USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 293 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+ -149:sc= -0.0202 (180deg=-0.284) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 29:sc= 1.73 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot -73:sc= 0.0443 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HE2:sc= -0.243 K(o=-0.24,f=-1) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0579 X(o=-0.058,f=-0.035) USER MOD Single : A 32 THR OG1 : rot 160:sc= -0.518 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 6.037 -9.220 -1.179 1.00 0.00 N ATOM 2 CA TYR A 1 5.603 -7.810 -1.195 1.00 0.00 C ATOM 3 C TYR A 1 4.667 -7.590 -2.388 1.00 0.00 C ATOM 4 O TYR A 1 5.130 -7.166 -3.443 1.00 0.00 O ATOM 5 CB TYR A 1 6.829 -6.878 -1.218 1.00 0.00 C ATOM 6 CG TYR A 1 7.474 -6.642 0.142 1.00 0.00 C ATOM 7 CD1 TYR A 1 8.038 -7.699 0.890 1.00 0.00 C ATOM 8 CD2 TYR A 1 7.525 -5.332 0.656 1.00 0.00 C ATOM 9 CE1 TYR A 1 8.626 -7.449 2.145 1.00 0.00 C ATOM 10 CE2 TYR A 1 8.114 -5.073 1.909 1.00 0.00 C ATOM 11 CZ TYR A 1 8.668 -6.134 2.655 1.00 0.00 C ATOM 12 OH TYR A 1 9.263 -5.882 3.851 1.00 0.00 O ATOM 0 H1 TYR A 1 6.200 -9.522 -0.197 1.00 0.00 H new ATOM 0 H2 TYR A 1 5.299 -9.815 -1.606 1.00 0.00 H new ATOM 0 H3 TYR A 1 6.918 -9.318 -1.722 1.00 0.00 H new ATOM 0 HA TYR A 1 5.048 -7.570 -0.288 1.00 0.00 H new ATOM 0 HB2 TYR A 1 7.576 -7.299 -1.891 1.00 0.00 H new ATOM 0 HB3 TYR A 1 6.530 -5.916 -1.635 1.00 0.00 H new ATOM 0 HD1 TYR A 1 8.018 -8.705 0.497 1.00 0.00 H new ATOM 0 HD2 TYR A 1 7.108 -4.517 0.083 1.00 0.00 H new ATOM 0 HE1 TYR A 1 9.045 -8.264 2.717 1.00 0.00 H new ATOM 0 HE2 TYR A 1 8.141 -4.066 2.297 1.00 0.00 H new ATOM 0 HH TYR A 1 9.203 -4.924 4.051 1.00 0.00 H new ATOM 24 N PRO A 2 3.374 -7.946 -2.269 1.00 0.00 N ATOM 25 CA PRO A 2 2.403 -7.789 -3.348 1.00 0.00 C ATOM 26 C PRO A 2 2.027 -6.316 -3.507 1.00 0.00 C ATOM 27 O PRO A 2 1.353 -5.770 -2.639 1.00 0.00 O ATOM 28 CB PRO A 2 1.195 -8.648 -2.962 1.00 0.00 C ATOM 29 CG PRO A 2 1.280 -8.787 -1.441 1.00 0.00 C ATOM 30 CD PRO A 2 2.728 -8.461 -1.068 1.00 0.00 C ATOM 0 HA PRO A 2 2.804 -8.109 -4.310 1.00 0.00 H new ATOM 0 HB2 PRO A 2 0.261 -8.174 -3.264 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.231 -9.622 -3.450 1.00 0.00 H new ATOM 0 HG2 PRO A 2 0.587 -8.105 -0.948 1.00 0.00 H new ATOM 0 HG3 PRO A 2 1.014 -9.796 -1.126 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.763 -7.724 -0.266 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.242 -9.351 -0.705 1.00 0.00 H new ATOM 38 N ALA A 3 2.477 -5.686 -4.601 1.00 0.00 N ATOM 39 CA ALA A 3 2.284 -4.266 -4.895 1.00 0.00 C ATOM 40 C ALA A 3 2.658 -3.355 -3.713 1.00 0.00 C ATOM 41 O ALA A 3 1.795 -2.877 -2.982 1.00 0.00 O ATOM 42 CB ALA A 3 0.850 -4.037 -5.397 1.00 0.00 C ATOM 0 H ALA A 3 3.003 -6.171 -5.328 1.00 0.00 H new ATOM 0 HA ALA A 3 2.974 -3.982 -5.689 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.706 -2.979 -5.616 1.00 0.00 H new ATOM 0 HB2 ALA A 3 0.684 -4.621 -6.302 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.142 -4.348 -4.629 1.00 0.00 H new ATOM 48 N LYS A 4 3.952 -3.032 -3.572 1.00 0.00 N ATOM 49 CA LYS A 4 4.436 -2.134 -2.516 1.00 0.00 C ATOM 50 C LYS A 4 5.103 -0.884 -3.121 1.00 0.00 C ATOM 51 O LYS A 4 6.325 -0.743 -3.022 1.00 0.00 O ATOM 52 CB LYS A 4 5.289 -2.943 -1.512 1.00 0.00 C ATOM 53 CG LYS A 4 5.073 -2.475 -0.063 1.00 0.00 C ATOM 54 CD LYS A 4 5.725 -1.134 0.316 1.00 0.00 C ATOM 55 CE LYS A 4 6.949 -1.288 1.229 1.00 0.00 C ATOM 56 NZ LYS A 4 8.209 -1.481 0.471 1.00 0.00 N ATOM 0 H LYS A 4 4.688 -3.384 -4.184 1.00 0.00 H new ATOM 0 HA LYS A 4 3.610 -1.726 -1.933 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.038 -4.001 -1.593 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.343 -2.845 -1.771 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.001 -2.399 0.117 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.455 -3.245 0.607 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.023 -0.613 -0.594 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.986 -0.507 0.814 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.041 -0.403 1.859 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.796 -2.138 1.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.003 -1.579 1.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.136 -2.340 -0.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.373 -0.659 -0.145 1.00 0.00 H new ATOM 70 N PRO A 5 4.320 0.014 -3.759 1.00 0.00 N ATOM 71 CA PRO A 5 4.843 1.267 -4.282 1.00 0.00 C ATOM 72 C PRO A 5 5.224 2.223 -3.145 1.00 0.00 C ATOM 73 O PRO A 5 4.785 2.075 -2.002 1.00 0.00 O ATOM 74 CB PRO A 5 3.745 1.835 -5.192 1.00 0.00 C ATOM 75 CG PRO A 5 2.445 1.166 -4.749 1.00 0.00 C ATOM 76 CD PRO A 5 2.868 -0.029 -3.898 1.00 0.00 C ATOM 0 HA PRO A 5 5.763 1.120 -4.848 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.679 2.919 -5.095 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.957 1.621 -6.240 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.825 1.855 -4.176 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.856 0.846 -5.609 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.389 0.010 -2.920 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.557 -0.962 -4.368 1.00 0.00 H new ATOM 84 N GLU A 6 6.056 3.215 -3.467 1.00 0.00 N ATOM 85 CA GLU A 6 6.445 4.265 -2.528 1.00 0.00 C ATOM 86 C GLU A 6 5.376 5.367 -2.488 1.00 0.00 C ATOM 87 O GLU A 6 4.723 5.685 -3.483 1.00 0.00 O ATOM 88 CB GLU A 6 7.821 4.821 -2.927 1.00 0.00 C ATOM 89 CG GLU A 6 8.480 5.676 -1.822 1.00 0.00 C ATOM 90 CD GLU A 6 9.135 6.963 -2.354 1.00 0.00 C ATOM 91 OE1 GLU A 6 9.679 6.916 -3.482 1.00 0.00 O ATOM 92 OE2 GLU A 6 9.122 7.966 -1.605 1.00 0.00 O ATOM 0 H GLU A 6 6.480 3.312 -4.390 1.00 0.00 H new ATOM 0 HA GLU A 6 6.522 3.851 -1.523 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.482 3.991 -3.177 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.713 5.425 -3.828 1.00 0.00 H new ATOM 0 HG2 GLU A 6 7.727 5.941 -1.080 1.00 0.00 H new ATOM 0 HG3 GLU A 6 9.234 5.078 -1.311 1.00 0.00 H new ATOM 99 N TYR A 7 5.171 5.949 -1.310 1.00 0.00 N ATOM 100 CA TYR A 7 4.246 7.053 -1.099 1.00 0.00 C ATOM 101 C TYR A 7 4.773 8.358 -1.733 1.00 0.00 C ATOM 102 O TYR A 7 5.973 8.603 -1.653 1.00 0.00 O ATOM 103 CB TYR A 7 4.079 7.201 0.413 1.00 0.00 C ATOM 104 CG TYR A 7 2.881 8.023 0.809 1.00 0.00 C ATOM 105 CD1 TYR A 7 1.588 7.494 0.627 1.00 0.00 C ATOM 106 CD2 TYR A 7 3.060 9.308 1.350 1.00 0.00 C ATOM 107 CE1 TYR A 7 0.464 8.242 1.015 1.00 0.00 C ATOM 108 CE2 TYR A 7 1.939 10.055 1.749 1.00 0.00 C ATOM 109 CZ TYR A 7 0.650 9.507 1.614 1.00 0.00 C ATOM 110 OH TYR A 7 -0.401 10.169 2.149 1.00 0.00 O ATOM 0 H TYR A 7 5.654 5.659 -0.460 1.00 0.00 H new ATOM 0 HA TYR A 7 3.288 6.850 -1.578 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.993 6.210 0.859 1.00 0.00 H new ATOM 0 HB3 TYR A 7 4.977 7.660 0.826 1.00 0.00 H new ATOM 0 HD1 TYR A 7 1.461 6.515 0.190 1.00 0.00 H new ATOM 0 HD2 TYR A 7 4.053 9.718 1.458 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -0.531 7.854 0.857 1.00 0.00 H new ATOM 0 HE2 TYR A 7 2.066 11.046 2.158 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.069 9.524 2.462 1.00 0.00 H new ATOM 120 N PRO A 8 3.919 9.221 -2.320 1.00 0.00 N ATOM 121 CA PRO A 8 4.358 10.494 -2.884 1.00 0.00 C ATOM 122 C PRO A 8 4.821 11.450 -1.773 1.00 0.00 C ATOM 123 O PRO A 8 5.945 11.952 -1.816 1.00 0.00 O ATOM 124 CB PRO A 8 3.174 11.012 -3.715 1.00 0.00 C ATOM 125 CG PRO A 8 1.941 10.262 -3.215 1.00 0.00 C ATOM 126 CD PRO A 8 2.482 9.058 -2.450 1.00 0.00 C ATOM 0 HA PRO A 8 5.231 10.395 -3.529 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.052 12.088 -3.590 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.335 10.831 -4.778 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.331 10.895 -2.571 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.308 9.948 -4.045 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.015 8.989 -1.467 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.249 8.134 -2.979 1.00 0.00 H new ATOM 134 N GLY A 9 3.980 11.637 -0.746 1.00 0.00 N ATOM 135 CA GLY A 9 4.183 12.598 0.333 1.00 0.00 C ATOM 136 C GLY A 9 3.113 13.690 0.301 1.00 0.00 C ATOM 137 O GLY A 9 1.983 13.438 -0.100 1.00 0.00 O ATOM 0 H GLY A 9 3.116 11.105 -0.646 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.154 12.084 1.294 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.171 13.049 0.242 1.00 0.00 H new ATOM 141 N GLU A 10 3.469 14.889 0.773 1.00 0.00 N ATOM 142 CA GLU A 10 2.639 16.109 0.780 1.00 0.00 C ATOM 143 C GLU A 10 2.910 17.016 -0.449 1.00 0.00 C ATOM 144 O GLU A 10 2.670 18.220 -0.422 1.00 0.00 O ATOM 145 CB GLU A 10 2.839 16.831 2.136 1.00 0.00 C ATOM 146 CG GLU A 10 1.946 16.242 3.257 1.00 0.00 C ATOM 147 CD GLU A 10 0.927 17.216 3.887 1.00 0.00 C ATOM 148 OE1 GLU A 10 0.530 18.198 3.219 1.00 0.00 O ATOM 149 OE2 GLU A 10 0.493 16.931 5.029 1.00 0.00 O ATOM 0 H GLU A 10 4.390 15.048 1.182 1.00 0.00 H new ATOM 0 HA GLU A 10 1.588 15.837 0.685 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.885 16.758 2.433 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.615 17.891 2.016 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.402 15.389 2.851 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.592 15.861 4.048 1.00 0.00 H new ATOM 156 N ASP A 11 3.435 16.447 -1.540 1.00 0.00 N ATOM 157 CA ASP A 11 3.629 17.076 -2.850 1.00 0.00 C ATOM 158 C ASP A 11 2.313 17.241 -3.629 1.00 0.00 C ATOM 159 O ASP A 11 1.980 18.346 -4.065 1.00 0.00 O ATOM 160 CB ASP A 11 4.645 16.259 -3.683 1.00 0.00 C ATOM 161 CG ASP A 11 4.325 14.759 -3.799 1.00 0.00 C ATOM 162 OD1 ASP A 11 4.026 14.158 -2.743 1.00 0.00 O ATOM 163 OD2 ASP A 11 4.342 14.237 -4.936 1.00 0.00 O ATOM 0 H ASP A 11 3.754 15.478 -1.531 1.00 0.00 H new ATOM 0 HA ASP A 11 4.019 18.078 -2.672 1.00 0.00 H new ATOM 0 HB2 ASP A 11 4.697 16.684 -4.685 1.00 0.00 H new ATOM 0 HB3 ASP A 11 5.633 16.372 -3.237 1.00 0.00 H new ATOM 168 N ALA A 12 1.578 16.140 -3.829 1.00 0.00 N ATOM 169 CA ALA A 12 0.274 16.154 -4.485 1.00 0.00 C ATOM 170 C ALA A 12 -0.798 16.829 -3.610 1.00 0.00 C ATOM 171 O ALA A 12 -0.602 17.082 -2.420 1.00 0.00 O ATOM 172 CB ALA A 12 -0.103 14.718 -4.876 1.00 0.00 C ATOM 0 H ALA A 12 1.878 15.210 -3.536 1.00 0.00 H new ATOM 0 HA ALA A 12 0.332 16.756 -5.392 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.076 14.718 -5.367 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.647 14.318 -5.558 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.148 14.097 -3.981 1.00 0.00 H new ATOM 178 N SER A 13 -1.959 17.115 -4.211 1.00 0.00 N ATOM 179 CA SER A 13 -3.088 17.733 -3.511 1.00 0.00 C ATOM 180 C SER A 13 -3.593 16.877 -2.339 1.00 0.00 C ATOM 181 O SER A 13 -3.473 15.648 -2.383 1.00 0.00 O ATOM 182 CB SER A 13 -4.237 17.991 -4.493 1.00 0.00 C ATOM 183 OG SER A 13 -4.305 19.378 -4.758 1.00 0.00 O ATOM 0 H SER A 13 -2.141 16.924 -5.196 1.00 0.00 H new ATOM 0 HA SER A 13 -2.730 18.676 -3.097 1.00 0.00 H new ATOM 0 HB2 SER A 13 -4.075 17.437 -5.418 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.179 17.640 -4.072 1.00 0.00 H new ATOM 0 HG SER A 13 -5.036 19.556 -5.387 1.00 0.00 H new ATOM 189 N PRO A 14 -4.260 17.496 -1.341 1.00 0.00 N ATOM 190 CA PRO A 14 -4.714 16.798 -0.140 1.00 0.00 C ATOM 191 C PRO A 14 -5.819 15.776 -0.435 1.00 0.00 C ATOM 192 O PRO A 14 -5.998 14.842 0.339 1.00 0.00 O ATOM 193 CB PRO A 14 -5.202 17.887 0.823 1.00 0.00 C ATOM 194 CG PRO A 14 -5.510 19.100 -0.055 1.00 0.00 C ATOM 195 CD PRO A 14 -4.735 18.875 -1.353 1.00 0.00 C ATOM 0 HA PRO A 14 -3.900 16.215 0.292 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.088 17.561 1.367 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.441 18.124 1.566 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -6.580 19.184 -0.247 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -5.200 20.025 0.431 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.374 19.054 -2.218 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.898 19.569 -1.426 1.00 0.00 H new ATOM 203 N GLU A 15 -6.546 15.944 -1.548 1.00 0.00 N ATOM 204 CA GLU A 15 -7.587 15.025 -2.019 1.00 0.00 C ATOM 205 C GLU A 15 -7.034 14.004 -3.024 1.00 0.00 C ATOM 206 O GLU A 15 -7.230 12.803 -2.850 1.00 0.00 O ATOM 207 CB GLU A 15 -8.757 15.835 -2.606 1.00 0.00 C ATOM 208 CG GLU A 15 -10.115 15.136 -2.402 1.00 0.00 C ATOM 209 CD GLU A 15 -10.400 13.970 -3.371 1.00 0.00 C ATOM 210 OE1 GLU A 15 -9.962 14.065 -4.540 1.00 0.00 O ATOM 211 OE2 GLU A 15 -11.083 13.006 -2.951 1.00 0.00 O ATOM 0 H GLU A 15 -6.421 16.748 -2.163 1.00 0.00 H new ATOM 0 HA GLU A 15 -7.955 14.446 -1.172 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -8.784 16.820 -2.139 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -8.588 15.992 -3.671 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -10.163 14.759 -1.380 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -10.907 15.877 -2.506 1.00 0.00 H new ATOM 218 N GLU A 16 -6.288 14.466 -4.037 1.00 0.00 N ATOM 219 CA GLU A 16 -5.703 13.614 -5.076 1.00 0.00 C ATOM 220 C GLU A 16 -4.827 12.506 -4.471 1.00 0.00 C ATOM 221 O GLU A 16 -5.038 11.317 -4.733 1.00 0.00 O ATOM 222 CB GLU A 16 -4.878 14.478 -6.045 1.00 0.00 C ATOM 223 CG GLU A 16 -4.704 13.799 -7.413 1.00 0.00 C ATOM 224 CD GLU A 16 -3.317 14.086 -8.007 1.00 0.00 C ATOM 225 OE1 GLU A 16 -2.907 15.270 -7.969 1.00 0.00 O ATOM 226 OE2 GLU A 16 -2.663 13.109 -8.438 1.00 0.00 O ATOM 0 H GLU A 16 -6.072 15.456 -4.157 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.515 13.130 -5.619 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -5.368 15.443 -6.178 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.898 14.676 -5.611 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.841 12.723 -7.307 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.475 14.153 -8.097 1.00 0.00 H new ATOM 233 N LEU A 17 -3.873 12.895 -3.610 1.00 0.00 N ATOM 234 CA LEU A 17 -3.029 11.951 -2.883 1.00 0.00 C ATOM 235 C LEU A 17 -3.877 11.042 -1.973 1.00 0.00 C ATOM 236 O LEU A 17 -3.590 9.852 -1.853 1.00 0.00 O ATOM 237 CB LEU A 17 -1.917 12.724 -2.137 1.00 0.00 C ATOM 238 CG LEU A 17 -2.228 13.111 -0.672 1.00 0.00 C ATOM 239 CD1 LEU A 17 -2.026 11.918 0.276 1.00 0.00 C ATOM 240 CD2 LEU A 17 -1.336 14.244 -0.173 1.00 0.00 C ATOM 0 H LEU A 17 -3.670 13.873 -3.403 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.533 11.276 -3.581 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.011 12.118 -2.148 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.698 13.635 -2.694 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.269 13.433 -0.668 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.253 12.223 1.298 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.690 11.105 -0.016 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.991 11.579 0.219 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.592 14.480 0.860 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.292 13.936 -0.227 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.486 15.126 -0.795 1.00 0.00 H new ATOM 252 N SER A 18 -4.927 11.596 -1.344 1.00 0.00 N ATOM 253 CA SER A 18 -5.854 10.867 -0.465 1.00 0.00 C ATOM 254 C SER A 18 -6.517 9.723 -1.220 1.00 0.00 C ATOM 255 O SER A 18 -6.636 8.618 -0.695 1.00 0.00 O ATOM 256 CB SER A 18 -6.946 11.794 0.080 1.00 0.00 C ATOM 257 OG SER A 18 -6.834 11.931 1.480 1.00 0.00 O ATOM 0 H SER A 18 -5.159 12.585 -1.435 1.00 0.00 H new ATOM 0 HA SER A 18 -5.270 10.473 0.367 1.00 0.00 H new ATOM 0 HB2 SER A 18 -6.868 12.773 -0.393 1.00 0.00 H new ATOM 0 HB3 SER A 18 -7.928 11.395 -0.174 1.00 0.00 H new ATOM 0 HG SER A 18 -7.539 12.528 1.808 1.00 0.00 H new ATOM 263 N ARG A 19 -6.899 9.972 -2.479 1.00 0.00 N ATOM 264 CA ARG A 19 -7.391 8.941 -3.386 1.00 0.00 C ATOM 265 C ARG A 19 -6.337 7.872 -3.641 1.00 0.00 C ATOM 266 O ARG A 19 -6.607 6.693 -3.426 1.00 0.00 O ATOM 267 CB ARG A 19 -7.856 9.564 -4.711 1.00 0.00 C ATOM 268 CG ARG A 19 -9.346 9.300 -4.928 1.00 0.00 C ATOM 269 CD ARG A 19 -9.692 9.361 -6.421 1.00 0.00 C ATOM 270 NE ARG A 19 -9.403 8.080 -7.103 1.00 0.00 N ATOM 271 CZ ARG A 19 -10.103 6.954 -6.992 1.00 0.00 C ATOM 272 NH1 ARG A 19 -11.166 6.870 -6.223 1.00 0.00 N ATOM 273 NH2 ARG A 19 -9.744 5.878 -7.653 1.00 0.00 N ATOM 0 H ARG A 19 -6.873 10.903 -2.895 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.244 8.460 -2.907 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.668 10.638 -4.702 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.282 9.147 -5.538 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.610 8.321 -4.528 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.935 10.037 -4.382 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.747 9.607 -6.540 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.123 10.161 -6.894 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.589 8.058 -7.717 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.475 7.683 -5.690 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.681 5.992 -6.159 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.923 5.901 -8.257 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -10.286 5.019 -7.562 1.00 0.00 H new ATOM 287 N TYR A 20 -5.140 8.276 -4.087 1.00 0.00 N ATOM 288 CA TYR A 20 -4.007 7.370 -4.315 1.00 0.00 C ATOM 289 C TYR A 20 -3.735 6.467 -3.105 1.00 0.00 C ATOM 290 O TYR A 20 -3.491 5.272 -3.277 1.00 0.00 O ATOM 291 CB TYR A 20 -2.755 8.185 -4.678 1.00 0.00 C ATOM 292 CG TYR A 20 -1.453 7.436 -4.457 1.00 0.00 C ATOM 293 CD1 TYR A 20 -0.855 7.424 -3.177 1.00 0.00 C ATOM 294 CD2 TYR A 20 -0.888 6.687 -5.504 1.00 0.00 C ATOM 295 CE1 TYR A 20 0.287 6.636 -2.939 1.00 0.00 C ATOM 296 CE2 TYR A 20 0.280 5.936 -5.279 1.00 0.00 C ATOM 297 CZ TYR A 20 0.872 5.910 -4.002 1.00 0.00 C ATOM 298 OH TYR A 20 1.991 5.161 -3.823 1.00 0.00 O ATOM 0 H TYR A 20 -4.929 9.251 -4.302 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.266 6.714 -5.146 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.818 8.485 -5.724 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.743 9.099 -4.085 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.275 8.020 -2.380 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.350 6.688 -6.480 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.715 6.586 -1.948 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.724 5.377 -6.089 1.00 0.00 H new ATOM 0 HH TYR A 20 2.768 5.751 -3.729 1.00 0.00 H new ATOM 308 N TYR A 21 -3.829 7.031 -1.892 1.00 0.00 N ATOM 309 CA TYR A 21 -3.668 6.341 -0.613 1.00 0.00 C ATOM 310 C TYR A 21 -4.455 5.028 -0.580 1.00 0.00 C ATOM 311 O TYR A 21 -3.943 4.029 -0.083 1.00 0.00 O ATOM 312 CB TYR A 21 -4.125 7.267 0.530 1.00 0.00 C ATOM 313 CG TYR A 21 -3.385 7.138 1.851 1.00 0.00 C ATOM 314 CD1 TYR A 21 -3.212 5.883 2.471 1.00 0.00 C ATOM 315 CD2 TYR A 21 -2.911 8.301 2.492 1.00 0.00 C ATOM 316 CE1 TYR A 21 -2.518 5.780 3.688 1.00 0.00 C ATOM 317 CE2 TYR A 21 -2.219 8.205 3.716 1.00 0.00 C ATOM 318 CZ TYR A 21 -2.007 6.938 4.305 1.00 0.00 C ATOM 319 OH TYR A 21 -1.306 6.821 5.464 1.00 0.00 O ATOM 0 H TYR A 21 -4.028 8.025 -1.775 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.614 6.094 -0.486 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.035 8.298 0.189 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.184 7.083 0.714 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.616 4.995 2.007 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -3.079 9.269 2.043 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -2.377 4.814 4.150 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -1.852 9.097 4.202 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.019 7.709 5.764 1.00 0.00 H new ATOM 329 N ALA A 22 -5.660 4.995 -1.166 1.00 0.00 N ATOM 330 CA ALA A 22 -6.462 3.785 -1.285 1.00 0.00 C ATOM 331 C ALA A 22 -5.696 2.639 -1.949 1.00 0.00 C ATOM 332 O ALA A 22 -5.736 1.537 -1.426 1.00 0.00 O ATOM 333 CB ALA A 22 -7.744 4.082 -2.063 1.00 0.00 C ATOM 0 H ALA A 22 -6.103 5.819 -1.572 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.712 3.461 -0.275 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.338 3.172 -2.147 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.320 4.844 -1.538 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.489 4.443 -3.060 1.00 0.00 H new ATOM 339 N SER A 23 -4.972 2.878 -3.050 1.00 0.00 N ATOM 340 CA SER A 23 -4.134 1.868 -3.713 1.00 0.00 C ATOM 341 C SER A 23 -3.053 1.315 -2.777 1.00 0.00 C ATOM 342 O SER A 23 -2.785 0.115 -2.780 1.00 0.00 O ATOM 343 CB SER A 23 -3.480 2.482 -4.956 1.00 0.00 C ATOM 344 OG SER A 23 -3.082 1.473 -5.859 1.00 0.00 O ATOM 0 H SER A 23 -4.951 3.788 -3.511 1.00 0.00 H new ATOM 0 HA SER A 23 -4.777 1.036 -4.000 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.180 3.159 -5.445 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.615 3.076 -4.662 1.00 0.00 H new ATOM 0 HG SER A 23 -2.668 1.884 -6.647 1.00 0.00 H new ATOM 350 N LEU A 24 -2.456 2.193 -1.960 1.00 0.00 N ATOM 351 CA LEU A 24 -1.476 1.836 -0.938 1.00 0.00 C ATOM 352 C LEU A 24 -2.127 0.992 0.164 1.00 0.00 C ATOM 353 O LEU A 24 -1.682 -0.112 0.464 1.00 0.00 O ATOM 354 CB LEU A 24 -0.824 3.125 -0.375 1.00 0.00 C ATOM 355 CG LEU A 24 0.709 3.084 -0.251 1.00 0.00 C ATOM 356 CD1 LEU A 24 1.209 1.994 0.696 1.00 0.00 C ATOM 357 CD2 LEU A 24 1.350 2.888 -1.620 1.00 0.00 C ATOM 0 H LEU A 24 -2.649 3.194 -1.996 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.691 1.225 -1.382 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.098 3.962 -1.017 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.247 3.327 0.609 1.00 0.00 H new ATOM 0 HG LEU A 24 1.002 4.045 0.172 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.298 2.020 0.738 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.803 2.164 1.693 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.883 1.019 0.333 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.434 2.861 -1.514 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.005 1.949 -2.052 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.070 3.713 -2.274 1.00 0.00 H new ATOM 369 N ARG A 25 -3.218 1.489 0.753 1.00 0.00 N ATOM 370 CA ARG A 25 -3.963 0.781 1.790 1.00 0.00 C ATOM 371 C ARG A 25 -4.505 -0.553 1.281 1.00 0.00 C ATOM 372 O ARG A 25 -4.455 -1.537 2.004 1.00 0.00 O ATOM 373 CB ARG A 25 -5.098 1.670 2.311 1.00 0.00 C ATOM 374 CG ARG A 25 -5.196 1.561 3.835 1.00 0.00 C ATOM 375 CD ARG A 25 -6.316 2.452 4.387 1.00 0.00 C ATOM 376 NE ARG A 25 -7.644 2.034 3.906 1.00 0.00 N ATOM 377 CZ ARG A 25 -8.334 0.976 4.309 1.00 0.00 C ATOM 378 NH1 ARG A 25 -7.889 0.187 5.261 1.00 0.00 N ATOM 379 NH2 ARG A 25 -9.478 0.687 3.738 1.00 0.00 N ATOM 0 H ARG A 25 -3.610 2.401 0.520 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.281 0.558 2.610 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.920 2.706 2.024 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.042 1.371 1.856 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.381 0.524 4.116 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.245 1.848 4.284 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.299 2.421 5.476 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.134 3.486 4.094 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.077 2.618 3.190 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.993 0.382 5.708 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.439 -0.621 5.553 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.835 1.276 2.985 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.011 -0.126 4.046 1.00 0.00 H new ATOM 393 N HIS A 26 -5.010 -0.598 0.046 1.00 0.00 N ATOM 394 CA HIS A 26 -5.538 -1.793 -0.599 1.00 0.00 C ATOM 395 C HIS A 26 -4.518 -2.927 -0.576 1.00 0.00 C ATOM 396 O HIS A 26 -4.888 -4.022 -0.160 1.00 0.00 O ATOM 397 CB HIS A 26 -5.989 -1.501 -2.038 1.00 0.00 C ATOM 398 CG HIS A 26 -6.535 -2.723 -2.740 1.00 0.00 C ATOM 399 ND1 HIS A 26 -6.988 -3.871 -2.127 1.00 0.00 N ATOM 400 CD2 HIS A 26 -6.630 -2.916 -4.093 1.00 0.00 C ATOM 401 CE1 HIS A 26 -7.369 -4.726 -3.085 1.00 0.00 C ATOM 402 NE2 HIS A 26 -7.155 -4.197 -4.298 1.00 0.00 N ATOM 0 H HIS A 26 -5.062 0.228 -0.550 1.00 0.00 H new ATOM 0 HA HIS A 26 -6.413 -2.110 -0.031 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -6.753 -0.724 -2.024 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.145 -1.108 -2.606 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -7.026 -4.040 -1.122 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.351 -2.209 -4.861 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -7.790 -5.704 -2.905 1.00 0.00 H new ATOM 410 N TYR A 27 -3.259 -2.658 -0.954 1.00 0.00 N ATOM 411 CA TYR A 27 -2.141 -3.596 -0.815 1.00 0.00 C ATOM 412 C TYR A 27 -2.117 -4.224 0.584 1.00 0.00 C ATOM 413 O TYR A 27 -2.153 -5.449 0.712 1.00 0.00 O ATOM 414 CB TYR A 27 -0.803 -2.908 -1.164 1.00 0.00 C ATOM 415 CG TYR A 27 0.331 -3.116 -0.157 1.00 0.00 C ATOM 416 CD1 TYR A 27 0.795 -4.412 0.145 1.00 0.00 C ATOM 417 CD2 TYR A 27 0.830 -2.025 0.577 1.00 0.00 C ATOM 418 CE1 TYR A 27 1.700 -4.615 1.204 1.00 0.00 C ATOM 419 CE2 TYR A 27 1.734 -2.215 1.637 1.00 0.00 C ATOM 420 CZ TYR A 27 2.159 -3.518 1.963 1.00 0.00 C ATOM 421 OH TYR A 27 2.995 -3.711 3.017 1.00 0.00 O ATOM 0 H TYR A 27 -2.988 -1.768 -1.371 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.285 -4.409 -1.527 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.472 -3.271 -2.137 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.982 -1.838 -1.267 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.454 -5.254 -0.439 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.513 -1.024 0.322 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.044 -5.612 1.436 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.100 -1.368 2.198 1.00 0.00 H new ATOM 0 HH TYR A 27 3.212 -2.847 3.425 1.00 0.00 H new ATOM 431 N LEU A 28 -2.063 -3.394 1.636 1.00 0.00 N ATOM 432 CA LEU A 28 -2.018 -3.890 3.009 1.00 0.00 C ATOM 433 C LEU A 28 -3.279 -4.714 3.301 1.00 0.00 C ATOM 434 O LEU A 28 -3.185 -5.813 3.841 1.00 0.00 O ATOM 435 CB LEU A 28 -1.733 -2.731 3.996 1.00 0.00 C ATOM 436 CG LEU A 28 -2.906 -2.206 4.860 1.00 0.00 C ATOM 437 CD1 LEU A 28 -3.390 -3.231 5.900 1.00 0.00 C ATOM 438 CD2 LEU A 28 -2.567 -0.856 5.511 1.00 0.00 C ATOM 0 H LEU A 28 -2.050 -2.377 1.557 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.184 -4.577 3.149 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.940 -3.054 4.671 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.340 -1.892 3.421 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.741 -2.046 4.178 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.213 -2.806 6.475 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.731 -4.133 5.391 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.570 -3.482 6.572 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.413 -0.518 6.110 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.692 -0.970 6.151 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.355 -0.121 4.735 1.00 0.00 H new ATOM 450 N ASN A 29 -4.448 -4.220 2.872 1.00 0.00 N ATOM 451 CA ASN A 29 -5.742 -4.890 2.998 1.00 0.00 C ATOM 452 C ASN A 29 -5.826 -6.225 2.229 1.00 0.00 C ATOM 453 O ASN A 29 -6.749 -7.011 2.433 1.00 0.00 O ATOM 454 CB ASN A 29 -6.865 -3.942 2.549 1.00 0.00 C ATOM 455 CG ASN A 29 -7.905 -3.770 3.638 1.00 0.00 C ATOM 456 OD1 ASN A 29 -8.422 -4.708 4.219 1.00 0.00 O ATOM 457 ND2 ASN A 29 -8.247 -2.549 3.977 1.00 0.00 N ATOM 0 H ASN A 29 -4.517 -3.312 2.413 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.862 -5.142 4.052 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.443 -2.971 2.289 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.338 -4.335 1.649 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -8.935 -2.398 4.715 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.825 -1.751 3.502 1.00 0.00 H new ATOM 464 N LEU A 30 -4.876 -6.462 1.324 1.00 0.00 N ATOM 465 CA LEU A 30 -4.667 -7.707 0.602 1.00 0.00 C ATOM 466 C LEU A 30 -3.699 -8.646 1.341 1.00 0.00 C ATOM 467 O LEU A 30 -3.811 -9.864 1.213 1.00 0.00 O ATOM 468 CB LEU A 30 -4.166 -7.360 -0.818 1.00 0.00 C ATOM 469 CG LEU A 30 -5.216 -7.688 -1.887 1.00 0.00 C ATOM 470 CD1 LEU A 30 -4.860 -7.039 -3.233 1.00 0.00 C ATOM 471 CD2 LEU A 30 -5.363 -9.207 -2.057 1.00 0.00 C ATOM 0 H LEU A 30 -4.196 -5.747 1.064 1.00 0.00 H new ATOM 0 HA LEU A 30 -5.608 -8.253 0.535 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.916 -6.300 -0.867 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.250 -7.913 -1.026 1.00 0.00 H new ATOM 0 HG LEU A 30 -6.168 -7.278 -1.550 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.622 -7.289 -3.971 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.812 -5.957 -3.114 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.892 -7.410 -3.571 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -6.113 -9.417 -2.820 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.407 -9.633 -2.361 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.674 -9.651 -1.111 1.00 0.00 H new ATOM 483 N VAL A 31 -2.783 -8.095 2.146 1.00 0.00 N ATOM 484 CA VAL A 31 -1.860 -8.831 3.023 1.00 0.00 C ATOM 485 C VAL A 31 -2.513 -9.230 4.353 1.00 0.00 C ATOM 486 O VAL A 31 -2.153 -10.255 4.931 1.00 0.00 O ATOM 487 CB VAL A 31 -0.574 -7.994 3.212 1.00 0.00 C ATOM 488 CG1 VAL A 31 0.243 -8.312 4.471 1.00 0.00 C ATOM 489 CG2 VAL A 31 0.318 -8.223 1.988 1.00 0.00 C ATOM 0 H VAL A 31 -2.658 -7.085 2.208 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.593 -9.775 2.549 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.900 -6.960 3.328 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.123 -7.669 4.506 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.369 -8.138 5.356 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.557 -9.356 4.447 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.235 -7.644 2.093 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.564 -9.282 1.910 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -0.210 -7.906 1.089 1.00 0.00 H new ATOM 499 N THR A 32 -3.552 -8.518 4.804 1.00 0.00 N ATOM 500 CA THR A 32 -4.358 -8.799 6.012 1.00 0.00 C ATOM 501 C THR A 32 -5.271 -10.028 5.874 1.00 0.00 C ATOM 502 O THR A 32 -6.260 -10.172 6.594 1.00 0.00 O ATOM 503 CB THR A 32 -5.188 -7.563 6.391 1.00 0.00 C ATOM 504 OG1 THR A 32 -5.897 -7.135 5.257 1.00 0.00 O ATOM 505 CG2 THR A 32 -4.294 -6.429 6.896 1.00 0.00 C ATOM 0 H THR A 32 -3.876 -7.684 4.314 1.00 0.00 H new ATOM 0 HA THR A 32 -3.649 -9.034 6.806 1.00 0.00 H new ATOM 0 HB THR A 32 -5.875 -7.831 7.194 1.00 0.00 H new ATOM 0 HG1 THR A 32 -6.652 -6.576 5.535 1.00 0.00 H new ATOM 0 HG21 THR A 32 -4.910 -5.568 7.156 1.00 0.00 H new ATOM 0 HG22 THR A 32 -3.746 -6.763 7.777 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.588 -6.147 6.115 1.00 0.00 H new ATOM 513 N ARG A 33 -4.934 -10.930 4.949 1.00 0.00 N ATOM 514 CA ARG A 33 -5.644 -12.174 4.654 1.00 0.00 C ATOM 515 C ARG A 33 -4.697 -13.293 4.210 1.00 0.00 C ATOM 516 O ARG A 33 -5.092 -14.162 3.432 1.00 0.00 O ATOM 517 CB ARG A 33 -6.743 -11.892 3.609 1.00 0.00 C ATOM 518 CG ARG A 33 -8.099 -12.464 4.052 1.00 0.00 C ATOM 519 CD ARG A 33 -8.982 -11.344 4.619 1.00 0.00 C ATOM 520 NE ARG A 33 -10.349 -11.816 4.907 1.00 0.00 N ATOM 521 CZ ARG A 33 -11.330 -12.004 4.032 1.00 0.00 C ATOM 522 NH1 ARG A 33 -11.169 -11.771 2.749 1.00 0.00 N ATOM 523 NH2 ARG A 33 -12.503 -12.427 4.441 1.00 0.00 N ATOM 0 H ARG A 33 -4.115 -10.804 4.355 1.00 0.00 H new ATOM 0 HA ARG A 33 -6.112 -12.536 5.569 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.833 -10.817 3.455 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.458 -12.329 2.652 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -8.597 -12.938 3.206 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -7.948 -13.236 4.806 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.532 -10.954 5.532 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -9.025 -10.519 3.907 1.00 0.00 H new ATOM 0 HE ARG A 33 -10.564 -12.020 5.883 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -10.271 -11.436 2.400 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -11.942 -11.925 2.102 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -12.662 -12.612 5.432 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -13.256 -12.571 3.768 1.00 0.00 H new ATOM 537 N GLN A 34 -3.442 -13.249 4.684 1.00 0.00 N ATOM 538 CA GLN A 34 -2.432 -14.270 4.412 1.00 0.00 C ATOM 539 C GLN A 34 -3.009 -15.687 4.546 1.00 0.00 C ATOM 540 O GLN A 34 -3.834 -15.979 5.416 1.00 0.00 O ATOM 541 CB GLN A 34 -1.211 -14.078 5.328 1.00 0.00 C ATOM 542 CG GLN A 34 -1.507 -14.520 6.773 1.00 0.00 C ATOM 543 CD GLN A 34 -0.467 -14.070 7.789 1.00 0.00 C ATOM 544 OE1 GLN A 34 0.651 -13.696 7.466 1.00 0.00 O ATOM 545 NE2 GLN A 34 -0.821 -14.116 9.059 1.00 0.00 N ATOM 0 H GLN A 34 -3.101 -12.491 5.275 1.00 0.00 H new ATOM 0 HA GLN A 34 -2.107 -14.152 3.378 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.370 -14.651 4.938 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -0.913 -13.030 5.322 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -2.480 -14.128 7.069 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -1.579 -15.607 6.801 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -1.757 -14.430 9.317 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -0.159 -13.838 9.783 1.00 0.00 H new ATOM 554 N ARG A 35 -2.539 -16.569 3.671 1.00 0.00 N ATOM 555 CA ARG A 35 -2.998 -17.942 3.521 1.00 0.00 C ATOM 556 C ARG A 35 -1.787 -18.838 3.315 1.00 0.00 C ATOM 557 O ARG A 35 -0.808 -18.402 2.709 1.00 0.00 O ATOM 558 CB ARG A 35 -3.987 -18.020 2.339 1.00 0.00 C ATOM 559 CG ARG A 35 -3.410 -17.503 1.002 1.00 0.00 C ATOM 560 CD ARG A 35 -3.081 -18.626 0.009 1.00 0.00 C ATOM 561 NE ARG A 35 -2.065 -18.210 -0.977 1.00 0.00 N ATOM 562 CZ ARG A 35 -2.174 -17.273 -1.910 1.00 0.00 C ATOM 563 NH1 ARG A 35 -3.285 -16.593 -2.090 1.00 0.00 N ATOM 564 NH2 ARG A 35 -1.145 -16.993 -2.676 1.00 0.00 N ATOM 0 H ARG A 35 -1.793 -16.333 3.017 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.524 -18.281 4.413 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.303 -19.055 2.211 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.878 -17.443 2.586 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.127 -16.821 0.544 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.506 -16.928 1.202 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.721 -19.499 0.554 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.990 -18.928 -0.512 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.172 -18.702 -0.936 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.098 -16.779 -1.503 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.334 -15.879 -2.817 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -0.266 -17.495 -2.553 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -1.225 -16.273 -3.394 1.00 0.00 H new ATOM 578 N TYR A 36 -1.916 -20.094 3.742 1.00 0.00 N ATOM 579 CA TYR A 36 -0.912 -21.141 3.566 1.00 0.00 C ATOM 580 C TYR A 36 0.435 -20.785 4.232 1.00 0.00 C ATOM 581 O TYR A 36 1.381 -20.322 3.608 1.00 0.00 O ATOM 582 CB TYR A 36 -0.818 -21.474 2.063 1.00 0.00 C ATOM 583 CG TYR A 36 -0.622 -22.938 1.756 1.00 0.00 C ATOM 584 CD1 TYR A 36 0.544 -23.603 2.181 1.00 0.00 C ATOM 585 CD2 TYR A 36 -1.620 -23.638 1.049 1.00 0.00 C ATOM 586 CE1 TYR A 36 0.704 -24.977 1.916 1.00 0.00 C ATOM 587 CE2 TYR A 36 -1.458 -25.006 0.772 1.00 0.00 C ATOM 588 CZ TYR A 36 -0.303 -25.682 1.217 1.00 0.00 C ATOM 589 OH TYR A 36 -0.189 -27.019 1.001 1.00 0.00 O ATOM 0 H TYR A 36 -2.748 -20.420 4.235 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.217 -22.047 4.090 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -1.728 -21.132 1.571 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.009 -20.911 1.631 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.314 -23.061 2.709 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -2.510 -23.123 0.720 1.00 0.00 H new ATOM 0 HE1 TYR A 36 1.594 -25.491 2.246 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -2.217 -25.539 0.219 1.00 0.00 H new ATOM 0 HH TYR A 36 -0.972 -27.338 0.506 1.00 0.00 H new HETATM 599 N NH2 A 37 0.560 -20.991 5.533 1.00 0.00 N TER 602 NH2 A 37