USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 297 hydrogens (2 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 Single : A 1 TYR N :NH3+ 145:sc= 0.0347 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -167:sc= 2.5 (180deg=2.12) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 1.15 K(o=1.2,f=-0.04) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 77:sc= 1.27 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=-0.0019) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 32 THR OG1 : rot -58:sc= 1.25 USER MOD Single : A 34 GLN : amide:sc= -1.02 K(o=-1,f=-1.8!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 34.696 1.293 -12.960 1.00 0.00 N ATOM 2 CA TYR A 1 33.983 1.534 -11.686 1.00 0.00 C ATOM 3 C TYR A 1 34.734 0.884 -10.533 1.00 0.00 C ATOM 4 O TYR A 1 35.339 -0.174 -10.703 1.00 0.00 O ATOM 5 CB TYR A 1 32.563 0.962 -11.750 1.00 0.00 C ATOM 6 CG TYR A 1 31.567 1.870 -12.432 1.00 0.00 C ATOM 7 CD1 TYR A 1 31.746 3.247 -12.454 1.00 0.00 C ATOM 8 CD2 TYR A 1 30.437 1.345 -13.047 1.00 0.00 C ATOM 9 CE1 TYR A 1 30.833 4.077 -13.082 1.00 0.00 C ATOM 10 CE2 TYR A 1 29.522 2.164 -13.676 1.00 0.00 C ATOM 11 CZ TYR A 1 29.720 3.530 -13.689 1.00 0.00 C ATOM 12 OH TYR A 1 28.810 4.344 -14.321 1.00 0.00 O ATOM 0 H1 TYR A 1 34.005 1.177 -13.728 1.00 0.00 H new ATOM 0 H2 TYR A 1 35.314 2.102 -13.170 1.00 0.00 H new ATOM 0 H3 TYR A 1 35.271 0.430 -12.878 1.00 0.00 H new ATOM 0 HA TYR A 1 33.929 2.611 -11.524 1.00 0.00 H new ATOM 0 HB2 TYR A 1 32.590 0.008 -12.276 1.00 0.00 H new ATOM 0 HB3 TYR A 1 32.218 0.757 -10.736 1.00 0.00 H new ATOM 0 HD1 TYR A 1 32.612 3.678 -11.973 1.00 0.00 H new ATOM 0 HD2 TYR A 1 30.272 0.278 -13.032 1.00 0.00 H new ATOM 0 HE1 TYR A 1 30.990 5.145 -13.097 1.00 0.00 H new ATOM 0 HE2 TYR A 1 28.654 1.738 -14.157 1.00 0.00 H new ATOM 0 HH TYR A 1 28.088 3.798 -14.696 1.00 0.00 H new ATOM 24 N PRO A 2 34.719 1.517 -9.351 1.00 0.00 N ATOM 25 CA PRO A 2 35.296 0.935 -8.141 1.00 0.00 C ATOM 26 C PRO A 2 34.375 -0.122 -7.531 1.00 0.00 C ATOM 27 O PRO A 2 33.508 -0.668 -8.219 1.00 0.00 O ATOM 28 CB PRO A 2 35.435 2.137 -7.206 1.00 0.00 C ATOM 29 CG PRO A 2 34.355 3.070 -7.627 1.00 0.00 C ATOM 30 CD PRO A 2 34.156 2.855 -9.106 1.00 0.00 C ATOM 0 HA PRO A 2 36.239 0.422 -8.331 1.00 0.00 H new ATOM 0 HB2 PRO A 2 35.320 1.843 -6.163 1.00 0.00 H new ATOM 0 HB3 PRO A 2 36.417 2.600 -7.300 1.00 0.00 H new ATOM 0 HG2 PRO A 2 33.434 2.870 -7.079 1.00 0.00 H new ATOM 0 HG3 PRO A 2 34.632 4.103 -7.419 1.00 0.00 H new ATOM 0 HD2 PRO A 2 33.101 2.900 -9.377 1.00 0.00 H new ATOM 0 HD3 PRO A 2 34.669 3.617 -9.693 1.00 0.00 H new ATOM 38 N ILE A 3 34.562 -0.401 -6.245 1.00 0.00 N ATOM 39 CA ILE A 3 33.730 -1.367 -5.539 1.00 0.00 C ATOM 40 C ILE A 3 32.257 -0.973 -5.607 1.00 0.00 C ATOM 41 O ILE A 3 31.416 -1.788 -5.986 1.00 0.00 O ATOM 42 CB ILE A 3 34.166 -1.529 -4.053 1.00 0.00 C ATOM 43 CG1 ILE A 3 32.951 -1.705 -3.133 1.00 0.00 C ATOM 44 CG2 ILE A 3 34.999 -0.340 -3.593 1.00 0.00 C ATOM 45 CD1 ILE A 3 32.620 -3.152 -2.833 1.00 0.00 C ATOM 0 H ILE A 3 35.285 0.030 -5.669 1.00 0.00 H new ATOM 0 HA ILE A 3 33.864 -2.326 -6.039 1.00 0.00 H new ATOM 0 HB ILE A 3 34.779 -2.428 -3.992 1.00 0.00 H new ATOM 0 HG12 ILE A 3 33.138 -1.182 -2.195 1.00 0.00 H new ATOM 0 HG13 ILE A 3 32.085 -1.231 -3.595 1.00 0.00 H new ATOM 0 HG21 ILE A 3 35.289 -0.480 -2.552 1.00 0.00 H new ATOM 0 HG22 ILE A 3 35.893 -0.261 -4.212 1.00 0.00 H new ATOM 0 HG23 ILE A 3 34.412 0.573 -3.686 1.00 0.00 H new ATOM 0 HD11 ILE A 3 31.750 -3.198 -2.177 1.00 0.00 H new ATOM 0 HD12 ILE A 3 32.401 -3.676 -3.764 1.00 0.00 H new ATOM 0 HD13 ILE A 3 33.470 -3.625 -2.342 1.00 0.00 H new ATOM 57 N LYS A 4 31.982 0.296 -5.273 1.00 0.00 N ATOM 58 CA LYS A 4 30.616 0.841 -5.170 1.00 0.00 C ATOM 59 C LYS A 4 29.613 -0.199 -4.661 1.00 0.00 C ATOM 60 O LYS A 4 28.925 -0.852 -5.445 1.00 0.00 O ATOM 61 CB LYS A 4 30.140 1.439 -6.504 1.00 0.00 C ATOM 62 CG LYS A 4 30.582 0.683 -7.748 1.00 0.00 C ATOM 63 CD LYS A 4 29.393 0.121 -8.512 1.00 0.00 C ATOM 64 CE LYS A 4 29.645 -1.308 -8.964 1.00 0.00 C ATOM 65 NZ LYS A 4 29.462 -2.288 -7.860 1.00 0.00 N ATOM 0 H LYS A 4 32.708 0.982 -5.064 1.00 0.00 H new ATOM 0 HA LYS A 4 30.662 1.643 -4.434 1.00 0.00 H new ATOM 0 HB2 LYS A 4 29.051 1.486 -6.495 1.00 0.00 H new ATOM 0 HB3 LYS A 4 30.502 2.465 -6.574 1.00 0.00 H new ATOM 0 HG2 LYS A 4 31.150 1.349 -8.397 1.00 0.00 H new ATOM 0 HG3 LYS A 4 31.249 -0.130 -7.463 1.00 0.00 H new ATOM 0 HD2 LYS A 4 28.506 0.152 -7.880 1.00 0.00 H new ATOM 0 HD3 LYS A 4 29.188 0.747 -9.380 1.00 0.00 H new ATOM 0 HE2 LYS A 4 28.967 -1.553 -9.781 1.00 0.00 H new ATOM 0 HE3 LYS A 4 30.659 -1.390 -9.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 29.851 -3.209 -8.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 29.958 -1.951 -7.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 28.448 -2.390 -7.651 1.00 0.00 H new ATOM 79 N PRO A 5 29.514 -0.362 -3.336 1.00 0.00 N ATOM 80 CA PRO A 5 28.667 -1.391 -2.738 1.00 0.00 C ATOM 81 C PRO A 5 27.179 -1.067 -2.849 1.00 0.00 C ATOM 82 O PRO A 5 26.680 -0.135 -2.212 1.00 0.00 O ATOM 83 CB PRO A 5 29.111 -1.409 -1.274 1.00 0.00 C ATOM 84 CG PRO A 5 29.615 -0.033 -1.016 1.00 0.00 C ATOM 85 CD PRO A 5 30.205 0.448 -2.316 1.00 0.00 C ATOM 0 HA PRO A 5 28.778 -2.351 -3.242 1.00 0.00 H new ATOM 0 HB2 PRO A 5 28.282 -1.658 -0.612 1.00 0.00 H new ATOM 0 HB3 PRO A 5 29.889 -2.154 -1.105 1.00 0.00 H new ATOM 0 HG2 PRO A 5 28.808 0.622 -0.689 1.00 0.00 H new ATOM 0 HG3 PRO A 5 30.365 -0.035 -0.225 1.00 0.00 H new ATOM 0 HD2 PRO A 5 30.030 1.513 -2.465 1.00 0.00 H new ATOM 0 HD3 PRO A 5 31.284 0.295 -2.347 1.00 0.00 H new ATOM 93 N GLU A 6 26.486 -1.822 -3.686 1.00 0.00 N ATOM 94 CA GLU A 6 25.040 -1.737 -3.769 1.00 0.00 C ATOM 95 C GLU A 6 24.424 -2.619 -2.694 1.00 0.00 C ATOM 96 O GLU A 6 25.144 -3.227 -1.899 1.00 0.00 O ATOM 97 CB GLU A 6 24.555 -2.170 -5.155 1.00 0.00 C ATOM 98 CG GLU A 6 25.286 -1.486 -6.299 1.00 0.00 C ATOM 99 CD GLU A 6 25.830 -2.475 -7.305 1.00 0.00 C ATOM 100 OE1 GLU A 6 25.077 -2.872 -8.216 1.00 0.00 O ATOM 101 OE2 GLU A 6 27.010 -2.857 -7.186 1.00 0.00 O ATOM 0 H GLU A 6 26.905 -2.503 -4.319 1.00 0.00 H new ATOM 0 HA GLU A 6 24.732 -0.704 -3.611 1.00 0.00 H new ATOM 0 HB2 GLU A 6 24.676 -3.249 -5.252 1.00 0.00 H new ATOM 0 HB3 GLU A 6 23.489 -1.960 -5.239 1.00 0.00 H new ATOM 0 HG2 GLU A 6 24.607 -0.797 -6.801 1.00 0.00 H new ATOM 0 HG3 GLU A 6 26.106 -0.890 -5.899 1.00 0.00 H new ATOM 108 N ALA A 7 23.103 -2.692 -2.660 1.00 0.00 N ATOM 109 CA ALA A 7 22.426 -3.546 -1.701 1.00 0.00 C ATOM 110 C ALA A 7 22.757 -5.011 -1.974 1.00 0.00 C ATOM 111 O ALA A 7 22.929 -5.408 -3.124 1.00 0.00 O ATOM 112 CB ALA A 7 20.929 -3.307 -1.738 1.00 0.00 C ATOM 0 H ALA A 7 22.483 -2.173 -3.282 1.00 0.00 H new ATOM 0 HA ALA A 7 22.778 -3.298 -0.700 1.00 0.00 H new ATOM 0 HB1 ALA A 7 20.439 -3.956 -1.012 1.00 0.00 H new ATOM 0 HB2 ALA A 7 20.721 -2.266 -1.492 1.00 0.00 H new ATOM 0 HB3 ALA A 7 20.550 -3.527 -2.736 1.00 0.00 H new ATOM 118 N PRO A 8 22.845 -5.833 -0.917 1.00 0.00 N ATOM 119 CA PRO A 8 23.299 -7.229 -1.022 1.00 0.00 C ATOM 120 C PRO A 8 22.276 -8.163 -1.673 1.00 0.00 C ATOM 121 O PRO A 8 22.372 -9.385 -1.554 1.00 0.00 O ATOM 122 CB PRO A 8 23.530 -7.626 0.437 1.00 0.00 C ATOM 123 CG PRO A 8 22.599 -6.765 1.218 1.00 0.00 C ATOM 124 CD PRO A 8 22.516 -5.463 0.473 1.00 0.00 C ATOM 0 HA PRO A 8 24.178 -7.313 -1.661 1.00 0.00 H new ATOM 0 HB2 PRO A 8 23.319 -8.683 0.597 1.00 0.00 H new ATOM 0 HB3 PRO A 8 24.566 -7.459 0.733 1.00 0.00 H new ATOM 0 HG2 PRO A 8 21.617 -7.229 1.303 1.00 0.00 H new ATOM 0 HG3 PRO A 8 22.968 -6.611 2.232 1.00 0.00 H new ATOM 0 HD2 PRO A 8 21.521 -5.023 0.545 1.00 0.00 H new ATOM 0 HD3 PRO A 8 23.218 -4.730 0.869 1.00 0.00 H new ATOM 132 N GLY A 9 21.281 -7.584 -2.333 1.00 0.00 N ATOM 133 CA GLY A 9 20.286 -8.369 -3.040 1.00 0.00 C ATOM 134 C GLY A 9 19.275 -8.959 -2.088 1.00 0.00 C ATOM 135 O GLY A 9 18.431 -9.772 -2.477 1.00 0.00 O ATOM 0 H GLY A 9 21.144 -6.575 -2.392 1.00 0.00 H new ATOM 0 HA2 GLY A 9 19.777 -7.741 -3.771 1.00 0.00 H new ATOM 0 HA3 GLY A 9 20.777 -9.169 -3.594 1.00 0.00 H new ATOM 139 N GLU A 10 19.397 -8.555 -0.825 1.00 0.00 N ATOM 140 CA GLU A 10 18.530 -9.010 0.257 1.00 0.00 C ATOM 141 C GLU A 10 18.638 -10.521 0.481 1.00 0.00 C ATOM 142 O GLU A 10 17.871 -11.099 1.252 1.00 0.00 O ATOM 143 CB GLU A 10 17.079 -8.611 -0.015 1.00 0.00 C ATOM 144 CG GLU A 10 16.792 -7.148 0.287 1.00 0.00 C ATOM 145 CD GLU A 10 16.745 -6.287 -0.958 1.00 0.00 C ATOM 146 OE1 GLU A 10 17.817 -5.987 -1.520 1.00 0.00 O ATOM 147 OE2 GLU A 10 15.628 -5.902 -1.369 1.00 0.00 O ATOM 0 H GLU A 10 20.111 -7.893 -0.522 1.00 0.00 H new ATOM 0 HA GLU A 10 18.866 -8.520 1.171 1.00 0.00 H new ATOM 0 HB2 GLU A 10 16.844 -8.812 -1.060 1.00 0.00 H new ATOM 0 HB3 GLU A 10 16.419 -9.236 0.586 1.00 0.00 H new ATOM 0 HG2 GLU A 10 15.840 -7.071 0.812 1.00 0.00 H new ATOM 0 HG3 GLU A 10 17.559 -6.764 0.959 1.00 0.00 H new ATOM 154 N ASP A 11 19.600 -11.151 -0.184 1.00 0.00 N ATOM 155 CA ASP A 11 19.812 -12.590 -0.058 1.00 0.00 C ATOM 156 C ASP A 11 21.156 -12.867 0.604 1.00 0.00 C ATOM 157 O ASP A 11 21.541 -14.015 0.824 1.00 0.00 O ATOM 158 CB ASP A 11 19.757 -13.262 -1.437 1.00 0.00 C ATOM 159 CG ASP A 11 19.496 -14.753 -1.345 1.00 0.00 C ATOM 160 OD1 ASP A 11 18.835 -15.188 -0.382 1.00 0.00 O ATOM 161 OD2 ASP A 11 19.943 -15.498 -2.245 1.00 0.00 O ATOM 0 H ASP A 11 20.249 -10.686 -0.819 1.00 0.00 H new ATOM 0 HA ASP A 11 19.019 -13.004 0.564 1.00 0.00 H new ATOM 0 HB2 ASP A 11 18.974 -12.795 -2.034 1.00 0.00 H new ATOM 0 HB3 ASP A 11 20.699 -13.093 -1.958 1.00 0.00 H new ATOM 166 N ALA A 12 21.868 -11.794 0.911 1.00 0.00 N ATOM 167 CA ALA A 12 23.178 -11.884 1.529 1.00 0.00 C ATOM 168 C ALA A 12 23.113 -11.413 2.973 1.00 0.00 C ATOM 169 O ALA A 12 23.003 -10.215 3.239 1.00 0.00 O ATOM 170 CB ALA A 12 24.171 -11.056 0.732 1.00 0.00 C ATOM 0 H ALA A 12 21.553 -10.839 0.739 1.00 0.00 H new ATOM 0 HA ALA A 12 23.508 -12.923 1.530 1.00 0.00 H new ATOM 0 HB1 ALA A 12 25.155 -11.123 1.195 1.00 0.00 H new ATOM 0 HB2 ALA A 12 24.224 -11.435 -0.289 1.00 0.00 H new ATOM 0 HB3 ALA A 12 23.847 -10.015 0.717 1.00 0.00 H new ATOM 176 N SER A 13 23.159 -12.360 3.896 1.00 0.00 N ATOM 177 CA SER A 13 23.030 -12.054 5.316 1.00 0.00 C ATOM 178 C SER A 13 24.354 -12.182 6.095 1.00 0.00 C ATOM 179 O SER A 13 24.685 -11.290 6.875 1.00 0.00 O ATOM 180 CB SER A 13 21.954 -12.939 5.952 1.00 0.00 C ATOM 181 OG SER A 13 21.033 -13.401 4.978 1.00 0.00 O ATOM 0 H SER A 13 23.285 -13.351 3.689 1.00 0.00 H new ATOM 0 HA SER A 13 22.736 -11.006 5.380 1.00 0.00 H new ATOM 0 HB2 SER A 13 22.423 -13.790 6.446 1.00 0.00 H new ATOM 0 HB3 SER A 13 21.424 -12.377 6.721 1.00 0.00 H new ATOM 0 HG SER A 13 20.357 -13.965 5.408 1.00 0.00 H new ATOM 187 N PRO A 14 25.133 -13.278 5.931 1.00 0.00 N ATOM 188 CA PRO A 14 26.336 -13.498 6.727 1.00 0.00 C ATOM 189 C PRO A 14 27.577 -12.797 6.169 1.00 0.00 C ATOM 190 O PRO A 14 27.636 -11.568 6.124 1.00 0.00 O ATOM 191 CB PRO A 14 26.512 -15.026 6.700 1.00 0.00 C ATOM 192 CG PRO A 14 25.435 -15.559 5.805 1.00 0.00 C ATOM 193 CD PRO A 14 24.918 -14.393 5.014 1.00 0.00 C ATOM 0 HA PRO A 14 26.227 -13.083 7.729 1.00 0.00 H new ATOM 0 HB2 PRO A 14 27.499 -15.297 6.324 1.00 0.00 H new ATOM 0 HB3 PRO A 14 26.427 -15.445 7.703 1.00 0.00 H new ATOM 0 HG2 PRO A 14 25.828 -16.332 5.144 1.00 0.00 H new ATOM 0 HG3 PRO A 14 24.636 -16.015 6.390 1.00 0.00 H new ATOM 0 HD2 PRO A 14 25.463 -14.262 4.079 1.00 0.00 H new ATOM 0 HD3 PRO A 14 23.866 -14.511 4.756 1.00 0.00 H new ATOM 201 N GLU A 15 28.559 -13.585 5.735 1.00 0.00 N ATOM 202 CA GLU A 15 29.855 -13.052 5.311 1.00 0.00 C ATOM 203 C GLU A 15 29.714 -12.159 4.086 1.00 0.00 C ATOM 204 O GLU A 15 30.514 -11.259 3.865 1.00 0.00 O ATOM 205 CB GLU A 15 30.821 -14.198 5.017 1.00 0.00 C ATOM 206 CG GLU A 15 31.859 -14.403 6.106 1.00 0.00 C ATOM 207 CD GLU A 15 33.105 -13.575 5.881 1.00 0.00 C ATOM 208 OE1 GLU A 15 32.987 -12.351 5.678 1.00 0.00 O ATOM 209 OE2 GLU A 15 34.213 -14.148 5.896 1.00 0.00 O ATOM 0 H GLU A 15 28.482 -14.600 5.667 1.00 0.00 H new ATOM 0 HA GLU A 15 30.252 -12.445 6.125 1.00 0.00 H new ATOM 0 HB2 GLU A 15 30.253 -15.119 4.888 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.329 -14.003 4.073 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.424 -14.144 7.071 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.131 -15.458 6.151 1.00 0.00 H new ATOM 216 N GLU A 16 28.687 -12.420 3.303 1.00 0.00 N ATOM 217 CA GLU A 16 28.375 -11.619 2.136 1.00 0.00 C ATOM 218 C GLU A 16 27.959 -10.221 2.564 1.00 0.00 C ATOM 219 O GLU A 16 28.393 -9.223 1.978 1.00 0.00 O ATOM 220 CB GLU A 16 27.249 -12.279 1.343 1.00 0.00 C ATOM 221 CG GLU A 16 27.660 -13.568 0.651 1.00 0.00 C ATOM 222 CD GLU A 16 27.603 -14.783 1.559 1.00 0.00 C ATOM 223 OE1 GLU A 16 27.279 -14.633 2.757 1.00 0.00 O ATOM 224 OE2 GLU A 16 27.893 -15.894 1.073 1.00 0.00 O ATOM 0 H GLU A 16 28.043 -13.196 3.458 1.00 0.00 H new ATOM 0 HA GLU A 16 29.260 -11.547 1.505 1.00 0.00 H new ATOM 0 HB2 GLU A 16 26.417 -12.488 2.016 1.00 0.00 H new ATOM 0 HB3 GLU A 16 26.884 -11.576 0.594 1.00 0.00 H new ATOM 0 HG2 GLU A 16 27.010 -13.734 -0.208 1.00 0.00 H new ATOM 0 HG3 GLU A 16 28.674 -13.458 0.266 1.00 0.00 H new ATOM 231 N LEU A 17 27.136 -10.151 3.608 1.00 0.00 N ATOM 232 CA LEU A 17 26.710 -8.868 4.134 1.00 0.00 C ATOM 233 C LEU A 17 27.878 -8.230 4.857 1.00 0.00 C ATOM 234 O LEU A 17 28.086 -7.032 4.765 1.00 0.00 O ATOM 235 CB LEU A 17 25.514 -9.022 5.075 1.00 0.00 C ATOM 236 CG LEU A 17 24.941 -7.712 5.620 1.00 0.00 C ATOM 237 CD1 LEU A 17 23.565 -7.442 5.030 1.00 0.00 C ATOM 238 CD2 LEU A 17 24.868 -7.757 7.139 1.00 0.00 C ATOM 0 H LEU A 17 26.757 -10.961 4.098 1.00 0.00 H new ATOM 0 HA LEU A 17 26.390 -8.231 3.309 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.723 -9.554 4.547 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.812 -9.647 5.916 1.00 0.00 H new ATOM 0 HG LEU A 17 25.605 -6.898 5.328 1.00 0.00 H new ATOM 0 HD11 LEU A 17 23.175 -6.506 5.430 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.642 -7.369 3.945 1.00 0.00 H new ATOM 0 HD13 LEU A 17 22.891 -8.257 5.291 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.458 -6.818 7.512 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.225 -8.581 7.448 1.00 0.00 H new ATOM 0 HD23 LEU A 17 25.868 -7.904 7.547 1.00 0.00 H new ATOM 250 N ASN A 18 28.647 -9.062 5.554 1.00 0.00 N ATOM 251 CA ASN A 18 29.856 -8.623 6.236 1.00 0.00 C ATOM 252 C ASN A 18 30.826 -7.982 5.248 1.00 0.00 C ATOM 253 O ASN A 18 31.396 -6.920 5.521 1.00 0.00 O ATOM 254 CB ASN A 18 30.528 -9.813 6.928 1.00 0.00 C ATOM 255 CG ASN A 18 31.820 -9.434 7.623 1.00 0.00 C ATOM 256 OD1 ASN A 18 31.865 -8.474 8.395 1.00 0.00 O ATOM 257 ND2 ASN A 18 32.876 -10.186 7.358 1.00 0.00 N ATOM 0 H ASN A 18 28.448 -10.057 5.660 1.00 0.00 H new ATOM 0 HA ASN A 18 29.581 -7.881 6.985 1.00 0.00 H new ATOM 0 HB2 ASN A 18 29.840 -10.239 7.658 1.00 0.00 H new ATOM 0 HB3 ASN A 18 30.732 -10.589 6.190 1.00 0.00 H new ATOM 0 HD21 ASN A 18 33.772 -9.980 7.799 1.00 0.00 H new ATOM 0 HD22 ASN A 18 32.794 -10.971 6.712 1.00 0.00 H new ATOM 264 N ARG A 19 30.992 -8.621 4.093 1.00 0.00 N ATOM 265 CA ARG A 19 31.896 -8.116 3.066 1.00 0.00 C ATOM 266 C ARG A 19 31.430 -6.753 2.559 1.00 0.00 C ATOM 267 O ARG A 19 32.181 -5.776 2.600 1.00 0.00 O ATOM 268 CB ARG A 19 31.996 -9.100 1.896 1.00 0.00 C ATOM 269 CG ARG A 19 32.905 -10.296 2.162 1.00 0.00 C ATOM 270 CD ARG A 19 34.088 -9.928 3.047 1.00 0.00 C ATOM 271 NE ARG A 19 34.521 -11.049 3.880 1.00 0.00 N ATOM 272 CZ ARG A 19 35.760 -11.536 3.892 1.00 0.00 C ATOM 273 NH1 ARG A 19 36.698 -10.995 3.124 1.00 0.00 N ATOM 274 NH2 ARG A 19 36.057 -12.564 4.675 1.00 0.00 N ATOM 0 H ARG A 19 30.513 -9.487 3.846 1.00 0.00 H new ATOM 0 HA ARG A 19 32.883 -8.006 3.515 1.00 0.00 H new ATOM 0 HB2 ARG A 19 30.997 -9.463 1.655 1.00 0.00 H new ATOM 0 HB3 ARG A 19 32.362 -8.568 1.018 1.00 0.00 H new ATOM 0 HG2 ARG A 19 32.329 -11.090 2.638 1.00 0.00 H new ATOM 0 HG3 ARG A 19 33.270 -10.691 1.214 1.00 0.00 H new ATOM 0 HD2 ARG A 19 34.919 -9.599 2.423 1.00 0.00 H new ATOM 0 HD3 ARG A 19 33.815 -9.087 3.685 1.00 0.00 H new ATOM 0 HE ARG A 19 33.830 -11.485 4.490 1.00 0.00 H new ATOM 0 HH11 ARG A 19 36.471 -10.204 2.522 1.00 0.00 H new ATOM 0 HH12 ARG A 19 37.646 -11.371 3.136 1.00 0.00 H new ATOM 0 HH21 ARG A 19 35.337 -12.980 5.266 1.00 0.00 H new ATOM 0 HH22 ARG A 19 37.005 -12.939 4.686 1.00 0.00 H new ATOM 288 N TYR A 20 30.185 -6.690 2.097 1.00 0.00 N ATOM 289 CA TYR A 20 29.624 -5.446 1.576 1.00 0.00 C ATOM 290 C TYR A 20 29.550 -4.391 2.681 1.00 0.00 C ATOM 291 O TYR A 20 29.644 -3.194 2.421 1.00 0.00 O ATOM 292 CB TYR A 20 28.244 -5.720 0.940 1.00 0.00 C ATOM 293 CG TYR A 20 27.073 -4.946 1.526 1.00 0.00 C ATOM 294 CD1 TYR A 20 26.465 -5.351 2.710 1.00 0.00 C ATOM 295 CD2 TYR A 20 26.566 -3.820 0.883 1.00 0.00 C ATOM 296 CE1 TYR A 20 25.391 -4.656 3.232 1.00 0.00 C ATOM 297 CE2 TYR A 20 25.492 -3.122 1.403 1.00 0.00 C ATOM 298 CZ TYR A 20 24.912 -3.547 2.577 1.00 0.00 C ATOM 299 OH TYR A 20 23.843 -2.856 3.100 1.00 0.00 O ATOM 0 H TYR A 20 29.545 -7.484 2.072 1.00 0.00 H new ATOM 0 HA TYR A 20 30.276 -5.050 0.797 1.00 0.00 H new ATOM 0 HB2 TYR A 20 28.306 -5.495 -0.125 1.00 0.00 H new ATOM 0 HB3 TYR A 20 28.030 -6.785 1.029 1.00 0.00 H new ATOM 0 HD1 TYR A 20 26.838 -6.222 3.229 1.00 0.00 H new ATOM 0 HD2 TYR A 20 27.020 -3.486 -0.038 1.00 0.00 H new ATOM 0 HE1 TYR A 20 24.929 -4.983 4.152 1.00 0.00 H new ATOM 0 HE2 TYR A 20 25.111 -2.250 0.892 1.00 0.00 H new ATOM 0 HH TYR A 20 23.628 -2.097 2.518 1.00 0.00 H new ATOM 309 N TYR A 21 29.412 -4.864 3.911 1.00 0.00 N ATOM 310 CA TYR A 21 29.333 -4.007 5.087 1.00 0.00 C ATOM 311 C TYR A 21 30.581 -3.158 5.245 1.00 0.00 C ATOM 312 O TYR A 21 30.529 -1.932 5.180 1.00 0.00 O ATOM 313 CB TYR A 21 29.171 -4.873 6.334 1.00 0.00 C ATOM 314 CG TYR A 21 28.254 -4.295 7.371 1.00 0.00 C ATOM 315 CD1 TYR A 21 26.895 -4.540 7.328 1.00 0.00 C ATOM 316 CD2 TYR A 21 28.754 -3.514 8.397 1.00 0.00 C ATOM 317 CE1 TYR A 21 26.048 -4.015 8.280 1.00 0.00 C ATOM 318 CE2 TYR A 21 27.922 -2.984 9.355 1.00 0.00 C ATOM 319 CZ TYR A 21 26.562 -3.238 9.296 1.00 0.00 C ATOM 320 OH TYR A 21 25.717 -2.714 10.249 1.00 0.00 O ATOM 0 H TYR A 21 29.351 -5.860 4.123 1.00 0.00 H new ATOM 0 HA TYR A 21 28.477 -3.345 4.960 1.00 0.00 H new ATOM 0 HB2 TYR A 21 28.793 -5.851 6.036 1.00 0.00 H new ATOM 0 HB3 TYR A 21 30.152 -5.033 6.781 1.00 0.00 H new ATOM 0 HD1 TYR A 21 26.490 -5.152 6.536 1.00 0.00 H new ATOM 0 HD2 TYR A 21 29.815 -3.317 8.447 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.987 -4.211 8.230 1.00 0.00 H new ATOM 0 HE2 TYR A 21 28.327 -2.373 10.149 1.00 0.00 H new ATOM 0 HH TYR A 21 26.237 -2.191 10.895 1.00 0.00 H new ATOM 330 N ALA A 22 31.703 -3.824 5.466 1.00 0.00 N ATOM 331 CA ALA A 22 32.950 -3.135 5.737 1.00 0.00 C ATOM 332 C ALA A 22 33.457 -2.407 4.497 1.00 0.00 C ATOM 333 O ALA A 22 34.102 -1.364 4.603 1.00 0.00 O ATOM 334 CB ALA A 22 33.974 -4.113 6.276 1.00 0.00 C ATOM 0 H ALA A 22 31.774 -4.842 5.463 1.00 0.00 H new ATOM 0 HA ALA A 22 32.775 -2.375 6.498 1.00 0.00 H new ATOM 0 HB1 ALA A 22 34.908 -3.588 6.477 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.602 -4.558 7.199 1.00 0.00 H new ATOM 0 HB3 ALA A 22 34.150 -4.898 5.540 1.00 0.00 H new ATOM 340 N SER A 23 33.142 -2.943 3.322 1.00 0.00 N ATOM 341 CA SER A 23 33.483 -2.277 2.070 1.00 0.00 C ATOM 342 C SER A 23 32.705 -0.969 1.935 1.00 0.00 C ATOM 343 O SER A 23 33.228 0.026 1.438 1.00 0.00 O ATOM 344 CB SER A 23 33.191 -3.188 0.879 1.00 0.00 C ATOM 345 OG SER A 23 33.825 -4.446 1.031 1.00 0.00 O ATOM 0 H SER A 23 32.654 -3.832 3.211 1.00 0.00 H new ATOM 0 HA SER A 23 34.550 -2.052 2.081 1.00 0.00 H new ATOM 0 HB2 SER A 23 32.115 -3.329 0.781 1.00 0.00 H new ATOM 0 HB3 SER A 23 33.535 -2.712 -0.039 1.00 0.00 H new ATOM 0 HG SER A 23 33.322 -4.990 1.672 1.00 0.00 H new ATOM 351 N LEU A 24 31.459 -0.978 2.401 1.00 0.00 N ATOM 352 CA LEU A 24 30.617 0.204 2.404 1.00 0.00 C ATOM 353 C LEU A 24 31.189 1.237 3.354 1.00 0.00 C ATOM 354 O LEU A 24 31.251 2.410 3.031 1.00 0.00 O ATOM 355 CB LEU A 24 29.190 -0.159 2.830 1.00 0.00 C ATOM 356 CG LEU A 24 28.277 1.025 3.137 1.00 0.00 C ATOM 357 CD1 LEU A 24 27.599 1.521 1.867 1.00 0.00 C ATOM 358 CD2 LEU A 24 27.242 0.644 4.185 1.00 0.00 C ATOM 0 H LEU A 24 31.009 -1.808 2.786 1.00 0.00 H new ATOM 0 HA LEU A 24 30.587 0.617 1.396 1.00 0.00 H new ATOM 0 HB2 LEU A 24 28.733 -0.753 2.039 1.00 0.00 H new ATOM 0 HB3 LEU A 24 29.243 -0.794 3.715 1.00 0.00 H new ATOM 0 HG LEU A 24 28.887 1.835 3.537 1.00 0.00 H new ATOM 0 HD11 LEU A 24 26.952 2.365 2.106 1.00 0.00 H new ATOM 0 HD12 LEU A 24 28.357 1.836 1.149 1.00 0.00 H new ATOM 0 HD13 LEU A 24 27.002 0.717 1.436 1.00 0.00 H new ATOM 0 HD21 LEU A 24 26.600 1.501 4.391 1.00 0.00 H new ATOM 0 HD22 LEU A 24 26.636 -0.183 3.814 1.00 0.00 H new ATOM 0 HD23 LEU A 24 27.747 0.341 5.102 1.00 0.00 H new ATOM 370 N ARG A 25 31.622 0.784 4.520 1.00 0.00 N ATOM 371 CA ARG A 25 32.198 1.676 5.516 1.00 0.00 C ATOM 372 C ARG A 25 33.465 2.334 4.980 1.00 0.00 C ATOM 373 O ARG A 25 33.666 3.536 5.144 1.00 0.00 O ATOM 374 CB ARG A 25 32.499 0.912 6.803 1.00 0.00 C ATOM 375 CG ARG A 25 31.259 0.618 7.629 1.00 0.00 C ATOM 376 CD ARG A 25 31.343 -0.747 8.290 1.00 0.00 C ATOM 377 NE ARG A 25 32.002 -0.680 9.594 1.00 0.00 N ATOM 378 CZ ARG A 25 32.276 -1.733 10.358 1.00 0.00 C ATOM 379 NH1 ARG A 25 31.946 -2.961 9.971 1.00 0.00 N ATOM 380 NH2 ARG A 25 32.883 -1.554 11.522 1.00 0.00 N ATOM 0 H ARG A 25 31.586 -0.196 4.801 1.00 0.00 H new ATOM 0 HA ARG A 25 31.472 2.459 5.737 1.00 0.00 H new ATOM 0 HB2 ARG A 25 32.992 -0.027 6.553 1.00 0.00 H new ATOM 0 HB3 ARG A 25 33.200 1.490 7.405 1.00 0.00 H new ATOM 0 HG2 ARG A 25 31.138 1.387 8.392 1.00 0.00 H new ATOM 0 HG3 ARG A 25 30.376 0.661 6.991 1.00 0.00 H new ATOM 0 HD2 ARG A 25 30.339 -1.155 8.411 1.00 0.00 H new ATOM 0 HD3 ARG A 25 31.889 -1.432 7.641 1.00 0.00 H new ATOM 0 HE ARG A 25 32.271 0.240 9.942 1.00 0.00 H new ATOM 0 HH11 ARG A 25 31.476 -3.105 9.077 1.00 0.00 H new ATOM 0 HH12 ARG A 25 32.163 -3.759 10.568 1.00 0.00 H new ATOM 0 HH21 ARG A 25 33.136 -0.614 11.826 1.00 0.00 H new ATOM 0 HH22 ARG A 25 33.097 -2.356 12.114 1.00 0.00 H new ATOM 394 N HIS A 26 34.305 1.542 4.321 1.00 0.00 N ATOM 395 CA HIS A 26 35.550 2.044 3.751 1.00 0.00 C ATOM 396 C HIS A 26 35.266 2.967 2.568 1.00 0.00 C ATOM 397 O HIS A 26 35.768 4.094 2.506 1.00 0.00 O ATOM 398 CB HIS A 26 36.429 0.873 3.300 1.00 0.00 C ATOM 399 CG HIS A 26 37.890 1.069 3.565 1.00 0.00 C ATOM 400 ND1 HIS A 26 38.706 0.079 4.079 1.00 0.00 N ATOM 401 CD2 HIS A 26 38.690 2.146 3.376 1.00 0.00 C ATOM 402 CE1 HIS A 26 39.936 0.542 4.193 1.00 0.00 C ATOM 403 NE2 HIS A 26 39.954 1.792 3.771 1.00 0.00 N ATOM 0 H HIS A 26 34.145 0.546 4.168 1.00 0.00 H new ATOM 0 HA HIS A 26 36.076 2.613 4.517 1.00 0.00 H new ATOM 0 HB2 HIS A 26 36.097 -0.033 3.807 1.00 0.00 H new ATOM 0 HB3 HIS A 26 36.283 0.713 2.232 1.00 0.00 H new ATOM 0 HD2 HIS A 26 38.388 3.107 2.986 1.00 0.00 H new ATOM 0 HE1 HIS A 26 40.785 -0.009 4.569 1.00 0.00 H new ATOM 0 HE2 HIS A 26 40.775 2.397 3.743 1.00 0.00 H new ATOM 412 N TYR A 27 34.445 2.487 1.645 1.00 0.00 N ATOM 413 CA TYR A 27 34.114 3.249 0.450 1.00 0.00 C ATOM 414 C TYR A 27 33.389 4.536 0.814 1.00 0.00 C ATOM 415 O TYR A 27 33.758 5.611 0.348 1.00 0.00 O ATOM 416 CB TYR A 27 33.258 2.419 -0.507 1.00 0.00 C ATOM 417 CG TYR A 27 33.048 3.074 -1.857 1.00 0.00 C ATOM 418 CD1 TYR A 27 34.099 3.224 -2.752 1.00 0.00 C ATOM 419 CD2 TYR A 27 31.796 3.552 -2.227 1.00 0.00 C ATOM 420 CE1 TYR A 27 33.910 3.823 -3.982 1.00 0.00 C ATOM 421 CE2 TYR A 27 31.599 4.153 -3.455 1.00 0.00 C ATOM 422 CZ TYR A 27 32.656 4.290 -4.327 1.00 0.00 C ATOM 423 OH TYR A 27 32.465 4.889 -5.550 1.00 0.00 O ATOM 0 H TYR A 27 33.996 1.573 1.701 1.00 0.00 H new ATOM 0 HA TYR A 27 35.048 3.503 -0.051 1.00 0.00 H new ATOM 0 HB2 TYR A 27 33.730 1.447 -0.653 1.00 0.00 H new ATOM 0 HB3 TYR A 27 32.287 2.236 -0.047 1.00 0.00 H new ATOM 0 HD1 TYR A 27 35.081 2.866 -2.482 1.00 0.00 H new ATOM 0 HD2 TYR A 27 30.965 3.452 -1.544 1.00 0.00 H new ATOM 0 HE1 TYR A 27 34.737 3.926 -4.669 1.00 0.00 H new ATOM 0 HE2 TYR A 27 30.619 4.514 -3.730 1.00 0.00 H new ATOM 0 HH TYR A 27 31.527 5.160 -5.638 1.00 0.00 H new ATOM 433 N LEU A 28 32.370 4.425 1.658 1.00 0.00 N ATOM 434 CA LEU A 28 31.594 5.597 2.070 1.00 0.00 C ATOM 435 C LEU A 28 32.464 6.581 2.847 1.00 0.00 C ATOM 436 O LEU A 28 32.242 7.790 2.784 1.00 0.00 O ATOM 437 CB LEU A 28 30.377 5.194 2.909 1.00 0.00 C ATOM 438 CG LEU A 28 29.037 5.224 2.169 1.00 0.00 C ATOM 439 CD1 LEU A 28 29.103 4.409 0.885 1.00 0.00 C ATOM 440 CD2 LEU A 28 27.922 4.730 3.080 1.00 0.00 C ATOM 0 H LEU A 28 32.061 3.545 2.070 1.00 0.00 H new ATOM 0 HA LEU A 28 31.237 6.086 1.164 1.00 0.00 H new ATOM 0 HB2 LEU A 28 30.539 4.187 3.294 1.00 0.00 H new ATOM 0 HB3 LEU A 28 30.313 5.859 3.770 1.00 0.00 H new ATOM 0 HG LEU A 28 28.819 6.255 1.890 1.00 0.00 H new ATOM 0 HD11 LEU A 28 28.138 4.448 0.380 1.00 0.00 H new ATOM 0 HD12 LEU A 28 29.872 4.821 0.231 1.00 0.00 H new ATOM 0 HD13 LEU A 28 29.347 3.374 1.123 1.00 0.00 H new ATOM 0 HD21 LEU A 28 26.974 4.756 2.542 1.00 0.00 H new ATOM 0 HD22 LEU A 28 28.134 3.707 3.393 1.00 0.00 H new ATOM 0 HD23 LEU A 28 27.858 5.372 3.958 1.00 0.00 H new ATOM 452 N ASN A 29 33.454 6.060 3.573 1.00 0.00 N ATOM 453 CA ASN A 29 34.422 6.906 4.276 1.00 0.00 C ATOM 454 C ASN A 29 35.218 7.747 3.279 1.00 0.00 C ATOM 455 O ASN A 29 35.563 8.897 3.552 1.00 0.00 O ATOM 456 CB ASN A 29 35.370 6.048 5.122 1.00 0.00 C ATOM 457 CG ASN A 29 36.570 6.818 5.642 1.00 0.00 C ATOM 458 OD1 ASN A 29 37.600 6.916 4.971 1.00 0.00 O ATOM 459 ND2 ASN A 29 36.459 7.350 6.848 1.00 0.00 N ATOM 0 H ASN A 29 33.607 5.058 3.690 1.00 0.00 H new ATOM 0 HA ASN A 29 33.875 7.576 4.939 1.00 0.00 H new ATOM 0 HB2 ASN A 29 34.819 5.634 5.966 1.00 0.00 H new ATOM 0 HB3 ASN A 29 35.718 5.206 4.524 1.00 0.00 H new ATOM 0 HD21 ASN A 29 37.242 7.863 7.253 1.00 0.00 H new ATOM 0 HD22 ASN A 29 35.590 7.248 7.373 1.00 0.00 H new ATOM 466 N LEU A 30 35.511 7.168 2.126 1.00 0.00 N ATOM 467 CA LEU A 30 36.176 7.905 1.058 1.00 0.00 C ATOM 468 C LEU A 30 35.200 8.868 0.374 1.00 0.00 C ATOM 469 O LEU A 30 35.587 9.946 -0.075 1.00 0.00 O ATOM 470 CB LEU A 30 36.762 6.940 0.029 1.00 0.00 C ATOM 471 CG LEU A 30 38.285 6.969 -0.089 1.00 0.00 C ATOM 472 CD1 LEU A 30 38.847 5.555 -0.073 1.00 0.00 C ATOM 473 CD2 LEU A 30 38.706 7.702 -1.355 1.00 0.00 C ATOM 0 H LEU A 30 35.301 6.195 1.904 1.00 0.00 H new ATOM 0 HA LEU A 30 36.986 8.486 1.500 1.00 0.00 H new ATOM 0 HB2 LEU A 30 36.452 5.927 0.285 1.00 0.00 H new ATOM 0 HB3 LEU A 30 36.333 7.168 -0.947 1.00 0.00 H new ATOM 0 HG LEU A 30 38.689 7.507 0.768 1.00 0.00 H new ATOM 0 HD11 LEU A 30 39.933 5.594 -0.158 1.00 0.00 H new ATOM 0 HD12 LEU A 30 38.574 5.065 0.862 1.00 0.00 H new ATOM 0 HD13 LEU A 30 38.438 4.991 -0.911 1.00 0.00 H new ATOM 0 HD21 LEU A 30 39.794 7.714 -1.424 1.00 0.00 H new ATOM 0 HD22 LEU A 30 38.293 7.192 -2.225 1.00 0.00 H new ATOM 0 HD23 LEU A 30 38.333 8.726 -1.324 1.00 0.00 H new ATOM 485 N VAL A 31 33.934 8.474 0.315 1.00 0.00 N ATOM 486 CA VAL A 31 32.900 9.274 -0.342 1.00 0.00 C ATOM 487 C VAL A 31 32.537 10.517 0.482 1.00 0.00 C ATOM 488 O VAL A 31 32.017 11.497 -0.055 1.00 0.00 O ATOM 489 CB VAL A 31 31.628 8.425 -0.613 1.00 0.00 C ATOM 490 CG1 VAL A 31 30.498 9.267 -1.192 1.00 0.00 C ATOM 491 CG2 VAL A 31 31.953 7.269 -1.548 1.00 0.00 C ATOM 0 H VAL A 31 33.594 7.600 0.716 1.00 0.00 H new ATOM 0 HA VAL A 31 33.310 9.607 -1.295 1.00 0.00 H new ATOM 0 HB VAL A 31 31.289 8.029 0.344 1.00 0.00 H new ATOM 0 HG11 VAL A 31 29.627 8.636 -1.367 1.00 0.00 H new ATOM 0 HG12 VAL A 31 30.237 10.059 -0.489 1.00 0.00 H new ATOM 0 HG13 VAL A 31 30.820 9.710 -2.134 1.00 0.00 H new ATOM 0 HG21 VAL A 31 31.052 6.683 -1.729 1.00 0.00 H new ATOM 0 HG22 VAL A 31 32.327 7.660 -2.494 1.00 0.00 H new ATOM 0 HG23 VAL A 31 32.713 6.635 -1.092 1.00 0.00 H new ATOM 501 N THR A 32 32.861 10.504 1.774 1.00 0.00 N ATOM 502 CA THR A 32 32.512 11.616 2.660 1.00 0.00 C ATOM 503 C THR A 32 33.394 12.849 2.421 1.00 0.00 C ATOM 504 O THR A 32 33.609 13.658 3.322 1.00 0.00 O ATOM 505 CB THR A 32 32.597 11.207 4.143 1.00 0.00 C ATOM 506 OG1 THR A 32 32.984 9.836 4.254 1.00 0.00 O ATOM 507 CG2 THR A 32 31.261 11.412 4.840 1.00 0.00 C ATOM 0 H THR A 32 33.362 9.741 2.230 1.00 0.00 H new ATOM 0 HA THR A 32 31.482 11.879 2.421 1.00 0.00 H new ATOM 0 HB THR A 32 33.345 11.838 4.624 1.00 0.00 H new ATOM 0 HG1 THR A 32 32.342 9.275 3.771 1.00 0.00 H new ATOM 0 HG21 THR A 32 31.347 11.116 5.886 1.00 0.00 H new ATOM 0 HG22 THR A 32 30.978 12.463 4.782 1.00 0.00 H new ATOM 0 HG23 THR A 32 30.499 10.804 4.352 1.00 0.00 H new ATOM 515 N ARG A 33 33.902 12.983 1.204 1.00 0.00 N ATOM 516 CA ARG A 33 34.639 14.169 0.797 1.00 0.00 C ATOM 517 C ARG A 33 33.678 15.202 0.203 1.00 0.00 C ATOM 518 O ARG A 33 34.100 16.227 -0.326 1.00 0.00 O ATOM 519 CB ARG A 33 35.728 13.797 -0.223 1.00 0.00 C ATOM 520 CG ARG A 33 35.182 13.450 -1.601 1.00 0.00 C ATOM 521 CD ARG A 33 35.873 12.234 -2.196 1.00 0.00 C ATOM 522 NE ARG A 33 35.058 11.594 -3.230 1.00 0.00 N ATOM 523 CZ ARG A 33 35.524 10.700 -4.107 1.00 0.00 C ATOM 524 NH1 ARG A 33 36.807 10.374 -4.116 1.00 0.00 N ATOM 525 NH2 ARG A 33 34.706 10.143 -4.991 1.00 0.00 N ATOM 0 H ARG A 33 33.815 12.275 0.474 1.00 0.00 H new ATOM 0 HA ARG A 33 35.123 14.603 1.672 1.00 0.00 H new ATOM 0 HB2 ARG A 33 36.425 14.630 -0.317 1.00 0.00 H new ATOM 0 HB3 ARG A 33 36.295 12.948 0.158 1.00 0.00 H new ATOM 0 HG2 ARG A 33 34.111 13.260 -1.530 1.00 0.00 H new ATOM 0 HG3 ARG A 33 35.311 14.303 -2.268 1.00 0.00 H new ATOM 0 HD2 ARG A 33 36.831 12.533 -2.622 1.00 0.00 H new ATOM 0 HD3 ARG A 33 36.087 11.515 -1.405 1.00 0.00 H new ATOM 0 HE ARG A 33 34.071 11.847 -3.285 1.00 0.00 H new ATOM 0 HH11 ARG A 33 37.448 10.806 -3.450 1.00 0.00 H new ATOM 0 HH12 ARG A 33 37.155 9.691 -4.789 1.00 0.00 H new ATOM 0 HH21 ARG A 33 33.718 10.397 -5.002 1.00 0.00 H new ATOM 0 HH22 ARG A 33 35.065 9.461 -5.659 1.00 0.00 H new ATOM 539 N GLN A 34 32.379 14.876 0.272 1.00 0.00 N ATOM 540 CA GLN A 34 31.290 15.740 -0.209 1.00 0.00 C ATOM 541 C GLN A 34 31.197 15.736 -1.734 1.00 0.00 C ATOM 542 O GLN A 34 30.209 16.193 -2.311 1.00 0.00 O ATOM 543 CB GLN A 34 31.430 17.169 0.322 1.00 0.00 C ATOM 544 CG GLN A 34 30.300 17.585 1.255 1.00 0.00 C ATOM 545 CD GLN A 34 29.701 16.416 2.028 1.00 0.00 C ATOM 546 OE1 GLN A 34 28.779 15.745 1.557 1.00 0.00 O ATOM 547 NE2 GLN A 34 30.217 16.162 3.221 1.00 0.00 N ATOM 0 H GLN A 34 32.051 13.995 0.668 1.00 0.00 H new ATOM 0 HA GLN A 34 30.361 15.326 0.182 1.00 0.00 H new ATOM 0 HB2 GLN A 34 32.379 17.260 0.851 1.00 0.00 H new ATOM 0 HB3 GLN A 34 31.467 17.859 -0.521 1.00 0.00 H new ATOM 0 HG2 GLN A 34 30.674 18.326 1.961 1.00 0.00 H new ATOM 0 HG3 GLN A 34 29.515 18.068 0.673 1.00 0.00 H new ATOM 0 HE21 GLN A 34 30.979 16.737 3.580 1.00 0.00 H new ATOM 0 HE22 GLN A 34 29.852 15.391 3.781 1.00 0.00 H new ATOM 556 N ARG A 35 32.229 15.226 -2.382 1.00 0.00 N ATOM 557 CA ARG A 35 32.211 15.039 -3.819 1.00 0.00 C ATOM 558 C ARG A 35 31.943 13.574 -4.132 1.00 0.00 C ATOM 559 O ARG A 35 32.641 12.692 -3.630 1.00 0.00 O ATOM 560 CB ARG A 35 33.540 15.478 -4.439 1.00 0.00 C ATOM 561 CG ARG A 35 33.441 16.771 -5.230 1.00 0.00 C ATOM 562 CD ARG A 35 32.959 17.922 -4.357 1.00 0.00 C ATOM 563 NE ARG A 35 34.033 18.867 -4.060 1.00 0.00 N ATOM 564 CZ ARG A 35 34.325 19.931 -4.807 1.00 0.00 C ATOM 565 NH1 ARG A 35 33.597 20.231 -5.876 1.00 0.00 N ATOM 566 NH2 ARG A 35 35.340 20.710 -4.460 1.00 0.00 N ATOM 0 H ARG A 35 33.095 14.933 -1.931 1.00 0.00 H new ATOM 0 HA ARG A 35 31.419 15.654 -4.247 1.00 0.00 H new ATOM 0 HB2 ARG A 35 34.278 15.602 -3.647 1.00 0.00 H new ATOM 0 HB3 ARG A 35 33.905 14.687 -5.094 1.00 0.00 H new ATOM 0 HG2 ARG A 35 34.415 17.016 -5.652 1.00 0.00 H new ATOM 0 HG3 ARG A 35 32.756 16.636 -6.067 1.00 0.00 H new ATOM 0 HD2 ARG A 35 32.145 18.444 -4.861 1.00 0.00 H new ATOM 0 HD3 ARG A 35 32.555 17.526 -3.425 1.00 0.00 H new ATOM 0 HE ARG A 35 34.596 18.701 -3.226 1.00 0.00 H new ATOM 0 HH11 ARG A 35 32.804 19.644 -6.134 1.00 0.00 H new ATOM 0 HH12 ARG A 35 33.831 21.048 -6.439 1.00 0.00 H new ATOM 0 HH21 ARG A 35 35.889 20.492 -3.628 1.00 0.00 H new ATOM 0 HH22 ARG A 35 35.572 21.527 -5.025 1.00 0.00 H new ATOM 580 N TYR A 36 30.929 13.313 -4.939 1.00 0.00 N ATOM 581 CA TYR A 36 30.570 11.946 -5.281 1.00 0.00 C ATOM 582 C TYR A 36 31.440 11.434 -6.420 1.00 0.00 C ATOM 583 O TYR A 36 32.173 10.443 -6.217 1.00 0.00 O ATOM 584 CB TYR A 36 29.089 11.858 -5.659 1.00 0.00 C ATOM 585 CG TYR A 36 28.294 10.941 -4.758 1.00 0.00 C ATOM 586 CD1 TYR A 36 27.974 11.319 -3.458 1.00 0.00 C ATOM 587 CD2 TYR A 36 27.869 9.696 -5.202 1.00 0.00 C ATOM 588 CE1 TYR A 36 27.250 10.480 -2.630 1.00 0.00 C ATOM 589 CE2 TYR A 36 27.147 8.853 -4.381 1.00 0.00 C ATOM 590 CZ TYR A 36 26.839 9.249 -3.096 1.00 0.00 C ATOM 591 OH TYR A 36 26.118 8.408 -2.275 1.00 0.00 O ATOM 0 H TYR A 36 30.341 14.027 -5.369 1.00 0.00 H new ATOM 0 HA TYR A 36 30.741 11.318 -4.407 1.00 0.00 H new ATOM 0 HB2 TYR A 36 28.653 12.856 -5.625 1.00 0.00 H new ATOM 0 HB3 TYR A 36 29.004 11.508 -6.688 1.00 0.00 H new ATOM 0 HD1 TYR A 36 28.296 12.282 -3.090 1.00 0.00 H new ATOM 0 HD2 TYR A 36 28.107 9.382 -6.207 1.00 0.00 H new ATOM 0 HE1 TYR A 36 27.008 10.788 -1.623 1.00 0.00 H new ATOM 0 HE2 TYR A 36 26.825 7.888 -4.743 1.00 0.00 H new ATOM 0 HH TYR A 36 25.907 7.582 -2.758 1.00 0.00 H new HETATM 601 N NH2 A 37 31.395 12.079 -7.575 1.00 0.00 N TER 604 NH2 A 37