USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 308 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -124:sc= 0.0678 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 46:sc= 0.637 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -114:sc= -1.02 (180deg=-1.4) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.0052) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.0176 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= -1.13 K(o=-1.1,f=-1.9) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.239 F(o=-1.2,f=-0.24) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc=-0.00104 X(o=-0.001,f=0) USER MOD Single : A 36 THR OG1 : rot 30:sc= 1.14 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 142:sc= 0.688 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.285 -26.414 -9.897 1.00 0.00 N ATOM 2 CA GLY A 1 6.901 -26.496 -10.327 1.00 0.00 C ATOM 3 C GLY A 1 6.104 -25.263 -9.950 1.00 0.00 C ATOM 4 O GLY A 1 6.674 -24.225 -9.615 1.00 0.00 O ATOM 0 H1 GLY A 1 8.912 -26.544 -10.717 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.461 -25.482 -9.471 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.475 -27.157 -9.195 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.867 -26.631 -11.408 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.437 -27.376 -9.881 1.00 0.00 H new ATOM 8 N SER A 2 4.780 -25.376 -10.006 1.00 0.00 N ATOM 9 CA SER A 2 3.903 -24.260 -9.673 1.00 0.00 C ATOM 10 C SER A 2 3.711 -24.151 -8.163 1.00 0.00 C ATOM 11 O SER A 2 3.147 -25.046 -7.532 1.00 0.00 O ATOM 12 CB SER A 2 2.547 -24.427 -10.360 1.00 0.00 C ATOM 13 OG SER A 2 1.856 -23.192 -10.434 1.00 0.00 O ATOM 0 H SER A 2 4.292 -26.229 -10.279 1.00 0.00 H new ATOM 0 HA SER A 2 4.372 -23.343 -10.029 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.691 -24.827 -11.364 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.945 -25.152 -9.812 1.00 0.00 H new ATOM 0 HG SER A 2 0.993 -23.326 -10.879 1.00 0.00 H new ATOM 19 N SER A 3 4.184 -23.050 -7.590 1.00 0.00 N ATOM 20 CA SER A 3 4.069 -22.825 -6.154 1.00 0.00 C ATOM 21 C SER A 3 3.105 -21.679 -5.859 1.00 0.00 C ATOM 22 O SER A 3 3.514 -20.525 -5.740 1.00 0.00 O ATOM 23 CB SER A 3 5.442 -22.519 -5.552 1.00 0.00 C ATOM 24 OG SER A 3 6.040 -21.402 -6.188 1.00 0.00 O ATOM 0 H SER A 3 4.651 -22.299 -8.098 1.00 0.00 H new ATOM 0 HA SER A 3 3.676 -23.734 -5.699 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.339 -22.322 -4.485 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.090 -23.390 -5.654 1.00 0.00 H new ATOM 0 HG SER A 3 5.381 -20.681 -6.270 1.00 0.00 H new ATOM 30 N GLY A 4 1.822 -22.008 -5.743 1.00 0.00 N ATOM 31 CA GLY A 4 0.820 -20.997 -5.463 1.00 0.00 C ATOM 32 C GLY A 4 -0.504 -21.596 -5.031 1.00 0.00 C ATOM 33 O GLY A 4 -0.749 -22.786 -5.232 1.00 0.00 O ATOM 0 H GLY A 4 1.459 -22.957 -5.838 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.187 -20.333 -4.681 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.666 -20.387 -6.353 1.00 0.00 H new ATOM 37 N SER A 5 -1.358 -20.772 -4.433 1.00 0.00 N ATOM 38 CA SER A 5 -2.661 -21.229 -3.965 1.00 0.00 C ATOM 39 C SER A 5 -3.604 -21.474 -5.139 1.00 0.00 C ATOM 40 O SER A 5 -4.270 -22.507 -5.209 1.00 0.00 O ATOM 41 CB SER A 5 -3.273 -20.202 -3.010 1.00 0.00 C ATOM 42 OG SER A 5 -2.795 -20.386 -1.689 1.00 0.00 O ATOM 0 H SER A 5 -1.171 -19.784 -4.261 1.00 0.00 H new ATOM 0 HA SER A 5 -2.519 -22.170 -3.433 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.032 -19.195 -3.350 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.359 -20.291 -3.023 1.00 0.00 H new ATOM 0 HG SER A 5 -3.200 -19.717 -1.099 1.00 0.00 H new ATOM 48 N SER A 6 -3.655 -20.516 -6.058 1.00 0.00 N ATOM 49 CA SER A 6 -4.519 -20.625 -7.228 1.00 0.00 C ATOM 50 C SER A 6 -5.984 -20.450 -6.840 1.00 0.00 C ATOM 51 O SER A 6 -6.856 -21.174 -7.319 1.00 0.00 O ATOM 52 CB SER A 6 -4.320 -21.979 -7.912 1.00 0.00 C ATOM 53 OG SER A 6 -4.693 -21.920 -9.278 1.00 0.00 O ATOM 0 H SER A 6 -3.109 -19.656 -6.016 1.00 0.00 H new ATOM 0 HA SER A 6 -4.248 -19.831 -7.924 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.276 -22.282 -7.830 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.913 -22.738 -7.402 1.00 0.00 H new ATOM 0 HG SER A 6 -4.555 -22.797 -9.693 1.00 0.00 H new ATOM 59 N GLY A 7 -6.247 -19.482 -5.966 1.00 0.00 N ATOM 60 CA GLY A 7 -7.607 -19.229 -5.527 1.00 0.00 C ATOM 61 C GLY A 7 -8.044 -17.801 -5.788 1.00 0.00 C ATOM 62 O GLY A 7 -7.248 -16.972 -6.231 1.00 0.00 O ATOM 0 H GLY A 7 -5.543 -18.869 -5.555 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.284 -19.912 -6.040 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.687 -19.441 -4.461 1.00 0.00 H new ATOM 66 N SER A 8 -9.312 -17.512 -5.514 1.00 0.00 N ATOM 67 CA SER A 8 -9.855 -16.176 -5.727 1.00 0.00 C ATOM 68 C SER A 8 -9.449 -15.238 -4.594 1.00 0.00 C ATOM 69 O SER A 8 -9.505 -15.602 -3.421 1.00 0.00 O ATOM 70 CB SER A 8 -11.380 -16.233 -5.835 1.00 0.00 C ATOM 71 OG SER A 8 -11.785 -17.127 -6.857 1.00 0.00 O ATOM 0 H SER A 8 -9.983 -18.186 -5.144 1.00 0.00 H new ATOM 0 HA SER A 8 -9.446 -15.789 -6.660 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.804 -16.549 -4.882 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.771 -15.237 -6.043 1.00 0.00 H new ATOM 0 HG SER A 8 -12.764 -17.147 -6.905 1.00 0.00 H new ATOM 77 N GLY A 9 -9.039 -14.026 -4.956 1.00 0.00 N ATOM 78 CA GLY A 9 -8.630 -13.053 -3.960 1.00 0.00 C ATOM 79 C GLY A 9 -7.393 -12.281 -4.377 1.00 0.00 C ATOM 80 O GLY A 9 -6.487 -12.838 -4.997 1.00 0.00 O ATOM 0 H GLY A 9 -8.983 -13.701 -5.921 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.448 -12.354 -3.782 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.435 -13.563 -3.017 1.00 0.00 H new ATOM 84 N GLU A 10 -7.357 -10.997 -4.038 1.00 0.00 N ATOM 85 CA GLU A 10 -6.223 -10.148 -4.385 1.00 0.00 C ATOM 86 C GLU A 10 -6.274 -8.831 -3.616 1.00 0.00 C ATOM 87 O GLU A 10 -7.348 -8.274 -3.386 1.00 0.00 O ATOM 88 CB GLU A 10 -6.204 -9.873 -5.890 1.00 0.00 C ATOM 89 CG GLU A 10 -5.092 -8.932 -6.323 1.00 0.00 C ATOM 90 CD GLU A 10 -3.712 -9.472 -5.999 1.00 0.00 C ATOM 91 OE1 GLU A 10 -3.435 -9.717 -4.806 1.00 0.00 O ATOM 92 OE2 GLU A 10 -2.910 -9.651 -6.940 1.00 0.00 O ATOM 0 H GLU A 10 -8.099 -10.522 -3.524 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.310 -10.675 -4.109 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.096 -10.818 -6.422 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.163 -9.448 -6.185 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.167 -8.757 -7.396 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.225 -7.968 -5.832 1.00 0.00 H new ATOM 99 N LYS A 11 -5.106 -8.337 -3.221 1.00 0.00 N ATOM 100 CA LYS A 11 -5.015 -7.085 -2.479 1.00 0.00 C ATOM 101 C LYS A 11 -4.617 -5.935 -3.399 1.00 0.00 C ATOM 102 O LYS A 11 -3.709 -6.053 -4.222 1.00 0.00 O ATOM 103 CB LYS A 11 -4.002 -7.216 -1.340 1.00 0.00 C ATOM 104 CG LYS A 11 -4.162 -6.161 -0.259 1.00 0.00 C ATOM 105 CD LYS A 11 -5.416 -6.395 0.567 1.00 0.00 C ATOM 106 CE LYS A 11 -5.178 -7.422 1.662 1.00 0.00 C ATOM 107 NZ LYS A 11 -4.385 -6.858 2.790 1.00 0.00 N ATOM 0 H LYS A 11 -4.208 -8.785 -3.403 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.997 -6.868 -2.060 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.100 -8.204 -0.889 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.995 -7.152 -1.752 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.289 -6.171 0.393 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.206 -5.173 -0.717 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.740 -5.455 1.013 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.223 -6.734 -0.083 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.136 -7.782 2.036 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.655 -8.283 1.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.461 -7.333 2.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.243 -5.839 2.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.897 -7.008 3.683 1.00 0.00 H new ATOM 121 N PRO A 12 -5.309 -4.795 -3.257 1.00 0.00 N ATOM 122 CA PRO A 12 -5.043 -3.601 -4.065 1.00 0.00 C ATOM 123 C PRO A 12 -3.710 -2.949 -3.715 1.00 0.00 C ATOM 124 O PRO A 12 -3.271 -2.014 -4.384 1.00 0.00 O ATOM 125 CB PRO A 12 -6.204 -2.668 -3.711 1.00 0.00 C ATOM 126 CG PRO A 12 -6.636 -3.099 -2.352 1.00 0.00 C ATOM 127 CD PRO A 12 -6.405 -4.584 -2.296 1.00 0.00 C ATOM 0 HA PRO A 12 -4.974 -3.835 -5.127 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.888 -1.625 -3.714 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.017 -2.757 -4.432 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.064 -2.586 -1.579 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.686 -2.861 -2.182 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.129 -4.910 -1.293 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.299 -5.141 -2.577 1.00 0.00 H new ATOM 135 N TYR A 13 -3.071 -3.449 -2.664 1.00 0.00 N ATOM 136 CA TYR A 13 -1.788 -2.914 -2.224 1.00 0.00 C ATOM 137 C TYR A 13 -0.776 -4.034 -2.004 1.00 0.00 C ATOM 138 O TYR A 13 -0.864 -4.785 -1.032 1.00 0.00 O ATOM 139 CB TYR A 13 -1.962 -2.109 -0.935 1.00 0.00 C ATOM 140 CG TYR A 13 -3.103 -1.119 -0.989 1.00 0.00 C ATOM 141 CD1 TYR A 13 -2.968 0.092 -1.658 1.00 0.00 C ATOM 142 CD2 TYR A 13 -4.317 -1.394 -0.372 1.00 0.00 C ATOM 143 CE1 TYR A 13 -4.008 0.999 -1.709 1.00 0.00 C ATOM 144 CE2 TYR A 13 -5.363 -0.493 -0.419 1.00 0.00 C ATOM 145 CZ TYR A 13 -5.204 0.703 -1.089 1.00 0.00 C ATOM 146 OH TYR A 13 -6.243 1.604 -1.139 1.00 0.00 O ATOM 0 H TYR A 13 -3.420 -4.224 -2.101 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.410 -2.257 -3.007 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.128 -2.797 -0.106 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.037 -1.573 -0.724 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.034 0.328 -2.146 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.445 -2.329 0.154 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.885 1.936 -2.232 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.300 -0.723 0.066 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.014 1.242 -0.654 1.00 0.00 H new ATOM 156 N LYS A 14 0.185 -4.142 -2.915 1.00 0.00 N ATOM 157 CA LYS A 14 1.217 -5.168 -2.822 1.00 0.00 C ATOM 158 C LYS A 14 2.553 -4.645 -3.338 1.00 0.00 C ATOM 159 O LYS A 14 2.670 -4.244 -4.496 1.00 0.00 O ATOM 160 CB LYS A 14 0.803 -6.409 -3.616 1.00 0.00 C ATOM 161 CG LYS A 14 1.880 -7.478 -3.681 1.00 0.00 C ATOM 162 CD LYS A 14 1.379 -8.734 -4.374 1.00 0.00 C ATOM 163 CE LYS A 14 2.255 -9.935 -4.051 1.00 0.00 C ATOM 164 NZ LYS A 14 1.545 -11.221 -4.296 1.00 0.00 N ATOM 0 H LYS A 14 0.271 -3.531 -3.727 1.00 0.00 H new ATOM 0 HA LYS A 14 1.333 -5.437 -1.772 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.093 -6.835 -3.166 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.539 -6.109 -4.630 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.748 -7.089 -4.214 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.210 -7.725 -2.672 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.353 -8.937 -4.066 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.362 -8.574 -5.452 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.160 -9.898 -4.658 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.568 -9.886 -3.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.175 -12.015 -4.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.695 -11.268 -3.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.268 -11.280 -5.297 1.00 0.00 H new ATOM 178 N CYS A 15 3.560 -4.652 -2.471 1.00 0.00 N ATOM 179 CA CYS A 15 4.890 -4.179 -2.838 1.00 0.00 C ATOM 180 C CYS A 15 5.475 -5.023 -3.967 1.00 0.00 C ATOM 181 O CYS A 15 5.039 -6.149 -4.204 1.00 0.00 O ATOM 182 CB CYS A 15 5.820 -4.216 -1.624 1.00 0.00 C ATOM 183 SG CYS A 15 7.487 -3.554 -1.945 1.00 0.00 S ATOM 0 H CYS A 15 3.480 -4.980 -1.509 1.00 0.00 H new ATOM 0 HA CYS A 15 4.799 -3.150 -3.187 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.365 -3.647 -0.813 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.910 -5.246 -1.280 1.00 0.00 H new ATOM 188 N ASN A 16 6.464 -4.469 -4.660 1.00 0.00 N ATOM 189 CA ASN A 16 7.109 -5.170 -5.764 1.00 0.00 C ATOM 190 C ASN A 16 8.536 -5.566 -5.398 1.00 0.00 C ATOM 191 O ASN A 16 8.989 -6.663 -5.723 1.00 0.00 O ATOM 192 CB ASN A 16 7.117 -4.292 -7.018 1.00 0.00 C ATOM 193 CG ASN A 16 7.100 -5.109 -8.295 1.00 0.00 C ATOM 194 OD1 ASN A 16 6.118 -5.786 -8.600 1.00 0.00 O ATOM 195 ND2 ASN A 16 8.191 -5.049 -9.050 1.00 0.00 N ATOM 0 H ASN A 16 6.836 -3.537 -4.477 1.00 0.00 H new ATOM 0 HA ASN A 16 6.540 -6.077 -5.967 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.250 -3.631 -7.001 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.003 -3.657 -7.008 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.238 -5.577 -9.921 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.982 -4.475 -8.759 1.00 0.00 H new ATOM 202 N GLU A 17 9.239 -4.665 -4.719 1.00 0.00 N ATOM 203 CA GLU A 17 10.615 -4.921 -4.309 1.00 0.00 C ATOM 204 C GLU A 17 10.742 -6.297 -3.660 1.00 0.00 C ATOM 205 O GLU A 17 11.543 -7.127 -4.091 1.00 0.00 O ATOM 206 CB GLU A 17 11.089 -3.841 -3.335 1.00 0.00 C ATOM 207 CG GLU A 17 11.642 -2.603 -4.022 1.00 0.00 C ATOM 208 CD GLU A 17 10.553 -1.640 -4.454 1.00 0.00 C ATOM 209 OE1 GLU A 17 9.538 -1.532 -3.734 1.00 0.00 O ATOM 210 OE2 GLU A 17 10.715 -0.996 -5.511 1.00 0.00 O ATOM 0 H GLU A 17 8.879 -3.752 -4.441 1.00 0.00 H new ATOM 0 HA GLU A 17 11.243 -4.898 -5.200 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.256 -3.550 -2.695 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.858 -4.261 -2.686 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.326 -2.092 -3.345 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.222 -2.905 -4.894 1.00 0.00 H new ATOM 217 N CYS A 18 9.946 -6.531 -2.622 1.00 0.00 N ATOM 218 CA CYS A 18 9.969 -7.804 -1.912 1.00 0.00 C ATOM 219 C CYS A 18 8.727 -8.629 -2.235 1.00 0.00 C ATOM 220 O CYS A 18 8.814 -9.833 -2.475 1.00 0.00 O ATOM 221 CB CYS A 18 10.060 -7.569 -0.403 1.00 0.00 C ATOM 222 SG CYS A 18 8.697 -6.570 0.277 1.00 0.00 S ATOM 0 H CYS A 18 9.277 -5.855 -2.254 1.00 0.00 H new ATOM 0 HA CYS A 18 10.848 -8.359 -2.240 1.00 0.00 H new ATOM 0 HB2 CYS A 18 10.077 -8.534 0.104 1.00 0.00 H new ATOM 0 HB3 CYS A 18 11.005 -7.075 -0.179 1.00 0.00 H new ATOM 227 N GLY A 19 7.571 -7.972 -2.241 1.00 0.00 N ATOM 228 CA GLY A 19 6.328 -8.661 -2.536 1.00 0.00 C ATOM 229 C GLY A 19 5.423 -8.768 -1.325 1.00 0.00 C ATOM 230 O GLY A 19 4.688 -9.744 -1.175 1.00 0.00 O ATOM 0 H GLY A 19 7.473 -6.975 -2.047 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.803 -8.133 -3.332 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.550 -9.661 -2.909 1.00 0.00 H new ATOM 234 N LYS A 20 5.477 -7.763 -0.458 1.00 0.00 N ATOM 235 CA LYS A 20 4.656 -7.747 0.747 1.00 0.00 C ATOM 236 C LYS A 20 3.242 -7.266 0.437 1.00 0.00 C ATOM 237 O LYS A 20 2.949 -6.851 -0.685 1.00 0.00 O ATOM 238 CB LYS A 20 5.291 -6.848 1.810 1.00 0.00 C ATOM 239 CG LYS A 20 6.253 -7.579 2.730 1.00 0.00 C ATOM 240 CD LYS A 20 7.167 -6.611 3.464 1.00 0.00 C ATOM 241 CE LYS A 20 8.388 -7.319 4.031 1.00 0.00 C ATOM 242 NZ LYS A 20 8.089 -7.986 5.329 1.00 0.00 N ATOM 0 H LYS A 20 6.081 -6.948 -0.567 1.00 0.00 H new ATOM 0 HA LYS A 20 4.598 -8.766 1.130 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.822 -6.034 1.316 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.501 -6.395 2.410 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.689 -8.168 3.453 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.854 -8.278 2.148 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.486 -5.822 2.783 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.616 -6.130 4.272 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.743 -8.060 3.315 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.194 -6.598 4.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.946 -8.457 5.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.774 -7.275 6.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.338 -8.692 5.192 1.00 0.00 H new ATOM 256 N VAL A 21 2.370 -7.321 1.438 1.00 0.00 N ATOM 257 CA VAL A 21 0.987 -6.888 1.272 1.00 0.00 C ATOM 258 C VAL A 21 0.509 -6.100 2.486 1.00 0.00 C ATOM 259 O VAL A 21 0.836 -6.435 3.625 1.00 0.00 O ATOM 260 CB VAL A 21 0.046 -8.087 1.048 1.00 0.00 C ATOM 261 CG1 VAL A 21 -1.394 -7.617 0.909 1.00 0.00 C ATOM 262 CG2 VAL A 21 0.478 -8.881 -0.175 1.00 0.00 C ATOM 0 H VAL A 21 2.596 -7.661 2.373 1.00 0.00 H new ATOM 0 HA VAL A 21 0.960 -6.246 0.392 1.00 0.00 H new ATOM 0 HB VAL A 21 0.106 -8.742 1.917 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.044 -8.478 0.751 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.696 -7.096 1.817 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.475 -6.940 0.058 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.198 -9.724 -0.319 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.448 -8.238 -1.055 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.493 -9.250 -0.029 1.00 0.00 H new ATOM 272 N PHE A 22 -0.268 -5.051 2.236 1.00 0.00 N ATOM 273 CA PHE A 22 -0.792 -4.214 3.309 1.00 0.00 C ATOM 274 C PHE A 22 -2.251 -3.851 3.052 1.00 0.00 C ATOM 275 O PHE A 22 -2.671 -3.688 1.906 1.00 0.00 O ATOM 276 CB PHE A 22 0.046 -2.941 3.446 1.00 0.00 C ATOM 277 CG PHE A 22 1.526 -3.185 3.370 1.00 0.00 C ATOM 278 CD1 PHE A 22 2.158 -3.317 2.144 1.00 0.00 C ATOM 279 CD2 PHE A 22 2.285 -3.284 4.525 1.00 0.00 C ATOM 280 CE1 PHE A 22 3.519 -3.542 2.071 1.00 0.00 C ATOM 281 CE2 PHE A 22 3.647 -3.508 4.458 1.00 0.00 C ATOM 282 CZ PHE A 22 4.265 -3.638 3.229 1.00 0.00 C ATOM 0 H PHE A 22 -0.549 -4.760 1.299 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.735 -4.780 4.239 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.239 -2.242 2.660 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.187 -2.463 4.398 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.580 -3.243 1.235 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.807 -3.185 5.488 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.999 -3.643 1.109 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.228 -3.581 5.365 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.329 -3.814 3.174 1.00 0.00 H new ATOM 292 N THR A 23 -3.022 -3.728 4.128 1.00 0.00 N ATOM 293 CA THR A 23 -4.435 -3.386 4.021 1.00 0.00 C ATOM 294 C THR A 23 -4.620 -1.917 3.659 1.00 0.00 C ATOM 295 O THR A 23 -5.458 -1.575 2.825 1.00 0.00 O ATOM 296 CB THR A 23 -5.184 -3.678 5.335 1.00 0.00 C ATOM 297 OG1 THR A 23 -4.640 -2.885 6.396 1.00 0.00 O ATOM 298 CG2 THR A 23 -5.089 -5.152 5.697 1.00 0.00 C ATOM 0 H THR A 23 -2.691 -3.860 5.084 1.00 0.00 H new ATOM 0 HA THR A 23 -4.851 -4.007 3.228 1.00 0.00 H new ATOM 0 HB THR A 23 -6.234 -3.423 5.193 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.123 -3.075 7.227 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.625 -5.333 6.628 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.531 -5.751 4.901 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.042 -5.429 5.821 1.00 0.00 H new ATOM 306 N GLN A 24 -3.832 -1.053 4.291 1.00 0.00 N ATOM 307 CA GLN A 24 -3.910 0.380 4.034 1.00 0.00 C ATOM 308 C GLN A 24 -2.740 0.843 3.171 1.00 0.00 C ATOM 309 O GLN A 24 -1.644 0.290 3.246 1.00 0.00 O ATOM 310 CB GLN A 24 -3.924 1.156 5.352 1.00 0.00 C ATOM 311 CG GLN A 24 -5.136 0.857 6.221 1.00 0.00 C ATOM 312 CD GLN A 24 -5.032 1.476 7.600 1.00 0.00 C ATOM 313 OE1 GLN A 24 -4.881 2.691 7.738 1.00 0.00 O ATOM 314 NE2 GLN A 24 -5.113 0.644 8.631 1.00 0.00 N ATOM 0 H GLN A 24 -3.133 -1.320 4.984 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.836 0.577 3.494 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.019 0.921 5.912 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -3.897 2.224 5.136 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.033 1.229 5.727 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.250 -0.223 6.319 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -5.238 -0.356 8.471 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.050 1.004 9.583 1.00 0.00 H new ATOM 323 N ASN A 25 -2.983 1.860 2.351 1.00 0.00 N ATOM 324 CA ASN A 25 -1.950 2.397 1.473 1.00 0.00 C ATOM 325 C ASN A 25 -0.778 2.946 2.282 1.00 0.00 C ATOM 326 O ASN A 25 0.380 2.631 2.009 1.00 0.00 O ATOM 327 CB ASN A 25 -2.529 3.498 0.582 1.00 0.00 C ATOM 328 CG ASN A 25 -3.052 4.675 1.384 1.00 0.00 C ATOM 329 OD1 ASN A 25 -4.138 4.614 1.961 1.00 0.00 O ATOM 330 ND2 ASN A 25 -2.279 5.754 1.423 1.00 0.00 N ATOM 0 H ASN A 25 -3.886 2.329 2.276 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.586 1.584 0.845 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.760 3.845 -0.108 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.337 3.086 -0.022 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.578 6.577 1.946 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.386 5.760 0.930 1.00 0.00 H new ATOM 337 N SER A 26 -1.089 3.768 3.279 1.00 0.00 N ATOM 338 CA SER A 26 -0.063 4.363 4.127 1.00 0.00 C ATOM 339 C SER A 26 0.985 3.327 4.521 1.00 0.00 C ATOM 340 O SER A 26 2.180 3.622 4.568 1.00 0.00 O ATOM 341 CB SER A 26 -0.696 4.968 5.382 1.00 0.00 C ATOM 342 OG SER A 26 0.176 5.903 5.993 1.00 0.00 O ATOM 0 H SER A 26 -2.043 4.037 3.519 1.00 0.00 H new ATOM 0 HA SER A 26 0.428 5.153 3.560 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.634 5.458 5.120 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.938 4.175 6.090 1.00 0.00 H new ATOM 0 HG SER A 26 -0.252 6.276 6.792 1.00 0.00 H new ATOM 348 N HIS A 27 0.529 2.111 4.803 1.00 0.00 N ATOM 349 CA HIS A 27 1.426 1.029 5.192 1.00 0.00 C ATOM 350 C HIS A 27 2.376 0.674 4.052 1.00 0.00 C ATOM 351 O HIS A 27 3.573 0.475 4.266 1.00 0.00 O ATOM 352 CB HIS A 27 0.623 -0.205 5.605 1.00 0.00 C ATOM 353 CG HIS A 27 -0.279 0.032 6.777 1.00 0.00 C ATOM 354 ND1 HIS A 27 -0.780 1.180 7.290 1.00 0.00 N flip ATOM 355 CD2 HIS A 27 -0.766 -0.985 7.570 1.00 0.00 C flip ATOM 356 CE1 HIS A 27 -1.554 0.839 8.372 1.00 0.00 C flip ATOM 357 NE2 HIS A 27 -1.529 -0.474 8.519 1.00 0.00 N flip ATOM 0 H HIS A 27 -0.457 1.850 4.769 1.00 0.00 H new ATOM 0 HA HIS A 27 2.018 1.369 6.042 1.00 0.00 H new ATOM 0 HB2 HIS A 27 0.024 -0.539 4.758 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.313 -1.014 5.846 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.556 -2.036 7.436 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.095 1.531 9.000 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.016 -1.003 9.242 1.00 0.00 H new ATOM 365 N LEU A 28 1.835 0.594 2.841 1.00 0.00 N ATOM 366 CA LEU A 28 2.634 0.262 1.667 1.00 0.00 C ATOM 367 C LEU A 28 3.569 1.411 1.301 1.00 0.00 C ATOM 368 O LEU A 28 4.790 1.253 1.289 1.00 0.00 O ATOM 369 CB LEU A 28 1.724 -0.066 0.482 1.00 0.00 C ATOM 370 CG LEU A 28 2.428 -0.394 -0.835 1.00 0.00 C ATOM 371 CD1 LEU A 28 3.253 -1.664 -0.697 1.00 0.00 C ATOM 372 CD2 LEU A 28 1.414 -0.534 -1.961 1.00 0.00 C ATOM 0 H LEU A 28 0.847 0.755 2.647 1.00 0.00 H new ATOM 0 HA LEU A 28 3.239 -0.613 1.906 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.096 -0.914 0.756 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.060 0.782 0.314 1.00 0.00 H new ATOM 0 HG LEU A 28 3.101 0.427 -1.080 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.747 -1.882 -1.644 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.004 -1.527 0.081 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.600 -2.495 -0.429 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.933 -0.767 -2.891 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.715 -1.336 -1.724 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.867 0.401 -2.076 1.00 0.00 H new ATOM 384 N THR A 29 2.987 2.569 1.006 1.00 0.00 N ATOM 385 CA THR A 29 3.767 3.745 0.641 1.00 0.00 C ATOM 386 C THR A 29 4.884 3.997 1.647 1.00 0.00 C ATOM 387 O THR A 29 5.936 4.532 1.299 1.00 0.00 O ATOM 388 CB THR A 29 2.880 5.002 0.551 1.00 0.00 C ATOM 389 OG1 THR A 29 3.690 6.157 0.308 1.00 0.00 O ATOM 390 CG2 THR A 29 2.084 5.195 1.833 1.00 0.00 C ATOM 0 H THR A 29 1.978 2.718 1.013 1.00 0.00 H new ATOM 0 HA THR A 29 4.201 3.545 -0.338 1.00 0.00 H new ATOM 0 HB THR A 29 2.182 4.869 -0.275 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.119 6.951 0.251 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.465 6.088 1.746 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.446 4.327 2.000 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.769 5.308 2.673 1.00 0.00 H new ATOM 398 N ASN A 30 4.650 3.607 2.895 1.00 0.00 N ATOM 399 CA ASN A 30 5.638 3.790 3.952 1.00 0.00 C ATOM 400 C ASN A 30 6.730 2.728 3.866 1.00 0.00 C ATOM 401 O ASN A 30 7.921 3.042 3.907 1.00 0.00 O ATOM 402 CB ASN A 30 4.964 3.735 5.324 1.00 0.00 C ATOM 403 CG ASN A 30 5.965 3.798 6.463 1.00 0.00 C ATOM 404 OD1 ASN A 30 6.796 4.703 6.523 1.00 0.00 O ATOM 405 ND2 ASN A 30 5.888 2.833 7.371 1.00 0.00 N ATOM 0 H ASN A 30 3.784 3.162 3.200 1.00 0.00 H new ATOM 0 HA ASN A 30 6.098 4.769 3.820 1.00 0.00 H new ATOM 0 HB2 ASN A 30 4.262 4.564 5.414 1.00 0.00 H new ATOM 0 HB3 ASN A 30 4.384 2.816 5.404 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.535 2.822 8.160 1.00 0.00 H new ATOM 0 HD22 ASN A 30 5.182 2.102 7.280 1.00 0.00 H new ATOM 412 N HIS A 31 6.317 1.471 3.745 1.00 0.00 N ATOM 413 CA HIS A 31 7.260 0.362 3.652 1.00 0.00 C ATOM 414 C HIS A 31 8.338 0.651 2.612 1.00 0.00 C ATOM 415 O HIS A 31 9.529 0.650 2.922 1.00 0.00 O ATOM 416 CB HIS A 31 6.525 -0.931 3.296 1.00 0.00 C ATOM 417 CG HIS A 31 7.428 -2.011 2.785 1.00 0.00 C ATOM 418 ND1 HIS A 31 8.415 -2.593 3.553 1.00 0.00 N ATOM 419 CD2 HIS A 31 7.488 -2.617 1.576 1.00 0.00 C ATOM 420 CE1 HIS A 31 9.044 -3.508 2.838 1.00 0.00 C ATOM 421 NE2 HIS A 31 8.500 -3.543 1.634 1.00 0.00 N ATOM 0 H HIS A 31 5.336 1.195 3.709 1.00 0.00 H new ATOM 0 HA HIS A 31 7.740 0.243 4.623 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.999 -1.295 4.179 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.769 -0.714 2.542 1.00 0.00 H new ATOM 0 HD1 HIS A 31 8.626 -2.354 4.522 1.00 0.00 H new ATOM 0 HD2 HIS A 31 6.857 -2.410 0.724 1.00 0.00 H new ATOM 0 HE1 HIS A 31 9.864 -4.123 3.179 1.00 0.00 H new ATOM 429 N TRP A 32 7.912 0.898 1.379 1.00 0.00 N ATOM 430 CA TRP A 32 8.842 1.189 0.293 1.00 0.00 C ATOM 431 C TRP A 32 10.030 2.001 0.796 1.00 0.00 C ATOM 432 O TRP A 32 11.151 1.843 0.312 1.00 0.00 O ATOM 433 CB TRP A 32 8.128 1.946 -0.828 1.00 0.00 C ATOM 434 CG TRP A 32 7.455 1.045 -1.819 1.00 0.00 C ATOM 435 CD1 TRP A 32 6.347 0.277 -1.607 1.00 0.00 C ATOM 436 CD2 TRP A 32 7.849 0.819 -3.177 1.00 0.00 C ATOM 437 NE1 TRP A 32 6.028 -0.414 -2.751 1.00 0.00 N ATOM 438 CE2 TRP A 32 6.933 -0.098 -3.728 1.00 0.00 C ATOM 439 CE3 TRP A 32 8.884 1.303 -3.981 1.00 0.00 C ATOM 440 CZ2 TRP A 32 7.025 -0.540 -5.046 1.00 0.00 C ATOM 441 CZ3 TRP A 32 8.974 0.863 -5.288 1.00 0.00 C ATOM 442 CH2 TRP A 32 8.048 -0.050 -5.810 1.00 0.00 C ATOM 0 H TRP A 32 6.929 0.903 1.106 1.00 0.00 H new ATOM 0 HA TRP A 32 9.214 0.242 -0.098 1.00 0.00 H new ATOM 0 HB2 TRP A 32 7.385 2.612 -0.390 1.00 0.00 H new ATOM 0 HB3 TRP A 32 8.850 2.573 -1.350 1.00 0.00 H new ATOM 0 HD1 TRP A 32 5.801 0.221 -0.677 1.00 0.00 H new ATOM 0 HE1 TRP A 32 5.244 -1.058 -2.855 1.00 0.00 H new ATOM 0 HE3 TRP A 32 9.601 2.009 -3.588 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.313 -1.245 -5.450 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 9.771 1.229 -5.918 1.00 0.00 H new ATOM 0 HH2 TRP A 32 8.144 -0.373 -6.836 1.00 0.00 H new ATOM 453 N ARG A 33 9.777 2.869 1.770 1.00 0.00 N ATOM 454 CA ARG A 33 10.827 3.707 2.338 1.00 0.00 C ATOM 455 C ARG A 33 12.108 2.906 2.547 1.00 0.00 C ATOM 456 O ARG A 33 13.178 3.291 2.073 1.00 0.00 O ATOM 457 CB ARG A 33 10.366 4.308 3.667 1.00 0.00 C ATOM 458 CG ARG A 33 9.200 5.274 3.527 1.00 0.00 C ATOM 459 CD ARG A 33 9.681 6.696 3.285 1.00 0.00 C ATOM 460 NE ARG A 33 8.610 7.673 3.466 1.00 0.00 N ATOM 461 CZ ARG A 33 8.717 8.952 3.123 1.00 0.00 C ATOM 462 NH1 ARG A 33 9.841 9.406 2.585 1.00 0.00 N ATOM 463 NH2 ARG A 33 7.699 9.780 3.319 1.00 0.00 N ATOM 0 H ARG A 33 8.855 3.011 2.182 1.00 0.00 H new ATOM 0 HA ARG A 33 11.034 4.514 1.635 1.00 0.00 H new ATOM 0 HB2 ARG A 33 10.079 3.501 4.341 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.204 4.828 4.131 1.00 0.00 H new ATOM 0 HG2 ARG A 33 8.562 4.959 2.701 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.590 5.244 4.430 1.00 0.00 H new ATOM 0 HD2 ARG A 33 10.499 6.924 3.969 1.00 0.00 H new ATOM 0 HD3 ARG A 33 10.079 6.777 2.274 1.00 0.00 H new ATOM 0 HE ARG A 33 7.732 7.356 3.878 1.00 0.00 H new ATOM 0 HH11 ARG A 33 10.626 8.773 2.434 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.920 10.388 2.323 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.833 9.435 3.733 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.782 10.762 3.055 1.00 0.00 H new ATOM 477 N ILE A 34 11.993 1.790 3.260 1.00 0.00 N ATOM 478 CA ILE A 34 13.142 0.935 3.531 1.00 0.00 C ATOM 479 C ILE A 34 13.833 0.516 2.238 1.00 0.00 C ATOM 480 O ILE A 34 15.058 0.401 2.185 1.00 0.00 O ATOM 481 CB ILE A 34 12.732 -0.327 4.313 1.00 0.00 C ATOM 482 CG1 ILE A 34 11.864 -1.236 3.439 1.00 0.00 C ATOM 483 CG2 ILE A 34 11.992 0.055 5.586 1.00 0.00 C ATOM 484 CD1 ILE A 34 12.659 -2.249 2.645 1.00 0.00 C ATOM 0 H ILE A 34 11.116 1.457 3.660 1.00 0.00 H new ATOM 0 HA ILE A 34 13.834 1.519 4.137 1.00 0.00 H new ATOM 0 HB ILE A 34 13.634 -0.873 4.590 1.00 0.00 H new ATOM 0 HG12 ILE A 34 11.150 -1.762 4.073 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.285 -0.620 2.751 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.709 -0.848 6.127 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.640 0.667 6.214 1.00 0.00 H new ATOM 0 HG23 ILE A 34 11.096 0.620 5.330 1.00 0.00 H new ATOM 0 HD11 ILE A 34 11.980 -2.858 2.049 1.00 0.00 H new ATOM 0 HD12 ILE A 34 13.354 -1.730 1.985 1.00 0.00 H new ATOM 0 HD13 ILE A 34 13.217 -2.890 3.328 1.00 0.00 H new ATOM 496 N HIS A 35 13.039 0.292 1.195 1.00 0.00 N ATOM 497 CA HIS A 35 13.575 -0.112 -0.100 1.00 0.00 C ATOM 498 C HIS A 35 14.327 1.040 -0.760 1.00 0.00 C ATOM 499 O HIS A 35 15.391 0.845 -1.350 1.00 0.00 O ATOM 500 CB HIS A 35 12.448 -0.590 -1.015 1.00 0.00 C ATOM 501 CG HIS A 35 11.958 -1.969 -0.692 1.00 0.00 C ATOM 502 ND1 HIS A 35 12.803 -3.012 -0.377 1.00 0.00 N ATOM 503 CD2 HIS A 35 10.703 -2.472 -0.635 1.00 0.00 C ATOM 504 CE1 HIS A 35 12.088 -4.098 -0.142 1.00 0.00 C ATOM 505 NE2 HIS A 35 10.811 -3.797 -0.291 1.00 0.00 N ATOM 0 H HIS A 35 12.023 0.383 1.222 1.00 0.00 H new ATOM 0 HA HIS A 35 14.273 -0.933 0.064 1.00 0.00 H new ATOM 0 HB2 HIS A 35 11.614 0.108 -0.946 1.00 0.00 H new ATOM 0 HB3 HIS A 35 12.796 -0.570 -2.048 1.00 0.00 H new ATOM 0 HD1 HIS A 35 13.820 -2.954 -0.332 1.00 0.00 H new ATOM 0 HD2 HIS A 35 9.787 -1.932 -0.825 1.00 0.00 H new ATOM 0 HE1 HIS A 35 12.481 -5.067 0.126 1.00 0.00 H new ATOM 513 N THR A 36 13.768 2.242 -0.657 1.00 0.00 N ATOM 514 CA THR A 36 14.385 3.425 -1.244 1.00 0.00 C ATOM 515 C THR A 36 15.564 3.904 -0.407 1.00 0.00 C ATOM 516 O THR A 36 15.399 4.696 0.520 1.00 0.00 O ATOM 517 CB THR A 36 13.370 4.575 -1.387 1.00 0.00 C ATOM 518 OG1 THR A 36 12.855 4.936 -0.101 1.00 0.00 O ATOM 519 CG2 THR A 36 12.224 4.175 -2.304 1.00 0.00 C ATOM 0 H THR A 36 12.889 2.422 -0.172 1.00 0.00 H new ATOM 0 HA THR A 36 14.740 3.138 -2.234 1.00 0.00 H new ATOM 0 HB THR A 36 13.883 5.431 -1.826 1.00 0.00 H new ATOM 0 HG1 THR A 36 13.537 4.770 0.583 1.00 0.00 H new ATOM 0 HG21 THR A 36 11.520 5.003 -2.389 1.00 0.00 H new ATOM 0 HG22 THR A 36 12.616 3.929 -3.291 1.00 0.00 H new ATOM 0 HG23 THR A 36 11.713 3.306 -1.890 1.00 0.00 H new ATOM 527 N GLY A 37 16.757 3.418 -0.739 1.00 0.00 N ATOM 528 CA GLY A 37 17.947 3.808 -0.007 1.00 0.00 C ATOM 529 C GLY A 37 19.214 3.621 -0.818 1.00 0.00 C ATOM 530 O GLY A 37 19.644 4.531 -1.526 1.00 0.00 O ATOM 0 H GLY A 37 16.920 2.761 -1.502 1.00 0.00 H new ATOM 0 HA2 GLY A 37 17.861 4.853 0.290 1.00 0.00 H new ATOM 0 HA3 GLY A 37 18.015 3.221 0.909 1.00 0.00 H new ATOM 534 N GLU A 38 19.813 2.439 -0.713 1.00 0.00 N ATOM 535 CA GLU A 38 21.040 2.138 -1.441 1.00 0.00 C ATOM 536 C GLU A 38 20.735 1.759 -2.888 1.00 0.00 C ATOM 537 O GLU A 38 19.615 1.367 -3.216 1.00 0.00 O ATOM 538 CB GLU A 38 21.801 1.001 -0.755 1.00 0.00 C ATOM 539 CG GLU A 38 20.981 -0.267 -0.590 1.00 0.00 C ATOM 540 CD GLU A 38 21.834 -1.471 -0.236 1.00 0.00 C ATOM 541 OE1 GLU A 38 22.774 -1.316 0.571 1.00 0.00 O ATOM 542 OE2 GLU A 38 21.560 -2.567 -0.767 1.00 0.00 O ATOM 0 H GLU A 38 19.469 1.675 -0.131 1.00 0.00 H new ATOM 0 HA GLU A 38 21.661 3.034 -1.441 1.00 0.00 H new ATOM 0 HB2 GLU A 38 22.696 0.772 -1.334 1.00 0.00 H new ATOM 0 HB3 GLU A 38 22.134 1.338 0.226 1.00 0.00 H new ATOM 0 HG2 GLU A 38 20.234 -0.114 0.189 1.00 0.00 H new ATOM 0 HG3 GLU A 38 20.440 -0.469 -1.515 1.00 0.00 H new ATOM 549 N LYS A 39 21.739 1.880 -3.749 1.00 0.00 N ATOM 550 CA LYS A 39 21.581 1.551 -5.160 1.00 0.00 C ATOM 551 C LYS A 39 22.759 0.721 -5.661 1.00 0.00 C ATOM 552 O LYS A 39 23.450 1.089 -6.611 1.00 0.00 O ATOM 553 CB LYS A 39 21.454 2.829 -5.992 1.00 0.00 C ATOM 554 CG LYS A 39 22.648 3.760 -5.863 1.00 0.00 C ATOM 555 CD LYS A 39 22.714 4.745 -7.018 1.00 0.00 C ATOM 556 CE LYS A 39 24.103 5.348 -7.158 1.00 0.00 C ATOM 557 NZ LYS A 39 24.299 6.506 -6.242 1.00 0.00 N ATOM 0 H LYS A 39 22.672 2.204 -3.494 1.00 0.00 H new ATOM 0 HA LYS A 39 20.671 0.961 -5.270 1.00 0.00 H new ATOM 0 HB2 LYS A 39 21.326 2.559 -7.040 1.00 0.00 H new ATOM 0 HB3 LYS A 39 20.553 3.362 -5.688 1.00 0.00 H new ATOM 0 HG2 LYS A 39 22.585 4.306 -4.921 1.00 0.00 H new ATOM 0 HG3 LYS A 39 23.566 3.173 -5.831 1.00 0.00 H new ATOM 0 HD2 LYS A 39 22.441 4.240 -7.944 1.00 0.00 H new ATOM 0 HD3 LYS A 39 21.985 5.540 -6.861 1.00 0.00 H new ATOM 0 HE2 LYS A 39 24.853 4.586 -6.946 1.00 0.00 H new ATOM 0 HE3 LYS A 39 24.257 5.669 -8.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 25.258 6.889 -6.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 23.600 7.244 -6.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 24.177 6.194 -5.257 1.00 0.00 H new ATOM 571 N PRO A 40 22.994 -0.427 -5.009 1.00 0.00 N ATOM 572 CA PRO A 40 24.088 -1.334 -5.372 1.00 0.00 C ATOM 573 C PRO A 40 23.845 -2.029 -6.707 1.00 0.00 C ATOM 574 O PRO A 40 22.873 -1.736 -7.403 1.00 0.00 O ATOM 575 CB PRO A 40 24.094 -2.356 -4.232 1.00 0.00 C ATOM 576 CG PRO A 40 22.702 -2.341 -3.701 1.00 0.00 C ATOM 577 CD PRO A 40 22.211 -0.929 -3.867 1.00 0.00 C ATOM 0 HA PRO A 40 25.033 -0.805 -5.494 1.00 0.00 H new ATOM 0 HB2 PRO A 40 24.370 -3.348 -4.591 1.00 0.00 H new ATOM 0 HB3 PRO A 40 24.815 -2.084 -3.461 1.00 0.00 H new ATOM 0 HG2 PRO A 40 22.069 -3.041 -4.246 1.00 0.00 H new ATOM 0 HG3 PRO A 40 22.681 -2.641 -2.653 1.00 0.00 H new ATOM 0 HD2 PRO A 40 21.140 -0.897 -4.069 1.00 0.00 H new ATOM 0 HD3 PRO A 40 22.384 -0.335 -2.969 1.00 0.00 H new ATOM 585 N SER A 41 24.736 -2.950 -7.060 1.00 0.00 N ATOM 586 CA SER A 41 24.620 -3.684 -8.315 1.00 0.00 C ATOM 587 C SER A 41 23.217 -4.259 -8.480 1.00 0.00 C ATOM 588 O SER A 41 22.481 -4.422 -7.508 1.00 0.00 O ATOM 589 CB SER A 41 25.654 -4.810 -8.369 1.00 0.00 C ATOM 590 OG SER A 41 25.572 -5.634 -7.218 1.00 0.00 O ATOM 0 H SER A 41 25.546 -3.206 -6.495 1.00 0.00 H new ATOM 0 HA SER A 41 24.808 -2.988 -9.133 1.00 0.00 H new ATOM 0 HB2 SER A 41 25.494 -5.412 -9.263 1.00 0.00 H new ATOM 0 HB3 SER A 41 26.655 -4.385 -8.446 1.00 0.00 H new ATOM 0 HG SER A 41 26.242 -6.347 -7.278 1.00 0.00 H new ATOM 596 N GLY A 42 22.852 -4.566 -9.722 1.00 0.00 N ATOM 597 CA GLY A 42 21.538 -5.119 -9.994 1.00 0.00 C ATOM 598 C GLY A 42 20.760 -4.296 -11.001 1.00 0.00 C ATOM 599 O GLY A 42 21.298 -3.401 -11.653 1.00 0.00 O ATOM 0 H GLY A 42 23.443 -4.441 -10.544 1.00 0.00 H new ATOM 0 HA2 GLY A 42 21.646 -6.137 -10.367 1.00 0.00 H new ATOM 0 HA3 GLY A 42 20.973 -5.179 -9.064 1.00 0.00 H new ATOM 603 N PRO A 43 19.460 -4.597 -11.139 1.00 0.00 N ATOM 604 CA PRO A 43 18.578 -3.891 -12.072 1.00 0.00 C ATOM 605 C PRO A 43 18.300 -2.457 -11.634 1.00 0.00 C ATOM 606 O PRO A 43 17.540 -1.736 -12.282 1.00 0.00 O ATOM 607 CB PRO A 43 17.291 -4.719 -12.041 1.00 0.00 C ATOM 608 CG PRO A 43 17.305 -5.389 -10.711 1.00 0.00 C ATOM 609 CD PRO A 43 18.751 -5.651 -10.393 1.00 0.00 C ATOM 0 HA PRO A 43 19.021 -3.804 -13.064 1.00 0.00 H new ATOM 0 HB2 PRO A 43 16.411 -4.087 -12.157 1.00 0.00 H new ATOM 0 HB3 PRO A 43 17.269 -5.448 -12.851 1.00 0.00 H new ATOM 0 HG2 PRO A 43 16.847 -4.756 -9.951 1.00 0.00 H new ATOM 0 HG3 PRO A 43 16.737 -6.319 -10.737 1.00 0.00 H new ATOM 0 HD2 PRO A 43 18.945 -5.586 -9.322 1.00 0.00 H new ATOM 0 HD3 PRO A 43 19.059 -6.646 -10.713 1.00 0.00 H new ATOM 617 N SER A 44 18.919 -2.049 -10.531 1.00 0.00 N ATOM 618 CA SER A 44 18.735 -0.702 -10.004 1.00 0.00 C ATOM 619 C SER A 44 18.565 0.306 -11.137 1.00 0.00 C ATOM 620 O SER A 44 19.451 0.468 -11.976 1.00 0.00 O ATOM 621 CB SER A 44 19.926 -0.306 -9.129 1.00 0.00 C ATOM 622 OG SER A 44 20.071 -1.195 -8.035 1.00 0.00 O ATOM 0 H SER A 44 19.553 -2.632 -9.985 1.00 0.00 H new ATOM 0 HA SER A 44 17.830 -0.697 -9.397 1.00 0.00 H new ATOM 0 HB2 SER A 44 20.837 -0.308 -9.727 1.00 0.00 H new ATOM 0 HB3 SER A 44 19.789 0.711 -8.760 1.00 0.00 H new ATOM 0 HG SER A 44 21.023 -1.360 -7.872 1.00 0.00 H new ATOM 628 N SER A 45 17.420 0.980 -11.154 1.00 0.00 N ATOM 629 CA SER A 45 17.130 1.969 -12.186 1.00 0.00 C ATOM 630 C SER A 45 17.615 3.353 -11.763 1.00 0.00 C ATOM 631 O SER A 45 16.854 4.149 -11.216 1.00 0.00 O ATOM 632 CB SER A 45 15.629 2.010 -12.477 1.00 0.00 C ATOM 633 OG SER A 45 15.274 1.050 -13.457 1.00 0.00 O ATOM 0 H SER A 45 16.678 0.860 -10.465 1.00 0.00 H new ATOM 0 HA SER A 45 17.660 1.677 -13.093 1.00 0.00 H new ATOM 0 HB2 SER A 45 15.072 1.821 -11.559 1.00 0.00 H new ATOM 0 HB3 SER A 45 15.349 3.006 -12.820 1.00 0.00 H new ATOM 0 HG SER A 45 14.309 1.095 -13.624 1.00 0.00 H new ATOM 639 N GLY A 46 18.890 3.631 -12.021 1.00 0.00 N ATOM 640 CA GLY A 46 19.456 4.918 -11.661 1.00 0.00 C ATOM 641 C GLY A 46 20.767 5.193 -12.370 1.00 0.00 C ATOM 642 O GLY A 46 21.821 5.066 -11.750 1.00 0.00 O ATOM 0 H GLY A 46 19.540 2.988 -12.473 1.00 0.00 H new ATOM 0 HA2 GLY A 46 18.743 5.706 -11.904 1.00 0.00 H new ATOM 0 HA3 GLY A 46 19.615 4.953 -10.583 1.00 0.00 H new TER 646 GLY A 46 HETATM 647 ZN ZN A 201 8.821 -4.350 -0.141 1.00 0.00 ZN