USER MOD reduce.3.24.130724 H: found=0, std=0, add=560, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 558 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 1 ALA N :NH3+ -106:sc= 1.61 (180deg=0.757) USER MOD Set 1.2: A 56 HIS : no HE2:sc= -0.438 K(o=1.2,f=-9.4!) USER MOD Set 2.1: A 33 TYR OH : rot 155:sc= 2.31 USER MOD Set 2.2: A 70 LYS NZ :NH3+ -165:sc= 2.02 (180deg=-0.142!) USER MOD Single : A 2 TYR OH : rot -41:sc= 1.22 USER MOD Single : A 5 THR OG1 : rot -68:sc= 0.145 USER MOD Single : A 11 THR OG1 : rot 70:sc= 1.62 USER MOD Single : A 12 LYS NZ :NH3+ -169:sc= 1.79 (180deg=1.51) USER MOD Single : A 15 SER OG : rot 93:sc= 0.451 USER MOD Single : A 24 CYS SG : rot -74:sc= 0.611 USER MOD Single : A 26 HIS : no HE2:sc= -0.528 X(o=-0.53,f=-0.94) USER MOD Single : A 31 GLN : amide:sc= -0.877 K(o=-0.88,f=-6.7!) USER MOD Single : A 32 TYR OH : rot -39:sc= 1.23 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 46:sc= 1.24 USER MOD Single : A 65 LYS NZ :NH3+ -168:sc= 3.58 (180deg=3.07) USER MOD Single : A 66 SER OG : rot -104:sc= 1.07 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 GLN : amide:sc= -0.287 X(o=-0.29,f=-0.29) USER MOD Single : A 71 ASN : amide:sc= -0.651! C(o=-0.65!,f=-2.5!) USER MOD Single : A 76 LYS NZ :NH3+ -146:sc= -0.627! (180deg=-2.88!) USER MOD Single : A 77 LYS NZ :NH3+ 154:sc= 1.32 (180deg=0.848) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -6.806 2.644 7.633 1.00 0.00 N ATOM 2 CA ALA A 1 -6.228 2.767 6.286 1.00 0.00 C ATOM 3 C ALA A 1 -5.338 1.560 6.027 1.00 0.00 C ATOM 4 O ALA A 1 -4.935 0.917 6.997 1.00 0.00 O ATOM 5 CB ALA A 1 -5.420 4.051 6.171 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.810 2.383 7.557 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.296 1.909 8.164 1.00 0.00 H new ATOM 0 H3 ALA A 1 -6.722 3.553 8.131 1.00 0.00 H new ATOM 0 HA ALA A 1 -7.027 2.803 5.546 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.999 4.127 5.169 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -6.068 4.907 6.358 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.613 4.040 6.904 1.00 0.00 H new ATOM 13 N TYR A 2 -5.030 1.255 4.763 1.00 0.00 N ATOM 14 CA TYR A 2 -4.220 0.096 4.405 1.00 0.00 C ATOM 15 C TYR A 2 -2.880 0.535 3.833 1.00 0.00 C ATOM 16 O TYR A 2 -2.785 1.608 3.242 1.00 0.00 O ATOM 17 CB TYR A 2 -4.948 -0.807 3.406 1.00 0.00 C ATOM 18 CG TYR A 2 -6.328 -1.266 3.820 1.00 0.00 C ATOM 19 CD1 TYR A 2 -7.425 -0.406 3.652 1.00 0.00 C ATOM 20 CD2 TYR A 2 -6.537 -2.586 4.265 1.00 0.00 C ATOM 21 CE1 TYR A 2 -8.708 -0.836 4.011 1.00 0.00 C ATOM 22 CE2 TYR A 2 -7.822 -2.998 4.657 1.00 0.00 C ATOM 23 CZ TYR A 2 -8.885 -2.080 4.633 1.00 0.00 C ATOM 24 OH TYR A 2 -10.048 -2.338 5.290 1.00 0.00 O ATOM 0 H TYR A 2 -5.337 1.807 3.962 1.00 0.00 H new ATOM 0 HA TYR A 2 -4.045 -0.477 5.315 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -5.031 -0.275 2.458 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -4.332 -1.688 3.225 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -7.279 0.585 3.247 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -5.711 -3.280 4.305 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.563 -0.208 3.808 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -7.992 -4.016 4.975 1.00 0.00 H new ATOM 0 HH TYR A 2 -10.321 -1.545 5.797 1.00 0.00 H new ATOM 34 N VAL A 3 -1.850 -0.292 4.030 1.00 0.00 N ATOM 35 CA VAL A 3 -0.479 0.033 3.653 1.00 0.00 C ATOM 36 C VAL A 3 0.234 -1.169 3.017 1.00 0.00 C ATOM 37 O VAL A 3 0.082 -2.305 3.468 1.00 0.00 O ATOM 38 CB VAL A 3 0.267 0.585 4.883 1.00 0.00 C ATOM 39 CG1 VAL A 3 1.770 0.665 4.615 1.00 0.00 C ATOM 40 CG2 VAL A 3 -0.247 1.988 5.229 1.00 0.00 C ATOM 0 H VAL A 3 -1.949 -1.212 4.459 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.489 0.807 2.885 1.00 0.00 H new ATOM 0 HB VAL A 3 0.084 -0.093 5.716 1.00 0.00 H new ATOM 0 HG11 VAL A 3 2.276 1.057 5.497 1.00 0.00 H new ATOM 0 HG12 VAL A 3 2.153 -0.330 4.389 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.954 1.325 3.767 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.288 2.367 6.100 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.082 2.655 4.383 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.313 1.941 5.451 1.00 0.00 H new ATOM 50 N ILE A 4 1.024 -0.889 1.969 1.00 0.00 N ATOM 51 CA ILE A 4 1.910 -1.836 1.305 1.00 0.00 C ATOM 52 C ILE A 4 3.041 -2.241 2.249 1.00 0.00 C ATOM 53 O ILE A 4 3.556 -1.414 2.999 1.00 0.00 O ATOM 54 CB ILE A 4 2.489 -1.215 0.009 1.00 0.00 C ATOM 55 CG1 ILE A 4 1.450 -1.223 -1.125 1.00 0.00 C ATOM 56 CG2 ILE A 4 3.725 -1.984 -0.477 1.00 0.00 C ATOM 57 CD1 ILE A 4 0.657 0.075 -1.202 1.00 0.00 C ATOM 0 H ILE A 4 1.059 0.041 1.551 1.00 0.00 H new ATOM 0 HA ILE A 4 1.338 -2.724 1.037 1.00 0.00 H new ATOM 0 HB ILE A 4 2.765 -0.190 0.255 1.00 0.00 H new ATOM 0 HG12 ILE A 4 1.956 -1.392 -2.075 1.00 0.00 H new ATOM 0 HG13 ILE A 4 0.763 -2.056 -0.977 1.00 0.00 H new ATOM 0 HG21 ILE A 4 4.106 -1.522 -1.388 1.00 0.00 H new ATOM 0 HG22 ILE A 4 4.496 -1.958 0.293 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.452 -3.019 -0.682 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -0.061 0.014 -2.019 1.00 0.00 H new ATOM 0 HD12 ILE A 4 0.126 0.233 -0.263 1.00 0.00 H new ATOM 0 HD13 ILE A 4 1.338 0.908 -1.378 1.00 0.00 H new ATOM 69 N THR A 5 3.464 -3.504 2.160 1.00 0.00 N ATOM 70 CA THR A 5 4.601 -4.028 2.891 1.00 0.00 C ATOM 71 C THR A 5 5.499 -4.841 1.963 1.00 0.00 C ATOM 72 O THR A 5 5.117 -5.184 0.845 1.00 0.00 O ATOM 73 CB THR A 5 4.094 -4.882 4.058 1.00 0.00 C ATOM 74 OG1 THR A 5 3.137 -5.832 3.623 1.00 0.00 O ATOM 75 CG2 THR A 5 3.477 -3.997 5.134 1.00 0.00 C ATOM 0 H THR A 5 3.012 -4.198 1.564 1.00 0.00 H new ATOM 0 HA THR A 5 5.196 -3.205 3.287 1.00 0.00 H new ATOM 0 HB THR A 5 4.950 -5.416 4.472 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.318 -5.369 3.348 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.122 -4.618 5.956 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.227 -3.299 5.505 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.640 -3.440 4.712 1.00 0.00 H new ATOM 83 N GLU A 6 6.686 -5.156 2.484 1.00 0.00 N ATOM 84 CA GLU A 6 7.723 -6.025 1.947 1.00 0.00 C ATOM 85 C GLU A 6 7.306 -6.964 0.798 1.00 0.00 C ATOM 86 O GLU A 6 7.902 -6.861 -0.275 1.00 0.00 O ATOM 87 CB GLU A 6 8.415 -6.676 3.146 1.00 0.00 C ATOM 88 CG GLU A 6 9.734 -7.373 2.847 1.00 0.00 C ATOM 89 CD GLU A 6 10.645 -7.350 4.071 1.00 0.00 C ATOM 90 OE1 GLU A 6 10.890 -6.231 4.577 1.00 0.00 O ATOM 91 OE2 GLU A 6 11.019 -8.445 4.535 1.00 0.00 O ATOM 0 H GLU A 6 6.969 -4.767 3.384 1.00 0.00 H new ATOM 0 HA GLU A 6 8.446 -5.428 1.392 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.593 -5.909 3.900 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.732 -7.403 3.586 1.00 0.00 H new ATOM 0 HG2 GLU A 6 9.546 -8.404 2.546 1.00 0.00 H new ATOM 0 HG3 GLU A 6 10.229 -6.882 2.009 1.00 0.00 H new ATOM 98 N PRO A 7 6.305 -7.856 0.938 1.00 0.00 N ATOM 99 CA PRO A 7 5.982 -8.813 -0.113 1.00 0.00 C ATOM 100 C PRO A 7 5.598 -8.173 -1.455 1.00 0.00 C ATOM 101 O PRO A 7 5.693 -8.833 -2.487 1.00 0.00 O ATOM 102 CB PRO A 7 4.855 -9.690 0.446 1.00 0.00 C ATOM 103 CG PRO A 7 5.016 -9.546 1.959 1.00 0.00 C ATOM 104 CD PRO A 7 5.432 -8.084 2.081 1.00 0.00 C ATOM 0 HA PRO A 7 6.870 -9.396 -0.359 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.876 -9.348 0.111 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.957 -10.727 0.127 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.089 -9.755 2.492 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.772 -10.223 2.358 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.566 -7.422 2.057 1.00 0.00 H new ATOM 0 HD3 PRO A 7 5.951 -7.896 3.021 1.00 0.00 H new ATOM 112 N CYS A 8 5.170 -6.905 -1.464 1.00 0.00 N ATOM 113 CA CYS A 8 4.895 -6.176 -2.697 1.00 0.00 C ATOM 114 C CYS A 8 6.144 -6.028 -3.575 1.00 0.00 C ATOM 115 O CYS A 8 6.017 -5.977 -4.799 1.00 0.00 O ATOM 116 CB CYS A 8 4.351 -4.815 -2.357 1.00 0.00 C ATOM 117 SG CYS A 8 4.278 -3.624 -3.718 1.00 0.00 S ATOM 0 H CYS A 8 5.006 -6.361 -0.617 1.00 0.00 H new ATOM 0 HA CYS A 8 4.163 -6.748 -3.267 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.346 -4.938 -1.955 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.963 -4.390 -1.561 1.00 0.00 H new ATOM 122 N ILE A 9 7.339 -5.916 -2.973 1.00 0.00 N ATOM 123 CA ILE A 9 8.562 -5.612 -3.705 1.00 0.00 C ATOM 124 C ILE A 9 8.900 -6.766 -4.664 1.00 0.00 C ATOM 125 O ILE A 9 9.662 -7.675 -4.345 1.00 0.00 O ATOM 126 CB ILE A 9 9.705 -5.195 -2.744 1.00 0.00 C ATOM 127 CG1 ILE A 9 9.451 -3.799 -2.140 1.00 0.00 C ATOM 128 CG2 ILE A 9 11.044 -5.064 -3.482 1.00 0.00 C ATOM 129 CD1 ILE A 9 8.650 -3.821 -0.850 1.00 0.00 C ATOM 0 H ILE A 9 7.476 -6.034 -1.969 1.00 0.00 H new ATOM 0 HA ILE A 9 8.413 -4.737 -4.337 1.00 0.00 H new ATOM 0 HB ILE A 9 9.737 -5.972 -1.980 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.410 -3.316 -1.952 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.924 -3.188 -2.873 1.00 0.00 H new ATOM 0 HG21 ILE A 9 11.821 -4.770 -2.776 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.306 -6.021 -3.933 1.00 0.00 H new ATOM 0 HG23 ILE A 9 10.957 -4.307 -4.262 1.00 0.00 H new ATOM 0 HD11 ILE A 9 8.514 -2.802 -0.489 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.676 -4.274 -1.034 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.185 -4.404 -0.100 1.00 0.00 H new ATOM 141 N GLY A 10 8.322 -6.693 -5.865 1.00 0.00 N ATOM 142 CA GLY A 10 8.533 -7.578 -6.995 1.00 0.00 C ATOM 143 C GLY A 10 8.442 -6.749 -8.276 1.00 0.00 C ATOM 144 O GLY A 10 7.684 -7.072 -9.185 1.00 0.00 O ATOM 0 H GLY A 10 7.648 -5.959 -6.081 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.508 -8.060 -6.923 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.785 -8.371 -7.002 1.00 0.00 H new ATOM 148 N THR A 11 9.232 -5.674 -8.316 1.00 0.00 N ATOM 149 CA THR A 11 9.308 -4.691 -9.388 1.00 0.00 C ATOM 150 C THR A 11 7.949 -4.082 -9.774 1.00 0.00 C ATOM 151 O THR A 11 7.050 -3.972 -8.940 1.00 0.00 O ATOM 152 CB THR A 11 10.194 -5.185 -10.556 1.00 0.00 C ATOM 153 OG1 THR A 11 10.464 -4.126 -11.454 1.00 0.00 O ATOM 154 CG2 THR A 11 9.618 -6.362 -11.349 1.00 0.00 C ATOM 0 H THR A 11 9.873 -5.457 -7.552 1.00 0.00 H new ATOM 0 HA THR A 11 9.835 -3.821 -8.996 1.00 0.00 H new ATOM 0 HB THR A 11 11.105 -5.545 -10.078 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.060 -3.477 -11.025 1.00 0.00 H new ATOM 0 HG21 THR A 11 10.309 -6.637 -12.146 1.00 0.00 H new ATOM 0 HG22 THR A 11 9.474 -7.213 -10.684 1.00 0.00 H new ATOM 0 HG23 THR A 11 8.660 -6.075 -11.783 1.00 0.00 H new ATOM 162 N LYS A 12 7.820 -3.624 -11.027 1.00 0.00 N ATOM 163 CA LYS A 12 6.705 -2.821 -11.522 1.00 0.00 C ATOM 164 C LYS A 12 5.429 -3.650 -11.707 1.00 0.00 C ATOM 165 O LYS A 12 4.942 -3.820 -12.823 1.00 0.00 O ATOM 166 CB LYS A 12 7.108 -2.074 -12.810 1.00 0.00 C ATOM 167 CG LYS A 12 8.447 -1.335 -12.659 1.00 0.00 C ATOM 168 CD LYS A 12 8.435 0.139 -13.101 1.00 0.00 C ATOM 169 CE LYS A 12 7.906 1.079 -12.004 1.00 0.00 C ATOM 170 NZ LYS A 12 8.784 1.138 -10.814 1.00 0.00 N ATOM 0 H LYS A 12 8.518 -3.812 -11.746 1.00 0.00 H new ATOM 0 HA LYS A 12 6.468 -2.075 -10.763 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.178 -2.785 -13.633 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.328 -1.359 -13.072 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.754 -1.382 -11.614 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.204 -1.865 -13.238 1.00 0.00 H new ATOM 0 HD2 LYS A 12 9.446 0.440 -13.377 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.817 0.242 -13.993 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.796 2.082 -12.416 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.913 0.749 -11.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.291 1.633 -10.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.022 0.172 -10.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.657 1.651 -11.052 1.00 0.00 H new ATOM 184 N CYS A 13 4.869 -4.124 -10.593 1.00 0.00 N ATOM 185 CA CYS A 13 3.563 -4.763 -10.503 1.00 0.00 C ATOM 186 C CYS A 13 2.481 -3.902 -11.165 1.00 0.00 C ATOM 187 O CYS A 13 1.772 -4.355 -12.062 1.00 0.00 O ATOM 188 CB CYS A 13 3.250 -4.960 -9.046 1.00 0.00 C ATOM 189 SG CYS A 13 1.514 -5.309 -8.705 1.00 0.00 S ATOM 0 H CYS A 13 5.339 -4.068 -9.689 1.00 0.00 H new ATOM 0 HA CYS A 13 3.582 -5.719 -11.026 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.856 -5.781 -8.663 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.544 -4.065 -8.498 1.00 0.00 H new ATOM 194 N ALA A 14 2.347 -2.662 -10.681 1.00 0.00 N ATOM 195 CA ALA A 14 1.400 -1.664 -11.162 1.00 0.00 C ATOM 196 C ALA A 14 -0.021 -2.218 -11.324 1.00 0.00 C ATOM 197 O ALA A 14 -0.689 -1.926 -12.312 1.00 0.00 O ATOM 198 CB ALA A 14 1.930 -1.030 -12.453 1.00 0.00 C ATOM 0 H ALA A 14 2.922 -2.318 -9.912 1.00 0.00 H new ATOM 0 HA ALA A 14 1.315 -0.887 -10.403 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.220 -0.284 -12.810 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.890 -0.552 -12.256 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.058 -1.802 -13.212 1.00 0.00 H new ATOM 204 N SER A 15 -0.491 -2.995 -10.340 1.00 0.00 N ATOM 205 CA SER A 15 -1.861 -3.505 -10.303 1.00 0.00 C ATOM 206 C SER A 15 -2.755 -2.653 -9.395 1.00 0.00 C ATOM 207 O SER A 15 -3.886 -2.349 -9.769 1.00 0.00 O ATOM 208 CB SER A 15 -1.874 -4.981 -9.900 1.00 0.00 C ATOM 209 OG SER A 15 -1.067 -5.727 -10.793 1.00 0.00 O ATOM 0 H SER A 15 0.075 -3.287 -9.543 1.00 0.00 H new ATOM 0 HA SER A 15 -2.278 -3.432 -11.307 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.504 -5.093 -8.881 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.895 -5.362 -9.912 1.00 0.00 H new ATOM 0 HG SER A 15 -0.157 -5.792 -10.435 1.00 0.00 H new ATOM 215 N CYS A 16 -2.263 -2.236 -8.220 1.00 0.00 N ATOM 216 CA CYS A 16 -2.965 -1.287 -7.355 1.00 0.00 C ATOM 217 C CYS A 16 -2.854 0.120 -7.973 1.00 0.00 C ATOM 218 O CYS A 16 -2.185 1.008 -7.453 1.00 0.00 O ATOM 219 CB CYS A 16 -2.512 -1.394 -5.903 1.00 0.00 C ATOM 220 SG CYS A 16 -0.736 -1.295 -5.560 1.00 0.00 S ATOM 0 H CYS A 16 -1.367 -2.549 -7.846 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.026 -1.530 -7.305 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.006 -0.603 -5.339 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.877 -2.342 -5.508 1.00 0.00 H new ATOM 225 N VAL A 17 -3.515 0.306 -9.122 1.00 0.00 N ATOM 226 CA VAL A 17 -3.603 1.542 -9.893 1.00 0.00 C ATOM 227 C VAL A 17 -5.019 1.639 -10.468 1.00 0.00 C ATOM 228 O VAL A 17 -5.736 0.640 -10.483 1.00 0.00 O ATOM 229 CB VAL A 17 -2.541 1.579 -11.009 1.00 0.00 C ATOM 230 CG1 VAL A 17 -1.121 1.549 -10.436 1.00 0.00 C ATOM 231 CG2 VAL A 17 -2.717 0.437 -12.019 1.00 0.00 C ATOM 0 H VAL A 17 -4.034 -0.454 -9.562 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.405 2.399 -9.249 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.689 2.522 -11.536 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.399 1.576 -11.252 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.971 2.414 -9.790 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.981 0.635 -9.858 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -1.945 0.507 -12.785 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.632 -0.520 -11.504 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.699 0.512 -12.486 1.00 0.00 H new ATOM 241 N GLU A 18 -5.421 2.832 -10.919 1.00 0.00 N ATOM 242 CA GLU A 18 -6.701 3.138 -11.552 1.00 0.00 C ATOM 243 C GLU A 18 -7.910 2.450 -10.903 1.00 0.00 C ATOM 244 O GLU A 18 -8.833 2.017 -11.592 1.00 0.00 O ATOM 245 CB GLU A 18 -6.617 2.945 -13.062 1.00 0.00 C ATOM 246 CG GLU A 18 -5.271 3.365 -13.678 1.00 0.00 C ATOM 247 CD GLU A 18 -4.827 4.754 -13.234 1.00 0.00 C ATOM 248 OE1 GLU A 18 -4.167 4.813 -12.171 1.00 0.00 O ATOM 249 OE2 GLU A 18 -5.178 5.717 -13.947 1.00 0.00 O ATOM 0 H GLU A 18 -4.824 3.656 -10.846 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.895 4.195 -11.371 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.798 1.895 -13.293 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -7.415 3.518 -13.535 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.507 2.638 -13.401 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -5.352 3.344 -14.765 1.00 0.00 H new ATOM 256 N VAL A 19 -7.901 2.376 -9.569 1.00 0.00 N ATOM 257 CA VAL A 19 -8.918 1.697 -8.774 1.00 0.00 C ATOM 258 C VAL A 19 -9.299 2.521 -7.541 1.00 0.00 C ATOM 259 O VAL A 19 -10.471 2.566 -7.171 1.00 0.00 O ATOM 260 CB VAL A 19 -8.450 0.269 -8.426 1.00 0.00 C ATOM 261 CG1 VAL A 19 -7.238 0.232 -7.480 1.00 0.00 C ATOM 262 CG2 VAL A 19 -9.594 -0.552 -7.818 1.00 0.00 C ATOM 0 H VAL A 19 -7.166 2.798 -9.002 1.00 0.00 H new ATOM 0 HA VAL A 19 -9.830 1.602 -9.363 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.136 -0.172 -9.372 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -6.965 -0.804 -7.279 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -6.397 0.745 -7.946 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -7.492 0.728 -6.543 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -9.237 -1.554 -7.582 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -9.945 -0.068 -6.907 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -10.414 -0.618 -8.533 1.00 0.00 H new ATOM 272 N CYS A 20 -8.325 3.158 -6.883 1.00 0.00 N ATOM 273 CA CYS A 20 -8.571 3.844 -5.628 1.00 0.00 C ATOM 274 C CYS A 20 -9.514 5.046 -5.833 1.00 0.00 C ATOM 275 O CYS A 20 -9.220 5.913 -6.658 1.00 0.00 O ATOM 276 CB CYS A 20 -7.267 4.259 -5.011 1.00 0.00 C ATOM 277 SG CYS A 20 -7.385 5.063 -3.402 1.00 0.00 S ATOM 0 H CYS A 20 -7.359 3.208 -7.207 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.070 3.161 -4.941 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.636 3.376 -4.910 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.760 4.936 -5.699 1.00 0.00 H new ATOM 282 N PRO A 21 -10.635 5.110 -5.090 1.00 0.00 N ATOM 283 CA PRO A 21 -11.673 6.128 -5.191 1.00 0.00 C ATOM 284 C PRO A 21 -11.175 7.559 -5.393 1.00 0.00 C ATOM 285 O PRO A 21 -11.779 8.308 -6.158 1.00 0.00 O ATOM 286 CB PRO A 21 -12.471 6.017 -3.888 1.00 0.00 C ATOM 287 CG PRO A 21 -12.382 4.529 -3.564 1.00 0.00 C ATOM 288 CD PRO A 21 -10.987 4.153 -4.058 1.00 0.00 C ATOM 0 HA PRO A 21 -12.262 5.940 -6.088 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -12.040 6.630 -3.096 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -13.503 6.342 -4.017 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -12.496 4.341 -2.496 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -13.158 3.958 -4.073 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -10.266 4.183 -3.241 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -10.978 3.137 -4.453 1.00 0.00 H new ATOM 296 N VAL A 22 -10.128 7.958 -4.666 1.00 0.00 N ATOM 297 CA VAL A 22 -9.655 9.336 -4.629 1.00 0.00 C ATOM 298 C VAL A 22 -8.153 9.419 -4.912 1.00 0.00 C ATOM 299 O VAL A 22 -7.505 10.353 -4.440 1.00 0.00 O ATOM 300 CB VAL A 22 -10.031 9.974 -3.276 1.00 0.00 C ATOM 301 CG1 VAL A 22 -11.550 10.147 -3.155 1.00 0.00 C ATOM 302 CG2 VAL A 22 -9.511 9.164 -2.077 1.00 0.00 C ATOM 0 H VAL A 22 -9.582 7.324 -4.082 1.00 0.00 H new ATOM 0 HA VAL A 22 -10.145 9.903 -5.421 1.00 0.00 H new ATOM 0 HB VAL A 22 -9.549 10.951 -3.254 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -11.789 10.599 -2.192 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -11.908 10.792 -3.957 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -12.034 9.173 -3.229 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -9.804 9.657 -1.150 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -9.936 8.161 -2.104 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -8.424 9.099 -2.126 1.00 0.00 H new ATOM 312 N ASP A 23 -7.604 8.460 -5.673 1.00 0.00 N ATOM 313 CA ASP A 23 -6.158 8.330 -5.868 1.00 0.00 C ATOM 314 C ASP A 23 -5.477 8.129 -4.497 1.00 0.00 C ATOM 315 O ASP A 23 -6.168 7.949 -3.496 1.00 0.00 O ATOM 316 CB ASP A 23 -5.634 9.536 -6.684 1.00 0.00 C ATOM 317 CG ASP A 23 -4.230 9.390 -7.261 1.00 0.00 C ATOM 318 OD1 ASP A 23 -3.615 8.328 -7.026 1.00 0.00 O ATOM 319 OD2 ASP A 23 -3.778 10.367 -7.893 1.00 0.00 O ATOM 0 H ASP A 23 -8.151 7.756 -6.168 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.910 7.448 -6.458 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.326 9.722 -7.505 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.653 10.419 -6.045 1.00 0.00 H new ATOM 324 N CYS A 24 -4.142 8.126 -4.457 1.00 0.00 N ATOM 325 CA CYS A 24 -3.219 7.952 -3.330 1.00 0.00 C ATOM 326 C CYS A 24 -2.233 6.803 -3.568 1.00 0.00 C ATOM 327 O CYS A 24 -1.374 6.576 -2.716 1.00 0.00 O ATOM 328 CB CYS A 24 -3.871 7.795 -1.949 1.00 0.00 C ATOM 329 SG CYS A 24 -4.492 6.111 -1.746 1.00 0.00 S ATOM 0 H CYS A 24 -3.617 8.262 -5.321 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.687 8.903 -3.299 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.145 8.020 -1.168 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.688 8.508 -1.840 1.00 0.00 H new ATOM 0 HG CYS A 24 -5.572 5.959 -2.453 1.00 0.00 H new ATOM 335 N ILE A 25 -2.345 6.089 -4.700 1.00 0.00 N ATOM 336 CA ILE A 25 -1.429 5.016 -5.075 1.00 0.00 C ATOM 337 C ILE A 25 -0.261 5.608 -5.876 1.00 0.00 C ATOM 338 O ILE A 25 -0.447 6.177 -6.948 1.00 0.00 O ATOM 339 CB ILE A 25 -2.149 3.837 -5.779 1.00 0.00 C ATOM 340 CG1 ILE A 25 -3.393 4.158 -6.627 1.00 0.00 C ATOM 341 CG2 ILE A 25 -2.609 2.823 -4.723 1.00 0.00 C ATOM 342 CD1 ILE A 25 -3.094 4.986 -7.877 1.00 0.00 C ATOM 0 H ILE A 25 -3.085 6.248 -5.384 1.00 0.00 H new ATOM 0 HA ILE A 25 -1.014 4.564 -4.174 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.392 3.475 -6.475 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.867 3.223 -6.927 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -4.112 4.697 -6.010 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -3.116 1.992 -5.213 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.743 2.449 -4.177 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.295 3.307 -4.028 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.020 5.171 -8.421 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.649 5.937 -7.585 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.400 4.441 -8.517 1.00 0.00 H new ATOM 354 N HIS A 26 0.953 5.524 -5.330 1.00 0.00 N ATOM 355 CA HIS A 26 2.141 6.194 -5.814 1.00 0.00 C ATOM 356 C HIS A 26 3.294 5.201 -5.826 1.00 0.00 C ATOM 357 O HIS A 26 3.138 4.108 -5.303 1.00 0.00 O ATOM 358 CB HIS A 26 2.436 7.303 -4.811 1.00 0.00 C ATOM 359 CG HIS A 26 1.361 8.361 -4.810 1.00 0.00 C ATOM 360 ND1 HIS A 26 0.825 8.982 -5.919 1.00 0.00 N ATOM 361 CD2 HIS A 26 0.601 8.723 -3.736 1.00 0.00 C ATOM 362 CE1 HIS A 26 -0.213 9.729 -5.505 1.00 0.00 C ATOM 363 NE2 HIS A 26 -0.378 9.615 -4.178 1.00 0.00 N ATOM 0 H HIS A 26 1.133 4.959 -4.500 1.00 0.00 H new ATOM 0 HA HIS A 26 2.008 6.590 -6.821 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.525 6.875 -3.812 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.396 7.761 -5.048 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.156 8.891 -6.879 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.734 8.379 -2.721 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.829 10.337 -6.151 1.00 0.00 H new ATOM 371 N GLU A 27 4.450 5.577 -6.373 1.00 0.00 N ATOM 372 CA GLU A 27 5.690 4.822 -6.236 1.00 0.00 C ATOM 373 C GLU A 27 6.702 5.638 -5.444 1.00 0.00 C ATOM 374 O GLU A 27 6.459 6.786 -5.074 1.00 0.00 O ATOM 375 CB GLU A 27 6.276 4.451 -7.600 1.00 0.00 C ATOM 376 CG GLU A 27 5.288 3.594 -8.371 1.00 0.00 C ATOM 377 CD GLU A 27 5.920 2.914 -9.574 1.00 0.00 C ATOM 378 OE1 GLU A 27 7.075 2.460 -9.426 1.00 0.00 O ATOM 379 OE2 GLU A 27 5.249 2.819 -10.624 1.00 0.00 O ATOM 0 H GLU A 27 4.550 6.425 -6.930 1.00 0.00 H new ATOM 0 HA GLU A 27 5.465 3.897 -5.706 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.505 5.355 -8.165 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.214 3.911 -7.468 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.873 2.836 -7.706 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.457 4.215 -8.704 1.00 0.00 H new ATOM 386 N GLY A 28 7.858 5.022 -5.213 1.00 0.00 N ATOM 387 CA GLY A 28 9.028 5.655 -4.629 1.00 0.00 C ATOM 388 C GLY A 28 10.301 4.962 -5.091 1.00 0.00 C ATOM 389 O GLY A 28 11.303 5.626 -5.347 1.00 0.00 O ATOM 0 H GLY A 28 8.007 4.038 -5.435 1.00 0.00 H new ATOM 0 HA2 GLY A 28 9.058 6.707 -4.912 1.00 0.00 H new ATOM 0 HA3 GLY A 28 8.962 5.619 -3.542 1.00 0.00 H new ATOM 393 N GLU A 29 10.245 3.633 -5.202 1.00 0.00 N ATOM 394 CA GLU A 29 11.369 2.805 -5.598 1.00 0.00 C ATOM 395 C GLU A 29 10.906 1.893 -6.735 1.00 0.00 C ATOM 396 O GLU A 29 10.917 2.304 -7.893 1.00 0.00 O ATOM 397 CB GLU A 29 11.924 2.034 -4.385 1.00 0.00 C ATOM 398 CG GLU A 29 12.542 2.957 -3.319 1.00 0.00 C ATOM 399 CD GLU A 29 11.662 3.215 -2.101 1.00 0.00 C ATOM 400 OE1 GLU A 29 10.804 2.370 -1.764 1.00 0.00 O ATOM 401 OE2 GLU A 29 11.906 4.219 -1.397 1.00 0.00 O ATOM 0 H GLU A 29 9.397 3.099 -5.014 1.00 0.00 H new ATOM 0 HA GLU A 29 12.197 3.412 -5.964 1.00 0.00 H new ATOM 0 HB2 GLU A 29 11.121 1.452 -3.933 1.00 0.00 H new ATOM 0 HB3 GLU A 29 12.679 1.325 -4.726 1.00 0.00 H new ATOM 0 HG2 GLU A 29 13.482 2.520 -2.983 1.00 0.00 H new ATOM 0 HG3 GLU A 29 12.783 3.913 -3.784 1.00 0.00 H new ATOM 408 N ASP A 30 10.485 0.667 -6.406 1.00 0.00 N ATOM 409 CA ASP A 30 10.044 -0.311 -7.387 1.00 0.00 C ATOM 410 C ASP A 30 8.961 -1.193 -6.758 1.00 0.00 C ATOM 411 O ASP A 30 9.096 -2.408 -6.624 1.00 0.00 O ATOM 412 CB ASP A 30 11.268 -1.074 -7.930 1.00 0.00 C ATOM 413 CG ASP A 30 11.082 -1.530 -9.369 1.00 0.00 C ATOM 414 OD1 ASP A 30 10.337 -0.840 -10.096 1.00 0.00 O ATOM 415 OD2 ASP A 30 11.697 -2.549 -9.747 1.00 0.00 O ATOM 0 H ASP A 30 10.443 0.330 -5.444 1.00 0.00 H new ATOM 0 HA ASP A 30 9.582 0.160 -8.255 1.00 0.00 H new ATOM 0 HB2 ASP A 30 12.148 -0.434 -7.867 1.00 0.00 H new ATOM 0 HB3 ASP A 30 11.459 -1.942 -7.299 1.00 0.00 H new ATOM 420 N GLN A 31 7.901 -0.516 -6.318 1.00 0.00 N ATOM 421 CA GLN A 31 6.738 -1.014 -5.600 1.00 0.00 C ATOM 422 C GLN A 31 5.714 0.118 -5.632 1.00 0.00 C ATOM 423 O GLN A 31 6.006 1.158 -6.220 1.00 0.00 O ATOM 424 CB GLN A 31 7.108 -1.395 -4.159 1.00 0.00 C ATOM 425 CG GLN A 31 8.113 -0.451 -3.477 1.00 0.00 C ATOM 426 CD GLN A 31 7.737 1.020 -3.579 1.00 0.00 C ATOM 427 OE1 GLN A 31 8.401 1.811 -4.242 1.00 0.00 O ATOM 428 NE2 GLN A 31 6.633 1.389 -2.953 1.00 0.00 N ATOM 0 H GLN A 31 7.833 0.490 -6.472 1.00 0.00 H new ATOM 0 HA GLN A 31 6.338 -1.918 -6.059 1.00 0.00 H new ATOM 0 HB2 GLN A 31 6.197 -1.425 -3.561 1.00 0.00 H new ATOM 0 HB3 GLN A 31 7.522 -2.403 -4.160 1.00 0.00 H new ATOM 0 HG2 GLN A 31 8.197 -0.723 -2.425 1.00 0.00 H new ATOM 0 HG3 GLN A 31 9.096 -0.597 -3.924 1.00 0.00 H new ATOM 0 HE21 GLN A 31 6.103 0.708 -2.410 1.00 0.00 H new ATOM 0 HE22 GLN A 31 6.311 2.355 -3.013 1.00 0.00 H new ATOM 437 N TYR A 32 4.574 -0.040 -4.953 1.00 0.00 N ATOM 438 CA TYR A 32 3.634 1.054 -4.743 1.00 0.00 C ATOM 439 C TYR A 32 3.592 1.464 -3.269 1.00 0.00 C ATOM 440 O TYR A 32 4.012 0.710 -2.390 1.00 0.00 O ATOM 441 CB TYR A 32 2.257 0.706 -5.322 1.00 0.00 C ATOM 442 CG TYR A 32 2.140 1.055 -6.797 1.00 0.00 C ATOM 443 CD1 TYR A 32 2.933 0.383 -7.748 1.00 0.00 C ATOM 444 CD2 TYR A 32 1.430 2.209 -7.180 1.00 0.00 C ATOM 445 CE1 TYR A 32 3.078 0.907 -9.044 1.00 0.00 C ATOM 446 CE2 TYR A 32 1.556 2.719 -8.483 1.00 0.00 C ATOM 447 CZ TYR A 32 2.410 2.090 -9.403 1.00 0.00 C ATOM 448 OH TYR A 32 2.644 2.668 -10.612 1.00 0.00 O ATOM 0 H TYR A 32 4.282 -0.925 -4.538 1.00 0.00 H new ATOM 0 HA TYR A 32 3.981 1.931 -5.289 1.00 0.00 H new ATOM 0 HB2 TYR A 32 2.069 -0.359 -5.188 1.00 0.00 H new ATOM 0 HB3 TYR A 32 1.487 1.238 -4.764 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.431 -0.537 -7.480 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.786 2.704 -6.469 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.703 0.400 -9.764 1.00 0.00 H new ATOM 0 HE2 TYR A 32 0.996 3.595 -8.777 1.00 0.00 H new ATOM 0 HH TYR A 32 3.597 2.600 -10.828 1.00 0.00 H new ATOM 458 N TYR A 33 3.127 2.689 -3.023 1.00 0.00 N ATOM 459 CA TYR A 33 2.963 3.357 -1.748 1.00 0.00 C ATOM 460 C TYR A 33 1.526 3.865 -1.767 1.00 0.00 C ATOM 461 O TYR A 33 1.128 4.459 -2.764 1.00 0.00 O ATOM 462 CB TYR A 33 3.951 4.542 -1.671 1.00 0.00 C ATOM 463 CG TYR A 33 5.329 4.191 -1.126 1.00 0.00 C ATOM 464 CD1 TYR A 33 5.443 3.531 0.107 1.00 0.00 C ATOM 465 CD2 TYR A 33 6.497 4.450 -1.864 1.00 0.00 C ATOM 466 CE1 TYR A 33 6.629 2.868 0.452 1.00 0.00 C ATOM 467 CE2 TYR A 33 7.704 3.826 -1.499 1.00 0.00 C ATOM 468 CZ TYR A 33 7.730 2.940 -0.409 1.00 0.00 C ATOM 469 OH TYR A 33 8.822 2.158 -0.175 1.00 0.00 O ATOM 0 H TYR A 33 2.829 3.290 -3.792 1.00 0.00 H new ATOM 0 HA TYR A 33 3.156 2.709 -0.893 1.00 0.00 H new ATOM 0 HB2 TYR A 33 4.067 4.965 -2.669 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.515 5.320 -1.044 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.611 3.534 0.795 1.00 0.00 H new ATOM 0 HD2 TYR A 33 6.468 5.125 -2.707 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.692 2.307 1.373 1.00 0.00 H new ATOM 0 HE2 TYR A 33 8.608 4.027 -2.055 1.00 0.00 H new ATOM 0 HH TYR A 33 9.301 2.005 -1.016 1.00 0.00 H new ATOM 479 N ILE A 34 0.749 3.616 -0.713 1.00 0.00 N ATOM 480 CA ILE A 34 -0.594 4.137 -0.556 1.00 0.00 C ATOM 481 C ILE A 34 -0.489 5.232 0.495 1.00 0.00 C ATOM 482 O ILE A 34 0.028 4.949 1.573 1.00 0.00 O ATOM 483 CB ILE A 34 -1.561 3.007 -0.130 1.00 0.00 C ATOM 484 CG1 ILE A 34 -2.060 2.228 -1.368 1.00 0.00 C ATOM 485 CG2 ILE A 34 -2.758 3.549 0.671 1.00 0.00 C ATOM 486 CD1 ILE A 34 -2.738 0.912 -0.994 1.00 0.00 C ATOM 0 H ILE A 34 1.049 3.033 0.068 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.996 4.538 -1.486 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.005 2.331 0.520 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.761 2.849 -1.926 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.218 2.024 -2.029 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.412 2.723 0.951 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.398 4.047 1.571 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.313 4.261 0.059 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.070 0.404 -1.899 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.031 0.277 -0.460 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.598 1.114 -0.355 1.00 0.00 H new ATOM 498 N ASP A 35 -0.953 6.460 0.231 1.00 0.00 N ATOM 499 CA ASP A 35 -1.045 7.413 1.338 1.00 0.00 C ATOM 500 C ASP A 35 -2.121 6.899 2.301 1.00 0.00 C ATOM 501 O ASP A 35 -3.293 6.849 1.925 1.00 0.00 O ATOM 502 CB ASP A 35 -1.396 8.846 0.926 1.00 0.00 C ATOM 503 CG ASP A 35 -1.142 9.773 2.099 1.00 0.00 C ATOM 504 OD1 ASP A 35 -1.794 9.587 3.150 1.00 0.00 O ATOM 505 OD2 ASP A 35 -0.255 10.645 2.021 1.00 0.00 O ATOM 0 H ASP A 35 -1.254 6.801 -0.682 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.055 7.471 1.791 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.794 9.149 0.069 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.440 8.904 0.619 1.00 0.00 H new ATOM 510 N PRO A 36 -1.766 6.516 3.533 1.00 0.00 N ATOM 511 CA PRO A 36 -2.718 5.944 4.458 1.00 0.00 C ATOM 512 C PRO A 36 -3.698 7.015 4.927 1.00 0.00 C ATOM 513 O PRO A 36 -4.830 6.718 5.289 1.00 0.00 O ATOM 514 CB PRO A 36 -1.880 5.422 5.621 1.00 0.00 C ATOM 515 CG PRO A 36 -0.641 6.318 5.625 1.00 0.00 C ATOM 516 CD PRO A 36 -0.478 6.732 4.165 1.00 0.00 C ATOM 0 HA PRO A 36 -3.312 5.150 4.006 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.423 5.489 6.564 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -1.613 4.375 5.481 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -0.777 7.184 6.272 1.00 0.00 H new ATOM 0 HG3 PRO A 36 0.237 5.783 5.988 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -0.178 7.777 4.089 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.298 6.141 3.678 1.00 0.00 H new ATOM 524 N ASP A 37 -3.255 8.269 4.950 1.00 0.00 N ATOM 525 CA ASP A 37 -4.038 9.372 5.457 1.00 0.00 C ATOM 526 C ASP A 37 -5.017 9.833 4.374 1.00 0.00 C ATOM 527 O ASP A 37 -6.099 10.311 4.710 1.00 0.00 O ATOM 528 CB ASP A 37 -3.096 10.457 5.997 1.00 0.00 C ATOM 529 CG ASP A 37 -2.082 9.845 6.963 1.00 0.00 C ATOM 530 OD1 ASP A 37 -2.523 9.305 7.998 1.00 0.00 O ATOM 531 OD2 ASP A 37 -0.867 9.825 6.645 1.00 0.00 O ATOM 0 H ASP A 37 -2.332 8.542 4.612 1.00 0.00 H new ATOM 0 HA ASP A 37 -4.657 9.079 6.305 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -2.575 10.941 5.170 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.673 11.229 6.506 1.00 0.00 H new ATOM 536 N VAL A 38 -4.682 9.667 3.083 1.00 0.00 N ATOM 537 CA VAL A 38 -5.666 9.882 2.020 1.00 0.00 C ATOM 538 C VAL A 38 -6.607 8.672 1.877 1.00 0.00 C ATOM 539 O VAL A 38 -7.795 8.864 1.626 1.00 0.00 O ATOM 540 CB VAL A 38 -4.998 10.286 0.694 1.00 0.00 C ATOM 541 CG1 VAL A 38 -6.038 10.588 -0.395 1.00 0.00 C ATOM 542 CG2 VAL A 38 -4.130 11.540 0.881 1.00 0.00 C ATOM 0 H VAL A 38 -3.755 9.390 2.759 1.00 0.00 H new ATOM 0 HA VAL A 38 -6.290 10.728 2.309 1.00 0.00 H new ATOM 0 HB VAL A 38 -4.383 9.441 0.385 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -5.529 10.870 -1.317 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -6.646 9.701 -0.573 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -6.678 11.408 -0.069 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -3.668 11.807 -0.069 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.753 12.365 1.227 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -3.353 11.338 1.619 1.00 0.00 H new ATOM 552 N CYS A 39 -6.111 7.433 2.014 1.00 0.00 N ATOM 553 CA CYS A 39 -6.951 6.239 1.910 1.00 0.00 C ATOM 554 C CYS A 39 -8.138 6.288 2.886 1.00 0.00 C ATOM 555 O CYS A 39 -7.962 6.414 4.097 1.00 0.00 O ATOM 556 CB CYS A 39 -6.135 4.996 2.157 1.00 0.00 C ATOM 557 SG CYS A 39 -7.108 3.477 2.299 1.00 0.00 S ATOM 0 H CYS A 39 -5.127 7.236 2.198 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.351 6.212 0.896 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.419 4.879 1.344 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.559 5.131 3.072 1.00 0.00 H new ATOM 562 N ILE A 40 -9.359 6.140 2.363 1.00 0.00 N ATOM 563 CA ILE A 40 -10.596 6.191 3.141 1.00 0.00 C ATOM 564 C ILE A 40 -11.067 4.784 3.550 1.00 0.00 C ATOM 565 O ILE A 40 -12.265 4.512 3.569 1.00 0.00 O ATOM 566 CB ILE A 40 -11.662 6.983 2.357 1.00 0.00 C ATOM 567 CG1 ILE A 40 -11.908 6.383 0.958 1.00 0.00 C ATOM 568 CG2 ILE A 40 -11.240 8.455 2.241 1.00 0.00 C ATOM 569 CD1 ILE A 40 -13.196 6.906 0.321 1.00 0.00 C ATOM 0 H ILE A 40 -9.516 5.978 1.368 1.00 0.00 H new ATOM 0 HA ILE A 40 -10.413 6.718 4.078 1.00 0.00 H new ATOM 0 HB ILE A 40 -12.600 6.918 2.909 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -11.063 6.618 0.310 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -11.958 5.297 1.035 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -11.998 9.008 1.686 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -11.136 8.883 3.238 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -10.287 8.520 1.717 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -13.325 6.454 -0.663 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -14.046 6.648 0.953 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -13.137 7.989 0.218 1.00 0.00 H new ATOM 581 N ASP A 41 -10.117 3.905 3.885 1.00 0.00 N ATOM 582 CA ASP A 41 -10.307 2.520 4.323 1.00 0.00 C ATOM 583 C ASP A 41 -11.433 1.785 3.577 1.00 0.00 C ATOM 584 O ASP A 41 -12.411 1.329 4.164 1.00 0.00 O ATOM 585 CB ASP A 41 -10.437 2.436 5.853 1.00 0.00 C ATOM 586 CG ASP A 41 -9.889 1.112 6.371 1.00 0.00 C ATOM 587 OD1 ASP A 41 -10.565 0.072 6.221 1.00 0.00 O ATOM 588 OD2 ASP A 41 -8.747 1.161 6.881 1.00 0.00 O ATOM 0 H ASP A 41 -9.130 4.160 3.855 1.00 0.00 H new ATOM 0 HA ASP A 41 -9.403 1.977 4.046 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -9.898 3.263 6.314 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -11.484 2.539 6.140 1.00 0.00 H new ATOM 593 N CYS A 42 -11.278 1.676 2.255 1.00 0.00 N ATOM 594 CA CYS A 42 -12.294 1.120 1.364 1.00 0.00 C ATOM 595 C CYS A 42 -12.036 -0.348 0.983 1.00 0.00 C ATOM 596 O CYS A 42 -12.947 -1.058 0.558 1.00 0.00 O ATOM 597 CB CYS A 42 -12.377 1.970 0.122 1.00 0.00 C ATOM 598 SG CYS A 42 -11.340 1.442 -1.259 1.00 0.00 S ATOM 0 H CYS A 42 -10.432 1.976 1.770 1.00 0.00 H new ATOM 0 HA CYS A 42 -13.240 1.131 1.905 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -13.414 1.991 -0.213 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -12.107 2.993 0.385 1.00 0.00 H new ATOM 603 N GLY A 43 -10.787 -0.801 1.113 1.00 0.00 N ATOM 604 CA GLY A 43 -10.335 -2.073 0.576 1.00 0.00 C ATOM 605 C GLY A 43 -10.067 -1.928 -0.929 1.00 0.00 C ATOM 606 O GLY A 43 -9.399 -0.987 -1.363 1.00 0.00 O ATOM 0 H GLY A 43 -10.057 -0.283 1.602 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.428 -2.394 1.088 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -11.088 -2.841 0.750 1.00 0.00 H new ATOM 610 N ALA A 44 -10.579 -2.866 -1.732 1.00 0.00 N ATOM 611 CA ALA A 44 -10.414 -2.922 -3.184 1.00 0.00 C ATOM 612 C ALA A 44 -8.960 -3.198 -3.588 1.00 0.00 C ATOM 613 O ALA A 44 -8.653 -4.295 -4.048 1.00 0.00 O ATOM 614 CB ALA A 44 -10.995 -1.679 -3.872 1.00 0.00 C ATOM 0 H ALA A 44 -11.142 -3.637 -1.372 1.00 0.00 H new ATOM 0 HA ALA A 44 -10.995 -3.772 -3.542 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -10.852 -1.759 -4.950 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -12.060 -1.605 -3.651 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -10.486 -0.788 -3.504 1.00 0.00 H new ATOM 620 N CYS A 45 -8.064 -2.230 -3.395 1.00 0.00 N ATOM 621 CA CYS A 45 -6.644 -2.335 -3.718 1.00 0.00 C ATOM 622 C CYS A 45 -6.041 -3.640 -3.162 1.00 0.00 C ATOM 623 O CYS A 45 -5.405 -4.391 -3.900 1.00 0.00 O ATOM 624 CB CYS A 45 -5.934 -1.075 -3.275 1.00 0.00 C ATOM 625 SG CYS A 45 -6.027 -0.713 -1.503 1.00 0.00 S ATOM 0 H CYS A 45 -8.315 -1.325 -2.998 1.00 0.00 H new ATOM 0 HA CYS A 45 -6.506 -2.407 -4.797 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -4.884 -1.151 -3.558 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -6.352 -0.231 -3.823 1.00 0.00 H new ATOM 630 N GLU A 46 -6.311 -3.966 -1.892 1.00 0.00 N ATOM 631 CA GLU A 46 -5.884 -5.226 -1.276 1.00 0.00 C ATOM 632 C GLU A 46 -6.396 -6.445 -2.059 1.00 0.00 C ATOM 633 O GLU A 46 -5.672 -7.415 -2.267 1.00 0.00 O ATOM 634 CB GLU A 46 -6.335 -5.258 0.202 1.00 0.00 C ATOM 635 CG GLU A 46 -6.145 -6.603 0.934 1.00 0.00 C ATOM 636 CD GLU A 46 -4.701 -7.071 1.126 1.00 0.00 C ATOM 637 OE1 GLU A 46 -3.816 -6.644 0.355 1.00 0.00 O ATOM 638 OE2 GLU A 46 -4.499 -7.903 2.035 1.00 0.00 O ATOM 0 H GLU A 46 -6.834 -3.359 -1.261 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.796 -5.280 -1.308 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -5.786 -4.489 0.746 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -7.390 -4.988 0.246 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -6.614 -6.528 1.915 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -6.684 -7.373 0.381 1.00 0.00 H new ATOM 645 N ALA A 47 -7.658 -6.409 -2.497 1.00 0.00 N ATOM 646 CA ALA A 47 -8.235 -7.502 -3.268 1.00 0.00 C ATOM 647 C ALA A 47 -7.590 -7.574 -4.653 1.00 0.00 C ATOM 648 O ALA A 47 -7.421 -8.660 -5.202 1.00 0.00 O ATOM 649 CB ALA A 47 -9.755 -7.342 -3.364 1.00 0.00 C ATOM 0 H ALA A 47 -8.296 -5.631 -2.328 1.00 0.00 H new ATOM 0 HA ALA A 47 -8.031 -8.443 -2.757 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -10.172 -8.166 -3.943 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -10.185 -7.348 -2.363 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -9.991 -6.398 -3.855 1.00 0.00 H new ATOM 655 N VAL A 48 -7.239 -6.419 -5.227 1.00 0.00 N ATOM 656 CA VAL A 48 -6.546 -6.352 -6.498 1.00 0.00 C ATOM 657 C VAL A 48 -5.134 -6.932 -6.373 1.00 0.00 C ATOM 658 O VAL A 48 -4.697 -7.630 -7.287 1.00 0.00 O ATOM 659 CB VAL A 48 -6.580 -4.909 -7.029 1.00 0.00 C ATOM 660 CG1 VAL A 48 -5.626 -4.699 -8.205 1.00 0.00 C ATOM 661 CG2 VAL A 48 -8.002 -4.550 -7.476 1.00 0.00 C ATOM 0 H VAL A 48 -7.432 -5.506 -4.814 1.00 0.00 H new ATOM 0 HA VAL A 48 -7.054 -6.971 -7.237 1.00 0.00 H new ATOM 0 HB VAL A 48 -6.259 -4.262 -6.212 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -5.687 -3.665 -8.543 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -4.606 -4.918 -7.889 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -5.904 -5.365 -9.022 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -8.018 -3.527 -7.851 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -8.318 -5.231 -8.266 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -8.683 -4.637 -6.629 1.00 0.00 H new ATOM 671 N CYS A 49 -4.411 -6.655 -5.280 1.00 0.00 N ATOM 672 CA CYS A 49 -3.070 -7.199 -5.088 1.00 0.00 C ATOM 673 C CYS A 49 -3.135 -8.735 -5.091 1.00 0.00 C ATOM 674 O CYS A 49 -3.661 -9.318 -4.143 1.00 0.00 O ATOM 675 CB CYS A 49 -2.446 -6.658 -3.815 1.00 0.00 C ATOM 676 SG CYS A 49 -0.683 -6.939 -3.588 1.00 0.00 S ATOM 0 H CYS A 49 -4.736 -6.058 -4.519 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.429 -6.884 -5.911 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.625 -5.583 -3.780 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.971 -7.097 -2.967 1.00 0.00 H new ATOM 681 N PRO A 50 -2.578 -9.436 -6.099 1.00 0.00 N ATOM 682 CA PRO A 50 -2.742 -10.882 -6.247 1.00 0.00 C ATOM 683 C PRO A 50 -1.942 -11.683 -5.208 1.00 0.00 C ATOM 684 O PRO A 50 -1.795 -12.896 -5.336 1.00 0.00 O ATOM 685 CB PRO A 50 -2.286 -11.185 -7.679 1.00 0.00 C ATOM 686 CG PRO A 50 -1.223 -10.118 -7.937 1.00 0.00 C ATOM 687 CD PRO A 50 -1.758 -8.903 -7.178 1.00 0.00 C ATOM 0 HA PRO A 50 -3.775 -11.182 -6.073 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -1.877 -12.191 -7.767 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -3.110 -11.113 -8.388 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -0.245 -10.426 -7.567 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -1.110 -9.911 -9.001 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -0.941 -8.297 -6.785 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -2.345 -8.260 -7.834 1.00 0.00 H new ATOM 695 N VAL A 51 -1.418 -10.999 -4.190 1.00 0.00 N ATOM 696 CA VAL A 51 -0.665 -11.519 -3.070 1.00 0.00 C ATOM 697 C VAL A 51 -1.444 -11.235 -1.772 1.00 0.00 C ATOM 698 O VAL A 51 -1.254 -11.940 -0.786 1.00 0.00 O ATOM 699 CB VAL A 51 0.746 -10.873 -3.068 1.00 0.00 C ATOM 700 CG1 VAL A 51 1.126 -10.189 -4.396 1.00 0.00 C ATOM 701 CG2 VAL A 51 0.933 -9.841 -1.950 1.00 0.00 C ATOM 0 H VAL A 51 -1.523 -9.986 -4.132 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.533 -12.598 -3.148 1.00 0.00 H new ATOM 0 HB VAL A 51 1.404 -11.726 -2.905 1.00 0.00 H new ATOM 0 HG11 VAL A 51 2.126 -9.763 -4.313 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.111 -10.924 -5.201 1.00 0.00 H new ATOM 0 HG13 VAL A 51 0.411 -9.396 -4.615 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.940 -9.426 -2.003 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.203 -9.040 -2.069 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.789 -10.322 -0.983 1.00 0.00 H new ATOM 711 N SER A 52 -2.277 -10.181 -1.769 1.00 0.00 N ATOM 712 CA SER A 52 -2.929 -9.624 -0.595 1.00 0.00 C ATOM 713 C SER A 52 -1.906 -9.273 0.493 1.00 0.00 C ATOM 714 O SER A 52 -1.741 -10.023 1.456 1.00 0.00 O ATOM 715 CB SER A 52 -4.040 -10.558 -0.117 1.00 0.00 C ATOM 716 OG SER A 52 -4.912 -10.840 -1.199 1.00 0.00 O ATOM 0 H SER A 52 -2.518 -9.681 -2.625 1.00 0.00 H new ATOM 0 HA SER A 52 -3.407 -8.681 -0.859 1.00 0.00 H new ATOM 0 HB2 SER A 52 -3.612 -11.482 0.271 1.00 0.00 H new ATOM 0 HB3 SER A 52 -4.593 -10.095 0.700 1.00 0.00 H new ATOM 0 HG SER A 52 -5.625 -11.440 -0.897 1.00 0.00 H new ATOM 722 N ALA A 53 -1.184 -8.158 0.307 1.00 0.00 N ATOM 723 CA ALA A 53 -0.175 -7.642 1.235 1.00 0.00 C ATOM 724 C ALA A 53 -0.394 -6.166 1.587 1.00 0.00 C ATOM 725 O ALA A 53 0.455 -5.562 2.251 1.00 0.00 O ATOM 726 CB ALA A 53 1.225 -7.834 0.646 1.00 0.00 C ATOM 0 H ALA A 53 -1.292 -7.574 -0.522 1.00 0.00 H new ATOM 0 HA ALA A 53 -0.272 -8.211 2.160 1.00 0.00 H new ATOM 0 HB1 ALA A 53 1.969 -7.448 1.343 1.00 0.00 H new ATOM 0 HB2 ALA A 53 1.405 -8.895 0.475 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.299 -7.296 -0.299 1.00 0.00 H new ATOM 732 N ILE A 54 -1.507 -5.580 1.141 1.00 0.00 N ATOM 733 CA ILE A 54 -1.894 -4.223 1.473 1.00 0.00 C ATOM 734 C ILE A 54 -2.749 -4.319 2.739 1.00 0.00 C ATOM 735 O ILE A 54 -3.977 -4.310 2.683 1.00 0.00 O ATOM 736 CB ILE A 54 -2.630 -3.574 0.287 1.00 0.00 C ATOM 737 CG1 ILE A 54 -1.898 -3.834 -1.042 1.00 0.00 C ATOM 738 CG2 ILE A 54 -2.739 -2.075 0.558 1.00 0.00 C ATOM 739 CD1 ILE A 54 -2.464 -3.009 -2.203 1.00 0.00 C ATOM 0 H ILE A 54 -2.172 -6.051 0.528 1.00 0.00 H new ATOM 0 HA ILE A 54 -1.036 -3.579 1.665 1.00 0.00 H new ATOM 0 HB ILE A 54 -3.623 -4.014 0.192 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -0.840 -3.603 -0.920 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -1.966 -4.894 -1.288 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -3.258 -1.592 -0.270 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -3.297 -1.912 1.480 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -1.740 -1.650 0.658 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -1.909 -3.234 -3.114 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -3.515 -3.258 -2.348 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -2.371 -1.947 -1.974 1.00 0.00 H new ATOM 751 N TYR A 55 -2.098 -4.444 3.895 1.00 0.00 N ATOM 752 CA TYR A 55 -2.768 -4.768 5.141 1.00 0.00 C ATOM 753 C TYR A 55 -3.058 -3.490 5.897 1.00 0.00 C ATOM 754 O TYR A 55 -2.447 -2.460 5.633 1.00 0.00 O ATOM 755 CB TYR A 55 -1.868 -5.660 5.996 1.00 0.00 C ATOM 756 CG TYR A 55 -1.530 -7.017 5.411 1.00 0.00 C ATOM 757 CD1 TYR A 55 -2.545 -7.844 4.895 1.00 0.00 C ATOM 758 CD2 TYR A 55 -0.201 -7.481 5.442 1.00 0.00 C ATOM 759 CE1 TYR A 55 -2.226 -9.109 4.379 1.00 0.00 C ATOM 760 CE2 TYR A 55 0.110 -8.762 4.956 1.00 0.00 C ATOM 761 CZ TYR A 55 -0.899 -9.565 4.399 1.00 0.00 C ATOM 762 OH TYR A 55 -0.562 -10.720 3.762 1.00 0.00 O ATOM 0 H TYR A 55 -1.090 -4.322 3.988 1.00 0.00 H new ATOM 0 HA TYR A 55 -3.698 -5.293 4.924 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -0.937 -5.126 6.187 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -2.352 -5.812 6.961 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.570 -7.505 4.896 1.00 0.00 H new ATOM 0 HD2 TYR A 55 0.581 -6.851 5.840 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -3.004 -9.734 3.965 1.00 0.00 H new ATOM 0 HE2 TYR A 55 1.124 -9.129 5.011 1.00 0.00 H new ATOM 0 HH TYR A 55 -0.960 -10.728 2.866 1.00 0.00 H new ATOM 772 N HIS A 56 -3.961 -3.548 6.873 1.00 0.00 N ATOM 773 CA HIS A 56 -4.207 -2.387 7.703 1.00 0.00 C ATOM 774 C HIS A 56 -2.928 -1.973 8.406 1.00 0.00 C ATOM 775 O HIS A 56 -2.107 -2.827 8.744 1.00 0.00 O ATOM 776 CB HIS A 56 -5.303 -2.678 8.733 1.00 0.00 C ATOM 777 CG HIS A 56 -5.951 -1.437 9.283 1.00 0.00 C ATOM 778 ND1 HIS A 56 -5.725 -0.875 10.520 1.00 0.00 N ATOM 779 CD2 HIS A 56 -6.764 -0.590 8.583 1.00 0.00 C ATOM 780 CE1 HIS A 56 -6.359 0.310 10.543 1.00 0.00 C ATOM 781 NE2 HIS A 56 -6.989 0.542 9.377 1.00 0.00 N ATOM 0 H HIS A 56 -4.520 -4.370 7.100 1.00 0.00 H new ATOM 0 HA HIS A 56 -4.545 -1.571 7.064 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -6.067 -3.304 8.272 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -4.875 -3.251 9.556 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -5.178 -1.283 11.278 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -7.162 -0.763 7.594 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -6.362 0.986 11.385 1.00 0.00 H new ATOM 789 N GLU A 57 -2.769 -0.678 8.671 1.00 0.00 N ATOM 790 CA GLU A 57 -1.572 -0.184 9.301 1.00 0.00 C ATOM 791 C GLU A 57 -1.209 -0.954 10.554 1.00 0.00 C ATOM 792 O GLU A 57 -0.045 -1.272 10.784 1.00 0.00 O ATOM 793 CB GLU A 57 -1.772 1.286 9.680 1.00 0.00 C ATOM 794 CG GLU A 57 -2.116 2.286 8.585 1.00 0.00 C ATOM 795 CD GLU A 57 -2.225 3.690 9.174 1.00 0.00 C ATOM 796 OE1 GLU A 57 -1.312 4.049 9.943 1.00 0.00 O ATOM 797 OE2 GLU A 57 -3.167 4.443 8.849 1.00 0.00 O ATOM 0 H GLU A 57 -3.461 0.039 8.455 1.00 0.00 H new ATOM 0 HA GLU A 57 -0.760 -0.306 8.584 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -2.565 1.329 10.427 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -0.858 1.629 10.165 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -1.350 2.267 7.810 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -3.057 2.008 8.110 1.00 0.00 H new ATOM 804 N ASP A 58 -2.222 -1.255 11.362 1.00 0.00 N ATOM 805 CA ASP A 58 -1.960 -1.988 12.584 1.00 0.00 C ATOM 806 C ASP A 58 -1.824 -3.486 12.329 1.00 0.00 C ATOM 807 O ASP A 58 -1.188 -4.190 13.109 1.00 0.00 O ATOM 808 CB ASP A 58 -2.960 -1.657 13.690 1.00 0.00 C ATOM 809 CG ASP A 58 -2.443 -2.165 15.035 1.00 0.00 C ATOM 810 OD1 ASP A 58 -1.200 -2.160 15.215 1.00 0.00 O ATOM 811 OD2 ASP A 58 -3.303 -2.536 15.858 1.00 0.00 O ATOM 0 H ASP A 58 -3.198 -1.010 11.197 1.00 0.00 H new ATOM 0 HA ASP A 58 -0.992 -1.652 12.955 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -3.119 -0.580 13.736 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -3.925 -2.113 13.467 1.00 0.00 H new ATOM 816 N PHE A 59 -2.372 -3.980 11.213 1.00 0.00 N ATOM 817 CA PHE A 59 -2.245 -5.388 10.891 1.00 0.00 C ATOM 818 C PHE A 59 -0.799 -5.653 10.485 1.00 0.00 C ATOM 819 O PHE A 59 -0.269 -6.731 10.742 1.00 0.00 O ATOM 820 CB PHE A 59 -3.197 -5.754 9.753 1.00 0.00 C ATOM 821 CG PHE A 59 -4.683 -5.849 10.056 1.00 0.00 C ATOM 822 CD1 PHE A 59 -5.226 -5.417 11.283 1.00 0.00 C ATOM 823 CD2 PHE A 59 -5.544 -6.330 9.049 1.00 0.00 C ATOM 824 CE1 PHE A 59 -6.617 -5.439 11.486 1.00 0.00 C ATOM 825 CE2 PHE A 59 -6.933 -6.353 9.255 1.00 0.00 C ATOM 826 CZ PHE A 59 -7.471 -5.900 10.471 1.00 0.00 C ATOM 0 H PHE A 59 -2.897 -3.429 10.534 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.505 -5.999 11.755 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -3.066 -5.017 8.961 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -2.878 -6.715 9.350 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -4.572 -5.068 12.069 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -5.134 -6.683 8.114 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -7.030 -5.101 12.425 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -7.588 -6.719 8.478 1.00 0.00 H new ATOM 0 HZ PHE A 59 -8.540 -5.906 10.625 1.00 0.00 H new ATOM 836 N VAL A 60 -0.160 -4.669 9.847 1.00 0.00 N ATOM 837 CA VAL A 60 1.262 -4.743 9.576 1.00 0.00 C ATOM 838 C VAL A 60 2.043 -4.902 10.901 1.00 0.00 C ATOM 839 O VAL A 60 1.836 -4.105 11.824 1.00 0.00 O ATOM 840 CB VAL A 60 1.685 -3.516 8.754 1.00 0.00 C ATOM 841 CG1 VAL A 60 3.202 -3.527 8.562 1.00 0.00 C ATOM 842 CG2 VAL A 60 1.000 -3.564 7.379 1.00 0.00 C ATOM 0 H VAL A 60 -0.611 -3.817 9.513 1.00 0.00 H new ATOM 0 HA VAL A 60 1.498 -5.622 8.977 1.00 0.00 H new ATOM 0 HB VAL A 60 1.391 -2.608 9.280 1.00 0.00 H new ATOM 0 HG11 VAL A 60 3.501 -2.656 7.979 1.00 0.00 H new ATOM 0 HG12 VAL A 60 3.692 -3.498 9.535 1.00 0.00 H new ATOM 0 HG13 VAL A 60 3.495 -4.435 8.035 1.00 0.00 H new ATOM 0 HG21 VAL A 60 1.298 -2.694 6.793 1.00 0.00 H new ATOM 0 HG22 VAL A 60 1.297 -4.473 6.856 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -0.082 -3.559 7.511 1.00 0.00 H new ATOM 852 N PRO A 61 2.915 -5.923 11.019 1.00 0.00 N ATOM 853 CA PRO A 61 3.783 -6.115 12.175 1.00 0.00 C ATOM 854 C PRO A 61 4.731 -4.938 12.418 1.00 0.00 C ATOM 855 O PRO A 61 5.125 -4.238 11.489 1.00 0.00 O ATOM 856 CB PRO A 61 4.597 -7.381 11.884 1.00 0.00 C ATOM 857 CG PRO A 61 3.722 -8.161 10.911 1.00 0.00 C ATOM 858 CD PRO A 61 3.050 -7.052 10.108 1.00 0.00 C ATOM 0 HA PRO A 61 3.176 -6.197 13.076 1.00 0.00 H new ATOM 0 HB2 PRO A 61 5.566 -7.141 11.446 1.00 0.00 H new ATOM 0 HB3 PRO A 61 4.790 -7.950 12.793 1.00 0.00 H new ATOM 0 HG2 PRO A 61 4.312 -8.822 10.275 1.00 0.00 H new ATOM 0 HG3 PRO A 61 2.994 -8.784 11.430 1.00 0.00 H new ATOM 0 HD2 PRO A 61 3.649 -6.782 9.238 1.00 0.00 H new ATOM 0 HD3 PRO A 61 2.077 -7.373 9.738 1.00 0.00 H new ATOM 866 N GLU A 62 5.131 -4.759 13.673 1.00 0.00 N ATOM 867 CA GLU A 62 6.035 -3.785 14.225 1.00 0.00 C ATOM 868 C GLU A 62 7.316 -3.626 13.394 1.00 0.00 C ATOM 869 O GLU A 62 7.730 -2.507 13.096 1.00 0.00 O ATOM 870 CB GLU A 62 6.282 -4.299 15.640 1.00 0.00 C ATOM 871 CG GLU A 62 5.161 -3.922 16.632 1.00 0.00 C ATOM 872 CD GLU A 62 3.755 -4.163 16.092 1.00 0.00 C ATOM 873 OE1 GLU A 62 3.487 -5.319 15.703 1.00 0.00 O ATOM 874 OE2 GLU A 62 2.996 -3.177 15.968 1.00 0.00 O ATOM 0 H GLU A 62 4.779 -5.374 14.407 1.00 0.00 H new ATOM 0 HA GLU A 62 5.626 -2.775 14.222 1.00 0.00 H new ATOM 0 HB2 GLU A 62 6.383 -5.384 15.612 1.00 0.00 H new ATOM 0 HB3 GLU A 62 7.229 -3.900 16.004 1.00 0.00 H new ATOM 0 HG2 GLU A 62 5.292 -4.497 17.549 1.00 0.00 H new ATOM 0 HG3 GLU A 62 5.263 -2.870 16.898 1.00 0.00 H new ATOM 881 N GLU A 63 7.926 -4.732 12.976 1.00 0.00 N ATOM 882 CA GLU A 63 9.050 -4.739 12.051 1.00 0.00 C ATOM 883 C GLU A 63 8.756 -3.861 10.825 1.00 0.00 C ATOM 884 O GLU A 63 9.588 -3.060 10.395 1.00 0.00 O ATOM 885 CB GLU A 63 9.354 -6.180 11.617 1.00 0.00 C ATOM 886 CG GLU A 63 9.695 -7.127 12.783 1.00 0.00 C ATOM 887 CD GLU A 63 8.497 -7.858 13.387 1.00 0.00 C ATOM 888 OE1 GLU A 63 7.378 -7.305 13.310 1.00 0.00 O ATOM 889 OE2 GLU A 63 8.727 -8.961 13.925 1.00 0.00 O ATOM 0 H GLU A 63 7.646 -5.665 13.278 1.00 0.00 H new ATOM 0 HA GLU A 63 9.922 -4.326 12.558 1.00 0.00 H new ATOM 0 HB2 GLU A 63 8.492 -6.577 11.081 1.00 0.00 H new ATOM 0 HB3 GLU A 63 10.188 -6.169 10.916 1.00 0.00 H new ATOM 0 HG2 GLU A 63 10.415 -7.867 12.433 1.00 0.00 H new ATOM 0 HG3 GLU A 63 10.185 -6.552 13.568 1.00 0.00 H new ATOM 896 N TRP A 64 7.557 -4.025 10.262 1.00 0.00 N ATOM 897 CA TRP A 64 7.110 -3.366 9.046 1.00 0.00 C ATOM 898 C TRP A 64 6.270 -2.112 9.331 1.00 0.00 C ATOM 899 O TRP A 64 5.910 -1.407 8.391 1.00 0.00 O ATOM 900 CB TRP A 64 6.385 -4.395 8.169 1.00 0.00 C ATOM 901 CG TRP A 64 7.220 -5.473 7.534 1.00 0.00 C ATOM 902 CD1 TRP A 64 8.562 -5.444 7.338 1.00 0.00 C ATOM 903 CD2 TRP A 64 6.767 -6.731 6.941 1.00 0.00 C ATOM 904 NE1 TRP A 64 8.961 -6.581 6.670 1.00 0.00 N ATOM 905 CE2 TRP A 64 7.904 -7.430 6.440 1.00 0.00 C ATOM 906 CE3 TRP A 64 5.506 -7.337 6.739 1.00 0.00 C ATOM 907 CZ2 TRP A 64 7.802 -8.669 5.796 1.00 0.00 C ATOM 908 CZ3 TRP A 64 5.388 -8.550 6.031 1.00 0.00 C ATOM 909 CH2 TRP A 64 6.532 -9.196 5.530 1.00 0.00 C ATOM 0 H TRP A 64 6.850 -4.644 10.659 1.00 0.00 H new ATOM 0 HA TRP A 64 7.975 -2.992 8.499 1.00 0.00 H new ATOM 0 HB2 TRP A 64 5.619 -4.876 8.777 1.00 0.00 H new ATOM 0 HB3 TRP A 64 5.869 -3.856 7.374 1.00 0.00 H new ATOM 0 HD1 TRP A 64 9.219 -4.649 7.658 1.00 0.00 H new ATOM 0 HE1 TRP A 64 9.921 -6.770 6.382 1.00 0.00 H new ATOM 0 HE3 TRP A 64 4.619 -6.863 7.133 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 8.691 -9.211 5.508 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 4.413 -8.986 5.872 1.00 0.00 H new ATOM 0 HH2 TRP A 64 6.432 -10.096 4.942 1.00 0.00 H new ATOM 920 N LYS A 65 6.012 -1.763 10.599 1.00 0.00 N ATOM 921 CA LYS A 65 5.424 -0.478 10.983 1.00 0.00 C ATOM 922 C LYS A 65 6.272 0.667 10.395 1.00 0.00 C ATOM 923 O LYS A 65 5.766 1.744 10.083 1.00 0.00 O ATOM 924 CB LYS A 65 5.306 -0.392 12.510 1.00 0.00 C ATOM 925 CG LYS A 65 3.890 -0.239 13.084 1.00 0.00 C ATOM 926 CD LYS A 65 3.046 -1.519 12.963 1.00 0.00 C ATOM 927 CE LYS A 65 1.749 -1.413 13.786 1.00 0.00 C ATOM 928 NZ LYS A 65 1.182 -2.740 14.120 1.00 0.00 N ATOM 0 H LYS A 65 6.209 -2.373 11.393 1.00 0.00 H new ATOM 0 HA LYS A 65 4.416 -0.387 10.578 1.00 0.00 H new ATOM 0 HB2 LYS A 65 5.751 -1.291 12.937 1.00 0.00 H new ATOM 0 HB3 LYS A 65 5.905 0.453 12.851 1.00 0.00 H new ATOM 0 HG2 LYS A 65 3.959 0.045 14.134 1.00 0.00 H new ATOM 0 HG3 LYS A 65 3.381 0.574 12.567 1.00 0.00 H new ATOM 0 HD2 LYS A 65 2.801 -1.698 11.916 1.00 0.00 H new ATOM 0 HD3 LYS A 65 3.628 -2.375 13.306 1.00 0.00 H new ATOM 0 HE2 LYS A 65 1.950 -0.865 14.706 1.00 0.00 H new ATOM 0 HE3 LYS A 65 1.013 -0.837 13.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 0.218 -2.622 14.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 1.154 -3.331 13.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 1.776 -3.200 14.839 1.00 0.00 H new ATOM 942 N SER A 66 7.567 0.412 10.196 1.00 0.00 N ATOM 943 CA SER A 66 8.471 1.267 9.446 1.00 0.00 C ATOM 944 C SER A 66 7.827 1.716 8.124 1.00 0.00 C ATOM 945 O SER A 66 7.834 2.903 7.791 1.00 0.00 O ATOM 946 CB SER A 66 9.757 0.467 9.204 1.00 0.00 C ATOM 947 OG SER A 66 9.426 -0.837 8.752 1.00 0.00 O ATOM 0 H SER A 66 8.023 -0.422 10.566 1.00 0.00 H new ATOM 0 HA SER A 66 8.696 2.176 10.003 1.00 0.00 H new ATOM 0 HB2 SER A 66 10.379 0.973 8.465 1.00 0.00 H new ATOM 0 HB3 SER A 66 10.339 0.408 10.123 1.00 0.00 H new ATOM 0 HG SER A 66 9.552 -1.478 9.482 1.00 0.00 H new ATOM 953 N TYR A 67 7.229 0.782 7.376 1.00 0.00 N ATOM 954 CA TYR A 67 6.530 1.121 6.150 1.00 0.00 C ATOM 955 C TYR A 67 5.321 2.007 6.416 1.00 0.00 C ATOM 956 O TYR A 67 5.017 2.832 5.566 1.00 0.00 O ATOM 957 CB TYR A 67 6.066 -0.098 5.352 1.00 0.00 C ATOM 958 CG TYR A 67 7.157 -0.851 4.616 1.00 0.00 C ATOM 959 CD1 TYR A 67 7.507 -0.461 3.310 1.00 0.00 C ATOM 960 CD2 TYR A 67 7.785 -1.965 5.203 1.00 0.00 C ATOM 961 CE1 TYR A 67 8.490 -1.172 2.600 1.00 0.00 C ATOM 962 CE2 TYR A 67 8.754 -2.690 4.484 1.00 0.00 C ATOM 963 CZ TYR A 67 9.107 -2.293 3.183 1.00 0.00 C ATOM 964 OH TYR A 67 10.027 -3.005 2.474 1.00 0.00 O ATOM 0 H TYR A 67 7.220 -0.212 7.605 1.00 0.00 H new ATOM 0 HA TYR A 67 7.268 1.658 5.554 1.00 0.00 H new ATOM 0 HB2 TYR A 67 5.568 -0.788 6.033 1.00 0.00 H new ATOM 0 HB3 TYR A 67 5.320 0.227 4.627 1.00 0.00 H new ATOM 0 HD1 TYR A 67 7.019 0.387 2.852 1.00 0.00 H new ATOM 0 HD2 TYR A 67 7.523 -2.264 6.207 1.00 0.00 H new ATOM 0 HE1 TYR A 67 8.772 -0.857 1.606 1.00 0.00 H new ATOM 0 HE2 TYR A 67 9.226 -3.552 4.932 1.00 0.00 H new ATOM 0 HH TYR A 67 10.358 -3.747 3.021 1.00 0.00 H new ATOM 974 N ILE A 68 4.600 1.859 7.528 1.00 0.00 N ATOM 975 CA ILE A 68 3.453 2.702 7.808 1.00 0.00 C ATOM 976 C ILE A 68 3.967 4.130 7.947 1.00 0.00 C ATOM 977 O ILE A 68 3.444 5.054 7.322 1.00 0.00 O ATOM 978 CB ILE A 68 2.726 2.167 9.054 1.00 0.00 C ATOM 979 CG1 ILE A 68 1.834 0.962 8.737 1.00 0.00 C ATOM 980 CG2 ILE A 68 1.869 3.252 9.697 1.00 0.00 C ATOM 981 CD1 ILE A 68 2.528 -0.199 8.034 1.00 0.00 C ATOM 0 H ILE A 68 4.796 1.161 8.245 1.00 0.00 H new ATOM 0 HA ILE A 68 2.713 2.693 7.008 1.00 0.00 H new ATOM 0 HB ILE A 68 3.507 1.850 9.746 1.00 0.00 H new ATOM 0 HG12 ILE A 68 1.403 0.595 9.669 1.00 0.00 H new ATOM 0 HG13 ILE A 68 1.005 1.299 8.114 1.00 0.00 H new ATOM 0 HG21 ILE A 68 1.367 2.846 10.575 1.00 0.00 H new ATOM 0 HG22 ILE A 68 2.503 4.087 9.995 1.00 0.00 H new ATOM 0 HG23 ILE A 68 1.124 3.599 8.981 1.00 0.00 H new ATOM 0 HD11 ILE A 68 1.809 -0.999 7.856 1.00 0.00 H new ATOM 0 HD12 ILE A 68 2.934 0.142 7.082 1.00 0.00 H new ATOM 0 HD13 ILE A 68 3.338 -0.572 8.661 1.00 0.00 H new ATOM 993 N GLN A 69 5.038 4.299 8.727 1.00 0.00 N ATOM 994 CA GLN A 69 5.666 5.600 8.856 1.00 0.00 C ATOM 995 C GLN A 69 6.104 6.126 7.487 1.00 0.00 C ATOM 996 O GLN A 69 5.867 7.289 7.187 1.00 0.00 O ATOM 997 CB GLN A 69 6.820 5.543 9.862 1.00 0.00 C ATOM 998 CG GLN A 69 7.352 6.943 10.204 1.00 0.00 C ATOM 999 CD GLN A 69 6.287 7.850 10.812 1.00 0.00 C ATOM 1000 OE1 GLN A 69 5.912 7.689 11.968 1.00 0.00 O ATOM 1001 NE2 GLN A 69 5.782 8.806 10.039 1.00 0.00 N ATOM 0 H GLN A 69 5.478 3.556 9.270 1.00 0.00 H new ATOM 0 HA GLN A 69 4.937 6.309 9.248 1.00 0.00 H new ATOM 0 HB2 GLN A 69 6.483 5.050 10.774 1.00 0.00 H new ATOM 0 HB3 GLN A 69 7.629 4.937 9.453 1.00 0.00 H new ATOM 0 HG2 GLN A 69 8.184 6.850 10.902 1.00 0.00 H new ATOM 0 HG3 GLN A 69 7.745 7.408 9.300 1.00 0.00 H new ATOM 0 HE21 GLN A 69 6.114 8.916 9.081 1.00 0.00 H new ATOM 0 HE22 GLN A 69 5.062 9.430 10.404 1.00 0.00 H new ATOM 1010 N LYS A 70 6.714 5.289 6.644 1.00 0.00 N ATOM 1011 CA LYS A 70 7.147 5.700 5.311 1.00 0.00 C ATOM 1012 C LYS A 70 5.964 6.162 4.464 1.00 0.00 C ATOM 1013 O LYS A 70 5.988 7.234 3.867 1.00 0.00 O ATOM 1014 CB LYS A 70 7.892 4.543 4.632 1.00 0.00 C ATOM 1015 CG LYS A 70 8.497 4.920 3.279 1.00 0.00 C ATOM 1016 CD LYS A 70 9.502 3.855 2.820 1.00 0.00 C ATOM 1017 CE LYS A 70 10.279 4.365 1.600 1.00 0.00 C ATOM 1018 NZ LYS A 70 11.023 3.297 0.908 1.00 0.00 N ATOM 0 H LYS A 70 6.919 4.315 6.866 1.00 0.00 H new ATOM 0 HA LYS A 70 7.825 6.548 5.409 1.00 0.00 H new ATOM 0 HB2 LYS A 70 8.686 4.195 5.292 1.00 0.00 H new ATOM 0 HB3 LYS A 70 7.204 3.709 4.494 1.00 0.00 H new ATOM 0 HG2 LYS A 70 7.705 5.024 2.537 1.00 0.00 H new ATOM 0 HG3 LYS A 70 8.993 5.888 3.354 1.00 0.00 H new ATOM 0 HD2 LYS A 70 10.192 3.620 3.630 1.00 0.00 H new ATOM 0 HD3 LYS A 70 8.979 2.932 2.570 1.00 0.00 H new ATOM 0 HE2 LYS A 70 9.584 4.829 0.900 1.00 0.00 H new ATOM 0 HE3 LYS A 70 10.976 5.140 1.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 11.719 3.721 0.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 11.515 2.707 1.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 10.360 2.708 0.364 1.00 0.00 H new ATOM 1032 N ASN A 71 4.933 5.326 4.410 1.00 0.00 N ATOM 1033 CA ASN A 71 3.702 5.584 3.674 1.00 0.00 C ATOM 1034 C ASN A 71 3.060 6.902 4.133 1.00 0.00 C ATOM 1035 O ASN A 71 2.552 7.661 3.311 1.00 0.00 O ATOM 1036 CB ASN A 71 2.753 4.387 3.806 1.00 0.00 C ATOM 1037 CG ASN A 71 3.010 3.284 2.777 1.00 0.00 C ATOM 1038 OD1 ASN A 71 2.302 3.148 1.779 1.00 0.00 O ATOM 1039 ND2 ASN A 71 4.024 2.457 3.011 1.00 0.00 N ATOM 0 H ASN A 71 4.931 4.426 4.890 1.00 0.00 H new ATOM 0 HA ASN A 71 3.931 5.703 2.615 1.00 0.00 H new ATOM 0 HB2 ASN A 71 2.848 3.967 4.807 1.00 0.00 H new ATOM 0 HB3 ASN A 71 1.725 4.736 3.703 1.00 0.00 H new ATOM 0 HD21 ASN A 71 4.224 1.698 2.360 1.00 0.00 H new ATOM 0 HD22 ASN A 71 4.602 2.582 3.842 1.00 0.00 H new ATOM 1046 N ARG A 72 3.096 7.198 5.438 1.00 0.00 N ATOM 1047 CA ARG A 72 2.640 8.451 6.010 1.00 0.00 C ATOM 1048 C ARG A 72 3.490 9.601 5.482 1.00 0.00 C ATOM 1049 O ARG A 72 2.991 10.561 4.899 1.00 0.00 O ATOM 1050 CB ARG A 72 2.802 8.343 7.527 1.00 0.00 C ATOM 1051 CG ARG A 72 2.146 9.494 8.292 1.00 0.00 C ATOM 1052 CD ARG A 72 1.226 8.875 9.336 1.00 0.00 C ATOM 1053 NE ARG A 72 0.089 8.209 8.676 1.00 0.00 N ATOM 1054 CZ ARG A 72 -0.568 7.119 9.113 1.00 0.00 C ATOM 1055 NH1 ARG A 72 0.063 6.258 9.910 1.00 0.00 N ATOM 1056 NH2 ARG A 72 -1.835 6.891 8.752 1.00 0.00 N ATOM 0 H ARG A 72 3.455 6.548 6.137 1.00 0.00 H new ATOM 0 HA ARG A 72 1.601 8.642 5.743 1.00 0.00 H new ATOM 0 HB2 ARG A 72 2.371 7.400 7.865 1.00 0.00 H new ATOM 0 HB3 ARG A 72 3.864 8.314 7.770 1.00 0.00 H new ATOM 0 HG2 ARG A 72 2.901 10.120 8.767 1.00 0.00 H new ATOM 0 HG3 ARG A 72 1.582 10.135 7.614 1.00 0.00 H new ATOM 0 HD2 ARG A 72 1.779 8.155 9.939 1.00 0.00 H new ATOM 0 HD3 ARG A 72 0.862 9.646 10.015 1.00 0.00 H new ATOM 0 HE ARG A 72 -0.233 8.616 7.798 1.00 0.00 H new ATOM 0 HH11 ARG A 72 1.031 6.429 10.181 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -0.422 5.427 10.249 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -2.316 7.548 8.137 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -2.320 6.060 9.091 1.00 0.00 H new ATOM 1070 N ASP A 73 4.786 9.466 5.751 1.00 0.00 N ATOM 1071 CA ASP A 73 5.831 10.457 5.592 1.00 0.00 C ATOM 1072 C ASP A 73 5.995 10.919 4.154 1.00 0.00 C ATOM 1073 O ASP A 73 6.051 12.121 3.918 1.00 0.00 O ATOM 1074 CB ASP A 73 7.102 9.794 6.121 1.00 0.00 C ATOM 1075 CG ASP A 73 8.352 10.623 5.876 1.00 0.00 C ATOM 1076 OD1 ASP A 73 8.892 10.557 4.754 1.00 0.00 O ATOM 1077 OD2 ASP A 73 8.774 11.327 6.819 1.00 0.00 O ATOM 0 H ASP A 73 5.155 8.588 6.115 1.00 0.00 H new ATOM 0 HA ASP A 73 5.587 11.367 6.140 1.00 0.00 H new ATOM 0 HB2 ASP A 73 6.994 9.617 7.191 1.00 0.00 H new ATOM 0 HB3 ASP A 73 7.221 8.819 5.647 1.00 0.00 H new ATOM 1082 N PHE A 74 6.046 9.979 3.212 1.00 0.00 N ATOM 1083 CA PHE A 74 6.293 10.224 1.795 1.00 0.00 C ATOM 1084 C PHE A 74 5.658 11.514 1.267 1.00 0.00 C ATOM 1085 O PHE A 74 6.296 12.274 0.543 1.00 0.00 O ATOM 1086 CB PHE A 74 5.849 9.013 0.975 1.00 0.00 C ATOM 1087 CG PHE A 74 6.966 8.254 0.290 1.00 0.00 C ATOM 1088 CD1 PHE A 74 8.136 7.915 0.997 1.00 0.00 C ATOM 1089 CD2 PHE A 74 6.898 8.028 -1.097 1.00 0.00 C ATOM 1090 CE1 PHE A 74 9.256 7.424 0.304 1.00 0.00 C ATOM 1091 CE2 PHE A 74 8.009 7.518 -1.782 1.00 0.00 C ATOM 1092 CZ PHE A 74 9.184 7.193 -1.080 1.00 0.00 C ATOM 0 H PHE A 74 5.911 8.990 3.424 1.00 0.00 H new ATOM 0 HA PHE A 74 7.368 10.369 1.684 1.00 0.00 H new ATOM 0 HB2 PHE A 74 5.314 8.326 1.631 1.00 0.00 H new ATOM 0 HB3 PHE A 74 5.140 9.347 0.217 1.00 0.00 H new ATOM 0 HD1 PHE A 74 8.173 8.032 2.070 1.00 0.00 H new ATOM 0 HD2 PHE A 74 5.988 8.248 -1.635 1.00 0.00 H new ATOM 0 HE1 PHE A 74 10.174 7.224 0.837 1.00 0.00 H new ATOM 0 HE2 PHE A 74 7.963 7.374 -2.851 1.00 0.00 H new ATOM 0 HZ PHE A 74 10.028 6.767 -1.603 1.00 0.00 H new ATOM 1102 N PHE A 75 4.390 11.733 1.613 1.00 0.00 N ATOM 1103 CA PHE A 75 3.575 12.802 1.056 1.00 0.00 C ATOM 1104 C PHE A 75 3.329 13.929 2.066 1.00 0.00 C ATOM 1105 O PHE A 75 2.570 14.849 1.773 1.00 0.00 O ATOM 1106 CB PHE A 75 2.269 12.189 0.550 1.00 0.00 C ATOM 1107 CG PHE A 75 2.446 10.840 -0.130 1.00 0.00 C ATOM 1108 CD1 PHE A 75 2.993 10.775 -1.424 1.00 0.00 C ATOM 1109 CD2 PHE A 75 2.238 9.650 0.596 1.00 0.00 C ATOM 1110 CE1 PHE A 75 3.289 9.527 -2.002 1.00 0.00 C ATOM 1111 CE2 PHE A 75 2.478 8.403 0.000 1.00 0.00 C ATOM 1112 CZ PHE A 75 3.013 8.343 -1.297 1.00 0.00 C ATOM 0 H PHE A 75 3.896 11.162 2.299 1.00 0.00 H new ATOM 0 HA PHE A 75 4.106 13.270 0.227 1.00 0.00 H new ATOM 0 HB2 PHE A 75 1.583 12.075 1.389 1.00 0.00 H new ATOM 0 HB3 PHE A 75 1.802 12.880 -0.151 1.00 0.00 H new ATOM 0 HD1 PHE A 75 3.186 11.684 -1.974 1.00 0.00 H new ATOM 0 HD2 PHE A 75 1.892 9.699 1.618 1.00 0.00 H new ATOM 0 HE1 PHE A 75 3.728 9.479 -2.987 1.00 0.00 H new ATOM 0 HE2 PHE A 75 2.252 7.493 0.536 1.00 0.00 H new ATOM 0 HZ PHE A 75 3.213 7.385 -1.754 1.00 0.00 H new ATOM 1122 N LYS A 76 3.920 13.839 3.263 1.00 0.00 N ATOM 1123 CA LYS A 76 3.756 14.785 4.363 1.00 0.00 C ATOM 1124 C LYS A 76 5.102 15.475 4.595 1.00 0.00 C ATOM 1125 O LYS A 76 5.223 16.690 4.457 1.00 0.00 O ATOM 1126 CB LYS A 76 3.328 14.003 5.620 1.00 0.00 C ATOM 1127 CG LYS A 76 1.816 13.759 5.763 1.00 0.00 C ATOM 1128 CD LYS A 76 1.164 13.207 4.486 1.00 0.00 C ATOM 1129 CE LYS A 76 -0.164 12.477 4.739 1.00 0.00 C ATOM 1130 NZ LYS A 76 -0.043 11.017 4.554 1.00 0.00 N ATOM 0 H LYS A 76 4.551 13.072 3.497 1.00 0.00 H new ATOM 0 HA LYS A 76 2.997 15.534 4.136 1.00 0.00 H new ATOM 0 HB2 LYS A 76 3.836 13.038 5.617 1.00 0.00 H new ATOM 0 HB3 LYS A 76 3.676 14.544 6.500 1.00 0.00 H new ATOM 0 HG2 LYS A 76 1.644 13.060 6.581 1.00 0.00 H new ATOM 0 HG3 LYS A 76 1.329 14.695 6.036 1.00 0.00 H new ATOM 0 HD2 LYS A 76 0.990 14.030 3.792 1.00 0.00 H new ATOM 0 HD3 LYS A 76 1.859 12.522 4.000 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -0.504 12.686 5.753 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -0.925 12.865 4.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -0.932 10.641 4.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 0.735 10.814 3.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 0.154 10.566 5.470 1.00 0.00 H new ATOM 1144 N LYS A 77 6.090 14.641 4.914 1.00 0.00 N ATOM 1145 CA LYS A 77 7.453 14.931 5.307 1.00 0.00 C ATOM 1146 C LYS A 77 7.559 15.431 6.749 1.00 0.00 C ATOM 1147 O LYS A 77 6.573 15.996 7.266 1.00 0.00 O ATOM 1148 CB LYS A 77 8.201 15.787 4.269 1.00 0.00 C ATOM 1149 CG LYS A 77 9.716 15.942 4.505 1.00 0.00 C ATOM 1150 CD LYS A 77 10.609 14.769 4.050 1.00 0.00 C ATOM 1151 CE LYS A 77 10.319 13.392 4.666 1.00 0.00 C ATOM 1152 NZ LYS A 77 10.226 13.410 6.143 1.00 0.00 N ATOM 1153 OXT LYS A 77 8.648 15.185 7.319 1.00 0.00 O ATOM 0 H LYS A 77 5.928 13.634 4.899 1.00 0.00 H new ATOM 0 HA LYS A 77 7.990 13.982 5.311 1.00 0.00 H new ATOM 0 HB2 LYS A 77 8.048 15.348 3.283 1.00 0.00 H new ATOM 0 HB3 LYS A 77 7.751 16.779 4.250 1.00 0.00 H new ATOM 0 HG2 LYS A 77 10.050 16.844 3.992 1.00 0.00 H new ATOM 0 HG3 LYS A 77 9.880 16.102 5.571 1.00 0.00 H new ATOM 0 HD2 LYS A 77 10.525 14.680 2.967 1.00 0.00 H new ATOM 0 HD3 LYS A 77 11.645 15.027 4.270 1.00 0.00 H new ATOM 0 HE2 LYS A 77 9.384 13.010 4.256 1.00 0.00 H new ATOM 0 HE3 LYS A 77 11.105 12.698 4.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 9.625 12.624 6.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 11.177 13.307 6.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 9.811 14.312 6.454 1.00 0.00 H new TER 1167 LYS A 77 HETATM 1168 FE1 SF4 A 78 2.569 -4.138 -4.647 1.00 0.00 FE HETATM 1169 FE2 SF4 A 78 1.378 -4.821 -6.758 1.00 0.00 FE HETATM 1170 FE3 SF4 A 78 0.351 -3.121 -5.306 1.00 0.00 FE HETATM 1171 FE4 SF4 A 78 0.437 -5.574 -4.614 1.00 0.00 FE HETATM 1172 S1 SF4 A 78 2.352 -6.243 -5.453 1.00 0.00 S HETATM 1173 S2 SF4 A 78 2.159 -2.908 -6.467 1.00 0.00 S HETATM 1174 S3 SF4 A 78 0.803 -3.815 -3.403 1.00 0.00 S HETATM 1175 S4 SF4 A 78 -0.737 -4.915 -6.252 1.00 0.00 S HETATM 1176 FE1 SF4 A 79 -7.588 3.527 -2.089 1.00 0.00 FE HETATM 1177 FE2 SF4 A 79 -7.514 2.931 0.361 1.00 0.00 FE HETATM 1178 FE3 SF4 A 79 -9.278 1.940 -1.146 1.00 0.00 FE HETATM 1179 FE4 SF4 A 79 -6.908 1.134 -1.266 1.00 0.00 FE HETATM 1180 S1 SF4 A 79 -5.752 2.965 -0.909 1.00 0.00 S HETATM 1181 S2 SF4 A 79 -9.100 4.018 -0.492 1.00 0.00 S HETATM 1182 S3 SF4 A 79 -8.245 1.612 -2.906 1.00 0.00 S HETATM 1183 S4 SF4 A 79 -8.049 0.851 0.495 1.00 0.00 S