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= -4.2! C(o=-3.3!,f=-8!) USER MOD Set 1.2: A 47 THR OG1 : rot 65:sc= 0.916 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 9 LYS NZ :NH3+ -132:sc= 0 (180deg=-0.137) USER MOD Single : A 10 THR OG1 : rot 25:sc= 0.133 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 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=0.000926 USER MOD Single : A 20 LYS NZ :NH3+ -132:sc= -0.101 (180deg=-2.8!) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.547 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN :FLIP amide:sc= 0 F(o=-0.97,f=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc=-0.00795 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ -148:sc= -0.0267 (180deg=-0.795) USER MOD Single : A 51 HIS : no HD1:sc= -0.642 X(o=-0.64,f=-0.42) USER MOD Single : A 52 THR OG1 : rot -109:sc= -5.39! USER MOD Single : A 55 SER OG : rot -90:sc= -2.64! USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.373 -9.535 -17.158 1.00 0.00 N ATOM 2 CA GLY A 1 0.806 -9.262 -18.510 1.00 0.00 C ATOM 3 C GLY A 1 0.979 -7.779 -18.848 1.00 0.00 C ATOM 4 O GLY A 1 0.514 -6.912 -18.136 1.00 0.00 O ATOM 0 H1 GLY A 1 1.255 -10.543 -16.929 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.385 -9.294 -17.151 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.875 -8.959 -16.450 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.308 -9.877 -19.257 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.250 -9.530 -18.534 1.00 0.00 H new ATOM 10 N SER A 2 1.643 -7.484 -19.931 1.00 0.00 N ATOM 11 CA SER A 2 1.846 -6.059 -20.317 1.00 0.00 C ATOM 12 C SER A 2 0.662 -5.567 -21.154 1.00 0.00 C ATOM 13 O SER A 2 0.831 -4.951 -22.188 1.00 0.00 O ATOM 14 CB SER A 2 3.129 -6.054 -21.146 1.00 0.00 C ATOM 15 OG SER A 2 4.234 -6.359 -20.305 1.00 0.00 O ATOM 0 H SER A 2 2.054 -8.168 -20.566 1.00 0.00 H new ATOM 0 HA SER A 2 1.919 -5.401 -19.451 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.058 -6.785 -21.951 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.270 -5.079 -21.612 1.00 0.00 H new ATOM 0 HG SER A 2 5.058 -6.358 -20.835 1.00 0.00 H new ATOM 21 N HIS A 3 -0.537 -5.834 -20.714 1.00 0.00 N ATOM 22 CA HIS A 3 -1.733 -5.385 -21.482 1.00 0.00 C ATOM 23 C HIS A 3 -2.593 -4.455 -20.621 1.00 0.00 C ATOM 24 O HIS A 3 -3.120 -3.468 -21.093 1.00 0.00 O ATOM 25 CB HIS A 3 -2.495 -6.670 -21.812 1.00 0.00 C ATOM 26 CG HIS A 3 -2.578 -6.839 -23.305 1.00 0.00 C ATOM 27 ND1 HIS A 3 -3.785 -6.815 -23.985 1.00 0.00 N ATOM 28 CD2 HIS A 3 -1.613 -7.041 -24.260 1.00 0.00 C ATOM 29 CE1 HIS A 3 -3.518 -6.999 -25.290 1.00 0.00 C ATOM 30 NE2 HIS A 3 -2.209 -7.142 -25.513 1.00 0.00 N ATOM 0 H HIS A 3 -0.740 -6.344 -19.855 1.00 0.00 H new ATOM 0 HA HIS A 3 -1.465 -4.829 -22.380 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -1.991 -7.528 -21.366 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -3.497 -6.631 -21.384 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -0.553 -7.111 -24.068 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -4.271 -7.028 -26.064 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -1.746 -7.293 -26.409 1.00 0.00 H new ATOM 38 N MET A 4 -2.739 -4.764 -19.362 1.00 0.00 N ATOM 39 CA MET A 4 -3.562 -3.899 -18.472 1.00 0.00 C ATOM 40 C MET A 4 -3.071 -4.014 -17.027 1.00 0.00 C ATOM 41 O MET A 4 -3.612 -4.760 -16.235 1.00 0.00 O ATOM 42 CB MET A 4 -4.986 -4.442 -18.599 1.00 0.00 C ATOM 43 CG MET A 4 -5.987 -3.357 -18.197 1.00 0.00 C ATOM 44 SD MET A 4 -7.627 -4.096 -17.989 1.00 0.00 S ATOM 45 CE MET A 4 -8.115 -4.065 -19.731 1.00 0.00 C ATOM 0 H MET A 4 -2.323 -5.579 -18.911 1.00 0.00 H new ATOM 0 HA MET A 4 -3.502 -2.846 -18.746 1.00 0.00 H new ATOM 0 HB2 MET A 4 -5.174 -4.762 -19.624 1.00 0.00 H new ATOM 0 HB3 MET A 4 -5.110 -5.319 -17.963 1.00 0.00 H new ATOM 0 HG2 MET A 4 -5.670 -2.881 -17.269 1.00 0.00 H new ATOM 0 HG3 MET A 4 -6.021 -2.578 -18.959 1.00 0.00 H new ATOM 0 HE1 MET A 4 -9.116 -4.484 -19.836 1.00 0.00 H new ATOM 0 HE2 MET A 4 -8.112 -3.036 -20.091 1.00 0.00 H new ATOM 0 HE3 MET A 4 -7.411 -4.656 -20.317 1.00 0.00 H new ATOM 55 N GLU A 5 -2.048 -3.283 -16.677 1.00 0.00 N ATOM 56 CA GLU A 5 -1.523 -3.355 -15.283 1.00 0.00 C ATOM 57 C GLU A 5 -1.484 -1.959 -14.660 1.00 0.00 C ATOM 58 O GLU A 5 -0.972 -1.023 -15.243 1.00 0.00 O ATOM 59 CB GLU A 5 -0.108 -3.927 -15.415 1.00 0.00 C ATOM 60 CG GLU A 5 0.610 -3.264 -16.593 1.00 0.00 C ATOM 61 CD GLU A 5 2.024 -3.834 -16.715 1.00 0.00 C ATOM 62 OE1 GLU A 5 2.466 -4.476 -15.776 1.00 0.00 O ATOM 63 OE2 GLU A 5 2.642 -3.619 -17.744 1.00 0.00 O ATOM 0 H GLU A 5 -1.553 -2.640 -17.295 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.150 -3.972 -14.639 1.00 0.00 H new ATOM 0 HB2 GLU A 5 0.450 -3.757 -14.494 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.154 -5.006 -15.565 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.056 -3.438 -17.515 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.653 -2.185 -16.446 1.00 0.00 H new ATOM 70 N GLN A 6 -2.020 -1.810 -13.481 1.00 0.00 N ATOM 71 CA GLN A 6 -2.013 -0.472 -12.821 1.00 0.00 C ATOM 72 C GLN A 6 -2.636 0.575 -13.747 1.00 0.00 C ATOM 73 O GLN A 6 -1.944 1.309 -14.424 1.00 0.00 O ATOM 74 CB GLN A 6 -0.536 -0.163 -12.573 1.00 0.00 C ATOM 75 CG GLN A 6 -0.119 -0.725 -11.213 1.00 0.00 C ATOM 76 CD GLN A 6 -0.028 0.414 -10.196 1.00 0.00 C ATOM 77 OE1 GLN A 6 -0.896 1.260 -10.137 1.00 0.00 O ATOM 78 NE2 GLN A 6 0.996 0.470 -9.388 1.00 0.00 N ATOM 0 H GLN A 6 -2.463 -2.556 -12.945 1.00 0.00 H new ATOM 0 HA GLN A 6 -2.591 -0.461 -11.897 1.00 0.00 H new ATOM 0 HB2 GLN A 6 0.076 -0.600 -13.362 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -0.369 0.914 -12.600 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.842 -1.469 -10.878 1.00 0.00 H new ATOM 0 HG3 GLN A 6 0.843 -1.230 -11.296 1.00 0.00 H new ATOM 0 HE21 GLN A 6 1.725 -0.242 -9.438 1.00 0.00 H new ATOM 0 HE22 GLN A 6 1.067 1.225 -8.706 1.00 0.00 H new ATOM 87 N ASP A 7 -3.938 0.650 -13.782 1.00 0.00 N ATOM 88 CA ASP A 7 -4.605 1.648 -14.665 1.00 0.00 C ATOM 89 C ASP A 7 -4.998 2.892 -13.863 1.00 0.00 C ATOM 90 O ASP A 7 -5.788 2.824 -12.941 1.00 0.00 O ATOM 91 CB ASP A 7 -5.850 0.935 -15.197 1.00 0.00 C ATOM 92 CG ASP A 7 -5.794 0.880 -16.724 1.00 0.00 C ATOM 93 OD1 ASP A 7 -4.957 0.157 -17.241 1.00 0.00 O ATOM 94 OD2 ASP A 7 -6.588 1.562 -17.352 1.00 0.00 O ATOM 0 H ASP A 7 -4.569 0.063 -13.237 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.953 1.987 -15.470 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -5.907 -0.074 -14.788 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.749 1.461 -14.874 1.00 0.00 H new ATOM 99 N LEU A 8 -4.454 4.027 -14.208 1.00 0.00 N ATOM 100 CA LEU A 8 -4.794 5.276 -13.469 1.00 0.00 C ATOM 101 C LEU A 8 -6.176 5.781 -13.893 1.00 0.00 C ATOM 102 O LEU A 8 -6.787 6.587 -13.221 1.00 0.00 O ATOM 103 CB LEU A 8 -3.711 6.279 -13.868 1.00 0.00 C ATOM 104 CG LEU A 8 -2.720 6.456 -12.716 1.00 0.00 C ATOM 105 CD1 LEU A 8 -3.374 7.272 -11.600 1.00 0.00 C ATOM 106 CD2 LEU A 8 -2.315 5.084 -12.171 1.00 0.00 C ATOM 0 H LEU A 8 -3.787 4.143 -14.971 1.00 0.00 H new ATOM 0 HA LEU A 8 -4.829 5.122 -12.391 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.189 5.929 -14.759 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -4.165 7.237 -14.120 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.835 6.978 -13.079 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.668 7.398 -10.779 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.661 8.251 -11.985 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -4.260 6.750 -11.239 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.609 5.212 -11.350 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.200 4.560 -11.810 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.847 4.501 -12.964 1.00 0.00 H new ATOM 118 N LYS A 9 -6.671 5.314 -15.007 1.00 0.00 N ATOM 119 CA LYS A 9 -8.012 5.767 -15.477 1.00 0.00 C ATOM 120 C LYS A 9 -9.006 5.782 -14.312 1.00 0.00 C ATOM 121 O LYS A 9 -9.769 6.713 -14.146 1.00 0.00 O ATOM 122 CB LYS A 9 -8.432 4.738 -16.527 1.00 0.00 C ATOM 123 CG LYS A 9 -9.793 5.126 -17.108 1.00 0.00 C ATOM 124 CD LYS A 9 -9.593 5.834 -18.449 1.00 0.00 C ATOM 125 CE LYS A 9 -10.877 6.573 -18.834 1.00 0.00 C ATOM 126 NZ LYS A 9 -11.831 5.503 -19.235 1.00 0.00 N ATOM 0 H LYS A 9 -6.205 4.638 -15.612 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.986 6.778 -15.884 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.687 4.688 -17.321 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.486 3.746 -16.078 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.409 4.237 -17.242 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.323 5.780 -16.415 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.763 6.537 -18.381 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.333 5.109 -19.220 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.264 7.154 -17.997 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.700 7.271 -19.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -12.276 5.756 -20.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.320 4.604 -19.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -12.565 5.401 -18.505 1.00 0.00 H new ATOM 140 N THR A 10 -9.003 4.757 -13.505 1.00 0.00 N ATOM 141 CA THR A 10 -9.949 4.715 -12.353 1.00 0.00 C ATOM 142 C THR A 10 -9.223 4.247 -11.089 1.00 0.00 C ATOM 143 O THR A 10 -8.446 3.313 -11.118 1.00 0.00 O ATOM 144 CB THR A 10 -11.026 3.708 -12.759 1.00 0.00 C ATOM 145 OG1 THR A 10 -10.409 2.478 -13.116 1.00 0.00 O ATOM 146 CG2 THR A 10 -11.813 4.253 -13.952 1.00 0.00 C ATOM 0 H THR A 10 -8.388 3.948 -13.593 1.00 0.00 H new ATOM 0 HA THR A 10 -10.372 5.695 -12.131 1.00 0.00 H new ATOM 0 HB THR A 10 -11.707 3.545 -11.923 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.542 2.404 -12.665 1.00 0.00 H new ATOM 0 HG21 THR A 10 -12.580 3.535 -14.241 1.00 0.00 H new ATOM 0 HG22 THR A 10 -12.284 5.196 -13.677 1.00 0.00 H new ATOM 0 HG23 THR A 10 -11.136 4.417 -14.790 1.00 0.00 H new ATOM 154 N LEU A 11 -9.468 4.890 -9.980 1.00 0.00 N ATOM 155 CA LEU A 11 -8.791 4.484 -8.716 1.00 0.00 C ATOM 156 C LEU A 11 -9.245 5.384 -7.559 1.00 0.00 C ATOM 157 O LEU A 11 -8.834 6.523 -7.475 1.00 0.00 O ATOM 158 CB LEU A 11 -7.300 4.685 -8.987 1.00 0.00 C ATOM 159 CG LEU A 11 -6.489 3.693 -8.150 1.00 0.00 C ATOM 160 CD1 LEU A 11 -6.836 3.868 -6.671 1.00 0.00 C ATOM 161 CD2 LEU A 11 -6.826 2.266 -8.587 1.00 0.00 C ATOM 0 H LEU A 11 -10.108 5.679 -9.895 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.024 3.457 -8.435 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.090 4.540 -10.047 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.010 5.707 -8.741 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.425 3.878 -8.297 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.258 3.161 -6.076 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.598 4.885 -6.359 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.900 3.683 -6.522 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.249 1.558 -7.992 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.890 2.082 -8.440 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.579 2.140 -9.641 1.00 0.00 H new ATOM 173 N PRO A 12 -10.076 4.848 -6.697 1.00 0.00 N ATOM 174 CA PRO A 12 -10.571 5.629 -5.539 1.00 0.00 C ATOM 175 C PRO A 12 -9.391 6.109 -4.690 1.00 0.00 C ATOM 176 O PRO A 12 -8.311 5.557 -4.748 1.00 0.00 O ATOM 177 CB PRO A 12 -11.424 4.607 -4.782 1.00 0.00 C ATOM 178 CG PRO A 12 -11.384 3.269 -5.545 1.00 0.00 C ATOM 179 CD PRO A 12 -10.557 3.454 -6.823 1.00 0.00 C ATOM 0 HA PRO A 12 -11.128 6.525 -5.811 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.045 4.476 -3.768 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.451 4.962 -4.695 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.945 2.491 -4.920 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.395 2.945 -5.793 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.732 2.744 -6.878 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.160 3.313 -7.720 1.00 0.00 H new ATOM 187 N THR A 13 -9.583 7.133 -3.905 1.00 0.00 N ATOM 188 CA THR A 13 -8.460 7.639 -3.066 1.00 0.00 C ATOM 189 C THR A 13 -8.810 7.551 -1.580 1.00 0.00 C ATOM 190 O THR A 13 -9.953 7.387 -1.204 1.00 0.00 O ATOM 191 CB THR A 13 -8.281 9.099 -3.479 1.00 0.00 C ATOM 192 OG1 THR A 13 -9.463 9.825 -3.167 1.00 0.00 O ATOM 193 CG2 THR A 13 -8.011 9.182 -4.981 1.00 0.00 C ATOM 0 H THR A 13 -10.463 7.639 -3.808 1.00 0.00 H new ATOM 0 HA THR A 13 -7.552 7.053 -3.211 1.00 0.00 H new ATOM 0 HB THR A 13 -7.436 9.527 -2.939 1.00 0.00 H new ATOM 0 HG1 THR A 13 -9.350 10.762 -3.429 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.884 10.225 -5.271 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.104 8.626 -5.219 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.852 8.754 -5.526 1.00 0.00 H new ATOM 201 N THR A 14 -7.825 7.671 -0.734 1.00 0.00 N ATOM 202 CA THR A 14 -8.078 7.611 0.732 1.00 0.00 C ATOM 203 C THR A 14 -7.341 8.761 1.419 1.00 0.00 C ATOM 204 O THR A 14 -6.351 9.258 0.919 1.00 0.00 O ATOM 205 CB THR A 14 -7.514 6.261 1.180 1.00 0.00 C ATOM 206 OG1 THR A 14 -7.815 6.059 2.553 1.00 0.00 O ATOM 207 CG2 THR A 14 -5.998 6.247 0.981 1.00 0.00 C ATOM 0 H THR A 14 -6.849 7.809 -0.997 1.00 0.00 H new ATOM 0 HA THR A 14 -9.135 7.704 0.983 1.00 0.00 H new ATOM 0 HB THR A 14 -7.962 5.464 0.587 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.457 5.194 2.843 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.598 5.285 1.301 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.768 6.404 -0.073 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.546 7.043 1.573 1.00 0.00 H new ATOM 215 N LYS A 15 -7.813 9.196 2.552 1.00 0.00 N ATOM 216 CA LYS A 15 -7.129 10.322 3.247 1.00 0.00 C ATOM 217 C LYS A 15 -5.896 9.818 3.996 1.00 0.00 C ATOM 218 O LYS A 15 -5.990 9.080 4.956 1.00 0.00 O ATOM 219 CB LYS A 15 -8.164 10.878 4.224 1.00 0.00 C ATOM 220 CG LYS A 15 -9.098 11.839 3.487 1.00 0.00 C ATOM 221 CD LYS A 15 -10.157 11.039 2.726 1.00 0.00 C ATOM 222 CE LYS A 15 -11.541 11.628 3.007 1.00 0.00 C ATOM 223 NZ LYS A 15 -11.701 12.726 2.013 1.00 0.00 N ATOM 0 H LYS A 15 -8.637 8.825 3.025 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.781 11.083 2.548 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.738 10.063 4.665 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.665 11.396 5.043 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.577 12.513 4.197 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.527 12.458 2.795 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.949 11.066 1.656 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.126 9.993 3.031 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -12.321 10.875 2.893 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.610 12.006 4.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.628 13.179 2.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.949 13.431 2.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.638 12.335 1.051 1.00 0.00 H new ATOM 237 N ILE A 16 -4.740 10.228 3.560 1.00 0.00 N ATOM 238 CA ILE A 16 -3.479 9.803 4.229 1.00 0.00 C ATOM 239 C ILE A 16 -2.426 10.889 4.010 1.00 0.00 C ATOM 240 O ILE A 16 -2.669 11.853 3.317 1.00 0.00 O ATOM 241 CB ILE A 16 -3.079 8.489 3.547 1.00 0.00 C ATOM 242 CG1 ILE A 16 -2.072 7.746 4.428 1.00 0.00 C ATOM 243 CG2 ILE A 16 -2.446 8.777 2.184 1.00 0.00 C ATOM 244 CD1 ILE A 16 -2.221 6.239 4.213 1.00 0.00 C ATOM 0 H ILE A 16 -4.613 10.847 2.759 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.586 9.659 5.304 1.00 0.00 H new ATOM 0 HB ILE A 16 -3.968 7.875 3.405 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -1.057 8.060 4.184 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.238 7.993 5.477 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.165 7.838 1.707 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.163 9.304 1.554 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.558 9.395 2.318 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.504 5.709 4.840 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.232 5.932 4.479 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.033 6.000 3.166 1.00 0.00 H new ATOM 256 N THR A 17 -1.269 10.769 4.591 1.00 0.00 N ATOM 257 CA THR A 17 -0.257 11.841 4.384 1.00 0.00 C ATOM 258 C THR A 17 0.896 11.366 3.504 1.00 0.00 C ATOM 259 O THR A 17 1.018 10.201 3.182 1.00 0.00 O ATOM 260 CB THR A 17 0.245 12.212 5.774 1.00 0.00 C ATOM 261 OG1 THR A 17 -0.572 11.596 6.760 1.00 0.00 O ATOM 262 CG2 THR A 17 0.180 13.729 5.922 1.00 0.00 C ATOM 0 H THR A 17 -0.982 9.994 5.188 1.00 0.00 H new ATOM 0 HA THR A 17 -0.696 12.695 3.869 1.00 0.00 H new ATOM 0 HB THR A 17 1.271 11.868 5.905 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.245 11.836 7.652 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.536 14.014 6.912 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.807 14.196 5.163 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.850 14.063 5.797 1.00 0.00 H new ATOM 270 N CYS A 18 1.734 12.282 3.102 1.00 0.00 N ATOM 271 CA CYS A 18 2.881 11.924 2.226 1.00 0.00 C ATOM 272 C CYS A 18 4.205 12.402 2.844 1.00 0.00 C ATOM 273 O CYS A 18 4.415 13.589 2.994 1.00 0.00 O ATOM 274 CB CYS A 18 2.602 12.680 0.936 1.00 0.00 C ATOM 275 SG CYS A 18 3.908 12.343 -0.271 1.00 0.00 S ATOM 0 H CYS A 18 1.671 13.270 3.346 1.00 0.00 H new ATOM 0 HA CYS A 18 2.977 10.848 2.079 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.635 12.381 0.531 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.547 13.750 1.136 1.00 0.00 H new ATOM 280 N PRO A 19 5.062 11.467 3.180 1.00 0.00 N ATOM 281 CA PRO A 19 6.375 11.813 3.779 1.00 0.00 C ATOM 282 C PRO A 19 7.297 12.485 2.749 1.00 0.00 C ATOM 283 O PRO A 19 8.436 12.792 3.039 1.00 0.00 O ATOM 284 CB PRO A 19 6.933 10.440 4.172 1.00 0.00 C ATOM 285 CG PRO A 19 5.915 9.356 3.764 1.00 0.00 C ATOM 286 CD PRO A 19 4.769 10.027 2.999 1.00 0.00 C ATOM 0 HA PRO A 19 6.295 12.515 4.609 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.889 10.265 3.678 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.117 10.400 5.246 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.395 8.601 3.141 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.532 8.844 4.647 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.763 9.743 1.947 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.795 9.757 3.408 1.00 0.00 H new ATOM 294 N LYS A 20 6.829 12.703 1.546 1.00 0.00 N ATOM 295 CA LYS A 20 7.702 13.335 0.515 1.00 0.00 C ATOM 296 C LYS A 20 7.346 14.812 0.314 1.00 0.00 C ATOM 297 O LYS A 20 8.078 15.695 0.712 1.00 0.00 O ATOM 298 CB LYS A 20 7.432 12.542 -0.763 1.00 0.00 C ATOM 299 CG LYS A 20 8.593 11.582 -1.023 1.00 0.00 C ATOM 300 CD LYS A 20 9.384 12.058 -2.243 1.00 0.00 C ATOM 301 CE LYS A 20 10.750 12.582 -1.793 1.00 0.00 C ATOM 302 NZ LYS A 20 10.467 13.881 -1.118 1.00 0.00 N ATOM 0 H LYS A 20 5.885 12.472 1.236 1.00 0.00 H new ATOM 0 HA LYS A 20 8.752 13.313 0.807 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.500 11.985 -0.668 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.312 13.222 -1.607 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.244 11.536 -0.150 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.215 10.574 -1.192 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.512 11.238 -2.949 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.834 12.843 -2.762 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.236 11.882 -1.113 1.00 0.00 H new ATOM 0 HE3 LYS A 20 11.419 12.717 -2.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.118 14.608 -1.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.486 14.167 -1.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.599 13.775 -0.092 1.00 0.00 H new ATOM 316 N CYS A 21 6.234 15.089 -0.313 1.00 0.00 N ATOM 317 CA CYS A 21 5.853 16.514 -0.548 1.00 0.00 C ATOM 318 C CYS A 21 5.053 17.064 0.638 1.00 0.00 C ATOM 319 O CYS A 21 5.020 18.256 0.873 1.00 0.00 O ATOM 320 CB CYS A 21 5.011 16.502 -1.828 1.00 0.00 C ATOM 321 SG CYS A 21 3.368 15.830 -1.481 1.00 0.00 S ATOM 0 H CYS A 21 5.576 14.396 -0.671 1.00 0.00 H new ATOM 0 HA CYS A 21 6.726 17.159 -0.650 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.923 17.513 -2.225 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.505 15.902 -2.592 1.00 0.00 H new ATOM 326 N GLY A 22 4.420 16.211 1.396 1.00 0.00 N ATOM 327 CA GLY A 22 3.644 16.701 2.572 1.00 0.00 C ATOM 328 C GLY A 22 2.163 16.843 2.210 1.00 0.00 C ATOM 329 O GLY A 22 1.437 17.602 2.820 1.00 0.00 O ATOM 0 H GLY A 22 4.406 15.201 1.254 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.757 16.007 3.405 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.039 17.662 2.902 1.00 0.00 H new ATOM 333 N ASN A 23 1.703 16.117 1.228 1.00 0.00 N ATOM 334 CA ASN A 23 0.266 16.215 0.845 1.00 0.00 C ATOM 335 C ASN A 23 -0.604 15.582 1.932 1.00 0.00 C ATOM 336 O ASN A 23 -0.107 15.044 2.902 1.00 0.00 O ATOM 337 CB ASN A 23 0.142 15.437 -0.465 1.00 0.00 C ATOM 338 CG ASN A 23 -1.246 15.667 -1.063 1.00 0.00 C ATOM 339 OD1 ASN A 23 -1.873 16.675 -0.802 1.00 0.00 O ATOM 340 ND2 ASN A 23 -1.759 14.768 -1.858 1.00 0.00 N ATOM 0 H ASN A 23 2.258 15.463 0.676 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.062 17.248 0.729 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.911 15.760 -1.167 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.301 14.374 -0.286 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.685 14.912 -2.260 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.233 13.922 -2.078 1.00 0.00 H new ATOM 347 N ASP A 24 -1.898 15.641 1.781 1.00 0.00 N ATOM 348 CA ASP A 24 -2.793 15.044 2.813 1.00 0.00 C ATOM 349 C ASP A 24 -3.642 13.925 2.206 1.00 0.00 C ATOM 350 O ASP A 24 -4.599 13.469 2.802 1.00 0.00 O ATOM 351 CB ASP A 24 -3.681 16.197 3.280 1.00 0.00 C ATOM 352 CG ASP A 24 -4.657 16.573 2.164 1.00 0.00 C ATOM 353 OD1 ASP A 24 -4.216 16.686 1.032 1.00 0.00 O ATOM 354 OD2 ASP A 24 -5.829 16.742 2.460 1.00 0.00 O ATOM 0 H ASP A 24 -2.374 16.075 0.990 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.231 14.600 3.635 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.230 15.907 4.176 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.068 17.058 3.547 1.00 0.00 H new ATOM 359 N THR A 25 -3.305 13.466 1.032 1.00 0.00 N ATOM 360 CA THR A 25 -4.115 12.373 0.423 1.00 0.00 C ATOM 361 C THR A 25 -3.276 11.501 -0.512 1.00 0.00 C ATOM 362 O THR A 25 -2.208 11.877 -0.954 1.00 0.00 O ATOM 363 CB THR A 25 -5.205 13.075 -0.378 1.00 0.00 C ATOM 364 OG1 THR A 25 -5.751 14.143 0.388 1.00 0.00 O ATOM 365 CG2 THR A 25 -6.300 12.066 -0.731 1.00 0.00 C ATOM 0 H THR A 25 -2.516 13.794 0.475 1.00 0.00 H new ATOM 0 HA THR A 25 -4.514 11.713 1.194 1.00 0.00 H new ATOM 0 HB THR A 25 -4.782 13.482 -1.296 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.450 14.593 -0.130 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.082 12.564 -1.304 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.873 11.258 -1.325 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.726 11.656 0.185 1.00 0.00 H new ATOM 373 N ALA A 26 -3.775 10.337 -0.819 1.00 0.00 N ATOM 374 CA ALA A 26 -3.048 9.409 -1.733 1.00 0.00 C ATOM 375 C ALA A 26 -4.012 8.345 -2.269 1.00 0.00 C ATOM 376 O ALA A 26 -4.997 8.019 -1.636 1.00 0.00 O ATOM 377 CB ALA A 26 -1.970 8.760 -0.863 1.00 0.00 C ATOM 0 H ALA A 26 -4.667 9.984 -0.472 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.622 9.923 -2.594 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.389 8.061 -1.464 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.310 9.531 -0.465 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.441 8.225 -0.038 1.00 0.00 H new ATOM 383 N TYR A 27 -3.729 7.776 -3.410 1.00 0.00 N ATOM 384 CA TYR A 27 -4.626 6.711 -3.942 1.00 0.00 C ATOM 385 C TYR A 27 -4.309 5.421 -3.191 1.00 0.00 C ATOM 386 O TYR A 27 -3.321 5.345 -2.490 1.00 0.00 O ATOM 387 CB TYR A 27 -4.268 6.566 -5.423 1.00 0.00 C ATOM 388 CG TYR A 27 -4.307 7.916 -6.099 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.528 8.460 -6.518 1.00 0.00 C ATOM 390 CD2 TYR A 27 -3.118 8.619 -6.316 1.00 0.00 C ATOM 391 CE1 TYR A 27 -5.556 9.709 -7.152 1.00 0.00 C ATOM 392 CE2 TYR A 27 -3.144 9.865 -6.950 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.364 10.411 -7.367 1.00 0.00 C ATOM 394 OH TYR A 27 -4.391 11.640 -7.994 1.00 0.00 O ATOM 0 H TYR A 27 -2.922 8.000 -3.992 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.685 6.940 -3.822 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.275 6.128 -5.524 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.967 5.886 -5.910 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.447 7.917 -6.352 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.177 8.199 -5.993 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.497 10.130 -7.475 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.224 10.406 -7.118 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.479 11.992 -8.063 1.00 0.00 H new ATOM 404 N TRP A 28 -5.118 4.408 -3.305 1.00 0.00 N ATOM 405 CA TRP A 28 -4.794 3.163 -2.557 1.00 0.00 C ATOM 406 C TRP A 28 -5.378 1.920 -3.220 1.00 0.00 C ATOM 407 O TRP A 28 -6.473 1.923 -3.746 1.00 0.00 O ATOM 408 CB TRP A 28 -5.418 3.343 -1.179 1.00 0.00 C ATOM 409 CG TRP A 28 -6.906 3.278 -1.292 1.00 0.00 C ATOM 410 CD1 TRP A 28 -7.721 4.338 -1.498 1.00 0.00 C ATOM 411 CD2 TRP A 28 -7.771 2.107 -1.214 1.00 0.00 C ATOM 412 NE1 TRP A 28 -9.030 3.892 -1.550 1.00 0.00 N ATOM 413 CE2 TRP A 28 -9.112 2.523 -1.380 1.00 0.00 C ATOM 414 CE3 TRP A 28 -7.521 0.736 -1.015 1.00 0.00 C ATOM 415 CZ2 TRP A 28 -10.169 1.613 -1.351 1.00 0.00 C ATOM 416 CZ3 TRP A 28 -8.583 -0.183 -0.986 1.00 0.00 C ATOM 417 CH2 TRP A 28 -9.904 0.256 -1.153 1.00 0.00 C ATOM 0 H TRP A 28 -5.968 4.385 -3.868 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.715 3.014 -2.522 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -5.060 2.567 -0.502 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.117 4.300 -0.754 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.402 5.364 -1.604 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.836 4.500 -1.696 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.507 0.389 -0.884 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -11.185 1.955 -1.481 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.381 -1.233 -0.834 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -10.717 -0.455 -1.129 1.00 0.00 H new ATOM 428 N TRP A 29 -4.647 0.849 -3.155 1.00 0.00 N ATOM 429 CA TRP A 29 -5.113 -0.440 -3.725 1.00 0.00 C ATOM 430 C TRP A 29 -4.362 -1.567 -3.021 1.00 0.00 C ATOM 431 O TRP A 29 -3.436 -1.326 -2.273 1.00 0.00 O ATOM 432 CB TRP A 29 -4.766 -0.389 -5.211 1.00 0.00 C ATOM 433 CG TRP A 29 -3.291 -0.236 -5.371 1.00 0.00 C ATOM 434 CD1 TRP A 29 -2.434 -1.244 -5.643 1.00 0.00 C ATOM 435 CD2 TRP A 29 -2.488 0.972 -5.270 1.00 0.00 C ATOM 436 NE1 TRP A 29 -1.151 -0.729 -5.721 1.00 0.00 N ATOM 437 CE2 TRP A 29 -1.134 0.634 -5.497 1.00 0.00 C ATOM 438 CE3 TRP A 29 -2.801 2.315 -5.006 1.00 0.00 C ATOM 439 CZ2 TRP A 29 -0.125 1.597 -5.463 1.00 0.00 C ATOM 440 CZ3 TRP A 29 -1.791 3.288 -4.971 1.00 0.00 C ATOM 441 CH2 TRP A 29 -0.453 2.930 -5.198 1.00 0.00 C ATOM 0 H TRP A 29 -3.725 0.812 -2.721 1.00 0.00 H new ATOM 0 HA TRP A 29 -6.182 -0.609 -3.593 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -5.104 -1.299 -5.706 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.283 0.444 -5.688 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -2.705 -2.281 -5.777 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -0.321 -1.287 -5.919 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.827 2.601 -4.829 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 0.902 1.315 -5.640 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.044 4.318 -4.768 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.321 3.682 -5.168 1.00 0.00 H new ATOM 452 N GLU A 30 -4.738 -2.790 -3.238 1.00 0.00 N ATOM 453 CA GLU A 30 -4.021 -3.899 -2.553 1.00 0.00 C ATOM 454 C GLU A 30 -3.060 -4.581 -3.531 1.00 0.00 C ATOM 455 O GLU A 30 -3.391 -4.815 -4.677 1.00 0.00 O ATOM 456 CB GLU A 30 -5.116 -4.870 -2.109 1.00 0.00 C ATOM 457 CG GLU A 30 -5.885 -5.370 -3.333 1.00 0.00 C ATOM 458 CD GLU A 30 -7.383 -5.142 -3.125 1.00 0.00 C ATOM 459 OE1 GLU A 30 -7.825 -4.022 -3.324 1.00 0.00 O ATOM 460 OE2 GLU A 30 -8.064 -6.091 -2.771 1.00 0.00 O ATOM 0 H GLU A 30 -5.502 -3.071 -3.853 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.426 -3.550 -1.709 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.675 -5.712 -1.575 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.797 -4.375 -1.417 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.547 -4.845 -4.227 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.687 -6.430 -3.492 1.00 0.00 H new ATOM 467 N MET A 31 -1.873 -4.899 -3.094 1.00 0.00 N ATOM 468 CA MET A 31 -0.898 -5.562 -4.008 1.00 0.00 C ATOM 469 C MET A 31 -0.911 -7.077 -3.789 1.00 0.00 C ATOM 470 O MET A 31 -1.399 -7.565 -2.790 1.00 0.00 O ATOM 471 CB MET A 31 0.462 -4.976 -3.632 1.00 0.00 C ATOM 472 CG MET A 31 0.834 -3.873 -4.624 1.00 0.00 C ATOM 473 SD MET A 31 1.148 -4.606 -6.249 1.00 0.00 S ATOM 474 CE MET A 31 2.696 -3.735 -6.591 1.00 0.00 C ATOM 0 H MET A 31 -1.536 -4.730 -2.146 1.00 0.00 H new ATOM 0 HA MET A 31 -1.137 -5.393 -5.058 1.00 0.00 H new ATOM 0 HB2 MET A 31 0.429 -4.573 -2.620 1.00 0.00 H new ATOM 0 HB3 MET A 31 1.221 -5.758 -3.640 1.00 0.00 H new ATOM 0 HG2 MET A 31 0.028 -3.143 -4.692 1.00 0.00 H new ATOM 0 HG3 MET A 31 1.719 -3.339 -4.276 1.00 0.00 H new ATOM 0 HE1 MET A 31 3.078 -4.040 -7.565 1.00 0.00 H new ATOM 0 HE2 MET A 31 2.516 -2.660 -6.593 1.00 0.00 H new ATOM 0 HE3 MET A 31 3.428 -3.979 -5.821 1.00 0.00 H new ATOM 484 N GLN A 32 -0.376 -7.824 -4.716 1.00 0.00 N ATOM 485 CA GLN A 32 -0.355 -9.307 -4.562 1.00 0.00 C ATOM 486 C GLN A 32 1.066 -9.840 -4.763 1.00 0.00 C ATOM 487 O GLN A 32 1.476 -10.140 -5.867 1.00 0.00 O ATOM 488 CB GLN A 32 -1.286 -9.833 -5.655 1.00 0.00 C ATOM 489 CG GLN A 32 -2.638 -9.125 -5.556 1.00 0.00 C ATOM 490 CD GLN A 32 -3.555 -9.613 -6.681 1.00 0.00 C ATOM 491 OE1 GLN A 32 -3.396 -10.815 -7.162 1.00 0.00 O flip ATOM 492 NE2 GLN A 32 -4.426 -8.892 -7.124 1.00 0.00 N flip ATOM 0 H GLN A 32 0.048 -7.471 -5.574 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.674 -9.623 -3.569 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.845 -9.662 -6.637 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.418 -10.910 -5.548 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.095 -9.326 -4.587 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.501 -8.046 -5.626 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.550 -7.952 -6.748 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -5.033 -9.226 -7.872 1.00 0.00 H new ATOM 501 N THR A 33 1.819 -9.960 -3.704 1.00 0.00 N ATOM 502 CA THR A 33 3.212 -10.475 -3.832 1.00 0.00 C ATOM 503 C THR A 33 3.416 -11.670 -2.896 1.00 0.00 C ATOM 504 O THR A 33 2.770 -11.784 -1.874 1.00 0.00 O ATOM 505 CB THR A 33 4.107 -9.306 -3.413 1.00 0.00 C ATOM 506 OG1 THR A 33 5.448 -9.582 -3.790 1.00 0.00 O ATOM 507 CG2 THR A 33 4.028 -9.116 -1.897 1.00 0.00 C ATOM 0 H THR A 33 1.530 -9.724 -2.755 1.00 0.00 H new ATOM 0 HA THR A 33 3.437 -10.817 -4.842 1.00 0.00 H new ATOM 0 HB THR A 33 3.770 -8.394 -3.907 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.023 -8.834 -3.524 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.666 -8.283 -1.601 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.998 -8.904 -1.610 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.364 -10.025 -1.398 1.00 0.00 H new ATOM 515 N ARG A 34 4.305 -12.562 -3.236 1.00 0.00 N ATOM 516 CA ARG A 34 4.538 -13.746 -2.360 1.00 0.00 C ATOM 517 C ARG A 34 5.516 -13.395 -1.237 1.00 0.00 C ATOM 518 O ARG A 34 6.273 -12.449 -1.330 1.00 0.00 O ATOM 519 CB ARG A 34 5.135 -14.812 -3.277 1.00 0.00 C ATOM 520 CG ARG A 34 4.016 -15.487 -4.072 1.00 0.00 C ATOM 521 CD ARG A 34 3.921 -16.960 -3.669 1.00 0.00 C ATOM 522 NE ARG A 34 4.982 -17.642 -4.459 1.00 0.00 N ATOM 523 CZ ARG A 34 5.274 -18.890 -4.215 1.00 0.00 C ATOM 524 NH1 ARG A 34 5.721 -19.237 -3.039 1.00 0.00 N ATOM 525 NH2 ARG A 34 5.121 -19.791 -5.147 1.00 0.00 N ATOM 0 H ARG A 34 4.878 -12.523 -4.079 1.00 0.00 H new ATOM 0 HA ARG A 34 3.620 -14.088 -1.883 1.00 0.00 H new ATOM 0 HB2 ARG A 34 5.856 -14.359 -3.957 1.00 0.00 H new ATOM 0 HB3 ARG A 34 5.675 -15.553 -2.687 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.067 -14.985 -3.883 1.00 0.00 H new ATOM 0 HG3 ARG A 34 4.213 -15.403 -5.141 1.00 0.00 H new ATOM 0 HD2 ARG A 34 4.082 -17.088 -2.599 1.00 0.00 H new ATOM 0 HD3 ARG A 34 2.936 -17.369 -3.895 1.00 0.00 H new ATOM 0 HE ARG A 34 5.480 -17.134 -5.190 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.842 -18.533 -2.311 1.00 0.00 H new ATOM 0 HH12 ARG A 34 5.949 -20.213 -2.848 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.773 -19.520 -6.067 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.349 -20.767 -4.956 1.00 0.00 H new ATOM 539 N ALA A 35 5.503 -14.157 -0.175 1.00 0.00 N ATOM 540 CA ALA A 35 6.428 -13.883 0.966 1.00 0.00 C ATOM 541 C ALA A 35 5.989 -14.680 2.198 1.00 0.00 C ATOM 542 O ALA A 35 6.532 -15.724 2.501 1.00 0.00 O ATOM 543 CB ALA A 35 6.308 -12.380 1.235 1.00 0.00 C ATOM 0 H ALA A 35 4.889 -14.961 -0.048 1.00 0.00 H new ATOM 0 HA ALA A 35 7.454 -14.173 0.740 1.00 0.00 H new ATOM 0 HB1 ALA A 35 6.961 -12.105 2.063 1.00 0.00 H new ATOM 0 HB2 ALA A 35 6.600 -11.826 0.343 1.00 0.00 H new ATOM 0 HB3 ALA A 35 5.277 -12.137 1.491 1.00 0.00 H new ATOM 549 N GLY A 36 5.010 -14.193 2.911 1.00 0.00 N ATOM 550 CA GLY A 36 4.534 -14.920 4.122 1.00 0.00 C ATOM 551 C GLY A 36 3.011 -15.060 4.066 1.00 0.00 C ATOM 552 O GLY A 36 2.282 -14.208 4.534 1.00 0.00 O ATOM 0 H GLY A 36 4.519 -13.323 2.707 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.999 -15.904 4.175 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.828 -14.380 5.022 1.00 0.00 H new ATOM 556 N ASP A 37 2.524 -16.131 3.497 1.00 0.00 N ATOM 557 CA ASP A 37 1.046 -16.329 3.409 1.00 0.00 C ATOM 558 C ASP A 37 0.433 -15.329 2.425 1.00 0.00 C ATOM 559 O ASP A 37 -0.675 -14.864 2.608 1.00 0.00 O ATOM 560 CB ASP A 37 0.524 -16.079 4.825 1.00 0.00 C ATOM 561 CG ASP A 37 -0.311 -17.275 5.282 1.00 0.00 C ATOM 562 OD1 ASP A 37 -0.162 -18.336 4.696 1.00 0.00 O ATOM 563 OD2 ASP A 37 -1.086 -17.112 6.211 1.00 0.00 O ATOM 0 H ASP A 37 3.086 -16.878 3.089 1.00 0.00 H new ATOM 0 HA ASP A 37 0.786 -17.325 3.050 1.00 0.00 H new ATOM 0 HB2 ASP A 37 1.358 -15.923 5.509 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -0.080 -15.172 4.846 1.00 0.00 H new ATOM 568 N GLU A 38 1.145 -14.998 1.384 1.00 0.00 N ATOM 569 CA GLU A 38 0.606 -14.029 0.387 1.00 0.00 C ATOM 570 C GLU A 38 -0.103 -12.867 1.096 1.00 0.00 C ATOM 571 O GLU A 38 -1.276 -12.638 0.878 1.00 0.00 O ATOM 572 CB GLU A 38 -0.392 -14.834 -0.445 1.00 0.00 C ATOM 573 CG GLU A 38 -0.677 -14.098 -1.757 1.00 0.00 C ATOM 574 CD GLU A 38 -1.588 -14.955 -2.638 1.00 0.00 C ATOM 575 OE1 GLU A 38 -2.517 -15.539 -2.105 1.00 0.00 O ATOM 576 OE2 GLU A 38 -1.342 -15.013 -3.832 1.00 0.00 O ATOM 0 H GLU A 38 2.078 -15.357 1.180 1.00 0.00 H new ATOM 0 HA GLU A 38 1.394 -13.591 -0.226 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.009 -15.826 -0.652 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -1.317 -14.974 0.114 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -1.151 -13.138 -1.552 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.257 -13.888 -2.278 1.00 0.00 H new ATOM 583 N PRO A 39 0.632 -12.165 1.924 1.00 0.00 N ATOM 584 CA PRO A 39 0.056 -11.018 2.665 1.00 0.00 C ATOM 585 C PRO A 39 -0.410 -9.932 1.691 1.00 0.00 C ATOM 586 O PRO A 39 0.260 -9.622 0.725 1.00 0.00 O ATOM 587 CB PRO A 39 1.240 -10.531 3.505 1.00 0.00 C ATOM 588 CG PRO A 39 2.460 -11.425 3.208 1.00 0.00 C ATOM 589 CD PRO A 39 2.060 -12.477 2.166 1.00 0.00 C ATOM 0 HA PRO A 39 -0.818 -11.276 3.263 1.00 0.00 H new ATOM 0 HB2 PRO A 39 1.468 -9.491 3.270 1.00 0.00 H new ATOM 0 HB3 PRO A 39 0.992 -10.571 4.566 1.00 0.00 H new ATOM 0 HG2 PRO A 39 3.288 -10.822 2.836 1.00 0.00 H new ATOM 0 HG3 PRO A 39 2.804 -11.910 4.122 1.00 0.00 H new ATOM 0 HD2 PRO A 39 2.653 -12.392 1.256 1.00 0.00 H new ATOM 0 HD3 PRO A 39 2.195 -13.491 2.541 1.00 0.00 H new ATOM 597 N SER A 40 -1.552 -9.352 1.935 1.00 0.00 N ATOM 598 CA SER A 40 -2.058 -8.288 1.020 1.00 0.00 C ATOM 599 C SER A 40 -1.548 -6.916 1.470 1.00 0.00 C ATOM 600 O SER A 40 -2.038 -6.342 2.422 1.00 0.00 O ATOM 601 CB SER A 40 -3.580 -8.356 1.136 1.00 0.00 C ATOM 602 OG SER A 40 -4.162 -7.438 0.221 1.00 0.00 O ATOM 0 H SER A 40 -2.157 -9.568 2.727 1.00 0.00 H new ATOM 0 HA SER A 40 -1.720 -8.432 -0.006 1.00 0.00 H new ATOM 0 HB2 SER A 40 -3.927 -9.367 0.925 1.00 0.00 H new ATOM 0 HB3 SER A 40 -3.890 -8.119 2.154 1.00 0.00 H new ATOM 0 HG SER A 40 -5.139 -7.480 0.292 1.00 0.00 H new ATOM 608 N THR A 41 -0.569 -6.384 0.790 1.00 0.00 N ATOM 609 CA THR A 41 -0.034 -5.049 1.181 1.00 0.00 C ATOM 610 C THR A 41 -0.701 -3.950 0.350 1.00 0.00 C ATOM 611 O THR A 41 -0.740 -4.013 -0.864 1.00 0.00 O ATOM 612 CB THR A 41 1.465 -5.116 0.883 1.00 0.00 C ATOM 613 OG1 THR A 41 2.044 -6.185 1.619 1.00 0.00 O ATOM 614 CG2 THR A 41 2.129 -3.798 1.287 1.00 0.00 C ATOM 0 H THR A 41 -0.118 -6.815 -0.017 1.00 0.00 H new ATOM 0 HA THR A 41 -0.228 -4.817 2.228 1.00 0.00 H new ATOM 0 HB THR A 41 1.616 -5.283 -0.183 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.004 -6.231 1.428 1.00 0.00 H new ATOM 0 HG21 THR A 41 3.197 -3.848 1.074 1.00 0.00 H new ATOM 0 HG22 THR A 41 1.684 -2.979 0.722 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.980 -3.627 2.353 1.00 0.00 H new ATOM 622 N ILE A 42 -1.231 -2.949 0.994 1.00 0.00 N ATOM 623 CA ILE A 42 -1.903 -1.847 0.246 1.00 0.00 C ATOM 624 C ILE A 42 -0.908 -0.720 -0.047 1.00 0.00 C ATOM 625 O ILE A 42 -0.271 -0.196 0.845 1.00 0.00 O ATOM 626 CB ILE A 42 -3.008 -1.353 1.184 1.00 0.00 C ATOM 627 CG1 ILE A 42 -4.202 -2.306 1.115 1.00 0.00 C ATOM 628 CG2 ILE A 42 -3.457 0.052 0.765 1.00 0.00 C ATOM 629 CD1 ILE A 42 -3.742 -3.728 1.437 1.00 0.00 C ATOM 0 H ILE A 42 -1.229 -2.845 2.009 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.297 -2.180 -0.714 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.623 -1.321 2.203 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -4.971 -1.993 1.821 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.649 -2.274 0.121 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -4.243 0.398 1.436 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.609 0.735 0.816 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -3.838 0.023 -0.256 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -4.594 -4.406 1.387 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -2.988 -4.039 0.714 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -3.315 -3.754 2.440 1.00 0.00 H new ATOM 641 N PHE A 43 -0.783 -0.331 -1.284 1.00 0.00 N ATOM 642 CA PHE A 43 0.156 0.776 -1.620 1.00 0.00 C ATOM 643 C PHE A 43 -0.622 2.092 -1.696 1.00 0.00 C ATOM 644 O PHE A 43 -1.709 2.152 -2.238 1.00 0.00 O ATOM 645 CB PHE A 43 0.746 0.405 -2.979 1.00 0.00 C ATOM 646 CG PHE A 43 1.857 -0.598 -2.783 1.00 0.00 C ATOM 647 CD1 PHE A 43 1.566 -1.878 -2.296 1.00 0.00 C ATOM 648 CD2 PHE A 43 3.177 -0.247 -3.086 1.00 0.00 C ATOM 649 CE1 PHE A 43 2.597 -2.808 -2.112 1.00 0.00 C ATOM 650 CE2 PHE A 43 4.208 -1.177 -2.903 1.00 0.00 C ATOM 651 CZ PHE A 43 3.919 -2.457 -2.416 1.00 0.00 C ATOM 0 H PHE A 43 -1.288 -0.730 -2.075 1.00 0.00 H new ATOM 0 HA PHE A 43 0.941 0.908 -0.875 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -0.028 -0.013 -3.622 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.128 1.296 -3.478 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.547 -2.148 -2.062 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.401 0.741 -3.461 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.373 -3.795 -1.736 1.00 0.00 H new ATOM 0 HE2 PHE A 43 5.227 -0.906 -3.138 1.00 0.00 H new ATOM 0 HZ PHE A 43 4.714 -3.174 -2.275 1.00 0.00 H new ATOM 661 N TYR A 44 -0.085 3.138 -1.134 1.00 0.00 N ATOM 662 CA TYR A 44 -0.801 4.445 -1.147 1.00 0.00 C ATOM 663 C TYR A 44 -0.065 5.468 -2.013 1.00 0.00 C ATOM 664 O TYR A 44 0.972 5.961 -1.635 1.00 0.00 O ATOM 665 CB TYR A 44 -0.756 4.914 0.298 1.00 0.00 C ATOM 666 CG TYR A 44 -1.717 4.128 1.146 1.00 0.00 C ATOM 667 CD1 TYR A 44 -3.018 3.877 0.701 1.00 0.00 C ATOM 668 CD2 TYR A 44 -1.304 3.675 2.399 1.00 0.00 C ATOM 669 CE1 TYR A 44 -3.907 3.167 1.520 1.00 0.00 C ATOM 670 CE2 TYR A 44 -2.190 2.973 3.218 1.00 0.00 C ATOM 671 CZ TYR A 44 -3.493 2.718 2.780 1.00 0.00 C ATOM 672 OH TYR A 44 -4.370 2.023 3.587 1.00 0.00 O ATOM 0 H TYR A 44 0.821 3.145 -0.665 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.810 4.343 -1.547 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.255 4.803 0.689 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.003 5.974 0.348 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.337 4.228 -0.269 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.296 3.868 2.736 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.912 2.966 1.179 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.869 2.627 4.189 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.923 1.784 4.426 1.00 0.00 H new ATOM 682 N LYS A 45 -0.601 5.817 -3.147 1.00 0.00 N ATOM 683 CA LYS A 45 0.082 6.837 -4.000 1.00 0.00 C ATOM 684 C LYS A 45 -0.440 8.241 -3.698 1.00 0.00 C ATOM 685 O LYS A 45 -1.552 8.591 -4.033 1.00 0.00 O ATOM 686 CB LYS A 45 -0.225 6.451 -5.444 1.00 0.00 C ATOM 687 CG LYS A 45 1.056 6.011 -6.147 1.00 0.00 C ATOM 688 CD LYS A 45 0.818 5.980 -7.654 1.00 0.00 C ATOM 689 CE LYS A 45 1.660 7.065 -8.330 1.00 0.00 C ATOM 690 NZ LYS A 45 2.006 6.505 -9.666 1.00 0.00 N ATOM 0 H LYS A 45 -1.474 5.446 -3.521 1.00 0.00 H new ATOM 0 HA LYS A 45 1.155 6.855 -3.809 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -0.958 5.644 -5.466 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.667 7.297 -5.970 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.869 6.697 -5.910 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.358 5.025 -5.794 1.00 0.00 H new ATOM 0 HD2 LYS A 45 1.080 5.000 -8.054 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.239 6.139 -7.869 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.102 7.996 -8.425 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.556 7.288 -7.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.584 7.192 -10.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 2.542 5.622 -9.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 1.133 6.309 -10.197 1.00 0.00 H new ATOM 704 N CYS A 46 0.367 9.050 -3.079 1.00 0.00 N ATOM 705 CA CYS A 46 -0.056 10.442 -2.758 1.00 0.00 C ATOM 706 C CYS A 46 -0.645 11.109 -4.007 1.00 0.00 C ATOM 707 O CYS A 46 -0.112 10.998 -5.093 1.00 0.00 O ATOM 708 CB CYS A 46 1.241 11.125 -2.313 1.00 0.00 C ATOM 709 SG CYS A 46 1.133 12.919 -2.526 1.00 0.00 S ATOM 0 H CYS A 46 1.311 8.807 -2.778 1.00 0.00 H new ATOM 0 HA CYS A 46 -0.829 10.497 -1.992 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.440 10.890 -1.267 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.079 10.736 -2.892 1.00 0.00 H new ATOM 715 N THR A 47 -1.747 11.791 -3.858 1.00 0.00 N ATOM 716 CA THR A 47 -2.382 12.456 -5.033 1.00 0.00 C ATOM 717 C THR A 47 -1.831 13.875 -5.210 1.00 0.00 C ATOM 718 O THR A 47 -2.574 14.820 -5.381 1.00 0.00 O ATOM 719 CB THR A 47 -3.878 12.503 -4.707 1.00 0.00 C ATOM 720 OG1 THR A 47 -4.129 13.570 -3.803 1.00 0.00 O ATOM 721 CG2 THR A 47 -4.313 11.180 -4.070 1.00 0.00 C ATOM 0 H THR A 47 -2.237 11.917 -2.972 1.00 0.00 H new ATOM 0 HA THR A 47 -2.181 11.920 -5.961 1.00 0.00 H new ATOM 0 HB THR A 47 -4.443 12.660 -5.626 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.934 14.424 -4.243 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.378 11.219 -3.840 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.122 10.362 -4.764 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.750 11.016 -3.151 1.00 0.00 H new ATOM 729 N LYS A 48 -0.535 14.031 -5.173 1.00 0.00 N ATOM 730 CA LYS A 48 0.054 15.391 -5.344 1.00 0.00 C ATOM 731 C LYS A 48 1.408 15.299 -6.050 1.00 0.00 C ATOM 732 O LYS A 48 1.555 15.701 -7.187 1.00 0.00 O ATOM 733 CB LYS A 48 0.234 15.933 -3.926 1.00 0.00 C ATOM 734 CG LYS A 48 0.928 17.294 -3.986 1.00 0.00 C ATOM 735 CD LYS A 48 0.559 18.112 -2.746 1.00 0.00 C ATOM 736 CE LYS A 48 0.213 19.543 -3.163 1.00 0.00 C ATOM 737 NZ LYS A 48 1.436 20.050 -3.844 1.00 0.00 N ATOM 0 H LYS A 48 0.139 13.279 -5.032 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.581 16.036 -5.951 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.735 16.028 -3.436 1.00 0.00 H new ATOM 0 HB3 LYS A 48 0.825 15.237 -3.331 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.009 17.161 -4.038 1.00 0.00 H new ATOM 0 HG3 LYS A 48 0.629 17.827 -4.888 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.289 17.656 -2.235 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.390 18.118 -2.041 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -0.648 19.563 -3.831 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -0.041 20.156 -2.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 1.525 21.073 -3.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.273 19.565 -3.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 1.366 19.866 -4.865 1.00 0.00 H new ATOM 751 N CYS A 49 2.401 14.777 -5.383 1.00 0.00 N ATOM 752 CA CYS A 49 3.746 14.667 -6.017 1.00 0.00 C ATOM 753 C CYS A 49 3.880 13.336 -6.758 1.00 0.00 C ATOM 754 O CYS A 49 4.716 13.178 -7.626 1.00 0.00 O ATOM 755 CB CYS A 49 4.740 14.741 -4.858 1.00 0.00 C ATOM 756 SG CYS A 49 4.646 13.220 -3.881 1.00 0.00 S ATOM 0 H CYS A 49 2.340 14.423 -4.429 1.00 0.00 H new ATOM 0 HA CYS A 49 3.919 15.454 -6.752 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.751 14.878 -5.241 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.518 15.603 -4.230 1.00 0.00 H new ATOM 762 N GLY A 50 3.063 12.378 -6.427 1.00 0.00 N ATOM 763 CA GLY A 50 3.144 11.062 -7.118 1.00 0.00 C ATOM 764 C GLY A 50 4.097 10.135 -6.359 1.00 0.00 C ATOM 765 O GLY A 50 5.000 9.559 -6.933 1.00 0.00 O ATOM 0 H GLY A 50 2.343 12.448 -5.708 1.00 0.00 H new ATOM 0 HA2 GLY A 50 2.154 10.611 -7.177 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.494 11.199 -8.141 1.00 0.00 H new ATOM 769 N HIS A 51 3.895 9.970 -5.079 1.00 0.00 N ATOM 770 CA HIS A 51 4.783 9.064 -4.300 1.00 0.00 C ATOM 771 C HIS A 51 3.929 7.964 -3.679 1.00 0.00 C ATOM 772 O HIS A 51 2.792 8.192 -3.318 1.00 0.00 O ATOM 773 CB HIS A 51 5.406 9.943 -3.214 1.00 0.00 C ATOM 774 CG HIS A 51 6.159 9.080 -2.237 1.00 0.00 C ATOM 775 ND1 HIS A 51 7.099 8.149 -2.646 1.00 0.00 N ATOM 776 CD2 HIS A 51 6.121 8.996 -0.865 1.00 0.00 C ATOM 777 CE1 HIS A 51 7.586 7.551 -1.542 1.00 0.00 C ATOM 778 NE2 HIS A 51 7.022 8.029 -0.431 1.00 0.00 N ATOM 0 H HIS A 51 3.155 10.423 -4.542 1.00 0.00 H new ATOM 0 HA HIS A 51 5.552 8.590 -4.910 1.00 0.00 H new ATOM 0 HB2 HIS A 51 6.079 10.673 -3.664 1.00 0.00 H new ATOM 0 HB3 HIS A 51 4.629 10.504 -2.695 1.00 0.00 H new ATOM 0 HD2 HIS A 51 5.488 9.590 -0.222 1.00 0.00 H new ATOM 0 HE1 HIS A 51 8.341 6.779 -1.554 1.00 0.00 H new ATOM 0 HE2 HIS A 51 7.211 7.746 0.531 1.00 0.00 H new ATOM 786 N THR A 52 4.439 6.773 -3.555 1.00 0.00 N ATOM 787 CA THR A 52 3.598 5.704 -2.958 1.00 0.00 C ATOM 788 C THR A 52 4.408 4.807 -2.015 1.00 0.00 C ATOM 789 O THR A 52 5.553 4.486 -2.263 1.00 0.00 O ATOM 790 CB THR A 52 3.028 4.921 -4.149 1.00 0.00 C ATOM 791 OG1 THR A 52 1.701 4.521 -3.840 1.00 0.00 O ATOM 792 CG2 THR A 52 3.869 3.678 -4.449 1.00 0.00 C ATOM 0 H THR A 52 5.381 6.497 -3.834 1.00 0.00 H new ATOM 0 HA THR A 52 2.802 6.117 -2.339 1.00 0.00 H new ATOM 0 HB THR A 52 3.043 5.565 -5.028 1.00 0.00 H new ATOM 0 HG1 THR A 52 1.677 3.552 -3.696 1.00 0.00 H new ATOM 0 HG21 THR A 52 3.440 3.145 -5.297 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.889 3.978 -4.687 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.877 3.025 -3.576 1.00 0.00 H new ATOM 800 N TRP A 53 3.797 4.395 -0.941 1.00 0.00 N ATOM 801 CA TRP A 53 4.488 3.506 0.033 1.00 0.00 C ATOM 802 C TRP A 53 3.625 2.261 0.264 1.00 0.00 C ATOM 803 O TRP A 53 2.896 1.843 -0.613 1.00 0.00 O ATOM 804 CB TRP A 53 4.627 4.344 1.310 1.00 0.00 C ATOM 805 CG TRP A 53 3.329 5.024 1.610 1.00 0.00 C ATOM 806 CD1 TRP A 53 2.460 4.645 2.573 1.00 0.00 C ATOM 807 CD2 TRP A 53 2.742 6.191 0.964 1.00 0.00 C ATOM 808 NE1 TRP A 53 1.374 5.502 2.557 1.00 0.00 N ATOM 809 CE2 TRP A 53 1.501 6.471 1.581 1.00 0.00 C ATOM 810 CE3 TRP A 53 3.159 7.024 -0.090 1.00 0.00 C ATOM 811 CZ2 TRP A 53 0.703 7.537 1.167 1.00 0.00 C ATOM 812 CZ3 TRP A 53 2.356 8.099 -0.506 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.130 8.351 0.122 1.00 0.00 C ATOM 0 H TRP A 53 2.838 4.639 -0.694 1.00 0.00 H new ATOM 0 HA TRP A 53 5.464 3.161 -0.310 1.00 0.00 H new ATOM 0 HB2 TRP A 53 4.916 3.706 2.145 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.417 5.085 1.186 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.592 3.810 3.245 1.00 0.00 H new ATOM 0 HE1 TRP A 53 0.577 5.427 3.189 1.00 0.00 H new ATOM 0 HE3 TRP A 53 4.102 6.836 -0.582 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -0.241 7.730 1.655 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.686 8.735 -1.314 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.516 9.177 -0.205 1.00 0.00 H new ATOM 824 N ARG A 54 3.686 1.660 1.420 1.00 0.00 N ATOM 825 CA ARG A 54 2.850 0.448 1.656 1.00 0.00 C ATOM 826 C ARG A 54 2.114 0.551 2.993 1.00 0.00 C ATOM 827 O ARG A 54 2.475 1.325 3.857 1.00 0.00 O ATOM 828 CB ARG A 54 3.835 -0.720 1.671 1.00 0.00 C ATOM 829 CG ARG A 54 4.972 -0.417 2.648 1.00 0.00 C ATOM 830 CD ARG A 54 6.004 -1.546 2.592 1.00 0.00 C ATOM 831 NE ARG A 54 7.102 -1.020 1.736 1.00 0.00 N ATOM 832 CZ ARG A 54 8.320 -0.966 2.199 1.00 0.00 C ATOM 833 NH1 ARG A 54 8.540 -0.506 3.401 1.00 0.00 N ATOM 834 NH2 ARG A 54 9.317 -1.372 1.463 1.00 0.00 N ATOM 0 H ARG A 54 4.271 1.951 2.203 1.00 0.00 H new ATOM 0 HA ARG A 54 2.085 0.326 0.889 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.324 -1.637 1.965 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.235 -0.885 0.671 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.442 0.533 2.393 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.580 -0.318 3.660 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.367 -1.799 3.588 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.574 -2.454 2.169 1.00 0.00 H new ATOM 0 HE ARG A 54 6.902 -0.702 0.788 1.00 0.00 H new ATOM 0 HH11 ARG A 54 7.760 -0.189 3.977 1.00 0.00 H new ATOM 0 HH12 ARG A 54 9.492 -0.463 3.764 1.00 0.00 H new ATOM 0 HH21 ARG A 54 9.145 -1.732 0.524 1.00 0.00 H new ATOM 0 HH22 ARG A 54 10.269 -1.329 1.826 1.00 0.00 H new ATOM 848 N SER A 55 1.079 -0.226 3.163 1.00 0.00 N ATOM 849 CA SER A 55 0.307 -0.181 4.435 1.00 0.00 C ATOM 850 C SER A 55 0.562 -1.452 5.250 1.00 0.00 C ATOM 851 O SER A 55 -0.214 -1.819 6.110 1.00 0.00 O ATOM 852 CB SER A 55 -1.156 -0.106 3.995 1.00 0.00 C ATOM 853 OG SER A 55 -1.246 0.644 2.791 1.00 0.00 O ATOM 0 H SER A 55 0.734 -0.892 2.472 1.00 0.00 H new ATOM 0 HA SER A 55 0.589 0.661 5.068 1.00 0.00 H new ATOM 0 HB2 SER A 55 -1.554 -1.109 3.843 1.00 0.00 H new ATOM 0 HB3 SER A 55 -1.759 0.361 4.774 1.00 0.00 H new ATOM 0 HG SER A 55 -1.379 1.591 3.005 1.00 0.00 H new ATOM 859 N TYR A 56 1.649 -2.126 4.984 1.00 0.00 N ATOM 860 CA TYR A 56 1.959 -3.374 5.739 1.00 0.00 C ATOM 861 C TYR A 56 1.966 -3.097 7.245 1.00 0.00 C ATOM 862 O TYR A 56 2.895 -2.521 7.777 1.00 0.00 O ATOM 863 CB TYR A 56 3.352 -3.787 5.261 1.00 0.00 C ATOM 864 CG TYR A 56 3.779 -5.046 5.978 1.00 0.00 C ATOM 865 CD1 TYR A 56 3.006 -6.208 5.871 1.00 0.00 C ATOM 866 CD2 TYR A 56 4.945 -5.049 6.753 1.00 0.00 C ATOM 867 CE1 TYR A 56 3.400 -7.374 6.538 1.00 0.00 C ATOM 868 CE2 TYR A 56 5.340 -6.216 7.418 1.00 0.00 C ATOM 869 CZ TYR A 56 4.566 -7.378 7.312 1.00 0.00 C ATOM 870 OH TYR A 56 4.955 -8.527 7.970 1.00 0.00 O ATOM 0 H TYR A 56 2.336 -1.866 4.276 1.00 0.00 H new ATOM 0 HA TYR A 56 1.219 -4.156 5.567 1.00 0.00 H new ATOM 0 HB2 TYR A 56 3.343 -3.954 4.184 1.00 0.00 H new ATOM 0 HB3 TYR A 56 4.066 -2.986 5.453 1.00 0.00 H new ATOM 0 HD1 TYR A 56 2.106 -6.205 5.274 1.00 0.00 H new ATOM 0 HD2 TYR A 56 5.540 -4.151 6.838 1.00 0.00 H new ATOM 0 HE1 TYR A 56 2.804 -8.271 6.455 1.00 0.00 H new ATOM 0 HE2 TYR A 56 6.242 -6.220 8.013 1.00 0.00 H new ATOM 0 HH TYR A 56 5.786 -8.358 8.460 1.00 0.00 H new ATOM 880 N GLU A 57 0.936 -3.506 7.938 1.00 0.00 N ATOM 881 CA GLU A 57 0.884 -3.270 9.410 1.00 0.00 C ATOM 882 C GLU A 57 0.997 -4.597 10.164 1.00 0.00 C ATOM 883 O GLU A 57 0.206 -4.812 11.067 1.00 0.00 O ATOM 884 CB GLU A 57 -0.481 -2.626 9.661 1.00 0.00 C ATOM 885 CG GLU A 57 -1.591 -3.610 9.282 1.00 0.00 C ATOM 886 CD GLU A 57 -2.335 -4.054 10.545 1.00 0.00 C ATOM 887 OE1 GLU A 57 -2.809 -3.190 11.264 1.00 0.00 O ATOM 888 OE2 GLU A 57 -2.417 -5.250 10.771 1.00 0.00 O ATOM 889 OXT GLU A 57 1.874 -5.375 9.825 1.00 0.00 O ATOM 0 H GLU A 57 0.129 -3.993 7.548 1.00 0.00 H new ATOM 0 HA GLU A 57 1.703 -2.638 9.755 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -0.574 -2.344 10.710 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -0.576 -1.712 9.075 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -2.285 -3.141 8.585 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -1.166 -4.476 8.774 1.00 0.00 H new TER 896 GLU A 57 HETATM 897 ZN ZN A 58 3.279 13.610 -2.075 1.00 0.00 ZN