USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 297 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 USER MOD Single : A 3 SER OG : rot 37:sc= 0.341 USER MOD Single : A 5 SER OG : rot 2:sc= 0.17 USER MOD Single : A 6 SER OG : rot 45:sc= 0.729 USER MOD Single : A 8 THR OG1 : rot 38:sc= 0.225 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -35:sc= 0.439 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -2.65! K(o=-2.7!,f=-0.25) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 31 HIS : no HD1:sc= -2.83! X(o=-2.8!,f=-3.1) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= -1.44 K(o=-1.4,f=-2.4) USER MOD Single : A 36 SER OG : rot 180:sc= 0.00135 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot -58:sc= 0.135 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.665 12.080 -8.747 1.00 0.00 N ATOM 2 CA GLY A 1 20.272 10.908 -8.144 1.00 0.00 C ATOM 3 C GLY A 1 21.620 11.208 -7.519 1.00 0.00 C ATOM 4 O GLY A 1 22.661 10.850 -8.070 1.00 0.00 O ATOM 0 H1 GLY A 1 18.746 11.822 -9.160 1.00 0.00 H new ATOM 0 H2 GLY A 1 19.525 12.811 -8.021 1.00 0.00 H new ATOM 0 H3 GLY A 1 20.288 12.449 -9.493 1.00 0.00 H new ATOM 0 HA2 GLY A 1 19.603 10.508 -7.382 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.391 10.134 -8.902 1.00 0.00 H new ATOM 8 N SER A 2 21.602 11.870 -6.366 1.00 0.00 N ATOM 9 CA SER A 2 22.832 12.224 -5.669 1.00 0.00 C ATOM 10 C SER A 2 23.854 11.095 -5.763 1.00 0.00 C ATOM 11 O SER A 2 23.494 9.929 -5.924 1.00 0.00 O ATOM 12 CB SER A 2 22.538 12.541 -4.201 1.00 0.00 C ATOM 13 OG SER A 2 23.718 12.925 -3.516 1.00 0.00 O ATOM 0 H SER A 2 20.749 12.172 -5.895 1.00 0.00 H new ATOM 0 HA SER A 2 23.250 13.109 -6.148 1.00 0.00 H new ATOM 0 HB2 SER A 2 21.801 13.342 -4.139 1.00 0.00 H new ATOM 0 HB3 SER A 2 22.101 11.667 -3.717 1.00 0.00 H new ATOM 0 HG SER A 2 23.503 13.124 -2.581 1.00 0.00 H new ATOM 19 N SER A 3 25.131 11.451 -5.661 1.00 0.00 N ATOM 20 CA SER A 3 26.206 10.469 -5.738 1.00 0.00 C ATOM 21 C SER A 3 25.961 9.317 -4.768 1.00 0.00 C ATOM 22 O SER A 3 25.925 9.511 -3.553 1.00 0.00 O ATOM 23 CB SER A 3 27.552 11.131 -5.432 1.00 0.00 C ATOM 24 OG SER A 3 27.513 11.816 -4.193 1.00 0.00 O ATOM 0 H SER A 3 25.446 12.412 -5.525 1.00 0.00 H new ATOM 0 HA SER A 3 26.227 10.069 -6.752 1.00 0.00 H new ATOM 0 HB2 SER A 3 28.336 10.374 -5.408 1.00 0.00 H new ATOM 0 HB3 SER A 3 27.807 11.829 -6.229 1.00 0.00 H new ATOM 0 HG SER A 3 26.966 11.310 -3.557 1.00 0.00 H new ATOM 30 N GLY A 4 25.793 8.117 -5.314 1.00 0.00 N ATOM 31 CA GLY A 4 25.553 6.951 -4.484 1.00 0.00 C ATOM 32 C GLY A 4 24.589 5.972 -5.125 1.00 0.00 C ATOM 33 O GLY A 4 24.812 4.762 -5.097 1.00 0.00 O ATOM 0 H GLY A 4 25.819 7.931 -6.317 1.00 0.00 H new ATOM 0 HA2 GLY A 4 26.500 6.448 -4.287 1.00 0.00 H new ATOM 0 HA3 GLY A 4 25.155 7.270 -3.521 1.00 0.00 H new ATOM 37 N SER A 5 23.512 6.496 -5.702 1.00 0.00 N ATOM 38 CA SER A 5 22.507 5.660 -6.347 1.00 0.00 C ATOM 39 C SER A 5 22.255 4.391 -5.537 1.00 0.00 C ATOM 40 O SER A 5 22.189 3.293 -6.088 1.00 0.00 O ATOM 41 CB SER A 5 22.951 5.294 -7.764 1.00 0.00 C ATOM 42 OG SER A 5 24.162 4.558 -7.745 1.00 0.00 O ATOM 0 H SER A 5 23.313 7.496 -5.736 1.00 0.00 H new ATOM 0 HA SER A 5 21.578 6.227 -6.400 1.00 0.00 H new ATOM 0 HB2 SER A 5 22.173 4.707 -8.252 1.00 0.00 H new ATOM 0 HB3 SER A 5 23.083 6.202 -8.353 1.00 0.00 H new ATOM 0 HG SER A 5 24.440 4.409 -6.817 1.00 0.00 H new ATOM 48 N SER A 6 22.114 4.552 -4.225 1.00 0.00 N ATOM 49 CA SER A 6 21.873 3.421 -3.337 1.00 0.00 C ATOM 50 C SER A 6 20.403 3.015 -3.362 1.00 0.00 C ATOM 51 O SER A 6 19.617 3.432 -2.513 1.00 0.00 O ATOM 52 CB SER A 6 22.294 3.768 -1.908 1.00 0.00 C ATOM 53 OG SER A 6 21.573 4.887 -1.422 1.00 0.00 O ATOM 0 H SER A 6 22.163 5.455 -3.754 1.00 0.00 H new ATOM 0 HA SER A 6 22.470 2.580 -3.690 1.00 0.00 H new ATOM 0 HB2 SER A 6 22.123 2.911 -1.257 1.00 0.00 H new ATOM 0 HB3 SER A 6 23.363 3.981 -1.882 1.00 0.00 H new ATOM 0 HG SER A 6 20.624 4.787 -1.646 1.00 0.00 H new ATOM 59 N GLY A 7 20.038 2.196 -4.344 1.00 0.00 N ATOM 60 CA GLY A 7 18.663 1.746 -4.463 1.00 0.00 C ATOM 61 C GLY A 7 18.563 0.277 -4.825 1.00 0.00 C ATOM 62 O GLY A 7 18.934 -0.126 -5.928 1.00 0.00 O ATOM 0 H GLY A 7 20.670 1.836 -5.059 1.00 0.00 H new ATOM 0 HA2 GLY A 7 18.144 1.921 -3.521 1.00 0.00 H new ATOM 0 HA3 GLY A 7 18.154 2.340 -5.222 1.00 0.00 H new ATOM 66 N THR A 8 18.061 -0.527 -3.893 1.00 0.00 N ATOM 67 CA THR A 8 17.915 -1.960 -4.118 1.00 0.00 C ATOM 68 C THR A 8 16.493 -2.421 -3.823 1.00 0.00 C ATOM 69 O THR A 8 15.999 -2.266 -2.706 1.00 0.00 O ATOM 70 CB THR A 8 18.896 -2.768 -3.247 1.00 0.00 C ATOM 71 OG1 THR A 8 18.799 -2.347 -1.882 1.00 0.00 O ATOM 72 CG2 THR A 8 20.326 -2.592 -3.736 1.00 0.00 C ATOM 0 H THR A 8 17.749 -0.210 -2.975 1.00 0.00 H new ATOM 0 HA THR A 8 18.141 -2.139 -5.169 1.00 0.00 H new ATOM 0 HB THR A 8 18.630 -3.822 -3.322 1.00 0.00 H new ATOM 0 HG1 THR A 8 17.863 -2.153 -1.665 1.00 0.00 H new ATOM 0 HG21 THR A 8 21.000 -3.172 -3.106 1.00 0.00 H new ATOM 0 HG22 THR A 8 20.404 -2.940 -4.766 1.00 0.00 H new ATOM 0 HG23 THR A 8 20.600 -1.538 -3.687 1.00 0.00 H new ATOM 80 N ARG A 9 15.839 -2.990 -4.831 1.00 0.00 N ATOM 81 CA ARG A 9 14.472 -3.473 -4.679 1.00 0.00 C ATOM 82 C ARG A 9 14.451 -4.840 -4.002 1.00 0.00 C ATOM 83 O ARG A 9 14.240 -5.863 -4.653 1.00 0.00 O ATOM 84 CB ARG A 9 13.784 -3.558 -6.043 1.00 0.00 C ATOM 85 CG ARG A 9 13.578 -2.206 -6.706 1.00 0.00 C ATOM 86 CD ARG A 9 12.930 -2.349 -8.074 1.00 0.00 C ATOM 87 NE ARG A 9 12.323 -1.100 -8.525 1.00 0.00 N ATOM 88 CZ ARG A 9 11.569 -1.000 -9.614 1.00 0.00 C ATOM 89 NH1 ARG A 9 11.330 -2.071 -10.359 1.00 0.00 N ATOM 90 NH2 ARG A 9 11.051 0.172 -9.960 1.00 0.00 N ATOM 0 H ARG A 9 16.234 -3.128 -5.761 1.00 0.00 H new ATOM 0 HA ARG A 9 13.931 -2.766 -4.050 1.00 0.00 H new ATOM 0 HB2 ARG A 9 14.380 -4.190 -6.702 1.00 0.00 H new ATOM 0 HB3 ARG A 9 12.817 -4.046 -5.923 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.953 -1.579 -6.070 1.00 0.00 H new ATOM 0 HG3 ARG A 9 14.538 -1.700 -6.808 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.679 -2.670 -8.798 1.00 0.00 H new ATOM 0 HD3 ARG A 9 12.169 -3.129 -8.035 1.00 0.00 H new ATOM 0 HE ARG A 9 12.487 -0.258 -7.973 1.00 0.00 H new ATOM 0 HH11 ARG A 9 11.725 -2.974 -10.096 1.00 0.00 H new ATOM 0 HH12 ARG A 9 10.751 -1.992 -11.195 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.232 0.998 -9.389 1.00 0.00 H new ATOM 0 HH22 ARG A 9 10.472 0.247 -10.797 1.00 0.00 H new ATOM 104 N GLU A 10 14.673 -4.849 -2.691 1.00 0.00 N ATOM 105 CA GLU A 10 14.680 -6.091 -1.926 1.00 0.00 C ATOM 106 C GLU A 10 13.275 -6.677 -1.826 1.00 0.00 C ATOM 107 O GLU A 10 13.090 -7.892 -1.894 1.00 0.00 O ATOM 108 CB GLU A 10 15.245 -5.849 -0.525 1.00 0.00 C ATOM 109 CG GLU A 10 16.762 -5.756 -0.487 1.00 0.00 C ATOM 110 CD GLU A 10 17.316 -5.823 0.922 1.00 0.00 C ATOM 111 OE1 GLU A 10 16.705 -6.511 1.767 1.00 0.00 O ATOM 112 OE2 GLU A 10 18.359 -5.188 1.181 1.00 0.00 O ATOM 0 H GLU A 10 14.850 -4.011 -2.137 1.00 0.00 H new ATOM 0 HA GLU A 10 15.316 -6.806 -2.448 1.00 0.00 H new ATOM 0 HB2 GLU A 10 14.823 -4.926 -0.127 1.00 0.00 H new ATOM 0 HB3 GLU A 10 14.922 -6.657 0.132 1.00 0.00 H new ATOM 0 HG2 GLU A 10 17.187 -6.567 -1.079 1.00 0.00 H new ATOM 0 HG3 GLU A 10 17.077 -4.822 -0.953 1.00 0.00 H new ATOM 119 N LYS A 11 12.287 -5.804 -1.663 1.00 0.00 N ATOM 120 CA LYS A 11 10.897 -6.232 -1.554 1.00 0.00 C ATOM 121 C LYS A 11 10.219 -6.231 -2.920 1.00 0.00 C ATOM 122 O LYS A 11 10.427 -5.339 -3.743 1.00 0.00 O ATOM 123 CB LYS A 11 10.134 -5.318 -0.593 1.00 0.00 C ATOM 124 CG LYS A 11 10.141 -5.805 0.845 1.00 0.00 C ATOM 125 CD LYS A 11 11.436 -5.439 1.552 1.00 0.00 C ATOM 126 CE LYS A 11 11.305 -5.576 3.061 1.00 0.00 C ATOM 127 NZ LYS A 11 12.481 -5.005 3.774 1.00 0.00 N ATOM 0 H LYS A 11 12.423 -4.795 -1.603 1.00 0.00 H new ATOM 0 HA LYS A 11 10.886 -7.249 -1.163 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.570 -4.320 -0.632 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.102 -5.229 -0.932 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.297 -5.371 1.381 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.008 -6.887 0.864 1.00 0.00 H new ATOM 0 HD2 LYS A 11 12.241 -6.082 1.196 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.712 -4.415 1.301 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.398 -5.071 3.394 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.198 -6.629 3.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 12.353 -5.118 4.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 13.344 -5.503 3.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.568 -3.994 3.545 1.00 0.00 H new ATOM 141 N PRO A 12 9.385 -7.252 -3.169 1.00 0.00 N ATOM 142 CA PRO A 12 8.658 -7.390 -4.434 1.00 0.00 C ATOM 143 C PRO A 12 7.569 -6.335 -4.594 1.00 0.00 C ATOM 144 O PRO A 12 7.497 -5.654 -5.617 1.00 0.00 O ATOM 145 CB PRO A 12 8.038 -8.787 -4.336 1.00 0.00 C ATOM 146 CG PRO A 12 7.921 -9.048 -2.874 1.00 0.00 C ATOM 147 CD PRO A 12 9.089 -8.351 -2.234 1.00 0.00 C ATOM 0 HA PRO A 12 9.311 -7.258 -5.296 1.00 0.00 H new ATOM 0 HB2 PRO A 12 7.064 -8.823 -4.824 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.666 -9.534 -4.822 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.977 -8.667 -2.484 1.00 0.00 H new ATOM 0 HG3 PRO A 12 7.943 -10.118 -2.666 1.00 0.00 H new ATOM 0 HD2 PRO A 12 8.839 -7.977 -1.241 1.00 0.00 H new ATOM 0 HD3 PRO A 12 9.942 -9.020 -2.118 1.00 0.00 H new ATOM 155 N TYR A 13 6.724 -6.204 -3.577 1.00 0.00 N ATOM 156 CA TYR A 13 5.637 -5.232 -3.607 1.00 0.00 C ATOM 157 C TYR A 13 6.172 -3.812 -3.449 1.00 0.00 C ATOM 158 O TYR A 13 6.883 -3.509 -2.491 1.00 0.00 O ATOM 159 CB TYR A 13 4.625 -5.534 -2.501 1.00 0.00 C ATOM 160 CG TYR A 13 3.987 -6.900 -2.620 1.00 0.00 C ATOM 161 CD1 TYR A 13 2.896 -7.108 -3.456 1.00 0.00 C ATOM 162 CD2 TYR A 13 4.475 -7.982 -1.898 1.00 0.00 C ATOM 163 CE1 TYR A 13 2.310 -8.354 -3.568 1.00 0.00 C ATOM 164 CE2 TYR A 13 3.895 -9.231 -2.004 1.00 0.00 C ATOM 165 CZ TYR A 13 2.813 -9.412 -2.840 1.00 0.00 C ATOM 166 OH TYR A 13 2.232 -10.655 -2.950 1.00 0.00 O ATOM 0 H TYR A 13 6.771 -6.758 -2.722 1.00 0.00 H new ATOM 0 HA TYR A 13 5.141 -5.308 -4.575 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.123 -5.458 -1.534 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.843 -4.774 -2.518 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.500 -6.282 -4.028 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.322 -7.844 -1.243 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.463 -8.499 -4.222 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.287 -10.061 -1.435 1.00 0.00 H new ATOM 0 HH TYR A 13 2.706 -11.290 -2.373 1.00 0.00 H new ATOM 176 N GLU A 14 5.823 -2.946 -4.395 1.00 0.00 N ATOM 177 CA GLU A 14 6.267 -1.558 -4.361 1.00 0.00 C ATOM 178 C GLU A 14 5.082 -0.604 -4.481 1.00 0.00 C ATOM 179 O GLU A 14 4.104 -0.895 -5.170 1.00 0.00 O ATOM 180 CB GLU A 14 7.267 -1.292 -5.489 1.00 0.00 C ATOM 181 CG GLU A 14 8.717 -1.457 -5.068 1.00 0.00 C ATOM 182 CD GLU A 14 9.602 -1.941 -6.201 1.00 0.00 C ATOM 183 OE1 GLU A 14 9.557 -1.331 -7.290 1.00 0.00 O ATOM 184 OE2 GLU A 14 10.337 -2.930 -5.999 1.00 0.00 O ATOM 0 H GLU A 14 5.234 -3.181 -5.194 1.00 0.00 H new ATOM 0 HA GLU A 14 6.756 -1.383 -3.403 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.058 -1.971 -6.316 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.119 -0.279 -5.863 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.095 -0.504 -4.699 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.773 -2.164 -4.241 1.00 0.00 H new ATOM 191 N CYS A 15 5.177 0.536 -3.806 1.00 0.00 N ATOM 192 CA CYS A 15 4.115 1.533 -3.835 1.00 0.00 C ATOM 193 C CYS A 15 4.169 2.350 -5.123 1.00 0.00 C ATOM 194 O CYS A 15 5.156 3.033 -5.395 1.00 0.00 O ATOM 195 CB CYS A 15 4.225 2.462 -2.624 1.00 0.00 C ATOM 196 SG CYS A 15 2.771 3.529 -2.369 1.00 0.00 S ATOM 0 H CYS A 15 5.980 0.792 -3.232 1.00 0.00 H new ATOM 0 HA CYS A 15 3.160 1.010 -3.798 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.380 1.858 -1.730 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.107 3.091 -2.741 1.00 0.00 H new ATOM 201 N SER A 16 3.102 2.274 -5.911 1.00 0.00 N ATOM 202 CA SER A 16 3.029 3.003 -7.172 1.00 0.00 C ATOM 203 C SER A 16 2.860 4.499 -6.925 1.00 0.00 C ATOM 204 O SER A 16 2.825 5.293 -7.865 1.00 0.00 O ATOM 205 CB SER A 16 1.869 2.480 -8.021 1.00 0.00 C ATOM 206 OG SER A 16 1.821 3.134 -9.277 1.00 0.00 O ATOM 0 H SER A 16 2.276 1.715 -5.699 1.00 0.00 H new ATOM 0 HA SER A 16 3.964 2.845 -7.710 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.979 1.406 -8.171 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.929 2.633 -7.491 1.00 0.00 H new ATOM 0 HG SER A 16 2.097 4.068 -9.170 1.00 0.00 H new ATOM 212 N GLU A 17 2.755 4.875 -5.655 1.00 0.00 N ATOM 213 CA GLU A 17 2.589 6.276 -5.285 1.00 0.00 C ATOM 214 C GLU A 17 3.943 6.942 -5.057 1.00 0.00 C ATOM 215 O GLU A 17 4.276 7.934 -5.706 1.00 0.00 O ATOM 216 CB GLU A 17 1.731 6.395 -4.024 1.00 0.00 C ATOM 217 CG GLU A 17 0.370 5.730 -4.149 1.00 0.00 C ATOM 218 CD GLU A 17 -0.631 6.588 -4.897 1.00 0.00 C ATOM 219 OE1 GLU A 17 -0.198 7.460 -5.679 1.00 0.00 O ATOM 220 OE2 GLU A 17 -1.848 6.388 -4.701 1.00 0.00 O ATOM 0 H GLU A 17 2.782 4.230 -4.865 1.00 0.00 H new ATOM 0 HA GLU A 17 2.086 6.786 -6.107 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.268 5.950 -3.186 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.590 7.450 -3.789 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.482 4.776 -4.664 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.016 5.512 -3.153 1.00 0.00 H new ATOM 227 N CYS A 18 4.719 6.391 -4.130 1.00 0.00 N ATOM 228 CA CYS A 18 6.036 6.931 -3.814 1.00 0.00 C ATOM 229 C CYS A 18 7.138 5.994 -4.299 1.00 0.00 C ATOM 230 O CYS A 18 8.170 6.440 -4.799 1.00 0.00 O ATOM 231 CB CYS A 18 6.169 7.156 -2.306 1.00 0.00 C ATOM 232 SG CYS A 18 5.919 5.654 -1.305 1.00 0.00 S ATOM 0 H CYS A 18 4.458 5.570 -3.584 1.00 0.00 H new ATOM 0 HA CYS A 18 6.143 7.886 -4.328 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.160 7.559 -2.096 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.446 7.910 -1.997 1.00 0.00 H new ATOM 237 N GLY A 19 6.911 4.693 -4.147 1.00 0.00 N ATOM 238 CA GLY A 19 7.894 3.714 -4.574 1.00 0.00 C ATOM 239 C GLY A 19 8.349 2.816 -3.441 1.00 0.00 C ATOM 240 O GLY A 19 9.289 2.036 -3.595 1.00 0.00 O ATOM 0 H GLY A 19 6.064 4.299 -3.736 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.470 3.102 -5.370 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.758 4.230 -4.993 1.00 0.00 H new ATOM 244 N LYS A 20 7.682 2.927 -2.297 1.00 0.00 N ATOM 245 CA LYS A 20 8.023 2.119 -1.131 1.00 0.00 C ATOM 246 C LYS A 20 8.138 0.645 -1.505 1.00 0.00 C ATOM 247 O LYS A 20 7.963 0.274 -2.665 1.00 0.00 O ATOM 248 CB LYS A 20 6.969 2.298 -0.036 1.00 0.00 C ATOM 249 CG LYS A 20 7.474 1.958 1.355 1.00 0.00 C ATOM 250 CD LYS A 20 6.786 2.797 2.419 1.00 0.00 C ATOM 251 CE LYS A 20 6.798 2.102 3.772 1.00 0.00 C ATOM 252 NZ LYS A 20 8.102 2.268 4.470 1.00 0.00 N ATOM 0 H LYS A 20 6.902 3.568 -2.152 1.00 0.00 H new ATOM 0 HA LYS A 20 8.989 2.456 -0.756 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.620 3.331 -0.044 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.109 1.669 -0.265 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.302 0.901 1.557 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.551 2.121 1.402 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.285 3.763 2.501 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.757 2.994 2.119 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.999 2.505 4.394 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.591 1.040 3.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.069 1.780 5.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.862 1.860 3.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.288 3.280 4.622 1.00 0.00 H new ATOM 266 N ALA A 21 8.432 -0.191 -0.515 1.00 0.00 N ATOM 267 CA ALA A 21 8.567 -1.625 -0.740 1.00 0.00 C ATOM 268 C ALA A 21 7.905 -2.421 0.380 1.00 0.00 C ATOM 269 O ALA A 21 7.760 -1.932 1.501 1.00 0.00 O ATOM 270 CB ALA A 21 10.035 -2.004 -0.863 1.00 0.00 C ATOM 0 H ALA A 21 8.581 0.100 0.451 1.00 0.00 H new ATOM 0 HA ALA A 21 8.060 -1.871 -1.673 1.00 0.00 H new ATOM 0 HB1 ALA A 21 10.121 -3.078 -1.031 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.480 -1.469 -1.702 1.00 0.00 H new ATOM 0 HB3 ALA A 21 10.558 -1.737 0.056 1.00 0.00 H new ATOM 276 N PHE A 22 7.503 -3.649 0.069 1.00 0.00 N ATOM 277 CA PHE A 22 6.854 -4.512 1.048 1.00 0.00 C ATOM 278 C PHE A 22 7.072 -5.983 0.706 1.00 0.00 C ATOM 279 O PHE A 22 7.259 -6.339 -0.458 1.00 0.00 O ATOM 280 CB PHE A 22 5.356 -4.208 1.114 1.00 0.00 C ATOM 281 CG PHE A 22 5.046 -2.746 1.260 1.00 0.00 C ATOM 282 CD1 PHE A 22 5.127 -1.895 0.170 1.00 0.00 C ATOM 283 CD2 PHE A 22 4.675 -2.222 2.488 1.00 0.00 C ATOM 284 CE1 PHE A 22 4.842 -0.549 0.301 1.00 0.00 C ATOM 285 CE2 PHE A 22 4.389 -0.877 2.625 1.00 0.00 C ATOM 286 CZ PHE A 22 4.474 -0.039 1.530 1.00 0.00 C ATOM 0 H PHE A 22 7.616 -4.069 -0.854 1.00 0.00 H new ATOM 0 HA PHE A 22 7.301 -4.314 2.022 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.877 -4.584 0.210 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.920 -4.749 1.954 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.416 -2.288 -0.793 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.609 -2.872 3.348 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.907 0.103 -0.557 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.099 -0.481 3.587 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.253 1.013 1.635 1.00 0.00 H new ATOM 296 N ILE A 23 7.046 -6.832 1.728 1.00 0.00 N ATOM 297 CA ILE A 23 7.240 -8.264 1.535 1.00 0.00 C ATOM 298 C ILE A 23 5.952 -8.936 1.071 1.00 0.00 C ATOM 299 O ILE A 23 5.976 -9.827 0.223 1.00 0.00 O ATOM 300 CB ILE A 23 7.724 -8.945 2.829 1.00 0.00 C ATOM 301 CG1 ILE A 23 9.023 -8.301 3.316 1.00 0.00 C ATOM 302 CG2 ILE A 23 7.919 -10.437 2.601 1.00 0.00 C ATOM 303 CD1 ILE A 23 9.253 -8.453 4.803 1.00 0.00 C ATOM 0 H ILE A 23 6.893 -6.553 2.697 1.00 0.00 H new ATOM 0 HA ILE A 23 8.004 -8.378 0.766 1.00 0.00 H new ATOM 0 HB ILE A 23 6.964 -8.811 3.599 1.00 0.00 H new ATOM 0 HG12 ILE A 23 9.862 -8.744 2.780 1.00 0.00 H new ATOM 0 HG13 ILE A 23 9.009 -7.240 3.065 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.261 -10.904 3.524 1.00 0.00 H new ATOM 0 HG22 ILE A 23 6.973 -10.885 2.296 1.00 0.00 H new ATOM 0 HG23 ILE A 23 8.662 -10.591 1.819 1.00 0.00 H new ATOM 0 HD11 ILE A 23 10.192 -7.973 5.077 1.00 0.00 H new ATOM 0 HD12 ILE A 23 8.433 -7.984 5.348 1.00 0.00 H new ATOM 0 HD13 ILE A 23 9.299 -9.512 5.058 1.00 0.00 H new ATOM 315 N ARG A 24 4.829 -8.500 1.632 1.00 0.00 N ATOM 316 CA ARG A 24 3.530 -9.058 1.275 1.00 0.00 C ATOM 317 C ARG A 24 2.563 -7.957 0.850 1.00 0.00 C ATOM 318 O ARG A 24 2.556 -6.869 1.423 1.00 0.00 O ATOM 319 CB ARG A 24 2.945 -9.838 2.454 1.00 0.00 C ATOM 320 CG ARG A 24 3.929 -10.806 3.092 1.00 0.00 C ATOM 321 CD ARG A 24 4.160 -12.025 2.214 1.00 0.00 C ATOM 322 NE ARG A 24 2.948 -12.825 2.057 1.00 0.00 N ATOM 323 CZ ARG A 24 2.954 -14.111 1.726 1.00 0.00 C ATOM 324 NH1 ARG A 24 4.102 -14.740 1.518 1.00 0.00 N ATOM 325 NH2 ARG A 24 1.809 -14.771 1.602 1.00 0.00 N ATOM 0 H ARG A 24 4.792 -7.762 2.335 1.00 0.00 H new ATOM 0 HA ARG A 24 3.673 -9.736 0.434 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.600 -9.133 3.210 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.071 -10.393 2.114 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.877 -10.299 3.269 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.551 -11.123 4.064 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.512 -11.704 1.234 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.947 -12.641 2.649 1.00 0.00 H new ATOM 0 HE ARG A 24 2.048 -12.371 2.210 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.984 -14.236 1.612 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.104 -15.728 1.264 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.923 -14.290 1.761 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.815 -15.759 1.348 1.00 0.00 H new ATOM 339 N ASN A 25 1.748 -8.249 -0.159 1.00 0.00 N ATOM 340 CA ASN A 25 0.778 -7.284 -0.662 1.00 0.00 C ATOM 341 C ASN A 25 0.034 -6.612 0.488 1.00 0.00 C ATOM 342 O ASN A 25 0.052 -5.388 0.621 1.00 0.00 O ATOM 343 CB ASN A 25 -0.219 -7.972 -1.597 1.00 0.00 C ATOM 344 CG ASN A 25 -0.789 -7.023 -2.633 1.00 0.00 C ATOM 345 OD1 ASN A 25 -0.992 -7.397 -3.788 1.00 0.00 O ATOM 346 ND2 ASN A 25 -1.051 -5.787 -2.223 1.00 0.00 N ATOM 0 H ASN A 25 1.740 -9.146 -0.644 1.00 0.00 H new ATOM 0 HA ASN A 25 1.319 -6.518 -1.219 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.274 -8.803 -2.102 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -1.033 -8.395 -1.008 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.436 -5.104 -2.875 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.867 -5.521 -1.256 1.00 0.00 H new ATOM 353 N SER A 26 -0.619 -7.420 1.316 1.00 0.00 N ATOM 354 CA SER A 26 -1.372 -6.904 2.453 1.00 0.00 C ATOM 355 C SER A 26 -0.623 -5.757 3.125 1.00 0.00 C ATOM 356 O SER A 26 -1.225 -4.765 3.534 1.00 0.00 O ATOM 357 CB SER A 26 -1.636 -8.019 3.467 1.00 0.00 C ATOM 358 OG SER A 26 -2.817 -8.733 3.144 1.00 0.00 O ATOM 0 H SER A 26 -0.642 -8.435 1.221 1.00 0.00 H new ATOM 0 HA SER A 26 -2.325 -6.526 2.084 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.788 -8.703 3.489 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.727 -7.592 4.466 1.00 0.00 H new ATOM 0 HG SER A 26 -2.963 -9.441 3.806 1.00 0.00 H new ATOM 364 N GLN A 27 0.694 -5.903 3.235 1.00 0.00 N ATOM 365 CA GLN A 27 1.525 -4.880 3.858 1.00 0.00 C ATOM 366 C GLN A 27 1.506 -3.591 3.043 1.00 0.00 C ATOM 367 O GLN A 27 1.313 -2.503 3.587 1.00 0.00 O ATOM 368 CB GLN A 27 2.963 -5.382 4.006 1.00 0.00 C ATOM 369 CG GLN A 27 3.070 -6.719 4.722 1.00 0.00 C ATOM 370 CD GLN A 27 3.214 -6.566 6.224 1.00 0.00 C ATOM 371 OE1 GLN A 27 2.527 -5.756 6.846 1.00 0.00 O ATOM 372 NE2 GLN A 27 4.110 -7.347 6.815 1.00 0.00 N ATOM 0 H GLN A 27 1.207 -6.719 2.901 1.00 0.00 H new ATOM 0 HA GLN A 27 1.117 -4.669 4.846 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.411 -5.472 3.017 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.544 -4.639 4.552 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.184 -7.315 4.505 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.927 -7.268 4.333 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.658 -8.005 6.260 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.250 -7.289 7.824 1.00 0.00 H new ATOM 381 N LEU A 28 1.706 -3.721 1.736 1.00 0.00 N ATOM 382 CA LEU A 28 1.712 -2.566 0.845 1.00 0.00 C ATOM 383 C LEU A 28 0.381 -1.824 0.907 1.00 0.00 C ATOM 384 O LEU A 28 0.340 -0.624 1.180 1.00 0.00 O ATOM 385 CB LEU A 28 1.997 -3.007 -0.591 1.00 0.00 C ATOM 386 CG LEU A 28 1.527 -2.055 -1.692 1.00 0.00 C ATOM 387 CD1 LEU A 28 2.298 -0.746 -1.631 1.00 0.00 C ATOM 388 CD2 LEU A 28 1.681 -2.704 -3.060 1.00 0.00 C ATOM 0 H LEU A 28 1.866 -4.614 1.270 1.00 0.00 H new ATOM 0 HA LEU A 28 2.500 -1.888 1.173 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.072 -3.152 -0.699 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.527 -3.977 -0.752 1.00 0.00 H new ATOM 0 HG LEU A 28 0.471 -1.838 -1.532 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.950 -0.082 -2.422 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.136 -0.273 -0.662 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.362 -0.944 -1.765 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.342 -2.012 -3.831 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.729 -2.951 -3.230 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.083 -3.614 -3.100 1.00 0.00 H new ATOM 400 N ILE A 29 -0.705 -2.546 0.653 1.00 0.00 N ATOM 401 CA ILE A 29 -2.038 -1.957 0.683 1.00 0.00 C ATOM 402 C ILE A 29 -2.201 -1.026 1.880 1.00 0.00 C ATOM 403 O ILE A 29 -2.602 0.128 1.732 1.00 0.00 O ATOM 404 CB ILE A 29 -3.132 -3.040 0.737 1.00 0.00 C ATOM 405 CG1 ILE A 29 -3.062 -3.929 -0.506 1.00 0.00 C ATOM 406 CG2 ILE A 29 -4.506 -2.400 0.861 1.00 0.00 C ATOM 407 CD1 ILE A 29 -3.849 -5.214 -0.375 1.00 0.00 C ATOM 0 H ILE A 29 -0.688 -3.540 0.424 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.150 -1.385 -0.238 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.963 -3.663 1.616 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.435 -3.370 -1.364 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.019 -4.170 -0.712 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.268 -3.179 0.898 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.550 -1.806 1.774 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.687 -1.756 0.000 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.754 -5.794 -1.293 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.462 -5.794 0.463 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.899 -4.981 -0.200 1.00 0.00 H new ATOM 419 N VAL A 30 -1.885 -1.535 3.066 1.00 0.00 N ATOM 420 CA VAL A 30 -1.993 -0.749 4.289 1.00 0.00 C ATOM 421 C VAL A 30 -1.316 0.608 4.132 1.00 0.00 C ATOM 422 O VAL A 30 -1.801 1.619 4.640 1.00 0.00 O ATOM 423 CB VAL A 30 -1.367 -1.487 5.488 1.00 0.00 C ATOM 424 CG1 VAL A 30 -1.452 -0.633 6.744 1.00 0.00 C ATOM 425 CG2 VAL A 30 -2.046 -2.831 5.699 1.00 0.00 C ATOM 0 H VAL A 30 -1.552 -2.489 3.206 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.056 -0.602 4.477 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.314 -1.668 5.272 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.005 -1.170 7.580 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.915 0.302 6.585 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.497 -0.418 6.968 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.591 -3.339 6.550 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.107 -2.676 5.894 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.927 -3.443 4.805 1.00 0.00 H new ATOM 435 N HIS A 31 -0.191 0.623 3.423 1.00 0.00 N ATOM 436 CA HIS A 31 0.553 1.857 3.197 1.00 0.00 C ATOM 437 C HIS A 31 -0.112 2.702 2.115 1.00 0.00 C ATOM 438 O HIS A 31 0.100 3.912 2.043 1.00 0.00 O ATOM 439 CB HIS A 31 1.996 1.542 2.800 1.00 0.00 C ATOM 440 CG HIS A 31 2.780 2.749 2.386 1.00 0.00 C ATOM 441 ND1 HIS A 31 3.334 3.633 3.288 1.00 0.00 N ATOM 442 CD2 HIS A 31 3.104 3.215 1.157 1.00 0.00 C ATOM 443 CE1 HIS A 31 3.963 4.591 2.632 1.00 0.00 C ATOM 444 NE2 HIS A 31 3.839 4.361 1.337 1.00 0.00 N ATOM 0 H HIS A 31 0.225 -0.205 2.996 1.00 0.00 H new ATOM 0 HA HIS A 31 0.556 2.426 4.127 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.499 1.063 3.640 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.990 0.824 1.980 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.835 2.769 0.211 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.489 5.422 3.078 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.226 4.940 0.592 1.00 0.00 H new ATOM 452 N GLN A 32 -0.914 2.056 1.276 1.00 0.00 N ATOM 453 CA GLN A 32 -1.608 2.748 0.197 1.00 0.00 C ATOM 454 C GLN A 32 -2.900 3.384 0.700 1.00 0.00 C ATOM 455 O GLN A 32 -3.418 4.323 0.095 1.00 0.00 O ATOM 456 CB GLN A 32 -1.915 1.779 -0.946 1.00 0.00 C ATOM 457 CG GLN A 32 -0.672 1.216 -1.616 1.00 0.00 C ATOM 458 CD GLN A 32 -0.972 0.569 -2.954 1.00 0.00 C ATOM 459 OE1 GLN A 32 -1.647 -0.458 -3.022 1.00 0.00 O ATOM 460 NE2 GLN A 32 -0.471 1.170 -4.027 1.00 0.00 N ATOM 0 H GLN A 32 -1.099 1.054 1.323 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.954 3.538 -0.172 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.515 0.955 -0.561 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.520 2.292 -1.694 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.053 2.017 -1.759 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.210 0.481 -0.957 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.083 2.020 -3.923 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.640 0.782 -4.955 1.00 0.00 H new ATOM 469 N ARG A 33 -3.415 2.866 1.811 1.00 0.00 N ATOM 470 CA ARG A 33 -4.647 3.382 2.394 1.00 0.00 C ATOM 471 C ARG A 33 -4.577 4.898 2.560 1.00 0.00 C ATOM 472 O ARG A 33 -5.553 5.607 2.314 1.00 0.00 O ATOM 473 CB ARG A 33 -4.911 2.722 3.748 1.00 0.00 C ATOM 474 CG ARG A 33 -5.258 1.245 3.649 1.00 0.00 C ATOM 475 CD ARG A 33 -5.941 0.747 4.912 1.00 0.00 C ATOM 476 NE ARG A 33 -5.147 1.017 6.107 1.00 0.00 N ATOM 477 CZ ARG A 33 -5.266 0.332 7.239 1.00 0.00 C ATOM 478 NH1 ARG A 33 -6.142 -0.659 7.330 1.00 0.00 N ATOM 479 NH2 ARG A 33 -4.507 0.638 8.284 1.00 0.00 N ATOM 0 H ARG A 33 -2.998 2.090 2.325 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.467 3.145 1.716 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.028 2.838 4.377 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.728 3.246 4.245 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.911 1.080 2.792 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.350 0.668 3.473 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.916 1.225 5.009 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.118 -0.325 4.829 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.463 1.773 6.071 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -6.727 -0.898 6.529 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -6.231 -1.183 8.201 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.832 1.400 8.218 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.599 0.112 9.153 1.00 0.00 H new ATOM 493 N THR A 34 -3.415 5.389 2.981 1.00 0.00 N ATOM 494 CA THR A 34 -3.218 6.818 3.182 1.00 0.00 C ATOM 495 C THR A 34 -3.061 7.544 1.851 1.00 0.00 C ATOM 496 O THR A 34 -3.569 8.652 1.673 1.00 0.00 O ATOM 497 CB THR A 34 -1.979 7.097 4.054 1.00 0.00 C ATOM 498 OG1 THR A 34 -1.879 8.499 4.329 1.00 0.00 O ATOM 499 CG2 THR A 34 -0.711 6.619 3.363 1.00 0.00 C ATOM 0 H THR A 34 -2.597 4.817 3.189 1.00 0.00 H new ATOM 0 HA THR A 34 -4.105 7.190 3.694 1.00 0.00 H new ATOM 0 HB THR A 34 -2.091 6.550 4.990 1.00 0.00 H new ATOM 0 HG1 THR A 34 -1.090 8.668 4.885 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.150 6.827 3.998 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.778 5.546 3.182 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.596 7.141 2.413 1.00 0.00 H new ATOM 507 N HIS A 35 -2.357 6.913 0.917 1.00 0.00 N ATOM 508 CA HIS A 35 -2.135 7.499 -0.400 1.00 0.00 C ATOM 509 C HIS A 35 -3.456 7.680 -1.144 1.00 0.00 C ATOM 510 O HIS A 35 -3.649 8.667 -1.853 1.00 0.00 O ATOM 511 CB HIS A 35 -1.191 6.621 -1.221 1.00 0.00 C ATOM 512 CG HIS A 35 0.255 6.975 -1.053 1.00 0.00 C ATOM 513 ND1 HIS A 35 0.804 8.144 -1.536 1.00 0.00 N ATOM 514 CD2 HIS A 35 1.266 6.308 -0.449 1.00 0.00 C ATOM 515 CE1 HIS A 35 2.090 8.180 -1.238 1.00 0.00 C ATOM 516 NE2 HIS A 35 2.396 7.077 -0.578 1.00 0.00 N ATOM 0 H HIS A 35 -1.930 5.996 1.048 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.678 8.479 -0.261 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.337 5.579 -0.936 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.456 6.703 -2.275 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.197 5.349 0.043 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.775 8.976 -1.491 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.321 6.836 -0.222 1.00 0.00 H new ATOM 524 N SER A 36 -4.360 6.720 -0.976 1.00 0.00 N ATOM 525 CA SER A 36 -5.659 6.771 -1.635 1.00 0.00 C ATOM 526 C SER A 36 -6.193 8.200 -1.675 1.00 0.00 C ATOM 527 O SER A 36 -6.123 8.929 -0.686 1.00 0.00 O ATOM 528 CB SER A 36 -6.657 5.863 -0.913 1.00 0.00 C ATOM 529 OG SER A 36 -6.141 4.550 -0.772 1.00 0.00 O ATOM 0 H SER A 36 -4.216 5.898 -0.389 1.00 0.00 H new ATOM 0 HA SER A 36 -5.533 6.420 -2.659 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.884 6.276 0.070 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.594 5.831 -1.470 1.00 0.00 H new ATOM 0 HG SER A 36 -6.796 3.989 -0.306 1.00 0.00 H new ATOM 535 N GLY A 37 -6.726 8.594 -2.828 1.00 0.00 N ATOM 536 CA GLY A 37 -7.264 9.934 -2.977 1.00 0.00 C ATOM 537 C GLY A 37 -7.631 10.255 -4.412 1.00 0.00 C ATOM 538 O GLY A 37 -7.562 9.390 -5.285 1.00 0.00 O ATOM 0 H GLY A 37 -6.795 8.009 -3.661 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.147 10.040 -2.347 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.531 10.658 -2.622 1.00 0.00 H new ATOM 542 N GLU A 38 -8.025 11.501 -4.656 1.00 0.00 N ATOM 543 CA GLU A 38 -8.408 11.932 -5.995 1.00 0.00 C ATOM 544 C GLU A 38 -7.537 13.095 -6.461 1.00 0.00 C ATOM 545 O GLU A 38 -7.945 14.255 -6.395 1.00 0.00 O ATOM 546 CB GLU A 38 -9.882 12.341 -6.022 1.00 0.00 C ATOM 547 CG GLU A 38 -10.835 11.170 -6.198 1.00 0.00 C ATOM 548 CD GLU A 38 -12.279 11.549 -5.931 1.00 0.00 C ATOM 549 OE1 GLU A 38 -12.808 12.419 -6.653 1.00 0.00 O ATOM 550 OE2 GLU A 38 -12.880 10.973 -5.000 1.00 0.00 O ATOM 0 H GLU A 38 -8.087 12.229 -3.944 1.00 0.00 H new ATOM 0 HA GLU A 38 -8.260 11.093 -6.675 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -10.124 12.859 -5.094 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -10.039 13.051 -6.834 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -10.746 10.783 -7.213 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -10.544 10.365 -5.524 1.00 0.00 H new ATOM 557 N SER A 39 -6.336 12.776 -6.933 1.00 0.00 N ATOM 558 CA SER A 39 -5.406 13.795 -7.407 1.00 0.00 C ATOM 559 C SER A 39 -5.346 13.809 -8.931 1.00 0.00 C ATOM 560 O SER A 39 -5.618 12.802 -9.584 1.00 0.00 O ATOM 561 CB SER A 39 -4.010 13.546 -6.832 1.00 0.00 C ATOM 562 OG SER A 39 -3.913 14.025 -5.502 1.00 0.00 O ATOM 0 H SER A 39 -5.984 11.821 -6.997 1.00 0.00 H new ATOM 0 HA SER A 39 -5.764 14.767 -7.067 1.00 0.00 H new ATOM 0 HB2 SER A 39 -3.789 12.479 -6.854 1.00 0.00 H new ATOM 0 HB3 SER A 39 -3.264 14.039 -7.455 1.00 0.00 H new ATOM 0 HG SER A 39 -3.012 13.852 -5.157 1.00 0.00 H new ATOM 568 N GLY A 40 -4.987 14.960 -9.492 1.00 0.00 N ATOM 569 CA GLY A 40 -4.898 15.085 -10.935 1.00 0.00 C ATOM 570 C GLY A 40 -6.161 14.626 -11.636 1.00 0.00 C ATOM 571 O GLY A 40 -6.288 13.470 -12.040 1.00 0.00 O ATOM 0 H GLY A 40 -4.756 15.807 -8.973 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -4.699 16.125 -11.195 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -4.053 14.499 -11.296 1.00 0.00 H new ATOM 575 N PRO A 41 -7.126 15.546 -11.789 1.00 0.00 N ATOM 576 CA PRO A 41 -8.403 15.252 -12.445 1.00 0.00 C ATOM 577 C PRO A 41 -8.245 15.026 -13.945 1.00 0.00 C ATOM 578 O PRO A 41 -7.149 15.152 -14.490 1.00 0.00 O ATOM 579 CB PRO A 41 -9.236 16.508 -12.178 1.00 0.00 C ATOM 580 CG PRO A 41 -8.234 17.593 -11.982 1.00 0.00 C ATOM 581 CD PRO A 41 -7.043 16.944 -11.333 1.00 0.00 C ATOM 0 HA PRO A 41 -8.855 14.336 -12.066 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -9.899 16.728 -13.014 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -9.865 16.386 -11.296 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -7.960 18.048 -12.934 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -8.637 18.387 -11.353 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -6.110 17.414 -11.645 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -7.089 17.016 -10.246 1.00 0.00 H new ATOM 589 N SER A 42 -9.348 14.693 -14.608 1.00 0.00 N ATOM 590 CA SER A 42 -9.332 14.446 -16.045 1.00 0.00 C ATOM 591 C SER A 42 -8.623 13.133 -16.363 1.00 0.00 C ATOM 592 O SER A 42 -7.860 13.044 -17.324 1.00 0.00 O ATOM 593 CB SER A 42 -8.642 15.601 -16.774 1.00 0.00 C ATOM 594 OG SER A 42 -8.920 15.566 -18.163 1.00 0.00 O ATOM 0 H SER A 42 -10.264 14.588 -14.173 1.00 0.00 H new ATOM 0 HA SER A 42 -10.364 14.373 -16.388 1.00 0.00 H new ATOM 0 HB2 SER A 42 -8.977 16.551 -16.357 1.00 0.00 H new ATOM 0 HB3 SER A 42 -7.565 15.545 -16.614 1.00 0.00 H new ATOM 0 HG SER A 42 -8.625 14.708 -18.534 1.00 0.00 H new ATOM 600 N SER A 43 -8.880 12.116 -15.546 1.00 0.00 N ATOM 601 CA SER A 43 -8.264 10.808 -15.737 1.00 0.00 C ATOM 602 C SER A 43 -9.050 9.980 -16.749 1.00 0.00 C ATOM 603 O SER A 43 -10.241 10.204 -16.961 1.00 0.00 O ATOM 604 CB SER A 43 -8.181 10.061 -14.404 1.00 0.00 C ATOM 605 OG SER A 43 -7.188 9.052 -14.447 1.00 0.00 O ATOM 0 H SER A 43 -9.510 12.173 -14.746 1.00 0.00 H new ATOM 0 HA SER A 43 -7.256 10.961 -16.123 1.00 0.00 H new ATOM 0 HB2 SER A 43 -7.955 10.764 -13.603 1.00 0.00 H new ATOM 0 HB3 SER A 43 -9.148 9.614 -14.173 1.00 0.00 H new ATOM 0 HG SER A 43 -7.153 8.590 -13.583 1.00 0.00 H new ATOM 611 N GLY A 44 -8.373 9.021 -17.372 1.00 0.00 N ATOM 612 CA GLY A 44 -9.022 8.173 -18.355 1.00 0.00 C ATOM 613 C GLY A 44 -9.065 6.719 -17.929 1.00 0.00 C ATOM 614 O GLY A 44 -8.886 5.842 -18.772 1.00 0.00 O ATOM 0 H GLY A 44 -7.386 8.816 -17.214 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -10.038 8.529 -18.523 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.494 8.254 -19.305 1.00 0.00 H new TER 618 GLY A 44 HETATM 619 ZN ZN A 201 3.664 5.150 -0.888 1.00 0.00 ZN