USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 314 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -115:sc= 0.0568 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0997 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0686 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot -160:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -2.34! C(o=-2.3!,f=-2.9!) USER MOD Single : A 32 HIS : no HE2:sc= -3.38 K(o=-3.4,f=-6.4!) USER MOD Single : A 33 LYS NZ :NH3+ -166:sc= -0.0318 (180deg=-0.231) USER MOD Single : A 36 THR OG1 : rot -66:sc= 0.784 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.031 5.197 -1.976 1.00 0.00 N ATOM 2 CA GLY A 1 -15.322 5.728 -3.126 1.00 0.00 C ATOM 3 C GLY A 1 -14.166 6.625 -2.731 1.00 0.00 C ATOM 4 O GLY A 1 -14.101 7.103 -1.599 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.916 4.164 -1.944 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.644 5.615 -1.106 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.041 5.431 -2.053 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.947 4.902 -3.731 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.017 6.290 -3.750 1.00 0.00 H new ATOM 8 N SER A 2 -13.250 6.853 -3.667 1.00 0.00 N ATOM 9 CA SER A 2 -12.087 7.694 -3.409 1.00 0.00 C ATOM 10 C SER A 2 -12.092 8.921 -4.316 1.00 0.00 C ATOM 11 O SER A 2 -12.466 8.839 -5.486 1.00 0.00 O ATOM 12 CB SER A 2 -10.798 6.897 -3.616 1.00 0.00 C ATOM 13 OG SER A 2 -9.674 7.607 -3.124 1.00 0.00 O ATOM 0 H SER A 2 -13.291 6.467 -4.610 1.00 0.00 H new ATOM 0 HA SER A 2 -12.135 8.030 -2.373 1.00 0.00 H new ATOM 0 HB2 SER A 2 -10.876 5.936 -3.108 1.00 0.00 H new ATOM 0 HB3 SER A 2 -10.663 6.687 -4.677 1.00 0.00 H new ATOM 0 HG SER A 2 -8.863 7.075 -3.267 1.00 0.00 H new ATOM 19 N SER A 3 -11.672 10.056 -3.768 1.00 0.00 N ATOM 20 CA SER A 3 -11.631 11.302 -4.526 1.00 0.00 C ATOM 21 C SER A 3 -10.562 12.239 -3.973 1.00 0.00 C ATOM 22 O SER A 3 -9.908 11.934 -2.977 1.00 0.00 O ATOM 23 CB SER A 3 -12.997 11.990 -4.492 1.00 0.00 C ATOM 24 OG SER A 3 -14.012 11.133 -4.986 1.00 0.00 O ATOM 0 H SER A 3 -11.355 10.139 -2.802 1.00 0.00 H new ATOM 0 HA SER A 3 -11.379 11.062 -5.559 1.00 0.00 H new ATOM 0 HB2 SER A 3 -13.233 12.287 -3.470 1.00 0.00 H new ATOM 0 HB3 SER A 3 -12.964 12.901 -5.089 1.00 0.00 H new ATOM 0 HG SER A 3 -14.875 11.595 -4.952 1.00 0.00 H new ATOM 30 N GLY A 4 -10.392 13.384 -4.628 1.00 0.00 N ATOM 31 CA GLY A 4 -9.402 14.350 -4.188 1.00 0.00 C ATOM 32 C GLY A 4 -9.622 15.722 -4.793 1.00 0.00 C ATOM 33 O GLY A 4 -10.170 15.845 -5.888 1.00 0.00 O ATOM 0 H GLY A 4 -10.922 13.660 -5.455 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.432 14.427 -3.101 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.407 13.994 -4.455 1.00 0.00 H new ATOM 37 N SER A 5 -9.195 16.758 -4.077 1.00 0.00 N ATOM 38 CA SER A 5 -9.354 18.129 -4.548 1.00 0.00 C ATOM 39 C SER A 5 -8.430 19.075 -3.786 1.00 0.00 C ATOM 40 O SER A 5 -8.015 18.785 -2.664 1.00 0.00 O ATOM 41 CB SER A 5 -10.807 18.580 -4.390 1.00 0.00 C ATOM 42 OG SER A 5 -11.104 19.658 -5.260 1.00 0.00 O ATOM 0 H SER A 5 -8.737 16.674 -3.170 1.00 0.00 H new ATOM 0 HA SER A 5 -9.085 18.158 -5.604 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.475 17.745 -4.600 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.987 18.881 -3.358 1.00 0.00 H new ATOM 0 HG SER A 5 -12.039 19.926 -5.141 1.00 0.00 H new ATOM 48 N SER A 6 -8.112 20.207 -4.405 1.00 0.00 N ATOM 49 CA SER A 6 -7.235 21.195 -3.788 1.00 0.00 C ATOM 50 C SER A 6 -7.761 21.608 -2.417 1.00 0.00 C ATOM 51 O SER A 6 -8.956 21.840 -2.242 1.00 0.00 O ATOM 52 CB SER A 6 -7.104 22.425 -4.689 1.00 0.00 C ATOM 53 OG SER A 6 -6.200 23.367 -4.137 1.00 0.00 O ATOM 0 H SER A 6 -8.448 20.463 -5.333 1.00 0.00 H new ATOM 0 HA SER A 6 -6.252 20.742 -3.659 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.759 22.121 -5.677 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.082 22.889 -4.821 1.00 0.00 H new ATOM 0 HG SER A 6 -6.132 24.143 -4.732 1.00 0.00 H new ATOM 59 N GLY A 7 -6.857 21.699 -1.446 1.00 0.00 N ATOM 60 CA GLY A 7 -7.248 22.084 -0.102 1.00 0.00 C ATOM 61 C GLY A 7 -6.063 22.196 0.837 1.00 0.00 C ATOM 62 O GLY A 7 -5.211 23.070 0.673 1.00 0.00 O ATOM 0 H GLY A 7 -5.861 21.513 -1.566 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.770 23.040 -0.139 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.952 21.351 0.292 1.00 0.00 H new ATOM 66 N THR A 8 -6.007 21.309 1.826 1.00 0.00 N ATOM 67 CA THR A 8 -4.920 21.314 2.796 1.00 0.00 C ATOM 68 C THR A 8 -3.578 21.058 2.119 1.00 0.00 C ATOM 69 O THR A 8 -2.673 21.890 2.179 1.00 0.00 O ATOM 70 CB THR A 8 -5.140 20.253 3.891 1.00 0.00 C ATOM 71 OG1 THR A 8 -5.403 18.979 3.293 1.00 0.00 O ATOM 72 CG2 THR A 8 -6.298 20.643 4.797 1.00 0.00 C ATOM 0 H THR A 8 -6.702 20.578 1.976 1.00 0.00 H new ATOM 0 HA THR A 8 -4.910 22.303 3.255 1.00 0.00 H new ATOM 0 HB THR A 8 -4.234 20.191 4.493 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.540 18.310 3.996 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.434 19.879 5.562 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.081 21.599 5.273 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.209 20.731 4.205 1.00 0.00 H new ATOM 80 N GLY A 9 -3.456 19.902 1.475 1.00 0.00 N ATOM 81 CA GLY A 9 -2.220 19.558 0.795 1.00 0.00 C ATOM 82 C GLY A 9 -1.763 18.147 1.103 1.00 0.00 C ATOM 83 O GLY A 9 -1.085 17.912 2.103 1.00 0.00 O ATOM 0 H GLY A 9 -4.190 19.197 1.412 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.359 19.665 -0.281 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.440 20.261 1.087 1.00 0.00 H new ATOM 87 N GLU A 10 -2.135 17.204 0.243 1.00 0.00 N ATOM 88 CA GLU A 10 -1.759 15.808 0.430 1.00 0.00 C ATOM 89 C GLU A 10 -0.462 15.489 -0.307 1.00 0.00 C ATOM 90 O GLU A 10 0.032 16.295 -1.096 1.00 0.00 O ATOM 91 CB GLU A 10 -2.877 14.886 -0.061 1.00 0.00 C ATOM 92 CG GLU A 10 -3.968 14.648 0.970 1.00 0.00 C ATOM 93 CD GLU A 10 -3.488 13.823 2.148 1.00 0.00 C ATOM 94 OE1 GLU A 10 -3.145 12.640 1.943 1.00 0.00 O ATOM 95 OE2 GLU A 10 -3.456 14.361 3.274 1.00 0.00 O ATOM 0 H GLU A 10 -2.696 17.382 -0.590 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.601 15.641 1.495 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.324 15.316 -0.957 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.446 13.927 -0.349 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.338 15.608 1.330 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.808 14.141 0.494 1.00 0.00 H new ATOM 102 N LYS A 11 0.087 14.308 -0.043 1.00 0.00 N ATOM 103 CA LYS A 11 1.327 13.881 -0.680 1.00 0.00 C ATOM 104 C LYS A 11 1.065 13.373 -2.094 1.00 0.00 C ATOM 105 O LYS A 11 0.249 12.478 -2.317 1.00 0.00 O ATOM 106 CB LYS A 11 2.000 12.785 0.150 1.00 0.00 C ATOM 107 CG LYS A 11 2.877 13.322 1.268 1.00 0.00 C ATOM 108 CD LYS A 11 2.074 13.584 2.531 1.00 0.00 C ATOM 109 CE LYS A 11 2.927 13.414 3.779 1.00 0.00 C ATOM 110 NZ LYS A 11 2.158 13.708 5.020 1.00 0.00 N ATOM 0 H LYS A 11 -0.308 13.629 0.608 1.00 0.00 H new ATOM 0 HA LYS A 11 1.991 14.743 -0.739 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.232 12.142 0.579 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.606 12.162 -0.508 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.672 12.608 1.483 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.357 14.245 0.943 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.667 14.595 2.502 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.226 12.900 2.573 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.309 12.394 3.822 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.791 14.076 3.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.774 13.581 5.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.814 14.689 4.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.348 13.059 5.088 1.00 0.00 H new ATOM 124 N PRO A 12 1.772 13.955 -3.074 1.00 0.00 N ATOM 125 CA PRO A 12 1.634 13.576 -4.483 1.00 0.00 C ATOM 126 C PRO A 12 2.198 12.188 -4.767 1.00 0.00 C ATOM 127 O PRO A 12 1.629 11.423 -5.546 1.00 0.00 O ATOM 128 CB PRO A 12 2.447 14.644 -5.219 1.00 0.00 C ATOM 129 CG PRO A 12 3.443 15.119 -4.218 1.00 0.00 C ATOM 130 CD PRO A 12 2.762 15.029 -2.881 1.00 0.00 C ATOM 0 HA PRO A 12 0.590 13.528 -4.792 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.938 14.231 -6.100 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.810 15.460 -5.562 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.342 14.503 -4.240 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.752 16.142 -4.430 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.468 14.787 -2.086 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.285 15.971 -2.609 1.00 0.00 H new ATOM 138 N PHE A 13 3.320 11.868 -4.130 1.00 0.00 N ATOM 139 CA PHE A 13 3.961 10.571 -4.316 1.00 0.00 C ATOM 140 C PHE A 13 3.385 9.537 -3.353 1.00 0.00 C ATOM 141 O PHE A 13 3.363 9.746 -2.140 1.00 0.00 O ATOM 142 CB PHE A 13 5.472 10.692 -4.108 1.00 0.00 C ATOM 143 CG PHE A 13 6.149 11.569 -5.122 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.387 11.108 -6.407 1.00 0.00 C ATOM 145 CD2 PHE A 13 6.547 12.854 -4.791 1.00 0.00 C ATOM 146 CE1 PHE A 13 7.010 11.913 -7.342 1.00 0.00 C ATOM 147 CE2 PHE A 13 7.170 13.664 -5.722 1.00 0.00 C ATOM 148 CZ PHE A 13 7.401 13.193 -7.000 1.00 0.00 C ATOM 0 H PHE A 13 3.804 12.489 -3.481 1.00 0.00 H new ATOM 0 HA PHE A 13 3.766 10.240 -5.336 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.663 11.089 -3.111 1.00 0.00 H new ATOM 0 HB3 PHE A 13 5.916 9.697 -4.145 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.082 10.109 -6.681 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.368 13.227 -3.793 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.191 11.541 -8.340 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.476 14.664 -5.451 1.00 0.00 H new ATOM 0 HZ PHE A 13 7.886 13.824 -7.730 1.00 0.00 H new ATOM 158 N LYS A 14 2.919 8.421 -3.903 1.00 0.00 N ATOM 159 CA LYS A 14 2.343 7.353 -3.095 1.00 0.00 C ATOM 160 C LYS A 14 2.857 5.990 -3.549 1.00 0.00 C ATOM 161 O LYS A 14 2.974 5.726 -4.746 1.00 0.00 O ATOM 162 CB LYS A 14 0.815 7.387 -3.182 1.00 0.00 C ATOM 163 CG LYS A 14 0.215 8.731 -2.806 1.00 0.00 C ATOM 164 CD LYS A 14 -1.261 8.607 -2.465 1.00 0.00 C ATOM 165 CE LYS A 14 -1.469 8.307 -0.989 1.00 0.00 C ATOM 166 NZ LYS A 14 -2.764 7.614 -0.741 1.00 0.00 N ATOM 0 H LYS A 14 2.929 8.233 -4.905 1.00 0.00 H new ATOM 0 HA LYS A 14 2.646 7.511 -2.060 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.511 7.134 -4.198 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.405 6.619 -2.526 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.753 9.145 -1.953 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.341 9.431 -3.632 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.774 9.533 -2.725 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.709 7.815 -3.065 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.650 7.687 -0.625 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.440 9.237 -0.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.868 7.427 0.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.548 8.216 -1.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.781 6.714 -1.262 1.00 0.00 H new ATOM 180 N CYS A 15 3.162 5.127 -2.585 1.00 0.00 N ATOM 181 CA CYS A 15 3.663 3.791 -2.884 1.00 0.00 C ATOM 182 C CYS A 15 2.582 2.940 -3.544 1.00 0.00 C ATOM 183 O CYS A 15 1.491 2.772 -3.000 1.00 0.00 O ATOM 184 CB CYS A 15 4.155 3.110 -1.606 1.00 0.00 C ATOM 185 SG CYS A 15 5.068 1.560 -1.893 1.00 0.00 S ATOM 0 H CYS A 15 3.071 5.330 -1.590 1.00 0.00 H new ATOM 0 HA CYS A 15 4.497 3.890 -3.579 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.798 3.802 -1.063 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.298 2.901 -0.965 1.00 0.00 H new ATOM 190 N VAL A 16 2.894 2.405 -4.720 1.00 0.00 N ATOM 191 CA VAL A 16 1.951 1.570 -5.455 1.00 0.00 C ATOM 192 C VAL A 16 1.850 0.181 -4.836 1.00 0.00 C ATOM 193 O VAL A 16 1.069 -0.655 -5.289 1.00 0.00 O ATOM 194 CB VAL A 16 2.356 1.434 -6.934 1.00 0.00 C ATOM 195 CG1 VAL A 16 3.532 0.481 -7.080 1.00 0.00 C ATOM 196 CG2 VAL A 16 1.173 0.965 -7.769 1.00 0.00 C ATOM 0 H VAL A 16 3.793 2.535 -5.184 1.00 0.00 H new ATOM 0 HA VAL A 16 0.980 2.062 -5.397 1.00 0.00 H new ATOM 0 HB VAL A 16 2.665 2.413 -7.300 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.804 0.397 -8.132 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.382 0.863 -6.515 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.254 -0.501 -6.698 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.477 0.874 -8.812 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.832 -0.004 -7.405 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.362 1.689 -7.689 1.00 0.00 H new ATOM 206 N GLU A 17 2.646 -0.059 -3.799 1.00 0.00 N ATOM 207 CA GLU A 17 2.646 -1.348 -3.118 1.00 0.00 C ATOM 208 C GLU A 17 1.751 -1.312 -1.883 1.00 0.00 C ATOM 209 O GLU A 17 1.085 -2.295 -1.556 1.00 0.00 O ATOM 210 CB GLU A 17 4.071 -1.739 -2.718 1.00 0.00 C ATOM 211 CG GLU A 17 5.050 -1.745 -3.880 1.00 0.00 C ATOM 212 CD GLU A 17 6.154 -2.770 -3.708 1.00 0.00 C ATOM 213 OE1 GLU A 17 5.840 -3.928 -3.364 1.00 0.00 O ATOM 214 OE2 GLU A 17 7.332 -2.413 -3.917 1.00 0.00 O ATOM 0 H GLU A 17 3.299 0.622 -3.412 1.00 0.00 H new ATOM 0 HA GLU A 17 2.252 -2.094 -3.808 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.429 -1.046 -1.956 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.053 -2.730 -2.264 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.510 -1.950 -4.804 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.492 -0.754 -3.983 1.00 0.00 H new ATOM 221 N CYS A 18 1.741 -0.172 -1.201 1.00 0.00 N ATOM 222 CA CYS A 18 0.930 -0.006 -0.001 1.00 0.00 C ATOM 223 C CYS A 18 0.050 1.237 -0.107 1.00 0.00 C ATOM 224 O CYS A 18 -1.099 1.236 0.333 1.00 0.00 O ATOM 225 CB CYS A 18 1.825 0.094 1.236 1.00 0.00 C ATOM 226 SG CYS A 18 3.061 1.429 1.153 1.00 0.00 S ATOM 0 H CYS A 18 2.286 0.651 -1.459 1.00 0.00 H new ATOM 0 HA CYS A 18 0.285 -0.880 0.095 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.198 0.248 2.114 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.341 -0.856 1.376 1.00 0.00 H new ATOM 231 N GLY A 19 0.599 2.295 -0.695 1.00 0.00 N ATOM 232 CA GLY A 19 -0.150 3.529 -0.849 1.00 0.00 C ATOM 233 C GLY A 19 0.244 4.578 0.173 1.00 0.00 C ATOM 234 O GLY A 19 -0.587 5.375 0.607 1.00 0.00 O ATOM 0 H GLY A 19 1.548 2.320 -1.067 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.010 3.925 -1.852 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.215 3.318 -0.756 1.00 0.00 H new ATOM 238 N LYS A 20 1.516 4.576 0.559 1.00 0.00 N ATOM 239 CA LYS A 20 2.020 5.534 1.537 1.00 0.00 C ATOM 240 C LYS A 20 2.047 6.943 0.954 1.00 0.00 C ATOM 241 O LYS A 20 1.588 7.172 -0.165 1.00 0.00 O ATOM 242 CB LYS A 20 3.423 5.133 1.996 1.00 0.00 C ATOM 243 CG LYS A 20 3.432 4.283 3.255 1.00 0.00 C ATOM 244 CD LYS A 20 4.702 4.493 4.062 1.00 0.00 C ATOM 245 CE LYS A 20 4.965 3.327 5.002 1.00 0.00 C ATOM 246 NZ LYS A 20 4.104 3.389 6.216 1.00 0.00 N ATOM 0 H LYS A 20 2.216 3.922 0.210 1.00 0.00 H new ATOM 0 HA LYS A 20 1.348 5.528 2.395 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.915 4.584 1.194 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.010 6.034 2.172 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.565 4.531 3.868 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.341 3.231 2.985 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.548 4.614 3.386 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.620 5.415 4.638 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.785 2.389 4.477 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.014 3.330 5.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.313 2.577 6.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.294 4.272 6.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.103 3.361 5.934 1.00 0.00 H new ATOM 260 N GLY A 21 2.589 7.885 1.720 1.00 0.00 N ATOM 261 CA GLY A 21 2.667 9.260 1.262 1.00 0.00 C ATOM 262 C GLY A 21 4.022 9.885 1.531 1.00 0.00 C ATOM 263 O GLY A 21 4.418 10.053 2.684 1.00 0.00 O ATOM 0 H GLY A 21 2.975 7.720 2.650 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.460 9.296 0.192 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.894 9.849 1.756 1.00 0.00 H new ATOM 267 N PHE A 22 4.736 10.229 0.464 1.00 0.00 N ATOM 268 CA PHE A 22 6.055 10.836 0.591 1.00 0.00 C ATOM 269 C PHE A 22 6.062 12.248 0.011 1.00 0.00 C ATOM 270 O PHE A 22 5.033 12.749 -0.442 1.00 0.00 O ATOM 271 CB PHE A 22 7.105 9.977 -0.117 1.00 0.00 C ATOM 272 CG PHE A 22 7.160 8.563 0.385 1.00 0.00 C ATOM 273 CD1 PHE A 22 6.132 7.676 0.111 1.00 0.00 C ATOM 274 CD2 PHE A 22 8.240 8.120 1.132 1.00 0.00 C ATOM 275 CE1 PHE A 22 6.179 6.373 0.571 1.00 0.00 C ATOM 276 CE2 PHE A 22 8.293 6.819 1.594 1.00 0.00 C ATOM 277 CZ PHE A 22 7.261 5.945 1.315 1.00 0.00 C ATOM 0 H PHE A 22 4.423 10.098 -0.498 1.00 0.00 H new ATOM 0 HA PHE A 22 6.299 10.896 1.652 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.893 9.967 -1.186 1.00 0.00 H new ATOM 0 HB3 PHE A 22 8.085 10.437 0.009 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.283 8.006 -0.469 1.00 0.00 H new ATOM 0 HD2 PHE A 22 9.049 8.799 1.355 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.371 5.691 0.349 1.00 0.00 H new ATOM 0 HE2 PHE A 22 9.141 6.486 2.173 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.300 4.929 1.678 1.00 0.00 H new ATOM 287 N SER A 23 7.230 12.883 0.030 1.00 0.00 N ATOM 288 CA SER A 23 7.371 14.238 -0.489 1.00 0.00 C ATOM 289 C SER A 23 7.998 14.225 -1.880 1.00 0.00 C ATOM 290 O SER A 23 7.623 15.012 -2.749 1.00 0.00 O ATOM 291 CB SER A 23 8.223 15.084 0.459 1.00 0.00 C ATOM 292 OG SER A 23 9.456 14.446 0.742 1.00 0.00 O ATOM 0 H SER A 23 8.092 12.481 0.399 1.00 0.00 H new ATOM 0 HA SER A 23 6.376 14.678 -0.562 1.00 0.00 H new ATOM 0 HB2 SER A 23 8.409 16.061 0.012 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.678 15.257 1.387 1.00 0.00 H new ATOM 0 HG SER A 23 9.837 14.820 1.564 1.00 0.00 H new ATOM 298 N ARG A 24 8.955 13.325 -2.082 1.00 0.00 N ATOM 299 CA ARG A 24 9.635 13.209 -3.366 1.00 0.00 C ATOM 300 C ARG A 24 9.768 11.747 -3.781 1.00 0.00 C ATOM 301 O ARG A 24 9.938 10.865 -2.939 1.00 0.00 O ATOM 302 CB ARG A 24 11.019 13.857 -3.294 1.00 0.00 C ATOM 303 CG ARG A 24 11.877 13.337 -2.152 1.00 0.00 C ATOM 304 CD ARG A 24 12.972 14.325 -1.782 1.00 0.00 C ATOM 305 NE ARG A 24 12.531 15.276 -0.765 1.00 0.00 N ATOM 306 CZ ARG A 24 12.575 15.030 0.539 1.00 0.00 C ATOM 307 NH1 ARG A 24 13.039 13.869 0.983 1.00 0.00 N ATOM 308 NH2 ARG A 24 12.156 15.945 1.403 1.00 0.00 N ATOM 0 H ARG A 24 9.277 12.666 -1.373 1.00 0.00 H new ATOM 0 HA ARG A 24 9.036 13.728 -4.114 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.540 13.686 -4.236 1.00 0.00 H new ATOM 0 HB3 ARG A 24 10.901 14.935 -3.186 1.00 0.00 H new ATOM 0 HG2 ARG A 24 11.249 13.146 -1.282 1.00 0.00 H new ATOM 0 HG3 ARG A 24 12.325 12.385 -2.437 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.843 13.781 -1.416 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.287 14.868 -2.673 1.00 0.00 H new ATOM 0 HE ARG A 24 12.169 16.179 -1.073 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.363 13.163 0.322 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.072 13.683 1.985 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.799 16.839 1.066 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.190 15.754 2.404 1.00 0.00 H new ATOM 322 N ARG A 25 9.688 11.497 -5.084 1.00 0.00 N ATOM 323 CA ARG A 25 9.796 10.142 -5.610 1.00 0.00 C ATOM 324 C ARG A 25 11.014 9.429 -5.030 1.00 0.00 C ATOM 325 O ARG A 25 11.022 8.206 -4.890 1.00 0.00 O ATOM 326 CB ARG A 25 9.889 10.171 -7.137 1.00 0.00 C ATOM 327 CG ARG A 25 11.266 10.552 -7.656 1.00 0.00 C ATOM 328 CD ARG A 25 11.387 12.054 -7.863 1.00 0.00 C ATOM 329 NE ARG A 25 10.927 12.463 -9.187 1.00 0.00 N ATOM 330 CZ ARG A 25 10.653 13.721 -9.513 1.00 0.00 C ATOM 331 NH1 ARG A 25 10.793 14.688 -8.616 1.00 0.00 N ATOM 332 NH2 ARG A 25 10.238 14.015 -10.739 1.00 0.00 N ATOM 0 H ARG A 25 9.549 12.215 -5.795 1.00 0.00 H new ATOM 0 HA ARG A 25 8.901 9.593 -5.317 1.00 0.00 H new ATOM 0 HB2 ARG A 25 9.622 9.189 -7.528 1.00 0.00 H new ATOM 0 HB3 ARG A 25 9.156 10.878 -7.524 1.00 0.00 H new ATOM 0 HG2 ARG A 25 12.027 10.218 -6.951 1.00 0.00 H new ATOM 0 HG3 ARG A 25 11.456 10.037 -8.598 1.00 0.00 H new ATOM 0 HD2 ARG A 25 10.805 12.573 -7.101 1.00 0.00 H new ATOM 0 HD3 ARG A 25 12.426 12.355 -7.731 1.00 0.00 H new ATOM 0 HE ARG A 25 10.810 11.743 -9.900 1.00 0.00 H new ATOM 0 HH11 ARG A 25 11.112 14.466 -7.673 1.00 0.00 H new ATOM 0 HH12 ARG A 25 10.582 15.653 -8.869 1.00 0.00 H new ATOM 0 HH21 ARG A 25 10.129 13.274 -11.432 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.028 14.981 -10.988 1.00 0.00 H new ATOM 346 N SER A 26 12.042 10.203 -4.693 1.00 0.00 N ATOM 347 CA SER A 26 13.266 9.645 -4.132 1.00 0.00 C ATOM 348 C SER A 26 13.000 9.010 -2.770 1.00 0.00 C ATOM 349 O SER A 26 13.496 7.924 -2.472 1.00 0.00 O ATOM 350 CB SER A 26 14.333 10.734 -3.999 1.00 0.00 C ATOM 351 OG SER A 26 14.790 11.157 -5.272 1.00 0.00 O ATOM 0 H SER A 26 12.051 11.217 -4.799 1.00 0.00 H new ATOM 0 HA SER A 26 13.627 8.872 -4.810 1.00 0.00 H new ATOM 0 HB2 SER A 26 13.923 11.585 -3.455 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.172 10.356 -3.415 1.00 0.00 H new ATOM 0 HG SER A 26 15.470 11.854 -5.161 1.00 0.00 H new ATOM 357 N ALA A 27 12.213 9.696 -1.948 1.00 0.00 N ATOM 358 CA ALA A 27 11.878 9.199 -0.619 1.00 0.00 C ATOM 359 C ALA A 27 10.915 8.019 -0.701 1.00 0.00 C ATOM 360 O ALA A 27 10.866 7.182 0.201 1.00 0.00 O ATOM 361 CB ALA A 27 11.279 10.314 0.225 1.00 0.00 C ATOM 0 H ALA A 27 11.795 10.598 -2.179 1.00 0.00 H new ATOM 0 HA ALA A 27 12.796 8.852 -0.145 1.00 0.00 H new ATOM 0 HB1 ALA A 27 11.033 9.929 1.215 1.00 0.00 H new ATOM 0 HB2 ALA A 27 12.000 11.126 0.320 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.374 10.687 -0.254 1.00 0.00 H new ATOM 367 N LEU A 28 10.150 7.960 -1.786 1.00 0.00 N ATOM 368 CA LEU A 28 9.188 6.882 -1.985 1.00 0.00 C ATOM 369 C LEU A 28 9.847 5.678 -2.649 1.00 0.00 C ATOM 370 O LEU A 28 9.429 4.539 -2.447 1.00 0.00 O ATOM 371 CB LEU A 28 8.015 7.370 -2.837 1.00 0.00 C ATOM 372 CG LEU A 28 7.201 6.285 -3.543 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.624 5.307 -2.531 1.00 0.00 C ATOM 374 CD2 LEU A 28 6.092 6.909 -4.378 1.00 0.00 C ATOM 0 H LEU A 28 10.177 8.646 -2.541 1.00 0.00 H new ATOM 0 HA LEU A 28 8.817 6.575 -1.007 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.342 7.943 -2.199 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.401 8.056 -3.592 1.00 0.00 H new ATOM 0 HG LEU A 28 7.865 5.735 -4.210 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.048 4.542 -3.052 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.436 4.836 -1.977 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.974 5.842 -1.838 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.523 6.122 -4.873 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.429 7.484 -3.731 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.529 7.568 -5.128 1.00 0.00 H new ATOM 386 N ASN A 29 10.883 5.939 -3.441 1.00 0.00 N ATOM 387 CA ASN A 29 11.602 4.877 -4.134 1.00 0.00 C ATOM 388 C ASN A 29 12.458 4.074 -3.159 1.00 0.00 C ATOM 389 O ASN A 29 12.651 2.870 -3.331 1.00 0.00 O ATOM 390 CB ASN A 29 12.482 5.465 -5.238 1.00 0.00 C ATOM 391 CG ASN A 29 11.669 6.075 -6.363 1.00 0.00 C ATOM 392 OD1 ASN A 29 10.558 5.630 -6.652 1.00 0.00 O ATOM 393 ND2 ASN A 29 12.220 7.099 -7.004 1.00 0.00 N ATOM 0 H ASN A 29 11.243 6.877 -3.618 1.00 0.00 H new ATOM 0 HA ASN A 29 10.868 4.207 -4.582 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.135 6.226 -4.811 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.125 4.683 -5.641 1.00 0.00 H new ATOM 0 HD21 ASN A 29 11.720 7.550 -7.770 1.00 0.00 H new ATOM 0 HD22 ASN A 29 13.143 7.435 -6.730 1.00 0.00 H new ATOM 400 N VAL A 30 12.969 4.748 -2.134 1.00 0.00 N ATOM 401 CA VAL A 30 13.803 4.098 -1.130 1.00 0.00 C ATOM 402 C VAL A 30 12.983 3.147 -0.266 1.00 0.00 C ATOM 403 O VAL A 30 13.425 2.043 0.053 1.00 0.00 O ATOM 404 CB VAL A 30 14.496 5.131 -0.222 1.00 0.00 C ATOM 405 CG1 VAL A 30 13.471 6.066 0.403 1.00 0.00 C ATOM 406 CG2 VAL A 30 15.315 4.431 0.851 1.00 0.00 C ATOM 0 H VAL A 30 12.820 5.745 -1.977 1.00 0.00 H new ATOM 0 HA VAL A 30 14.562 3.531 -1.668 1.00 0.00 H new ATOM 0 HB VAL A 30 15.173 5.729 -0.832 1.00 0.00 H new ATOM 0 HG11 VAL A 30 13.979 6.789 1.041 1.00 0.00 H new ATOM 0 HG12 VAL A 30 12.932 6.593 -0.384 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.767 5.487 1.000 1.00 0.00 H new ATOM 0 HG21 VAL A 30 15.798 5.176 1.484 1.00 0.00 H new ATOM 0 HG22 VAL A 30 14.660 3.807 1.460 1.00 0.00 H new ATOM 0 HG23 VAL A 30 16.075 3.807 0.380 1.00 0.00 H new ATOM 416 N HIS A 31 11.784 3.582 0.109 1.00 0.00 N ATOM 417 CA HIS A 31 10.900 2.769 0.935 1.00 0.00 C ATOM 418 C HIS A 31 10.436 1.528 0.178 1.00 0.00 C ATOM 419 O HIS A 31 10.027 0.536 0.782 1.00 0.00 O ATOM 420 CB HIS A 31 9.689 3.588 1.384 1.00 0.00 C ATOM 421 CG HIS A 31 8.458 2.765 1.607 1.00 0.00 C ATOM 422 ND1 HIS A 31 8.239 2.035 2.757 1.00 0.00 N ATOM 423 CD2 HIS A 31 7.375 2.560 0.821 1.00 0.00 C ATOM 424 CE1 HIS A 31 7.075 1.416 2.667 1.00 0.00 C ATOM 425 NE2 HIS A 31 6.531 1.718 1.502 1.00 0.00 N ATOM 0 H HIS A 31 11.403 4.493 -0.146 1.00 0.00 H new ATOM 0 HA HIS A 31 11.459 2.449 1.814 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.937 4.112 2.307 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.476 4.348 0.633 1.00 0.00 H new ATOM 0 HD1 HIS A 31 8.876 1.981 3.552 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.206 2.981 -0.159 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.642 0.772 3.418 1.00 0.00 H new ATOM 433 N HIS A 32 10.503 1.591 -1.148 1.00 0.00 N ATOM 434 CA HIS A 32 10.090 0.473 -1.989 1.00 0.00 C ATOM 435 C HIS A 32 11.007 -0.729 -1.783 1.00 0.00 C ATOM 436 O HIS A 32 10.559 -1.876 -1.805 1.00 0.00 O ATOM 437 CB HIS A 32 10.093 0.885 -3.461 1.00 0.00 C ATOM 438 CG HIS A 32 8.789 1.457 -3.926 1.00 0.00 C ATOM 439 ND1 HIS A 32 8.370 1.405 -5.239 1.00 0.00 N ATOM 440 CD2 HIS A 32 7.808 2.094 -3.244 1.00 0.00 C ATOM 441 CE1 HIS A 32 7.188 1.986 -5.344 1.00 0.00 C ATOM 442 NE2 HIS A 32 6.825 2.413 -4.148 1.00 0.00 N ATOM 0 H HIS A 32 10.839 2.404 -1.663 1.00 0.00 H new ATOM 0 HA HIS A 32 9.078 0.189 -1.702 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.881 1.621 -3.622 1.00 0.00 H new ATOM 0 HB3 HIS A 32 10.338 0.016 -4.072 1.00 0.00 H new ATOM 0 HD1 HIS A 32 8.891 0.984 -6.008 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.800 2.311 -2.186 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.616 2.094 -6.254 1.00 0.00 H new ATOM 450 N LYS A 33 12.292 -0.459 -1.583 1.00 0.00 N ATOM 451 CA LYS A 33 13.273 -1.517 -1.372 1.00 0.00 C ATOM 452 C LYS A 33 12.847 -2.435 -0.231 1.00 0.00 C ATOM 453 O LYS A 33 13.232 -3.604 -0.184 1.00 0.00 O ATOM 454 CB LYS A 33 14.647 -0.914 -1.071 1.00 0.00 C ATOM 455 CG LYS A 33 15.348 -0.355 -2.296 1.00 0.00 C ATOM 456 CD LYS A 33 15.014 1.112 -2.508 1.00 0.00 C ATOM 457 CE LYS A 33 15.781 1.694 -3.686 1.00 0.00 C ATOM 458 NZ LYS A 33 17.251 1.690 -3.448 1.00 0.00 N ATOM 0 H LYS A 33 12.679 0.484 -1.563 1.00 0.00 H new ATOM 0 HA LYS A 33 13.335 -2.108 -2.286 1.00 0.00 H new ATOM 0 HB2 LYS A 33 14.532 -0.119 -0.334 1.00 0.00 H new ATOM 0 HB3 LYS A 33 15.279 -1.679 -0.619 1.00 0.00 H new ATOM 0 HG2 LYS A 33 16.426 -0.471 -2.184 1.00 0.00 H new ATOM 0 HG3 LYS A 33 15.055 -0.927 -3.177 1.00 0.00 H new ATOM 0 HD2 LYS A 33 13.943 1.221 -2.680 1.00 0.00 H new ATOM 0 HD3 LYS A 33 15.251 1.674 -1.605 1.00 0.00 H new ATOM 0 HE2 LYS A 33 15.557 1.119 -4.585 1.00 0.00 H new ATOM 0 HE3 LYS A 33 15.446 2.715 -3.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 17.718 2.298 -4.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 17.449 2.050 -2.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 17.614 0.719 -3.535 1.00 0.00 H new ATOM 472 N LEU A 34 12.049 -1.899 0.687 1.00 0.00 N ATOM 473 CA LEU A 34 11.569 -2.671 1.828 1.00 0.00 C ATOM 474 C LEU A 34 10.524 -3.692 1.393 1.00 0.00 C ATOM 475 O LEU A 34 10.478 -4.808 1.911 1.00 0.00 O ATOM 476 CB LEU A 34 10.978 -1.738 2.887 1.00 0.00 C ATOM 477 CG LEU A 34 11.880 -0.594 3.352 1.00 0.00 C ATOM 478 CD1 LEU A 34 11.062 0.478 4.056 1.00 0.00 C ATOM 479 CD2 LEU A 34 12.977 -1.118 4.267 1.00 0.00 C ATOM 0 H LEU A 34 11.721 -0.933 0.663 1.00 0.00 H new ATOM 0 HA LEU A 34 12.416 -3.206 2.256 1.00 0.00 H new ATOM 0 HB2 LEU A 34 10.057 -1.310 2.492 1.00 0.00 H new ATOM 0 HB3 LEU A 34 10.705 -2.335 3.757 1.00 0.00 H new ATOM 0 HG LEU A 34 12.349 -0.147 2.475 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.720 1.284 4.380 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.314 0.874 3.369 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.565 0.045 4.924 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.609 -0.290 4.588 1.00 0.00 H new ATOM 0 HD22 LEU A 34 12.527 -1.591 5.140 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.581 -1.849 3.729 1.00 0.00 H new ATOM 491 N HIS A 35 9.686 -3.304 0.437 1.00 0.00 N ATOM 492 CA HIS A 35 8.642 -4.188 -0.071 1.00 0.00 C ATOM 493 C HIS A 35 9.249 -5.415 -0.743 1.00 0.00 C ATOM 494 O HIS A 35 8.822 -6.545 -0.499 1.00 0.00 O ATOM 495 CB HIS A 35 7.748 -3.440 -1.060 1.00 0.00 C ATOM 496 CG HIS A 35 6.624 -2.695 -0.407 1.00 0.00 C ATOM 497 ND1 HIS A 35 5.488 -3.314 0.071 1.00 0.00 N ATOM 498 CD2 HIS A 35 6.467 -1.375 -0.152 1.00 0.00 C ATOM 499 CE1 HIS A 35 4.681 -2.407 0.590 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.251 -1.222 0.468 1.00 0.00 N ATOM 0 H HIS A 35 9.709 -2.383 -0.002 1.00 0.00 H new ATOM 0 HA HIS A 35 8.038 -4.520 0.774 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.357 -2.737 -1.628 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.334 -4.152 -1.774 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.301 -4.316 0.030 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.167 -0.589 -0.391 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.718 -2.601 1.038 1.00 0.00 H new ATOM 508 N THR A 36 10.247 -5.187 -1.591 1.00 0.00 N ATOM 509 CA THR A 36 10.911 -6.274 -2.300 1.00 0.00 C ATOM 510 C THR A 36 11.899 -6.999 -1.393 1.00 0.00 C ATOM 511 O THR A 36 13.111 -6.829 -1.518 1.00 0.00 O ATOM 512 CB THR A 36 11.657 -5.759 -3.545 1.00 0.00 C ATOM 513 OG1 THR A 36 12.536 -6.773 -4.044 1.00 0.00 O ATOM 514 CG2 THR A 36 12.454 -4.505 -3.219 1.00 0.00 C ATOM 0 H THR A 36 10.613 -4.259 -1.804 1.00 0.00 H new ATOM 0 HA THR A 36 10.132 -6.969 -2.614 1.00 0.00 H new ATOM 0 HB THR A 36 10.918 -5.512 -4.307 1.00 0.00 H new ATOM 0 HG1 THR A 36 13.242 -6.946 -3.387 1.00 0.00 H new ATOM 0 HG21 THR A 36 12.972 -4.160 -4.114 1.00 0.00 H new ATOM 0 HG22 THR A 36 11.778 -3.725 -2.868 1.00 0.00 H new ATOM 0 HG23 THR A 36 13.184 -4.730 -2.441 1.00 0.00 H new ATOM 522 N GLY A 37 11.372 -7.810 -0.481 1.00 0.00 N ATOM 523 CA GLY A 37 12.223 -8.550 0.433 1.00 0.00 C ATOM 524 C GLY A 37 11.817 -10.005 0.554 1.00 0.00 C ATOM 525 O GLY A 37 12.238 -10.841 -0.245 1.00 0.00 O ATOM 0 H GLY A 37 10.372 -7.968 -0.359 1.00 0.00 H new ATOM 0 HA2 GLY A 37 13.256 -8.492 0.090 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.187 -8.083 1.417 1.00 0.00 H new ATOM 529 N GLU A 38 10.998 -10.309 1.556 1.00 0.00 N ATOM 530 CA GLU A 38 10.538 -11.675 1.779 1.00 0.00 C ATOM 531 C GLU A 38 10.029 -12.296 0.481 1.00 0.00 C ATOM 532 O GLU A 38 9.996 -11.643 -0.563 1.00 0.00 O ATOM 533 CB GLU A 38 9.432 -11.698 2.836 1.00 0.00 C ATOM 534 CG GLU A 38 9.870 -11.159 4.187 1.00 0.00 C ATOM 535 CD GLU A 38 8.745 -11.148 5.204 1.00 0.00 C ATOM 536 OE1 GLU A 38 7.761 -10.409 4.991 1.00 0.00 O ATOM 537 OE2 GLU A 38 8.849 -11.877 6.212 1.00 0.00 O ATOM 0 H GLU A 38 10.640 -9.628 2.226 1.00 0.00 H new ATOM 0 HA GLU A 38 11.384 -12.263 2.136 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.586 -11.112 2.477 1.00 0.00 H new ATOM 0 HB3 GLU A 38 9.080 -12.722 2.960 1.00 0.00 H new ATOM 0 HG2 GLU A 38 10.692 -11.766 4.567 1.00 0.00 H new ATOM 0 HG3 GLU A 38 10.252 -10.146 4.063 1.00 0.00 H new ATOM 544 N LYS A 39 9.633 -13.562 0.554 1.00 0.00 N ATOM 545 CA LYS A 39 9.125 -14.273 -0.613 1.00 0.00 C ATOM 546 C LYS A 39 8.327 -13.338 -1.516 1.00 0.00 C ATOM 547 O LYS A 39 7.484 -12.565 -1.060 1.00 0.00 O ATOM 548 CB LYS A 39 8.247 -15.449 -0.178 1.00 0.00 C ATOM 549 CG LYS A 39 8.034 -16.486 -1.267 1.00 0.00 C ATOM 550 CD LYS A 39 6.905 -17.439 -0.916 1.00 0.00 C ATOM 551 CE LYS A 39 6.552 -18.342 -2.089 1.00 0.00 C ATOM 552 NZ LYS A 39 5.653 -17.662 -3.061 1.00 0.00 N ATOM 0 H LYS A 39 9.654 -14.117 1.410 1.00 0.00 H new ATOM 0 HA LYS A 39 9.979 -14.652 -1.175 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.703 -15.931 0.687 1.00 0.00 H new ATOM 0 HB3 LYS A 39 7.278 -15.068 0.144 1.00 0.00 H new ATOM 0 HG2 LYS A 39 7.809 -15.985 -2.209 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.954 -17.050 -1.418 1.00 0.00 H new ATOM 0 HD2 LYS A 39 7.195 -18.049 -0.060 1.00 0.00 H new ATOM 0 HD3 LYS A 39 6.026 -16.869 -0.617 1.00 0.00 H new ATOM 0 HE2 LYS A 39 7.466 -18.653 -2.596 1.00 0.00 H new ATOM 0 HE3 LYS A 39 6.069 -19.246 -1.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 5.436 -18.310 -3.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 4.770 -17.387 -2.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 6.124 -16.813 -3.434 1.00 0.00 H new ATOM 566 N PRO A 40 8.597 -13.408 -2.828 1.00 0.00 N ATOM 567 CA PRO A 40 7.913 -12.575 -3.823 1.00 0.00 C ATOM 568 C PRO A 40 6.451 -12.970 -4.002 1.00 0.00 C ATOM 569 O PRO A 40 6.079 -14.123 -3.789 1.00 0.00 O ATOM 570 CB PRO A 40 8.701 -12.840 -5.109 1.00 0.00 C ATOM 571 CG PRO A 40 9.302 -14.189 -4.914 1.00 0.00 C ATOM 572 CD PRO A 40 9.590 -14.306 -3.442 1.00 0.00 C ATOM 0 HA PRO A 40 7.890 -11.525 -3.530 1.00 0.00 H new ATOM 0 HB2 PRO A 40 8.050 -12.819 -5.983 1.00 0.00 H new ATOM 0 HB3 PRO A 40 9.470 -12.083 -5.265 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.618 -14.972 -5.241 1.00 0.00 H new ATOM 0 HG3 PRO A 40 10.215 -14.298 -5.500 1.00 0.00 H new ATOM 0 HD2 PRO A 40 9.476 -15.331 -3.090 1.00 0.00 H new ATOM 0 HD3 PRO A 40 10.609 -14.000 -3.206 1.00 0.00 H new ATOM 580 N SER A 41 5.627 -12.004 -4.397 1.00 0.00 N ATOM 581 CA SER A 41 4.204 -12.250 -4.602 1.00 0.00 C ATOM 582 C SER A 41 3.911 -12.549 -6.069 1.00 0.00 C ATOM 583 O SER A 41 3.644 -11.642 -6.857 1.00 0.00 O ATOM 584 CB SER A 41 3.385 -11.043 -4.141 1.00 0.00 C ATOM 585 OG SER A 41 2.016 -11.381 -4.000 1.00 0.00 O ATOM 0 H SER A 41 5.920 -11.045 -4.581 1.00 0.00 H new ATOM 0 HA SER A 41 3.921 -13.119 -4.009 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.773 -10.678 -3.190 1.00 0.00 H new ATOM 0 HB3 SER A 41 3.490 -10.231 -4.861 1.00 0.00 H new ATOM 0 HG SER A 41 1.514 -10.594 -3.703 1.00 0.00 H new ATOM 591 N GLY A 42 3.962 -13.828 -6.428 1.00 0.00 N ATOM 592 CA GLY A 42 3.700 -14.224 -7.799 1.00 0.00 C ATOM 593 C GLY A 42 4.929 -14.113 -8.680 1.00 0.00 C ATOM 594 O GLY A 42 5.980 -13.632 -8.257 1.00 0.00 O ATOM 0 H GLY A 42 4.180 -14.597 -5.794 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.338 -15.252 -7.814 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.906 -13.600 -8.209 1.00 0.00 H new ATOM 598 N PRO A 43 4.804 -14.566 -9.936 1.00 0.00 N ATOM 599 CA PRO A 43 5.904 -14.527 -10.905 1.00 0.00 C ATOM 600 C PRO A 43 6.237 -13.106 -11.347 1.00 0.00 C ATOM 601 O PRO A 43 5.351 -12.341 -11.728 1.00 0.00 O ATOM 602 CB PRO A 43 5.368 -15.342 -12.084 1.00 0.00 C ATOM 603 CG PRO A 43 3.886 -15.231 -11.978 1.00 0.00 C ATOM 604 CD PRO A 43 3.580 -15.152 -10.508 1.00 0.00 C ATOM 0 HA PRO A 43 6.831 -14.918 -10.485 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.728 -14.947 -13.034 1.00 0.00 H new ATOM 0 HB3 PRO A 43 5.692 -16.381 -12.027 1.00 0.00 H new ATOM 0 HG2 PRO A 43 3.523 -14.346 -12.500 1.00 0.00 H new ATOM 0 HG3 PRO A 43 3.397 -16.092 -12.433 1.00 0.00 H new ATOM 0 HD2 PRO A 43 2.707 -14.530 -10.312 1.00 0.00 H new ATOM 0 HD3 PRO A 43 3.371 -16.136 -10.088 1.00 0.00 H new ATOM 612 N SER A 44 7.519 -12.759 -11.293 1.00 0.00 N ATOM 613 CA SER A 44 7.968 -11.428 -11.684 1.00 0.00 C ATOM 614 C SER A 44 8.525 -11.439 -13.105 1.00 0.00 C ATOM 615 O SER A 44 8.734 -12.500 -13.693 1.00 0.00 O ATOM 616 CB SER A 44 9.032 -10.919 -10.711 1.00 0.00 C ATOM 617 OG SER A 44 10.282 -11.544 -10.949 1.00 0.00 O ATOM 0 H SER A 44 8.265 -13.381 -10.982 1.00 0.00 H new ATOM 0 HA SER A 44 7.109 -10.758 -11.654 1.00 0.00 H new ATOM 0 HB2 SER A 44 9.137 -9.839 -10.814 1.00 0.00 H new ATOM 0 HB3 SER A 44 8.714 -11.112 -9.686 1.00 0.00 H new ATOM 0 HG SER A 44 10.946 -11.200 -10.315 1.00 0.00 H new ATOM 623 N SER A 45 8.762 -10.250 -13.650 1.00 0.00 N ATOM 624 CA SER A 45 9.291 -10.121 -15.002 1.00 0.00 C ATOM 625 C SER A 45 10.444 -9.122 -15.042 1.00 0.00 C ATOM 626 O SER A 45 10.349 -8.025 -14.493 1.00 0.00 O ATOM 627 CB SER A 45 8.186 -9.680 -15.965 1.00 0.00 C ATOM 628 OG SER A 45 8.673 -9.588 -17.292 1.00 0.00 O ATOM 0 H SER A 45 8.596 -9.362 -13.176 1.00 0.00 H new ATOM 0 HA SER A 45 9.667 -11.096 -15.313 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.360 -10.390 -15.926 1.00 0.00 H new ATOM 0 HB3 SER A 45 7.790 -8.714 -15.652 1.00 0.00 H new ATOM 0 HG SER A 45 7.948 -9.306 -17.888 1.00 0.00 H new ATOM 634 N GLY A 46 11.534 -9.512 -15.696 1.00 0.00 N ATOM 635 CA GLY A 46 12.690 -8.640 -15.796 1.00 0.00 C ATOM 636 C GLY A 46 13.207 -8.206 -14.439 1.00 0.00 C ATOM 637 O GLY A 46 12.873 -8.840 -13.439 1.00 0.00 O ATOM 0 H GLY A 46 11.637 -10.415 -16.158 1.00 0.00 H new ATOM 0 HA2 GLY A 46 13.484 -9.155 -16.336 1.00 0.00 H new ATOM 0 HA3 GLY A 46 12.427 -7.758 -16.380 1.00 0.00 H new TER 641 GLY A 46 HETATM 642 ZN ZN A 200 5.102 0.819 0.336 1.00 0.00 ZN