USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 431 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 1 SER OG : rot 100:sc= 0.873 USER MOD Set 1.2: A 2 HIS : no HD1:sc= 0.686 K(o=1.6,f=-0.018) USER MOD Single : A 1 SER N :NH3+ -141:sc= 0.0182 (180deg=0) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 GLN : amide:sc= -0.491 X(o=-0.49,f=0) USER MOD Single : A 25 SER OG : rot -116:sc= 0.196 USER MOD Single : A 27 ASN : amide:sc= -0.0627 K(o=-0.063,f=-3.5!) USER MOD Single : A 28 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 32 GLN :FLIP amide:sc= -0.96 F(o=-1.8!,f=-0.96) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 MET CE :methyl -166:sc= -0.337 (180deg=-0.621) USER MOD Single : A 44 LYS NZ :NH3+ 157:sc= 0.643 (180deg=0.347) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 SER OG : rot 180:sc= 0.0403 USER MOD Single : A 61 LYS NZ :NH3+ 150:sc= -0.588 (180deg=-2.19!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 6.594 6.510 -4.100 1.00 0.00 N ATOM 2 CA SER A 1 7.697 6.551 -5.080 1.00 0.00 C ATOM 3 C SER A 1 8.398 5.187 -5.151 1.00 0.00 C ATOM 4 O SER A 1 8.259 4.457 -6.140 1.00 0.00 O ATOM 5 CB SER A 1 8.691 7.682 -4.704 1.00 0.00 C ATOM 6 OG SER A 1 9.126 7.567 -3.355 1.00 0.00 O ATOM 0 H1 SER A 1 5.785 7.053 -4.464 1.00 0.00 H new ATOM 0 H2 SER A 1 6.306 5.523 -3.943 1.00 0.00 H new ATOM 0 H3 SER A 1 6.913 6.925 -3.201 1.00 0.00 H new ATOM 0 HA SER A 1 7.294 6.767 -6.070 1.00 0.00 H new ATOM 0 HB2 SER A 1 9.553 7.646 -5.370 1.00 0.00 H new ATOM 0 HB3 SER A 1 8.214 8.651 -4.852 1.00 0.00 H new ATOM 0 HG SER A 1 10.009 7.142 -3.331 1.00 0.00 H new ATOM 14 N HIS A 2 9.121 4.831 -4.077 1.00 0.00 N ATOM 15 CA HIS A 2 9.970 3.630 -4.044 1.00 0.00 C ATOM 16 C HIS A 2 9.145 2.386 -3.688 1.00 0.00 C ATOM 17 O HIS A 2 8.978 2.034 -2.516 1.00 0.00 O ATOM 18 CB HIS A 2 11.156 3.842 -3.078 1.00 0.00 C ATOM 19 CG HIS A 2 12.011 5.024 -3.464 1.00 0.00 C ATOM 20 ND1 HIS A 2 11.851 6.284 -2.937 1.00 0.00 N ATOM 21 CD2 HIS A 2 13.006 5.133 -4.389 1.00 0.00 C ATOM 22 CE1 HIS A 2 12.723 7.100 -3.537 1.00 0.00 C ATOM 23 NE2 HIS A 2 13.449 6.452 -4.428 1.00 0.00 N ATOM 0 H HIS A 2 9.133 5.367 -3.209 1.00 0.00 H new ATOM 0 HA HIS A 2 10.383 3.460 -5.038 1.00 0.00 H new ATOM 0 HB2 HIS A 2 10.775 3.988 -2.067 1.00 0.00 H new ATOM 0 HB3 HIS A 2 11.772 2.943 -3.061 1.00 0.00 H new ATOM 0 HD2 HIS A 2 13.389 4.325 -4.995 1.00 0.00 H new ATOM 0 HE1 HIS A 2 12.821 8.154 -3.321 1.00 0.00 H new ATOM 0 HE2 HIS A 2 14.183 6.838 -5.022 1.00 0.00 H new ATOM 31 N MET A 3 8.586 1.780 -4.739 1.00 0.00 N ATOM 32 CA MET A 3 7.876 0.495 -4.697 1.00 0.00 C ATOM 33 C MET A 3 8.345 -0.307 -5.921 1.00 0.00 C ATOM 34 O MET A 3 8.534 0.280 -6.999 1.00 0.00 O ATOM 35 CB MET A 3 6.336 0.740 -4.701 1.00 0.00 C ATOM 36 CG MET A 3 5.447 -0.493 -4.427 1.00 0.00 C ATOM 37 SD MET A 3 5.436 -1.700 -5.773 1.00 0.00 S ATOM 38 CE MET A 3 4.277 -2.931 -5.178 1.00 0.00 C ATOM 0 H MET A 3 8.615 2.183 -5.676 1.00 0.00 H new ATOM 0 HA MET A 3 8.095 -0.065 -3.788 1.00 0.00 H new ATOM 0 HB2 MET A 3 6.108 1.499 -3.953 1.00 0.00 H new ATOM 0 HB3 MET A 3 6.058 1.154 -5.670 1.00 0.00 H new ATOM 0 HG2 MET A 3 5.792 -0.982 -3.516 1.00 0.00 H new ATOM 0 HG3 MET A 3 4.426 -0.159 -4.243 1.00 0.00 H new ATOM 0 HE1 MET A 3 4.182 -3.728 -5.916 1.00 0.00 H new ATOM 0 HE2 MET A 3 4.639 -3.348 -4.238 1.00 0.00 H new ATOM 0 HE3 MET A 3 3.304 -2.467 -5.018 1.00 0.00 H new ATOM 48 N CYS A 4 8.519 -1.636 -5.760 1.00 0.00 N ATOM 49 CA CYS A 4 9.154 -2.526 -6.763 1.00 0.00 C ATOM 50 C CYS A 4 10.592 -2.026 -7.118 1.00 0.00 C ATOM 51 O CYS A 4 10.721 -1.092 -7.915 1.00 0.00 O ATOM 52 CB CYS A 4 8.251 -2.754 -8.036 1.00 0.00 C ATOM 53 SG CYS A 4 6.893 -1.569 -8.285 1.00 0.00 S ATOM 0 H CYS A 4 8.219 -2.130 -4.920 1.00 0.00 H new ATOM 0 HA CYS A 4 9.256 -3.511 -6.308 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.891 -2.731 -8.918 1.00 0.00 H new ATOM 0 HB3 CYS A 4 7.825 -3.755 -7.978 1.00 0.00 H new ATOM 58 N PRO A 5 11.686 -2.669 -6.532 1.00 0.00 N ATOM 59 CA PRO A 5 13.117 -2.218 -6.637 1.00 0.00 C ATOM 60 C PRO A 5 13.584 -1.769 -8.048 1.00 0.00 C ATOM 61 O PRO A 5 14.100 -2.565 -8.849 1.00 0.00 O ATOM 62 CB PRO A 5 13.909 -3.460 -6.151 1.00 0.00 C ATOM 63 CG PRO A 5 13.001 -4.102 -5.152 1.00 0.00 C ATOM 64 CD PRO A 5 11.596 -3.907 -5.695 1.00 0.00 C ATOM 0 HA PRO A 5 13.273 -1.313 -6.050 1.00 0.00 H new ATOM 0 HB2 PRO A 5 14.136 -4.136 -6.975 1.00 0.00 H new ATOM 0 HB3 PRO A 5 14.860 -3.175 -5.701 1.00 0.00 H new ATOM 0 HG2 PRO A 5 13.233 -5.161 -5.035 1.00 0.00 H new ATOM 0 HG3 PRO A 5 13.110 -3.641 -4.170 1.00 0.00 H new ATOM 0 HD2 PRO A 5 11.277 -4.764 -6.288 1.00 0.00 H new ATOM 0 HD3 PRO A 5 10.872 -3.789 -4.889 1.00 0.00 H new ATOM 72 N ALA A 6 13.345 -0.484 -8.331 1.00 0.00 N ATOM 73 CA ALA A 6 13.758 0.201 -9.567 1.00 0.00 C ATOM 74 C ALA A 6 14.562 1.471 -9.213 1.00 0.00 C ATOM 75 O ALA A 6 14.925 1.670 -8.046 1.00 0.00 O ATOM 76 CB ALA A 6 12.507 0.524 -10.412 1.00 0.00 C ATOM 0 H ALA A 6 12.844 0.129 -7.688 1.00 0.00 H new ATOM 0 HA ALA A 6 14.407 -0.443 -10.160 1.00 0.00 H new ATOM 0 HB1 ALA A 6 12.808 1.031 -11.328 1.00 0.00 H new ATOM 0 HB2 ALA A 6 11.989 -0.401 -10.663 1.00 0.00 H new ATOM 0 HB3 ALA A 6 11.840 1.170 -9.842 1.00 0.00 H new ATOM 82 N VAL A 7 14.842 2.319 -10.224 1.00 0.00 N ATOM 83 CA VAL A 7 15.592 3.580 -10.037 1.00 0.00 C ATOM 84 C VAL A 7 14.782 4.549 -9.147 1.00 0.00 C ATOM 85 O VAL A 7 15.245 4.979 -8.087 1.00 0.00 O ATOM 86 CB VAL A 7 15.907 4.263 -11.424 1.00 0.00 C ATOM 87 CG1 VAL A 7 16.732 5.558 -11.253 1.00 0.00 C ATOM 88 CG2 VAL A 7 16.602 3.269 -12.388 1.00 0.00 C ATOM 0 H VAL A 7 14.557 2.151 -11.189 1.00 0.00 H new ATOM 0 HA VAL A 7 16.538 3.344 -9.549 1.00 0.00 H new ATOM 0 HB VAL A 7 14.955 4.550 -11.871 1.00 0.00 H new ATOM 0 HG11 VAL A 7 16.927 5.997 -12.231 1.00 0.00 H new ATOM 0 HG12 VAL A 7 16.173 6.267 -10.642 1.00 0.00 H new ATOM 0 HG13 VAL A 7 17.678 5.325 -10.765 1.00 0.00 H new ATOM 0 HG21 VAL A 7 16.808 3.765 -13.336 1.00 0.00 H new ATOM 0 HG22 VAL A 7 17.538 2.928 -11.946 1.00 0.00 H new ATOM 0 HG23 VAL A 7 15.950 2.413 -12.561 1.00 0.00 H new ATOM 98 N SER A 8 13.553 4.851 -9.595 1.00 0.00 N ATOM 99 CA SER A 8 12.615 5.736 -8.877 1.00 0.00 C ATOM 100 C SER A 8 11.176 5.171 -8.907 1.00 0.00 C ATOM 101 O SER A 8 10.357 5.533 -8.049 1.00 0.00 O ATOM 102 CB SER A 8 12.667 7.163 -9.489 1.00 0.00 C ATOM 103 OG SER A 8 11.734 8.052 -8.877 1.00 0.00 O ATOM 0 H SER A 8 13.178 4.487 -10.471 1.00 0.00 H new ATOM 0 HA SER A 8 12.919 5.790 -7.832 1.00 0.00 H new ATOM 0 HB2 SER A 8 13.674 7.566 -9.379 1.00 0.00 H new ATOM 0 HB3 SER A 8 12.462 7.105 -10.558 1.00 0.00 H new ATOM 0 HG SER A 8 11.804 8.937 -9.293 1.00 0.00 H new ATOM 109 N CYS A 9 10.886 4.301 -9.910 1.00 0.00 N ATOM 110 CA CYS A 9 9.561 3.673 -10.122 1.00 0.00 C ATOM 111 C CYS A 9 8.519 4.707 -10.594 1.00 0.00 C ATOM 112 O CYS A 9 8.006 5.494 -9.789 1.00 0.00 O ATOM 113 CB CYS A 9 9.056 2.914 -8.859 1.00 0.00 C ATOM 114 SG CYS A 9 7.357 2.256 -8.983 1.00 0.00 S ATOM 0 H CYS A 9 11.578 4.014 -10.602 1.00 0.00 H new ATOM 0 HA CYS A 9 9.690 2.933 -10.912 1.00 0.00 H new ATOM 0 HB2 CYS A 9 9.736 2.087 -8.654 1.00 0.00 H new ATOM 0 HB3 CYS A 9 9.107 3.588 -8.004 1.00 0.00 H new ATOM 119 N LEU A 10 8.245 4.715 -11.917 1.00 0.00 N ATOM 120 CA LEU A 10 7.149 5.502 -12.513 1.00 0.00 C ATOM 121 C LEU A 10 5.788 5.022 -11.978 1.00 0.00 C ATOM 122 O LEU A 10 5.638 3.859 -11.568 1.00 0.00 O ATOM 123 CB LEU A 10 7.185 5.413 -14.069 1.00 0.00 C ATOM 124 CG LEU A 10 8.379 6.144 -14.773 1.00 0.00 C ATOM 125 CD1 LEU A 10 8.396 5.859 -16.293 1.00 0.00 C ATOM 126 CD2 LEU A 10 8.355 7.666 -14.485 1.00 0.00 C ATOM 0 H LEU A 10 8.778 4.176 -12.599 1.00 0.00 H new ATOM 0 HA LEU A 10 7.286 6.545 -12.228 1.00 0.00 H new ATOM 0 HB2 LEU A 10 7.212 4.361 -14.352 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.253 5.824 -14.458 1.00 0.00 H new ATOM 0 HG LEU A 10 9.303 5.744 -14.354 1.00 0.00 H new ATOM 0 HD11 LEU A 10 9.236 6.381 -16.752 1.00 0.00 H new ATOM 0 HD12 LEU A 10 8.499 4.787 -16.461 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.465 6.208 -16.739 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.196 8.145 -14.987 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.422 8.091 -14.854 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.430 7.834 -13.411 1.00 0.00 H new ATOM 138 N GLN A 11 4.805 5.931 -12.018 1.00 0.00 N ATOM 139 CA GLN A 11 3.452 5.718 -11.477 1.00 0.00 C ATOM 140 C GLN A 11 2.413 5.808 -12.619 1.00 0.00 C ATOM 141 O GLN A 11 1.822 6.875 -12.845 1.00 0.00 O ATOM 142 CB GLN A 11 3.167 6.773 -10.372 1.00 0.00 C ATOM 143 CG GLN A 11 4.144 6.728 -9.182 1.00 0.00 C ATOM 144 CD GLN A 11 4.065 7.976 -8.313 1.00 0.00 C ATOM 145 OE1 GLN A 11 3.309 8.035 -7.347 1.00 0.00 O ATOM 146 NE2 GLN A 11 4.806 8.995 -8.698 1.00 0.00 N ATOM 0 H GLN A 11 4.928 6.854 -12.435 1.00 0.00 H new ATOM 0 HA GLN A 11 3.380 4.725 -11.033 1.00 0.00 H new ATOM 0 HB2 GLN A 11 3.202 7.767 -10.818 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.153 6.627 -10.000 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.928 5.851 -8.572 1.00 0.00 H new ATOM 0 HG3 GLN A 11 5.161 6.614 -9.556 1.00 0.00 H new ATOM 0 HE21 GLN A 11 5.421 8.902 -9.507 1.00 0.00 H new ATOM 0 HE22 GLN A 11 4.765 9.877 -8.187 1.00 0.00 H new ATOM 155 N PRO A 12 2.217 4.708 -13.412 1.00 0.00 N ATOM 156 CA PRO A 12 1.214 4.677 -14.495 1.00 0.00 C ATOM 157 C PRO A 12 -0.195 4.290 -13.978 1.00 0.00 C ATOM 158 O PRO A 12 -0.343 3.806 -12.847 1.00 0.00 O ATOM 159 CB PRO A 12 1.807 3.609 -15.441 1.00 0.00 C ATOM 160 CG PRO A 12 2.437 2.609 -14.514 1.00 0.00 C ATOM 161 CD PRO A 12 2.965 3.413 -13.337 1.00 0.00 C ATOM 0 HA PRO A 12 1.052 5.643 -14.973 1.00 0.00 H new ATOM 0 HB2 PRO A 12 1.035 3.150 -16.058 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.542 4.042 -16.120 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.709 1.867 -14.186 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.242 2.068 -15.011 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.783 2.902 -12.392 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.041 3.570 -13.412 1.00 0.00 H new ATOM 169 N GLU A 13 -1.223 4.523 -14.808 1.00 0.00 N ATOM 170 CA GLU A 13 -2.605 4.105 -14.508 1.00 0.00 C ATOM 171 C GLU A 13 -2.738 2.578 -14.716 1.00 0.00 C ATOM 172 O GLU A 13 -2.879 2.086 -15.845 1.00 0.00 O ATOM 173 CB GLU A 13 -3.616 4.927 -15.358 1.00 0.00 C ATOM 174 CG GLU A 13 -3.343 4.949 -16.876 1.00 0.00 C ATOM 175 CD GLU A 13 -4.281 5.901 -17.627 1.00 0.00 C ATOM 176 OE1 GLU A 13 -4.000 7.122 -17.647 1.00 0.00 O ATOM 177 OE2 GLU A 13 -5.312 5.443 -18.176 1.00 0.00 O ATOM 0 H GLU A 13 -1.123 5.004 -15.702 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.843 4.312 -13.465 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -4.615 4.525 -15.192 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -3.621 5.954 -14.992 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.310 5.248 -17.052 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -3.456 3.942 -17.277 1.00 0.00 H new ATOM 184 N GLY A 14 -2.630 1.847 -13.592 1.00 0.00 N ATOM 185 CA GLY A 14 -2.532 0.394 -13.589 1.00 0.00 C ATOM 186 C GLY A 14 -3.790 -0.322 -14.064 1.00 0.00 C ATOM 187 O GLY A 14 -4.699 -0.593 -13.268 1.00 0.00 O ATOM 0 H GLY A 14 -2.609 2.260 -12.659 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.698 0.097 -14.224 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.298 0.060 -12.578 1.00 0.00 H new ATOM 191 N ASP A 15 -3.826 -0.635 -15.371 1.00 0.00 N ATOM 192 CA ASP A 15 -4.898 -1.431 -15.986 1.00 0.00 C ATOM 193 C ASP A 15 -4.398 -2.048 -17.303 1.00 0.00 C ATOM 194 O ASP A 15 -4.340 -3.276 -17.443 1.00 0.00 O ATOM 195 CB ASP A 15 -6.161 -0.574 -16.235 1.00 0.00 C ATOM 196 CG ASP A 15 -7.314 -1.382 -16.853 1.00 0.00 C ATOM 197 OD1 ASP A 15 -7.854 -2.269 -16.162 1.00 0.00 O ATOM 198 OD2 ASP A 15 -7.682 -1.140 -18.021 1.00 0.00 O ATOM 0 H ASP A 15 -3.107 -0.340 -16.032 1.00 0.00 H new ATOM 0 HA ASP A 15 -5.171 -2.230 -15.297 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.492 -0.140 -15.292 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -5.908 0.255 -16.896 1.00 0.00 H new ATOM 203 N GLU A 16 -4.021 -1.176 -18.259 1.00 0.00 N ATOM 204 CA GLU A 16 -3.519 -1.594 -19.592 1.00 0.00 C ATOM 205 C GLU A 16 -1.982 -1.516 -19.653 1.00 0.00 C ATOM 206 O GLU A 16 -1.393 -1.590 -20.741 1.00 0.00 O ATOM 207 CB GLU A 16 -4.157 -0.721 -20.712 1.00 0.00 C ATOM 208 CG GLU A 16 -5.688 -0.823 -20.793 1.00 0.00 C ATOM 209 CD GLU A 16 -6.277 -0.100 -22.013 1.00 0.00 C ATOM 210 OE1 GLU A 16 -6.283 -0.686 -23.119 1.00 0.00 O ATOM 211 OE2 GLU A 16 -6.731 1.050 -21.882 1.00 0.00 O ATOM 0 H GLU A 16 -4.054 -0.164 -18.134 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.810 -2.632 -19.754 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.881 0.321 -20.547 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.733 -1.015 -21.672 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.975 -1.874 -20.828 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.122 -0.404 -19.885 1.00 0.00 H new ATOM 218 N VAL A 17 -1.340 -1.381 -18.479 1.00 0.00 N ATOM 219 CA VAL A 17 0.123 -1.284 -18.372 1.00 0.00 C ATOM 220 C VAL A 17 0.754 -2.675 -18.515 1.00 0.00 C ATOM 221 O VAL A 17 0.323 -3.638 -17.861 1.00 0.00 O ATOM 222 CB VAL A 17 0.573 -0.640 -17.013 1.00 0.00 C ATOM 223 CG1 VAL A 17 2.114 -0.474 -16.937 1.00 0.00 C ATOM 224 CG2 VAL A 17 -0.142 0.707 -16.801 1.00 0.00 C ATOM 0 H VAL A 17 -1.821 -1.336 -17.581 1.00 0.00 H new ATOM 0 HA VAL A 17 0.466 -0.636 -19.179 1.00 0.00 H new ATOM 0 HB VAL A 17 0.286 -1.317 -16.208 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.385 -0.025 -15.981 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.590 -1.450 -17.027 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.451 0.170 -17.749 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.178 1.144 -15.855 1.00 0.00 H new ATOM 0 HG22 VAL A 17 0.109 1.385 -17.617 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.220 0.547 -16.780 1.00 0.00 H new ATOM 234 N ASP A 18 1.764 -2.757 -19.383 1.00 0.00 N ATOM 235 CA ASP A 18 2.546 -3.984 -19.611 1.00 0.00 C ATOM 236 C ASP A 18 3.391 -4.289 -18.369 1.00 0.00 C ATOM 237 O ASP A 18 3.946 -3.371 -17.765 1.00 0.00 O ATOM 238 CB ASP A 18 3.471 -3.813 -20.841 1.00 0.00 C ATOM 239 CG ASP A 18 2.712 -3.525 -22.151 1.00 0.00 C ATOM 240 OD1 ASP A 18 2.097 -2.439 -22.266 1.00 0.00 O ATOM 241 OD2 ASP A 18 2.733 -4.369 -23.080 1.00 0.00 O ATOM 0 H ASP A 18 2.069 -1.969 -19.955 1.00 0.00 H new ATOM 0 HA ASP A 18 1.861 -4.810 -19.800 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.169 -2.998 -20.649 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.065 -4.718 -20.967 1.00 0.00 H new ATOM 246 N TRP A 19 3.452 -5.563 -17.974 1.00 0.00 N ATOM 247 CA TRP A 19 4.268 -6.025 -16.837 1.00 0.00 C ATOM 248 C TRP A 19 5.264 -7.083 -17.309 1.00 0.00 C ATOM 249 O TRP A 19 5.145 -7.630 -18.415 1.00 0.00 O ATOM 250 CB TRP A 19 3.369 -6.562 -15.677 1.00 0.00 C ATOM 251 CG TRP A 19 2.879 -5.498 -14.714 1.00 0.00 C ATOM 252 CD1 TRP A 19 2.411 -4.255 -15.025 1.00 0.00 C ATOM 253 CD2 TRP A 19 2.805 -5.604 -13.288 1.00 0.00 C ATOM 254 NE1 TRP A 19 2.076 -3.576 -13.884 1.00 0.00 N ATOM 255 CE2 TRP A 19 2.297 -4.386 -12.805 1.00 0.00 C ATOM 256 CE3 TRP A 19 3.124 -6.609 -12.373 1.00 0.00 C ATOM 257 CZ2 TRP A 19 2.108 -4.143 -11.449 1.00 0.00 C ATOM 258 CZ3 TRP A 19 2.925 -6.375 -11.027 1.00 0.00 C ATOM 259 CH2 TRP A 19 2.423 -5.149 -10.576 1.00 0.00 C ATOM 0 H TRP A 19 2.935 -6.312 -18.434 1.00 0.00 H new ATOM 0 HA TRP A 19 4.827 -5.178 -16.441 1.00 0.00 H new ATOM 0 HB2 TRP A 19 2.506 -7.068 -16.109 1.00 0.00 H new ATOM 0 HB3 TRP A 19 3.930 -7.310 -15.117 1.00 0.00 H new ATOM 0 HD1 TRP A 19 2.318 -3.863 -16.027 1.00 0.00 H new ATOM 0 HE1 TRP A 19 1.720 -2.621 -13.845 1.00 0.00 H new ATOM 0 HE3 TRP A 19 3.520 -7.555 -12.713 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 1.727 -3.196 -11.098 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 3.160 -7.149 -10.312 1.00 0.00 H new ATOM 0 HH2 TRP A 19 2.281 -4.993 -9.517 1.00 0.00 H new ATOM 270 N VAL A 20 6.251 -7.350 -16.449 1.00 0.00 N ATOM 271 CA VAL A 20 7.386 -8.222 -16.762 1.00 0.00 C ATOM 272 C VAL A 20 7.961 -8.845 -15.478 1.00 0.00 C ATOM 273 O VAL A 20 8.171 -8.148 -14.480 1.00 0.00 O ATOM 274 CB VAL A 20 8.517 -7.441 -17.550 1.00 0.00 C ATOM 275 CG1 VAL A 20 8.998 -6.166 -16.805 1.00 0.00 C ATOM 276 CG2 VAL A 20 9.706 -8.369 -17.867 1.00 0.00 C ATOM 0 H VAL A 20 6.285 -6.963 -15.506 1.00 0.00 H new ATOM 0 HA VAL A 20 7.020 -9.021 -17.406 1.00 0.00 H new ATOM 0 HB VAL A 20 8.071 -7.108 -18.487 1.00 0.00 H new ATOM 0 HG11 VAL A 20 9.773 -5.672 -17.392 1.00 0.00 H new ATOM 0 HG12 VAL A 20 8.157 -5.486 -16.668 1.00 0.00 H new ATOM 0 HG13 VAL A 20 9.402 -6.444 -15.832 1.00 0.00 H new ATOM 0 HG21 VAL A 20 10.469 -7.810 -18.408 1.00 0.00 H new ATOM 0 HG22 VAL A 20 10.127 -8.751 -16.937 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.364 -9.203 -18.480 1.00 0.00 H new ATOM 286 N GLN A 21 8.204 -10.165 -15.513 1.00 0.00 N ATOM 287 CA GLN A 21 8.884 -10.872 -14.427 1.00 0.00 C ATOM 288 C GLN A 21 10.396 -10.808 -14.675 1.00 0.00 C ATOM 289 O GLN A 21 10.898 -11.359 -15.658 1.00 0.00 O ATOM 290 CB GLN A 21 8.403 -12.336 -14.329 1.00 0.00 C ATOM 291 CG GLN A 21 9.008 -13.109 -13.142 1.00 0.00 C ATOM 292 CD GLN A 21 8.469 -14.535 -12.981 1.00 0.00 C ATOM 293 OE1 GLN A 21 9.184 -15.427 -12.539 1.00 0.00 O ATOM 294 NE2 GLN A 21 7.192 -14.757 -13.287 1.00 0.00 N ATOM 0 H GLN A 21 7.935 -10.765 -16.292 1.00 0.00 H new ATOM 0 HA GLN A 21 8.647 -10.393 -13.477 1.00 0.00 H new ATOM 0 HB2 GLN A 21 7.317 -12.347 -14.242 1.00 0.00 H new ATOM 0 HB3 GLN A 21 8.654 -12.854 -15.254 1.00 0.00 H new ATOM 0 HG2 GLN A 21 10.090 -13.153 -13.265 1.00 0.00 H new ATOM 0 HG3 GLN A 21 8.814 -12.554 -12.224 1.00 0.00 H new ATOM 0 HE21 GLN A 21 6.616 -13.999 -13.653 1.00 0.00 H new ATOM 0 HE22 GLN A 21 6.790 -15.685 -13.155 1.00 0.00 H new ATOM 303 N CYS A 22 11.100 -10.100 -13.792 1.00 0.00 N ATOM 304 CA CYS A 22 12.552 -9.883 -13.894 1.00 0.00 C ATOM 305 C CYS A 22 13.319 -11.092 -13.332 1.00 0.00 C ATOM 306 O CYS A 22 13.760 -11.074 -12.176 1.00 0.00 O ATOM 307 CB CYS A 22 12.931 -8.604 -13.132 1.00 0.00 C ATOM 308 SG CYS A 22 14.684 -8.142 -13.226 1.00 0.00 S ATOM 0 H CYS A 22 10.679 -9.655 -12.976 1.00 0.00 H new ATOM 0 HA CYS A 22 12.824 -9.769 -14.943 1.00 0.00 H new ATOM 0 HB2 CYS A 22 12.333 -7.779 -13.518 1.00 0.00 H new ATOM 0 HB3 CYS A 22 12.660 -8.731 -12.084 1.00 0.00 H new ATOM 313 N ASP A 23 13.475 -12.132 -14.174 1.00 0.00 N ATOM 314 CA ASP A 23 14.136 -13.415 -13.811 1.00 0.00 C ATOM 315 C ASP A 23 15.651 -13.253 -13.469 1.00 0.00 C ATOM 316 O ASP A 23 16.342 -14.234 -13.158 1.00 0.00 O ATOM 317 CB ASP A 23 13.909 -14.453 -14.950 1.00 0.00 C ATOM 318 CG ASP A 23 14.444 -15.868 -14.633 1.00 0.00 C ATOM 319 OD1 ASP A 23 13.937 -16.505 -13.688 1.00 0.00 O ATOM 320 OD2 ASP A 23 15.370 -16.343 -15.317 1.00 0.00 O ATOM 0 H ASP A 23 13.144 -12.111 -15.139 1.00 0.00 H new ATOM 0 HA ASP A 23 13.674 -13.779 -12.893 1.00 0.00 H new ATOM 0 HB2 ASP A 23 12.841 -14.519 -15.159 1.00 0.00 H new ATOM 0 HB3 ASP A 23 14.390 -14.090 -15.858 1.00 0.00 H new ATOM 325 N GLY A 24 16.168 -12.012 -13.508 1.00 0.00 N ATOM 326 CA GLY A 24 17.440 -11.684 -12.845 1.00 0.00 C ATOM 327 C GLY A 24 17.380 -11.837 -11.315 1.00 0.00 C ATOM 328 O GLY A 24 16.450 -12.442 -10.788 1.00 0.00 O ATOM 0 H GLY A 24 15.728 -11.227 -13.988 1.00 0.00 H new ATOM 0 HA2 GLY A 24 18.225 -12.330 -13.238 1.00 0.00 H new ATOM 0 HA3 GLY A 24 17.717 -10.659 -13.091 1.00 0.00 H new ATOM 332 N SER A 25 18.342 -11.236 -10.599 1.00 0.00 N ATOM 333 CA SER A 25 18.523 -11.437 -9.153 1.00 0.00 C ATOM 334 C SER A 25 17.558 -10.541 -8.340 1.00 0.00 C ATOM 335 O SER A 25 17.961 -9.549 -7.715 1.00 0.00 O ATOM 336 CB SER A 25 19.999 -11.168 -8.801 1.00 0.00 C ATOM 337 OG SER A 25 20.419 -9.906 -9.300 1.00 0.00 O ATOM 0 H SER A 25 19.020 -10.593 -11.009 1.00 0.00 H new ATOM 0 HA SER A 25 18.279 -12.466 -8.888 1.00 0.00 H new ATOM 0 HB2 SER A 25 20.130 -11.197 -7.719 1.00 0.00 H new ATOM 0 HB3 SER A 25 20.626 -11.956 -9.219 1.00 0.00 H new ATOM 0 HG SER A 25 21.124 -10.037 -9.968 1.00 0.00 H new ATOM 343 N CYS A 26 16.265 -10.896 -8.421 1.00 0.00 N ATOM 344 CA CYS A 26 15.182 -10.270 -7.644 1.00 0.00 C ATOM 345 C CYS A 26 13.875 -11.033 -7.907 1.00 0.00 C ATOM 346 O CYS A 26 13.076 -11.233 -6.990 1.00 0.00 O ATOM 347 CB CYS A 26 15.015 -8.751 -7.945 1.00 0.00 C ATOM 348 SG CYS A 26 14.179 -8.323 -9.499 1.00 0.00 S ATOM 0 H CYS A 26 15.937 -11.639 -9.039 1.00 0.00 H new ATOM 0 HA CYS A 26 15.445 -10.333 -6.588 1.00 0.00 H new ATOM 0 HB2 CYS A 26 14.460 -8.299 -7.123 1.00 0.00 H new ATOM 0 HB3 CYS A 26 16.004 -8.293 -7.952 1.00 0.00 H new ATOM 353 N ASN A 27 13.647 -11.415 -9.199 1.00 0.00 N ATOM 354 CA ASN A 27 12.576 -12.374 -9.616 1.00 0.00 C ATOM 355 C ASN A 27 11.168 -11.745 -9.575 1.00 0.00 C ATOM 356 O ASN A 27 10.184 -12.382 -9.970 1.00 0.00 O ATOM 357 CB ASN A 27 12.601 -13.713 -8.802 1.00 0.00 C ATOM 358 CG ASN A 27 13.895 -14.524 -8.952 1.00 0.00 C ATOM 359 OD1 ASN A 27 14.990 -13.972 -9.045 1.00 0.00 O ATOM 360 ND2 ASN A 27 13.779 -15.847 -9.007 1.00 0.00 N ATOM 0 H ASN A 27 14.201 -11.067 -9.981 1.00 0.00 H new ATOM 0 HA ASN A 27 12.804 -12.618 -10.654 1.00 0.00 H new ATOM 0 HB2 ASN A 27 12.450 -13.485 -7.747 1.00 0.00 H new ATOM 0 HB3 ASN A 27 11.761 -14.331 -9.118 1.00 0.00 H new ATOM 0 HD21 ASN A 27 14.609 -16.427 -9.129 1.00 0.00 H new ATOM 0 HD22 ASN A 27 12.860 -16.282 -8.927 1.00 0.00 H new ATOM 367 N GLN A 28 11.095 -10.486 -9.120 1.00 0.00 N ATOM 368 CA GLN A 28 9.834 -9.765 -8.916 1.00 0.00 C ATOM 369 C GLN A 28 9.243 -9.259 -10.233 1.00 0.00 C ATOM 370 O GLN A 28 9.952 -9.084 -11.238 1.00 0.00 O ATOM 371 CB GLN A 28 10.065 -8.572 -7.957 1.00 0.00 C ATOM 372 CG GLN A 28 10.478 -8.961 -6.531 1.00 0.00 C ATOM 373 CD GLN A 28 10.761 -7.751 -5.648 1.00 0.00 C ATOM 374 OE1 GLN A 28 11.894 -7.282 -5.570 1.00 0.00 O ATOM 375 NE2 GLN A 28 9.723 -7.208 -5.024 1.00 0.00 N ATOM 0 H GLN A 28 11.920 -9.935 -8.881 1.00 0.00 H new ATOM 0 HA GLN A 28 9.120 -10.464 -8.480 1.00 0.00 H new ATOM 0 HB2 GLN A 28 10.836 -7.928 -8.380 1.00 0.00 H new ATOM 0 HB3 GLN A 28 9.150 -7.982 -7.907 1.00 0.00 H new ATOM 0 HG2 GLN A 28 9.687 -9.558 -6.078 1.00 0.00 H new ATOM 0 HG3 GLN A 28 11.367 -9.590 -6.574 1.00 0.00 H new ATOM 0 HE21 GLN A 28 8.798 -7.627 -5.114 1.00 0.00 H new ATOM 0 HE22 GLN A 28 9.851 -6.371 -4.455 1.00 0.00 H new ATOM 384 N TRP A 29 7.935 -9.023 -10.193 1.00 0.00 N ATOM 385 CA TRP A 29 7.194 -8.399 -11.279 1.00 0.00 C ATOM 386 C TRP A 29 7.286 -6.872 -11.163 1.00 0.00 C ATOM 387 O TRP A 29 7.142 -6.296 -10.076 1.00 0.00 O ATOM 388 CB TRP A 29 5.722 -8.862 -11.264 1.00 0.00 C ATOM 389 CG TRP A 29 5.507 -10.266 -11.781 1.00 0.00 C ATOM 390 CD1 TRP A 29 5.782 -11.442 -11.142 1.00 0.00 C ATOM 391 CD2 TRP A 29 4.958 -10.623 -13.055 1.00 0.00 C ATOM 392 NE1 TRP A 29 5.422 -12.500 -11.937 1.00 0.00 N ATOM 393 CE2 TRP A 29 4.920 -12.021 -13.120 1.00 0.00 C ATOM 394 CE3 TRP A 29 4.486 -9.883 -14.141 1.00 0.00 C ATOM 395 CZ2 TRP A 29 4.432 -12.703 -14.231 1.00 0.00 C ATOM 396 CZ3 TRP A 29 4.009 -10.554 -15.248 1.00 0.00 C ATOM 397 CH2 TRP A 29 3.983 -11.955 -15.284 1.00 0.00 C ATOM 0 H TRP A 29 7.353 -9.265 -9.391 1.00 0.00 H new ATOM 0 HA TRP A 29 7.633 -8.703 -12.229 1.00 0.00 H new ATOM 0 HB2 TRP A 29 5.344 -8.801 -10.243 1.00 0.00 H new ATOM 0 HB3 TRP A 29 5.130 -8.171 -11.864 1.00 0.00 H new ATOM 0 HD1 TRP A 29 6.218 -11.526 -10.157 1.00 0.00 H new ATOM 0 HE1 TRP A 29 5.513 -13.485 -11.688 1.00 0.00 H new ATOM 0 HE3 TRP A 29 4.494 -8.803 -14.115 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 4.409 -13.782 -14.260 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 3.651 -9.992 -16.098 1.00 0.00 H new ATOM 0 HH2 TRP A 29 3.600 -12.454 -16.162 1.00 0.00 H new ATOM 408 N PHE A 30 7.563 -6.245 -12.297 1.00 0.00 N ATOM 409 CA PHE A 30 7.629 -4.790 -12.455 1.00 0.00 C ATOM 410 C PHE A 30 6.712 -4.398 -13.617 1.00 0.00 C ATOM 411 O PHE A 30 6.380 -5.239 -14.455 1.00 0.00 O ATOM 412 CB PHE A 30 9.084 -4.332 -12.773 1.00 0.00 C ATOM 413 CG PHE A 30 10.123 -4.680 -11.712 1.00 0.00 C ATOM 414 CD1 PHE A 30 10.704 -5.945 -11.677 1.00 0.00 C ATOM 415 CD2 PHE A 30 10.528 -3.747 -10.761 1.00 0.00 C ATOM 416 CE1 PHE A 30 11.652 -6.263 -10.726 1.00 0.00 C ATOM 417 CE2 PHE A 30 11.475 -4.072 -9.817 1.00 0.00 C ATOM 418 CZ PHE A 30 12.035 -5.328 -9.796 1.00 0.00 C ATOM 0 H PHE A 30 7.755 -6.747 -13.164 1.00 0.00 H new ATOM 0 HA PHE A 30 7.315 -4.310 -11.528 1.00 0.00 H new ATOM 0 HB2 PHE A 30 9.390 -4.780 -13.718 1.00 0.00 H new ATOM 0 HB3 PHE A 30 9.084 -3.252 -12.917 1.00 0.00 H new ATOM 0 HD1 PHE A 30 10.409 -6.687 -12.404 1.00 0.00 H new ATOM 0 HD2 PHE A 30 10.094 -2.758 -10.764 1.00 0.00 H new ATOM 0 HE1 PHE A 30 12.093 -7.249 -10.713 1.00 0.00 H new ATOM 0 HE2 PHE A 30 11.780 -3.336 -9.088 1.00 0.00 H new ATOM 0 HZ PHE A 30 12.774 -5.578 -9.050 1.00 0.00 H new ATOM 428 N HIS A 31 6.289 -3.128 -13.651 1.00 0.00 N ATOM 429 CA HIS A 31 5.729 -2.524 -14.885 1.00 0.00 C ATOM 430 C HIS A 31 6.886 -2.384 -15.894 1.00 0.00 C ATOM 431 O HIS A 31 8.050 -2.256 -15.496 1.00 0.00 O ATOM 432 CB HIS A 31 5.013 -1.137 -14.632 1.00 0.00 C ATOM 433 CG HIS A 31 4.916 -0.729 -13.189 1.00 0.00 C ATOM 434 ND1 HIS A 31 4.268 -1.468 -12.241 1.00 0.00 N ATOM 435 CD2 HIS A 31 5.607 0.207 -12.516 1.00 0.00 C ATOM 436 CE1 HIS A 31 4.618 -0.987 -11.048 1.00 0.00 C ATOM 437 NE2 HIS A 31 5.469 0.027 -11.154 1.00 0.00 N ATOM 0 H HIS A 31 6.320 -2.497 -12.850 1.00 0.00 H new ATOM 0 HA HIS A 31 4.946 -3.174 -15.276 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.551 -0.362 -15.178 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.007 -1.182 -15.050 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.632 -2.246 -12.414 1.00 0.00 H new ATOM 0 HD2 HIS A 31 6.189 0.991 -12.977 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.253 -1.375 -10.108 1.00 0.00 H new ATOM 445 N GLN A 32 6.567 -2.408 -17.180 1.00 0.00 N ATOM 446 CA GLN A 32 7.552 -2.305 -18.257 1.00 0.00 C ATOM 447 C GLN A 32 8.272 -0.938 -18.187 1.00 0.00 C ATOM 448 O GLN A 32 9.478 -0.836 -18.432 1.00 0.00 O ATOM 449 CB GLN A 32 6.815 -2.493 -19.602 1.00 0.00 C ATOM 450 CG GLN A 32 7.714 -2.894 -20.764 1.00 0.00 C ATOM 451 CD GLN A 32 6.936 -3.139 -22.052 1.00 0.00 C ATOM 452 OE1 GLN A 32 6.478 -4.371 -22.243 1.00 0.00 O flip ATOM 453 NE2 GLN A 32 6.738 -2.236 -22.863 1.00 0.00 N flip ATOM 0 H GLN A 32 5.607 -2.500 -17.513 1.00 0.00 H new ATOM 0 HA GLN A 32 8.316 -3.077 -18.158 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.044 -3.253 -19.476 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.307 -1.563 -19.856 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.453 -2.111 -20.934 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.263 -3.797 -20.498 1.00 0.00 H new ATOM 0 HE21 GLN A 32 7.104 -1.301 -22.685 1.00 0.00 H new ATOM 0 HE22 GLN A 32 6.207 -2.422 -23.714 1.00 0.00 H new ATOM 462 N VAL A 33 7.500 0.093 -17.794 1.00 0.00 N ATOM 463 CA VAL A 33 8.014 1.450 -17.561 1.00 0.00 C ATOM 464 C VAL A 33 8.900 1.520 -16.284 1.00 0.00 C ATOM 465 O VAL A 33 9.815 2.345 -16.212 1.00 0.00 O ATOM 466 CB VAL A 33 6.837 2.492 -17.467 1.00 0.00 C ATOM 467 CG1 VAL A 33 5.997 2.502 -18.772 1.00 0.00 C ATOM 468 CG2 VAL A 33 5.933 2.233 -16.229 1.00 0.00 C ATOM 0 H VAL A 33 6.497 0.004 -17.629 1.00 0.00 H new ATOM 0 HA VAL A 33 8.639 1.707 -18.416 1.00 0.00 H new ATOM 0 HB VAL A 33 7.287 3.477 -17.342 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.191 3.230 -18.680 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.635 2.771 -19.614 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.574 1.512 -18.940 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.134 2.973 -16.201 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.501 1.235 -16.297 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.530 2.309 -15.320 1.00 0.00 H new ATOM 478 N CYS A 34 8.616 0.635 -15.293 1.00 0.00 N ATOM 479 CA CYS A 34 9.356 0.579 -13.991 1.00 0.00 C ATOM 480 C CYS A 34 10.849 0.276 -14.206 1.00 0.00 C ATOM 481 O CYS A 34 11.720 0.867 -13.567 1.00 0.00 O ATOM 482 CB CYS A 34 8.744 -0.506 -13.067 1.00 0.00 C ATOM 483 SG CYS A 34 9.057 -0.317 -11.276 1.00 0.00 S ATOM 0 H CYS A 34 7.872 -0.059 -15.367 1.00 0.00 H new ATOM 0 HA CYS A 34 9.263 1.558 -13.521 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.666 -0.522 -13.226 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.127 -1.477 -13.380 1.00 0.00 H new ATOM 488 N VAL A 35 11.113 -0.654 -15.126 1.00 0.00 N ATOM 489 CA VAL A 35 12.466 -1.125 -15.457 1.00 0.00 C ATOM 490 C VAL A 35 13.034 -0.397 -16.690 1.00 0.00 C ATOM 491 O VAL A 35 14.253 -0.387 -16.898 1.00 0.00 O ATOM 492 CB VAL A 35 12.465 -2.687 -15.672 1.00 0.00 C ATOM 493 CG1 VAL A 35 12.361 -3.425 -14.321 1.00 0.00 C ATOM 494 CG2 VAL A 35 11.315 -3.123 -16.625 1.00 0.00 C ATOM 0 H VAL A 35 10.383 -1.111 -15.673 1.00 0.00 H new ATOM 0 HA VAL A 35 13.119 -0.891 -14.616 1.00 0.00 H new ATOM 0 HB VAL A 35 13.411 -2.959 -16.141 1.00 0.00 H new ATOM 0 HG11 VAL A 35 12.362 -4.501 -14.493 1.00 0.00 H new ATOM 0 HG12 VAL A 35 13.211 -3.157 -13.694 1.00 0.00 H new ATOM 0 HG13 VAL A 35 11.436 -3.139 -13.820 1.00 0.00 H new ATOM 0 HG21 VAL A 35 11.340 -4.205 -16.754 1.00 0.00 H new ATOM 0 HG22 VAL A 35 10.357 -2.831 -16.196 1.00 0.00 H new ATOM 0 HG23 VAL A 35 11.442 -2.639 -17.593 1.00 0.00 H new ATOM 504 N GLY A 36 12.137 0.209 -17.504 1.00 0.00 N ATOM 505 CA GLY A 36 12.534 0.914 -18.736 1.00 0.00 C ATOM 506 C GLY A 36 12.932 -0.031 -19.874 1.00 0.00 C ATOM 507 O GLY A 36 13.546 0.391 -20.861 1.00 0.00 O ATOM 0 H GLY A 36 11.133 0.221 -17.325 1.00 0.00 H new ATOM 0 HA2 GLY A 36 11.709 1.544 -19.068 1.00 0.00 H new ATOM 0 HA3 GLY A 36 13.371 1.576 -18.514 1.00 0.00 H new ATOM 511 N VAL A 37 12.564 -1.313 -19.730 1.00 0.00 N ATOM 512 CA VAL A 37 12.857 -2.364 -20.717 1.00 0.00 C ATOM 513 C VAL A 37 11.849 -2.280 -21.888 1.00 0.00 C ATOM 514 O VAL A 37 10.666 -2.002 -21.668 1.00 0.00 O ATOM 515 CB VAL A 37 12.812 -3.781 -20.024 1.00 0.00 C ATOM 516 CG1 VAL A 37 12.931 -4.932 -21.034 1.00 0.00 C ATOM 517 CG2 VAL A 37 13.917 -3.908 -18.943 1.00 0.00 C ATOM 0 H VAL A 37 12.050 -1.653 -18.917 1.00 0.00 H new ATOM 0 HA VAL A 37 13.859 -2.217 -21.120 1.00 0.00 H new ATOM 0 HB VAL A 37 11.835 -3.861 -19.547 1.00 0.00 H new ATOM 0 HG11 VAL A 37 12.895 -5.885 -20.506 1.00 0.00 H new ATOM 0 HG12 VAL A 37 12.106 -4.879 -21.745 1.00 0.00 H new ATOM 0 HG13 VAL A 37 13.877 -4.850 -21.569 1.00 0.00 H new ATOM 0 HG21 VAL A 37 13.863 -4.894 -18.482 1.00 0.00 H new ATOM 0 HG22 VAL A 37 14.895 -3.777 -19.406 1.00 0.00 H new ATOM 0 HG23 VAL A 37 13.770 -3.142 -18.181 1.00 0.00 H new ATOM 527 N SER A 38 12.342 -2.491 -23.122 1.00 0.00 N ATOM 528 CA SER A 38 11.520 -2.455 -24.351 1.00 0.00 C ATOM 529 C SER A 38 10.515 -3.643 -24.389 1.00 0.00 C ATOM 530 O SER A 38 10.824 -4.705 -23.846 1.00 0.00 O ATOM 531 CB SER A 38 12.456 -2.484 -25.580 1.00 0.00 C ATOM 532 OG SER A 38 13.433 -1.451 -25.506 1.00 0.00 O ATOM 0 H SER A 38 13.326 -2.692 -23.298 1.00 0.00 H new ATOM 0 HA SER A 38 10.933 -1.537 -24.364 1.00 0.00 H new ATOM 0 HB2 SER A 38 12.951 -3.453 -25.641 1.00 0.00 H new ATOM 0 HB3 SER A 38 11.869 -2.368 -26.491 1.00 0.00 H new ATOM 0 HG SER A 38 14.013 -1.493 -26.295 1.00 0.00 H new ATOM 538 N PRO A 39 9.294 -3.468 -25.017 1.00 0.00 N ATOM 539 CA PRO A 39 8.221 -4.508 -25.058 1.00 0.00 C ATOM 540 C PRO A 39 8.696 -5.926 -25.465 1.00 0.00 C ATOM 541 O PRO A 39 8.356 -6.910 -24.781 1.00 0.00 O ATOM 542 CB PRO A 39 7.165 -3.936 -26.055 1.00 0.00 C ATOM 543 CG PRO A 39 7.797 -2.714 -26.668 1.00 0.00 C ATOM 544 CD PRO A 39 8.828 -2.222 -25.681 1.00 0.00 C ATOM 0 HA PRO A 39 7.823 -4.677 -24.057 1.00 0.00 H new ATOM 0 HB2 PRO A 39 6.912 -4.670 -26.820 1.00 0.00 H new ATOM 0 HB3 PRO A 39 6.239 -3.680 -25.540 1.00 0.00 H new ATOM 0 HG2 PRO A 39 8.260 -2.956 -27.625 1.00 0.00 H new ATOM 0 HG3 PRO A 39 7.048 -1.946 -26.862 1.00 0.00 H new ATOM 0 HD2 PRO A 39 9.646 -1.703 -26.180 1.00 0.00 H new ATOM 0 HD3 PRO A 39 8.397 -1.523 -24.965 1.00 0.00 H new ATOM 552 N GLU A 40 9.478 -6.033 -26.565 1.00 0.00 N ATOM 553 CA GLU A 40 10.050 -7.326 -27.004 1.00 0.00 C ATOM 554 C GLU A 40 10.973 -7.898 -25.921 1.00 0.00 C ATOM 555 O GLU A 40 10.826 -9.044 -25.507 1.00 0.00 O ATOM 556 CB GLU A 40 10.842 -7.189 -28.336 1.00 0.00 C ATOM 557 CG GLU A 40 11.542 -8.497 -28.793 1.00 0.00 C ATOM 558 CD GLU A 40 12.358 -8.392 -30.096 1.00 0.00 C ATOM 559 OE1 GLU A 40 12.937 -7.323 -30.367 1.00 0.00 O ATOM 560 OE2 GLU A 40 12.461 -9.392 -30.831 1.00 0.00 O ATOM 0 H GLU A 40 9.726 -5.243 -27.161 1.00 0.00 H new ATOM 0 HA GLU A 40 9.214 -8.005 -27.173 1.00 0.00 H new ATOM 0 HB2 GLU A 40 10.160 -6.861 -29.120 1.00 0.00 H new ATOM 0 HB3 GLU A 40 11.594 -6.408 -28.221 1.00 0.00 H new ATOM 0 HG2 GLU A 40 12.205 -8.831 -27.995 1.00 0.00 H new ATOM 0 HG3 GLU A 40 10.783 -9.269 -28.921 1.00 0.00 H new ATOM 567 N MET A 41 11.888 -7.049 -25.439 1.00 0.00 N ATOM 568 CA MET A 41 12.902 -7.429 -24.440 1.00 0.00 C ATOM 569 C MET A 41 12.243 -7.953 -23.141 1.00 0.00 C ATOM 570 O MET A 41 12.730 -8.900 -22.522 1.00 0.00 O ATOM 571 CB MET A 41 13.817 -6.216 -24.148 1.00 0.00 C ATOM 572 CG MET A 41 14.598 -5.684 -25.358 1.00 0.00 C ATOM 573 SD MET A 41 15.858 -6.829 -25.962 1.00 0.00 S ATOM 574 CE MET A 41 16.984 -6.912 -24.571 1.00 0.00 C ATOM 0 H MET A 41 11.949 -6.073 -25.730 1.00 0.00 H new ATOM 0 HA MET A 41 13.506 -8.242 -24.844 1.00 0.00 H new ATOM 0 HB2 MET A 41 13.206 -5.408 -23.746 1.00 0.00 H new ATOM 0 HB3 MET A 41 14.528 -6.496 -23.370 1.00 0.00 H new ATOM 0 HG2 MET A 41 13.898 -5.467 -26.165 1.00 0.00 H new ATOM 0 HG3 MET A 41 15.074 -4.742 -25.087 1.00 0.00 H new ATOM 0 HE1 MET A 41 17.919 -7.374 -24.887 1.00 0.00 H new ATOM 0 HE2 MET A 41 17.183 -5.905 -24.203 1.00 0.00 H new ATOM 0 HE3 MET A 41 16.536 -7.507 -23.775 1.00 0.00 H new ATOM 584 N ALA A 42 11.097 -7.350 -22.786 1.00 0.00 N ATOM 585 CA ALA A 42 10.334 -7.684 -21.571 1.00 0.00 C ATOM 586 C ALA A 42 9.642 -9.057 -21.688 1.00 0.00 C ATOM 587 O ALA A 42 9.550 -9.806 -20.712 1.00 0.00 O ATOM 588 CB ALA A 42 9.304 -6.573 -21.290 1.00 0.00 C ATOM 0 H ALA A 42 10.669 -6.608 -23.340 1.00 0.00 H new ATOM 0 HA ALA A 42 11.031 -7.751 -20.736 1.00 0.00 H new ATOM 0 HB1 ALA A 42 8.739 -6.820 -20.391 1.00 0.00 H new ATOM 0 HB2 ALA A 42 9.822 -5.625 -21.144 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.621 -6.487 -22.135 1.00 0.00 H new ATOM 594 N GLU A 43 9.161 -9.378 -22.894 1.00 0.00 N ATOM 595 CA GLU A 43 8.394 -10.613 -23.147 1.00 0.00 C ATOM 596 C GLU A 43 9.315 -11.800 -23.532 1.00 0.00 C ATOM 597 O GLU A 43 9.017 -12.959 -23.226 1.00 0.00 O ATOM 598 CB GLU A 43 7.375 -10.332 -24.284 1.00 0.00 C ATOM 599 CG GLU A 43 6.349 -11.457 -24.542 1.00 0.00 C ATOM 600 CD GLU A 43 5.399 -11.157 -25.718 1.00 0.00 C ATOM 601 OE1 GLU A 43 4.546 -10.253 -25.584 1.00 0.00 O ATOM 602 OE2 GLU A 43 5.506 -11.820 -26.777 1.00 0.00 O ATOM 0 H GLU A 43 9.289 -8.795 -23.721 1.00 0.00 H new ATOM 0 HA GLU A 43 7.877 -10.899 -22.231 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.834 -9.416 -24.046 1.00 0.00 H new ATOM 0 HB3 GLU A 43 7.926 -10.147 -25.206 1.00 0.00 H new ATOM 0 HG2 GLU A 43 6.882 -12.386 -24.742 1.00 0.00 H new ATOM 0 HG3 GLU A 43 5.759 -11.616 -23.639 1.00 0.00 H new ATOM 609 N LYS A 44 10.450 -11.482 -24.162 1.00 0.00 N ATOM 610 CA LYS A 44 11.225 -12.433 -24.984 1.00 0.00 C ATOM 611 C LYS A 44 12.713 -12.497 -24.575 1.00 0.00 C ATOM 612 O LYS A 44 13.286 -13.585 -24.458 1.00 0.00 O ATOM 613 CB LYS A 44 11.086 -11.965 -26.450 1.00 0.00 C ATOM 614 CG LYS A 44 11.790 -12.833 -27.487 1.00 0.00 C ATOM 615 CD LYS A 44 11.706 -12.227 -28.897 1.00 0.00 C ATOM 616 CE LYS A 44 12.520 -13.006 -29.921 1.00 0.00 C ATOM 617 NZ LYS A 44 12.479 -12.361 -31.261 1.00 0.00 N ATOM 0 H LYS A 44 10.865 -10.551 -24.119 1.00 0.00 H new ATOM 0 HA LYS A 44 10.837 -13.442 -24.842 1.00 0.00 H new ATOM 0 HB2 LYS A 44 10.026 -11.920 -26.699 1.00 0.00 H new ATOM 0 HB3 LYS A 44 11.475 -10.950 -26.527 1.00 0.00 H new ATOM 0 HG2 LYS A 44 12.836 -12.956 -27.207 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.342 -13.827 -27.492 1.00 0.00 H new ATOM 0 HD2 LYS A 44 10.663 -12.198 -29.214 1.00 0.00 H new ATOM 0 HD3 LYS A 44 12.059 -11.196 -28.867 1.00 0.00 H new ATOM 0 HE2 LYS A 44 13.554 -13.080 -29.584 1.00 0.00 H new ATOM 0 HE3 LYS A 44 12.135 -14.023 -29.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 13.309 -12.657 -31.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 11.612 -12.648 -31.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 12.488 -11.327 -31.149 1.00 0.00 H new ATOM 631 N GLU A 45 13.332 -11.321 -24.364 1.00 0.00 N ATOM 632 CA GLU A 45 14.808 -11.188 -24.232 1.00 0.00 C ATOM 633 C GLU A 45 15.197 -10.767 -22.788 1.00 0.00 C ATOM 634 O GLU A 45 14.576 -11.230 -21.830 1.00 0.00 O ATOM 635 CB GLU A 45 15.308 -10.169 -25.302 1.00 0.00 C ATOM 636 CG GLU A 45 15.010 -10.544 -26.771 1.00 0.00 C ATOM 637 CD GLU A 45 15.747 -11.809 -27.238 1.00 0.00 C ATOM 638 OE1 GLU A 45 16.944 -11.719 -27.579 1.00 0.00 O ATOM 639 OE2 GLU A 45 15.142 -12.896 -27.254 1.00 0.00 O ATOM 0 H GLU A 45 12.832 -10.436 -24.279 1.00 0.00 H new ATOM 0 HA GLU A 45 15.292 -12.148 -24.410 1.00 0.00 H new ATOM 0 HB2 GLU A 45 14.855 -9.200 -25.094 1.00 0.00 H new ATOM 0 HB3 GLU A 45 16.385 -10.049 -25.188 1.00 0.00 H new ATOM 0 HG2 GLU A 45 13.937 -10.693 -26.890 1.00 0.00 H new ATOM 0 HG3 GLU A 45 15.290 -9.710 -27.415 1.00 0.00 H new ATOM 646 N ASP A 46 16.253 -9.931 -22.642 1.00 0.00 N ATOM 647 CA ASP A 46 16.689 -9.389 -21.336 1.00 0.00 C ATOM 648 C ASP A 46 15.670 -8.369 -20.786 1.00 0.00 C ATOM 649 O ASP A 46 15.147 -7.534 -21.521 1.00 0.00 O ATOM 650 CB ASP A 46 18.081 -8.721 -21.479 1.00 0.00 C ATOM 651 CG ASP A 46 18.651 -8.186 -20.149 1.00 0.00 C ATOM 652 OD1 ASP A 46 18.279 -7.070 -19.723 1.00 0.00 O ATOM 653 OD2 ASP A 46 19.476 -8.884 -19.523 1.00 0.00 O ATOM 0 H ASP A 46 16.824 -9.615 -23.426 1.00 0.00 H new ATOM 0 HA ASP A 46 16.754 -10.217 -20.630 1.00 0.00 H new ATOM 0 HB2 ASP A 46 18.780 -9.444 -21.899 1.00 0.00 H new ATOM 0 HB3 ASP A 46 18.008 -7.898 -22.190 1.00 0.00 H new ATOM 658 N TYR A 47 15.449 -8.447 -19.473 1.00 0.00 N ATOM 659 CA TYR A 47 14.545 -7.557 -18.713 1.00 0.00 C ATOM 660 C TYR A 47 15.103 -7.335 -17.291 1.00 0.00 C ATOM 661 O TYR A 47 14.358 -7.074 -16.328 1.00 0.00 O ATOM 662 CB TYR A 47 13.112 -8.161 -18.693 1.00 0.00 C ATOM 663 CG TYR A 47 13.056 -9.696 -18.578 1.00 0.00 C ATOM 664 CD1 TYR A 47 13.662 -10.364 -17.521 1.00 0.00 C ATOM 665 CD2 TYR A 47 12.411 -10.468 -19.543 1.00 0.00 C ATOM 666 CE1 TYR A 47 13.633 -11.744 -17.433 1.00 0.00 C ATOM 667 CE2 TYR A 47 12.370 -11.849 -19.456 1.00 0.00 C ATOM 668 CZ TYR A 47 12.986 -12.481 -18.400 1.00 0.00 C ATOM 669 OH TYR A 47 12.959 -13.857 -18.318 1.00 0.00 O ATOM 0 H TYR A 47 15.902 -9.147 -18.885 1.00 0.00 H new ATOM 0 HA TYR A 47 14.486 -6.582 -19.197 1.00 0.00 H new ATOM 0 HB2 TYR A 47 12.563 -7.728 -17.857 1.00 0.00 H new ATOM 0 HB3 TYR A 47 12.594 -7.860 -19.604 1.00 0.00 H new ATOM 0 HD1 TYR A 47 14.165 -9.795 -16.753 1.00 0.00 H new ATOM 0 HD2 TYR A 47 11.932 -9.977 -20.378 1.00 0.00 H new ATOM 0 HE1 TYR A 47 14.117 -12.243 -16.607 1.00 0.00 H new ATOM 0 HE2 TYR A 47 11.858 -12.426 -20.212 1.00 0.00 H new ATOM 0 HH TYR A 47 12.461 -14.220 -19.080 1.00 0.00 H new ATOM 679 N ILE A 48 16.431 -7.432 -17.193 1.00 0.00 N ATOM 680 CA ILE A 48 17.180 -7.361 -15.938 1.00 0.00 C ATOM 681 C ILE A 48 17.245 -5.891 -15.456 1.00 0.00 C ATOM 682 O ILE A 48 17.742 -5.017 -16.172 1.00 0.00 O ATOM 683 CB ILE A 48 18.617 -8.010 -16.137 1.00 0.00 C ATOM 684 CG1 ILE A 48 18.550 -9.584 -16.061 1.00 0.00 C ATOM 685 CG2 ILE A 48 19.666 -7.468 -15.136 1.00 0.00 C ATOM 686 CD1 ILE A 48 17.615 -10.282 -17.052 1.00 0.00 C ATOM 0 H ILE A 48 17.031 -7.566 -18.007 1.00 0.00 H new ATOM 0 HA ILE A 48 16.676 -7.933 -15.159 1.00 0.00 H new ATOM 0 HB ILE A 48 18.944 -7.719 -17.135 1.00 0.00 H new ATOM 0 HG12 ILE A 48 19.557 -9.975 -16.210 1.00 0.00 H new ATOM 0 HG13 ILE A 48 18.246 -9.863 -15.052 1.00 0.00 H new ATOM 0 HG21 ILE A 48 20.627 -7.948 -15.321 1.00 0.00 H new ATOM 0 HG22 ILE A 48 19.768 -6.390 -15.264 1.00 0.00 H new ATOM 0 HG23 ILE A 48 19.343 -7.684 -14.118 1.00 0.00 H new ATOM 0 HD11 ILE A 48 17.660 -11.360 -16.897 1.00 0.00 H new ATOM 0 HD12 ILE A 48 16.594 -9.935 -16.895 1.00 0.00 H new ATOM 0 HD13 ILE A 48 17.925 -10.049 -18.071 1.00 0.00 H new ATOM 698 N CYS A 49 16.696 -5.644 -14.242 1.00 0.00 N ATOM 699 CA CYS A 49 16.603 -4.292 -13.652 1.00 0.00 C ATOM 700 C CYS A 49 17.954 -3.856 -13.067 1.00 0.00 C ATOM 701 O CYS A 49 18.858 -4.684 -12.881 1.00 0.00 O ATOM 702 CB CYS A 49 15.496 -4.239 -12.562 1.00 0.00 C ATOM 703 SG CYS A 49 15.843 -5.196 -11.043 1.00 0.00 S ATOM 0 H CYS A 49 16.307 -6.376 -13.648 1.00 0.00 H new ATOM 0 HA CYS A 49 16.334 -3.597 -14.448 1.00 0.00 H new ATOM 0 HB2 CYS A 49 15.332 -3.198 -12.285 1.00 0.00 H new ATOM 0 HB3 CYS A 49 14.565 -4.604 -12.996 1.00 0.00 H new ATOM 708 N VAL A 50 18.053 -2.553 -12.750 1.00 0.00 N ATOM 709 CA VAL A 50 19.284 -1.915 -12.244 1.00 0.00 C ATOM 710 C VAL A 50 19.804 -2.576 -10.940 1.00 0.00 C ATOM 711 O VAL A 50 21.013 -2.780 -10.782 1.00 0.00 O ATOM 712 CB VAL A 50 19.065 -0.366 -12.039 1.00 0.00 C ATOM 713 CG1 VAL A 50 18.776 0.320 -13.399 1.00 0.00 C ATOM 714 CG2 VAL A 50 17.934 -0.065 -11.011 1.00 0.00 C ATOM 0 H VAL A 50 17.271 -1.904 -12.839 1.00 0.00 H new ATOM 0 HA VAL A 50 20.054 -2.064 -13.001 1.00 0.00 H new ATOM 0 HB VAL A 50 19.986 0.046 -11.626 1.00 0.00 H new ATOM 0 HG11 VAL A 50 18.627 1.388 -13.243 1.00 0.00 H new ATOM 0 HG12 VAL A 50 19.620 0.166 -14.071 1.00 0.00 H new ATOM 0 HG13 VAL A 50 17.877 -0.111 -13.840 1.00 0.00 H new ATOM 0 HG21 VAL A 50 17.819 1.013 -10.902 1.00 0.00 H new ATOM 0 HG22 VAL A 50 16.997 -0.496 -11.364 1.00 0.00 H new ATOM 0 HG23 VAL A 50 18.193 -0.501 -10.046 1.00 0.00 H new ATOM 724 N ARG A 51 18.866 -2.946 -10.040 1.00 0.00 N ATOM 725 CA ARG A 51 19.151 -3.635 -8.784 1.00 0.00 C ATOM 726 C ARG A 51 19.881 -4.975 -9.060 1.00 0.00 C ATOM 727 O ARG A 51 20.861 -5.326 -8.382 1.00 0.00 O ATOM 728 CB ARG A 51 17.798 -3.841 -8.013 1.00 0.00 C ATOM 729 CG ARG A 51 17.895 -3.741 -6.478 1.00 0.00 C ATOM 730 CD ARG A 51 18.783 -4.827 -5.858 1.00 0.00 C ATOM 731 NE ARG A 51 18.906 -4.716 -4.393 1.00 0.00 N ATOM 732 CZ ARG A 51 20.059 -4.808 -3.709 1.00 0.00 C ATOM 733 NH1 ARG A 51 21.226 -4.866 -4.347 1.00 0.00 N ATOM 734 NH2 ARG A 51 20.045 -4.795 -2.388 1.00 0.00 N ATOM 0 H ARG A 51 17.872 -2.765 -10.180 1.00 0.00 H new ATOM 0 HA ARG A 51 19.818 -3.039 -8.161 1.00 0.00 H new ATOM 0 HB2 ARG A 51 17.081 -3.099 -8.365 1.00 0.00 H new ATOM 0 HB3 ARG A 51 17.396 -4.820 -8.273 1.00 0.00 H new ATOM 0 HG2 ARG A 51 18.288 -2.761 -6.208 1.00 0.00 H new ATOM 0 HG3 ARG A 51 16.894 -3.811 -6.052 1.00 0.00 H new ATOM 0 HD2 ARG A 51 18.375 -5.806 -6.108 1.00 0.00 H new ATOM 0 HD3 ARG A 51 19.776 -4.772 -6.304 1.00 0.00 H new ATOM 0 HE ARG A 51 18.052 -4.557 -3.859 1.00 0.00 H new ATOM 0 HH11 ARG A 51 21.252 -4.841 -5.366 1.00 0.00 H new ATOM 0 HH12 ARG A 51 22.094 -4.936 -3.816 1.00 0.00 H new ATOM 0 HH21 ARG A 51 19.159 -4.715 -1.888 1.00 0.00 H new ATOM 0 HH22 ARG A 51 20.920 -4.865 -1.868 1.00 0.00 H new ATOM 748 N CYS A 52 19.408 -5.686 -10.097 1.00 0.00 N ATOM 749 CA CYS A 52 19.962 -6.981 -10.504 1.00 0.00 C ATOM 750 C CYS A 52 21.411 -6.853 -10.993 1.00 0.00 C ATOM 751 O CYS A 52 22.274 -7.575 -10.516 1.00 0.00 O ATOM 752 CB CYS A 52 19.076 -7.654 -11.571 1.00 0.00 C ATOM 753 SG CYS A 52 17.641 -8.511 -10.894 1.00 0.00 S ATOM 0 H CYS A 52 18.628 -5.375 -10.676 1.00 0.00 H new ATOM 0 HA CYS A 52 19.972 -7.620 -9.621 1.00 0.00 H new ATOM 0 HB2 CYS A 52 18.735 -6.896 -12.277 1.00 0.00 H new ATOM 0 HB3 CYS A 52 19.680 -8.366 -12.134 1.00 0.00 H new ATOM 758 N THR A 53 21.682 -5.903 -11.902 1.00 0.00 N ATOM 759 CA THR A 53 23.011 -5.793 -12.542 1.00 0.00 C ATOM 760 C THR A 53 24.111 -5.384 -11.523 1.00 0.00 C ATOM 761 O THR A 53 25.279 -5.753 -11.691 1.00 0.00 O ATOM 762 CB THR A 53 22.999 -4.819 -13.769 1.00 0.00 C ATOM 763 OG1 THR A 53 24.239 -4.929 -14.493 1.00 0.00 O ATOM 764 CG2 THR A 53 22.776 -3.353 -13.372 1.00 0.00 C ATOM 0 H THR A 53 21.007 -5.203 -12.211 1.00 0.00 H new ATOM 0 HA THR A 53 23.254 -6.787 -12.916 1.00 0.00 H new ATOM 0 HB THR A 53 22.158 -5.118 -14.395 1.00 0.00 H new ATOM 0 HG1 THR A 53 24.225 -4.319 -15.260 1.00 0.00 H new ATOM 0 HG21 THR A 53 22.778 -2.730 -14.266 1.00 0.00 H new ATOM 0 HG22 THR A 53 21.817 -3.256 -12.864 1.00 0.00 H new ATOM 0 HG23 THR A 53 23.575 -3.032 -12.704 1.00 0.00 H new ATOM 772 N VAL A 54 23.714 -4.641 -10.463 1.00 0.00 N ATOM 773 CA VAL A 54 24.623 -4.259 -9.356 1.00 0.00 C ATOM 774 C VAL A 54 24.946 -5.485 -8.463 1.00 0.00 C ATOM 775 O VAL A 54 26.049 -5.604 -7.936 1.00 0.00 O ATOM 776 CB VAL A 54 24.026 -3.072 -8.501 1.00 0.00 C ATOM 777 CG1 VAL A 54 24.960 -2.681 -7.326 1.00 0.00 C ATOM 778 CG2 VAL A 54 23.732 -1.840 -9.401 1.00 0.00 C ATOM 0 H VAL A 54 22.762 -4.292 -10.351 1.00 0.00 H new ATOM 0 HA VAL A 54 25.555 -3.905 -9.797 1.00 0.00 H new ATOM 0 HB VAL A 54 23.087 -3.421 -8.070 1.00 0.00 H new ATOM 0 HG11 VAL A 54 24.513 -1.861 -6.763 1.00 0.00 H new ATOM 0 HG12 VAL A 54 25.097 -3.540 -6.669 1.00 0.00 H new ATOM 0 HG13 VAL A 54 25.927 -2.366 -7.719 1.00 0.00 H new ATOM 0 HG21 VAL A 54 23.322 -1.034 -8.792 1.00 0.00 H new ATOM 0 HG22 VAL A 54 24.656 -1.505 -9.872 1.00 0.00 H new ATOM 0 HG23 VAL A 54 23.012 -2.116 -10.171 1.00 0.00 H new ATOM 788 N LYS A 55 23.972 -6.399 -8.316 1.00 0.00 N ATOM 789 CA LYS A 55 24.173 -7.692 -7.614 1.00 0.00 C ATOM 790 C LYS A 55 25.065 -8.649 -8.457 1.00 0.00 C ATOM 791 O LYS A 55 25.975 -9.297 -7.921 1.00 0.00 O ATOM 792 CB LYS A 55 22.789 -8.342 -7.297 1.00 0.00 C ATOM 793 CG LYS A 55 22.835 -9.831 -6.871 1.00 0.00 C ATOM 794 CD LYS A 55 23.631 -10.089 -5.569 1.00 0.00 C ATOM 795 CE LYS A 55 23.791 -11.592 -5.284 1.00 0.00 C ATOM 796 NZ LYS A 55 24.598 -11.865 -4.069 1.00 0.00 N ATOM 0 H LYS A 55 23.026 -6.270 -8.676 1.00 0.00 H new ATOM 0 HA LYS A 55 24.693 -7.506 -6.674 1.00 0.00 H new ATOM 0 HB2 LYS A 55 22.311 -7.769 -6.502 1.00 0.00 H new ATOM 0 HB3 LYS A 55 22.155 -8.254 -8.179 1.00 0.00 H new ATOM 0 HG2 LYS A 55 21.815 -10.192 -6.739 1.00 0.00 H new ATOM 0 HG3 LYS A 55 23.278 -10.415 -7.677 1.00 0.00 H new ATOM 0 HD2 LYS A 55 24.615 -9.627 -5.648 1.00 0.00 H new ATOM 0 HD3 LYS A 55 23.122 -9.613 -4.731 1.00 0.00 H new ATOM 0 HE2 LYS A 55 22.805 -12.042 -5.168 1.00 0.00 H new ATOM 0 HE3 LYS A 55 24.261 -12.072 -6.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 24.673 -12.892 -3.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 25.549 -11.461 -4.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 24.138 -11.433 -3.242 1.00 0.00 H new ATOM 810 N ASP A 56 24.791 -8.713 -9.770 1.00 0.00 N ATOM 811 CA ASP A 56 25.498 -9.606 -10.722 1.00 0.00 C ATOM 812 C ASP A 56 26.946 -9.154 -10.953 1.00 0.00 C ATOM 813 O ASP A 56 27.817 -9.975 -11.274 1.00 0.00 O ATOM 814 CB ASP A 56 24.736 -9.672 -12.078 1.00 0.00 C ATOM 815 CG ASP A 56 23.501 -10.589 -12.039 1.00 0.00 C ATOM 816 OD1 ASP A 56 22.537 -10.279 -11.315 1.00 0.00 O ATOM 817 OD2 ASP A 56 23.483 -11.631 -12.730 1.00 0.00 O ATOM 0 H ASP A 56 24.068 -8.145 -10.211 1.00 0.00 H new ATOM 0 HA ASP A 56 25.524 -10.601 -10.279 1.00 0.00 H new ATOM 0 HB2 ASP A 56 24.424 -8.667 -12.361 1.00 0.00 H new ATOM 0 HB3 ASP A 56 25.417 -10.024 -12.853 1.00 0.00 H new ATOM 822 N ALA A 57 27.189 -7.846 -10.796 1.00 0.00 N ATOM 823 CA ALA A 57 28.525 -7.244 -10.957 1.00 0.00 C ATOM 824 C ALA A 57 28.684 -6.060 -9.973 1.00 0.00 C ATOM 825 O ALA A 57 28.510 -4.893 -10.361 1.00 0.00 O ATOM 826 CB ALA A 57 28.760 -6.811 -12.426 1.00 0.00 C ATOM 0 H ALA A 57 26.464 -7.171 -10.553 1.00 0.00 H new ATOM 0 HA ALA A 57 29.286 -7.987 -10.720 1.00 0.00 H new ATOM 0 HB1 ALA A 57 29.752 -6.370 -12.521 1.00 0.00 H new ATOM 0 HB2 ALA A 57 28.686 -7.681 -13.078 1.00 0.00 H new ATOM 0 HB3 ALA A 57 28.007 -6.077 -12.714 1.00 0.00 H new ATOM 832 N PRO A 58 28.955 -6.345 -8.654 1.00 0.00 N ATOM 833 CA PRO A 58 29.172 -5.295 -7.640 1.00 0.00 C ATOM 834 C PRO A 58 30.561 -4.650 -7.792 1.00 0.00 C ATOM 835 O PRO A 58 31.541 -5.086 -7.177 1.00 0.00 O ATOM 836 CB PRO A 58 28.985 -6.049 -6.294 1.00 0.00 C ATOM 837 CG PRO A 58 29.385 -7.464 -6.593 1.00 0.00 C ATOM 838 CD PRO A 58 29.047 -7.709 -8.059 1.00 0.00 C ATOM 0 HA PRO A 58 28.485 -4.454 -7.727 1.00 0.00 H new ATOM 0 HB2 PRO A 58 29.607 -5.619 -5.509 1.00 0.00 H new ATOM 0 HB3 PRO A 58 27.953 -5.994 -5.949 1.00 0.00 H new ATOM 0 HG2 PRO A 58 30.449 -7.613 -6.410 1.00 0.00 H new ATOM 0 HG3 PRO A 58 28.850 -8.163 -5.950 1.00 0.00 H new ATOM 0 HD2 PRO A 58 29.817 -8.305 -8.550 1.00 0.00 H new ATOM 0 HD3 PRO A 58 28.108 -8.252 -8.164 1.00 0.00 H new ATOM 846 N SER A 59 30.622 -3.640 -8.686 1.00 0.00 N ATOM 847 CA SER A 59 31.847 -2.878 -9.000 1.00 0.00 C ATOM 848 C SER A 59 32.477 -2.297 -7.719 1.00 0.00 C ATOM 849 O SER A 59 33.648 -2.548 -7.406 1.00 0.00 O ATOM 850 CB SER A 59 31.495 -1.759 -10.010 1.00 0.00 C ATOM 851 OG SER A 59 30.417 -0.950 -9.543 1.00 0.00 O ATOM 0 H SER A 59 29.809 -3.328 -9.217 1.00 0.00 H new ATOM 0 HA SER A 59 32.586 -3.543 -9.446 1.00 0.00 H new ATOM 0 HB2 SER A 59 32.372 -1.134 -10.182 1.00 0.00 H new ATOM 0 HB3 SER A 59 31.228 -2.204 -10.968 1.00 0.00 H new ATOM 0 HG SER A 59 30.221 -0.253 -10.203 1.00 0.00 H new ATOM 857 N ARG A 60 31.663 -1.533 -6.985 1.00 0.00 N ATOM 858 CA ARG A 60 31.991 -1.017 -5.649 1.00 0.00 C ATOM 859 C ARG A 60 30.918 -1.517 -4.665 1.00 0.00 C ATOM 860 O ARG A 60 29.784 -1.811 -5.074 1.00 0.00 O ATOM 861 CB ARG A 60 32.056 0.533 -5.665 1.00 0.00 C ATOM 862 CG ARG A 60 33.085 1.124 -6.657 1.00 0.00 C ATOM 863 CD ARG A 60 33.152 2.662 -6.601 1.00 0.00 C ATOM 864 NE ARG A 60 33.628 3.143 -5.290 1.00 0.00 N ATOM 865 CZ ARG A 60 33.081 4.136 -4.566 1.00 0.00 C ATOM 866 NH1 ARG A 60 31.994 4.777 -4.992 1.00 0.00 N ATOM 867 NH2 ARG A 60 33.629 4.473 -3.414 1.00 0.00 N ATOM 0 H ARG A 60 30.738 -1.249 -7.308 1.00 0.00 H new ATOM 0 HA ARG A 60 32.971 -1.377 -5.336 1.00 0.00 H new ATOM 0 HB2 ARG A 60 31.068 0.922 -5.911 1.00 0.00 H new ATOM 0 HB3 ARG A 60 32.296 0.884 -4.661 1.00 0.00 H new ATOM 0 HG2 ARG A 60 34.071 0.714 -6.438 1.00 0.00 H new ATOM 0 HG3 ARG A 60 32.827 0.813 -7.669 1.00 0.00 H new ATOM 0 HD2 ARG A 60 33.817 3.025 -7.385 1.00 0.00 H new ATOM 0 HD3 ARG A 60 32.164 3.076 -6.803 1.00 0.00 H new ATOM 0 HE ARG A 60 34.447 2.680 -4.896 1.00 0.00 H new ATOM 0 HH11 ARG A 60 31.564 4.517 -5.880 1.00 0.00 H new ATOM 0 HH12 ARG A 60 31.592 5.528 -4.431 1.00 0.00 H new ATOM 0 HH21 ARG A 60 34.459 3.982 -3.081 1.00 0.00 H new ATOM 0 HH22 ARG A 60 33.223 5.224 -2.857 1.00 0.00 H new ATOM 881 N LYS A 61 31.275 -1.618 -3.378 1.00 0.00 N ATOM 882 CA LYS A 61 30.394 -2.188 -2.343 1.00 0.00 C ATOM 883 C LYS A 61 29.649 -1.050 -1.600 1.00 0.00 C ATOM 884 O LYS A 61 30.313 -0.236 -0.920 1.00 0.00 O ATOM 885 CB LYS A 61 31.215 -3.078 -1.361 1.00 0.00 C ATOM 886 CG LYS A 61 32.114 -4.140 -2.052 1.00 0.00 C ATOM 887 CD LYS A 61 31.369 -5.063 -3.064 1.00 0.00 C ATOM 888 CE LYS A 61 30.430 -6.108 -2.415 1.00 0.00 C ATOM 889 NZ LYS A 61 29.259 -5.532 -1.701 1.00 0.00 N ATOM 890 OXT LYS A 61 28.402 -0.964 -1.716 1.00 0.00 O ATOM 0 H LYS A 61 32.180 -1.309 -3.023 1.00 0.00 H new ATOM 0 HA LYS A 61 29.647 -2.826 -2.815 1.00 0.00 H new ATOM 0 HB2 LYS A 61 31.843 -2.434 -0.746 1.00 0.00 H new ATOM 0 HB3 LYS A 61 30.525 -3.587 -0.688 1.00 0.00 H new ATOM 0 HG2 LYS A 61 32.922 -3.628 -2.574 1.00 0.00 H new ATOM 0 HG3 LYS A 61 32.574 -4.762 -1.284 1.00 0.00 H new ATOM 0 HD2 LYS A 61 30.784 -4.440 -3.741 1.00 0.00 H new ATOM 0 HD3 LYS A 61 32.108 -5.586 -3.671 1.00 0.00 H new ATOM 0 HE2 LYS A 61 30.069 -6.784 -3.191 1.00 0.00 H new ATOM 0 HE3 LYS A 61 31.007 -6.709 -1.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 28.463 -6.200 -1.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 29.511 -5.356 -0.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 28.983 -4.637 -2.152 1.00 0.00 H new TER 904 LYS A 61 HETATM 905 ZN ZN A 101 7.169 0.116 -9.915 1.00 0.00 ZN HETATM 906 ZN ZN A 102 15.584 -7.524 -11.175 1.00 0.00 ZN