USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 302 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0585 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 6 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.0234 K(o=-0.023,f=-0.72) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.0131 X(o=-0.013,f=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 110:sc= -0.487 USER MOD Single : A 27 HIS : no HE2:sc= -0.197 K(o=-0.2,f=-1) USER MOD Single : A 30 LYS NZ :NH3+ 145:sc= -0.27 (180deg=-1.7!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -122:sc= 1.55 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.286 -7.004 -14.312 1.00 0.00 N ATOM 2 CA GLY A 1 -14.848 -8.320 -14.068 1.00 0.00 C ATOM 3 C GLY A 1 -13.907 -9.216 -13.285 1.00 0.00 C ATOM 4 O GLY A 1 -12.873 -9.640 -13.798 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.967 -6.430 -14.850 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.083 -6.540 -13.404 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.405 -7.098 -14.857 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.785 -8.216 -13.521 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.086 -8.793 -15.021 1.00 0.00 H new ATOM 8 N SER A 2 -14.267 -9.504 -12.039 1.00 0.00 N ATOM 9 CA SER A 2 -13.446 -10.352 -11.183 1.00 0.00 C ATOM 10 C SER A 2 -14.314 -11.302 -10.365 1.00 0.00 C ATOM 11 O SER A 2 -15.536 -11.329 -10.514 1.00 0.00 O ATOM 12 CB SER A 2 -12.590 -9.493 -10.248 1.00 0.00 C ATOM 13 OG SER A 2 -11.468 -10.217 -9.776 1.00 0.00 O ATOM 0 H SER A 2 -15.122 -9.163 -11.599 1.00 0.00 H new ATOM 0 HA SER A 2 -12.792 -10.945 -11.822 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.255 -8.600 -10.775 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.192 -9.158 -9.403 1.00 0.00 H new ATOM 0 HG SER A 2 -10.937 -9.646 -9.182 1.00 0.00 H new ATOM 19 N SER A 3 -13.674 -12.081 -9.499 1.00 0.00 N ATOM 20 CA SER A 3 -14.387 -13.037 -8.658 1.00 0.00 C ATOM 21 C SER A 3 -14.538 -12.504 -7.237 1.00 0.00 C ATOM 22 O SER A 3 -15.562 -12.713 -6.588 1.00 0.00 O ATOM 23 CB SER A 3 -13.649 -14.377 -8.635 1.00 0.00 C ATOM 24 OG SER A 3 -13.914 -15.125 -9.809 1.00 0.00 O ATOM 0 H SER A 3 -12.663 -12.069 -9.361 1.00 0.00 H new ATOM 0 HA SER A 3 -15.381 -13.184 -9.080 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.577 -14.204 -8.545 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.954 -14.949 -7.759 1.00 0.00 H new ATOM 0 HG SER A 3 -13.430 -15.976 -9.771 1.00 0.00 H new ATOM 30 N GLY A 4 -13.509 -11.809 -6.758 1.00 0.00 N ATOM 31 CA GLY A 4 -13.547 -11.256 -5.418 1.00 0.00 C ATOM 32 C GLY A 4 -12.258 -11.492 -4.656 1.00 0.00 C ATOM 33 O GLY A 4 -11.896 -12.634 -4.375 1.00 0.00 O ATOM 0 H GLY A 4 -12.650 -11.620 -7.275 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -13.740 -10.185 -5.476 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -14.377 -11.700 -4.868 1.00 0.00 H new ATOM 37 N SER A 5 -11.563 -10.409 -4.322 1.00 0.00 N ATOM 38 CA SER A 5 -10.303 -10.504 -3.594 1.00 0.00 C ATOM 39 C SER A 5 -10.462 -9.991 -2.165 1.00 0.00 C ATOM 40 O SER A 5 -11.516 -9.478 -1.792 1.00 0.00 O ATOM 41 CB SER A 5 -9.211 -9.712 -4.314 1.00 0.00 C ATOM 42 OG SER A 5 -9.261 -9.933 -5.714 1.00 0.00 O ATOM 0 H SER A 5 -11.851 -9.456 -4.544 1.00 0.00 H new ATOM 0 HA SER A 5 -10.013 -11.554 -3.555 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.331 -8.649 -4.106 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.233 -10.004 -3.931 1.00 0.00 H new ATOM 0 HG SER A 5 -8.554 -9.415 -6.152 1.00 0.00 H new ATOM 48 N SER A 6 -9.405 -10.131 -1.372 1.00 0.00 N ATOM 49 CA SER A 6 -9.425 -9.684 0.016 1.00 0.00 C ATOM 50 C SER A 6 -9.114 -8.194 0.112 1.00 0.00 C ATOM 51 O SER A 6 -9.909 -7.413 0.633 1.00 0.00 O ATOM 52 CB SER A 6 -8.420 -10.483 0.846 1.00 0.00 C ATOM 53 OG SER A 6 -8.640 -11.876 0.713 1.00 0.00 O ATOM 0 H SER A 6 -8.523 -10.551 -1.667 1.00 0.00 H new ATOM 0 HA SER A 6 -10.426 -9.853 0.412 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.406 -10.240 0.528 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.502 -10.198 1.895 1.00 0.00 H new ATOM 0 HG SER A 6 -7.983 -12.364 1.252 1.00 0.00 H new ATOM 59 N GLY A 7 -7.947 -7.806 -0.397 1.00 0.00 N ATOM 60 CA GLY A 7 -7.549 -6.411 -0.358 1.00 0.00 C ATOM 61 C GLY A 7 -6.043 -6.237 -0.397 1.00 0.00 C ATOM 62 O GLY A 7 -5.515 -5.520 -1.248 1.00 0.00 O ATOM 0 H GLY A 7 -7.272 -8.433 -0.835 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.995 -5.885 -1.203 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.942 -5.949 0.548 1.00 0.00 H new ATOM 66 N LEU A 8 -5.350 -6.893 0.526 1.00 0.00 N ATOM 67 CA LEU A 8 -3.895 -6.805 0.597 1.00 0.00 C ATOM 68 C LEU A 8 -3.304 -8.066 1.220 1.00 0.00 C ATOM 69 O LEU A 8 -3.974 -8.804 1.942 1.00 0.00 O ATOM 70 CB LEU A 8 -3.476 -5.578 1.407 1.00 0.00 C ATOM 71 CG LEU A 8 -3.537 -4.237 0.674 1.00 0.00 C ATOM 72 CD1 LEU A 8 -3.298 -3.088 1.641 1.00 0.00 C ATOM 73 CD2 LEU A 8 -2.520 -4.202 -0.459 1.00 0.00 C ATOM 0 H LEU A 8 -5.771 -7.492 1.236 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.512 -6.709 -0.419 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.112 -5.516 2.290 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.456 -5.731 1.759 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.533 -4.124 0.246 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.345 -2.142 1.101 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -4.063 -3.101 2.418 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.315 -3.196 2.098 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.577 -3.241 -0.970 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.518 -4.338 -0.053 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.736 -5.002 -1.167 1.00 0.00 H new ATOM 85 N PRO A 9 -2.018 -8.320 0.935 1.00 0.00 N ATOM 86 CA PRO A 9 -1.306 -9.489 1.460 1.00 0.00 C ATOM 87 C PRO A 9 -1.057 -9.391 2.960 1.00 0.00 C ATOM 88 O PRO A 9 -1.220 -8.335 3.574 1.00 0.00 O ATOM 89 CB PRO A 9 0.019 -9.470 0.694 1.00 0.00 C ATOM 90 CG PRO A 9 0.217 -8.044 0.313 1.00 0.00 C ATOM 91 CD PRO A 9 -1.158 -7.483 0.080 1.00 0.00 C ATOM 0 HA PRO A 9 -1.877 -10.408 1.328 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.840 -9.832 1.314 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.023 -10.112 -0.186 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.733 -7.497 1.102 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.829 -7.961 -0.585 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.215 -6.431 0.360 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.447 -7.550 -0.969 1.00 0.00 H new ATOM 99 N PRO A 10 -0.652 -10.515 3.568 1.00 0.00 N ATOM 100 CA PRO A 10 -0.369 -10.581 5.005 1.00 0.00 C ATOM 101 C PRO A 10 0.887 -9.806 5.386 1.00 0.00 C ATOM 102 O PRO A 10 1.971 -10.068 4.866 1.00 0.00 O ATOM 103 CB PRO A 10 -0.173 -12.078 5.260 1.00 0.00 C ATOM 104 CG PRO A 10 0.263 -12.632 3.948 1.00 0.00 C ATOM 105 CD PRO A 10 -0.436 -11.810 2.899 1.00 0.00 C ATOM 0 HA PRO A 10 -1.167 -10.135 5.598 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.576 -12.253 6.032 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.097 -12.546 5.600 1.00 0.00 H new ATOM 0 HG2 PRO A 10 1.345 -12.567 3.837 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -0.004 -13.685 3.861 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.173 -11.702 2.001 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.377 -12.266 2.593 1.00 0.00 H new ATOM 113 N GLY A 11 0.734 -8.851 6.298 1.00 0.00 N ATOM 114 CA GLY A 11 1.865 -8.052 6.733 1.00 0.00 C ATOM 115 C GLY A 11 1.794 -6.623 6.230 1.00 0.00 C ATOM 116 O GLY A 11 2.576 -5.771 6.651 1.00 0.00 O ATOM 0 H GLY A 11 -0.153 -8.616 6.744 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.906 -8.049 7.822 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.788 -8.512 6.381 1.00 0.00 H new ATOM 120 N TRP A 12 0.857 -6.363 5.325 1.00 0.00 N ATOM 121 CA TRP A 12 0.689 -5.027 4.764 1.00 0.00 C ATOM 122 C TRP A 12 -0.555 -4.351 5.330 1.00 0.00 C ATOM 123 O TRP A 12 -1.604 -4.980 5.470 1.00 0.00 O ATOM 124 CB TRP A 12 0.594 -5.103 3.239 1.00 0.00 C ATOM 125 CG TRP A 12 1.930 -5.105 2.561 1.00 0.00 C ATOM 126 CD1 TRP A 12 2.647 -6.200 2.166 1.00 0.00 C ATOM 127 CD2 TRP A 12 2.711 -3.961 2.199 1.00 0.00 C ATOM 128 NE1 TRP A 12 3.825 -5.803 1.580 1.00 0.00 N ATOM 129 CE2 TRP A 12 3.887 -4.434 1.589 1.00 0.00 C ATOM 130 CE3 TRP A 12 2.528 -2.581 2.331 1.00 0.00 C ATOM 131 CZ2 TRP A 12 4.876 -3.578 1.112 1.00 0.00 C ATOM 132 CZ3 TRP A 12 3.510 -1.731 1.858 1.00 0.00 C ATOM 133 CH2 TRP A 12 4.671 -2.232 1.255 1.00 0.00 C ATOM 0 H TRP A 12 0.203 -7.058 4.965 1.00 0.00 H new ATOM 0 HA TRP A 12 1.559 -4.431 5.039 1.00 0.00 H new ATOM 0 HB2 TRP A 12 0.052 -6.006 2.960 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.011 -4.257 2.876 1.00 0.00 H new ATOM 0 HD1 TRP A 12 2.334 -7.225 2.295 1.00 0.00 H new ATOM 0 HE1 TRP A 12 4.538 -6.426 1.200 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.636 -2.186 2.794 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.772 -3.962 0.646 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.380 -0.663 1.955 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.420 -1.542 0.895 1.00 0.00 H new ATOM 144 N GLU A 13 -0.431 -3.068 5.653 1.00 0.00 N ATOM 145 CA GLU A 13 -1.546 -2.308 6.204 1.00 0.00 C ATOM 146 C GLU A 13 -2.092 -1.319 5.179 1.00 0.00 C ATOM 147 O GLU A 13 -1.341 -0.772 4.370 1.00 0.00 O ATOM 148 CB GLU A 13 -1.110 -1.561 7.467 1.00 0.00 C ATOM 149 CG GLU A 13 -2.154 -1.567 8.570 1.00 0.00 C ATOM 150 CD GLU A 13 -3.448 -0.895 8.152 1.00 0.00 C ATOM 151 OE1 GLU A 13 -3.517 0.350 8.212 1.00 0.00 O ATOM 152 OE2 GLU A 13 -4.392 -1.617 7.767 1.00 0.00 O ATOM 0 H GLU A 13 0.430 -2.533 5.543 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.338 -3.012 6.461 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.192 -2.010 7.845 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.876 -0.529 7.206 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.362 -2.596 8.863 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.753 -1.060 9.448 1.00 0.00 H new ATOM 159 N GLN A 14 -3.402 -1.097 5.217 1.00 0.00 N ATOM 160 CA GLN A 14 -4.047 -0.174 4.291 1.00 0.00 C ATOM 161 C GLN A 14 -4.404 1.135 4.985 1.00 0.00 C ATOM 162 O GLN A 14 -5.213 1.157 5.913 1.00 0.00 O ATOM 163 CB GLN A 14 -5.305 -0.812 3.697 1.00 0.00 C ATOM 164 CG GLN A 14 -5.935 0.008 2.583 1.00 0.00 C ATOM 165 CD GLN A 14 -7.439 -0.172 2.504 1.00 0.00 C ATOM 166 OE1 GLN A 14 -7.983 -1.162 2.990 1.00 0.00 O ATOM 167 NE2 GLN A 14 -8.119 0.790 1.890 1.00 0.00 N ATOM 0 H GLN A 14 -4.037 -1.543 5.879 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.344 0.045 3.487 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.054 -1.800 3.312 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -6.039 -0.956 4.490 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.707 1.062 2.740 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.488 -0.277 1.630 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.627 1.594 1.501 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -9.134 0.724 1.807 1.00 0.00 H new ATOM 176 N ARG A 15 -3.796 2.227 4.530 1.00 0.00 N ATOM 177 CA ARG A 15 -4.049 3.539 5.110 1.00 0.00 C ATOM 178 C ARG A 15 -4.196 4.597 4.019 1.00 0.00 C ATOM 179 O ARG A 15 -3.928 4.334 2.845 1.00 0.00 O ATOM 180 CB ARG A 15 -2.916 3.928 6.061 1.00 0.00 C ATOM 181 CG ARG A 15 -2.589 2.856 7.089 1.00 0.00 C ATOM 182 CD ARG A 15 -1.622 3.372 8.143 1.00 0.00 C ATOM 183 NE ARG A 15 -1.197 2.317 9.059 1.00 0.00 N ATOM 184 CZ ARG A 15 -1.919 1.913 10.098 1.00 0.00 C ATOM 185 NH1 ARG A 15 -3.095 2.471 10.351 1.00 0.00 N ATOM 186 NH2 ARG A 15 -1.467 0.946 10.887 1.00 0.00 N ATOM 0 H ARG A 15 -3.125 2.228 3.762 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.983 3.486 5.670 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.021 4.145 5.477 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.188 4.847 6.580 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.507 2.519 7.570 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.155 1.990 6.588 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.748 3.801 7.654 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.096 4.174 8.709 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.297 1.866 8.892 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.448 3.213 9.747 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.647 2.158 11.150 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.564 0.512 10.696 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.023 0.637 11.685 1.00 0.00 H new ATOM 200 N VAL A 16 -4.623 5.791 4.412 1.00 0.00 N ATOM 201 CA VAL A 16 -4.804 6.888 3.469 1.00 0.00 C ATOM 202 C VAL A 16 -4.208 8.183 4.010 1.00 0.00 C ATOM 203 O VAL A 16 -4.330 8.486 5.196 1.00 0.00 O ATOM 204 CB VAL A 16 -6.294 7.115 3.152 1.00 0.00 C ATOM 205 CG1 VAL A 16 -6.456 8.180 2.080 1.00 0.00 C ATOM 206 CG2 VAL A 16 -6.952 5.811 2.724 1.00 0.00 C ATOM 0 H VAL A 16 -4.851 6.024 5.378 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.284 6.607 2.553 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.790 7.466 4.057 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.515 8.326 1.870 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -6.023 9.117 2.430 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.946 7.862 1.171 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -8.004 5.990 2.504 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.455 5.428 1.833 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.869 5.080 3.528 1.00 0.00 H new ATOM 216 N ASP A 17 -3.564 8.942 3.131 1.00 0.00 N ATOM 217 CA ASP A 17 -2.949 10.207 3.519 1.00 0.00 C ATOM 218 C ASP A 17 -3.994 11.315 3.607 1.00 0.00 C ATOM 219 O ASP A 17 -5.172 11.092 3.326 1.00 0.00 O ATOM 220 CB ASP A 17 -1.858 10.596 2.520 1.00 0.00 C ATOM 221 CG ASP A 17 -0.751 11.411 3.161 1.00 0.00 C ATOM 222 OD1 ASP A 17 -0.850 11.697 4.372 1.00 0.00 O ATOM 223 OD2 ASP A 17 0.213 11.764 2.449 1.00 0.00 O ATOM 0 H ASP A 17 -3.454 8.704 2.145 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.500 10.077 4.504 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.433 9.694 2.080 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.302 11.169 1.706 1.00 0.00 H new ATOM 228 N GLN A 18 -3.556 12.507 3.999 1.00 0.00 N ATOM 229 CA GLN A 18 -4.453 13.647 4.125 1.00 0.00 C ATOM 230 C GLN A 18 -4.810 14.214 2.755 1.00 0.00 C ATOM 231 O GLN A 18 -5.648 15.109 2.641 1.00 0.00 O ATOM 232 CB GLN A 18 -3.812 14.735 4.989 1.00 0.00 C ATOM 233 CG GLN A 18 -2.547 15.323 4.385 1.00 0.00 C ATOM 234 CD GLN A 18 -1.930 16.398 5.257 1.00 0.00 C ATOM 235 OE1 GLN A 18 -1.653 16.176 6.436 1.00 0.00 O ATOM 236 NE2 GLN A 18 -1.709 17.574 4.680 1.00 0.00 N ATOM 0 H GLN A 18 -2.584 12.707 4.235 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.369 13.304 4.606 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.535 15.535 5.147 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.578 14.319 5.969 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.820 14.526 4.227 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.777 15.743 3.406 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -1.954 17.715 3.700 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.295 18.336 5.217 1.00 0.00 H new ATOM 245 N HIS A 19 -4.168 13.687 1.716 1.00 0.00 N ATOM 246 CA HIS A 19 -4.418 14.140 0.353 1.00 0.00 C ATOM 247 C HIS A 19 -5.507 13.299 -0.307 1.00 0.00 C ATOM 248 O HIS A 19 -6.237 13.780 -1.174 1.00 0.00 O ATOM 249 CB HIS A 19 -3.133 14.071 -0.472 1.00 0.00 C ATOM 250 CG HIS A 19 -2.096 15.064 -0.050 1.00 0.00 C ATOM 251 ND1 HIS A 19 -0.747 14.779 -0.026 1.00 0.00 N ATOM 252 CD2 HIS A 19 -2.215 16.346 0.367 1.00 0.00 C ATOM 253 CE1 HIS A 19 -0.081 15.843 0.387 1.00 0.00 C ATOM 254 NE2 HIS A 19 -0.949 16.808 0.633 1.00 0.00 N ATOM 0 H HIS A 19 -3.471 12.946 1.793 1.00 0.00 H new ATOM 0 HA HIS A 19 -4.759 15.175 0.396 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.715 13.067 -0.395 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.376 14.236 -1.522 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -3.135 16.903 0.471 1.00 0.00 H new ATOM 0 HE1 HIS A 19 0.990 15.912 0.504 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.717 17.744 0.966 1.00 0.00 H new ATOM 262 N GLY A 20 -5.611 12.040 0.108 1.00 0.00 N ATOM 263 CA GLY A 20 -6.612 11.154 -0.455 1.00 0.00 C ATOM 264 C GLY A 20 -6.002 10.050 -1.296 1.00 0.00 C ATOM 265 O GLY A 20 -6.711 9.348 -2.019 1.00 0.00 O ATOM 0 H GLY A 20 -5.020 11.618 0.824 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.196 10.711 0.352 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.303 11.734 -1.067 1.00 0.00 H new ATOM 269 N ARG A 21 -4.685 9.897 -1.204 1.00 0.00 N ATOM 270 CA ARG A 21 -3.981 8.872 -1.964 1.00 0.00 C ATOM 271 C ARG A 21 -3.721 7.638 -1.105 1.00 0.00 C ATOM 272 O ARG A 21 -2.873 7.657 -0.213 1.00 0.00 O ATOM 273 CB ARG A 21 -2.658 9.423 -2.498 1.00 0.00 C ATOM 274 CG ARG A 21 -2.826 10.417 -3.635 1.00 0.00 C ATOM 275 CD ARG A 21 -1.525 10.618 -4.396 1.00 0.00 C ATOM 276 NE ARG A 21 -1.572 11.795 -5.260 1.00 0.00 N ATOM 277 CZ ARG A 21 -2.237 11.837 -6.409 1.00 0.00 C ATOM 278 NH1 ARG A 21 -2.907 10.774 -6.830 1.00 0.00 N ATOM 279 NH2 ARG A 21 -2.233 12.945 -7.139 1.00 0.00 N ATOM 0 H ARG A 21 -4.085 10.470 -0.611 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.612 8.581 -2.804 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.119 9.905 -1.682 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.041 8.593 -2.841 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.598 10.063 -4.319 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.167 11.373 -3.237 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.703 10.721 -3.688 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.317 9.734 -4.999 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.066 12.630 -4.965 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.913 9.921 -6.271 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.417 10.809 -7.713 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.719 13.765 -6.818 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.744 12.976 -8.021 1.00 0.00 H new ATOM 293 N VAL A 22 -4.459 6.566 -1.378 1.00 0.00 N ATOM 294 CA VAL A 22 -4.309 5.324 -0.630 1.00 0.00 C ATOM 295 C VAL A 22 -2.889 4.779 -0.749 1.00 0.00 C ATOM 296 O VAL A 22 -2.299 4.786 -1.829 1.00 0.00 O ATOM 297 CB VAL A 22 -5.300 4.251 -1.119 1.00 0.00 C ATOM 298 CG1 VAL A 22 -5.054 2.932 -0.406 1.00 0.00 C ATOM 299 CG2 VAL A 22 -6.733 4.718 -0.914 1.00 0.00 C ATOM 0 H VAL A 22 -5.167 6.533 -2.112 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.521 5.556 0.414 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.142 4.094 -2.186 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.764 2.187 -0.765 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -4.038 2.593 -0.609 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.183 3.069 0.668 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.420 3.948 -1.265 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.907 4.904 0.146 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.900 5.637 -1.476 1.00 0.00 H new ATOM 309 N TYR A 23 -2.348 4.309 0.369 1.00 0.00 N ATOM 310 CA TYR A 23 -0.996 3.763 0.392 1.00 0.00 C ATOM 311 C TYR A 23 -0.881 2.636 1.414 1.00 0.00 C ATOM 312 O TYR A 23 -1.466 2.701 2.495 1.00 0.00 O ATOM 313 CB TYR A 23 0.017 4.863 0.713 1.00 0.00 C ATOM 314 CG TYR A 23 -0.098 5.398 2.121 1.00 0.00 C ATOM 315 CD1 TYR A 23 0.488 4.728 3.189 1.00 0.00 C ATOM 316 CD2 TYR A 23 -0.790 6.572 2.387 1.00 0.00 C ATOM 317 CE1 TYR A 23 0.385 5.213 4.480 1.00 0.00 C ATOM 318 CE2 TYR A 23 -0.896 7.066 3.672 1.00 0.00 C ATOM 319 CZ TYR A 23 -0.307 6.382 4.716 1.00 0.00 C ATOM 320 OH TYR A 23 -0.411 6.868 5.999 1.00 0.00 O ATOM 0 H TYR A 23 -2.824 4.295 1.271 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.779 3.357 -0.596 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.024 4.474 0.562 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.116 5.684 0.009 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.033 3.813 3.007 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.254 7.109 1.573 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.844 4.679 5.299 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.437 7.982 3.859 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.929 7.700 5.993 1.00 0.00 H new ATOM 330 N TYR A 24 -0.122 1.604 1.064 1.00 0.00 N ATOM 331 CA TYR A 24 0.070 0.462 1.949 1.00 0.00 C ATOM 332 C TYR A 24 1.337 0.624 2.783 1.00 0.00 C ATOM 333 O TYR A 24 2.274 1.314 2.381 1.00 0.00 O ATOM 334 CB TYR A 24 0.143 -0.833 1.137 1.00 0.00 C ATOM 335 CG TYR A 24 -0.914 -0.934 0.061 1.00 0.00 C ATOM 336 CD1 TYR A 24 -2.195 -0.438 0.269 1.00 0.00 C ATOM 337 CD2 TYR A 24 -0.631 -1.523 -1.165 1.00 0.00 C ATOM 338 CE1 TYR A 24 -3.164 -0.528 -0.712 1.00 0.00 C ATOM 339 CE2 TYR A 24 -1.593 -1.616 -2.152 1.00 0.00 C ATOM 340 CZ TYR A 24 -2.858 -1.117 -1.921 1.00 0.00 C ATOM 341 OH TYR A 24 -3.819 -1.208 -2.901 1.00 0.00 O ATOM 0 H TYR A 24 0.370 1.535 0.173 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.784 0.412 2.625 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.128 -0.907 0.675 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.043 -1.682 1.813 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.438 0.026 1.214 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.358 -1.915 -1.350 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.156 -0.139 -0.533 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.356 -2.077 -3.099 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.594 -0.601 -3.637 1.00 0.00 H new ATOM 351 N VAL A 25 1.359 -0.017 3.948 1.00 0.00 N ATOM 352 CA VAL A 25 2.510 0.054 4.837 1.00 0.00 C ATOM 353 C VAL A 25 2.941 -1.336 5.293 1.00 0.00 C ATOM 354 O VAL A 25 2.131 -2.113 5.800 1.00 0.00 O ATOM 355 CB VAL A 25 2.209 0.918 6.078 1.00 0.00 C ATOM 356 CG1 VAL A 25 3.491 1.238 6.830 1.00 0.00 C ATOM 357 CG2 VAL A 25 1.484 2.193 5.675 1.00 0.00 C ATOM 0 H VAL A 25 0.592 -0.591 4.297 1.00 0.00 H new ATOM 0 HA VAL A 25 3.319 0.514 4.269 1.00 0.00 H new ATOM 0 HB VAL A 25 1.558 0.352 6.744 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.258 1.848 7.703 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.965 0.311 7.152 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.170 1.785 6.175 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.279 2.791 6.563 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.108 2.765 4.988 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.545 1.938 5.185 1.00 0.00 H new ATOM 367 N ASP A 26 4.219 -1.643 5.109 1.00 0.00 N ATOM 368 CA ASP A 26 4.759 -2.940 5.502 1.00 0.00 C ATOM 369 C ASP A 26 5.347 -2.880 6.908 1.00 0.00 C ATOM 370 O ASP A 26 6.176 -2.021 7.211 1.00 0.00 O ATOM 371 CB ASP A 26 5.828 -3.393 4.507 1.00 0.00 C ATOM 372 CG ASP A 26 5.900 -4.903 4.382 1.00 0.00 C ATOM 373 OD1 ASP A 26 5.667 -5.595 5.396 1.00 0.00 O ATOM 374 OD2 ASP A 26 6.187 -5.393 3.270 1.00 0.00 O ATOM 0 H ASP A 26 4.902 -1.012 4.690 1.00 0.00 H new ATOM 0 HA ASP A 26 3.943 -3.662 5.500 1.00 0.00 H new ATOM 0 HB2 ASP A 26 5.617 -2.960 3.529 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.799 -3.011 4.822 1.00 0.00 H new ATOM 379 N HIS A 27 4.910 -3.799 7.765 1.00 0.00 N ATOM 380 CA HIS A 27 5.393 -3.851 9.141 1.00 0.00 C ATOM 381 C HIS A 27 6.664 -4.688 9.240 1.00 0.00 C ATOM 382 O HIS A 27 7.380 -4.632 10.239 1.00 0.00 O ATOM 383 CB HIS A 27 4.315 -4.426 10.060 1.00 0.00 C ATOM 384 CG HIS A 27 3.084 -3.577 10.147 1.00 0.00 C ATOM 385 ND1 HIS A 27 3.018 -2.424 10.899 1.00 0.00 N ATOM 386 CD2 HIS A 27 1.868 -3.718 9.569 1.00 0.00 C ATOM 387 CE1 HIS A 27 1.815 -1.892 10.782 1.00 0.00 C ATOM 388 NE2 HIS A 27 1.097 -2.658 9.980 1.00 0.00 N ATOM 0 H HIS A 27 4.224 -4.516 7.531 1.00 0.00 H new ATOM 0 HA HIS A 27 5.625 -2.834 9.458 1.00 0.00 H new ATOM 0 HB2 HIS A 27 4.037 -5.418 9.704 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.731 -4.551 11.060 1.00 0.00 H new ATOM 0 HD1 HIS A 27 3.780 -2.041 11.459 1.00 0.00 H new ATOM 0 HD2 HIS A 27 1.561 -4.515 8.908 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.476 -0.985 11.260 1.00 0.00 H new ATOM 396 N VAL A 28 6.936 -5.465 8.196 1.00 0.00 N ATOM 397 CA VAL A 28 8.122 -6.315 8.166 1.00 0.00 C ATOM 398 C VAL A 28 9.217 -5.699 7.303 1.00 0.00 C ATOM 399 O VAL A 28 10.398 -6.000 7.475 1.00 0.00 O ATOM 400 CB VAL A 28 7.791 -7.721 7.630 1.00 0.00 C ATOM 401 CG1 VAL A 28 9.038 -8.591 7.611 1.00 0.00 C ATOM 402 CG2 VAL A 28 6.693 -8.363 8.465 1.00 0.00 C ATOM 0 H VAL A 28 6.353 -5.524 7.361 1.00 0.00 H new ATOM 0 HA VAL A 28 8.477 -6.400 9.193 1.00 0.00 H new ATOM 0 HB VAL A 28 7.428 -7.627 6.606 1.00 0.00 H new ATOM 0 HG11 VAL A 28 8.786 -9.580 7.230 1.00 0.00 H new ATOM 0 HG12 VAL A 28 9.790 -8.135 6.967 1.00 0.00 H new ATOM 0 HG13 VAL A 28 9.434 -8.682 8.623 1.00 0.00 H new ATOM 0 HG21 VAL A 28 6.471 -9.356 8.073 1.00 0.00 H new ATOM 0 HG22 VAL A 28 7.025 -8.447 9.500 1.00 0.00 H new ATOM 0 HG23 VAL A 28 5.795 -7.747 8.421 1.00 0.00 H new ATOM 412 N GLU A 29 8.817 -4.834 6.376 1.00 0.00 N ATOM 413 CA GLU A 29 9.766 -4.175 5.486 1.00 0.00 C ATOM 414 C GLU A 29 9.901 -2.695 5.834 1.00 0.00 C ATOM 415 O GLU A 29 10.935 -2.078 5.578 1.00 0.00 O ATOM 416 CB GLU A 29 9.324 -4.330 4.030 1.00 0.00 C ATOM 417 CG GLU A 29 9.580 -5.714 3.459 1.00 0.00 C ATOM 418 CD GLU A 29 11.057 -6.051 3.385 1.00 0.00 C ATOM 419 OE1 GLU A 29 11.874 -5.115 3.261 1.00 0.00 O ATOM 420 OE2 GLU A 29 11.394 -7.251 3.453 1.00 0.00 O ATOM 0 H GLU A 29 7.843 -4.573 6.222 1.00 0.00 H new ATOM 0 HA GLU A 29 10.738 -4.651 5.616 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.259 -4.108 3.957 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.846 -3.593 3.420 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.072 -6.456 4.075 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.146 -5.777 2.461 1.00 0.00 H new ATOM 427 N LYS A 30 8.850 -2.133 6.419 1.00 0.00 N ATOM 428 CA LYS A 30 8.850 -0.726 6.804 1.00 0.00 C ATOM 429 C LYS A 30 8.970 0.172 5.578 1.00 0.00 C ATOM 430 O LYS A 30 9.864 1.017 5.501 1.00 0.00 O ATOM 431 CB LYS A 30 9.999 -0.441 7.774 1.00 0.00 C ATOM 432 CG LYS A 30 10.112 -1.457 8.898 1.00 0.00 C ATOM 433 CD LYS A 30 8.911 -1.396 9.827 1.00 0.00 C ATOM 434 CE LYS A 30 9.098 -0.349 10.913 1.00 0.00 C ATOM 435 NZ LYS A 30 8.728 1.014 10.440 1.00 0.00 N ATOM 0 H LYS A 30 7.986 -2.630 6.637 1.00 0.00 H new ATOM 0 HA LYS A 30 7.904 -0.510 7.300 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.936 -0.421 7.218 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.862 0.551 8.204 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.197 -2.459 8.477 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.023 -1.272 9.467 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.015 -1.167 9.250 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.754 -2.373 10.285 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.489 -0.611 11.778 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.137 -0.349 11.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.300 1.549 11.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.580 1.509 10.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.046 0.937 9.659 1.00 0.00 H new ATOM 449 N ARG A 31 8.065 -0.012 4.623 1.00 0.00 N ATOM 450 CA ARG A 31 8.070 0.784 3.401 1.00 0.00 C ATOM 451 C ARG A 31 6.676 1.322 3.097 1.00 0.00 C ATOM 452 O ARG A 31 5.670 0.662 3.364 1.00 0.00 O ATOM 453 CB ARG A 31 8.572 -0.055 2.224 1.00 0.00 C ATOM 454 CG ARG A 31 7.927 -1.427 2.135 1.00 0.00 C ATOM 455 CD ARG A 31 8.085 -2.028 0.746 1.00 0.00 C ATOM 456 NE ARG A 31 9.486 -2.257 0.404 1.00 0.00 N ATOM 457 CZ ARG A 31 9.879 -2.943 -0.662 1.00 0.00 C ATOM 458 NH1 ARG A 31 8.981 -3.464 -1.488 1.00 0.00 N ATOM 459 NH2 ARG A 31 11.173 -3.109 -0.906 1.00 0.00 N ATOM 0 H ARG A 31 7.319 -0.705 4.671 1.00 0.00 H new ATOM 0 HA ARG A 31 8.742 1.629 3.550 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.384 0.486 1.297 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.652 -0.176 2.309 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.377 -2.091 2.873 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.868 -1.349 2.381 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.541 -2.971 0.695 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.637 -1.361 0.010 1.00 0.00 H new ATOM 0 HE ARG A 31 10.202 -1.868 1.018 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.986 -3.338 -1.305 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.286 -3.991 -2.306 1.00 0.00 H new ATOM 0 HH21 ARG A 31 11.867 -2.709 -0.274 1.00 0.00 H new ATOM 0 HH22 ARG A 31 11.474 -3.636 -1.726 1.00 0.00 H new ATOM 473 N THR A 32 6.622 2.526 2.538 1.00 0.00 N ATOM 474 CA THR A 32 5.350 3.155 2.199 1.00 0.00 C ATOM 475 C THR A 32 5.203 3.319 0.690 1.00 0.00 C ATOM 476 O THR A 32 6.087 3.859 0.024 1.00 0.00 O ATOM 477 CB THR A 32 5.210 4.536 2.869 1.00 0.00 C ATOM 478 OG1 THR A 32 6.480 5.195 2.903 1.00 0.00 O ATOM 479 CG2 THR A 32 4.666 4.396 4.283 1.00 0.00 C ATOM 0 H THR A 32 7.444 3.086 2.310 1.00 0.00 H new ATOM 0 HA THR A 32 4.564 2.497 2.569 1.00 0.00 H new ATOM 0 HB THR A 32 4.509 5.132 2.284 1.00 0.00 H new ATOM 0 HG1 THR A 32 6.382 6.072 3.329 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.575 5.383 4.737 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.686 3.920 4.250 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.347 3.785 4.876 1.00 0.00 H new ATOM 487 N THR A 33 4.080 2.850 0.155 1.00 0.00 N ATOM 488 CA THR A 33 3.816 2.944 -1.276 1.00 0.00 C ATOM 489 C THR A 33 2.334 3.174 -1.547 1.00 0.00 C ATOM 490 O THR A 33 1.476 2.521 -0.954 1.00 0.00 O ATOM 491 CB THR A 33 4.272 1.672 -2.014 1.00 0.00 C ATOM 492 OG1 THR A 33 3.750 1.668 -3.348 1.00 0.00 O ATOM 493 CG2 THR A 33 3.808 0.424 -1.279 1.00 0.00 C ATOM 0 H THR A 33 3.338 2.401 0.692 1.00 0.00 H new ATOM 0 HA THR A 33 4.386 3.795 -1.649 1.00 0.00 H new ATOM 0 HB THR A 33 5.361 1.669 -2.049 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.212 0.861 -3.486 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.142 -0.462 -1.819 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.229 0.416 -0.274 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.720 0.422 -1.217 1.00 0.00 H new ATOM 501 N TRP A 34 2.041 4.105 -2.448 1.00 0.00 N ATOM 502 CA TRP A 34 0.661 4.420 -2.800 1.00 0.00 C ATOM 503 C TRP A 34 0.013 3.264 -3.554 1.00 0.00 C ATOM 504 O TRP A 34 -1.202 3.238 -3.743 1.00 0.00 O ATOM 505 CB TRP A 34 0.607 5.693 -3.645 1.00 0.00 C ATOM 506 CG TRP A 34 1.434 6.812 -3.089 1.00 0.00 C ATOM 507 CD1 TRP A 34 2.703 7.156 -3.460 1.00 0.00 C ATOM 508 CD2 TRP A 34 1.051 7.733 -2.061 1.00 0.00 C ATOM 509 NE1 TRP A 34 3.131 8.235 -2.724 1.00 0.00 N ATOM 510 CE2 TRP A 34 2.136 8.608 -1.860 1.00 0.00 C ATOM 511 CE3 TRP A 34 -0.105 7.904 -1.294 1.00 0.00 C ATOM 512 CZ2 TRP A 34 2.098 9.636 -0.922 1.00 0.00 C ATOM 513 CZ3 TRP A 34 -0.140 8.925 -0.364 1.00 0.00 C ATOM 514 CH2 TRP A 34 0.955 9.780 -0.185 1.00 0.00 C ATOM 0 H TRP A 34 2.740 4.655 -2.948 1.00 0.00 H new ATOM 0 HA TRP A 34 0.105 4.582 -1.877 1.00 0.00 H new ATOM 0 HB2 TRP A 34 0.949 5.465 -4.654 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -0.429 6.022 -3.727 1.00 0.00 H new ATOM 0 HD1 TRP A 34 3.284 6.654 -4.220 1.00 0.00 H new ATOM 0 HE1 TRP A 34 4.042 8.685 -2.808 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -0.955 7.250 -1.426 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 2.941 10.296 -0.781 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -1.027 9.066 0.235 1.00 0.00 H new ATOM 0 HH2 TRP A 34 0.895 10.569 0.550 1.00 0.00 H new ATOM 525 N ASP A 35 0.833 2.311 -3.984 1.00 0.00 N ATOM 526 CA ASP A 35 0.340 1.153 -4.718 1.00 0.00 C ATOM 527 C ASP A 35 0.910 -0.139 -4.140 1.00 0.00 C ATOM 528 O ASP A 35 1.732 -0.111 -3.224 1.00 0.00 O ATOM 529 CB ASP A 35 0.703 1.267 -6.198 1.00 0.00 C ATOM 530 CG ASP A 35 -0.298 0.567 -7.096 1.00 0.00 C ATOM 531 OD1 ASP A 35 -1.491 0.517 -6.730 1.00 0.00 O ATOM 532 OD2 ASP A 35 0.112 0.067 -8.165 1.00 0.00 O ATOM 0 H ASP A 35 1.842 2.318 -3.836 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.745 1.127 -4.620 1.00 0.00 H new ATOM 0 HB2 ASP A 35 0.761 2.320 -6.475 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.693 0.840 -6.360 1.00 0.00 H new ATOM 537 N ARG A 36 0.469 -1.269 -4.682 1.00 0.00 N ATOM 538 CA ARG A 36 0.933 -2.571 -4.218 1.00 0.00 C ATOM 539 C ARG A 36 2.456 -2.653 -4.263 1.00 0.00 C ATOM 540 O ARG A 36 3.123 -1.882 -4.954 1.00 0.00 O ATOM 541 CB ARG A 36 0.328 -3.686 -5.073 1.00 0.00 C ATOM 542 CG ARG A 36 -1.023 -4.172 -4.573 1.00 0.00 C ATOM 543 CD ARG A 36 -2.165 -3.383 -5.196 1.00 0.00 C ATOM 544 NE ARG A 36 -3.467 -3.828 -4.708 1.00 0.00 N ATOM 545 CZ ARG A 36 -4.595 -3.154 -4.904 1.00 0.00 C ATOM 546 NH1 ARG A 36 -4.579 -2.011 -5.575 1.00 0.00 N ATOM 547 NH2 ARG A 36 -5.741 -3.623 -4.429 1.00 0.00 N ATOM 0 H ARG A 36 -0.209 -1.309 -5.443 1.00 0.00 H new ATOM 0 HA ARG A 36 0.609 -2.697 -3.185 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.220 -3.329 -6.097 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.020 -4.528 -5.100 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.140 -5.230 -4.808 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.065 -4.080 -3.488 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.037 -2.324 -4.974 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.129 -3.488 -6.280 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.513 -4.704 -4.188 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.700 -1.647 -5.942 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.446 -1.495 -5.724 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.757 -4.502 -3.912 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.606 -3.104 -4.580 1.00 0.00 H new ATOM 561 N PRO A 37 3.021 -3.606 -3.508 1.00 0.00 N ATOM 562 CA PRO A 37 4.470 -3.811 -3.443 1.00 0.00 C ATOM 563 C PRO A 37 5.035 -4.369 -4.745 1.00 0.00 C ATOM 564 O PRO A 37 6.237 -4.282 -5.000 1.00 0.00 O ATOM 565 CB PRO A 37 4.636 -4.826 -2.309 1.00 0.00 C ATOM 566 CG PRO A 37 3.339 -5.557 -2.264 1.00 0.00 C ATOM 567 CD PRO A 37 2.286 -4.559 -2.658 1.00 0.00 C ATOM 0 HA PRO A 37 5.006 -2.877 -3.278 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.467 -5.505 -2.503 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.844 -4.330 -1.361 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.346 -6.407 -2.947 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.148 -5.952 -1.266 1.00 0.00 H new ATOM 0 HD2 PRO A 37 1.467 -5.032 -3.200 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.851 -4.068 -1.787 1.00 0.00 H new ATOM 575 N SER A 38 4.162 -4.945 -5.565 1.00 0.00 N ATOM 576 CA SER A 38 4.574 -5.521 -6.838 1.00 0.00 C ATOM 577 C SER A 38 3.380 -5.682 -7.774 1.00 0.00 C ATOM 578 O SER A 38 2.424 -6.392 -7.466 1.00 0.00 O ATOM 579 CB SER A 38 5.247 -6.876 -6.616 1.00 0.00 C ATOM 580 OG SER A 38 4.602 -7.602 -5.582 1.00 0.00 O ATOM 0 H SER A 38 3.164 -5.025 -5.370 1.00 0.00 H new ATOM 0 HA SER A 38 5.288 -4.840 -7.301 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.223 -7.454 -7.540 1.00 0.00 H new ATOM 0 HB3 SER A 38 6.296 -6.727 -6.361 1.00 0.00 H new ATOM 0 HG SER A 38 5.050 -8.465 -5.460 1.00 0.00 H new ATOM 586 N GLY A 39 3.442 -5.014 -8.924 1.00 0.00 N ATOM 587 CA GLY A 39 2.360 -5.094 -9.888 1.00 0.00 C ATOM 588 C GLY A 39 2.603 -4.224 -11.105 1.00 0.00 C ATOM 589 O GLY A 39 3.502 -3.383 -11.123 1.00 0.00 O ATOM 0 H GLY A 39 4.222 -4.420 -9.204 1.00 0.00 H new ATOM 0 HA2 GLY A 39 2.235 -6.130 -10.204 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.428 -4.792 -9.410 1.00 0.00 H new ATOM 593 N PRO A 40 1.788 -4.424 -12.151 1.00 0.00 N ATOM 594 CA PRO A 40 1.899 -3.660 -13.398 1.00 0.00 C ATOM 595 C PRO A 40 1.481 -2.205 -13.226 1.00 0.00 C ATOM 596 O PRO A 40 1.191 -1.760 -12.115 1.00 0.00 O ATOM 597 CB PRO A 40 0.939 -4.385 -14.344 1.00 0.00 C ATOM 598 CG PRO A 40 -0.055 -5.039 -13.448 1.00 0.00 C ATOM 599 CD PRO A 40 0.696 -5.410 -12.199 1.00 0.00 C ATOM 0 HA PRO A 40 2.926 -3.618 -13.761 1.00 0.00 H new ATOM 0 HB2 PRO A 40 0.456 -3.688 -15.029 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.464 -5.119 -14.955 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.880 -4.364 -13.221 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -0.486 -5.921 -13.921 1.00 0.00 H new ATOM 0 HD2 PRO A 40 0.061 -5.349 -11.315 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.078 -6.430 -12.248 1.00 0.00 H new ATOM 607 N SER A 41 1.452 -1.467 -14.331 1.00 0.00 N ATOM 608 CA SER A 41 1.072 -0.060 -14.302 1.00 0.00 C ATOM 609 C SER A 41 -0.324 0.139 -14.884 1.00 0.00 C ATOM 610 O SER A 41 -0.479 0.388 -16.081 1.00 0.00 O ATOM 611 CB SER A 41 2.086 0.781 -15.079 1.00 0.00 C ATOM 612 OG SER A 41 3.386 0.651 -14.527 1.00 0.00 O ATOM 0 H SER A 41 1.687 -1.821 -15.258 1.00 0.00 H new ATOM 0 HA SER A 41 1.062 0.266 -13.262 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.098 0.469 -16.123 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.783 1.828 -15.063 1.00 0.00 H new ATOM 0 HG SER A 41 4.016 1.197 -15.042 1.00 0.00 H new ATOM 618 N SER A 42 -1.337 0.027 -14.031 1.00 0.00 N ATOM 619 CA SER A 42 -2.721 0.189 -14.462 1.00 0.00 C ATOM 620 C SER A 42 -3.580 0.736 -13.327 1.00 0.00 C ATOM 621 O SER A 42 -3.617 0.172 -12.233 1.00 0.00 O ATOM 622 CB SER A 42 -3.285 -1.146 -14.949 1.00 0.00 C ATOM 623 OG SER A 42 -2.787 -2.224 -14.176 1.00 0.00 O ATOM 0 H SER A 42 -1.226 -0.175 -13.037 1.00 0.00 H new ATOM 0 HA SER A 42 -2.740 0.903 -15.285 1.00 0.00 H new ATOM 0 HB2 SER A 42 -4.373 -1.127 -14.892 1.00 0.00 H new ATOM 0 HB3 SER A 42 -3.023 -1.294 -15.997 1.00 0.00 H new ATOM 0 HG SER A 42 -3.164 -3.066 -14.507 1.00 0.00 H new ATOM 629 N GLY A 43 -4.275 1.838 -13.596 1.00 0.00 N ATOM 630 CA GLY A 43 -5.126 2.442 -12.588 1.00 0.00 C ATOM 631 C GLY A 43 -6.588 2.083 -12.771 1.00 0.00 C ATOM 632 O GLY A 43 -7.154 1.420 -11.905 1.00 0.00 O ATOM 0 H GLY A 43 -4.263 2.322 -14.494 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -4.797 2.121 -11.600 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -5.014 3.526 -12.624 1.00 0.00 H new TER 636 GLY A 43