USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 307 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 Single : A 1 ARG N :NH3+ -158:sc=-0.00967 (180deg=-0.238) USER MOD Single : A 3 GLN : amide:sc= -0.0862 K(o=-0.086,f=-0.87) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -1.18 K(o=-1.2,f=-1.8) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.0255 X(o=-0.026,f=0) USER MOD Single : A 22 HIS : no HE2:sc= -3.2! C(o=-3.2!,f=-4.2!) USER MOD Single : A 26 ASN : amide:sc= -1.28 K(o=-1.3,f=-5!) USER MOD Single : A 30 GLN : amide:sc= 0.0794 K(o=0.079,f=-1.1) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.0808 X(o=-0.081,f=0) USER MOD Single : A 40 GLN : amide:sc= -0.121 X(o=-0.12,f=-0.12) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -0.441 2.926 -0.585 1.00 62.22 N ATOM 2 CA ARG A 1 0.493 2.081 -1.320 1.00 31.11 C ATOM 3 C ARG A 1 -0.161 0.758 -1.708 1.00 23.33 C ATOM 4 O ARG A 1 -0.354 -0.122 -0.867 1.00 42.55 O ATOM 5 CB ARG A 1 1.744 1.817 -0.480 1.00 42.14 C ATOM 6 CG ARG A 1 2.618 3.046 -0.286 1.00 73.24 C ATOM 7 CD ARG A 1 3.766 3.075 -1.282 1.00 44.54 C ATOM 8 NE ARG A 1 4.745 4.111 -0.959 1.00 74.40 N ATOM 9 CZ ARG A 1 5.946 4.188 -1.521 1.00 31.23 C ATOM 10 NH1 ARG A 1 6.315 3.296 -2.429 1.00 60.43 N ATOM 11 NH2 ARG A 1 6.781 5.159 -1.174 1.00 55.31 N ATOM 0 H1 ARG A 1 -0.139 3.919 -0.653 1.00 62.22 H new ATOM 0 H2 ARG A 1 -1.393 2.826 -0.991 1.00 62.22 H new ATOM 0 H3 ARG A 1 -0.458 2.637 0.414 1.00 62.22 H new ATOM 0 HA ARG A 1 0.780 2.606 -2.231 1.00 31.11 H new ATOM 0 HB2 ARG A 1 1.442 1.438 0.497 1.00 42.14 H new ATOM 0 HB3 ARG A 1 2.333 1.034 -0.957 1.00 42.14 H new ATOM 0 HG2 ARG A 1 2.013 3.946 -0.400 1.00 73.24 H new ATOM 0 HG3 ARG A 1 3.015 3.055 0.729 1.00 73.24 H new ATOM 0 HD2 ARG A 1 4.258 2.103 -1.296 1.00 44.54 H new ATOM 0 HD3 ARG A 1 3.373 3.248 -2.284 1.00 44.54 H new ATOM 0 HE ARG A 1 4.492 4.813 -0.264 1.00 74.40 H new ATOM 0 HH11 ARG A 1 5.676 2.548 -2.698 1.00 60.43 H new ATOM 0 HH12 ARG A 1 7.238 3.358 -2.859 1.00 60.43 H new ATOM 0 HH21 ARG A 1 6.501 5.847 -0.475 1.00 55.31 H new ATOM 0 HH22 ARG A 1 7.703 5.217 -1.606 1.00 55.31 H new ATOM 25 N CYS A 2 -0.500 0.623 -2.985 1.00 41.45 N ATOM 26 CA CYS A 2 -1.133 -0.591 -3.486 1.00 3.04 C ATOM 27 C CYS A 2 -2.490 -0.810 -2.823 1.00 41.42 C ATOM 28 O CYS A 2 -2.727 -1.844 -2.200 1.00 12.33 O ATOM 29 CB CYS A 2 -0.230 -1.801 -3.236 1.00 73.13 C ATOM 30 SG CYS A 2 -0.746 -3.308 -4.120 1.00 74.04 S ATOM 0 H CYS A 2 -0.347 1.341 -3.693 1.00 41.45 H new ATOM 0 HA CYS A 2 -1.287 -0.475 -4.559 1.00 3.04 H new ATOM 0 HB2 CYS A 2 0.788 -1.549 -3.533 1.00 73.13 H new ATOM 0 HB3 CYS A 2 -0.208 -2.010 -2.166 1.00 73.13 H new ATOM 35 N GLN A 3 -3.376 0.171 -2.964 1.00 3.31 N ATOM 36 CA GLN A 3 -4.709 0.086 -2.379 1.00 25.02 C ATOM 37 C GLN A 3 -5.656 1.086 -3.034 1.00 63.31 C ATOM 38 O GLN A 3 -6.599 1.567 -2.405 1.00 63.43 O ATOM 39 CB GLN A 3 -4.644 0.339 -0.872 1.00 30.04 C ATOM 40 CG GLN A 3 -5.816 -0.251 -0.105 1.00 35.31 C ATOM 41 CD GLN A 3 -6.135 0.521 1.160 1.00 2.11 C ATOM 42 OE1 GLN A 3 -6.086 1.751 1.179 1.00 51.41 O ATOM 43 NE2 GLN A 3 -6.463 -0.198 2.227 1.00 74.54 N ATOM 0 H GLN A 3 -3.195 1.033 -3.478 1.00 3.31 H new ATOM 0 HA GLN A 3 -5.093 -0.919 -2.556 1.00 25.02 H new ATOM 0 HB2 GLN A 3 -3.717 -0.080 -0.481 1.00 30.04 H new ATOM 0 HB3 GLN A 3 -4.608 1.414 -0.694 1.00 30.04 H new ATOM 0 HG2 GLN A 3 -6.696 -0.266 -0.748 1.00 35.31 H new ATOM 0 HG3 GLN A 3 -5.592 -1.286 0.153 1.00 35.31 H new ATOM 0 HE21 GLN A 3 -6.491 -1.216 2.167 1.00 74.54 H new ATOM 0 HE22 GLN A 3 -6.687 0.268 3.107 1.00 74.54 H new ATOM 52 N TYR A 4 -5.398 1.394 -4.300 1.00 52.41 N ATOM 53 CA TYR A 4 -6.226 2.339 -5.040 1.00 13.40 C ATOM 54 C TYR A 4 -5.803 2.404 -6.504 1.00 52.23 C ATOM 55 O TYR A 4 -4.700 2.844 -6.825 1.00 11.52 O ATOM 56 CB TYR A 4 -6.137 3.730 -4.410 1.00 10.33 C ATOM 57 CG TYR A 4 -6.929 4.783 -5.151 1.00 52.13 C ATOM 58 CD1 TYR A 4 -8.226 4.531 -5.581 1.00 32.21 C ATOM 59 CD2 TYR A 4 -6.381 6.031 -5.422 1.00 22.15 C ATOM 60 CE1 TYR A 4 -8.953 5.490 -6.259 1.00 71.45 C ATOM 61 CE2 TYR A 4 -7.101 6.996 -6.098 1.00 40.42 C ATOM 62 CZ TYR A 4 -8.386 6.721 -6.516 1.00 34.35 C ATOM 63 OH TYR A 4 -9.108 7.679 -7.190 1.00 21.01 O ATOM 0 H TYR A 4 -4.622 1.003 -4.835 1.00 52.41 H new ATOM 0 HA TYR A 4 -7.258 1.992 -4.994 1.00 13.40 H new ATOM 0 HB2 TYR A 4 -6.493 3.677 -3.381 1.00 10.33 H new ATOM 0 HB3 TYR A 4 -5.091 4.035 -4.370 1.00 10.33 H new ATOM 0 HD1 TYR A 4 -8.673 3.569 -5.382 1.00 32.21 H new ATOM 0 HD2 TYR A 4 -5.374 6.250 -5.098 1.00 22.15 H new ATOM 0 HE1 TYR A 4 -9.960 5.277 -6.586 1.00 71.45 H new ATOM 0 HE2 TYR A 4 -6.660 7.961 -6.298 1.00 40.42 H new ATOM 0 HH TYR A 4 -8.565 8.489 -7.289 1.00 21.01 H new ATOM 73 N GLY A 5 -6.691 1.962 -7.390 1.00 42.02 N ATOM 74 CA GLY A 5 -6.393 1.978 -8.810 1.00 43.24 C ATOM 75 C GLY A 5 -5.467 0.850 -9.221 1.00 53.25 C ATOM 76 O GLY A 5 -4.708 0.980 -10.182 1.00 0.34 O ATOM 0 H GLY A 5 -7.611 1.593 -7.149 1.00 42.02 H new ATOM 0 HA2 GLY A 5 -7.323 1.904 -9.374 1.00 43.24 H new ATOM 0 HA3 GLY A 5 -5.936 2.932 -9.072 1.00 43.24 H new ATOM 80 N TRP A 6 -5.529 -0.258 -8.493 1.00 30.40 N ATOM 81 CA TRP A 6 -4.688 -1.413 -8.787 1.00 32.45 C ATOM 82 C TRP A 6 -5.416 -2.713 -8.461 1.00 62.22 C ATOM 83 O TRP A 6 -5.914 -2.894 -7.351 1.00 1.15 O ATOM 84 CB TRP A 6 -3.382 -1.334 -7.995 1.00 10.34 C ATOM 85 CG TRP A 6 -2.481 -0.225 -8.446 1.00 5.41 C ATOM 86 CD1 TRP A 6 -1.969 0.781 -7.676 1.00 34.32 C ATOM 87 CD2 TRP A 6 -1.986 -0.008 -9.772 1.00 21.21 C ATOM 88 NE1 TRP A 6 -1.187 1.609 -8.443 1.00 44.23 N ATOM 89 CE2 TRP A 6 -1.180 1.146 -9.732 1.00 42.45 C ATOM 90 CE3 TRP A 6 -2.143 -0.678 -10.988 1.00 35.20 C ATOM 91 CZ2 TRP A 6 -0.536 1.643 -10.863 1.00 13.53 C ATOM 92 CZ3 TRP A 6 -1.504 -0.183 -12.109 1.00 34.42 C ATOM 93 CH2 TRP A 6 -0.708 0.968 -12.040 1.00 73.41 C ATOM 0 H TRP A 6 -6.152 -0.382 -7.695 1.00 30.40 H new ATOM 0 HA TRP A 6 -4.460 -1.403 -9.853 1.00 32.45 H new ATOM 0 HB2 TRP A 6 -3.614 -1.198 -6.939 1.00 10.34 H new ATOM 0 HB3 TRP A 6 -2.852 -2.282 -8.085 1.00 10.34 H new ATOM 0 HD1 TRP A 6 -2.152 0.906 -6.619 1.00 34.32 H new ATOM 0 HE1 TRP A 6 -0.692 2.435 -8.107 1.00 44.23 H new ATOM 0 HE3 TRP A 6 -2.753 -1.567 -11.051 1.00 35.20 H new ATOM 0 HZ2 TRP A 6 0.078 2.530 -10.812 1.00 13.53 H new ATOM 0 HZ3 TRP A 6 -1.620 -0.692 -13.054 1.00 34.42 H new ATOM 0 HH2 TRP A 6 -0.221 1.329 -12.934 1.00 73.41 H new ATOM 104 N GLN A 7 -5.473 -3.615 -9.436 1.00 43.43 N ATOM 105 CA GLN A 7 -6.141 -4.898 -9.252 1.00 4.41 C ATOM 106 C GLN A 7 -5.328 -6.029 -9.874 1.00 53.51 C ATOM 107 O GLN A 7 -4.187 -5.831 -10.288 1.00 24.52 O ATOM 108 CB GLN A 7 -7.541 -4.861 -9.867 1.00 45.22 C ATOM 109 CG GLN A 7 -7.536 -4.797 -11.386 1.00 40.31 C ATOM 110 CD GLN A 7 -8.922 -4.953 -11.981 1.00 4.21 C ATOM 111 OE1 GLN A 7 -9.922 -4.602 -11.354 1.00 41.45 O ATOM 112 NE2 GLN A 7 -8.988 -5.482 -13.197 1.00 41.21 N ATOM 0 H GLN A 7 -5.065 -3.481 -10.361 1.00 43.43 H new ATOM 0 HA GLN A 7 -6.228 -5.084 -8.181 1.00 4.41 H new ATOM 0 HB2 GLN A 7 -8.091 -5.747 -9.551 1.00 45.22 H new ATOM 0 HB3 GLN A 7 -8.078 -3.996 -9.477 1.00 45.22 H new ATOM 0 HG2 GLN A 7 -7.113 -3.844 -11.704 1.00 40.31 H new ATOM 0 HG3 GLN A 7 -6.887 -5.580 -11.777 1.00 40.31 H new ATOM 0 HE21 GLN A 7 -8.133 -5.759 -13.680 1.00 41.21 H new ATOM 0 HE22 GLN A 7 -9.893 -5.612 -13.648 1.00 41.21 H new ATOM 121 N GLY A 8 -5.926 -7.215 -9.937 1.00 5.15 N ATOM 122 CA GLY A 8 -5.242 -8.360 -10.509 1.00 74.11 C ATOM 123 C GLY A 8 -4.639 -9.263 -9.452 1.00 63.20 C ATOM 124 O GLY A 8 -5.236 -9.483 -8.397 1.00 41.43 O ATOM 0 H GLY A 8 -6.871 -7.403 -9.602 1.00 5.15 H new ATOM 0 HA2 GLY A 8 -5.944 -8.933 -11.115 1.00 74.11 H new ATOM 0 HA3 GLY A 8 -4.454 -8.012 -11.177 1.00 74.11 H new ATOM 128 N LEU A 9 -3.452 -9.790 -9.734 1.00 33.11 N ATOM 129 CA LEU A 9 -2.767 -10.677 -8.800 1.00 13.35 C ATOM 130 C LEU A 9 -2.487 -9.965 -7.480 1.00 32.23 C ATOM 131 O LEU A 9 -2.754 -10.503 -6.404 1.00 44.54 O ATOM 132 CB LEU A 9 -1.457 -11.179 -9.409 1.00 54.14 C ATOM 133 CG LEU A 9 -1.215 -12.687 -9.331 1.00 53.42 C ATOM 134 CD1 LEU A 9 -1.079 -13.131 -7.883 1.00 73.12 C ATOM 135 CD2 LEU A 9 -2.341 -13.444 -10.020 1.00 52.00 C ATOM 0 H LEU A 9 -2.944 -9.618 -10.602 1.00 33.11 H new ATOM 0 HA LEU A 9 -3.418 -11.529 -8.602 1.00 13.35 H new ATOM 0 HB2 LEU A 9 -1.429 -10.880 -10.457 1.00 54.14 H new ATOM 0 HB3 LEU A 9 -0.630 -10.672 -8.911 1.00 54.14 H new ATOM 0 HG LEU A 9 -0.283 -12.914 -9.848 1.00 53.42 H new ATOM 0 HD11 LEU A 9 -0.907 -14.207 -7.847 1.00 73.12 H new ATOM 0 HD12 LEU A 9 -0.238 -12.614 -7.421 1.00 73.12 H new ATOM 0 HD13 LEU A 9 -1.994 -12.891 -7.341 1.00 73.12 H new ATOM 0 HD21 LEU A 9 -2.152 -14.516 -9.955 1.00 52.00 H new ATOM 0 HD22 LEU A 9 -3.287 -13.212 -9.532 1.00 52.00 H new ATOM 0 HD23 LEU A 9 -2.391 -13.148 -11.068 1.00 52.00 H new ATOM 147 N TYR A 10 -1.950 -8.753 -7.569 1.00 75.52 N ATOM 148 CA TYR A 10 -1.634 -7.968 -6.382 1.00 71.12 C ATOM 149 C TYR A 10 -1.616 -6.477 -6.705 1.00 5.04 C ATOM 150 O TYR A 10 -2.300 -5.682 -6.060 1.00 52.43 O ATOM 151 CB TYR A 10 -0.282 -8.394 -5.809 1.00 24.14 C ATOM 152 CG TYR A 10 -0.339 -9.679 -5.013 1.00 43.23 C ATOM 153 CD1 TYR A 10 -0.744 -9.678 -3.684 1.00 62.31 C ATOM 154 CD2 TYR A 10 0.013 -10.893 -5.590 1.00 41.44 C ATOM 155 CE1 TYR A 10 -0.797 -10.849 -2.953 1.00 61.42 C ATOM 156 CE2 TYR A 10 -0.038 -12.069 -4.868 1.00 14.34 C ATOM 157 CZ TYR A 10 -0.444 -12.042 -3.549 1.00 62.05 C ATOM 158 OH TYR A 10 -0.495 -13.211 -2.826 1.00 31.23 O ATOM 0 H TYR A 10 -1.725 -8.293 -8.451 1.00 75.52 H new ATOM 0 HA TYR A 10 -2.410 -8.151 -5.638 1.00 71.12 H new ATOM 0 HB2 TYR A 10 0.428 -8.514 -6.627 1.00 24.14 H new ATOM 0 HB3 TYR A 10 0.100 -7.597 -5.170 1.00 24.14 H new ATOM 0 HD1 TYR A 10 -1.022 -8.746 -3.214 1.00 62.31 H new ATOM 0 HD2 TYR A 10 0.332 -10.917 -6.621 1.00 41.44 H new ATOM 0 HE1 TYR A 10 -1.113 -10.831 -1.920 1.00 61.42 H new ATOM 0 HE2 TYR A 10 0.238 -13.004 -5.332 1.00 14.34 H new ATOM 0 HH TYR A 10 -0.216 -13.959 -3.394 1.00 31.23 H new ATOM 168 N CYS A 11 -0.827 -6.105 -7.707 1.00 61.02 N ATOM 169 CA CYS A 11 -0.717 -4.710 -8.118 1.00 32.43 C ATOM 170 C CYS A 11 -0.007 -4.594 -9.463 1.00 51.33 C ATOM 171 O CYS A 11 1.206 -4.783 -9.555 1.00 71.33 O ATOM 172 CB CYS A 11 0.037 -3.903 -7.059 1.00 72.20 C ATOM 173 SG CYS A 11 -1.029 -2.832 -6.042 1.00 53.32 S ATOM 0 H CYS A 11 -0.254 -6.751 -8.250 1.00 61.02 H new ATOM 0 HA CYS A 11 -1.724 -4.307 -8.223 1.00 32.43 H new ATOM 0 HB2 CYS A 11 0.571 -4.592 -6.405 1.00 72.20 H new ATOM 0 HB3 CYS A 11 0.787 -3.286 -7.554 1.00 72.20 H new ATOM 178 N ASP A 12 -0.771 -4.280 -10.504 1.00 32.23 N ATOM 179 CA ASP A 12 -0.216 -4.137 -11.845 1.00 1.45 C ATOM 180 C ASP A 12 -1.281 -3.655 -12.825 1.00 62.20 C ATOM 181 O ASP A 12 -1.007 -2.839 -13.705 1.00 65.55 O ATOM 182 CB ASP A 12 0.371 -5.466 -12.322 1.00 11.13 C ATOM 183 CG ASP A 12 1.878 -5.412 -12.473 1.00 64.22 C ATOM 184 OD1 ASP A 12 2.394 -4.360 -12.905 1.00 12.03 O ATOM 185 OD2 ASP A 12 2.543 -6.423 -12.161 1.00 11.20 O ATOM 0 H ASP A 12 -1.777 -4.120 -10.445 1.00 32.23 H new ATOM 0 HA ASP A 12 0.579 -3.392 -11.805 1.00 1.45 H new ATOM 0 HB2 ASP A 12 0.108 -6.251 -11.613 1.00 11.13 H new ATOM 0 HB3 ASP A 12 -0.078 -5.736 -13.278 1.00 11.13 H new ATOM 190 N LYS A 13 -2.497 -4.166 -12.668 1.00 31.45 N ATOM 191 CA LYS A 13 -3.605 -3.790 -13.538 1.00 5.41 C ATOM 192 C LYS A 13 -4.318 -2.551 -13.005 1.00 74.40 C ATOM 193 O LYS A 13 -4.728 -2.510 -11.844 1.00 42.54 O ATOM 194 CB LYS A 13 -4.597 -4.948 -13.666 1.00 4.23 C ATOM 195 CG LYS A 13 -4.860 -5.368 -15.102 1.00 3.44 C ATOM 196 CD LYS A 13 -5.660 -6.657 -15.168 1.00 32.54 C ATOM 197 CE LYS A 13 -4.793 -7.830 -15.598 1.00 24.42 C ATOM 198 NZ LYS A 13 -5.550 -8.804 -16.432 1.00 40.24 N ATOM 0 H LYS A 13 -2.741 -4.843 -11.945 1.00 31.45 H new ATOM 0 HA LYS A 13 -3.199 -3.559 -14.523 1.00 5.41 H new ATOM 0 HB2 LYS A 13 -4.216 -5.805 -13.110 1.00 4.23 H new ATOM 0 HB3 LYS A 13 -5.540 -4.660 -13.202 1.00 4.23 H new ATOM 0 HG2 LYS A 13 -5.401 -4.576 -15.620 1.00 3.44 H new ATOM 0 HG3 LYS A 13 -3.912 -5.500 -15.623 1.00 3.44 H new ATOM 0 HD2 LYS A 13 -6.097 -6.865 -14.192 1.00 32.54 H new ATOM 0 HD3 LYS A 13 -6.486 -6.538 -15.869 1.00 32.54 H new ATOM 0 HE2 LYS A 13 -3.935 -7.461 -16.160 1.00 24.42 H new ATOM 0 HE3 LYS A 13 -4.402 -8.335 -14.715 1.00 24.42 H new ATOM 0 HZ1 LYS A 13 -4.924 -9.588 -16.704 1.00 40.24 H new ATOM 0 HZ2 LYS A 13 -6.354 -9.176 -15.887 1.00 40.24 H new ATOM 0 HZ3 LYS A 13 -5.902 -8.329 -17.288 1.00 40.24 H new ATOM 212 N CYS A 14 -4.466 -1.545 -13.860 1.00 62.12 N ATOM 213 CA CYS A 14 -5.131 -0.306 -13.476 1.00 52.04 C ATOM 214 C CYS A 14 -6.597 -0.321 -13.901 1.00 63.43 C ATOM 215 O CYS A 14 -7.202 0.729 -14.118 1.00 2.15 O ATOM 216 CB CYS A 14 -4.420 0.895 -14.103 1.00 63.20 C ATOM 217 SG CYS A 14 -4.668 1.051 -15.901 1.00 64.30 S ATOM 0 H CYS A 14 -4.134 -1.564 -14.824 1.00 62.12 H new ATOM 0 HA CYS A 14 -5.086 -0.221 -12.390 1.00 52.04 H new ATOM 0 HB2 CYS A 14 -4.772 1.806 -13.618 1.00 63.20 H new ATOM 0 HB3 CYS A 14 -3.352 0.818 -13.900 1.00 63.20 H new ATOM 222 N ILE A 15 -7.160 -1.519 -14.018 1.00 54.14 N ATOM 223 CA ILE A 15 -8.554 -1.671 -14.416 1.00 15.22 C ATOM 224 C ILE A 15 -8.849 -0.896 -15.696 1.00 22.30 C ATOM 225 O ILE A 15 -9.440 0.183 -15.676 1.00 15.11 O ATOM 226 CB ILE A 15 -9.511 -1.192 -13.308 1.00 11.21 C ATOM 227 CG1 ILE A 15 -8.889 -1.428 -11.930 1.00 14.31 C ATOM 228 CG2 ILE A 15 -10.850 -1.905 -13.420 1.00 15.41 C ATOM 229 CD1 ILE A 15 -9.802 -1.052 -10.783 1.00 45.02 C ATOM 0 H ILE A 15 -6.673 -2.398 -13.843 1.00 54.14 H new ATOM 0 HA ILE A 15 -8.717 -2.734 -14.592 1.00 15.22 H new ATOM 0 HB ILE A 15 -9.680 -0.122 -13.431 1.00 11.21 H new ATOM 0 HG12 ILE A 15 -8.617 -2.480 -11.838 1.00 14.31 H new ATOM 0 HG13 ILE A 15 -7.966 -0.853 -11.853 1.00 14.31 H new ATOM 0 HG21 ILE A 15 -11.515 -1.556 -12.630 1.00 15.41 H new ATOM 0 HG22 ILE A 15 -11.296 -1.691 -14.391 1.00 15.41 H new ATOM 0 HG23 ILE A 15 -10.699 -2.980 -13.319 1.00 15.41 H new ATOM 0 HD11 ILE A 15 -9.296 -1.246 -9.837 1.00 45.02 H new ATOM 0 HD12 ILE A 15 -10.054 0.006 -10.850 1.00 45.02 H new ATOM 0 HD13 ILE A 15 -10.715 -1.646 -10.835 1.00 45.02 H new ATOM 241 N PRO A 16 -8.428 -1.460 -16.838 1.00 52.33 N ATOM 242 CA PRO A 16 -8.638 -0.840 -18.150 1.00 64.43 C ATOM 243 C PRO A 16 -10.104 -0.852 -18.570 1.00 24.33 C ATOM 244 O PRO A 16 -10.529 -0.047 -19.398 1.00 14.41 O ATOM 245 CB PRO A 16 -7.805 -1.714 -19.092 1.00 20.11 C ATOM 246 CG PRO A 16 -7.728 -3.037 -18.412 1.00 32.41 C ATOM 247 CD PRO A 16 -7.716 -2.745 -16.937 1.00 13.00 C ATOM 0 HA PRO A 16 -8.350 0.211 -18.154 1.00 64.43 H new ATOM 0 HB2 PRO A 16 -8.275 -1.799 -20.072 1.00 20.11 H new ATOM 0 HB3 PRO A 16 -6.813 -1.292 -19.250 1.00 20.11 H new ATOM 0 HG2 PRO A 16 -8.580 -3.663 -18.679 1.00 32.41 H new ATOM 0 HG3 PRO A 16 -6.829 -3.577 -18.710 1.00 32.41 H new ATOM 0 HD2 PRO A 16 -8.218 -3.528 -16.368 1.00 13.00 H new ATOM 0 HD3 PRO A 16 -6.700 -2.672 -16.550 1.00 13.00 H new ATOM 255 N HIS A 17 -10.872 -1.771 -17.993 1.00 10.34 N ATOM 256 CA HIS A 17 -12.292 -1.886 -18.306 1.00 62.32 C ATOM 257 C HIS A 17 -12.976 -0.524 -18.239 1.00 22.24 C ATOM 258 O HIS A 17 -13.485 -0.008 -19.234 1.00 4.02 O ATOM 259 CB HIS A 17 -12.971 -2.859 -17.342 1.00 71.41 C ATOM 260 CG HIS A 17 -13.280 -4.191 -17.954 1.00 22.21 C ATOM 261 ND1 HIS A 17 -14.477 -4.848 -17.763 1.00 54.41 N ATOM 262 CD2 HIS A 17 -12.539 -4.989 -18.759 1.00 13.15 C ATOM 263 CE1 HIS A 17 -14.459 -5.992 -18.422 1.00 74.24 C ATOM 264 NE2 HIS A 17 -13.295 -6.102 -19.035 1.00 45.24 N ATOM 0 H HIS A 17 -10.535 -2.446 -17.307 1.00 10.34 H new ATOM 0 HA HIS A 17 -12.385 -2.269 -19.322 1.00 62.32 H new ATOM 0 HB2 HIS A 17 -12.327 -3.007 -16.475 1.00 71.41 H new ATOM 0 HB3 HIS A 17 -13.896 -2.412 -16.979 1.00 71.41 H new ATOM 0 HD2 HIS A 17 -11.540 -4.788 -19.117 1.00 13.15 H new ATOM 0 HE1 HIS A 17 -15.261 -6.715 -18.454 1.00 74.24 H new ATOM 0 HE2 HIS A 17 -13.004 -6.886 -19.619 1.00 45.24 H new ATOM 272 N PRO A 18 -12.990 0.073 -17.038 1.00 20.45 N ATOM 273 CA PRO A 18 -13.609 1.382 -16.812 1.00 3.24 C ATOM 274 C PRO A 18 -12.829 2.513 -17.473 1.00 53.55 C ATOM 275 O PRO A 18 -12.019 3.180 -16.832 1.00 4.22 O ATOM 276 CB PRO A 18 -13.578 1.531 -15.288 1.00 45.25 C ATOM 277 CG PRO A 18 -12.444 0.671 -14.847 1.00 11.12 C ATOM 278 CD PRO A 18 -12.403 -0.485 -15.808 1.00 4.24 C ATOM 0 HA PRO A 18 -14.610 1.439 -17.239 1.00 3.24 H new ATOM 0 HB2 PRO A 18 -13.425 2.570 -14.995 1.00 45.25 H new ATOM 0 HB3 PRO A 18 -14.518 1.208 -14.839 1.00 45.25 H new ATOM 0 HG2 PRO A 18 -11.505 1.225 -14.862 1.00 11.12 H new ATOM 0 HG3 PRO A 18 -12.592 0.324 -13.825 1.00 11.12 H new ATOM 0 HD2 PRO A 18 -11.384 -0.835 -15.972 1.00 4.24 H new ATOM 0 HD3 PRO A 18 -12.977 -1.335 -15.439 1.00 4.24 H new ATOM 286 N GLY A 19 -13.081 2.725 -18.762 1.00 21.20 N ATOM 287 CA GLY A 19 -12.395 3.777 -19.489 1.00 23.30 C ATOM 288 C GLY A 19 -11.844 3.299 -20.818 1.00 30.11 C ATOM 289 O GLY A 19 -12.190 3.836 -21.871 1.00 23.41 O ATOM 0 H GLY A 19 -13.748 2.187 -19.315 1.00 21.20 H new ATOM 0 HA2 GLY A 19 -13.084 4.604 -19.661 1.00 23.30 H new ATOM 0 HA3 GLY A 19 -11.579 4.164 -18.879 1.00 23.30 H new ATOM 293 N CYS A 20 -10.983 2.288 -20.771 1.00 31.24 N ATOM 294 CA CYS A 20 -10.381 1.738 -21.979 1.00 41.32 C ATOM 295 C CYS A 20 -11.103 0.468 -22.417 1.00 72.45 C ATOM 296 O CYS A 20 -12.076 0.046 -21.792 1.00 11.12 O ATOM 297 CB CYS A 20 -8.898 1.441 -21.746 1.00 34.23 C ATOM 298 SG CYS A 20 -7.768 2.639 -22.523 1.00 10.42 S ATOM 0 H CYS A 20 -10.686 1.833 -19.908 1.00 31.24 H new ATOM 0 HA CYS A 20 -10.475 2.480 -22.772 1.00 41.32 H new ATOM 0 HB2 CYS A 20 -8.707 1.421 -20.673 1.00 34.23 H new ATOM 0 HB3 CYS A 20 -8.674 0.445 -22.129 1.00 34.23 H new ATOM 303 N VAL A 21 -10.620 -0.139 -23.497 1.00 43.00 N ATOM 304 CA VAL A 21 -11.217 -1.362 -24.019 1.00 34.21 C ATOM 305 C VAL A 21 -10.159 -2.434 -24.254 1.00 31.11 C ATOM 306 O VAL A 21 -10.333 -3.590 -23.866 1.00 14.33 O ATOM 307 CB VAL A 21 -11.970 -1.101 -25.337 1.00 64.13 C ATOM 308 CG1 VAL A 21 -12.728 -2.345 -25.775 1.00 63.01 C ATOM 309 CG2 VAL A 21 -12.913 0.083 -25.187 1.00 21.23 C ATOM 0 H VAL A 21 -9.816 0.197 -24.027 1.00 43.00 H new ATOM 0 HA VAL A 21 -11.925 -1.714 -23.268 1.00 34.21 H new ATOM 0 HB VAL A 21 -11.240 -0.859 -26.110 1.00 64.13 H new ATOM 0 HG11 VAL A 21 -13.254 -2.141 -26.708 1.00 63.01 H new ATOM 0 HG12 VAL A 21 -12.026 -3.165 -25.926 1.00 63.01 H new ATOM 0 HG13 VAL A 21 -13.449 -2.622 -25.005 1.00 63.01 H new ATOM 0 HG21 VAL A 21 -13.436 0.253 -26.128 1.00 21.23 H new ATOM 0 HG22 VAL A 21 -13.638 -0.127 -24.401 1.00 21.23 H new ATOM 0 HG23 VAL A 21 -12.341 0.973 -24.925 1.00 21.23 H new ATOM 319 N HIS A 22 -9.060 -2.043 -24.892 1.00 33.31 N ATOM 320 CA HIS A 22 -7.972 -2.971 -25.178 1.00 43.11 C ATOM 321 C HIS A 22 -6.618 -2.286 -25.016 1.00 22.40 C ATOM 322 O HIS A 22 -6.528 -1.059 -25.012 1.00 20.52 O ATOM 323 CB HIS A 22 -8.108 -3.528 -26.595 1.00 61.53 C ATOM 324 CG HIS A 22 -9.467 -4.082 -26.893 1.00 55.21 C ATOM 325 ND1 HIS A 22 -9.999 -5.169 -26.232 1.00 12.43 N ATOM 326 CD2 HIS A 22 -10.406 -3.691 -27.787 1.00 10.03 C ATOM 327 CE1 HIS A 22 -11.205 -5.423 -26.707 1.00 32.52 C ATOM 328 NE2 HIS A 22 -11.476 -4.541 -27.651 1.00 51.22 N ATOM 0 H HIS A 22 -8.900 -1.091 -25.220 1.00 33.31 H new ATOM 0 HA HIS A 22 -8.032 -3.793 -24.465 1.00 43.11 H new ATOM 0 HB2 HIS A 22 -7.882 -2.737 -27.311 1.00 61.53 H new ATOM 0 HB3 HIS A 22 -7.365 -4.312 -26.741 1.00 61.53 H new ATOM 0 HD1 HIS A 22 -9.534 -5.695 -25.492 1.00 12.43 H new ATOM 0 HD2 HIS A 22 -10.328 -2.865 -28.478 1.00 10.03 H new ATOM 0 HE1 HIS A 22 -11.859 -6.218 -26.379 1.00 32.52 H new ATOM 336 N GLY A 23 -5.566 -3.089 -24.882 1.00 33.11 N ATOM 337 CA GLY A 23 -4.232 -2.543 -24.720 1.00 44.43 C ATOM 338 C GLY A 23 -3.656 -2.816 -23.345 1.00 1.20 C ATOM 339 O GLY A 23 -3.867 -3.889 -22.779 1.00 2.45 O ATOM 0 H GLY A 23 -5.615 -4.108 -24.883 1.00 33.11 H new ATOM 0 HA2 GLY A 23 -3.574 -2.969 -25.477 1.00 44.43 H new ATOM 0 HA3 GLY A 23 -4.260 -1.467 -24.892 1.00 44.43 H new ATOM 343 N ILE A 24 -2.926 -1.844 -22.807 1.00 63.54 N ATOM 344 CA ILE A 24 -2.318 -1.986 -21.490 1.00 65.34 C ATOM 345 C ILE A 24 -2.184 -0.634 -20.798 1.00 64.12 C ATOM 346 O ILE A 24 -2.613 0.392 -21.327 1.00 63.32 O ATOM 347 CB ILE A 24 -0.928 -2.644 -21.580 1.00 20.41 C ATOM 348 CG1 ILE A 24 -0.006 -1.820 -22.482 1.00 34.45 C ATOM 349 CG2 ILE A 24 -1.049 -4.070 -22.098 1.00 53.54 C ATOM 350 CD1 ILE A 24 1.408 -2.354 -22.549 1.00 55.41 C ATOM 0 H ILE A 24 -2.742 -0.950 -23.263 1.00 63.54 H new ATOM 0 HA ILE A 24 -2.978 -2.627 -20.905 1.00 65.34 H new ATOM 0 HB ILE A 24 -0.493 -2.677 -20.581 1.00 20.41 H new ATOM 0 HG12 ILE A 24 -0.424 -1.794 -23.488 1.00 34.45 H new ATOM 0 HG13 ILE A 24 0.019 -0.792 -22.120 1.00 34.45 H new ATOM 0 HG21 ILE A 24 -0.059 -4.521 -22.156 1.00 53.54 H new ATOM 0 HG22 ILE A 24 -1.674 -4.652 -21.420 1.00 53.54 H new ATOM 0 HG23 ILE A 24 -1.502 -4.060 -23.090 1.00 53.54 H new ATOM 0 HD11 ILE A 24 2.005 -1.721 -23.206 1.00 55.41 H new ATOM 0 HD12 ILE A 24 1.844 -2.354 -21.550 1.00 55.41 H new ATOM 0 HD13 ILE A 24 1.395 -3.372 -22.939 1.00 55.41 H new ATOM 362 N CYS A 25 -1.584 -0.639 -19.613 1.00 23.44 N ATOM 363 CA CYS A 25 -1.391 0.586 -18.847 1.00 41.21 C ATOM 364 C CYS A 25 -0.333 0.391 -17.765 1.00 63.00 C ATOM 365 O CYS A 25 -0.206 -0.692 -17.195 1.00 12.44 O ATOM 366 CB CYS A 25 -2.711 1.028 -18.211 1.00 45.24 C ATOM 367 SG CYS A 25 -3.258 -0.022 -16.828 1.00 30.53 S ATOM 0 H CYS A 25 -1.222 -1.479 -19.162 1.00 23.44 H new ATOM 0 HA CYS A 25 -1.047 1.362 -19.531 1.00 41.21 H new ATOM 0 HB2 CYS A 25 -2.605 2.053 -17.855 1.00 45.24 H new ATOM 0 HB3 CYS A 25 -3.487 1.035 -18.977 1.00 45.24 H new ATOM 372 N ASN A 26 0.425 1.448 -17.488 1.00 74.54 N ATOM 373 CA ASN A 26 1.472 1.393 -16.475 1.00 62.32 C ATOM 374 C ASN A 26 1.252 2.459 -15.406 1.00 73.04 C ATOM 375 O ASN A 26 2.198 2.911 -14.762 1.00 71.45 O ATOM 376 CB ASN A 26 2.846 1.579 -17.122 1.00 3.42 C ATOM 377 CG ASN A 26 3.115 3.023 -17.503 1.00 33.52 C ATOM 378 OD1 ASN A 26 2.500 3.557 -18.425 1.00 54.44 O ATOM 379 ND2 ASN A 26 4.038 3.660 -16.792 1.00 13.00 N ATOM 0 H ASN A 26 0.333 2.352 -17.951 1.00 74.54 H new ATOM 0 HA ASN A 26 1.431 0.413 -15.999 1.00 62.32 H new ATOM 0 HB2 ASN A 26 3.618 1.238 -16.433 1.00 3.42 H new ATOM 0 HB3 ASN A 26 2.914 0.953 -18.012 1.00 3.42 H new ATOM 0 HD21 ASN A 26 4.262 4.633 -17.002 1.00 13.00 H new ATOM 0 HD22 ASN A 26 4.523 3.177 -16.036 1.00 13.00 H new ATOM 386 N GLU A 27 -0.004 2.855 -15.224 1.00 50.50 N ATOM 387 CA GLU A 27 -0.348 3.869 -14.233 1.00 72.34 C ATOM 388 C GLU A 27 -1.812 3.750 -13.820 1.00 13.20 C ATOM 389 O GLU A 27 -2.634 3.155 -14.517 1.00 31.40 O ATOM 390 CB GLU A 27 -0.075 5.269 -14.787 1.00 61.30 C ATOM 391 CG GLU A 27 1.214 5.886 -14.271 1.00 41.24 C ATOM 392 CD GLU A 27 1.432 7.296 -14.786 1.00 24.21 C ATOM 393 OE1 GLU A 27 1.036 7.575 -15.937 1.00 32.50 O ATOM 394 OE2 GLU A 27 1.999 8.120 -14.038 1.00 64.34 O ATOM 0 H GLU A 27 -0.799 2.490 -15.749 1.00 50.50 H new ATOM 0 HA GLU A 27 0.275 3.707 -13.353 1.00 72.34 H new ATOM 0 HB2 GLU A 27 -0.034 5.219 -15.875 1.00 61.30 H new ATOM 0 HB3 GLU A 27 -0.909 5.922 -14.529 1.00 61.30 H new ATOM 0 HG2 GLU A 27 1.195 5.900 -13.181 1.00 41.24 H new ATOM 0 HG3 GLU A 27 2.056 5.261 -14.567 1.00 41.24 H new ATOM 401 N PRO A 28 -2.147 4.330 -12.658 1.00 13.21 N ATOM 402 CA PRO A 28 -3.513 4.304 -12.125 1.00 24.34 C ATOM 403 C PRO A 28 -4.471 5.163 -12.942 1.00 71.44 C ATOM 404 O PRO A 28 -4.289 6.375 -13.058 1.00 23.52 O ATOM 405 CB PRO A 28 -3.353 4.875 -10.714 1.00 13.44 C ATOM 406 CG PRO A 28 -2.132 5.726 -10.785 1.00 71.30 C ATOM 407 CD PRO A 28 -1.219 5.057 -11.775 1.00 53.04 C ATOM 0 HA PRO A 28 -3.941 3.302 -12.149 1.00 24.34 H new ATOM 0 HB2 PRO A 28 -4.226 5.459 -10.422 1.00 13.44 H new ATOM 0 HB3 PRO A 28 -3.239 4.081 -9.976 1.00 13.44 H new ATOM 0 HG2 PRO A 28 -2.380 6.738 -11.105 1.00 71.30 H new ATOM 0 HG3 PRO A 28 -1.656 5.808 -9.808 1.00 71.30 H new ATOM 0 HD2 PRO A 28 -0.624 5.784 -12.328 1.00 53.04 H new ATOM 0 HD3 PRO A 28 -0.519 4.381 -11.283 1.00 53.04 H new ATOM 415 N TRP A 29 -5.492 4.528 -13.507 1.00 64.41 N ATOM 416 CA TRP A 29 -6.479 5.235 -14.314 1.00 75.11 C ATOM 417 C TRP A 29 -5.834 5.845 -15.554 1.00 31.44 C ATOM 418 O TRP A 29 -5.983 7.037 -15.818 1.00 10.21 O ATOM 419 CB TRP A 29 -7.156 6.329 -13.486 1.00 71.51 C ATOM 420 CG TRP A 29 -7.601 5.860 -12.134 1.00 33.02 C ATOM 421 CD1 TRP A 29 -7.371 6.475 -10.936 1.00 52.35 C ATOM 422 CD2 TRP A 29 -8.351 4.676 -11.841 1.00 72.01 C ATOM 423 NE1 TRP A 29 -7.933 5.745 -9.917 1.00 41.10 N ATOM 424 CE2 TRP A 29 -8.541 4.637 -10.446 1.00 3.22 C ATOM 425 CE3 TRP A 29 -8.883 3.646 -12.622 1.00 3.13 C ATOM 426 CZ2 TRP A 29 -9.238 3.608 -9.818 1.00 3.41 C ATOM 427 CZ3 TRP A 29 -9.574 2.626 -11.997 1.00 21.50 C ATOM 428 CH2 TRP A 29 -9.747 2.613 -10.607 1.00 32.04 C ATOM 0 H TRP A 29 -5.658 3.525 -13.421 1.00 64.41 H new ATOM 0 HA TRP A 29 -7.231 4.515 -14.636 1.00 75.11 H new ATOM 0 HB2 TRP A 29 -6.465 7.163 -13.364 1.00 71.51 H new ATOM 0 HB3 TRP A 29 -8.019 6.708 -14.034 1.00 71.51 H new ATOM 0 HD1 TRP A 29 -6.827 7.399 -10.809 1.00 52.35 H new ATOM 0 HE1 TRP A 29 -7.903 5.988 -8.927 1.00 41.10 H new ATOM 0 HE3 TRP A 29 -8.756 3.648 -13.695 1.00 3.13 H new ATOM 0 HZ2 TRP A 29 -9.372 3.596 -8.746 1.00 3.41 H new ATOM 0 HZ3 TRP A 29 -9.988 1.824 -12.591 1.00 21.50 H new ATOM 0 HH2 TRP A 29 -10.293 1.801 -10.149 1.00 32.04 H new ATOM 439 N GLN A 30 -5.118 5.019 -16.310 1.00 23.25 N ATOM 440 CA GLN A 30 -4.450 5.479 -17.521 1.00 64.22 C ATOM 441 C GLN A 30 -4.844 4.621 -18.719 1.00 50.42 C ATOM 442 O GLN A 30 -5.664 3.711 -18.601 1.00 74.32 O ATOM 443 CB GLN A 30 -2.932 5.448 -17.335 1.00 3.22 C ATOM 444 CG GLN A 30 -2.303 6.829 -17.233 1.00 34.33 C ATOM 445 CD GLN A 30 -2.006 7.436 -18.589 1.00 41.33 C ATOM 446 OE1 GLN A 30 -2.917 7.728 -19.365 1.00 63.21 O ATOM 447 NE2 GLN A 30 -0.726 7.631 -18.883 1.00 43.22 N ATOM 0 H GLN A 30 -4.986 4.029 -16.105 1.00 23.25 H new ATOM 0 HA GLN A 30 -4.765 6.505 -17.712 1.00 64.22 H new ATOM 0 HB2 GLN A 30 -2.696 4.883 -16.433 1.00 3.22 H new ATOM 0 HB3 GLN A 30 -2.483 4.914 -18.172 1.00 3.22 H new ATOM 0 HG2 GLN A 30 -2.973 7.489 -16.682 1.00 34.33 H new ATOM 0 HG3 GLN A 30 -1.379 6.762 -16.659 1.00 34.33 H new ATOM 0 HE21 GLN A 30 -0.003 7.374 -18.210 1.00 43.22 H new ATOM 0 HE22 GLN A 30 -0.465 8.037 -19.781 1.00 43.22 H new ATOM 456 N CYS A 31 -4.255 4.919 -19.873 1.00 20.43 N ATOM 457 CA CYS A 31 -4.545 4.176 -21.093 1.00 42.25 C ATOM 458 C CYS A 31 -3.351 4.204 -22.043 1.00 62.13 C ATOM 459 O CYS A 31 -2.682 5.228 -22.188 1.00 41.10 O ATOM 460 CB CYS A 31 -5.777 4.758 -21.789 1.00 11.12 C ATOM 461 SG CYS A 31 -7.358 4.075 -21.194 1.00 40.52 S ATOM 0 H CYS A 31 -3.574 5.670 -19.988 1.00 20.43 H new ATOM 0 HA CYS A 31 -4.746 3.140 -20.819 1.00 42.25 H new ATOM 0 HB2 CYS A 31 -5.784 5.839 -21.648 1.00 11.12 H new ATOM 0 HB3 CYS A 31 -5.695 4.577 -22.861 1.00 11.12 H new ATOM 466 N LEU A 32 -3.089 3.073 -22.689 1.00 30.45 N ATOM 467 CA LEU A 32 -1.976 2.966 -23.625 1.00 41.05 C ATOM 468 C LEU A 32 -2.345 2.081 -24.812 1.00 15.32 C ATOM 469 O LEU A 32 -3.014 1.059 -24.654 1.00 11.55 O ATOM 470 CB LEU A 32 -0.741 2.403 -22.919 1.00 75.54 C ATOM 471 CG LEU A 32 -0.275 3.160 -21.676 1.00 12.22 C ATOM 472 CD1 LEU A 32 0.867 2.420 -20.997 1.00 41.41 C ATOM 473 CD2 LEU A 32 0.146 4.576 -22.041 1.00 1.13 C ATOM 0 H LEU A 32 -3.633 2.217 -22.581 1.00 30.45 H new ATOM 0 HA LEU A 32 -1.750 3.965 -23.997 1.00 41.05 H new ATOM 0 HB2 LEU A 32 -0.948 1.371 -22.635 1.00 75.54 H new ATOM 0 HB3 LEU A 32 0.081 2.378 -23.634 1.00 75.54 H new ATOM 0 HG LEU A 32 -1.109 3.219 -20.976 1.00 12.22 H new ATOM 0 HD11 LEU A 32 1.186 2.974 -20.114 1.00 41.41 H new ATOM 0 HD12 LEU A 32 0.531 1.426 -20.700 1.00 41.41 H new ATOM 0 HD13 LEU A 32 1.704 2.329 -21.689 1.00 41.41 H new ATOM 0 HD21 LEU A 32 0.475 5.100 -21.144 1.00 1.13 H new ATOM 0 HD22 LEU A 32 0.964 4.538 -22.760 1.00 1.13 H new ATOM 0 HD23 LEU A 32 -0.699 5.105 -22.481 1.00 1.13 H new ATOM 485 N CYS A 33 -1.904 2.479 -26.000 1.00 52.53 N ATOM 486 CA CYS A 33 -2.186 1.723 -27.214 1.00 73.10 C ATOM 487 C CYS A 33 -1.503 2.357 -28.422 1.00 4.42 C ATOM 488 O CYS A 33 -0.959 3.457 -28.332 1.00 43.40 O ATOM 489 CB CYS A 33 -3.696 1.644 -27.452 1.00 24.03 C ATOM 490 SG CYS A 33 -4.386 -0.034 -27.294 1.00 74.32 S ATOM 0 H CYS A 33 -1.349 3.322 -26.148 1.00 52.53 H new ATOM 0 HA CYS A 33 -1.792 0.715 -27.083 1.00 73.10 H new ATOM 0 HB2 CYS A 33 -4.200 2.301 -26.743 1.00 24.03 H new ATOM 0 HB3 CYS A 33 -3.916 2.024 -28.450 1.00 24.03 H new ATOM 495 N GLU A 34 -1.536 1.655 -29.550 1.00 44.21 N ATOM 496 CA GLU A 34 -0.919 2.150 -30.775 1.00 64.02 C ATOM 497 C GLU A 34 -1.723 3.308 -31.360 1.00 65.31 C ATOM 498 O GLU A 34 -2.914 3.453 -31.086 1.00 12.14 O ATOM 499 CB GLU A 34 -0.802 1.024 -31.805 1.00 13.02 C ATOM 500 CG GLU A 34 0.626 0.742 -32.239 1.00 60.33 C ATOM 501 CD GLU A 34 0.719 0.305 -33.688 1.00 64.33 C ATOM 502 OE1 GLU A 34 0.220 -0.793 -34.011 1.00 33.10 O ATOM 503 OE2 GLU A 34 1.293 1.062 -34.500 1.00 35.32 O ATOM 0 H GLU A 34 -1.983 0.743 -29.641 1.00 44.21 H new ATOM 0 HA GLU A 34 0.079 2.512 -30.528 1.00 64.02 H new ATOM 0 HB2 GLU A 34 -1.232 0.114 -31.386 1.00 13.02 H new ATOM 0 HB3 GLU A 34 -1.395 1.282 -32.682 1.00 13.02 H new ATOM 0 HG2 GLU A 34 1.230 1.638 -32.094 1.00 60.33 H new ATOM 0 HG3 GLU A 34 1.049 -0.034 -31.601 1.00 60.33 H new ATOM 510 N THR A 35 -1.062 4.131 -32.168 1.00 65.12 N ATOM 511 CA THR A 35 -1.712 5.277 -32.791 1.00 33.32 C ATOM 512 C THR A 35 -2.699 4.832 -33.865 1.00 4.32 C ATOM 513 O THR A 35 -3.716 5.485 -34.095 1.00 23.22 O ATOM 514 CB THR A 35 -0.683 6.234 -33.420 1.00 3.21 C ATOM 515 OG1 THR A 35 0.395 6.465 -32.505 1.00 72.54 O ATOM 516 CG2 THR A 35 -1.332 7.559 -33.791 1.00 2.02 C ATOM 0 H THR A 35 -0.076 4.025 -32.406 1.00 65.12 H new ATOM 0 HA THR A 35 -2.250 5.803 -32.002 1.00 33.32 H new ATOM 0 HB THR A 35 -0.296 5.770 -34.327 1.00 3.21 H new ATOM 0 HG1 THR A 35 1.046 7.073 -32.913 1.00 72.54 H new ATOM 0 HG21 THR A 35 -0.585 8.219 -34.233 1.00 2.02 H new ATOM 0 HG22 THR A 35 -2.133 7.383 -34.510 1.00 2.02 H new ATOM 0 HG23 THR A 35 -1.744 8.026 -32.896 1.00 2.02 H new ATOM 524 N ASN A 36 -2.391 3.717 -34.519 1.00 41.23 N ATOM 525 CA ASN A 36 -3.251 3.185 -35.570 1.00 14.42 C ATOM 526 C ASN A 36 -4.652 2.902 -35.034 1.00 64.44 C ATOM 527 O ASN A 36 -5.632 2.950 -35.777 1.00 34.32 O ATOM 528 CB ASN A 36 -2.648 1.907 -36.154 1.00 23.52 C ATOM 529 CG ASN A 36 -2.541 1.956 -37.666 1.00 22.43 C ATOM 530 OD1 ASN A 36 -3.078 1.097 -38.365 1.00 55.24 O ATOM 531 ND2 ASN A 36 -1.844 2.964 -38.177 1.00 24.31 N ATOM 0 H ASN A 36 -1.553 3.164 -34.340 1.00 41.23 H new ATOM 0 HA ASN A 36 -3.327 3.935 -36.358 1.00 14.42 H new ATOM 0 HB2 ASN A 36 -1.658 1.748 -35.727 1.00 23.52 H new ATOM 0 HB3 ASN A 36 -3.261 1.054 -35.863 1.00 23.52 H new ATOM 0 HD21 ASN A 36 -1.737 3.049 -39.188 1.00 24.31 H new ATOM 0 HD22 ASN A 36 -1.416 3.653 -37.559 1.00 24.31 H new ATOM 538 N TRP A 37 -4.736 2.607 -33.742 1.00 71.23 N ATOM 539 CA TRP A 37 -6.016 2.316 -33.107 1.00 74.11 C ATOM 540 C TRP A 37 -6.924 3.541 -33.126 1.00 73.31 C ATOM 541 O TRP A 37 -6.553 4.592 -33.645 1.00 41.33 O ATOM 542 CB TRP A 37 -5.800 1.848 -31.667 1.00 0.41 C ATOM 543 CG TRP A 37 -5.461 0.392 -31.560 1.00 0.43 C ATOM 544 CD1 TRP A 37 -4.224 -0.173 -31.687 1.00 52.33 C ATOM 545 CD2 TRP A 37 -6.371 -0.683 -31.305 1.00 12.13 C ATOM 546 NE1 TRP A 37 -4.311 -1.535 -31.527 1.00 41.31 N ATOM 547 CE2 TRP A 37 -5.617 -1.873 -31.290 1.00 51.44 C ATOM 548 CE3 TRP A 37 -7.749 -0.757 -31.085 1.00 53.51 C ATOM 549 CZ2 TRP A 37 -6.197 -3.118 -31.067 1.00 21.55 C ATOM 550 CZ3 TRP A 37 -8.323 -1.994 -30.863 1.00 53.23 C ATOM 551 CH2 TRP A 37 -7.548 -3.161 -30.855 1.00 31.15 C ATOM 0 H TRP A 37 -3.934 2.563 -33.114 1.00 71.23 H new ATOM 0 HA TRP A 37 -6.500 1.519 -33.671 1.00 74.11 H new ATOM 0 HB2 TRP A 37 -4.998 2.434 -31.218 1.00 0.41 H new ATOM 0 HB3 TRP A 37 -6.702 2.047 -31.089 1.00 0.41 H new ATOM 0 HD1 TRP A 37 -3.312 0.371 -31.884 1.00 52.33 H new ATOM 0 HE1 TRP A 37 -3.529 -2.189 -31.577 1.00 41.31 H new ATOM 0 HE3 TRP A 37 -8.355 0.137 -31.088 1.00 53.51 H new ATOM 0 HZ2 TRP A 37 -5.602 -4.019 -31.061 1.00 21.55 H new ATOM 0 HZ3 TRP A 37 -9.387 -2.062 -30.693 1.00 53.23 H new ATOM 0 HH2 TRP A 37 -8.026 -4.113 -30.678 1.00 31.15 H new ATOM 562 N GLY A 38 -8.117 3.397 -32.556 1.00 1.21 N ATOM 563 CA GLY A 38 -9.059 4.501 -32.519 1.00 22.44 C ATOM 564 C GLY A 38 -8.598 5.626 -31.613 1.00 73.32 C ATOM 565 O GLY A 38 -7.462 6.087 -31.713 1.00 72.12 O ATOM 0 H GLY A 38 -8.448 2.536 -32.120 1.00 1.21 H new ATOM 0 HA2 GLY A 38 -9.202 4.887 -33.528 1.00 22.44 H new ATOM 0 HA3 GLY A 38 -10.028 4.137 -32.177 1.00 22.44 H new ATOM 569 N GLY A 39 -9.484 6.070 -30.727 1.00 0.43 N ATOM 570 CA GLY A 39 -9.144 7.146 -29.814 1.00 40.30 C ATOM 571 C GLY A 39 -8.202 6.698 -28.714 1.00 61.15 C ATOM 572 O GLY A 39 -7.444 5.745 -28.890 1.00 25.45 O ATOM 0 H GLY A 39 -10.431 5.704 -30.625 1.00 0.43 H new ATOM 0 HA2 GLY A 39 -8.683 7.961 -30.373 1.00 40.30 H new ATOM 0 HA3 GLY A 39 -10.056 7.542 -29.368 1.00 40.30 H new ATOM 576 N GLN A 40 -8.249 7.388 -27.579 1.00 63.33 N ATOM 577 CA GLN A 40 -7.390 7.056 -26.448 1.00 74.33 C ATOM 578 C GLN A 40 -7.834 5.752 -25.793 1.00 2.03 C ATOM 579 O GLN A 40 -7.006 4.945 -25.369 1.00 25.04 O ATOM 580 CB GLN A 40 -7.405 8.188 -25.420 1.00 51.22 C ATOM 581 CG GLN A 40 -6.072 8.907 -25.288 1.00 53.32 C ATOM 582 CD GLN A 40 -5.540 9.399 -26.620 1.00 11.23 C ATOM 583 OE1 GLN A 40 -6.142 10.260 -27.262 1.00 40.21 O ATOM 584 NE2 GLN A 40 -4.405 8.854 -27.042 1.00 34.21 N ATOM 0 H GLN A 40 -8.872 8.179 -27.418 1.00 63.33 H new ATOM 0 HA GLN A 40 -6.374 6.927 -26.821 1.00 74.33 H new ATOM 0 HB2 GLN A 40 -8.172 8.911 -25.699 1.00 51.22 H new ATOM 0 HB3 GLN A 40 -7.687 7.782 -24.449 1.00 51.22 H new ATOM 0 HG2 GLN A 40 -6.186 9.754 -24.611 1.00 53.32 H new ATOM 0 HG3 GLN A 40 -5.343 8.234 -24.836 1.00 53.32 H new ATOM 0 HE21 GLN A 40 -3.940 8.143 -26.477 1.00 34.21 H new ATOM 0 HE22 GLN A 40 -3.999 9.146 -27.931 1.00 34.21 H new ATOM 593 N LEU A 41 -9.145 5.552 -25.712 1.00 44.22 N ATOM 594 CA LEU A 41 -9.699 4.346 -25.107 1.00 61.25 C ATOM 595 C LEU A 41 -9.177 3.096 -25.809 1.00 75.02 C ATOM 596 O LEU A 41 -9.146 2.011 -25.227 1.00 1.41 O ATOM 597 CB LEU A 41 -11.227 4.378 -25.167 1.00 31.13 C ATOM 598 CG LEU A 41 -11.887 5.698 -24.765 1.00 61.51 C ATOM 599 CD1 LEU A 41 -13.401 5.554 -24.747 1.00 62.41 C ATOM 600 CD2 LEU A 41 -11.377 6.157 -23.407 1.00 42.21 C ATOM 0 H LEU A 41 -9.844 6.210 -26.058 1.00 44.22 H new ATOM 0 HA LEU A 41 -9.383 4.314 -24.064 1.00 61.25 H new ATOM 0 HB2 LEU A 41 -11.536 4.135 -26.184 1.00 31.13 H new ATOM 0 HB3 LEU A 41 -11.613 3.590 -24.520 1.00 31.13 H new ATOM 0 HG LEU A 41 -11.623 6.454 -25.504 1.00 61.51 H new ATOM 0 HD11 LEU A 41 -13.853 6.503 -24.459 1.00 62.41 H new ATOM 0 HD12 LEU A 41 -13.751 5.272 -25.740 1.00 62.41 H new ATOM 0 HD13 LEU A 41 -13.685 4.784 -24.029 1.00 62.41 H new ATOM 0 HD21 LEU A 41 -11.857 7.098 -23.137 1.00 42.21 H new ATOM 0 HD22 LEU A 41 -11.610 5.402 -22.656 1.00 42.21 H new ATOM 0 HD23 LEU A 41 -10.298 6.301 -23.453 1.00 42.21 H new ATOM 612 N CYS A 42 -8.767 3.255 -27.063 1.00 11.40 N ATOM 613 CA CYS A 42 -8.245 2.141 -27.845 1.00 1.22 C ATOM 614 C CYS A 42 -9.277 1.022 -27.953 1.00 65.02 C ATOM 615 O CYS A 42 -9.383 0.173 -27.067 1.00 45.45 O ATOM 616 CB CYS A 42 -6.959 1.605 -27.212 1.00 13.12 C ATOM 617 SG CYS A 42 -6.322 0.088 -27.994 1.00 2.31 S ATOM 0 H CYS A 42 -8.786 4.146 -27.560 1.00 11.40 H new ATOM 0 HA CYS A 42 -8.024 2.505 -28.848 1.00 1.22 H new ATOM 0 HB2 CYS A 42 -6.192 2.377 -27.264 1.00 13.12 H new ATOM 0 HB3 CYS A 42 -7.142 1.407 -26.156 1.00 13.12 H new ATOM 622 N ASP A 43 -10.034 1.027 -29.044 1.00 51.24 N ATOM 623 CA ASP A 43 -11.057 0.012 -29.270 1.00 44.21 C ATOM 624 C ASP A 43 -11.204 -0.289 -30.758 1.00 52.13 C ATOM 625 O ASP A 43 -10.797 0.505 -31.607 1.00 21.31 O ATOM 626 CB ASP A 43 -12.397 0.471 -28.695 1.00 12.44 C ATOM 627 CG ASP A 43 -12.918 1.725 -29.370 1.00 32.23 C ATOM 628 OD1 ASP A 43 -13.239 1.660 -30.575 1.00 30.44 O ATOM 629 OD2 ASP A 43 -13.004 2.771 -28.693 1.00 53.44 O ATOM 0 H ASP A 43 -9.959 1.723 -29.786 1.00 51.24 H new ATOM 0 HA ASP A 43 -10.747 -0.901 -28.762 1.00 44.21 H new ATOM 0 HB2 ASP A 43 -13.129 -0.329 -28.806 1.00 12.44 H new ATOM 0 HB3 ASP A 43 -12.286 0.656 -27.627 1.00 12.44 H new ATOM 634 N LYS A 44 -11.788 -1.441 -31.068 1.00 74.25 N ATOM 635 CA LYS A 44 -11.991 -1.849 -32.454 1.00 4.42 C ATOM 636 C LYS A 44 -13.316 -1.317 -32.989 1.00 74.42 C ATOM 637 O LYS A 44 -13.354 -0.633 -34.012 1.00 15.10 O ATOM 638 CB LYS A 44 -11.957 -3.374 -32.568 1.00 63.34 C ATOM 639 CG LYS A 44 -13.173 -4.057 -31.968 1.00 15.45 C ATOM 640 CD LYS A 44 -12.781 -5.268 -31.138 1.00 41.15 C ATOM 641 CE LYS A 44 -13.612 -6.488 -31.506 1.00 10.34 C ATOM 642 NZ LYS A 44 -12.914 -7.758 -31.163 1.00 51.14 N ATOM 0 H LYS A 44 -12.130 -2.110 -30.378 1.00 74.25 H new ATOM 0 HA LYS A 44 -11.183 -1.428 -33.053 1.00 4.42 H new ATOM 0 HB2 LYS A 44 -11.878 -3.649 -33.620 1.00 63.34 H new ATOM 0 HB3 LYS A 44 -11.060 -3.747 -32.073 1.00 63.34 H new ATOM 0 HG2 LYS A 44 -13.718 -3.349 -31.344 1.00 15.45 H new ATOM 0 HG3 LYS A 44 -13.849 -4.365 -32.766 1.00 15.45 H new ATOM 0 HD2 LYS A 44 -11.724 -5.487 -31.289 1.00 41.15 H new ATOM 0 HD3 LYS A 44 -12.912 -5.043 -30.080 1.00 41.15 H new ATOM 0 HE2 LYS A 44 -14.568 -6.447 -30.985 1.00 10.34 H new ATOM 0 HE3 LYS A 44 -13.830 -6.470 -32.574 1.00 10.34 H new ATOM 0 HZ1 LYS A 44 -13.512 -8.566 -31.429 1.00 51.14 H new ATOM 0 HZ2 LYS A 44 -12.013 -7.809 -31.680 1.00 51.14 H new ATOM 0 HZ3 LYS A 44 -12.728 -7.787 -30.140 1.00 51.14 H new TER 656 LYS A 44