USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 471 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 52 TYR OH : rot 150:sc= -0.568 USER MOD Set 1.2: A 54 LYS NZ :NH3+ 165:sc= -2.12 (180deg=-1.87!) USER MOD Set 2.1: A 48 THR OG1 : rot -47:sc= 1.26 USER MOD Set 2.2: A 50 ASN : amide:sc= -15.7! C(o=-14!,f=-5.4!) USER MOD Single : A 1 MET CE :methyl 140:sc= -3.52! (180deg=-5.52!) USER MOD Single : A 1 MET N :NH3+ -128:sc= 0.0493 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -2.95! C(o=-3!,f=-1.8!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= -1.12 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -4.83! C(o=-4.8!,f=-20!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.222 K(o=-0.22,f=-2.5!) USER MOD Single : A 41 LYS NZ :NH3+ -145:sc= 0.905 (180deg=-0.749!) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 ASN : amide:sc= -13! C(o=-13!,f=-13!) USER MOD Single : A 57 THR OG1 : rot 68:sc= 0.325 USER MOD Single : A 58 THR OG1 : rot 180:sc= -3.41! USER MOD Single : A 59 ASN : amide:sc= -8.14! K(o=-8.1!,f=-1.5) USER MOD Single : A 62 ASN : amide:sc= -18.5! C(o=-19!,f=-18!) USER MOD Single : A 63 THR OG1 : rot 180:sc= 0.0188 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -9.236 14.979 -9.557 1.00 0.00 N ATOM 2 CA MET A 1 -9.156 13.600 -10.106 1.00 0.00 C ATOM 3 C MET A 1 -10.178 12.682 -9.443 1.00 0.00 C ATOM 4 O MET A 1 -10.758 13.024 -8.412 1.00 0.00 O ATOM 5 CB MET A 1 -7.740 13.067 -9.880 1.00 0.00 C ATOM 6 CG MET A 1 -7.319 12.009 -10.887 1.00 0.00 C ATOM 7 SD MET A 1 -5.881 11.067 -10.344 1.00 0.00 S ATOM 8 CE MET A 1 -6.633 9.945 -9.167 1.00 0.00 C ATOM 0 H1 MET A 1 -9.327 15.659 -10.339 1.00 0.00 H new ATOM 0 H2 MET A 1 -10.064 15.057 -8.933 1.00 0.00 H new ATOM 0 H3 MET A 1 -8.373 15.188 -9.015 1.00 0.00 H new ATOM 0 HA MET A 1 -9.382 13.625 -11.172 1.00 0.00 H new ATOM 0 HB2 MET A 1 -7.037 13.899 -9.924 1.00 0.00 H new ATOM 0 HB3 MET A 1 -7.675 12.647 -8.876 1.00 0.00 H new ATOM 0 HG2 MET A 1 -8.151 11.327 -11.061 1.00 0.00 H new ATOM 0 HG3 MET A 1 -7.096 12.488 -11.840 1.00 0.00 H new ATOM 0 HE1 MET A 1 -6.186 8.956 -9.270 1.00 0.00 H new ATOM 0 HE2 MET A 1 -6.467 10.314 -8.155 1.00 0.00 H new ATOM 0 HE3 MET A 1 -7.704 9.881 -9.359 1.00 0.00 H new ATOM 20 N GLU A 2 -10.392 11.515 -10.041 1.00 0.00 N ATOM 21 CA GLU A 2 -11.344 10.547 -9.510 1.00 0.00 C ATOM 22 C GLU A 2 -10.769 9.136 -9.561 1.00 0.00 C ATOM 23 O GLU A 2 -9.918 8.831 -10.395 1.00 0.00 O ATOM 24 CB GLU A 2 -12.655 10.604 -10.297 1.00 0.00 C ATOM 25 CG GLU A 2 -13.886 10.757 -9.420 1.00 0.00 C ATOM 26 CD GLU A 2 -15.032 9.869 -9.863 1.00 0.00 C ATOM 27 OE1 GLU A 2 -15.033 8.674 -9.496 1.00 0.00 O ATOM 28 OE2 GLU A 2 -15.928 10.367 -10.577 1.00 0.00 O ATOM 0 H GLU A 2 -9.919 11.217 -10.894 1.00 0.00 H new ATOM 0 HA GLU A 2 -11.542 10.803 -8.469 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -12.612 11.438 -10.997 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -12.753 9.695 -10.890 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -13.625 10.519 -8.389 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -14.211 11.797 -9.435 1.00 0.00 H new ATOM 35 N CYS A 3 -11.240 8.277 -8.662 1.00 0.00 N ATOM 36 CA CYS A 3 -10.773 6.897 -8.604 1.00 0.00 C ATOM 37 C CYS A 3 -11.948 5.928 -8.535 1.00 0.00 C ATOM 38 O CYS A 3 -13.106 6.342 -8.499 1.00 0.00 O ATOM 39 CB CYS A 3 -9.861 6.694 -7.392 1.00 0.00 C ATOM 40 SG CYS A 3 -8.130 7.185 -7.672 1.00 0.00 S ATOM 0 H CYS A 3 -11.945 8.513 -7.964 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.208 6.694 -9.514 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.258 7.265 -6.553 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.887 5.643 -7.103 1.00 0.00 H new ATOM 45 N TYR A 4 -11.639 4.636 -8.516 1.00 0.00 N ATOM 46 CA TYR A 4 -12.668 3.604 -8.448 1.00 0.00 C ATOM 47 C TYR A 4 -12.372 2.618 -7.324 1.00 0.00 C ATOM 48 O TYR A 4 -11.461 1.797 -7.428 1.00 0.00 O ATOM 49 CB TYR A 4 -12.765 2.864 -9.783 1.00 0.00 C ATOM 50 CG TYR A 4 -14.134 2.945 -10.420 1.00 0.00 C ATOM 51 CD1 TYR A 4 -14.537 4.087 -11.099 1.00 0.00 C ATOM 52 CD2 TYR A 4 -15.021 1.879 -10.343 1.00 0.00 C ATOM 53 CE1 TYR A 4 -15.787 4.167 -11.682 1.00 0.00 C ATOM 54 CE2 TYR A 4 -16.273 1.951 -10.924 1.00 0.00 C ATOM 55 CZ TYR A 4 -16.651 3.096 -11.592 1.00 0.00 C ATOM 56 OH TYR A 4 -17.897 3.171 -12.170 1.00 0.00 O ATOM 0 H TYR A 4 -10.684 4.278 -8.547 1.00 0.00 H new ATOM 0 HA TYR A 4 -13.623 4.087 -8.240 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -12.028 3.276 -10.472 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -12.506 1.816 -9.628 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -13.862 4.927 -11.173 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -14.728 0.980 -9.821 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -16.086 5.063 -12.205 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -16.952 1.114 -10.855 1.00 0.00 H new ATOM 0 HH TYR A 4 -18.380 2.332 -12.016 1.00 0.00 H new ATOM 66 N ARG A 5 -13.145 2.707 -6.247 1.00 0.00 N ATOM 67 CA ARG A 5 -12.965 1.826 -5.100 1.00 0.00 C ATOM 68 C ARG A 5 -13.906 0.628 -5.178 1.00 0.00 C ATOM 69 O ARG A 5 -14.754 0.546 -6.066 1.00 0.00 O ATOM 70 CB ARG A 5 -13.205 2.594 -3.800 1.00 0.00 C ATOM 71 CG ARG A 5 -13.458 4.078 -4.010 1.00 0.00 C ATOM 72 CD ARG A 5 -14.490 4.611 -3.030 1.00 0.00 C ATOM 73 NE ARG A 5 -15.259 5.718 -3.592 1.00 0.00 N ATOM 74 CZ ARG A 5 -16.379 6.186 -3.051 1.00 0.00 C ATOM 75 NH1 ARG A 5 -16.857 5.645 -1.938 1.00 0.00 N ATOM 76 NH2 ARG A 5 -17.022 7.196 -3.621 1.00 0.00 N ATOM 0 H ARG A 5 -13.903 3.382 -6.145 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.939 1.458 -5.114 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.059 2.158 -3.282 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.340 2.470 -3.149 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.524 4.628 -3.892 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.801 4.249 -5.030 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -15.168 3.807 -2.745 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -13.989 4.943 -2.121 1.00 0.00 H new ATOM 0 HE ARG A 5 -14.917 6.156 -4.447 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -16.365 4.869 -1.496 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -17.717 6.005 -1.524 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -16.657 7.615 -4.476 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -17.881 7.554 -3.204 1.00 0.00 H new ATOM 90 N CYS A 6 -13.749 -0.301 -4.239 1.00 0.00 N ATOM 91 CA CYS A 6 -14.584 -1.496 -4.199 1.00 0.00 C ATOM 92 C CYS A 6 -15.459 -1.506 -2.950 1.00 0.00 C ATOM 93 O CYS A 6 -15.120 -0.894 -1.937 1.00 0.00 O ATOM 94 CB CYS A 6 -13.713 -2.753 -4.236 1.00 0.00 C ATOM 95 SG CYS A 6 -14.560 -4.226 -4.891 1.00 0.00 S ATOM 0 H CYS A 6 -13.052 -0.249 -3.497 1.00 0.00 H new ATOM 0 HA CYS A 6 -15.233 -1.486 -5.075 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -12.831 -2.553 -4.845 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -13.361 -2.968 -3.227 1.00 0.00 H new ATOM 100 N GLY A 7 -16.588 -2.204 -3.030 1.00 0.00 N ATOM 101 CA GLY A 7 -17.494 -2.279 -1.899 1.00 0.00 C ATOM 102 C GLY A 7 -17.840 -3.708 -1.528 1.00 0.00 C ATOM 103 O GLY A 7 -17.246 -4.652 -2.049 1.00 0.00 O ATOM 0 H GLY A 7 -16.891 -2.718 -3.857 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -17.041 -1.783 -1.041 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -18.409 -1.736 -2.134 1.00 0.00 H new ATOM 107 N VAL A 8 -18.803 -3.868 -0.628 1.00 0.00 N ATOM 108 CA VAL A 8 -19.228 -5.192 -0.189 1.00 0.00 C ATOM 109 C VAL A 8 -20.393 -5.703 -1.028 1.00 0.00 C ATOM 110 O VAL A 8 -20.934 -6.778 -0.769 1.00 0.00 O ATOM 111 CB VAL A 8 -19.642 -5.186 1.294 1.00 0.00 C ATOM 112 CG1 VAL A 8 -21.121 -4.857 1.435 1.00 0.00 C ATOM 113 CG2 VAL A 8 -19.321 -6.523 1.945 1.00 0.00 C ATOM 0 H VAL A 8 -19.305 -3.097 -0.188 1.00 0.00 H new ATOM 0 HA VAL A 8 -18.373 -5.856 -0.317 1.00 0.00 H new ATOM 0 HB VAL A 8 -19.071 -4.413 1.808 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -21.395 -4.857 2.490 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -21.317 -3.873 1.010 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -21.712 -5.605 0.906 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -19.621 -6.499 2.993 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -19.862 -7.317 1.431 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -18.250 -6.712 1.879 1.00 0.00 H new ATOM 123 N SER A 9 -20.776 -4.923 -2.035 1.00 0.00 N ATOM 124 CA SER A 9 -21.879 -5.298 -2.913 1.00 0.00 C ATOM 125 C SER A 9 -21.645 -4.780 -4.328 1.00 0.00 C ATOM 126 O SER A 9 -22.226 -5.284 -5.289 1.00 0.00 O ATOM 127 CB SER A 9 -23.200 -4.751 -2.369 1.00 0.00 C ATOM 128 OG SER A 9 -24.301 -5.498 -2.857 1.00 0.00 O ATOM 0 H SER A 9 -20.340 -4.030 -2.263 1.00 0.00 H new ATOM 0 HA SER A 9 -21.931 -6.386 -2.947 1.00 0.00 H new ATOM 0 HB2 SER A 9 -23.189 -4.783 -1.280 1.00 0.00 H new ATOM 0 HB3 SER A 9 -23.310 -3.705 -2.656 1.00 0.00 H new ATOM 0 HG SER A 9 -25.133 -5.129 -2.494 1.00 0.00 H new ATOM 134 N GLY A 10 -20.790 -3.769 -4.449 1.00 0.00 N ATOM 135 CA GLY A 10 -20.493 -3.201 -5.750 1.00 0.00 C ATOM 136 C GLY A 10 -19.058 -2.729 -5.864 1.00 0.00 C ATOM 137 O GLY A 10 -18.593 -1.931 -5.051 1.00 0.00 O ATOM 0 H GLY A 10 -20.298 -3.334 -3.669 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -20.689 -3.946 -6.521 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -21.164 -2.363 -5.938 1.00 0.00 H new ATOM 141 N CYS A 11 -18.354 -3.223 -6.878 1.00 0.00 N ATOM 142 CA CYS A 11 -16.963 -2.848 -7.096 1.00 0.00 C ATOM 143 C CYS A 11 -16.853 -1.787 -8.186 1.00 0.00 C ATOM 144 O CYS A 11 -15.908 -1.788 -8.975 1.00 0.00 O ATOM 145 CB CYS A 11 -16.135 -4.077 -7.479 1.00 0.00 C ATOM 146 SG CYS A 11 -14.408 -4.018 -6.905 1.00 0.00 S ATOM 0 H CYS A 11 -18.725 -3.884 -7.561 1.00 0.00 H new ATOM 0 HA CYS A 11 -16.574 -2.432 -6.167 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -16.613 -4.966 -7.068 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -16.143 -4.183 -8.564 1.00 0.00 H new ATOM 151 N HIS A 12 -17.826 -0.883 -8.221 1.00 0.00 N ATOM 152 CA HIS A 12 -17.839 0.185 -9.212 1.00 0.00 C ATOM 153 C HIS A 12 -18.228 1.513 -8.574 1.00 0.00 C ATOM 154 O HIS A 12 -19.139 2.196 -9.044 1.00 0.00 O ATOM 155 CB HIS A 12 -18.805 -0.154 -10.347 1.00 0.00 C ATOM 156 CG HIS A 12 -18.121 -0.635 -11.590 1.00 0.00 C ATOM 157 ND1 HIS A 12 -18.777 -0.811 -12.791 1.00 0.00 N ATOM 158 CD2 HIS A 12 -16.831 -0.977 -11.814 1.00 0.00 C ATOM 159 CE1 HIS A 12 -17.919 -1.240 -13.699 1.00 0.00 C ATOM 160 NE2 HIS A 12 -16.732 -1.349 -13.133 1.00 0.00 N ATOM 0 H HIS A 12 -18.615 -0.869 -7.575 1.00 0.00 H new ATOM 0 HA HIS A 12 -16.833 0.280 -9.620 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -19.501 -0.920 -10.005 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -19.397 0.730 -10.586 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -16.029 -0.961 -11.091 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -18.150 -1.464 -14.730 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -15.879 -1.659 -13.599 1.00 0.00 H new ATOM 169 N LEU A 13 -17.532 1.875 -7.502 1.00 0.00 N ATOM 170 CA LEU A 13 -17.800 3.115 -6.797 1.00 0.00 C ATOM 171 C LEU A 13 -16.808 4.196 -7.214 1.00 0.00 C ATOM 172 O LEU A 13 -15.595 3.995 -7.147 1.00 0.00 O ATOM 173 CB LEU A 13 -17.714 2.880 -5.292 1.00 0.00 C ATOM 174 CG LEU A 13 -18.582 1.738 -4.763 1.00 0.00 C ATOM 175 CD1 LEU A 13 -17.753 0.474 -4.593 1.00 0.00 C ATOM 176 CD2 LEU A 13 -19.236 2.132 -3.446 1.00 0.00 C ATOM 0 H LEU A 13 -16.774 1.321 -7.103 1.00 0.00 H new ATOM 0 HA LEU A 13 -18.804 3.453 -7.053 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -16.675 2.677 -5.030 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -17.998 3.799 -4.780 1.00 0.00 H new ATOM 0 HG LEU A 13 -19.369 1.537 -5.490 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -18.387 -0.329 -4.216 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -17.333 0.182 -5.555 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -16.945 0.661 -3.886 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -19.850 1.308 -3.084 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -18.465 2.360 -2.711 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -19.862 3.011 -3.599 1.00 0.00 H new ATOM 188 N LYS A 14 -17.328 5.334 -7.658 1.00 0.00 N ATOM 189 CA LYS A 14 -16.497 6.435 -8.099 1.00 0.00 C ATOM 190 C LYS A 14 -16.349 7.488 -7.006 1.00 0.00 C ATOM 191 O LYS A 14 -17.324 8.127 -6.608 1.00 0.00 O ATOM 192 CB LYS A 14 -17.117 7.061 -9.342 1.00 0.00 C ATOM 193 CG LYS A 14 -18.632 6.954 -9.386 1.00 0.00 C ATOM 194 CD LYS A 14 -19.269 8.257 -9.842 1.00 0.00 C ATOM 195 CE LYS A 14 -19.647 8.206 -11.314 1.00 0.00 C ATOM 196 NZ LYS A 14 -21.055 7.761 -11.510 1.00 0.00 N ATOM 0 H LYS A 14 -18.330 5.514 -7.720 1.00 0.00 H new ATOM 0 HA LYS A 14 -15.503 6.051 -8.330 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -16.834 8.113 -9.389 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -16.701 6.579 -10.227 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -18.922 6.150 -10.062 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -19.008 6.690 -8.398 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -20.158 8.458 -9.244 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -18.577 9.081 -9.671 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -19.513 9.192 -11.758 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -18.975 7.526 -11.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -21.274 7.739 -12.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -21.177 6.809 -11.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -21.698 8.423 -11.031 1.00 0.00 H new ATOM 210 N ILE A 15 -15.122 7.670 -6.531 1.00 0.00 N ATOM 211 CA ILE A 15 -14.842 8.651 -5.490 1.00 0.00 C ATOM 212 C ILE A 15 -14.047 9.825 -6.054 1.00 0.00 C ATOM 213 O ILE A 15 -13.257 9.661 -6.984 1.00 0.00 O ATOM 214 CB ILE A 15 -14.058 8.026 -4.322 1.00 0.00 C ATOM 215 CG1 ILE A 15 -13.266 9.101 -3.576 1.00 0.00 C ATOM 216 CG2 ILE A 15 -13.130 6.932 -4.830 1.00 0.00 C ATOM 217 CD1 ILE A 15 -13.167 8.855 -2.087 1.00 0.00 C ATOM 0 H ILE A 15 -14.305 7.150 -6.851 1.00 0.00 H new ATOM 0 HA ILE A 15 -15.803 9.006 -5.117 1.00 0.00 H new ATOM 0 HB ILE A 15 -14.768 7.578 -3.627 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -12.261 9.156 -3.994 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -13.736 10.070 -3.745 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -12.583 6.500 -3.992 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -13.717 6.155 -5.319 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -12.424 7.356 -5.544 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -12.592 9.657 -1.623 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -14.167 8.829 -1.655 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -12.670 7.902 -1.908 1.00 0.00 H new ATOM 229 N THR A 16 -14.262 11.008 -5.490 1.00 0.00 N ATOM 230 CA THR A 16 -13.566 12.206 -5.944 1.00 0.00 C ATOM 231 C THR A 16 -12.478 12.618 -4.957 1.00 0.00 C ATOM 232 O THR A 16 -12.762 12.932 -3.801 1.00 0.00 O ATOM 233 CB THR A 16 -14.558 13.354 -6.137 1.00 0.00 C ATOM 234 OG1 THR A 16 -15.834 12.859 -6.500 1.00 0.00 O ATOM 235 CG2 THR A 16 -14.129 14.342 -7.199 1.00 0.00 C ATOM 0 H THR A 16 -14.912 11.163 -4.719 1.00 0.00 H new ATOM 0 HA THR A 16 -13.092 11.978 -6.899 1.00 0.00 H new ATOM 0 HB THR A 16 -14.594 13.869 -5.177 1.00 0.00 H new ATOM 0 HG1 THR A 16 -16.454 13.608 -6.617 1.00 0.00 H new ATOM 0 HG21 THR A 16 -14.876 15.131 -7.286 1.00 0.00 H new ATOM 0 HG22 THR A 16 -13.170 14.780 -6.922 1.00 0.00 H new ATOM 0 HG23 THR A 16 -14.031 13.828 -8.155 1.00 0.00 H new ATOM 243 N CYS A 17 -11.234 12.620 -5.424 1.00 0.00 N ATOM 244 CA CYS A 17 -10.102 12.998 -4.586 1.00 0.00 C ATOM 245 C CYS A 17 -9.484 14.304 -5.072 1.00 0.00 C ATOM 246 O CYS A 17 -8.971 14.381 -6.189 1.00 0.00 O ATOM 247 CB CYS A 17 -9.045 11.891 -4.587 1.00 0.00 C ATOM 248 SG CYS A 17 -8.464 11.420 -6.248 1.00 0.00 S ATOM 0 H CYS A 17 -10.984 12.364 -6.379 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.466 13.141 -3.569 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.191 12.218 -3.994 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -9.456 11.010 -4.094 1.00 0.00 H new ATOM 253 N SER A 18 -9.535 15.327 -4.228 1.00 0.00 N ATOM 254 CA SER A 18 -8.980 16.631 -4.575 1.00 0.00 C ATOM 255 C SER A 18 -8.549 17.390 -3.324 1.00 0.00 C ATOM 256 O SER A 18 -9.280 17.447 -2.336 1.00 0.00 O ATOM 257 CB SER A 18 -10.006 17.452 -5.355 1.00 0.00 C ATOM 258 OG SER A 18 -9.372 18.300 -6.298 1.00 0.00 O ATOM 0 H SER A 18 -9.954 15.280 -3.299 1.00 0.00 H new ATOM 0 HA SER A 18 -8.102 16.470 -5.200 1.00 0.00 H new ATOM 0 HB2 SER A 18 -10.696 16.783 -5.869 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.598 18.051 -4.663 1.00 0.00 H new ATOM 0 HG SER A 18 -10.051 18.813 -6.785 1.00 0.00 H new ATOM 264 N ALA A 19 -7.354 17.971 -3.377 1.00 0.00 N ATOM 265 CA ALA A 19 -6.822 18.727 -2.251 1.00 0.00 C ATOM 266 C ALA A 19 -5.938 17.849 -1.373 1.00 0.00 C ATOM 267 O ALA A 19 -4.891 18.285 -0.896 1.00 0.00 O ATOM 268 CB ALA A 19 -7.955 19.325 -1.431 1.00 0.00 C ATOM 0 H ALA A 19 -6.737 17.932 -4.188 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.210 19.538 -2.646 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.541 19.887 -0.594 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.546 19.992 -2.059 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.591 18.525 -1.052 1.00 0.00 H new ATOM 274 N GLU A 20 -6.369 16.609 -1.165 1.00 0.00 N ATOM 275 CA GLU A 20 -5.620 15.667 -0.346 1.00 0.00 C ATOM 276 C GLU A 20 -4.998 14.574 -1.210 1.00 0.00 C ATOM 277 O GLU A 20 -3.778 14.409 -1.237 1.00 0.00 O ATOM 278 CB GLU A 20 -6.538 15.047 0.705 1.00 0.00 C ATOM 279 CG GLU A 20 -6.103 15.328 2.135 1.00 0.00 C ATOM 280 CD GLU A 20 -5.760 14.066 2.901 1.00 0.00 C ATOM 281 OE1 GLU A 20 -5.735 12.983 2.281 1.00 0.00 O ATOM 282 OE2 GLU A 20 -5.517 14.162 4.123 1.00 0.00 O ATOM 0 H GLU A 20 -7.234 16.234 -1.554 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.816 16.207 0.154 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -7.550 15.426 0.561 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.577 13.969 0.551 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.236 15.988 2.123 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.900 15.859 2.655 1.00 0.00 H new ATOM 289 N GLU A 21 -5.845 13.830 -1.915 1.00 0.00 N ATOM 290 CA GLU A 21 -5.382 12.754 -2.782 1.00 0.00 C ATOM 291 C GLU A 21 -5.607 13.104 -4.249 1.00 0.00 C ATOM 292 O GLU A 21 -6.694 13.540 -4.632 1.00 0.00 O ATOM 293 CB GLU A 21 -6.109 11.455 -2.437 1.00 0.00 C ATOM 294 CG GLU A 21 -7.299 11.651 -1.513 1.00 0.00 C ATOM 295 CD GLU A 21 -7.972 10.343 -1.142 1.00 0.00 C ATOM 296 OE1 GLU A 21 -8.897 9.925 -1.869 1.00 0.00 O ATOM 297 OE2 GLU A 21 -7.574 9.739 -0.124 1.00 0.00 O ATOM 0 H GLU A 21 -6.857 13.954 -1.902 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.312 12.620 -2.621 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.449 10.983 -3.359 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.405 10.768 -1.968 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.970 12.156 -0.605 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -8.025 12.305 -1.996 1.00 0.00 H new ATOM 304 N THR A 22 -4.577 12.911 -5.065 1.00 0.00 N ATOM 305 CA THR A 22 -4.667 13.209 -6.490 1.00 0.00 C ATOM 306 C THR A 22 -4.220 12.015 -7.328 1.00 0.00 C ATOM 307 O THR A 22 -4.312 12.036 -8.554 1.00 0.00 O ATOM 308 CB THR A 22 -3.814 14.433 -6.832 1.00 0.00 C ATOM 309 OG1 THR A 22 -2.486 14.048 -7.139 1.00 0.00 O ATOM 310 CG2 THR A 22 -3.751 15.451 -5.715 1.00 0.00 C ATOM 0 H THR A 22 -3.671 12.550 -4.765 1.00 0.00 H new ATOM 0 HA THR A 22 -5.710 13.423 -6.724 1.00 0.00 H new ATOM 0 HB THR A 22 -4.301 14.893 -7.692 1.00 0.00 H new ATOM 0 HG1 THR A 22 -1.957 14.844 -7.356 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.131 16.292 -6.024 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.757 15.806 -5.489 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.320 14.990 -4.826 1.00 0.00 H new ATOM 318 N PHE A 23 -3.732 10.975 -6.657 1.00 0.00 N ATOM 319 CA PHE A 23 -3.267 9.777 -7.341 1.00 0.00 C ATOM 320 C PHE A 23 -4.304 8.660 -7.266 1.00 0.00 C ATOM 321 O PHE A 23 -5.212 8.693 -6.436 1.00 0.00 O ATOM 322 CB PHE A 23 -1.948 9.304 -6.732 1.00 0.00 C ATOM 323 CG PHE A 23 -0.734 9.886 -7.399 1.00 0.00 C ATOM 324 CD1 PHE A 23 -0.379 11.210 -7.189 1.00 0.00 C ATOM 325 CD2 PHE A 23 0.051 9.110 -8.235 1.00 0.00 C ATOM 326 CE1 PHE A 23 0.737 11.747 -7.803 1.00 0.00 C ATOM 327 CE2 PHE A 23 1.168 9.642 -8.852 1.00 0.00 C ATOM 328 CZ PHE A 23 1.512 10.962 -8.634 1.00 0.00 C ATOM 0 H PHE A 23 -3.649 10.940 -5.641 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.112 10.027 -8.391 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.931 9.566 -5.674 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.899 8.217 -6.792 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.981 11.828 -6.539 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -0.212 8.077 -8.407 1.00 0.00 H new ATOM 0 HE1 PHE A 23 1.003 12.780 -7.633 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.771 9.027 -9.503 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.386 11.379 -9.113 1.00 0.00 H new ATOM 338 N CYS A 24 -4.154 7.669 -8.140 1.00 0.00 N ATOM 339 CA CYS A 24 -5.068 6.533 -8.179 1.00 0.00 C ATOM 340 C CYS A 24 -4.305 5.227 -7.981 1.00 0.00 C ATOM 341 O CYS A 24 -3.698 4.703 -8.915 1.00 0.00 O ATOM 342 CB CYS A 24 -5.819 6.501 -9.512 1.00 0.00 C ATOM 343 SG CYS A 24 -7.604 6.173 -9.352 1.00 0.00 S ATOM 0 H CYS A 24 -3.406 7.630 -8.832 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.789 6.644 -7.369 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.680 7.456 -10.018 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.375 5.735 -10.149 1.00 0.00 H new ATOM 348 N TYR A 25 -4.333 4.710 -6.757 1.00 0.00 N ATOM 349 CA TYR A 25 -3.635 3.471 -6.437 1.00 0.00 C ATOM 350 C TYR A 25 -4.604 2.294 -6.358 1.00 0.00 C ATOM 351 O TYR A 25 -5.680 2.398 -5.768 1.00 0.00 O ATOM 352 CB TYR A 25 -2.878 3.614 -5.116 1.00 0.00 C ATOM 353 CG TYR A 25 -3.718 3.305 -3.897 1.00 0.00 C ATOM 354 CD1 TYR A 25 -4.055 1.996 -3.577 1.00 0.00 C ATOM 355 CD2 TYR A 25 -4.172 4.322 -3.067 1.00 0.00 C ATOM 356 CE1 TYR A 25 -4.822 1.709 -2.464 1.00 0.00 C ATOM 357 CE2 TYR A 25 -4.938 4.043 -1.952 1.00 0.00 C ATOM 358 CZ TYR A 25 -5.261 2.736 -1.654 1.00 0.00 C ATOM 359 OH TYR A 25 -6.024 2.454 -0.545 1.00 0.00 O ATOM 0 H TYR A 25 -4.831 5.129 -5.972 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.923 3.272 -7.238 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.014 2.949 -5.129 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.496 4.632 -5.035 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -3.712 1.190 -4.208 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.922 5.347 -3.297 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.077 0.686 -2.229 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -5.283 4.845 -1.316 1.00 0.00 H new ATOM 0 HH TYR A 25 -6.250 3.288 -0.082 1.00 0.00 H new ATOM 369 N LYS A 26 -4.206 1.175 -6.956 1.00 0.00 N ATOM 370 CA LYS A 26 -5.024 -0.029 -6.957 1.00 0.00 C ATOM 371 C LYS A 26 -4.198 -1.236 -6.524 1.00 0.00 C ATOM 372 O LYS A 26 -3.367 -1.736 -7.281 1.00 0.00 O ATOM 373 CB LYS A 26 -5.610 -0.269 -8.349 1.00 0.00 C ATOM 374 CG LYS A 26 -4.759 0.297 -9.472 1.00 0.00 C ATOM 375 CD LYS A 26 -5.281 -0.130 -10.835 1.00 0.00 C ATOM 376 CE LYS A 26 -5.760 -1.572 -10.821 1.00 0.00 C ATOM 377 NZ LYS A 26 -5.821 -2.151 -12.191 1.00 0.00 N ATOM 0 H LYS A 26 -3.317 1.079 -7.448 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.840 0.108 -6.248 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.733 -1.341 -8.502 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.604 0.176 -8.398 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.749 1.385 -9.409 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.729 -0.039 -9.354 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.101 0.524 -11.133 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.494 -0.014 -11.580 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.090 -2.171 -10.204 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.747 -1.622 -10.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.152 -3.135 -12.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.479 -1.595 -12.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.874 -2.127 -12.620 1.00 0.00 H new ATOM 391 N TRP A 27 -4.427 -1.693 -5.298 1.00 0.00 N ATOM 392 CA TRP A 27 -3.698 -2.836 -4.760 1.00 0.00 C ATOM 393 C TRP A 27 -4.567 -4.090 -4.766 1.00 0.00 C ATOM 394 O TRP A 27 -5.783 -4.014 -4.594 1.00 0.00 O ATOM 395 CB TRP A 27 -3.226 -2.528 -3.337 1.00 0.00 C ATOM 396 CG TRP A 27 -2.848 -3.745 -2.548 1.00 0.00 C ATOM 397 CD1 TRP A 27 -1.654 -4.408 -2.588 1.00 0.00 C ATOM 398 CD2 TRP A 27 -3.663 -4.441 -1.598 1.00 0.00 C ATOM 399 NE1 TRP A 27 -1.678 -5.473 -1.718 1.00 0.00 N ATOM 400 CE2 TRP A 27 -2.900 -5.514 -1.100 1.00 0.00 C ATOM 401 CE3 TRP A 27 -4.963 -4.260 -1.118 1.00 0.00 C ATOM 402 CZ2 TRP A 27 -3.394 -6.401 -0.147 1.00 0.00 C ATOM 403 CZ3 TRP A 27 -5.453 -5.142 -0.173 1.00 0.00 C ATOM 404 CH2 TRP A 27 -4.670 -6.200 0.304 1.00 0.00 C ATOM 0 H TRP A 27 -5.111 -1.290 -4.658 1.00 0.00 H new ATOM 0 HA TRP A 27 -2.831 -3.022 -5.394 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.368 -1.857 -3.386 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -4.017 -1.996 -2.809 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.815 -4.136 -3.211 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -0.911 -6.126 -1.559 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -5.574 -3.446 -1.479 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -2.792 -7.218 0.223 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -6.457 -5.013 0.204 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -5.082 -6.871 1.043 1.00 0.00 H new ATOM 415 N LEU A 28 -3.939 -5.245 -4.967 1.00 0.00 N ATOM 416 CA LEU A 28 -4.662 -6.512 -4.996 1.00 0.00 C ATOM 417 C LEU A 28 -3.895 -7.599 -4.250 1.00 0.00 C ATOM 418 O LEU A 28 -2.703 -7.804 -4.483 1.00 0.00 O ATOM 419 CB LEU A 28 -4.913 -6.950 -6.441 1.00 0.00 C ATOM 420 CG LEU A 28 -5.694 -8.256 -6.595 1.00 0.00 C ATOM 421 CD1 LEU A 28 -6.742 -8.384 -5.500 1.00 0.00 C ATOM 422 CD2 LEU A 28 -6.345 -8.327 -7.968 1.00 0.00 C ATOM 0 H LEU A 28 -2.933 -5.330 -5.112 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.619 -6.362 -4.497 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.455 -6.157 -6.956 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.952 -7.058 -6.944 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.996 -9.088 -6.501 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.288 -9.319 -5.626 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.253 -8.378 -4.526 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.437 -7.547 -5.562 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.897 -9.262 -8.061 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.030 -7.488 -8.090 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.575 -8.282 -8.738 1.00 0.00 H new ATOM 434 N ASN A 29 -4.587 -8.296 -3.355 1.00 0.00 N ATOM 435 CA ASN A 29 -3.972 -9.366 -2.575 1.00 0.00 C ATOM 436 C ASN A 29 -4.482 -10.730 -3.027 1.00 0.00 C ATOM 437 O ASN A 29 -5.638 -11.081 -2.793 1.00 0.00 O ATOM 438 CB ASN A 29 -4.258 -9.170 -1.086 1.00 0.00 C ATOM 439 CG ASN A 29 -3.571 -10.211 -0.224 1.00 0.00 C ATOM 440 OD1 ASN A 29 -3.102 -11.235 -0.722 1.00 0.00 O ATOM 441 ND2 ASN A 29 -3.507 -9.954 1.078 1.00 0.00 N ATOM 0 H ASN A 29 -5.574 -8.140 -3.151 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.895 -9.328 -2.739 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.928 -8.176 -0.783 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.334 -9.214 -0.916 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.056 -10.618 1.707 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.909 -9.093 1.448 1.00 0.00 H new ATOM 448 N LYS A 30 -3.610 -11.497 -3.676 1.00 0.00 N ATOM 449 CA LYS A 30 -3.969 -12.823 -4.160 1.00 0.00 C ATOM 450 C LYS A 30 -3.991 -13.834 -3.019 1.00 0.00 C ATOM 451 O LYS A 30 -4.035 -15.043 -3.249 1.00 0.00 O ATOM 452 CB LYS A 30 -2.980 -13.273 -5.236 1.00 0.00 C ATOM 453 CG LYS A 30 -3.392 -12.881 -6.646 1.00 0.00 C ATOM 454 CD LYS A 30 -3.077 -13.982 -7.645 1.00 0.00 C ATOM 455 CE LYS A 30 -1.608 -13.977 -8.038 1.00 0.00 C ATOM 456 NZ LYS A 30 -1.047 -15.355 -8.107 1.00 0.00 N ATOM 0 H LYS A 30 -2.649 -11.221 -3.878 1.00 0.00 H new ATOM 0 HA LYS A 30 -4.969 -12.770 -4.589 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.002 -12.844 -5.020 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -2.871 -14.356 -5.187 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.460 -12.664 -6.667 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.875 -11.966 -6.936 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.336 -14.949 -7.215 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.693 -13.854 -8.535 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.493 -13.489 -9.006 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.041 -13.390 -7.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.044 -15.308 -8.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.134 -15.812 -7.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.571 -15.908 -8.815 1.00 0.00 H new ATOM 470 N ILE A 31 -3.958 -13.332 -1.789 1.00 0.00 N ATOM 471 CA ILE A 31 -3.973 -14.192 -0.613 1.00 0.00 C ATOM 472 C ILE A 31 -5.252 -14.000 0.195 1.00 0.00 C ATOM 473 O ILE A 31 -5.897 -14.970 0.595 1.00 0.00 O ATOM 474 CB ILE A 31 -2.760 -13.920 0.297 1.00 0.00 C ATOM 475 CG1 ILE A 31 -1.473 -14.417 -0.364 1.00 0.00 C ATOM 476 CG2 ILE A 31 -2.955 -14.585 1.652 1.00 0.00 C ATOM 477 CD1 ILE A 31 -1.318 -15.921 -0.333 1.00 0.00 C ATOM 0 H ILE A 31 -3.921 -12.334 -1.581 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.926 -15.220 -0.974 1.00 0.00 H new ATOM 0 HB ILE A 31 -2.675 -12.844 0.449 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.453 -14.079 -1.400 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.618 -13.962 0.136 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.090 -14.384 2.284 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -3.852 -14.187 2.127 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -3.063 -15.661 1.517 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.383 -16.201 -0.819 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -1.306 -16.264 0.701 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -2.153 -16.384 -0.859 1.00 0.00 H new ATOM 489 N SER A 32 -5.613 -12.744 0.436 1.00 0.00 N ATOM 490 CA SER A 32 -6.815 -12.428 1.200 1.00 0.00 C ATOM 491 C SER A 32 -7.891 -11.823 0.305 1.00 0.00 C ATOM 492 O SER A 32 -8.855 -11.232 0.790 1.00 0.00 O ATOM 493 CB SER A 32 -6.480 -11.463 2.338 1.00 0.00 C ATOM 494 OG SER A 32 -6.615 -12.095 3.600 1.00 0.00 O ATOM 0 H SER A 32 -5.091 -11.929 0.114 1.00 0.00 H new ATOM 0 HA SER A 32 -7.201 -13.357 1.620 1.00 0.00 H new ATOM 0 HB2 SER A 32 -5.461 -11.096 2.219 1.00 0.00 H new ATOM 0 HB3 SER A 32 -7.139 -10.596 2.290 1.00 0.00 H new ATOM 0 HG SER A 32 -6.394 -11.457 4.311 1.00 0.00 H new ATOM 500 N ASN A 33 -7.720 -11.974 -1.004 1.00 0.00 N ATOM 501 CA ASN A 33 -8.679 -11.443 -1.966 1.00 0.00 C ATOM 502 C ASN A 33 -9.075 -10.014 -1.608 1.00 0.00 C ATOM 503 O ASN A 33 -10.143 -9.540 -1.992 1.00 0.00 O ATOM 504 CB ASN A 33 -9.924 -12.331 -2.020 1.00 0.00 C ATOM 505 CG ASN A 33 -10.476 -12.467 -3.424 1.00 0.00 C ATOM 506 OD1 ASN A 33 -9.871 -11.998 -4.389 1.00 0.00 O ATOM 507 ND2 ASN A 33 -11.631 -13.110 -3.547 1.00 0.00 N ATOM 0 H ASN A 33 -6.927 -12.459 -1.423 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.204 -11.434 -2.947 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.679 -13.320 -1.632 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -10.693 -11.914 -1.369 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.051 -13.232 -4.468 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -12.098 -13.483 -2.720 1.00 0.00 H new ATOM 514 N GLU A 34 -8.204 -9.330 -0.872 1.00 0.00 N ATOM 515 CA GLU A 34 -8.462 -7.954 -0.463 1.00 0.00 C ATOM 516 C GLU A 34 -7.625 -6.980 -1.287 1.00 0.00 C ATOM 517 O GLU A 34 -6.415 -7.152 -1.428 1.00 0.00 O ATOM 518 CB GLU A 34 -8.154 -7.775 1.025 1.00 0.00 C ATOM 519 CG GLU A 34 -9.373 -7.421 1.861 1.00 0.00 C ATOM 520 CD GLU A 34 -9.009 -6.703 3.145 1.00 0.00 C ATOM 521 OE1 GLU A 34 -8.781 -7.388 4.165 1.00 0.00 O ATOM 522 OE2 GLU A 34 -8.949 -5.455 3.131 1.00 0.00 O ATOM 0 H GLU A 34 -7.314 -9.706 -0.547 1.00 0.00 H new ATOM 0 HA GLU A 34 -9.517 -7.740 -0.636 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -7.715 -8.695 1.410 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -7.405 -6.992 1.141 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -10.042 -6.792 1.274 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -9.922 -8.332 2.101 1.00 0.00 H new ATOM 529 N ARG A 35 -8.278 -5.959 -1.833 1.00 0.00 N ATOM 530 CA ARG A 35 -7.589 -4.962 -2.645 1.00 0.00 C ATOM 531 C ARG A 35 -7.910 -3.547 -2.175 1.00 0.00 C ATOM 532 O ARG A 35 -9.004 -3.279 -1.679 1.00 0.00 O ATOM 533 CB ARG A 35 -7.975 -5.118 -4.117 1.00 0.00 C ATOM 534 CG ARG A 35 -9.323 -5.788 -4.325 1.00 0.00 C ATOM 535 CD ARG A 35 -9.587 -6.060 -5.796 1.00 0.00 C ATOM 536 NE ARG A 35 -10.648 -7.043 -5.986 1.00 0.00 N ATOM 537 CZ ARG A 35 -10.840 -7.709 -7.119 1.00 0.00 C ATOM 538 NH1 ARG A 35 -10.041 -7.500 -8.157 1.00 0.00 N ATOM 539 NH2 ARG A 35 -11.829 -8.586 -7.216 1.00 0.00 N ATOM 0 H ARG A 35 -9.280 -5.800 -1.728 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.517 -5.125 -2.533 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -7.992 -4.134 -4.586 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.207 -5.701 -4.626 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -9.355 -6.725 -3.769 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -10.112 -5.152 -3.924 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -9.861 -5.130 -6.294 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -8.672 -6.417 -6.269 1.00 0.00 H new ATOM 0 HE ARG A 35 -11.277 -7.229 -5.205 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -9.278 -6.827 -8.086 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -10.190 -8.012 -9.026 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -12.445 -8.751 -6.420 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -11.975 -9.096 -8.087 1.00 0.00 H new ATOM 553 N TRP A 36 -6.947 -2.645 -2.339 1.00 0.00 N ATOM 554 CA TRP A 36 -7.121 -1.253 -1.938 1.00 0.00 C ATOM 555 C TRP A 36 -7.284 -0.356 -3.161 1.00 0.00 C ATOM 556 O TRP A 36 -6.300 0.094 -3.748 1.00 0.00 O ATOM 557 CB TRP A 36 -5.926 -0.784 -1.108 1.00 0.00 C ATOM 558 CG TRP A 36 -5.771 -1.522 0.186 1.00 0.00 C ATOM 559 CD1 TRP A 36 -6.727 -1.711 1.141 1.00 0.00 C ATOM 560 CD2 TRP A 36 -4.587 -2.168 0.670 1.00 0.00 C ATOM 561 NE1 TRP A 36 -6.212 -2.433 2.189 1.00 0.00 N ATOM 562 CE2 TRP A 36 -4.900 -2.727 1.923 1.00 0.00 C ATOM 563 CE3 TRP A 36 -3.294 -2.329 0.164 1.00 0.00 C ATOM 564 CZ2 TRP A 36 -3.966 -3.434 2.677 1.00 0.00 C ATOM 565 CZ3 TRP A 36 -2.369 -3.031 0.914 1.00 0.00 C ATOM 566 CH2 TRP A 36 -2.709 -3.575 2.158 1.00 0.00 C ATOM 0 H TRP A 36 -6.036 -2.854 -2.748 1.00 0.00 H new ATOM 0 HA TRP A 36 -8.024 -1.186 -1.331 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -5.016 -0.903 -1.696 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -6.034 0.280 -0.899 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -7.742 -1.346 1.081 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -6.723 -2.706 3.029 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -3.023 -1.913 -0.795 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -4.225 -3.856 3.637 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -1.367 -3.162 0.534 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -1.963 -4.117 2.720 1.00 0.00 H new ATOM 577 N LEU A 37 -8.532 -0.103 -3.542 1.00 0.00 N ATOM 578 CA LEU A 37 -8.821 0.737 -4.699 1.00 0.00 C ATOM 579 C LEU A 37 -9.301 2.119 -4.266 1.00 0.00 C ATOM 580 O LEU A 37 -10.330 2.250 -3.602 1.00 0.00 O ATOM 581 CB LEU A 37 -9.876 0.072 -5.585 1.00 0.00 C ATOM 582 CG LEU A 37 -9.328 -0.928 -6.604 1.00 0.00 C ATOM 583 CD1 LEU A 37 -9.210 -2.312 -5.984 1.00 0.00 C ATOM 584 CD2 LEU A 37 -10.215 -0.970 -7.840 1.00 0.00 C ATOM 0 H LEU A 37 -9.358 -0.467 -3.067 1.00 0.00 H new ATOM 0 HA LEU A 37 -7.899 0.857 -5.268 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -10.595 -0.441 -4.946 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -10.422 0.849 -6.119 1.00 0.00 H new ATOM 0 HG LEU A 37 -8.333 -0.601 -6.906 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -8.818 -3.010 -6.724 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -8.534 -2.272 -5.130 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -10.193 -2.648 -5.653 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -9.810 -1.687 -8.554 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -11.223 -1.272 -7.555 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -10.249 0.019 -8.298 1.00 0.00 H new ATOM 596 N GLY A 38 -8.551 3.148 -4.647 1.00 0.00 N ATOM 597 CA GLY A 38 -8.919 4.506 -4.290 1.00 0.00 C ATOM 598 C GLY A 38 -7.832 5.509 -4.622 1.00 0.00 C ATOM 599 O GLY A 38 -6.912 5.208 -5.382 1.00 0.00 O ATOM 0 H GLY A 38 -7.695 3.066 -5.196 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -9.834 4.781 -4.814 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -9.137 4.551 -3.223 1.00 0.00 H new ATOM 603 N CYS A 39 -7.938 6.706 -4.051 1.00 0.00 N ATOM 604 CA CYS A 39 -6.958 7.755 -4.291 1.00 0.00 C ATOM 605 C CYS A 39 -5.962 7.840 -3.141 1.00 0.00 C ATOM 606 O CYS A 39 -6.285 7.511 -2.000 1.00 0.00 O ATOM 607 CB CYS A 39 -7.656 9.102 -4.467 1.00 0.00 C ATOM 608 SG CYS A 39 -8.292 9.400 -6.148 1.00 0.00 S ATOM 0 H CYS A 39 -8.694 6.971 -3.419 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.417 7.509 -5.204 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -8.484 9.164 -3.761 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.957 9.897 -4.209 1.00 0.00 H new ATOM 613 N ALA A 40 -4.753 8.285 -3.452 1.00 0.00 N ATOM 614 CA ALA A 40 -3.705 8.417 -2.448 1.00 0.00 C ATOM 615 C ALA A 40 -2.882 9.681 -2.672 1.00 0.00 C ATOM 616 O ALA A 40 -2.877 10.244 -3.767 1.00 0.00 O ATOM 617 CB ALA A 40 -2.804 7.192 -2.463 1.00 0.00 C ATOM 0 H ALA A 40 -4.472 8.561 -4.393 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.182 8.495 -1.471 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.026 7.304 -1.708 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.395 6.303 -2.245 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.344 7.090 -3.446 1.00 0.00 H new ATOM 623 N LYS A 41 -2.181 10.117 -1.631 1.00 0.00 N ATOM 624 CA LYS A 41 -1.345 11.308 -1.717 1.00 0.00 C ATOM 625 C LYS A 41 -0.035 10.984 -2.425 1.00 0.00 C ATOM 626 O LYS A 41 0.602 11.858 -3.014 1.00 0.00 O ATOM 627 CB LYS A 41 -1.063 11.864 -0.320 1.00 0.00 C ATOM 628 CG LYS A 41 -1.099 10.808 0.774 1.00 0.00 C ATOM 629 CD LYS A 41 -2.521 10.368 1.078 1.00 0.00 C ATOM 630 CE LYS A 41 -3.396 11.546 1.476 1.00 0.00 C ATOM 631 NZ LYS A 41 -3.628 11.594 2.947 1.00 0.00 N ATOM 0 H LYS A 41 -2.175 9.663 -0.718 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.879 12.064 -2.293 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.084 12.343 -0.319 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.796 12.638 -0.091 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.508 9.945 0.467 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -0.639 11.205 1.679 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.946 9.877 0.202 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.511 9.633 1.882 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -2.925 12.474 1.152 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -4.353 11.478 0.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -4.588 11.946 3.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.524 10.639 3.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.934 12.231 3.387 1.00 0.00 H new ATOM 645 N THR A 42 0.357 9.716 -2.364 1.00 0.00 N ATOM 646 CA THR A 42 1.585 9.256 -2.998 1.00 0.00 C ATOM 647 C THR A 42 1.371 7.890 -3.643 1.00 0.00 C ATOM 648 O THR A 42 0.238 7.425 -3.767 1.00 0.00 O ATOM 649 CB THR A 42 2.718 9.180 -1.973 1.00 0.00 C ATOM 650 OG1 THR A 42 2.551 8.060 -1.122 1.00 0.00 O ATOM 651 CG2 THR A 42 2.818 10.411 -1.098 1.00 0.00 C ATOM 0 H THR A 42 -0.163 8.985 -1.878 1.00 0.00 H new ATOM 0 HA THR A 42 1.861 9.971 -3.773 1.00 0.00 H new ATOM 0 HB THR A 42 3.633 9.097 -2.560 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.286 8.028 -0.475 1.00 0.00 H new ATOM 0 HG21 THR A 42 3.641 10.291 -0.394 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.998 11.287 -1.721 1.00 0.00 H new ATOM 0 HG23 THR A 42 1.886 10.543 -0.548 1.00 0.00 H new ATOM 659 N CYS A 43 2.461 7.250 -4.049 1.00 0.00 N ATOM 660 CA CYS A 43 2.380 5.936 -4.678 1.00 0.00 C ATOM 661 C CYS A 43 2.726 4.833 -3.685 1.00 0.00 C ATOM 662 O CYS A 43 3.668 4.958 -2.904 1.00 0.00 O ATOM 663 CB CYS A 43 3.316 5.862 -5.883 1.00 0.00 C ATOM 664 SG CYS A 43 3.378 4.219 -6.671 1.00 0.00 S ATOM 0 H CYS A 43 3.408 7.617 -3.955 1.00 0.00 H new ATOM 0 HA CYS A 43 1.354 5.789 -5.015 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.999 6.597 -6.623 1.00 0.00 H new ATOM 0 HB3 CYS A 43 4.321 6.141 -5.567 1.00 0.00 H new ATOM 669 N THR A 44 1.956 3.751 -3.722 1.00 0.00 N ATOM 670 CA THR A 44 2.180 2.622 -2.827 1.00 0.00 C ATOM 671 C THR A 44 2.372 1.332 -3.619 1.00 0.00 C ATOM 672 O THR A 44 2.043 0.245 -3.143 1.00 0.00 O ATOM 673 CB THR A 44 1.006 2.472 -1.859 1.00 0.00 C ATOM 674 OG1 THR A 44 1.467 2.176 -0.553 1.00 0.00 O ATOM 675 CG2 THR A 44 0.033 1.385 -2.261 1.00 0.00 C ATOM 0 H THR A 44 1.171 3.632 -4.362 1.00 0.00 H new ATOM 0 HA THR A 44 3.088 2.815 -2.256 1.00 0.00 H new ATOM 0 HB THR A 44 0.486 3.430 -1.886 1.00 0.00 H new ATOM 0 HG1 THR A 44 0.701 2.085 0.052 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.775 1.332 -1.532 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.380 1.611 -3.244 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.552 0.427 -2.297 1.00 0.00 H new ATOM 683 N GLU A 45 2.906 1.461 -4.828 1.00 0.00 N ATOM 684 CA GLU A 45 3.144 0.312 -5.687 1.00 0.00 C ATOM 685 C GLU A 45 3.686 -0.866 -4.887 1.00 0.00 C ATOM 686 O GLU A 45 4.608 -0.714 -4.086 1.00 0.00 O ATOM 687 CB GLU A 45 4.125 0.688 -6.795 1.00 0.00 C ATOM 688 CG GLU A 45 3.600 0.408 -8.192 1.00 0.00 C ATOM 689 CD GLU A 45 4.649 -0.208 -9.096 1.00 0.00 C ATOM 690 OE1 GLU A 45 5.810 -0.343 -8.652 1.00 0.00 O ATOM 691 OE2 GLU A 45 4.312 -0.558 -10.247 1.00 0.00 O ATOM 0 H GLU A 45 3.183 2.354 -5.235 1.00 0.00 H new ATOM 0 HA GLU A 45 2.195 0.013 -6.131 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.365 1.748 -6.712 1.00 0.00 H new ATOM 0 HB3 GLU A 45 5.054 0.138 -6.648 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.743 -0.262 -8.127 1.00 0.00 H new ATOM 0 HG3 GLU A 45 3.244 1.338 -8.636 1.00 0.00 H new ATOM 698 N ILE A 46 3.111 -2.042 -5.114 1.00 0.00 N ATOM 699 CA ILE A 46 3.534 -3.246 -4.421 1.00 0.00 C ATOM 700 C ILE A 46 3.542 -4.444 -5.363 1.00 0.00 C ATOM 701 O ILE A 46 2.560 -5.182 -5.454 1.00 0.00 O ATOM 702 CB ILE A 46 2.625 -3.555 -3.217 1.00 0.00 C ATOM 703 CG1 ILE A 46 2.909 -2.582 -2.073 1.00 0.00 C ATOM 704 CG2 ILE A 46 2.824 -4.992 -2.758 1.00 0.00 C ATOM 705 CD1 ILE A 46 1.771 -2.467 -1.081 1.00 0.00 C ATOM 0 H ILE A 46 2.348 -2.184 -5.776 1.00 0.00 H new ATOM 0 HA ILE A 46 4.546 -3.064 -4.059 1.00 0.00 H new ATOM 0 HB ILE A 46 1.586 -3.432 -3.524 1.00 0.00 H new ATOM 0 HG12 ILE A 46 3.808 -2.904 -1.547 1.00 0.00 H new ATOM 0 HG13 ILE A 46 3.119 -1.596 -2.489 1.00 0.00 H new ATOM 0 HG21 ILE A 46 2.175 -5.195 -1.906 1.00 0.00 H new ATOM 0 HG22 ILE A 46 2.577 -5.672 -3.573 1.00 0.00 H new ATOM 0 HG23 ILE A 46 3.863 -5.140 -2.465 1.00 0.00 H new ATOM 0 HD11 ILE A 46 2.042 -1.760 -0.297 1.00 0.00 H new ATOM 0 HD12 ILE A 46 0.876 -2.115 -1.594 1.00 0.00 H new ATOM 0 HD13 ILE A 46 1.575 -3.443 -0.637 1.00 0.00 H new ATOM 717 N ASP A 47 4.655 -4.631 -6.063 1.00 0.00 N ATOM 718 CA ASP A 47 4.791 -5.738 -7.002 1.00 0.00 C ATOM 719 C ASP A 47 5.498 -6.925 -6.355 1.00 0.00 C ATOM 720 O ASP A 47 6.711 -7.084 -6.487 1.00 0.00 O ATOM 721 CB ASP A 47 5.562 -5.287 -8.245 1.00 0.00 C ATOM 722 CG ASP A 47 6.455 -4.093 -7.969 1.00 0.00 C ATOM 723 OD1 ASP A 47 7.249 -4.156 -7.006 1.00 0.00 O ATOM 724 OD2 ASP A 47 6.361 -3.096 -8.715 1.00 0.00 O ATOM 0 H ASP A 47 5.477 -4.030 -5.998 1.00 0.00 H new ATOM 0 HA ASP A 47 3.790 -6.054 -7.295 1.00 0.00 H new ATOM 0 HB2 ASP A 47 6.169 -6.114 -8.613 1.00 0.00 H new ATOM 0 HB3 ASP A 47 4.856 -5.034 -9.036 1.00 0.00 H new ATOM 729 N THR A 48 4.730 -7.757 -5.659 1.00 0.00 N ATOM 730 CA THR A 48 5.285 -8.932 -4.997 1.00 0.00 C ATOM 731 C THR A 48 5.016 -10.187 -5.820 1.00 0.00 C ATOM 732 O THR A 48 5.037 -10.150 -7.050 1.00 0.00 O ATOM 733 CB THR A 48 4.689 -9.087 -3.597 1.00 0.00 C ATOM 734 OG1 THR A 48 3.326 -9.464 -3.672 1.00 0.00 O ATOM 735 CG2 THR A 48 4.772 -7.823 -2.769 1.00 0.00 C ATOM 0 H THR A 48 3.724 -7.640 -5.539 1.00 0.00 H new ATOM 0 HA THR A 48 6.363 -8.797 -4.908 1.00 0.00 H new ATOM 0 HB THR A 48 5.286 -9.859 -3.112 1.00 0.00 H new ATOM 0 HG1 THR A 48 2.864 -8.895 -4.323 1.00 0.00 H new ATOM 0 HG21 THR A 48 4.332 -8.001 -1.788 1.00 0.00 H new ATOM 0 HG22 THR A 48 5.816 -7.533 -2.651 1.00 0.00 H new ATOM 0 HG23 THR A 48 4.228 -7.023 -3.271 1.00 0.00 H new ATOM 743 N TRP A 49 4.758 -11.296 -5.136 1.00 0.00 N ATOM 744 CA TRP A 49 4.480 -12.557 -5.808 1.00 0.00 C ATOM 745 C TRP A 49 2.998 -12.902 -5.715 1.00 0.00 C ATOM 746 O TRP A 49 2.492 -13.722 -6.481 1.00 0.00 O ATOM 747 CB TRP A 49 5.318 -13.681 -5.198 1.00 0.00 C ATOM 748 CG TRP A 49 5.653 -13.457 -3.755 1.00 0.00 C ATOM 749 CD1 TRP A 49 6.614 -12.626 -3.256 1.00 0.00 C ATOM 750 CD2 TRP A 49 5.029 -14.076 -2.624 1.00 0.00 C ATOM 751 NE1 TRP A 49 6.625 -12.690 -1.883 1.00 0.00 N ATOM 752 CE2 TRP A 49 5.661 -13.573 -1.472 1.00 0.00 C ATOM 753 CE3 TRP A 49 3.996 -15.006 -2.475 1.00 0.00 C ATOM 754 CZ2 TRP A 49 5.294 -13.969 -0.188 1.00 0.00 C ATOM 755 CZ3 TRP A 49 3.632 -15.397 -1.200 1.00 0.00 C ATOM 756 CH2 TRP A 49 4.279 -14.880 -0.072 1.00 0.00 C ATOM 0 H TRP A 49 4.736 -11.346 -4.117 1.00 0.00 H new ATOM 0 HA TRP A 49 4.746 -12.448 -6.859 1.00 0.00 H new ATOM 0 HB2 TRP A 49 4.777 -14.622 -5.296 1.00 0.00 H new ATOM 0 HB3 TRP A 49 6.242 -13.784 -5.766 1.00 0.00 H new ATOM 0 HD1 TRP A 49 7.270 -12.009 -3.852 1.00 0.00 H new ATOM 0 HE1 TRP A 49 7.249 -12.166 -1.270 1.00 0.00 H new ATOM 0 HE3 TRP A 49 3.492 -15.411 -3.340 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 5.792 -13.572 0.684 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 2.834 -16.114 -1.072 1.00 0.00 H new ATOM 0 HH2 TRP A 49 3.971 -15.207 0.910 1.00 0.00 H new ATOM 767 N ASN A 50 2.309 -12.274 -4.768 1.00 0.00 N ATOM 768 CA ASN A 50 0.887 -12.515 -4.570 1.00 0.00 C ATOM 769 C ASN A 50 0.096 -11.212 -4.626 1.00 0.00 C ATOM 770 O ASN A 50 -1.070 -11.201 -5.019 1.00 0.00 O ATOM 771 CB ASN A 50 0.653 -13.202 -3.225 1.00 0.00 C ATOM 772 CG ASN A 50 1.716 -12.851 -2.203 1.00 0.00 C ATOM 773 OD1 ASN A 50 1.944 -13.591 -1.247 1.00 0.00 O ATOM 774 ND2 ASN A 50 2.372 -11.712 -2.399 1.00 0.00 N ATOM 0 H ASN A 50 2.714 -11.594 -4.125 1.00 0.00 H new ATOM 0 HA ASN A 50 0.540 -13.164 -5.374 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.326 -12.916 -2.840 1.00 0.00 H new ATOM 0 HB3 ASN A 50 0.635 -14.282 -3.370 1.00 0.00 H new ATOM 0 HD21 ASN A 50 3.097 -11.422 -1.743 1.00 0.00 H new ATOM 0 HD22 ASN A 50 2.151 -11.128 -3.206 1.00 0.00 H new ATOM 781 N VAL A 51 0.734 -10.117 -4.227 1.00 0.00 N ATOM 782 CA VAL A 51 0.082 -8.812 -4.228 1.00 0.00 C ATOM 783 C VAL A 51 0.606 -7.930 -5.354 1.00 0.00 C ATOM 784 O VAL A 51 1.779 -8.000 -5.720 1.00 0.00 O ATOM 785 CB VAL A 51 0.284 -8.082 -2.888 1.00 0.00 C ATOM 786 CG1 VAL A 51 0.228 -6.576 -3.088 1.00 0.00 C ATOM 787 CG2 VAL A 51 -0.756 -8.531 -1.873 1.00 0.00 C ATOM 0 H VAL A 51 1.700 -10.107 -3.899 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.982 -8.995 -4.380 1.00 0.00 H new ATOM 0 HB VAL A 51 1.270 -8.338 -2.500 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.373 -6.076 -2.130 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.014 -6.271 -3.779 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.743 -6.299 -3.499 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -0.597 -8.004 -0.932 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -1.754 -8.307 -2.251 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -0.664 -9.604 -1.708 1.00 0.00 H new ATOM 797 N TYR A 52 -0.274 -7.096 -5.899 1.00 0.00 N ATOM 798 CA TYR A 52 0.095 -6.195 -6.982 1.00 0.00 C ATOM 799 C TYR A 52 -0.565 -4.831 -6.803 1.00 0.00 C ATOM 800 O TYR A 52 -1.786 -4.703 -6.894 1.00 0.00 O ATOM 801 CB TYR A 52 -0.306 -6.796 -8.331 1.00 0.00 C ATOM 802 CG TYR A 52 -0.571 -5.763 -9.403 1.00 0.00 C ATOM 803 CD1 TYR A 52 0.462 -5.263 -10.184 1.00 0.00 C ATOM 804 CD2 TYR A 52 -1.857 -5.288 -9.632 1.00 0.00 C ATOM 805 CE1 TYR A 52 0.223 -4.318 -11.164 1.00 0.00 C ATOM 806 CE2 TYR A 52 -2.104 -4.344 -10.611 1.00 0.00 C ATOM 807 CZ TYR A 52 -1.062 -3.863 -11.373 1.00 0.00 C ATOM 808 OH TYR A 52 -1.304 -2.923 -12.348 1.00 0.00 O ATOM 0 H TYR A 52 -1.249 -7.026 -5.607 1.00 0.00 H new ATOM 0 HA TYR A 52 1.176 -6.061 -6.959 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.486 -7.464 -8.671 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -1.200 -7.404 -8.196 1.00 0.00 H new ATOM 0 HD1 TYR A 52 1.469 -5.618 -10.023 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -2.676 -5.662 -9.036 1.00 0.00 H new ATOM 0 HE1 TYR A 52 1.038 -3.938 -11.763 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.109 -3.985 -10.778 1.00 0.00 H new ATOM 0 HH TYR A 52 -2.209 -3.046 -12.703 1.00 0.00 H new ATOM 818 N ASN A 53 0.252 -3.813 -6.550 1.00 0.00 N ATOM 819 CA ASN A 53 -0.247 -2.456 -6.362 1.00 0.00 C ATOM 820 C ASN A 53 0.300 -1.533 -7.446 1.00 0.00 C ATOM 821 O ASN A 53 1.503 -1.517 -7.708 1.00 0.00 O ATOM 822 CB ASN A 53 0.143 -1.930 -4.981 1.00 0.00 C ATOM 823 CG ASN A 53 -0.448 -0.563 -4.694 1.00 0.00 C ATOM 824 OD1 ASN A 53 -1.335 -0.422 -3.852 1.00 0.00 O ATOM 825 ND2 ASN A 53 0.040 0.452 -5.396 1.00 0.00 N ATOM 0 H ASN A 53 1.265 -3.903 -6.470 1.00 0.00 H new ATOM 0 HA ASN A 53 -1.334 -2.477 -6.435 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -0.191 -2.634 -4.219 1.00 0.00 H new ATOM 0 HB3 ASN A 53 1.229 -1.875 -4.910 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -0.320 1.395 -5.248 1.00 0.00 H new ATOM 0 HD22 ASN A 53 0.775 0.289 -6.084 1.00 0.00 H new ATOM 832 N LYS A 54 -0.587 -0.773 -8.080 1.00 0.00 N ATOM 833 CA LYS A 54 -0.179 0.141 -9.143 1.00 0.00 C ATOM 834 C LYS A 54 -0.776 1.530 -8.948 1.00 0.00 C ATOM 835 O LYS A 54 -1.988 1.683 -8.799 1.00 0.00 O ATOM 836 CB LYS A 54 -0.596 -0.412 -10.507 1.00 0.00 C ATOM 837 CG LYS A 54 -0.034 0.376 -11.678 1.00 0.00 C ATOM 838 CD LYS A 54 -0.995 1.464 -12.127 1.00 0.00 C ATOM 839 CE LYS A 54 -1.886 0.986 -13.261 1.00 0.00 C ATOM 840 NZ LYS A 54 -1.998 -0.498 -13.294 1.00 0.00 N ATOM 0 H LYS A 54 -1.587 -0.771 -7.879 1.00 0.00 H new ATOM 0 HA LYS A 54 0.907 0.229 -9.102 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -0.268 -1.448 -10.586 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -1.684 -0.417 -10.571 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.918 0.824 -11.393 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.168 -0.299 -12.510 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -1.612 1.776 -11.285 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -0.431 2.339 -12.450 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -2.879 1.422 -13.151 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -1.486 1.341 -14.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -2.796 -0.772 -13.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -1.119 -0.904 -13.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -2.158 -0.856 -12.331 1.00 0.00 H new ATOM 854 N CYS A 55 0.087 2.542 -8.958 1.00 0.00 N ATOM 855 CA CYS A 55 -0.342 3.921 -8.791 1.00 0.00 C ATOM 856 C CYS A 55 -0.411 4.628 -10.142 1.00 0.00 C ATOM 857 O CYS A 55 0.334 4.296 -11.064 1.00 0.00 O ATOM 858 CB CYS A 55 0.630 4.659 -7.873 1.00 0.00 C ATOM 859 SG CYS A 55 1.446 3.596 -6.640 1.00 0.00 S ATOM 0 H CYS A 55 1.093 2.428 -9.081 1.00 0.00 H new ATOM 0 HA CYS A 55 -1.336 3.923 -8.344 1.00 0.00 H new ATOM 0 HB2 CYS A 55 1.394 5.141 -8.483 1.00 0.00 H new ATOM 0 HB3 CYS A 55 0.091 5.451 -7.353 1.00 0.00 H new ATOM 864 N CYS A 56 -1.305 5.604 -10.254 1.00 0.00 N ATOM 865 CA CYS A 56 -1.462 6.354 -11.495 1.00 0.00 C ATOM 866 C CYS A 56 -1.815 7.811 -11.212 1.00 0.00 C ATOM 867 O CYS A 56 -1.977 8.208 -10.059 1.00 0.00 O ATOM 868 CB CYS A 56 -2.541 5.714 -12.372 1.00 0.00 C ATOM 869 SG CYS A 56 -4.063 6.703 -12.523 1.00 0.00 S ATOM 0 H CYS A 56 -1.931 5.894 -9.503 1.00 0.00 H new ATOM 0 HA CYS A 56 -0.511 6.328 -12.027 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -2.131 5.544 -13.368 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -2.795 4.737 -11.961 1.00 0.00 H new ATOM 874 N THR A 57 -1.931 8.603 -12.273 1.00 0.00 N ATOM 875 CA THR A 57 -2.262 10.017 -12.137 1.00 0.00 C ATOM 876 C THR A 57 -3.314 10.431 -13.161 1.00 0.00 C ATOM 877 O THR A 57 -3.271 11.538 -13.697 1.00 0.00 O ATOM 878 CB THR A 57 -1.007 10.875 -12.304 1.00 0.00 C ATOM 879 OG1 THR A 57 -0.656 10.989 -13.671 1.00 0.00 O ATOM 880 CG2 THR A 57 0.196 10.328 -11.564 1.00 0.00 C ATOM 0 H THR A 57 -1.801 8.290 -13.235 1.00 0.00 H new ATOM 0 HA THR A 57 -2.671 10.174 -11.139 1.00 0.00 H new ATOM 0 HB THR A 57 -1.263 11.846 -11.880 1.00 0.00 H new ATOM 0 HG1 THR A 57 -1.334 11.519 -14.140 1.00 0.00 H new ATOM 0 HG21 THR A 57 1.051 10.984 -11.725 1.00 0.00 H new ATOM 0 HG22 THR A 57 -0.026 10.275 -10.498 1.00 0.00 H new ATOM 0 HG23 THR A 57 0.429 9.330 -11.936 1.00 0.00 H new ATOM 888 N THR A 58 -4.260 9.535 -13.426 1.00 0.00 N ATOM 889 CA THR A 58 -5.324 9.808 -14.385 1.00 0.00 C ATOM 890 C THR A 58 -6.695 9.631 -13.739 1.00 0.00 C ATOM 891 O THR A 58 -6.801 9.175 -12.601 1.00 0.00 O ATOM 892 CB THR A 58 -5.196 8.885 -15.598 1.00 0.00 C ATOM 893 OG1 THR A 58 -6.240 7.928 -15.612 1.00 0.00 O ATOM 894 CG2 THR A 58 -3.883 8.136 -15.640 1.00 0.00 C ATOM 0 H THR A 58 -4.311 8.614 -12.990 1.00 0.00 H new ATOM 0 HA THR A 58 -5.227 10.843 -14.714 1.00 0.00 H new ATOM 0 HB THR A 58 -5.251 9.539 -16.468 1.00 0.00 H new ATOM 0 HG1 THR A 58 -6.142 7.348 -16.396 1.00 0.00 H new ATOM 0 HG21 THR A 58 -3.856 7.499 -16.524 1.00 0.00 H new ATOM 0 HG22 THR A 58 -3.059 8.848 -15.680 1.00 0.00 H new ATOM 0 HG23 THR A 58 -3.787 7.520 -14.746 1.00 0.00 H new ATOM 902 N ASN A 59 -7.741 9.996 -14.473 1.00 0.00 N ATOM 903 CA ASN A 59 -9.105 9.878 -13.972 1.00 0.00 C ATOM 904 C ASN A 59 -9.586 8.432 -14.030 1.00 0.00 C ATOM 905 O ASN A 59 -9.163 7.659 -14.891 1.00 0.00 O ATOM 906 CB ASN A 59 -10.046 10.773 -14.780 1.00 0.00 C ATOM 907 CG ASN A 59 -11.399 10.937 -14.117 1.00 0.00 C ATOM 908 OD1 ASN A 59 -12.438 10.864 -14.774 1.00 0.00 O ATOM 909 ND2 ASN A 59 -11.394 11.160 -12.807 1.00 0.00 N ATOM 0 H ASN A 59 -7.670 10.376 -15.417 1.00 0.00 H new ATOM 0 HA ASN A 59 -9.111 10.201 -12.931 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -9.587 11.753 -14.911 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -10.181 10.349 -15.775 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -12.275 11.278 -12.306 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -10.509 11.213 -12.302 1.00 0.00 H new ATOM 916 N LEU A 60 -10.472 8.072 -13.107 1.00 0.00 N ATOM 917 CA LEU A 60 -11.013 6.721 -13.050 1.00 0.00 C ATOM 918 C LEU A 60 -10.098 5.736 -13.770 1.00 0.00 C ATOM 919 O LEU A 60 -10.554 4.925 -14.575 1.00 0.00 O ATOM 920 CB LEU A 60 -12.412 6.687 -13.666 1.00 0.00 C ATOM 921 CG LEU A 60 -13.398 7.702 -13.087 1.00 0.00 C ATOM 922 CD1 LEU A 60 -14.733 7.620 -13.811 1.00 0.00 C ATOM 923 CD2 LEU A 60 -13.583 7.473 -11.595 1.00 0.00 C ATOM 0 H LEU A 60 -10.831 8.700 -12.387 1.00 0.00 H new ATOM 0 HA LEU A 60 -11.078 6.424 -12.003 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -12.325 6.859 -14.739 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -12.825 5.687 -13.536 1.00 0.00 H new ATOM 0 HG LEU A 60 -12.990 8.702 -13.233 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -15.423 8.349 -13.386 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -14.586 7.833 -14.870 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -15.148 6.619 -13.697 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -14.288 8.204 -11.199 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -13.970 6.468 -11.426 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -12.624 7.582 -11.088 1.00 0.00 H new ATOM 935 N CYS A 61 -8.806 5.815 -13.472 1.00 0.00 N ATOM 936 CA CYS A 61 -7.823 4.932 -14.087 1.00 0.00 C ATOM 937 C CYS A 61 -7.785 3.583 -13.376 1.00 0.00 C ATOM 938 O CYS A 61 -7.205 2.622 -13.879 1.00 0.00 O ATOM 939 CB CYS A 61 -6.438 5.580 -14.045 1.00 0.00 C ATOM 940 SG CYS A 61 -5.543 5.315 -12.480 1.00 0.00 S ATOM 0 H CYS A 61 -8.415 6.483 -12.807 1.00 0.00 H new ATOM 0 HA CYS A 61 -8.113 4.768 -15.125 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -5.839 5.186 -14.866 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -6.544 6.652 -14.214 1.00 0.00 H new ATOM 945 N ASN A 62 -8.406 3.524 -12.202 1.00 0.00 N ATOM 946 CA ASN A 62 -8.442 2.295 -11.419 1.00 0.00 C ATOM 947 C ASN A 62 -9.744 1.536 -11.652 1.00 0.00 C ATOM 948 O ASN A 62 -10.771 1.843 -11.045 1.00 0.00 O ATOM 949 CB ASN A 62 -8.282 2.614 -9.932 1.00 0.00 C ATOM 950 CG ASN A 62 -8.621 1.432 -9.045 1.00 0.00 C ATOM 951 OD1 ASN A 62 -8.675 0.292 -9.505 1.00 0.00 O ATOM 952 ND2 ASN A 62 -8.849 1.700 -7.765 1.00 0.00 N ATOM 0 H ASN A 62 -8.890 4.312 -11.773 1.00 0.00 H new ATOM 0 HA ASN A 62 -7.615 1.663 -11.741 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -7.256 2.926 -9.739 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -8.925 3.455 -9.673 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -9.080 0.945 -7.119 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -8.793 2.661 -7.427 1.00 0.00 H new ATOM 959 N THR A 63 -9.695 0.544 -12.535 1.00 0.00 N ATOM 960 CA THR A 63 -10.871 -0.260 -12.849 1.00 0.00 C ATOM 961 C THR A 63 -10.897 -1.533 -12.010 1.00 0.00 C ATOM 962 O THR A 63 -11.113 -2.618 -12.590 1.00 0.00 O ATOM 963 CB THR A 63 -10.891 -0.613 -14.337 1.00 0.00 C ATOM 964 OG1 THR A 63 -9.608 -1.031 -14.771 1.00 0.00 O ATOM 965 CG2 THR A 63 -11.322 0.538 -15.220 1.00 0.00 C ATOM 966 OXT THR A 63 -10.701 -1.436 -10.781 1.00 0.00 O ATOM 0 H THR A 63 -8.853 0.277 -13.046 1.00 0.00 H new ATOM 0 HA THR A 63 -11.758 0.328 -12.612 1.00 0.00 H new ATOM 0 HB THR A 63 -11.622 -1.416 -14.433 1.00 0.00 H new ATOM 0 HG1 THR A 63 -9.642 -1.254 -15.725 1.00 0.00 H new ATOM 0 HG21 THR A 63 -11.314 0.220 -16.262 1.00 0.00 H new ATOM 0 HG22 THR A 63 -12.329 0.851 -14.944 1.00 0.00 H new ATOM 0 HG23 THR A 63 -10.634 1.373 -15.091 1.00 0.00 H new