USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=12 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 52 ASN : amide:sc= -0.943 K(o=0.012,f=-14!) USER MOD Set 1.2: A 53 SER OG : rot 150:sc= 0.955 USER MOD Set 2.1: A 25 MET CE :methyl -159:sc= -1.03 (180deg=-1.55) USER MOD Set 2.2: A 40 CYS SG : rot -39:sc= -0.917 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot -18:sc= -0.29 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot -151:sc= 0.971 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.12 USER MOD Single : A 22 SER OG : rot -90:sc= 1.16 USER MOD Single : A 24 GLN : amide:sc= -0.168 K(o=-0.17,f=-0.78) USER MOD Single : A 26 GLN : amide:sc= -6.22 K(o=-6.2,f=-4.5) USER MOD Single : A 27 THR OG1 : rot 67:sc= 0.126 USER MOD Single : A 30 SER OG : rot 94:sc= 0.00392 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 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N VAL A 2 -5.015 11.611 -0.156 1.00 0.00 N ATOM 16 CA VAL A 2 -5.629 10.310 0.074 1.00 0.00 C ATOM 17 C VAL A 2 -4.572 9.240 0.330 1.00 0.00 C ATOM 18 O VAL A 2 -3.926 8.759 -0.600 1.00 0.00 O ATOM 19 CB VAL A 2 -6.499 9.874 -1.122 1.00 0.00 C ATOM 20 CG1 VAL A 2 -7.252 8.593 -0.798 1.00 0.00 C ATOM 21 CG2 VAL A 2 -7.463 10.981 -1.517 1.00 0.00 C ATOM 0 HA VAL A 2 -6.262 10.415 0.955 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.842 9.678 -1.969 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.860 8.302 -1.654 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.540 7.799 -0.572 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.897 8.758 0.065 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.067 10.653 -2.363 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.114 11.214 -0.675 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -6.900 11.871 -1.797 1.00 0.00 H new ATOM 31 N MET A 3 -4.405 8.871 1.595 1.00 0.00 N ATOM 32 CA MET A 3 -3.429 7.854 1.969 1.00 0.00 C ATOM 33 C MET A 3 -3.983 6.458 1.709 1.00 0.00 C ATOM 34 O MET A 3 -5.198 6.263 1.666 1.00 0.00 O ATOM 35 CB MET A 3 -3.047 8.001 3.443 1.00 0.00 C ATOM 36 CG MET A 3 -2.395 9.335 3.771 1.00 0.00 C ATOM 37 SD MET A 3 -2.180 9.584 5.544 1.00 0.00 S ATOM 38 CE MET A 3 -1.073 10.991 5.555 1.00 0.00 C ATOM 0 H MET A 3 -4.931 9.260 2.377 1.00 0.00 H new ATOM 0 HA MET A 3 -2.537 7.993 1.358 1.00 0.00 H new ATOM 0 HB2 MET A 3 -3.941 7.882 4.055 1.00 0.00 H new ATOM 0 HB3 MET A 3 -2.365 7.196 3.715 1.00 0.00 H new ATOM 0 HG2 MET A 3 -1.424 9.391 3.280 1.00 0.00 H new ATOM 0 HG3 MET A 3 -3.005 10.143 3.366 1.00 0.00 H new ATOM 0 HE1 MET A 3 -0.845 11.267 6.585 1.00 0.00 H new ATOM 0 HE2 MET A 3 -0.150 10.732 5.036 1.00 0.00 H new ATOM 0 HE3 MET A 3 -1.549 11.832 5.051 1.00 0.00 H new ATOM 48 N TRP A 4 -3.091 5.489 1.528 1.00 0.00 N ATOM 49 CA TRP A 4 -3.509 4.114 1.265 1.00 0.00 C ATOM 50 C TRP A 4 -2.639 3.107 2.010 1.00 0.00 C ATOM 51 O TRP A 4 -1.436 3.011 1.770 1.00 0.00 O ATOM 52 CB TRP A 4 -3.457 3.826 -0.235 1.00 0.00 C ATOM 53 CG TRP A 4 -4.530 4.523 -1.008 1.00 0.00 C ATOM 54 CD1 TRP A 4 -4.589 5.852 -1.311 1.00 0.00 C ATOM 55 CD2 TRP A 4 -5.701 3.927 -1.573 1.00 0.00 C ATOM 56 NE1 TRP A 4 -5.725 6.119 -2.036 1.00 0.00 N ATOM 57 CE2 TRP A 4 -6.425 4.954 -2.209 1.00 0.00 C ATOM 58 CE3 TRP A 4 -6.207 2.627 -1.605 1.00 0.00 C ATOM 59 CZ2 TRP A 4 -7.628 4.717 -2.869 1.00 0.00 C ATOM 60 CZ3 TRP A 4 -7.400 2.393 -2.260 1.00 0.00 C ATOM 61 CH2 TRP A 4 -8.100 3.434 -2.884 1.00 0.00 C ATOM 0 H TRP A 4 -2.081 5.627 1.558 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.532 4.008 1.625 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.484 4.129 -0.623 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -3.543 2.751 -0.395 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -3.851 6.586 -1.023 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -6.002 7.035 -2.388 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.675 1.818 -1.126 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -8.169 5.518 -3.352 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -7.800 1.390 -2.292 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -9.031 3.219 -3.387 1.00 0.00 H new ATOM 72 N GLU A 5 -3.264 2.349 2.905 1.00 0.00 N ATOM 73 CA GLU A 5 -2.559 1.335 3.681 1.00 0.00 C ATOM 74 C GLU A 5 -2.085 0.201 2.781 1.00 0.00 C ATOM 75 O GLU A 5 -2.478 0.118 1.618 1.00 0.00 O ATOM 76 CB GLU A 5 -3.471 0.783 4.781 1.00 0.00 C ATOM 77 CG GLU A 5 -3.054 1.201 6.182 1.00 0.00 C ATOM 78 CD GLU A 5 -4.238 1.553 7.062 1.00 0.00 C ATOM 79 OE1 GLU A 5 -5.340 1.021 6.814 1.00 0.00 O ATOM 80 OE2 GLU A 5 -4.062 2.360 7.999 1.00 0.00 O ATOM 0 H GLU A 5 -4.261 2.418 3.111 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.687 1.800 4.141 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.491 1.120 4.599 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.479 -0.305 4.723 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.489 0.392 6.646 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.386 2.060 6.117 1.00 0.00 H new ATOM 87 N TYR A 6 -1.246 -0.672 3.327 1.00 0.00 N ATOM 88 CA TYR A 6 -0.726 -1.809 2.572 1.00 0.00 C ATOM 89 C TYR A 6 -0.190 -2.891 3.508 1.00 0.00 C ATOM 90 O TYR A 6 0.513 -2.598 4.476 1.00 0.00 O ATOM 91 CB TYR A 6 0.366 -1.358 1.588 1.00 0.00 C ATOM 92 CG TYR A 6 1.767 -1.343 2.166 1.00 0.00 C ATOM 93 CD1 TYR A 6 2.491 -2.521 2.312 1.00 0.00 C ATOM 94 CD2 TYR A 6 2.367 -0.153 2.561 1.00 0.00 C ATOM 95 CE1 TYR A 6 3.769 -2.514 2.836 1.00 0.00 C ATOM 96 CE2 TYR A 6 3.646 -0.139 3.086 1.00 0.00 C ATOM 97 CZ TYR A 6 4.342 -1.322 3.221 1.00 0.00 C ATOM 98 OH TYR A 6 5.615 -1.312 3.743 1.00 0.00 O ATOM 0 H TYR A 6 -0.911 -0.615 4.289 1.00 0.00 H new ATOM 0 HA TYR A 6 -1.550 -2.234 1.999 1.00 0.00 H new ATOM 0 HB2 TYR A 6 0.351 -2.019 0.721 1.00 0.00 H new ATOM 0 HB3 TYR A 6 0.124 -0.357 1.230 1.00 0.00 H new ATOM 0 HD1 TYR A 6 2.046 -3.458 2.010 1.00 0.00 H new ATOM 0 HD2 TYR A 6 1.825 0.776 2.456 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.316 -3.439 2.943 1.00 0.00 H new ATOM 0 HE2 TYR A 6 4.098 0.794 3.389 1.00 0.00 H new ATOM 0 HH TYR A 6 5.853 -2.215 4.041 1.00 0.00 H new ATOM 108 N LYS A 7 -0.520 -4.141 3.203 1.00 0.00 N ATOM 109 CA LYS A 7 -0.068 -5.272 4.003 1.00 0.00 C ATOM 110 C LYS A 7 0.597 -6.316 3.114 1.00 0.00 C ATOM 111 O LYS A 7 -0.011 -6.820 2.170 1.00 0.00 O ATOM 112 CB LYS A 7 -1.242 -5.897 4.762 1.00 0.00 C ATOM 113 CG LYS A 7 -0.851 -7.096 5.612 1.00 0.00 C ATOM 114 CD LYS A 7 -2.018 -8.054 5.795 1.00 0.00 C ATOM 115 CE LYS A 7 -2.952 -7.589 6.901 1.00 0.00 C ATOM 116 NZ LYS A 7 -4.382 -7.783 6.536 1.00 0.00 N ATOM 0 H LYS A 7 -1.101 -4.397 2.405 1.00 0.00 H new ATOM 0 HA LYS A 7 0.661 -4.911 4.728 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.693 -5.140 5.403 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.004 -6.204 4.046 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.019 -7.620 5.142 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.503 -6.754 6.587 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.572 -8.137 4.860 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.640 -9.049 6.031 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.733 -8.139 7.816 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.770 -6.535 7.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.987 -7.454 7.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.598 -7.238 5.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.562 -8.792 6.361 1.00 0.00 H new ATOM 130 N TRP A 8 1.851 -6.633 3.418 1.00 0.00 N ATOM 131 CA TRP A 8 2.601 -7.614 2.643 1.00 0.00 C ATOM 132 C TRP A 8 1.862 -8.947 2.588 1.00 0.00 C ATOM 133 O TRP A 8 1.690 -9.531 1.519 1.00 0.00 O ATOM 134 CB TRP A 8 3.992 -7.815 3.247 1.00 0.00 C ATOM 135 CG TRP A 8 4.879 -6.616 3.113 1.00 0.00 C ATOM 136 CD1 TRP A 8 5.366 -5.840 4.126 1.00 0.00 C ATOM 137 CD2 TRP A 8 5.386 -6.055 1.897 1.00 0.00 C ATOM 138 NE1 TRP A 8 6.146 -4.831 3.613 1.00 0.00 N ATOM 139 CE2 TRP A 8 6.174 -4.942 2.248 1.00 0.00 C ATOM 140 CE3 TRP A 8 5.252 -6.385 0.546 1.00 0.00 C ATOM 141 CZ2 TRP A 8 6.823 -4.160 1.296 1.00 0.00 C ATOM 142 CZ3 TRP A 8 5.897 -5.609 -0.397 1.00 0.00 C ATOM 143 CH2 TRP A 8 6.674 -4.508 -0.019 1.00 0.00 C ATOM 0 H TRP A 8 2.369 -6.225 4.196 1.00 0.00 H new ATOM 0 HA TRP A 8 2.703 -7.234 1.626 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.889 -8.065 4.303 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.470 -8.667 2.763 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.167 -5.996 5.176 1.00 0.00 H new ATOM 0 HE1 TRP A 8 6.626 -4.116 4.160 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.654 -7.232 0.244 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.422 -3.309 1.585 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 5.800 -5.856 -1.444 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.166 -3.921 -0.781 1.00 0.00 H new ATOM 154 N GLU A 9 1.426 -9.420 3.750 1.00 0.00 N ATOM 155 CA GLU A 9 0.702 -10.682 3.836 1.00 0.00 C ATOM 156 C GLU A 9 -0.801 -10.457 3.704 1.00 0.00 C ATOM 157 O GLU A 9 -1.253 -9.332 3.493 1.00 0.00 O ATOM 158 CB GLU A 9 1.013 -11.381 5.162 1.00 0.00 C ATOM 159 CG GLU A 9 1.389 -12.846 5.004 1.00 0.00 C ATOM 160 CD GLU A 9 2.545 -13.051 4.045 1.00 0.00 C ATOM 161 OE1 GLU A 9 3.285 -12.077 3.789 1.00 0.00 O ATOM 162 OE2 GLU A 9 2.711 -14.185 3.549 1.00 0.00 O ATOM 0 H GLU A 9 1.561 -8.949 4.645 1.00 0.00 H new ATOM 0 HA GLU A 9 1.028 -11.318 3.013 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.830 -10.856 5.657 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.144 -11.306 5.815 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.653 -13.257 5.979 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.523 -13.403 4.647 1.00 0.00 H new ATOM 226 N GLU A 15 1.524 -7.403 9.586 1.00 0.00 N ATOM 227 CA GLU A 15 1.777 -6.000 9.880 1.00 0.00 C ATOM 228 C GLU A 15 0.915 -5.101 9.004 1.00 0.00 C ATOM 229 O GLU A 15 0.721 -5.367 7.818 1.00 0.00 O ATOM 230 CB GLU A 15 3.256 -5.666 9.674 1.00 0.00 C ATOM 231 CG GLU A 15 4.203 -6.730 10.207 1.00 0.00 C ATOM 232 CD GLU A 15 5.449 -6.139 10.837 1.00 0.00 C ATOM 233 OE1 GLU A 15 6.328 -5.668 10.086 1.00 0.00 O ATOM 234 OE2 GLU A 15 5.546 -6.148 12.082 1.00 0.00 O ATOM 0 HA GLU A 15 1.518 -5.822 10.924 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.443 -5.526 8.609 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.477 -4.717 10.164 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.681 -7.339 10.945 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.492 -7.394 9.393 1.00 0.00 H new ATOM 241 N LEU A 16 0.401 -4.036 9.601 1.00 0.00 N ATOM 242 CA LEU A 16 -0.447 -3.088 8.887 1.00 0.00 C ATOM 243 C LEU A 16 0.268 -1.754 8.689 1.00 0.00 C ATOM 244 O LEU A 16 0.455 -0.992 9.637 1.00 0.00 O ATOM 245 CB LEU A 16 -1.758 -2.874 9.648 1.00 0.00 C ATOM 246 CG LEU A 16 -3.020 -2.908 8.785 1.00 0.00 C ATOM 247 CD1 LEU A 16 -2.997 -1.784 7.761 1.00 0.00 C ATOM 248 CD2 LEU A 16 -3.159 -4.258 8.096 1.00 0.00 C ATOM 0 H LEU A 16 0.556 -3.804 10.582 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.669 -3.505 7.905 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.842 -3.640 10.419 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.711 -1.912 10.159 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.884 -2.763 9.433 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.903 -1.824 7.156 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.946 -0.824 8.275 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.125 -1.897 7.117 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.062 -4.264 7.486 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.291 -4.433 7.460 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.223 -5.045 8.847 1.00 0.00 H new ATOM 260 N TYR A 17 0.663 -1.482 7.450 1.00 0.00 N ATOM 261 CA TYR A 17 1.355 -0.240 7.121 1.00 0.00 C ATOM 262 C TYR A 17 0.648 0.482 5.977 1.00 0.00 C ATOM 263 O TYR A 17 -0.496 0.171 5.646 1.00 0.00 O ATOM 264 CB TYR A 17 2.807 -0.526 6.733 1.00 0.00 C ATOM 265 CG TYR A 17 3.601 -1.240 7.802 1.00 0.00 C ATOM 266 CD1 TYR A 17 3.988 -0.581 8.961 1.00 0.00 C ATOM 267 CD2 TYR A 17 3.975 -2.567 7.645 1.00 0.00 C ATOM 268 CE1 TYR A 17 4.724 -1.225 9.936 1.00 0.00 C ATOM 269 CE2 TYR A 17 4.709 -3.220 8.615 1.00 0.00 C ATOM 270 CZ TYR A 17 5.082 -2.546 9.759 1.00 0.00 C ATOM 271 OH TYR A 17 5.815 -3.192 10.727 1.00 0.00 O ATOM 0 H TYR A 17 0.516 -2.105 6.656 1.00 0.00 H new ATOM 0 HA TYR A 17 1.342 0.401 8.003 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.817 -1.128 5.824 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.301 0.416 6.497 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.709 0.453 9.102 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.687 -3.098 6.749 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.018 -0.698 10.832 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.990 -4.254 8.479 1.00 0.00 H new ATOM 0 HH TYR A 17 6.363 -3.890 10.311 1.00 0.00 H new ATOM 281 N GLY A 18 1.343 1.436 5.367 1.00 0.00 N ATOM 282 CA GLY A 18 0.781 2.175 4.261 1.00 0.00 C ATOM 283 C GLY A 18 0.057 3.453 4.663 1.00 0.00 C ATOM 284 O GLY A 18 -0.872 3.867 3.972 1.00 0.00 O ATOM 0 H GLY A 18 2.292 1.709 5.624 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.581 2.428 3.565 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.084 1.530 3.725 1.00 0.00 H new ATOM 288 N PRO A 19 0.454 4.127 5.761 1.00 0.00 N ATOM 289 CA PRO A 19 -0.191 5.369 6.179 1.00 0.00 C ATOM 290 C PRO A 19 0.368 6.578 5.432 1.00 0.00 C ATOM 291 O PRO A 19 0.338 7.702 5.935 1.00 0.00 O ATOM 292 CB PRO A 19 0.161 5.443 7.659 1.00 0.00 C ATOM 293 CG PRO A 19 1.513 4.824 7.741 1.00 0.00 C ATOM 294 CD PRO A 19 1.557 3.757 6.673 1.00 0.00 C ATOM 0 HA PRO A 19 -1.262 5.379 5.977 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.172 6.473 8.015 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.563 4.902 8.269 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.292 5.569 7.579 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.684 4.394 8.728 1.00 0.00 H new ATOM 0 HD2 PRO A 19 2.517 3.747 6.157 1.00 0.00 H new ATOM 0 HD3 PRO A 19 1.411 2.762 7.095 1.00 0.00 H new ATOM 302 N PHE A 20 0.886 6.333 4.231 1.00 0.00 N ATOM 303 CA PHE A 20 1.465 7.386 3.406 1.00 0.00 C ATOM 304 C PHE A 20 0.449 7.903 2.395 1.00 0.00 C ATOM 305 O PHE A 20 -0.600 7.294 2.187 1.00 0.00 O ATOM 306 CB PHE A 20 2.706 6.863 2.677 1.00 0.00 C ATOM 307 CG PHE A 20 3.465 5.818 3.448 1.00 0.00 C ATOM 308 CD1 PHE A 20 3.091 4.484 3.386 1.00 0.00 C ATOM 309 CD2 PHE A 20 4.551 6.169 4.236 1.00 0.00 C ATOM 310 CE1 PHE A 20 3.785 3.522 4.092 1.00 0.00 C ATOM 311 CE2 PHE A 20 5.248 5.209 4.944 1.00 0.00 C ATOM 312 CZ PHE A 20 4.864 3.885 4.872 1.00 0.00 C ATOM 0 H PHE A 20 0.916 5.406 3.806 1.00 0.00 H new ATOM 0 HA PHE A 20 1.753 8.210 4.058 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.403 6.445 1.717 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.371 7.700 2.465 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.247 4.194 2.778 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.855 7.204 4.297 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.484 2.486 4.034 1.00 0.00 H new ATOM 0 HE2 PHE A 20 6.093 5.494 5.553 1.00 0.00 H new ATOM 0 HZ PHE A 20 5.408 3.134 5.426 1.00 0.00 H new ATOM 322 N THR A 21 0.772 9.027 1.768 1.00 0.00 N ATOM 323 CA THR A 21 -0.111 9.627 0.774 1.00 0.00 C ATOM 324 C THR A 21 -0.174 8.769 -0.481 1.00 0.00 C ATOM 325 O THR A 21 0.808 8.127 -0.854 1.00 0.00 O ATOM 326 CB THR A 21 0.370 11.035 0.417 1.00 0.00 C ATOM 327 OG1 THR A 21 1.490 10.978 -0.450 1.00 0.00 O ATOM 328 CG2 THR A 21 0.768 11.856 1.625 1.00 0.00 C ATOM 0 H THR A 21 1.638 9.542 1.929 1.00 0.00 H new ATOM 0 HA THR A 21 -1.111 9.690 1.203 1.00 0.00 H new ATOM 0 HB THR A 21 -0.480 11.516 -0.066 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.782 11.888 -0.668 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.099 12.843 1.301 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.088 11.961 2.292 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.580 11.356 2.153 1.00 0.00 H new ATOM 336 N SER A 22 -1.337 8.765 -1.135 1.00 0.00 N ATOM 337 CA SER A 22 -1.524 7.990 -2.359 1.00 0.00 C ATOM 338 C SER A 22 -0.322 8.160 -3.279 1.00 0.00 C ATOM 339 O SER A 22 0.077 7.234 -3.985 1.00 0.00 O ATOM 340 CB SER A 22 -2.801 8.432 -3.078 1.00 0.00 C ATOM 341 OG SER A 22 -3.148 9.761 -2.729 1.00 0.00 O ATOM 0 H SER A 22 -2.160 9.289 -0.837 1.00 0.00 H new ATOM 0 HA SER A 22 -1.618 6.937 -2.092 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.658 8.361 -4.156 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.619 7.759 -2.820 1.00 0.00 H new ATOM 0 HG SER A 22 -3.734 9.751 -1.944 1.00 0.00 H new ATOM 347 N ALA A 23 0.255 9.353 -3.246 1.00 0.00 N ATOM 348 CA ALA A 23 1.421 9.664 -4.054 1.00 0.00 C ATOM 349 C ALA A 23 2.587 8.753 -3.694 1.00 0.00 C ATOM 350 O ALA A 23 3.131 8.055 -4.550 1.00 0.00 O ATOM 351 CB ALA A 23 1.806 11.121 -3.858 1.00 0.00 C ATOM 0 H ALA A 23 -0.070 10.125 -2.663 1.00 0.00 H new ATOM 0 HA ALA A 23 1.175 9.497 -5.103 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.681 11.351 -4.466 1.00 0.00 H new ATOM 0 HB2 ALA A 23 0.976 11.760 -4.160 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.037 11.298 -2.808 1.00 0.00 H new ATOM 357 N GLN A 24 2.962 8.758 -2.417 1.00 0.00 N ATOM 358 CA GLN A 24 4.059 7.924 -1.941 1.00 0.00 C ATOM 359 C GLN A 24 3.777 6.457 -2.232 1.00 0.00 C ATOM 360 O GLN A 24 4.691 5.674 -2.492 1.00 0.00 O ATOM 361 CB GLN A 24 4.273 8.131 -0.439 1.00 0.00 C ATOM 362 CG GLN A 24 5.661 7.730 0.036 1.00 0.00 C ATOM 363 CD GLN A 24 6.753 8.598 -0.560 1.00 0.00 C ATOM 364 OE1 GLN A 24 6.547 9.784 -0.819 1.00 0.00 O ATOM 365 NE2 GLN A 24 7.922 8.009 -0.780 1.00 0.00 N ATOM 0 H GLN A 24 2.522 9.330 -1.696 1.00 0.00 H new ATOM 0 HA GLN A 24 4.967 8.216 -2.468 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.104 9.180 -0.197 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.529 7.553 0.109 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.702 7.796 1.123 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.845 6.688 -0.228 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.048 7.023 -0.550 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.695 8.542 -1.179 1.00 0.00 H new ATOM 374 N MET A 25 2.501 6.099 -2.198 1.00 0.00 N ATOM 375 CA MET A 25 2.082 4.731 -2.471 1.00 0.00 C ATOM 376 C MET A 25 2.217 4.429 -3.958 1.00 0.00 C ATOM 377 O MET A 25 2.694 3.365 -4.348 1.00 0.00 O ATOM 378 CB MET A 25 0.635 4.516 -2.023 1.00 0.00 C ATOM 379 CG MET A 25 0.487 4.285 -0.528 1.00 0.00 C ATOM 380 SD MET A 25 1.395 2.837 0.045 1.00 0.00 S ATOM 381 CE MET A 25 0.994 1.655 -1.239 1.00 0.00 C ATOM 0 H MET A 25 1.736 6.739 -1.983 1.00 0.00 H new ATOM 0 HA MET A 25 2.725 4.053 -1.911 1.00 0.00 H new ATOM 0 HB2 MET A 25 0.043 5.386 -2.308 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.222 3.660 -2.557 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.840 5.166 0.008 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.569 4.166 -0.286 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.151 0.644 -0.864 1.00 0.00 H new ATOM 0 HE2 MET A 25 -0.049 1.775 -1.532 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.635 1.825 -2.104 1.00 0.00 H new ATOM 391 N GLN A 26 1.799 5.383 -4.784 1.00 0.00 N ATOM 392 CA GLN A 26 1.878 5.232 -6.230 1.00 0.00 C ATOM 393 C GLN A 26 3.315 4.972 -6.664 1.00 0.00 C ATOM 394 O GLN A 26 3.570 4.180 -7.571 1.00 0.00 O ATOM 395 CB GLN A 26 1.343 6.490 -6.921 1.00 0.00 C ATOM 396 CG GLN A 26 -0.094 6.358 -7.396 1.00 0.00 C ATOM 397 CD GLN A 26 -1.085 7.018 -6.457 1.00 0.00 C ATOM 398 OE1 GLN A 26 -1.333 8.220 -6.542 1.00 0.00 O ATOM 399 NE2 GLN A 26 -1.656 6.230 -5.554 1.00 0.00 N ATOM 0 H GLN A 26 1.402 6.270 -4.474 1.00 0.00 H new ATOM 0 HA GLN A 26 1.267 4.378 -6.521 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.413 7.331 -6.231 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.979 6.724 -7.775 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.187 6.803 -8.387 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.343 5.302 -7.496 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -1.420 5.238 -5.520 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.331 6.616 -4.894 1.00 0.00 H new ATOM 408 N THR A 27 4.253 5.646 -6.005 1.00 0.00 N ATOM 409 CA THR A 27 5.667 5.492 -6.316 1.00 0.00 C ATOM 410 C THR A 27 6.136 4.075 -6.005 1.00 0.00 C ATOM 411 O THR A 27 6.599 3.357 -6.890 1.00 0.00 O ATOM 412 CB THR A 27 6.496 6.504 -5.526 1.00 0.00 C ATOM 413 OG1 THR A 27 6.057 7.825 -5.786 1.00 0.00 O ATOM 414 CG2 THR A 27 7.975 6.441 -5.843 1.00 0.00 C ATOM 0 H THR A 27 4.057 6.305 -5.251 1.00 0.00 H new ATOM 0 HA THR A 27 5.805 5.676 -7.381 1.00 0.00 H new ATOM 0 HB THR A 27 6.353 6.240 -4.478 1.00 0.00 H new ATOM 0 HG1 THR A 27 5.154 7.947 -5.424 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.506 7.185 -5.249 1.00 0.00 H new ATOM 0 HG22 THR A 27 8.356 5.448 -5.606 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.129 6.645 -6.903 1.00 0.00 H new ATOM 422 N TRP A 28 6.011 3.677 -4.742 1.00 0.00 N ATOM 423 CA TRP A 28 6.418 2.345 -4.312 1.00 0.00 C ATOM 424 C TRP A 28 5.728 1.267 -5.143 1.00 0.00 C ATOM 425 O TRP A 28 6.352 0.291 -5.558 1.00 0.00 O ATOM 426 CB TRP A 28 6.091 2.150 -2.832 1.00 0.00 C ATOM 427 CG TRP A 28 7.068 2.818 -1.914 1.00 0.00 C ATOM 428 CD1 TRP A 28 8.427 2.850 -2.046 1.00 0.00 C ATOM 429 CD2 TRP A 28 6.762 3.552 -0.723 1.00 0.00 C ATOM 430 NE1 TRP A 28 8.984 3.558 -1.007 1.00 0.00 N ATOM 431 CE2 TRP A 28 7.983 3.999 -0.183 1.00 0.00 C ATOM 432 CE3 TRP A 28 5.574 3.875 -0.061 1.00 0.00 C ATOM 433 CZ2 TRP A 28 8.049 4.751 0.987 1.00 0.00 C ATOM 434 CZ3 TRP A 28 5.641 4.621 1.100 1.00 0.00 C ATOM 435 CH2 TRP A 28 6.870 5.053 1.614 1.00 0.00 C ATOM 0 H TRP A 28 5.630 4.261 -3.997 1.00 0.00 H new ATOM 0 HA TRP A 28 7.494 2.254 -4.459 1.00 0.00 H new ATOM 0 HB2 TRP A 28 5.093 2.540 -2.634 1.00 0.00 H new ATOM 0 HB3 TRP A 28 6.067 1.083 -2.610 1.00 0.00 H new ATOM 0 HD1 TRP A 28 8.982 2.387 -2.848 1.00 0.00 H new ATOM 0 HE1 TRP A 28 9.981 3.727 -0.872 1.00 0.00 H new ATOM 0 HE3 TRP A 28 4.621 3.547 -0.450 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 8.996 5.084 1.385 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 4.729 4.875 1.620 1.00 0.00 H new ATOM 0 HH2 TRP A 28 6.888 5.636 2.523 1.00 0.00 H new ATOM 446 N VAL A 29 4.435 1.455 -5.382 1.00 0.00 N ATOM 447 CA VAL A 29 3.653 0.505 -6.163 1.00 0.00 C ATOM 448 C VAL A 29 4.127 0.464 -7.615 1.00 0.00 C ATOM 449 O VAL A 29 4.016 -0.563 -8.285 1.00 0.00 O ATOM 450 CB VAL A 29 2.151 0.858 -6.123 1.00 0.00 C ATOM 451 CG1 VAL A 29 1.351 -0.047 -7.049 1.00 0.00 C ATOM 452 CG2 VAL A 29 1.623 0.771 -4.700 1.00 0.00 C ATOM 0 H VAL A 29 3.905 2.259 -5.045 1.00 0.00 H new ATOM 0 HA VAL A 29 3.799 -0.478 -5.716 1.00 0.00 H new ATOM 0 HB VAL A 29 2.034 1.883 -6.474 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.296 0.224 -7.001 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.709 0.071 -8.072 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.473 -1.085 -6.739 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.563 1.023 -4.689 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.759 -0.243 -4.323 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.168 1.470 -4.066 1.00 0.00 H new ATOM 462 N SER A 30 4.651 1.587 -8.095 1.00 0.00 N ATOM 463 CA SER A 30 5.135 1.677 -9.469 1.00 0.00 C ATOM 464 C SER A 30 6.636 1.409 -9.548 1.00 0.00 C ATOM 465 O SER A 30 7.134 0.915 -10.559 1.00 0.00 O ATOM 466 CB SER A 30 4.823 3.057 -10.051 1.00 0.00 C ATOM 467 OG SER A 30 3.471 3.140 -10.472 1.00 0.00 O ATOM 0 H SER A 30 4.752 2.446 -7.555 1.00 0.00 H new ATOM 0 HA SER A 30 4.621 0.914 -10.054 1.00 0.00 H new ATOM 0 HB2 SER A 30 5.022 3.824 -9.303 1.00 0.00 H new ATOM 0 HB3 SER A 30 5.483 3.257 -10.895 1.00 0.00 H new ATOM 0 HG SER A 30 2.926 3.514 -9.749 1.00 0.00 H new ATOM 473 N GLU A 31 7.355 1.741 -8.479 1.00 0.00 N ATOM 474 CA GLU A 31 8.800 1.536 -8.438 1.00 0.00 C ATOM 475 C GLU A 31 9.151 0.070 -8.673 1.00 0.00 C ATOM 476 O GLU A 31 10.069 -0.244 -9.431 1.00 0.00 O ATOM 477 CB GLU A 31 9.369 2.002 -7.096 1.00 0.00 C ATOM 478 CG GLU A 31 10.541 2.961 -7.232 1.00 0.00 C ATOM 479 CD GLU A 31 11.799 2.277 -7.731 1.00 0.00 C ATOM 480 OE1 GLU A 31 12.025 1.106 -7.360 1.00 0.00 O ATOM 481 OE2 GLU A 31 12.558 2.912 -8.494 1.00 0.00 O ATOM 0 H GLU A 31 6.962 2.152 -7.632 1.00 0.00 H new ATOM 0 HA GLU A 31 9.246 2.129 -9.237 1.00 0.00 H new ATOM 0 HB2 GLU A 31 8.578 2.487 -6.524 1.00 0.00 H new ATOM 0 HB3 GLU A 31 9.688 1.131 -6.524 1.00 0.00 H new ATOM 0 HG2 GLU A 31 10.271 3.763 -7.919 1.00 0.00 H new ATOM 0 HG3 GLU A 31 10.742 3.423 -6.265 1.00 0.00 H new ATOM 488 N GLY A 32 8.415 -0.822 -8.018 1.00 0.00 N ATOM 489 CA GLY A 32 8.664 -2.243 -8.169 1.00 0.00 C ATOM 490 C GLY A 32 8.774 -2.968 -6.840 1.00 0.00 C ATOM 491 O GLY A 32 8.928 -4.190 -6.807 1.00 0.00 O ATOM 0 H GLY A 32 7.651 -0.586 -7.385 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.859 -2.688 -8.754 1.00 0.00 H new ATOM 0 HA3 GLY A 32 9.585 -2.387 -8.733 1.00 0.00 H new ATOM 495 N TYR A 33 8.695 -2.221 -5.740 1.00 0.00 N ATOM 496 CA TYR A 33 8.787 -2.809 -4.408 1.00 0.00 C ATOM 497 C TYR A 33 7.761 -3.925 -4.233 1.00 0.00 C ATOM 498 O TYR A 33 8.002 -4.896 -3.516 1.00 0.00 O ATOM 499 CB TYR A 33 8.576 -1.736 -3.338 1.00 0.00 C ATOM 500 CG TYR A 33 9.846 -1.021 -2.935 1.00 0.00 C ATOM 501 CD1 TYR A 33 10.370 -0.001 -3.718 1.00 0.00 C ATOM 502 CD2 TYR A 33 10.521 -1.368 -1.772 1.00 0.00 C ATOM 503 CE1 TYR A 33 11.531 0.656 -3.352 1.00 0.00 C ATOM 504 CE2 TYR A 33 11.682 -0.717 -1.399 1.00 0.00 C ATOM 505 CZ TYR A 33 12.182 0.294 -2.192 1.00 0.00 C ATOM 506 OH TYR A 33 13.337 0.946 -1.824 1.00 0.00 O ATOM 0 H TYR A 33 8.568 -1.209 -5.746 1.00 0.00 H new ATOM 0 HA TYR A 33 9.784 -3.235 -4.295 1.00 0.00 H new ATOM 0 HB2 TYR A 33 7.859 -1.003 -3.708 1.00 0.00 H new ATOM 0 HB3 TYR A 33 8.134 -2.198 -2.455 1.00 0.00 H new ATOM 0 HD1 TYR A 33 9.863 0.284 -4.628 1.00 0.00 H new ATOM 0 HD2 TYR A 33 10.132 -2.160 -1.149 1.00 0.00 H new ATOM 0 HE1 TYR A 33 11.925 1.448 -3.971 1.00 0.00 H new ATOM 0 HE2 TYR A 33 12.195 -0.999 -0.491 1.00 0.00 H new ATOM 0 HH TYR A 33 13.670 0.572 -0.982 1.00 0.00 H new ATOM 516 N PHE A 34 6.618 -3.779 -4.895 1.00 0.00 N ATOM 517 CA PHE A 34 5.554 -4.775 -4.814 1.00 0.00 C ATOM 518 C PHE A 34 5.397 -5.504 -6.147 1.00 0.00 C ATOM 519 O PHE A 34 4.492 -5.203 -6.925 1.00 0.00 O ATOM 520 CB PHE A 34 4.227 -4.116 -4.421 1.00 0.00 C ATOM 521 CG PHE A 34 4.374 -2.980 -3.444 1.00 0.00 C ATOM 522 CD1 PHE A 34 5.367 -2.999 -2.476 1.00 0.00 C ATOM 523 CD2 PHE A 34 3.515 -1.895 -3.496 1.00 0.00 C ATOM 524 CE1 PHE A 34 5.500 -1.956 -1.581 1.00 0.00 C ATOM 525 CE2 PHE A 34 3.643 -0.849 -2.603 1.00 0.00 C ATOM 526 CZ PHE A 34 4.637 -0.879 -1.645 1.00 0.00 C ATOM 0 H PHE A 34 6.404 -2.981 -5.493 1.00 0.00 H new ATOM 0 HA PHE A 34 5.827 -5.500 -4.047 1.00 0.00 H new ATOM 0 HB2 PHE A 34 3.736 -3.746 -5.321 1.00 0.00 H new ATOM 0 HB3 PHE A 34 3.572 -4.872 -3.988 1.00 0.00 H new ATOM 0 HD1 PHE A 34 6.044 -3.839 -2.422 1.00 0.00 H new ATOM 0 HD2 PHE A 34 2.736 -1.866 -4.243 1.00 0.00 H new ATOM 0 HE1 PHE A 34 6.278 -1.982 -0.832 1.00 0.00 H new ATOM 0 HE2 PHE A 34 2.966 -0.009 -2.654 1.00 0.00 H new ATOM 0 HZ PHE A 34 4.740 -0.062 -0.947 1.00 0.00 H new ATOM 536 N PRO A 35 6.283 -6.474 -6.427 1.00 0.00 N ATOM 537 CA PRO A 35 6.240 -7.247 -7.673 1.00 0.00 C ATOM 538 C PRO A 35 5.015 -8.150 -7.759 1.00 0.00 C ATOM 539 O PRO A 35 4.625 -8.580 -8.845 1.00 0.00 O ATOM 540 CB PRO A 35 7.519 -8.086 -7.621 1.00 0.00 C ATOM 541 CG PRO A 35 7.849 -8.188 -6.172 1.00 0.00 C ATOM 542 CD PRO A 35 7.394 -6.896 -5.554 1.00 0.00 C ATOM 0 HA PRO A 35 6.175 -6.599 -8.547 1.00 0.00 H new ATOM 0 HB2 PRO A 35 7.364 -9.071 -8.062 1.00 0.00 H new ATOM 0 HB3 PRO A 35 8.327 -7.611 -8.178 1.00 0.00 H new ATOM 0 HG2 PRO A 35 7.343 -9.039 -5.715 1.00 0.00 H new ATOM 0 HG3 PRO A 35 8.919 -8.336 -6.025 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.065 -7.037 -4.524 1.00 0.00 H new ATOM 0 HD3 PRO A 35 8.194 -6.156 -5.535 1.00 0.00 H new ATOM 550 N ASP A 36 4.411 -8.441 -6.610 1.00 0.00 N ATOM 551 CA ASP A 36 3.236 -9.297 -6.561 1.00 0.00 C ATOM 552 C ASP A 36 2.015 -8.541 -6.036 1.00 0.00 C ATOM 553 O ASP A 36 0.904 -9.072 -6.035 1.00 0.00 O ATOM 554 CB ASP A 36 3.519 -10.513 -5.678 1.00 0.00 C ATOM 555 CG ASP A 36 2.323 -11.436 -5.553 1.00 0.00 C ATOM 556 OD1 ASP A 36 2.164 -12.324 -6.418 1.00 0.00 O ATOM 557 OD2 ASP A 36 1.544 -11.272 -4.590 1.00 0.00 O ATOM 0 H ASP A 36 4.718 -8.095 -5.701 1.00 0.00 H new ATOM 0 HA ASP A 36 3.014 -9.626 -7.576 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.360 -11.069 -6.091 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.817 -10.175 -4.686 1.00 0.00 H new ATOM 562 N GLY A 37 2.223 -7.307 -5.582 1.00 0.00 N ATOM 563 CA GLY A 37 1.125 -6.520 -5.059 1.00 0.00 C ATOM 564 C GLY A 37 1.004 -6.648 -3.556 1.00 0.00 C ATOM 565 O GLY A 37 1.519 -7.598 -2.965 1.00 0.00 O ATOM 0 H GLY A 37 3.131 -6.842 -5.568 1.00 0.00 H new ATOM 0 HA2 GLY A 37 1.271 -5.473 -5.323 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.194 -6.840 -5.527 1.00 0.00 H new ATOM 569 N VAL A 38 0.327 -5.693 -2.934 1.00 0.00 N ATOM 570 CA VAL A 38 0.149 -5.709 -1.491 1.00 0.00 C ATOM 571 C VAL A 38 -1.303 -5.456 -1.112 1.00 0.00 C ATOM 572 O VAL A 38 -2.083 -4.934 -1.908 1.00 0.00 O ATOM 573 CB VAL A 38 1.039 -4.659 -0.803 1.00 0.00 C ATOM 574 CG1 VAL A 38 2.496 -5.091 -0.833 1.00 0.00 C ATOM 575 CG2 VAL A 38 0.872 -3.299 -1.462 1.00 0.00 C ATOM 0 H VAL A 38 -0.107 -4.899 -3.406 1.00 0.00 H new ATOM 0 HA VAL A 38 0.442 -6.702 -1.149 1.00 0.00 H new ATOM 0 HB VAL A 38 0.726 -4.576 0.238 1.00 0.00 H new ATOM 0 HG11 VAL A 38 3.110 -4.336 -0.342 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.604 -6.042 -0.311 1.00 0.00 H new ATOM 0 HG13 VAL A 38 2.820 -5.205 -1.867 1.00 0.00 H new ATOM 0 HG21 VAL A 38 1.510 -2.571 -0.961 1.00 0.00 H new ATOM 0 HG22 VAL A 38 1.155 -3.367 -2.513 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -0.168 -2.983 -1.386 1.00 0.00 H new ATOM 585 N TYR A 39 -1.658 -5.825 0.113 1.00 0.00 N ATOM 586 CA TYR A 39 -3.012 -5.636 0.606 1.00 0.00 C ATOM 587 C TYR A 39 -3.273 -4.158 0.861 1.00 0.00 C ATOM 588 O TYR A 39 -3.173 -3.685 1.993 1.00 0.00 O ATOM 589 CB TYR A 39 -3.213 -6.443 1.888 1.00 0.00 C ATOM 590 CG TYR A 39 -4.197 -7.580 1.741 1.00 0.00 C ATOM 591 CD1 TYR A 39 -4.048 -8.525 0.733 1.00 0.00 C ATOM 592 CD2 TYR A 39 -5.273 -7.708 2.609 1.00 0.00 C ATOM 593 CE1 TYR A 39 -4.947 -9.566 0.596 1.00 0.00 C ATOM 594 CE2 TYR A 39 -6.174 -8.747 2.478 1.00 0.00 C ATOM 595 CZ TYR A 39 -6.007 -9.673 1.470 1.00 0.00 C ATOM 596 OH TYR A 39 -6.903 -10.709 1.337 1.00 0.00 O ATOM 0 H TYR A 39 -1.023 -6.258 0.783 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.719 -5.988 -0.145 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -2.252 -6.845 2.208 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -3.558 -5.775 2.677 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -3.218 -8.445 0.047 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -5.408 -6.984 3.399 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -4.819 -10.293 -0.193 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -7.005 -8.834 3.162 1.00 0.00 H new ATOM 0 HH TYR A 39 -7.589 -10.639 2.033 1.00 0.00 H new ATOM 606 N CYS A 40 -3.589 -3.429 -0.204 1.00 0.00 N ATOM 607 CA CYS A 40 -3.841 -1.998 -0.101 1.00 0.00 C ATOM 608 C CYS A 40 -5.299 -1.699 0.224 1.00 0.00 C ATOM 609 O CYS A 40 -6.205 -2.438 -0.163 1.00 0.00 O ATOM 610 CB CYS A 40 -3.445 -1.296 -1.401 1.00 0.00 C ATOM 611 SG CYS A 40 -1.762 -0.635 -1.397 1.00 0.00 S ATOM 0 H CYS A 40 -3.676 -3.806 -1.148 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.232 -1.619 0.719 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.546 -2.000 -2.227 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -4.144 -0.481 -1.589 1.00 0.00 H new ATOM 0 HG CYS A 40 -1.497 -0.129 -0.229 1.00 0.00 H new ATOM 617 N ARG A 41 -5.511 -0.599 0.937 1.00 0.00 N ATOM 618 CA ARG A 41 -6.842 -0.170 1.325 1.00 0.00 C ATOM 619 C ARG A 41 -6.769 1.199 1.996 1.00 0.00 C ATOM 620 O ARG A 41 -5.854 1.470 2.773 1.00 0.00 O ATOM 621 CB ARG A 41 -7.478 -1.199 2.266 1.00 0.00 C ATOM 622 CG ARG A 41 -8.536 -0.620 3.192 1.00 0.00 C ATOM 623 CD ARG A 41 -9.725 -1.554 3.345 1.00 0.00 C ATOM 624 NE ARG A 41 -10.935 -0.832 3.732 1.00 0.00 N ATOM 625 CZ ARG A 41 -12.168 -1.309 3.575 1.00 0.00 C ATOM 626 NH1 ARG A 41 -12.360 -2.508 3.040 1.00 0.00 N ATOM 627 NH2 ARG A 41 -13.212 -0.585 3.954 1.00 0.00 N ATOM 0 H ARG A 41 -4.765 0.017 1.260 1.00 0.00 H new ATOM 0 HA ARG A 41 -7.465 -0.091 0.434 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -7.927 -1.993 1.669 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -6.694 -1.658 2.869 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -8.096 -0.428 4.171 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -8.875 0.339 2.801 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -9.899 -2.078 2.405 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -9.498 -2.312 4.095 1.00 0.00 H new ATOM 0 HE ARG A 41 -10.829 0.093 4.148 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -11.561 -3.069 2.747 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -13.307 -2.868 2.922 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -13.070 0.337 4.366 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -14.157 -0.950 3.834 1.00 0.00 H new ATOM 641 N LYS A 42 -7.739 2.056 1.699 1.00 0.00 N ATOM 642 CA LYS A 42 -7.781 3.386 2.280 1.00 0.00 C ATOM 643 C LYS A 42 -7.796 3.304 3.802 1.00 0.00 C ATOM 644 O LYS A 42 -8.609 2.589 4.388 1.00 0.00 O ATOM 645 CB LYS A 42 -9.016 4.132 1.778 1.00 0.00 C ATOM 646 CG LYS A 42 -8.792 4.862 0.463 1.00 0.00 C ATOM 647 CD LYS A 42 -9.999 5.704 0.079 1.00 0.00 C ATOM 648 CE LYS A 42 -10.562 5.289 -1.271 1.00 0.00 C ATOM 649 NZ LYS A 42 -11.850 5.973 -1.570 1.00 0.00 N ATOM 0 H LYS A 42 -8.506 1.850 1.059 1.00 0.00 H new ATOM 0 HA LYS A 42 -6.888 3.931 1.975 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.834 3.422 1.655 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -9.329 4.851 2.535 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -7.913 5.501 0.546 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -8.587 4.138 -0.326 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -10.771 5.605 0.842 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -9.715 6.756 0.048 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -9.838 5.520 -2.053 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -10.712 4.210 -1.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -12.200 5.663 -2.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -12.549 5.732 -0.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -11.702 7.002 -1.582 1.00 0.00 H new ATOM 663 N LEU A 43 -6.884 4.034 4.431 1.00 0.00 N ATOM 664 CA LEU A 43 -6.772 4.045 5.888 1.00 0.00 C ATOM 665 C LEU A 43 -8.140 4.189 6.551 1.00 0.00 C ATOM 666 O LEU A 43 -8.392 3.608 7.607 1.00 0.00 O ATOM 667 CB LEU A 43 -5.851 5.180 6.338 1.00 0.00 C ATOM 668 CG LEU A 43 -4.578 5.349 5.506 1.00 0.00 C ATOM 669 CD1 LEU A 43 -3.730 6.481 6.056 1.00 0.00 C ATOM 670 CD2 LEU A 43 -3.783 4.053 5.475 1.00 0.00 C ATOM 0 H LEU A 43 -6.207 4.630 3.954 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.346 3.091 6.197 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -6.411 6.115 6.311 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.568 5.008 7.376 1.00 0.00 H new ATOM 0 HG LEU A 43 -4.866 5.599 4.485 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.829 6.587 5.452 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -4.299 7.410 6.025 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.452 6.260 7.087 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -2.882 4.193 4.879 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -3.506 3.772 6.491 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -4.391 3.264 5.033 1.00 0.00 H new ATOM 753 N PHE A 50 -9.822 -5.468 2.277 1.00 0.00 N ATOM 754 CA PHE A 50 -8.616 -4.940 1.640 1.00 0.00 C ATOM 755 C PHE A 50 -8.644 -5.154 0.128 1.00 0.00 C ATOM 756 O PHE A 50 -9.462 -5.916 -0.387 1.00 0.00 O ATOM 757 CB PHE A 50 -7.372 -5.602 2.237 1.00 0.00 C ATOM 758 CG PHE A 50 -6.749 -4.812 3.351 1.00 0.00 C ATOM 759 CD1 PHE A 50 -7.173 -4.982 4.660 1.00 0.00 C ATOM 760 CD2 PHE A 50 -5.739 -3.901 3.090 1.00 0.00 C ATOM 761 CE1 PHE A 50 -6.601 -4.255 5.687 1.00 0.00 C ATOM 762 CE2 PHE A 50 -5.163 -3.171 4.114 1.00 0.00 C ATOM 763 CZ PHE A 50 -5.596 -3.349 5.414 1.00 0.00 C ATOM 0 HA PHE A 50 -8.581 -3.867 1.829 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -7.640 -6.591 2.609 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -6.634 -5.747 1.448 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -7.959 -5.690 4.880 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -5.397 -3.759 2.075 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -6.940 -4.396 6.703 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -4.376 -2.463 3.898 1.00 0.00 H new ATOM 0 HZ PHE A 50 -5.149 -2.780 6.216 1.00 0.00 H new ATOM 773 N TYR A 51 -7.746 -4.472 -0.577 1.00 0.00 N ATOM 774 CA TYR A 51 -7.670 -4.584 -2.027 1.00 0.00 C ATOM 775 C TYR A 51 -6.218 -4.589 -2.496 1.00 0.00 C ATOM 776 O TYR A 51 -5.438 -3.704 -2.147 1.00 0.00 O ATOM 777 CB TYR A 51 -8.427 -3.429 -2.687 1.00 0.00 C ATOM 778 CG TYR A 51 -9.837 -3.784 -3.100 1.00 0.00 C ATOM 779 CD1 TYR A 51 -10.079 -4.513 -4.258 1.00 0.00 C ATOM 780 CD2 TYR A 51 -10.925 -3.388 -2.332 1.00 0.00 C ATOM 781 CE1 TYR A 51 -11.368 -4.838 -4.639 1.00 0.00 C ATOM 782 CE2 TYR A 51 -12.216 -3.710 -2.707 1.00 0.00 C ATOM 783 CZ TYR A 51 -12.432 -4.435 -3.860 1.00 0.00 C ATOM 784 OH TYR A 51 -13.717 -4.756 -4.236 1.00 0.00 O ATOM 0 H TYR A 51 -7.062 -3.837 -0.166 1.00 0.00 H new ATOM 0 HA TYR A 51 -8.131 -5.527 -2.320 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -8.461 -2.587 -1.996 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -7.873 -3.098 -3.565 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -9.248 -4.831 -4.870 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -10.760 -2.820 -1.428 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -11.540 -5.405 -5.542 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -13.052 -3.395 -2.100 1.00 0.00 H new ATOM 0 HH TYR A 51 -14.349 -4.398 -3.578 1.00 0.00 H new ATOM 794 N ASN A 52 -5.865 -5.592 -3.292 1.00 0.00 N ATOM 795 CA ASN A 52 -4.508 -5.713 -3.812 1.00 0.00 C ATOM 796 C ASN A 52 -4.115 -4.467 -4.600 1.00 0.00 C ATOM 797 O ASN A 52 -4.868 -3.998 -5.454 1.00 0.00 O ATOM 798 CB ASN A 52 -4.390 -6.951 -4.702 1.00 0.00 C ATOM 799 CG ASN A 52 -2.963 -7.216 -5.138 1.00 0.00 C ATOM 800 OD1 ASN A 52 -2.088 -6.363 -4.991 1.00 0.00 O ATOM 801 ND2 ASN A 52 -2.721 -8.405 -5.679 1.00 0.00 N ATOM 0 H ASN A 52 -6.499 -6.333 -3.591 1.00 0.00 H new ATOM 0 HA ASN A 52 -3.828 -5.816 -2.966 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -4.770 -7.819 -4.164 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -5.018 -6.823 -5.583 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.779 -8.641 -5.992 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -3.477 -9.082 -5.782 1.00 0.00 H new ATOM 808 N SER A 53 -2.933 -3.933 -4.307 1.00 0.00 N ATOM 809 CA SER A 53 -2.440 -2.740 -4.988 1.00 0.00 C ATOM 810 C SER A 53 -2.479 -2.917 -6.503 1.00 0.00 C ATOM 811 O SER A 53 -2.632 -1.949 -7.248 1.00 0.00 O ATOM 812 CB SER A 53 -1.012 -2.425 -4.538 1.00 0.00 C ATOM 813 OG SER A 53 -0.193 -3.580 -4.596 1.00 0.00 O ATOM 0 H SER A 53 -2.298 -4.308 -3.602 1.00 0.00 H new ATOM 0 HA SER A 53 -3.092 -1.908 -4.722 1.00 0.00 H new ATOM 0 HB2 SER A 53 -0.591 -1.645 -5.172 1.00 0.00 H new ATOM 0 HB3 SER A 53 -1.026 -2.036 -3.520 1.00 0.00 H new ATOM 0 HG SER A 53 0.732 -3.316 -4.782 1.00 0.00 H new ATOM 819 N LYS A 54 -2.343 -4.161 -6.951 1.00 0.00 N ATOM 820 CA LYS A 54 -2.365 -4.466 -8.376 1.00 0.00 C ATOM 821 C LYS A 54 -3.796 -4.501 -8.915 1.00 0.00 C ATOM 822 O LYS A 54 -4.008 -4.699 -10.112 1.00 0.00 O ATOM 823 CB LYS A 54 -1.677 -5.807 -8.640 1.00 0.00 C ATOM 824 CG LYS A 54 -0.167 -5.701 -8.776 1.00 0.00 C ATOM 825 CD LYS A 54 0.471 -7.065 -8.982 1.00 0.00 C ATOM 826 CE LYS A 54 1.982 -6.960 -9.107 1.00 0.00 C ATOM 827 NZ LYS A 54 2.425 -6.960 -10.528 1.00 0.00 N ATOM 0 H LYS A 54 -2.216 -4.974 -6.348 1.00 0.00 H new ATOM 0 HA LYS A 54 -1.825 -3.674 -8.895 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -1.913 -6.493 -7.826 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -2.086 -6.242 -9.552 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.079 -5.052 -9.617 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.248 -5.235 -7.882 1.00 0.00 H new ATOM 0 HD2 LYS A 54 0.218 -7.716 -8.145 1.00 0.00 H new ATOM 0 HD3 LYS A 54 0.062 -7.527 -9.880 1.00 0.00 H new ATOM 0 HE2 LYS A 54 2.323 -6.046 -8.621 1.00 0.00 H new ATOM 0 HE3 LYS A 54 2.448 -7.794 -8.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 3.462 -6.887 -10.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 2.122 -7.843 -10.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 2.001 -6.150 -11.024 1.00 0.00 H new ATOM 841 N ARG A 55 -4.774 -4.309 -8.031 1.00 0.00 N ATOM 842 CA ARG A 55 -6.177 -4.323 -8.434 1.00 0.00 C ATOM 843 C ARG A 55 -6.850 -2.975 -8.170 1.00 0.00 C ATOM 844 O ARG A 55 -8.053 -2.825 -8.384 1.00 0.00 O ATOM 845 CB ARG A 55 -6.929 -5.433 -7.697 1.00 0.00 C ATOM 846 CG ARG A 55 -8.199 -5.878 -8.403 1.00 0.00 C ATOM 847 CD ARG A 55 -8.958 -6.910 -7.585 1.00 0.00 C ATOM 848 NE ARG A 55 -8.275 -8.201 -7.562 1.00 0.00 N ATOM 849 CZ ARG A 55 -8.802 -9.309 -7.049 1.00 0.00 C ATOM 850 NH1 ARG A 55 -10.018 -9.289 -6.516 1.00 0.00 N ATOM 851 NH2 ARG A 55 -8.112 -10.442 -7.068 1.00 0.00 N ATOM 0 H ARG A 55 -4.621 -4.143 -7.036 1.00 0.00 H new ATOM 0 HA ARG A 55 -6.211 -4.514 -9.507 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -6.268 -6.292 -7.579 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -7.182 -5.086 -6.695 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -8.838 -5.014 -8.584 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -7.947 -6.298 -9.377 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -9.079 -6.546 -6.565 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -9.958 -7.036 -7.999 1.00 0.00 H new ATOM 0 HE ARG A 55 -7.339 -8.256 -7.963 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -10.553 -8.421 -6.499 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -10.417 -10.142 -6.124 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -7.177 -10.463 -7.476 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -8.516 -11.292 -6.675 1.00 0.00 H new ATOM 865 N ILE A 56 -6.074 -1.999 -7.709 1.00 0.00 N ATOM 866 CA ILE A 56 -6.605 -0.672 -7.426 1.00 0.00 C ATOM 867 C ILE A 56 -6.264 0.300 -8.552 1.00 0.00 C ATOM 868 O ILE A 56 -5.253 0.141 -9.236 1.00 0.00 O ATOM 869 CB ILE A 56 -6.062 -0.122 -6.091 1.00 0.00 C ATOM 870 CG1 ILE A 56 -6.460 -1.049 -4.940 1.00 0.00 C ATOM 871 CG2 ILE A 56 -6.571 1.294 -5.844 1.00 0.00 C ATOM 872 CD1 ILE A 56 -6.162 -0.481 -3.568 1.00 0.00 C ATOM 0 H ILE A 56 -5.076 -2.103 -7.524 1.00 0.00 H new ATOM 0 HA ILE A 56 -7.688 -0.767 -7.349 1.00 0.00 H new ATOM 0 HB ILE A 56 -4.974 -0.083 -6.147 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -7.526 -1.264 -5.011 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -5.936 -1.998 -5.052 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -6.176 1.663 -4.897 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -6.241 1.946 -6.653 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -7.660 1.287 -5.805 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -6.471 -1.194 -2.804 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -5.092 -0.293 -3.477 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -6.708 0.453 -3.435 1.00 0.00 H new ATOM 884 N ASP A 57 -7.114 1.302 -8.738 1.00 0.00 N ATOM 885 CA ASP A 57 -6.904 2.298 -9.781 1.00 0.00 C ATOM 886 C ASP A 57 -6.548 3.652 -9.175 1.00 0.00 C ATOM 887 O ASP A 57 -7.425 4.468 -8.893 1.00 0.00 O ATOM 888 CB ASP A 57 -8.156 2.424 -10.650 1.00 0.00 C ATOM 889 CG ASP A 57 -7.844 2.924 -12.047 1.00 0.00 C ATOM 890 OD1 ASP A 57 -6.647 3.026 -12.390 1.00 0.00 O ATOM 891 OD2 ASP A 57 -8.798 3.215 -12.800 1.00 0.00 O ATOM 0 H ASP A 57 -7.956 1.447 -8.180 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.071 1.971 -10.403 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -8.648 1.454 -10.716 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -8.859 3.106 -10.172 1.00 0.00 H new ATOM 896 N PHE A 58 -5.255 3.878 -8.976 1.00 0.00 N ATOM 897 CA PHE A 58 -4.774 5.129 -8.400 1.00 0.00 C ATOM 898 C PHE A 58 -5.057 6.315 -9.321 1.00 0.00 C ATOM 899 O PHE A 58 -4.997 7.469 -8.895 1.00 0.00 O ATOM 900 CB PHE A 58 -3.273 5.035 -8.121 1.00 0.00 C ATOM 901 CG PHE A 58 -2.921 4.050 -7.043 1.00 0.00 C ATOM 902 CD1 PHE A 58 -3.636 4.016 -5.855 1.00 0.00 C ATOM 903 CD2 PHE A 58 -1.875 3.158 -7.216 1.00 0.00 C ATOM 904 CE1 PHE A 58 -3.313 3.113 -4.861 1.00 0.00 C ATOM 905 CE2 PHE A 58 -1.547 2.252 -6.225 1.00 0.00 C ATOM 906 CZ PHE A 58 -2.267 2.229 -5.045 1.00 0.00 C ATOM 0 H PHE A 58 -4.519 3.210 -9.205 1.00 0.00 H new ATOM 0 HA PHE A 58 -5.309 5.293 -7.465 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -2.758 4.754 -9.040 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.903 6.020 -7.836 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -4.455 4.704 -5.705 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -1.309 3.171 -8.136 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -3.878 3.098 -3.940 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -0.729 1.563 -6.372 1.00 0.00 H new ATOM 0 HZ PHE A 58 -2.013 1.522 -4.269 1.00 0.00 H new ATOM 916 N ASP A 59 -5.360 6.029 -10.584 1.00 0.00 N ATOM 917 CA ASP A 59 -5.644 7.078 -11.558 1.00 0.00 C ATOM 918 C ASP A 59 -6.998 7.735 -11.295 1.00 0.00 C ATOM 919 O ASP A 59 -7.255 8.846 -11.759 1.00 0.00 O ATOM 920 CB ASP A 59 -5.613 6.505 -12.977 1.00 0.00 C ATOM 921 CG ASP A 59 -5.634 7.588 -14.037 1.00 0.00 C ATOM 922 OD1 ASP A 59 -4.970 8.627 -13.837 1.00 0.00 O ATOM 923 OD2 ASP A 59 -6.315 7.399 -15.067 1.00 0.00 O ATOM 0 H ASP A 59 -5.415 5.081 -10.956 1.00 0.00 H new ATOM 0 HA ASP A 59 -4.872 7.841 -11.457 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -4.717 5.896 -13.101 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -6.469 5.845 -13.118 1.00 0.00 H new ATOM 928 N LEU A 60 -7.863 7.046 -10.557 1.00 0.00 N ATOM 929 CA LEU A 60 -9.184 7.570 -10.246 1.00 0.00 C ATOM 930 C LEU A 60 -9.209 8.216 -8.866 1.00 0.00 C ATOM 931 O LEU A 60 -10.241 8.228 -8.194 1.00 0.00 O ATOM 932 CB LEU A 60 -10.232 6.457 -10.320 1.00 0.00 C ATOM 933 CG LEU A 60 -10.010 5.427 -11.428 1.00 0.00 C ATOM 934 CD1 LEU A 60 -11.116 4.384 -11.416 1.00 0.00 C ATOM 935 CD2 LEU A 60 -9.935 6.112 -12.784 1.00 0.00 C ATOM 0 H LEU A 60 -7.671 6.124 -10.164 1.00 0.00 H new ATOM 0 HA LEU A 60 -9.422 8.334 -10.986 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -10.255 5.937 -9.362 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -11.213 6.912 -10.460 1.00 0.00 H new ATOM 0 HG LEU A 60 -9.061 4.922 -11.245 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -10.941 3.659 -12.211 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -11.123 3.872 -10.454 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -12.078 4.872 -11.574 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -9.777 5.364 -13.561 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -10.868 6.643 -12.976 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -9.107 6.821 -12.788 1.00 0.00 H new ATOM 1067 N PRO B 68 10.171 0.853 2.249 1.00 0.01 N ATOM 1068 CA PRO B 68 8.890 0.900 2.961 1.00 0.00 C ATOM 1069 C PRO B 68 8.892 0.016 4.205 1.00 0.01 C ATOM 1070 O PRO B 68 9.791 -0.805 4.391 1.00 0.00 O ATOM 1071 CB PRO B 68 7.882 0.371 1.936 1.00 0.01 C ATOM 1072 CG PRO B 68 8.532 0.582 0.612 1.00 0.01 C ATOM 1073 CD PRO B 68 10.008 0.429 0.847 1.00 0.00 C ATOM 0 HA PRO B 68 8.662 1.905 3.318 1.00 0.00 H new ATOM 0 HB2 PRO B 68 7.664 -0.683 2.105 1.00 0.01 H new ATOM 0 HB3 PRO B 68 6.935 0.907 2.001 1.00 0.01 H new ATOM 0 HG2 PRO B 68 8.176 -0.145 -0.118 1.00 0.01 H new ATOM 0 HG3 PRO B 68 8.300 1.571 0.217 1.00 0.01 H new ATOM 0 HD2 PRO B 68 10.335 -0.600 0.697 1.00 0.00 H new ATOM 0 HD3 PRO B 68 10.591 1.051 0.168 1.00 0.00 H new ATOM 1081 N PRO B 69 7.880 0.168 5.078 1.00 0.01 N ATOM 1082 CA PRO B 69 7.778 -0.628 6.303 1.00 0.01 C ATOM 1083 C PRO B 69 7.569 -2.109 6.014 1.00 0.01 C ATOM 1084 O PRO B 69 7.493 -2.523 4.857 1.00 0.01 O ATOM 1085 CB PRO B 69 6.555 -0.054 7.023 1.00 0.01 C ATOM 1086 CG PRO B 69 5.777 0.673 5.977 1.00 0.00 C ATOM 1087 CD PRO B 69 6.765 1.120 4.933 1.00 0.01 C ATOM 0 HA PRO B 69 8.694 -0.571 6.891 1.00 0.01 H new ATOM 0 HB2 PRO B 69 5.959 -0.847 7.475 1.00 0.01 H new ATOM 0 HB3 PRO B 69 6.854 0.618 7.827 1.00 0.01 H new ATOM 0 HG2 PRO B 69 5.018 0.025 5.539 1.00 0.00 H new ATOM 0 HG3 PRO B 69 5.256 1.528 6.407 1.00 0.00 H new ATOM 0 HD2 PRO B 69 6.334 1.083 3.932 1.00 0.01 H new ATOM 0 HD3 PRO B 69 7.090 2.146 5.103 1.00 0.01 H new ATOM 1095 N GLY B 70 7.476 -2.901 7.075 1.00 0.44 N ATOM 1096 CA GLY B 70 7.273 -4.328 6.920 1.00 0.65 C ATOM 1097 C GLY B 70 8.565 -5.070 6.641 1.00 0.50 C ATOM 1098 O GLY B 70 9.130 -5.699 7.534 1.00 0.56 O ATOM 0 H GLY B 70 7.538 -2.580 8.041 1.00 0.44 H new ATOM 0 HA2 GLY B 70 6.816 -4.727 7.826 1.00 0.65 H new ATOM 0 HA3 GLY B 70 6.572 -4.506 6.104 1.00 0.65 H new