USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 467 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 Single : A 7 SER OG : rot 35:sc= 0.0894 USER MOD Single : A 9 SER OG : rot -115:sc= 1.21 USER MOD Single : A 12 GLN : amide:sc= -0.0786 X(o=-0.079,f=-0.079) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -3.31 K(o=-3.3,f=-5.1!) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.031) USER MOD Single : A 27 LYS NZ :NH3+ -147:sc= -0.289 (180deg=-0.722) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.909 K(o=-0.91,f=-2.3) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.125 USER MOD Single : A 41 THR OG1 : rot 73:sc= 1.9 USER MOD Single : A 42 LYS NZ :NH3+ 159:sc= -0.0849 (180deg=-0.717) USER MOD Single : A 43 TYR OH : rot 150:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -0.407 X(o=-0.41,f=-0.034) USER MOD Single : A 49 GLN : amide:sc= -1.55 K(o=-1.6,f=-2.3) USER MOD Single : A 52 THR OG1 : rot 64:sc= -0.0424 USER MOD Single : A 54 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 56 HIS : no HE2:sc= -1.98 K(o=-2,f=-3.9!) USER MOD Single : A 57 GLN : amide:sc= -7.09! C(o=-7.1!,f=-11!) USER MOD Single : A 58 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 59 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 90 N SER A 7 -6.404 -2.751 -6.300 1.00 0.00 N ATOM 91 CA SER A 7 -4.935 -2.670 -6.290 1.00 0.00 C ATOM 92 C SER A 7 -4.465 -1.286 -6.763 1.00 0.00 C ATOM 93 O SER A 7 -3.271 -0.977 -6.703 1.00 0.00 O ATOM 94 CB SER A 7 -4.352 -3.770 -7.206 1.00 0.00 C ATOM 95 OG SER A 7 -4.748 -5.045 -6.719 1.00 0.00 O ATOM 0 HA SER A 7 -4.581 -2.821 -5.270 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.705 -3.633 -8.228 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.265 -3.699 -7.232 1.00 0.00 H new ATOM 0 HG SER A 7 -5.653 -4.986 -6.347 1.00 0.00 H new ATOM 101 N GLU A 8 -5.416 -0.450 -7.216 1.00 0.00 N ATOM 102 CA GLU A 8 -5.100 0.908 -7.685 1.00 0.00 C ATOM 103 C GLU A 8 -4.651 1.778 -6.503 1.00 0.00 C ATOM 104 O GLU A 8 -3.716 2.566 -6.627 1.00 0.00 O ATOM 105 CB GLU A 8 -6.352 1.522 -8.376 1.00 0.00 C ATOM 106 CG GLU A 8 -6.017 2.887 -9.051 1.00 0.00 C ATOM 107 CD GLU A 8 -7.241 3.483 -9.766 1.00 0.00 C ATOM 108 OE1 GLU A 8 -8.191 2.756 -10.011 1.00 0.00 O ATOM 109 OE2 GLU A 8 -7.203 4.668 -10.056 1.00 0.00 O ATOM 0 H GLU A 8 -6.406 -0.691 -7.267 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.285 0.865 -8.408 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.733 0.828 -9.125 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.143 1.663 -7.640 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -5.659 3.588 -8.297 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.208 2.750 -9.768 1.00 0.00 H new ATOM 116 N SER A 9 -5.338 1.627 -5.355 1.00 0.00 N ATOM 117 CA SER A 9 -5.021 2.405 -4.142 1.00 0.00 C ATOM 118 C SER A 9 -3.596 2.113 -3.659 1.00 0.00 C ATOM 119 O SER A 9 -2.868 3.023 -3.266 1.00 0.00 O ATOM 120 CB SER A 9 -6.034 2.067 -3.025 1.00 0.00 C ATOM 121 OG SER A 9 -7.341 2.419 -3.462 1.00 0.00 O ATOM 0 H SER A 9 -6.114 0.975 -5.242 1.00 0.00 H new ATOM 0 HA SER A 9 -5.088 3.465 -4.386 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.990 1.004 -2.786 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.783 2.609 -2.113 1.00 0.00 H new ATOM 0 HG SER A 9 -7.689 3.144 -2.902 1.00 0.00 H new ATOM 127 N LEU A 10 -3.219 0.828 -3.674 1.00 0.00 N ATOM 128 CA LEU A 10 -1.888 0.398 -3.222 1.00 0.00 C ATOM 129 C LEU A 10 -0.807 1.015 -4.115 1.00 0.00 C ATOM 130 O LEU A 10 0.222 1.479 -3.616 1.00 0.00 O ATOM 131 CB LEU A 10 -1.794 -1.157 -3.306 1.00 0.00 C ATOM 132 CG LEU A 10 -2.537 -1.869 -2.120 1.00 0.00 C ATOM 133 CD1 LEU A 10 -4.035 -1.457 -2.074 1.00 0.00 C ATOM 134 CD2 LEU A 10 -2.406 -3.415 -2.273 1.00 0.00 C ATOM 0 H LEU A 10 -3.817 0.067 -3.995 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.736 0.726 -2.194 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.220 -1.493 -4.251 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.746 -1.455 -3.305 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.075 -1.558 -1.183 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.526 -1.964 -1.244 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.112 -0.378 -1.937 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.519 -1.739 -3.009 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.922 -3.907 -1.449 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.851 -3.726 -3.218 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.352 -3.694 -2.259 1.00 0.00 H new ATOM 146 N ARG A 11 -1.038 1.001 -5.444 1.00 0.00 N ATOM 147 CA ARG A 11 -0.047 1.549 -6.378 1.00 0.00 C ATOM 148 C ARG A 11 -0.020 3.075 -6.258 1.00 0.00 C ATOM 149 O ARG A 11 1.023 3.660 -6.013 1.00 0.00 O ATOM 150 CB ARG A 11 -0.406 1.138 -7.834 1.00 0.00 C ATOM 151 CG ARG A 11 0.732 1.543 -8.828 1.00 0.00 C ATOM 152 CD ARG A 11 0.362 1.141 -10.269 1.00 0.00 C ATOM 153 NE ARG A 11 0.202 -0.317 -10.342 1.00 0.00 N ATOM 154 CZ ARG A 11 -0.126 -0.947 -11.478 1.00 0.00 C ATOM 155 NH1 ARG A 11 -0.308 -0.273 -12.583 1.00 0.00 N ATOM 156 NH2 ARG A 11 -0.263 -2.245 -11.478 1.00 0.00 N ATOM 0 H ARG A 11 -1.880 0.626 -5.881 1.00 0.00 H new ATOM 0 HA ARG A 11 0.938 1.151 -6.132 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.569 0.061 -7.882 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.340 1.616 -8.131 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.901 2.619 -8.777 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.665 1.059 -8.538 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.562 1.635 -10.570 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.139 1.468 -10.960 1.00 0.00 H new ATOM 0 HE ARG A 11 0.346 -0.870 -9.497 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.200 0.741 -12.585 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.558 -0.761 -13.443 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.121 -2.773 -10.617 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.513 -2.731 -12.339 1.00 0.00 H new ATOM 170 N GLN A 12 -1.194 3.696 -6.419 1.00 0.00 N ATOM 171 CA GLN A 12 -1.338 5.161 -6.345 1.00 0.00 C ATOM 172 C GLN A 12 -0.368 5.862 -7.331 1.00 0.00 C ATOM 173 O GLN A 12 -0.772 6.318 -8.402 1.00 0.00 O ATOM 174 CB GLN A 12 -1.109 5.659 -4.886 1.00 0.00 C ATOM 175 CG GLN A 12 -1.526 7.167 -4.718 1.00 0.00 C ATOM 176 CD GLN A 12 -3.048 7.322 -4.772 1.00 0.00 C ATOM 177 OE1 GLN A 12 -3.585 7.962 -5.676 1.00 0.00 O ATOM 178 NE2 GLN A 12 -3.773 6.763 -3.843 1.00 0.00 N ATOM 0 H GLN A 12 -2.068 3.204 -6.603 1.00 0.00 H new ATOM 0 HA GLN A 12 -2.355 5.421 -6.637 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.685 5.042 -4.196 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.059 5.539 -4.620 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -1.151 7.549 -3.768 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -1.067 7.765 -5.505 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.324 6.233 -3.096 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.789 6.855 -3.864 1.00 0.00 H new ATOM 187 N GLY A 13 0.916 5.923 -6.947 1.00 0.00 N ATOM 188 CA GLY A 13 1.969 6.543 -7.759 1.00 0.00 C ATOM 189 C GLY A 13 1.919 8.057 -7.636 1.00 0.00 C ATOM 190 O GLY A 13 2.498 8.776 -8.451 1.00 0.00 O ATOM 0 H GLY A 13 1.252 5.542 -6.062 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.945 6.179 -7.438 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.848 6.254 -8.803 1.00 0.00 H new ATOM 194 N GLY A 14 1.215 8.532 -6.602 1.00 0.00 N ATOM 195 CA GLY A 14 1.066 9.969 -6.336 1.00 0.00 C ATOM 196 C GLY A 14 2.307 10.533 -5.654 1.00 0.00 C ATOM 197 O GLY A 14 2.424 11.745 -5.475 1.00 0.00 O ATOM 0 H GLY A 14 0.734 7.935 -5.929 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.889 10.499 -7.272 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.193 10.137 -5.705 1.00 0.00 H new ATOM 201 N GLY A 15 3.237 9.644 -5.266 1.00 0.00 N ATOM 202 CA GLY A 15 4.484 10.046 -4.588 1.00 0.00 C ATOM 203 C GLY A 15 4.243 10.258 -3.100 1.00 0.00 C ATOM 204 O GLY A 15 4.694 9.464 -2.268 1.00 0.00 O ATOM 0 H GLY A 15 3.149 8.638 -5.411 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.246 9.280 -4.733 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.867 10.964 -5.034 1.00 0.00 H new ATOM 208 N LYS A 16 3.517 11.332 -2.769 1.00 0.00 N ATOM 209 CA LYS A 16 3.202 11.648 -1.374 1.00 0.00 C ATOM 210 C LYS A 16 2.148 10.673 -0.874 1.00 0.00 C ATOM 211 O LYS A 16 1.001 10.708 -1.323 1.00 0.00 O ATOM 212 CB LYS A 16 2.654 13.082 -1.254 1.00 0.00 C ATOM 213 CG LYS A 16 3.670 14.107 -1.851 1.00 0.00 C ATOM 214 CD LYS A 16 3.267 15.571 -1.492 1.00 0.00 C ATOM 215 CE LYS A 16 1.808 15.886 -1.924 1.00 0.00 C ATOM 216 NZ LYS A 16 1.605 17.362 -1.929 1.00 0.00 N ATOM 0 H LYS A 16 3.138 11.994 -3.446 1.00 0.00 H new ATOM 0 HA LYS A 16 4.112 11.567 -0.779 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.701 13.159 -1.777 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.463 13.318 -0.207 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.669 13.898 -1.469 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.712 13.993 -2.934 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.370 15.724 -0.418 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.950 16.267 -1.980 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.614 15.477 -2.915 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.104 15.413 -1.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.629 17.577 -2.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.775 17.739 -0.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.269 17.801 -2.598 1.00 0.00 H new ATOM 230 N LEU A 17 2.551 9.803 0.031 1.00 0.00 N ATOM 231 CA LEU A 17 1.656 8.784 0.594 1.00 0.00 C ATOM 232 C LEU A 17 2.052 8.514 2.040 1.00 0.00 C ATOM 233 O LEU A 17 3.213 8.253 2.314 1.00 0.00 O ATOM 234 CB LEU A 17 1.760 7.482 -0.237 1.00 0.00 C ATOM 235 CG LEU A 17 0.570 6.481 0.115 1.00 0.00 C ATOM 236 CD1 LEU A 17 -0.619 6.674 -0.855 1.00 0.00 C ATOM 237 CD2 LEU A 17 1.066 5.002 0.099 1.00 0.00 C ATOM 0 H LEU A 17 3.501 9.774 0.402 1.00 0.00 H new ATOM 0 HA LEU A 17 0.626 9.141 0.562 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.735 7.722 -1.300 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.717 6.998 -0.042 1.00 0.00 H new ATOM 0 HG LEU A 17 0.223 6.710 1.123 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.418 5.980 -0.594 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.988 7.697 -0.779 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.290 6.482 -1.876 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.237 4.338 0.342 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.449 4.757 -0.892 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.860 4.876 0.836 1.00 0.00 H new ATOM 249 N ASN A 18 1.075 8.560 2.947 1.00 0.00 N ATOM 250 CA ASN A 18 1.304 8.324 4.386 1.00 0.00 C ATOM 251 C ASN A 18 0.152 7.484 4.910 1.00 0.00 C ATOM 252 O ASN A 18 -0.937 7.537 4.344 1.00 0.00 O ATOM 253 CB ASN A 18 1.342 9.706 5.190 1.00 0.00 C ATOM 254 CG ASN A 18 1.436 10.905 4.243 1.00 0.00 C ATOM 255 OD1 ASN A 18 2.318 10.956 3.395 1.00 0.00 O ATOM 256 ND2 ASN A 18 0.557 11.866 4.325 1.00 0.00 N ATOM 0 H ASN A 18 0.103 8.761 2.713 1.00 0.00 H new ATOM 0 HA ASN A 18 2.260 7.818 4.523 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.446 9.796 5.804 1.00 0.00 H new ATOM 0 HB3 ASN A 18 2.195 9.710 5.869 1.00 0.00 H new ATOM 0 HD21 ASN A 18 0.605 12.658 3.684 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.179 11.826 5.031 1.00 0.00 H new ATOM 263 N PHE A 19 0.430 6.679 5.954 1.00 0.00 N ATOM 264 CA PHE A 19 -0.557 5.776 6.585 1.00 0.00 C ATOM 265 C PHE A 19 -1.990 6.339 6.507 1.00 0.00 C ATOM 266 O PHE A 19 -2.929 5.588 6.339 1.00 0.00 O ATOM 267 CB PHE A 19 -0.153 5.573 8.071 1.00 0.00 C ATOM 268 CG PHE A 19 -0.081 6.956 8.748 1.00 0.00 C ATOM 269 CD1 PHE A 19 1.084 7.743 8.619 1.00 0.00 C ATOM 270 CD2 PHE A 19 -1.185 7.466 9.473 1.00 0.00 C ATOM 271 CE1 PHE A 19 1.145 9.016 9.203 1.00 0.00 C ATOM 272 CE2 PHE A 19 -1.113 8.741 10.060 1.00 0.00 C ATOM 273 CZ PHE A 19 0.050 9.512 9.922 1.00 0.00 C ATOM 0 H PHE A 19 1.352 6.636 6.388 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.555 4.828 6.047 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.880 4.939 8.579 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.811 5.068 8.137 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.932 7.363 8.068 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.083 6.875 9.575 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.037 9.615 9.098 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.954 9.127 10.617 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.102 10.492 10.372 1.00 0.00 H new ATOM 283 N ASP A 20 -2.121 7.672 6.610 1.00 0.00 N ATOM 284 CA ASP A 20 -3.438 8.334 6.536 1.00 0.00 C ATOM 285 C ASP A 20 -3.999 8.366 5.103 1.00 0.00 C ATOM 286 O ASP A 20 -5.170 8.115 4.883 1.00 0.00 O ATOM 287 CB ASP A 20 -3.266 9.781 7.069 1.00 0.00 C ATOM 288 CG ASP A 20 -4.614 10.502 7.203 1.00 0.00 C ATOM 289 OD1 ASP A 20 -5.358 10.152 8.104 1.00 0.00 O ATOM 290 OD2 ASP A 20 -4.881 11.391 6.407 1.00 0.00 O ATOM 0 H ASP A 20 -1.337 8.311 6.744 1.00 0.00 H new ATOM 0 HA ASP A 20 -4.152 7.770 7.136 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.770 9.755 8.039 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.619 10.342 6.395 1.00 0.00 H new ATOM 295 N GLU A 21 -3.150 8.729 4.134 1.00 0.00 N ATOM 296 CA GLU A 21 -3.597 8.873 2.729 1.00 0.00 C ATOM 297 C GLU A 21 -4.149 7.571 2.160 1.00 0.00 C ATOM 298 O GLU A 21 -5.210 7.547 1.528 1.00 0.00 O ATOM 299 CB GLU A 21 -2.434 9.380 1.830 1.00 0.00 C ATOM 300 CG GLU A 21 -1.865 10.719 2.374 1.00 0.00 C ATOM 301 CD GLU A 21 -0.855 11.327 1.383 1.00 0.00 C ATOM 302 OE1 GLU A 21 -1.268 11.651 0.281 1.00 0.00 O ATOM 303 OE2 GLU A 21 0.306 11.456 1.735 1.00 0.00 O ATOM 0 H GLU A 21 -2.161 8.928 4.286 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.403 9.606 2.733 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -1.643 8.631 1.793 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.790 9.518 0.809 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.680 11.422 2.547 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.381 10.550 3.336 1.00 0.00 H new ATOM 310 N LEU A 22 -3.431 6.493 2.417 1.00 0.00 N ATOM 311 CA LEU A 22 -3.859 5.169 1.957 1.00 0.00 C ATOM 312 C LEU A 22 -5.017 4.631 2.814 1.00 0.00 C ATOM 313 O LEU A 22 -5.986 4.107 2.279 1.00 0.00 O ATOM 314 CB LEU A 22 -2.644 4.211 1.989 1.00 0.00 C ATOM 315 CG LEU A 22 -1.912 4.204 3.411 1.00 0.00 C ATOM 316 CD1 LEU A 22 -2.320 2.957 4.223 1.00 0.00 C ATOM 317 CD2 LEU A 22 -0.352 4.250 3.216 1.00 0.00 C ATOM 0 H LEU A 22 -2.554 6.499 2.937 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.230 5.244 0.935 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.975 3.201 1.748 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.932 4.505 1.218 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.220 5.089 3.967 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.812 2.969 5.188 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.399 2.962 4.380 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.038 2.058 3.675 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.137 4.245 4.190 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.031 3.379 2.644 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.079 5.158 2.678 1.00 0.00 H new ATOM 329 N ARG A 23 -4.889 4.717 4.149 1.00 0.00 N ATOM 330 CA ARG A 23 -5.917 4.162 5.045 1.00 0.00 C ATOM 331 C ARG A 23 -7.279 4.791 4.807 1.00 0.00 C ATOM 332 O ARG A 23 -8.283 4.095 4.675 1.00 0.00 O ATOM 333 CB ARG A 23 -5.487 4.363 6.509 1.00 0.00 C ATOM 334 CG ARG A 23 -6.602 3.883 7.502 1.00 0.00 C ATOM 335 CD ARG A 23 -6.047 3.795 8.924 1.00 0.00 C ATOM 336 NE ARG A 23 -5.610 5.129 9.364 1.00 0.00 N ATOM 337 CZ ARG A 23 -5.026 5.344 10.551 1.00 0.00 C ATOM 338 NH1 ARG A 23 -4.815 4.358 11.385 1.00 0.00 N ATOM 339 NH2 ARG A 23 -4.658 6.554 10.877 1.00 0.00 N ATOM 0 H ARG A 23 -4.100 5.156 4.624 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.011 3.097 4.830 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.566 3.811 6.699 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.269 5.416 6.685 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.444 4.575 7.476 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.980 2.909 7.191 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.810 3.409 9.600 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.210 3.097 8.957 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.757 5.923 8.740 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.096 3.410 11.135 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.369 4.538 12.285 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.816 7.327 10.230 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.213 6.726 11.778 1.00 0.00 H new ATOM 353 N GLN A 24 -7.301 6.104 4.820 1.00 0.00 N ATOM 354 CA GLN A 24 -8.537 6.871 4.667 1.00 0.00 C ATOM 355 C GLN A 24 -9.245 6.517 3.389 1.00 0.00 C ATOM 356 O GLN A 24 -10.473 6.407 3.362 1.00 0.00 O ATOM 357 CB GLN A 24 -8.161 8.369 4.671 1.00 0.00 C ATOM 358 CG GLN A 24 -7.586 8.754 6.070 1.00 0.00 C ATOM 359 CD GLN A 24 -8.708 9.046 7.077 1.00 0.00 C ATOM 360 OE1 GLN A 24 -9.518 9.947 6.856 1.00 0.00 O ATOM 361 NE2 GLN A 24 -8.800 8.336 8.166 1.00 0.00 N ATOM 0 H GLN A 24 -6.467 6.680 4.936 1.00 0.00 H new ATOM 0 HA GLN A 24 -9.218 6.639 5.486 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.424 8.573 3.894 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.038 8.976 4.446 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.962 7.943 6.444 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.945 9.630 5.973 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.128 7.590 8.347 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.544 8.526 8.837 1.00 0.00 H new ATOM 370 N ASP A 25 -8.468 6.247 2.344 1.00 0.00 N ATOM 371 CA ASP A 25 -9.009 5.794 1.083 1.00 0.00 C ATOM 372 C ASP A 25 -9.513 4.357 1.205 1.00 0.00 C ATOM 373 O ASP A 25 -10.608 4.023 0.766 1.00 0.00 O ATOM 374 CB ASP A 25 -7.904 5.883 -0.002 1.00 0.00 C ATOM 375 CG ASP A 25 -8.479 5.581 -1.395 1.00 0.00 C ATOM 376 OD1 ASP A 25 -9.443 6.230 -1.761 1.00 0.00 O ATOM 377 OD2 ASP A 25 -7.954 4.705 -2.066 1.00 0.00 O ATOM 0 H ASP A 25 -7.452 6.338 2.355 1.00 0.00 H new ATOM 0 HA ASP A 25 -9.850 6.427 0.802 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -7.461 6.879 0.005 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.106 5.177 0.227 1.00 0.00 H new ATOM 382 N LEU A 26 -8.643 3.498 1.793 1.00 0.00 N ATOM 383 CA LEU A 26 -8.937 2.041 1.920 1.00 0.00 C ATOM 384 C LEU A 26 -10.138 1.788 2.808 1.00 0.00 C ATOM 385 O LEU A 26 -10.904 0.841 2.572 1.00 0.00 O ATOM 386 CB LEU A 26 -7.705 1.248 2.444 1.00 0.00 C ATOM 387 CG LEU A 26 -6.511 1.223 1.394 1.00 0.00 C ATOM 388 CD1 LEU A 26 -5.161 0.946 2.119 1.00 0.00 C ATOM 389 CD2 LEU A 26 -6.737 0.123 0.308 1.00 0.00 C ATOM 0 H LEU A 26 -7.744 3.780 2.183 1.00 0.00 H new ATOM 0 HA LEU A 26 -9.172 1.682 0.918 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.357 1.695 3.375 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.005 0.226 2.674 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.479 2.199 0.909 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.352 0.932 1.389 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.974 1.731 2.852 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.211 -0.018 2.625 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.905 0.130 -0.396 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.799 -0.854 0.787 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.665 0.325 -0.226 1.00 0.00 H new ATOM 401 N LYS A 27 -10.326 2.633 3.819 1.00 0.00 N ATOM 402 CA LYS A 27 -11.479 2.483 4.706 1.00 0.00 C ATOM 403 C LYS A 27 -12.782 2.466 3.865 1.00 0.00 C ATOM 404 O LYS A 27 -13.651 1.613 4.039 1.00 0.00 O ATOM 405 CB LYS A 27 -11.470 3.677 5.674 1.00 0.00 C ATOM 406 CG LYS A 27 -12.443 3.456 6.879 1.00 0.00 C ATOM 407 CD LYS A 27 -12.617 4.770 7.706 1.00 0.00 C ATOM 408 CE LYS A 27 -11.238 5.346 8.173 1.00 0.00 C ATOM 409 NZ LYS A 27 -10.388 4.242 8.712 1.00 0.00 N ATOM 0 H LYS A 27 -9.709 3.414 4.043 1.00 0.00 H new ATOM 0 HA LYS A 27 -11.430 1.548 5.265 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.458 3.834 6.048 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -11.756 4.582 5.138 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -13.413 3.122 6.511 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -12.057 2.665 7.523 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -13.137 5.514 7.102 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -13.243 4.572 8.576 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -10.734 5.831 7.337 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -11.391 6.107 8.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.789 4.608 9.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -10.997 3.483 9.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.786 3.865 7.953 1.00 0.00 H new ATOM 423 N GLY A 28 -12.863 3.415 2.923 1.00 0.00 N ATOM 424 CA GLY A 28 -14.014 3.534 2.012 1.00 0.00 C ATOM 425 C GLY A 28 -14.183 2.274 1.152 1.00 0.00 C ATOM 426 O GLY A 28 -15.307 1.872 0.844 1.00 0.00 O ATOM 0 H GLY A 28 -12.140 4.118 2.770 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -14.922 3.705 2.591 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.880 4.402 1.366 1.00 0.00 H new ATOM 430 N LYS A 29 -13.057 1.663 0.759 1.00 0.00 N ATOM 431 CA LYS A 29 -13.070 0.445 -0.086 1.00 0.00 C ATOM 432 C LYS A 29 -13.595 -0.766 0.699 1.00 0.00 C ATOM 433 O LYS A 29 -13.745 -1.861 0.153 1.00 0.00 O ATOM 434 CB LYS A 29 -11.629 0.155 -0.599 1.00 0.00 C ATOM 435 CG LYS A 29 -11.000 1.379 -1.335 1.00 0.00 C ATOM 436 CD LYS A 29 -11.735 1.676 -2.669 1.00 0.00 C ATOM 437 CE LYS A 29 -11.105 2.869 -3.404 1.00 0.00 C ATOM 438 NZ LYS A 29 -11.844 3.052 -4.681 1.00 0.00 N ATOM 0 H LYS A 29 -12.122 1.986 1.009 1.00 0.00 H new ATOM 0 HA LYS A 29 -13.736 0.617 -0.931 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -10.996 -0.123 0.244 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.653 -0.699 -1.276 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.045 2.256 -0.690 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.946 1.184 -1.534 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.701 0.794 -3.309 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.786 1.884 -2.468 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.166 3.770 -2.794 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.048 2.685 -3.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.440 3.855 -5.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.763 2.189 -5.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.847 3.240 -4.478 1.00 0.00 H new ATOM 452 N GLY A 30 -13.913 -0.531 1.962 1.00 0.00 N ATOM 453 CA GLY A 30 -14.477 -1.561 2.836 1.00 0.00 C ATOM 454 C GLY A 30 -13.441 -2.595 3.224 1.00 0.00 C ATOM 455 O GLY A 30 -13.804 -3.697 3.636 1.00 0.00 O ATOM 0 H GLY A 30 -13.790 0.375 2.414 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -14.880 -1.095 3.735 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -15.309 -2.051 2.331 1.00 0.00 H new ATOM 459 N HIS A 31 -12.140 -2.261 3.098 1.00 0.00 N ATOM 460 CA HIS A 31 -11.057 -3.195 3.446 1.00 0.00 C ATOM 461 C HIS A 31 -11.074 -3.453 4.947 1.00 0.00 C ATOM 462 O HIS A 31 -11.734 -2.735 5.699 1.00 0.00 O ATOM 463 CB HIS A 31 -9.692 -2.623 2.985 1.00 0.00 C ATOM 464 CG HIS A 31 -9.562 -2.745 1.492 1.00 0.00 C ATOM 465 ND1 HIS A 31 -10.658 -2.661 0.664 1.00 0.00 N ATOM 466 CD2 HIS A 31 -8.491 -3.019 0.681 1.00 0.00 C ATOM 467 CE1 HIS A 31 -10.239 -2.886 -0.581 1.00 0.00 C ATOM 468 NE2 HIS A 31 -8.920 -3.106 -0.636 1.00 0.00 N ATOM 0 H HIS A 31 -11.818 -1.354 2.759 1.00 0.00 H new ATOM 0 HA HIS A 31 -11.209 -4.144 2.932 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -9.607 -1.578 3.282 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -8.879 -3.160 3.474 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -7.472 -3.147 1.015 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -10.888 -2.890 -1.444 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -8.355 -3.296 -1.463 1.00 0.00 H new ATOM 476 N THR A 32 -10.397 -4.533 5.355 1.00 0.00 N ATOM 477 CA THR A 32 -10.379 -4.964 6.760 1.00 0.00 C ATOM 478 C THR A 32 -9.165 -4.397 7.448 1.00 0.00 C ATOM 479 O THR A 32 -8.200 -4.015 6.797 1.00 0.00 O ATOM 480 CB THR A 32 -10.370 -6.507 6.826 1.00 0.00 C ATOM 481 OG1 THR A 32 -9.151 -6.975 6.297 1.00 0.00 O ATOM 482 CG2 THR A 32 -11.545 -7.090 5.999 1.00 0.00 C ATOM 0 H THR A 32 -9.852 -5.127 4.730 1.00 0.00 H new ATOM 0 HA THR A 32 -11.270 -4.597 7.269 1.00 0.00 H new ATOM 0 HB THR A 32 -10.481 -6.824 7.863 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.132 -7.954 6.335 1.00 0.00 H new ATOM 0 HG21 THR A 32 -11.525 -8.178 6.055 1.00 0.00 H new ATOM 0 HG22 THR A 32 -12.490 -6.723 6.400 1.00 0.00 H new ATOM 0 HG23 THR A 32 -11.448 -6.779 4.959 1.00 0.00 H new ATOM 490 N ASP A 33 -9.205 -4.365 8.781 1.00 0.00 N ATOM 491 CA ASP A 33 -8.094 -3.842 9.569 1.00 0.00 C ATOM 492 C ASP A 33 -6.829 -4.656 9.305 1.00 0.00 C ATOM 493 O ASP A 33 -5.741 -4.088 9.196 1.00 0.00 O ATOM 494 CB ASP A 33 -8.469 -3.886 11.068 1.00 0.00 C ATOM 495 CG ASP A 33 -8.817 -5.324 11.475 1.00 0.00 C ATOM 496 OD1 ASP A 33 -9.665 -5.909 10.821 1.00 0.00 O ATOM 497 OD2 ASP A 33 -8.224 -5.821 12.420 1.00 0.00 O ATOM 0 H ASP A 33 -9.995 -4.695 9.335 1.00 0.00 H new ATOM 0 HA ASP A 33 -7.897 -2.809 9.281 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -7.639 -3.519 11.671 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.317 -3.229 11.259 1.00 0.00 H new ATOM 502 N ALA A 34 -6.982 -5.995 9.198 1.00 0.00 N ATOM 503 CA ALA A 34 -5.829 -6.867 8.944 1.00 0.00 C ATOM 504 C ALA A 34 -5.169 -6.469 7.614 1.00 0.00 C ATOM 505 O ALA A 34 -3.944 -6.399 7.526 1.00 0.00 O ATOM 506 CB ALA A 34 -6.298 -8.338 8.895 1.00 0.00 C ATOM 0 H ALA A 34 -7.875 -6.481 9.282 1.00 0.00 H new ATOM 0 HA ALA A 34 -5.098 -6.757 9.745 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.442 -8.987 8.706 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.754 -8.607 9.848 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.029 -8.460 8.096 1.00 0.00 H new ATOM 512 N GLU A 35 -5.963 -6.286 6.543 1.00 0.00 N ATOM 513 CA GLU A 35 -5.390 -5.959 5.228 1.00 0.00 C ATOM 514 C GLU A 35 -4.790 -4.558 5.241 1.00 0.00 C ATOM 515 O GLU A 35 -3.697 -4.336 4.725 1.00 0.00 O ATOM 516 CB GLU A 35 -6.515 -6.024 4.155 1.00 0.00 C ATOM 517 CG GLU A 35 -7.031 -7.479 3.969 1.00 0.00 C ATOM 518 CD GLU A 35 -8.195 -7.545 2.962 1.00 0.00 C ATOM 519 OE1 GLU A 35 -8.530 -6.523 2.379 1.00 0.00 O ATOM 520 OE2 GLU A 35 -8.734 -8.626 2.791 1.00 0.00 O ATOM 0 H GLU A 35 -6.980 -6.357 6.561 1.00 0.00 H new ATOM 0 HA GLU A 35 -4.603 -6.676 4.995 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -7.341 -5.377 4.451 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -6.138 -5.645 3.205 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -6.215 -8.114 3.624 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -7.358 -7.875 4.930 1.00 0.00 H new ATOM 527 N ILE A 36 -5.535 -3.617 5.822 1.00 0.00 N ATOM 528 CA ILE A 36 -5.089 -2.215 5.854 1.00 0.00 C ATOM 529 C ILE A 36 -3.754 -2.082 6.613 1.00 0.00 C ATOM 530 O ILE A 36 -2.822 -1.420 6.136 1.00 0.00 O ATOM 531 CB ILE A 36 -6.189 -1.344 6.555 1.00 0.00 C ATOM 532 CG1 ILE A 36 -7.466 -1.274 5.639 1.00 0.00 C ATOM 533 CG2 ILE A 36 -5.687 0.114 6.867 1.00 0.00 C ATOM 534 CD1 ILE A 36 -8.695 -0.750 6.402 1.00 0.00 C ATOM 0 H ILE A 36 -6.435 -3.790 6.271 1.00 0.00 H new ATOM 0 HA ILE A 36 -4.935 -1.869 4.832 1.00 0.00 H new ATOM 0 HB ILE A 36 -6.428 -1.820 7.506 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -7.265 -0.626 4.786 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -7.682 -2.266 5.242 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -6.484 0.677 7.352 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.822 0.067 7.528 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.407 0.609 5.937 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -9.553 -0.718 5.731 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -8.913 -1.413 7.239 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -8.490 0.253 6.777 1.00 0.00 H new ATOM 546 N GLU A 37 -3.704 -2.660 7.836 1.00 0.00 N ATOM 547 CA GLU A 37 -2.532 -2.539 8.695 1.00 0.00 C ATOM 548 C GLU A 37 -1.302 -3.153 8.042 1.00 0.00 C ATOM 549 O GLU A 37 -0.206 -2.623 8.113 1.00 0.00 O ATOM 550 CB GLU A 37 -2.790 -3.173 10.087 1.00 0.00 C ATOM 551 CG GLU A 37 -2.803 -4.728 10.063 1.00 0.00 C ATOM 552 CD GLU A 37 -3.309 -5.309 11.390 1.00 0.00 C ATOM 553 OE1 GLU A 37 -4.330 -4.841 11.863 1.00 0.00 O ATOM 554 OE2 GLU A 37 -2.676 -6.220 11.907 1.00 0.00 O ATOM 0 H GLU A 37 -4.464 -3.209 8.237 1.00 0.00 H new ATOM 0 HA GLU A 37 -2.340 -1.476 8.838 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.021 -2.834 10.781 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -3.745 -2.815 10.470 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.438 -5.075 9.248 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -1.797 -5.098 9.863 1.00 0.00 H new ATOM 561 N ALA A 38 -1.514 -4.303 7.417 1.00 0.00 N ATOM 562 CA ALA A 38 -0.447 -5.033 6.751 1.00 0.00 C ATOM 563 C ALA A 38 0.078 -4.254 5.539 1.00 0.00 C ATOM 564 O ALA A 38 1.282 -4.241 5.285 1.00 0.00 O ATOM 565 CB ALA A 38 -1.024 -6.392 6.301 1.00 0.00 C ATOM 0 H ALA A 38 -2.427 -4.754 7.358 1.00 0.00 H new ATOM 0 HA ALA A 38 0.391 -5.175 7.434 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -0.248 -6.967 5.796 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -1.376 -6.944 7.172 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -1.856 -6.225 5.616 1.00 0.00 H new ATOM 571 N ILE A 39 -0.852 -3.712 4.730 1.00 0.00 N ATOM 572 CA ILE A 39 -0.452 -3.048 3.445 1.00 0.00 C ATOM 573 C ILE A 39 0.461 -1.847 3.686 1.00 0.00 C ATOM 574 O ILE A 39 1.500 -1.694 3.026 1.00 0.00 O ATOM 575 CB ILE A 39 -1.798 -2.559 2.664 1.00 0.00 C ATOM 576 CG1 ILE A 39 -2.193 -3.557 1.505 1.00 0.00 C ATOM 577 CG2 ILE A 39 -1.718 -1.089 2.061 1.00 0.00 C ATOM 578 CD1 ILE A 39 -2.660 -4.921 2.056 1.00 0.00 C ATOM 0 H ILE A 39 -1.854 -3.712 4.920 1.00 0.00 H new ATOM 0 HA ILE A 39 0.102 -3.770 2.845 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.563 -2.550 3.440 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -2.988 -3.117 0.902 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -1.338 -3.705 0.846 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -2.656 -0.849 1.560 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.543 -0.375 2.866 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.900 -1.034 1.343 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -2.922 -5.578 1.227 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -1.856 -5.373 2.637 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -3.532 -4.776 2.694 1.00 0.00 H new ATOM 590 N PHE A 40 0.066 -0.988 4.616 1.00 0.00 N ATOM 591 CA PHE A 40 0.838 0.222 4.922 1.00 0.00 C ATOM 592 C PHE A 40 2.156 -0.139 5.555 1.00 0.00 C ATOM 593 O PHE A 40 3.184 0.464 5.286 1.00 0.00 O ATOM 594 CB PHE A 40 -0.004 1.211 5.787 1.00 0.00 C ATOM 595 CG PHE A 40 0.350 1.108 7.271 1.00 0.00 C ATOM 596 CD1 PHE A 40 -0.283 0.155 8.050 1.00 0.00 C ATOM 597 CD2 PHE A 40 1.339 1.918 7.835 1.00 0.00 C ATOM 598 CE1 PHE A 40 0.052 -0.012 9.391 1.00 0.00 C ATOM 599 CE2 PHE A 40 1.668 1.766 9.179 1.00 0.00 C ATOM 600 CZ PHE A 40 1.029 0.800 9.962 1.00 0.00 C ATOM 0 H PHE A 40 -0.781 -1.101 5.173 1.00 0.00 H new ATOM 0 HA PHE A 40 1.069 0.744 3.993 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.166 2.231 5.442 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -1.065 1.001 5.651 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -1.048 -0.468 7.611 1.00 0.00 H new ATOM 0 HD2 PHE A 40 1.845 2.657 7.232 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -0.443 -0.766 9.985 1.00 0.00 H new ATOM 0 HE2 PHE A 40 2.423 2.400 9.621 1.00 0.00 H new ATOM 0 HZ PHE A 40 1.291 0.684 11.003 1.00 0.00 H new ATOM 610 N THR A 41 2.066 -1.104 6.474 1.00 0.00 N ATOM 611 CA THR A 41 3.205 -1.535 7.255 1.00 0.00 C ATOM 612 C THR A 41 4.325 -2.026 6.367 1.00 0.00 C ATOM 613 O THR A 41 5.497 -1.710 6.604 1.00 0.00 O ATOM 614 CB THR A 41 2.727 -2.647 8.226 1.00 0.00 C ATOM 615 OG1 THR A 41 1.945 -2.056 9.249 1.00 0.00 O ATOM 616 CG2 THR A 41 3.893 -3.399 8.892 1.00 0.00 C ATOM 0 H THR A 41 1.201 -1.600 6.689 1.00 0.00 H new ATOM 0 HA THR A 41 3.605 -0.695 7.822 1.00 0.00 H new ATOM 0 HB THR A 41 2.155 -3.365 7.637 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.078 -1.784 8.882 1.00 0.00 H new ATOM 0 HG21 THR A 41 3.498 -4.164 9.560 1.00 0.00 H new ATOM 0 HG22 THR A 41 4.508 -3.869 8.125 1.00 0.00 H new ATOM 0 HG23 THR A 41 4.500 -2.697 9.464 1.00 0.00 H new ATOM 624 N LYS A 42 3.976 -2.842 5.373 1.00 0.00 N ATOM 625 CA LYS A 42 4.985 -3.393 4.504 1.00 0.00 C ATOM 626 C LYS A 42 5.613 -2.296 3.636 1.00 0.00 C ATOM 627 O LYS A 42 6.839 -2.228 3.520 1.00 0.00 O ATOM 628 CB LYS A 42 4.304 -4.460 3.615 1.00 0.00 C ATOM 629 CG LYS A 42 5.363 -5.241 2.802 1.00 0.00 C ATOM 630 CD LYS A 42 4.702 -6.341 1.938 1.00 0.00 C ATOM 631 CE LYS A 42 5.793 -7.121 1.162 1.00 0.00 C ATOM 632 NZ LYS A 42 6.728 -7.739 2.149 1.00 0.00 N ATOM 0 H LYS A 42 3.019 -3.125 5.161 1.00 0.00 H new ATOM 0 HA LYS A 42 5.786 -3.840 5.093 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.733 -5.149 4.237 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.597 -3.981 2.938 1.00 0.00 H new ATOM 0 HG2 LYS A 42 5.914 -4.553 2.161 1.00 0.00 H new ATOM 0 HG3 LYS A 42 6.086 -5.693 3.481 1.00 0.00 H new ATOM 0 HD2 LYS A 42 4.135 -7.023 2.572 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.995 -5.893 1.240 1.00 0.00 H new ATOM 0 HE2 LYS A 42 5.337 -7.891 0.539 1.00 0.00 H new ATOM 0 HE3 LYS A 42 6.335 -6.451 0.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 7.233 -8.530 1.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 7.415 -7.027 2.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 6.188 -8.091 2.965 1.00 0.00 H new ATOM 646 N TYR A 43 4.768 -1.478 2.980 1.00 0.00 N ATOM 647 CA TYR A 43 5.295 -0.443 2.076 1.00 0.00 C ATOM 648 C TYR A 43 5.892 0.720 2.849 1.00 0.00 C ATOM 649 O TYR A 43 6.873 1.308 2.407 1.00 0.00 O ATOM 650 CB TYR A 43 4.146 0.040 1.137 1.00 0.00 C ATOM 651 CG TYR A 43 3.384 -1.158 0.491 1.00 0.00 C ATOM 652 CD1 TYR A 43 4.077 -2.300 0.021 1.00 0.00 C ATOM 653 CD2 TYR A 43 1.976 -1.113 0.316 1.00 0.00 C ATOM 654 CE1 TYR A 43 3.398 -3.357 -0.589 1.00 0.00 C ATOM 655 CE2 TYR A 43 1.305 -2.189 -0.297 1.00 0.00 C ATOM 656 CZ TYR A 43 2.017 -3.303 -0.744 1.00 0.00 C ATOM 657 OH TYR A 43 1.349 -4.354 -1.339 1.00 0.00 O ATOM 0 H TYR A 43 3.751 -1.511 3.055 1.00 0.00 H new ATOM 0 HA TYR A 43 6.100 -0.870 1.478 1.00 0.00 H new ATOM 0 HB2 TYR A 43 3.446 0.653 1.705 1.00 0.00 H new ATOM 0 HB3 TYR A 43 4.560 0.673 0.352 1.00 0.00 H new ATOM 0 HD1 TYR A 43 5.149 -2.355 0.136 1.00 0.00 H new ATOM 0 HD2 TYR A 43 1.418 -0.252 0.654 1.00 0.00 H new ATOM 0 HE1 TYR A 43 3.947 -4.218 -0.941 1.00 0.00 H new ATOM 0 HE2 TYR A 43 0.233 -2.152 -0.422 1.00 0.00 H new ATOM 0 HH TYR A 43 0.443 -4.416 -0.970 1.00 0.00 H new ATOM 667 N ASP A 44 5.340 1.029 4.026 1.00 0.00 N ATOM 668 CA ASP A 44 5.845 2.122 4.885 1.00 0.00 C ATOM 669 C ASP A 44 6.620 1.462 6.029 1.00 0.00 C ATOM 670 O ASP A 44 6.024 0.764 6.853 1.00 0.00 O ATOM 671 CB ASP A 44 4.639 2.967 5.416 1.00 0.00 C ATOM 672 CG ASP A 44 3.563 3.119 4.331 1.00 0.00 C ATOM 673 OD1 ASP A 44 3.932 3.274 3.179 1.00 0.00 O ATOM 674 OD2 ASP A 44 2.389 3.083 4.667 1.00 0.00 O ATOM 0 H ASP A 44 4.536 0.537 4.415 1.00 0.00 H new ATOM 0 HA ASP A 44 6.499 2.802 4.339 1.00 0.00 H new ATOM 0 HB2 ASP A 44 4.211 2.486 6.295 1.00 0.00 H new ATOM 0 HB3 ASP A 44 4.988 3.951 5.729 1.00 0.00 H new ATOM 679 N GLN A 45 7.951 1.614 6.029 1.00 0.00 N ATOM 680 CA GLN A 45 8.791 0.951 7.029 1.00 0.00 C ATOM 681 C GLN A 45 8.500 1.443 8.452 1.00 0.00 C ATOM 682 O GLN A 45 8.264 0.617 9.339 1.00 0.00 O ATOM 683 CB GLN A 45 10.280 1.231 6.669 1.00 0.00 C ATOM 684 CG GLN A 45 10.592 0.802 5.202 1.00 0.00 C ATOM 685 CD GLN A 45 10.381 -0.700 4.991 1.00 0.00 C ATOM 686 OE1 GLN A 45 11.331 -1.477 5.079 1.00 0.00 O ATOM 687 NE2 GLN A 45 9.178 -1.151 4.744 1.00 0.00 N ATOM 0 H GLN A 45 8.462 2.184 5.355 1.00 0.00 H new ATOM 0 HA GLN A 45 8.575 -0.117 7.013 1.00 0.00 H new ATOM 0 HB2 GLN A 45 10.495 2.292 6.795 1.00 0.00 H new ATOM 0 HB3 GLN A 45 10.931 0.691 7.356 1.00 0.00 H new ATOM 0 HG2 GLN A 45 9.953 1.359 4.517 1.00 0.00 H new ATOM 0 HG3 GLN A 45 11.622 1.062 4.959 1.00 0.00 H new ATOM 0 HE21 GLN A 45 8.395 -0.502 4.672 1.00 0.00 H new ATOM 0 HE22 GLN A 45 9.023 -2.152 4.623 1.00 0.00 H new ATOM 696 N ASP A 46 8.483 2.773 8.690 1.00 0.00 N ATOM 697 CA ASP A 46 8.188 3.342 10.020 1.00 0.00 C ATOM 698 C ASP A 46 6.786 3.960 10.052 1.00 0.00 C ATOM 699 O ASP A 46 6.361 4.480 11.083 1.00 0.00 O ATOM 700 CB ASP A 46 9.257 4.426 10.296 1.00 0.00 C ATOM 701 CG ASP A 46 10.660 3.807 10.210 1.00 0.00 C ATOM 702 OD1 ASP A 46 10.848 2.749 10.788 1.00 0.00 O ATOM 703 OD2 ASP A 46 11.515 4.388 9.559 1.00 0.00 O ATOM 0 H ASP A 46 8.671 3.474 7.973 1.00 0.00 H new ATOM 0 HA ASP A 46 8.214 2.562 10.781 1.00 0.00 H new ATOM 0 HB2 ASP A 46 9.162 5.236 9.573 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.101 4.860 11.283 1.00 0.00 H new ATOM 708 N GLY A 47 6.080 3.936 8.909 1.00 0.00 N ATOM 709 CA GLY A 47 4.735 4.537 8.815 1.00 0.00 C ATOM 710 C GLY A 47 4.686 5.971 9.340 1.00 0.00 C ATOM 711 O GLY A 47 3.620 6.456 9.713 1.00 0.00 O ATOM 0 H GLY A 47 6.413 3.511 8.043 1.00 0.00 H new ATOM 0 HA2 GLY A 47 4.409 4.525 7.775 1.00 0.00 H new ATOM 0 HA3 GLY A 47 4.029 3.925 9.377 1.00 0.00 H new ATOM 715 N ASP A 48 5.857 6.632 9.376 1.00 0.00 N ATOM 716 CA ASP A 48 5.997 8.023 9.875 1.00 0.00 C ATOM 717 C ASP A 48 6.485 8.973 8.781 1.00 0.00 C ATOM 718 O ASP A 48 6.533 10.183 8.995 1.00 0.00 O ATOM 719 CB ASP A 48 7.010 8.013 11.047 1.00 0.00 C ATOM 720 CG ASP A 48 7.102 9.395 11.721 1.00 0.00 C ATOM 721 OD1 ASP A 48 6.076 9.876 12.171 1.00 0.00 O ATOM 722 OD2 ASP A 48 8.191 9.951 11.768 1.00 0.00 O ATOM 0 H ASP A 48 6.736 6.222 9.061 1.00 0.00 H new ATOM 0 HA ASP A 48 5.021 8.381 10.203 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.710 7.267 11.783 1.00 0.00 H new ATOM 0 HB3 ASP A 48 7.993 7.720 10.678 1.00 0.00 H new ATOM 727 N GLN A 49 6.879 8.412 7.631 1.00 0.00 N ATOM 728 CA GLN A 49 7.422 9.192 6.492 1.00 0.00 C ATOM 729 C GLN A 49 6.658 8.857 5.212 1.00 0.00 C ATOM 730 O GLN A 49 5.938 7.859 5.143 1.00 0.00 O ATOM 731 CB GLN A 49 8.964 8.889 6.325 1.00 0.00 C ATOM 732 CG GLN A 49 9.289 7.373 6.529 1.00 0.00 C ATOM 733 CD GLN A 49 8.544 6.495 5.517 1.00 0.00 C ATOM 734 OE1 GLN A 49 8.712 6.662 4.308 1.00 0.00 O ATOM 735 NE2 GLN A 49 7.722 5.571 5.941 1.00 0.00 N ATOM 0 H GLN A 49 6.834 7.408 7.456 1.00 0.00 H new ATOM 0 HA GLN A 49 7.297 10.256 6.692 1.00 0.00 H new ATOM 0 HB2 GLN A 49 9.289 9.199 5.332 1.00 0.00 H new ATOM 0 HB3 GLN A 49 9.530 9.481 7.044 1.00 0.00 H new ATOM 0 HG2 GLN A 49 10.363 7.214 6.429 1.00 0.00 H new ATOM 0 HG3 GLN A 49 9.016 7.075 7.541 1.00 0.00 H new ATOM 0 HE21 GLN A 49 7.583 5.433 6.942 1.00 0.00 H new ATOM 0 HE22 GLN A 49 7.220 4.989 5.271 1.00 0.00 H new ATOM 744 N GLU A 50 6.843 9.709 4.192 1.00 0.00 N ATOM 745 CA GLU A 50 6.220 9.564 2.893 1.00 0.00 C ATOM 746 C GLU A 50 6.931 8.460 2.127 1.00 0.00 C ATOM 747 O GLU A 50 8.128 8.244 2.329 1.00 0.00 O ATOM 748 CB GLU A 50 6.313 10.894 2.099 1.00 0.00 C ATOM 749 CG GLU A 50 5.611 12.041 2.873 1.00 0.00 C ATOM 750 CD GLU A 50 5.634 13.357 2.081 1.00 0.00 C ATOM 751 OE1 GLU A 50 6.047 13.345 0.929 1.00 0.00 O ATOM 752 OE2 GLU A 50 5.224 14.360 2.641 1.00 0.00 O ATOM 0 H GLU A 50 7.444 10.530 4.261 1.00 0.00 H new ATOM 0 HA GLU A 50 5.168 9.310 3.023 1.00 0.00 H new ATOM 0 HB2 GLU A 50 7.359 11.150 1.928 1.00 0.00 H new ATOM 0 HB3 GLU A 50 5.851 10.772 1.119 1.00 0.00 H new ATOM 0 HG2 GLU A 50 4.579 11.760 3.083 1.00 0.00 H new ATOM 0 HG3 GLU A 50 6.103 12.186 3.835 1.00 0.00 H new ATOM 759 N LEU A 51 6.184 7.739 1.280 1.00 0.00 N ATOM 760 CA LEU A 51 6.757 6.615 0.523 1.00 0.00 C ATOM 761 C LEU A 51 7.294 7.112 -0.825 1.00 0.00 C ATOM 762 O LEU A 51 6.572 7.711 -1.621 1.00 0.00 O ATOM 763 CB LEU A 51 5.650 5.564 0.252 1.00 0.00 C ATOM 764 CG LEU A 51 6.213 4.252 -0.432 1.00 0.00 C ATOM 765 CD1 LEU A 51 7.216 3.491 0.503 1.00 0.00 C ATOM 766 CD2 LEU A 51 5.021 3.332 -0.833 1.00 0.00 C ATOM 0 H LEU A 51 5.194 7.910 1.102 1.00 0.00 H new ATOM 0 HA LEU A 51 7.568 6.174 1.103 1.00 0.00 H new ATOM 0 HB2 LEU A 51 5.166 5.300 1.192 1.00 0.00 H new ATOM 0 HB3 LEU A 51 4.885 6.004 -0.388 1.00 0.00 H new ATOM 0 HG LEU A 51 6.770 4.538 -1.324 1.00 0.00 H new ATOM 0 HD11 LEU A 51 7.579 2.597 -0.004 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.058 4.141 0.739 1.00 0.00 H new ATOM 0 HD13 LEU A 51 6.709 3.205 1.425 1.00 0.00 H new ATOM 0 HD21 LEU A 51 5.403 2.427 -1.305 1.00 0.00 H new ATOM 0 HD22 LEU A 51 4.452 3.065 0.057 1.00 0.00 H new ATOM 0 HD23 LEU A 51 4.373 3.860 -1.533 1.00 0.00 H new ATOM 778 N THR A 52 8.594 6.877 -1.033 1.00 0.00 N ATOM 779 CA THR A 52 9.291 7.310 -2.223 1.00 0.00 C ATOM 780 C THR A 52 9.008 6.351 -3.328 1.00 0.00 C ATOM 781 O THR A 52 8.281 5.380 -3.171 1.00 0.00 O ATOM 782 CB THR A 52 10.810 7.428 -1.930 1.00 0.00 C ATOM 783 OG1 THR A 52 11.500 7.775 -3.122 1.00 0.00 O ATOM 784 CG2 THR A 52 11.383 6.101 -1.376 1.00 0.00 C ATOM 0 H THR A 52 9.185 6.377 -0.369 1.00 0.00 H new ATOM 0 HA THR A 52 8.942 8.296 -2.531 1.00 0.00 H new ATOM 0 HB THR A 52 10.948 8.203 -1.176 1.00 0.00 H new ATOM 0 HG1 THR A 52 11.210 8.662 -3.422 1.00 0.00 H new ATOM 0 HG21 THR A 52 12.449 6.218 -1.181 1.00 0.00 H new ATOM 0 HG22 THR A 52 10.871 5.843 -0.449 1.00 0.00 H new ATOM 0 HG23 THR A 52 11.233 5.307 -2.107 1.00 0.00 H new ATOM 792 N GLU A 53 9.580 6.684 -4.454 1.00 0.00 N ATOM 793 CA GLU A 53 9.400 5.939 -5.663 1.00 0.00 C ATOM 794 C GLU A 53 10.232 4.662 -5.633 1.00 0.00 C ATOM 795 O GLU A 53 9.735 3.594 -5.940 1.00 0.00 O ATOM 796 CB GLU A 53 9.735 6.866 -6.870 1.00 0.00 C ATOM 797 CG GLU A 53 11.267 7.151 -6.982 1.00 0.00 C ATOM 798 CD GLU A 53 11.533 8.269 -7.998 1.00 0.00 C ATOM 799 OE1 GLU A 53 10.956 8.209 -9.069 1.00 0.00 O ATOM 800 OE2 GLU A 53 12.304 9.165 -7.685 1.00 0.00 O ATOM 0 H GLU A 53 10.193 7.493 -4.555 1.00 0.00 H new ATOM 0 HA GLU A 53 8.365 5.615 -5.768 1.00 0.00 H new ATOM 0 HB2 GLU A 53 9.384 6.402 -7.792 1.00 0.00 H new ATOM 0 HB3 GLU A 53 9.198 7.808 -6.763 1.00 0.00 H new ATOM 0 HG2 GLU A 53 11.662 7.436 -6.007 1.00 0.00 H new ATOM 0 HG3 GLU A 53 11.790 6.244 -7.285 1.00 0.00 H new ATOM 807 N HIS A 54 11.524 4.785 -5.299 1.00 0.00 N ATOM 808 CA HIS A 54 12.418 3.608 -5.366 1.00 0.00 C ATOM 809 C HIS A 54 11.824 2.457 -4.552 1.00 0.00 C ATOM 810 O HIS A 54 11.660 1.351 -5.084 1.00 0.00 O ATOM 811 CB HIS A 54 13.812 4.009 -4.816 1.00 0.00 C ATOM 812 CG HIS A 54 14.784 2.859 -4.935 1.00 0.00 C ATOM 813 ND1 HIS A 54 15.260 2.426 -6.162 1.00 0.00 N ATOM 814 CD2 HIS A 54 15.345 2.030 -3.998 1.00 0.00 C ATOM 815 CE1 HIS A 54 16.067 1.376 -5.934 1.00 0.00 C ATOM 816 NE2 HIS A 54 16.154 1.091 -4.631 1.00 0.00 N ATOM 0 H HIS A 54 11.967 5.651 -4.990 1.00 0.00 H new ATOM 0 HA HIS A 54 12.522 3.274 -6.398 1.00 0.00 H new ATOM 0 HB2 HIS A 54 14.191 4.871 -5.366 1.00 0.00 H new ATOM 0 HB3 HIS A 54 13.724 4.310 -3.772 1.00 0.00 H new ATOM 0 HD2 HIS A 54 15.184 2.096 -2.932 1.00 0.00 H new ATOM 0 HE1 HIS A 54 16.583 0.829 -6.709 1.00 0.00 H new ATOM 0 HE2 HIS A 54 16.697 0.346 -4.195 1.00 0.00 H new ATOM 824 N GLU A 55 11.444 2.711 -3.296 1.00 0.00 N ATOM 825 CA GLU A 55 10.822 1.684 -2.473 1.00 0.00 C ATOM 826 C GLU A 55 9.511 1.232 -3.128 1.00 0.00 C ATOM 827 O GLU A 55 9.260 0.045 -3.245 1.00 0.00 O ATOM 828 CB GLU A 55 10.534 2.271 -1.075 1.00 0.00 C ATOM 829 CG GLU A 55 11.854 2.674 -0.358 1.00 0.00 C ATOM 830 CD GLU A 55 11.576 3.300 1.022 1.00 0.00 C ATOM 831 OE1 GLU A 55 10.436 3.281 1.460 1.00 0.00 O ATOM 832 OE2 GLU A 55 12.521 3.785 1.621 1.00 0.00 O ATOM 0 H GLU A 55 11.557 3.614 -2.835 1.00 0.00 H new ATOM 0 HA GLU A 55 11.488 0.826 -2.379 1.00 0.00 H new ATOM 0 HB2 GLU A 55 9.886 3.142 -1.169 1.00 0.00 H new ATOM 0 HB3 GLU A 55 9.997 1.538 -0.472 1.00 0.00 H new ATOM 0 HG2 GLU A 55 12.488 1.795 -0.240 1.00 0.00 H new ATOM 0 HG3 GLU A 55 12.404 3.383 -0.977 1.00 0.00 H new ATOM 839 N HIS A 56 8.683 2.200 -3.569 1.00 0.00 N ATOM 840 CA HIS A 56 7.397 1.867 -4.205 1.00 0.00 C ATOM 841 C HIS A 56 7.598 0.948 -5.420 1.00 0.00 C ATOM 842 O HIS A 56 6.926 -0.074 -5.524 1.00 0.00 O ATOM 843 CB HIS A 56 6.661 3.155 -4.642 1.00 0.00 C ATOM 844 CG HIS A 56 5.269 2.846 -5.101 1.00 0.00 C ATOM 845 ND1 HIS A 56 4.838 3.108 -6.385 1.00 0.00 N ATOM 846 CD2 HIS A 56 4.214 2.283 -4.446 1.00 0.00 C ATOM 847 CE1 HIS A 56 3.564 2.706 -6.465 1.00 0.00 C ATOM 848 NE2 HIS A 56 3.134 2.195 -5.304 1.00 0.00 N ATOM 0 H HIS A 56 8.878 3.199 -3.498 1.00 0.00 H new ATOM 0 HA HIS A 56 6.791 1.338 -3.469 1.00 0.00 H new ATOM 0 HB2 HIS A 56 6.626 3.859 -3.810 1.00 0.00 H new ATOM 0 HB3 HIS A 56 7.214 3.640 -5.446 1.00 0.00 H new ATOM 0 HD1 HIS A 56 5.388 3.529 -7.134 1.00 0.00 H new ATOM 0 HD2 HIS A 56 4.221 1.956 -3.417 1.00 0.00 H new ATOM 0 HE1 HIS A 56 2.958 2.784 -7.355 1.00 0.00 H new ATOM 856 N GLN A 57 8.517 1.314 -6.344 1.00 0.00 N ATOM 857 CA GLN A 57 8.753 0.481 -7.549 1.00 0.00 C ATOM 858 C GLN A 57 9.050 -0.992 -7.164 1.00 0.00 C ATOM 859 O GLN A 57 8.556 -1.916 -7.817 1.00 0.00 O ATOM 860 CB GLN A 57 9.933 1.067 -8.402 1.00 0.00 C ATOM 861 CG GLN A 57 9.492 2.288 -9.309 1.00 0.00 C ATOM 862 CD GLN A 57 9.410 3.595 -8.526 1.00 0.00 C ATOM 863 OE1 GLN A 57 10.399 4.327 -8.468 1.00 0.00 O ATOM 864 NE2 GLN A 57 8.301 3.911 -7.879 1.00 0.00 N ATOM 0 H GLN A 57 9.092 2.154 -6.284 1.00 0.00 H new ATOM 0 HA GLN A 57 7.843 0.498 -8.149 1.00 0.00 H new ATOM 0 HB2 GLN A 57 10.733 1.387 -7.734 1.00 0.00 H new ATOM 0 HB3 GLN A 57 10.342 0.280 -9.035 1.00 0.00 H new ATOM 0 HG2 GLN A 57 10.201 2.403 -10.129 1.00 0.00 H new ATOM 0 HG3 GLN A 57 8.521 2.073 -9.755 1.00 0.00 H new ATOM 0 HE21 GLN A 57 7.487 3.299 -7.933 1.00 0.00 H new ATOM 0 HE22 GLN A 57 8.259 4.767 -7.326 1.00 0.00 H new ATOM 873 N GLN A 58 9.847 -1.209 -6.105 1.00 0.00 N ATOM 874 CA GLN A 58 10.178 -2.581 -5.661 1.00 0.00 C ATOM 875 C GLN A 58 8.897 -3.304 -5.201 1.00 0.00 C ATOM 876 O GLN A 58 8.581 -4.396 -5.683 1.00 0.00 O ATOM 877 CB GLN A 58 11.219 -2.509 -4.515 1.00 0.00 C ATOM 878 CG GLN A 58 12.565 -1.936 -5.045 1.00 0.00 C ATOM 879 CD GLN A 58 13.579 -1.793 -3.904 1.00 0.00 C ATOM 880 OE1 GLN A 58 13.374 -0.992 -2.992 1.00 0.00 O ATOM 881 NE2 GLN A 58 14.660 -2.525 -3.901 1.00 0.00 N ATOM 0 H GLN A 58 10.270 -0.468 -5.546 1.00 0.00 H new ATOM 0 HA GLN A 58 10.608 -3.147 -6.488 1.00 0.00 H new ATOM 0 HB2 GLN A 58 10.840 -1.880 -3.709 1.00 0.00 H new ATOM 0 HB3 GLN A 58 11.378 -3.503 -4.096 1.00 0.00 H new ATOM 0 HG2 GLN A 58 12.968 -2.593 -5.816 1.00 0.00 H new ATOM 0 HG3 GLN A 58 12.395 -0.965 -5.511 1.00 0.00 H new ATOM 0 HE21 GLN A 58 14.829 -3.188 -4.657 1.00 0.00 H new ATOM 0 HE22 GLN A 58 15.336 -2.434 -3.142 1.00 0.00 H new ATOM 890 N MET A 59 8.153 -2.683 -4.270 1.00 0.00 N ATOM 891 CA MET A 59 6.920 -3.239 -3.751 1.00 0.00 C ATOM 892 C MET A 59 5.918 -3.430 -4.873 1.00 0.00 C ATOM 893 O MET A 59 5.136 -4.379 -4.862 1.00 0.00 O ATOM 894 CB MET A 59 6.341 -2.260 -2.704 1.00 0.00 C ATOM 895 CG MET A 59 7.364 -1.982 -1.574 1.00 0.00 C ATOM 896 SD MET A 59 7.676 -3.497 -0.597 1.00 0.00 S ATOM 897 CE MET A 59 9.357 -3.890 -1.171 1.00 0.00 C ATOM 0 H MET A 59 8.401 -1.781 -3.864 1.00 0.00 H new ATOM 0 HA MET A 59 7.120 -4.208 -3.293 1.00 0.00 H new ATOM 0 HB2 MET A 59 6.068 -1.323 -3.190 1.00 0.00 H new ATOM 0 HB3 MET A 59 5.428 -2.676 -2.278 1.00 0.00 H new ATOM 0 HG2 MET A 59 8.299 -1.621 -2.003 1.00 0.00 H new ATOM 0 HG3 MET A 59 6.988 -1.194 -0.922 1.00 0.00 H new ATOM 0 HE1 MET A 59 9.709 -4.794 -0.674 1.00 0.00 H new ATOM 0 HE2 MET A 59 9.345 -4.050 -2.249 1.00 0.00 H new ATOM 0 HE3 MET A 59 10.025 -3.062 -0.934 1.00 0.00 H new ATOM 907 N ARG A 60 5.917 -2.487 -5.830 1.00 0.00 N ATOM 908 CA ARG A 60 4.965 -2.566 -6.932 1.00 0.00 C ATOM 909 C ARG A 60 5.172 -3.877 -7.701 1.00 0.00 C ATOM 910 O ARG A 60 4.210 -4.600 -7.965 1.00 0.00 O ATOM 911 CB ARG A 60 5.190 -1.352 -7.856 1.00 0.00 C ATOM 912 CG ARG A 60 4.065 -1.258 -8.913 1.00 0.00 C ATOM 913 CD ARG A 60 4.315 -0.089 -9.876 1.00 0.00 C ATOM 914 NE ARG A 60 5.524 -0.346 -10.680 1.00 0.00 N ATOM 915 CZ ARG A 60 5.545 -1.217 -11.705 1.00 0.00 C ATOM 916 NH1 ARG A 60 4.471 -1.887 -12.035 1.00 0.00 N ATOM 917 NH2 ARG A 60 6.648 -1.397 -12.377 1.00 0.00 N ATOM 0 H ARG A 60 6.548 -1.686 -5.858 1.00 0.00 H new ATOM 0 HA ARG A 60 3.943 -2.551 -6.554 1.00 0.00 H new ATOM 0 HB2 ARG A 60 5.218 -0.437 -7.264 1.00 0.00 H new ATOM 0 HB3 ARG A 60 6.157 -1.440 -8.352 1.00 0.00 H new ATOM 0 HG2 ARG A 60 4.009 -2.191 -9.474 1.00 0.00 H new ATOM 0 HG3 ARG A 60 3.104 -1.126 -8.416 1.00 0.00 H new ATOM 0 HD2 ARG A 60 3.454 0.043 -10.531 1.00 0.00 H new ATOM 0 HD3 ARG A 60 4.433 0.837 -9.314 1.00 0.00 H new ATOM 0 HE ARG A 60 6.380 0.158 -10.449 1.00 0.00 H new ATOM 0 HH11 ARG A 60 3.605 -1.752 -11.513 1.00 0.00 H new ATOM 0 HH12 ARG A 60 4.499 -2.545 -12.814 1.00 0.00 H new ATOM 0 HH21 ARG A 60 7.489 -0.879 -12.125 1.00 0.00 H new ATOM 0 HH22 ARG A 60 6.669 -2.056 -13.155 1.00 0.00 H new ATOM 931 N ASP A 61 6.434 -4.183 -8.057 1.00 0.00 N ATOM 932 CA ASP A 61 6.759 -5.407 -8.790 1.00 0.00 C ATOM 933 C ASP A 61 6.350 -6.630 -7.967 1.00 0.00 C ATOM 934 O ASP A 61 5.873 -7.618 -8.510 1.00 0.00 O ATOM 935 CB ASP A 61 8.292 -5.436 -9.046 1.00 0.00 C ATOM 936 CG ASP A 61 8.717 -4.293 -9.980 1.00 0.00 C ATOM 937 OD1 ASP A 61 8.008 -4.044 -10.939 1.00 0.00 O ATOM 938 OD2 ASP A 61 9.748 -3.687 -9.720 1.00 0.00 O ATOM 0 H ASP A 61 7.240 -3.595 -7.846 1.00 0.00 H new ATOM 0 HA ASP A 61 6.221 -5.427 -9.738 1.00 0.00 H new ATOM 0 HB2 ASP A 61 8.824 -5.353 -8.098 1.00 0.00 H new ATOM 0 HB3 ASP A 61 8.573 -6.393 -9.486 1.00 0.00 H new ATOM 943 N ASP A 62 6.522 -6.528 -6.640 1.00 0.00 N ATOM 944 CA ASP A 62 6.161 -7.607 -5.723 1.00 0.00 C ATOM 945 C ASP A 62 4.649 -7.765 -5.715 1.00 0.00 C ATOM 946 O ASP A 62 4.134 -8.874 -5.633 1.00 0.00 O ATOM 947 CB ASP A 62 6.681 -7.294 -4.293 1.00 0.00 C ATOM 948 CG ASP A 62 8.199 -7.069 -4.309 1.00 0.00 C ATOM 949 OD1 ASP A 62 8.878 -7.800 -5.011 1.00 0.00 O ATOM 950 OD2 ASP A 62 8.659 -6.174 -3.614 1.00 0.00 O ATOM 0 H ASP A 62 6.911 -5.704 -6.182 1.00 0.00 H new ATOM 0 HA ASP A 62 6.621 -8.538 -6.055 1.00 0.00 H new ATOM 0 HB2 ASP A 62 6.180 -6.407 -3.904 1.00 0.00 H new ATOM 0 HB3 ASP A 62 6.437 -8.118 -3.623 1.00 0.00 H new ATOM 955 N LEU A 63 3.939 -6.630 -5.793 1.00 0.00 N ATOM 956 CA LEU A 63 2.475 -6.636 -5.775 1.00 0.00 C ATOM 957 C LEU A 63 1.945 -7.457 -6.966 1.00 0.00 C ATOM 958 O LEU A 63 1.132 -8.364 -6.785 1.00 0.00 O ATOM 959 CB LEU A 63 1.952 -5.161 -5.828 1.00 0.00 C ATOM 960 CG LEU A 63 0.560 -5.003 -5.121 1.00 0.00 C ATOM 961 CD1 LEU A 63 0.077 -3.542 -5.245 1.00 0.00 C ATOM 962 CD2 LEU A 63 -0.494 -5.988 -5.715 1.00 0.00 C ATOM 0 H LEU A 63 4.356 -5.702 -5.869 1.00 0.00 H new ATOM 0 HA LEU A 63 2.114 -7.099 -4.857 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.677 -4.502 -5.351 1.00 0.00 H new ATOM 0 HB3 LEU A 63 1.868 -4.843 -6.867 1.00 0.00 H new ATOM 0 HG LEU A 63 0.677 -5.251 -4.066 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -0.890 -3.435 -4.753 1.00 0.00 H new ATOM 0 HD12 LEU A 63 0.800 -2.878 -4.771 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -0.021 -3.279 -6.298 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -1.447 -5.853 -5.203 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -0.621 -5.787 -6.779 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -0.151 -7.014 -5.578 1.00 0.00 H new ATOM 974 N GLU A 64 2.450 -7.164 -8.183 1.00 0.00 N ATOM 975 CA GLU A 64 2.024 -7.914 -9.383 1.00 0.00 C ATOM 976 C GLU A 64 2.295 -9.428 -9.189 1.00 0.00 C ATOM 977 O GLU A 64 1.454 -10.263 -9.509 1.00 0.00 O ATOM 978 CB GLU A 64 2.800 -7.380 -10.612 1.00 0.00 C ATOM 979 CG GLU A 64 2.471 -5.879 -10.850 1.00 0.00 C ATOM 980 CD GLU A 64 3.258 -5.336 -12.052 1.00 0.00 C ATOM 981 OE1 GLU A 64 4.433 -5.650 -12.150 1.00 0.00 O ATOM 982 OE2 GLU A 64 2.676 -4.618 -12.852 1.00 0.00 O ATOM 0 H GLU A 64 3.137 -6.431 -8.359 1.00 0.00 H new ATOM 0 HA GLU A 64 0.955 -7.776 -9.542 1.00 0.00 H new ATOM 0 HB2 GLU A 64 3.872 -7.504 -10.455 1.00 0.00 H new ATOM 0 HB3 GLU A 64 2.538 -7.961 -11.496 1.00 0.00 H new ATOM 0 HG2 GLU A 64 1.402 -5.759 -11.025 1.00 0.00 H new ATOM 0 HG3 GLU A 64 2.715 -5.302 -9.958 1.00 0.00 H new ATOM 989 N LYS A 65 3.478 -9.760 -8.660 1.00 0.00 N ATOM 990 CA LYS A 65 3.857 -11.167 -8.410 1.00 0.00 C ATOM 991 C LYS A 65 2.904 -11.819 -7.387 1.00 0.00 C ATOM 992 O LYS A 65 2.414 -12.928 -7.605 1.00 0.00 O ATOM 993 CB LYS A 65 5.318 -11.212 -7.877 1.00 0.00 C ATOM 994 CG LYS A 65 6.335 -10.851 -8.999 1.00 0.00 C ATOM 995 CD LYS A 65 7.784 -10.849 -8.438 1.00 0.00 C ATOM 996 CE LYS A 65 8.800 -10.506 -9.547 1.00 0.00 C ATOM 997 NZ LYS A 65 10.173 -10.537 -8.976 1.00 0.00 N ATOM 0 H LYS A 65 4.191 -9.081 -8.395 1.00 0.00 H new ATOM 0 HA LYS A 65 3.785 -11.725 -9.344 1.00 0.00 H new ATOM 0 HB2 LYS A 65 5.427 -10.516 -7.046 1.00 0.00 H new ATOM 0 HB3 LYS A 65 5.537 -12.207 -7.490 1.00 0.00 H new ATOM 0 HG2 LYS A 65 6.255 -11.569 -9.815 1.00 0.00 H new ATOM 0 HG3 LYS A 65 6.097 -9.871 -9.412 1.00 0.00 H new ATOM 0 HD2 LYS A 65 7.864 -10.124 -7.628 1.00 0.00 H new ATOM 0 HD3 LYS A 65 8.016 -11.826 -8.015 1.00 0.00 H new ATOM 0 HE2 LYS A 65 8.717 -11.220 -10.366 1.00 0.00 H new ATOM 0 HE3 LYS A 65 8.587 -9.520 -9.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 10.863 -10.306 -9.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 10.245 -9.840 -8.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 10.372 -11.487 -8.601 1.00 0.00 H new ATOM 1011 N GLU A 66 2.626 -11.114 -6.284 1.00 0.00 N ATOM 1012 CA GLU A 66 1.717 -11.625 -5.242 1.00 0.00 C ATOM 1013 C GLU A 66 0.289 -11.745 -5.799 1.00 0.00 C ATOM 1014 O GLU A 66 -0.431 -12.682 -5.452 1.00 0.00 O ATOM 1015 CB GLU A 66 1.765 -10.685 -4.002 1.00 0.00 C ATOM 1016 CG GLU A 66 3.134 -10.814 -3.264 1.00 0.00 C ATOM 1017 CD GLU A 66 3.216 -9.819 -2.096 1.00 0.00 C ATOM 1018 OE1 GLU A 66 2.826 -8.681 -2.292 1.00 0.00 O ATOM 1019 OE2 GLU A 66 3.667 -10.210 -1.028 1.00 0.00 O ATOM 0 H GLU A 66 3.014 -10.191 -6.087 1.00 0.00 H new ATOM 0 HA GLU A 66 2.038 -12.619 -4.931 1.00 0.00 H new ATOM 0 HB2 GLU A 66 1.612 -9.653 -4.316 1.00 0.00 H new ATOM 0 HB3 GLU A 66 0.953 -10.934 -3.319 1.00 0.00 H new ATOM 0 HG2 GLU A 66 3.258 -11.831 -2.892 1.00 0.00 H new ATOM 0 HG3 GLU A 66 3.949 -10.629 -3.964 1.00 0.00 H new ATOM 1026 N ARG A 67 -0.122 -10.785 -6.654 1.00 0.00 N ATOM 1027 CA ARG A 67 -1.450 -10.779 -7.238 1.00 0.00 C ATOM 1028 C ARG A 67 -1.803 -12.154 -7.844 1.00 0.00 C ATOM 1029 O ARG A 67 -2.975 -12.513 -7.949 1.00 0.00 O ATOM 1030 CB ARG A 67 -1.510 -9.671 -8.337 1.00 0.00 C ATOM 1031 CG ARG A 67 -2.974 -9.361 -8.713 1.00 0.00 C ATOM 1032 CD ARG A 67 -3.053 -8.311 -9.847 1.00 0.00 C ATOM 1033 NE ARG A 67 -2.458 -7.045 -9.399 1.00 0.00 N ATOM 1034 CZ ARG A 67 -2.385 -5.965 -10.191 1.00 0.00 C ATOM 1035 NH1 ARG A 67 -2.854 -6.000 -11.415 1.00 0.00 N ATOM 1036 NH2 ARG A 67 -1.842 -4.870 -9.739 1.00 0.00 N ATOM 0 H ARG A 67 0.464 -10.004 -6.948 1.00 0.00 H new ATOM 0 HA ARG A 67 -2.180 -10.570 -6.456 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -1.022 -8.766 -7.976 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -0.963 -9.998 -9.221 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -3.473 -10.278 -9.028 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -3.507 -8.993 -7.836 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.529 -8.677 -10.730 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -4.092 -8.152 -10.136 1.00 0.00 H new ATOM 0 HE ARG A 67 -2.087 -6.985 -8.451 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -3.280 -6.855 -11.774 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -2.793 -5.173 -12.008 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -1.475 -4.838 -8.788 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -1.784 -4.045 -10.337 1.00 0.00 H new ATOM 1050 N GLU A 68 -0.765 -12.909 -8.243 1.00 0.00 N ATOM 1051 CA GLU A 68 -0.953 -14.240 -8.837 1.00 0.00 C ATOM 1052 C GLU A 68 -1.353 -15.238 -7.740 1.00 0.00 C ATOM 1053 O GLU A 68 -2.462 -15.783 -7.749 1.00 0.00 O ATOM 1054 CB GLU A 68 0.375 -14.683 -9.516 1.00 0.00 C ATOM 1055 CG GLU A 68 0.795 -13.679 -10.634 1.00 0.00 C ATOM 1056 CD GLU A 68 -0.231 -13.653 -11.779 1.00 0.00 C ATOM 1057 OE1 GLU A 68 -0.539 -14.716 -12.290 1.00 0.00 O ATOM 1058 OE2 GLU A 68 -0.693 -12.573 -12.126 1.00 0.00 O ATOM 0 H GLU A 68 0.210 -12.619 -8.164 1.00 0.00 H new ATOM 0 HA GLU A 68 -1.745 -14.208 -9.586 1.00 0.00 H new ATOM 0 HB2 GLU A 68 1.165 -14.751 -8.768 1.00 0.00 H new ATOM 0 HB3 GLU A 68 0.254 -15.679 -9.943 1.00 0.00 H new ATOM 0 HG2 GLU A 68 0.894 -12.680 -10.209 1.00 0.00 H new ATOM 0 HG3 GLU A 68 1.773 -13.957 -11.026 1.00 0.00 H new