USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 420 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 26 SER OG : rot 130:sc= -1.36 USER MOD Set 1.2: A 28 LYS NZ :NH3+ -159:sc= 0.235 (180deg=0.0889) USER MOD Set 2.1: A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 5 GLN : amide:sc= -2.49 X(o=-2.5,f=-2.9) USER MOD Single : A 1 LYS N :NH3+ 165:sc= -3.53! (180deg=-3.92!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= -0.278 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 44:sc= 1.32 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= -0.616 USER MOD Single : A 23 ASN : amide:sc= -0.116 X(o=-0.12,f=-0.31) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= -0.621 USER MOD Single : A 40 ASN :FLIP amide:sc= -0.21 F(o=-0.84,f=-0.21) USER MOD Single : A 41 SER OG : rot -25:sc= 0.551 USER MOD Single : A 42 ASN : amide:sc= -4.3 K(o=-4.3,f=-7.8!) USER MOD Single : A 43 ASN : amide:sc= 0.0842 K(o=0.084,f=-3.9) USER MOD Single : A 46 THR OG1 : rot -149:sc= 0.0718 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.393 K(o=-0.39,f=-1.8) USER MOD Single : A 58 SER OG : rot -156:sc= 0.692 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.363 1.487 -0.923 1.00 11.33 N ATOM 2 CA LYS A 1 0.886 0.242 -1.513 1.00 4.10 C ATOM 3 C LYS A 1 0.092 0.513 -2.787 1.00 24.11 C ATOM 4 O LYS A 1 -0.338 1.639 -3.035 1.00 45.55 O ATOM 5 CB LYS A 1 0.018 -0.522 -0.511 1.00 1.11 C ATOM 6 CG LYS A 1 -0.254 -1.961 -0.915 1.00 2.34 C ATOM 7 CD LYS A 1 -0.684 -2.802 0.275 1.00 14.13 C ATOM 8 CE LYS A 1 -2.199 -2.878 0.385 1.00 75.43 C ATOM 9 NZ LYS A 1 -2.631 -3.600 1.614 1.00 51.40 N ATOM 0 H1 LYS A 1 1.673 1.312 0.054 1.00 11.33 H new ATOM 0 H2 LYS A 1 2.163 1.851 -1.480 1.00 11.33 H new ATOM 0 H3 LYS A 1 0.594 2.188 -0.922 1.00 11.33 H new ATOM 0 HA LYS A 1 1.754 -0.365 -1.769 1.00 4.10 H new ATOM 0 HB2 LYS A 1 0.508 -0.513 0.462 1.00 1.11 H new ATOM 0 HB3 LYS A 1 -0.932 -0.000 -0.394 1.00 1.11 H new ATOM 0 HG2 LYS A 1 -1.032 -1.985 -1.679 1.00 2.34 H new ATOM 0 HG3 LYS A 1 0.643 -2.391 -1.360 1.00 2.34 H new ATOM 0 HD2 LYS A 1 -0.274 -3.807 0.178 1.00 14.13 H new ATOM 0 HD3 LYS A 1 -0.272 -2.377 1.190 1.00 14.13 H new ATOM 0 HE2 LYS A 1 -2.614 -1.870 0.392 1.00 75.43 H new ATOM 0 HE3 LYS A 1 -2.602 -3.383 -0.493 1.00 75.43 H new ATOM 0 HZ1 LYS A 1 -3.670 -3.630 1.652 1.00 51.40 H new ATOM 0 HZ2 LYS A 1 -2.257 -4.570 1.596 1.00 51.40 H new ATOM 0 HZ3 LYS A 1 -2.268 -3.104 2.453 1.00 51.40 H new ATOM 23 N LYS A 2 -0.100 -0.527 -3.591 1.00 31.31 N ATOM 24 CA LYS A 2 -0.845 -0.403 -4.838 1.00 60.32 C ATOM 25 C LYS A 2 -0.115 0.507 -5.820 1.00 4.51 C ATOM 26 O LYS A 2 -0.676 0.921 -6.835 1.00 23.21 O ATOM 27 CB LYS A 2 -2.248 0.143 -4.566 1.00 52.51 C ATOM 28 CG LYS A 2 -3.232 -0.119 -5.693 1.00 52.40 C ATOM 29 CD LYS A 2 -4.127 -1.308 -5.387 1.00 22.12 C ATOM 30 CE LYS A 2 -3.328 -2.600 -5.304 1.00 42.33 C ATOM 31 NZ LYS A 2 -4.165 -3.791 -5.616 1.00 54.22 N ATOM 0 H LYS A 2 0.250 -1.466 -3.401 1.00 31.31 H new ATOM 0 HA LYS A 2 -0.928 -1.395 -5.282 1.00 60.32 H new ATOM 0 HB2 LYS A 2 -2.631 -0.304 -3.649 1.00 52.51 H new ATOM 0 HB3 LYS A 2 -2.184 1.217 -4.394 1.00 52.51 H new ATOM 0 HG2 LYS A 2 -3.846 0.767 -5.855 1.00 52.40 H new ATOM 0 HG3 LYS A 2 -2.686 -0.302 -6.619 1.00 52.40 H new ATOM 0 HD2 LYS A 2 -4.648 -1.140 -4.444 1.00 22.12 H new ATOM 0 HD3 LYS A 2 -4.890 -1.399 -6.161 1.00 22.12 H new ATOM 0 HE2 LYS A 2 -2.489 -2.554 -5.999 1.00 42.33 H new ATOM 0 HE3 LYS A 2 -2.908 -2.703 -4.304 1.00 42.33 H new ATOM 0 HZ1 LYS A 2 -3.584 -4.651 -5.549 1.00 54.22 H new ATOM 0 HZ2 LYS A 2 -4.951 -3.850 -4.938 1.00 54.22 H new ATOM 0 HZ3 LYS A 2 -4.545 -3.705 -6.580 1.00 54.22 H new ATOM 45 N LYS A 3 1.141 0.816 -5.512 1.00 73.20 N ATOM 46 CA LYS A 3 1.950 1.675 -6.368 1.00 12.31 C ATOM 47 C LYS A 3 2.842 0.845 -7.285 1.00 3.02 C ATOM 48 O LYS A 3 3.428 1.365 -8.235 1.00 72.23 O ATOM 49 CB LYS A 3 2.808 2.615 -5.517 1.00 72.43 C ATOM 50 CG LYS A 3 2.009 3.699 -4.815 1.00 22.35 C ATOM 51 CD LYS A 3 2.134 3.593 -3.304 1.00 20.31 C ATOM 52 CE LYS A 3 0.950 4.238 -2.600 1.00 71.32 C ATOM 53 NZ LYS A 3 1.365 5.400 -1.768 1.00 5.34 N ATOM 0 H LYS A 3 1.620 0.484 -4.675 1.00 73.20 H new ATOM 0 HA LYS A 3 1.276 2.268 -6.986 1.00 12.31 H new ATOM 0 HB2 LYS A 3 3.343 2.029 -4.770 1.00 72.43 H new ATOM 0 HB3 LYS A 3 3.559 3.083 -6.153 1.00 72.43 H new ATOM 0 HG2 LYS A 3 2.357 4.679 -5.142 1.00 22.35 H new ATOM 0 HG3 LYS A 3 0.960 3.622 -5.101 1.00 22.35 H new ATOM 0 HD2 LYS A 3 2.202 2.544 -3.016 1.00 20.31 H new ATOM 0 HD3 LYS A 3 3.057 4.073 -2.980 1.00 20.31 H new ATOM 0 HE2 LYS A 3 0.221 4.564 -3.341 1.00 71.32 H new ATOM 0 HE3 LYS A 3 0.455 3.499 -1.970 1.00 71.32 H new ATOM 0 HZ1 LYS A 3 0.530 5.812 -1.305 1.00 5.34 H new ATOM 0 HZ2 LYS A 3 2.042 5.085 -1.044 1.00 5.34 H new ATOM 0 HZ3 LYS A 3 1.814 6.117 -2.373 1.00 5.34 H new ATOM 67 N CYS A 4 2.941 -0.448 -6.995 1.00 11.03 N ATOM 68 CA CYS A 4 3.761 -1.351 -7.793 1.00 51.02 C ATOM 69 C CYS A 4 2.964 -1.915 -8.966 1.00 63.31 C ATOM 70 O CYS A 4 3.420 -2.826 -9.657 1.00 32.54 O ATOM 71 CB CYS A 4 4.291 -2.494 -6.925 1.00 71.14 C ATOM 72 SG CYS A 4 3.073 -3.810 -6.603 1.00 54.44 S ATOM 0 H CYS A 4 2.463 -0.894 -6.212 1.00 11.03 H new ATOM 0 HA CYS A 4 4.604 -0.784 -8.188 1.00 51.02 H new ATOM 0 HB2 CYS A 4 5.163 -2.932 -7.412 1.00 71.14 H new ATOM 0 HB3 CYS A 4 4.629 -2.086 -5.973 1.00 71.14 H new ATOM 77 N GLN A 5 1.774 -1.367 -9.184 1.00 54.41 N ATOM 78 CA GLN A 5 0.914 -1.816 -10.273 1.00 12.42 C ATOM 79 C GLN A 5 0.045 -0.672 -10.788 1.00 24.44 C ATOM 80 O GLN A 5 -1.126 -0.556 -10.424 1.00 4.23 O ATOM 81 CB GLN A 5 0.030 -2.974 -9.808 1.00 33.10 C ATOM 82 CG GLN A 5 -0.284 -2.942 -8.321 1.00 4.42 C ATOM 83 CD GLN A 5 -1.408 -3.885 -7.940 1.00 42.15 C ATOM 84 OE1 GLN A 5 -1.243 -4.750 -7.080 1.00 71.53 O ATOM 85 NE2 GLN A 5 -2.560 -3.722 -8.581 1.00 24.31 N ATOM 0 H GLN A 5 1.383 -0.611 -8.621 1.00 54.41 H new ATOM 0 HA GLN A 5 1.551 -2.159 -11.088 1.00 12.42 H new ATOM 0 HB2 GLN A 5 -0.905 -2.954 -10.369 1.00 33.10 H new ATOM 0 HB3 GLN A 5 0.525 -3.916 -10.046 1.00 33.10 H new ATOM 0 HG2 GLN A 5 0.612 -3.205 -7.759 1.00 4.42 H new ATOM 0 HG3 GLN A 5 -0.554 -1.926 -8.033 1.00 4.42 H new ATOM 0 HE21 GLN A 5 -2.652 -2.992 -9.287 1.00 24.31 H new ATOM 0 HE22 GLN A 5 -3.353 -4.327 -8.367 1.00 24.31 H new ATOM 94 N LEU A 6 0.626 0.169 -11.636 1.00 1.35 N ATOM 95 CA LEU A 6 -0.095 1.305 -12.201 1.00 22.42 C ATOM 96 C LEU A 6 -0.144 1.216 -13.723 1.00 23.53 C ATOM 97 O LEU A 6 0.761 0.685 -14.367 1.00 70.34 O ATOM 98 CB LEU A 6 0.567 2.617 -11.776 1.00 60.23 C ATOM 99 CG LEU A 6 0.110 3.197 -10.438 1.00 33.14 C ATOM 100 CD1 LEU A 6 -1.187 3.974 -10.607 1.00 63.34 C ATOM 101 CD2 LEU A 6 -0.061 2.090 -9.407 1.00 43.21 C ATOM 0 H LEU A 6 1.594 0.086 -11.948 1.00 1.35 H new ATOM 0 HA LEU A 6 -1.116 1.281 -11.821 1.00 22.42 H new ATOM 0 HB2 LEU A 6 1.645 2.459 -11.732 1.00 60.23 H new ATOM 0 HB3 LEU A 6 0.385 3.360 -12.552 1.00 60.23 H new ATOM 0 HG LEU A 6 0.877 3.884 -10.081 1.00 33.14 H new ATOM 0 HD11 LEU A 6 -1.496 4.379 -9.644 1.00 63.34 H new ATOM 0 HD12 LEU A 6 -1.032 4.791 -11.312 1.00 63.34 H new ATOM 0 HD13 LEU A 6 -1.963 3.309 -10.987 1.00 63.34 H new ATOM 0 HD21 LEU A 6 -0.387 2.521 -8.461 1.00 43.21 H new ATOM 0 HD22 LEU A 6 -0.808 1.378 -9.758 1.00 43.21 H new ATOM 0 HD23 LEU A 6 0.890 1.576 -9.264 1.00 43.21 H new ATOM 113 N PRO A 7 -1.224 1.749 -14.313 1.00 22.24 N ATOM 114 CA PRO A 7 -1.415 1.744 -15.766 1.00 13.41 C ATOM 115 C PRO A 7 -0.443 2.676 -16.482 1.00 13.25 C ATOM 116 O PRO A 7 0.533 3.141 -15.893 1.00 51.11 O ATOM 117 CB PRO A 7 -2.854 2.240 -15.936 1.00 22.43 C ATOM 118 CG PRO A 7 -3.123 3.049 -14.714 1.00 24.52 C ATOM 119 CD PRO A 7 -2.341 2.398 -13.606 1.00 71.22 C ATOM 0 HA PRO A 7 -1.235 0.759 -16.197 1.00 13.41 H new ATOM 0 HB2 PRO A 7 -2.962 2.840 -16.840 1.00 22.43 H new ATOM 0 HB3 PRO A 7 -3.552 1.407 -16.021 1.00 22.43 H new ATOM 0 HG2 PRO A 7 -2.812 4.084 -14.855 1.00 24.52 H new ATOM 0 HG3 PRO A 7 -4.188 3.065 -14.483 1.00 24.52 H new ATOM 0 HD2 PRO A 7 -1.986 3.130 -12.881 1.00 71.22 H new ATOM 0 HD3 PRO A 7 -2.945 1.674 -13.059 1.00 71.22 H new ATOM 127 N SER A 8 -0.717 2.945 -17.754 1.00 40.41 N ATOM 128 CA SER A 8 0.136 3.820 -18.551 1.00 72.50 C ATOM 129 C SER A 8 -0.394 5.250 -18.543 1.00 12.21 C ATOM 130 O SER A 8 -1.553 5.493 -18.205 1.00 21.32 O ATOM 131 CB SER A 8 0.227 3.305 -19.989 1.00 50.51 C ATOM 132 OG SER A 8 0.550 4.354 -20.886 1.00 13.00 O ATOM 0 H SER A 8 -1.522 2.570 -18.255 1.00 40.41 H new ATOM 0 HA SER A 8 1.132 3.818 -18.108 1.00 72.50 H new ATOM 0 HB2 SER A 8 0.984 2.523 -20.051 1.00 50.51 H new ATOM 0 HB3 SER A 8 -0.722 2.854 -20.278 1.00 50.51 H new ATOM 0 HG SER A 8 0.604 4.000 -21.798 1.00 13.00 H new ATOM 138 N ASP A 9 0.463 6.194 -18.918 1.00 34.34 N ATOM 139 CA ASP A 9 0.082 7.601 -18.955 1.00 71.11 C ATOM 140 C ASP A 9 1.121 8.425 -19.710 1.00 34.13 C ATOM 141 O ASP A 9 1.378 9.580 -19.371 1.00 13.14 O ATOM 142 CB ASP A 9 -0.085 8.144 -17.535 1.00 43.21 C ATOM 143 CG ASP A 9 -0.919 9.409 -17.493 1.00 41.45 C ATOM 144 OD1 ASP A 9 -1.265 9.927 -18.576 1.00 33.04 O ATOM 145 OD2 ASP A 9 -1.225 9.883 -16.379 1.00 24.43 O ATOM 0 H ASP A 9 1.426 6.010 -19.200 1.00 34.34 H new ATOM 0 HA ASP A 9 -0.870 7.681 -19.480 1.00 71.11 H new ATOM 0 HB2 ASP A 9 -0.553 7.383 -16.911 1.00 43.21 H new ATOM 0 HB3 ASP A 9 0.898 8.346 -17.108 1.00 43.21 H new ATOM 150 N VAL A 10 1.716 7.823 -20.734 1.00 72.53 N ATOM 151 CA VAL A 10 2.727 8.500 -21.537 1.00 53.22 C ATOM 152 C VAL A 10 2.250 9.882 -21.969 1.00 10.42 C ATOM 153 O VAL A 10 2.988 10.862 -21.876 1.00 41.21 O ATOM 154 CB VAL A 10 3.091 7.681 -22.789 1.00 60.35 C ATOM 155 CG1 VAL A 10 1.838 7.311 -23.569 1.00 43.42 C ATOM 156 CG2 VAL A 10 4.066 8.452 -23.666 1.00 2.44 C ATOM 0 H VAL A 10 1.515 6.867 -21.027 1.00 72.53 H new ATOM 0 HA VAL A 10 3.612 8.603 -20.910 1.00 53.22 H new ATOM 0 HB VAL A 10 3.577 6.759 -22.469 1.00 60.35 H new ATOM 0 HG11 VAL A 10 2.116 6.733 -24.450 1.00 43.42 H new ATOM 0 HG12 VAL A 10 1.179 6.716 -22.937 1.00 43.42 H new ATOM 0 HG13 VAL A 10 1.321 8.219 -23.879 1.00 43.42 H new ATOM 0 HG21 VAL A 10 4.312 7.858 -24.546 1.00 2.44 H new ATOM 0 HG22 VAL A 10 3.610 9.391 -23.978 1.00 2.44 H new ATOM 0 HG23 VAL A 10 4.976 8.660 -23.103 1.00 2.44 H new ATOM 166 N GLY A 11 1.009 9.954 -22.441 1.00 61.22 N ATOM 167 CA GLY A 11 0.454 11.221 -22.880 1.00 61.10 C ATOM 168 C GLY A 11 1.351 11.934 -23.872 1.00 71.05 C ATOM 169 O GLY A 11 2.163 11.305 -24.551 1.00 21.30 O ATOM 0 H GLY A 11 0.378 9.157 -22.527 1.00 61.22 H new ATOM 0 HA2 GLY A 11 -0.521 11.049 -23.335 1.00 61.10 H new ATOM 0 HA3 GLY A 11 0.293 11.863 -22.014 1.00 61.10 H new ATOM 173 N LYS A 12 1.204 13.252 -23.960 1.00 32.41 N ATOM 174 CA LYS A 12 2.006 14.052 -24.877 1.00 2.41 C ATOM 175 C LYS A 12 2.862 15.059 -24.114 1.00 55.24 C ATOM 176 O LYS A 12 2.545 15.426 -22.984 1.00 4.44 O ATOM 177 CB LYS A 12 1.103 14.785 -25.872 1.00 34.34 C ATOM 178 CG LYS A 12 -0.264 15.133 -25.309 1.00 15.20 C ATOM 179 CD LYS A 12 -1.276 14.033 -25.580 1.00 73.44 C ATOM 180 CE LYS A 12 -2.673 14.437 -25.134 1.00 51.24 C ATOM 181 NZ LYS A 12 -3.316 15.370 -26.101 1.00 62.45 N ATOM 0 H LYS A 12 0.536 13.789 -23.407 1.00 32.41 H new ATOM 0 HA LYS A 12 2.667 13.379 -25.423 1.00 2.41 H new ATOM 0 HB2 LYS A 12 1.599 15.701 -26.193 1.00 34.34 H new ATOM 0 HB3 LYS A 12 0.974 14.164 -26.759 1.00 34.34 H new ATOM 0 HG2 LYS A 12 -0.184 15.299 -24.235 1.00 15.20 H new ATOM 0 HG3 LYS A 12 -0.613 16.066 -25.750 1.00 15.20 H new ATOM 0 HD2 LYS A 12 -1.286 13.801 -26.645 1.00 73.44 H new ATOM 0 HD3 LYS A 12 -0.975 13.124 -25.059 1.00 73.44 H new ATOM 0 HE2 LYS A 12 -3.291 13.546 -25.024 1.00 51.24 H new ATOM 0 HE3 LYS A 12 -2.619 14.911 -24.154 1.00 51.24 H new ATOM 0 HZ1 LYS A 12 -4.266 15.622 -25.761 1.00 62.45 H new ATOM 0 HZ2 LYS A 12 -2.740 16.232 -26.188 1.00 62.45 H new ATOM 0 HZ3 LYS A 12 -3.391 14.909 -27.030 1.00 62.45 H new ATOM 195 N GLY A 13 3.946 15.503 -24.742 1.00 43.23 N ATOM 196 CA GLY A 13 4.829 16.465 -24.108 1.00 22.50 C ATOM 197 C GLY A 13 6.072 16.741 -24.930 1.00 63.43 C ATOM 198 O GLY A 13 6.124 16.421 -26.118 1.00 40.33 O ATOM 0 H GLY A 13 4.229 15.214 -25.678 1.00 43.23 H new ATOM 0 HA2 GLY A 13 4.289 17.398 -23.947 1.00 22.50 H new ATOM 0 HA3 GLY A 13 5.122 16.093 -23.126 1.00 22.50 H new ATOM 202 N LYS A 14 7.077 17.337 -24.298 1.00 42.54 N ATOM 203 CA LYS A 14 8.327 17.658 -24.978 1.00 73.22 C ATOM 204 C LYS A 14 9.333 16.520 -24.832 1.00 53.51 C ATOM 205 O LYS A 14 10.302 16.436 -25.585 1.00 42.43 O ATOM 206 CB LYS A 14 8.919 18.952 -24.417 1.00 4.22 C ATOM 207 CG LYS A 14 7.971 20.136 -24.488 1.00 12.43 C ATOM 208 CD LYS A 14 7.126 20.250 -23.230 1.00 10.21 C ATOM 209 CE LYS A 14 6.350 21.558 -23.196 1.00 4.21 C ATOM 210 NZ LYS A 14 7.133 22.651 -22.554 1.00 60.43 N ATOM 0 H LYS A 14 7.051 17.608 -23.315 1.00 42.54 H new ATOM 0 HA LYS A 14 8.111 17.795 -26.038 1.00 73.22 H new ATOM 0 HB2 LYS A 14 9.207 18.790 -23.378 1.00 4.22 H new ATOM 0 HB3 LYS A 14 9.829 19.193 -24.966 1.00 4.22 H new ATOM 0 HG2 LYS A 14 8.543 21.053 -24.628 1.00 12.43 H new ATOM 0 HG3 LYS A 14 7.320 20.031 -25.356 1.00 12.43 H new ATOM 0 HD2 LYS A 14 6.431 19.412 -23.180 1.00 10.21 H new ATOM 0 HD3 LYS A 14 7.768 20.184 -22.352 1.00 10.21 H new ATOM 0 HE2 LYS A 14 6.085 21.850 -24.212 1.00 4.21 H new ATOM 0 HE3 LYS A 14 5.416 21.412 -22.653 1.00 4.21 H new ATOM 0 HZ1 LYS A 14 6.570 23.525 -22.550 1.00 60.43 H new ATOM 0 HZ2 LYS A 14 7.364 22.384 -21.576 1.00 60.43 H new ATOM 0 HZ3 LYS A 14 8.012 22.808 -23.087 1.00 60.43 H new ATOM 224 N ALA A 15 9.094 15.647 -23.859 1.00 62.13 N ATOM 225 CA ALA A 15 9.977 14.513 -23.617 1.00 65.15 C ATOM 226 C ALA A 15 9.413 13.237 -24.232 1.00 30.40 C ATOM 227 O ALA A 15 8.314 13.237 -24.787 1.00 63.20 O ATOM 228 CB ALA A 15 10.202 14.328 -22.124 1.00 73.30 C ATOM 0 H ALA A 15 8.296 15.703 -23.226 1.00 62.13 H new ATOM 0 HA ALA A 15 10.935 14.722 -24.094 1.00 65.15 H new ATOM 0 HB1 ALA A 15 10.863 13.478 -21.958 1.00 73.30 H new ATOM 0 HB2 ALA A 15 10.657 15.228 -21.710 1.00 73.30 H new ATOM 0 HB3 ALA A 15 9.247 14.146 -21.632 1.00 73.30 H new ATOM 234 N SER A 16 10.172 12.150 -24.130 1.00 11.14 N ATOM 235 CA SER A 16 9.749 10.868 -24.680 1.00 32.43 C ATOM 236 C SER A 16 10.745 9.769 -24.324 1.00 24.43 C ATOM 237 O SER A 16 11.346 9.150 -25.203 1.00 53.31 O ATOM 238 CB SER A 16 9.600 10.964 -26.199 1.00 43.52 C ATOM 239 OG SER A 16 8.581 10.099 -26.668 1.00 70.12 O ATOM 0 H SER A 16 11.083 12.132 -23.671 1.00 11.14 H new ATOM 0 HA SER A 16 8.783 10.615 -24.243 1.00 32.43 H new ATOM 0 HB2 SER A 16 9.367 11.991 -26.480 1.00 43.52 H new ATOM 0 HB3 SER A 16 10.546 10.709 -26.677 1.00 43.52 H new ATOM 0 HG SER A 16 8.505 10.181 -27.642 1.00 70.12 H new ATOM 245 N PHE A 17 10.916 9.531 -23.028 1.00 23.25 N ATOM 246 CA PHE A 17 11.841 8.507 -22.553 1.00 55.34 C ATOM 247 C PHE A 17 11.083 7.298 -22.014 1.00 74.44 C ATOM 248 O PHE A 17 10.069 7.439 -21.329 1.00 51.45 O ATOM 249 CB PHE A 17 12.753 9.078 -21.465 1.00 55.14 C ATOM 250 CG PHE A 17 12.018 9.869 -20.421 1.00 75.12 C ATOM 251 CD1 PHE A 17 11.714 11.205 -20.631 1.00 24.44 C ATOM 252 CD2 PHE A 17 11.630 9.277 -19.230 1.00 23.31 C ATOM 253 CE1 PHE A 17 11.038 11.935 -19.672 1.00 12.11 C ATOM 254 CE2 PHE A 17 10.953 10.002 -18.268 1.00 2.02 C ATOM 255 CZ PHE A 17 10.658 11.333 -18.488 1.00 53.15 C ATOM 0 H PHE A 17 10.426 10.033 -22.287 1.00 23.25 H new ATOM 0 HA PHE A 17 12.451 8.185 -23.397 1.00 55.34 H new ATOM 0 HB2 PHE A 17 13.285 8.259 -20.981 1.00 55.14 H new ATOM 0 HB3 PHE A 17 13.505 9.716 -21.930 1.00 55.14 H new ATOM 0 HD1 PHE A 17 12.009 11.681 -21.555 1.00 24.44 H new ATOM 0 HD2 PHE A 17 11.859 8.237 -19.051 1.00 23.31 H new ATOM 0 HE1 PHE A 17 10.807 12.975 -19.848 1.00 12.11 H new ATOM 0 HE2 PHE A 17 10.655 9.528 -17.345 1.00 2.02 H new ATOM 0 HZ PHE A 17 10.131 11.902 -17.736 1.00 53.15 H new ATOM 265 N THR A 18 11.581 6.106 -22.329 1.00 61.01 N ATOM 266 CA THR A 18 10.952 4.871 -21.879 1.00 54.00 C ATOM 267 C THR A 18 11.435 4.484 -20.486 1.00 73.51 C ATOM 268 O THR A 18 12.625 4.571 -20.185 1.00 63.22 O ATOM 269 CB THR A 18 11.235 3.709 -22.850 1.00 44.51 C ATOM 270 OG1 THR A 18 10.480 2.555 -22.467 1.00 53.02 O ATOM 271 CG2 THR A 18 12.718 3.369 -22.867 1.00 71.53 C ATOM 0 H THR A 18 12.419 5.970 -22.895 1.00 61.01 H new ATOM 0 HA THR A 18 9.878 5.056 -21.850 1.00 54.00 H new ATOM 0 HB THR A 18 10.938 4.020 -23.851 1.00 44.51 H new ATOM 0 HG1 THR A 18 9.567 2.824 -22.234 1.00 53.02 H new ATOM 0 HG21 THR A 18 12.895 2.546 -23.559 1.00 71.53 H new ATOM 0 HG22 THR A 18 13.288 4.241 -23.187 1.00 71.53 H new ATOM 0 HG23 THR A 18 13.036 3.076 -21.866 1.00 71.53 H new ATOM 279 N ARG A 19 10.504 4.055 -19.640 1.00 72.30 N ATOM 280 CA ARG A 19 10.836 3.654 -18.278 1.00 55.11 C ATOM 281 C ARG A 19 10.237 2.289 -17.952 1.00 12.02 C ATOM 282 O ARG A 19 9.446 1.746 -18.724 1.00 23.01 O ATOM 283 CB ARG A 19 10.329 4.697 -17.280 1.00 24.35 C ATOM 284 CG ARG A 19 10.870 6.095 -17.532 1.00 74.23 C ATOM 285 CD ARG A 19 11.220 6.800 -16.232 1.00 1.24 C ATOM 286 NE ARG A 19 10.141 7.671 -15.774 1.00 1.45 N ATOM 287 CZ ARG A 19 10.318 8.674 -14.920 1.00 21.20 C ATOM 288 NH1 ARG A 19 11.525 8.930 -14.435 1.00 11.43 N ATOM 289 NH2 ARG A 19 9.287 9.422 -14.551 1.00 15.24 N ATOM 0 H ARG A 19 9.514 3.976 -19.874 1.00 72.30 H new ATOM 0 HA ARG A 19 11.921 3.583 -18.200 1.00 55.11 H new ATOM 0 HB2 ARG A 19 9.240 4.726 -17.319 1.00 24.35 H new ATOM 0 HB3 ARG A 19 10.604 4.387 -16.272 1.00 24.35 H new ATOM 0 HG2 ARG A 19 11.756 6.035 -18.164 1.00 74.23 H new ATOM 0 HG3 ARG A 19 10.129 6.680 -18.076 1.00 74.23 H new ATOM 0 HD2 ARG A 19 11.437 6.058 -15.464 1.00 1.24 H new ATOM 0 HD3 ARG A 19 12.127 7.389 -16.372 1.00 1.24 H new ATOM 0 HE ARG A 19 9.200 7.500 -16.129 1.00 1.45 H new ATOM 0 HH11 ARG A 19 12.320 8.357 -14.717 1.00 11.43 H new ATOM 0 HH12 ARG A 19 11.659 9.700 -13.780 1.00 11.43 H new ATOM 0 HH21 ARG A 19 8.357 9.228 -14.923 1.00 15.24 H new ATOM 0 HH22 ARG A 19 9.424 10.191 -13.896 1.00 15.24 H new ATOM 303 N TYR A 20 10.619 1.740 -16.804 1.00 43.22 N ATOM 304 CA TYR A 20 10.123 0.438 -16.377 1.00 71.51 C ATOM 305 C TYR A 20 9.048 0.589 -15.305 1.00 23.22 C ATOM 306 O TYR A 20 9.128 1.471 -14.449 1.00 64.25 O ATOM 307 CB TYR A 20 11.272 -0.420 -15.846 1.00 24.44 C ATOM 308 CG TYR A 20 12.026 -1.161 -16.927 1.00 53.03 C ATOM 309 CD1 TYR A 20 12.995 -0.520 -17.689 1.00 23.21 C ATOM 310 CD2 TYR A 20 11.767 -2.501 -17.189 1.00 3.24 C ATOM 311 CE1 TYR A 20 13.686 -1.192 -18.679 1.00 32.52 C ATOM 312 CE2 TYR A 20 12.454 -3.181 -18.175 1.00 72.44 C ATOM 313 CZ TYR A 20 13.412 -2.523 -18.918 1.00 12.01 C ATOM 314 OH TYR A 20 14.097 -3.197 -19.903 1.00 32.02 O ATOM 0 H TYR A 20 11.271 2.177 -16.153 1.00 43.22 H new ATOM 0 HA TYR A 20 9.680 -0.055 -17.242 1.00 71.51 H new ATOM 0 HB2 TYR A 20 11.968 0.218 -15.301 1.00 24.44 H new ATOM 0 HB3 TYR A 20 10.875 -1.142 -15.132 1.00 24.44 H new ATOM 0 HD1 TYR A 20 13.212 0.522 -17.504 1.00 23.21 H new ATOM 0 HD2 TYR A 20 11.016 -3.019 -16.612 1.00 3.24 H new ATOM 0 HE1 TYR A 20 14.436 -0.679 -19.262 1.00 32.52 H new ATOM 0 HE2 TYR A 20 12.242 -4.223 -18.364 1.00 72.44 H new ATOM 0 HH TYR A 20 13.785 -4.125 -19.942 1.00 32.02 H new ATOM 324 N TYR A 21 8.044 -0.278 -15.357 1.00 74.53 N ATOM 325 CA TYR A 21 6.951 -0.242 -14.393 1.00 10.35 C ATOM 326 C TYR A 21 6.456 -1.650 -14.076 1.00 4.23 C ATOM 327 O TYR A 21 6.255 -2.466 -14.975 1.00 33.31 O ATOM 328 CB TYR A 21 5.797 0.607 -14.929 1.00 3.40 C ATOM 329 CG TYR A 21 5.075 -0.022 -16.098 1.00 74.42 C ATOM 330 CD1 TYR A 21 5.656 -0.062 -17.360 1.00 22.34 C ATOM 331 CD2 TYR A 21 3.810 -0.577 -15.942 1.00 42.42 C ATOM 332 CE1 TYR A 21 4.999 -0.636 -18.431 1.00 65.11 C ATOM 333 CE2 TYR A 21 3.147 -1.154 -17.008 1.00 12.35 C ATOM 334 CZ TYR A 21 3.745 -1.181 -18.250 1.00 3.21 C ATOM 335 OH TYR A 21 3.087 -1.754 -19.314 1.00 41.51 O ATOM 0 H TYR A 21 7.964 -1.015 -16.057 1.00 74.53 H new ATOM 0 HA TYR A 21 7.327 0.207 -13.474 1.00 10.35 H new ATOM 0 HB2 TYR A 21 5.083 0.784 -14.125 1.00 3.40 H new ATOM 0 HB3 TYR A 21 6.183 1.580 -15.232 1.00 3.40 H new ATOM 0 HD1 TYR A 21 6.638 0.363 -17.506 1.00 22.34 H new ATOM 0 HD2 TYR A 21 3.337 -0.557 -14.971 1.00 42.42 H new ATOM 0 HE1 TYR A 21 5.465 -0.658 -19.405 1.00 65.11 H new ATOM 0 HE2 TYR A 21 2.165 -1.582 -16.869 1.00 12.35 H new ATOM 0 HH TYR A 21 2.216 -2.091 -19.017 1.00 41.51 H new ATOM 345 N TYR A 22 6.263 -1.926 -12.791 1.00 35.20 N ATOM 346 CA TYR A 22 5.793 -3.235 -12.353 1.00 62.53 C ATOM 347 C TYR A 22 4.272 -3.323 -12.432 1.00 61.32 C ATOM 348 O TYR A 22 3.569 -2.346 -12.178 1.00 70.40 O ATOM 349 CB TYR A 22 6.258 -3.515 -10.923 1.00 72.21 C ATOM 350 CG TYR A 22 6.191 -4.976 -10.539 1.00 73.14 C ATOM 351 CD1 TYR A 22 4.977 -5.578 -10.230 1.00 21.11 C ATOM 352 CD2 TYR A 22 7.340 -5.754 -10.485 1.00 64.22 C ATOM 353 CE1 TYR A 22 4.911 -6.912 -9.878 1.00 71.41 C ATOM 354 CE2 TYR A 22 7.283 -7.090 -10.136 1.00 4.51 C ATOM 355 CZ TYR A 22 6.067 -7.664 -9.833 1.00 55.00 C ATOM 356 OH TYR A 22 6.006 -8.993 -9.483 1.00 72.42 O ATOM 0 H TYR A 22 6.425 -1.261 -12.035 1.00 35.20 H new ATOM 0 HA TYR A 22 6.217 -3.986 -13.019 1.00 62.53 H new ATOM 0 HB2 TYR A 22 7.284 -3.165 -10.808 1.00 72.21 H new ATOM 0 HB3 TYR A 22 5.645 -2.938 -10.231 1.00 72.21 H new ATOM 0 HD1 TYR A 22 4.070 -4.993 -10.266 1.00 21.11 H new ATOM 0 HD2 TYR A 22 8.295 -5.307 -10.720 1.00 64.22 H new ATOM 0 HE1 TYR A 22 3.960 -7.364 -9.639 1.00 71.41 H new ATOM 0 HE2 TYR A 22 8.186 -7.681 -10.101 1.00 4.51 H new ATOM 0 HH TYR A 22 6.907 -9.378 -9.501 1.00 72.42 H new ATOM 366 N ASN A 23 3.772 -4.503 -12.786 1.00 54.41 N ATOM 367 CA ASN A 23 2.334 -4.720 -12.899 1.00 31.02 C ATOM 368 C ASN A 23 1.918 -5.995 -12.172 1.00 30.30 C ATOM 369 O ASN A 23 2.652 -6.983 -12.162 1.00 41.30 O ATOM 370 CB ASN A 23 1.923 -4.801 -14.370 1.00 63.34 C ATOM 371 CG ASN A 23 3.042 -5.317 -15.255 1.00 73.22 C ATOM 372 OD1 ASN A 23 3.961 -4.578 -15.607 1.00 52.34 O ATOM 373 ND2 ASN A 23 2.968 -6.592 -15.619 1.00 31.21 N ATOM 0 H ASN A 23 4.341 -5.322 -12.999 1.00 54.41 H new ATOM 0 HA ASN A 23 1.827 -3.875 -12.433 1.00 31.02 H new ATOM 0 HB2 ASN A 23 1.056 -5.455 -14.467 1.00 63.34 H new ATOM 0 HB3 ASN A 23 1.617 -3.813 -14.714 1.00 63.34 H new ATOM 0 HD21 ASN A 23 3.692 -6.995 -16.214 1.00 31.21 H new ATOM 0 HD22 ASN A 23 2.188 -7.168 -15.303 1.00 31.21 H new ATOM 380 N GLU A 24 0.735 -5.965 -11.565 1.00 63.45 N ATOM 381 CA GLU A 24 0.222 -7.119 -10.836 1.00 63.22 C ATOM 382 C GLU A 24 -0.516 -8.071 -11.773 1.00 51.22 C ATOM 383 O GLU A 24 -0.261 -8.095 -12.977 1.00 1.44 O ATOM 384 CB GLU A 24 -0.712 -6.666 -9.712 1.00 43.12 C ATOM 385 CG GLU A 24 -0.506 -7.419 -8.409 1.00 21.13 C ATOM 386 CD GLU A 24 0.877 -7.206 -7.824 1.00 70.31 C ATOM 387 OE1 GLU A 24 1.816 -7.913 -8.247 1.00 14.04 O ATOM 388 OE2 GLU A 24 1.020 -6.332 -6.944 1.00 31.14 O ATOM 0 H GLU A 24 0.115 -5.155 -11.564 1.00 63.45 H new ATOM 0 HA GLU A 24 1.070 -7.649 -10.403 1.00 63.22 H new ATOM 0 HB2 GLU A 24 -0.563 -5.601 -9.534 1.00 43.12 H new ATOM 0 HB3 GLU A 24 -1.745 -6.793 -10.036 1.00 43.12 H new ATOM 0 HG2 GLU A 24 -1.256 -7.098 -7.686 1.00 21.13 H new ATOM 0 HG3 GLU A 24 -0.664 -8.484 -8.580 1.00 21.13 H new ATOM 395 N GLU A 25 -1.432 -8.854 -11.211 1.00 3.41 N ATOM 396 CA GLU A 25 -2.206 -9.808 -11.996 1.00 2.01 C ATOM 397 C GLU A 25 -1.308 -10.908 -12.554 1.00 61.24 C ATOM 398 O GLU A 25 -1.730 -11.702 -13.395 1.00 52.45 O ATOM 399 CB GLU A 25 -2.928 -9.094 -13.140 1.00 40.14 C ATOM 400 CG GLU A 25 -4.351 -9.579 -13.359 1.00 13.24 C ATOM 401 CD GLU A 25 -4.831 -9.358 -14.780 1.00 15.21 C ATOM 402 OE1 GLU A 25 -3.999 -9.444 -15.707 1.00 21.21 O ATOM 403 OE2 GLU A 25 -6.039 -9.098 -14.965 1.00 63.43 O ATOM 0 H GLU A 25 -1.656 -8.846 -10.216 1.00 3.41 H new ATOM 0 HA GLU A 25 -2.946 -10.265 -11.339 1.00 2.01 H new ATOM 0 HB2 GLU A 25 -2.946 -8.024 -12.935 1.00 40.14 H new ATOM 0 HB3 GLU A 25 -2.360 -9.233 -14.060 1.00 40.14 H new ATOM 0 HG2 GLU A 25 -4.409 -10.641 -13.121 1.00 13.24 H new ATOM 0 HG3 GLU A 25 -5.018 -9.061 -12.670 1.00 13.24 H new ATOM 410 N SER A 26 -0.067 -10.949 -12.080 1.00 42.54 N ATOM 411 CA SER A 26 0.893 -11.948 -12.535 1.00 11.12 C ATOM 412 C SER A 26 2.275 -11.682 -11.945 1.00 35.24 C ATOM 413 O SER A 26 3.080 -12.598 -11.785 1.00 22.04 O ATOM 414 CB SER A 26 0.971 -11.953 -14.063 1.00 31.23 C ATOM 415 OG SER A 26 2.168 -12.565 -14.510 1.00 43.11 O ATOM 0 H SER A 26 0.297 -10.302 -11.381 1.00 42.54 H new ATOM 0 HA SER A 26 0.553 -12.925 -12.192 1.00 11.12 H new ATOM 0 HB2 SER A 26 0.112 -12.485 -14.472 1.00 31.23 H new ATOM 0 HB3 SER A 26 0.920 -10.930 -14.436 1.00 31.23 H new ATOM 0 HG SER A 26 1.957 -13.238 -15.190 1.00 43.11 H new ATOM 421 N GLY A 27 2.541 -10.420 -11.623 1.00 10.14 N ATOM 422 CA GLY A 27 3.825 -10.055 -11.054 1.00 2.40 C ATOM 423 C GLY A 27 4.927 -10.008 -12.093 1.00 65.54 C ATOM 424 O GLY A 27 5.938 -10.700 -11.969 1.00 63.30 O ATOM 0 H GLY A 27 1.890 -9.644 -11.746 1.00 10.14 H new ATOM 0 HA2 GLY A 27 3.742 -9.081 -10.573 1.00 2.40 H new ATOM 0 HA3 GLY A 27 4.092 -10.772 -10.278 1.00 2.40 H new ATOM 428 N LYS A 28 4.733 -9.192 -13.124 1.00 22.23 N ATOM 429 CA LYS A 28 5.718 -9.058 -14.190 1.00 41.23 C ATOM 430 C LYS A 28 6.115 -7.598 -14.384 1.00 0.34 C ATOM 431 O LYS A 28 5.444 -6.691 -13.891 1.00 15.30 O ATOM 432 CB LYS A 28 5.163 -9.624 -15.499 1.00 61.13 C ATOM 433 CG LYS A 28 4.422 -10.939 -15.327 1.00 43.25 C ATOM 434 CD LYS A 28 5.344 -12.036 -14.822 1.00 71.34 C ATOM 435 CE LYS A 28 4.859 -13.413 -15.252 1.00 3.40 C ATOM 436 NZ LYS A 28 4.496 -14.262 -14.084 1.00 60.22 N ATOM 0 H LYS A 28 3.902 -8.613 -13.243 1.00 22.23 H new ATOM 0 HA LYS A 28 6.605 -9.623 -13.904 1.00 41.23 H new ATOM 0 HB2 LYS A 28 4.489 -8.892 -15.945 1.00 61.13 H new ATOM 0 HB3 LYS A 28 5.985 -9.769 -16.200 1.00 61.13 H new ATOM 0 HG2 LYS A 28 3.598 -10.804 -14.627 1.00 43.25 H new ATOM 0 HG3 LYS A 28 3.985 -11.239 -16.280 1.00 43.25 H new ATOM 0 HD2 LYS A 28 6.352 -11.869 -15.202 1.00 71.34 H new ATOM 0 HD3 LYS A 28 5.402 -11.992 -13.734 1.00 71.34 H new ATOM 0 HE2 LYS A 28 3.994 -13.306 -15.906 1.00 3.40 H new ATOM 0 HE3 LYS A 28 5.638 -13.908 -15.833 1.00 3.40 H new ATOM 0 HZ1 LYS A 28 4.516 -15.264 -14.363 1.00 60.22 H new ATOM 0 HZ2 LYS A 28 5.177 -14.103 -13.314 1.00 60.22 H new ATOM 0 HZ3 LYS A 28 3.541 -14.013 -13.757 1.00 60.22 H new ATOM 450 N CYS A 29 7.209 -7.377 -15.105 1.00 22.23 N ATOM 451 CA CYS A 29 7.695 -6.028 -15.365 1.00 3.45 C ATOM 452 C CYS A 29 7.510 -5.656 -16.833 1.00 11.11 C ATOM 453 O CYS A 29 7.606 -6.508 -17.715 1.00 42.25 O ATOM 454 CB CYS A 29 9.172 -5.912 -14.980 1.00 73.13 C ATOM 455 SG CYS A 29 9.461 -5.705 -13.194 1.00 21.43 S ATOM 0 H CYS A 29 7.776 -8.116 -15.520 1.00 22.23 H new ATOM 0 HA CYS A 29 7.112 -5.336 -14.757 1.00 3.45 H new ATOM 0 HB2 CYS A 29 9.696 -6.805 -15.321 1.00 73.13 H new ATOM 0 HB3 CYS A 29 9.609 -5.065 -15.508 1.00 73.13 H new ATOM 460 N GLU A 30 7.244 -4.378 -17.085 1.00 72.01 N ATOM 461 CA GLU A 30 7.044 -3.894 -18.446 1.00 65.22 C ATOM 462 C GLU A 30 7.746 -2.555 -18.656 1.00 32.22 C ATOM 463 O GLU A 30 8.424 -2.049 -17.761 1.00 65.32 O ATOM 464 CB GLU A 30 5.551 -3.753 -18.747 1.00 50.33 C ATOM 465 CG GLU A 30 4.884 -5.059 -19.145 1.00 12.24 C ATOM 466 CD GLU A 30 4.902 -5.291 -20.643 1.00 13.20 C ATOM 467 OE1 GLU A 30 5.979 -5.138 -21.255 1.00 4.22 O ATOM 468 OE2 GLU A 30 3.837 -5.626 -21.204 1.00 1.15 O ATOM 0 H GLU A 30 7.162 -3.660 -16.365 1.00 72.01 H new ATOM 0 HA GLU A 30 7.477 -4.623 -19.131 1.00 65.22 H new ATOM 0 HB2 GLU A 30 5.048 -3.351 -17.867 1.00 50.33 H new ATOM 0 HB3 GLU A 30 5.418 -3.027 -19.549 1.00 50.33 H new ATOM 0 HG2 GLU A 30 5.389 -5.887 -18.647 1.00 12.24 H new ATOM 0 HG3 GLU A 30 3.852 -5.057 -18.794 1.00 12.24 H new ATOM 475 N THR A 31 7.578 -1.985 -19.845 1.00 74.41 N ATOM 476 CA THR A 31 8.195 -0.707 -20.174 1.00 52.13 C ATOM 477 C THR A 31 7.230 0.187 -20.944 1.00 40.45 C ATOM 478 O THR A 31 6.495 -0.280 -21.815 1.00 43.20 O ATOM 479 CB THR A 31 9.475 -0.899 -21.008 1.00 64.43 C ATOM 480 OG1 THR A 31 9.190 -1.686 -22.170 1.00 33.40 O ATOM 481 CG2 THR A 31 10.561 -1.577 -20.185 1.00 53.41 C ATOM 0 H THR A 31 7.019 -2.389 -20.597 1.00 74.41 H new ATOM 0 HA THR A 31 8.454 -0.229 -19.229 1.00 52.13 H new ATOM 0 HB THR A 31 9.833 0.084 -21.314 1.00 64.43 H new ATOM 0 HG1 THR A 31 10.009 -1.802 -22.696 1.00 33.40 H new ATOM 0 HG21 THR A 31 11.455 -1.702 -20.795 1.00 53.41 H new ATOM 0 HG22 THR A 31 10.797 -0.962 -19.317 1.00 53.41 H new ATOM 0 HG23 THR A 31 10.209 -2.554 -19.853 1.00 53.41 H new ATOM 489 N PHE A 32 7.237 1.476 -20.619 1.00 61.13 N ATOM 490 CA PHE A 32 6.362 2.436 -21.281 1.00 53.21 C ATOM 491 C PHE A 32 7.128 3.700 -21.660 1.00 3.15 C ATOM 492 O PHE A 32 8.357 3.738 -21.588 1.00 10.33 O ATOM 493 CB PHE A 32 5.183 2.794 -20.373 1.00 71.45 C ATOM 494 CG PHE A 32 5.566 3.656 -19.205 1.00 40.10 C ATOM 495 CD1 PHE A 32 6.423 3.179 -18.226 1.00 73.02 C ATOM 496 CD2 PHE A 32 5.069 4.944 -19.085 1.00 70.13 C ATOM 497 CE1 PHE A 32 6.778 3.970 -17.150 1.00 14.22 C ATOM 498 CE2 PHE A 32 5.421 5.740 -18.011 1.00 74.25 C ATOM 499 CZ PHE A 32 6.275 5.252 -17.042 1.00 31.01 C ATOM 0 H PHE A 32 7.839 1.879 -19.901 1.00 61.13 H new ATOM 0 HA PHE A 32 5.983 1.975 -22.193 1.00 53.21 H new ATOM 0 HB2 PHE A 32 4.425 3.310 -20.962 1.00 71.45 H new ATOM 0 HB3 PHE A 32 4.728 1.875 -20.003 1.00 71.45 H new ATOM 0 HD1 PHE A 32 6.818 2.177 -18.305 1.00 73.02 H new ATOM 0 HD2 PHE A 32 4.399 5.330 -19.839 1.00 70.13 H new ATOM 0 HE1 PHE A 32 7.448 3.586 -16.395 1.00 14.22 H new ATOM 0 HE2 PHE A 32 5.028 6.743 -17.930 1.00 74.25 H new ATOM 0 HZ PHE A 32 6.549 5.872 -16.201 1.00 31.01 H new ATOM 509 N ILE A 33 6.394 4.732 -22.063 1.00 22.51 N ATOM 510 CA ILE A 33 7.004 5.997 -22.452 1.00 61.21 C ATOM 511 C ILE A 33 6.535 7.134 -21.551 1.00 35.31 C ATOM 512 O ILE A 33 5.382 7.162 -21.119 1.00 20.55 O ATOM 513 CB ILE A 33 6.682 6.351 -23.916 1.00 34.50 C ATOM 514 CG1 ILE A 33 7.201 5.259 -24.854 1.00 31.44 C ATOM 515 CG2 ILE A 33 7.284 7.699 -24.280 1.00 51.40 C ATOM 516 CD1 ILE A 33 6.677 5.377 -26.268 1.00 1.22 C ATOM 0 H ILE A 33 5.376 4.717 -22.129 1.00 22.51 H new ATOM 0 HA ILE A 33 8.082 5.873 -22.345 1.00 61.21 H new ATOM 0 HB ILE A 33 5.600 6.416 -24.029 1.00 34.50 H new ATOM 0 HG12 ILE A 33 8.290 5.297 -24.875 1.00 31.44 H new ATOM 0 HG13 ILE A 33 6.923 4.284 -24.452 1.00 31.44 H new ATOM 0 HG21 ILE A 33 7.048 7.935 -25.318 1.00 51.40 H new ATOM 0 HG22 ILE A 33 6.871 8.470 -23.629 1.00 51.40 H new ATOM 0 HG23 ILE A 33 8.366 7.660 -24.154 1.00 51.40 H new ATOM 0 HD11 ILE A 33 7.086 4.570 -26.876 1.00 1.22 H new ATOM 0 HD12 ILE A 33 5.589 5.309 -26.260 1.00 1.22 H new ATOM 0 HD13 ILE A 33 6.977 6.337 -26.688 1.00 1.22 H new ATOM 528 N TYR A 34 7.434 8.071 -21.273 1.00 31.21 N ATOM 529 CA TYR A 34 7.112 9.211 -20.422 1.00 63.35 C ATOM 530 C TYR A 34 7.727 10.493 -20.975 1.00 0.13 C ATOM 531 O TYR A 34 8.817 10.477 -21.545 1.00 0.11 O ATOM 532 CB TYR A 34 7.610 8.966 -18.997 1.00 15.43 C ATOM 533 CG TYR A 34 6.953 9.857 -17.966 1.00 24.33 C ATOM 534 CD1 TYR A 34 5.576 10.043 -17.956 1.00 5.22 C ATOM 535 CD2 TYR A 34 7.710 10.512 -17.002 1.00 40.13 C ATOM 536 CE1 TYR A 34 4.972 10.856 -17.016 1.00 45.22 C ATOM 537 CE2 TYR A 34 7.115 11.326 -16.058 1.00 75.21 C ATOM 538 CZ TYR A 34 5.746 11.495 -16.069 1.00 73.12 C ATOM 539 OH TYR A 34 5.149 12.306 -15.131 1.00 72.32 O ATOM 0 H TYR A 34 8.392 8.064 -21.624 1.00 31.21 H new ATOM 0 HA TYR A 34 6.028 9.327 -20.406 1.00 63.35 H new ATOM 0 HB2 TYR A 34 7.431 7.924 -18.732 1.00 15.43 H new ATOM 0 HB3 TYR A 34 8.688 9.122 -18.966 1.00 15.43 H new ATOM 0 HD1 TYR A 34 4.968 9.544 -18.695 1.00 5.22 H new ATOM 0 HD2 TYR A 34 8.782 10.382 -16.991 1.00 40.13 H new ATOM 0 HE1 TYR A 34 3.900 10.991 -17.022 1.00 45.22 H new ATOM 0 HE2 TYR A 34 7.718 11.827 -15.315 1.00 75.21 H new ATOM 0 HH TYR A 34 5.834 12.679 -14.538 1.00 72.32 H new ATOM 549 N GLY A 35 7.018 11.605 -20.800 1.00 63.50 N ATOM 550 CA GLY A 35 7.509 12.881 -21.285 1.00 50.13 C ATOM 551 C GLY A 35 6.389 13.863 -21.568 1.00 4.11 C ATOM 552 O GLY A 35 5.918 13.969 -22.699 1.00 43.54 O ATOM 0 H GLY A 35 6.113 11.644 -20.331 1.00 63.50 H new ATOM 0 HA2 GLY A 35 8.187 13.310 -20.547 1.00 50.13 H new ATOM 0 HA3 GLY A 35 8.088 12.722 -22.195 1.00 50.13 H new ATOM 556 N GLY A 36 5.960 14.583 -20.535 1.00 63.43 N ATOM 557 CA GLY A 36 4.891 15.550 -20.698 1.00 71.14 C ATOM 558 C GLY A 36 3.948 15.578 -19.512 1.00 23.24 C ATOM 559 O GLY A 36 4.201 16.270 -18.525 1.00 73.21 O ATOM 0 H GLY A 36 6.334 14.513 -19.589 1.00 63.43 H new ATOM 0 HA2 GLY A 36 5.321 16.542 -20.840 1.00 71.14 H new ATOM 0 HA3 GLY A 36 4.327 15.315 -21.601 1.00 71.14 H new ATOM 563 N VAL A 37 2.857 14.825 -19.607 1.00 22.55 N ATOM 564 CA VAL A 37 1.873 14.766 -18.533 1.00 32.14 C ATOM 565 C VAL A 37 2.342 13.853 -17.406 1.00 24.41 C ATOM 566 O VAL A 37 3.301 13.097 -17.563 1.00 53.34 O ATOM 567 CB VAL A 37 0.509 14.268 -19.048 1.00 2.14 C ATOM 568 CG1 VAL A 37 -0.610 14.724 -18.124 1.00 4.34 C ATOM 569 CG2 VAL A 37 0.268 14.752 -20.470 1.00 3.15 C ATOM 0 H VAL A 37 2.632 14.247 -20.417 1.00 22.55 H new ATOM 0 HA VAL A 37 1.761 15.781 -18.151 1.00 32.14 H new ATOM 0 HB VAL A 37 0.519 13.178 -19.056 1.00 2.14 H new ATOM 0 HG11 VAL A 37 -1.566 14.363 -18.504 1.00 4.34 H new ATOM 0 HG12 VAL A 37 -0.442 14.323 -17.124 1.00 4.34 H new ATOM 0 HG13 VAL A 37 -0.625 15.813 -18.081 1.00 4.34 H new ATOM 0 HG21 VAL A 37 -0.700 14.391 -20.818 1.00 3.15 H new ATOM 0 HG22 VAL A 37 0.278 15.842 -20.490 1.00 3.15 H new ATOM 0 HG23 VAL A 37 1.053 14.370 -21.122 1.00 3.15 H new ATOM 579 N GLY A 38 1.660 13.927 -16.267 1.00 53.03 N ATOM 580 CA GLY A 38 2.021 13.101 -15.130 1.00 44.31 C ATOM 581 C GLY A 38 2.024 11.623 -15.465 1.00 24.14 C ATOM 582 O GLY A 38 1.282 11.175 -16.337 1.00 54.20 O ATOM 0 H GLY A 38 0.863 14.545 -16.112 1.00 53.03 H new ATOM 0 HA2 GLY A 38 3.009 13.391 -14.773 1.00 44.31 H new ATOM 0 HA3 GLY A 38 1.321 13.284 -14.315 1.00 44.31 H new ATOM 586 N GLY A 39 2.865 10.862 -14.770 1.00 32.03 N ATOM 587 CA GLY A 39 2.947 9.434 -15.014 1.00 20.24 C ATOM 588 C GLY A 39 2.672 8.616 -13.767 1.00 63.13 C ATOM 589 O GLY A 39 2.576 9.161 -12.668 1.00 74.54 O ATOM 0 H GLY A 39 3.490 11.209 -14.043 1.00 32.03 H new ATOM 0 HA2 GLY A 39 2.232 9.159 -15.790 1.00 20.24 H new ATOM 0 HA3 GLY A 39 3.939 9.190 -15.394 1.00 20.24 H new ATOM 593 N ASN A 40 2.544 7.304 -13.938 1.00 45.14 N ATOM 594 CA ASN A 40 2.277 6.410 -12.818 1.00 74.31 C ATOM 595 C ASN A 40 3.319 6.587 -11.719 1.00 5.53 C ATOM 596 O ASN A 40 4.222 7.417 -11.833 1.00 70.32 O ATOM 597 CB ASN A 40 2.262 4.955 -13.292 1.00 51.00 C ATOM 598 CG ASN A 40 3.244 4.705 -14.420 1.00 72.43 C ATOM 599 OD1 ASN A 40 2.765 4.808 -15.655 1.00 75.24 O flip ATOM 600 ND2 ASN A 40 4.419 4.422 -14.184 1.00 23.13 N flip ATOM 0 H ASN A 40 2.621 6.837 -14.841 1.00 45.14 H new ATOM 0 HA ASN A 40 1.298 6.663 -12.410 1.00 74.31 H new ATOM 0 HB2 ASN A 40 2.501 4.300 -12.454 1.00 51.00 H new ATOM 0 HB3 ASN A 40 1.257 4.694 -13.624 1.00 51.00 H new ATOM 0 HD21 ASN A 40 4.743 4.354 -13.219 1.00 23.13 H new ATOM 0 HD22 ASN A 40 5.068 4.256 -14.953 1.00 23.13 H new ATOM 607 N SER A 41 3.189 5.802 -10.654 1.00 53.50 N ATOM 608 CA SER A 41 4.117 5.875 -9.532 1.00 65.02 C ATOM 609 C SER A 41 5.232 4.844 -9.682 1.00 71.21 C ATOM 610 O SER A 41 6.180 4.820 -8.898 1.00 51.24 O ATOM 611 CB SER A 41 3.375 5.652 -8.213 1.00 43.41 C ATOM 612 OG SER A 41 4.276 5.625 -7.119 1.00 40.34 O ATOM 0 H SER A 41 2.450 5.108 -10.545 1.00 53.50 H new ATOM 0 HA SER A 41 4.563 6.870 -9.526 1.00 65.02 H new ATOM 0 HB2 SER A 41 2.643 6.446 -8.065 1.00 43.41 H new ATOM 0 HB3 SER A 41 2.823 4.713 -8.257 1.00 43.41 H new ATOM 0 HG SER A 41 5.165 5.359 -7.434 1.00 40.34 H new ATOM 618 N ASN A 42 5.109 3.993 -10.695 1.00 64.54 N ATOM 619 CA ASN A 42 6.105 2.958 -10.949 1.00 65.11 C ATOM 620 C ASN A 42 7.206 3.476 -11.870 1.00 10.21 C ATOM 621 O ASN A 42 8.201 2.793 -12.110 1.00 55.45 O ATOM 622 CB ASN A 42 5.444 1.725 -11.570 1.00 3.45 C ATOM 623 CG ASN A 42 5.579 0.494 -10.694 1.00 45.52 C ATOM 624 OD1 ASN A 42 4.592 -0.171 -10.383 1.00 33.10 O ATOM 625 ND2 ASN A 42 6.807 0.186 -10.292 1.00 41.35 N ATOM 0 H ASN A 42 4.330 3.999 -11.353 1.00 64.54 H new ATOM 0 HA ASN A 42 6.554 2.680 -9.995 1.00 65.11 H new ATOM 0 HB2 ASN A 42 4.388 1.931 -11.743 1.00 3.45 H new ATOM 0 HB3 ASN A 42 5.893 1.526 -12.543 1.00 3.45 H new ATOM 0 HD21 ASN A 42 6.960 -0.631 -9.701 1.00 41.35 H new ATOM 0 HD22 ASN A 42 7.597 0.766 -10.574 1.00 41.35 H new ATOM 632 N ASN A 43 7.020 4.689 -12.381 1.00 73.33 N ATOM 633 CA ASN A 43 7.997 5.299 -13.276 1.00 15.33 C ATOM 634 C ASN A 43 9.399 5.229 -12.679 1.00 51.10 C ATOM 635 O ASN A 43 9.609 5.579 -11.517 1.00 62.34 O ATOM 636 CB ASN A 43 7.622 6.756 -13.556 1.00 73.01 C ATOM 637 CG ASN A 43 7.924 7.667 -12.382 1.00 34.12 C ATOM 638 OD1 ASN A 43 9.075 8.031 -12.145 1.00 4.34 O ATOM 639 ND2 ASN A 43 6.887 8.039 -11.640 1.00 51.11 N ATOM 0 H ASN A 43 6.202 5.268 -12.191 1.00 73.33 H new ATOM 0 HA ASN A 43 7.992 4.743 -14.213 1.00 15.33 H new ATOM 0 HB2 ASN A 43 8.166 7.106 -14.433 1.00 73.01 H new ATOM 0 HB3 ASN A 43 6.560 6.816 -13.795 1.00 73.01 H new ATOM 0 HD21 ASN A 43 7.028 8.651 -10.836 1.00 51.11 H new ATOM 0 HD22 ASN A 43 5.949 7.713 -11.874 1.00 51.11 H new ATOM 646 N PHE A 44 10.356 4.775 -13.482 1.00 54.50 N ATOM 647 CA PHE A 44 11.738 4.659 -13.034 1.00 24.11 C ATOM 648 C PHE A 44 12.661 4.314 -14.199 1.00 73.35 C ATOM 649 O PHE A 44 12.379 3.404 -14.981 1.00 21.13 O ATOM 650 CB PHE A 44 11.855 3.592 -11.943 1.00 41.13 C ATOM 651 CG PHE A 44 12.152 4.155 -10.583 1.00 13.41 C ATOM 652 CD1 PHE A 44 13.386 4.721 -10.307 1.00 11.42 C ATOM 653 CD2 PHE A 44 11.196 4.119 -9.580 1.00 23.50 C ATOM 654 CE1 PHE A 44 13.662 5.241 -9.056 1.00 51.11 C ATOM 655 CE2 PHE A 44 11.466 4.637 -8.328 1.00 5.03 C ATOM 656 CZ PHE A 44 12.701 5.198 -8.065 1.00 21.20 C ATOM 0 H PHE A 44 10.199 4.482 -14.446 1.00 54.50 H new ATOM 0 HA PHE A 44 12.043 5.622 -12.625 1.00 24.11 H new ATOM 0 HB2 PHE A 44 10.924 3.026 -11.898 1.00 41.13 H new ATOM 0 HB3 PHE A 44 12.642 2.889 -12.216 1.00 41.13 H new ATOM 0 HD1 PHE A 44 14.141 4.756 -11.078 1.00 11.42 H new ATOM 0 HD2 PHE A 44 10.229 3.681 -9.779 1.00 23.50 H new ATOM 0 HE1 PHE A 44 14.628 5.680 -8.854 1.00 51.11 H new ATOM 0 HE2 PHE A 44 10.712 4.603 -7.555 1.00 5.03 H new ATOM 0 HZ PHE A 44 12.914 5.602 -7.086 1.00 21.20 H new ATOM 666 N LEU A 45 13.763 5.047 -14.311 1.00 31.32 N ATOM 667 CA LEU A 45 14.728 4.820 -15.381 1.00 71.31 C ATOM 668 C LEU A 45 15.539 3.554 -15.124 1.00 21.15 C ATOM 669 O LEU A 45 16.420 3.197 -15.907 1.00 12.11 O ATOM 670 CB LEU A 45 15.665 6.022 -15.513 1.00 72.42 C ATOM 671 CG LEU A 45 15.007 7.399 -15.423 1.00 33.14 C ATOM 672 CD1 LEU A 45 15.135 7.960 -14.015 1.00 11.11 C ATOM 673 CD2 LEU A 45 15.622 8.352 -16.437 1.00 22.12 C ATOM 0 H LEU A 45 14.011 5.804 -13.674 1.00 31.32 H new ATOM 0 HA LEU A 45 14.177 4.693 -16.313 1.00 71.31 H new ATOM 0 HB2 LEU A 45 16.424 5.953 -14.734 1.00 72.42 H new ATOM 0 HB3 LEU A 45 16.182 5.951 -16.470 1.00 72.42 H new ATOM 0 HG LEU A 45 13.947 7.290 -15.654 1.00 33.14 H new ATOM 0 HD11 LEU A 45 14.661 8.941 -13.970 1.00 11.11 H new ATOM 0 HD12 LEU A 45 14.646 7.288 -13.310 1.00 11.11 H new ATOM 0 HD13 LEU A 45 16.189 8.054 -13.755 1.00 11.11 H new ATOM 0 HD21 LEU A 45 15.141 9.327 -16.358 1.00 22.12 H new ATOM 0 HD22 LEU A 45 16.689 8.456 -16.238 1.00 22.12 H new ATOM 0 HD23 LEU A 45 15.478 7.956 -17.442 1.00 22.12 H new ATOM 685 N THR A 46 15.235 2.877 -14.021 1.00 22.53 N ATOM 686 CA THR A 46 15.935 1.650 -13.660 1.00 32.10 C ATOM 687 C THR A 46 15.228 0.426 -14.230 1.00 71.34 C ATOM 688 O THR A 46 14.185 0.542 -14.875 1.00 23.22 O ATOM 689 CB THR A 46 16.049 1.497 -12.131 1.00 71.05 C ATOM 690 OG1 THR A 46 15.074 2.321 -11.483 1.00 20.04 O ATOM 691 CG2 THR A 46 17.442 1.877 -11.652 1.00 54.11 C ATOM 0 H THR A 46 14.509 3.158 -13.362 1.00 22.53 H new ATOM 0 HA THR A 46 16.936 1.720 -14.086 1.00 32.10 H new ATOM 0 HB THR A 46 15.868 0.453 -11.877 1.00 71.05 H new ATOM 0 HG1 THR A 46 15.421 2.618 -10.616 1.00 20.04 H new ATOM 0 HG21 THR A 46 17.499 1.761 -10.570 1.00 54.11 H new ATOM 0 HG22 THR A 46 18.179 1.228 -12.126 1.00 54.11 H new ATOM 0 HG23 THR A 46 17.648 2.914 -11.917 1.00 54.11 H new ATOM 699 N LYS A 47 15.801 -0.748 -13.989 1.00 61.53 N ATOM 700 CA LYS A 47 15.225 -1.996 -14.477 1.00 63.11 C ATOM 701 C LYS A 47 14.903 -2.936 -13.320 1.00 12.34 C ATOM 702 O LYS A 47 13.736 -3.190 -13.022 1.00 63.11 O ATOM 703 CB LYS A 47 16.188 -2.680 -15.450 1.00 62.11 C ATOM 704 CG LYS A 47 15.501 -3.620 -16.426 1.00 24.03 C ATOM 705 CD LYS A 47 15.520 -5.054 -15.925 1.00 30.51 C ATOM 706 CE LYS A 47 16.702 -5.827 -16.490 1.00 71.05 C ATOM 707 NZ LYS A 47 16.326 -6.609 -17.701 1.00 15.23 N ATOM 0 H LYS A 47 16.665 -0.862 -13.458 1.00 61.53 H new ATOM 0 HA LYS A 47 14.298 -1.759 -14.999 1.00 63.11 H new ATOM 0 HB2 LYS A 47 16.727 -1.917 -16.012 1.00 62.11 H new ATOM 0 HB3 LYS A 47 16.930 -3.240 -14.881 1.00 62.11 H new ATOM 0 HG2 LYS A 47 14.470 -3.300 -16.577 1.00 24.03 H new ATOM 0 HG3 LYS A 47 15.997 -3.566 -17.395 1.00 24.03 H new ATOM 0 HD2 LYS A 47 15.568 -5.059 -14.836 1.00 30.51 H new ATOM 0 HD3 LYS A 47 14.591 -5.551 -16.206 1.00 30.51 H new ATOM 0 HE2 LYS A 47 17.504 -5.132 -16.741 1.00 71.05 H new ATOM 0 HE3 LYS A 47 17.092 -6.502 -15.728 1.00 71.05 H new ATOM 0 HZ1 LYS A 47 17.159 -7.121 -18.056 1.00 15.23 H new ATOM 0 HZ2 LYS A 47 15.579 -7.290 -17.456 1.00 15.23 H new ATOM 0 HZ3 LYS A 47 15.978 -5.962 -18.437 1.00 15.23 H new ATOM 721 N GLU A 48 15.944 -3.447 -12.670 1.00 42.42 N ATOM 722 CA GLU A 48 15.770 -4.357 -11.545 1.00 31.41 C ATOM 723 C GLU A 48 14.878 -3.735 -10.474 1.00 45.11 C ATOM 724 O GLU A 48 14.050 -4.415 -9.868 1.00 62.13 O ATOM 725 CB GLU A 48 17.128 -4.726 -10.943 1.00 14.40 C ATOM 726 CG GLU A 48 17.544 -6.162 -11.213 1.00 40.43 C ATOM 727 CD GLU A 48 18.380 -6.747 -10.092 1.00 65.33 C ATOM 728 OE1 GLU A 48 17.809 -7.063 -9.028 1.00 5.44 O ATOM 729 OE2 GLU A 48 19.607 -6.891 -10.281 1.00 12.44 O ATOM 0 H GLU A 48 16.916 -3.246 -12.904 1.00 42.42 H new ATOM 0 HA GLU A 48 15.287 -5.262 -11.915 1.00 31.41 H new ATOM 0 HB2 GLU A 48 17.888 -4.055 -11.344 1.00 14.40 H new ATOM 0 HB3 GLU A 48 17.095 -4.563 -9.866 1.00 14.40 H new ATOM 0 HG2 GLU A 48 16.653 -6.774 -11.354 1.00 40.43 H new ATOM 0 HG3 GLU A 48 18.110 -6.204 -12.143 1.00 40.43 H new ATOM 736 N ASP A 49 15.055 -2.438 -10.246 1.00 62.24 N ATOM 737 CA ASP A 49 14.267 -1.723 -9.249 1.00 44.44 C ATOM 738 C ASP A 49 12.779 -2.010 -9.424 1.00 25.42 C ATOM 739 O ASP A 49 12.023 -2.034 -8.453 1.00 32.24 O ATOM 740 CB ASP A 49 14.524 -0.218 -9.350 1.00 34.13 C ATOM 741 CG ASP A 49 15.813 0.196 -8.668 1.00 14.43 C ATOM 742 OD1 ASP A 49 16.499 -0.685 -8.110 1.00 22.32 O ATOM 743 OD2 ASP A 49 16.135 1.402 -8.692 1.00 42.35 O ATOM 0 H ASP A 49 15.737 -1.861 -10.738 1.00 62.24 H new ATOM 0 HA ASP A 49 14.572 -2.071 -8.262 1.00 44.44 H new ATOM 0 HB2 ASP A 49 14.563 0.071 -10.400 1.00 34.13 H new ATOM 0 HB3 ASP A 49 13.690 0.321 -8.901 1.00 34.13 H new ATOM 748 N CYS A 50 12.366 -2.228 -10.668 1.00 11.32 N ATOM 749 CA CYS A 50 10.969 -2.512 -10.971 1.00 34.41 C ATOM 750 C CYS A 50 10.399 -3.539 -9.996 1.00 14.42 C ATOM 751 O CYS A 50 9.381 -3.296 -9.346 1.00 41.12 O ATOM 752 CB CYS A 50 10.830 -3.025 -12.406 1.00 4.51 C ATOM 753 SG CYS A 50 9.172 -3.658 -12.813 1.00 34.23 S ATOM 0 H CYS A 50 12.980 -2.213 -11.483 1.00 11.32 H new ATOM 0 HA CYS A 50 10.405 -1.585 -10.867 1.00 34.41 H new ATOM 0 HB2 CYS A 50 11.078 -2.217 -13.095 1.00 4.51 H new ATOM 0 HB3 CYS A 50 11.560 -3.818 -12.569 1.00 4.51 H new ATOM 758 N CYS A 51 11.062 -4.686 -9.899 1.00 12.04 N ATOM 759 CA CYS A 51 10.623 -5.750 -9.004 1.00 32.01 C ATOM 760 C CYS A 51 10.571 -5.260 -7.560 1.00 2.33 C ATOM 761 O CYS A 51 9.659 -5.604 -6.809 1.00 35.13 O ATOM 762 CB CYS A 51 11.560 -6.955 -9.112 1.00 11.42 C ATOM 763 SG CYS A 51 11.259 -8.245 -7.862 1.00 31.13 S ATOM 0 H CYS A 51 11.906 -4.903 -10.429 1.00 12.04 H new ATOM 0 HA CYS A 51 9.619 -6.051 -9.303 1.00 32.01 H new ATOM 0 HB2 CYS A 51 11.457 -7.394 -10.104 1.00 11.42 H new ATOM 0 HB3 CYS A 51 12.590 -6.610 -9.022 1.00 11.42 H new ATOM 768 N ARG A 52 11.557 -4.454 -7.179 1.00 11.22 N ATOM 769 CA ARG A 52 11.625 -3.917 -5.825 1.00 53.31 C ATOM 770 C ARG A 52 10.350 -3.153 -5.479 1.00 11.03 C ATOM 771 O ARG A 52 9.850 -3.237 -4.357 1.00 64.24 O ATOM 772 CB ARG A 52 12.839 -2.997 -5.679 1.00 34.24 C ATOM 773 CG ARG A 52 13.609 -3.207 -4.385 1.00 51.02 C ATOM 774 CD ARG A 52 12.706 -3.063 -3.170 1.00 24.03 C ATOM 775 NE ARG A 52 13.457 -2.700 -1.971 1.00 21.44 N ATOM 776 CZ ARG A 52 13.872 -1.466 -1.709 1.00 10.05 C ATOM 777 NH1 ARG A 52 13.610 -0.481 -2.557 1.00 22.04 N ATOM 778 NH2 ARG A 52 14.550 -1.215 -0.596 1.00 11.31 N ATOM 0 H ARG A 52 12.319 -4.159 -7.789 1.00 11.22 H new ATOM 0 HA ARG A 52 11.726 -4.753 -5.134 1.00 53.31 H new ATOM 0 HB2 ARG A 52 13.511 -3.159 -6.522 1.00 34.24 H new ATOM 0 HB3 ARG A 52 12.507 -1.960 -5.730 1.00 34.24 H new ATOM 0 HG2 ARG A 52 14.063 -4.198 -4.387 1.00 51.02 H new ATOM 0 HG3 ARG A 52 14.422 -2.484 -4.323 1.00 51.02 H new ATOM 0 HD2 ARG A 52 11.950 -2.303 -3.368 1.00 24.03 H new ATOM 0 HD3 ARG A 52 12.178 -4.001 -2.997 1.00 24.03 H new ATOM 0 HE ARG A 52 13.675 -3.435 -1.298 1.00 21.44 H new ATOM 0 HH11 ARG A 52 13.089 -0.670 -3.413 1.00 22.04 H new ATOM 0 HH12 ARG A 52 13.930 0.466 -2.353 1.00 22.04 H new ATOM 0 HH21 ARG A 52 14.753 -1.970 0.059 1.00 11.31 H new ATOM 0 HH22 ARG A 52 14.868 -0.267 -0.396 1.00 11.31 H new ATOM 792 N GLU A 53 9.830 -2.408 -6.449 1.00 61.15 N ATOM 793 CA GLU A 53 8.615 -1.629 -6.246 1.00 14.32 C ATOM 794 C GLU A 53 7.482 -2.512 -5.729 1.00 4.30 C ATOM 795 O GLU A 53 6.644 -2.069 -4.944 1.00 34.04 O ATOM 796 CB GLU A 53 8.192 -0.951 -7.551 1.00 3.32 C ATOM 797 CG GLU A 53 8.470 0.543 -7.578 1.00 74.02 C ATOM 798 CD GLU A 53 9.238 0.971 -8.813 1.00 41.22 C ATOM 799 OE1 GLU A 53 10.290 0.362 -9.099 1.00 1.42 O ATOM 800 OE2 GLU A 53 8.786 1.916 -9.494 1.00 64.44 O ATOM 0 H GLU A 53 10.231 -2.328 -7.383 1.00 61.15 H new ATOM 0 HA GLU A 53 8.826 -0.864 -5.499 1.00 14.32 H new ATOM 0 HB2 GLU A 53 8.714 -1.424 -8.383 1.00 3.32 H new ATOM 0 HB3 GLU A 53 7.126 -1.117 -7.708 1.00 3.32 H new ATOM 0 HG2 GLU A 53 7.525 1.085 -7.536 1.00 74.02 H new ATOM 0 HG3 GLU A 53 9.036 0.820 -6.689 1.00 74.02 H new ATOM 807 N CYS A 54 7.465 -3.763 -6.176 1.00 12.02 N ATOM 808 CA CYS A 54 6.436 -4.709 -5.761 1.00 24.31 C ATOM 809 C CYS A 54 7.011 -5.755 -4.810 1.00 23.02 C ATOM 810 O CYS A 54 6.274 -6.539 -4.213 1.00 55.41 O ATOM 811 CB CYS A 54 5.824 -5.397 -6.983 1.00 32.04 C ATOM 812 SG CYS A 54 4.004 -5.473 -6.959 1.00 12.54 S ATOM 0 H CYS A 54 8.152 -4.145 -6.826 1.00 12.02 H new ATOM 0 HA CYS A 54 5.658 -4.155 -5.236 1.00 24.31 H new ATOM 0 HB2 CYS A 54 6.143 -4.869 -7.882 1.00 32.04 H new ATOM 0 HB3 CYS A 54 6.219 -6.411 -7.052 1.00 32.04 H new ATOM 817 N ALA A 55 8.333 -5.760 -4.674 1.00 23.00 N ATOM 818 CA ALA A 55 9.007 -6.707 -3.794 1.00 43.14 C ATOM 819 C ALA A 55 8.643 -6.456 -2.335 1.00 52.11 C ATOM 820 O ALA A 55 8.914 -7.285 -1.467 1.00 44.02 O ATOM 821 CB ALA A 55 10.514 -6.624 -3.986 1.00 25.24 C ATOM 0 H ALA A 55 8.959 -5.119 -5.162 1.00 23.00 H new ATOM 0 HA ALA A 55 8.673 -7.711 -4.057 1.00 43.14 H new ATOM 0 HB1 ALA A 55 11.005 -7.336 -3.323 1.00 25.24 H new ATOM 0 HB2 ALA A 55 10.763 -6.860 -5.021 1.00 25.24 H new ATOM 0 HB3 ALA A 55 10.856 -5.616 -3.752 1.00 25.24 H new ATOM 827 N GLN A 56 8.027 -5.307 -2.073 1.00 23.41 N ATOM 828 CA GLN A 56 7.627 -4.948 -0.718 1.00 4.34 C ATOM 829 C GLN A 56 6.400 -5.742 -0.283 1.00 52.14 C ATOM 830 O GLN A 56 6.145 -5.908 0.909 1.00 43.03 O ATOM 831 CB GLN A 56 7.337 -3.448 -0.630 1.00 32.51 C ATOM 832 CG GLN A 56 8.416 -2.582 -1.259 1.00 11.24 C ATOM 833 CD GLN A 56 9.801 -2.903 -0.734 1.00 45.20 C ATOM 834 OE1 GLN A 56 10.505 -3.751 -1.284 1.00 11.12 O ATOM 835 NE2 GLN A 56 10.202 -2.225 0.335 1.00 13.23 N ATOM 0 H GLN A 56 7.795 -4.610 -2.781 1.00 23.41 H new ATOM 0 HA GLN A 56 8.450 -5.192 -0.047 1.00 4.34 H new ATOM 0 HB2 GLN A 56 6.385 -3.241 -1.120 1.00 32.51 H new ATOM 0 HB3 GLN A 56 7.224 -3.169 0.418 1.00 32.51 H new ATOM 0 HG2 GLN A 56 8.401 -2.718 -2.340 1.00 11.24 H new ATOM 0 HG3 GLN A 56 8.193 -1.533 -1.066 1.00 11.24 H new ATOM 0 HE21 GLN A 56 9.586 -1.531 0.759 1.00 13.23 H new ATOM 0 HE22 GLN A 56 11.126 -2.398 0.732 1.00 13.23 H new ATOM 844 N GLY A 57 5.641 -6.231 -1.260 1.00 1.40 N ATOM 845 CA GLY A 57 4.449 -7.001 -0.958 1.00 71.02 C ATOM 846 C GLY A 57 3.944 -7.781 -2.156 1.00 11.30 C ATOM 847 O GLY A 57 2.744 -7.805 -2.429 1.00 12.54 O ATOM 0 H GLY A 57 5.831 -6.107 -2.255 1.00 1.40 H new ATOM 0 HA2 GLY A 57 4.663 -7.692 -0.143 1.00 71.02 H new ATOM 0 HA3 GLY A 57 3.665 -6.329 -0.609 1.00 71.02 H new ATOM 851 N SER A 58 4.862 -8.419 -2.874 1.00 60.34 N ATOM 852 CA SER A 58 4.504 -9.199 -4.053 1.00 72.23 C ATOM 853 C SER A 58 5.735 -9.869 -4.656 1.00 51.34 C ATOM 854 O SER A 58 5.886 -11.089 -4.593 1.00 25.03 O ATOM 855 CB SER A 58 3.832 -8.305 -5.098 1.00 24.24 C ATOM 856 OG SER A 58 2.839 -9.017 -5.815 1.00 50.22 O ATOM 0 H SER A 58 5.859 -8.411 -2.660 1.00 60.34 H new ATOM 0 HA SER A 58 3.804 -9.975 -3.745 1.00 72.23 H new ATOM 0 HB2 SER A 58 3.382 -7.442 -4.608 1.00 24.24 H new ATOM 0 HB3 SER A 58 4.582 -7.923 -5.791 1.00 24.24 H new ATOM 0 HG SER A 58 2.695 -8.590 -6.685 1.00 50.22 H new ATOM 862 N CYS A 59 6.613 -9.061 -5.242 1.00 55.02 N ATOM 863 CA CYS A 59 7.831 -9.573 -5.858 1.00 11.50 C ATOM 864 C CYS A 59 8.805 -10.079 -4.798 1.00 71.00 C ATOM 865 O CYS A 59 9.587 -10.996 -5.048 1.00 23.11 O ATOM 866 CB CYS A 59 8.498 -8.483 -6.700 1.00 72.12 C ATOM 867 SG CYS A 59 9.491 -9.120 -8.088 1.00 51.03 S ATOM 0 H CYS A 59 6.503 -8.049 -5.303 1.00 55.02 H new ATOM 0 HA CYS A 59 7.559 -10.407 -6.504 1.00 11.50 H new ATOM 0 HB2 CYS A 59 7.727 -7.820 -7.093 1.00 72.12 H new ATOM 0 HB3 CYS A 59 9.138 -7.881 -6.055 1.00 72.12 H new TER 872 CYS A 59