USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 314 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 Set 1.1: A 44 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 45 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 24 HIS : no HD1:sc= 0.0114 K(o=0.011,f=-1.7) USER MOD Set 2.2: A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 55:sc= 1.18 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 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -2.61! K(o=-2.6!,f=-1.1) USER MOD Single : A 16 SER OG : rot -50:sc= 0.334 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -2.51! C(o=-2.5!,f=-3.9!) USER MOD Single : A 32 GLN : amide:sc= -0.703 K(o=-0.7,f=-0.1) USER MOD Single : A 33 LYS NZ :NH3+ 159:sc= -0.0605 (180deg=-0.406) USER MOD Single : A 36 THR OG1 : rot -130:sc= -0.523 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.278 -20.175 -12.576 1.00 0.00 N ATOM 2 CA GLY A 1 4.848 -21.433 -11.994 1.00 0.00 C ATOM 3 C GLY A 1 3.685 -21.262 -11.037 1.00 0.00 C ATOM 4 O GLY A 1 2.525 -21.386 -11.431 1.00 0.00 O ATOM 0 H1 GLY A 1 6.075 -20.346 -13.222 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.489 -19.749 -13.104 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.578 -19.527 -11.820 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.561 -22.119 -12.791 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.685 -21.890 -11.466 1.00 0.00 H new ATOM 8 N SER A 2 3.995 -20.976 -9.777 1.00 0.00 N ATOM 9 CA SER A 2 2.966 -20.793 -8.759 1.00 0.00 C ATOM 10 C SER A 2 2.232 -19.471 -8.961 1.00 0.00 C ATOM 11 O SER A 2 2.531 -18.475 -8.303 1.00 0.00 O ATOM 12 CB SER A 2 3.587 -20.836 -7.362 1.00 0.00 C ATOM 13 OG SER A 2 3.778 -22.172 -6.929 1.00 0.00 O ATOM 0 H SER A 2 4.950 -20.866 -9.436 1.00 0.00 H new ATOM 0 HA SER A 2 2.247 -21.607 -8.854 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.543 -20.313 -7.370 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.942 -20.311 -6.658 1.00 0.00 H new ATOM 0 HG SER A 2 4.178 -22.172 -6.034 1.00 0.00 H new ATOM 19 N SER A 3 1.268 -19.470 -9.877 1.00 0.00 N ATOM 20 CA SER A 3 0.493 -18.271 -10.170 1.00 0.00 C ATOM 21 C SER A 3 -0.741 -18.190 -9.276 1.00 0.00 C ATOM 22 O SER A 3 -1.822 -18.643 -9.648 1.00 0.00 O ATOM 23 CB SER A 3 0.072 -18.256 -11.641 1.00 0.00 C ATOM 24 OG SER A 3 -0.841 -19.303 -11.921 1.00 0.00 O ATOM 0 H SER A 3 1.006 -20.287 -10.429 1.00 0.00 H new ATOM 0 HA SER A 3 1.123 -17.404 -9.971 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.385 -17.296 -11.882 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.952 -18.358 -12.276 1.00 0.00 H new ATOM 0 HG SER A 3 -1.602 -19.247 -11.306 1.00 0.00 H new ATOM 30 N GLY A 4 -0.569 -17.608 -8.093 1.00 0.00 N ATOM 31 CA GLY A 4 -1.675 -17.477 -7.163 1.00 0.00 C ATOM 32 C GLY A 4 -2.345 -16.120 -7.245 1.00 0.00 C ATOM 33 O GLY A 4 -2.676 -15.520 -6.222 1.00 0.00 O ATOM 0 H GLY A 4 0.317 -17.225 -7.762 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.411 -18.255 -7.367 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.313 -17.639 -6.148 1.00 0.00 H new ATOM 37 N SER A 5 -2.544 -15.633 -8.466 1.00 0.00 N ATOM 38 CA SER A 5 -3.173 -14.335 -8.678 1.00 0.00 C ATOM 39 C SER A 5 -4.667 -14.399 -8.374 1.00 0.00 C ATOM 40 O SER A 5 -5.491 -14.524 -9.280 1.00 0.00 O ATOM 41 CB SER A 5 -2.954 -13.867 -10.118 1.00 0.00 C ATOM 42 OG SER A 5 -3.153 -12.469 -10.236 1.00 0.00 O ATOM 0 H SER A 5 -2.279 -16.118 -9.323 1.00 0.00 H new ATOM 0 HA SER A 5 -2.711 -13.620 -7.997 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.943 -14.122 -10.437 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.640 -14.392 -10.783 1.00 0.00 H new ATOM 0 HG SER A 5 -3.006 -12.195 -11.165 1.00 0.00 H new ATOM 48 N SER A 6 -5.008 -14.313 -7.092 1.00 0.00 N ATOM 49 CA SER A 6 -6.402 -14.365 -6.667 1.00 0.00 C ATOM 50 C SER A 6 -6.590 -13.650 -5.333 1.00 0.00 C ATOM 51 O SER A 6 -5.645 -13.496 -4.560 1.00 0.00 O ATOM 52 CB SER A 6 -6.867 -15.818 -6.550 1.00 0.00 C ATOM 53 OG SER A 6 -8.262 -15.889 -6.309 1.00 0.00 O ATOM 0 H SER A 6 -4.338 -14.207 -6.330 1.00 0.00 H new ATOM 0 HA SER A 6 -7.005 -13.857 -7.420 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.625 -16.355 -7.467 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.329 -16.311 -5.740 1.00 0.00 H new ATOM 0 HG SER A 6 -8.535 -16.828 -6.240 1.00 0.00 H new ATOM 59 N GLY A 7 -7.818 -13.214 -5.070 1.00 0.00 N ATOM 60 CA GLY A 7 -8.109 -12.520 -3.829 1.00 0.00 C ATOM 61 C GLY A 7 -8.331 -13.472 -2.670 1.00 0.00 C ATOM 62 O GLY A 7 -9.271 -13.306 -1.891 1.00 0.00 O ATOM 0 H GLY A 7 -8.617 -13.329 -5.694 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.285 -11.848 -3.590 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.996 -11.901 -3.962 1.00 0.00 H new ATOM 66 N THR A 8 -7.465 -14.474 -2.555 1.00 0.00 N ATOM 67 CA THR A 8 -7.572 -15.457 -1.486 1.00 0.00 C ATOM 68 C THR A 8 -7.378 -14.808 -0.120 1.00 0.00 C ATOM 69 O THR A 8 -7.913 -15.277 0.883 1.00 0.00 O ATOM 70 CB THR A 8 -6.538 -16.587 -1.656 1.00 0.00 C ATOM 71 OG1 THR A 8 -6.623 -17.133 -2.976 1.00 0.00 O ATOM 72 CG2 THR A 8 -6.766 -17.687 -0.630 1.00 0.00 C ATOM 0 H THR A 8 -6.681 -14.625 -3.190 1.00 0.00 H new ATOM 0 HA THR A 8 -8.575 -15.880 -1.545 1.00 0.00 H new ATOM 0 HB THR A 8 -5.544 -16.168 -1.500 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.962 -17.849 -3.077 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.025 -18.474 -0.769 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.672 -17.273 0.374 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.765 -18.103 -0.759 1.00 0.00 H new ATOM 80 N GLY A 9 -6.608 -13.724 -0.089 1.00 0.00 N ATOM 81 CA GLY A 9 -6.358 -13.027 1.159 1.00 0.00 C ATOM 82 C GLY A 9 -7.568 -12.254 1.644 1.00 0.00 C ATOM 83 O GLY A 9 -7.761 -12.083 2.847 1.00 0.00 O ATOM 0 H GLY A 9 -6.153 -13.316 -0.906 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.062 -13.748 1.921 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.521 -12.341 1.027 1.00 0.00 H new ATOM 87 N GLU A 10 -8.383 -11.784 0.705 1.00 0.00 N ATOM 88 CA GLU A 10 -9.579 -11.022 1.045 1.00 0.00 C ATOM 89 C GLU A 10 -9.217 -9.760 1.824 1.00 0.00 C ATOM 90 O GLU A 10 -9.844 -9.441 2.833 1.00 0.00 O ATOM 91 CB GLU A 10 -10.543 -11.882 1.864 1.00 0.00 C ATOM 92 CG GLU A 10 -11.183 -13.006 1.068 1.00 0.00 C ATOM 93 CD GLU A 10 -11.989 -13.952 1.937 1.00 0.00 C ATOM 94 OE1 GLU A 10 -12.674 -13.468 2.863 1.00 0.00 O ATOM 95 OE2 GLU A 10 -11.934 -15.175 1.693 1.00 0.00 O ATOM 0 H GLU A 10 -8.237 -11.917 -0.296 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.067 -10.727 0.116 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -10.006 -12.308 2.711 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.328 -11.245 2.272 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.832 -12.580 0.303 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.405 -13.568 0.550 1.00 0.00 H new ATOM 102 N ASN A 11 -8.202 -9.048 1.347 1.00 0.00 N ATOM 103 CA ASN A 11 -7.755 -7.822 1.998 1.00 0.00 C ATOM 104 C ASN A 11 -8.176 -6.595 1.196 1.00 0.00 C ATOM 105 O ASN A 11 -8.191 -6.602 -0.036 1.00 0.00 O ATOM 106 CB ASN A 11 -6.235 -7.836 2.171 1.00 0.00 C ATOM 107 CG ASN A 11 -5.503 -7.654 0.855 1.00 0.00 C ATOM 108 OD1 ASN A 11 -5.084 -8.625 0.225 1.00 0.00 O ATOM 109 ND2 ASN A 11 -5.344 -6.404 0.435 1.00 0.00 N ATOM 0 H ASN A 11 -7.673 -9.299 0.512 1.00 0.00 H new ATOM 0 HA ASN A 11 -8.225 -7.770 2.980 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.943 -7.043 2.859 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.932 -8.780 2.625 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.858 -6.219 -0.442 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -5.708 -5.629 0.990 1.00 0.00 H new ATOM 116 N PRO A 12 -8.527 -5.513 1.908 1.00 0.00 N ATOM 117 CA PRO A 12 -8.953 -4.258 1.282 1.00 0.00 C ATOM 118 C PRO A 12 -7.806 -3.543 0.577 1.00 0.00 C ATOM 119 O PRO A 12 -7.924 -3.156 -0.586 1.00 0.00 O ATOM 120 CB PRO A 12 -9.456 -3.426 2.465 1.00 0.00 C ATOM 121 CG PRO A 12 -8.726 -3.966 3.646 1.00 0.00 C ATOM 122 CD PRO A 12 -8.533 -5.433 3.378 1.00 0.00 C ATOM 0 HA PRO A 12 -9.703 -4.422 0.508 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.247 -2.366 2.321 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.535 -3.524 2.588 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.767 -3.464 3.776 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.295 -3.808 4.562 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.599 -5.800 3.804 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.337 -6.030 3.810 1.00 0.00 H new ATOM 130 N PHE A 13 -6.697 -3.369 1.288 1.00 0.00 N ATOM 131 CA PHE A 13 -5.528 -2.700 0.730 1.00 0.00 C ATOM 132 C PHE A 13 -4.274 -3.033 1.534 1.00 0.00 C ATOM 133 O PHE A 13 -4.336 -3.224 2.749 1.00 0.00 O ATOM 134 CB PHE A 13 -5.744 -1.185 0.706 1.00 0.00 C ATOM 135 CG PHE A 13 -7.142 -0.785 0.328 1.00 0.00 C ATOM 136 CD1 PHE A 13 -7.509 -0.676 -1.004 1.00 0.00 C ATOM 137 CD2 PHE A 13 -8.089 -0.520 1.303 1.00 0.00 C ATOM 138 CE1 PHE A 13 -8.794 -0.307 -1.355 1.00 0.00 C ATOM 139 CE2 PHE A 13 -9.375 -0.151 0.959 1.00 0.00 C ATOM 140 CZ PHE A 13 -9.729 -0.046 -0.372 1.00 0.00 C ATOM 0 H PHE A 13 -6.583 -3.682 2.252 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.389 -3.057 -0.290 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.511 -0.777 1.690 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.043 -0.737 0.001 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.783 -0.882 -1.776 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.819 -0.603 2.345 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.067 -0.223 -2.397 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.103 0.055 1.730 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.735 0.240 -0.644 1.00 0.00 H new ATOM 150 N ILE A 14 -3.139 -3.102 0.847 1.00 0.00 N ATOM 151 CA ILE A 14 -1.871 -3.411 1.496 1.00 0.00 C ATOM 152 C ILE A 14 -0.764 -2.481 1.012 1.00 0.00 C ATOM 153 O ILE A 14 -0.582 -2.287 -0.190 1.00 0.00 O ATOM 154 CB ILE A 14 -1.449 -4.870 1.240 1.00 0.00 C ATOM 155 CG1 ILE A 14 -2.490 -5.833 1.814 1.00 0.00 C ATOM 156 CG2 ILE A 14 -0.079 -5.139 1.845 1.00 0.00 C ATOM 157 CD1 ILE A 14 -2.243 -7.279 1.445 1.00 0.00 C ATOM 0 H ILE A 14 -3.071 -2.948 -0.159 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.021 -3.267 2.566 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.387 -5.032 0.164 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.499 -5.740 2.900 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.478 -5.540 1.460 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.205 -6.174 1.656 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.656 -4.472 1.393 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.115 -4.963 2.920 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.019 -7.905 1.886 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.263 -7.386 0.360 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.269 -7.590 1.822 1.00 0.00 H new ATOM 169 N CYS A 15 -0.025 -1.908 1.957 1.00 0.00 N ATOM 170 CA CYS A 15 1.066 -0.999 1.628 1.00 0.00 C ATOM 171 C CYS A 15 2.102 -1.689 0.745 1.00 0.00 C ATOM 172 O CYS A 15 2.585 -2.773 1.070 1.00 0.00 O ATOM 173 CB CYS A 15 1.731 -0.484 2.906 1.00 0.00 C ATOM 174 SG CYS A 15 2.909 0.879 2.635 1.00 0.00 S ATOM 0 H CYS A 15 -0.162 -2.057 2.957 1.00 0.00 H new ATOM 0 HA CYS A 15 0.649 -0.156 1.077 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.957 -0.149 3.596 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.253 -1.310 3.389 1.00 0.00 H new ATOM 179 N SER A 16 2.438 -1.051 -0.371 1.00 0.00 N ATOM 180 CA SER A 16 3.414 -1.605 -1.303 1.00 0.00 C ATOM 181 C SER A 16 4.835 -1.245 -0.879 1.00 0.00 C ATOM 182 O SER A 16 5.733 -1.133 -1.713 1.00 0.00 O ATOM 183 CB SER A 16 3.147 -1.091 -2.719 1.00 0.00 C ATOM 184 OG SER A 16 3.869 -1.843 -3.679 1.00 0.00 O ATOM 0 H SER A 16 2.050 -0.151 -0.652 1.00 0.00 H new ATOM 0 HA SER A 16 3.314 -2.690 -1.293 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.080 -1.148 -2.935 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.430 -0.041 -2.787 1.00 0.00 H new ATOM 0 HG SER A 16 4.807 -1.910 -3.404 1.00 0.00 H new ATOM 190 N GLU A 17 5.029 -1.067 0.424 1.00 0.00 N ATOM 191 CA GLU A 17 6.340 -0.719 0.959 1.00 0.00 C ATOM 192 C GLU A 17 6.724 -1.650 2.106 1.00 0.00 C ATOM 193 O GLU A 17 7.816 -2.218 2.121 1.00 0.00 O ATOM 194 CB GLU A 17 6.350 0.733 1.441 1.00 0.00 C ATOM 195 CG GLU A 17 6.363 1.749 0.312 1.00 0.00 C ATOM 196 CD GLU A 17 7.668 1.748 -0.460 1.00 0.00 C ATOM 197 OE1 GLU A 17 7.865 0.835 -1.290 1.00 0.00 O ATOM 198 OE2 GLU A 17 8.492 2.658 -0.235 1.00 0.00 O ATOM 0 H GLU A 17 4.296 -1.158 1.128 1.00 0.00 H new ATOM 0 HA GLU A 17 7.072 -0.834 0.160 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.473 0.906 2.064 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.225 0.892 2.071 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.541 1.537 -0.372 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.189 2.744 0.722 1.00 0.00 H new ATOM 205 N CYS A 18 5.818 -1.800 3.067 1.00 0.00 N ATOM 206 CA CYS A 18 6.059 -2.660 4.219 1.00 0.00 C ATOM 207 C CYS A 18 5.123 -3.865 4.204 1.00 0.00 C ATOM 208 O CYS A 18 5.561 -5.006 4.340 1.00 0.00 O ATOM 209 CB CYS A 18 5.874 -1.872 5.517 1.00 0.00 C ATOM 210 SG CYS A 18 4.287 -0.984 5.628 1.00 0.00 S ATOM 0 H CYS A 18 4.909 -1.336 3.070 1.00 0.00 H new ATOM 0 HA CYS A 18 7.086 -3.020 4.164 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.954 -2.558 6.360 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.688 -1.153 5.612 1.00 0.00 H new ATOM 215 N GLY A 19 3.830 -3.601 4.038 1.00 0.00 N ATOM 216 CA GLY A 19 2.852 -4.673 4.008 1.00 0.00 C ATOM 217 C GLY A 19 1.821 -4.547 5.112 1.00 0.00 C ATOM 218 O GLY A 19 1.483 -5.530 5.772 1.00 0.00 O ATOM 0 H GLY A 19 3.443 -2.664 3.924 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.347 -4.673 3.042 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.364 -5.631 4.101 1.00 0.00 H new ATOM 222 N LYS A 20 1.318 -3.334 5.314 1.00 0.00 N ATOM 223 CA LYS A 20 0.319 -3.081 6.345 1.00 0.00 C ATOM 224 C LYS A 20 -1.065 -2.901 5.729 1.00 0.00 C ATOM 225 O LYS A 20 -1.210 -2.286 4.673 1.00 0.00 O ATOM 226 CB LYS A 20 0.694 -1.838 7.154 1.00 0.00 C ATOM 227 CG LYS A 20 0.072 -1.802 8.539 1.00 0.00 C ATOM 228 CD LYS A 20 0.252 -0.445 9.198 1.00 0.00 C ATOM 229 CE LYS A 20 -0.581 -0.324 10.464 1.00 0.00 C ATOM 230 NZ LYS A 20 -0.072 -1.208 11.550 1.00 0.00 N ATOM 0 H LYS A 20 1.586 -2.510 4.776 1.00 0.00 H new ATOM 0 HA LYS A 20 0.292 -3.945 7.009 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.779 -1.792 7.251 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.385 -0.950 6.603 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.991 -2.034 8.467 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.525 -2.573 9.162 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.304 -0.293 9.438 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.032 0.341 8.498 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.575 0.711 10.805 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.617 -0.580 10.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.667 -1.096 12.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.102 -2.198 11.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.908 -0.947 11.779 1.00 0.00 H new ATOM 244 N VAL A 21 -2.080 -3.441 6.397 1.00 0.00 N ATOM 245 CA VAL A 21 -3.452 -3.338 5.916 1.00 0.00 C ATOM 246 C VAL A 21 -4.152 -2.119 6.508 1.00 0.00 C ATOM 247 O VAL A 21 -3.986 -1.807 7.688 1.00 0.00 O ATOM 248 CB VAL A 21 -4.264 -4.600 6.262 1.00 0.00 C ATOM 249 CG1 VAL A 21 -5.701 -4.458 5.784 1.00 0.00 C ATOM 250 CG2 VAL A 21 -3.612 -5.835 5.657 1.00 0.00 C ATOM 0 H VAL A 21 -1.977 -3.954 7.273 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.400 -3.233 4.832 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.277 -4.717 7.346 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.259 -5.359 6.037 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.162 -3.597 6.268 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.713 -4.316 4.703 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.199 -6.718 5.911 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.567 -5.729 4.573 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.602 -5.944 6.053 1.00 0.00 H new ATOM 260 N PHE A 22 -4.935 -1.434 5.682 1.00 0.00 N ATOM 261 CA PHE A 22 -5.660 -0.248 6.123 1.00 0.00 C ATOM 262 C PHE A 22 -7.132 -0.334 5.732 1.00 0.00 C ATOM 263 O PHE A 22 -7.477 -0.872 4.679 1.00 0.00 O ATOM 264 CB PHE A 22 -5.034 1.012 5.522 1.00 0.00 C ATOM 265 CG PHE A 22 -3.576 1.170 5.847 1.00 0.00 C ATOM 266 CD1 PHE A 22 -2.624 0.375 5.229 1.00 0.00 C ATOM 267 CD2 PHE A 22 -3.157 2.115 6.770 1.00 0.00 C ATOM 268 CE1 PHE A 22 -1.282 0.518 5.527 1.00 0.00 C ATOM 269 CE2 PHE A 22 -1.816 2.263 7.071 1.00 0.00 C ATOM 270 CZ PHE A 22 -0.878 1.464 6.448 1.00 0.00 C ATOM 0 H PHE A 22 -5.084 -1.680 4.703 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.593 -0.195 7.210 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.156 0.988 4.439 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.576 1.886 5.884 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.934 -0.365 4.506 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.887 2.743 7.260 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.550 -0.109 5.040 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.502 3.003 7.793 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.170 1.579 6.681 1.00 0.00 H new ATOM 280 N THR A 23 -7.998 0.199 6.589 1.00 0.00 N ATOM 281 CA THR A 23 -9.433 0.182 6.335 1.00 0.00 C ATOM 282 C THR A 23 -9.814 1.196 5.263 1.00 0.00 C ATOM 283 O THR A 23 -10.602 0.898 4.364 1.00 0.00 O ATOM 284 CB THR A 23 -10.234 0.481 7.617 1.00 0.00 C ATOM 285 OG1 THR A 23 -9.751 -0.327 8.696 1.00 0.00 O ATOM 286 CG2 THR A 23 -11.717 0.217 7.402 1.00 0.00 C ATOM 0 H THR A 23 -7.730 0.648 7.465 1.00 0.00 H new ATOM 0 HA THR A 23 -9.680 -0.821 5.986 1.00 0.00 H new ATOM 0 HB THR A 23 -10.101 1.534 7.865 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.264 -0.130 9.507 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.262 0.435 8.320 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.088 0.855 6.600 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.865 -0.829 7.132 1.00 0.00 H new ATOM 294 N HIS A 24 -9.251 2.396 5.363 1.00 0.00 N ATOM 295 CA HIS A 24 -9.531 3.454 4.399 1.00 0.00 C ATOM 296 C HIS A 24 -8.391 3.591 3.395 1.00 0.00 C ATOM 297 O HIS A 24 -7.217 3.560 3.764 1.00 0.00 O ATOM 298 CB HIS A 24 -9.753 4.784 5.121 1.00 0.00 C ATOM 299 CG HIS A 24 -10.692 5.705 4.405 1.00 0.00 C ATOM 300 ND1 HIS A 24 -10.269 6.656 3.500 1.00 0.00 N ATOM 301 CD2 HIS A 24 -12.040 5.816 4.463 1.00 0.00 C ATOM 302 CE1 HIS A 24 -11.316 7.313 3.033 1.00 0.00 C ATOM 303 NE2 HIS A 24 -12.403 6.822 3.602 1.00 0.00 N ATOM 0 H HIS A 24 -8.599 2.660 6.101 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.438 3.187 3.857 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.143 4.585 6.119 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.793 5.284 5.247 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -12.706 5.224 5.073 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.288 8.115 2.310 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -13.357 7.139 3.430 1.00 0.00 H new ATOM 311 N LYS A 25 -8.744 3.742 2.123 1.00 0.00 N ATOM 312 CA LYS A 25 -7.752 3.884 1.064 1.00 0.00 C ATOM 313 C LYS A 25 -6.849 5.086 1.323 1.00 0.00 C ATOM 314 O LYS A 25 -5.629 5.001 1.181 1.00 0.00 O ATOM 315 CB LYS A 25 -8.442 4.034 -0.293 1.00 0.00 C ATOM 316 CG LYS A 25 -7.490 3.939 -1.473 1.00 0.00 C ATOM 317 CD LYS A 25 -7.228 2.493 -1.863 1.00 0.00 C ATOM 318 CE LYS A 25 -6.759 2.381 -3.305 1.00 0.00 C ATOM 319 NZ LYS A 25 -5.297 2.632 -3.435 1.00 0.00 N ATOM 0 H LYS A 25 -9.711 3.769 1.800 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.137 2.984 1.054 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.206 3.262 -0.390 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.954 4.996 -0.327 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.909 4.476 -2.324 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.548 4.426 -1.222 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.475 2.067 -1.200 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.138 1.908 -1.729 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.992 1.387 -3.686 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.306 3.095 -3.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.017 2.546 -4.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.078 3.590 -3.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.773 1.935 -2.868 1.00 0.00 H new ATOM 333 N THR A 26 -7.456 6.206 1.705 1.00 0.00 N ATOM 334 CA THR A 26 -6.707 7.424 1.983 1.00 0.00 C ATOM 335 C THR A 26 -5.715 7.212 3.121 1.00 0.00 C ATOM 336 O THR A 26 -4.587 7.700 3.073 1.00 0.00 O ATOM 337 CB THR A 26 -7.646 8.590 2.347 1.00 0.00 C ATOM 338 OG1 THR A 26 -8.640 8.754 1.329 1.00 0.00 O ATOM 339 CG2 THR A 26 -6.863 9.884 2.511 1.00 0.00 C ATOM 0 H THR A 26 -8.465 6.294 1.829 1.00 0.00 H new ATOM 0 HA THR A 26 -6.163 7.675 1.072 1.00 0.00 H new ATOM 0 HB THR A 26 -8.131 8.355 3.294 1.00 0.00 H new ATOM 0 HG1 THR A 26 -9.234 9.496 1.568 1.00 0.00 H new ATOM 0 HG21 THR A 26 -7.547 10.693 2.768 1.00 0.00 H new ATOM 0 HG22 THR A 26 -6.127 9.765 3.306 1.00 0.00 H new ATOM 0 HG23 THR A 26 -6.354 10.122 1.577 1.00 0.00 H new ATOM 347 N ASN A 27 -6.144 6.480 4.145 1.00 0.00 N ATOM 348 CA ASN A 27 -5.292 6.203 5.296 1.00 0.00 C ATOM 349 C ASN A 27 -4.017 5.483 4.869 1.00 0.00 C ATOM 350 O ASN A 27 -2.923 5.804 5.336 1.00 0.00 O ATOM 351 CB ASN A 27 -6.048 5.359 6.324 1.00 0.00 C ATOM 352 CG ASN A 27 -7.277 6.066 6.862 1.00 0.00 C ATOM 353 OD1 ASN A 27 -7.561 7.207 6.495 1.00 0.00 O ATOM 354 ND2 ASN A 27 -8.014 5.390 7.736 1.00 0.00 N ATOM 0 H ASN A 27 -7.076 6.069 4.201 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.015 7.155 5.749 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.346 4.416 5.867 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.381 5.116 7.151 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.853 5.814 8.132 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.741 4.447 8.012 1.00 0.00 H new ATOM 361 N LEU A 28 -4.165 4.509 3.977 1.00 0.00 N ATOM 362 CA LEU A 28 -3.025 3.743 3.485 1.00 0.00 C ATOM 363 C LEU A 28 -2.045 4.643 2.739 1.00 0.00 C ATOM 364 O LEU A 28 -0.834 4.568 2.949 1.00 0.00 O ATOM 365 CB LEU A 28 -3.501 2.616 2.567 1.00 0.00 C ATOM 366 CG LEU A 28 -2.478 2.095 1.558 1.00 0.00 C ATOM 367 CD1 LEU A 28 -1.334 1.391 2.272 1.00 0.00 C ATOM 368 CD2 LEU A 28 -3.142 1.159 0.559 1.00 0.00 C ATOM 0 H LEU A 28 -5.063 4.231 3.580 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.511 3.311 4.344 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.826 1.781 3.188 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.376 2.966 2.019 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.070 2.946 1.012 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.616 1.027 1.537 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.840 2.091 2.946 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.725 0.550 2.845 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.398 0.798 -0.151 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.579 0.312 1.089 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.925 1.695 0.023 1.00 0.00 H new ATOM 380 N ILE A 29 -2.577 5.494 1.868 1.00 0.00 N ATOM 381 CA ILE A 29 -1.750 6.411 1.094 1.00 0.00 C ATOM 382 C ILE A 29 -0.939 7.324 2.006 1.00 0.00 C ATOM 383 O ILE A 29 0.268 7.487 1.824 1.00 0.00 O ATOM 384 CB ILE A 29 -2.603 7.276 0.147 1.00 0.00 C ATOM 385 CG1 ILE A 29 -3.357 6.391 -0.848 1.00 0.00 C ATOM 386 CG2 ILE A 29 -1.726 8.280 -0.587 1.00 0.00 C ATOM 387 CD1 ILE A 29 -4.639 7.011 -1.357 1.00 0.00 C ATOM 0 H ILE A 29 -3.577 5.567 1.681 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.071 5.799 0.501 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.333 7.826 0.740 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.706 6.175 -1.695 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.588 5.438 -0.372 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.343 8.884 -1.252 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.231 8.928 0.136 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.975 7.748 -1.171 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.120 6.328 -2.058 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.309 7.202 -0.519 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.413 7.950 -1.862 1.00 0.00 H new ATOM 399 N ILE A 30 -1.609 7.915 2.990 1.00 0.00 N ATOM 400 CA ILE A 30 -0.949 8.810 3.933 1.00 0.00 C ATOM 401 C ILE A 30 0.176 8.095 4.674 1.00 0.00 C ATOM 402 O ILE A 30 1.220 8.683 4.956 1.00 0.00 O ATOM 403 CB ILE A 30 -1.945 9.378 4.960 1.00 0.00 C ATOM 404 CG1 ILE A 30 -3.077 10.122 4.248 1.00 0.00 C ATOM 405 CG2 ILE A 30 -1.231 10.300 5.937 1.00 0.00 C ATOM 406 CD1 ILE A 30 -4.276 10.386 5.132 1.00 0.00 C ATOM 0 H ILE A 30 -2.608 7.790 3.155 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.532 9.631 3.350 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.377 8.549 5.522 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.697 11.072 3.872 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.395 9.541 3.382 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -1.949 10.694 6.657 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -0.457 9.742 6.464 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -0.775 11.126 5.391 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -5.039 10.916 4.562 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -4.682 9.439 5.487 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -3.973 10.993 5.985 1.00 0.00 H new ATOM 418 N HIS A 31 -0.044 6.821 4.985 1.00 0.00 N ATOM 419 CA HIS A 31 0.952 6.024 5.691 1.00 0.00 C ATOM 420 C HIS A 31 2.199 5.828 4.834 1.00 0.00 C ATOM 421 O HIS A 31 3.323 5.969 5.316 1.00 0.00 O ATOM 422 CB HIS A 31 0.368 4.665 6.079 1.00 0.00 C ATOM 423 CG HIS A 31 1.399 3.589 6.225 1.00 0.00 C ATOM 424 ND1 HIS A 31 1.788 3.079 7.445 1.00 0.00 N ATOM 425 CD2 HIS A 31 2.121 2.923 5.293 1.00 0.00 C ATOM 426 CE1 HIS A 31 2.707 2.148 7.259 1.00 0.00 C ATOM 427 NE2 HIS A 31 2.927 2.034 5.961 1.00 0.00 N ATOM 0 H HIS A 31 -0.903 6.319 4.759 1.00 0.00 H new ATOM 0 HA HIS A 31 1.235 6.562 6.596 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.174 4.767 7.019 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.357 4.362 5.324 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.423 3.374 8.351 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.072 3.065 4.223 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.195 1.578 8.035 1.00 0.00 H new ATOM 435 N GLN A 32 1.992 5.502 3.562 1.00 0.00 N ATOM 436 CA GLN A 32 3.099 5.286 2.639 1.00 0.00 C ATOM 437 C GLN A 32 4.109 6.426 2.723 1.00 0.00 C ATOM 438 O GLN A 32 5.271 6.270 2.350 1.00 0.00 O ATOM 439 CB GLN A 32 2.579 5.154 1.207 1.00 0.00 C ATOM 440 CG GLN A 32 1.778 3.885 0.965 1.00 0.00 C ATOM 441 CD GLN A 32 1.395 3.705 -0.491 1.00 0.00 C ATOM 442 OE1 GLN A 32 2.240 3.796 -1.382 1.00 0.00 O ATOM 443 NE2 GLN A 32 0.117 3.447 -0.740 1.00 0.00 N ATOM 0 H GLN A 32 1.068 5.382 3.148 1.00 0.00 H new ATOM 0 HA GLN A 32 3.599 4.360 2.923 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.955 6.017 0.975 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.424 5.177 0.519 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.361 3.024 1.292 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.874 3.909 1.574 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.549 3.380 0.030 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.199 3.315 -1.701 1.00 0.00 H new ATOM 452 N LYS A 33 3.657 7.574 3.216 1.00 0.00 N ATOM 453 CA LYS A 33 4.519 8.742 3.350 1.00 0.00 C ATOM 454 C LYS A 33 5.724 8.430 4.233 1.00 0.00 C ATOM 455 O LYS A 33 6.679 9.205 4.291 1.00 0.00 O ATOM 456 CB LYS A 33 3.734 9.917 3.937 1.00 0.00 C ATOM 457 CG LYS A 33 2.428 10.199 3.214 1.00 0.00 C ATOM 458 CD LYS A 33 2.621 11.197 2.084 1.00 0.00 C ATOM 459 CE LYS A 33 2.942 10.498 0.772 1.00 0.00 C ATOM 460 NZ LYS A 33 1.819 9.634 0.314 1.00 0.00 N ATOM 0 H LYS A 33 2.698 7.720 3.530 1.00 0.00 H new ATOM 0 HA LYS A 33 4.878 9.013 2.357 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.522 9.713 4.986 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.357 10.811 3.906 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.024 9.269 2.814 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.695 10.587 3.922 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.717 11.795 1.967 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.428 11.884 2.338 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.162 11.243 0.008 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.840 9.892 0.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.907 9.464 -0.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.851 8.726 0.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.914 10.108 0.509 1.00 0.00 H new ATOM 474 N ILE A 34 5.672 7.292 4.916 1.00 0.00 N ATOM 475 CA ILE A 34 6.760 6.878 5.793 1.00 0.00 C ATOM 476 C ILE A 34 7.883 6.217 5.001 1.00 0.00 C ATOM 477 O ILE A 34 8.939 5.899 5.548 1.00 0.00 O ATOM 478 CB ILE A 34 6.268 5.900 6.877 1.00 0.00 C ATOM 479 CG1 ILE A 34 5.934 4.542 6.257 1.00 0.00 C ATOM 480 CG2 ILE A 34 5.056 6.473 7.596 1.00 0.00 C ATOM 481 CD1 ILE A 34 5.766 3.437 7.276 1.00 0.00 C ATOM 0 H ILE A 34 4.888 6.640 4.879 1.00 0.00 H new ATOM 0 HA ILE A 34 7.139 7.780 6.273 1.00 0.00 H new ATOM 0 HB ILE A 34 7.066 5.758 7.606 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.016 4.633 5.677 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.725 4.265 5.560 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.720 5.771 8.359 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.326 7.418 8.067 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.253 6.641 6.878 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.531 2.503 6.765 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.691 3.319 7.840 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.955 3.692 7.958 1.00 0.00 H new ATOM 493 N HIS A 35 7.649 6.015 3.708 1.00 0.00 N ATOM 494 CA HIS A 35 8.642 5.395 2.838 1.00 0.00 C ATOM 495 C HIS A 35 9.101 6.368 1.757 1.00 0.00 C ATOM 496 O HIS A 35 10.243 6.311 1.299 1.00 0.00 O ATOM 497 CB HIS A 35 8.069 4.132 2.195 1.00 0.00 C ATOM 498 CG HIS A 35 7.373 3.228 3.165 1.00 0.00 C ATOM 499 ND1 HIS A 35 8.029 2.563 4.179 1.00 0.00 N ATOM 500 CD2 HIS A 35 6.069 2.882 3.273 1.00 0.00 C ATOM 501 CE1 HIS A 35 7.160 1.846 4.868 1.00 0.00 C ATOM 502 NE2 HIS A 35 5.962 2.022 4.338 1.00 0.00 N ATOM 0 H HIS A 35 6.780 6.272 3.240 1.00 0.00 H new ATOM 0 HA HIS A 35 9.504 5.124 3.447 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.368 4.419 1.412 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.877 3.581 1.713 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.030 2.616 4.368 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.262 3.220 2.639 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.389 1.222 5.719 1.00 0.00 H new ATOM 510 N THR A 36 8.204 7.261 1.351 1.00 0.00 N ATOM 511 CA THR A 36 8.515 8.245 0.322 1.00 0.00 C ATOM 512 C THR A 36 9.148 9.493 0.929 1.00 0.00 C ATOM 513 O THR A 36 8.796 9.905 2.033 1.00 0.00 O ATOM 514 CB THR A 36 7.256 8.653 -0.465 1.00 0.00 C ATOM 515 OG1 THR A 36 6.197 8.983 0.440 1.00 0.00 O ATOM 516 CG2 THR A 36 6.808 7.529 -1.389 1.00 0.00 C ATOM 0 H THR A 36 7.255 7.323 1.720 1.00 0.00 H new ATOM 0 HA THR A 36 9.224 7.776 -0.360 1.00 0.00 H new ATOM 0 HB THR A 36 7.500 9.526 -1.071 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.383 8.503 0.180 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.917 7.840 -1.935 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.605 7.300 -2.096 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.581 6.641 -0.799 1.00 0.00 H new ATOM 524 N GLY A 37 10.083 10.091 0.198 1.00 0.00 N ATOM 525 CA GLY A 37 10.749 11.287 0.680 1.00 0.00 C ATOM 526 C GLY A 37 12.050 11.561 -0.049 1.00 0.00 C ATOM 527 O GLY A 37 12.176 12.567 -0.747 1.00 0.00 O ATOM 0 H GLY A 37 10.391 9.769 -0.719 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.083 12.142 0.562 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.949 11.183 1.746 1.00 0.00 H new ATOM 531 N GLU A 38 13.018 10.665 0.113 1.00 0.00 N ATOM 532 CA GLU A 38 14.316 10.818 -0.534 1.00 0.00 C ATOM 533 C GLU A 38 14.196 10.631 -2.044 1.00 0.00 C ATOM 534 O GLU A 38 13.301 9.936 -2.525 1.00 0.00 O ATOM 535 CB GLU A 38 15.317 9.812 0.037 1.00 0.00 C ATOM 536 CG GLU A 38 15.013 8.371 -0.338 1.00 0.00 C ATOM 537 CD GLU A 38 15.747 7.373 0.537 1.00 0.00 C ATOM 538 OE1 GLU A 38 16.821 7.726 1.068 1.00 0.00 O ATOM 539 OE2 GLU A 38 15.247 6.239 0.691 1.00 0.00 O ATOM 0 H GLU A 38 12.928 9.826 0.686 1.00 0.00 H new ATOM 0 HA GLU A 38 14.675 11.828 -0.337 1.00 0.00 H new ATOM 0 HB2 GLU A 38 16.317 10.067 -0.315 1.00 0.00 H new ATOM 0 HB3 GLU A 38 15.329 9.901 1.123 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.940 8.198 -0.259 1.00 0.00 H new ATOM 0 HG3 GLU A 38 15.287 8.205 -1.380 1.00 0.00 H new ATOM 546 N ARG A 39 15.103 11.258 -2.786 1.00 0.00 N ATOM 547 CA ARG A 39 15.098 11.163 -4.241 1.00 0.00 C ATOM 548 C ARG A 39 16.522 11.132 -4.788 1.00 0.00 C ATOM 549 O ARG A 39 17.394 11.890 -4.362 1.00 0.00 O ATOM 550 CB ARG A 39 14.333 12.341 -4.847 1.00 0.00 C ATOM 551 CG ARG A 39 13.736 12.041 -6.213 1.00 0.00 C ATOM 552 CD ARG A 39 12.613 13.008 -6.554 1.00 0.00 C ATOM 553 NE ARG A 39 12.237 12.935 -7.963 1.00 0.00 N ATOM 554 CZ ARG A 39 11.513 13.862 -8.580 1.00 0.00 C ATOM 555 NH1 ARG A 39 11.090 14.929 -7.915 1.00 0.00 N ATOM 556 NH2 ARG A 39 11.212 13.725 -9.865 1.00 0.00 N ATOM 0 H ARG A 39 15.851 11.837 -2.404 1.00 0.00 H new ATOM 0 HA ARG A 39 14.600 10.234 -4.518 1.00 0.00 H new ATOM 0 HB2 ARG A 39 13.533 12.633 -4.166 1.00 0.00 H new ATOM 0 HB3 ARG A 39 15.006 13.194 -4.933 1.00 0.00 H new ATOM 0 HG2 ARG A 39 14.515 12.103 -6.973 1.00 0.00 H new ATOM 0 HG3 ARG A 39 13.356 11.020 -6.229 1.00 0.00 H new ATOM 0 HD2 ARG A 39 11.744 12.787 -5.935 1.00 0.00 H new ATOM 0 HD3 ARG A 39 12.925 14.025 -6.314 1.00 0.00 H new ATOM 0 HE ARG A 39 12.547 12.128 -8.503 1.00 0.00 H new ATOM 0 HH11 ARG A 39 11.321 15.039 -6.928 1.00 0.00 H new ATOM 0 HH12 ARG A 39 10.534 15.639 -8.391 1.00 0.00 H new ATOM 0 HH21 ARG A 39 11.537 12.907 -10.380 1.00 0.00 H new ATOM 0 HH22 ARG A 39 10.656 14.438 -10.337 1.00 0.00 H new ATOM 570 N PRO A 40 16.765 10.234 -5.754 1.00 0.00 N ATOM 571 CA PRO A 40 18.082 10.081 -6.380 1.00 0.00 C ATOM 572 C PRO A 40 18.447 11.272 -7.260 1.00 0.00 C ATOM 573 O PRO A 40 19.538 11.829 -7.146 1.00 0.00 O ATOM 574 CB PRO A 40 17.927 8.817 -7.229 1.00 0.00 C ATOM 575 CG PRO A 40 16.468 8.730 -7.517 1.00 0.00 C ATOM 576 CD PRO A 40 15.773 9.298 -6.310 1.00 0.00 C ATOM 0 HA PRO A 40 18.880 10.019 -5.640 1.00 0.00 H new ATOM 0 HB2 PRO A 40 18.509 8.884 -8.148 1.00 0.00 H new ATOM 0 HB3 PRO A 40 18.278 7.935 -6.693 1.00 0.00 H new ATOM 0 HG2 PRO A 40 16.213 9.293 -8.415 1.00 0.00 H new ATOM 0 HG3 PRO A 40 16.166 7.697 -7.692 1.00 0.00 H new ATOM 0 HD2 PRO A 40 14.848 9.807 -6.581 1.00 0.00 H new ATOM 0 HD3 PRO A 40 15.510 8.519 -5.594 1.00 0.00 H new ATOM 584 N SER A 41 17.525 11.658 -8.137 1.00 0.00 N ATOM 585 CA SER A 41 17.752 12.781 -9.039 1.00 0.00 C ATOM 586 C SER A 41 16.496 13.090 -9.848 1.00 0.00 C ATOM 587 O SER A 41 15.862 12.191 -10.400 1.00 0.00 O ATOM 588 CB SER A 41 18.918 12.479 -9.982 1.00 0.00 C ATOM 589 OG SER A 41 18.624 11.373 -10.818 1.00 0.00 O ATOM 0 H SER A 41 16.615 11.210 -8.242 1.00 0.00 H new ATOM 0 HA SER A 41 17.999 13.655 -8.436 1.00 0.00 H new ATOM 0 HB2 SER A 41 19.131 13.355 -10.594 1.00 0.00 H new ATOM 0 HB3 SER A 41 19.816 12.271 -9.400 1.00 0.00 H new ATOM 0 HG SER A 41 19.384 11.201 -11.412 1.00 0.00 H new ATOM 595 N GLY A 42 16.141 14.370 -9.913 1.00 0.00 N ATOM 596 CA GLY A 42 14.963 14.776 -10.656 1.00 0.00 C ATOM 597 C GLY A 42 15.302 15.643 -11.853 1.00 0.00 C ATOM 598 O GLY A 42 16.428 16.118 -12.004 1.00 0.00 O ATOM 0 H GLY A 42 16.648 15.133 -9.464 1.00 0.00 H new ATOM 0 HA2 GLY A 42 14.427 13.889 -10.994 1.00 0.00 H new ATOM 0 HA3 GLY A 42 14.290 15.322 -9.995 1.00 0.00 H new ATOM 602 N PRO A 43 14.311 15.859 -12.731 1.00 0.00 N ATOM 603 CA PRO A 43 14.487 16.675 -13.937 1.00 0.00 C ATOM 604 C PRO A 43 14.657 18.155 -13.615 1.00 0.00 C ATOM 605 O PRO A 43 14.947 18.963 -14.498 1.00 0.00 O ATOM 606 CB PRO A 43 13.189 16.442 -14.714 1.00 0.00 C ATOM 607 CG PRO A 43 12.186 16.074 -13.676 1.00 0.00 C ATOM 608 CD PRO A 43 12.944 15.325 -12.615 1.00 0.00 C ATOM 0 HA PRO A 43 15.386 16.400 -14.489 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.886 17.338 -15.257 1.00 0.00 H new ATOM 0 HB3 PRO A 43 13.306 15.647 -15.451 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.709 16.962 -13.262 1.00 0.00 H new ATOM 0 HG3 PRO A 43 11.394 15.456 -14.100 1.00 0.00 H new ATOM 0 HD2 PRO A 43 12.527 15.501 -11.623 1.00 0.00 H new ATOM 0 HD3 PRO A 43 12.917 14.249 -12.786 1.00 0.00 H new ATOM 616 N SER A 44 14.476 18.505 -12.346 1.00 0.00 N ATOM 617 CA SER A 44 14.607 19.891 -11.909 1.00 0.00 C ATOM 618 C SER A 44 15.811 20.557 -12.567 1.00 0.00 C ATOM 619 O SER A 44 15.730 21.696 -13.026 1.00 0.00 O ATOM 620 CB SER A 44 14.742 19.956 -10.386 1.00 0.00 C ATOM 621 OG SER A 44 15.136 21.251 -9.965 1.00 0.00 O ATOM 0 H SER A 44 14.238 17.849 -11.602 1.00 0.00 H new ATOM 0 HA SER A 44 13.708 20.428 -12.211 1.00 0.00 H new ATOM 0 HB2 SER A 44 13.792 19.692 -9.922 1.00 0.00 H new ATOM 0 HB3 SER A 44 15.475 19.222 -10.051 1.00 0.00 H new ATOM 0 HG SER A 44 15.214 21.268 -8.988 1.00 0.00 H new ATOM 627 N SER A 45 16.928 19.837 -12.610 1.00 0.00 N ATOM 628 CA SER A 45 18.151 20.359 -13.208 1.00 0.00 C ATOM 629 C SER A 45 18.785 19.326 -14.135 1.00 0.00 C ATOM 630 O SER A 45 18.343 18.180 -14.201 1.00 0.00 O ATOM 631 CB SER A 45 19.145 20.762 -12.118 1.00 0.00 C ATOM 632 OG SER A 45 18.613 21.786 -11.296 1.00 0.00 O ATOM 0 H SER A 45 17.011 18.891 -12.238 1.00 0.00 H new ATOM 0 HA SER A 45 17.892 21.239 -13.796 1.00 0.00 H new ATOM 0 HB2 SER A 45 19.392 19.893 -11.508 1.00 0.00 H new ATOM 0 HB3 SER A 45 20.073 21.104 -12.576 1.00 0.00 H new ATOM 0 HG SER A 45 19.267 22.025 -10.606 1.00 0.00 H new ATOM 638 N GLY A 46 19.827 19.742 -14.850 1.00 0.00 N ATOM 639 CA GLY A 46 20.506 18.842 -15.763 1.00 0.00 C ATOM 640 C GLY A 46 21.109 17.644 -15.056 1.00 0.00 C ATOM 641 O GLY A 46 20.612 17.261 -13.997 1.00 0.00 O ATOM 0 H GLY A 46 20.212 20.686 -14.813 1.00 0.00 H new ATOM 0 HA2 GLY A 46 19.801 18.497 -16.519 1.00 0.00 H new ATOM 0 HA3 GLY A 46 21.293 19.386 -16.286 1.00 0.00 H new TER 645 GLY A 46 HETATM 646 ZN ZN A 201 4.146 1.019 4.589 1.00 0.00 ZN