USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=16 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= -7.2! C(o=-8.1!,f=-9.4!) USER MOD Set 1.2: A 47 THR OG1 : rot 150:sc= -0.953 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= -0.15 X(o=-0.15,f=-0.27) 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) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -170:sc= -0.157 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.00204 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= -0.351 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl -162:sc= -0.035 (180deg=-0.484) USER MOD Single : A 32 GLN : amide:sc= -0.648 K(o=-0.65,f=-4.4!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 110:sc= -0.481 USER MOD Single : A 41 THR OG1 : rot 72:sc= 0.0437 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 HIS : no HD1:sc= -0.25 K(o=-0.25,f=-0.82) USER MOD Single : A 52 THR OG1 : rot -148:sc= -4.61! USER MOD Single : A 55 SER OG : rot -136:sc= -2.29! USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.833 -0.338 -21.397 1.00 0.00 N ATOM 2 CA GLY A 1 12.043 0.695 -20.667 1.00 0.00 C ATOM 3 C GLY A 1 11.584 1.774 -21.647 1.00 0.00 C ATOM 4 O GLY A 1 12.230 2.790 -21.815 1.00 0.00 O ATOM 0 H1 GLY A 1 13.145 -1.072 -20.730 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.241 -0.770 -22.135 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.664 0.107 -21.836 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.180 0.235 -20.186 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.648 1.140 -19.877 1.00 0.00 H new ATOM 10 N SER A 2 10.474 1.564 -22.297 1.00 0.00 N ATOM 11 CA SER A 2 9.973 2.579 -23.268 1.00 0.00 C ATOM 12 C SER A 2 8.462 2.762 -23.109 1.00 0.00 C ATOM 13 O SER A 2 7.947 3.860 -23.189 1.00 0.00 O ATOM 14 CB SER A 2 10.300 2.001 -24.644 1.00 0.00 C ATOM 15 OG SER A 2 10.457 0.592 -24.537 1.00 0.00 O ATOM 0 H SER A 2 9.891 0.733 -22.199 1.00 0.00 H new ATOM 0 HA SER A 2 10.429 3.558 -23.116 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.503 2.237 -25.349 1.00 0.00 H new ATOM 0 HB3 SER A 2 11.213 2.452 -25.033 1.00 0.00 H new ATOM 0 HG SER A 2 10.665 0.218 -25.419 1.00 0.00 H new ATOM 21 N HIS A 3 7.748 1.694 -22.883 1.00 0.00 N ATOM 22 CA HIS A 3 6.270 1.805 -22.717 1.00 0.00 C ATOM 23 C HIS A 3 5.909 1.880 -21.232 1.00 0.00 C ATOM 24 O HIS A 3 6.762 1.794 -20.370 1.00 0.00 O ATOM 25 CB HIS A 3 5.706 0.528 -23.342 1.00 0.00 C ATOM 26 CG HIS A 3 4.338 0.803 -23.901 1.00 0.00 C ATOM 27 ND1 HIS A 3 4.092 1.852 -24.773 1.00 0.00 N ATOM 28 CD2 HIS A 3 3.131 0.173 -23.723 1.00 0.00 C ATOM 29 CE1 HIS A 3 2.784 1.823 -25.083 1.00 0.00 C ATOM 30 NE2 HIS A 3 2.150 0.819 -24.470 1.00 0.00 N ATOM 0 H HIS A 3 8.123 0.749 -22.806 1.00 0.00 H new ATOM 0 HA HIS A 3 5.867 2.702 -23.187 1.00 0.00 H new ATOM 0 HB2 HIS A 3 6.369 0.174 -24.132 1.00 0.00 H new ATOM 0 HB3 HIS A 3 5.652 -0.262 -22.593 1.00 0.00 H new ATOM 0 HD2 HIS A 3 2.968 -0.693 -23.098 1.00 0.00 H new ATOM 0 HE1 HIS A 3 2.304 2.526 -25.747 1.00 0.00 H new ATOM 0 HE2 HIS A 3 1.161 0.578 -24.535 1.00 0.00 H new ATOM 38 N MET A 4 4.651 2.038 -20.925 1.00 0.00 N ATOM 39 CA MET A 4 4.236 2.117 -19.496 1.00 0.00 C ATOM 40 C MET A 4 2.718 1.968 -19.378 1.00 0.00 C ATOM 41 O MET A 4 2.016 1.852 -20.363 1.00 0.00 O ATOM 42 CB MET A 4 4.677 3.505 -19.029 1.00 0.00 C ATOM 43 CG MET A 4 4.041 4.570 -19.922 1.00 0.00 C ATOM 44 SD MET A 4 3.749 6.072 -18.956 1.00 0.00 S ATOM 45 CE MET A 4 2.009 6.292 -19.400 1.00 0.00 C ATOM 0 H MET A 4 3.892 2.116 -21.602 1.00 0.00 H new ATOM 0 HA MET A 4 4.681 1.325 -18.893 1.00 0.00 H new ATOM 0 HB2 MET A 4 4.382 3.662 -17.991 1.00 0.00 H new ATOM 0 HB3 MET A 4 5.763 3.585 -19.067 1.00 0.00 H new ATOM 0 HG2 MET A 4 4.694 4.789 -20.766 1.00 0.00 H new ATOM 0 HG3 MET A 4 3.101 4.201 -20.333 1.00 0.00 H new ATOM 0 HE1 MET A 4 1.617 7.180 -18.905 1.00 0.00 H new ATOM 0 HE2 MET A 4 1.921 6.410 -20.480 1.00 0.00 H new ATOM 0 HE3 MET A 4 1.439 5.418 -19.083 1.00 0.00 H new ATOM 55 N GLU A 5 2.205 1.973 -18.178 1.00 0.00 N ATOM 56 CA GLU A 5 0.733 1.832 -17.998 1.00 0.00 C ATOM 57 C GLU A 5 0.333 2.261 -16.584 1.00 0.00 C ATOM 58 O GLU A 5 -0.140 1.468 -15.794 1.00 0.00 O ATOM 59 CB GLU A 5 0.449 0.344 -18.208 1.00 0.00 C ATOM 60 CG GLU A 5 -0.353 0.155 -19.498 1.00 0.00 C ATOM 61 CD GLU A 5 -0.238 -1.298 -19.962 1.00 0.00 C ATOM 62 OE1 GLU A 5 -0.011 -2.152 -19.121 1.00 0.00 O ATOM 63 OE2 GLU A 5 -0.378 -1.532 -21.151 1.00 0.00 O ATOM 0 H GLU A 5 2.741 2.069 -17.316 1.00 0.00 H new ATOM 0 HA GLU A 5 0.169 2.455 -18.692 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.385 -0.211 -18.264 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.107 -0.054 -17.360 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.399 0.412 -19.330 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.020 0.826 -20.272 1.00 0.00 H new ATOM 70 N GLN A 6 0.519 3.510 -16.259 1.00 0.00 N ATOM 71 CA GLN A 6 0.150 3.990 -14.897 1.00 0.00 C ATOM 72 C GLN A 6 -1.240 4.631 -14.922 1.00 0.00 C ATOM 73 O GLN A 6 -1.712 5.073 -15.950 1.00 0.00 O ATOM 74 CB GLN A 6 1.215 5.029 -14.543 1.00 0.00 C ATOM 75 CG GLN A 6 2.526 4.321 -14.192 1.00 0.00 C ATOM 76 CD GLN A 6 3.047 4.847 -12.854 1.00 0.00 C ATOM 77 OE1 GLN A 6 3.343 6.018 -12.722 1.00 0.00 O ATOM 78 NE2 GLN A 6 3.173 4.025 -11.850 1.00 0.00 N ATOM 0 H GLN A 6 0.911 4.220 -16.878 1.00 0.00 H new ATOM 0 HA GLN A 6 0.112 3.180 -14.168 1.00 0.00 H new ATOM 0 HB2 GLN A 6 1.369 5.707 -15.382 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.881 5.635 -13.701 1.00 0.00 H new ATOM 0 HG2 GLN A 6 2.366 3.244 -14.134 1.00 0.00 H new ATOM 0 HG3 GLN A 6 3.265 4.492 -14.975 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.924 3.042 -11.961 1.00 0.00 H new ATOM 0 HE22 GLN A 6 3.520 4.365 -10.953 1.00 0.00 H new ATOM 87 N ASP A 7 -1.896 4.687 -13.795 1.00 0.00 N ATOM 88 CA ASP A 7 -3.255 5.302 -13.752 1.00 0.00 C ATOM 89 C ASP A 7 -3.409 6.148 -12.487 1.00 0.00 C ATOM 90 O ASP A 7 -2.929 5.792 -11.428 1.00 0.00 O ATOM 91 CB ASP A 7 -4.227 4.122 -13.729 1.00 0.00 C ATOM 92 CG ASP A 7 -4.267 3.463 -15.109 1.00 0.00 C ATOM 93 OD1 ASP A 7 -4.198 4.185 -16.090 1.00 0.00 O ATOM 94 OD2 ASP A 7 -4.369 2.249 -15.162 1.00 0.00 O ATOM 0 H ASP A 7 -1.551 4.334 -12.902 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.437 5.961 -14.601 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.916 3.396 -12.977 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.223 4.464 -13.449 1.00 0.00 H new ATOM 99 N LEU A 8 -4.073 7.265 -12.586 1.00 0.00 N ATOM 100 CA LEU A 8 -4.255 8.133 -11.387 1.00 0.00 C ATOM 101 C LEU A 8 -5.707 8.608 -11.293 1.00 0.00 C ATOM 102 O LEU A 8 -6.361 8.440 -10.284 1.00 0.00 O ATOM 103 CB LEU A 8 -3.311 9.314 -11.610 1.00 0.00 C ATOM 104 CG LEU A 8 -1.896 8.923 -11.183 1.00 0.00 C ATOM 105 CD1 LEU A 8 -1.096 8.477 -12.408 1.00 0.00 C ATOM 106 CD2 LEU A 8 -1.208 10.126 -10.536 1.00 0.00 C ATOM 0 H LEU A 8 -4.498 7.616 -13.444 1.00 0.00 H new ATOM 0 HA LEU A 8 -4.036 7.608 -10.457 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.318 9.606 -12.660 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.650 10.177 -11.037 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.948 8.104 -10.466 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.087 8.199 -12.102 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.585 7.619 -12.869 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.044 9.295 -13.126 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.199 9.848 -10.231 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.158 10.945 -11.253 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.776 10.443 -9.662 1.00 0.00 H new ATOM 118 N LYS A 9 -6.219 9.198 -12.339 1.00 0.00 N ATOM 119 CA LYS A 9 -7.631 9.677 -12.305 1.00 0.00 C ATOM 120 C LYS A 9 -8.548 8.564 -11.794 1.00 0.00 C ATOM 121 O LYS A 9 -9.612 8.816 -11.263 1.00 0.00 O ATOM 122 CB LYS A 9 -7.967 10.021 -13.757 1.00 0.00 C ATOM 123 CG LYS A 9 -8.482 11.460 -13.837 1.00 0.00 C ATOM 124 CD LYS A 9 -9.081 11.713 -15.221 1.00 0.00 C ATOM 125 CE LYS A 9 -8.464 12.979 -15.821 1.00 0.00 C ATOM 126 NZ LYS A 9 -7.961 12.565 -17.160 1.00 0.00 N ATOM 0 H LYS A 9 -5.722 9.369 -13.213 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.764 10.532 -11.642 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.082 9.905 -14.383 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.720 9.332 -14.140 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.234 11.631 -13.067 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.668 12.160 -13.648 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.892 10.860 -15.872 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -10.163 11.823 -15.146 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.203 13.776 -15.906 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.656 13.359 -15.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.523 13.381 -17.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.255 11.810 -17.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.753 12.215 -17.735 1.00 0.00 H new ATOM 140 N THR A 10 -8.142 7.334 -11.948 1.00 0.00 N ATOM 141 CA THR A 10 -8.985 6.201 -11.470 1.00 0.00 C ATOM 142 C THR A 10 -8.551 5.775 -10.067 1.00 0.00 C ATOM 143 O THR A 10 -7.803 6.463 -9.402 1.00 0.00 O ATOM 144 CB THR A 10 -8.734 5.074 -12.476 1.00 0.00 C ATOM 145 OG1 THR A 10 -7.449 5.240 -13.058 1.00 0.00 O ATOM 146 CG2 THR A 10 -9.801 5.119 -13.571 1.00 0.00 C ATOM 0 H THR A 10 -7.261 7.064 -12.385 1.00 0.00 H new ATOM 0 HA THR A 10 -10.040 6.466 -11.407 1.00 0.00 H new ATOM 0 HB THR A 10 -8.781 4.112 -11.965 1.00 0.00 H new ATOM 0 HG1 THR A 10 -7.348 4.620 -13.810 1.00 0.00 H new ATOM 0 HG21 THR A 10 -9.622 4.317 -14.287 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.787 4.993 -13.124 1.00 0.00 H new ATOM 0 HG23 THR A 10 -9.756 6.080 -14.084 1.00 0.00 H new ATOM 154 N LEU A 11 -9.016 4.645 -9.613 1.00 0.00 N ATOM 155 CA LEU A 11 -8.633 4.170 -8.251 1.00 0.00 C ATOM 156 C LEU A 11 -9.148 5.147 -7.186 1.00 0.00 C ATOM 157 O LEU A 11 -8.720 6.283 -7.142 1.00 0.00 O ATOM 158 CB LEU A 11 -7.102 4.154 -8.245 1.00 0.00 C ATOM 159 CG LEU A 11 -6.582 3.546 -9.548 1.00 0.00 C ATOM 160 CD1 LEU A 11 -5.055 3.503 -9.514 1.00 0.00 C ATOM 161 CD2 LEU A 11 -7.129 2.125 -9.702 1.00 0.00 C ATOM 0 H LEU A 11 -9.646 4.028 -10.126 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.056 3.190 -8.028 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.720 5.168 -8.129 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.739 3.577 -7.394 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.911 4.155 -10.390 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.682 3.070 -10.442 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.665 4.515 -9.404 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.727 2.894 -8.672 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.759 1.691 -10.631 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.800 1.515 -8.860 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -8.218 2.155 -9.725 1.00 0.00 H new ATOM 173 N PRO A 12 -10.044 4.681 -6.347 1.00 0.00 N ATOM 174 CA PRO A 12 -10.592 5.545 -5.275 1.00 0.00 C ATOM 175 C PRO A 12 -9.458 6.033 -4.371 1.00 0.00 C ATOM 176 O PRO A 12 -8.600 5.271 -3.976 1.00 0.00 O ATOM 177 CB PRO A 12 -11.535 4.597 -4.527 1.00 0.00 C ATOM 178 CG PRO A 12 -11.492 3.215 -5.209 1.00 0.00 C ATOM 179 CD PRO A 12 -10.550 3.290 -6.418 1.00 0.00 C ATOM 0 HA PRO A 12 -11.095 6.442 -5.636 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.235 4.512 -3.483 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.551 4.991 -4.536 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.145 2.458 -4.506 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.492 2.920 -5.527 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.743 2.561 -6.349 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.075 3.097 -7.354 1.00 0.00 H new ATOM 187 N THR A 13 -9.437 7.297 -4.050 1.00 0.00 N ATOM 188 CA THR A 13 -8.343 7.824 -3.182 1.00 0.00 C ATOM 189 C THR A 13 -8.706 7.677 -1.704 1.00 0.00 C ATOM 190 O THR A 13 -9.859 7.558 -1.341 1.00 0.00 O ATOM 191 CB THR A 13 -8.214 9.301 -3.549 1.00 0.00 C ATOM 192 OG1 THR A 13 -9.438 9.966 -3.264 1.00 0.00 O ATOM 193 CG2 THR A 13 -7.892 9.434 -5.038 1.00 0.00 C ATOM 0 H THR A 13 -10.126 7.987 -4.349 1.00 0.00 H new ATOM 0 HA THR A 13 -7.411 7.279 -3.334 1.00 0.00 H new ATOM 0 HB THR A 13 -7.411 9.752 -2.966 1.00 0.00 H new ATOM 0 HG1 THR A 13 -9.357 10.914 -3.497 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.800 10.489 -5.298 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.953 8.924 -5.254 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.693 8.984 -5.625 1.00 0.00 H new ATOM 201 N THR A 14 -7.721 7.699 -0.849 1.00 0.00 N ATOM 202 CA THR A 14 -7.989 7.578 0.612 1.00 0.00 C ATOM 203 C THR A 14 -7.305 8.728 1.348 1.00 0.00 C ATOM 204 O THR A 14 -6.330 9.281 0.878 1.00 0.00 O ATOM 205 CB THR A 14 -7.380 6.237 1.027 1.00 0.00 C ATOM 206 OG1 THR A 14 -7.670 5.991 2.397 1.00 0.00 O ATOM 207 CG2 THR A 14 -5.864 6.276 0.825 1.00 0.00 C ATOM 0 H THR A 14 -6.737 7.796 -1.101 1.00 0.00 H new ATOM 0 HA THR A 14 -9.052 7.622 0.848 1.00 0.00 H new ATOM 0 HB THR A 14 -7.805 5.441 0.415 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.282 5.132 2.664 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.433 5.320 1.121 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.642 6.464 -0.225 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.436 7.072 1.435 1.00 0.00 H new ATOM 215 N LYS A 15 -7.800 9.098 2.493 1.00 0.00 N ATOM 216 CA LYS A 15 -7.165 10.219 3.239 1.00 0.00 C ATOM 217 C LYS A 15 -5.922 9.725 3.979 1.00 0.00 C ATOM 218 O LYS A 15 -6.001 8.939 4.903 1.00 0.00 O ATOM 219 CB LYS A 15 -8.228 10.699 4.228 1.00 0.00 C ATOM 220 CG LYS A 15 -9.551 10.918 3.492 1.00 0.00 C ATOM 221 CD LYS A 15 -9.917 12.404 3.532 1.00 0.00 C ATOM 222 CE LYS A 15 -11.208 12.591 4.333 1.00 0.00 C ATOM 223 NZ LYS A 15 -10.979 13.814 5.153 1.00 0.00 N ATOM 0 H LYS A 15 -8.612 8.676 2.944 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.840 11.021 2.576 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.359 9.964 5.022 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.906 11.626 4.702 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.465 10.581 2.459 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.340 10.326 3.956 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.108 12.976 3.987 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.047 12.785 2.519 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -12.067 12.713 3.674 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.410 11.725 4.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.822 14.008 5.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.159 13.666 5.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.796 14.623 4.526 1.00 0.00 H new ATOM 237 N ILE A 16 -4.777 10.190 3.574 1.00 0.00 N ATOM 238 CA ILE A 16 -3.512 9.772 4.235 1.00 0.00 C ATOM 239 C ILE A 16 -2.485 10.889 4.075 1.00 0.00 C ATOM 240 O ILE A 16 -2.803 11.958 3.604 1.00 0.00 O ATOM 241 CB ILE A 16 -3.075 8.504 3.495 1.00 0.00 C ATOM 242 CG1 ILE A 16 -2.049 7.749 4.339 1.00 0.00 C ATOM 243 CG2 ILE A 16 -2.450 8.871 2.146 1.00 0.00 C ATOM 244 CD1 ILE A 16 -2.265 6.244 4.172 1.00 0.00 C ATOM 0 H ILE A 16 -4.662 10.849 2.804 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.623 9.580 5.302 1.00 0.00 H new ATOM 0 HB ILE A 16 -3.948 7.874 3.325 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -1.039 8.019 4.031 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.148 8.028 5.388 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.143 7.962 1.628 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.181 9.405 1.539 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.580 9.507 2.309 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.534 5.703 4.773 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.271 5.982 4.501 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.144 5.973 3.123 1.00 0.00 H new ATOM 256 N THR A 17 -1.264 10.672 4.455 1.00 0.00 N ATOM 257 CA THR A 17 -0.263 11.762 4.296 1.00 0.00 C ATOM 258 C THR A 17 0.905 11.307 3.426 1.00 0.00 C ATOM 259 O THR A 17 1.078 10.134 3.156 1.00 0.00 O ATOM 260 CB THR A 17 0.206 12.098 5.706 1.00 0.00 C ATOM 261 OG1 THR A 17 -0.700 11.550 6.654 1.00 0.00 O ATOM 262 CG2 THR A 17 0.254 13.617 5.857 1.00 0.00 C ATOM 0 H THR A 17 -0.916 9.804 4.862 1.00 0.00 H new ATOM 0 HA THR A 17 -0.693 12.632 3.800 1.00 0.00 H new ATOM 0 HB THR A 17 1.196 11.677 5.879 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.396 11.766 7.560 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.588 13.872 6.863 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.948 14.033 5.127 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.740 14.031 5.689 1.00 0.00 H new ATOM 270 N CYS A 18 1.695 12.237 2.973 1.00 0.00 N ATOM 271 CA CYS A 18 2.849 11.885 2.101 1.00 0.00 C ATOM 272 C CYS A 18 4.170 12.304 2.762 1.00 0.00 C ATOM 273 O CYS A 18 4.424 13.480 2.928 1.00 0.00 O ATOM 274 CB CYS A 18 2.613 12.698 0.836 1.00 0.00 C ATOM 275 SG CYS A 18 3.931 12.379 -0.361 1.00 0.00 S ATOM 0 H CYS A 18 1.591 13.232 3.170 1.00 0.00 H new ATOM 0 HA CYS A 18 2.921 10.814 1.911 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.647 12.439 0.403 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.580 13.760 1.078 1.00 0.00 H new ATOM 280 N PRO A 19 4.977 11.333 3.116 1.00 0.00 N ATOM 281 CA PRO A 19 6.282 11.622 3.758 1.00 0.00 C ATOM 282 C PRO A 19 7.239 12.314 2.774 1.00 0.00 C ATOM 283 O PRO A 19 8.354 12.651 3.121 1.00 0.00 O ATOM 284 CB PRO A 19 6.798 10.224 4.112 1.00 0.00 C ATOM 285 CG PRO A 19 5.766 9.180 3.642 1.00 0.00 C ATOM 286 CD PRO A 19 4.632 9.906 2.910 1.00 0.00 C ATOM 0 HA PRO A 19 6.201 12.291 4.615 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.761 10.045 3.634 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.956 10.141 5.187 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.238 8.453 2.981 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.372 8.627 4.495 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.600 9.645 1.852 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.656 9.660 3.329 1.00 0.00 H new ATOM 294 N LYS A 20 6.826 12.516 1.550 1.00 0.00 N ATOM 295 CA LYS A 20 7.732 13.168 0.559 1.00 0.00 C ATOM 296 C LYS A 20 7.385 14.650 0.380 1.00 0.00 C ATOM 297 O LYS A 20 8.139 15.520 0.772 1.00 0.00 O ATOM 298 CB LYS A 20 7.502 12.406 -0.745 1.00 0.00 C ATOM 299 CG LYS A 20 8.733 12.547 -1.641 1.00 0.00 C ATOM 300 CD LYS A 20 8.938 14.020 -2.001 1.00 0.00 C ATOM 301 CE LYS A 20 9.422 14.132 -3.448 1.00 0.00 C ATOM 302 NZ LYS A 20 10.740 14.821 -3.361 1.00 0.00 N ATOM 0 H LYS A 20 5.905 12.259 1.195 1.00 0.00 H new ATOM 0 HA LYS A 20 8.772 13.135 0.883 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.310 11.354 -0.535 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.621 12.795 -1.255 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.614 12.161 -1.129 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.606 11.955 -2.547 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.005 14.569 -1.876 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.666 14.472 -1.327 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.520 13.149 -3.909 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.719 14.700 -4.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.136 14.935 -4.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.614 15.757 -2.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 11.391 14.253 -2.782 1.00 0.00 H new ATOM 316 N CYS A 21 6.265 14.953 -0.221 1.00 0.00 N ATOM 317 CA CYS A 21 5.905 16.387 -0.430 1.00 0.00 C ATOM 318 C CYS A 21 4.985 16.892 0.691 1.00 0.00 C ATOM 319 O CYS A 21 4.701 18.070 0.785 1.00 0.00 O ATOM 320 CB CYS A 21 5.212 16.438 -1.798 1.00 0.00 C ATOM 321 SG CYS A 21 3.501 15.863 -1.662 1.00 0.00 S ATOM 0 H CYS A 21 5.588 14.276 -0.574 1.00 0.00 H new ATOM 0 HA CYS A 21 6.781 17.035 -0.407 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.230 17.457 -2.184 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.755 15.818 -2.511 1.00 0.00 H new ATOM 326 N GLY A 22 4.537 16.020 1.554 1.00 0.00 N ATOM 327 CA GLY A 22 3.661 16.466 2.680 1.00 0.00 C ATOM 328 C GLY A 22 2.192 16.513 2.244 1.00 0.00 C ATOM 329 O GLY A 22 1.356 17.068 2.928 1.00 0.00 O ATOM 0 H GLY A 22 4.738 15.020 1.530 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.772 15.786 3.524 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.975 17.452 3.022 1.00 0.00 H new ATOM 333 N ASN A 23 1.865 15.937 1.123 1.00 0.00 N ATOM 334 CA ASN A 23 0.444 15.955 0.669 1.00 0.00 C ATOM 335 C ASN A 23 -0.461 15.437 1.792 1.00 0.00 C ATOM 336 O ASN A 23 0.009 14.971 2.810 1.00 0.00 O ATOM 337 CB ASN A 23 0.396 15.022 -0.542 1.00 0.00 C ATOM 338 CG ASN A 23 -1.017 15.010 -1.131 1.00 0.00 C ATOM 339 OD1 ASN A 23 -1.564 13.963 -1.399 1.00 0.00 O ATOM 340 ND2 ASN A 23 -1.631 16.138 -1.353 1.00 0.00 N ATOM 0 H ASN A 23 2.515 15.456 0.502 1.00 0.00 H new ATOM 0 HA ASN A 23 0.099 16.957 0.413 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.111 15.352 -1.295 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.686 14.013 -0.247 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.570 16.138 -1.752 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.173 17.021 -1.128 1.00 0.00 H new ATOM 347 N ASP A 24 -1.753 15.518 1.622 1.00 0.00 N ATOM 348 CA ASP A 24 -2.671 15.033 2.692 1.00 0.00 C ATOM 349 C ASP A 24 -3.564 13.905 2.169 1.00 0.00 C ATOM 350 O ASP A 24 -4.447 13.430 2.859 1.00 0.00 O ATOM 351 CB ASP A 24 -3.513 16.249 3.072 1.00 0.00 C ATOM 352 CG ASP A 24 -3.665 16.309 4.593 1.00 0.00 C ATOM 353 OD1 ASP A 24 -2.864 15.689 5.273 1.00 0.00 O ATOM 354 OD2 ASP A 24 -4.579 16.975 5.051 1.00 0.00 O ATOM 0 H ASP A 24 -2.211 15.897 0.793 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.125 14.628 3.544 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.040 17.161 2.707 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.494 16.188 2.600 1.00 0.00 H new ATOM 359 N THR A 25 -3.343 13.459 0.964 1.00 0.00 N ATOM 360 CA THR A 25 -4.188 12.354 0.425 1.00 0.00 C ATOM 361 C THR A 25 -3.384 11.474 -0.534 1.00 0.00 C ATOM 362 O THR A 25 -2.308 11.827 -0.969 1.00 0.00 O ATOM 363 CB THR A 25 -5.324 13.041 -0.327 1.00 0.00 C ATOM 364 OG1 THR A 25 -5.861 14.087 0.472 1.00 0.00 O ATOM 365 CG2 THR A 25 -6.415 12.018 -0.639 1.00 0.00 C ATOM 0 H THR A 25 -2.621 13.807 0.333 1.00 0.00 H new ATOM 0 HA THR A 25 -4.553 11.707 1.222 1.00 0.00 H new ATOM 0 HB THR A 25 -4.944 13.461 -1.258 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.589 14.528 -0.013 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.228 12.506 -1.176 1.00 0.00 H new ATOM 0 HG22 THR A 25 -6.000 11.220 -1.255 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.796 11.597 0.291 1.00 0.00 H new ATOM 373 N ALA A 26 -3.902 10.327 -0.864 1.00 0.00 N ATOM 374 CA ALA A 26 -3.175 9.415 -1.796 1.00 0.00 C ATOM 375 C ALA A 26 -4.130 8.364 -2.372 1.00 0.00 C ATOM 376 O ALA A 26 -5.155 8.065 -1.792 1.00 0.00 O ATOM 377 CB ALA A 26 -2.109 8.744 -0.932 1.00 0.00 C ATOM 0 H ALA A 26 -4.800 9.978 -0.529 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.746 9.950 -2.643 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.527 8.054 -1.543 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.449 9.504 -0.513 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.590 8.195 -0.122 1.00 0.00 H new ATOM 383 N TYR A 27 -3.785 7.768 -3.483 1.00 0.00 N ATOM 384 CA TYR A 27 -4.665 6.706 -4.047 1.00 0.00 C ATOM 385 C TYR A 27 -4.406 5.433 -3.252 1.00 0.00 C ATOM 386 O TYR A 27 -3.531 5.403 -2.409 1.00 0.00 O ATOM 387 CB TYR A 27 -4.225 6.517 -5.503 1.00 0.00 C ATOM 388 CG TYR A 27 -4.311 7.826 -6.248 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.519 8.226 -6.831 1.00 0.00 C ATOM 390 CD2 TYR A 27 -3.177 8.635 -6.363 1.00 0.00 C ATOM 391 CE1 TYR A 27 -5.591 9.440 -7.526 1.00 0.00 C ATOM 392 CE2 TYR A 27 -3.246 9.846 -7.056 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.453 10.251 -7.639 1.00 0.00 C ATOM 394 OH TYR A 27 -4.521 11.448 -8.324 1.00 0.00 O ATOM 0 H TYR A 27 -2.941 7.969 -4.019 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.725 6.955 -3.997 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.203 6.138 -5.535 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.857 5.772 -5.988 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.394 7.599 -6.745 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.245 8.323 -5.915 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.523 9.751 -7.975 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.369 10.470 -7.142 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.644 11.886 -8.306 1.00 0.00 H new ATOM 404 N TRP A 28 -5.129 4.380 -3.483 1.00 0.00 N ATOM 405 CA TRP A 28 -4.847 3.159 -2.687 1.00 0.00 C ATOM 406 C TRP A 28 -5.387 1.896 -3.346 1.00 0.00 C ATOM 407 O TRP A 28 -6.475 1.865 -3.885 1.00 0.00 O ATOM 408 CB TRP A 28 -5.555 3.372 -1.354 1.00 0.00 C ATOM 409 CG TRP A 28 -7.035 3.359 -1.572 1.00 0.00 C ATOM 410 CD1 TRP A 28 -7.817 4.458 -1.677 1.00 0.00 C ATOM 411 CD2 TRP A 28 -7.923 2.211 -1.714 1.00 0.00 C ATOM 412 NE1 TRP A 28 -9.127 4.058 -1.872 1.00 0.00 N ATOM 413 CE2 TRP A 28 -9.244 2.682 -1.903 1.00 0.00 C ATOM 414 CE3 TRP A 28 -7.711 0.820 -1.696 1.00 0.00 C ATOM 415 CZ2 TRP A 28 -10.316 1.804 -2.069 1.00 0.00 C ATOM 416 CZ3 TRP A 28 -8.788 -0.066 -1.864 1.00 0.00 C ATOM 417 CH2 TRP A 28 -10.088 0.425 -2.049 1.00 0.00 C ATOM 0 H TRP A 28 -5.882 4.309 -4.167 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.771 3.017 -2.586 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -5.273 2.589 -0.650 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.249 4.321 -0.914 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.475 5.481 -1.618 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.911 4.701 -1.980 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.714 0.431 -1.552 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -11.315 2.188 -2.212 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.614 -1.132 -1.851 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -10.912 -0.261 -2.176 1.00 0.00 H new ATOM 428 N TRP A 29 -4.633 0.845 -3.257 1.00 0.00 N ATOM 429 CA TRP A 29 -5.069 -0.459 -3.816 1.00 0.00 C ATOM 430 C TRP A 29 -4.331 -1.566 -3.066 1.00 0.00 C ATOM 431 O TRP A 29 -3.460 -1.297 -2.263 1.00 0.00 O ATOM 432 CB TRP A 29 -4.689 -0.433 -5.295 1.00 0.00 C ATOM 433 CG TRP A 29 -3.218 -0.232 -5.435 1.00 0.00 C ATOM 434 CD1 TRP A 29 -2.323 -1.216 -5.672 1.00 0.00 C ATOM 435 CD2 TRP A 29 -2.458 1.007 -5.353 1.00 0.00 C ATOM 436 NE1 TRP A 29 -1.060 -0.659 -5.748 1.00 0.00 N ATOM 437 CE2 TRP A 29 -1.092 0.709 -5.557 1.00 0.00 C ATOM 438 CE3 TRP A 29 -2.819 2.347 -5.126 1.00 0.00 C ATOM 439 CZ2 TRP A 29 -0.116 1.706 -5.537 1.00 0.00 C ATOM 440 CZ3 TRP A 29 -1.839 3.352 -5.105 1.00 0.00 C ATOM 441 CH2 TRP A 29 -0.492 3.032 -5.310 1.00 0.00 C ATOM 0 H TRP A 29 -3.715 0.833 -2.812 1.00 0.00 H new ATOM 0 HA TRP A 29 -6.139 -0.637 -3.711 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -4.985 -1.367 -5.772 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.225 0.368 -5.804 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -2.556 -2.265 -5.784 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -0.209 -1.193 -5.924 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.856 2.604 -4.967 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 0.922 1.454 -5.696 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.126 4.378 -4.930 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.257 3.810 -5.293 1.00 0.00 H new ATOM 452 N GLU A 30 -4.664 -2.800 -3.293 1.00 0.00 N ATOM 453 CA GLU A 30 -3.962 -3.884 -2.554 1.00 0.00 C ATOM 454 C GLU A 30 -2.856 -4.490 -3.422 1.00 0.00 C ATOM 455 O GLU A 30 -2.923 -4.470 -4.637 1.00 0.00 O ATOM 456 CB GLU A 30 -5.039 -4.926 -2.251 1.00 0.00 C ATOM 457 CG GLU A 30 -5.491 -5.589 -3.553 1.00 0.00 C ATOM 458 CD GLU A 30 -6.769 -6.390 -3.302 1.00 0.00 C ATOM 459 OE1 GLU A 30 -6.812 -7.106 -2.315 1.00 0.00 O ATOM 460 OE2 GLU A 30 -7.685 -6.274 -4.101 1.00 0.00 O ATOM 0 H GLU A 30 -5.382 -3.106 -3.949 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.485 -3.518 -1.645 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.649 -5.678 -1.564 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.888 -4.453 -1.758 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.668 -4.832 -4.317 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -4.707 -6.245 -3.931 1.00 0.00 H new ATOM 467 N MET A 31 -1.842 -5.033 -2.809 1.00 0.00 N ATOM 468 CA MET A 31 -0.730 -5.646 -3.592 1.00 0.00 C ATOM 469 C MET A 31 -0.194 -6.877 -2.856 1.00 0.00 C ATOM 470 O MET A 31 0.736 -6.791 -2.081 1.00 0.00 O ATOM 471 CB MET A 31 0.344 -4.561 -3.678 1.00 0.00 C ATOM 472 CG MET A 31 0.263 -3.866 -5.039 1.00 0.00 C ATOM 473 SD MET A 31 1.399 -4.671 -6.195 1.00 0.00 S ATOM 474 CE MET A 31 2.899 -3.799 -5.684 1.00 0.00 C ATOM 0 H MET A 31 -1.734 -5.079 -1.796 1.00 0.00 H new ATOM 0 HA MET A 31 -1.050 -5.976 -4.581 1.00 0.00 H new ATOM 0 HB2 MET A 31 0.205 -3.834 -2.878 1.00 0.00 H new ATOM 0 HB3 MET A 31 1.332 -5.001 -3.541 1.00 0.00 H new ATOM 0 HG2 MET A 31 -0.756 -3.912 -5.423 1.00 0.00 H new ATOM 0 HG3 MET A 31 0.518 -2.811 -4.937 1.00 0.00 H new ATOM 0 HE1 MET A 31 3.658 -3.895 -6.460 1.00 0.00 H new ATOM 0 HE2 MET A 31 2.671 -2.745 -5.527 1.00 0.00 H new ATOM 0 HE3 MET A 31 3.273 -4.231 -4.756 1.00 0.00 H new ATOM 484 N GLN A 32 -0.780 -8.019 -3.087 1.00 0.00 N ATOM 485 CA GLN A 32 -0.307 -9.252 -2.392 1.00 0.00 C ATOM 486 C GLN A 32 0.941 -9.813 -3.080 1.00 0.00 C ATOM 487 O GLN A 32 1.107 -9.706 -4.279 1.00 0.00 O ATOM 488 CB GLN A 32 -1.472 -10.237 -2.498 1.00 0.00 C ATOM 489 CG GLN A 32 -1.730 -10.578 -3.969 1.00 0.00 C ATOM 490 CD GLN A 32 -3.002 -9.873 -4.442 1.00 0.00 C ATOM 491 OE1 GLN A 32 -3.466 -8.944 -3.812 1.00 0.00 O ATOM 492 NE2 GLN A 32 -3.590 -10.280 -5.534 1.00 0.00 N ATOM 0 H GLN A 32 -1.564 -8.153 -3.725 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.029 -9.058 -1.356 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.245 -11.145 -1.939 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.368 -9.804 -2.053 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.882 -10.268 -4.579 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.833 -11.656 -4.090 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.200 -11.060 -6.063 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.439 -9.818 -5.859 1.00 0.00 H new ATOM 501 N THR A 33 1.820 -10.415 -2.324 1.00 0.00 N ATOM 502 CA THR A 33 3.057 -10.990 -2.926 1.00 0.00 C ATOM 503 C THR A 33 3.198 -12.461 -2.520 1.00 0.00 C ATOM 504 O THR A 33 2.230 -13.194 -2.478 1.00 0.00 O ATOM 505 CB THR A 33 4.202 -10.153 -2.348 1.00 0.00 C ATOM 506 OG1 THR A 33 4.186 -10.245 -0.931 1.00 0.00 O ATOM 507 CG2 THR A 33 4.032 -8.693 -2.770 1.00 0.00 C ATOM 0 H THR A 33 1.734 -10.533 -1.315 1.00 0.00 H new ATOM 0 HA THR A 33 3.047 -10.961 -4.016 1.00 0.00 H new ATOM 0 HB THR A 33 5.153 -10.529 -2.725 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.919 -9.711 -0.560 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.847 -8.098 -2.358 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.046 -8.625 -3.858 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.081 -8.314 -2.395 1.00 0.00 H new ATOM 515 N ARG A 34 4.391 -12.904 -2.223 1.00 0.00 N ATOM 516 CA ARG A 34 4.575 -14.329 -1.824 1.00 0.00 C ATOM 517 C ARG A 34 4.370 -14.488 -0.314 1.00 0.00 C ATOM 518 O ARG A 34 3.270 -14.710 0.152 1.00 0.00 O ATOM 519 CB ARG A 34 6.015 -14.669 -2.215 1.00 0.00 C ATOM 520 CG ARG A 34 6.059 -15.075 -3.690 1.00 0.00 C ATOM 521 CD ARG A 34 7.447 -14.780 -4.264 1.00 0.00 C ATOM 522 NE ARG A 34 7.286 -14.910 -5.740 1.00 0.00 N ATOM 523 CZ ARG A 34 8.019 -14.191 -6.544 1.00 0.00 C ATOM 524 NH1 ARG A 34 9.275 -13.976 -6.265 1.00 0.00 N ATOM 525 NH2 ARG A 34 7.497 -13.688 -7.629 1.00 0.00 N ATOM 0 H ARG A 34 5.243 -12.343 -2.239 1.00 0.00 H new ATOM 0 HA ARG A 34 3.857 -14.990 -2.310 1.00 0.00 H new ATOM 0 HB2 ARG A 34 6.663 -13.809 -2.044 1.00 0.00 H new ATOM 0 HB3 ARG A 34 6.391 -15.480 -1.592 1.00 0.00 H new ATOM 0 HG2 ARG A 34 5.830 -16.136 -3.792 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.300 -14.530 -4.250 1.00 0.00 H new ATOM 0 HD2 ARG A 34 7.784 -13.780 -3.990 1.00 0.00 H new ATOM 0 HD3 ARG A 34 8.189 -15.482 -3.884 1.00 0.00 H new ATOM 0 HE ARG A 34 6.601 -15.562 -6.122 1.00 0.00 H new ATOM 0 HH11 ARG A 34 9.684 -14.370 -5.418 1.00 0.00 H new ATOM 0 HH12 ARG A 34 9.848 -13.414 -6.894 1.00 0.00 H new ATOM 0 HH21 ARG A 34 6.515 -13.857 -7.848 1.00 0.00 H new ATOM 0 HH22 ARG A 34 8.071 -13.126 -8.258 1.00 0.00 H new ATOM 539 N ALA A 35 5.419 -14.377 0.455 1.00 0.00 N ATOM 540 CA ALA A 35 5.275 -14.522 1.934 1.00 0.00 C ATOM 541 C ALA A 35 6.632 -14.347 2.621 1.00 0.00 C ATOM 542 O ALA A 35 7.424 -15.265 2.694 1.00 0.00 O ATOM 543 CB ALA A 35 4.748 -15.943 2.142 1.00 0.00 C ATOM 0 H ALA A 35 6.367 -14.193 0.126 1.00 0.00 H new ATOM 0 HA ALA A 35 4.608 -13.772 2.358 1.00 0.00 H new ATOM 0 HB1 ALA A 35 4.615 -16.129 3.208 1.00 0.00 H new ATOM 0 HB2 ALA A 35 3.791 -16.055 1.632 1.00 0.00 H new ATOM 0 HB3 ALA A 35 5.462 -16.659 1.735 1.00 0.00 H new ATOM 549 N GLY A 36 6.904 -13.175 3.129 1.00 0.00 N ATOM 550 CA GLY A 36 8.208 -12.944 3.812 1.00 0.00 C ATOM 551 C GLY A 36 8.266 -11.509 4.338 1.00 0.00 C ATOM 552 O GLY A 36 9.318 -10.903 4.397 1.00 0.00 O ATOM 0 H GLY A 36 6.280 -12.369 3.100 1.00 0.00 H new ATOM 0 HA2 GLY A 36 8.329 -13.649 4.635 1.00 0.00 H new ATOM 0 HA3 GLY A 36 9.030 -13.121 3.118 1.00 0.00 H new ATOM 556 N ASP A 37 7.146 -10.958 4.722 1.00 0.00 N ATOM 557 CA ASP A 37 7.141 -9.561 5.243 1.00 0.00 C ATOM 558 C ASP A 37 5.721 -9.149 5.639 1.00 0.00 C ATOM 559 O ASP A 37 5.455 -8.814 6.778 1.00 0.00 O ATOM 560 CB ASP A 37 7.644 -8.702 4.081 1.00 0.00 C ATOM 561 CG ASP A 37 7.369 -7.227 4.377 1.00 0.00 C ATOM 562 OD1 ASP A 37 6.274 -6.778 4.080 1.00 0.00 O ATOM 563 OD2 ASP A 37 8.256 -6.571 4.895 1.00 0.00 O ATOM 0 H ASP A 37 6.234 -11.415 4.697 1.00 0.00 H new ATOM 0 HA ASP A 37 7.763 -9.450 6.131 1.00 0.00 H new ATOM 0 HB2 ASP A 37 8.712 -8.861 3.934 1.00 0.00 H new ATOM 0 HB3 ASP A 37 7.148 -8.996 3.156 1.00 0.00 H new ATOM 568 N GLU A 38 4.805 -9.171 4.709 1.00 0.00 N ATOM 569 CA GLU A 38 3.402 -8.783 5.031 1.00 0.00 C ATOM 570 C GLU A 38 2.459 -9.254 3.915 1.00 0.00 C ATOM 571 O GLU A 38 2.421 -8.663 2.855 1.00 0.00 O ATOM 572 CB GLU A 38 3.421 -7.255 5.103 1.00 0.00 C ATOM 573 CG GLU A 38 2.307 -6.775 6.035 1.00 0.00 C ATOM 574 CD GLU A 38 2.458 -7.445 7.402 1.00 0.00 C ATOM 575 OE1 GLU A 38 3.273 -6.980 8.182 1.00 0.00 O ATOM 576 OE2 GLU A 38 1.758 -8.414 7.646 1.00 0.00 O ATOM 0 H GLU A 38 4.968 -9.441 3.739 1.00 0.00 H new ATOM 0 HA GLU A 38 3.050 -9.231 5.960 1.00 0.00 H new ATOM 0 HB2 GLU A 38 4.389 -6.909 5.467 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.285 -6.832 4.108 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.351 -5.691 6.143 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.333 -7.013 5.607 1.00 0.00 H new ATOM 583 N PRO A 39 1.728 -10.311 4.181 1.00 0.00 N ATOM 584 CA PRO A 39 0.789 -10.858 3.174 1.00 0.00 C ATOM 585 C PRO A 39 -0.262 -9.812 2.791 1.00 0.00 C ATOM 586 O PRO A 39 -0.879 -9.198 3.638 1.00 0.00 O ATOM 587 CB PRO A 39 0.150 -12.038 3.913 1.00 0.00 C ATOM 588 CG PRO A 39 0.754 -12.123 5.328 1.00 0.00 C ATOM 589 CD PRO A 39 1.798 -11.010 5.487 1.00 0.00 C ATOM 0 HA PRO A 39 1.270 -11.147 2.240 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -0.930 -11.907 3.971 1.00 0.00 H new ATOM 0 HB3 PRO A 39 0.330 -12.966 3.370 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -0.028 -12.017 6.079 1.00 0.00 H new ATOM 0 HG3 PRO A 39 1.215 -13.098 5.484 1.00 0.00 H new ATOM 0 HD2 PRO A 39 1.558 -10.345 6.316 1.00 0.00 H new ATOM 0 HD3 PRO A 39 2.793 -11.412 5.679 1.00 0.00 H new ATOM 597 N SER A 40 -0.469 -9.608 1.519 1.00 0.00 N ATOM 598 CA SER A 40 -1.480 -8.605 1.079 1.00 0.00 C ATOM 599 C SER A 40 -1.154 -7.227 1.662 1.00 0.00 C ATOM 600 O SER A 40 -1.429 -6.947 2.811 1.00 0.00 O ATOM 601 CB SER A 40 -2.810 -9.119 1.626 1.00 0.00 C ATOM 602 OG SER A 40 -2.712 -10.519 1.856 1.00 0.00 O ATOM 0 H SER A 40 0.018 -10.092 0.765 1.00 0.00 H new ATOM 0 HA SER A 40 -1.501 -8.490 -0.005 1.00 0.00 H new ATOM 0 HB2 SER A 40 -3.059 -8.603 2.553 1.00 0.00 H new ATOM 0 HB3 SER A 40 -3.613 -8.910 0.919 1.00 0.00 H new ATOM 0 HG SER A 40 -2.713 -10.693 2.820 1.00 0.00 H new ATOM 608 N THR A 41 -0.574 -6.364 0.874 1.00 0.00 N ATOM 609 CA THR A 41 -0.232 -5.002 1.375 1.00 0.00 C ATOM 610 C THR A 41 -0.935 -3.945 0.520 1.00 0.00 C ATOM 611 O THR A 41 -1.257 -4.179 -0.625 1.00 0.00 O ATOM 612 CB THR A 41 1.286 -4.891 1.227 1.00 0.00 C ATOM 613 OG1 THR A 41 1.917 -5.693 2.215 1.00 0.00 O ATOM 614 CG2 THR A 41 1.714 -3.433 1.401 1.00 0.00 C ATOM 0 H THR A 41 -0.321 -6.544 -0.098 1.00 0.00 H new ATOM 0 HA THR A 41 -0.548 -4.846 2.406 1.00 0.00 H new ATOM 0 HB THR A 41 1.580 -5.237 0.236 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.798 -6.640 1.993 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.796 -3.356 1.295 1.00 0.00 H new ATOM 0 HG22 THR A 41 1.231 -2.819 0.641 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.421 -3.083 2.391 1.00 0.00 H new ATOM 622 N ILE A 42 -1.181 -2.785 1.064 1.00 0.00 N ATOM 623 CA ILE A 42 -1.870 -1.729 0.268 1.00 0.00 C ATOM 624 C ILE A 42 -0.915 -0.571 -0.025 1.00 0.00 C ATOM 625 O ILE A 42 -0.355 0.029 0.871 1.00 0.00 O ATOM 626 CB ILE A 42 -3.033 -1.264 1.150 1.00 0.00 C ATOM 627 CG1 ILE A 42 -4.173 -2.284 1.047 1.00 0.00 C ATOM 628 CG2 ILE A 42 -3.521 0.116 0.684 1.00 0.00 C ATOM 629 CD1 ILE A 42 -5.479 -1.662 1.547 1.00 0.00 C ATOM 0 H ILE A 42 -0.937 -2.523 2.019 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.214 -2.100 -0.697 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.702 -1.187 2.186 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -4.288 -2.610 0.013 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -3.934 -3.170 1.636 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -4.348 0.442 1.315 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.704 0.834 0.757 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -3.857 0.053 -0.351 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -6.283 -2.394 1.470 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -5.363 -1.359 2.587 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -5.723 -0.790 0.940 1.00 0.00 H new ATOM 641 N PHE A 43 -0.735 -0.241 -1.273 1.00 0.00 N ATOM 642 CA PHE A 43 0.170 0.891 -1.613 1.00 0.00 C ATOM 643 C PHE A 43 -0.641 2.182 -1.675 1.00 0.00 C ATOM 644 O PHE A 43 -1.761 2.203 -2.152 1.00 0.00 O ATOM 645 CB PHE A 43 0.760 0.552 -2.981 1.00 0.00 C ATOM 646 CG PHE A 43 1.885 -0.439 -2.809 1.00 0.00 C ATOM 647 CD1 PHE A 43 1.602 -1.766 -2.465 1.00 0.00 C ATOM 648 CD2 PHE A 43 3.211 -0.030 -2.992 1.00 0.00 C ATOM 649 CE1 PHE A 43 2.646 -2.684 -2.304 1.00 0.00 C ATOM 650 CE2 PHE A 43 4.254 -0.949 -2.830 1.00 0.00 C ATOM 651 CZ PHE A 43 3.972 -2.276 -2.487 1.00 0.00 C ATOM 0 H PHE A 43 -1.173 -0.704 -2.069 1.00 0.00 H new ATOM 0 HA PHE A 43 0.958 1.033 -0.873 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -0.011 0.135 -3.629 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.128 1.457 -3.465 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.579 -2.081 -2.324 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.429 0.994 -3.258 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.428 -3.708 -2.038 1.00 0.00 H new ATOM 0 HE2 PHE A 43 5.277 -0.634 -2.970 1.00 0.00 H new ATOM 0 HZ PHE A 43 4.777 -2.985 -2.364 1.00 0.00 H new ATOM 661 N TYR A 44 -0.093 3.255 -1.181 1.00 0.00 N ATOM 662 CA TYR A 44 -0.836 4.543 -1.190 1.00 0.00 C ATOM 663 C TYR A 44 -0.112 5.585 -2.036 1.00 0.00 C ATOM 664 O TYR A 44 0.908 6.104 -1.635 1.00 0.00 O ATOM 665 CB TYR A 44 -0.824 5.002 0.257 1.00 0.00 C ATOM 666 CG TYR A 44 -1.797 4.205 1.077 1.00 0.00 C ATOM 667 CD1 TYR A 44 -3.087 3.955 0.603 1.00 0.00 C ATOM 668 CD2 TYR A 44 -1.407 3.742 2.334 1.00 0.00 C ATOM 669 CE1 TYR A 44 -3.990 3.234 1.395 1.00 0.00 C ATOM 670 CE2 TYR A 44 -2.307 3.026 3.127 1.00 0.00 C ATOM 671 CZ TYR A 44 -3.600 2.772 2.658 1.00 0.00 C ATOM 672 OH TYR A 44 -4.492 2.065 3.440 1.00 0.00 O ATOM 0 H TYR A 44 0.840 3.295 -0.770 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.838 4.421 -1.602 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.179 4.895 0.669 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.079 6.061 0.310 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.387 4.316 -0.370 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.408 3.937 2.694 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.987 3.034 1.031 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -2.005 2.669 4.101 1.00 0.00 H new ATOM 0 HH TYR A 44 -4.062 1.818 4.285 1.00 0.00 H new ATOM 682 N LYS A 45 -0.635 5.918 -3.178 1.00 0.00 N ATOM 683 CA LYS A 45 0.040 6.957 -4.014 1.00 0.00 C ATOM 684 C LYS A 45 -0.497 8.352 -3.671 1.00 0.00 C ATOM 685 O LYS A 45 -1.619 8.693 -3.978 1.00 0.00 O ATOM 686 CB LYS A 45 -0.276 6.597 -5.466 1.00 0.00 C ATOM 687 CG LYS A 45 1.002 6.164 -6.182 1.00 0.00 C ATOM 688 CD LYS A 45 0.767 6.155 -7.692 1.00 0.00 C ATOM 689 CE LYS A 45 2.085 6.442 -8.414 1.00 0.00 C ATOM 690 NZ LYS A 45 1.777 7.564 -9.347 1.00 0.00 N ATOM 0 H LYS A 45 -1.490 5.524 -3.570 1.00 0.00 H new ATOM 0 HA LYS A 45 1.115 6.979 -3.836 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.012 5.794 -5.499 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.716 7.454 -5.975 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.817 6.844 -5.935 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.301 5.172 -5.845 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.372 5.188 -8.004 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.022 6.905 -7.960 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.869 6.719 -7.709 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.438 5.564 -8.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.634 7.818 -9.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 1.032 7.269 -10.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 1.450 8.388 -8.803 1.00 0.00 H new ATOM 704 N CYS A 46 0.306 9.162 -3.036 1.00 0.00 N ATOM 705 CA CYS A 46 -0.144 10.539 -2.673 1.00 0.00 C ATOM 706 C CYS A 46 -0.764 11.226 -3.897 1.00 0.00 C ATOM 707 O CYS A 46 -0.402 10.955 -5.024 1.00 0.00 O ATOM 708 CB CYS A 46 1.149 11.232 -2.203 1.00 0.00 C ATOM 709 SG CYS A 46 1.171 12.991 -2.646 1.00 0.00 S ATOM 0 H CYS A 46 1.258 8.930 -2.752 1.00 0.00 H new ATOM 0 HA CYS A 46 -0.915 10.565 -1.903 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.245 11.128 -1.122 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.010 10.734 -2.648 1.00 0.00 H new ATOM 715 N THR A 47 -1.702 12.110 -3.679 1.00 0.00 N ATOM 716 CA THR A 47 -2.352 12.809 -4.825 1.00 0.00 C ATOM 717 C THR A 47 -1.750 14.204 -5.005 1.00 0.00 C ATOM 718 O THR A 47 -2.456 15.181 -5.154 1.00 0.00 O ATOM 719 CB THR A 47 -3.831 12.905 -4.443 1.00 0.00 C ATOM 720 OG1 THR A 47 -3.964 13.678 -3.258 1.00 0.00 O ATOM 721 CG2 THR A 47 -4.393 11.503 -4.205 1.00 0.00 C ATOM 0 H THR A 47 -2.046 12.378 -2.757 1.00 0.00 H new ATOM 0 HA THR A 47 -2.209 12.280 -5.767 1.00 0.00 H new ATOM 0 HB THR A 47 -4.384 13.382 -5.253 1.00 0.00 H new ATOM 0 HG1 THR A 47 -4.828 14.140 -3.264 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.446 11.574 -3.933 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.292 10.911 -5.115 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.842 11.022 -3.397 1.00 0.00 H new ATOM 729 N LYS A 48 -0.449 14.303 -4.995 1.00 0.00 N ATOM 730 CA LYS A 48 0.200 15.634 -5.168 1.00 0.00 C ATOM 731 C LYS A 48 1.504 15.482 -5.955 1.00 0.00 C ATOM 732 O LYS A 48 1.608 15.901 -7.091 1.00 0.00 O ATOM 733 CB LYS A 48 0.487 16.125 -3.750 1.00 0.00 C ATOM 734 CG LYS A 48 1.176 17.489 -3.810 1.00 0.00 C ATOM 735 CD LYS A 48 0.187 18.542 -4.310 1.00 0.00 C ATOM 736 CE LYS A 48 0.790 19.937 -4.129 1.00 0.00 C ATOM 737 NZ LYS A 48 -0.221 20.696 -3.341 1.00 0.00 N ATOM 0 H LYS A 48 0.193 13.520 -4.874 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.429 16.332 -5.720 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.442 16.200 -3.185 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.121 15.409 -3.227 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.547 17.764 -2.823 1.00 0.00 H new ATOM 0 HG3 LYS A 48 2.040 17.443 -4.474 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.045 18.368 -5.361 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.751 18.466 -3.760 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.744 19.889 -3.604 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.979 20.413 -5.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.122 21.664 -3.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.117 20.731 -3.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.375 20.224 -2.427 1.00 0.00 H new ATOM 751 N CYS A 49 2.498 14.882 -5.360 1.00 0.00 N ATOM 752 CA CYS A 49 3.794 14.700 -6.073 1.00 0.00 C ATOM 753 C CYS A 49 3.799 13.368 -6.822 1.00 0.00 C ATOM 754 O CYS A 49 4.536 13.177 -7.769 1.00 0.00 O ATOM 755 CB CYS A 49 4.856 14.701 -4.973 1.00 0.00 C ATOM 756 SG CYS A 49 4.703 13.190 -3.987 1.00 0.00 S ATOM 0 H CYS A 49 2.469 14.510 -4.411 1.00 0.00 H new ATOM 0 HA CYS A 49 3.973 15.481 -6.811 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.851 14.762 -5.413 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.735 15.577 -4.336 1.00 0.00 H new ATOM 762 N GLY A 50 2.978 12.450 -6.406 1.00 0.00 N ATOM 763 CA GLY A 50 2.927 11.131 -7.092 1.00 0.00 C ATOM 764 C GLY A 50 3.894 10.157 -6.417 1.00 0.00 C ATOM 765 O GLY A 50 4.721 9.542 -7.063 1.00 0.00 O ATOM 0 H GLY A 50 2.338 12.555 -5.619 1.00 0.00 H new ATOM 0 HA2 GLY A 50 1.913 10.733 -7.058 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.189 11.248 -8.144 1.00 0.00 H new ATOM 769 N HIS A 51 3.792 9.995 -5.124 1.00 0.00 N ATOM 770 CA HIS A 51 4.698 9.044 -4.421 1.00 0.00 C ATOM 771 C HIS A 51 3.851 7.960 -3.766 1.00 0.00 C ATOM 772 O HIS A 51 2.728 8.203 -3.372 1.00 0.00 O ATOM 773 CB HIS A 51 5.424 9.877 -3.363 1.00 0.00 C ATOM 774 CG HIS A 51 6.187 8.962 -2.443 1.00 0.00 C ATOM 775 ND1 HIS A 51 7.025 7.966 -2.920 1.00 0.00 N ATOM 776 CD2 HIS A 51 6.251 8.881 -1.073 1.00 0.00 C ATOM 777 CE1 HIS A 51 7.552 7.334 -1.854 1.00 0.00 C ATOM 778 NE2 HIS A 51 7.113 7.853 -0.705 1.00 0.00 N ATOM 0 H HIS A 51 3.122 10.479 -4.527 1.00 0.00 H new ATOM 0 HA HIS A 51 5.408 8.558 -5.090 1.00 0.00 H new ATOM 0 HB2 HIS A 51 6.106 10.580 -3.842 1.00 0.00 H new ATOM 0 HB3 HIS A 51 4.706 10.467 -2.793 1.00 0.00 H new ATOM 0 HD2 HIS A 51 5.714 9.518 -0.386 1.00 0.00 H new ATOM 0 HE1 HIS A 51 8.245 6.508 -1.920 1.00 0.00 H new ATOM 0 HE2 HIS A 51 7.357 7.559 0.241 1.00 0.00 H new ATOM 786 N THR A 52 4.353 6.766 -3.651 1.00 0.00 N ATOM 787 CA THR A 52 3.519 5.708 -3.027 1.00 0.00 C ATOM 788 C THR A 52 4.339 4.813 -2.095 1.00 0.00 C ATOM 789 O THR A 52 5.477 4.481 -2.364 1.00 0.00 O ATOM 790 CB THR A 52 2.927 4.919 -4.205 1.00 0.00 C ATOM 791 OG1 THR A 52 1.591 4.561 -3.890 1.00 0.00 O ATOM 792 CG2 THR A 52 3.736 3.650 -4.488 1.00 0.00 C ATOM 0 H THR A 52 5.284 6.480 -3.955 1.00 0.00 H new ATOM 0 HA THR A 52 2.739 6.131 -2.394 1.00 0.00 H new ATOM 0 HB THR A 52 2.958 5.547 -5.095 1.00 0.00 H new ATOM 0 HG1 THR A 52 1.371 3.707 -4.318 1.00 0.00 H new ATOM 0 HG21 THR A 52 3.291 3.114 -5.327 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.763 3.920 -4.734 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.730 3.011 -3.605 1.00 0.00 H new ATOM 800 N TRP A 53 3.746 4.407 -1.008 1.00 0.00 N ATOM 801 CA TRP A 53 4.452 3.514 -0.049 1.00 0.00 C ATOM 802 C TRP A 53 3.588 2.270 0.186 1.00 0.00 C ATOM 803 O TRP A 53 2.853 1.854 -0.688 1.00 0.00 O ATOM 804 CB TRP A 53 4.616 4.343 1.230 1.00 0.00 C ATOM 805 CG TRP A 53 3.329 5.029 1.559 1.00 0.00 C ATOM 806 CD1 TRP A 53 2.478 4.654 2.542 1.00 0.00 C ATOM 807 CD2 TRP A 53 2.735 6.200 0.928 1.00 0.00 C ATOM 808 NE1 TRP A 53 1.399 5.519 2.552 1.00 0.00 N ATOM 809 CE2 TRP A 53 1.512 6.489 1.575 1.00 0.00 C ATOM 810 CE3 TRP A 53 3.133 7.031 -0.136 1.00 0.00 C ATOM 811 CZ2 TRP A 53 0.712 7.562 1.181 1.00 0.00 C ATOM 812 CZ3 TRP A 53 2.329 8.112 -0.532 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.120 8.374 0.127 1.00 0.00 C ATOM 0 H TRP A 53 2.794 4.658 -0.741 1.00 0.00 H new ATOM 0 HA TRP A 53 5.423 3.171 -0.407 1.00 0.00 H new ATOM 0 HB2 TRP A 53 4.916 3.698 2.056 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.408 5.080 1.097 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.618 3.817 3.209 1.00 0.00 H new ATOM 0 HE1 TRP A 53 0.616 5.449 3.201 1.00 0.00 H new ATOM 0 HE3 TRP A 53 4.062 6.836 -0.651 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -0.219 7.761 1.691 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.644 8.745 -1.349 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.505 9.206 -0.183 1.00 0.00 H new ATOM 824 N ARG A 54 3.655 1.665 1.339 1.00 0.00 N ATOM 825 CA ARG A 54 2.817 0.452 1.574 1.00 0.00 C ATOM 826 C ARG A 54 2.172 0.495 2.961 1.00 0.00 C ATOM 827 O ARG A 54 2.670 1.123 3.874 1.00 0.00 O ATOM 828 CB ARG A 54 3.780 -0.733 1.462 1.00 0.00 C ATOM 829 CG ARG A 54 5.091 -0.405 2.180 1.00 0.00 C ATOM 830 CD ARG A 54 6.063 -1.577 2.030 1.00 0.00 C ATOM 831 NE ARG A 54 6.489 -1.905 3.419 1.00 0.00 N ATOM 832 CZ ARG A 54 7.714 -2.288 3.652 1.00 0.00 C ATOM 833 NH1 ARG A 54 8.711 -1.673 3.076 1.00 0.00 N ATOM 834 NH2 ARG A 54 7.944 -3.287 4.459 1.00 0.00 N ATOM 0 H ARG A 54 4.245 1.951 2.120 1.00 0.00 H new ATOM 0 HA ARG A 54 2.000 0.381 0.856 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.328 -1.623 1.899 1.00 0.00 H new ATOM 0 HB3 ARG A 54 3.975 -0.957 0.413 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.530 0.501 1.762 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.901 -0.209 3.235 1.00 0.00 H new ATOM 0 HD2 ARG A 54 5.581 -2.431 1.553 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.917 -1.305 1.409 1.00 0.00 H new ATOM 0 HE ARG A 54 5.823 -1.830 4.188 1.00 0.00 H new ATOM 0 HH11 ARG A 54 8.532 -0.893 2.444 1.00 0.00 H new ATOM 0 HH12 ARG A 54 9.669 -1.973 3.258 1.00 0.00 H new ATOM 0 HH21 ARG A 54 7.166 -3.769 4.908 1.00 0.00 H new ATOM 0 HH22 ARG A 54 8.902 -3.586 4.641 1.00 0.00 H new ATOM 848 N SER A 55 1.062 -0.175 3.119 1.00 0.00 N ATOM 849 CA SER A 55 0.370 -0.185 4.437 1.00 0.00 C ATOM 850 C SER A 55 0.635 -1.510 5.159 1.00 0.00 C ATOM 851 O SER A 55 1.736 -2.023 5.148 1.00 0.00 O ATOM 852 CB SER A 55 -1.111 -0.047 4.092 1.00 0.00 C ATOM 853 OG SER A 55 -1.242 0.722 2.906 1.00 0.00 O ATOM 0 H SER A 55 0.604 -0.718 2.387 1.00 0.00 H new ATOM 0 HA SER A 55 0.714 0.610 5.099 1.00 0.00 H new ATOM 0 HB2 SER A 55 -1.558 -1.031 3.953 1.00 0.00 H new ATOM 0 HB3 SER A 55 -1.645 0.433 4.912 1.00 0.00 H new ATOM 0 HG SER A 55 -1.968 1.371 3.015 1.00 0.00 H new ATOM 859 N TYR A 56 -0.367 -2.068 5.785 1.00 0.00 N ATOM 860 CA TYR A 56 -0.169 -3.358 6.503 1.00 0.00 C ATOM 861 C TYR A 56 -1.490 -4.126 6.586 1.00 0.00 C ATOM 862 O TYR A 56 -1.698 -4.930 7.473 1.00 0.00 O ATOM 863 CB TYR A 56 0.308 -2.962 7.901 1.00 0.00 C ATOM 864 CG TYR A 56 1.715 -2.423 7.818 1.00 0.00 C ATOM 865 CD1 TYR A 56 2.804 -3.303 7.827 1.00 0.00 C ATOM 866 CD2 TYR A 56 1.931 -1.042 7.730 1.00 0.00 C ATOM 867 CE1 TYR A 56 4.109 -2.802 7.749 1.00 0.00 C ATOM 868 CE2 TYR A 56 3.236 -0.542 7.652 1.00 0.00 C ATOM 869 CZ TYR A 56 4.325 -1.422 7.661 1.00 0.00 C ATOM 870 OH TYR A 56 5.611 -0.929 7.584 1.00 0.00 O ATOM 0 H TYR A 56 -1.312 -1.686 5.829 1.00 0.00 H new ATOM 0 HA TYR A 56 0.544 -4.008 5.996 1.00 0.00 H new ATOM 0 HB2 TYR A 56 -0.357 -2.209 8.324 1.00 0.00 H new ATOM 0 HB3 TYR A 56 0.276 -3.825 8.566 1.00 0.00 H new ATOM 0 HD1 TYR A 56 2.637 -4.368 7.894 1.00 0.00 H new ATOM 0 HD2 TYR A 56 1.091 -0.363 7.722 1.00 0.00 H new ATOM 0 HE1 TYR A 56 4.949 -3.481 7.757 1.00 0.00 H new ATOM 0 HE2 TYR A 56 3.403 0.523 7.585 1.00 0.00 H new ATOM 0 HH TYR A 56 5.584 0.049 7.527 1.00 0.00 H new ATOM 880 N GLU A 57 -2.386 -3.886 5.668 1.00 0.00 N ATOM 881 CA GLU A 57 -3.693 -4.604 5.696 1.00 0.00 C ATOM 882 C GLU A 57 -3.942 -5.298 4.355 1.00 0.00 C ATOM 883 O GLU A 57 -4.977 -5.929 4.219 1.00 0.00 O ATOM 884 CB GLU A 57 -4.738 -3.516 5.943 1.00 0.00 C ATOM 885 CG GLU A 57 -4.901 -3.296 7.449 1.00 0.00 C ATOM 886 CD GLU A 57 -6.365 -3.505 7.843 1.00 0.00 C ATOM 887 OE1 GLU A 57 -7.193 -2.719 7.411 1.00 0.00 O ATOM 888 OE2 GLU A 57 -6.633 -4.448 8.569 1.00 0.00 O ATOM 889 OXT GLU A 57 -3.092 -5.185 3.487 1.00 0.00 O ATOM 0 H GLU A 57 -2.270 -3.225 4.900 1.00 0.00 H new ATOM 0 HA GLU A 57 -3.724 -5.378 6.463 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -4.433 -2.588 5.460 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -5.692 -3.806 5.502 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -4.264 -3.988 7.999 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -4.582 -2.288 7.716 1.00 0.00 H new TER 896 GLU A 57 HETATM 897 ZN ZN A 58 3.335 13.631 -2.192 1.00 0.00 ZN