USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 324 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 24 GLN : amide:sc= -0.247 K(o=-0.52,f=-2.9) USER MOD Set 1.2: A 26 SER OG : rot 180:sc= -0.239 USER MOD Set 1.3: A 27 HIS : no HD1:sc= -0.0352 X(o=-0.52,f=-0.49) USER MOD Set 2.1: A 2 SER OG : rot -94:sc= 0.361 USER MOD Set 2.2: A 6 SER OG : rot 114:sc= 0.00333 USER MOD Single : A 1 GLY N :NH3+ -130:sc= 0.0693 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -1.91! C(o=-1.9!,f=-4.6!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= -0.348 USER MOD Single : A 25 LYS NZ :NH3+ -125:sc= -0.151 (180deg=-0.824) USER MOD Single : A 29 ASN : amide:sc= -0.802 K(o=-0.8,f=-0.13) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 149:sc=-0.000842 (180deg=-0.795) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot -55:sc= 0.226 USER MOD Single : A 45 SER OG : rot 180:sc= -0.0132 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 25.032 1.494 3.402 1.00 0.00 N ATOM 2 CA GLY A 1 24.441 0.971 2.184 1.00 0.00 C ATOM 3 C GLY A 1 24.347 -0.542 2.189 1.00 0.00 C ATOM 4 O GLY A 1 24.350 -1.167 3.249 1.00 0.00 O ATOM 0 H1 GLY A 1 24.428 2.249 3.785 1.00 0.00 H new ATOM 0 H2 GLY A 1 25.117 0.730 4.103 1.00 0.00 H new ATOM 0 H3 GLY A 1 25.976 1.878 3.193 1.00 0.00 H new ATOM 0 HA2 GLY A 1 23.444 1.394 2.057 1.00 0.00 H new ATOM 0 HA3 GLY A 1 25.035 1.292 1.328 1.00 0.00 H new ATOM 8 N SER A 2 24.260 -1.132 1.001 1.00 0.00 N ATOM 9 CA SER A 2 24.158 -2.581 0.873 1.00 0.00 C ATOM 10 C SER A 2 25.537 -3.208 0.694 1.00 0.00 C ATOM 11 O SER A 2 26.099 -3.197 -0.401 1.00 0.00 O ATOM 12 CB SER A 2 23.261 -2.947 -0.311 1.00 0.00 C ATOM 13 OG SER A 2 22.940 -4.327 -0.300 1.00 0.00 O ATOM 0 H SER A 2 24.258 -0.629 0.114 1.00 0.00 H new ATOM 0 HA SER A 2 23.716 -2.973 1.789 1.00 0.00 H new ATOM 0 HB2 SER A 2 22.345 -2.357 -0.273 1.00 0.00 H new ATOM 0 HB3 SER A 2 23.764 -2.695 -1.244 1.00 0.00 H new ATOM 0 HG SER A 2 23.580 -4.816 -0.858 1.00 0.00 H new ATOM 19 N SER A 3 26.076 -3.756 1.779 1.00 0.00 N ATOM 20 CA SER A 3 27.391 -4.386 1.744 1.00 0.00 C ATOM 21 C SER A 3 27.523 -5.301 0.531 1.00 0.00 C ATOM 22 O SER A 3 28.530 -5.273 -0.176 1.00 0.00 O ATOM 23 CB SER A 3 27.632 -5.183 3.027 1.00 0.00 C ATOM 24 OG SER A 3 28.943 -5.721 3.055 1.00 0.00 O ATOM 0 H SER A 3 25.623 -3.776 2.692 1.00 0.00 H new ATOM 0 HA SER A 3 28.142 -3.599 1.667 1.00 0.00 H new ATOM 0 HB2 SER A 3 27.482 -4.538 3.893 1.00 0.00 H new ATOM 0 HB3 SER A 3 26.903 -5.990 3.100 1.00 0.00 H new ATOM 0 HG SER A 3 29.072 -6.225 3.886 1.00 0.00 H new ATOM 30 N GLY A 4 26.497 -6.113 0.295 1.00 0.00 N ATOM 31 CA GLY A 4 26.517 -7.026 -0.832 1.00 0.00 C ATOM 32 C GLY A 4 25.125 -7.436 -1.272 1.00 0.00 C ATOM 33 O GLY A 4 24.310 -6.591 -1.640 1.00 0.00 O ATOM 0 H GLY A 4 25.652 -6.154 0.865 1.00 0.00 H new ATOM 0 HA2 GLY A 4 27.035 -6.555 -1.668 1.00 0.00 H new ATOM 0 HA3 GLY A 4 27.087 -7.916 -0.565 1.00 0.00 H new ATOM 37 N SER A 5 24.854 -8.737 -1.235 1.00 0.00 N ATOM 38 CA SER A 5 23.553 -9.257 -1.637 1.00 0.00 C ATOM 39 C SER A 5 22.564 -9.205 -0.477 1.00 0.00 C ATOM 40 O SER A 5 22.553 -10.085 0.384 1.00 0.00 O ATOM 41 CB SER A 5 23.689 -10.695 -2.141 1.00 0.00 C ATOM 42 OG SER A 5 22.419 -11.272 -2.390 1.00 0.00 O ATOM 0 H SER A 5 25.518 -9.449 -0.931 1.00 0.00 H new ATOM 0 HA SER A 5 23.173 -8.630 -2.444 1.00 0.00 H new ATOM 0 HB2 SER A 5 24.283 -10.708 -3.055 1.00 0.00 H new ATOM 0 HB3 SER A 5 24.225 -11.293 -1.404 1.00 0.00 H new ATOM 0 HG SER A 5 22.534 -12.190 -2.712 1.00 0.00 H new ATOM 48 N SER A 6 21.734 -8.167 -0.461 1.00 0.00 N ATOM 49 CA SER A 6 20.743 -7.996 0.595 1.00 0.00 C ATOM 50 C SER A 6 19.349 -8.363 0.096 1.00 0.00 C ATOM 51 O SER A 6 18.657 -9.183 0.698 1.00 0.00 O ATOM 52 CB SER A 6 20.752 -6.553 1.103 1.00 0.00 C ATOM 53 OG SER A 6 21.842 -6.329 1.981 1.00 0.00 O ATOM 0 H SER A 6 21.728 -7.431 -1.168 1.00 0.00 H new ATOM 0 HA SER A 6 21.004 -8.664 1.416 1.00 0.00 H new ATOM 0 HB2 SER A 6 20.814 -5.867 0.258 1.00 0.00 H new ATOM 0 HB3 SER A 6 19.816 -6.340 1.619 1.00 0.00 H new ATOM 0 HG SER A 6 22.465 -5.692 1.573 1.00 0.00 H new ATOM 59 N GLY A 7 18.942 -7.748 -1.010 1.00 0.00 N ATOM 60 CA GLY A 7 17.632 -8.021 -1.573 1.00 0.00 C ATOM 61 C GLY A 7 17.641 -9.212 -2.510 1.00 0.00 C ATOM 62 O GLY A 7 17.765 -9.055 -3.726 1.00 0.00 O ATOM 0 H GLY A 7 19.496 -7.065 -1.527 1.00 0.00 H new ATOM 0 HA2 GLY A 7 16.923 -8.204 -0.765 1.00 0.00 H new ATOM 0 HA3 GLY A 7 17.281 -7.141 -2.112 1.00 0.00 H new ATOM 66 N THR A 8 17.511 -10.409 -1.946 1.00 0.00 N ATOM 67 CA THR A 8 17.508 -11.632 -2.739 1.00 0.00 C ATOM 68 C THR A 8 16.155 -11.852 -3.405 1.00 0.00 C ATOM 69 O THR A 8 16.080 -12.177 -4.589 1.00 0.00 O ATOM 70 CB THR A 8 17.849 -12.862 -1.877 1.00 0.00 C ATOM 71 OG1 THR A 8 19.036 -12.613 -1.115 1.00 0.00 O ATOM 72 CG2 THR A 8 18.048 -14.094 -2.746 1.00 0.00 C ATOM 0 H THR A 8 17.406 -10.557 -0.942 1.00 0.00 H new ATOM 0 HA THR A 8 18.273 -11.512 -3.506 1.00 0.00 H new ATOM 0 HB THR A 8 17.015 -13.045 -1.200 1.00 0.00 H new ATOM 0 HG1 THR A 8 19.245 -13.399 -0.568 1.00 0.00 H new ATOM 0 HG21 THR A 8 18.288 -14.950 -2.115 1.00 0.00 H new ATOM 0 HG22 THR A 8 17.133 -14.299 -3.302 1.00 0.00 H new ATOM 0 HG23 THR A 8 18.866 -13.918 -3.445 1.00 0.00 H new ATOM 80 N GLY A 9 15.085 -11.671 -2.635 1.00 0.00 N ATOM 81 CA GLY A 9 13.748 -11.853 -3.169 1.00 0.00 C ATOM 82 C GLY A 9 13.140 -10.557 -3.667 1.00 0.00 C ATOM 83 O GLY A 9 12.173 -10.058 -3.093 1.00 0.00 O ATOM 0 H GLY A 9 15.121 -11.402 -1.652 1.00 0.00 H new ATOM 0 HA2 GLY A 9 13.782 -12.572 -3.987 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.107 -12.278 -2.397 1.00 0.00 H new ATOM 87 N GLU A 10 13.710 -10.009 -4.736 1.00 0.00 N ATOM 88 CA GLU A 10 13.219 -8.761 -5.308 1.00 0.00 C ATOM 89 C GLU A 10 11.809 -8.935 -5.864 1.00 0.00 C ATOM 90 O GLU A 10 11.613 -9.568 -6.902 1.00 0.00 O ATOM 91 CB GLU A 10 14.160 -8.276 -6.413 1.00 0.00 C ATOM 92 CG GLU A 10 14.229 -9.213 -7.607 1.00 0.00 C ATOM 93 CD GLU A 10 15.492 -9.023 -8.425 1.00 0.00 C ATOM 94 OE1 GLU A 10 15.798 -7.867 -8.784 1.00 0.00 O ATOM 95 OE2 GLU A 10 16.175 -10.031 -8.705 1.00 0.00 O ATOM 0 H GLU A 10 14.512 -10.410 -5.223 1.00 0.00 H new ATOM 0 HA GLU A 10 13.188 -8.014 -4.514 1.00 0.00 H new ATOM 0 HB2 GLU A 10 13.833 -7.293 -6.752 1.00 0.00 H new ATOM 0 HB3 GLU A 10 15.161 -8.154 -5.999 1.00 0.00 H new ATOM 0 HG2 GLU A 10 14.178 -10.244 -7.258 1.00 0.00 H new ATOM 0 HG3 GLU A 10 13.360 -9.049 -8.244 1.00 0.00 H new ATOM 102 N LYS A 11 10.830 -8.370 -5.166 1.00 0.00 N ATOM 103 CA LYS A 11 9.438 -8.461 -5.589 1.00 0.00 C ATOM 104 C LYS A 11 9.232 -7.778 -6.937 1.00 0.00 C ATOM 105 O LYS A 11 9.876 -6.779 -7.258 1.00 0.00 O ATOM 106 CB LYS A 11 8.522 -7.828 -4.539 1.00 0.00 C ATOM 107 CG LYS A 11 8.254 -8.726 -3.344 1.00 0.00 C ATOM 108 CD LYS A 11 9.359 -8.619 -2.307 1.00 0.00 C ATOM 109 CE LYS A 11 8.874 -9.045 -0.929 1.00 0.00 C ATOM 110 NZ LYS A 11 9.973 -9.625 -0.109 1.00 0.00 N ATOM 0 H LYS A 11 10.975 -7.844 -4.304 1.00 0.00 H new ATOM 0 HA LYS A 11 9.185 -9.516 -5.695 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.971 -6.898 -4.190 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.573 -7.567 -5.007 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.301 -8.455 -2.890 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.166 -9.760 -3.677 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.202 -9.242 -2.606 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.722 -7.592 -2.265 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.450 -8.185 -0.411 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.075 -9.778 -1.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.602 -9.903 0.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.361 -10.461 -0.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.725 -8.917 0.015 1.00 0.00 H new ATOM 124 N PRO A 12 8.313 -8.326 -7.746 1.00 0.00 N ATOM 125 CA PRO A 12 8.001 -7.783 -9.071 1.00 0.00 C ATOM 126 C PRO A 12 7.276 -6.444 -8.993 1.00 0.00 C ATOM 127 O PRO A 12 7.610 -5.504 -9.714 1.00 0.00 O ATOM 128 CB PRO A 12 7.090 -8.850 -9.685 1.00 0.00 C ATOM 129 CG PRO A 12 6.472 -9.538 -8.517 1.00 0.00 C ATOM 130 CD PRO A 12 7.508 -9.517 -7.428 1.00 0.00 C ATOM 0 HA PRO A 12 8.901 -7.585 -9.653 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.332 -8.401 -10.327 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.657 -9.548 -10.301 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.562 -9.028 -8.200 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.192 -10.561 -8.770 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.052 -9.442 -6.441 1.00 0.00 H new ATOM 0 HD3 PRO A 12 8.113 -10.424 -7.431 1.00 0.00 H new ATOM 138 N TYR A 13 6.283 -6.364 -8.114 1.00 0.00 N ATOM 139 CA TYR A 13 5.510 -5.140 -7.943 1.00 0.00 C ATOM 140 C TYR A 13 5.994 -4.354 -6.729 1.00 0.00 C ATOM 141 O TYR A 13 5.990 -4.860 -5.606 1.00 0.00 O ATOM 142 CB TYR A 13 4.023 -5.468 -7.793 1.00 0.00 C ATOM 143 CG TYR A 13 3.515 -6.459 -8.816 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.169 -6.048 -10.097 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.382 -7.806 -8.501 1.00 0.00 C ATOM 146 CE1 TYR A 13 2.703 -6.950 -11.035 1.00 0.00 C ATOM 147 CE2 TYR A 13 2.919 -8.714 -9.433 1.00 0.00 C ATOM 148 CZ TYR A 13 2.580 -8.282 -10.698 1.00 0.00 C ATOM 149 OH TYR A 13 2.118 -9.183 -11.629 1.00 0.00 O ATOM 0 H TYR A 13 5.995 -7.133 -7.509 1.00 0.00 H new ATOM 0 HA TYR A 13 5.652 -4.524 -8.831 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.847 -5.867 -6.794 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.446 -4.547 -7.875 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.266 -5.006 -10.365 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.645 -8.148 -7.511 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.437 -6.614 -12.026 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.823 -9.758 -9.172 1.00 0.00 H new ATOM 0 HH TYR A 13 2.092 -10.079 -11.232 1.00 0.00 H new ATOM 159 N ILE A 14 6.411 -3.115 -6.963 1.00 0.00 N ATOM 160 CA ILE A 14 6.897 -2.257 -5.889 1.00 0.00 C ATOM 161 C ILE A 14 6.464 -0.811 -6.101 1.00 0.00 C ATOM 162 O ILE A 14 6.701 -0.229 -7.161 1.00 0.00 O ATOM 163 CB ILE A 14 8.432 -2.311 -5.776 1.00 0.00 C ATOM 164 CG1 ILE A 14 8.892 -3.731 -5.441 1.00 0.00 C ATOM 165 CG2 ILE A 14 8.921 -1.328 -4.723 1.00 0.00 C ATOM 166 CD1 ILE A 14 10.380 -3.942 -5.614 1.00 0.00 C ATOM 0 H ILE A 14 6.422 -2.682 -7.887 1.00 0.00 H new ATOM 0 HA ILE A 14 6.460 -2.632 -4.964 1.00 0.00 H new ATOM 0 HB ILE A 14 8.862 -2.028 -6.737 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.618 -3.959 -4.411 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.357 -4.437 -6.077 1.00 0.00 H new ATOM 0 HG21 ILE A 14 10.008 -1.378 -4.655 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.621 -0.318 -5.001 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.485 -1.583 -3.757 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.634 -4.971 -5.359 1.00 0.00 H new ATOM 0 HD12 ILE A 14 10.657 -3.746 -6.650 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.923 -3.261 -4.958 1.00 0.00 H new ATOM 178 N CYS A 15 5.830 -0.233 -5.087 1.00 0.00 N ATOM 179 CA CYS A 15 5.364 1.146 -5.160 1.00 0.00 C ATOM 180 C CYS A 15 6.540 2.119 -5.141 1.00 0.00 C ATOM 181 O CYS A 15 7.584 1.835 -4.555 1.00 0.00 O ATOM 182 CB CYS A 15 4.418 1.450 -3.997 1.00 0.00 C ATOM 183 SG CYS A 15 3.367 2.915 -4.257 1.00 0.00 S ATOM 0 H CYS A 15 5.627 -0.700 -4.203 1.00 0.00 H new ATOM 0 HA CYS A 15 4.825 1.272 -6.099 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.779 0.583 -3.826 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.007 1.595 -3.092 1.00 0.00 H new ATOM 188 N ASN A 16 6.362 3.267 -5.787 1.00 0.00 N ATOM 189 CA ASN A 16 7.408 4.281 -5.844 1.00 0.00 C ATOM 190 C ASN A 16 7.034 5.496 -5.000 1.00 0.00 C ATOM 191 O ASN A 16 7.905 6.203 -4.494 1.00 0.00 O ATOM 192 CB ASN A 16 7.654 4.709 -7.293 1.00 0.00 C ATOM 193 CG ASN A 16 8.641 5.855 -7.398 1.00 0.00 C ATOM 194 OD1 ASN A 16 8.446 6.913 -6.798 1.00 0.00 O ATOM 195 ND2 ASN A 16 9.707 5.650 -8.163 1.00 0.00 N ATOM 0 H ASN A 16 5.504 3.518 -6.278 1.00 0.00 H new ATOM 0 HA ASN A 16 8.323 3.847 -5.440 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.028 3.858 -7.862 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.708 5.005 -7.747 1.00 0.00 H new ATOM 0 HD21 ASN A 16 10.405 6.385 -8.272 1.00 0.00 H new ATOM 0 HD22 ASN A 16 9.827 4.757 -8.641 1.00 0.00 H new ATOM 202 N GLU A 17 5.734 5.731 -4.854 1.00 0.00 N ATOM 203 CA GLU A 17 5.246 6.860 -4.072 1.00 0.00 C ATOM 204 C GLU A 17 5.730 6.772 -2.627 1.00 0.00 C ATOM 205 O GLU A 17 6.282 7.730 -2.085 1.00 0.00 O ATOM 206 CB GLU A 17 3.717 6.910 -4.106 1.00 0.00 C ATOM 207 CG GLU A 17 3.145 7.092 -5.502 1.00 0.00 C ATOM 208 CD GLU A 17 1.801 7.794 -5.496 1.00 0.00 C ATOM 209 OE1 GLU A 17 1.762 8.997 -5.163 1.00 0.00 O ATOM 210 OE2 GLU A 17 0.788 7.140 -5.822 1.00 0.00 O ATOM 0 H GLU A 17 5.000 5.155 -5.267 1.00 0.00 H new ATOM 0 HA GLU A 17 5.643 7.773 -4.515 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.322 5.989 -3.678 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.374 7.728 -3.473 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.848 7.666 -6.106 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.039 6.117 -5.977 1.00 0.00 H new ATOM 217 N CYS A 18 5.520 5.615 -2.009 1.00 0.00 N ATOM 218 CA CYS A 18 5.933 5.399 -0.627 1.00 0.00 C ATOM 219 C CYS A 18 7.168 4.505 -0.562 1.00 0.00 C ATOM 220 O CYS A 18 8.105 4.777 0.187 1.00 0.00 O ATOM 221 CB CYS A 18 4.792 4.770 0.176 1.00 0.00 C ATOM 222 SG CYS A 18 4.161 3.212 -0.525 1.00 0.00 S ATOM 0 H CYS A 18 5.066 4.812 -2.443 1.00 0.00 H new ATOM 0 HA CYS A 18 6.183 6.367 -0.193 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.137 4.585 1.193 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.972 5.485 0.243 1.00 0.00 H new ATOM 227 N GLY A 19 7.161 3.437 -1.354 1.00 0.00 N ATOM 228 CA GLY A 19 8.286 2.519 -1.372 1.00 0.00 C ATOM 229 C GLY A 19 7.954 1.184 -0.737 1.00 0.00 C ATOM 230 O GLY A 19 8.726 0.661 0.067 1.00 0.00 O ATOM 0 H GLY A 19 6.397 3.191 -1.983 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.604 2.359 -2.402 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.127 2.969 -0.845 1.00 0.00 H new ATOM 234 N LYS A 20 6.801 0.629 -1.096 1.00 0.00 N ATOM 235 CA LYS A 20 6.368 -0.654 -0.557 1.00 0.00 C ATOM 236 C LYS A 20 6.467 -1.750 -1.613 1.00 0.00 C ATOM 237 O LYS A 20 6.608 -1.467 -2.803 1.00 0.00 O ATOM 238 CB LYS A 20 4.929 -0.555 -0.043 1.00 0.00 C ATOM 239 CG LYS A 20 4.618 -1.523 1.084 1.00 0.00 C ATOM 240 CD LYS A 20 3.293 -1.194 1.752 1.00 0.00 C ATOM 241 CE LYS A 20 3.450 -0.087 2.784 1.00 0.00 C ATOM 242 NZ LYS A 20 3.820 -0.625 4.123 1.00 0.00 N ATOM 0 H LYS A 20 6.149 1.049 -1.759 1.00 0.00 H new ATOM 0 HA LYS A 20 7.027 -0.912 0.272 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.745 0.462 0.302 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.243 -0.741 -0.870 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.587 -2.540 0.693 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.418 -1.490 1.824 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.569 -0.889 0.996 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.895 -2.087 2.233 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.215 0.615 2.451 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.517 0.472 2.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.917 0.160 4.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.078 -1.275 4.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.723 -1.136 4.054 1.00 0.00 H new ATOM 256 N SER A 21 6.391 -3.001 -1.170 1.00 0.00 N ATOM 257 CA SER A 21 6.475 -4.139 -2.078 1.00 0.00 C ATOM 258 C SER A 21 5.230 -5.014 -1.968 1.00 0.00 C ATOM 259 O SER A 21 4.601 -5.089 -0.912 1.00 0.00 O ATOM 260 CB SER A 21 7.724 -4.969 -1.774 1.00 0.00 C ATOM 261 OG SER A 21 8.904 -4.240 -2.065 1.00 0.00 O ATOM 0 H SER A 21 6.271 -3.252 -0.189 1.00 0.00 H new ATOM 0 HA SER A 21 6.540 -3.756 -3.097 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.723 -5.262 -0.724 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.706 -5.887 -2.361 1.00 0.00 H new ATOM 0 HG SER A 21 9.688 -4.791 -1.861 1.00 0.00 H new ATOM 267 N PHE A 22 4.881 -5.675 -3.066 1.00 0.00 N ATOM 268 CA PHE A 22 3.711 -6.545 -3.095 1.00 0.00 C ATOM 269 C PHE A 22 3.978 -7.788 -3.939 1.00 0.00 C ATOM 270 O PHE A 22 5.024 -7.905 -4.577 1.00 0.00 O ATOM 271 CB PHE A 22 2.501 -5.790 -3.649 1.00 0.00 C ATOM 272 CG PHE A 22 2.195 -4.521 -2.906 1.00 0.00 C ATOM 273 CD1 PHE A 22 1.406 -4.543 -1.767 1.00 0.00 C ATOM 274 CD2 PHE A 22 2.696 -3.306 -3.346 1.00 0.00 C ATOM 275 CE1 PHE A 22 1.123 -3.377 -1.082 1.00 0.00 C ATOM 276 CE2 PHE A 22 2.416 -2.137 -2.665 1.00 0.00 C ATOM 277 CZ PHE A 22 1.629 -2.172 -1.530 1.00 0.00 C ATOM 0 H PHE A 22 5.391 -5.625 -3.948 1.00 0.00 H new ATOM 0 HA PHE A 22 3.498 -6.859 -2.073 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.679 -5.553 -4.698 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.628 -6.442 -3.613 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.008 -5.482 -1.411 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.313 -3.273 -4.232 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.506 -3.408 -0.196 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.812 -1.197 -3.020 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.410 -1.260 -0.995 1.00 0.00 H new ATOM 287 N ILE A 23 3.025 -8.714 -3.936 1.00 0.00 N ATOM 288 CA ILE A 23 3.157 -9.948 -4.701 1.00 0.00 C ATOM 289 C ILE A 23 2.238 -9.941 -5.918 1.00 0.00 C ATOM 290 O ILE A 23 2.656 -10.279 -7.024 1.00 0.00 O ATOM 291 CB ILE A 23 2.837 -11.182 -3.837 1.00 0.00 C ATOM 292 CG1 ILE A 23 3.770 -11.240 -2.625 1.00 0.00 C ATOM 293 CG2 ILE A 23 2.957 -12.453 -4.665 1.00 0.00 C ATOM 294 CD1 ILE A 23 3.242 -12.099 -1.497 1.00 0.00 C ATOM 0 H ILE A 23 2.153 -8.633 -3.413 1.00 0.00 H new ATOM 0 HA ILE A 23 4.194 -10.005 -5.032 1.00 0.00 H new ATOM 0 HB ILE A 23 1.811 -11.100 -3.478 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.740 -11.625 -2.941 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.934 -10.228 -2.254 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.728 -13.317 -4.041 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.256 -12.412 -5.499 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.973 -12.542 -5.049 1.00 0.00 H new ATOM 0 HD11 ILE A 23 3.954 -12.094 -0.672 1.00 0.00 H new ATOM 0 HD12 ILE A 23 2.287 -11.702 -1.154 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.104 -13.121 -1.851 1.00 0.00 H new ATOM 306 N GLN A 24 0.985 -9.552 -5.704 1.00 0.00 N ATOM 307 CA GLN A 24 0.007 -9.501 -6.785 1.00 0.00 C ATOM 308 C GLN A 24 -0.033 -8.113 -7.416 1.00 0.00 C ATOM 309 O GLN A 24 0.358 -7.124 -6.794 1.00 0.00 O ATOM 310 CB GLN A 24 -1.381 -9.878 -6.264 1.00 0.00 C ATOM 311 CG GLN A 24 -2.285 -10.484 -7.325 1.00 0.00 C ATOM 312 CD GLN A 24 -3.691 -10.736 -6.818 1.00 0.00 C ATOM 313 OE1 GLN A 24 -4.164 -10.063 -5.902 1.00 0.00 O ATOM 314 NE2 GLN A 24 -4.369 -11.711 -7.413 1.00 0.00 N ATOM 0 H GLN A 24 0.623 -9.268 -4.794 1.00 0.00 H new ATOM 0 HA GLN A 24 0.308 -10.219 -7.548 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.272 -10.587 -5.443 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.860 -8.989 -5.855 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.327 -9.816 -8.186 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.854 -11.423 -7.671 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.938 -12.244 -8.169 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.320 -11.927 -7.114 1.00 0.00 H new ATOM 323 N LYS A 25 -0.509 -8.045 -8.655 1.00 0.00 N ATOM 324 CA LYS A 25 -0.602 -6.779 -9.371 1.00 0.00 C ATOM 325 C LYS A 25 -1.747 -5.930 -8.828 1.00 0.00 C ATOM 326 O LYS A 25 -1.581 -4.737 -8.573 1.00 0.00 O ATOM 327 CB LYS A 25 -0.803 -7.029 -10.867 1.00 0.00 C ATOM 328 CG LYS A 25 -1.136 -5.774 -11.655 1.00 0.00 C ATOM 329 CD LYS A 25 0.121 -5.043 -12.096 1.00 0.00 C ATOM 330 CE LYS A 25 0.597 -5.524 -13.458 1.00 0.00 C ATOM 331 NZ LYS A 25 1.964 -5.026 -13.776 1.00 0.00 N ATOM 0 H LYS A 25 -0.837 -8.853 -9.184 1.00 0.00 H new ATOM 0 HA LYS A 25 0.332 -6.236 -9.222 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.103 -7.475 -11.277 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.605 -7.755 -11.001 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.730 -6.039 -12.530 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.748 -5.111 -11.044 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.075 -3.971 -12.136 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.909 -5.196 -11.359 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.593 -6.614 -13.480 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.100 -5.188 -14.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.947 -4.523 -14.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.280 -4.376 -13.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.621 -5.830 -13.836 1.00 0.00 H new ATOM 345 N SER A 26 -2.909 -6.552 -8.653 1.00 0.00 N ATOM 346 CA SER A 26 -4.082 -5.853 -8.143 1.00 0.00 C ATOM 347 C SER A 26 -3.788 -5.217 -6.788 1.00 0.00 C ATOM 348 O SER A 26 -4.218 -4.097 -6.509 1.00 0.00 O ATOM 349 CB SER A 26 -5.264 -6.817 -8.021 1.00 0.00 C ATOM 350 OG SER A 26 -4.989 -7.845 -7.085 1.00 0.00 O ATOM 0 H SER A 26 -3.063 -7.539 -8.857 1.00 0.00 H new ATOM 0 HA SER A 26 -4.339 -5.063 -8.848 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.154 -6.269 -7.713 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.481 -7.256 -8.995 1.00 0.00 H new ATOM 0 HG SER A 26 -5.760 -8.447 -7.024 1.00 0.00 H new ATOM 356 N HIS A 27 -3.053 -5.939 -5.949 1.00 0.00 N ATOM 357 CA HIS A 27 -2.700 -5.446 -4.622 1.00 0.00 C ATOM 358 C HIS A 27 -2.012 -4.088 -4.713 1.00 0.00 C ATOM 359 O HIS A 27 -2.358 -3.155 -3.986 1.00 0.00 O ATOM 360 CB HIS A 27 -1.789 -6.446 -3.909 1.00 0.00 C ATOM 361 CG HIS A 27 -2.534 -7.470 -3.109 1.00 0.00 C ATOM 362 ND1 HIS A 27 -1.961 -8.178 -2.074 1.00 0.00 N ATOM 363 CD2 HIS A 27 -3.814 -7.902 -3.195 1.00 0.00 C ATOM 364 CE1 HIS A 27 -2.856 -9.003 -1.559 1.00 0.00 C ATOM 365 NE2 HIS A 27 -3.989 -8.854 -2.222 1.00 0.00 N ATOM 0 H HIS A 27 -2.690 -6.868 -6.164 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.619 -5.330 -4.048 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.171 -6.954 -4.649 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.113 -5.903 -3.249 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.559 -7.561 -3.899 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.690 -9.683 -0.737 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.854 -9.364 -2.040 1.00 0.00 H new ATOM 373 N LEU A 28 -1.036 -3.983 -5.608 1.00 0.00 N ATOM 374 CA LEU A 28 -0.299 -2.738 -5.793 1.00 0.00 C ATOM 375 C LEU A 28 -1.177 -1.677 -6.448 1.00 0.00 C ATOM 376 O LEU A 28 -1.360 -0.588 -5.906 1.00 0.00 O ATOM 377 CB LEU A 28 0.948 -2.982 -6.646 1.00 0.00 C ATOM 378 CG LEU A 28 1.674 -1.734 -7.146 1.00 0.00 C ATOM 379 CD1 LEU A 28 2.666 -1.240 -6.104 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.380 -2.019 -8.464 1.00 0.00 C ATOM 0 H LEU A 28 -0.737 -4.745 -6.217 1.00 0.00 H new ATOM 0 HA LEU A 28 0.005 -2.376 -4.811 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.651 -3.578 -6.064 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.661 -3.581 -7.510 1.00 0.00 H new ATOM 0 HG LEU A 28 0.935 -0.951 -7.315 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.174 -0.351 -6.478 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.135 -0.995 -5.184 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.401 -2.020 -5.903 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.892 -1.119 -8.805 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.108 -2.818 -8.322 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.647 -2.325 -9.211 1.00 0.00 H new ATOM 392 N ASN A 29 -1.719 -2.004 -7.617 1.00 0.00 N ATOM 393 CA ASN A 29 -2.579 -1.079 -8.346 1.00 0.00 C ATOM 394 C ASN A 29 -3.703 -0.563 -7.452 1.00 0.00 C ATOM 395 O ASN A 29 -4.214 0.539 -7.653 1.00 0.00 O ATOM 396 CB ASN A 29 -3.168 -1.764 -9.581 1.00 0.00 C ATOM 397 CG ASN A 29 -2.292 -1.597 -10.807 1.00 0.00 C ATOM 398 OD1 ASN A 29 -2.666 -0.919 -11.764 1.00 0.00 O ATOM 399 ND2 ASN A 29 -1.118 -2.219 -10.784 1.00 0.00 N ATOM 0 H ASN A 29 -1.578 -2.902 -8.079 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.973 -0.231 -8.664 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.302 -2.826 -9.375 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.156 -1.352 -9.785 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -0.486 -2.145 -11.581 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -0.849 -2.771 -9.969 1.00 0.00 H new ATOM 406 N ARG A 30 -4.083 -1.367 -6.464 1.00 0.00 N ATOM 407 CA ARG A 30 -5.147 -0.993 -5.540 1.00 0.00 C ATOM 408 C ARG A 30 -4.583 -0.237 -4.340 1.00 0.00 C ATOM 409 O ARG A 30 -5.318 0.431 -3.613 1.00 0.00 O ATOM 410 CB ARG A 30 -5.900 -2.236 -5.065 1.00 0.00 C ATOM 411 CG ARG A 30 -6.766 -1.993 -3.840 1.00 0.00 C ATOM 412 CD ARG A 30 -7.969 -2.922 -3.814 1.00 0.00 C ATOM 413 NE ARG A 30 -8.952 -2.519 -2.812 1.00 0.00 N ATOM 414 CZ ARG A 30 -10.192 -2.993 -2.766 1.00 0.00 C ATOM 415 NH1 ARG A 30 -10.598 -3.883 -3.660 1.00 0.00 N ATOM 416 NH2 ARG A 30 -11.027 -2.577 -1.823 1.00 0.00 N ATOM 0 H ARG A 30 -3.670 -2.282 -6.283 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.839 -0.338 -6.068 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.529 -2.602 -5.877 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.180 -3.023 -4.840 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.172 -2.140 -2.938 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.105 -0.957 -3.833 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.439 -2.934 -4.798 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.637 -3.939 -3.607 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.671 -1.836 -2.109 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.958 -4.206 -4.386 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.551 -4.245 -3.622 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.717 -1.893 -1.133 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.979 -2.941 -1.788 1.00 0.00 H new ATOM 430 N HIS A 31 -3.274 -0.347 -4.140 1.00 0.00 N ATOM 431 CA HIS A 31 -2.611 0.326 -3.028 1.00 0.00 C ATOM 432 C HIS A 31 -2.172 1.731 -3.428 1.00 0.00 C ATOM 433 O HIS A 31 -2.444 2.702 -2.721 1.00 0.00 O ATOM 434 CB HIS A 31 -1.402 -0.486 -2.561 1.00 0.00 C ATOM 435 CG HIS A 31 -0.326 0.349 -1.938 1.00 0.00 C ATOM 436 ND1 HIS A 31 -0.166 0.476 -0.574 1.00 0.00 N ATOM 437 CD2 HIS A 31 0.650 1.099 -2.501 1.00 0.00 C ATOM 438 CE1 HIS A 31 0.860 1.270 -0.325 1.00 0.00 C ATOM 439 NE2 HIS A 31 1.373 1.661 -1.477 1.00 0.00 N ATOM 0 H HIS A 31 -2.651 -0.895 -4.733 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.323 0.407 -2.207 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.733 -1.234 -1.841 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.986 -1.025 -3.412 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.749 0.027 0.132 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.827 1.231 -3.558 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.218 1.551 0.654 1.00 0.00 H new ATOM 447 N ARG A 32 -1.490 1.832 -4.565 1.00 0.00 N ATOM 448 CA ARG A 32 -1.012 3.118 -5.057 1.00 0.00 C ATOM 449 C ARG A 32 -2.098 4.183 -4.942 1.00 0.00 C ATOM 450 O ARG A 32 -1.811 5.352 -4.683 1.00 0.00 O ATOM 451 CB ARG A 32 -0.557 2.994 -6.512 1.00 0.00 C ATOM 452 CG ARG A 32 0.766 2.263 -6.677 1.00 0.00 C ATOM 453 CD ARG A 32 0.960 1.775 -8.104 1.00 0.00 C ATOM 454 NE ARG A 32 1.129 2.881 -9.042 1.00 0.00 N ATOM 455 CZ ARG A 32 2.273 3.534 -9.210 1.00 0.00 C ATOM 456 NH1 ARG A 32 3.344 3.194 -8.506 1.00 0.00 N ATOM 457 NH2 ARG A 32 2.348 4.530 -10.084 1.00 0.00 N ATOM 0 H ARG A 32 -1.257 1.039 -5.162 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.164 3.421 -4.442 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.325 2.470 -7.081 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.467 3.992 -6.942 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.586 2.927 -6.404 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.802 1.415 -5.993 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.834 1.125 -8.149 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.100 1.175 -8.402 1.00 0.00 H new ATOM 0 HE ARG A 32 0.324 3.168 -9.599 1.00 0.00 H new ATOM 0 HH11 ARG A 32 3.290 2.429 -7.833 1.00 0.00 H new ATOM 0 HH12 ARG A 32 4.221 3.697 -8.637 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.526 4.795 -10.627 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.227 5.031 -10.212 1.00 0.00 H new ATOM 471 N ARG A 33 -3.347 3.770 -5.136 1.00 0.00 N ATOM 472 CA ARG A 33 -4.476 4.689 -5.056 1.00 0.00 C ATOM 473 C ARG A 33 -4.423 5.504 -3.767 1.00 0.00 C ATOM 474 O ARG A 33 -4.609 6.721 -3.783 1.00 0.00 O ATOM 475 CB ARG A 33 -5.795 3.917 -5.130 1.00 0.00 C ATOM 476 CG ARG A 33 -5.709 2.642 -5.953 1.00 0.00 C ATOM 477 CD ARG A 33 -7.045 2.302 -6.594 1.00 0.00 C ATOM 478 NE ARG A 33 -7.274 3.063 -7.819 1.00 0.00 N ATOM 479 CZ ARG A 33 -6.758 2.732 -8.997 1.00 0.00 C ATOM 480 NH1 ARG A 33 -5.987 1.659 -9.109 1.00 0.00 N ATOM 481 NH2 ARG A 33 -7.012 3.475 -10.067 1.00 0.00 N ATOM 0 H ARG A 33 -3.602 2.806 -5.349 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.416 5.374 -5.902 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.116 3.666 -4.119 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.561 4.564 -5.557 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.951 2.758 -6.728 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.389 1.817 -5.316 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.079 1.236 -6.818 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.849 2.504 -5.886 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.863 3.894 -7.767 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.789 1.085 -8.289 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -5.592 1.407 -10.015 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.604 4.301 -9.985 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.615 3.220 -10.971 1.00 0.00 H new ATOM 495 N ILE A 34 -4.170 4.825 -2.653 1.00 0.00 N ATOM 496 CA ILE A 34 -4.092 5.486 -1.357 1.00 0.00 C ATOM 497 C ILE A 34 -3.498 6.884 -1.488 1.00 0.00 C ATOM 498 O ILE A 34 -3.985 7.838 -0.879 1.00 0.00 O ATOM 499 CB ILE A 34 -3.246 4.673 -0.359 1.00 0.00 C ATOM 500 CG1 ILE A 34 -1.765 4.747 -0.734 1.00 0.00 C ATOM 501 CG2 ILE A 34 -3.717 3.226 -0.323 1.00 0.00 C ATOM 502 CD1 ILE A 34 -0.897 3.776 0.037 1.00 0.00 C ATOM 0 H ILE A 34 -4.016 3.817 -2.622 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.112 5.560 -0.980 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.371 5.101 0.635 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.658 4.549 -1.801 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.405 5.761 -0.560 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.110 2.663 0.386 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.762 3.191 -0.015 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.617 2.786 -1.315 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.140 3.884 -0.280 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.974 3.987 1.104 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.231 2.757 -0.156 1.00 0.00 H new ATOM 514 N HIS A 35 -2.442 7.001 -2.287 1.00 0.00 N ATOM 515 CA HIS A 35 -1.782 8.284 -2.500 1.00 0.00 C ATOM 516 C HIS A 35 -2.662 9.217 -3.326 1.00 0.00 C ATOM 517 O HIS A 35 -3.083 10.273 -2.851 1.00 0.00 O ATOM 518 CB HIS A 35 -0.438 8.080 -3.201 1.00 0.00 C ATOM 519 CG HIS A 35 0.388 6.982 -2.604 1.00 0.00 C ATOM 520 ND1 HIS A 35 0.783 6.970 -1.283 1.00 0.00 N ATOM 521 CD2 HIS A 35 0.891 5.853 -3.156 1.00 0.00 C ATOM 522 CE1 HIS A 35 1.496 5.883 -1.049 1.00 0.00 C ATOM 523 NE2 HIS A 35 1.576 5.188 -2.169 1.00 0.00 N ATOM 0 H HIS A 35 -2.025 6.223 -2.798 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.610 8.742 -1.526 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.616 7.858 -4.253 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.128 9.011 -3.163 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.560 7.688 -0.594 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.775 5.535 -4.181 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.938 5.609 -0.103 1.00 0.00 H new ATOM 531 N THR A 36 -2.937 8.822 -4.565 1.00 0.00 N ATOM 532 CA THR A 36 -3.766 9.623 -5.457 1.00 0.00 C ATOM 533 C THR A 36 -5.236 9.239 -5.335 1.00 0.00 C ATOM 534 O THR A 36 -5.605 8.084 -5.542 1.00 0.00 O ATOM 535 CB THR A 36 -3.325 9.467 -6.924 1.00 0.00 C ATOM 536 OG1 THR A 36 -4.092 10.339 -7.762 1.00 0.00 O ATOM 537 CG2 THR A 36 -3.496 8.029 -7.390 1.00 0.00 C ATOM 0 H THR A 36 -2.597 7.951 -4.974 1.00 0.00 H new ATOM 0 HA THR A 36 -3.640 10.663 -5.157 1.00 0.00 H new ATOM 0 HB THR A 36 -2.270 9.732 -6.993 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.804 10.235 -8.693 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.178 7.943 -8.429 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.889 7.371 -6.769 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.544 7.742 -7.306 1.00 0.00 H new ATOM 545 N GLY A 37 -6.073 10.216 -4.999 1.00 0.00 N ATOM 546 CA GLY A 37 -7.494 9.959 -4.856 1.00 0.00 C ATOM 547 C GLY A 37 -8.275 11.207 -4.497 1.00 0.00 C ATOM 548 O GLY A 37 -7.990 12.292 -5.002 1.00 0.00 O ATOM 0 H GLY A 37 -5.792 11.181 -4.823 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.881 9.547 -5.788 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.648 9.204 -4.085 1.00 0.00 H new ATOM 552 N GLU A 38 -9.265 11.053 -3.623 1.00 0.00 N ATOM 553 CA GLU A 38 -10.092 12.177 -3.200 1.00 0.00 C ATOM 554 C GLU A 38 -10.256 12.190 -1.682 1.00 0.00 C ATOM 555 O GLU A 38 -11.189 11.595 -1.142 1.00 0.00 O ATOM 556 CB GLU A 38 -11.465 12.112 -3.872 1.00 0.00 C ATOM 557 CG GLU A 38 -12.148 13.463 -3.994 1.00 0.00 C ATOM 558 CD GLU A 38 -13.643 13.343 -4.217 1.00 0.00 C ATOM 559 OE1 GLU A 38 -14.044 12.760 -5.246 1.00 0.00 O ATOM 560 OE2 GLU A 38 -14.412 13.832 -3.363 1.00 0.00 O ATOM 0 H GLU A 38 -9.514 10.161 -3.194 1.00 0.00 H new ATOM 0 HA GLU A 38 -9.592 13.097 -3.503 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -11.353 11.680 -4.866 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -12.107 11.440 -3.303 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -11.965 14.042 -3.089 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -11.704 14.017 -4.821 1.00 0.00 H new ATOM 567 N LYS A 39 -9.343 12.872 -1.000 1.00 0.00 N ATOM 568 CA LYS A 39 -9.385 12.965 0.454 1.00 0.00 C ATOM 569 C LYS A 39 -10.035 14.272 0.898 1.00 0.00 C ATOM 570 O LYS A 39 -9.862 15.321 0.277 1.00 0.00 O ATOM 571 CB LYS A 39 -7.972 12.863 1.034 1.00 0.00 C ATOM 572 CG LYS A 39 -7.058 14.000 0.610 1.00 0.00 C ATOM 573 CD LYS A 39 -5.680 13.871 1.238 1.00 0.00 C ATOM 574 CE LYS A 39 -4.756 14.992 0.788 1.00 0.00 C ATOM 575 NZ LYS A 39 -5.216 16.321 1.277 1.00 0.00 N ATOM 0 H LYS A 39 -8.564 13.369 -1.432 1.00 0.00 H new ATOM 0 HA LYS A 39 -9.985 12.136 0.828 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -8.035 12.845 2.122 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -7.529 11.917 0.725 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -6.965 14.008 -0.476 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -7.503 14.952 0.898 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -5.771 13.887 2.324 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.245 12.909 0.968 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -3.747 14.800 1.154 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -4.703 15.004 -0.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -4.393 16.938 1.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -5.845 16.753 0.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -5.732 16.202 2.172 1.00 0.00 H new ATOM 589 N PRO A 40 -10.800 14.210 1.998 1.00 0.00 N ATOM 590 CA PRO A 40 -11.489 15.380 2.550 1.00 0.00 C ATOM 591 C PRO A 40 -10.522 16.388 3.160 1.00 0.00 C ATOM 592 O PRO A 40 -10.573 17.578 2.850 1.00 0.00 O ATOM 593 CB PRO A 40 -12.392 14.783 3.631 1.00 0.00 C ATOM 594 CG PRO A 40 -11.718 13.515 4.030 1.00 0.00 C ATOM 595 CD PRO A 40 -11.051 12.993 2.788 1.00 0.00 C ATOM 0 HA PRO A 40 -12.029 15.934 1.783 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -12.495 15.460 4.479 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -13.395 14.595 3.249 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -10.988 13.693 4.820 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -12.439 12.795 4.418 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -10.125 12.467 3.020 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -11.691 12.291 2.253 1.00 0.00 H new ATOM 603 N SER A 41 -9.640 15.904 4.029 1.00 0.00 N ATOM 604 CA SER A 41 -8.663 16.764 4.686 1.00 0.00 C ATOM 605 C SER A 41 -7.346 16.024 4.900 1.00 0.00 C ATOM 606 O SER A 41 -7.332 14.862 5.303 1.00 0.00 O ATOM 607 CB SER A 41 -9.207 17.258 6.028 1.00 0.00 C ATOM 608 OG SER A 41 -8.629 18.501 6.386 1.00 0.00 O ATOM 0 H SER A 41 -9.582 14.921 4.294 1.00 0.00 H new ATOM 0 HA SER A 41 -8.478 17.622 4.039 1.00 0.00 H new ATOM 0 HB2 SER A 41 -10.291 17.361 5.969 1.00 0.00 H new ATOM 0 HB3 SER A 41 -8.998 16.520 6.802 1.00 0.00 H new ATOM 0 HG SER A 41 -8.994 18.796 7.246 1.00 0.00 H new ATOM 614 N GLY A 42 -6.239 16.708 4.628 1.00 0.00 N ATOM 615 CA GLY A 42 -4.931 16.102 4.796 1.00 0.00 C ATOM 616 C GLY A 42 -3.826 17.131 4.925 1.00 0.00 C ATOM 617 O GLY A 42 -3.871 18.201 4.316 1.00 0.00 O ATOM 0 H GLY A 42 -6.225 17.672 4.294 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -4.939 15.469 5.683 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -4.722 15.454 3.944 1.00 0.00 H new ATOM 621 N PRO A 43 -2.806 16.813 5.735 1.00 0.00 N ATOM 622 CA PRO A 43 -1.666 17.706 5.962 1.00 0.00 C ATOM 623 C PRO A 43 -0.776 17.833 4.731 1.00 0.00 C ATOM 624 O PRO A 43 -0.062 18.823 4.569 1.00 0.00 O ATOM 625 CB PRO A 43 -0.905 17.027 7.104 1.00 0.00 C ATOM 626 CG PRO A 43 -1.272 15.587 6.999 1.00 0.00 C ATOM 627 CD PRO A 43 -2.687 15.555 6.492 1.00 0.00 C ATOM 0 HA PRO A 43 -1.984 18.723 6.189 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.171 17.170 7.003 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -1.192 17.439 8.071 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.602 15.062 6.318 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -1.193 15.093 7.967 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.868 14.686 5.859 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -3.406 15.508 7.310 1.00 0.00 H new ATOM 635 N SER A 44 -0.824 16.826 3.864 1.00 0.00 N ATOM 636 CA SER A 44 -0.019 16.825 2.649 1.00 0.00 C ATOM 637 C SER A 44 1.359 17.425 2.909 1.00 0.00 C ATOM 638 O SER A 44 1.910 18.132 2.065 1.00 0.00 O ATOM 639 CB SER A 44 -0.728 17.608 1.541 1.00 0.00 C ATOM 640 OG SER A 44 -0.136 17.354 0.279 1.00 0.00 O ATOM 0 H SER A 44 -1.412 16.001 3.981 1.00 0.00 H new ATOM 0 HA SER A 44 0.109 15.791 2.329 1.00 0.00 H new ATOM 0 HB2 SER A 44 -1.782 17.332 1.514 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.683 18.675 1.759 1.00 0.00 H new ATOM 0 HG SER A 44 0.822 17.556 0.320 1.00 0.00 H new ATOM 646 N SER A 45 1.911 17.139 4.084 1.00 0.00 N ATOM 647 CA SER A 45 3.223 17.653 4.459 1.00 0.00 C ATOM 648 C SER A 45 4.120 16.530 4.970 1.00 0.00 C ATOM 649 O SER A 45 3.639 15.520 5.482 1.00 0.00 O ATOM 650 CB SER A 45 3.082 18.737 5.529 1.00 0.00 C ATOM 651 OG SER A 45 4.343 19.074 6.082 1.00 0.00 O ATOM 0 H SER A 45 1.469 16.554 4.793 1.00 0.00 H new ATOM 0 HA SER A 45 3.684 18.087 3.572 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.623 19.625 5.094 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.416 18.389 6.319 1.00 0.00 H new ATOM 0 HG SER A 45 4.227 19.770 6.762 1.00 0.00 H new ATOM 657 N GLY A 46 5.429 16.715 4.827 1.00 0.00 N ATOM 658 CA GLY A 46 6.374 15.711 5.279 1.00 0.00 C ATOM 659 C GLY A 46 7.530 16.310 6.056 1.00 0.00 C ATOM 660 O GLY A 46 8.046 17.351 5.654 1.00 0.00 O ATOM 0 H GLY A 46 5.852 17.542 4.406 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.856 14.985 5.906 1.00 0.00 H new ATOM 0 HA3 GLY A 46 6.762 15.168 4.417 1.00 0.00 H new TER 664 GLY A 46 HETATM 665 ZN ZN A 201 2.523 3.316 -2.060 1.00 0.00 ZN