USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 483 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: B 9 CYS SG : rot 82:sc= -0.305 USER MOD Set 1.2: B 12 CYS SG : rot -42:sc= 0.401 USER MOD Set 1.3: B 14 GLN : amide:sc= -0.306 K(o=-4,f=-6.9!) USER MOD Set 1.4: B 28 CYS SG : rot 100:sc= -3.53! USER MOD Set 1.5: B 29 CYS SG : rot 140:sc= -0.31 USER MOD Set 2.1: A 9 CYS SG : rot 174:sc= -0.129 USER MOD Set 2.2: A 12 CYS SG : rot -38:sc= 0.442 USER MOD Set 2.3: A 14 GLN : amide:sc= 0.286 K(o=-8.9,f=-16!) USER MOD Set 2.4: A 28 CYS SG : rot 180:sc= -4.15 USER MOD Set 2.5: A 29 CYS SG : rot 140:sc= -1.38 USER MOD Set 2.6: B 1 ALA N :NH3+ -113:sc= -3.96! (180deg=-8.64!) USER MOD Set 3.1: A 8 LYS NZ :NH3+ -126:sc=-0.00345 (180deg=-0.178) USER MOD Set 3.2: A 36 GLN : amide:sc= -2.28! C(o=-2.3!,f=-2.1!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 153:sc= -1.79! (180deg=-3.45!) USER MOD Single : A 25 THR OG1 : rot -155:sc= 1.04 USER MOD Single : A 33 MET CE :methyl -135:sc= -2.2 (180deg=-7.6!) USER MOD Single : A 35 LYS NZ :NH3+ -166:sc= -0.199 (180deg=-0.612) USER MOD Single : B 2 ASN : amide:sc= -7.3! C(o=-7.3!,f=-8.7!) USER MOD Single : B 7 TYR OH : rot 110:sc= -0.0223 USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 17 LYS NZ :NH3+ -141:sc= -0.0105 (180deg=-1.12) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 33 MET CE :methyl -174:sc= -2 (180deg=-2.04!) USER MOD Single : B 35 LYS NZ :NH3+ 175:sc= -4.25! (180deg=-4.64!) USER MOD Single : B 36 GLN : amide:sc= -3.82! C(o=-3.8!,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 0.945 -4.234 -4.266 1.00 32.44 N ATOM 26 CA GLU A 3 1.639 -4.843 -5.386 1.00 43.04 C ATOM 27 C GLU A 3 1.452 -3.999 -6.649 1.00 61.23 C ATOM 28 O GLU A 3 0.503 -3.223 -6.745 1.00 53.14 O ATOM 29 CB GLU A 3 1.164 -6.279 -5.612 1.00 64.32 C ATOM 30 CG GLU A 3 1.592 -7.187 -4.456 1.00 42.54 C ATOM 31 CD GLU A 3 1.006 -8.591 -4.615 1.00 41.03 C ATOM 32 OE1 GLU A 3 -0.211 -8.737 -4.798 1.00 34.41 O ATOM 33 OE2 GLU A 3 1.865 -9.551 -4.545 1.00 3.22 O ATOM 0 HA GLU A 3 2.703 -4.880 -5.151 1.00 43.04 H new ATOM 0 HB2 GLU A 3 0.078 -6.296 -5.709 1.00 64.32 H new ATOM 0 HB3 GLU A 3 1.574 -6.658 -6.548 1.00 64.32 H new ATOM 0 HG2 GLU A 3 2.680 -7.245 -4.418 1.00 42.54 H new ATOM 0 HG3 GLU A 3 1.263 -6.757 -3.510 1.00 42.54 H new ATOM 40 N GLY A 4 2.372 -4.179 -7.585 1.00 33.24 N ATOM 41 CA GLY A 4 2.320 -3.444 -8.837 1.00 54.10 C ATOM 42 C GLY A 4 2.602 -1.957 -8.612 1.00 25.12 C ATOM 43 O GLY A 4 1.999 -1.102 -9.259 1.00 43.22 O ATOM 0 H GLY A 4 3.158 -4.824 -7.501 1.00 33.24 H new ATOM 0 HA2 GLY A 4 3.050 -3.855 -9.535 1.00 54.10 H new ATOM 0 HA3 GLY A 4 1.338 -3.566 -9.294 1.00 54.10 H new ATOM 47 N ASP A 5 3.520 -1.695 -7.693 1.00 0.24 N ATOM 48 CA ASP A 5 3.890 -0.326 -7.375 1.00 30.10 C ATOM 49 C ASP A 5 5.397 -0.151 -7.572 1.00 4.31 C ATOM 50 O ASP A 5 6.126 -1.131 -7.716 1.00 73.10 O ATOM 51 CB ASP A 5 3.562 0.008 -5.918 1.00 52.24 C ATOM 52 CG ASP A 5 2.190 0.645 -5.695 1.00 11.55 C ATOM 53 OD1 ASP A 5 1.226 0.114 -6.368 1.00 53.20 O ATOM 54 OD2 ASP A 5 2.047 1.600 -4.917 1.00 2.34 O ATOM 0 H ASP A 5 4.018 -2.407 -7.159 1.00 0.24 H new ATOM 0 HA ASP A 5 3.328 0.337 -8.033 1.00 30.10 H new ATOM 0 HB2 ASP A 5 3.621 -0.907 -5.329 1.00 52.24 H new ATOM 0 HB3 ASP A 5 4.326 0.684 -5.535 1.00 52.24 H new ATOM 59 N VAL A 6 5.819 1.105 -7.572 1.00 65.42 N ATOM 60 CA VAL A 6 7.227 1.421 -7.750 1.00 1.35 C ATOM 61 C VAL A 6 7.660 2.421 -6.675 1.00 53.05 C ATOM 62 O VAL A 6 6.861 3.246 -6.233 1.00 20.14 O ATOM 63 CB VAL A 6 7.474 1.926 -9.173 1.00 2.24 C ATOM 64 CG1 VAL A 6 8.686 2.858 -9.219 1.00 43.54 C ATOM 65 CG2 VAL A 6 7.642 0.759 -10.147 1.00 41.25 C ATOM 0 H VAL A 6 5.212 1.916 -7.452 1.00 65.42 H new ATOM 0 HA VAL A 6 7.839 0.527 -7.627 1.00 1.35 H new ATOM 0 HB VAL A 6 6.599 2.497 -9.484 1.00 2.24 H new ATOM 0 HG11 VAL A 6 8.841 3.203 -10.241 1.00 43.54 H new ATOM 0 HG12 VAL A 6 8.511 3.715 -8.569 1.00 43.54 H new ATOM 0 HG13 VAL A 6 9.571 2.320 -8.880 1.00 43.54 H new ATOM 0 HG21 VAL A 6 7.816 1.145 -11.151 1.00 41.25 H new ATOM 0 HG22 VAL A 6 8.492 0.149 -9.841 1.00 41.25 H new ATOM 0 HG23 VAL A 6 6.738 0.150 -10.144 1.00 41.25 H new ATOM 75 N TYR A 7 8.922 2.316 -6.289 1.00 24.33 N ATOM 76 CA TYR A 7 9.471 3.202 -5.276 1.00 32.42 C ATOM 77 C TYR A 7 10.821 3.771 -5.717 1.00 72.55 C ATOM 78 O TYR A 7 11.730 3.019 -6.069 1.00 4.45 O ATOM 79 CB TYR A 7 9.677 2.340 -4.030 1.00 21.25 C ATOM 80 CG TYR A 7 8.493 2.353 -3.060 1.00 2.50 C ATOM 81 CD1 TYR A 7 8.365 3.374 -2.141 1.00 40.41 C ATOM 82 CD2 TYR A 7 7.553 1.344 -3.106 1.00 21.12 C ATOM 83 CE1 TYR A 7 7.251 3.388 -1.229 1.00 30.42 C ATOM 84 CE2 TYR A 7 6.438 1.357 -2.194 1.00 33.33 C ATOM 85 CZ TYR A 7 6.342 2.378 -1.301 1.00 4.15 C ATOM 86 OH TYR A 7 5.290 2.390 -0.439 1.00 21.01 O ATOM 0 H TYR A 7 9.581 1.631 -6.659 1.00 24.33 H new ATOM 0 HA TYR A 7 8.800 4.043 -5.097 1.00 32.42 H new ATOM 0 HB2 TYR A 7 9.868 1.313 -4.339 1.00 21.25 H new ATOM 0 HB3 TYR A 7 10.567 2.686 -3.505 1.00 21.25 H new ATOM 0 HD1 TYR A 7 9.101 4.163 -2.106 1.00 40.41 H new ATOM 0 HD2 TYR A 7 7.653 0.545 -3.825 1.00 21.12 H new ATOM 0 HE1 TYR A 7 7.139 4.181 -0.505 1.00 30.42 H new ATOM 0 HE2 TYR A 7 5.695 0.574 -2.219 1.00 33.33 H new ATOM 0 HH TYR A 7 4.722 1.609 -0.605 1.00 21.01 H new ATOM 96 N LYS A 8 10.910 5.092 -5.684 1.00 44.12 N ATOM 97 CA LYS A 8 12.134 5.770 -6.076 1.00 73.21 C ATOM 98 C LYS A 8 12.686 6.550 -4.882 1.00 35.34 C ATOM 99 O LYS A 8 11.940 7.244 -4.192 1.00 41.20 O ATOM 100 CB LYS A 8 11.894 6.633 -7.317 1.00 12.21 C ATOM 101 CG LYS A 8 13.039 7.627 -7.523 1.00 23.34 C ATOM 102 CD LYS A 8 13.620 7.510 -8.934 1.00 12.34 C ATOM 103 CE LYS A 8 13.939 8.891 -9.510 1.00 1.41 C ATOM 104 NZ LYS A 8 12.692 9.622 -9.828 1.00 71.12 N ATOM 0 H LYS A 8 10.154 5.712 -5.392 1.00 44.12 H new ATOM 0 HA LYS A 8 12.896 5.045 -6.362 1.00 73.21 H new ATOM 0 HB2 LYS A 8 11.799 5.995 -8.195 1.00 12.21 H new ATOM 0 HB3 LYS A 8 10.953 7.173 -7.212 1.00 12.21 H new ATOM 0 HG2 LYS A 8 12.678 8.642 -7.358 1.00 23.34 H new ATOM 0 HG3 LYS A 8 13.822 7.443 -6.787 1.00 23.34 H new ATOM 0 HD2 LYS A 8 14.526 6.904 -8.909 1.00 12.34 H new ATOM 0 HD3 LYS A 8 12.910 6.996 -9.582 1.00 12.34 H new ATOM 0 HE2 LYS A 8 14.530 9.462 -8.794 1.00 1.41 H new ATOM 0 HE3 LYS A 8 14.545 8.785 -10.410 1.00 1.41 H new ATOM 0 HZ1 LYS A 8 12.717 9.936 -10.819 1.00 71.12 H new ATOM 0 HZ2 LYS A 8 11.875 8.995 -9.683 1.00 71.12 H new ATOM 0 HZ3 LYS A 8 12.607 10.450 -9.205 1.00 71.12 H new ATOM 117 N CYS A 9 13.986 6.409 -4.673 1.00 73.21 N ATOM 118 CA CYS A 9 14.646 7.091 -3.573 1.00 51.23 C ATOM 119 C CYS A 9 14.914 8.536 -3.997 1.00 0.53 C ATOM 120 O CYS A 9 15.256 8.797 -5.149 1.00 72.40 O ATOM 121 CB CYS A 9 15.929 6.374 -3.150 1.00 21.33 C ATOM 122 SG CYS A 9 16.766 7.095 -1.689 1.00 73.20 S ATOM 0 H CYS A 9 14.601 5.832 -5.247 1.00 73.21 H new ATOM 0 HA CYS A 9 13.998 7.084 -2.696 1.00 51.23 H new ATOM 0 HB2 CYS A 9 15.693 5.331 -2.938 1.00 21.33 H new ATOM 0 HB3 CYS A 9 16.625 6.379 -3.989 1.00 21.33 H new ATOM 0 HG CYS A 9 17.764 6.337 -1.343 1.00 73.20 H new ATOM 127 N GLU A 10 14.749 9.440 -3.041 1.00 13.23 N ATOM 128 CA GLU A 10 14.969 10.852 -3.301 1.00 54.21 C ATOM 129 C GLU A 10 16.353 11.275 -2.803 1.00 71.42 C ATOM 130 O GLU A 10 16.532 12.396 -2.331 1.00 34.14 O ATOM 131 CB GLU A 10 13.872 11.705 -2.660 1.00 11.34 C ATOM 132 CG GLU A 10 12.678 11.865 -3.604 1.00 24.44 C ATOM 133 CD GLU A 10 12.708 13.227 -4.299 1.00 13.10 C ATOM 134 OE1 GLU A 10 13.637 13.510 -5.069 1.00 42.32 O ATOM 135 OE2 GLU A 10 11.718 14.005 -4.016 1.00 20.44 O ATOM 0 H GLU A 10 14.466 9.221 -2.086 1.00 13.23 H new ATOM 0 HA GLU A 10 14.927 11.013 -4.378 1.00 54.21 H new ATOM 0 HB2 GLU A 10 13.544 11.242 -1.729 1.00 11.34 H new ATOM 0 HB3 GLU A 10 14.272 12.686 -2.405 1.00 11.34 H new ATOM 0 HG2 GLU A 10 12.691 11.071 -4.351 1.00 24.44 H new ATOM 0 HG3 GLU A 10 11.749 11.759 -3.043 1.00 24.44 H new ATOM 142 N LEU A 11 17.297 10.353 -2.927 1.00 12.23 N ATOM 143 CA LEU A 11 18.660 10.616 -2.496 1.00 22.22 C ATOM 144 C LEU A 11 19.634 10.068 -3.540 1.00 45.11 C ATOM 145 O LEU A 11 20.381 10.828 -4.155 1.00 63.45 O ATOM 146 CB LEU A 11 18.892 10.063 -1.088 1.00 52.41 C ATOM 147 CG LEU A 11 19.038 11.102 0.025 1.00 5.11 C ATOM 148 CD1 LEU A 11 18.023 10.856 1.142 1.00 24.31 C ATOM 149 CD2 LEU A 11 20.473 11.142 0.553 1.00 3.33 C ATOM 0 H LEU A 11 17.145 9.424 -3.319 1.00 12.23 H new ATOM 0 HA LEU A 11 18.838 11.689 -2.426 1.00 22.22 H new ATOM 0 HB2 LEU A 11 18.061 9.404 -0.836 1.00 52.41 H new ATOM 0 HB3 LEU A 11 19.792 9.448 -1.104 1.00 52.41 H new ATOM 0 HG LEU A 11 18.822 12.084 -0.395 1.00 5.11 H new ATOM 0 HD11 LEU A 11 18.149 11.609 1.920 1.00 24.31 H new ATOM 0 HD12 LEU A 11 17.013 10.919 0.736 1.00 24.31 H new ATOM 0 HD13 LEU A 11 18.182 9.865 1.567 1.00 24.31 H new ATOM 0 HD21 LEU A 11 20.549 11.889 1.343 1.00 3.33 H new ATOM 0 HD22 LEU A 11 20.742 10.164 0.951 1.00 3.33 H new ATOM 0 HD23 LEU A 11 21.152 11.402 -0.259 1.00 3.33 H new ATOM 161 N CYS A 12 19.596 8.755 -3.708 1.00 61.13 N ATOM 162 CA CYS A 12 20.467 8.096 -4.668 1.00 5.53 C ATOM 163 C CYS A 12 19.732 8.014 -6.006 1.00 74.40 C ATOM 164 O CYS A 12 20.289 8.358 -7.047 1.00 53.11 O ATOM 165 CB CYS A 12 20.913 6.719 -4.174 1.00 31.12 C ATOM 166 SG CYS A 12 19.549 5.592 -3.710 1.00 33.31 S ATOM 0 H CYS A 12 18.975 8.128 -3.195 1.00 61.13 H new ATOM 0 HA CYS A 12 21.381 8.677 -4.793 1.00 5.53 H new ATOM 0 HB2 CYS A 12 21.509 6.244 -4.954 1.00 31.12 H new ATOM 0 HB3 CYS A 12 21.565 6.852 -3.311 1.00 31.12 H new ATOM 0 HG CYS A 12 18.605 6.270 -3.127 1.00 33.31 H new ATOM 171 N GLY A 13 18.490 7.554 -5.935 1.00 61.53 N ATOM 172 CA GLY A 13 17.673 7.421 -7.129 1.00 14.31 C ATOM 173 C GLY A 13 17.365 5.951 -7.422 1.00 51.30 C ATOM 174 O GLY A 13 17.157 5.575 -8.574 1.00 31.21 O ATOM 0 H GLY A 13 18.031 7.269 -5.070 1.00 61.53 H new ATOM 0 HA2 GLY A 13 16.742 7.973 -7.000 1.00 14.31 H new ATOM 0 HA3 GLY A 13 18.191 7.864 -7.980 1.00 14.31 H new ATOM 178 N GLN A 14 17.347 5.160 -6.359 1.00 32.21 N ATOM 179 CA GLN A 14 17.069 3.740 -6.488 1.00 22.33 C ATOM 180 C GLN A 14 15.587 3.515 -6.795 1.00 24.05 C ATOM 181 O GLN A 14 14.720 3.934 -6.029 1.00 43.21 O ATOM 182 CB GLN A 14 17.489 2.983 -5.226 1.00 33.30 C ATOM 183 CG GLN A 14 17.040 1.522 -5.290 1.00 24.44 C ATOM 184 CD GLN A 14 18.116 0.592 -4.722 1.00 74.22 C ATOM 185 OE1 GLN A 14 18.588 -0.325 -5.374 1.00 54.33 O ATOM 186 NE2 GLN A 14 18.476 0.880 -3.475 1.00 14.44 N ATOM 0 H GLN A 14 17.520 5.476 -5.405 1.00 32.21 H new ATOM 0 HA GLN A 14 17.655 3.348 -7.319 1.00 22.33 H new ATOM 0 HB2 GLN A 14 18.572 3.030 -5.113 1.00 33.30 H new ATOM 0 HB3 GLN A 14 17.056 3.463 -4.348 1.00 33.30 H new ATOM 0 HG2 GLN A 14 16.114 1.398 -4.729 1.00 24.44 H new ATOM 0 HG3 GLN A 14 16.826 1.248 -6.323 1.00 24.44 H new ATOM 0 HE21 GLN A 14 18.041 1.662 -2.986 1.00 14.44 H new ATOM 0 HE22 GLN A 14 19.188 0.319 -3.007 1.00 14.44 H new ATOM 195 N VAL A 15 15.342 2.854 -7.917 1.00 0.24 N ATOM 196 CA VAL A 15 13.980 2.569 -8.334 1.00 55.00 C ATOM 197 C VAL A 15 13.725 1.064 -8.237 1.00 65.34 C ATOM 198 O VAL A 15 14.311 0.282 -8.986 1.00 34.24 O ATOM 199 CB VAL A 15 13.735 3.127 -9.738 1.00 14.43 C ATOM 200 CG1 VAL A 15 12.323 2.791 -10.223 1.00 11.34 C ATOM 201 CG2 VAL A 15 13.984 4.636 -9.778 1.00 40.53 C ATOM 0 H VAL A 15 16.063 2.508 -8.550 1.00 0.24 H new ATOM 0 HA VAL A 15 13.268 3.063 -7.673 1.00 55.00 H new ATOM 0 HB VAL A 15 14.444 2.652 -10.416 1.00 14.43 H new ATOM 0 HG11 VAL A 15 12.175 3.199 -11.223 1.00 11.34 H new ATOM 0 HG12 VAL A 15 12.195 1.709 -10.250 1.00 11.34 H new ATOM 0 HG13 VAL A 15 11.591 3.226 -9.542 1.00 11.34 H new ATOM 0 HG21 VAL A 15 13.803 5.008 -10.786 1.00 40.53 H new ATOM 0 HG22 VAL A 15 13.310 5.135 -9.081 1.00 40.53 H new ATOM 0 HG23 VAL A 15 15.016 4.842 -9.495 1.00 40.53 H new ATOM 211 N VAL A 16 12.852 0.701 -7.309 1.00 3.34 N ATOM 212 CA VAL A 16 12.514 -0.697 -7.104 1.00 64.23 C ATOM 213 C VAL A 16 11.009 -0.888 -7.300 1.00 0.50 C ATOM 214 O VAL A 16 10.222 0.011 -7.004 1.00 62.41 O ATOM 215 CB VAL A 16 13.001 -1.157 -5.728 1.00 72.14 C ATOM 216 CG1 VAL A 16 14.305 -0.454 -5.344 1.00 34.32 C ATOM 217 CG2 VAL A 16 11.924 -0.936 -4.664 1.00 64.12 C ATOM 0 H VAL A 16 12.368 1.352 -6.690 1.00 3.34 H new ATOM 0 HA VAL A 16 13.019 -1.323 -7.839 1.00 64.23 H new ATOM 0 HB VAL A 16 13.202 -2.227 -5.784 1.00 72.14 H new ATOM 0 HG11 VAL A 16 14.629 -0.799 -4.362 1.00 34.32 H new ATOM 0 HG12 VAL A 16 15.074 -0.685 -6.082 1.00 34.32 H new ATOM 0 HG13 VAL A 16 14.142 0.623 -5.315 1.00 34.32 H new ATOM 0 HG21 VAL A 16 12.295 -1.271 -3.695 1.00 64.12 H new ATOM 0 HG22 VAL A 16 11.677 0.124 -4.611 1.00 64.12 H new ATOM 0 HG23 VAL A 16 11.031 -1.504 -4.927 1.00 64.12 H new ATOM 227 N LYS A 17 10.654 -2.062 -7.798 1.00 74.44 N ATOM 228 CA LYS A 17 9.256 -2.382 -8.037 1.00 43.44 C ATOM 229 C LYS A 17 8.782 -3.392 -6.991 1.00 61.10 C ATOM 230 O LYS A 17 9.380 -4.457 -6.836 1.00 41.15 O ATOM 231 CB LYS A 17 9.052 -2.848 -9.480 1.00 40.31 C ATOM 232 CG LYS A 17 8.252 -4.151 -9.527 1.00 12.11 C ATOM 233 CD LYS A 17 6.791 -3.911 -9.141 1.00 22.54 C ATOM 234 CE LYS A 17 5.961 -3.504 -10.359 1.00 70.33 C ATOM 235 NZ LYS A 17 4.933 -4.527 -10.651 1.00 72.45 N ATOM 0 H LYS A 17 11.309 -2.804 -8.043 1.00 74.44 H new ATOM 0 HA LYS A 17 8.637 -1.492 -7.924 1.00 43.44 H new ATOM 0 HB2 LYS A 17 8.530 -2.076 -10.045 1.00 40.31 H new ATOM 0 HB3 LYS A 17 10.020 -2.994 -9.959 1.00 40.31 H new ATOM 0 HG2 LYS A 17 8.302 -4.577 -10.529 1.00 12.11 H new ATOM 0 HG3 LYS A 17 8.696 -4.879 -8.849 1.00 12.11 H new ATOM 0 HD2 LYS A 17 6.375 -4.816 -8.699 1.00 22.54 H new ATOM 0 HD3 LYS A 17 6.735 -3.131 -8.382 1.00 22.54 H new ATOM 0 HE2 LYS A 17 5.483 -2.542 -10.176 1.00 70.33 H new ATOM 0 HE3 LYS A 17 6.612 -3.377 -11.224 1.00 70.33 H new ATOM 0 HZ1 LYS A 17 4.126 -4.081 -11.132 1.00 72.45 H new ATOM 0 HZ2 LYS A 17 5.339 -5.262 -11.265 1.00 72.45 H new ATOM 0 HZ3 LYS A 17 4.611 -4.959 -9.762 1.00 72.45 H new ATOM 248 N VAL A 18 7.713 -3.024 -6.301 1.00 62.35 N ATOM 249 CA VAL A 18 7.152 -3.886 -5.274 1.00 72.23 C ATOM 250 C VAL A 18 6.464 -5.081 -5.938 1.00 21.23 C ATOM 251 O VAL A 18 5.512 -4.910 -6.697 1.00 74.23 O ATOM 252 CB VAL A 18 6.214 -3.082 -4.371 1.00 43.20 C ATOM 253 CG1 VAL A 18 5.532 -3.988 -3.343 1.00 45.25 C ATOM 254 CG2 VAL A 18 6.963 -1.939 -3.683 1.00 4.13 C ATOM 0 H VAL A 18 7.220 -2.141 -6.433 1.00 62.35 H new ATOM 0 HA VAL A 18 7.941 -4.280 -4.633 1.00 72.23 H new ATOM 0 HB VAL A 18 5.438 -2.644 -4.999 1.00 43.20 H new ATOM 0 HG11 VAL A 18 4.871 -3.392 -2.714 1.00 45.25 H new ATOM 0 HG12 VAL A 18 4.950 -4.751 -3.860 1.00 45.25 H new ATOM 0 HG13 VAL A 18 6.289 -4.467 -2.722 1.00 45.25 H new ATOM 0 HG21 VAL A 18 6.274 -1.383 -3.047 1.00 4.13 H new ATOM 0 HG22 VAL A 18 7.770 -2.347 -3.074 1.00 4.13 H new ATOM 0 HG23 VAL A 18 7.380 -1.271 -4.437 1.00 4.13 H new ATOM 264 N LEU A 19 6.972 -6.264 -5.626 1.00 4.15 N ATOM 265 CA LEU A 19 6.419 -7.487 -6.181 1.00 41.24 C ATOM 266 C LEU A 19 5.363 -8.044 -5.226 1.00 14.30 C ATOM 267 O LEU A 19 4.230 -8.304 -5.629 1.00 51.21 O ATOM 268 CB LEU A 19 7.536 -8.480 -6.510 1.00 13.44 C ATOM 269 CG LEU A 19 7.166 -9.961 -6.416 1.00 31.20 C ATOM 270 CD1 LEU A 19 6.001 -10.296 -7.350 1.00 60.24 C ATOM 271 CD2 LEU A 19 8.384 -10.849 -6.677 1.00 61.22 C ATOM 0 H LEU A 19 7.762 -6.401 -4.995 1.00 4.15 H new ATOM 0 HA LEU A 19 5.917 -7.283 -7.127 1.00 41.24 H new ATOM 0 HB2 LEU A 19 7.889 -8.278 -7.521 1.00 13.44 H new ATOM 0 HB3 LEU A 19 8.372 -8.292 -5.837 1.00 13.44 H new ATOM 0 HG LEU A 19 6.832 -10.165 -5.399 1.00 31.20 H new ATOM 0 HD11 LEU A 19 5.758 -11.355 -7.263 1.00 60.24 H new ATOM 0 HD12 LEU A 19 5.131 -9.701 -7.074 1.00 60.24 H new ATOM 0 HD13 LEU A 19 6.283 -10.071 -8.379 1.00 60.24 H new ATOM 0 HD21 LEU A 19 8.093 -11.897 -6.604 1.00 61.22 H new ATOM 0 HD22 LEU A 19 8.773 -10.649 -7.676 1.00 61.22 H new ATOM 0 HD23 LEU A 19 9.156 -10.635 -5.938 1.00 61.22 H new ATOM 283 N GLU A 20 5.771 -8.212 -3.976 1.00 72.10 N ATOM 284 CA GLU A 20 4.874 -8.734 -2.960 1.00 14.43 C ATOM 285 C GLU A 20 4.806 -7.775 -1.768 1.00 53.01 C ATOM 286 O GLU A 20 5.594 -7.888 -0.831 1.00 62.02 O ATOM 287 CB GLU A 20 5.304 -10.132 -2.514 1.00 31.32 C ATOM 288 CG GLU A 20 4.088 -11.031 -2.279 1.00 63.10 C ATOM 289 CD GLU A 20 4.494 -12.331 -1.581 1.00 20.04 C ATOM 290 OE1 GLU A 20 5.186 -13.167 -2.181 1.00 41.20 O ATOM 291 OE2 GLU A 20 4.066 -12.457 -0.371 1.00 31.12 O ATOM 0 H GLU A 20 6.711 -7.996 -3.645 1.00 72.10 H new ATOM 0 HA GLU A 20 3.877 -8.817 -3.392 1.00 14.43 H new ATOM 0 HB2 GLU A 20 5.949 -10.577 -3.272 1.00 31.32 H new ATOM 0 HB3 GLU A 20 5.891 -10.061 -1.598 1.00 31.32 H new ATOM 0 HG2 GLU A 20 3.352 -10.503 -1.672 1.00 63.10 H new ATOM 0 HG3 GLU A 20 3.610 -11.259 -3.232 1.00 63.10 H new ATOM 298 N GLU A 21 3.857 -6.853 -1.844 1.00 74.41 N ATOM 299 CA GLU A 21 3.676 -5.876 -0.785 1.00 23.35 C ATOM 300 C GLU A 21 3.745 -6.558 0.583 1.00 30.00 C ATOM 301 O GLU A 21 3.624 -7.778 0.680 1.00 63.23 O ATOM 302 CB GLU A 21 2.357 -5.121 -0.955 1.00 11.32 C ATOM 303 CG GLU A 21 1.189 -5.916 -0.366 1.00 44.33 C ATOM 304 CD GLU A 21 -0.123 -5.564 -1.069 1.00 33.41 C ATOM 305 OE1 GLU A 21 -0.141 -5.384 -2.295 1.00 55.25 O ATOM 306 OE2 GLU A 21 -1.151 -5.481 -0.294 1.00 51.32 O ATOM 0 H GLU A 21 3.205 -6.763 -2.623 1.00 74.41 H new ATOM 0 HA GLU A 21 4.484 -5.147 -0.848 1.00 23.35 H new ATOM 0 HB2 GLU A 21 2.424 -4.150 -0.465 1.00 11.32 H new ATOM 0 HB3 GLU A 21 2.176 -4.932 -2.013 1.00 11.32 H new ATOM 0 HG2 GLU A 21 1.384 -6.984 -0.466 1.00 44.33 H new ATOM 0 HG3 GLU A 21 1.102 -5.706 0.700 1.00 44.33 H new ATOM 313 N GLY A 22 3.940 -5.740 1.608 1.00 51.34 N ATOM 314 CA GLY A 22 4.027 -6.249 2.966 1.00 53.34 C ATOM 315 C GLY A 22 3.349 -5.295 3.952 1.00 23.50 C ATOM 316 O GLY A 22 2.163 -4.999 3.820 1.00 0.12 O ATOM 0 H GLY A 22 4.040 -4.728 1.525 1.00 51.34 H new ATOM 0 HA2 GLY A 22 3.556 -7.230 3.021 1.00 53.34 H new ATOM 0 HA3 GLY A 22 5.073 -6.381 3.243 1.00 53.34 H new ATOM 320 N GLY A 23 4.134 -4.841 4.919 1.00 73.13 N ATOM 321 CA GLY A 23 3.625 -3.927 5.927 1.00 32.21 C ATOM 322 C GLY A 23 4.748 -3.056 6.495 1.00 21.52 C ATOM 323 O GLY A 23 4.903 -2.951 7.712 1.00 74.55 O ATOM 0 H GLY A 23 5.118 -5.089 5.025 1.00 73.13 H new ATOM 0 HA2 GLY A 23 2.853 -3.293 5.491 1.00 32.21 H new ATOM 0 HA3 GLY A 23 3.156 -4.493 6.732 1.00 32.21 H new ATOM 327 N GLY A 24 5.503 -2.456 5.588 1.00 10.32 N ATOM 328 CA GLY A 24 6.608 -1.598 5.984 1.00 52.00 C ATOM 329 C GLY A 24 7.010 -0.661 4.843 1.00 75.21 C ATOM 330 O GLY A 24 6.391 -0.669 3.781 1.00 75.41 O ATOM 0 H GLY A 24 5.372 -2.546 4.580 1.00 10.32 H new ATOM 0 HA2 GLY A 24 6.323 -1.012 6.858 1.00 52.00 H new ATOM 0 HA3 GLY A 24 7.462 -2.210 6.275 1.00 52.00 H new ATOM 334 N THR A 25 8.046 0.124 5.102 1.00 55.10 N ATOM 335 CA THR A 25 8.538 1.065 4.109 1.00 33.25 C ATOM 336 C THR A 25 9.970 0.713 3.706 1.00 4.11 C ATOM 337 O THR A 25 10.586 -0.174 4.296 1.00 4.24 O ATOM 338 CB THR A 25 8.398 2.475 4.686 1.00 41.11 C ATOM 339 OG1 THR A 25 8.087 3.283 3.554 1.00 3.11 O ATOM 340 CG2 THR A 25 9.729 3.037 5.190 1.00 73.40 C ATOM 0 H THR A 25 8.558 0.128 5.984 1.00 55.10 H new ATOM 0 HA THR A 25 7.954 1.014 3.190 1.00 33.25 H new ATOM 0 HB THR A 25 7.677 2.463 5.503 1.00 41.11 H new ATOM 0 HG1 THR A 25 8.361 4.208 3.727 1.00 3.11 H new ATOM 0 HG21 THR A 25 9.573 4.039 5.589 1.00 73.40 H new ATOM 0 HG22 THR A 25 10.123 2.391 5.975 1.00 73.40 H new ATOM 0 HG23 THR A 25 10.441 3.081 4.366 1.00 73.40 H new ATOM 348 N LEU A 26 10.461 1.425 2.703 1.00 12.40 N ATOM 349 CA LEU A 26 11.810 1.200 2.213 1.00 75.15 C ATOM 350 C LEU A 26 12.661 2.442 2.485 1.00 64.20 C ATOM 351 O LEU A 26 12.900 3.244 1.583 1.00 25.25 O ATOM 352 CB LEU A 26 11.783 0.782 0.741 1.00 50.31 C ATOM 353 CG LEU A 26 10.626 -0.127 0.323 1.00 52.23 C ATOM 354 CD1 LEU A 26 10.330 0.014 -1.172 1.00 43.12 C ATOM 355 CD2 LEU A 26 10.899 -1.580 0.718 1.00 4.43 C ATOM 0 H LEU A 26 9.948 2.159 2.215 1.00 12.40 H new ATOM 0 HA LEU A 26 12.276 0.372 2.747 1.00 75.15 H new ATOM 0 HB2 LEU A 26 11.750 1.683 0.129 1.00 50.31 H new ATOM 0 HB3 LEU A 26 12.719 0.274 0.511 1.00 50.31 H new ATOM 0 HG LEU A 26 9.732 0.190 0.860 1.00 52.23 H new ATOM 0 HD11 LEU A 26 9.503 -0.643 -1.443 1.00 43.12 H new ATOM 0 HD12 LEU A 26 10.060 1.047 -1.394 1.00 43.12 H new ATOM 0 HD13 LEU A 26 11.215 -0.261 -1.746 1.00 43.12 H new ATOM 0 HD21 LEU A 26 10.061 -2.205 0.409 1.00 4.43 H new ATOM 0 HD22 LEU A 26 11.809 -1.926 0.228 1.00 4.43 H new ATOM 0 HD23 LEU A 26 11.022 -1.646 1.799 1.00 4.43 H new ATOM 367 N VAL A 27 13.096 2.561 3.731 1.00 74.21 N ATOM 368 CA VAL A 27 13.915 3.691 4.132 1.00 44.31 C ATOM 369 C VAL A 27 15.313 3.544 3.526 1.00 34.25 C ATOM 370 O VAL A 27 16.110 2.730 3.989 1.00 43.33 O ATOM 371 CB VAL A 27 13.935 3.808 5.657 1.00 33.33 C ATOM 372 CG1 VAL A 27 14.712 5.048 6.103 1.00 4.42 C ATOM 373 CG2 VAL A 27 12.514 3.818 6.225 1.00 43.31 C ATOM 0 H VAL A 27 12.896 1.893 4.476 1.00 74.21 H new ATOM 0 HA VAL A 27 13.492 4.622 3.753 1.00 44.31 H new ATOM 0 HB VAL A 27 14.448 2.932 6.053 1.00 33.33 H new ATOM 0 HG11 VAL A 27 14.710 5.106 7.191 1.00 4.42 H new ATOM 0 HG12 VAL A 27 15.739 4.982 5.745 1.00 4.42 H new ATOM 0 HG13 VAL A 27 14.241 5.940 5.691 1.00 4.42 H new ATOM 0 HG21 VAL A 27 12.557 3.902 7.311 1.00 43.31 H new ATOM 0 HG22 VAL A 27 11.965 4.667 5.817 1.00 43.31 H new ATOM 0 HG23 VAL A 27 12.007 2.893 5.952 1.00 43.31 H new ATOM 383 N CYS A 28 15.566 4.344 2.501 1.00 71.23 N ATOM 384 CA CYS A 28 16.852 4.313 1.826 1.00 23.25 C ATOM 385 C CYS A 28 17.512 5.684 1.987 1.00 40.23 C ATOM 386 O CYS A 28 16.857 6.714 1.832 1.00 71.33 O ATOM 387 CB CYS A 28 16.710 3.916 0.356 1.00 62.22 C ATOM 388 SG CYS A 28 18.286 3.523 -0.488 1.00 72.33 S ATOM 0 H CYS A 28 14.902 5.018 2.121 1.00 71.23 H new ATOM 0 HA CYS A 28 17.486 3.551 2.280 1.00 23.25 H new ATOM 0 HB2 CYS A 28 16.053 3.049 0.290 1.00 62.22 H new ATOM 0 HB3 CYS A 28 16.220 4.729 -0.180 1.00 62.22 H new ATOM 0 HG CYS A 28 18.047 3.199 -1.724 1.00 72.33 H new ATOM 393 N CYS A 29 18.800 5.653 2.295 1.00 25.30 N ATOM 394 CA CYS A 29 19.555 6.881 2.478 1.00 25.01 C ATOM 395 C CYS A 29 18.998 7.610 3.701 1.00 35.10 C ATOM 396 O CYS A 29 19.152 8.824 3.829 1.00 75.13 O ATOM 397 CB CYS A 29 19.521 7.758 1.225 1.00 60.24 C ATOM 398 SG CYS A 29 20.560 7.162 -0.159 1.00 31.23 S ATOM 0 H CYS A 29 19.340 4.797 2.422 1.00 25.30 H new ATOM 0 HA CYS A 29 20.605 6.643 2.646 1.00 25.01 H new ATOM 0 HB2 CYS A 29 18.490 7.834 0.880 1.00 60.24 H new ATOM 0 HB3 CYS A 29 19.842 8.764 1.494 1.00 60.24 H new ATOM 0 HG CYS A 29 19.928 7.335 -1.282 1.00 31.23 H new ATOM 403 N GLY A 30 18.360 6.840 4.571 1.00 34.40 N ATOM 404 CA GLY A 30 17.778 7.397 5.779 1.00 12.55 C ATOM 405 C GLY A 30 16.511 8.194 5.461 1.00 4.51 C ATOM 406 O GLY A 30 16.107 9.059 6.236 1.00 54.54 O ATOM 0 H GLY A 30 18.234 5.834 4.462 1.00 34.40 H new ATOM 0 HA2 GLY A 30 17.541 6.594 6.476 1.00 12.55 H new ATOM 0 HA3 GLY A 30 18.504 8.043 6.272 1.00 12.55 H new ATOM 410 N GLU A 31 15.921 7.875 4.319 1.00 72.24 N ATOM 411 CA GLU A 31 14.709 8.551 3.888 1.00 31.52 C ATOM 412 C GLU A 31 13.724 7.544 3.291 1.00 33.00 C ATOM 413 O GLU A 31 14.084 6.765 2.410 1.00 11.33 O ATOM 414 CB GLU A 31 15.027 9.665 2.888 1.00 31.34 C ATOM 415 CG GLU A 31 13.949 10.750 2.915 1.00 43.53 C ATOM 416 CD GLU A 31 14.497 12.052 3.503 1.00 64.02 C ATOM 417 OE1 GLU A 31 15.665 12.395 3.268 1.00 0.42 O ATOM 418 OE2 GLU A 31 13.662 12.717 4.226 1.00 13.43 O ATOM 0 H GLU A 31 16.260 7.157 3.678 1.00 72.24 H new ATOM 0 HA GLU A 31 14.245 9.012 4.760 1.00 31.52 H new ATOM 0 HB2 GLU A 31 15.996 10.104 3.124 1.00 31.34 H new ATOM 0 HB3 GLU A 31 15.102 9.247 1.884 1.00 31.34 H new ATOM 0 HG2 GLU A 31 13.583 10.929 1.904 1.00 43.53 H new ATOM 0 HG3 GLU A 31 13.099 10.409 3.506 1.00 43.53 H new ATOM 425 N ASP A 32 12.499 7.592 3.795 1.00 60.02 N ATOM 426 CA ASP A 32 11.459 6.694 3.323 1.00 3.33 C ATOM 427 C ASP A 32 11.247 6.910 1.823 1.00 21.12 C ATOM 428 O ASP A 32 10.811 7.981 1.402 1.00 12.01 O ATOM 429 CB ASP A 32 10.131 6.968 4.032 1.00 64.10 C ATOM 430 CG ASP A 32 8.885 6.788 3.163 1.00 44.12 C ATOM 431 OD1 ASP A 32 8.530 5.564 2.966 1.00 14.44 O ATOM 432 OD2 ASP A 32 8.284 7.768 2.699 1.00 41.45 O ATOM 0 H ASP A 32 12.204 8.239 4.526 1.00 60.02 H new ATOM 0 HA ASP A 32 11.775 5.672 3.532 1.00 3.33 H new ATOM 0 HB2 ASP A 32 10.053 6.305 4.894 1.00 64.10 H new ATOM 0 HB3 ASP A 32 10.144 7.989 4.415 1.00 64.10 H new ATOM 437 N MET A 33 11.566 5.877 1.058 1.00 72.45 N ATOM 438 CA MET A 33 11.416 5.941 -0.386 1.00 31.33 C ATOM 439 C MET A 33 10.029 6.459 -0.770 1.00 40.34 C ATOM 440 O MET A 33 9.063 6.264 -0.034 1.00 41.22 O ATOM 441 CB MET A 33 11.624 4.547 -0.983 1.00 12.32 C ATOM 442 CG MET A 33 12.098 4.637 -2.434 1.00 70.35 C ATOM 443 SD MET A 33 13.031 3.178 -2.864 1.00 65.13 S ATOM 444 CE MET A 33 14.380 3.321 -1.704 1.00 63.32 C ATOM 0 H MET A 33 11.928 4.991 1.411 1.00 72.45 H new ATOM 0 HA MET A 33 12.163 6.630 -0.780 1.00 31.33 H new ATOM 0 HB2 MET A 33 12.357 4.000 -0.391 1.00 12.32 H new ATOM 0 HB3 MET A 33 10.692 3.984 -0.936 1.00 12.32 H new ATOM 0 HG2 MET A 33 11.241 4.739 -3.099 1.00 70.35 H new ATOM 0 HG3 MET A 33 12.714 5.526 -2.569 1.00 70.35 H new ATOM 0 HE1 MET A 33 15.322 3.122 -2.215 1.00 63.32 H new ATOM 0 HE2 MET A 33 14.398 4.329 -1.289 1.00 63.32 H new ATOM 0 HE3 MET A 33 14.245 2.600 -0.898 1.00 63.32 H new ATOM 454 N VAL A 34 9.974 7.109 -1.924 1.00 4.21 N ATOM 455 CA VAL A 34 8.722 7.657 -2.415 1.00 12.34 C ATOM 456 C VAL A 34 8.116 6.696 -3.439 1.00 21.45 C ATOM 457 O VAL A 34 8.800 5.804 -3.938 1.00 52.14 O ATOM 458 CB VAL A 34 8.949 9.063 -2.977 1.00 65.31 C ATOM 459 CG1 VAL A 34 9.855 9.882 -2.054 1.00 23.10 C ATOM 460 CG2 VAL A 34 9.523 9.000 -4.393 1.00 44.31 C ATOM 0 H VAL A 34 10.777 7.268 -2.533 1.00 4.21 H new ATOM 0 HA VAL A 34 8.005 7.759 -1.600 1.00 12.34 H new ATOM 0 HB VAL A 34 7.982 9.564 -3.029 1.00 65.31 H new ATOM 0 HG11 VAL A 34 10.001 10.876 -2.476 1.00 23.10 H new ATOM 0 HG12 VAL A 34 9.391 9.969 -1.072 1.00 23.10 H new ATOM 0 HG13 VAL A 34 10.820 9.385 -1.956 1.00 23.10 H new ATOM 0 HG21 VAL A 34 9.675 10.012 -4.769 1.00 44.31 H new ATOM 0 HG22 VAL A 34 10.477 8.472 -4.376 1.00 44.31 H new ATOM 0 HG23 VAL A 34 8.827 8.471 -5.044 1.00 44.31 H new ATOM 470 N LYS A 35 6.839 6.909 -3.721 1.00 52.21 N ATOM 471 CA LYS A 35 6.133 6.072 -4.676 1.00 52.21 C ATOM 472 C LYS A 35 6.145 6.751 -6.048 1.00 33.33 C ATOM 473 O LYS A 35 6.202 7.976 -6.138 1.00 52.33 O ATOM 474 CB LYS A 35 4.730 5.742 -4.165 1.00 11.22 C ATOM 475 CG LYS A 35 4.218 4.434 -4.772 1.00 54.52 C ATOM 476 CD LYS A 35 3.359 4.704 -6.010 1.00 45.22 C ATOM 477 CE LYS A 35 3.016 3.401 -6.733 1.00 73.41 C ATOM 478 NZ LYS A 35 3.196 3.555 -8.193 1.00 62.54 N ATOM 0 H LYS A 35 6.275 7.650 -3.305 1.00 52.21 H new ATOM 0 HA LYS A 35 6.639 5.113 -4.790 1.00 52.21 H new ATOM 0 HB2 LYS A 35 4.745 5.661 -3.078 1.00 11.22 H new ATOM 0 HB3 LYS A 35 4.048 6.554 -4.415 1.00 11.22 H new ATOM 0 HG2 LYS A 35 5.062 3.799 -5.042 1.00 54.52 H new ATOM 0 HG3 LYS A 35 3.633 3.889 -4.031 1.00 54.52 H new ATOM 0 HD2 LYS A 35 2.441 5.214 -5.716 1.00 45.22 H new ATOM 0 HD3 LYS A 35 3.891 5.371 -6.688 1.00 45.22 H new ATOM 0 HE2 LYS A 35 3.652 2.596 -6.365 1.00 73.41 H new ATOM 0 HE3 LYS A 35 1.986 3.118 -6.516 1.00 73.41 H new ATOM 0 HZ1 LYS A 35 2.741 2.759 -8.685 1.00 62.54 H new ATOM 0 HZ2 LYS A 35 2.762 4.448 -8.504 1.00 62.54 H new ATOM 0 HZ3 LYS A 35 4.211 3.567 -8.418 1.00 62.54 H new ATOM 491 N GLN A 36 6.089 5.923 -7.081 1.00 52.13 N ATOM 492 CA GLN A 36 6.092 6.428 -8.445 1.00 22.15 C ATOM 493 C GLN A 36 4.779 6.071 -9.145 1.00 64.31 C ATOM 494 O GLN A 36 3.748 6.690 -8.892 1.00 11.12 O ATOM 495 CB GLN A 36 7.294 5.892 -9.224 1.00 40.44 C ATOM 496 CG GLN A 36 8.597 6.141 -8.462 1.00 63.04 C ATOM 497 CD GLN A 36 9.049 7.595 -8.610 1.00 10.22 C ATOM 498 OE1 GLN A 36 9.734 7.968 -9.547 1.00 71.24 O ATOM 499 NE2 GLN A 36 8.629 8.393 -7.632 1.00 42.32 N ATOM 0 H GLN A 36 6.041 4.907 -7.002 1.00 52.13 H new ATOM 0 HA GLN A 36 6.179 7.514 -8.411 1.00 22.15 H new ATOM 0 HB2 GLN A 36 7.170 4.824 -9.400 1.00 40.44 H new ATOM 0 HB3 GLN A 36 7.342 6.373 -10.201 1.00 40.44 H new ATOM 0 HG2 GLN A 36 8.456 5.906 -7.407 1.00 63.04 H new ATOM 0 HG3 GLN A 36 9.374 5.475 -8.836 1.00 63.04 H new ATOM 0 HE21 GLN A 36 8.057 8.016 -6.876 1.00 42.32 H new ATOM 0 HE22 GLN A 36 8.879 9.382 -7.638 1.00 42.32 H new ATOM 509 N ALA B 1 21.236 -1.390 -6.214 1.00 4.04 N ATOM 510 CA ALA B 1 22.046 -2.519 -5.788 1.00 2.54 C ATOM 511 C ALA B 1 22.137 -3.534 -6.928 1.00 12.30 C ATOM 512 O ALA B 1 21.417 -4.531 -6.935 1.00 65.02 O ATOM 513 CB ALA B 1 21.451 -3.123 -4.515 1.00 21.21 C ATOM 0 H1 ALA B 1 21.833 -0.541 -6.283 1.00 4.04 H new ATOM 0 H2 ALA B 1 20.816 -1.595 -7.143 1.00 4.04 H new ATOM 0 H3 ALA B 1 20.479 -1.225 -5.521 1.00 4.04 H new ATOM 0 HA ALA B 1 23.060 -2.197 -5.552 1.00 2.54 H new ATOM 0 HB1 ALA B 1 22.059 -3.970 -4.196 1.00 21.21 H new ATOM 0 HB2 ALA B 1 21.436 -2.370 -3.727 1.00 21.21 H new ATOM 0 HB3 ALA B 1 20.434 -3.461 -4.714 1.00 21.21 H new ATOM 519 N ASN B 2 23.029 -3.246 -7.865 1.00 11.22 N ATOM 520 CA ASN B 2 23.224 -4.122 -9.007 1.00 34.01 C ATOM 521 C ASN B 2 21.860 -4.571 -9.538 1.00 25.51 C ATOM 522 O ASN B 2 21.298 -5.555 -9.060 1.00 21.12 O ATOM 523 CB ASN B 2 24.014 -5.372 -8.615 1.00 44.44 C ATOM 524 CG ASN B 2 23.664 -5.818 -7.194 1.00 30.30 C ATOM 525 OD1 ASN B 2 22.722 -6.558 -6.964 1.00 11.14 O ATOM 526 ND2 ASN B 2 24.473 -5.329 -6.258 1.00 74.05 N ATOM 0 H ASN B 2 23.625 -2.418 -7.856 1.00 11.22 H new ATOM 0 HA ASN B 2 23.779 -3.569 -9.765 1.00 34.01 H new ATOM 0 HB2 ASN B 2 23.798 -6.178 -9.317 1.00 44.44 H new ATOM 0 HB3 ASN B 2 25.082 -5.168 -8.683 1.00 44.44 H new ATOM 0 HD21 ASN B 2 24.323 -5.569 -5.278 1.00 74.05 H new ATOM 0 HD22 ASN B 2 25.243 -4.714 -6.520 1.00 74.05 H new ATOM 533 N GLU B 3 21.369 -3.828 -10.519 1.00 23.34 N ATOM 534 CA GLU B 3 20.083 -4.139 -11.119 1.00 11.52 C ATOM 535 C GLU B 3 19.908 -5.653 -11.247 1.00 50.23 C ATOM 536 O GLU B 3 20.889 -6.396 -11.260 1.00 11.15 O ATOM 537 CB GLU B 3 19.933 -3.452 -12.479 1.00 10.14 C ATOM 538 CG GLU B 3 19.937 -1.930 -12.328 1.00 11.12 C ATOM 539 CD GLU B 3 20.077 -1.244 -13.688 1.00 73.33 C ATOM 540 OE1 GLU B 3 21.066 -1.476 -14.400 1.00 12.30 O ATOM 541 OE2 GLU B 3 19.112 -0.446 -13.998 1.00 72.23 O ATOM 0 H GLU B 3 21.838 -3.012 -10.913 1.00 23.34 H new ATOM 0 HA GLU B 3 19.298 -3.757 -10.467 1.00 11.52 H new ATOM 0 HB2 GLU B 3 20.747 -3.758 -13.137 1.00 10.14 H new ATOM 0 HB3 GLU B 3 19.004 -3.772 -12.951 1.00 10.14 H new ATOM 0 HG2 GLU B 3 19.014 -1.606 -11.847 1.00 11.12 H new ATOM 0 HG3 GLU B 3 20.758 -1.628 -11.678 1.00 11.12 H new ATOM 548 N GLY B 4 18.652 -6.066 -11.340 1.00 64.03 N ATOM 549 CA GLY B 4 18.337 -7.479 -11.467 1.00 54.44 C ATOM 550 C GLY B 4 18.514 -8.202 -10.131 1.00 70.44 C ATOM 551 O GLY B 4 19.000 -9.331 -10.092 1.00 64.43 O ATOM 0 H GLY B 4 17.841 -5.447 -11.330 1.00 64.03 H new ATOM 0 HA2 GLY B 4 17.311 -7.597 -11.815 1.00 54.44 H new ATOM 0 HA3 GLY B 4 18.983 -7.933 -12.219 1.00 54.44 H new ATOM 555 N ASP B 5 18.109 -7.522 -9.069 1.00 24.14 N ATOM 556 CA ASP B 5 18.217 -8.086 -7.733 1.00 70.35 C ATOM 557 C ASP B 5 16.850 -8.034 -7.049 1.00 54.55 C ATOM 558 O ASP B 5 15.954 -7.322 -7.500 1.00 53.12 O ATOM 559 CB ASP B 5 19.205 -7.291 -6.878 1.00 63.21 C ATOM 560 CG ASP B 5 20.564 -7.961 -6.666 1.00 53.24 C ATOM 561 OD1 ASP B 5 21.169 -8.489 -7.611 1.00 72.34 O ATOM 562 OD2 ASP B 5 21.007 -7.926 -5.456 1.00 20.35 O ATOM 0 H ASP B 5 17.706 -6.586 -9.106 1.00 24.14 H new ATOM 0 HA ASP B 5 18.568 -9.113 -7.828 1.00 70.35 H new ATOM 0 HB2 ASP B 5 19.365 -6.319 -7.344 1.00 63.21 H new ATOM 0 HB3 ASP B 5 18.752 -7.106 -5.904 1.00 63.21 H new ATOM 567 N VAL B 6 16.732 -8.796 -5.972 1.00 1.20 N ATOM 568 CA VAL B 6 15.489 -8.845 -5.222 1.00 11.44 C ATOM 569 C VAL B 6 15.789 -8.658 -3.733 1.00 24.41 C ATOM 570 O VAL B 6 16.808 -9.137 -3.237 1.00 30.22 O ATOM 571 CB VAL B 6 14.746 -10.147 -5.523 1.00 65.33 C ATOM 572 CG1 VAL B 6 13.831 -10.539 -4.362 1.00 12.22 C ATOM 573 CG2 VAL B 6 13.959 -10.039 -6.831 1.00 33.32 C ATOM 0 H VAL B 6 17.477 -9.385 -5.601 1.00 1.20 H new ATOM 0 HA VAL B 6 14.828 -8.033 -5.525 1.00 11.44 H new ATOM 0 HB VAL B 6 15.489 -10.936 -5.643 1.00 65.33 H new ATOM 0 HG11 VAL B 6 13.315 -11.468 -4.603 1.00 12.22 H new ATOM 0 HG12 VAL B 6 14.427 -10.678 -3.460 1.00 12.22 H new ATOM 0 HG13 VAL B 6 13.098 -9.750 -4.194 1.00 12.22 H new ATOM 0 HG21 VAL B 6 13.440 -10.978 -7.022 1.00 33.32 H new ATOM 0 HG22 VAL B 6 13.231 -9.232 -6.752 1.00 33.32 H new ATOM 0 HG23 VAL B 6 14.645 -9.830 -7.652 1.00 33.32 H new ATOM 583 N TYR B 7 14.884 -7.961 -3.063 1.00 12.11 N ATOM 584 CA TYR B 7 15.039 -7.705 -1.640 1.00 61.34 C ATOM 585 C TYR B 7 13.788 -8.129 -0.868 1.00 32.54 C ATOM 586 O TYR B 7 12.678 -7.714 -1.199 1.00 43.41 O ATOM 587 CB TYR B 7 15.222 -6.193 -1.501 1.00 61.22 C ATOM 588 CG TYR B 7 16.676 -5.729 -1.610 1.00 63.54 C ATOM 589 CD1 TYR B 7 17.508 -5.802 -0.511 1.00 42.14 C ATOM 590 CD2 TYR B 7 17.155 -5.239 -2.808 1.00 63.34 C ATOM 591 CE1 TYR B 7 18.877 -5.366 -0.615 1.00 34.33 C ATOM 592 CE2 TYR B 7 18.524 -4.803 -2.911 1.00 11.42 C ATOM 593 CZ TYR B 7 19.317 -4.888 -1.809 1.00 52.20 C ATOM 594 OH TYR B 7 20.609 -4.476 -1.906 1.00 44.02 O ATOM 0 H TYR B 7 14.041 -7.565 -3.478 1.00 12.11 H new ATOM 0 HA TYR B 7 15.883 -8.266 -1.238 1.00 61.34 H new ATOM 0 HB2 TYR B 7 14.634 -5.694 -2.271 1.00 61.22 H new ATOM 0 HB3 TYR B 7 14.822 -5.876 -0.538 1.00 61.22 H new ATOM 0 HD1 TYR B 7 17.133 -6.186 0.426 1.00 42.14 H new ATOM 0 HD2 TYR B 7 16.504 -5.182 -3.668 1.00 63.34 H new ATOM 0 HE1 TYR B 7 19.539 -5.418 0.237 1.00 34.33 H new ATOM 0 HE2 TYR B 7 18.912 -4.417 -3.842 1.00 11.42 H new ATOM 0 HH TYR B 7 21.112 -5.104 -2.465 1.00 44.02 H new ATOM 604 N LYS B 8 14.009 -8.951 0.148 1.00 74.52 N ATOM 605 CA LYS B 8 12.913 -9.435 0.970 1.00 21.54 C ATOM 606 C LYS B 8 13.134 -8.993 2.418 1.00 41.31 C ATOM 607 O LYS B 8 14.227 -9.156 2.961 1.00 15.44 O ATOM 608 CB LYS B 8 12.750 -10.948 0.808 1.00 31.30 C ATOM 609 CG LYS B 8 12.100 -11.566 2.048 1.00 2.40 C ATOM 610 CD LYS B 8 10.599 -11.271 2.085 1.00 72.02 C ATOM 611 CE LYS B 8 9.817 -12.476 2.614 1.00 43.33 C ATOM 612 NZ LYS B 8 9.627 -13.480 1.544 1.00 25.42 N ATOM 0 H LYS B 8 14.930 -9.294 0.420 1.00 74.52 H new ATOM 0 HA LYS B 8 11.969 -8.998 0.643 1.00 21.54 H new ATOM 0 HB2 LYS B 8 12.140 -11.160 -0.070 1.00 31.30 H new ATOM 0 HB3 LYS B 8 13.724 -11.406 0.637 1.00 31.30 H new ATOM 0 HG2 LYS B 8 12.263 -12.644 2.049 1.00 2.40 H new ATOM 0 HG3 LYS B 8 12.574 -11.171 2.947 1.00 2.40 H new ATOM 0 HD2 LYS B 8 10.410 -10.404 2.718 1.00 72.02 H new ATOM 0 HD3 LYS B 8 10.250 -11.017 1.084 1.00 72.02 H new ATOM 0 HE2 LYS B 8 10.351 -12.925 3.451 1.00 43.33 H new ATOM 0 HE3 LYS B 8 8.848 -12.151 2.992 1.00 43.33 H new ATOM 0 HZ1 LYS B 8 9.095 -14.291 1.919 1.00 25.42 H new ATOM 0 HZ2 LYS B 8 9.098 -13.053 0.757 1.00 25.42 H new ATOM 0 HZ3 LYS B 8 10.555 -13.803 1.202 1.00 25.42 H new ATOM 625 N CYS B 9 12.081 -8.442 3.003 1.00 74.42 N ATOM 626 CA CYS B 9 12.145 -7.976 4.377 1.00 51.55 C ATOM 627 C CYS B 9 12.081 -9.193 5.301 1.00 0.23 C ATOM 628 O CYS B 9 11.464 -10.202 4.964 1.00 14.52 O ATOM 629 CB CYS B 9 11.036 -6.967 4.684 1.00 25.32 C ATOM 630 SG CYS B 9 11.088 -6.263 6.375 1.00 54.34 S ATOM 0 H CYS B 9 11.177 -8.308 2.549 1.00 74.42 H new ATOM 0 HA CYS B 9 13.084 -7.446 4.541 1.00 51.55 H new ATOM 0 HB2 CYS B 9 11.096 -6.151 3.964 1.00 25.32 H new ATOM 0 HB3 CYS B 9 10.071 -7.452 4.537 1.00 25.32 H new ATOM 0 HG CYS B 9 11.954 -5.294 6.415 1.00 54.34 H new ATOM 635 N GLU B 10 12.729 -9.058 6.449 1.00 35.24 N ATOM 636 CA GLU B 10 12.753 -10.135 7.426 1.00 3.01 C ATOM 637 C GLU B 10 11.828 -9.808 8.600 1.00 73.41 C ATOM 638 O GLU B 10 12.090 -10.210 9.732 1.00 2.10 O ATOM 639 CB GLU B 10 14.180 -10.403 7.910 1.00 74.40 C ATOM 640 CG GLU B 10 14.975 -11.188 6.865 1.00 54.11 C ATOM 641 CD GLU B 10 15.253 -12.614 7.344 1.00 30.41 C ATOM 642 OE1 GLU B 10 15.415 -12.841 8.552 1.00 64.12 O ATOM 643 OE2 GLU B 10 15.297 -13.504 6.411 1.00 3.22 O ATOM 0 H GLU B 10 13.241 -8.220 6.725 1.00 35.24 H new ATOM 0 HA GLU B 10 12.390 -11.044 6.946 1.00 3.01 H new ATOM 0 HB2 GLU B 10 14.681 -9.458 8.118 1.00 74.40 H new ATOM 0 HB3 GLU B 10 14.152 -10.962 8.846 1.00 74.40 H new ATOM 0 HG2 GLU B 10 14.420 -11.217 5.927 1.00 54.11 H new ATOM 0 HG3 GLU B 10 15.917 -10.679 6.662 1.00 54.11 H new ATOM 650 N LEU B 11 10.763 -9.083 8.289 1.00 61.44 N ATOM 651 CA LEU B 11 9.797 -8.699 9.304 1.00 45.42 C ATOM 652 C LEU B 11 8.383 -8.910 8.762 1.00 73.51 C ATOM 653 O LEU B 11 7.638 -9.747 9.270 1.00 25.22 O ATOM 654 CB LEU B 11 10.065 -7.270 9.784 1.00 73.24 C ATOM 655 CG LEU B 11 10.745 -7.137 11.148 1.00 74.43 C ATOM 656 CD1 LEU B 11 12.040 -6.330 11.038 1.00 30.31 C ATOM 657 CD2 LEU B 11 9.786 -6.544 12.182 1.00 4.03 C ATOM 0 H LEU B 11 10.548 -8.752 7.349 1.00 61.44 H new ATOM 0 HA LEU B 11 9.898 -9.332 10.186 1.00 45.42 H new ATOM 0 HB2 LEU B 11 10.685 -6.769 9.041 1.00 73.24 H new ATOM 0 HB3 LEU B 11 9.115 -6.736 9.820 1.00 73.24 H new ATOM 0 HG LEU B 11 11.016 -8.134 11.494 1.00 74.43 H new ATOM 0 HD11 LEU B 11 12.504 -6.250 12.021 1.00 30.31 H new ATOM 0 HD12 LEU B 11 12.724 -6.832 10.354 1.00 30.31 H new ATOM 0 HD13 LEU B 11 11.816 -5.332 10.660 1.00 30.31 H new ATOM 0 HD21 LEU B 11 10.294 -6.460 13.143 1.00 4.03 H new ATOM 0 HD22 LEU B 11 9.463 -5.556 11.854 1.00 4.03 H new ATOM 0 HD23 LEU B 11 8.917 -7.193 12.287 1.00 4.03 H new ATOM 669 N CYS B 12 8.054 -8.138 7.736 1.00 14.43 N ATOM 670 CA CYS B 12 6.741 -8.231 7.121 1.00 63.14 C ATOM 671 C CYS B 12 6.802 -9.291 6.019 1.00 43.33 C ATOM 672 O CYS B 12 5.923 -10.145 5.925 1.00 74.51 O ATOM 673 CB CYS B 12 6.271 -6.877 6.585 1.00 31.11 C ATOM 674 SG CYS B 12 7.450 -6.044 5.460 1.00 1.31 S ATOM 0 H CYS B 12 8.674 -7.446 7.316 1.00 14.43 H new ATOM 0 HA CYS B 12 6.005 -8.527 7.869 1.00 63.14 H new ATOM 0 HB2 CYS B 12 5.327 -7.019 6.059 1.00 31.11 H new ATOM 0 HB3 CYS B 12 6.069 -6.218 7.430 1.00 31.11 H new ATOM 0 HG CYS B 12 8.657 -6.167 5.927 1.00 1.31 H new ATOM 679 N GLY B 13 7.849 -9.199 5.211 1.00 71.11 N ATOM 680 CA GLY B 13 8.036 -10.140 4.119 1.00 13.32 C ATOM 681 C GLY B 13 7.829 -9.456 2.766 1.00 42.12 C ATOM 682 O GLY B 13 7.428 -10.099 1.797 1.00 40.12 O ATOM 0 H GLY B 13 8.576 -8.488 5.291 1.00 71.11 H new ATOM 0 HA2 GLY B 13 9.039 -10.564 4.167 1.00 13.32 H new ATOM 0 HA3 GLY B 13 7.335 -10.968 4.223 1.00 13.32 H new ATOM 686 N GLN B 14 8.110 -8.162 2.743 1.00 43.22 N ATOM 687 CA GLN B 14 7.960 -7.384 1.525 1.00 62.43 C ATOM 688 C GLN B 14 9.020 -7.794 0.499 1.00 51.01 C ATOM 689 O GLN B 14 10.215 -7.749 0.786 1.00 62.13 O ATOM 690 CB GLN B 14 8.033 -5.884 1.819 1.00 34.21 C ATOM 691 CG GLN B 14 8.059 -5.073 0.522 1.00 1.44 C ATOM 692 CD GLN B 14 7.122 -3.866 0.613 1.00 60.14 C ATOM 693 OE1 GLN B 14 6.252 -3.659 -0.218 1.00 23.12 O ATOM 694 NE2 GLN B 14 7.348 -3.083 1.663 1.00 15.55 N ATOM 0 H GLN B 14 8.441 -7.632 3.549 1.00 43.22 H new ATOM 0 HA GLN B 14 6.976 -7.591 1.105 1.00 62.43 H new ATOM 0 HB2 GLN B 14 7.175 -5.586 2.422 1.00 34.21 H new ATOM 0 HB3 GLN B 14 8.926 -5.668 2.406 1.00 34.21 H new ATOM 0 HG2 GLN B 14 9.075 -4.735 0.320 1.00 1.44 H new ATOM 0 HG3 GLN B 14 7.762 -5.707 -0.314 1.00 1.44 H new ATOM 0 HE21 GLN B 14 8.093 -3.314 2.321 1.00 15.55 H new ATOM 0 HE22 GLN B 14 6.777 -2.251 1.811 1.00 15.55 H new ATOM 703 N VAL B 15 8.543 -8.184 -0.674 1.00 13.40 N ATOM 704 CA VAL B 15 9.434 -8.600 -1.742 1.00 71.04 C ATOM 705 C VAL B 15 9.399 -7.561 -2.865 1.00 74.44 C ATOM 706 O VAL B 15 8.355 -7.339 -3.477 1.00 15.02 O ATOM 707 CB VAL B 15 9.061 -10.006 -2.217 1.00 72.11 C ATOM 708 CG1 VAL B 15 9.856 -10.393 -3.465 1.00 51.22 C ATOM 709 CG2 VAL B 15 9.260 -11.032 -1.099 1.00 61.44 C ATOM 0 H VAL B 15 7.551 -8.220 -0.908 1.00 13.40 H new ATOM 0 HA VAL B 15 10.461 -8.654 -1.382 1.00 71.04 H new ATOM 0 HB VAL B 15 8.004 -10.001 -2.483 1.00 72.11 H new ATOM 0 HG11 VAL B 15 9.571 -11.397 -3.781 1.00 51.22 H new ATOM 0 HG12 VAL B 15 9.642 -9.686 -4.266 1.00 51.22 H new ATOM 0 HG13 VAL B 15 10.922 -10.373 -3.238 1.00 51.22 H new ATOM 0 HG21 VAL B 15 8.988 -12.023 -1.462 1.00 61.44 H new ATOM 0 HG22 VAL B 15 10.305 -11.034 -0.788 1.00 61.44 H new ATOM 0 HG23 VAL B 15 8.629 -10.771 -0.249 1.00 61.44 H new ATOM 719 N VAL B 16 10.550 -6.952 -3.103 1.00 23.51 N ATOM 720 CA VAL B 16 10.664 -5.943 -4.140 1.00 71.24 C ATOM 721 C VAL B 16 11.827 -6.300 -5.069 1.00 11.32 C ATOM 722 O VAL B 16 12.785 -6.946 -4.648 1.00 60.41 O ATOM 723 CB VAL B 16 10.806 -4.556 -3.509 1.00 22.53 C ATOM 724 CG1 VAL B 16 9.992 -4.456 -2.218 1.00 61.21 C ATOM 725 CG2 VAL B 16 12.277 -4.216 -3.258 1.00 60.35 C ATOM 0 H VAL B 16 11.414 -7.139 -2.594 1.00 23.51 H new ATOM 0 HA VAL B 16 9.759 -5.917 -4.748 1.00 71.24 H new ATOM 0 HB VAL B 16 10.409 -3.825 -4.213 1.00 22.53 H new ATOM 0 HG11 VAL B 16 10.110 -3.461 -1.790 1.00 61.21 H new ATOM 0 HG12 VAL B 16 8.939 -4.634 -2.437 1.00 61.21 H new ATOM 0 HG13 VAL B 16 10.346 -5.202 -1.506 1.00 61.21 H new ATOM 0 HG21 VAL B 16 12.350 -3.225 -2.809 1.00 60.35 H new ATOM 0 HG22 VAL B 16 12.711 -4.953 -2.582 1.00 60.35 H new ATOM 0 HG23 VAL B 16 12.819 -4.227 -4.203 1.00 60.35 H new ATOM 735 N LYS B 17 11.705 -5.861 -6.313 1.00 43.04 N ATOM 736 CA LYS B 17 12.735 -6.127 -7.303 1.00 51.53 C ATOM 737 C LYS B 17 13.431 -4.814 -7.673 1.00 73.44 C ATOM 738 O LYS B 17 12.778 -3.857 -8.086 1.00 51.14 O ATOM 739 CB LYS B 17 12.145 -6.869 -8.504 1.00 51.01 C ATOM 740 CG LYS B 17 12.677 -6.296 -9.819 1.00 72.03 C ATOM 741 CD LYS B 17 14.116 -6.750 -10.073 1.00 5.25 C ATOM 742 CE LYS B 17 14.164 -7.857 -11.127 1.00 22.42 C ATOM 743 NZ LYS B 17 15.157 -8.888 -10.751 1.00 61.12 N ATOM 0 H LYS B 17 10.910 -5.324 -6.658 1.00 43.04 H new ATOM 0 HA LYS B 17 13.497 -6.789 -6.892 1.00 51.53 H new ATOM 0 HB2 LYS B 17 12.392 -7.929 -8.439 1.00 51.01 H new ATOM 0 HB3 LYS B 17 11.058 -6.794 -8.484 1.00 51.01 H new ATOM 0 HG2 LYS B 17 12.040 -6.616 -10.643 1.00 72.03 H new ATOM 0 HG3 LYS B 17 12.635 -5.207 -9.789 1.00 72.03 H new ATOM 0 HD2 LYS B 17 14.716 -5.902 -10.404 1.00 5.25 H new ATOM 0 HD3 LYS B 17 14.557 -7.109 -9.143 1.00 5.25 H new ATOM 0 HE2 LYS B 17 13.179 -8.313 -11.230 1.00 22.42 H new ATOM 0 HE3 LYS B 17 14.421 -7.432 -12.097 1.00 22.42 H new ATOM 0 HZ1 LYS B 17 15.662 -9.210 -11.601 1.00 61.12 H new ATOM 0 HZ2 LYS B 17 15.838 -8.485 -10.076 1.00 61.12 H new ATOM 0 HZ3 LYS B 17 14.670 -9.695 -10.311 1.00 61.12 H new ATOM 756 N VAL B 18 14.746 -4.813 -7.512 1.00 32.10 N ATOM 757 CA VAL B 18 15.537 -3.635 -7.824 1.00 14.35 C ATOM 758 C VAL B 18 15.561 -3.429 -9.340 1.00 3.04 C ATOM 759 O VAL B 18 16.090 -4.262 -10.075 1.00 25.33 O ATOM 760 CB VAL B 18 16.934 -3.767 -7.215 1.00 43.23 C ATOM 761 CG1 VAL B 18 17.803 -2.559 -7.571 1.00 11.51 C ATOM 762 CG2 VAL B 18 16.856 -3.958 -5.700 1.00 30.24 C ATOM 0 H VAL B 18 15.284 -5.609 -7.170 1.00 32.10 H new ATOM 0 HA VAL B 18 15.088 -2.745 -7.383 1.00 14.35 H new ATOM 0 HB VAL B 18 17.402 -4.654 -7.641 1.00 43.23 H new ATOM 0 HG11 VAL B 18 18.791 -2.678 -7.126 1.00 11.51 H new ATOM 0 HG12 VAL B 18 17.899 -2.487 -8.654 1.00 11.51 H new ATOM 0 HG13 VAL B 18 17.339 -1.651 -7.187 1.00 11.51 H new ATOM 0 HG21 VAL B 18 17.863 -4.049 -5.292 1.00 30.24 H new ATOM 0 HG22 VAL B 18 16.359 -3.099 -5.250 1.00 30.24 H new ATOM 0 HG23 VAL B 18 16.291 -4.863 -5.476 1.00 30.24 H new ATOM 772 N LEU B 19 14.984 -2.315 -9.763 1.00 55.05 N ATOM 773 CA LEU B 19 14.932 -1.989 -11.179 1.00 63.00 C ATOM 774 C LEU B 19 16.159 -1.154 -11.550 1.00 13.34 C ATOM 775 O LEU B 19 16.910 -1.514 -12.454 1.00 62.05 O ATOM 776 CB LEU B 19 13.603 -1.318 -11.527 1.00 73.21 C ATOM 777 CG LEU B 19 12.355 -2.194 -11.399 1.00 71.02 C ATOM 778 CD1 LEU B 19 11.090 -1.339 -11.312 1.00 52.41 C ATOM 779 CD2 LEU B 19 12.281 -3.213 -12.539 1.00 44.20 C ATOM 0 H LEU B 19 14.548 -1.626 -9.151 1.00 55.05 H new ATOM 0 HA LEU B 19 14.970 -2.897 -11.781 1.00 63.00 H new ATOM 0 HB2 LEU B 19 13.479 -0.447 -10.883 1.00 73.21 H new ATOM 0 HB3 LEU B 19 13.661 -0.951 -12.552 1.00 73.21 H new ATOM 0 HG LEU B 19 12.427 -2.756 -10.468 1.00 71.02 H new ATOM 0 HD11 LEU B 19 10.218 -1.987 -11.222 1.00 52.41 H new ATOM 0 HD12 LEU B 19 11.150 -0.688 -10.440 1.00 52.41 H new ATOM 0 HD13 LEU B 19 10.999 -0.732 -12.212 1.00 52.41 H new ATOM 0 HD21 LEU B 19 11.385 -3.823 -12.424 1.00 44.20 H new ATOM 0 HD22 LEU B 19 12.243 -2.689 -13.494 1.00 44.20 H new ATOM 0 HD23 LEU B 19 13.162 -3.854 -12.512 1.00 44.20 H new ATOM 791 N GLU B 20 16.324 -0.052 -10.830 1.00 53.15 N ATOM 792 CA GLU B 20 17.447 0.839 -11.074 1.00 33.45 C ATOM 793 C GLU B 20 18.282 0.997 -9.802 1.00 14.32 C ATOM 794 O GLU B 20 17.887 1.711 -8.880 1.00 60.12 O ATOM 795 CB GLU B 20 16.967 2.197 -11.588 1.00 63.15 C ATOM 796 CG GLU B 20 18.126 2.995 -12.190 1.00 1.02 C ATOM 797 CD GLU B 20 17.612 4.212 -12.961 1.00 53.41 C ATOM 798 OE1 GLU B 20 16.637 4.098 -13.719 1.00 50.34 O ATOM 799 OE2 GLU B 20 18.261 5.306 -12.750 1.00 44.10 O ATOM 0 H GLU B 20 15.700 0.243 -10.079 1.00 53.15 H new ATOM 0 HA GLU B 20 18.077 0.398 -11.847 1.00 33.45 H new ATOM 0 HB2 GLU B 20 16.191 2.052 -12.340 1.00 63.15 H new ATOM 0 HB3 GLU B 20 16.518 2.761 -10.771 1.00 63.15 H new ATOM 0 HG2 GLU B 20 18.799 3.320 -11.397 1.00 1.02 H new ATOM 0 HG3 GLU B 20 18.705 2.356 -12.857 1.00 1.02 H new ATOM 806 N GLU B 21 19.421 0.321 -9.792 1.00 32.14 N ATOM 807 CA GLU B 21 20.316 0.379 -8.648 1.00 33.11 C ATOM 808 C GLU B 21 20.626 1.833 -8.290 1.00 13.35 C ATOM 809 O GLU B 21 20.482 2.727 -9.123 1.00 25.25 O ATOM 810 CB GLU B 21 21.601 -0.406 -8.917 1.00 3.10 C ATOM 811 CG GLU B 21 22.373 0.193 -10.094 1.00 54.51 C ATOM 812 CD GLU B 21 23.851 -0.196 -10.037 1.00 3.21 C ATOM 813 OE1 GLU B 21 24.355 -0.559 -8.963 1.00 21.21 O ATOM 814 OE2 GLU B 21 24.482 -0.112 -11.159 1.00 31.44 O ATOM 0 H GLU B 21 19.745 -0.270 -10.558 1.00 32.14 H new ATOM 0 HA GLU B 21 19.817 -0.085 -7.797 1.00 33.11 H new ATOM 0 HB2 GLU B 21 22.228 -0.400 -8.026 1.00 3.10 H new ATOM 0 HB3 GLU B 21 21.358 -1.447 -9.129 1.00 3.10 H new ATOM 0 HG2 GLU B 21 21.938 -0.153 -11.032 1.00 54.51 H new ATOM 0 HG3 GLU B 21 22.279 1.279 -10.080 1.00 54.51 H new ATOM 821 N GLY B 22 21.045 2.027 -7.048 1.00 23.23 N ATOM 822 CA GLY B 22 21.377 3.358 -6.568 1.00 12.11 C ATOM 823 C GLY B 22 22.638 3.330 -5.703 1.00 1.41 C ATOM 824 O GLY B 22 23.688 2.862 -6.144 1.00 15.24 O ATOM 0 H GLY B 22 21.162 1.284 -6.359 1.00 23.23 H new ATOM 0 HA2 GLY B 22 21.528 4.027 -7.415 1.00 12.11 H new ATOM 0 HA3 GLY B 22 20.544 3.758 -5.990 1.00 12.11 H new ATOM 828 N GLY B 23 22.495 3.838 -4.488 1.00 2.20 N ATOM 829 CA GLY B 23 23.610 3.878 -3.557 1.00 41.41 C ATOM 830 C GLY B 23 23.116 3.890 -2.109 1.00 11.02 C ATOM 831 O GLY B 23 23.613 4.658 -1.286 1.00 65.30 O ATOM 0 H GLY B 23 21.624 4.226 -4.126 1.00 2.20 H new ATOM 0 HA2 GLY B 23 24.254 3.013 -3.718 1.00 41.41 H new ATOM 0 HA3 GLY B 23 24.214 4.765 -3.746 1.00 41.41 H new ATOM 835 N GLY B 24 22.143 3.031 -1.842 1.00 5.13 N ATOM 836 CA GLY B 24 21.577 2.933 -0.508 1.00 15.03 C ATOM 837 C GLY B 24 20.913 1.572 -0.292 1.00 74.43 C ATOM 838 O GLY B 24 20.972 0.704 -1.162 1.00 24.42 O ATOM 0 H GLY B 24 21.732 2.397 -2.527 1.00 5.13 H new ATOM 0 HA2 GLY B 24 22.361 3.081 0.235 1.00 15.03 H new ATOM 0 HA3 GLY B 24 20.844 3.726 -0.361 1.00 15.03 H new ATOM 842 N THR B 25 20.295 1.428 0.871 1.00 75.21 N ATOM 843 CA THR B 25 19.621 0.187 1.211 1.00 74.52 C ATOM 844 C THR B 25 18.122 0.430 1.404 1.00 71.04 C ATOM 845 O THR B 25 17.670 1.574 1.407 1.00 45.21 O ATOM 846 CB THR B 25 20.305 -0.399 2.447 1.00 73.31 C ATOM 847 OG1 THR B 25 20.318 -1.803 2.203 1.00 2.02 O ATOM 848 CG2 THR B 25 19.457 -0.249 3.712 1.00 64.33 C ATOM 0 H THR B 25 20.247 2.150 1.590 1.00 75.21 H new ATOM 0 HA THR B 25 19.699 -0.540 0.403 1.00 74.52 H new ATOM 0 HB THR B 25 21.268 0.090 2.595 1.00 73.31 H new ATOM 0 HG1 THR B 25 20.746 -2.262 2.956 1.00 2.02 H new ATOM 0 HG21 THR B 25 19.989 -0.681 4.560 1.00 64.33 H new ATOM 0 HG22 THR B 25 19.270 0.808 3.902 1.00 64.33 H new ATOM 0 HG23 THR B 25 18.507 -0.767 3.577 1.00 64.33 H new ATOM 856 N LEU B 26 17.393 -0.665 1.559 1.00 34.00 N ATOM 857 CA LEU B 26 15.955 -0.586 1.752 1.00 72.11 C ATOM 858 C LEU B 26 15.612 -1.007 3.184 1.00 42.44 C ATOM 859 O LEU B 26 15.159 -2.126 3.413 1.00 74.13 O ATOM 860 CB LEU B 26 15.225 -1.399 0.681 1.00 71.02 C ATOM 861 CG LEU B 26 15.815 -1.333 -0.729 1.00 21.43 C ATOM 862 CD1 LEU B 26 15.415 -2.562 -1.548 1.00 73.44 C ATOM 863 CD2 LEU B 26 15.427 -0.028 -1.426 1.00 41.20 C ATOM 0 H LEU B 26 17.771 -1.612 1.555 1.00 34.00 H new ATOM 0 HA LEU B 26 15.611 0.441 1.630 1.00 72.11 H new ATOM 0 HB2 LEU B 26 15.204 -2.442 0.996 1.00 71.02 H new ATOM 0 HB3 LEU B 26 14.190 -1.059 0.637 1.00 71.02 H new ATOM 0 HG LEU B 26 16.902 -1.341 -0.645 1.00 21.43 H new ATOM 0 HD11 LEU B 26 15.847 -2.490 -2.546 1.00 73.44 H new ATOM 0 HD12 LEU B 26 15.784 -3.462 -1.057 1.00 73.44 H new ATOM 0 HD13 LEU B 26 14.329 -2.610 -1.626 1.00 73.44 H new ATOM 0 HD21 LEU B 26 15.860 -0.007 -2.426 1.00 41.20 H new ATOM 0 HD22 LEU B 26 14.341 0.037 -1.499 1.00 41.20 H new ATOM 0 HD23 LEU B 26 15.803 0.818 -0.850 1.00 41.20 H new ATOM 875 N VAL B 27 15.843 -0.086 4.107 1.00 14.24 N ATOM 876 CA VAL B 27 15.565 -0.347 5.509 1.00 13.12 C ATOM 877 C VAL B 27 14.051 -0.393 5.725 1.00 52.35 C ATOM 878 O VAL B 27 13.387 0.644 5.718 1.00 65.50 O ATOM 879 CB VAL B 27 16.262 0.697 6.385 1.00 75.03 C ATOM 880 CG1 VAL B 27 15.847 0.548 7.851 1.00 74.13 C ATOM 881 CG2 VAL B 27 17.781 0.612 6.234 1.00 21.40 C ATOM 0 H VAL B 27 16.219 0.842 3.912 1.00 14.24 H new ATOM 0 HA VAL B 27 15.965 -1.317 5.802 1.00 13.12 H new ATOM 0 HB VAL B 27 15.946 1.684 6.046 1.00 75.03 H new ATOM 0 HG11 VAL B 27 16.356 1.302 8.452 1.00 74.13 H new ATOM 0 HG12 VAL B 27 14.769 0.682 7.939 1.00 74.13 H new ATOM 0 HG13 VAL B 27 16.120 -0.445 8.207 1.00 74.13 H new ATOM 0 HG21 VAL B 27 18.252 1.364 6.867 1.00 21.40 H new ATOM 0 HG22 VAL B 27 18.122 -0.379 6.534 1.00 21.40 H new ATOM 0 HG23 VAL B 27 18.054 0.790 5.194 1.00 21.40 H new ATOM 891 N CYS B 28 13.548 -1.605 5.910 1.00 11.32 N ATOM 892 CA CYS B 28 12.124 -1.798 6.126 1.00 33.54 C ATOM 893 C CYS B 28 11.929 -2.415 7.513 1.00 75.01 C ATOM 894 O CYS B 28 12.649 -3.336 7.894 1.00 21.23 O ATOM 895 CB CYS B 28 11.496 -2.658 5.027 1.00 3.32 C ATOM 896 SG CYS B 28 9.667 -2.702 5.038 1.00 71.44 S ATOM 0 H CYS B 28 14.101 -2.462 5.915 1.00 11.32 H new ATOM 0 HA CYS B 28 11.613 -0.836 6.080 1.00 33.54 H new ATOM 0 HB2 CYS B 28 11.831 -2.286 4.059 1.00 3.32 H new ATOM 0 HB3 CYS B 28 11.871 -3.677 5.124 1.00 3.32 H new ATOM 0 HG CYS B 28 9.208 -1.881 4.141 1.00 71.44 H new ATOM 901 N CYS B 29 10.951 -1.883 8.230 1.00 13.53 N ATOM 902 CA CYS B 29 10.651 -2.369 9.567 1.00 44.22 C ATOM 903 C CYS B 29 11.876 -2.127 10.451 1.00 64.32 C ATOM 904 O CYS B 29 12.089 -2.841 11.430 1.00 22.43 O ATOM 905 CB CYS B 29 10.238 -3.842 9.553 1.00 12.42 C ATOM 906 SG CYS B 29 8.581 -4.168 8.849 1.00 52.22 S ATOM 0 H CYS B 29 10.355 -1.119 7.911 1.00 13.53 H new ATOM 0 HA CYS B 29 9.798 -1.825 9.973 1.00 44.22 H new ATOM 0 HB2 CYS B 29 10.977 -4.406 8.984 1.00 12.42 H new ATOM 0 HB3 CYS B 29 10.264 -4.222 10.574 1.00 12.42 H new ATOM 0 HG CYS B 29 8.622 -5.245 8.123 1.00 52.22 H new ATOM 911 N GLY B 30 12.649 -1.119 10.075 1.00 61.44 N ATOM 912 CA GLY B 30 13.847 -0.776 10.821 1.00 13.33 C ATOM 913 C GLY B 30 14.926 -1.846 10.650 1.00 73.40 C ATOM 914 O GLY B 30 15.781 -2.015 11.518 1.00 30.03 O ATOM 0 H GLY B 30 12.469 -0.529 9.263 1.00 61.44 H new ATOM 0 HA2 GLY B 30 14.228 0.187 10.481 1.00 13.33 H new ATOM 0 HA3 GLY B 30 13.603 -0.667 11.878 1.00 13.33 H new ATOM 918 N GLU B 31 14.851 -2.542 9.525 1.00 32.45 N ATOM 919 CA GLU B 31 15.811 -3.593 9.230 1.00 73.12 C ATOM 920 C GLU B 31 16.168 -3.581 7.742 1.00 70.42 C ATOM 921 O GLU B 31 15.288 -3.676 6.889 1.00 61.34 O ATOM 922 CB GLU B 31 15.274 -4.961 9.655 1.00 22.02 C ATOM 923 CG GLU B 31 16.414 -5.966 9.828 1.00 31.52 C ATOM 924 CD GLU B 31 15.999 -7.356 9.340 1.00 53.14 C ATOM 925 OE1 GLU B 31 15.425 -8.139 10.111 1.00 44.41 O ATOM 926 OE2 GLU B 31 16.291 -7.610 8.109 1.00 23.35 O ATOM 0 H GLU B 31 14.141 -2.399 8.807 1.00 32.45 H new ATOM 0 HA GLU B 31 16.718 -3.402 9.803 1.00 73.12 H new ATOM 0 HB2 GLU B 31 14.723 -4.865 10.591 1.00 22.02 H new ATOM 0 HB3 GLU B 31 14.571 -5.328 8.908 1.00 22.02 H new ATOM 0 HG2 GLU B 31 17.289 -5.628 9.273 1.00 31.52 H new ATOM 0 HG3 GLU B 31 16.703 -6.017 10.878 1.00 31.52 H new ATOM 933 N ASP B 32 17.461 -3.465 7.478 1.00 21.21 N ATOM 934 CA ASP B 32 17.946 -3.440 6.108 1.00 60.03 C ATOM 935 C ASP B 32 17.513 -4.722 5.395 1.00 21.52 C ATOM 936 O ASP B 32 18.005 -5.806 5.706 1.00 73.33 O ATOM 937 CB ASP B 32 19.473 -3.368 6.066 1.00 23.11 C ATOM 938 CG ASP B 32 20.113 -2.523 7.170 1.00 75.25 C ATOM 939 OD1 ASP B 32 19.753 -1.285 7.184 1.00 13.25 O ATOM 940 OD2 ASP B 32 20.912 -3.023 7.974 1.00 43.10 O ATOM 0 H ASP B 32 18.188 -3.387 8.189 1.00 21.21 H new ATOM 0 HA ASP B 32 17.530 -2.559 5.619 1.00 60.03 H new ATOM 0 HB2 ASP B 32 19.871 -4.381 6.128 1.00 23.11 H new ATOM 0 HB3 ASP B 32 19.776 -2.965 5.100 1.00 23.11 H new ATOM 945 N MET B 33 16.596 -4.557 4.453 1.00 32.12 N ATOM 946 CA MET B 33 16.091 -5.689 3.693 1.00 0.44 C ATOM 947 C MET B 33 17.236 -6.586 3.220 1.00 33.22 C ATOM 948 O MET B 33 18.331 -6.103 2.935 1.00 75.43 O ATOM 949 CB MET B 33 15.306 -5.181 2.483 1.00 71.03 C ATOM 950 CG MET B 33 14.135 -6.111 2.159 1.00 53.43 C ATOM 951 SD MET B 33 12.612 -5.180 2.113 1.00 70.44 S ATOM 952 CE MET B 33 12.485 -4.880 0.358 1.00 42.44 C ATOM 0 H MET B 33 16.189 -3.657 4.198 1.00 32.12 H new ATOM 0 HA MET B 33 15.439 -6.276 4.340 1.00 0.44 H new ATOM 0 HB2 MET B 33 14.933 -4.177 2.683 1.00 71.03 H new ATOM 0 HB3 MET B 33 15.968 -5.109 1.620 1.00 71.03 H new ATOM 0 HG2 MET B 33 14.302 -6.599 1.199 1.00 53.43 H new ATOM 0 HG3 MET B 33 14.067 -6.899 2.909 1.00 53.43 H new ATOM 0 HE1 MET B 33 11.642 -4.217 0.162 1.00 42.44 H new ATOM 0 HE2 MET B 33 13.404 -4.415 0.001 1.00 42.44 H new ATOM 0 HE3 MET B 33 12.331 -5.825 -0.163 1.00 42.44 H new ATOM 962 N VAL B 34 16.943 -7.877 3.153 1.00 4.31 N ATOM 963 CA VAL B 34 17.936 -8.847 2.720 1.00 13.01 C ATOM 964 C VAL B 34 17.772 -9.101 1.220 1.00 2.23 C ATOM 965 O VAL B 34 16.719 -8.820 0.650 1.00 12.42 O ATOM 966 CB VAL B 34 17.821 -10.122 3.558 1.00 44.24 C ATOM 967 CG1 VAL B 34 17.447 -9.795 5.005 1.00 12.23 C ATOM 968 CG2 VAL B 34 16.818 -11.097 2.940 1.00 63.23 C ATOM 0 H VAL B 34 16.034 -8.274 3.391 1.00 4.31 H new ATOM 0 HA VAL B 34 18.943 -8.460 2.877 1.00 13.01 H new ATOM 0 HB VAL B 34 18.797 -10.606 3.565 1.00 44.24 H new ATOM 0 HG11 VAL B 34 17.372 -10.719 5.579 1.00 12.23 H new ATOM 0 HG12 VAL B 34 18.214 -9.157 5.444 1.00 12.23 H new ATOM 0 HG13 VAL B 34 16.488 -9.276 5.025 1.00 12.23 H new ATOM 0 HG21 VAL B 34 16.756 -11.994 3.556 1.00 63.23 H new ATOM 0 HG22 VAL B 34 15.837 -10.625 2.887 1.00 63.23 H new ATOM 0 HG23 VAL B 34 17.145 -11.368 1.936 1.00 63.23 H new ATOM 978 N LYS B 35 18.830 -9.630 0.623 1.00 22.04 N ATOM 979 CA LYS B 35 18.817 -9.925 -0.799 1.00 3.14 C ATOM 980 C LYS B 35 18.439 -11.393 -1.008 1.00 32.11 C ATOM 981 O LYS B 35 18.743 -12.241 -0.170 1.00 63.13 O ATOM 982 CB LYS B 35 20.152 -9.537 -1.439 1.00 4.00 C ATOM 983 CG LYS B 35 20.000 -9.340 -2.948 1.00 64.41 C ATOM 984 CD LYS B 35 20.297 -10.638 -3.703 1.00 22.24 C ATOM 985 CE LYS B 35 19.821 -10.550 -5.154 1.00 43.44 C ATOM 986 NZ LYS B 35 18.824 -11.606 -5.438 1.00 74.42 N ATOM 0 H LYS B 35 19.702 -9.862 1.099 1.00 22.04 H new ATOM 0 HA LYS B 35 18.060 -9.325 -1.305 1.00 3.14 H new ATOM 0 HB2 LYS B 35 20.524 -8.619 -0.984 1.00 4.00 H new ATOM 0 HB3 LYS B 35 20.892 -10.312 -1.243 1.00 4.00 H new ATOM 0 HG2 LYS B 35 18.987 -9.007 -3.175 1.00 64.41 H new ATOM 0 HG3 LYS B 35 20.677 -8.555 -3.286 1.00 64.41 H new ATOM 0 HD2 LYS B 35 21.368 -10.839 -3.680 1.00 22.24 H new ATOM 0 HD3 LYS B 35 19.805 -11.473 -3.205 1.00 22.24 H new ATOM 0 HE2 LYS B 35 19.384 -9.569 -5.340 1.00 43.44 H new ATOM 0 HE3 LYS B 35 20.671 -10.653 -5.829 1.00 43.44 H new ATOM 0 HZ1 LYS B 35 18.449 -11.480 -6.400 1.00 74.42 H new ATOM 0 HZ2 LYS B 35 19.276 -12.540 -5.362 1.00 74.42 H new ATOM 0 HZ3 LYS B 35 18.045 -11.542 -4.752 1.00 74.42 H new ATOM 999 N GLN B 36 17.781 -11.647 -2.129 1.00 73.43 N ATOM 1000 CA GLN B 36 17.359 -12.999 -2.458 1.00 53.43 C ATOM 1001 C GLN B 36 18.138 -13.519 -3.667 1.00 40.02 C ATOM 1002 O GLN B 36 18.198 -14.725 -3.900 1.00 74.20 O ATOM 1003 CB GLN B 36 15.851 -13.054 -2.714 1.00 14.22 C ATOM 1004 CG GLN B 36 15.081 -12.331 -1.607 1.00 2.23 C ATOM 1005 CD GLN B 36 15.015 -13.183 -0.337 1.00 61.24 C ATOM 1006 OE1 GLN B 36 14.126 -13.997 -0.150 1.00 1.10 O ATOM 1007 NE2 GLN B 36 16.004 -12.951 0.521 1.00 63.13 N ATOM 0 H GLN B 36 17.530 -10.941 -2.821 1.00 73.43 H new ATOM 0 HA GLN B 36 17.575 -13.644 -1.606 1.00 53.43 H new ATOM 0 HB2 GLN B 36 15.625 -12.597 -3.677 1.00 14.22 H new ATOM 0 HB3 GLN B 36 15.525 -14.093 -2.770 1.00 14.22 H new ATOM 0 HG2 GLN B 36 15.564 -11.379 -1.386 1.00 2.23 H new ATOM 0 HG3 GLN B 36 14.071 -12.104 -1.950 1.00 2.23 H new ATOM 0 HE21 GLN B 36 16.717 -12.255 0.302 1.00 63.13 H new ATOM 0 HE22 GLN B 36 16.050 -13.469 1.398 1.00 63.13 H new