275 1.00 0.00 O ATOM 378 CB MET A 25 0.721 4.337 -2.058 1.00 0.00 C ATOM 379 CG MET A 25 0.525 4.142 -0.564 1.00 0.00 C ATOM 380 SD MET A 25 1.430 2.722 0.080 1.00 0.00 S ATOM 381 CE MET A 25 1.005 1.470 -1.129 1.00 0.00 C ATOM 0 H MET A 25 1.834 6.542 -1.946 1.00 0.00 H new ATOM 0 HA MET A 25 2.806 3.877 -1.867 1.00 0.00 H new ATOM 0 HB2 MET A 25 0.139 5.199 -2.383 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.325 3.469 -2.584 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.848 5.041 -0.039 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.537 4.015 -0.355 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.143 0.481 -0.692 1.00 0.00 H new ATOM 0 HE2 MET A 25 -0.036 1.592 -1.429 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.649 1.574 -2.002 1.00 0.00 H new ATOM 391 N GLN A 26 1.964 5.113 -4.809 1.00 0.00 N ATOM 392 CA GLN A 26 2.094 4.909 -6.246 1.00 0.00 C ATOM 393 C GLN A 26 3.551 4.661 -6.621 1.00 0.00 C ATOM 394 O GLN A 26 3.849 3.836 -7.482 1.00 0.00 O ATOM 395 CB GLN A 26 1.552 6.123 -7.005 1.00 0.00 C ATOM 396 CG GLN A 26 0.290 5.830 -7.800 1.00 0.00 C ATOM 397 CD GLN A 26 0.559 4.980 -9.027 1.00 0.00 C ATOM 398 OE1 GLN A 26 1.280 5.391 -9.936 1.00 0.00 O ATOM 399 NE2 GLN A 26 -0.020 3.785 -9.057 1.00 0.00 N ATOM 0 H GLN A 26 1.544 6.005 -4.546 1.00 0.00 H new ATOM 0 HA GLN A 26 1.510 4.031 -6.524 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.346 6.923 -6.294 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.322 6.490 -7.684 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.429 5.319 -7.159 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.168 6.770 -8.107 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -0.610 3.485 -8.281 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.126 3.168 -9.856 1.00 0.00 H new ATOM 408 N THR A 27 4.455 5.381 -5.963 1.00 0.00 N ATOM 409 CA THR A 27 5.882 5.237 -6.222 1.00 0.00 C ATOM 410 C THR A 27 6.345 3.813 -5.929 1.00 0.00 C ATOM 411 O THR A 27 6.883 3.133 -6.802 1.00 0.00 O ATOM 412 CB THR A 27 6.679 6.231 -5.377 1.00 0.00 C ATOM 413 OG1 THR A 27 6.259 7.559 -5.634 1.00 0.00 O ATOM 414 CG2 THR A 27 8.171 6.167 -5.625 1.00 0.00 C ATOM 0 H THR A 27 4.224 6.070 -5.247 1.00 0.00 H new ATOM 0 HA THR A 27 6.058 5.448 -7.277 1.00 0.00 H new ATOM 0 HB THR A 27 6.486 5.948 -4.342 1.00 0.00 H new ATOM 0 HG1 THR A 27 5.364 7.697 -5.259 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.676 6.898 -4.994 1.00 0.00 H new ATOM 0 HG22 THR A 27 8.537 5.168 -5.388 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.376 6.389 -6.672 1.00 0.00 H new ATOM 422 N TRP A 28 6.129 3.369 -4.694 1.00 0.00 N ATOM 423 CA TRP A 28 6.521 2.027 -4.283 1.00 0.00 C ATOM 424 C TRP A 28 5.778 0.968 -5.093 1.00 0.00 C ATOM 425 O TRP A 28 6.374 -0.003 -5.559 1.00 0.00 O ATOM 426 CB TRP A 28 6.241 1.832 -2.794 1.00 0.00 C ATOM 427 CG TRP A 28 7.210 2.551 -1.905 1.00 0.00 C ATOM 428 CD1 TRP A 28 8.571 2.572 -2.021 1.00 0.00 C ATOM 429 CD2 TRP A 28 6.891 3.353 -0.763 1.00 0.00 C ATOM 430 NE1 TRP A 28 9.117 3.340 -1.019 1.00 0.00 N ATOM 431 CE2 TRP A 28 8.105 3.829 -0.234 1.00 0.00 C ATOM 432 CE3 TRP A 28 5.695 3.715 -0.138 1.00 0.00 C ATOM 433 CZ2 TRP A 28 8.156 4.648 0.892 1.00 0.00 C ATOM 434 CZ3 TRP A 28 5.747 4.527 0.979 1.00 0.00 C ATOM 435 CH2 TRP A 28 6.970 4.987 1.483 1.00 0.00 C ATOM 0 H TRP A 28 5.684 3.921 -3.961 1.00 0.00 H new ATOM 0 HA TRP A 28 7.589 1.914 -4.467 1.00 0.00 H new ATOM 0 HB2 TRP A 28 5.231 2.179 -2.574 1.00 0.00 H new ATOM 0 HB3 TRP A 28 6.270 0.767 -2.563 1.00 0.00 H new ATOM 0 HD1 TRP A 28 9.135 2.061 -2.787 1.00 0.00 H new ATOM 0 HE1 TRP A 28 10.112 3.517 -0.882 1.00 0.00 H new ATOM 0 HE3 TRP A 28 4.747 3.367 -0.521 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 9.098 5.002 1.284 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 4.829 4.812 1.472 1.00 0.00 H new ATOM 0 HH2 TRP A 28 6.977 5.622 2.356 1.00 0.00 H new ATOM 446 N VAL A 29 4.474 1.163 -5.251 1.00 0.00 N ATOM 447 CA VAL A 29 3.644 0.227 -5.999 1.00 0.00 C ATOM 448 C VAL A 29 4.029 0.203 -7.476 1.00 0.00 C ATOM 449 O VAL A 29 3.965 -0.840 -8.126 1.00 0.00 O ATOM 450 CB VAL A 29 2.149 0.584 -5.867 1.00 0.00 C ATOM 451 CG1 VAL A 29 1.285 -0.405 -6.633 1.00 0.00 C ATOM 452 CG2 VAL A 29 1.741 0.631 -4.402 1.00 0.00 C ATOM 0 H VAL A 29 3.968 1.963 -4.870 1.00 0.00 H new ATOM 0 HA VAL A 29 3.814 -0.762 -5.574 1.00 0.00 H new ATOM 0 HB VAL A 29 1.995 1.572 -6.301 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.235 -0.132 -6.524 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.558 -0.385 -7.688 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.442 -1.408 -6.236 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.683 0.884 -4.327 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.914 -0.343 -3.945 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.333 1.386 -3.884 1.00 0.00 H new ATOM 462 N SER A 30 4.423 1.359 -7.999 1.00 0.00 N ATOM 463 CA SER A 30 4.813 1.468 -9.402 1.00 0.00 C ATOM 464 C SER A 30 6.299 1.176 -9.588 1.00 0.00 C ATOM 465 O SER A 30 6.705 0.604 -10.600 1.00 0.00 O ATOM 466 CB SER A 30 4.488 2.865 -9.937 1.00 0.00 C ATOM 467 OG SER A 30 3.107 3.153 -9.805 1.00 0.00 O ATOM 0 H SER A 30 4.481 2.232 -7.475 1.00 0.00 H new ATOM 0 HA SER A 30 4.245 0.726 -9.964 1.00 0.00 H new ATOM 0 HB2 SER A 30 5.071 3.610 -9.396 1.00 0.00 H new ATOM 0 HB3 SER A 30 4.778 2.933 -10.985 1.00 0.00 H new ATOM 0 HG SER A 30 2.879 3.233 -8.855 1.00 0.00 H new ATOM 473 N GLU A 31 7.108 1.575 -8.610 1.00 0.00 N ATOM 474 CA GLU A 31 8.551 1.356 -8.674 1.00 0.00 C ATOM 475 C GLU A 31 8.874 -0.122 -8.878 1.00 0.00 C ATOM 476 O GLU A 31 9.890 -0.467 -9.480 1.00 0.00 O ATOM 477 CB GLU A 31 9.224 1.863 -7.396 1.00 0.00 C ATOM 478 CG GLU A 31 9.559 3.345 -7.433 1.00 0.00 C ATOM 479 CD GLU A 31 10.833 3.637 -8.200 1.00 0.00 C ATOM 480 OE1 GLU A 31 10.883 3.327 -9.409 1.00 0.00 O ATOM 481 OE2 GLU A 31 11.782 4.176 -7.592 1.00 0.00 O ATOM 0 H GLU A 31 6.790 2.051 -7.765 1.00 0.00 H new ATOM 0 HA GLU A 31 8.936 1.914 -9.527 1.00 0.00 H new ATOM 0 HB2 GLU A 31 8.568 1.668 -6.548 1.00 0.00 H new ATOM 0 HB3 GLU A 31 10.140 1.296 -7.228 1.00 0.00 H new ATOM 0 HG2 GLU A 31 8.732 3.889 -7.889 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.660 3.716 -6.413 1.00 0.00 H new ATOM 488 N GLY A 32 8.005 -0.989 -8.369 1.00 0.00 N ATOM 489 CA GLY A 32 8.219 -2.418 -8.506 1.00 0.00 C ATOM 490 C GLY A 32 8.492 -3.102 -7.178 1.00 0.00 C ATOM 491 O GLY A 32 8.740 -4.307 -7.135 1.00 0.00 O ATOM 0 H GLY A 32 7.158 -0.728 -7.865 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.341 -2.870 -8.968 1.00 0.00 H new ATOM 0 HA3 GLY A 32 9.059 -2.592 -9.179 1.00 0.00 H new ATOM 495 N TYR A 33 8.446 -2.334 -6.091 1.00 0.00 N ATOM 496 CA TYR A 33 8.690 -2.878 -4.759 1.00 0.00 C ATOM 497 C TYR A 33 7.757 -4.051 -4.473 1.00 0.00 C ATOM 498 O TYR A 33 8.135 -5.008 -3.797 1.00 0.00 O ATOM 499 CB TYR A 33 8.505 -1.788 -3.701 1.00 0.00 C ATOM 500 CG TYR A 33 9.786 -1.408 -2.994 1.00 0.00 C ATOM 501 CD1 TYR A 33 10.275 -2.172 -1.942 1.00 0.00 C ATOM 502 CD2 TYR A 33 10.506 -0.283 -3.377 1.00 0.00 C ATOM 503 CE1 TYR A 33 11.445 -1.828 -1.293 1.00 0.00 C ATOM 504 CE2 TYR A 33 11.677 0.068 -2.733 1.00 0.00 C ATOM 505 CZ TYR A 33 12.143 -0.707 -1.692 1.00 0.00 C ATOM 506 OH TYR A 33 13.308 -0.360 -1.048 1.00 0.00 O ATOM 0 H TYR A 33 8.242 -1.335 -6.108 1.00 0.00 H new ATOM 0 HA TYR A 33 9.718 -3.239 -4.720 1.00 0.00 H new ATOM 0 HB2 TYR A 33 8.084 -0.901 -4.175 1.00 0.00 H new ATOM 0 HB3 TYR A 33 7.780 -2.129 -2.963 1.00 0.00 H new ATOM 0 HD1 TYR A 33 9.731 -3.050 -1.626 1.00 0.00 H new ATOM 0 HD2 TYR A 33 10.144 0.327 -4.191 1.00 0.00 H new ATOM 0 HE1 TYR A 33 11.811 -2.434 -0.477 1.00 0.00 H new ATOM 0 HE2 TYR A 33 12.225 0.945 -3.044 1.00 0.00 H new ATOM 0 HH TYR A 33 13.675 0.454 -1.452 1.00 0.00 H new ATOM 516 N PHE A 34 6.538 -3.970 -4.994 1.00 0.00 N ATOM 517 CA PHE A 34 5.550 -5.025 -4.798 1.00 0.00 C ATOM 518 C PHE A 34 5.325 -5.798 -6.095 1.00 0.00 C ATOM 519 O PHE A 34 4.362 -5.544 -6.820 1.00 0.00 O ATOM 520 CB PHE A 34 4.224 -4.438 -4.302 1.00 0.00 C ATOM 521 CG PHE A 34 4.382 -3.281 -3.353 1.00 0.00 C ATOM 522 CD1 PHE A 34 5.472 -3.205 -2.498 1.00 0.00 C ATOM 523 CD2 PHE A 34 3.437 -2.267 -3.316 1.00 0.00 C ATOM 524 CE1 PHE A 34 5.616 -2.142 -1.628 1.00 0.00 C ATOM 525 CE2 PHE A 34 3.577 -1.201 -2.448 1.00 0.00 C ATOM 526 CZ PHE A 34 4.667 -1.138 -1.603 1.00 0.00 C ATOM 0 H PHE A 34 6.210 -3.184 -5.556 1.00 0.00 H new ATOM 0 HA PHE A 34 5.933 -5.711 -4.043 1.00 0.00 H new ATOM 0 HB2 PHE A 34 3.639 -4.112 -5.162 1.00 0.00 H new ATOM 0 HB3 PHE A 34 3.653 -5.224 -3.808 1.00 0.00 H new ATOM 0 HD1 PHE A 34 6.217 -3.987 -2.513 1.00 0.00 H new ATOM 0 HD2 PHE A 34 2.581 -2.311 -3.973 1.00 0.00 H new ATOM 0 HE1 PHE A 34 6.470 -2.096 -0.968 1.00 0.00 H new ATOM 0 HE2 PHE A 34 2.834 -0.417 -2.431 1.00 0.00 H new ATOM 0 HZ PHE A 34 4.778 -0.306 -0.924 1.00 0.00 H new ATOM 536 N PRO A 35 6.217 -6.752 -6.408 1.00 0.00 N ATOM 537 CA PRO A 35 6.116 -7.562 -7.626 1.00 0.00 C ATOM 538 C PRO A 35 4.911 -8.498 -7.607 1.00 0.00 C ATOM 539 O PRO A 35 4.499 -9.014 -8.646 1.00 0.00 O ATOM 540 CB PRO A 35 7.418 -8.367 -7.634 1.00 0.00 C ATOM 541 CG PRO A 35 7.846 -8.414 -6.208 1.00 0.00 C ATOM 542 CD PRO A 35 7.396 -7.115 -5.599 1.00 0.00 C ATOM 0 HA PRO A 35 5.979 -6.942 -8.512 1.00 0.00 H new ATOM 0 HB2 PRO A 35 7.261 -9.369 -8.033 1.00 0.00 H new ATOM 0 HB3 PRO A 35 8.174 -7.890 -8.258 1.00 0.00 H new ATOM 0 HG2 PRO A 35 7.396 -9.263 -5.693 1.00 0.00 H new ATOM 0 HG3 PRO A 35 8.927 -8.529 -6.128 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.141 -7.231 -4.546 1.00 0.00 H new ATOM 0 HD3 PRO A 35 8.173 -6.353 -5.656 1.00 0.00 H new ATOM 550 N ASP A 36 4.352 -8.720 -6.420 1.00 0.00 N ATOM 551 CA ASP A 36 3.200 -9.597 -6.272 1.00 0.00 C ATOM 552 C ASP A 36 1.969 -8.822 -5.800 1.00 0.00 C ATOM 553 O ASP A 36 0.863 -9.363 -5.768 1.00 0.00 O ATOM 554 CB ASP A 36 3.524 -10.717 -5.282 1.00 0.00 C ATOM 555 CG ASP A 36 2.349 -11.646 -5.045 1.00 0.00 C ATOM 556 OD1 ASP A 36 1.792 -12.163 -6.037 1.00 0.00 O ATOM 557 OD2 ASP A 36 1.985 -11.857 -3.870 1.00 0.00 O ATOM 0 H ASP A 36 4.680 -8.304 -5.549 1.00 0.00 H new ATOM 0 HA ASP A 36 2.973 -10.028 -7.247 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.369 -11.295 -5.657 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.833 -10.279 -4.333 1.00 0.00 H new ATOM 562 N GLY A 37 2.164 -7.558 -5.430 1.00 0.00 N ATOM 563 CA GLY A 37 1.059 -6.748 -4.960 1.00 0.00 C ATOM 564 C GLY A 37 0.885 -6.842 -3.460 1.00 0.00 C ATOM 565 O GLY A 37 1.346 -7.796 -2.834 1.00 0.00 O ATOM 0 H GLY A 37 3.067 -7.084 -5.448 1.00 0.00 H new ATOM 0 HA2 GLY A 37 1.226 -5.708 -5.241 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.140 -7.067 -5.452 1.00 0.00 H new ATOM 569 N VAL A 38 0.221 -5.851 -2.880 1.00 0.00 N ATOM 570 CA VAL A 38 -0.006 -5.831 -1.443 1.00 0.00 C ATOM 571 C VAL A 38 -1.455 -5.504 -1.113 1.00 0.00 C ATOM 572 O VAL A 38 -2.186 -4.960 -1.940 1.00 0.00 O ATOM 573 CB VAL A 38 0.913 -4.813 -0.742 1.00 0.00 C ATOM 574 CG1 VAL A 38 2.346 -5.319 -0.721 1.00 0.00 C ATOM 575 CG2 VAL A 38 0.833 -3.457 -1.425 1.00 0.00 C ATOM 0 H VAL A 38 -0.169 -5.053 -3.382 1.00 0.00 H new ATOM 0 HA VAL A 38 0.226 -6.831 -1.077 1.00 0.00 H new ATOM 0 HB VAL A 38 0.574 -4.695 0.287 1.00 0.00 H new ATOM 0 HG11 VAL A 38 2.983 -4.588 -0.222 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.390 -6.266 -0.183 1.00 0.00 H new ATOM 0 HG13 VAL A 38 2.695 -5.466 -1.743 1.00 0.00 H new ATOM 0 HG21 VAL A 38 1.490 -2.753 -0.914 1.00 0.00 H new ATOM 0 HG22 VAL A 38 1.144 -3.554 -2.465 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -0.193 -3.090 -1.386 1.00 0.00 H new ATOM 585 N TYR A 39 -1.861 -5.838 0.106 1.00 0.00 N ATOM 586 CA TYR A 39 -3.219 -5.581 0.557 1.00 0.00 C ATOM 587 C TYR A 39 -3.442 -4.085 0.747 1.00 0.00 C ATOM 588 O TYR A 39 -3.294 -3.561 1.850 1.00 0.00 O ATOM 589 CB TYR A 39 -3.480 -6.329 1.865 1.00 0.00 C ATOM 590 CG TYR A 39 -4.547 -7.393 1.752 1.00 0.00 C ATOM 591 CD1 TYR A 39 -4.565 -8.273 0.679 1.00 0.00 C ATOM 592 CD2 TYR A 39 -5.535 -7.516 2.720 1.00 0.00 C ATOM 593 CE1 TYR A 39 -5.540 -9.248 0.572 1.00 0.00 C ATOM 594 CE2 TYR A 39 -6.512 -8.488 2.622 1.00 0.00 C ATOM 595 CZ TYR A 39 -6.510 -9.351 1.546 1.00 0.00 C ATOM 596 OH TYR A 39 -7.483 -10.319 1.444 1.00 0.00 O ATOM 0 H TYR A 39 -1.265 -6.289 0.800 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.917 -5.938 -0.200 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -2.552 -6.792 2.200 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -3.774 -5.612 2.631 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -3.805 -8.195 -0.085 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -5.540 -6.841 3.563 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -5.541 -9.925 -0.270 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -7.273 -8.572 3.384 1.00 0.00 H new ATOM 0 HH TYR A 39 -8.088 -10.257 2.212 1.00 0.00 H new ATOM 606 N CYS A 40 -3.788 -3.402 -0.339 1.00 0.00 N ATOM 607 CA CYS A 40 -4.014 -1.963 -0.296 1.00 0.00 C ATOM 608 C CYS A 40 -5.425 -1.634 0.175 1.00 0.00 C ATOM 609 O CYS A 40 -6.381 -2.341 -0.143 1.00 0.00 O ATOM 610 CB CYS A 40 -3.769 -1.346 -1.672 1.00 0.00 C ATOM 611 SG CYS A 40 -2.069 -0.793 -1.941 1.00 0.00 S ATOM 0 H CYS A 40 -3.918 -3.822 -1.259 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.310 -1.539 0.420 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -4.027 -2.078 -2.438 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -4.441 -0.498 -1.803 1.00 0.00 H new ATOM 0 HG CYS A 40 -2.036 0.506 -1.976 1.00 0.00 H new ATOM 617 N ARG A 41 -5.543 -0.551 0.934 1.00 0.00 N ATOM 618 CA ARG A 41 -6.826 -0.112 1.454 1.00 0.00 C ATOM 619 C ARG A 41 -6.697 1.272 2.084 1.00 0.00 C ATOM 620 O ARG A 41 -5.734 1.550 2.800 1.00 0.00 O ATOM 621 CB ARG A 41 -7.351 -1.124 2.478 1.00 0.00 C ATOM 622 CG ARG A 41 -8.300 -0.531 3.508 1.00 0.00 C ATOM 623 CD ARG A 41 -9.400 -1.508 3.891 1.00 0.00 C ATOM 624 NE ARG A 41 -10.726 -0.993 3.562 1.00 0.00 N ATOM 625 CZ ARG A 41 -11.257 0.095 4.115 1.00 0.00 C ATOM 626 NH1 ARG A 41 -10.581 0.781 5.029 1.00 0.00 N ATOM 627 NH2 ARG A 41 -12.467 0.500 3.755 1.00 0.00 N ATOM 0 H ARG A 41 -4.757 0.041 1.203 1.00 0.00 H new ATOM 0 HA ARG A 41 -7.538 -0.049 0.631 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -7.863 -1.928 1.949 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -6.504 -1.573 2.997 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -7.739 -0.248 4.399 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -8.746 0.380 3.109 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -9.240 -2.455 3.375 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -9.346 -1.714 4.960 1.00 0.00 H new ATOM 0 HE ARG A 41 -11.278 -1.497 2.868 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -9.650 0.475 5.311 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -10.993 1.614 5.449 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -12.992 -0.022 3.054 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -12.873 1.334 4.179 1.00 0.00 H new ATOM 641 N LYS A 42 -7.671 2.133 1.818 1.00 0.00 N ATOM 642 CA LYS A 42 -7.666 3.481 2.361 1.00 0.00 C ATOM 643 C LYS A 42 -7.658 3.445 3.885 1.00 0.00 C ATOM 644 O LYS A 42 -8.425 2.711 4.506 1.00 0.00 O ATOM 645 CB LYS A 42 -8.885 4.250 1.856 1.00 0.00 C ATOM 646 CG LYS A 42 -8.637 4.989 0.550 1.00 0.00 C ATOM 647 CD LYS A 42 -9.810 5.885 0.186 1.00 0.00 C ATOM 648 CE LYS A 42 -10.718 5.225 -0.838 1.00 0.00 C ATOM 649 NZ LYS A 42 -12.134 5.656 -0.685 1.00 0.00 N ATOM 0 H LYS A 42 -8.475 1.919 1.228 1.00 0.00 H new ATOM 0 HA LYS A 42 -6.762 3.989 2.026 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.713 3.554 1.719 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -9.194 4.967 2.617 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -7.732 5.590 0.637 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -8.466 4.269 -0.250 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -10.382 6.120 1.084 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -9.438 6.830 -0.211 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -10.371 5.470 -1.842 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -10.655 4.142 -0.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -12.720 5.183 -1.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -12.474 5.400 0.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -12.199 6.686 -0.810 1.00 0.00 H new ATOM 663 N LEU A 43 -6.774 4.237 4.476 1.00 0.00 N ATOM 664 CA LEU A 43 -6.642 4.302 5.928 1.00 0.00 C ATOM 665 C LEU A 43 -7.995 4.523 6.601 1.00 0.00 C ATOM 666 O LEU A 43 -8.388 3.764 7.487 1.00 0.00 O ATOM 667 CB LEU A 43 -5.672 5.420 6.316 1.00 0.00 C ATOM 668 CG LEU A 43 -4.399 5.492 5.469 1.00 0.00 C ATOM 669 CD1 LEU A 43 -3.481 6.586 5.982 1.00 0.00 C ATOM 670 CD2 LEU A 43 -3.680 4.152 5.468 1.00 0.00 C ATOM 0 H LEU A 43 -6.133 4.848 3.970 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.248 3.346 6.274 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -6.193 6.375 6.244 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.389 5.289 7.360 1.00 0.00 H new ATOM 0 HG LEU A 43 -4.682 5.731 4.444 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.581 6.623 5.368 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -3.995 7.546 5.931 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.207 6.376 7.016 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -2.778 4.224 4.861 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -3.410 3.883 6.489 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -4.337 3.387 5.054 1.00 0.00 H new ATOM 753 N PHE A 50 -10.252 -4.890 2.389 1.00 0.00 N ATOM 754 CA PHE A 50 -8.972 -4.616 1.732 1.00 0.00 C ATOM 755 C PHE A 50 -8.986 -5.050 0.267 1.00 0.00 C ATOM 756 O PHE A 50 -9.850 -5.817 -0.158 1.00 0.00 O ATOM 757 CB PHE A 50 -7.838 -5.327 2.473 1.00 0.00 C ATOM 758 CG PHE A 50 -7.128 -4.452 3.466 1.00 0.00 C ATOM 759 CD1 PHE A 50 -7.773 -4.017 4.614 1.00 0.00 C ATOM 760 CD2 PHE A 50 -5.815 -4.065 3.253 1.00 0.00 C ATOM 761 CE1 PHE A 50 -7.121 -3.213 5.529 1.00 0.00 C ATOM 762 CE2 PHE A 50 -5.157 -3.261 4.165 1.00 0.00 C ATOM 763 CZ PHE A 50 -5.811 -2.835 5.304 1.00 0.00 C ATOM 0 HA PHE A 50 -8.809 -3.539 1.762 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -8.243 -6.196 2.991 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -7.116 -5.697 1.746 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -8.797 -4.310 4.795 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -5.299 -4.395 2.364 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -7.634 -2.880 6.419 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -4.133 -2.967 3.987 1.00 0.00 H new ATOM 0 HZ PHE A 50 -5.299 -2.207 6.018 1.00 0.00 H new ATOM 773 N TYR A 51 -8.018 -4.554 -0.500 1.00 0.00 N ATOM 774 CA TYR A 51 -7.912 -4.888 -1.915 1.00 0.00 C ATOM 775 C TYR A 51 -6.458 -4.837 -2.367 1.00 0.00 C ATOM 776 O TYR A 51 -5.716 -3.925 -2.001 1.00 0.00 O ATOM 777 CB TYR A 51 -8.751 -3.931 -2.773 1.00 0.00 C ATOM 778 CG TYR A 51 -9.825 -3.181 -2.013 1.00 0.00 C ATOM 779 CD1 TYR A 51 -9.492 -2.211 -1.076 1.00 0.00 C ATOM 780 CD2 TYR A 51 -11.171 -3.441 -2.238 1.00 0.00 C ATOM 781 CE1 TYR A 51 -10.470 -1.521 -0.384 1.00 0.00 C ATOM 782 CE2 TYR A 51 -12.155 -2.754 -1.553 1.00 0.00 C ATOM 783 CZ TYR A 51 -11.799 -1.797 -0.627 1.00 0.00 C ATOM 784 OH TYR A 51 -12.775 -1.111 0.060 1.00 0.00 O ATOM 0 H TYR A 51 -7.295 -3.918 -0.163 1.00 0.00 H new ATOM 0 HA TYR A 51 -8.295 -5.900 -2.046 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -8.085 -3.208 -3.244 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -9.222 -4.500 -3.575 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -8.452 -1.992 -0.885 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -11.453 -4.193 -2.960 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -10.195 -0.771 0.342 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -13.197 -2.966 -1.742 1.00 0.00 H new ATOM 0 HH TYR A 51 -13.658 -1.423 -0.228 1.00 0.00 H new ATOM 794 N ASN A 52 -6.056 -5.818 -3.165 1.00 0.00 N ATOM 795 CA ASN A 52 -4.690 -5.883 -3.671 1.00 0.00 C ATOM 796 C ASN A 52 -4.333 -4.610 -4.432 1.00 0.00 C ATOM 797 O ASN A 52 -5.131 -4.103 -5.220 1.00 0.00 O ATOM 798 CB ASN A 52 -4.515 -7.101 -4.579 1.00 0.00 C ATOM 799 CG ASN A 52 -3.058 -7.402 -4.867 1.00 0.00 C ATOM 800 OD1 ASN A 52 -2.161 -6.847 -4.233 1.00 0.00 O ATOM 801 ND2 ASN A 52 -2.814 -8.284 -5.829 1.00 0.00 N ATOM 0 H ASN A 52 -6.657 -6.581 -3.476 1.00 0.00 H new ATOM 0 HA ASN A 52 -4.017 -5.977 -2.819 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -4.977 -7.970 -4.110 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -5.040 -6.929 -5.518 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.852 -8.525 -6.068 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -3.588 -8.720 -6.329 1.00 0.00 H new ATOM 808 N SER A 53 -3.129 -4.099 -4.193 1.00 0.00 N ATOM 809 CA SER A 53 -2.667 -2.884 -4.857 1.00 0.00 C ATOM 810 C SER A 53 -2.762 -3.021 -6.373 1.00 0.00 C ATOM 811 O SER A 53 -2.980 -2.038 -7.082 1.00 0.00 O ATOM 812 CB SER A 53 -1.225 -2.573 -4.450 1.00 0.00 C ATOM 813 OG SER A 53 -0.303 -3.330 -5.214 1.00 0.00 O ATOM 0 H SER A 53 -2.456 -4.507 -3.545 1.00 0.00 H new ATOM 0 HA SER A 53 -3.311 -2.062 -4.545 1.00 0.00 H new ATOM 0 HB2 SER A 53 -1.027 -1.510 -4.586 1.00 0.00 H new ATOM 0 HB3 SER A 53 -1.088 -2.790 -3.391 1.00 0.00 H new ATOM 0 HG SER A 53 0.611 -3.111 -4.935 1.00 0.00 H new ATOM 819 N LYS A 54 -2.603 -4.245 -6.863 1.00 0.00 N ATOM 820 CA LYS A 54 -2.675 -4.511 -8.295 1.00 0.00 C ATOM 821 C LYS A 54 -4.120 -4.458 -8.792 1.00 0.00 C ATOM 822 O LYS A 54 -4.371 -4.505 -9.996 1.00 0.00 O ATOM 823 CB LYS A 54 -2.062 -5.877 -8.612 1.00 0.00 C ATOM 824 CG LYS A 54 -1.154 -5.867 -9.833 1.00 0.00 C ATOM 825 CD LYS A 54 0.144 -6.619 -9.575 1.00 0.00 C ATOM 826 CE LYS A 54 1.346 -5.686 -9.598 1.00 0.00 C ATOM 827 NZ LYS A 54 2.330 -6.021 -8.533 1.00 0.00 N ATOM 0 H LYS A 54 -2.423 -5.069 -6.290 1.00 0.00 H new ATOM 0 HA LYS A 54 -2.107 -3.737 -8.811 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -1.492 -6.220 -7.748 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -2.864 -6.598 -8.771 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -1.675 -6.319 -10.677 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -0.929 -4.837 -10.111 1.00 0.00 H new ATOM 0 HD2 LYS A 54 0.089 -7.119 -8.608 1.00 0.00 H new ATOM 0 HD3 LYS A 54 0.271 -7.396 -10.329 1.00 0.00 H new ATOM 0 HE2 LYS A 54 1.832 -5.744 -10.572 1.00 0.00 H new ATOM 0 HE3 LYS A 54 1.009 -4.657 -9.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 2.930 -5.193 -8.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 1.824 -6.289 -7.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 2.924 -6.815 -8.847 1.00 0.00 H new ATOM 841 N ARG A 55 -5.068 -4.360 -7.861 1.00 0.00 N ATOM 842 CA ARG A 55 -6.483 -4.302 -8.215 1.00 0.00 C ATOM 843 C ARG A 55 -7.056 -2.901 -7.997 1.00 0.00 C ATOM 844 O ARG A 55 -8.248 -2.674 -8.196 1.00 0.00 O ATOM 845 CB ARG A 55 -7.275 -5.324 -7.396 1.00 0.00 C ATOM 846 CG ARG A 55 -7.571 -6.610 -8.149 1.00 0.00 C ATOM 847 CD ARG A 55 -8.658 -7.420 -7.460 1.00 0.00 C ATOM 848 NE ARG A 55 -9.528 -8.096 -8.419 1.00 0.00 N ATOM 849 CZ ARG A 55 -10.405 -7.465 -9.199 1.00 0.00 C ATOM 850 NH1 ARG A 55 -10.529 -6.145 -9.135 1.00 0.00 N ATOM 851 NH2 ARG A 55 -11.157 -8.155 -10.044 1.00 0.00 N ATOM 0 H ARG A 55 -4.881 -4.319 -6.859 1.00 0.00 H new ATOM 0 HA ARG A 55 -6.572 -4.542 -9.274 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -6.716 -5.563 -6.491 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -8.216 -4.873 -7.080 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -7.881 -6.374 -9.167 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -6.662 -7.207 -8.223 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -8.198 -8.159 -6.804 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -9.256 -6.762 -6.829 1.00 0.00 H new ATOM 0 HE ARG A 55 -9.460 -9.111 -8.496 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -9.952 -5.609 -8.487 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -11.202 -5.666 -9.734 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -11.065 -9.169 -10.098 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -11.828 -7.672 -10.641 1.00 0.00 H new ATOM 865 N ILE A 56 -6.203 -1.964 -7.589 1.00 0.00 N ATOM 866 CA ILE A 56 -6.634 -0.593 -7.349 1.00 0.00 C ATOM 867 C ILE A 56 -6.089 0.346 -8.420 1.00 0.00 C ATOM 868 O ILE A 56 -5.045 0.084 -9.018 1.00 0.00 O ATOM 869 CB ILE A 56 -6.181 -0.105 -5.960 1.00 0.00 C ATOM 870 CG1 ILE A 56 -6.779 -0.996 -4.870 1.00 0.00 C ATOM 871 CG2 ILE A 56 -6.580 1.351 -5.744 1.00 0.00 C ATOM 872 CD1 ILE A 56 -6.490 -0.515 -3.466 1.00 0.00 C ATOM 0 H ILE A 56 -5.211 -2.131 -7.419 1.00 0.00 H new ATOM 0 HA ILE A 56 -7.723 -0.583 -7.389 1.00 0.00 H new ATOM 0 HB ILE A 56 -5.094 -0.169 -5.905 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -7.858 -1.052 -5.010 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -6.390 -2.007 -4.986 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -6.251 1.676 -4.757 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -6.111 1.974 -6.506 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -7.664 1.446 -5.814 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -6.945 -1.196 -2.747 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -5.412 -0.486 -3.306 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -6.904 0.484 -3.331 1.00 0.00 H new ATOM 884 N ASP A 57 -6.803 1.442 -8.657 1.00 0.00 N ATOM 885 CA ASP A 57 -6.393 2.421 -9.656 1.00 0.00 C ATOM 886 C ASP A 57 -6.130 3.780 -9.013 1.00 0.00 C ATOM 887 O ASP A 57 -7.018 4.630 -8.950 1.00 0.00 O ATOM 888 CB ASP A 57 -7.470 2.556 -10.733 1.00 0.00 C ATOM 889 CG ASP A 57 -6.930 3.141 -12.023 1.00 0.00 C ATOM 890 OD1 ASP A 57 -5.879 3.815 -11.975 1.00 0.00 O ATOM 891 OD2 ASP A 57 -7.557 2.925 -13.081 1.00 0.00 O ATOM 0 H ASP A 57 -7.669 1.674 -8.170 1.00 0.00 H new ATOM 0 HA ASP A 57 -5.468 2.072 -10.114 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -7.902 1.576 -10.935 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -8.275 3.189 -10.360 1.00 0.00 H new ATOM 896 N PHE A 58 -4.905 3.979 -8.538 1.00 0.00 N ATOM 897 CA PHE A 58 -4.527 5.236 -7.902 1.00 0.00 C ATOM 898 C PHE A 58 -4.681 6.407 -8.867 1.00 0.00 C ATOM 899 O PHE A 58 -4.841 7.554 -8.447 1.00 0.00 O ATOM 900 CB PHE A 58 -3.083 5.166 -7.398 1.00 0.00 C ATOM 901 CG PHE A 58 -2.835 4.047 -6.425 1.00 0.00 C ATOM 902 CD1 PHE A 58 -2.503 2.780 -6.877 1.00 0.00 C ATOM 903 CD2 PHE A 58 -2.928 4.266 -5.060 1.00 0.00 C ATOM 904 CE1 PHE A 58 -2.269 1.751 -5.985 1.00 0.00 C ATOM 905 CE2 PHE A 58 -2.694 3.241 -4.162 1.00 0.00 C ATOM 906 CZ PHE A 58 -2.364 1.981 -4.626 1.00 0.00 C ATOM 0 H PHE A 58 -4.157 3.286 -8.581 1.00 0.00 H new ATOM 0 HA PHE A 58 -5.195 5.396 -7.055 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -2.415 5.048 -8.251 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.828 6.113 -6.922 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -2.426 2.595 -7.938 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -3.186 5.248 -4.693 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -2.012 0.768 -6.350 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -2.769 3.424 -3.100 1.00 0.00 H new ATOM 0 HZ PHE A 58 -2.181 1.178 -3.927 1.00 0.00 H new ATOM 916 N ASP A 59 -4.627 6.112 -10.160 1.00 0.00 N ATOM 917 CA ASP A 59 -4.757 7.140 -11.189 1.00 0.00 C ATOM 918 C ASP A 59 -6.126 7.815 -11.128 1.00 0.00 C ATOM 919 O ASP A 59 -6.296 8.934 -11.613 1.00 0.00 O ATOM 920 CB ASP A 59 -4.539 6.532 -12.575 1.00 0.00 C ATOM 921 CG ASP A 59 -4.236 7.582 -13.626 1.00 0.00 C ATOM 922 OD1 ASP A 59 -3.550 8.572 -13.296 1.00 0.00 O ATOM 923 OD2 ASP A 59 -4.684 7.413 -14.779 1.00 0.00 O ATOM 0 H ASP A 59 -4.494 5.168 -10.523 1.00 0.00 H new ATOM 0 HA ASP A 59 -3.995 7.897 -11.003 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -3.716 5.819 -12.530 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -5.429 5.975 -12.868 1.00 0.00 H new ATOM 928 N LEU A 60 -7.099 7.131 -10.533 1.00 0.00 N ATOM 929 CA LEU A 60 -8.446 7.667 -10.416 1.00 0.00 C ATOM 930 C LEU A 60 -8.662 8.312 -9.052 1.00 0.00 C ATOM 931 O LEU A 60 -9.780 8.340 -8.537 1.00 0.00 O ATOM 932 CB LEU A 60 -9.481 6.564 -10.641 1.00 0.00 C ATOM 933 CG LEU A 60 -9.237 5.689 -11.872 1.00 0.00 C ATOM 934 CD1 LEU A 60 -10.259 4.565 -11.939 1.00 0.00 C ATOM 935 CD2 LEU A 60 -9.284 6.531 -13.139 1.00 0.00 C ATOM 0 H LEU A 60 -6.977 6.204 -10.125 1.00 0.00 H new ATOM 0 HA LEU A 60 -8.570 8.432 -11.182 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -9.506 5.925 -9.759 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -10.466 7.023 -10.730 1.00 0.00 H new ATOM 0 HG LEU A 60 -8.245 5.245 -11.789 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -10.070 3.953 -12.821 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -10.179 3.947 -11.045 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -11.262 4.988 -11.999 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -9.109 5.894 -14.006 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -10.263 7.002 -13.227 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -8.514 7.301 -13.093 1.00 0.00 H new ATOM 1067 N PRO B 68 10.128 0.969 2.029 1.00 0.01 N ATOM 1068 CA PRO B 68 8.811 0.822 2.654 1.00 0.00 C ATOM 1069 C PRO B 68 8.868 -0.059 3.897 1.00 0.01 C ATOM 1070 O PRO B 68 9.764 -0.893 4.034 1.00 0.00 O ATOM 1071 CB PRO B 68 7.964 0.158 1.563 1.00 0.01 C ATOM 1072 CG PRO B 68 8.948 -0.516 0.672 1.00 0.01 C ATOM 1073 CD PRO B 68 10.182 0.341 0.699 1.00 0.00 C ATOM 0 HA PRO B 68 8.409 1.777 2.993 1.00 0.00 H new ATOM 0 HB2 PRO B 68 7.261 -0.558 1.989 1.00 0.01 H new ATOM 0 HB3 PRO B 68 7.376 0.895 1.016 1.00 0.01 H new ATOM 0 HG2 PRO B 68 9.165 -1.525 1.023 1.00 0.01 H new ATOM 0 HG3 PRO B 68 8.558 -0.608 -0.342 1.00 0.01 H new ATOM 0 HD2 PRO B 68 11.087 -0.253 0.571 1.00 0.00 H new ATOM 0 HD3 PRO B 68 10.173 1.085 -0.098 1.00 0.00 H new ATOM 1081 N PRO B 69 7.913 0.110 4.825 1.00 0.01 N ATOM 1082 CA PRO B 69 7.869 -0.680 6.057 1.00 0.01 C ATOM 1083 C PRO B 69 7.705 -2.167 5.780 1.00 0.01 C ATOM 1084 O PRO B 69 7.633 -2.592 4.627 1.00 0.01 O ATOM 1085 CB PRO B 69 6.646 -0.143 6.805 1.00 0.01 C ATOM 1086 CG PRO B 69 5.835 0.571 5.778 1.00 0.00 C ATOM 1087 CD PRO B 69 6.806 1.076 4.747 1.00 0.01 C ATOM 0 HA PRO B 69 8.796 -0.588 6.623 1.00 0.01 H new ATOM 0 HB2 PRO B 69 6.077 -0.954 7.261 1.00 0.01 H new ATOM 0 HB3 PRO B 69 6.942 0.530 7.609 1.00 0.01 H new ATOM 0 HG2 PRO B 69 5.103 -0.099 5.327 1.00 0.00 H new ATOM 0 HG3 PRO B 69 5.280 1.395 6.226 1.00 0.00 H new ATOM 0 HD2 PRO B 69 6.361 1.099 3.752 1.00 0.01 H new ATOM 0 HD3 PRO B 69 7.140 2.089 4.970 1.00 0.01 H new ATOM 1095 N GLY B 70 7.645 -2.949 6.847 1.00 0.44 N ATOM 1096 CA GLY B 70 7.488 -4.381 6.706 1.00 0.65 C ATOM 1097 C GLY B 70 8.776 -5.067 6.301 1.00 0.50 C ATOM 1098 O GLY B 70 9.471 -5.633 7.143 1.00 0.56 O ATOM 0 H GLY B 70 7.702 -2.617 7.810 1.00 0.44 H new ATOM 0 HA2 GLY B 70 7.138 -4.800 7.649 1.00 0.65 H new ATOM 0 HA3 GLY B 70 6.720 -4.588 5.961 1.00 0.65 H new