USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 432 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 Set 1.1: A 23 ASN : amide:sc= -4.12! C(o=-3!,f=-5.2!) USER MOD Set 1.2: A 47 THR OG1 : rot 68:sc= 1.15 USER MOD Set 2.1: A 32 GLN : amide:sc= 0.979 K(o=2.2,f=-2.8!) USER MOD Set 2.2: A 41 THR OG1 : rot 122:sc= 1.21 USER MOD Single : A 1 GLY N :NH3+ -115:sc= 0.122 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -0.349 X(o=-0.35,f=-0.1) USER MOD Single : A 4 MET CE :methyl -130:sc= 0 (180deg=-0.0287) USER MOD Single : A 6 GLN : amide:sc= -0.101 X(o=-0.1,f=-0.38) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.09 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0246 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.256 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl 173:sc= 0 (180deg=-0.0411) USER MOD Single : A 33 THR OG1 : rot 64:sc= 1.2 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ -151:sc= -0.834 (180deg=-3.16!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 HIS : no HD1:sc= -0.178 X(o=-0.18,f=-0.48) USER MOD Single : A 52 THR OG1 : rot -151:sc= -4.03! USER MOD Single : A 55 SER OG : rot -83:sc= -3.13! USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.795 -7.131 -14.684 1.00 0.00 N ATOM 2 CA GLY A 1 9.514 -6.387 -14.516 1.00 0.00 C ATOM 3 C GLY A 1 9.723 -4.919 -14.892 1.00 0.00 C ATOM 4 O GLY A 1 10.837 -4.444 -14.988 1.00 0.00 O ATOM 0 H1 GLY A 1 10.690 -7.837 -15.440 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.553 -6.465 -14.936 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.037 -7.611 -13.794 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.740 -6.828 -15.145 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.169 -6.464 -13.485 1.00 0.00 H new ATOM 10 N SER A 2 8.658 -4.194 -15.103 1.00 0.00 N ATOM 11 CA SER A 2 8.795 -2.754 -15.470 1.00 0.00 C ATOM 12 C SER A 2 8.058 -1.878 -14.452 1.00 0.00 C ATOM 13 O SER A 2 6.879 -2.043 -14.215 1.00 0.00 O ATOM 14 CB SER A 2 8.149 -2.634 -16.849 1.00 0.00 C ATOM 15 OG SER A 2 8.046 -1.260 -17.202 1.00 0.00 O ATOM 0 H SER A 2 7.699 -4.536 -15.037 1.00 0.00 H new ATOM 0 HA SER A 2 9.834 -2.426 -15.478 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.744 -3.168 -17.590 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.161 -3.095 -16.842 1.00 0.00 H new ATOM 0 HG SER A 2 7.633 -1.180 -18.087 1.00 0.00 H new ATOM 21 N HIS A 3 8.747 -0.950 -13.847 1.00 0.00 N ATOM 22 CA HIS A 3 8.086 -0.069 -12.842 1.00 0.00 C ATOM 23 C HIS A 3 8.124 1.392 -13.303 1.00 0.00 C ATOM 24 O HIS A 3 9.142 2.051 -13.224 1.00 0.00 O ATOM 25 CB HIS A 3 8.903 -0.248 -11.564 1.00 0.00 C ATOM 26 CG HIS A 3 7.999 -0.133 -10.367 1.00 0.00 C ATOM 27 ND1 HIS A 3 8.445 -0.385 -9.079 1.00 0.00 N ATOM 28 CD2 HIS A 3 6.675 0.207 -10.246 1.00 0.00 C ATOM 29 CE1 HIS A 3 7.405 -0.194 -8.246 1.00 0.00 C ATOM 30 NE2 HIS A 3 6.302 0.168 -8.906 1.00 0.00 N ATOM 0 H HIS A 3 9.737 -0.763 -14.004 1.00 0.00 H new ATOM 0 HA HIS A 3 7.037 -0.326 -12.697 1.00 0.00 H new ATOM 0 HB2 HIS A 3 9.395 -1.220 -11.568 1.00 0.00 H new ATOM 0 HB3 HIS A 3 9.688 0.507 -11.513 1.00 0.00 H new ATOM 0 HD2 HIS A 3 6.022 0.466 -11.066 1.00 0.00 H new ATOM 0 HE1 HIS A 3 7.456 -0.318 -7.174 1.00 0.00 H new ATOM 0 HE2 HIS A 3 5.383 0.372 -8.512 1.00 0.00 H new ATOM 38 N MET A 4 7.022 1.904 -13.779 1.00 0.00 N ATOM 39 CA MET A 4 6.996 3.322 -14.238 1.00 0.00 C ATOM 40 C MET A 4 5.692 3.993 -13.800 1.00 0.00 C ATOM 41 O MET A 4 5.697 4.993 -13.109 1.00 0.00 O ATOM 42 CB MET A 4 7.077 3.248 -15.764 1.00 0.00 C ATOM 43 CG MET A 4 8.512 2.933 -16.184 1.00 0.00 C ATOM 44 SD MET A 4 8.847 3.682 -17.798 1.00 0.00 S ATOM 45 CE MET A 4 7.878 2.522 -18.793 1.00 0.00 C ATOM 0 H MET A 4 6.139 1.402 -13.870 1.00 0.00 H new ATOM 0 HA MET A 4 7.813 3.908 -13.817 1.00 0.00 H new ATOM 0 HB2 MET A 4 6.400 2.479 -16.138 1.00 0.00 H new ATOM 0 HB3 MET A 4 6.758 4.194 -16.202 1.00 0.00 H new ATOM 0 HG2 MET A 4 9.212 3.316 -15.441 1.00 0.00 H new ATOM 0 HG3 MET A 4 8.659 1.854 -16.234 1.00 0.00 H new ATOM 0 HE1 MET A 4 8.485 2.158 -19.622 1.00 0.00 H new ATOM 0 HE2 MET A 4 7.569 1.680 -18.173 1.00 0.00 H new ATOM 0 HE3 MET A 4 6.995 3.028 -19.184 1.00 0.00 H new ATOM 55 N GLU A 5 4.574 3.449 -14.193 1.00 0.00 N ATOM 56 CA GLU A 5 3.268 4.051 -13.797 1.00 0.00 C ATOM 57 C GLU A 5 2.325 2.961 -13.284 1.00 0.00 C ATOM 58 O GLU A 5 2.621 1.785 -13.358 1.00 0.00 O ATOM 59 CB GLU A 5 2.716 4.677 -15.078 1.00 0.00 C ATOM 60 CG GLU A 5 2.670 6.199 -14.925 1.00 0.00 C ATOM 61 CD GLU A 5 3.566 6.845 -15.984 1.00 0.00 C ATOM 62 OE1 GLU A 5 3.356 6.573 -17.154 1.00 0.00 O ATOM 63 OE2 GLU A 5 4.445 7.600 -15.607 1.00 0.00 O ATOM 0 H GLU A 5 4.507 2.612 -14.772 1.00 0.00 H new ATOM 0 HA GLU A 5 3.374 4.786 -12.999 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.343 4.405 -15.927 1.00 0.00 H new ATOM 0 HB3 GLU A 5 1.717 4.291 -15.283 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.646 6.555 -15.033 1.00 0.00 H new ATOM 0 HG3 GLU A 5 3.003 6.485 -13.927 1.00 0.00 H new ATOM 70 N GLN A 6 1.189 3.339 -12.765 1.00 0.00 N ATOM 71 CA GLN A 6 0.233 2.316 -12.250 1.00 0.00 C ATOM 72 C GLN A 6 -1.040 2.994 -11.739 1.00 0.00 C ATOM 73 O GLN A 6 -1.163 3.308 -10.572 1.00 0.00 O ATOM 74 CB GLN A 6 0.973 1.625 -11.105 1.00 0.00 C ATOM 75 CG GLN A 6 1.362 0.207 -11.531 1.00 0.00 C ATOM 76 CD GLN A 6 0.436 -0.803 -10.854 1.00 0.00 C ATOM 77 OE1 GLN A 6 0.226 -0.747 -9.659 1.00 0.00 O ATOM 78 NE2 GLN A 6 -0.132 -1.733 -11.573 1.00 0.00 N ATOM 0 H GLN A 6 0.882 4.307 -12.675 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.073 1.609 -13.021 1.00 0.00 H new ATOM 0 HB2 GLN A 6 1.864 2.193 -10.838 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.340 1.589 -10.218 1.00 0.00 H new ATOM 0 HG2 GLN A 6 1.293 0.110 -12.614 1.00 0.00 H new ATOM 0 HG3 GLN A 6 2.398 0.006 -11.258 1.00 0.00 H new ATOM 0 HE21 GLN A 6 0.044 -1.781 -12.577 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -0.752 -2.412 -11.131 1.00 0.00 H new ATOM 87 N ASP A 7 -1.989 3.223 -12.605 1.00 0.00 N ATOM 88 CA ASP A 7 -3.254 3.880 -12.167 1.00 0.00 C ATOM 89 C ASP A 7 -2.939 5.152 -11.375 1.00 0.00 C ATOM 90 O ASP A 7 -2.904 5.147 -10.161 1.00 0.00 O ATOM 91 CB ASP A 7 -3.943 2.847 -11.276 1.00 0.00 C ATOM 92 CG ASP A 7 -4.535 1.736 -12.146 1.00 0.00 C ATOM 93 OD1 ASP A 7 -3.762 0.987 -12.722 1.00 0.00 O ATOM 94 OD2 ASP A 7 -5.749 1.653 -12.223 1.00 0.00 O ATOM 0 H ASP A 7 -1.944 2.984 -13.596 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.882 4.178 -13.007 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.228 2.427 -10.568 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -4.730 3.323 -10.690 1.00 0.00 H new ATOM 99 N LEU A 8 -2.704 6.241 -12.056 1.00 0.00 N ATOM 100 CA LEU A 8 -2.385 7.512 -11.345 1.00 0.00 C ATOM 101 C LEU A 8 -3.601 8.442 -11.343 1.00 0.00 C ATOM 102 O LEU A 8 -3.660 9.400 -10.598 1.00 0.00 O ATOM 103 CB LEU A 8 -1.238 8.130 -12.144 1.00 0.00 C ATOM 104 CG LEU A 8 -0.444 9.083 -11.250 1.00 0.00 C ATOM 105 CD1 LEU A 8 0.694 8.316 -10.575 1.00 0.00 C ATOM 106 CD2 LEU A 8 0.139 10.213 -12.101 1.00 0.00 C ATOM 0 H LEU A 8 -2.719 6.305 -13.074 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.116 7.346 -10.302 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.585 7.346 -12.527 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.631 8.668 -13.007 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.103 9.503 -10.490 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.261 8.994 -9.937 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.280 7.509 -9.970 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.353 7.898 -11.336 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.705 10.893 -11.464 1.00 0.00 H new ATOM 0 HD22 LEU A 8 0.798 9.793 -12.861 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.671 10.759 -12.585 1.00 0.00 H new ATOM 118 N LYS A 9 -4.571 8.169 -12.171 1.00 0.00 N ATOM 119 CA LYS A 9 -5.779 9.040 -12.215 1.00 0.00 C ATOM 120 C LYS A 9 -7.013 8.257 -11.758 1.00 0.00 C ATOM 121 O LYS A 9 -7.912 8.798 -11.146 1.00 0.00 O ATOM 122 CB LYS A 9 -5.917 9.451 -13.681 1.00 0.00 C ATOM 123 CG LYS A 9 -6.823 10.680 -13.783 1.00 0.00 C ATOM 124 CD LYS A 9 -6.079 11.803 -14.509 1.00 0.00 C ATOM 125 CE LYS A 9 -7.060 12.577 -15.392 1.00 0.00 C ATOM 126 NZ LYS A 9 -6.657 12.255 -16.789 1.00 0.00 N ATOM 0 H LYS A 9 -4.580 7.381 -12.819 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.690 9.904 -11.556 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.936 9.673 -14.101 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.334 8.629 -14.263 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.737 10.428 -14.321 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.120 11.010 -12.787 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.617 12.474 -13.785 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.275 11.388 -15.117 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.089 12.274 -15.198 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.002 13.649 -15.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.285 12.750 -17.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.675 12.561 -16.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.729 11.229 -16.943 1.00 0.00 H new ATOM 140 N THR A 10 -7.064 6.985 -12.049 1.00 0.00 N ATOM 141 CA THR A 10 -8.241 6.173 -11.629 1.00 0.00 C ATOM 142 C THR A 10 -8.002 5.567 -10.246 1.00 0.00 C ATOM 143 O THR A 10 -7.032 5.874 -9.588 1.00 0.00 O ATOM 144 CB THR A 10 -8.358 5.070 -12.681 1.00 0.00 C ATOM 145 OG1 THR A 10 -7.057 4.632 -13.050 1.00 0.00 O ATOM 146 CG2 THR A 10 -9.088 5.613 -13.911 1.00 0.00 C ATOM 0 H THR A 10 -6.343 6.474 -12.558 1.00 0.00 H new ATOM 0 HA THR A 10 -9.149 6.772 -11.561 1.00 0.00 H new ATOM 0 HB THR A 10 -8.920 4.231 -12.271 1.00 0.00 H new ATOM 0 HG1 THR A 10 -7.129 3.923 -13.723 1.00 0.00 H new ATOM 0 HG21 THR A 10 -9.171 4.827 -14.661 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.085 5.948 -13.624 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.529 6.452 -14.325 1.00 0.00 H new ATOM 154 N LEU A 11 -8.888 4.708 -9.812 1.00 0.00 N ATOM 155 CA LEU A 11 -8.749 4.055 -8.471 1.00 0.00 C ATOM 156 C LEU A 11 -9.184 5.025 -7.355 1.00 0.00 C ATOM 157 O LEU A 11 -8.826 6.186 -7.374 1.00 0.00 O ATOM 158 CB LEU A 11 -7.265 3.642 -8.354 1.00 0.00 C ATOM 159 CG LEU A 11 -6.467 4.598 -7.459 1.00 0.00 C ATOM 160 CD1 LEU A 11 -6.551 4.130 -6.005 1.00 0.00 C ATOM 161 CD2 LEU A 11 -5.004 4.593 -7.914 1.00 0.00 C ATOM 0 H LEU A 11 -9.716 4.426 -10.337 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.391 3.180 -8.366 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.202 2.631 -7.951 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.817 3.618 -9.347 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.877 5.605 -7.534 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.983 4.811 -5.370 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.593 4.120 -5.686 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.136 3.125 -5.922 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.425 5.269 -7.285 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.600 3.584 -7.830 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.945 4.922 -8.951 1.00 0.00 H new ATOM 173 N PRO A 12 -9.960 4.520 -6.420 1.00 0.00 N ATOM 174 CA PRO A 12 -10.449 5.361 -5.303 1.00 0.00 C ATOM 175 C PRO A 12 -9.273 5.836 -4.448 1.00 0.00 C ATOM 176 O PRO A 12 -8.237 5.205 -4.398 1.00 0.00 O ATOM 177 CB PRO A 12 -11.345 4.397 -4.518 1.00 0.00 C ATOM 178 CG PRO A 12 -11.330 3.026 -5.219 1.00 0.00 C ATOM 179 CD PRO A 12 -10.388 3.100 -6.428 1.00 0.00 C ATOM 0 HA PRO A 12 -10.972 6.262 -5.625 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.989 4.301 -3.492 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.363 4.784 -4.467 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.997 2.252 -4.528 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.336 2.755 -5.540 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.542 2.421 -6.324 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.897 2.835 -7.355 1.00 0.00 H new ATOM 187 N THR A 13 -9.420 6.943 -3.779 1.00 0.00 N ATOM 188 CA THR A 13 -8.302 7.447 -2.936 1.00 0.00 C ATOM 189 C THR A 13 -8.671 7.369 -1.456 1.00 0.00 C ATOM 190 O THR A 13 -9.828 7.279 -1.094 1.00 0.00 O ATOM 191 CB THR A 13 -8.113 8.904 -3.358 1.00 0.00 C ATOM 192 OG1 THR A 13 -9.382 9.535 -3.451 1.00 0.00 O ATOM 193 CG2 THR A 13 -7.412 8.959 -4.715 1.00 0.00 C ATOM 0 H THR A 13 -10.262 7.519 -3.779 1.00 0.00 H new ATOM 0 HA THR A 13 -7.394 6.859 -3.068 1.00 0.00 H new ATOM 0 HB THR A 13 -7.503 9.421 -2.618 1.00 0.00 H new ATOM 0 HG1 THR A 13 -9.264 10.470 -3.720 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.278 9.999 -5.014 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.438 8.475 -4.641 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.019 8.443 -5.459 1.00 0.00 H new ATOM 201 N THR A 14 -7.693 7.413 -0.599 1.00 0.00 N ATOM 202 CA THR A 14 -7.973 7.357 0.861 1.00 0.00 C ATOM 203 C THR A 14 -7.308 8.549 1.544 1.00 0.00 C ATOM 204 O THR A 14 -6.390 9.143 1.014 1.00 0.00 O ATOM 205 CB THR A 14 -7.351 6.046 1.340 1.00 0.00 C ATOM 206 OG1 THR A 14 -7.701 5.825 2.700 1.00 0.00 O ATOM 207 CG2 THR A 14 -5.831 6.126 1.207 1.00 0.00 C ATOM 0 H THR A 14 -6.706 7.486 -0.848 1.00 0.00 H new ATOM 0 HA THR A 14 -9.038 7.398 1.089 1.00 0.00 H new ATOM 0 HB THR A 14 -7.724 5.221 0.733 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.304 4.983 3.007 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.386 5.191 1.548 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.565 6.294 0.163 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.455 6.950 1.814 1.00 0.00 H new ATOM 215 N LYS A 15 -7.757 8.911 2.710 1.00 0.00 N ATOM 216 CA LYS A 15 -7.136 10.071 3.403 1.00 0.00 C ATOM 217 C LYS A 15 -5.871 9.629 4.138 1.00 0.00 C ATOM 218 O LYS A 15 -5.917 8.891 5.103 1.00 0.00 O ATOM 219 CB LYS A 15 -8.194 10.567 4.391 1.00 0.00 C ATOM 220 CG LYS A 15 -9.329 11.253 3.627 1.00 0.00 C ATOM 221 CD LYS A 15 -8.773 12.442 2.840 1.00 0.00 C ATOM 222 CE LYS A 15 -9.930 13.255 2.254 1.00 0.00 C ATOM 223 NZ LYS A 15 -10.308 14.216 3.328 1.00 0.00 N ATOM 0 H LYS A 15 -8.522 8.458 3.211 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.840 10.856 2.707 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.586 9.731 4.970 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.746 11.264 5.100 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.804 10.545 2.948 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.097 11.592 4.323 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.167 13.071 3.492 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.121 12.089 2.041 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.626 13.777 1.347 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.769 12.612 1.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.097 14.810 3.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.599 13.691 4.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.492 14.819 3.557 1.00 0.00 H new ATOM 237 N ILE A 16 -4.742 10.086 3.682 1.00 0.00 N ATOM 238 CA ILE A 16 -3.453 9.720 4.330 1.00 0.00 C ATOM 239 C ILE A 16 -2.442 10.830 4.053 1.00 0.00 C ATOM 240 O ILE A 16 -2.709 11.732 3.288 1.00 0.00 O ATOM 241 CB ILE A 16 -3.030 8.403 3.672 1.00 0.00 C ATOM 242 CG1 ILE A 16 -1.964 7.723 4.529 1.00 0.00 C ATOM 243 CG2 ILE A 16 -2.458 8.672 2.278 1.00 0.00 C ATOM 244 CD1 ILE A 16 -2.017 6.214 4.295 1.00 0.00 C ATOM 0 H ILE A 16 -4.655 10.706 2.877 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.528 9.603 5.411 1.00 0.00 H new ATOM 0 HB ILE A 16 -3.902 7.755 3.584 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.976 8.108 4.275 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.131 7.946 5.583 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.160 7.729 1.819 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.216 9.153 1.660 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.590 9.325 2.361 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.258 5.724 4.905 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.002 5.837 4.571 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.829 6.002 3.242 1.00 0.00 H new ATOM 256 N THR A 17 -1.292 10.793 4.656 1.00 0.00 N ATOM 257 CA THR A 17 -0.315 11.883 4.390 1.00 0.00 C ATOM 258 C THR A 17 0.846 11.385 3.532 1.00 0.00 C ATOM 259 O THR A 17 1.055 10.201 3.365 1.00 0.00 O ATOM 260 CB THR A 17 0.178 12.344 5.756 1.00 0.00 C ATOM 261 OG1 THR A 17 -0.723 11.900 6.761 1.00 0.00 O ATOM 262 CG2 THR A 17 0.245 13.870 5.758 1.00 0.00 C ATOM 0 H THR A 17 -0.988 10.071 5.310 1.00 0.00 H new ATOM 0 HA THR A 17 -0.776 12.700 3.835 1.00 0.00 H new ATOM 0 HB THR A 17 1.165 11.929 5.959 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.405 12.195 7.639 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.596 14.217 6.730 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.933 14.205 4.982 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.747 14.278 5.564 1.00 0.00 H new ATOM 270 N CYS A 18 1.589 12.297 2.970 1.00 0.00 N ATOM 271 CA CYS A 18 2.732 11.911 2.098 1.00 0.00 C ATOM 272 C CYS A 18 4.065 12.354 2.721 1.00 0.00 C ATOM 273 O CYS A 18 4.313 13.536 2.857 1.00 0.00 O ATOM 274 CB CYS A 18 2.472 12.675 0.808 1.00 0.00 C ATOM 275 SG CYS A 18 3.850 12.436 -0.339 1.00 0.00 S ATOM 0 H CYS A 18 1.452 13.302 3.079 1.00 0.00 H new ATOM 0 HA CYS A 18 2.805 10.833 1.951 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.544 12.330 0.352 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.346 13.736 1.023 1.00 0.00 H new ATOM 280 N PRO A 19 4.888 11.396 3.079 1.00 0.00 N ATOM 281 CA PRO A 19 6.207 11.706 3.688 1.00 0.00 C ATOM 282 C PRO A 19 7.143 12.388 2.676 1.00 0.00 C ATOM 283 O PRO A 19 8.266 12.726 2.997 1.00 0.00 O ATOM 284 CB PRO A 19 6.738 10.316 4.058 1.00 0.00 C ATOM 285 CG PRO A 19 5.701 9.259 3.634 1.00 0.00 C ATOM 286 CD PRO A 19 4.548 9.963 2.910 1.00 0.00 C ATOM 0 HA PRO A 19 6.139 12.392 4.532 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.690 10.131 3.561 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.922 10.255 5.131 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.162 8.519 2.980 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.328 8.724 4.507 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.496 9.680 1.859 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.582 9.720 3.353 1.00 0.00 H new ATOM 294 N LYS A 20 6.706 12.579 1.459 1.00 0.00 N ATOM 295 CA LYS A 20 7.592 13.223 0.443 1.00 0.00 C ATOM 296 C LYS A 20 7.271 14.714 0.295 1.00 0.00 C ATOM 297 O LYS A 20 8.057 15.564 0.668 1.00 0.00 O ATOM 298 CB LYS A 20 7.294 12.484 -0.862 1.00 0.00 C ATOM 299 CG LYS A 20 8.602 12.211 -1.606 1.00 0.00 C ATOM 300 CD LYS A 20 8.457 12.638 -3.067 1.00 0.00 C ATOM 301 CE LYS A 20 9.337 13.860 -3.332 1.00 0.00 C ATOM 302 NZ LYS A 20 9.141 14.169 -4.775 1.00 0.00 N ATOM 0 H LYS A 20 5.778 12.318 1.125 1.00 0.00 H new ATOM 0 HA LYS A 20 8.642 13.161 0.727 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.781 11.546 -0.652 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.627 13.080 -1.485 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.420 12.756 -1.136 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.851 11.151 -1.549 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.745 11.819 -3.726 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.415 12.872 -3.287 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.043 14.702 -2.705 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.383 13.648 -3.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.714 14.998 -5.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.435 13.352 -5.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.137 14.373 -4.953 1.00 0.00 H new ATOM 316 N CYS A 21 6.135 15.044 -0.257 1.00 0.00 N ATOM 317 CA CYS A 21 5.792 16.486 -0.435 1.00 0.00 C ATOM 318 C CYS A 21 4.898 16.982 0.709 1.00 0.00 C ATOM 319 O CYS A 21 4.687 18.167 0.870 1.00 0.00 O ATOM 320 CB CYS A 21 5.069 16.568 -1.784 1.00 0.00 C ATOM 321 SG CYS A 21 3.383 15.935 -1.629 1.00 0.00 S ATOM 0 H CYS A 21 5.433 14.383 -0.591 1.00 0.00 H new ATOM 0 HA CYS A 21 6.679 17.120 -0.419 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.047 17.601 -2.131 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.614 15.992 -2.532 1.00 0.00 H new ATOM 326 N GLY A 22 4.383 16.091 1.514 1.00 0.00 N ATOM 327 CA GLY A 22 3.522 16.529 2.653 1.00 0.00 C ATOM 328 C GLY A 22 2.050 16.550 2.234 1.00 0.00 C ATOM 329 O GLY A 22 1.215 17.114 2.911 1.00 0.00 O ATOM 0 H GLY A 22 4.520 15.083 1.434 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.656 15.854 3.499 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.826 17.521 2.986 1.00 0.00 H new ATOM 333 N ASN A 23 1.725 15.940 1.131 1.00 0.00 N ATOM 334 CA ASN A 23 0.303 15.927 0.679 1.00 0.00 C ATOM 335 C ASN A 23 -0.604 15.466 1.824 1.00 0.00 C ATOM 336 O ASN A 23 -0.140 15.117 2.891 1.00 0.00 O ATOM 337 CB ASN A 23 0.259 14.925 -0.474 1.00 0.00 C ATOM 338 CG ASN A 23 -1.102 15.007 -1.167 1.00 0.00 C ATOM 339 OD1 ASN A 23 -1.731 13.998 -1.414 1.00 0.00 O ATOM 340 ND2 ASN A 23 -1.584 16.175 -1.493 1.00 0.00 N ATOM 0 H ASN A 23 2.380 15.450 0.522 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.043 16.914 0.371 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.056 15.139 -1.187 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.429 13.915 -0.100 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.490 16.241 -1.956 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.054 17.021 -1.285 1.00 0.00 H new ATOM 347 N ASP A 24 -1.892 15.462 1.613 1.00 0.00 N ATOM 348 CA ASP A 24 -2.819 15.021 2.696 1.00 0.00 C ATOM 349 C ASP A 24 -3.668 13.836 2.225 1.00 0.00 C ATOM 350 O ASP A 24 -4.475 13.306 2.964 1.00 0.00 O ATOM 351 CB ASP A 24 -3.703 16.237 2.982 1.00 0.00 C ATOM 352 CG ASP A 24 -3.238 16.915 4.274 1.00 0.00 C ATOM 353 OD1 ASP A 24 -2.330 16.393 4.901 1.00 0.00 O ATOM 354 OD2 ASP A 24 -3.797 17.945 4.613 1.00 0.00 O ATOM 0 H ASP A 24 -2.342 15.744 0.742 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.283 14.689 3.585 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.652 16.940 2.151 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.744 15.929 3.075 1.00 0.00 H new ATOM 359 N THR A 25 -3.488 13.406 1.007 1.00 0.00 N ATOM 360 CA THR A 25 -4.285 12.247 0.508 1.00 0.00 C ATOM 361 C THR A 25 -3.464 11.414 -0.478 1.00 0.00 C ATOM 362 O THR A 25 -2.413 11.821 -0.929 1.00 0.00 O ATOM 363 CB THR A 25 -5.492 12.852 -0.202 1.00 0.00 C ATOM 364 OG1 THR A 25 -6.121 13.798 0.651 1.00 0.00 O ATOM 365 CG2 THR A 25 -6.479 11.739 -0.556 1.00 0.00 C ATOM 0 H THR A 25 -2.828 13.803 0.338 1.00 0.00 H new ATOM 0 HA THR A 25 -4.579 11.586 1.323 1.00 0.00 H new ATOM 0 HB THR A 25 -5.167 13.353 -1.114 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.895 14.187 0.193 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.343 12.167 -1.064 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.993 11.017 -1.213 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.805 11.238 0.356 1.00 0.00 H new ATOM 373 N ALA A 26 -3.942 10.247 -0.812 1.00 0.00 N ATOM 374 CA ALA A 26 -3.191 9.378 -1.770 1.00 0.00 C ATOM 375 C ALA A 26 -4.107 8.298 -2.359 1.00 0.00 C ATOM 376 O ALA A 26 -5.080 7.898 -1.750 1.00 0.00 O ATOM 377 CB ALA A 26 -2.093 8.734 -0.921 1.00 0.00 C ATOM 0 H ALA A 26 -4.818 9.856 -0.465 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.794 9.943 -2.613 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.489 8.076 -1.546 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.459 9.512 -0.495 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.547 8.155 -0.117 1.00 0.00 H new ATOM 383 N TYR A 27 -3.780 7.788 -3.521 1.00 0.00 N ATOM 384 CA TYR A 27 -4.612 6.699 -4.113 1.00 0.00 C ATOM 385 C TYR A 27 -4.238 5.399 -3.409 1.00 0.00 C ATOM 386 O TYR A 27 -3.104 5.214 -3.016 1.00 0.00 O ATOM 387 CB TYR A 27 -4.222 6.623 -5.588 1.00 0.00 C ATOM 388 CG TYR A 27 -4.270 7.990 -6.225 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.476 8.486 -6.737 1.00 0.00 C ATOM 390 CD2 TYR A 27 -3.105 8.755 -6.316 1.00 0.00 C ATOM 391 CE1 TYR A 27 -5.511 9.750 -7.339 1.00 0.00 C ATOM 392 CE2 TYR A 27 -3.136 10.015 -6.917 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.340 10.515 -7.429 1.00 0.00 C ATOM 394 OH TYR A 27 -4.372 11.760 -8.025 1.00 0.00 O ATOM 0 H TYR A 27 -2.978 8.077 -4.081 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.682 6.874 -4.004 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.219 6.208 -5.683 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.898 5.948 -6.113 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.377 7.895 -6.668 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.177 8.371 -5.920 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.440 10.135 -7.734 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.233 10.603 -6.987 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.476 12.156 -8.003 1.00 0.00 H new ATOM 404 N TRP A 28 -5.158 4.500 -3.216 1.00 0.00 N ATOM 405 CA TRP A 28 -4.782 3.250 -2.504 1.00 0.00 C ATOM 406 C TRP A 28 -5.355 2.003 -3.169 1.00 0.00 C ATOM 407 O TRP A 28 -6.445 1.996 -3.703 1.00 0.00 O ATOM 408 CB TRP A 28 -5.374 3.392 -1.109 1.00 0.00 C ATOM 409 CG TRP A 28 -6.863 3.308 -1.199 1.00 0.00 C ATOM 410 CD1 TRP A 28 -7.691 4.356 -1.412 1.00 0.00 C ATOM 411 CD2 TRP A 28 -7.712 2.129 -1.095 1.00 0.00 C ATOM 412 NE1 TRP A 28 -8.996 3.896 -1.440 1.00 0.00 N ATOM 413 CE2 TRP A 28 -9.060 2.529 -1.251 1.00 0.00 C ATOM 414 CE3 TRP A 28 -7.445 0.765 -0.882 1.00 0.00 C ATOM 415 CZ2 TRP A 28 -10.107 1.608 -1.197 1.00 0.00 C ATOM 416 CZ3 TRP A 28 -8.495 -0.165 -0.827 1.00 0.00 C ATOM 417 CH2 TRP A 28 -9.824 0.256 -0.985 1.00 0.00 C ATOM 0 H TRP A 28 -6.132 4.571 -3.512 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.699 3.126 -2.506 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.992 2.607 -0.457 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.077 4.344 -0.670 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.384 5.384 -1.539 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.811 4.493 -1.583 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.425 0.431 -0.760 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -11.128 1.938 -1.318 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.279 -1.210 -0.662 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -10.628 -0.464 -0.943 1.00 0.00 H new ATOM 428 N TRP A 29 -4.618 0.938 -3.089 1.00 0.00 N ATOM 429 CA TRP A 29 -5.071 -0.358 -3.654 1.00 0.00 C ATOM 430 C TRP A 29 -4.261 -1.465 -2.984 1.00 0.00 C ATOM 431 O TRP A 29 -3.314 -1.196 -2.272 1.00 0.00 O ATOM 432 CB TRP A 29 -4.794 -0.281 -5.155 1.00 0.00 C ATOM 433 CG TRP A 29 -3.330 -0.120 -5.398 1.00 0.00 C ATOM 434 CD1 TRP A 29 -2.489 -1.120 -5.740 1.00 0.00 C ATOM 435 CD2 TRP A 29 -2.526 1.091 -5.333 1.00 0.00 C ATOM 436 NE1 TRP A 29 -1.216 -0.599 -5.895 1.00 0.00 N ATOM 437 CE2 TRP A 29 -1.189 0.763 -5.653 1.00 0.00 C ATOM 438 CE3 TRP A 29 -2.826 2.430 -5.030 1.00 0.00 C ATOM 439 CZ2 TRP A 29 -0.184 1.729 -5.673 1.00 0.00 C ATOM 440 CZ3 TRP A 29 -1.817 3.406 -5.048 1.00 0.00 C ATOM 441 CH2 TRP A 29 -0.499 3.058 -5.370 1.00 0.00 C ATOM 0 H TRP A 29 -3.700 0.910 -2.646 1.00 0.00 H new ATOM 0 HA TRP A 29 -6.128 -0.564 -3.485 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -5.155 -1.185 -5.646 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.337 0.558 -5.591 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -2.765 -2.156 -5.871 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -0.399 -1.151 -6.155 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.839 2.710 -4.782 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 0.830 1.453 -5.921 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.059 4.432 -4.812 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.272 3.814 -5.384 1.00 0.00 H new ATOM 452 N GLU A 30 -4.615 -2.698 -3.174 1.00 0.00 N ATOM 453 CA GLU A 30 -3.841 -3.779 -2.507 1.00 0.00 C ATOM 454 C GLU A 30 -2.936 -4.490 -3.518 1.00 0.00 C ATOM 455 O GLU A 30 -3.174 -4.459 -4.709 1.00 0.00 O ATOM 456 CB GLU A 30 -4.892 -4.741 -1.951 1.00 0.00 C ATOM 457 CG GLU A 30 -5.815 -5.203 -3.081 1.00 0.00 C ATOM 458 CD GLU A 30 -7.210 -4.613 -2.870 1.00 0.00 C ATOM 459 OE1 GLU A 30 -7.349 -3.408 -3.001 1.00 0.00 O ATOM 460 OE2 GLU A 30 -8.117 -5.377 -2.579 1.00 0.00 O ATOM 0 H GLU A 30 -5.396 -3.006 -3.754 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.191 -3.393 -1.722 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.405 -5.601 -1.491 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.473 -4.249 -1.171 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.416 -4.886 -4.044 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.868 -6.292 -3.101 1.00 0.00 H new ATOM 467 N MET A 31 -1.900 -5.131 -3.050 1.00 0.00 N ATOM 468 CA MET A 31 -0.981 -5.844 -3.983 1.00 0.00 C ATOM 469 C MET A 31 -0.709 -7.262 -3.471 1.00 0.00 C ATOM 470 O MET A 31 0.126 -7.972 -3.997 1.00 0.00 O ATOM 471 CB MET A 31 0.306 -5.017 -3.981 1.00 0.00 C ATOM 472 CG MET A 31 0.233 -3.955 -5.080 1.00 0.00 C ATOM 473 SD MET A 31 1.355 -4.404 -6.428 1.00 0.00 S ATOM 474 CE MET A 31 2.112 -2.774 -6.644 1.00 0.00 C ATOM 0 H MET A 31 -1.650 -5.192 -2.063 1.00 0.00 H new ATOM 0 HA MET A 31 -1.400 -5.941 -4.984 1.00 0.00 H new ATOM 0 HB2 MET A 31 0.444 -4.542 -3.010 1.00 0.00 H new ATOM 0 HB3 MET A 31 1.167 -5.665 -4.144 1.00 0.00 H new ATOM 0 HG2 MET A 31 -0.788 -3.873 -5.454 1.00 0.00 H new ATOM 0 HG3 MET A 31 0.504 -2.979 -4.676 1.00 0.00 H new ATOM 0 HE1 MET A 31 2.936 -2.847 -7.354 1.00 0.00 H new ATOM 0 HE2 MET A 31 1.367 -2.074 -7.023 1.00 0.00 H new ATOM 0 HE3 MET A 31 2.489 -2.418 -5.685 1.00 0.00 H new ATOM 484 N GLN A 32 -1.405 -7.677 -2.449 1.00 0.00 N ATOM 485 CA GLN A 32 -1.185 -9.048 -1.904 1.00 0.00 C ATOM 486 C GLN A 32 -2.483 -9.593 -1.301 1.00 0.00 C ATOM 487 O GLN A 32 -2.638 -9.666 -0.098 1.00 0.00 O ATOM 488 CB GLN A 32 -0.121 -8.876 -0.819 1.00 0.00 C ATOM 489 CG GLN A 32 1.204 -9.469 -1.303 1.00 0.00 C ATOM 490 CD GLN A 32 2.184 -9.553 -0.130 1.00 0.00 C ATOM 491 OE1 GLN A 32 1.966 -8.949 0.902 1.00 0.00 O ATOM 492 NE2 GLN A 32 3.261 -10.281 -0.245 1.00 0.00 N ATOM 0 H GLN A 32 -2.116 -7.127 -1.967 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.873 -9.753 -2.674 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.006 -7.819 -0.584 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.439 -9.371 0.099 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.039 -10.461 -1.724 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.623 -8.851 -2.097 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.444 -10.788 -1.111 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.920 -10.343 0.531 1.00 0.00 H new ATOM 501 N THR A 33 -3.417 -9.977 -2.127 1.00 0.00 N ATOM 502 CA THR A 33 -4.704 -10.517 -1.601 1.00 0.00 C ATOM 503 C THR A 33 -5.069 -11.815 -2.327 1.00 0.00 C ATOM 504 O THR A 33 -5.872 -11.824 -3.240 1.00 0.00 O ATOM 505 CB THR A 33 -5.738 -9.429 -1.893 1.00 0.00 C ATOM 506 OG1 THR A 33 -6.006 -9.394 -3.288 1.00 0.00 O ATOM 507 CG2 THR A 33 -5.193 -8.074 -1.440 1.00 0.00 C ATOM 0 H THR A 33 -3.345 -9.940 -3.144 1.00 0.00 H new ATOM 0 HA THR A 33 -4.650 -10.753 -0.538 1.00 0.00 H new ATOM 0 HB THR A 33 -6.660 -9.647 -1.353 1.00 0.00 H new ATOM 0 HG1 THR A 33 -6.412 -10.242 -3.565 1.00 0.00 H new ATOM 0 HG21 THR A 33 -5.929 -7.298 -1.648 1.00 0.00 H new ATOM 0 HG22 THR A 33 -4.989 -8.103 -0.370 1.00 0.00 H new ATOM 0 HG23 THR A 33 -4.272 -7.854 -1.979 1.00 0.00 H new ATOM 515 N ARG A 34 -4.483 -12.913 -1.930 1.00 0.00 N ATOM 516 CA ARG A 34 -4.795 -14.210 -2.599 1.00 0.00 C ATOM 517 C ARG A 34 -5.781 -15.023 -1.753 1.00 0.00 C ATOM 518 O ARG A 34 -6.928 -15.194 -2.116 1.00 0.00 O ATOM 519 CB ARG A 34 -3.452 -14.935 -2.701 1.00 0.00 C ATOM 520 CG ARG A 34 -2.851 -14.710 -4.091 1.00 0.00 C ATOM 521 CD ARG A 34 -3.657 -15.490 -5.132 1.00 0.00 C ATOM 522 NE ARG A 34 -3.235 -16.908 -4.961 1.00 0.00 N ATOM 523 CZ ARG A 34 -2.152 -17.342 -5.546 1.00 0.00 C ATOM 524 NH1 ARG A 34 -2.005 -17.201 -6.834 1.00 0.00 N ATOM 525 NH2 ARG A 34 -1.216 -17.919 -4.843 1.00 0.00 N ATOM 0 H ARG A 34 -3.802 -12.968 -1.172 1.00 0.00 H new ATOM 0 HA ARG A 34 -5.259 -14.068 -3.575 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -2.770 -14.567 -1.935 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -3.588 -16.001 -2.521 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.857 -13.647 -4.333 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.810 -15.034 -4.105 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -4.729 -15.375 -4.969 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -3.448 -15.135 -6.141 1.00 0.00 H new ATOM 0 HE ARG A 34 -3.792 -17.540 -4.387 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -2.737 -16.751 -7.385 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.158 -17.540 -7.291 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -1.331 -18.031 -3.836 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.370 -18.258 -5.301 1.00 0.00 H new ATOM 539 N ALA A 35 -5.344 -15.529 -0.631 1.00 0.00 N ATOM 540 CA ALA A 35 -6.261 -16.332 0.230 1.00 0.00 C ATOM 541 C ALA A 35 -7.039 -15.418 1.181 1.00 0.00 C ATOM 542 O ALA A 35 -8.210 -15.624 1.434 1.00 0.00 O ATOM 543 CB ALA A 35 -5.345 -17.270 1.017 1.00 0.00 C ATOM 0 H ALA A 35 -4.395 -15.422 -0.274 1.00 0.00 H new ATOM 0 HA ALA A 35 -7.000 -16.879 -0.356 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -5.946 -17.897 1.676 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -4.789 -17.901 0.324 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.647 -16.682 1.612 1.00 0.00 H new ATOM 549 N GLY A 36 -6.399 -14.415 1.715 1.00 0.00 N ATOM 550 CA GLY A 36 -7.104 -13.494 2.650 1.00 0.00 C ATOM 551 C GLY A 36 -6.709 -13.827 4.089 1.00 0.00 C ATOM 552 O GLY A 36 -6.954 -13.063 5.004 1.00 0.00 O ATOM 0 H GLY A 36 -5.418 -14.193 1.544 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -6.847 -12.460 2.421 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -8.183 -13.589 2.527 1.00 0.00 H new ATOM 556 N ASP A 37 -6.097 -14.961 4.299 1.00 0.00 N ATOM 557 CA ASP A 37 -5.683 -15.343 5.680 1.00 0.00 C ATOM 558 C ASP A 37 -4.261 -14.848 5.957 1.00 0.00 C ATOM 559 O ASP A 37 -3.849 -14.712 7.092 1.00 0.00 O ATOM 560 CB ASP A 37 -5.733 -16.872 5.700 1.00 0.00 C ATOM 561 CG ASP A 37 -6.619 -17.338 6.856 1.00 0.00 C ATOM 562 OD1 ASP A 37 -7.823 -17.387 6.670 1.00 0.00 O ATOM 563 OD2 ASP A 37 -6.078 -17.636 7.908 1.00 0.00 O ATOM 0 H ASP A 37 -5.866 -15.640 3.574 1.00 0.00 H new ATOM 0 HA ASP A 37 -6.327 -14.906 6.443 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -6.124 -17.246 4.754 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -4.728 -17.278 5.812 1.00 0.00 H new ATOM 568 N GLU A 38 -3.511 -14.576 4.926 1.00 0.00 N ATOM 569 CA GLU A 38 -2.117 -14.086 5.121 1.00 0.00 C ATOM 570 C GLU A 38 -2.102 -12.551 5.143 1.00 0.00 C ATOM 571 O GLU A 38 -3.054 -11.923 4.723 1.00 0.00 O ATOM 572 CB GLU A 38 -1.343 -14.618 3.913 1.00 0.00 C ATOM 573 CG GLU A 38 -1.719 -13.810 2.667 1.00 0.00 C ATOM 574 CD GLU A 38 -1.025 -14.407 1.441 1.00 0.00 C ATOM 575 OE1 GLU A 38 0.103 -14.024 1.179 1.00 0.00 O ATOM 576 OE2 GLU A 38 -1.635 -15.235 0.786 1.00 0.00 O ATOM 0 H GLU A 38 -3.804 -14.672 3.954 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.681 -14.422 6.062 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.271 -14.547 4.095 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -1.571 -15.673 3.758 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -2.800 -13.820 2.527 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.424 -12.768 2.794 1.00 0.00 H new ATOM 583 N PRO A 39 -1.024 -11.993 5.633 1.00 0.00 N ATOM 584 CA PRO A 39 -0.900 -10.519 5.703 1.00 0.00 C ATOM 585 C PRO A 39 -1.006 -9.908 4.304 1.00 0.00 C ATOM 586 O PRO A 39 -0.304 -10.294 3.391 1.00 0.00 O ATOM 587 CB PRO A 39 0.502 -10.325 6.287 1.00 0.00 C ATOM 588 CG PRO A 39 1.132 -11.709 6.532 1.00 0.00 C ATOM 589 CD PRO A 39 0.118 -12.792 6.136 1.00 0.00 C ATOM 0 HA PRO A 39 -1.679 -10.039 6.296 1.00 0.00 H new ATOM 0 HB2 PRO A 39 1.120 -9.745 5.601 1.00 0.00 H new ATOM 0 HB3 PRO A 39 0.448 -9.764 7.220 1.00 0.00 H new ATOM 0 HG2 PRO A 39 2.046 -11.816 5.948 1.00 0.00 H new ATOM 0 HG3 PRO A 39 1.409 -11.817 7.581 1.00 0.00 H new ATOM 0 HD2 PRO A 39 0.515 -13.459 5.371 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -0.165 -13.414 6.986 1.00 0.00 H new ATOM 597 N SER A 40 -1.882 -8.959 4.130 1.00 0.00 N ATOM 598 CA SER A 40 -2.037 -8.323 2.792 1.00 0.00 C ATOM 599 C SER A 40 -1.214 -7.035 2.722 1.00 0.00 C ATOM 600 O SER A 40 -0.577 -6.642 3.679 1.00 0.00 O ATOM 601 CB SER A 40 -3.527 -8.012 2.671 1.00 0.00 C ATOM 602 OG SER A 40 -3.890 -7.064 3.666 1.00 0.00 O ATOM 0 H SER A 40 -2.498 -8.596 4.857 1.00 0.00 H new ATOM 0 HA SER A 40 -1.689 -8.968 1.985 1.00 0.00 H new ATOM 0 HB2 SER A 40 -3.749 -7.619 1.679 1.00 0.00 H new ATOM 0 HB3 SER A 40 -4.112 -8.924 2.790 1.00 0.00 H new ATOM 0 HG SER A 40 -4.846 -6.860 3.591 1.00 0.00 H new ATOM 608 N THR A 41 -1.221 -6.375 1.597 1.00 0.00 N ATOM 609 CA THR A 41 -0.440 -5.113 1.470 1.00 0.00 C ATOM 610 C THR A 41 -1.248 -4.061 0.704 1.00 0.00 C ATOM 611 O THR A 41 -2.108 -4.382 -0.092 1.00 0.00 O ATOM 612 CB THR A 41 0.814 -5.500 0.685 1.00 0.00 C ATOM 613 OG1 THR A 41 1.502 -6.533 1.377 1.00 0.00 O ATOM 614 CG2 THR A 41 1.728 -4.281 0.545 1.00 0.00 C ATOM 0 H THR A 41 -1.733 -6.655 0.761 1.00 0.00 H new ATOM 0 HA THR A 41 -0.198 -4.681 2.441 1.00 0.00 H new ATOM 0 HB THR A 41 0.529 -5.852 -0.306 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.587 -7.317 0.795 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.621 -4.558 -0.015 1.00 0.00 H new ATOM 0 HG22 THR A 41 1.199 -3.489 0.015 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.016 -3.926 1.535 1.00 0.00 H new ATOM 622 N ILE A 42 -0.976 -2.808 0.938 1.00 0.00 N ATOM 623 CA ILE A 42 -1.722 -1.733 0.224 1.00 0.00 C ATOM 624 C ILE A 42 -0.774 -0.583 -0.117 1.00 0.00 C ATOM 625 O ILE A 42 -0.134 -0.017 0.747 1.00 0.00 O ATOM 626 CB ILE A 42 -2.799 -1.268 1.209 1.00 0.00 C ATOM 627 CG1 ILE A 42 -3.970 -2.250 1.186 1.00 0.00 C ATOM 628 CG2 ILE A 42 -3.301 0.127 0.814 1.00 0.00 C ATOM 629 CD1 ILE A 42 -3.810 -3.263 2.322 1.00 0.00 C ATOM 0 H ILE A 42 -0.267 -2.480 1.595 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.157 -2.082 -0.713 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.372 -1.228 2.211 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -4.912 -1.712 1.294 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.007 -2.766 0.227 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -4.067 0.451 1.519 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.469 0.832 0.832 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -3.724 0.091 -0.190 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -4.645 -3.963 2.305 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -2.876 -3.809 2.193 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -3.795 -2.739 3.278 1.00 0.00 H new ATOM 641 N PHE A 43 -0.683 -0.224 -1.365 1.00 0.00 N ATOM 642 CA PHE A 43 0.218 0.897 -1.744 1.00 0.00 C ATOM 643 C PHE A 43 -0.571 2.208 -1.750 1.00 0.00 C ATOM 644 O PHE A 43 -1.693 2.268 -2.215 1.00 0.00 O ATOM 645 CB PHE A 43 0.724 0.545 -3.142 1.00 0.00 C ATOM 646 CG PHE A 43 1.814 -0.494 -3.030 1.00 0.00 C ATOM 647 CD1 PHE A 43 1.493 -1.806 -2.662 1.00 0.00 C ATOM 648 CD2 PHE A 43 3.145 -0.146 -3.291 1.00 0.00 C ATOM 649 CE1 PHE A 43 2.503 -2.770 -2.554 1.00 0.00 C ATOM 650 CE2 PHE A 43 4.155 -1.110 -3.184 1.00 0.00 C ATOM 651 CZ PHE A 43 3.833 -2.422 -2.816 1.00 0.00 C ATOM 0 H PHE A 43 -1.191 -0.656 -2.137 1.00 0.00 H new ATOM 0 HA PHE A 43 1.046 1.030 -1.048 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -0.095 0.165 -3.753 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.105 1.437 -3.639 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.466 -2.075 -2.461 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.393 0.866 -3.575 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.256 -3.782 -2.269 1.00 0.00 H new ATOM 0 HE2 PHE A 43 5.182 -0.842 -3.385 1.00 0.00 H new ATOM 0 HZ PHE A 43 4.612 -3.166 -2.734 1.00 0.00 H new ATOM 661 N TYR A 44 -0.001 3.252 -1.215 1.00 0.00 N ATOM 662 CA TYR A 44 -0.724 4.554 -1.163 1.00 0.00 C ATOM 663 C TYR A 44 -0.015 5.609 -2.012 1.00 0.00 C ATOM 664 O TYR A 44 1.016 6.119 -1.630 1.00 0.00 O ATOM 665 CB TYR A 44 -0.647 4.973 0.295 1.00 0.00 C ATOM 666 CG TYR A 44 -1.651 4.221 1.123 1.00 0.00 C ATOM 667 CD1 TYR A 44 -2.976 4.094 0.696 1.00 0.00 C ATOM 668 CD2 TYR A 44 -1.253 3.674 2.344 1.00 0.00 C ATOM 669 CE1 TYR A 44 -3.901 3.414 1.497 1.00 0.00 C ATOM 670 CE2 TYR A 44 -2.176 3.000 3.147 1.00 0.00 C ATOM 671 CZ TYR A 44 -3.503 2.869 2.724 1.00 0.00 C ATOM 672 OH TYR A 44 -4.418 2.205 3.514 1.00 0.00 O ATOM 0 H TYR A 44 0.936 3.260 -0.811 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.743 4.460 -1.540 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.357 4.789 0.678 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.829 6.044 0.380 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.285 4.519 -0.248 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.228 3.772 2.669 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.924 3.309 1.168 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.866 2.581 4.093 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.977 1.888 4.330 1.00 0.00 H new ATOM 682 N LYS A 45 -0.563 5.961 -3.139 1.00 0.00 N ATOM 683 CA LYS A 45 0.092 7.007 -3.983 1.00 0.00 C ATOM 684 C LYS A 45 -0.464 8.395 -3.654 1.00 0.00 C ATOM 685 O LYS A 45 -1.590 8.718 -3.968 1.00 0.00 O ATOM 686 CB LYS A 45 -0.221 6.634 -5.434 1.00 0.00 C ATOM 687 CG LYS A 45 1.062 6.219 -6.149 1.00 0.00 C ATOM 688 CD LYS A 45 0.875 6.366 -7.660 1.00 0.00 C ATOM 689 CE LYS A 45 2.244 6.482 -8.336 1.00 0.00 C ATOM 690 NZ LYS A 45 2.947 7.569 -7.599 1.00 0.00 N ATOM 0 H LYS A 45 -1.430 5.576 -3.514 1.00 0.00 H new ATOM 0 HA LYS A 45 1.166 7.046 -3.803 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -0.944 5.819 -5.462 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.676 7.481 -5.947 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.894 6.837 -5.813 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.311 5.187 -5.901 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.334 5.506 -8.055 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.274 7.249 -7.878 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.795 5.544 -8.275 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.143 6.724 -9.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.619 8.042 -8.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 2.251 8.261 -7.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 3.462 7.164 -6.791 1.00 0.00 H new ATOM 704 N CYS A 46 0.325 9.222 -3.025 1.00 0.00 N ATOM 705 CA CYS A 46 -0.144 10.594 -2.681 1.00 0.00 C ATOM 706 C CYS A 46 -0.748 11.259 -3.923 1.00 0.00 C ATOM 707 O CYS A 46 -0.444 10.903 -5.044 1.00 0.00 O ATOM 708 CB CYS A 46 1.128 11.309 -2.194 1.00 0.00 C ATOM 709 SG CYS A 46 1.146 13.057 -2.682 1.00 0.00 S ATOM 0 H CYS A 46 1.278 9.006 -2.733 1.00 0.00 H new ATOM 0 HA CYS A 46 -0.927 10.617 -1.923 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.195 11.234 -1.109 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.006 10.808 -2.603 1.00 0.00 H new ATOM 715 N THR A 47 -1.605 12.221 -3.725 1.00 0.00 N ATOM 716 CA THR A 47 -2.236 12.912 -4.888 1.00 0.00 C ATOM 717 C THR A 47 -1.621 14.300 -5.082 1.00 0.00 C ATOM 718 O THR A 47 -2.308 15.302 -5.056 1.00 0.00 O ATOM 719 CB THR A 47 -3.719 13.030 -4.524 1.00 0.00 C ATOM 720 OG1 THR A 47 -3.890 14.078 -3.581 1.00 0.00 O ATOM 721 CG2 THR A 47 -4.208 11.712 -3.920 1.00 0.00 C ATOM 0 H THR A 47 -1.897 12.560 -2.808 1.00 0.00 H new ATOM 0 HA THR A 47 -2.086 12.367 -5.820 1.00 0.00 H new ATOM 0 HB THR A 47 -4.297 13.249 -5.422 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.703 14.939 -4.011 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.263 11.799 -3.662 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.077 10.909 -4.645 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.632 11.488 -3.022 1.00 0.00 H new ATOM 729 N LYS A 48 -0.333 14.369 -5.279 1.00 0.00 N ATOM 730 CA LYS A 48 0.319 15.696 -5.476 1.00 0.00 C ATOM 731 C LYS A 48 1.684 15.526 -6.146 1.00 0.00 C ATOM 732 O LYS A 48 1.895 15.951 -7.263 1.00 0.00 O ATOM 733 CB LYS A 48 0.483 16.270 -4.069 1.00 0.00 C ATOM 734 CG LYS A 48 1.160 17.639 -4.154 1.00 0.00 C ATOM 735 CD LYS A 48 0.114 18.707 -4.473 1.00 0.00 C ATOM 736 CE LYS A 48 0.783 19.878 -5.198 1.00 0.00 C ATOM 737 NZ LYS A 48 0.151 21.097 -4.622 1.00 0.00 N ATOM 0 H LYS A 48 0.295 13.566 -5.312 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.269 16.350 -6.119 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.490 16.363 -3.587 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.080 15.594 -3.456 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.655 17.870 -3.211 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.931 17.628 -4.925 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.675 18.284 -5.095 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.357 19.056 -3.554 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.861 19.878 -5.037 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.622 19.820 -6.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.558 21.943 -5.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.874 21.072 -4.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 0.327 21.128 -3.597 1.00 0.00 H new ATOM 751 N CYS A 49 2.615 14.911 -5.468 1.00 0.00 N ATOM 752 CA CYS A 49 3.968 14.720 -6.066 1.00 0.00 C ATOM 753 C CYS A 49 4.039 13.382 -6.805 1.00 0.00 C ATOM 754 O CYS A 49 4.843 13.196 -7.695 1.00 0.00 O ATOM 755 CB CYS A 49 4.934 14.733 -4.883 1.00 0.00 C ATOM 756 SG CYS A 49 4.713 13.225 -3.909 1.00 0.00 S ATOM 0 H CYS A 49 2.498 14.533 -4.528 1.00 0.00 H new ATOM 0 HA CYS A 49 4.208 15.495 -6.794 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.962 14.801 -5.240 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.753 15.610 -4.262 1.00 0.00 H new ATOM 762 N GLY A 50 3.199 12.454 -6.445 1.00 0.00 N ATOM 763 CA GLY A 50 3.214 11.132 -7.128 1.00 0.00 C ATOM 764 C GLY A 50 4.174 10.184 -6.406 1.00 0.00 C ATOM 765 O GLY A 50 5.125 9.695 -6.983 1.00 0.00 O ATOM 0 H GLY A 50 2.502 12.554 -5.707 1.00 0.00 H new ATOM 0 HA2 GLY A 50 2.210 10.708 -7.140 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.521 11.253 -8.167 1.00 0.00 H new ATOM 769 N HIS A 51 3.928 9.905 -5.156 1.00 0.00 N ATOM 770 CA HIS A 51 4.822 8.973 -4.414 1.00 0.00 C ATOM 771 C HIS A 51 3.968 7.894 -3.759 1.00 0.00 C ATOM 772 O HIS A 51 2.887 8.166 -3.277 1.00 0.00 O ATOM 773 CB HIS A 51 5.512 9.828 -3.352 1.00 0.00 C ATOM 774 CG HIS A 51 6.187 8.928 -2.355 1.00 0.00 C ATOM 775 ND1 HIS A 51 7.028 7.896 -2.741 1.00 0.00 N ATOM 776 CD2 HIS A 51 6.150 8.887 -0.982 1.00 0.00 C ATOM 777 CE1 HIS A 51 7.459 7.284 -1.624 1.00 0.00 C ATOM 778 NE2 HIS A 51 6.955 7.848 -0.524 1.00 0.00 N ATOM 0 H HIS A 51 3.148 10.281 -4.617 1.00 0.00 H new ATOM 0 HA HIS A 51 5.551 8.482 -5.058 1.00 0.00 H new ATOM 0 HB2 HIS A 51 6.244 10.488 -3.818 1.00 0.00 H new ATOM 0 HB3 HIS A 51 4.783 10.464 -2.850 1.00 0.00 H new ATOM 0 HD2 HIS A 51 5.583 9.558 -0.354 1.00 0.00 H new ATOM 0 HE1 HIS A 51 8.131 6.439 -1.618 1.00 0.00 H new ATOM 0 HE2 HIS A 51 7.124 7.576 0.444 1.00 0.00 H new ATOM 786 N THR A 52 4.418 6.673 -3.739 1.00 0.00 N ATOM 787 CA THR A 52 3.578 5.622 -3.111 1.00 0.00 C ATOM 788 C THR A 52 4.396 4.728 -2.177 1.00 0.00 C ATOM 789 O THR A 52 5.510 4.341 -2.472 1.00 0.00 O ATOM 790 CB THR A 52 2.971 4.834 -4.282 1.00 0.00 C ATOM 791 OG1 THR A 52 1.618 4.533 -3.976 1.00 0.00 O ATOM 792 CG2 THR A 52 3.731 3.527 -4.529 1.00 0.00 C ATOM 0 H THR A 52 5.311 6.362 -4.121 1.00 0.00 H new ATOM 0 HA THR A 52 2.801 6.051 -2.478 1.00 0.00 H new ATOM 0 HB THR A 52 3.039 5.444 -5.183 1.00 0.00 H new ATOM 0 HG1 THR A 52 1.360 3.699 -4.421 1.00 0.00 H new ATOM 0 HG21 THR A 52 3.276 2.994 -5.364 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.772 3.750 -4.765 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.687 2.906 -3.634 1.00 0.00 H new ATOM 800 N TRP A 53 3.824 4.387 -1.058 1.00 0.00 N ATOM 801 CA TRP A 53 4.524 3.501 -0.089 1.00 0.00 C ATOM 802 C TRP A 53 3.659 2.258 0.152 1.00 0.00 C ATOM 803 O TRP A 53 2.934 1.831 -0.725 1.00 0.00 O ATOM 804 CB TRP A 53 4.682 4.344 1.183 1.00 0.00 C ATOM 805 CG TRP A 53 3.390 5.027 1.508 1.00 0.00 C ATOM 806 CD1 TRP A 53 2.523 4.628 2.467 1.00 0.00 C ATOM 807 CD2 TRP A 53 2.807 6.221 0.901 1.00 0.00 C ATOM 808 NE1 TRP A 53 1.446 5.494 2.484 1.00 0.00 N ATOM 809 CE2 TRP A 53 1.573 6.490 1.538 1.00 0.00 C ATOM 810 CE3 TRP A 53 3.221 7.085 -0.132 1.00 0.00 C ATOM 811 CZ2 TRP A 53 0.780 7.575 1.165 1.00 0.00 C ATOM 812 CZ3 TRP A 53 2.420 8.179 -0.507 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.201 8.419 0.143 1.00 0.00 C ATOM 0 H TRP A 53 2.893 4.687 -0.771 1.00 0.00 H new ATOM 0 HA TRP A 53 5.496 3.152 -0.439 1.00 0.00 H new ATOM 0 HB2 TRP A 53 4.986 3.709 2.015 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.469 5.085 1.043 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.652 3.773 3.114 1.00 0.00 H new ATOM 0 HE1 TRP A 53 0.653 5.407 3.119 1.00 0.00 H new ATOM 0 HE3 TRP A 53 4.158 6.907 -0.639 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -0.158 7.759 1.668 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.745 8.837 -1.299 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.589 9.259 -0.150 1.00 0.00 H new ATOM 824 N ARG A 54 3.712 1.668 1.314 1.00 0.00 N ATOM 825 CA ARG A 54 2.870 0.457 1.553 1.00 0.00 C ATOM 826 C ARG A 54 2.208 0.512 2.932 1.00 0.00 C ATOM 827 O ARG A 54 2.721 1.106 3.859 1.00 0.00 O ATOM 828 CB ARG A 54 3.827 -0.733 1.457 1.00 0.00 C ATOM 829 CG ARG A 54 5.009 -0.536 2.407 1.00 0.00 C ATOM 830 CD ARG A 54 6.308 -0.882 1.674 1.00 0.00 C ATOM 831 NE ARG A 54 7.395 -0.562 2.639 1.00 0.00 N ATOM 832 CZ ARG A 54 8.641 -0.781 2.316 1.00 0.00 C ATOM 833 NH1 ARG A 54 9.323 0.137 1.688 1.00 0.00 N ATOM 834 NH2 ARG A 54 9.204 -1.919 2.619 1.00 0.00 N ATOM 0 H ARG A 54 4.292 1.964 2.099 1.00 0.00 H new ATOM 0 HA ARG A 54 2.060 0.383 0.827 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.300 -1.654 1.706 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.187 -0.838 0.434 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.040 0.495 2.759 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.894 -1.170 3.286 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.331 -1.934 1.388 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.410 -0.301 0.758 1.00 0.00 H new ATOM 0 HE ARG A 54 7.166 -0.171 3.553 1.00 0.00 H new ATOM 0 HH11 ARG A 54 8.883 1.026 1.449 1.00 0.00 H new ATOM 0 HH12 ARG A 54 10.296 -0.034 1.436 1.00 0.00 H new ATOM 0 HH21 ARG A 54 8.671 -2.638 3.108 1.00 0.00 H new ATOM 0 HH22 ARG A 54 10.177 -2.090 2.366 1.00 0.00 H new ATOM 848 N SER A 55 1.069 -0.111 3.069 1.00 0.00 N ATOM 849 CA SER A 55 0.363 -0.107 4.381 1.00 0.00 C ATOM 850 C SER A 55 0.737 -1.356 5.181 1.00 0.00 C ATOM 851 O SER A 55 -0.032 -1.852 5.978 1.00 0.00 O ATOM 852 CB SER A 55 -1.126 -0.120 4.028 1.00 0.00 C ATOM 853 OG SER A 55 -1.330 0.618 2.832 1.00 0.00 O ATOM 0 H SER A 55 0.596 -0.624 2.325 1.00 0.00 H new ATOM 0 HA SER A 55 0.628 0.755 4.993 1.00 0.00 H new ATOM 0 HB2 SER A 55 -1.472 -1.146 3.900 1.00 0.00 H new ATOM 0 HB3 SER A 55 -1.708 0.314 4.841 1.00 0.00 H new ATOM 0 HG SER A 55 -1.388 1.573 3.043 1.00 0.00 H new ATOM 859 N TYR A 56 1.921 -1.866 4.970 1.00 0.00 N ATOM 860 CA TYR A 56 2.355 -3.084 5.713 1.00 0.00 C ATOM 861 C TYR A 56 1.934 -2.988 7.182 1.00 0.00 C ATOM 862 O TYR A 56 2.108 -1.970 7.823 1.00 0.00 O ATOM 863 CB TYR A 56 3.879 -3.094 5.593 1.00 0.00 C ATOM 864 CG TYR A 56 4.455 -1.969 6.418 1.00 0.00 C ATOM 865 CD1 TYR A 56 4.476 -0.666 5.906 1.00 0.00 C ATOM 866 CD2 TYR A 56 4.968 -2.229 7.693 1.00 0.00 C ATOM 867 CE1 TYR A 56 5.009 0.379 6.672 1.00 0.00 C ATOM 868 CE2 TYR A 56 5.502 -1.185 8.459 1.00 0.00 C ATOM 869 CZ TYR A 56 5.523 0.118 7.948 1.00 0.00 C ATOM 870 OH TYR A 56 6.049 1.147 8.704 1.00 0.00 O ATOM 0 H TYR A 56 2.607 -1.491 4.315 1.00 0.00 H new ATOM 0 HA TYR A 56 1.906 -3.994 5.314 1.00 0.00 H new ATOM 0 HB2 TYR A 56 4.275 -4.050 5.935 1.00 0.00 H new ATOM 0 HB3 TYR A 56 4.173 -2.982 4.549 1.00 0.00 H new ATOM 0 HD1 TYR A 56 4.081 -0.467 4.921 1.00 0.00 H new ATOM 0 HD2 TYR A 56 4.952 -3.235 8.087 1.00 0.00 H new ATOM 0 HE1 TYR A 56 5.023 1.385 6.279 1.00 0.00 H new ATOM 0 HE2 TYR A 56 5.898 -1.385 9.444 1.00 0.00 H new ATOM 0 HH TYR A 56 6.361 0.795 9.564 1.00 0.00 H new ATOM 880 N GLU A 57 1.380 -4.040 7.719 1.00 0.00 N ATOM 881 CA GLU A 57 0.948 -4.009 9.145 1.00 0.00 C ATOM 882 C GLU A 57 1.116 -5.392 9.780 1.00 0.00 C ATOM 883 O GLU A 57 2.156 -5.996 9.573 1.00 0.00 O ATOM 884 CB GLU A 57 -0.529 -3.615 9.104 1.00 0.00 C ATOM 885 CG GLU A 57 -1.312 -4.650 8.295 1.00 0.00 C ATOM 886 CD GLU A 57 -2.385 -5.287 9.179 1.00 0.00 C ATOM 887 OE1 GLU A 57 -2.123 -5.468 10.357 1.00 0.00 O ATOM 888 OE2 GLU A 57 -3.451 -5.584 8.664 1.00 0.00 O ATOM 889 OXT GLU A 57 0.202 -5.823 10.464 1.00 0.00 O ATOM 0 H GLU A 57 1.208 -4.920 7.232 1.00 0.00 H new ATOM 0 HA GLU A 57 1.540 -3.313 9.739 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -0.928 -3.552 10.117 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -0.640 -2.628 8.656 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -1.774 -4.176 7.429 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -0.637 -5.417 7.916 1.00 0.00 H new TER 896 GLU A 57 HETATM 897 ZN ZN A 58 3.291 13.702 -2.170 1.00 0.00 ZN