USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 350 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 14 HIS HD1 : A 14 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 39 HIS HD1 : A 39 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD NoAdj-H: A 42 HIS HD1 : A 42 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Set 1.1: A 37 HIS : no HD1:sc= -0.901 X(o=-0.9,f=-0.55) USER MOD Set 1.2: A 38 THR OG1 : rot 180:sc=-0.000548 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 180:sc= 0 USER MOD Single : A 5 SER OG : rot 44:sc= 1.05 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.0584 K(o=-0.058,f=-1.8!) USER MOD Single : A 15 HIS : no HD1:sc= -0.16 X(o=-0.16,f=0.0012) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -1.22 K(o=-1.2,f=-0.24) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot -56:sc= 0.0246 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.833 -26.594 6.003 1.00 0.00 N ATOM 2 CA GLY A 1 -10.463 -25.636 5.112 1.00 0.00 C ATOM 3 C GLY A 1 -9.453 -24.797 4.356 1.00 0.00 C ATOM 4 O GLY A 1 -8.916 -23.827 4.892 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.566 -27.143 6.497 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.231 -27.238 5.451 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.251 -26.088 6.701 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.095 -26.167 4.400 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.115 -24.981 5.690 1.00 0.00 H new ATOM 8 N SER A 2 -9.192 -25.170 3.107 1.00 0.00 N ATOM 9 CA SER A 2 -8.235 -24.448 2.277 1.00 0.00 C ATOM 10 C SER A 2 -8.777 -23.075 1.892 1.00 0.00 C ATOM 11 O SER A 2 -9.987 -22.887 1.763 1.00 0.00 O ATOM 12 CB SER A 2 -7.910 -25.252 1.017 1.00 0.00 C ATOM 13 OG SER A 2 -8.963 -25.166 0.072 1.00 0.00 O ATOM 0 H SER A 2 -9.630 -25.968 2.648 1.00 0.00 H new ATOM 0 HA SER A 2 -7.322 -24.310 2.856 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.987 -24.880 0.572 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.739 -26.295 1.282 1.00 0.00 H new ATOM 0 HG SER A 2 -8.731 -25.687 -0.725 1.00 0.00 H new ATOM 19 N SER A 3 -7.873 -22.118 1.710 1.00 0.00 N ATOM 20 CA SER A 3 -8.259 -20.760 1.344 1.00 0.00 C ATOM 21 C SER A 3 -7.041 -19.943 0.926 1.00 0.00 C ATOM 22 O SER A 3 -5.902 -20.336 1.170 1.00 0.00 O ATOM 23 CB SER A 3 -8.971 -20.077 2.513 1.00 0.00 C ATOM 24 OG SER A 3 -8.119 -19.981 3.642 1.00 0.00 O ATOM 0 H SER A 3 -6.868 -22.258 1.810 1.00 0.00 H new ATOM 0 HA SER A 3 -8.942 -20.818 0.497 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.296 -19.081 2.213 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.867 -20.639 2.776 1.00 0.00 H new ATOM 0 HG SER A 3 -8.596 -19.539 4.375 1.00 0.00 H new ATOM 30 N GLY A 4 -7.291 -18.800 0.294 1.00 0.00 N ATOM 31 CA GLY A 4 -6.206 -17.943 -0.148 1.00 0.00 C ATOM 32 C GLY A 4 -6.648 -16.943 -1.198 1.00 0.00 C ATOM 33 O GLY A 4 -6.005 -16.800 -2.238 1.00 0.00 O ATOM 0 H GLY A 4 -8.226 -18.452 0.080 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.797 -17.408 0.709 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.403 -18.559 -0.552 1.00 0.00 H new ATOM 37 N SER A 5 -7.750 -16.251 -0.927 1.00 0.00 N ATOM 38 CA SER A 5 -8.280 -15.263 -1.859 1.00 0.00 C ATOM 39 C SER A 5 -8.299 -13.875 -1.227 1.00 0.00 C ATOM 40 O SER A 5 -9.317 -13.441 -0.685 1.00 0.00 O ATOM 41 CB SER A 5 -9.692 -15.654 -2.301 1.00 0.00 C ATOM 42 OG SER A 5 -10.586 -15.663 -1.202 1.00 0.00 O ATOM 0 H SER A 5 -8.293 -16.356 -0.070 1.00 0.00 H new ATOM 0 HA SER A 5 -7.628 -15.237 -2.732 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.047 -14.953 -3.057 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.671 -16.640 -2.765 1.00 0.00 H new ATOM 0 HG SER A 5 -10.430 -14.871 -0.647 1.00 0.00 H new ATOM 48 N SER A 6 -7.167 -13.183 -1.299 1.00 0.00 N ATOM 49 CA SER A 6 -7.051 -11.845 -0.730 1.00 0.00 C ATOM 50 C SER A 6 -8.078 -10.901 -1.349 1.00 0.00 C ATOM 51 O SER A 6 -8.795 -10.196 -0.641 1.00 0.00 O ATOM 52 CB SER A 6 -5.640 -11.295 -0.948 1.00 0.00 C ATOM 53 OG SER A 6 -5.339 -10.276 -0.011 1.00 0.00 O ATOM 0 H SER A 6 -6.317 -13.526 -1.746 1.00 0.00 H new ATOM 0 HA SER A 6 -7.245 -11.914 0.340 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.914 -12.103 -0.857 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.553 -10.900 -1.960 1.00 0.00 H new ATOM 0 HG SER A 6 -4.431 -9.943 -0.171 1.00 0.00 H new ATOM 59 N GLY A 7 -8.141 -10.894 -2.677 1.00 0.00 N ATOM 60 CA GLY A 7 -9.082 -10.033 -3.370 1.00 0.00 C ATOM 61 C GLY A 7 -8.510 -8.659 -3.655 1.00 0.00 C ATOM 62 O GLY A 7 -8.681 -8.123 -4.749 1.00 0.00 O ATOM 0 H GLY A 7 -7.558 -11.469 -3.285 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.376 -10.503 -4.309 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.985 -9.929 -2.769 1.00 0.00 H new ATOM 66 N GLU A 8 -7.829 -8.086 -2.666 1.00 0.00 N ATOM 67 CA GLU A 8 -7.232 -6.764 -2.816 1.00 0.00 C ATOM 68 C GLU A 8 -5.854 -6.713 -2.164 1.00 0.00 C ATOM 69 O GLU A 8 -5.734 -6.723 -0.939 1.00 0.00 O ATOM 70 CB GLU A 8 -8.140 -5.698 -2.200 1.00 0.00 C ATOM 71 CG GLU A 8 -9.516 -5.625 -2.842 1.00 0.00 C ATOM 72 CD GLU A 8 -10.476 -6.656 -2.281 1.00 0.00 C ATOM 73 OE1 GLU A 8 -10.238 -7.139 -1.155 1.00 0.00 O ATOM 74 OE2 GLU A 8 -11.466 -6.980 -2.970 1.00 0.00 O ATOM 0 H GLU A 8 -7.678 -8.517 -1.754 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.118 -6.563 -3.881 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -8.255 -5.902 -1.136 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.656 -4.726 -2.287 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -9.931 -4.628 -2.692 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.419 -5.771 -3.918 1.00 0.00 H new ATOM 81 N SER A 9 -4.815 -6.658 -2.992 1.00 0.00 N ATOM 82 CA SER A 9 -3.445 -6.609 -2.497 1.00 0.00 C ATOM 83 C SER A 9 -3.193 -5.320 -1.721 1.00 0.00 C ATOM 84 O SER A 9 -3.824 -4.294 -1.977 1.00 0.00 O ATOM 85 CB SER A 9 -2.456 -6.720 -3.660 1.00 0.00 C ATOM 86 OG SER A 9 -2.416 -8.040 -4.172 1.00 0.00 O ATOM 0 H SER A 9 -4.897 -6.646 -4.009 1.00 0.00 H new ATOM 0 HA SER A 9 -3.298 -7.453 -1.823 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.742 -6.028 -4.452 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.461 -6.427 -3.325 1.00 0.00 H new ATOM 0 HG SER A 9 -1.778 -8.084 -4.915 1.00 0.00 H new ATOM 92 N LEU A 10 -2.266 -5.381 -0.771 1.00 0.00 N ATOM 93 CA LEU A 10 -1.929 -4.219 0.044 1.00 0.00 C ATOM 94 C LEU A 10 -0.463 -4.255 0.463 1.00 0.00 C ATOM 95 O LEU A 10 0.077 -5.314 0.784 1.00 0.00 O ATOM 96 CB LEU A 10 -2.824 -4.165 1.284 1.00 0.00 C ATOM 97 CG LEU A 10 -4.329 -4.250 1.029 1.00 0.00 C ATOM 98 CD1 LEU A 10 -5.066 -4.628 2.305 1.00 0.00 C ATOM 99 CD2 LEU A 10 -4.853 -2.931 0.480 1.00 0.00 C ATOM 0 H LEU A 10 -1.735 -6.222 -0.546 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.095 -3.324 -0.556 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.541 -4.982 1.947 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.618 -3.236 1.816 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.508 -5.027 0.286 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.136 -4.684 2.104 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.712 -5.597 2.656 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.879 -3.874 3.070 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.926 -3.010 0.305 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.661 -2.135 1.200 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.348 -2.701 -0.458 1.00 0.00 H new ATOM 111 N CYS A 11 0.176 -3.090 0.459 1.00 0.00 N ATOM 112 CA CYS A 11 1.580 -2.986 0.840 1.00 0.00 C ATOM 113 C CYS A 11 1.824 -3.634 2.199 1.00 0.00 C ATOM 114 O CYS A 11 1.081 -3.423 3.158 1.00 0.00 O ATOM 115 CB CYS A 11 2.012 -1.519 0.877 1.00 0.00 C ATOM 116 SG CYS A 11 3.783 -1.257 0.539 1.00 0.00 S ATOM 0 H CYS A 11 -0.256 -2.204 0.196 1.00 0.00 H new ATOM 0 HA CYS A 11 2.174 -3.514 0.094 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.427 -0.960 0.146 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.775 -1.106 1.858 1.00 0.00 H new ATOM 121 N PRO A 12 2.891 -4.443 2.286 1.00 0.00 N ATOM 122 CA PRO A 12 3.259 -5.138 3.523 1.00 0.00 C ATOM 123 C PRO A 12 3.773 -4.182 4.594 1.00 0.00 C ATOM 124 O PRO A 12 4.098 -4.599 5.705 1.00 0.00 O ATOM 125 CB PRO A 12 4.371 -6.090 3.077 1.00 0.00 C ATOM 126 CG PRO A 12 4.957 -5.449 1.867 1.00 0.00 C ATOM 127 CD PRO A 12 3.820 -4.740 1.183 1.00 0.00 C ATOM 0 HA PRO A 12 2.406 -5.641 3.978 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.120 -6.218 3.859 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.976 -7.080 2.849 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.746 -4.748 2.140 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.405 -6.194 1.209 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.155 -3.831 0.684 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.354 -5.367 0.423 1.00 0.00 H new ATOM 135 N GLN A 13 3.844 -2.900 4.252 1.00 0.00 N ATOM 136 CA GLN A 13 4.319 -1.886 5.185 1.00 0.00 C ATOM 137 C GLN A 13 3.308 -0.752 5.319 1.00 0.00 C ATOM 138 O GLN A 13 3.091 -0.225 6.411 1.00 0.00 O ATOM 139 CB GLN A 13 5.668 -1.330 4.725 1.00 0.00 C ATOM 140 CG GLN A 13 6.212 -0.231 5.622 1.00 0.00 C ATOM 141 CD GLN A 13 6.915 -0.774 6.850 1.00 0.00 C ATOM 142 OE1 GLN A 13 7.236 -1.961 6.922 1.00 0.00 O ATOM 143 NE2 GLN A 13 7.160 0.093 7.825 1.00 0.00 N ATOM 0 H GLN A 13 3.579 -2.539 3.336 1.00 0.00 H new ATOM 0 HA GLN A 13 4.441 -2.356 6.161 1.00 0.00 H new ATOM 0 HB2 GLN A 13 6.392 -2.144 4.683 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.565 -0.942 3.712 1.00 0.00 H new ATOM 0 HG2 GLN A 13 6.908 0.386 5.053 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.393 0.417 5.934 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.877 1.068 7.724 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.631 -0.216 8.675 1.00 0.00 H new ATOM 152 N HIS A 14 2.691 -0.381 4.202 1.00 0.00 N ATOM 153 CA HIS A 14 1.702 0.691 4.194 1.00 0.00 C ATOM 154 C HIS A 14 0.286 0.123 4.207 1.00 0.00 C ATOM 155 O HIS A 14 -0.672 0.823 4.539 1.00 0.00 O ATOM 156 CB HIS A 14 1.895 1.584 2.968 1.00 0.00 C ATOM 157 CG HIS A 14 3.270 2.167 2.863 1.00 0.00 C ATOM 158 ND1 HIS A 14 3.986 2.199 1.685 1.00 0.00 N ATOM 159 CD2 HIS A 14 4.061 2.745 3.798 1.00 0.00 C ATOM 160 CE1 HIS A 14 5.158 2.770 1.900 1.00 0.00 C ATOM 161 NE2 HIS A 14 5.228 3.111 3.174 1.00 0.00 N ATOM 0 H HIS A 14 2.858 -0.807 3.290 1.00 0.00 H new ATOM 0 HA HIS A 14 1.843 1.289 5.094 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.686 1.004 2.069 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.167 2.395 3.001 1.00 0.00 H new ATOM 0 HD2 HIS A 14 3.819 2.891 4.840 1.00 0.00 H new ATOM 0 HE1 HIS A 14 5.928 2.931 1.160 1.00 0.00 H new ATOM 0 HE2 HIS A 14 6.020 3.572 3.622 1.00 0.00 H new ATOM 169 N HIS A 15 0.160 -1.149 3.842 1.00 0.00 N ATOM 170 CA HIS A 15 -1.140 -1.810 3.811 1.00 0.00 C ATOM 171 C HIS A 15 -2.134 -1.016 2.969 1.00 0.00 C ATOM 172 O HIS A 15 -3.292 -0.852 3.351 1.00 0.00 O ATOM 173 CB HIS A 15 -1.681 -1.985 5.230 1.00 0.00 C ATOM 174 CG HIS A 15 -1.073 -3.140 5.965 1.00 0.00 C ATOM 175 ND1 HIS A 15 -1.803 -3.988 6.770 1.00 0.00 N ATOM 176 CD2 HIS A 15 0.204 -3.587 6.011 1.00 0.00 C ATOM 177 CE1 HIS A 15 -1.002 -4.905 7.282 1.00 0.00 C ATOM 178 NE2 HIS A 15 0.222 -4.684 6.836 1.00 0.00 N ATOM 0 H HIS A 15 0.942 -1.742 3.564 1.00 0.00 H new ATOM 0 HA HIS A 15 -1.009 -2.792 3.357 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -1.500 -1.070 5.794 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.761 -2.123 5.184 1.00 0.00 H new ATOM 0 HD2 HIS A 15 1.051 -3.160 5.495 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -1.297 -5.700 7.951 1.00 0.00 H new ATOM 0 HE2 HIS A 15 1.046 -5.238 7.067 1.00 0.00 H new ATOM 186 N GLU A 16 -1.672 -0.525 1.823 1.00 0.00 N ATOM 187 CA GLU A 16 -2.522 0.253 0.929 1.00 0.00 C ATOM 188 C GLU A 16 -2.668 -0.440 -0.423 1.00 0.00 C ATOM 189 O GLU A 16 -1.784 -1.180 -0.852 1.00 0.00 O ATOM 190 CB GLU A 16 -1.944 1.656 0.734 1.00 0.00 C ATOM 191 CG GLU A 16 -2.046 2.533 1.971 1.00 0.00 C ATOM 192 CD GLU A 16 -3.465 2.990 2.247 1.00 0.00 C ATOM 193 OE1 GLU A 16 -4.293 2.145 2.646 1.00 0.00 O ATOM 194 OE2 GLU A 16 -3.747 4.193 2.065 1.00 0.00 O ATOM 0 H GLU A 16 -0.715 -0.652 1.492 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.509 0.333 1.386 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.897 1.571 0.444 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.465 2.143 -0.091 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.671 1.982 2.834 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -1.405 3.406 1.847 1.00 0.00 H new ATOM 201 N ALA A 17 -3.793 -0.196 -1.087 1.00 0.00 N ATOM 202 CA ALA A 17 -4.056 -0.794 -2.390 1.00 0.00 C ATOM 203 C ALA A 17 -2.839 -0.680 -3.303 1.00 0.00 C ATOM 204 O ALA A 17 -2.382 0.422 -3.610 1.00 0.00 O ATOM 205 CB ALA A 17 -5.267 -0.139 -3.037 1.00 0.00 C ATOM 0 H ALA A 17 -4.537 0.412 -0.744 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.267 -1.853 -2.240 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.451 -0.596 -4.009 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.140 -0.278 -2.399 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.078 0.927 -3.167 1.00 0.00 H new ATOM 211 N LEU A 18 -2.319 -1.824 -3.733 1.00 0.00 N ATOM 212 CA LEU A 18 -1.154 -1.852 -4.610 1.00 0.00 C ATOM 213 C LEU A 18 -1.562 -1.639 -6.065 1.00 0.00 C ATOM 214 O LEU A 18 -1.713 -2.596 -6.824 1.00 0.00 O ATOM 215 CB LEU A 18 -0.414 -3.183 -4.466 1.00 0.00 C ATOM 216 CG LEU A 18 0.231 -3.448 -3.105 1.00 0.00 C ATOM 217 CD1 LEU A 18 0.693 -4.894 -3.007 1.00 0.00 C ATOM 218 CD2 LEU A 18 1.396 -2.497 -2.873 1.00 0.00 C ATOM 0 H LEU A 18 -2.685 -2.744 -3.489 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.489 -1.040 -4.315 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.115 -3.990 -4.677 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.363 -3.228 -5.229 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.515 -3.273 -2.330 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.150 -5.065 -2.032 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.163 -5.558 -3.128 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.424 -5.096 -3.790 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.843 -2.700 -1.900 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.144 -2.641 -3.653 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.037 -1.468 -2.900 1.00 0.00 H new ATOM 230 N SER A 19 -1.738 -0.378 -6.446 1.00 0.00 N ATOM 231 CA SER A 19 -2.130 -0.039 -7.809 1.00 0.00 C ATOM 232 C SER A 19 -1.008 0.701 -8.530 1.00 0.00 C ATOM 233 O SER A 19 -1.257 1.588 -9.346 1.00 0.00 O ATOM 234 CB SER A 19 -3.397 0.819 -7.799 1.00 0.00 C ATOM 235 OG SER A 19 -4.555 0.016 -7.646 1.00 0.00 O ATOM 0 H SER A 19 -1.615 0.426 -5.830 1.00 0.00 H new ATOM 0 HA SER A 19 -2.331 -0.967 -8.344 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.343 1.544 -6.986 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.464 1.386 -8.728 1.00 0.00 H new ATOM 0 HG SER A 19 -5.351 0.588 -7.641 1.00 0.00 H new ATOM 241 N LEU A 20 0.230 0.329 -8.221 1.00 0.00 N ATOM 242 CA LEU A 20 1.393 0.956 -8.839 1.00 0.00 C ATOM 243 C LEU A 20 2.531 -0.047 -9.002 1.00 0.00 C ATOM 244 O LEU A 20 2.521 -1.117 -8.393 1.00 0.00 O ATOM 245 CB LEU A 20 1.863 2.145 -7.998 1.00 0.00 C ATOM 246 CG LEU A 20 0.886 3.316 -7.887 1.00 0.00 C ATOM 247 CD1 LEU A 20 1.290 4.241 -6.749 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.818 4.081 -9.201 1.00 0.00 C ATOM 0 H LEU A 20 0.454 -0.403 -7.547 1.00 0.00 H new ATOM 0 HA LEU A 20 1.101 1.310 -9.828 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.086 1.788 -6.993 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.797 2.516 -8.420 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.105 2.918 -7.670 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.584 5.069 -6.685 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.286 3.687 -5.811 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.290 4.631 -6.935 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.118 4.911 -9.103 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.807 4.468 -9.448 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.481 3.413 -9.994 1.00 0.00 H new ATOM 260 N PHE A 21 3.511 0.307 -9.826 1.00 0.00 N ATOM 261 CA PHE A 21 4.657 -0.562 -10.068 1.00 0.00 C ATOM 262 C PHE A 21 5.883 0.253 -10.470 1.00 0.00 C ATOM 263 O PHE A 21 5.853 0.998 -11.450 1.00 0.00 O ATOM 264 CB PHE A 21 4.329 -1.582 -11.160 1.00 0.00 C ATOM 265 CG PHE A 21 5.544 -2.220 -11.770 1.00 0.00 C ATOM 266 CD1 PHE A 21 6.183 -1.631 -12.850 1.00 0.00 C ATOM 267 CD2 PHE A 21 6.048 -3.407 -11.264 1.00 0.00 C ATOM 268 CE1 PHE A 21 7.301 -2.216 -13.414 1.00 0.00 C ATOM 269 CE2 PHE A 21 7.167 -3.996 -11.823 1.00 0.00 C ATOM 270 CZ PHE A 21 7.794 -3.399 -12.899 1.00 0.00 C ATOM 0 H PHE A 21 3.535 1.189 -10.337 1.00 0.00 H new ATOM 0 HA PHE A 21 4.882 -1.091 -9.142 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.692 -2.360 -10.739 1.00 0.00 H new ATOM 0 HB3 PHE A 21 3.754 -1.090 -11.945 1.00 0.00 H new ATOM 0 HD1 PHE A 21 5.803 -0.705 -13.255 1.00 0.00 H new ATOM 0 HD2 PHE A 21 5.561 -3.878 -10.423 1.00 0.00 H new ATOM 0 HE1 PHE A 21 7.789 -1.749 -14.257 1.00 0.00 H new ATOM 0 HE2 PHE A 21 7.550 -4.921 -11.419 1.00 0.00 H new ATOM 0 HZ PHE A 21 8.669 -3.857 -13.337 1.00 0.00 H new ATOM 280 N CYS A 22 6.960 0.107 -9.706 1.00 0.00 N ATOM 281 CA CYS A 22 8.196 0.830 -9.980 1.00 0.00 C ATOM 282 C CYS A 22 8.810 0.375 -11.301 1.00 0.00 C ATOM 283 O CYS A 22 8.682 -0.786 -11.690 1.00 0.00 O ATOM 284 CB CYS A 22 9.196 0.621 -8.841 1.00 0.00 C ATOM 285 SG CYS A 22 10.502 1.888 -8.757 1.00 0.00 S ATOM 0 H CYS A 22 7.002 -0.506 -8.892 1.00 0.00 H new ATOM 0 HA CYS A 22 7.959 1.891 -10.056 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.655 0.609 -7.895 1.00 0.00 H new ATOM 0 HB3 CYS A 22 9.661 -0.358 -8.955 1.00 0.00 H new ATOM 290 N TYR A 23 9.478 1.298 -11.984 1.00 0.00 N ATOM 291 CA TYR A 23 10.111 0.993 -13.262 1.00 0.00 C ATOM 292 C TYR A 23 11.595 0.692 -13.077 1.00 0.00 C ATOM 293 O TYR A 23 12.144 -0.197 -13.726 1.00 0.00 O ATOM 294 CB TYR A 23 9.933 2.160 -14.234 1.00 0.00 C ATOM 295 CG TYR A 23 9.982 1.750 -15.689 1.00 0.00 C ATOM 296 CD1 TYR A 23 8.918 1.079 -16.278 1.00 0.00 C ATOM 297 CD2 TYR A 23 11.093 2.033 -16.474 1.00 0.00 C ATOM 298 CE1 TYR A 23 8.958 0.702 -17.606 1.00 0.00 C ATOM 299 CE2 TYR A 23 11.142 1.660 -17.803 1.00 0.00 C ATOM 300 CZ TYR A 23 10.072 0.995 -18.365 1.00 0.00 C ATOM 301 OH TYR A 23 10.118 0.621 -19.688 1.00 0.00 O ATOM 0 H TYR A 23 9.595 2.263 -11.675 1.00 0.00 H new ATOM 0 HA TYR A 23 9.628 0.107 -13.676 1.00 0.00 H new ATOM 0 HB2 TYR A 23 8.978 2.646 -14.034 1.00 0.00 H new ATOM 0 HB3 TYR A 23 10.712 2.899 -14.047 1.00 0.00 H new ATOM 0 HD1 TYR A 23 8.044 0.848 -15.687 1.00 0.00 H new ATOM 0 HD2 TYR A 23 11.933 2.554 -16.038 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.122 0.181 -18.048 1.00 0.00 H new ATOM 0 HE2 TYR A 23 12.013 1.888 -18.399 1.00 0.00 H new ATOM 0 HH TYR A 23 10.971 0.904 -20.078 1.00 0.00 H new ATOM 311 N GLU A 24 12.237 1.441 -12.186 1.00 0.00 N ATOM 312 CA GLU A 24 13.658 1.254 -11.915 1.00 0.00 C ATOM 313 C GLU A 24 13.887 0.036 -11.025 1.00 0.00 C ATOM 314 O GLU A 24 14.896 -0.658 -11.153 1.00 0.00 O ATOM 315 CB GLU A 24 14.241 2.503 -11.249 1.00 0.00 C ATOM 316 CG GLU A 24 15.736 2.665 -11.463 1.00 0.00 C ATOM 317 CD GLU A 24 16.309 3.848 -10.707 1.00 0.00 C ATOM 318 OE1 GLU A 24 15.553 4.808 -10.449 1.00 0.00 O ATOM 319 OE2 GLU A 24 17.512 3.814 -10.373 1.00 0.00 O ATOM 0 H GLU A 24 11.797 2.182 -11.640 1.00 0.00 H new ATOM 0 HA GLU A 24 14.164 1.087 -12.866 1.00 0.00 H new ATOM 0 HB2 GLU A 24 13.729 3.384 -11.637 1.00 0.00 H new ATOM 0 HB3 GLU A 24 14.038 2.462 -10.179 1.00 0.00 H new ATOM 0 HG2 GLU A 24 16.245 1.755 -11.146 1.00 0.00 H new ATOM 0 HG3 GLU A 24 15.936 2.788 -12.528 1.00 0.00 H new ATOM 326 N ASP A 25 12.944 -0.217 -10.125 1.00 0.00 N ATOM 327 CA ASP A 25 13.042 -1.351 -9.213 1.00 0.00 C ATOM 328 C ASP A 25 12.354 -2.580 -9.800 1.00 0.00 C ATOM 329 O ASP A 25 12.667 -3.712 -9.432 1.00 0.00 O ATOM 330 CB ASP A 25 12.420 -1.001 -7.861 1.00 0.00 C ATOM 331 CG ASP A 25 12.835 0.372 -7.370 1.00 0.00 C ATOM 332 OD1 ASP A 25 13.859 0.892 -7.861 1.00 0.00 O ATOM 333 OD2 ASP A 25 12.137 0.926 -6.495 1.00 0.00 O ATOM 0 H ASP A 25 12.103 0.348 -10.007 1.00 0.00 H new ATOM 0 HA ASP A 25 14.098 -1.580 -9.070 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.334 -1.041 -7.943 1.00 0.00 H new ATOM 0 HB3 ASP A 25 12.712 -1.750 -7.125 1.00 0.00 H new ATOM 338 N GLN A 26 11.417 -2.348 -10.713 1.00 0.00 N ATOM 339 CA GLN A 26 10.684 -3.437 -11.349 1.00 0.00 C ATOM 340 C GLN A 26 9.872 -4.220 -10.322 1.00 0.00 C ATOM 341 O GLN A 26 9.726 -5.437 -10.430 1.00 0.00 O ATOM 342 CB GLN A 26 11.651 -4.375 -12.074 1.00 0.00 C ATOM 343 CG GLN A 26 12.359 -3.726 -13.253 1.00 0.00 C ATOM 344 CD GLN A 26 11.436 -3.495 -14.433 1.00 0.00 C ATOM 345 OE1 GLN A 26 11.470 -4.235 -15.417 1.00 0.00 O ATOM 346 NE2 GLN A 26 10.603 -2.465 -14.341 1.00 0.00 N ATOM 0 H GLN A 26 11.147 -1.416 -11.029 1.00 0.00 H new ATOM 0 HA GLN A 26 9.996 -3.003 -12.075 1.00 0.00 H new ATOM 0 HB2 GLN A 26 12.397 -4.733 -11.365 1.00 0.00 H new ATOM 0 HB3 GLN A 26 11.102 -5.248 -12.426 1.00 0.00 H new ATOM 0 HG2 GLN A 26 12.784 -2.773 -12.937 1.00 0.00 H new ATOM 0 HG3 GLN A 26 13.190 -4.358 -13.565 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.608 -1.878 -13.507 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.958 -2.261 -15.104 1.00 0.00 H new ATOM 355 N GLU A 27 9.348 -3.513 -9.326 1.00 0.00 N ATOM 356 CA GLU A 27 8.551 -4.143 -8.280 1.00 0.00 C ATOM 357 C GLU A 27 7.225 -3.413 -8.091 1.00 0.00 C ATOM 358 O GLU A 27 7.122 -2.214 -8.350 1.00 0.00 O ATOM 359 CB GLU A 27 9.327 -4.162 -6.961 1.00 0.00 C ATOM 360 CG GLU A 27 10.717 -4.764 -7.081 1.00 0.00 C ATOM 361 CD GLU A 27 11.655 -4.289 -5.988 1.00 0.00 C ATOM 362 OE1 GLU A 27 11.231 -4.264 -4.813 1.00 0.00 O ATOM 363 OE2 GLU A 27 12.811 -3.942 -6.306 1.00 0.00 O ATOM 0 H GLU A 27 9.461 -2.505 -9.221 1.00 0.00 H new ATOM 0 HA GLU A 27 8.341 -5.168 -8.586 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.413 -3.142 -6.585 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.758 -4.727 -6.223 1.00 0.00 H new ATOM 0 HG2 GLU A 27 10.643 -5.851 -7.044 1.00 0.00 H new ATOM 0 HG3 GLU A 27 11.138 -4.506 -8.053 1.00 0.00 H new ATOM 370 N ALA A 28 6.212 -4.145 -7.640 1.00 0.00 N ATOM 371 CA ALA A 28 4.892 -3.568 -7.416 1.00 0.00 C ATOM 372 C ALA A 28 4.848 -2.792 -6.104 1.00 0.00 C ATOM 373 O ALA A 28 5.125 -3.339 -5.037 1.00 0.00 O ATOM 374 CB ALA A 28 3.832 -4.659 -7.421 1.00 0.00 C ATOM 0 H ALA A 28 6.280 -5.139 -7.422 1.00 0.00 H new ATOM 0 HA ALA A 28 4.685 -2.871 -8.228 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.851 -4.214 -7.253 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.839 -5.168 -8.385 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.045 -5.377 -6.629 1.00 0.00 H new ATOM 380 N VAL A 29 4.499 -1.512 -6.191 1.00 0.00 N ATOM 381 CA VAL A 29 4.419 -0.660 -5.011 1.00 0.00 C ATOM 382 C VAL A 29 3.014 -0.093 -4.837 1.00 0.00 C ATOM 383 O VAL A 29 2.151 -0.268 -5.697 1.00 0.00 O ATOM 384 CB VAL A 29 5.425 0.504 -5.089 1.00 0.00 C ATOM 385 CG1 VAL A 29 6.851 -0.023 -5.110 1.00 0.00 C ATOM 386 CG2 VAL A 29 5.148 1.366 -6.312 1.00 0.00 C ATOM 0 H VAL A 29 4.267 -1.043 -7.067 1.00 0.00 H new ATOM 0 HA VAL A 29 4.665 -1.285 -4.152 1.00 0.00 H new ATOM 0 HB VAL A 29 5.306 1.124 -4.201 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.547 0.814 -5.165 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.041 -0.594 -4.201 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.988 -0.667 -5.979 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.868 2.184 -6.352 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.238 0.759 -7.213 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.139 1.774 -6.249 1.00 0.00 H new ATOM 396 N CYS A 30 2.792 0.589 -3.718 1.00 0.00 N ATOM 397 CA CYS A 30 1.492 1.183 -3.430 1.00 0.00 C ATOM 398 C CYS A 30 1.546 2.702 -3.567 1.00 0.00 C ATOM 399 O CYS A 30 2.592 3.272 -3.883 1.00 0.00 O ATOM 400 CB CYS A 30 1.035 0.803 -2.020 1.00 0.00 C ATOM 401 SG CYS A 30 1.708 1.871 -0.707 1.00 0.00 S ATOM 0 H CYS A 30 3.496 0.744 -2.996 1.00 0.00 H new ATOM 0 HA CYS A 30 0.775 0.795 -4.154 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.054 0.839 -1.980 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.327 -0.228 -1.820 1.00 0.00 H new ATOM 406 N LEU A 31 0.413 3.353 -3.326 1.00 0.00 N ATOM 407 CA LEU A 31 0.330 4.806 -3.421 1.00 0.00 C ATOM 408 C LEU A 31 1.338 5.471 -2.489 1.00 0.00 C ATOM 409 O LEU A 31 2.129 6.314 -2.914 1.00 0.00 O ATOM 410 CB LEU A 31 -1.084 5.279 -3.082 1.00 0.00 C ATOM 411 CG LEU A 31 -1.299 6.793 -3.061 1.00 0.00 C ATOM 412 CD1 LEU A 31 -2.728 7.136 -3.451 1.00 0.00 C ATOM 413 CD2 LEU A 31 -0.969 7.359 -1.687 1.00 0.00 C ATOM 0 H LEU A 31 -0.461 2.897 -3.063 1.00 0.00 H new ATOM 0 HA LEU A 31 0.566 5.092 -4.446 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.774 4.844 -3.805 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.354 4.880 -2.104 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.627 7.246 -3.790 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.861 8.218 -3.430 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.930 6.765 -4.456 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.419 6.672 -2.747 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.128 8.437 -1.690 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -1.615 6.899 -0.939 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.073 7.146 -1.446 1.00 0.00 H new ATOM 425 N ILE A 32 1.305 5.086 -1.218 1.00 0.00 N ATOM 426 CA ILE A 32 2.217 5.642 -0.227 1.00 0.00 C ATOM 427 C ILE A 32 3.663 5.557 -0.702 1.00 0.00 C ATOM 428 O ILE A 32 4.411 6.533 -0.630 1.00 0.00 O ATOM 429 CB ILE A 32 2.089 4.917 1.126 1.00 0.00 C ATOM 430 CG1 ILE A 32 0.663 5.046 1.665 1.00 0.00 C ATOM 431 CG2 ILE A 32 3.092 5.478 2.124 1.00 0.00 C ATOM 432 CD1 ILE A 32 0.202 6.478 1.818 1.00 0.00 C ATOM 0 H ILE A 32 0.656 4.391 -0.850 1.00 0.00 H new ATOM 0 HA ILE A 32 1.941 6.688 -0.096 1.00 0.00 H new ATOM 0 HB ILE A 32 2.307 3.859 0.978 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.019 4.523 0.994 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.603 4.548 2.633 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.990 4.956 3.075 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.103 5.339 1.741 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.903 6.541 2.271 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.817 6.493 2.204 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.861 7.000 2.512 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.230 6.975 0.848 1.00 0.00 H new ATOM 444 N CYS A 33 4.052 4.384 -1.190 1.00 0.00 N ATOM 445 CA CYS A 33 5.408 4.169 -1.679 1.00 0.00 C ATOM 446 C CYS A 33 5.805 5.255 -2.676 1.00 0.00 C ATOM 447 O CYS A 33 6.871 5.859 -2.560 1.00 0.00 O ATOM 448 CB CYS A 33 5.525 2.792 -2.336 1.00 0.00 C ATOM 449 SG CYS A 33 5.615 1.410 -1.153 1.00 0.00 S ATOM 0 H CYS A 33 3.446 3.566 -1.257 1.00 0.00 H new ATOM 0 HA CYS A 33 6.086 4.216 -0.827 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.668 2.640 -2.992 1.00 0.00 H new ATOM 0 HB3 CYS A 33 6.415 2.776 -2.966 1.00 0.00 H new ATOM 454 N ALA A 34 4.939 5.497 -3.654 1.00 0.00 N ATOM 455 CA ALA A 34 5.197 6.511 -4.669 1.00 0.00 C ATOM 456 C ALA A 34 5.830 7.755 -4.054 1.00 0.00 C ATOM 457 O ALA A 34 6.952 8.126 -4.399 1.00 0.00 O ATOM 458 CB ALA A 34 3.908 6.875 -5.392 1.00 0.00 C ATOM 0 H ALA A 34 4.053 5.005 -3.765 1.00 0.00 H new ATOM 0 HA ALA A 34 5.901 6.096 -5.391 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.116 7.633 -6.147 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.497 5.987 -5.873 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.186 7.266 -4.675 1.00 0.00 H new ATOM 464 N ILE A 35 5.103 8.395 -3.145 1.00 0.00 N ATOM 465 CA ILE A 35 5.595 9.596 -2.482 1.00 0.00 C ATOM 466 C ILE A 35 6.313 9.253 -1.182 1.00 0.00 C ATOM 467 O ILE A 35 6.253 10.005 -0.210 1.00 0.00 O ATOM 468 CB ILE A 35 4.450 10.580 -2.178 1.00 0.00 C ATOM 469 CG1 ILE A 35 3.522 10.002 -1.108 1.00 0.00 C ATOM 470 CG2 ILE A 35 3.672 10.896 -3.447 1.00 0.00 C ATOM 471 CD1 ILE A 35 2.573 8.948 -1.635 1.00 0.00 C ATOM 0 H ILE A 35 4.171 8.102 -2.851 1.00 0.00 H new ATOM 0 HA ILE A 35 6.298 10.069 -3.168 1.00 0.00 H new ATOM 0 HB ILE A 35 4.879 11.507 -1.798 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.126 9.569 -0.310 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.943 10.812 -0.665 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.866 11.593 -3.216 1.00 0.00 H new ATOM 0 HG22 ILE A 35 4.341 11.345 -4.181 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.251 9.977 -3.854 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.946 8.583 -0.821 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.943 9.381 -2.412 1.00 0.00 H new ATOM 0 HD13 ILE A 35 3.145 8.119 -2.052 1.00 0.00 H new ATOM 483 N SER A 36 6.995 8.111 -1.172 1.00 0.00 N ATOM 484 CA SER A 36 7.724 7.666 0.009 1.00 0.00 C ATOM 485 C SER A 36 9.222 7.899 -0.157 1.00 0.00 C ATOM 486 O SER A 36 9.749 7.859 -1.270 1.00 0.00 O ATOM 487 CB SER A 36 7.453 6.184 0.274 1.00 0.00 C ATOM 488 OG SER A 36 7.747 5.843 1.617 1.00 0.00 O ATOM 0 H SER A 36 7.057 7.478 -1.969 1.00 0.00 H new ATOM 0 HA SER A 36 7.376 8.249 0.861 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.409 5.958 0.059 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.056 5.575 -0.399 1.00 0.00 H new ATOM 0 HG SER A 36 7.564 4.891 1.760 1.00 0.00 H new ATOM 494 N HIS A 37 9.905 8.142 0.957 1.00 0.00 N ATOM 495 CA HIS A 37 11.343 8.381 0.936 1.00 0.00 C ATOM 496 C HIS A 37 12.060 7.308 0.122 1.00 0.00 C ATOM 497 O HIS A 37 12.971 7.605 -0.652 1.00 0.00 O ATOM 498 CB HIS A 37 11.898 8.412 2.360 1.00 0.00 C ATOM 499 CG HIS A 37 12.318 7.067 2.869 1.00 0.00 C ATOM 500 ND1 HIS A 37 11.474 6.230 3.568 1.00 0.00 N ATOM 501 CD2 HIS A 37 13.500 6.415 2.775 1.00 0.00 C ATOM 502 CE1 HIS A 37 12.120 5.121 3.884 1.00 0.00 C ATOM 503 NE2 HIS A 37 13.351 5.208 3.414 1.00 0.00 N ATOM 0 H HIS A 37 9.485 8.179 1.886 1.00 0.00 H new ATOM 0 HA HIS A 37 11.518 9.348 0.465 1.00 0.00 H new ATOM 0 HB2 HIS A 37 12.753 9.087 2.393 1.00 0.00 H new ATOM 0 HB3 HIS A 37 11.141 8.824 3.027 1.00 0.00 H new ATOM 0 HD2 HIS A 37 14.394 6.776 2.288 1.00 0.00 H new ATOM 0 HE1 HIS A 37 11.711 4.286 4.433 1.00 0.00 H new ATOM 0 HE2 HIS A 37 14.074 4.495 3.510 1.00 0.00 H new ATOM 511 N THR A 38 11.644 6.059 0.301 1.00 0.00 N ATOM 512 CA THR A 38 12.247 4.942 -0.415 1.00 0.00 C ATOM 513 C THR A 38 12.170 5.149 -1.923 1.00 0.00 C ATOM 514 O THR A 38 13.194 5.279 -2.595 1.00 0.00 O ATOM 515 CB THR A 38 11.562 3.609 -0.056 1.00 0.00 C ATOM 516 OG1 THR A 38 11.505 3.455 1.367 1.00 0.00 O ATOM 517 CG2 THR A 38 12.310 2.434 -0.669 1.00 0.00 C ATOM 0 H THR A 38 10.891 5.795 0.936 1.00 0.00 H new ATOM 0 HA THR A 38 13.293 4.899 -0.110 1.00 0.00 H new ATOM 0 HB THR A 38 10.550 3.626 -0.460 1.00 0.00 H new ATOM 0 HG1 THR A 38 11.067 2.606 1.587 1.00 0.00 H new ATOM 0 HG21 THR A 38 11.808 1.504 -0.402 1.00 0.00 H new ATOM 0 HG22 THR A 38 12.326 2.539 -1.754 1.00 0.00 H new ATOM 0 HG23 THR A 38 13.332 2.416 -0.291 1.00 0.00 H new ATOM 525 N HIS A 39 10.950 5.181 -2.450 1.00 0.00 N ATOM 526 CA HIS A 39 10.740 5.375 -3.880 1.00 0.00 C ATOM 527 C HIS A 39 10.382 6.826 -4.185 1.00 0.00 C ATOM 528 O HIS A 39 9.488 7.100 -4.986 1.00 0.00 O ATOM 529 CB HIS A 39 9.634 4.447 -4.385 1.00 0.00 C ATOM 530 CG HIS A 39 9.890 3.000 -4.099 1.00 0.00 C ATOM 531 ND1 HIS A 39 10.276 2.098 -5.069 1.00 0.00 N ATOM 532 CD2 HIS A 39 9.814 2.298 -2.944 1.00 0.00 C ATOM 533 CE1 HIS A 39 10.426 0.905 -4.522 1.00 0.00 C ATOM 534 NE2 HIS A 39 10.151 0.999 -3.234 1.00 0.00 N ATOM 0 H HIS A 39 10.092 5.075 -1.908 1.00 0.00 H new ATOM 0 HA HIS A 39 11.670 5.133 -4.395 1.00 0.00 H new ATOM 0 HB2 HIS A 39 8.689 4.738 -3.926 1.00 0.00 H new ATOM 0 HB3 HIS A 39 9.521 4.582 -5.461 1.00 0.00 H new ATOM 0 HD2 HIS A 39 9.539 2.687 -1.975 1.00 0.00 H new ATOM 0 HE1 HIS A 39 10.723 0.005 -5.040 1.00 0.00 H new ATOM 0 HE2 HIS A 39 10.184 0.231 -2.563 1.00 0.00 H new ATOM 542 N ARG A 40 11.084 7.752 -3.540 1.00 0.00 N ATOM 543 CA ARG A 40 10.838 9.175 -3.741 1.00 0.00 C ATOM 544 C ARG A 40 11.371 9.633 -5.095 1.00 0.00 C ATOM 545 O ARG A 40 10.627 10.165 -5.919 1.00 0.00 O ATOM 546 CB ARG A 40 11.490 9.990 -2.622 1.00 0.00 C ATOM 547 CG ARG A 40 11.122 11.464 -2.648 1.00 0.00 C ATOM 548 CD ARG A 40 9.873 11.741 -1.825 1.00 0.00 C ATOM 549 NE ARG A 40 9.333 13.073 -2.081 1.00 0.00 N ATOM 550 CZ ARG A 40 8.546 13.361 -3.112 1.00 0.00 C ATOM 551 NH1 ARG A 40 8.209 12.416 -3.978 1.00 0.00 N ATOM 552 NH2 ARG A 40 8.094 14.598 -3.278 1.00 0.00 N ATOM 0 H ARG A 40 11.828 7.542 -2.874 1.00 0.00 H new ATOM 0 HA ARG A 40 9.761 9.338 -3.720 1.00 0.00 H new ATOM 0 HB2 ARG A 40 11.199 9.568 -1.660 1.00 0.00 H new ATOM 0 HB3 ARG A 40 12.573 9.893 -2.697 1.00 0.00 H new ATOM 0 HG2 ARG A 40 11.952 12.054 -2.261 1.00 0.00 H new ATOM 0 HG3 ARG A 40 10.958 11.781 -3.678 1.00 0.00 H new ATOM 0 HD2 ARG A 40 9.115 10.992 -2.054 1.00 0.00 H new ATOM 0 HD3 ARG A 40 10.108 11.643 -0.765 1.00 0.00 H new ATOM 0 HE ARG A 40 9.573 13.823 -1.433 1.00 0.00 H new ATOM 0 HH11 ARG A 40 8.554 11.464 -3.854 1.00 0.00 H new ATOM 0 HH12 ARG A 40 7.605 12.641 -4.768 1.00 0.00 H new ATOM 0 HH21 ARG A 40 8.351 15.328 -2.614 1.00 0.00 H new ATOM 0 HH22 ARG A 40 7.490 14.818 -4.070 1.00 0.00 H new ATOM 566 N ALA A 41 12.664 9.423 -5.318 1.00 0.00 N ATOM 567 CA ALA A 41 13.296 9.813 -6.573 1.00 0.00 C ATOM 568 C ALA A 41 13.275 8.666 -7.578 1.00 0.00 C ATOM 569 O ALA A 41 14.268 8.404 -8.257 1.00 0.00 O ATOM 570 CB ALA A 41 14.725 10.272 -6.323 1.00 0.00 C ATOM 0 H ALA A 41 13.294 8.985 -4.646 1.00 0.00 H new ATOM 0 HA ALA A 41 12.728 10.642 -6.996 1.00 0.00 H new ATOM 0 HB1 ALA A 41 15.185 10.560 -7.268 1.00 0.00 H new ATOM 0 HB2 ALA A 41 14.720 11.127 -5.647 1.00 0.00 H new ATOM 0 HB3 ALA A 41 15.295 9.458 -5.875 1.00 0.00 H new ATOM 576 N HIS A 42 12.137 7.984 -7.666 1.00 0.00 N ATOM 577 CA HIS A 42 11.987 6.865 -8.589 1.00 0.00 C ATOM 578 C HIS A 42 10.839 7.113 -9.563 1.00 0.00 C ATOM 579 O HIS A 42 9.997 7.982 -9.338 1.00 0.00 O ATOM 580 CB HIS A 42 11.744 5.568 -7.816 1.00 0.00 C ATOM 581 CG HIS A 42 13.003 4.858 -7.426 1.00 0.00 C ATOM 582 ND1 HIS A 42 13.011 3.656 -6.750 1.00 0.00 N ATOM 583 CD2 HIS A 42 14.302 5.186 -7.622 1.00 0.00 C ATOM 584 CE1 HIS A 42 14.260 3.276 -6.546 1.00 0.00 C ATOM 585 NE2 HIS A 42 15.063 4.187 -7.065 1.00 0.00 N ATOM 0 H HIS A 42 11.306 8.187 -7.110 1.00 0.00 H new ATOM 0 HA HIS A 42 12.911 6.772 -9.160 1.00 0.00 H new ATOM 0 HB2 HIS A 42 11.170 5.793 -6.917 1.00 0.00 H new ATOM 0 HB3 HIS A 42 11.134 4.901 -8.425 1.00 0.00 H new ATOM 0 HD2 HIS A 42 14.671 6.069 -8.123 1.00 0.00 H new ATOM 0 HE1 HIS A 42 14.571 2.374 -6.041 1.00 0.00 H new ATOM 0 HE2 HIS A 42 16.082 4.154 -7.054 1.00 0.00 H new ATOM 593 N THR A 43 10.813 6.344 -10.647 1.00 0.00 N ATOM 594 CA THR A 43 9.770 6.482 -11.656 1.00 0.00 C ATOM 595 C THR A 43 8.801 5.306 -11.610 1.00 0.00 C ATOM 596 O THR A 43 9.059 4.253 -12.193 1.00 0.00 O ATOM 597 CB THR A 43 10.368 6.585 -13.072 1.00 0.00 C ATOM 598 OG1 THR A 43 11.236 7.721 -13.156 1.00 0.00 O ATOM 599 CG2 THR A 43 9.269 6.701 -14.117 1.00 0.00 C ATOM 0 H THR A 43 11.502 5.619 -10.849 1.00 0.00 H new ATOM 0 HA THR A 43 9.231 7.402 -11.429 1.00 0.00 H new ATOM 0 HB THR A 43 10.939 5.677 -13.268 1.00 0.00 H new ATOM 0 HG1 THR A 43 11.613 7.778 -14.059 1.00 0.00 H new ATOM 0 HG21 THR A 43 9.716 6.772 -15.109 1.00 0.00 H new ATOM 0 HG22 THR A 43 8.628 5.821 -14.070 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.674 7.593 -13.922 1.00 0.00 H new ATOM 607 N VAL A 44 7.685 5.492 -10.913 1.00 0.00 N ATOM 608 CA VAL A 44 6.676 4.447 -10.793 1.00 0.00 C ATOM 609 C VAL A 44 5.563 4.636 -11.818 1.00 0.00 C ATOM 610 O VAL A 44 5.137 5.759 -12.088 1.00 0.00 O ATOM 611 CB VAL A 44 6.059 4.422 -9.381 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.965 3.369 -9.295 1.00 0.00 C ATOM 613 CG2 VAL A 44 7.135 4.173 -8.335 1.00 0.00 C ATOM 0 H VAL A 44 7.457 6.357 -10.423 1.00 0.00 H new ATOM 0 HA VAL A 44 7.180 3.498 -10.979 1.00 0.00 H new ATOM 0 HB VAL A 44 5.609 5.395 -9.182 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.541 3.366 -8.291 1.00 0.00 H new ATOM 0 HG12 VAL A 44 4.182 3.597 -10.019 1.00 0.00 H new ATOM 0 HG13 VAL A 44 5.386 2.388 -9.514 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.682 4.158 -7.344 1.00 0.00 H new ATOM 0 HG22 VAL A 44 7.616 3.214 -8.529 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.879 4.968 -8.382 1.00 0.00 H new ATOM 623 N VAL A 45 5.096 3.529 -12.387 1.00 0.00 N ATOM 624 CA VAL A 45 4.031 3.572 -13.382 1.00 0.00 C ATOM 625 C VAL A 45 2.749 2.947 -12.843 1.00 0.00 C ATOM 626 O VAL A 45 2.773 1.969 -12.095 1.00 0.00 O ATOM 627 CB VAL A 45 4.441 2.841 -14.675 1.00 0.00 C ATOM 628 CG1 VAL A 45 5.745 3.406 -15.217 1.00 0.00 C ATOM 629 CG2 VAL A 45 4.561 1.345 -14.425 1.00 0.00 C ATOM 0 H VAL A 45 5.438 2.592 -12.176 1.00 0.00 H new ATOM 0 HA VAL A 45 3.852 4.623 -13.608 1.00 0.00 H new ATOM 0 HB VAL A 45 3.665 3.000 -15.424 1.00 0.00 H new ATOM 0 HG11 VAL A 45 6.019 2.878 -16.130 1.00 0.00 H new ATOM 0 HG12 VAL A 45 5.619 4.466 -15.435 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.533 3.279 -14.474 1.00 0.00 H new ATOM 0 HG21 VAL A 45 4.851 0.844 -15.348 1.00 0.00 H new ATOM 0 HG22 VAL A 45 5.317 1.163 -13.661 1.00 0.00 H new ATOM 0 HG23 VAL A 45 3.601 0.955 -14.087 1.00 0.00 H new ATOM 639 N PRO A 46 1.602 3.524 -13.230 1.00 0.00 N ATOM 640 CA PRO A 46 0.288 3.040 -12.797 1.00 0.00 C ATOM 641 C PRO A 46 -0.066 1.692 -13.418 1.00 0.00 C ATOM 642 O PRO A 46 0.064 1.501 -14.627 1.00 0.00 O ATOM 643 CB PRO A 46 -0.671 4.125 -13.294 1.00 0.00 C ATOM 644 CG PRO A 46 0.033 4.754 -14.446 1.00 0.00 C ATOM 645 CD PRO A 46 1.499 4.693 -14.119 1.00 0.00 C ATOM 0 HA PRO A 46 0.248 2.877 -11.720 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -1.627 3.699 -13.599 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -0.882 4.855 -12.513 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -0.183 4.222 -15.373 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -0.293 5.785 -14.587 1.00 0.00 H new ATOM 0 HD2 PRO A 46 2.106 4.570 -15.016 1.00 0.00 H new ATOM 0 HD3 PRO A 46 1.839 5.604 -13.626 1.00 0.00 H new ATOM 653 N LEU A 47 -0.515 0.762 -12.583 1.00 0.00 N ATOM 654 CA LEU A 47 -0.889 -0.569 -13.049 1.00 0.00 C ATOM 655 C LEU A 47 -2.394 -0.662 -13.280 1.00 0.00 C ATOM 656 O LEU A 47 -3.170 0.088 -12.689 1.00 0.00 O ATOM 657 CB LEU A 47 -0.450 -1.628 -12.036 1.00 0.00 C ATOM 658 CG LEU A 47 1.013 -2.065 -12.113 1.00 0.00 C ATOM 659 CD1 LEU A 47 1.377 -2.926 -10.914 1.00 0.00 C ATOM 660 CD2 LEU A 47 1.279 -2.815 -13.411 1.00 0.00 C ATOM 0 H LEU A 47 -0.629 0.905 -11.579 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.383 -0.751 -13.997 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -0.642 -1.245 -11.034 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.079 -2.509 -12.166 1.00 0.00 H new ATOM 0 HG LEU A 47 1.639 -1.173 -12.097 1.00 0.00 H new ATOM 0 HD11 LEU A 47 2.422 -3.227 -10.986 1.00 0.00 H new ATOM 0 HD12 LEU A 47 1.226 -2.356 -9.997 1.00 0.00 H new ATOM 0 HD13 LEU A 47 0.744 -3.813 -10.897 1.00 0.00 H new ATOM 0 HD21 LEU A 47 2.325 -3.118 -13.448 1.00 0.00 H new ATOM 0 HD22 LEU A 47 0.643 -3.699 -13.457 1.00 0.00 H new ATOM 0 HD23 LEU A 47 1.059 -2.165 -14.258 1.00 0.00 H new ATOM 672 N SER A 48 -2.798 -1.589 -14.142 1.00 0.00 N ATOM 673 CA SER A 48 -4.210 -1.780 -14.453 1.00 0.00 C ATOM 674 C SER A 48 -4.831 -0.489 -14.977 1.00 0.00 C ATOM 675 O SER A 48 -5.943 -0.123 -14.599 1.00 0.00 O ATOM 676 CB SER A 48 -4.967 -2.256 -13.211 1.00 0.00 C ATOM 677 OG SER A 48 -6.196 -2.866 -13.566 1.00 0.00 O ATOM 0 H SER A 48 -2.168 -2.220 -14.638 1.00 0.00 H new ATOM 0 HA SER A 48 -4.286 -2.540 -15.230 1.00 0.00 H new ATOM 0 HB2 SER A 48 -4.352 -2.965 -12.656 1.00 0.00 H new ATOM 0 HB3 SER A 48 -5.155 -1.410 -12.549 1.00 0.00 H new ATOM 0 HG SER A 48 -6.731 -2.239 -14.096 1.00 0.00 H new ATOM 683 N GLY A 49 -4.102 0.199 -15.851 1.00 0.00 N ATOM 684 CA GLY A 49 -4.595 1.442 -16.413 1.00 0.00 C ATOM 685 C GLY A 49 -3.605 2.080 -17.368 1.00 0.00 C ATOM 686 O GLY A 49 -2.426 1.727 -17.400 1.00 0.00 O ATOM 0 H GLY A 49 -3.178 -0.083 -16.180 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -5.532 1.254 -16.938 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -4.817 2.139 -15.605 1.00 0.00 H new ATOM 690 N PRO A 50 -4.086 3.043 -18.168 1.00 0.00 N ATOM 691 CA PRO A 50 -3.251 3.751 -19.143 1.00 0.00 C ATOM 692 C PRO A 50 -2.238 4.675 -18.477 1.00 0.00 C ATOM 693 O PRO A 50 -2.604 5.553 -17.694 1.00 0.00 O ATOM 694 CB PRO A 50 -4.264 4.564 -19.953 1.00 0.00 C ATOM 695 CG PRO A 50 -5.420 4.754 -19.033 1.00 0.00 C ATOM 696 CD PRO A 50 -5.480 3.515 -18.183 1.00 0.00 C ATOM 0 HA PRO A 50 -2.656 3.064 -19.745 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -3.845 5.521 -20.265 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -4.562 4.036 -20.859 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -5.287 5.644 -18.417 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -6.346 4.889 -19.592 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -5.841 3.734 -17.178 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -6.152 2.769 -18.607 1.00 0.00 H new ATOM 704 N SER A 51 -0.962 4.473 -18.791 1.00 0.00 N ATOM 705 CA SER A 51 0.104 5.287 -18.219 1.00 0.00 C ATOM 706 C SER A 51 -0.028 6.742 -18.658 1.00 0.00 C ATOM 707 O SER A 51 -0.013 7.046 -19.851 1.00 0.00 O ATOM 708 CB SER A 51 1.471 4.739 -18.635 1.00 0.00 C ATOM 709 OG SER A 51 1.691 3.450 -18.090 1.00 0.00 O ATOM 0 H SER A 51 -0.642 3.753 -19.438 1.00 0.00 H new ATOM 0 HA SER A 51 0.018 5.244 -17.133 1.00 0.00 H new ATOM 0 HB2 SER A 51 1.532 4.693 -19.722 1.00 0.00 H new ATOM 0 HB3 SER A 51 2.256 5.418 -18.300 1.00 0.00 H new ATOM 0 HG SER A 51 2.570 3.121 -18.372 1.00 0.00 H new ATOM 715 N SER A 52 -0.158 7.637 -17.684 1.00 0.00 N ATOM 716 CA SER A 52 -0.297 9.061 -17.968 1.00 0.00 C ATOM 717 C SER A 52 1.043 9.776 -17.827 1.00 0.00 C ATOM 718 O SER A 52 1.535 10.390 -18.773 1.00 0.00 O ATOM 719 CB SER A 52 -1.326 9.692 -17.029 1.00 0.00 C ATOM 720 OG SER A 52 -1.660 11.005 -17.446 1.00 0.00 O ATOM 0 H SER A 52 -0.170 7.402 -16.692 1.00 0.00 H new ATOM 0 HA SER A 52 -0.641 9.169 -18.997 1.00 0.00 H new ATOM 0 HB2 SER A 52 -2.225 9.076 -17.003 1.00 0.00 H new ATOM 0 HB3 SER A 52 -0.928 9.719 -16.014 1.00 0.00 H new ATOM 0 HG SER A 52 -2.321 11.386 -16.830 1.00 0.00 H new ATOM 726 N GLY A 53 1.629 9.693 -16.636 1.00 0.00 N ATOM 727 CA GLY A 53 2.907 10.336 -16.391 1.00 0.00 C ATOM 728 C GLY A 53 3.986 9.864 -17.345 1.00 0.00 C ATOM 729 O GLY A 53 4.879 10.644 -17.672 1.00 0.00 O ATOM 0 H GLY A 53 1.241 9.192 -15.837 1.00 0.00 H new ATOM 0 HA2 GLY A 53 2.791 11.416 -16.484 1.00 0.00 H new ATOM 0 HA3 GLY A 53 3.220 10.137 -15.366 1.00 0.00 H new TER 733 GLY A 53 HETATM 734 ZN ZN A 201 3.774 1.068 0.002 1.00 0.00 ZN HETATM 735 ZN ZN A 401 11.216 2.593 -6.757 1.00 0.00 ZN