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 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 180:sc= 0 USER MOD Single : A 6 SER OG : rot 12:sc= 0.05 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.528 X(o=-0.53,f=-0.053) 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= -4.47! C(o=-4.5!,f=-5.2!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=-0.036) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= -0.0442 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.982 -24.950 0.955 1.00 0.00 N ATOM 2 CA GLY A 1 -9.558 -23.736 0.282 1.00 0.00 C ATOM 3 C GLY A 1 -8.051 -23.641 0.151 1.00 0.00 C ATOM 4 O GLY A 1 -7.452 -22.627 0.510 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.020 -24.967 1.019 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.655 -25.778 0.417 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.575 -24.977 1.912 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.009 -23.698 -0.710 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.927 -22.871 0.833 1.00 0.00 H new ATOM 8 N SER A 2 -7.435 -24.702 -0.362 1.00 0.00 N ATOM 9 CA SER A 2 -5.988 -24.737 -0.534 1.00 0.00 C ATOM 10 C SER A 2 -5.576 -24.022 -1.817 1.00 0.00 C ATOM 11 O SER A 2 -4.757 -24.526 -2.585 1.00 0.00 O ATOM 12 CB SER A 2 -5.491 -26.183 -0.559 1.00 0.00 C ATOM 13 OG SER A 2 -6.094 -26.911 -1.615 1.00 0.00 O ATOM 0 H SER A 2 -7.916 -25.549 -0.666 1.00 0.00 H new ATOM 0 HA SER A 2 -5.534 -24.220 0.311 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.407 -26.196 -0.676 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.715 -26.664 0.393 1.00 0.00 H new ATOM 0 HG SER A 2 -5.759 -27.832 -1.611 1.00 0.00 H new ATOM 19 N SER A 3 -6.151 -22.845 -2.043 1.00 0.00 N ATOM 20 CA SER A 3 -5.847 -22.062 -3.235 1.00 0.00 C ATOM 21 C SER A 3 -5.188 -20.738 -2.862 1.00 0.00 C ATOM 22 O SER A 3 -5.306 -20.270 -1.730 1.00 0.00 O ATOM 23 CB SER A 3 -7.123 -21.802 -4.038 1.00 0.00 C ATOM 24 OG SER A 3 -7.371 -22.851 -4.957 1.00 0.00 O ATOM 0 H SER A 3 -6.830 -22.413 -1.416 1.00 0.00 H new ATOM 0 HA SER A 3 -5.150 -22.634 -3.848 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.970 -21.702 -3.359 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.032 -20.858 -4.575 1.00 0.00 H new ATOM 0 HG SER A 3 -8.193 -22.661 -5.456 1.00 0.00 H new ATOM 30 N GLY A 4 -4.493 -20.138 -3.823 1.00 0.00 N ATOM 31 CA GLY A 4 -3.824 -18.874 -3.578 1.00 0.00 C ATOM 32 C GLY A 4 -4.074 -17.862 -4.678 1.00 0.00 C ATOM 33 O GLY A 4 -3.167 -17.526 -5.440 1.00 0.00 O ATOM 0 H GLY A 4 -4.381 -20.505 -4.768 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.165 -18.464 -2.627 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.752 -19.046 -3.484 1.00 0.00 H new ATOM 37 N SER A 5 -5.308 -17.376 -4.764 1.00 0.00 N ATOM 38 CA SER A 5 -5.677 -16.401 -5.784 1.00 0.00 C ATOM 39 C SER A 5 -6.582 -15.320 -5.200 1.00 0.00 C ATOM 40 O SER A 5 -7.554 -15.617 -4.506 1.00 0.00 O ATOM 41 CB SER A 5 -6.380 -17.094 -6.952 1.00 0.00 C ATOM 42 OG SER A 5 -6.848 -16.149 -7.899 1.00 0.00 O ATOM 0 H SER A 5 -6.070 -17.641 -4.140 1.00 0.00 H new ATOM 0 HA SER A 5 -4.764 -15.929 -6.147 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.692 -17.787 -7.435 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.217 -17.684 -6.578 1.00 0.00 H new ATOM 0 HG SER A 5 -7.292 -16.617 -8.637 1.00 0.00 H new ATOM 48 N SER A 6 -6.254 -14.064 -5.487 1.00 0.00 N ATOM 49 CA SER A 6 -7.034 -12.938 -4.988 1.00 0.00 C ATOM 50 C SER A 6 -7.121 -11.831 -6.035 1.00 0.00 C ATOM 51 O SER A 6 -6.474 -11.897 -7.079 1.00 0.00 O ATOM 52 CB SER A 6 -6.414 -12.391 -3.701 1.00 0.00 C ATOM 53 OG SER A 6 -6.726 -13.217 -2.593 1.00 0.00 O ATOM 0 H SER A 6 -5.454 -13.801 -6.062 1.00 0.00 H new ATOM 0 HA SER A 6 -8.042 -13.293 -4.775 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.332 -12.324 -3.815 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.779 -11.380 -3.519 1.00 0.00 H new ATOM 0 HG SER A 6 -7.110 -14.061 -2.912 1.00 0.00 H new ATOM 59 N GLY A 7 -7.927 -10.814 -5.746 1.00 0.00 N ATOM 60 CA GLY A 7 -8.086 -9.707 -6.671 1.00 0.00 C ATOM 61 C GLY A 7 -6.970 -8.688 -6.552 1.00 0.00 C ATOM 62 O GLY A 7 -6.171 -8.522 -7.473 1.00 0.00 O ATOM 0 H GLY A 7 -8.473 -10.737 -4.888 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.116 -10.091 -7.691 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.042 -9.217 -6.486 1.00 0.00 H new ATOM 66 N GLU A 8 -6.916 -8.002 -5.414 1.00 0.00 N ATOM 67 CA GLU A 8 -5.891 -6.992 -5.179 1.00 0.00 C ATOM 68 C GLU A 8 -5.081 -7.319 -3.928 1.00 0.00 C ATOM 69 O GLU A 8 -5.450 -8.198 -3.149 1.00 0.00 O ATOM 70 CB GLU A 8 -6.530 -5.609 -5.039 1.00 0.00 C ATOM 71 CG GLU A 8 -7.421 -5.471 -3.816 1.00 0.00 C ATOM 72 CD GLU A 8 -8.695 -6.285 -3.927 1.00 0.00 C ATOM 73 OE1 GLU A 8 -9.166 -6.495 -5.064 1.00 0.00 O ATOM 74 OE2 GLU A 8 -9.221 -6.711 -2.878 1.00 0.00 O ATOM 0 H GLU A 8 -7.570 -8.127 -4.641 1.00 0.00 H new ATOM 0 HA GLU A 8 -5.217 -6.989 -6.036 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.742 -4.857 -4.991 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.118 -5.398 -5.932 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -6.868 -5.787 -2.931 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -7.677 -4.421 -3.674 1.00 0.00 H new ATOM 81 N SER A 9 -3.974 -6.606 -3.744 1.00 0.00 N ATOM 82 CA SER A 9 -3.108 -6.823 -2.591 1.00 0.00 C ATOM 83 C SER A 9 -2.729 -5.497 -1.940 1.00 0.00 C ATOM 84 O SER A 9 -2.997 -4.425 -2.484 1.00 0.00 O ATOM 85 CB SER A 9 -1.845 -7.578 -3.010 1.00 0.00 C ATOM 86 OG SER A 9 -2.154 -8.897 -3.428 1.00 0.00 O ATOM 0 H SER A 9 -3.656 -5.873 -4.378 1.00 0.00 H new ATOM 0 HA SER A 9 -3.656 -7.422 -1.863 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.350 -7.043 -3.820 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.144 -7.612 -2.176 1.00 0.00 H new ATOM 0 HG SER A 9 -1.330 -9.358 -3.692 1.00 0.00 H new ATOM 92 N LEU A 10 -2.104 -5.577 -0.770 1.00 0.00 N ATOM 93 CA LEU A 10 -1.687 -4.384 -0.042 1.00 0.00 C ATOM 94 C LEU A 10 -0.187 -4.412 0.236 1.00 0.00 C ATOM 95 O LEU A 10 0.392 -5.474 0.468 1.00 0.00 O ATOM 96 CB LEU A 10 -2.459 -4.269 1.273 1.00 0.00 C ATOM 97 CG LEU A 10 -3.965 -4.033 1.149 1.00 0.00 C ATOM 98 CD1 LEU A 10 -4.635 -4.136 2.510 1.00 0.00 C ATOM 99 CD2 LEU A 10 -4.241 -2.676 0.517 1.00 0.00 C ATOM 0 H LEU A 10 -1.875 -6.456 -0.305 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.907 -3.515 -0.662 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.301 -5.183 1.845 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.030 -3.452 1.853 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.383 -4.805 0.502 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.706 -3.965 2.402 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.466 -5.130 2.924 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.214 -3.387 3.180 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.317 -2.524 0.436 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.810 -1.891 1.138 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.794 -2.640 -0.476 1.00 0.00 H new ATOM 111 N CYS A 11 0.436 -3.239 0.214 1.00 0.00 N ATOM 112 CA CYS A 11 1.867 -3.127 0.465 1.00 0.00 C ATOM 113 C CYS A 11 2.247 -3.828 1.767 1.00 0.00 C ATOM 114 O CYS A 11 1.597 -3.667 2.800 1.00 0.00 O ATOM 115 CB CYS A 11 2.283 -1.656 0.525 1.00 0.00 C ATOM 116 SG CYS A 11 4.060 -1.374 0.239 1.00 0.00 S ATOM 0 H CYS A 11 -0.029 -2.351 0.025 1.00 0.00 H new ATOM 0 HA CYS A 11 2.393 -3.613 -0.357 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.713 -1.098 -0.218 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.015 -1.253 1.502 1.00 0.00 H new ATOM 121 N PRO A 12 3.325 -4.624 1.718 1.00 0.00 N ATOM 122 CA PRO A 12 3.817 -5.364 2.884 1.00 0.00 C ATOM 123 C PRO A 12 4.422 -4.446 3.940 1.00 0.00 C ATOM 124 O PRO A 12 4.886 -4.907 4.983 1.00 0.00 O ATOM 125 CB PRO A 12 4.891 -6.282 2.295 1.00 0.00 C ATOM 126 CG PRO A 12 5.352 -5.583 1.062 1.00 0.00 C ATOM 127 CD PRO A 12 4.148 -4.863 0.520 1.00 0.00 C ATOM 0 HA PRO A 12 3.016 -5.897 3.396 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.712 -6.431 2.996 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.486 -7.267 2.064 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.156 -4.883 1.288 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.743 -6.293 0.333 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.425 -3.930 0.030 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.618 -5.465 -0.218 1.00 0.00 H new ATOM 135 N GLN A 13 4.412 -3.146 3.664 1.00 0.00 N ATOM 136 CA GLN A 13 4.960 -2.164 4.592 1.00 0.00 C ATOM 137 C GLN A 13 3.958 -1.045 4.856 1.00 0.00 C ATOM 138 O GLN A 13 3.842 -0.554 5.979 1.00 0.00 O ATOM 139 CB GLN A 13 6.261 -1.579 4.038 1.00 0.00 C ATOM 140 CG GLN A 13 7.377 -2.601 3.899 1.00 0.00 C ATOM 141 CD GLN A 13 8.641 -2.009 3.309 1.00 0.00 C ATOM 142 OE1 GLN A 13 9.681 -1.952 3.967 1.00 0.00 O ATOM 143 NE2 GLN A 13 8.560 -1.562 2.061 1.00 0.00 N ATOM 0 H GLN A 13 4.031 -2.748 2.806 1.00 0.00 H new ATOM 0 HA GLN A 13 5.169 -2.669 5.535 1.00 0.00 H new ATOM 0 HB2 GLN A 13 6.063 -1.134 3.063 1.00 0.00 H new ATOM 0 HB3 GLN A 13 6.596 -0.775 4.693 1.00 0.00 H new ATOM 0 HG2 GLN A 13 7.601 -3.024 4.878 1.00 0.00 H new ATOM 0 HG3 GLN A 13 7.036 -3.422 3.268 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.679 -1.628 1.552 1.00 0.00 H new ATOM 0 HE22 GLN A 13 9.379 -1.152 1.612 1.00 0.00 H new ATOM 152 N HIS A 14 3.235 -0.646 3.814 1.00 0.00 N ATOM 153 CA HIS A 14 2.242 0.415 3.934 1.00 0.00 C ATOM 154 C HIS A 14 0.832 -0.165 3.998 1.00 0.00 C ATOM 155 O HIS A 14 -0.119 0.526 4.365 1.00 0.00 O ATOM 156 CB HIS A 14 2.354 1.383 2.755 1.00 0.00 C ATOM 157 CG HIS A 14 3.698 2.034 2.641 1.00 0.00 C ATOM 158 ND1 HIS A 14 4.615 1.702 1.666 1.00 0.00 N ATOM 159 CD2 HIS A 14 4.277 3.005 3.386 1.00 0.00 C ATOM 160 CE1 HIS A 14 5.701 2.439 1.817 1.00 0.00 C ATOM 161 NE2 HIS A 14 5.521 3.238 2.853 1.00 0.00 N ATOM 0 H HIS A 14 3.318 -1.042 2.878 1.00 0.00 H new ATOM 0 HA HIS A 14 2.436 0.957 4.860 1.00 0.00 H new ATOM 0 HB2 HIS A 14 2.141 0.844 1.832 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.592 2.156 2.856 1.00 0.00 H new ATOM 0 HD2 HIS A 14 3.842 3.503 4.240 1.00 0.00 H new ATOM 0 HE1 HIS A 14 6.585 2.395 1.199 1.00 0.00 H new ATOM 0 HE2 HIS A 14 6.197 3.918 3.201 1.00 0.00 H new ATOM 169 N HIS A 15 0.705 -1.439 3.639 1.00 0.00 N ATOM 170 CA HIS A 15 -0.589 -2.112 3.656 1.00 0.00 C ATOM 171 C HIS A 15 -1.649 -1.270 2.952 1.00 0.00 C ATOM 172 O HIS A 15 -2.774 -1.142 3.434 1.00 0.00 O ATOM 173 CB HIS A 15 -1.021 -2.397 5.095 1.00 0.00 C ATOM 174 CG HIS A 15 -0.094 -3.319 5.826 1.00 0.00 C ATOM 175 ND1 HIS A 15 -0.528 -4.428 6.521 1.00 0.00 N ATOM 176 CD2 HIS A 15 1.252 -3.292 5.968 1.00 0.00 C ATOM 177 CE1 HIS A 15 0.510 -5.042 7.060 1.00 0.00 C ATOM 178 NE2 HIS A 15 1.602 -4.373 6.738 1.00 0.00 N ATOM 0 H HIS A 15 1.482 -2.025 3.333 1.00 0.00 H new ATOM 0 HA HIS A 15 -0.486 -3.056 3.122 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -1.087 -1.455 5.639 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.021 -2.831 5.087 1.00 0.00 H new ATOM 0 HD2 HIS A 15 1.925 -2.557 5.553 1.00 0.00 H new ATOM 0 HE1 HIS A 15 0.472 -5.938 7.661 1.00 0.00 H new ATOM 0 HE2 HIS A 15 2.552 -4.620 7.016 1.00 0.00 H new ATOM 186 N GLU A 16 -1.281 -0.697 1.810 1.00 0.00 N ATOM 187 CA GLU A 16 -2.201 0.134 1.042 1.00 0.00 C ATOM 188 C GLU A 16 -2.509 -0.503 -0.310 1.00 0.00 C ATOM 189 O GLU A 16 -1.740 -1.323 -0.812 1.00 0.00 O ATOM 190 CB GLU A 16 -1.611 1.531 0.838 1.00 0.00 C ATOM 191 CG GLU A 16 -1.412 2.302 2.132 1.00 0.00 C ATOM 192 CD GLU A 16 -2.605 2.200 3.062 1.00 0.00 C ATOM 193 OE1 GLU A 16 -3.720 2.570 2.640 1.00 0.00 O ATOM 194 OE2 GLU A 16 -2.423 1.749 4.212 1.00 0.00 O ATOM 0 H GLU A 16 -0.353 -0.793 1.397 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.131 0.219 1.604 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.652 1.440 0.328 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.268 2.102 0.182 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -0.525 1.925 2.642 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -1.225 3.351 1.901 1.00 0.00 H new ATOM 201 N ALA A 17 -3.639 -0.119 -0.895 1.00 0.00 N ATOM 202 CA ALA A 17 -4.048 -0.650 -2.189 1.00 0.00 C ATOM 203 C ALA A 17 -2.907 -0.579 -3.197 1.00 0.00 C ATOM 204 O ALA A 17 -2.400 0.501 -3.503 1.00 0.00 O ATOM 205 CB ALA A 17 -5.262 0.106 -2.709 1.00 0.00 C ATOM 0 H ALA A 17 -4.287 0.558 -0.493 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.315 -1.698 -2.056 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.557 -0.301 -3.676 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.086 -0.000 -2.004 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.013 1.161 -2.820 1.00 0.00 H new ATOM 211 N LEU A 18 -2.505 -1.737 -3.710 1.00 0.00 N ATOM 212 CA LEU A 18 -1.421 -1.807 -4.685 1.00 0.00 C ATOM 213 C LEU A 18 -1.941 -1.551 -6.096 1.00 0.00 C ATOM 214 O LEU A 18 -2.592 -2.408 -6.693 1.00 0.00 O ATOM 215 CB LEU A 18 -0.739 -3.175 -4.620 1.00 0.00 C ATOM 216 CG LEU A 18 -0.093 -3.540 -3.283 1.00 0.00 C ATOM 217 CD1 LEU A 18 0.581 -4.900 -3.370 1.00 0.00 C ATOM 218 CD2 LEU A 18 0.907 -2.472 -2.865 1.00 0.00 C ATOM 0 H LEU A 18 -2.913 -2.640 -3.467 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.693 -1.033 -4.440 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.477 -3.939 -4.864 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.028 -3.214 -5.394 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.875 -3.593 -2.525 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.035 -5.143 -2.409 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.160 -5.658 -3.623 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.352 -4.875 -4.140 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.357 -2.748 -1.911 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.686 -2.386 -3.623 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.395 -1.515 -2.761 1.00 0.00 H new ATOM 230 N SER A 19 -1.646 -0.368 -6.624 1.00 0.00 N ATOM 231 CA SER A 19 -2.085 0.002 -7.965 1.00 0.00 C ATOM 232 C SER A 19 -0.908 0.483 -8.808 1.00 0.00 C ATOM 233 O SER A 19 -0.905 0.339 -10.031 1.00 0.00 O ATOM 234 CB SER A 19 -3.155 1.093 -7.892 1.00 0.00 C ATOM 235 OG SER A 19 -4.381 0.574 -7.407 1.00 0.00 O ATOM 0 H SER A 19 -1.105 0.351 -6.144 1.00 0.00 H new ATOM 0 HA SER A 19 -2.511 -0.883 -8.438 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.814 1.898 -7.241 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.306 1.526 -8.881 1.00 0.00 H new ATOM 0 HG SER A 19 -5.047 1.291 -7.368 1.00 0.00 H new ATOM 241 N LEU A 20 0.091 1.055 -8.145 1.00 0.00 N ATOM 242 CA LEU A 20 1.276 1.558 -8.832 1.00 0.00 C ATOM 243 C LEU A 20 2.343 0.474 -8.943 1.00 0.00 C ATOM 244 O LEU A 20 2.234 -0.584 -8.323 1.00 0.00 O ATOM 245 CB LEU A 20 1.840 2.773 -8.093 1.00 0.00 C ATOM 246 CG LEU A 20 0.925 3.995 -8.013 1.00 0.00 C ATOM 247 CD1 LEU A 20 1.437 4.978 -6.972 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.812 4.667 -9.373 1.00 0.00 C ATOM 0 H LEU A 20 0.104 1.182 -7.133 1.00 0.00 H new ATOM 0 HA LEU A 20 0.983 1.857 -9.839 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.096 2.469 -7.078 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.768 3.071 -8.580 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.068 3.662 -7.711 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.773 5.841 -6.929 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.465 4.493 -5.996 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.441 5.305 -7.243 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.157 5.535 -9.297 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.800 4.986 -9.704 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.398 3.962 -10.094 1.00 0.00 H new ATOM 260 N PHE A 21 3.375 0.746 -9.734 1.00 0.00 N ATOM 261 CA PHE A 21 4.464 -0.205 -9.925 1.00 0.00 C ATOM 262 C PHE A 21 5.796 0.519 -10.093 1.00 0.00 C ATOM 263 O PHE A 21 5.879 1.540 -10.777 1.00 0.00 O ATOM 264 CB PHE A 21 4.191 -1.086 -11.146 1.00 0.00 C ATOM 265 CG PHE A 21 5.410 -1.804 -11.651 1.00 0.00 C ATOM 266 CD1 PHE A 21 5.804 -3.007 -11.090 1.00 0.00 C ATOM 267 CD2 PHE A 21 6.162 -1.274 -12.688 1.00 0.00 C ATOM 268 CE1 PHE A 21 6.925 -3.670 -11.553 1.00 0.00 C ATOM 269 CE2 PHE A 21 7.283 -1.933 -13.155 1.00 0.00 C ATOM 270 CZ PHE A 21 7.666 -3.132 -12.586 1.00 0.00 C ATOM 0 H PHE A 21 3.480 1.617 -10.253 1.00 0.00 H new ATOM 0 HA PHE A 21 4.523 -0.835 -9.037 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.426 -1.820 -10.891 1.00 0.00 H new ATOM 0 HB3 PHE A 21 3.785 -0.468 -11.947 1.00 0.00 H new ATOM 0 HD1 PHE A 21 5.229 -3.432 -10.281 1.00 0.00 H new ATOM 0 HD2 PHE A 21 5.868 -0.336 -13.136 1.00 0.00 H new ATOM 0 HE1 PHE A 21 7.221 -4.608 -11.107 1.00 0.00 H new ATOM 0 HE2 PHE A 21 7.860 -1.511 -13.965 1.00 0.00 H new ATOM 0 HZ PHE A 21 8.543 -3.647 -12.948 1.00 0.00 H new ATOM 280 N CYS A 22 6.837 -0.016 -9.465 1.00 0.00 N ATOM 281 CA CYS A 22 8.167 0.578 -9.543 1.00 0.00 C ATOM 282 C CYS A 22 9.004 -0.103 -10.621 1.00 0.00 C ATOM 283 O CYS A 22 9.358 -1.276 -10.499 1.00 0.00 O ATOM 284 CB CYS A 22 8.875 0.474 -8.190 1.00 0.00 C ATOM 285 SG CYS A 22 10.494 1.307 -8.133 1.00 0.00 S ATOM 0 H CYS A 22 6.786 -0.861 -8.896 1.00 0.00 H new ATOM 0 HA CYS A 22 8.053 1.630 -9.806 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.231 0.901 -7.421 1.00 0.00 H new ATOM 0 HB3 CYS A 22 9.011 -0.579 -7.943 1.00 0.00 H new ATOM 290 N TYR A 23 9.318 0.641 -11.676 1.00 0.00 N ATOM 291 CA TYR A 23 10.112 0.109 -12.778 1.00 0.00 C ATOM 292 C TYR A 23 11.586 0.024 -12.395 1.00 0.00 C ATOM 293 O TYR A 23 12.287 -0.909 -12.787 1.00 0.00 O ATOM 294 CB TYR A 23 9.946 0.983 -14.022 1.00 0.00 C ATOM 295 CG TYR A 23 10.069 0.218 -15.320 1.00 0.00 C ATOM 296 CD1 TYR A 23 11.313 -0.151 -15.817 1.00 0.00 C ATOM 297 CD2 TYR A 23 8.941 -0.136 -16.049 1.00 0.00 C ATOM 298 CE1 TYR A 23 11.429 -0.849 -17.003 1.00 0.00 C ATOM 299 CE2 TYR A 23 9.048 -0.836 -17.236 1.00 0.00 C ATOM 300 CZ TYR A 23 10.294 -1.190 -17.709 1.00 0.00 C ATOM 301 OH TYR A 23 10.406 -1.886 -18.890 1.00 0.00 O ATOM 0 H TYR A 23 9.035 1.614 -11.792 1.00 0.00 H new ATOM 0 HA TYR A 23 9.754 -0.897 -12.999 1.00 0.00 H new ATOM 0 HB2 TYR A 23 8.971 1.469 -13.987 1.00 0.00 H new ATOM 0 HB3 TYR A 23 10.696 1.773 -14.003 1.00 0.00 H new ATOM 0 HD1 TYR A 23 12.204 0.112 -15.267 1.00 0.00 H new ATOM 0 HD2 TYR A 23 7.964 0.140 -15.682 1.00 0.00 H new ATOM 0 HE1 TYR A 23 12.404 -1.127 -17.376 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.161 -1.104 -17.790 1.00 0.00 H new ATOM 0 HH TYR A 23 9.513 -2.048 -19.260 1.00 0.00 H new ATOM 311 N GLU A 24 12.049 1.004 -11.625 1.00 0.00 N ATOM 312 CA GLU A 24 13.440 1.040 -11.188 1.00 0.00 C ATOM 313 C GLU A 24 13.773 -0.179 -10.332 1.00 0.00 C ATOM 314 O GLU A 24 14.891 -0.691 -10.371 1.00 0.00 O ATOM 315 CB GLU A 24 13.717 2.322 -10.401 1.00 0.00 C ATOM 316 CG GLU A 24 14.186 3.479 -11.267 1.00 0.00 C ATOM 317 CD GLU A 24 15.081 4.444 -10.516 1.00 0.00 C ATOM 318 OE1 GLU A 24 16.028 3.979 -9.847 1.00 0.00 O ATOM 319 OE2 GLU A 24 14.836 5.666 -10.597 1.00 0.00 O ATOM 0 H GLU A 24 11.482 1.783 -11.291 1.00 0.00 H new ATOM 0 HA GLU A 24 14.074 1.023 -12.075 1.00 0.00 H new ATOM 0 HB2 GLU A 24 12.810 2.618 -9.874 1.00 0.00 H new ATOM 0 HB3 GLU A 24 14.473 2.117 -9.643 1.00 0.00 H new ATOM 0 HG2 GLU A 24 14.724 3.087 -12.130 1.00 0.00 H new ATOM 0 HG3 GLU A 24 13.318 4.017 -11.649 1.00 0.00 H new ATOM 326 N ASP A 25 12.794 -0.636 -9.559 1.00 0.00 N ATOM 327 CA ASP A 25 12.982 -1.794 -8.692 1.00 0.00 C ATOM 328 C ASP A 25 12.160 -2.981 -9.185 1.00 0.00 C ATOM 329 O ASP A 25 11.971 -3.959 -8.463 1.00 0.00 O ATOM 330 CB ASP A 25 12.592 -1.451 -7.254 1.00 0.00 C ATOM 331 CG ASP A 25 13.407 -0.302 -6.692 1.00 0.00 C ATOM 332 OD1 ASP A 25 14.610 -0.215 -7.016 1.00 0.00 O ATOM 333 OD2 ASP A 25 12.843 0.508 -5.928 1.00 0.00 O ATOM 0 H ASP A 25 11.863 -0.223 -9.515 1.00 0.00 H new ATOM 0 HA ASP A 25 14.037 -2.068 -8.718 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.534 -1.193 -7.219 1.00 0.00 H new ATOM 0 HB3 ASP A 25 12.727 -2.330 -6.624 1.00 0.00 H new ATOM 338 N GLN A 26 11.673 -2.885 -10.419 1.00 0.00 N ATOM 339 CA GLN A 26 10.869 -3.950 -11.007 1.00 0.00 C ATOM 340 C GLN A 26 10.010 -4.633 -9.947 1.00 0.00 C ATOM 341 O GLN A 26 10.026 -5.856 -9.816 1.00 0.00 O ATOM 342 CB GLN A 26 11.771 -4.980 -11.690 1.00 0.00 C ATOM 343 CG GLN A 26 12.041 -4.675 -13.155 1.00 0.00 C ATOM 344 CD GLN A 26 12.796 -3.375 -13.350 1.00 0.00 C ATOM 345 OE1 GLN A 26 13.618 -2.990 -12.518 1.00 0.00 O ATOM 346 NE2 GLN A 26 12.520 -2.689 -14.454 1.00 0.00 N ATOM 0 H GLN A 26 11.821 -2.082 -11.030 1.00 0.00 H new ATOM 0 HA GLN A 26 10.209 -3.504 -11.751 1.00 0.00 H new ATOM 0 HB2 GLN A 26 12.720 -5.030 -11.157 1.00 0.00 H new ATOM 0 HB3 GLN A 26 11.309 -5.964 -11.611 1.00 0.00 H new ATOM 0 HG2 GLN A 26 12.613 -5.493 -13.593 1.00 0.00 H new ATOM 0 HG3 GLN A 26 11.094 -4.625 -13.692 1.00 0.00 H new ATOM 0 HE21 GLN A 26 11.831 -3.045 -15.117 1.00 0.00 H new ATOM 0 HE22 GLN A 26 12.997 -1.806 -14.639 1.00 0.00 H new ATOM 355 N GLU A 27 9.262 -3.833 -9.193 1.00 0.00 N ATOM 356 CA GLU A 27 8.398 -4.361 -8.144 1.00 0.00 C ATOM 357 C GLU A 27 7.196 -3.449 -7.919 1.00 0.00 C ATOM 358 O GLU A 27 7.314 -2.225 -7.973 1.00 0.00 O ATOM 359 CB GLU A 27 9.182 -4.522 -6.840 1.00 0.00 C ATOM 360 CG GLU A 27 9.381 -3.219 -6.085 1.00 0.00 C ATOM 361 CD GLU A 27 10.019 -3.424 -4.725 1.00 0.00 C ATOM 362 OE1 GLU A 27 11.265 -3.466 -4.655 1.00 0.00 O ATOM 363 OE2 GLU A 27 9.272 -3.543 -3.731 1.00 0.00 O ATOM 0 H GLU A 27 9.237 -2.818 -9.289 1.00 0.00 H new ATOM 0 HA GLU A 27 8.036 -5.338 -8.464 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.659 -5.229 -6.196 1.00 0.00 H new ATOM 0 HB3 GLU A 27 10.157 -4.955 -7.063 1.00 0.00 H new ATOM 0 HG2 GLU A 27 10.006 -2.552 -6.678 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.417 -2.726 -5.959 1.00 0.00 H new ATOM 370 N ALA A 28 6.040 -4.054 -7.667 1.00 0.00 N ATOM 371 CA ALA A 28 4.817 -3.297 -7.432 1.00 0.00 C ATOM 372 C ALA A 28 4.966 -2.372 -6.229 1.00 0.00 C ATOM 373 O ALA A 28 5.816 -2.591 -5.366 1.00 0.00 O ATOM 374 CB ALA A 28 3.642 -4.243 -7.229 1.00 0.00 C ATOM 0 H ALA A 28 5.925 -5.066 -7.620 1.00 0.00 H new ATOM 0 HA ALA A 28 4.627 -2.680 -8.310 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.735 -3.664 -7.054 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.513 -4.860 -8.119 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.835 -4.883 -6.368 1.00 0.00 H new ATOM 380 N VAL A 29 4.136 -1.335 -6.180 1.00 0.00 N ATOM 381 CA VAL A 29 4.175 -0.375 -5.083 1.00 0.00 C ATOM 382 C VAL A 29 2.774 0.104 -4.720 1.00 0.00 C ATOM 383 O VAL A 29 1.783 -0.359 -5.285 1.00 0.00 O ATOM 384 CB VAL A 29 5.048 0.844 -5.435 1.00 0.00 C ATOM 385 CG1 VAL A 29 6.520 0.462 -5.447 1.00 0.00 C ATOM 386 CG2 VAL A 29 4.629 1.429 -6.775 1.00 0.00 C ATOM 0 H VAL A 29 3.428 -1.138 -6.887 1.00 0.00 H new ATOM 0 HA VAL A 29 4.611 -0.890 -4.227 1.00 0.00 H new ATOM 0 HB VAL A 29 4.902 1.607 -4.670 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.121 1.336 -5.698 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.808 0.094 -4.462 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.687 -0.318 -6.190 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.256 2.290 -7.008 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.744 0.675 -7.553 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.586 1.743 -6.725 1.00 0.00 H new ATOM 396 N CYS A 30 2.699 1.034 -3.775 1.00 0.00 N ATOM 397 CA CYS A 30 1.419 1.577 -3.336 1.00 0.00 C ATOM 398 C CYS A 30 1.426 3.102 -3.395 1.00 0.00 C ATOM 399 O CYS A 30 2.475 3.722 -3.579 1.00 0.00 O ATOM 400 CB CYS A 30 1.106 1.113 -1.912 1.00 0.00 C ATOM 401 SG CYS A 30 2.192 1.834 -0.639 1.00 0.00 S ATOM 0 H CYS A 30 3.510 1.428 -3.298 1.00 0.00 H new ATOM 0 HA CYS A 30 0.646 1.208 -4.010 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.072 1.366 -1.678 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.186 0.027 -1.870 1.00 0.00 H new ATOM 406 N LEU A 31 0.250 3.700 -3.240 1.00 0.00 N ATOM 407 CA LEU A 31 0.120 5.152 -3.275 1.00 0.00 C ATOM 408 C LEU A 31 1.204 5.817 -2.434 1.00 0.00 C ATOM 409 O LEU A 31 1.899 6.721 -2.900 1.00 0.00 O ATOM 410 CB LEU A 31 -1.262 5.573 -2.771 1.00 0.00 C ATOM 411 CG LEU A 31 -1.739 6.961 -3.199 1.00 0.00 C ATOM 412 CD1 LEU A 31 -0.781 8.032 -2.701 1.00 0.00 C ATOM 413 CD2 LEU A 31 -1.882 7.033 -4.712 1.00 0.00 C ATOM 0 H LEU A 31 -0.627 3.202 -3.089 1.00 0.00 H new ATOM 0 HA LEU A 31 0.238 5.477 -4.309 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.991 4.839 -3.114 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.257 5.532 -1.682 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.717 7.141 -2.753 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.137 9.013 -3.015 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.729 7.996 -1.613 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.211 7.855 -3.117 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.222 8.028 -4.998 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.918 6.831 -5.179 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.608 6.291 -5.045 1.00 0.00 H new ATOM 425 N ILE A 32 1.345 5.363 -1.193 1.00 0.00 N ATOM 426 CA ILE A 32 2.347 5.912 -0.288 1.00 0.00 C ATOM 427 C ILE A 32 3.739 5.851 -0.908 1.00 0.00 C ATOM 428 O ILE A 32 4.381 6.880 -1.123 1.00 0.00 O ATOM 429 CB ILE A 32 2.363 5.162 1.057 1.00 0.00 C ATOM 430 CG1 ILE A 32 0.962 5.142 1.671 1.00 0.00 C ATOM 431 CG2 ILE A 32 3.357 5.806 2.011 1.00 0.00 C ATOM 432 CD1 ILE A 32 0.397 6.521 1.932 1.00 0.00 C ATOM 0 H ILE A 32 0.778 4.616 -0.791 1.00 0.00 H new ATOM 0 HA ILE A 32 2.076 6.953 -0.111 1.00 0.00 H new ATOM 0 HB ILE A 32 2.676 4.133 0.879 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.289 4.603 1.004 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.993 4.587 2.609 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.357 5.265 2.957 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.355 5.772 1.574 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.073 6.844 2.187 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.598 6.430 2.367 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.048 7.056 2.623 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.333 7.072 0.994 1.00 0.00 H new ATOM 444 N CYS A 33 4.201 4.639 -1.194 1.00 0.00 N ATOM 445 CA CYS A 33 5.516 4.442 -1.790 1.00 0.00 C ATOM 446 C CYS A 33 5.836 5.556 -2.783 1.00 0.00 C ATOM 447 O CYS A 33 6.827 6.269 -2.634 1.00 0.00 O ATOM 448 CB CYS A 33 5.584 3.084 -2.492 1.00 0.00 C ATOM 449 SG CYS A 33 5.957 1.690 -1.379 1.00 0.00 S ATOM 0 H CYS A 33 3.683 3.777 -1.022 1.00 0.00 H new ATOM 0 HA CYS A 33 6.256 4.468 -0.990 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.632 2.895 -2.987 1.00 0.00 H new ATOM 0 HB3 CYS A 33 6.345 3.127 -3.271 1.00 0.00 H new ATOM 454 N ALA A 34 4.988 5.698 -3.797 1.00 0.00 N ATOM 455 CA ALA A 34 5.178 6.725 -4.813 1.00 0.00 C ATOM 456 C ALA A 34 5.348 8.101 -4.178 1.00 0.00 C ATOM 457 O ALA A 34 6.342 8.787 -4.416 1.00 0.00 O ATOM 458 CB ALA A 34 4.006 6.731 -5.784 1.00 0.00 C ATOM 0 H ALA A 34 4.163 5.114 -3.936 1.00 0.00 H new ATOM 0 HA ALA A 34 6.090 6.492 -5.363 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.162 7.503 -6.537 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.932 5.759 -6.271 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.084 6.935 -5.240 1.00 0.00 H new ATOM 464 N ILE A 35 4.371 8.499 -3.370 1.00 0.00 N ATOM 465 CA ILE A 35 4.413 9.793 -2.700 1.00 0.00 C ATOM 466 C ILE A 35 5.272 9.733 -1.441 1.00 0.00 C ATOM 467 O ILE A 35 5.169 10.592 -0.566 1.00 0.00 O ATOM 468 CB ILE A 35 3.001 10.278 -2.322 1.00 0.00 C ATOM 469 CG1 ILE A 35 2.309 9.250 -1.424 1.00 0.00 C ATOM 470 CG2 ILE A 35 2.177 10.536 -3.574 1.00 0.00 C ATOM 471 CD1 ILE A 35 2.446 9.547 0.052 1.00 0.00 C ATOM 0 H ILE A 35 3.541 7.944 -3.163 1.00 0.00 H new ATOM 0 HA ILE A 35 4.854 10.498 -3.404 1.00 0.00 H new ATOM 0 HB ILE A 35 3.089 11.214 -1.770 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.251 9.209 -1.681 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.725 8.263 -1.628 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.182 10.878 -3.290 1.00 0.00 H new ATOM 0 HG22 ILE A 35 2.665 11.300 -4.179 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.093 9.615 -4.151 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.931 8.777 0.627 1.00 0.00 H new ATOM 0 HD12 ILE A 35 3.501 9.559 0.324 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.004 10.519 0.270 1.00 0.00 H new ATOM 483 N SER A 36 6.120 8.713 -1.359 1.00 0.00 N ATOM 484 CA SER A 36 6.996 8.539 -0.206 1.00 0.00 C ATOM 485 C SER A 36 8.457 8.459 -0.641 1.00 0.00 C ATOM 486 O SER A 36 8.756 8.216 -1.811 1.00 0.00 O ATOM 487 CB SER A 36 6.612 7.276 0.567 1.00 0.00 C ATOM 488 OG SER A 36 7.247 7.241 1.834 1.00 0.00 O ATOM 0 H SER A 36 6.219 7.995 -2.077 1.00 0.00 H new ATOM 0 HA SER A 36 6.876 9.405 0.445 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.530 7.240 0.698 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.893 6.394 -0.009 1.00 0.00 H new ATOM 0 HG SER A 36 6.984 6.425 2.309 1.00 0.00 H new ATOM 494 N HIS A 37 9.363 8.664 0.310 1.00 0.00 N ATOM 495 CA HIS A 37 10.793 8.614 0.027 1.00 0.00 C ATOM 496 C HIS A 37 11.180 7.268 -0.578 1.00 0.00 C ATOM 497 O HIS A 37 11.870 7.208 -1.596 1.00 0.00 O ATOM 498 CB HIS A 37 11.596 8.864 1.303 1.00 0.00 C ATOM 499 CG HIS A 37 11.623 10.302 1.722 1.00 0.00 C ATOM 500 ND1 HIS A 37 12.203 11.296 0.963 1.00 0.00 N ATOM 501 CD2 HIS A 37 11.137 10.910 2.829 1.00 0.00 C ATOM 502 CE1 HIS A 37 12.073 12.454 1.585 1.00 0.00 C ATOM 503 NE2 HIS A 37 11.429 12.248 2.720 1.00 0.00 N ATOM 0 H HIS A 37 9.132 8.866 1.283 1.00 0.00 H new ATOM 0 HA HIS A 37 11.023 9.397 -0.696 1.00 0.00 H new ATOM 0 HB2 HIS A 37 11.174 8.267 2.111 1.00 0.00 H new ATOM 0 HB3 HIS A 37 12.619 8.519 1.152 1.00 0.00 H new ATOM 0 HD2 HIS A 37 10.617 10.432 3.646 1.00 0.00 H new ATOM 0 HE1 HIS A 37 12.432 13.407 1.227 1.00 0.00 H new ATOM 0 HE2 HIS A 37 11.188 12.965 3.404 1.00 0.00 H new ATOM 511 N THR A 38 10.734 6.189 0.058 1.00 0.00 N ATOM 512 CA THR A 38 11.035 4.844 -0.416 1.00 0.00 C ATOM 513 C THR A 38 11.008 4.778 -1.938 1.00 0.00 C ATOM 514 O THR A 38 11.940 4.272 -2.565 1.00 0.00 O ATOM 515 CB THR A 38 10.040 3.813 0.149 1.00 0.00 C ATOM 516 OG1 THR A 38 9.981 3.920 1.576 1.00 0.00 O ATOM 517 CG2 THR A 38 10.444 2.400 -0.242 1.00 0.00 C ATOM 0 H THR A 38 10.163 6.221 0.903 1.00 0.00 H new ATOM 0 HA THR A 38 12.037 4.602 -0.063 1.00 0.00 H new ATOM 0 HB THR A 38 9.056 4.022 -0.272 1.00 0.00 H new ATOM 0 HG1 THR A 38 9.345 3.262 1.927 1.00 0.00 H new ATOM 0 HG21 THR A 38 9.726 1.690 0.168 1.00 0.00 H new ATOM 0 HG22 THR A 38 10.459 2.313 -1.328 1.00 0.00 H new ATOM 0 HG23 THR A 38 11.436 2.183 0.153 1.00 0.00 H new ATOM 525 N HIS A 39 9.935 5.293 -2.529 1.00 0.00 N ATOM 526 CA HIS A 39 9.787 5.293 -3.981 1.00 0.00 C ATOM 527 C HIS A 39 9.338 6.663 -4.481 1.00 0.00 C ATOM 528 O HIS A 39 8.189 6.842 -4.883 1.00 0.00 O ATOM 529 CB HIS A 39 8.781 4.225 -4.412 1.00 0.00 C ATOM 530 CG HIS A 39 9.068 2.869 -3.846 1.00 0.00 C ATOM 531 ND1 HIS A 39 9.718 1.880 -4.554 1.00 0.00 N ATOM 532 CD2 HIS A 39 8.791 2.340 -2.631 1.00 0.00 C ATOM 533 CE1 HIS A 39 9.826 0.801 -3.800 1.00 0.00 C ATOM 534 NE2 HIS A 39 9.273 1.054 -2.628 1.00 0.00 N ATOM 0 H HIS A 39 9.155 5.716 -2.026 1.00 0.00 H new ATOM 0 HA HIS A 39 10.758 5.065 -4.421 1.00 0.00 H new ATOM 0 HB2 HIS A 39 7.782 4.534 -4.105 1.00 0.00 H new ATOM 0 HB3 HIS A 39 8.775 4.162 -5.500 1.00 0.00 H new ATOM 0 HD2 HIS A 39 8.285 2.837 -1.816 1.00 0.00 H new ATOM 0 HE1 HIS A 39 10.288 -0.130 -4.092 1.00 0.00 H new ATOM 0 HE2 HIS A 39 9.213 0.400 -1.847 1.00 0.00 H new ATOM 542 N ARG A 40 10.253 7.627 -4.452 1.00 0.00 N ATOM 543 CA ARG A 40 9.951 8.981 -4.900 1.00 0.00 C ATOM 544 C ARG A 40 10.545 9.241 -6.281 1.00 0.00 C ATOM 545 O ARG A 40 9.820 9.509 -7.239 1.00 0.00 O ATOM 546 CB ARG A 40 10.491 10.005 -3.900 1.00 0.00 C ATOM 547 CG ARG A 40 9.986 11.418 -4.143 1.00 0.00 C ATOM 548 CD ARG A 40 8.690 11.684 -3.393 1.00 0.00 C ATOM 549 NE ARG A 40 8.455 13.111 -3.196 1.00 0.00 N ATOM 550 CZ ARG A 40 7.593 13.599 -2.311 1.00 0.00 C ATOM 551 NH1 ARG A 40 6.888 12.777 -1.545 1.00 0.00 N ATOM 552 NH2 ARG A 40 7.434 14.911 -2.190 1.00 0.00 N ATOM 0 H ARG A 40 11.209 7.495 -4.123 1.00 0.00 H new ATOM 0 HA ARG A 40 8.868 9.083 -4.964 1.00 0.00 H new ATOM 0 HB2 ARG A 40 10.213 9.697 -2.892 1.00 0.00 H new ATOM 0 HB3 ARG A 40 11.580 10.005 -3.945 1.00 0.00 H new ATOM 0 HG2 ARG A 40 10.744 12.135 -3.828 1.00 0.00 H new ATOM 0 HG3 ARG A 40 9.827 11.570 -5.211 1.00 0.00 H new ATOM 0 HD2 ARG A 40 7.856 11.252 -3.946 1.00 0.00 H new ATOM 0 HD3 ARG A 40 8.723 11.185 -2.425 1.00 0.00 H new ATOM 0 HE ARG A 40 8.982 13.770 -3.770 1.00 0.00 H new ATOM 0 HH11 ARG A 40 7.007 11.768 -1.635 1.00 0.00 H new ATOM 0 HH12 ARG A 40 6.227 13.154 -0.866 1.00 0.00 H new ATOM 0 HH21 ARG A 40 7.974 15.546 -2.777 1.00 0.00 H new ATOM 0 HH22 ARG A 40 6.772 15.284 -1.510 1.00 0.00 H new ATOM 566 N ALA A 41 11.868 9.161 -6.375 1.00 0.00 N ATOM 567 CA ALA A 41 12.559 9.387 -7.639 1.00 0.00 C ATOM 568 C ALA A 41 12.272 8.264 -8.630 1.00 0.00 C ATOM 569 O ALA A 41 12.087 8.507 -9.823 1.00 0.00 O ATOM 570 CB ALA A 41 14.057 9.517 -7.405 1.00 0.00 C ATOM 0 H ALA A 41 12.483 8.941 -5.591 1.00 0.00 H new ATOM 0 HA ALA A 41 12.187 10.318 -8.067 1.00 0.00 H new ATOM 0 HB1 ALA A 41 14.561 9.685 -8.357 1.00 0.00 H new ATOM 0 HB2 ALA A 41 14.250 10.358 -6.739 1.00 0.00 H new ATOM 0 HB3 ALA A 41 14.435 8.601 -6.951 1.00 0.00 H new ATOM 576 N HIS A 42 12.237 7.033 -8.129 1.00 0.00 N ATOM 577 CA HIS A 42 11.972 5.872 -8.971 1.00 0.00 C ATOM 578 C HIS A 42 10.867 6.173 -9.980 1.00 0.00 C ATOM 579 O HIS A 42 9.979 6.985 -9.720 1.00 0.00 O ATOM 580 CB HIS A 42 11.579 4.671 -8.111 1.00 0.00 C ATOM 581 CG HIS A 42 12.658 4.229 -7.171 1.00 0.00 C ATOM 582 ND1 HIS A 42 12.406 3.521 -6.015 1.00 0.00 N ATOM 583 CD2 HIS A 42 14.000 4.397 -7.222 1.00 0.00 C ATOM 584 CE1 HIS A 42 13.545 3.274 -5.394 1.00 0.00 C ATOM 585 NE2 HIS A 42 14.529 3.794 -6.107 1.00 0.00 N ATOM 0 H HIS A 42 12.389 6.814 -7.144 1.00 0.00 H new ATOM 0 HA HIS A 42 12.885 5.635 -9.518 1.00 0.00 H new ATOM 0 HB2 HIS A 42 10.688 4.922 -7.536 1.00 0.00 H new ATOM 0 HB3 HIS A 42 11.313 3.839 -8.763 1.00 0.00 H new ATOM 0 HD2 HIS A 42 14.552 4.910 -7.996 1.00 0.00 H new ATOM 0 HE1 HIS A 42 13.654 2.738 -4.462 1.00 0.00 H new ATOM 0 HE2 HIS A 42 15.520 3.754 -5.868 1.00 0.00 H new ATOM 593 N THR A 43 10.930 5.514 -11.133 1.00 0.00 N ATOM 594 CA THR A 43 9.937 5.712 -12.181 1.00 0.00 C ATOM 595 C THR A 43 8.668 4.918 -11.894 1.00 0.00 C ATOM 596 O THR A 43 8.484 3.816 -12.409 1.00 0.00 O ATOM 597 CB THR A 43 10.486 5.300 -13.560 1.00 0.00 C ATOM 598 OG1 THR A 43 11.683 6.031 -13.849 1.00 0.00 O ATOM 599 CG2 THR A 43 9.456 5.554 -14.650 1.00 0.00 C ATOM 0 H THR A 43 11.658 4.839 -11.364 1.00 0.00 H new ATOM 0 HA THR A 43 9.701 6.776 -12.195 1.00 0.00 H new ATOM 0 HB THR A 43 10.709 4.233 -13.534 1.00 0.00 H new ATOM 0 HG1 THR A 43 12.027 5.762 -14.726 1.00 0.00 H new ATOM 0 HG21 THR A 43 9.866 5.255 -15.615 1.00 0.00 H new ATOM 0 HG22 THR A 43 8.557 4.974 -14.443 1.00 0.00 H new ATOM 0 HG23 THR A 43 9.206 6.615 -14.674 1.00 0.00 H new ATOM 607 N VAL A 44 7.794 5.486 -11.068 1.00 0.00 N ATOM 608 CA VAL A 44 6.541 4.831 -10.714 1.00 0.00 C ATOM 609 C VAL A 44 5.511 4.975 -11.829 1.00 0.00 C ATOM 610 O VAL A 44 5.287 6.070 -12.344 1.00 0.00 O ATOM 611 CB VAL A 44 5.955 5.408 -9.412 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.607 4.772 -9.105 1.00 0.00 C ATOM 613 CG2 VAL A 44 6.924 5.206 -8.257 1.00 0.00 C ATOM 0 H VAL A 44 7.931 6.398 -10.632 1.00 0.00 H new ATOM 0 HA VAL A 44 6.767 3.775 -10.566 1.00 0.00 H new ATOM 0 HB VAL A 44 5.803 6.479 -9.546 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.208 5.192 -8.182 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.915 4.973 -9.923 1.00 0.00 H new ATOM 0 HG13 VAL A 44 4.730 3.695 -8.990 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.494 5.620 -7.345 1.00 0.00 H new ATOM 0 HG22 VAL A 44 7.110 4.141 -8.120 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.864 5.713 -8.477 1.00 0.00 H new ATOM 623 N VAL A 45 4.887 3.861 -12.198 1.00 0.00 N ATOM 624 CA VAL A 45 3.879 3.863 -13.252 1.00 0.00 C ATOM 625 C VAL A 45 2.616 3.135 -12.805 1.00 0.00 C ATOM 626 O VAL A 45 2.666 2.135 -12.089 1.00 0.00 O ATOM 627 CB VAL A 45 4.410 3.203 -14.538 1.00 0.00 C ATOM 628 CG1 VAL A 45 5.679 3.897 -15.009 1.00 0.00 C ATOM 629 CG2 VAL A 45 4.657 1.719 -14.312 1.00 0.00 C ATOM 0 H VAL A 45 5.062 2.946 -11.783 1.00 0.00 H new ATOM 0 HA VAL A 45 3.640 4.906 -13.460 1.00 0.00 H new ATOM 0 HB VAL A 45 3.656 3.308 -15.318 1.00 0.00 H new ATOM 0 HG11 VAL A 45 6.040 3.417 -15.919 1.00 0.00 H new ATOM 0 HG12 VAL A 45 5.466 4.946 -15.212 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.442 3.825 -14.234 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.032 1.268 -15.231 1.00 0.00 H new ATOM 0 HG22 VAL A 45 5.392 1.589 -13.518 1.00 0.00 H new ATOM 0 HG23 VAL A 45 3.724 1.234 -14.025 1.00 0.00 H new ATOM 639 N PRO A 46 1.454 3.648 -13.237 1.00 0.00 N ATOM 640 CA PRO A 46 0.154 3.062 -12.894 1.00 0.00 C ATOM 641 C PRO A 46 -0.073 1.717 -13.576 1.00 0.00 C ATOM 642 O PRO A 46 0.246 1.544 -14.753 1.00 0.00 O ATOM 643 CB PRO A 46 -0.849 4.098 -13.408 1.00 0.00 C ATOM 644 CG PRO A 46 -0.129 4.813 -14.499 1.00 0.00 C ATOM 645 CD PRO A 46 1.319 4.838 -14.093 1.00 0.00 C ATOM 0 HA PRO A 46 0.068 2.858 -11.827 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -1.756 3.621 -13.779 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -1.150 4.784 -12.616 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -0.258 4.301 -15.453 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -0.516 5.824 -14.625 1.00 0.00 H new ATOM 0 HD2 PRO A 46 1.980 4.788 -14.958 1.00 0.00 H new ATOM 0 HD3 PRO A 46 1.569 5.751 -13.554 1.00 0.00 H new ATOM 653 N LEU A 47 -0.626 0.767 -12.830 1.00 0.00 N ATOM 654 CA LEU A 47 -0.897 -0.564 -13.363 1.00 0.00 C ATOM 655 C LEU A 47 -2.335 -0.669 -13.861 1.00 0.00 C ATOM 656 O LEU A 47 -3.015 -1.666 -13.620 1.00 0.00 O ATOM 657 CB LEU A 47 -0.637 -1.626 -12.293 1.00 0.00 C ATOM 658 CG LEU A 47 0.823 -1.823 -11.885 1.00 0.00 C ATOM 659 CD1 LEU A 47 0.920 -2.750 -10.683 1.00 0.00 C ATOM 660 CD2 LEU A 47 1.634 -2.371 -13.050 1.00 0.00 C ATOM 0 H LEU A 47 -0.896 0.893 -11.854 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.227 -0.734 -14.206 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.210 -1.365 -11.403 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.025 -2.579 -12.653 1.00 0.00 H new ATOM 0 HG LEU A 47 1.236 -0.854 -11.606 1.00 0.00 H new ATOM 0 HD11 LEU A 47 1.966 -2.879 -10.406 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.374 -2.317 -9.845 1.00 0.00 H new ATOM 0 HD13 LEU A 47 0.489 -3.719 -10.935 1.00 0.00 H new ATOM 0 HD21 LEU A 47 2.671 -2.505 -12.741 1.00 0.00 H new ATOM 0 HD22 LEU A 47 1.221 -3.331 -13.361 1.00 0.00 H new ATOM 0 HD23 LEU A 47 1.592 -1.671 -13.884 1.00 0.00 H new ATOM 672 N SER A 48 -2.791 0.367 -14.559 1.00 0.00 N ATOM 673 CA SER A 48 -4.149 0.392 -15.090 1.00 0.00 C ATOM 674 C SER A 48 -4.139 0.629 -16.597 1.00 0.00 C ATOM 675 O SER A 48 -4.602 -0.207 -17.372 1.00 0.00 O ATOM 676 CB SER A 48 -4.970 1.481 -14.397 1.00 0.00 C ATOM 677 OG SER A 48 -5.102 1.215 -13.011 1.00 0.00 O ATOM 0 H SER A 48 -2.240 1.199 -14.770 1.00 0.00 H new ATOM 0 HA SER A 48 -4.607 -0.578 -14.895 1.00 0.00 H new ATOM 0 HB2 SER A 48 -4.491 2.449 -14.541 1.00 0.00 H new ATOM 0 HB3 SER A 48 -5.957 1.543 -14.854 1.00 0.00 H new ATOM 0 HG SER A 48 -5.629 1.926 -12.590 1.00 0.00 H new ATOM 683 N GLY A 49 -3.606 1.776 -17.006 1.00 0.00 N ATOM 684 CA GLY A 49 -3.545 2.104 -18.418 1.00 0.00 C ATOM 685 C GLY A 49 -4.614 3.096 -18.830 1.00 0.00 C ATOM 686 O GLY A 49 -5.297 3.688 -17.994 1.00 0.00 O ATOM 0 H GLY A 49 -3.215 2.484 -16.384 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -2.563 2.516 -18.650 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -3.655 1.192 -19.005 1.00 0.00 H new ATOM 690 N PRO A 50 -4.771 3.291 -20.148 1.00 0.00 N ATOM 691 CA PRO A 50 -5.763 4.219 -20.699 1.00 0.00 C ATOM 692 C PRO A 50 -7.191 3.723 -20.503 1.00 0.00 C ATOM 693 O PRO A 50 -8.058 4.466 -20.042 1.00 0.00 O ATOM 694 CB PRO A 50 -5.413 4.268 -22.189 1.00 0.00 C ATOM 695 CG PRO A 50 -4.733 2.971 -22.461 1.00 0.00 C ATOM 696 CD PRO A 50 -3.991 2.619 -21.202 1.00 0.00 C ATOM 0 HA PRO A 50 -5.730 5.191 -20.207 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -6.307 4.383 -22.802 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -4.761 5.112 -22.415 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -5.457 2.197 -22.716 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -4.049 3.059 -23.305 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -3.951 1.541 -21.047 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -2.961 2.975 -21.229 1.00 0.00 H new ATOM 704 N SER A 51 -7.430 2.464 -20.857 1.00 0.00 N ATOM 705 CA SER A 51 -8.755 1.871 -20.723 1.00 0.00 C ATOM 706 C SER A 51 -9.841 2.882 -21.076 1.00 0.00 C ATOM 707 O SER A 51 -10.866 2.971 -20.399 1.00 0.00 O ATOM 708 CB SER A 51 -8.965 1.356 -19.298 1.00 0.00 C ATOM 709 OG SER A 51 -8.902 2.415 -18.359 1.00 0.00 O ATOM 0 H SER A 51 -6.723 1.835 -21.239 1.00 0.00 H new ATOM 0 HA SER A 51 -8.823 1.034 -21.418 1.00 0.00 H new ATOM 0 HB2 SER A 51 -9.933 0.859 -19.226 1.00 0.00 H new ATOM 0 HB3 SER A 51 -8.206 0.611 -19.062 1.00 0.00 H new ATOM 0 HG SER A 51 -9.041 2.060 -17.456 1.00 0.00 H new ATOM 715 N SER A 52 -9.609 3.644 -22.141 1.00 0.00 N ATOM 716 CA SER A 52 -10.566 4.652 -22.582 1.00 0.00 C ATOM 717 C SER A 52 -11.268 4.211 -23.863 1.00 0.00 C ATOM 718 O SER A 52 -10.662 4.168 -24.933 1.00 0.00 O ATOM 719 CB SER A 52 -9.859 5.990 -22.810 1.00 0.00 C ATOM 720 OG SER A 52 -10.749 7.076 -22.617 1.00 0.00 O ATOM 0 H SER A 52 -8.767 3.582 -22.714 1.00 0.00 H new ATOM 0 HA SER A 52 -11.316 4.773 -21.800 1.00 0.00 H new ATOM 0 HB2 SER A 52 -9.016 6.081 -22.125 1.00 0.00 H new ATOM 0 HB3 SER A 52 -9.454 6.023 -23.821 1.00 0.00 H new ATOM 0 HG SER A 52 -10.273 7.920 -22.767 1.00 0.00 H new ATOM 726 N GLY A 53 -12.551 3.884 -23.744 1.00 0.00 N ATOM 727 CA GLY A 53 -13.316 3.450 -24.899 1.00 0.00 C ATOM 728 C GLY A 53 -13.977 4.605 -25.623 1.00 0.00 C ATOM 729 O GLY A 53 -13.737 5.756 -25.261 1.00 0.00 O ATOM 0 H GLY A 53 -13.074 3.912 -22.869 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -12.658 2.921 -25.589 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -14.079 2.741 -24.580 1.00 0.00 H new TER 733 GLY A 53 HETATM 734 ZN ZN A 201 4.158 0.959 -0.189 1.00 0.00 ZN HETATM 735 ZN ZN A 401 11.216 1.830 -5.959 1.00 0.00 ZN