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 Set 1.1: A 54 HIS : no HE2:sc= -2.97 K(o=-6.1,f=-8.6!) USER MOD Set 1.2: A 58 GLN : amide:sc= -3.1 K(o=-6.1,f=-7.9!) USER MOD Single : A 7 SER OG : rot 31:sc= 0.0874 USER MOD Single : A 9 SER OG : rot 170:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.0983 X(o=-0.098,f=-0.31) USER MOD Single : A 16 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.229) USER MOD Single : A 18 ASN : amide:sc= -2.11! K(o=-2.1!,f=-1.5) USER MOD Single : A 24 GLN : amide:sc= -1.54 K(o=-1.5,f=-0.68) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -1.01 K(o=-1,f=-2.4!) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.2 USER MOD Single : A 41 THR OG1 : rot 63:sc= 1.8 USER MOD Single : A 42 LYS NZ :NH3+ 158:sc= -0.119 (180deg=-0.762) USER MOD Single : A 43 TYR OH : rot 180:sc= -2.28! USER MOD Single : A 45 GLN : amide:sc= -0.622 K(o=-0.62,f=-0.038) USER MOD Single : A 49 GLN : amide:sc= -3.46! C(o=-3.5!,f=-2.5!) USER MOD Single : A 52 THR OG1 : rot 62:sc= -0.186 USER MOD Single : A 56 HIS : no HD1:sc= -0.0795 K(o=-0.079,f=-3.8) USER MOD Single : A 57 GLN : amide:sc= -2.75 K(o=-2.8,f=-2) 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 -7.707 -2.108 -6.589 1.00 0.00 N ATOM 91 CA SER A 7 -6.275 -2.356 -6.819 1.00 0.00 C ATOM 92 C SER A 7 -5.542 -1.039 -7.112 1.00 0.00 C ATOM 93 O SER A 7 -4.325 -0.941 -6.944 1.00 0.00 O ATOM 94 CB SER A 7 -6.114 -3.336 -8.000 1.00 0.00 C ATOM 95 OG SER A 7 -6.756 -4.563 -7.675 1.00 0.00 O ATOM 0 HA SER A 7 -5.836 -2.794 -5.923 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.550 -2.911 -8.904 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.057 -3.507 -8.206 1.00 0.00 H new ATOM 0 HG SER A 7 -7.514 -4.388 -7.080 1.00 0.00 H new ATOM 101 N GLU A 8 -6.304 -0.023 -7.543 1.00 0.00 N ATOM 102 CA GLU A 8 -5.742 1.299 -7.853 1.00 0.00 C ATOM 103 C GLU A 8 -5.262 1.989 -6.567 1.00 0.00 C ATOM 104 O GLU A 8 -4.266 2.716 -6.583 1.00 0.00 O ATOM 105 CB GLU A 8 -6.819 2.176 -8.558 1.00 0.00 C ATOM 106 CG GLU A 8 -7.254 1.526 -9.905 1.00 0.00 C ATOM 107 CD GLU A 8 -8.306 2.386 -10.632 1.00 0.00 C ATOM 108 OE1 GLU A 8 -8.615 3.471 -10.158 1.00 0.00 O ATOM 109 OE2 GLU A 8 -8.788 1.937 -11.659 1.00 0.00 O ATOM 0 H GLU A 8 -7.312 -0.092 -7.685 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.889 1.173 -8.520 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -7.685 2.292 -7.907 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -6.421 3.174 -8.741 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -6.382 1.396 -10.546 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -7.661 0.533 -9.716 1.00 0.00 H new ATOM 116 N SER A 9 -5.986 1.765 -5.455 1.00 0.00 N ATOM 117 CA SER A 9 -5.634 2.379 -4.162 1.00 0.00 C ATOM 118 C SER A 9 -4.224 1.943 -3.719 1.00 0.00 C ATOM 119 O SER A 9 -3.399 2.776 -3.344 1.00 0.00 O ATOM 120 CB SER A 9 -6.682 1.975 -3.105 1.00 0.00 C ATOM 121 OG SER A 9 -7.968 2.389 -3.544 1.00 0.00 O ATOM 0 H SER A 9 -6.812 1.168 -5.426 1.00 0.00 H new ATOM 0 HA SER A 9 -5.630 3.464 -4.270 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.666 0.896 -2.953 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.446 2.436 -2.146 1.00 0.00 H new ATOM 0 HG SER A 9 -8.654 1.998 -2.963 1.00 0.00 H new ATOM 127 N LEU A 10 -3.962 0.627 -3.778 1.00 0.00 N ATOM 128 CA LEU A 10 -2.663 0.065 -3.400 1.00 0.00 C ATOM 129 C LEU A 10 -1.549 0.595 -4.312 1.00 0.00 C ATOM 130 O LEU A 10 -0.464 0.942 -3.839 1.00 0.00 O ATOM 131 CB LEU A 10 -2.740 -1.492 -3.517 1.00 0.00 C ATOM 132 CG LEU A 10 -4.007 -2.068 -2.788 1.00 0.00 C ATOM 133 CD1 LEU A 10 -4.000 -3.620 -2.862 1.00 0.00 C ATOM 134 CD2 LEU A 10 -4.062 -1.601 -1.307 1.00 0.00 C ATOM 0 H LEU A 10 -4.641 -0.069 -4.087 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.431 0.360 -2.376 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.764 -1.777 -4.569 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.841 -1.934 -3.088 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.895 -1.688 -3.293 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.881 -4.012 -2.355 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.012 -3.935 -3.906 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.102 -4.003 -2.378 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.949 -2.015 -0.828 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.171 -1.948 -0.783 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.104 -0.512 -1.270 1.00 0.00 H new ATOM 146 N ARG A 11 -1.825 0.644 -5.624 1.00 0.00 N ATOM 147 CA ARG A 11 -0.836 1.128 -6.603 1.00 0.00 C ATOM 148 C ARG A 11 -0.523 2.603 -6.333 1.00 0.00 C ATOM 149 O ARG A 11 0.637 2.982 -6.190 1.00 0.00 O ATOM 150 CB ARG A 11 -1.409 0.951 -8.042 1.00 0.00 C ATOM 151 CG ARG A 11 -0.346 1.318 -9.123 1.00 0.00 C ATOM 152 CD ARG A 11 -0.935 1.154 -10.546 1.00 0.00 C ATOM 153 NE ARG A 11 -1.354 -0.239 -10.768 1.00 0.00 N ATOM 154 CZ ARG A 11 -0.483 -1.249 -10.930 1.00 0.00 C ATOM 155 NH1 ARG A 11 0.809 -1.031 -10.932 1.00 0.00 N ATOM 156 NH2 ARG A 11 -0.932 -2.460 -11.095 1.00 0.00 N ATOM 0 H ARG A 11 -2.716 0.358 -6.030 1.00 0.00 H new ATOM 0 HA ARG A 11 0.085 0.553 -6.512 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.733 -0.080 -8.183 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.289 1.582 -8.166 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.012 2.345 -8.978 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.530 0.679 -9.011 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.787 1.822 -10.673 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.192 1.440 -11.290 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.352 -0.447 -10.800 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.167 -0.084 -10.809 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.457 -1.809 -11.056 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.937 -2.635 -11.100 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.279 -3.234 -11.219 1.00 0.00 H new ATOM 170 N GLN A 12 -1.591 3.407 -6.265 1.00 0.00 N ATOM 171 CA GLN A 12 -1.502 4.851 -6.021 1.00 0.00 C ATOM 172 C GLN A 12 -0.714 5.535 -7.156 1.00 0.00 C ATOM 173 O GLN A 12 -1.284 6.256 -7.976 1.00 0.00 O ATOM 174 CB GLN A 12 -0.854 5.129 -4.621 1.00 0.00 C ATOM 175 CG GLN A 12 -1.096 6.603 -4.151 1.00 0.00 C ATOM 176 CD GLN A 12 -2.572 6.837 -3.778 1.00 0.00 C ATOM 177 OE1 GLN A 12 -3.156 6.042 -3.044 1.00 0.00 O ATOM 178 NE2 GLN A 12 -3.206 7.884 -4.239 1.00 0.00 N ATOM 0 H GLN A 12 -2.547 3.071 -6.379 1.00 0.00 H new ATOM 0 HA GLN A 12 -2.507 5.273 -6.010 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.269 4.440 -3.885 1.00 0.00 H new ATOM 0 HB3 GLN A 12 0.217 4.935 -4.671 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -0.463 6.821 -3.291 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.806 7.292 -4.944 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.724 8.545 -4.848 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.183 8.040 -3.989 1.00 0.00 H new ATOM 187 N GLY A 13 0.604 5.288 -7.191 1.00 0.00 N ATOM 188 CA GLY A 13 1.487 5.859 -8.217 1.00 0.00 C ATOM 189 C GLY A 13 1.646 7.359 -8.016 1.00 0.00 C ATOM 190 O GLY A 13 2.377 8.023 -8.754 1.00 0.00 O ATOM 0 H GLY A 13 1.083 4.693 -6.516 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.463 5.376 -8.174 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.077 5.661 -9.207 1.00 0.00 H new ATOM 194 N GLY A 14 0.955 7.889 -6.999 1.00 0.00 N ATOM 195 CA GLY A 14 1.010 9.317 -6.674 1.00 0.00 C ATOM 196 C GLY A 14 2.410 9.720 -6.227 1.00 0.00 C ATOM 197 O GLY A 14 2.862 10.835 -6.492 1.00 0.00 O ATOM 0 H GLY A 14 0.348 7.345 -6.385 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.719 9.904 -7.545 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.293 9.542 -5.884 1.00 0.00 H new ATOM 201 N GLY A 15 3.088 8.795 -5.535 1.00 0.00 N ATOM 202 CA GLY A 15 4.448 9.014 -5.016 1.00 0.00 C ATOM 203 C GLY A 15 4.397 9.377 -3.536 1.00 0.00 C ATOM 204 O GLY A 15 4.729 8.561 -2.678 1.00 0.00 O ATOM 0 H GLY A 15 2.710 7.873 -5.318 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.047 8.115 -5.156 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.935 9.812 -5.577 1.00 0.00 H new ATOM 208 N LYS A 16 3.968 10.614 -3.233 1.00 0.00 N ATOM 209 CA LYS A 16 3.870 11.080 -1.835 1.00 0.00 C ATOM 210 C LYS A 16 2.596 10.576 -1.196 1.00 0.00 C ATOM 211 O LYS A 16 1.496 10.797 -1.708 1.00 0.00 O ATOM 212 CB LYS A 16 3.898 12.624 -1.770 1.00 0.00 C ATOM 213 CG LYS A 16 5.192 13.182 -2.437 1.00 0.00 C ATOM 214 CD LYS A 16 6.488 12.661 -1.715 1.00 0.00 C ATOM 215 CE LYS A 16 7.711 13.492 -2.132 1.00 0.00 C ATOM 216 NZ LYS A 16 7.859 13.418 -3.614 1.00 0.00 N ATOM 0 H LYS A 16 3.686 11.305 -3.928 1.00 0.00 H new ATOM 0 HA LYS A 16 4.727 10.684 -1.290 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.020 13.030 -2.273 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.849 12.950 -0.731 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.217 12.888 -3.486 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.174 14.272 -2.412 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.356 12.716 -0.634 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.652 11.612 -1.963 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.589 14.528 -1.816 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.609 13.114 -1.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.799 13.769 -3.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.754 12.431 -3.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.127 14.003 -4.066 1.00 0.00 H new ATOM 230 N LEU A 17 2.759 9.903 -0.058 1.00 0.00 N ATOM 231 CA LEU A 17 1.644 9.371 0.675 1.00 0.00 C ATOM 232 C LEU A 17 2.069 9.083 2.094 1.00 0.00 C ATOM 233 O LEU A 17 3.219 8.745 2.343 1.00 0.00 O ATOM 234 CB LEU A 17 1.125 8.102 -0.053 1.00 0.00 C ATOM 235 CG LEU A 17 2.251 6.986 -0.150 1.00 0.00 C ATOM 236 CD1 LEU A 17 2.041 5.900 0.944 1.00 0.00 C ATOM 237 CD2 LEU A 17 2.239 6.322 -1.559 1.00 0.00 C ATOM 0 H LEU A 17 3.667 9.719 0.368 1.00 0.00 H new ATOM 0 HA LEU A 17 0.827 10.091 0.719 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.261 7.704 0.479 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.788 8.368 -1.055 1.00 0.00 H new ATOM 0 HG LEU A 17 3.217 7.465 0.009 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.822 5.144 0.861 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.087 6.363 1.930 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.067 5.431 0.809 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.017 5.560 -1.609 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.267 5.861 -1.736 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.425 7.080 -2.320 1.00 0.00 H new ATOM 249 N ASN A 18 1.118 9.189 3.001 1.00 0.00 N ATOM 250 CA ASN A 18 1.318 8.935 4.438 1.00 0.00 C ATOM 251 C ASN A 18 0.185 8.044 4.948 1.00 0.00 C ATOM 252 O ASN A 18 -0.936 8.140 4.456 1.00 0.00 O ATOM 253 CB ASN A 18 1.309 10.297 5.204 1.00 0.00 C ATOM 254 CG ASN A 18 0.226 11.224 4.637 1.00 0.00 C ATOM 255 OD1 ASN A 18 -0.761 11.521 5.304 1.00 0.00 O ATOM 256 ND2 ASN A 18 0.365 11.694 3.429 1.00 0.00 N ATOM 0 H ASN A 18 0.162 9.458 2.769 1.00 0.00 H new ATOM 0 HA ASN A 18 2.273 8.436 4.602 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.129 10.123 6.265 1.00 0.00 H new ATOM 0 HB3 ASN A 18 2.285 10.775 5.121 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.347 12.310 3.036 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.186 11.446 2.877 1.00 0.00 H new ATOM 263 N PHE A 19 0.518 7.145 5.898 1.00 0.00 N ATOM 264 CA PHE A 19 -0.429 6.177 6.498 1.00 0.00 C ATOM 265 C PHE A 19 -1.867 6.718 6.563 1.00 0.00 C ATOM 266 O PHE A 19 -2.797 5.971 6.419 1.00 0.00 O ATOM 267 CB PHE A 19 0.061 5.853 7.941 1.00 0.00 C ATOM 268 CG PHE A 19 0.184 7.173 8.732 1.00 0.00 C ATOM 269 CD1 PHE A 19 1.371 7.934 8.661 1.00 0.00 C ATOM 270 CD2 PHE A 19 -0.902 7.653 9.499 1.00 0.00 C ATOM 271 CE1 PHE A 19 1.470 9.151 9.346 1.00 0.00 C ATOM 272 CE2 PHE A 19 -0.793 8.869 10.188 1.00 0.00 C ATOM 273 CZ PHE A 19 0.391 9.620 10.110 1.00 0.00 C ATOM 0 H PHE A 19 1.463 7.069 6.275 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.450 5.287 5.869 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.640 5.180 8.436 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.023 5.342 7.907 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.206 7.576 8.076 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.817 7.082 9.554 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.380 9.730 9.286 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.621 9.229 10.780 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.471 10.559 10.638 1.00 0.00 H new ATOM 283 N ASP A 20 -2.011 8.031 6.760 1.00 0.00 N ATOM 284 CA ASP A 20 -3.339 8.661 6.837 1.00 0.00 C ATOM 285 C ASP A 20 -4.008 8.750 5.464 1.00 0.00 C ATOM 286 O ASP A 20 -5.200 8.520 5.341 1.00 0.00 O ATOM 287 CB ASP A 20 -3.183 10.079 7.461 1.00 0.00 C ATOM 288 CG ASP A 20 -4.550 10.743 7.711 1.00 0.00 C ATOM 289 OD1 ASP A 20 -5.337 10.172 8.449 1.00 0.00 O ATOM 290 OD2 ASP A 20 -4.784 11.813 7.166 1.00 0.00 O ATOM 0 H ASP A 20 -1.231 8.679 6.869 1.00 0.00 H new ATOM 0 HA ASP A 20 -3.984 8.044 7.463 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.637 10.005 8.401 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.590 10.706 6.796 1.00 0.00 H new ATOM 295 N GLU A 21 -3.232 9.174 4.451 1.00 0.00 N ATOM 296 CA GLU A 21 -3.769 9.401 3.096 1.00 0.00 C ATOM 297 C GLU A 21 -4.358 8.118 2.503 1.00 0.00 C ATOM 298 O GLU A 21 -5.426 8.127 1.897 1.00 0.00 O ATOM 299 CB GLU A 21 -2.633 10.059 2.167 1.00 0.00 C ATOM 300 CG GLU A 21 -2.097 9.085 1.083 1.00 0.00 C ATOM 301 CD GLU A 21 -3.151 8.715 0.023 1.00 0.00 C ATOM 302 OE1 GLU A 21 -4.051 9.514 -0.202 1.00 0.00 O ATOM 303 OE2 GLU A 21 -3.077 7.615 -0.493 1.00 0.00 O ATOM 0 H GLU A 21 -2.235 9.366 4.543 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.599 10.106 3.152 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.038 10.947 1.682 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.804 10.388 2.794 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.238 9.539 0.589 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.742 8.175 1.566 1.00 0.00 H new ATOM 310 N LEU A 22 -3.613 7.043 2.649 1.00 0.00 N ATOM 311 CA LEU A 22 -4.040 5.742 2.125 1.00 0.00 C ATOM 312 C LEU A 22 -5.115 5.104 3.016 1.00 0.00 C ATOM 313 O LEU A 22 -6.100 4.573 2.529 1.00 0.00 O ATOM 314 CB LEU A 22 -2.807 4.831 1.963 1.00 0.00 C ATOM 315 CG LEU A 22 -1.985 4.692 3.325 1.00 0.00 C ATOM 316 CD1 LEU A 22 -2.327 3.374 4.057 1.00 0.00 C ATOM 317 CD2 LEU A 22 -0.453 4.769 3.027 1.00 0.00 C ATOM 0 H LEU A 22 -2.710 7.033 3.123 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.499 5.882 1.146 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.127 3.844 1.630 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.157 5.235 1.187 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.266 5.516 3.981 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.751 3.310 4.980 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.391 3.354 4.292 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.081 2.527 3.416 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.104 4.674 3.959 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.172 3.960 2.352 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.221 5.727 2.562 1.00 0.00 H new ATOM 329 N ARG A 23 -4.875 5.107 4.334 1.00 0.00 N ATOM 330 CA ARG A 23 -5.791 4.449 5.288 1.00 0.00 C ATOM 331 C ARG A 23 -7.189 5.051 5.219 1.00 0.00 C ATOM 332 O ARG A 23 -8.183 4.324 5.129 1.00 0.00 O ATOM 333 CB ARG A 23 -5.210 4.574 6.721 1.00 0.00 C ATOM 334 CG ARG A 23 -6.064 3.798 7.808 1.00 0.00 C ATOM 335 CD ARG A 23 -6.330 4.666 9.050 1.00 0.00 C ATOM 336 NE ARG A 23 -7.017 3.851 10.056 1.00 0.00 N ATOM 337 CZ ARG A 23 -7.353 4.323 11.259 1.00 0.00 C ATOM 338 NH1 ARG A 23 -7.066 5.553 11.601 1.00 0.00 N ATOM 339 NH2 ARG A 23 -7.970 3.542 12.098 1.00 0.00 N ATOM 0 H ARG A 23 -4.064 5.551 4.765 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.879 3.396 5.022 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.190 4.191 6.728 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.156 5.628 6.994 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.013 3.488 7.371 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.538 2.891 8.104 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.392 5.049 9.451 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.939 5.530 8.784 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.248 2.884 9.828 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.580 6.164 10.945 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.329 5.900 12.523 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.191 2.582 11.833 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.232 3.890 13.020 1.00 0.00 H new ATOM 353 N GLN A 24 -7.258 6.378 5.289 1.00 0.00 N ATOM 354 CA GLN A 24 -8.537 7.086 5.263 1.00 0.00 C ATOM 355 C GLN A 24 -9.356 6.733 4.014 1.00 0.00 C ATOM 356 O GLN A 24 -10.579 6.622 4.074 1.00 0.00 O ATOM 357 CB GLN A 24 -8.278 8.616 5.315 1.00 0.00 C ATOM 358 CG GLN A 24 -7.689 9.156 3.970 1.00 0.00 C ATOM 359 CD GLN A 24 -7.136 10.560 4.153 1.00 0.00 C ATOM 360 OE1 GLN A 24 -7.369 11.446 3.329 1.00 0.00 O ATOM 361 NE2 GLN A 24 -6.394 10.799 5.189 1.00 0.00 N ATOM 0 H GLN A 24 -6.443 6.986 5.364 1.00 0.00 H new ATOM 0 HA GLN A 24 -9.116 6.777 6.133 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.211 9.134 5.536 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.588 8.840 6.129 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.899 8.491 3.620 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.464 9.162 3.204 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.208 10.058 5.865 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.997 11.728 5.328 1.00 0.00 H new ATOM 370 N ASP A 25 -8.655 6.514 2.887 1.00 0.00 N ATOM 371 CA ASP A 25 -9.271 6.121 1.609 1.00 0.00 C ATOM 372 C ASP A 25 -9.781 4.666 1.611 1.00 0.00 C ATOM 373 O ASP A 25 -10.903 4.389 1.194 1.00 0.00 O ATOM 374 CB ASP A 25 -8.210 6.312 0.489 1.00 0.00 C ATOM 375 CG ASP A 25 -8.815 6.099 -0.908 1.00 0.00 C ATOM 376 OD1 ASP A 25 -9.732 6.830 -1.247 1.00 0.00 O ATOM 377 OD2 ASP A 25 -8.348 5.220 -1.619 1.00 0.00 O ATOM 0 H ASP A 25 -7.640 6.605 2.838 1.00 0.00 H new ATOM 0 HA ASP A 25 -10.145 6.750 1.440 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -7.788 7.315 0.554 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.390 5.611 0.641 1.00 0.00 H new ATOM 382 N LEU A 26 -8.898 3.748 2.068 1.00 0.00 N ATOM 383 CA LEU A 26 -9.185 2.293 2.084 1.00 0.00 C ATOM 384 C LEU A 26 -10.389 1.982 2.968 1.00 0.00 C ATOM 385 O LEU A 26 -11.147 1.040 2.693 1.00 0.00 O ATOM 386 CB LEU A 26 -7.940 1.490 2.569 1.00 0.00 C ATOM 387 CG LEU A 26 -6.715 1.603 1.577 1.00 0.00 C ATOM 388 CD1 LEU A 26 -5.404 1.152 2.296 1.00 0.00 C ATOM 389 CD2 LEU A 26 -6.923 0.720 0.307 1.00 0.00 C ATOM 0 H LEU A 26 -7.977 3.990 2.432 1.00 0.00 H new ATOM 0 HA LEU A 26 -9.420 1.989 1.064 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.640 1.852 3.552 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.212 0.441 2.685 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.637 2.645 1.268 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.564 1.233 1.606 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.225 1.791 3.161 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.506 0.117 2.624 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -6.061 0.823 -0.353 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -7.031 -0.323 0.603 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.822 1.043 -0.218 1.00 0.00 H new ATOM 401 N LYS A 27 -10.575 2.787 4.012 1.00 0.00 N ATOM 402 CA LYS A 27 -11.715 2.610 4.917 1.00 0.00 C ATOM 403 C LYS A 27 -13.031 2.636 4.102 1.00 0.00 C ATOM 404 O LYS A 27 -13.920 1.807 4.293 1.00 0.00 O ATOM 405 CB LYS A 27 -11.704 3.765 5.958 1.00 0.00 C ATOM 406 CG LYS A 27 -12.644 3.452 7.163 1.00 0.00 C ATOM 407 CD LYS A 27 -12.816 4.704 8.081 1.00 0.00 C ATOM 408 CE LYS A 27 -11.448 5.238 8.601 1.00 0.00 C ATOM 409 NZ LYS A 27 -11.700 6.114 9.784 1.00 0.00 N ATOM 0 H LYS A 27 -9.958 3.563 4.253 1.00 0.00 H new ATOM 0 HA LYS A 27 -11.644 1.652 5.433 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.688 3.923 6.319 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -12.020 4.692 5.479 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -13.618 3.131 6.795 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -12.234 2.625 7.743 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -13.326 5.492 7.527 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -13.451 4.448 8.929 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -10.797 4.408 8.876 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -10.937 5.797 7.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -10.795 6.480 10.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -12.308 6.910 9.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -12.172 5.563 10.529 1.00 0.00 H new ATOM 423 N GLY A 28 -13.121 3.609 3.183 1.00 0.00 N ATOM 424 CA GLY A 28 -14.300 3.768 2.320 1.00 0.00 C ATOM 425 C GLY A 28 -14.509 2.541 1.431 1.00 0.00 C ATOM 426 O GLY A 28 -15.645 2.164 1.137 1.00 0.00 O ATOM 0 H GLY A 28 -12.388 4.299 3.018 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -15.185 3.928 2.936 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -14.180 4.655 1.697 1.00 0.00 H new ATOM 430 N LYS A 29 -13.397 1.933 0.987 1.00 0.00 N ATOM 431 CA LYS A 29 -13.431 0.752 0.107 1.00 0.00 C ATOM 432 C LYS A 29 -13.933 -0.484 0.865 1.00 0.00 C ATOM 433 O LYS A 29 -14.043 -1.575 0.300 1.00 0.00 O ATOM 434 CB LYS A 29 -12.003 0.489 -0.454 1.00 0.00 C ATOM 435 CG LYS A 29 -11.367 1.770 -1.082 1.00 0.00 C ATOM 436 CD LYS A 29 -12.142 2.230 -2.345 1.00 0.00 C ATOM 437 CE LYS A 29 -11.464 3.454 -2.991 1.00 0.00 C ATOM 438 NZ LYS A 29 -12.253 3.828 -4.194 1.00 0.00 N ATOM 0 H LYS A 29 -12.455 2.243 1.225 1.00 0.00 H new ATOM 0 HA LYS A 29 -14.120 0.946 -0.715 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.362 0.124 0.348 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -12.050 -0.297 -1.208 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.361 2.573 -0.345 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.328 1.570 -1.344 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -12.189 1.413 -3.065 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.169 2.478 -2.076 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.424 4.285 -2.287 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.436 3.220 -3.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.817 4.654 -4.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.268 3.030 -4.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.226 4.062 -3.912 1.00 0.00 H new ATOM 452 N GLY A 30 -14.269 -0.280 2.131 1.00 0.00 N ATOM 453 CA GLY A 30 -14.810 -1.344 2.980 1.00 0.00 C ATOM 454 C GLY A 30 -13.749 -2.365 3.355 1.00 0.00 C ATOM 455 O GLY A 30 -14.092 -3.483 3.753 1.00 0.00 O ATOM 0 H GLY A 30 -14.177 0.621 2.601 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -15.230 -0.907 3.886 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -15.627 -1.844 2.459 1.00 0.00 H new ATOM 459 N HIS A 31 -12.454 -2.002 3.253 1.00 0.00 N ATOM 460 CA HIS A 31 -11.360 -2.920 3.612 1.00 0.00 C ATOM 461 C HIS A 31 -11.368 -3.176 5.116 1.00 0.00 C ATOM 462 O HIS A 31 -12.018 -2.453 5.875 1.00 0.00 O ATOM 463 CB HIS A 31 -10.003 -2.334 3.143 1.00 0.00 C ATOM 464 CG HIS A 31 -9.912 -2.394 1.643 1.00 0.00 C ATOM 465 ND1 HIS A 31 -11.038 -2.378 0.845 1.00 0.00 N ATOM 466 CD2 HIS A 31 -8.849 -2.543 0.794 1.00 0.00 C ATOM 467 CE1 HIS A 31 -10.639 -2.521 -0.421 1.00 0.00 C ATOM 468 NE2 HIS A 31 -9.308 -2.623 -0.515 1.00 0.00 N ATOM 0 H HIS A 31 -12.144 -1.086 2.927 1.00 0.00 H new ATOM 0 HA HIS A 31 -11.505 -3.876 3.108 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -9.906 -1.302 3.481 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -9.181 -2.894 3.589 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -7.813 -2.591 1.095 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -11.309 -2.551 -1.267 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -8.752 -2.735 -1.363 1.00 0.00 H new ATOM 476 N THR A 32 -10.680 -4.256 5.525 1.00 0.00 N ATOM 477 CA THR A 32 -10.646 -4.672 6.938 1.00 0.00 C ATOM 478 C THR A 32 -9.449 -4.060 7.617 1.00 0.00 C ATOM 479 O THR A 32 -8.499 -3.663 6.960 1.00 0.00 O ATOM 480 CB THR A 32 -10.608 -6.212 7.023 1.00 0.00 C ATOM 481 OG1 THR A 32 -9.400 -6.670 6.462 1.00 0.00 O ATOM 482 CG2 THR A 32 -11.798 -6.825 6.243 1.00 0.00 C ATOM 0 H THR A 32 -10.141 -4.855 4.899 1.00 0.00 H new ATOM 0 HA THR A 32 -11.544 -4.323 7.449 1.00 0.00 H new ATOM 0 HB THR A 32 -10.679 -6.515 8.068 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.366 -7.648 6.513 1.00 0.00 H new ATOM 0 HG21 THR A 32 -11.757 -7.912 6.312 1.00 0.00 H new ATOM 0 HG22 THR A 32 -12.735 -6.469 6.671 1.00 0.00 H new ATOM 0 HG23 THR A 32 -11.740 -6.526 5.196 1.00 0.00 H new ATOM 490 N ASP A 33 -9.481 -4.006 8.948 1.00 0.00 N ATOM 491 CA ASP A 33 -8.375 -3.435 9.717 1.00 0.00 C ATOM 492 C ASP A 33 -7.091 -4.218 9.453 1.00 0.00 C ATOM 493 O ASP A 33 -6.024 -3.624 9.309 1.00 0.00 O ATOM 494 CB ASP A 33 -8.734 -3.453 11.220 1.00 0.00 C ATOM 495 CG ASP A 33 -9.042 -4.886 11.667 1.00 0.00 C ATOM 496 OD1 ASP A 33 -9.862 -5.520 11.021 1.00 0.00 O ATOM 497 OD2 ASP A 33 -8.447 -5.333 12.634 1.00 0.00 O ATOM 0 H ASP A 33 -10.257 -4.349 9.515 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.209 -2.403 9.408 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -7.907 -3.050 11.805 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.596 -2.812 11.404 1.00 0.00 H new ATOM 502 N ALA A 34 -7.210 -5.559 9.391 1.00 0.00 N ATOM 503 CA ALA A 34 -6.040 -6.411 9.147 1.00 0.00 C ATOM 504 C ALA A 34 -5.399 -6.049 7.796 1.00 0.00 C ATOM 505 O ALA A 34 -4.177 -5.947 7.698 1.00 0.00 O ATOM 506 CB ALA A 34 -6.473 -7.894 9.155 1.00 0.00 C ATOM 0 H ALA A 34 -8.089 -6.064 9.505 1.00 0.00 H new ATOM 0 HA ALA A 34 -5.304 -6.250 9.934 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.605 -8.528 8.974 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.907 -8.141 10.124 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.214 -8.061 8.373 1.00 0.00 H new ATOM 512 N GLU A 35 -6.207 -5.916 6.724 1.00 0.00 N ATOM 513 CA GLU A 35 -5.653 -5.607 5.396 1.00 0.00 C ATOM 514 C GLU A 35 -5.070 -4.195 5.379 1.00 0.00 C ATOM 515 O GLU A 35 -3.969 -3.980 4.884 1.00 0.00 O ATOM 516 CB GLU A 35 -6.786 -5.720 4.330 1.00 0.00 C ATOM 517 CG GLU A 35 -7.266 -7.193 4.192 1.00 0.00 C ATOM 518 CD GLU A 35 -8.429 -7.293 3.194 1.00 0.00 C ATOM 519 OE1 GLU A 35 -9.287 -6.426 3.228 1.00 0.00 O ATOM 520 OE2 GLU A 35 -8.443 -8.235 2.416 1.00 0.00 O ATOM 0 H GLU A 35 -7.222 -6.016 6.752 1.00 0.00 H new ATOM 0 HA GLU A 35 -4.857 -6.315 5.167 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -7.624 -5.084 4.614 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -6.424 -5.359 3.368 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -6.439 -7.821 3.859 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -7.581 -7.571 5.165 1.00 0.00 H new ATOM 527 N ILE A 36 -5.854 -3.241 5.892 1.00 0.00 N ATOM 528 CA ILE A 36 -5.441 -1.830 5.875 1.00 0.00 C ATOM 529 C ILE A 36 -4.092 -1.641 6.608 1.00 0.00 C ATOM 530 O ILE A 36 -3.179 -0.988 6.080 1.00 0.00 O ATOM 531 CB ILE A 36 -6.544 -0.956 6.570 1.00 0.00 C ATOM 532 CG1 ILE A 36 -7.868 -0.992 5.724 1.00 0.00 C ATOM 533 CG2 ILE A 36 -6.080 0.535 6.742 1.00 0.00 C ATOM 534 CD1 ILE A 36 -9.073 -0.498 6.544 1.00 0.00 C ATOM 0 H ILE A 36 -6.764 -3.414 6.318 1.00 0.00 H new ATOM 0 HA ILE A 36 -5.316 -1.517 4.838 1.00 0.00 H new ATOM 0 HB ILE A 36 -6.721 -1.376 7.560 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -7.751 -0.371 4.836 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -8.053 -2.009 5.379 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -6.870 1.108 7.227 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -5.180 0.567 7.356 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.868 0.965 5.763 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -9.972 -0.536 5.929 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -9.204 -1.136 7.418 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -8.897 0.528 6.867 1.00 0.00 H new ATOM 546 N GLU A 37 -3.997 -2.176 7.845 1.00 0.00 N ATOM 547 CA GLU A 37 -2.806 -2.016 8.669 1.00 0.00 C ATOM 548 C GLU A 37 -1.595 -2.701 8.050 1.00 0.00 C ATOM 549 O GLU A 37 -0.482 -2.179 8.057 1.00 0.00 O ATOM 550 CB GLU A 37 -3.062 -2.550 10.108 1.00 0.00 C ATOM 551 CG GLU A 37 -3.095 -4.105 10.197 1.00 0.00 C ATOM 552 CD GLU A 37 -3.637 -4.574 11.557 1.00 0.00 C ATOM 553 OE1 GLU A 37 -4.684 -4.088 11.949 1.00 0.00 O ATOM 554 OE2 GLU A 37 -2.999 -5.412 12.180 1.00 0.00 O ATOM 0 H GLU A 37 -4.739 -2.721 8.284 1.00 0.00 H new ATOM 0 HA GLU A 37 -2.586 -0.950 8.725 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.283 -2.172 10.771 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -4.010 -2.153 10.471 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.719 -4.504 9.397 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.091 -4.502 10.047 1.00 0.00 H new ATOM 561 N ALA A 38 -1.824 -3.900 7.526 1.00 0.00 N ATOM 562 CA ALA A 38 -0.766 -4.692 6.915 1.00 0.00 C ATOM 563 C ALA A 38 -0.214 -4.007 5.659 1.00 0.00 C ATOM 564 O ALA A 38 0.992 -4.046 5.403 1.00 0.00 O ATOM 565 CB ALA A 38 -1.356 -6.073 6.555 1.00 0.00 C ATOM 0 H ALA A 38 -2.741 -4.346 7.513 1.00 0.00 H new ATOM 0 HA ALA A 38 0.063 -4.799 7.615 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -0.584 -6.690 6.094 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -1.718 -6.561 7.460 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -2.183 -5.945 5.856 1.00 0.00 H new ATOM 571 N ILE A 39 -1.126 -3.496 4.815 1.00 0.00 N ATOM 572 CA ILE A 39 -0.702 -2.940 3.496 1.00 0.00 C ATOM 573 C ILE A 39 0.250 -1.757 3.645 1.00 0.00 C ATOM 574 O ILE A 39 1.292 -1.709 2.984 1.00 0.00 O ATOM 575 CB ILE A 39 -2.038 -2.444 2.703 1.00 0.00 C ATOM 576 CG1 ILE A 39 -2.498 -3.493 1.608 1.00 0.00 C ATOM 577 CG2 ILE A 39 -1.903 -1.015 2.018 1.00 0.00 C ATOM 578 CD1 ILE A 39 -2.976 -4.821 2.239 1.00 0.00 C ATOM 0 H ILE A 39 -2.128 -3.451 5.001 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.173 -3.721 2.950 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.793 -2.361 3.485 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.304 -3.065 1.012 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -1.670 -3.693 0.928 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -2.836 -0.764 1.513 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.689 -0.265 2.780 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.091 -1.035 1.291 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -3.281 -5.509 1.451 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -2.162 -5.265 2.813 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -3.822 -4.627 2.899 1.00 0.00 H new ATOM 590 N PHE A 40 -0.102 -0.818 4.516 1.00 0.00 N ATOM 591 CA PHE A 40 0.727 0.373 4.736 1.00 0.00 C ATOM 592 C PHE A 40 2.033 0.000 5.389 1.00 0.00 C ATOM 593 O PHE A 40 3.087 0.520 5.075 1.00 0.00 O ATOM 594 CB PHE A 40 -0.058 1.453 5.531 1.00 0.00 C ATOM 595 CG PHE A 40 0.278 1.409 7.029 1.00 0.00 C ATOM 596 CD1 PHE A 40 1.346 2.157 7.543 1.00 0.00 C ATOM 597 CD2 PHE A 40 -0.460 0.587 7.874 1.00 0.00 C ATOM 598 CE1 PHE A 40 1.663 2.067 8.894 1.00 0.00 C ATOM 599 CE2 PHE A 40 -0.151 0.496 9.232 1.00 0.00 C ATOM 600 CZ PHE A 40 0.919 1.237 9.743 1.00 0.00 C ATOM 0 H PHE A 40 -0.950 -0.853 5.081 1.00 0.00 H new ATOM 0 HA PHE A 40 0.974 0.815 3.771 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.177 2.440 5.134 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -1.128 1.301 5.393 1.00 0.00 H new ATOM 0 HD1 PHE A 40 1.920 2.800 6.893 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.282 0.012 7.474 1.00 0.00 H new ATOM 0 HE1 PHE A 40 2.488 2.640 9.291 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -0.733 -0.141 9.882 1.00 0.00 H new ATOM 0 HZ PHE A 40 1.172 1.170 10.791 1.00 0.00 H new ATOM 610 N THR A 41 1.901 -0.907 6.355 1.00 0.00 N ATOM 611 CA THR A 41 3.013 -1.365 7.151 1.00 0.00 C ATOM 612 C THR A 41 4.082 -1.998 6.283 1.00 0.00 C ATOM 613 O THR A 41 5.274 -1.756 6.503 1.00 0.00 O ATOM 614 CB THR A 41 2.464 -2.355 8.207 1.00 0.00 C ATOM 615 OG1 THR A 41 1.672 -1.626 9.135 1.00 0.00 O ATOM 616 CG2 THR A 41 3.584 -3.072 8.982 1.00 0.00 C ATOM 0 H THR A 41 1.011 -1.340 6.600 1.00 0.00 H new ATOM 0 HA THR A 41 3.491 -0.524 7.654 1.00 0.00 H new ATOM 0 HB THR A 41 1.884 -3.114 7.683 1.00 0.00 H new ATOM 0 HG1 THR A 41 0.905 -1.230 8.671 1.00 0.00 H new ATOM 0 HG21 THR A 41 3.144 -3.754 9.709 1.00 0.00 H new ATOM 0 HG22 THR A 41 4.205 -3.635 8.286 1.00 0.00 H new ATOM 0 HG23 THR A 41 4.197 -2.335 9.501 1.00 0.00 H new ATOM 624 N LYS A 42 3.671 -2.839 5.320 1.00 0.00 N ATOM 625 CA LYS A 42 4.646 -3.503 4.491 1.00 0.00 C ATOM 626 C LYS A 42 5.397 -2.483 3.628 1.00 0.00 C ATOM 627 O LYS A 42 6.631 -2.527 3.568 1.00 0.00 O ATOM 628 CB LYS A 42 3.884 -4.506 3.589 1.00 0.00 C ATOM 629 CG LYS A 42 4.877 -5.394 2.799 1.00 0.00 C ATOM 630 CD LYS A 42 4.116 -6.414 1.913 1.00 0.00 C ATOM 631 CE LYS A 42 5.128 -7.309 1.156 1.00 0.00 C ATOM 632 NZ LYS A 42 5.968 -8.025 2.160 1.00 0.00 N ATOM 0 H LYS A 42 2.697 -3.060 5.113 1.00 0.00 H new ATOM 0 HA LYS A 42 5.380 -4.021 5.108 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.235 -5.133 4.201 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.242 -3.964 2.895 1.00 0.00 H new ATOM 0 HG2 LYS A 42 5.515 -4.768 2.175 1.00 0.00 H new ATOM 0 HG3 LYS A 42 5.530 -5.924 3.493 1.00 0.00 H new ATOM 0 HD2 LYS A 42 3.463 -7.030 2.531 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.479 -5.888 1.202 1.00 0.00 H new ATOM 0 HE2 LYS A 42 4.602 -8.024 0.523 1.00 0.00 H new ATOM 0 HE3 LYS A 42 5.754 -6.703 0.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 6.378 -8.877 1.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 6.733 -7.399 2.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 5.380 -8.299 2.972 1.00 0.00 H new ATOM 646 N TYR A 43 4.660 -1.592 2.920 1.00 0.00 N ATOM 647 CA TYR A 43 5.349 -0.637 2.040 1.00 0.00 C ATOM 648 C TYR A 43 6.035 0.448 2.860 1.00 0.00 C ATOM 649 O TYR A 43 7.113 0.900 2.486 1.00 0.00 O ATOM 650 CB TYR A 43 4.337 0.019 1.044 1.00 0.00 C ATOM 651 CG TYR A 43 3.511 -1.062 0.314 1.00 0.00 C ATOM 652 CD1 TYR A 43 4.171 -2.045 -0.442 1.00 0.00 C ATOM 653 CD2 TYR A 43 2.097 -1.092 0.385 1.00 0.00 C ATOM 654 CE1 TYR A 43 3.441 -3.044 -1.100 1.00 0.00 C ATOM 655 CE2 TYR A 43 1.384 -2.094 -0.287 1.00 0.00 C ATOM 656 CZ TYR A 43 2.054 -3.061 -1.015 1.00 0.00 C ATOM 657 OH TYR A 43 1.341 -4.049 -1.646 1.00 0.00 O ATOM 0 H TYR A 43 3.643 -1.519 2.941 1.00 0.00 H new ATOM 0 HA TYR A 43 6.103 -1.183 1.473 1.00 0.00 H new ATOM 0 HB2 TYR A 43 3.670 0.690 1.585 1.00 0.00 H new ATOM 0 HB3 TYR A 43 4.877 0.625 0.316 1.00 0.00 H new ATOM 0 HD1 TYR A 43 5.248 -2.031 -0.517 1.00 0.00 H new ATOM 0 HD2 TYR A 43 1.569 -0.343 0.957 1.00 0.00 H new ATOM 0 HE1 TYR A 43 3.956 -3.801 -1.673 1.00 0.00 H new ATOM 0 HE2 TYR A 43 0.305 -2.111 -0.236 1.00 0.00 H new ATOM 0 HH TYR A 43 0.384 -3.915 -1.486 1.00 0.00 H new ATOM 667 N ASP A 44 5.445 0.819 4.009 1.00 0.00 N ATOM 668 CA ASP A 44 6.037 1.849 4.904 1.00 0.00 C ATOM 669 C ASP A 44 6.744 1.145 6.072 1.00 0.00 C ATOM 670 O ASP A 44 6.083 0.606 6.961 1.00 0.00 O ATOM 671 CB ASP A 44 4.914 2.790 5.425 1.00 0.00 C ATOM 672 CG ASP A 44 3.987 3.210 4.278 1.00 0.00 C ATOM 673 OD1 ASP A 44 4.486 3.787 3.328 1.00 0.00 O ATOM 674 OD2 ASP A 44 2.796 2.950 4.365 1.00 0.00 O ATOM 0 H ASP A 44 4.565 0.429 4.345 1.00 0.00 H new ATOM 0 HA ASP A 44 6.765 2.451 4.360 1.00 0.00 H new ATOM 0 HB2 ASP A 44 4.337 2.283 6.199 1.00 0.00 H new ATOM 0 HB3 ASP A 44 5.357 3.674 5.884 1.00 0.00 H new ATOM 679 N GLN A 45 8.085 1.091 6.024 1.00 0.00 N ATOM 680 CA GLN A 45 8.847 0.363 7.047 1.00 0.00 C ATOM 681 C GLN A 45 8.633 0.930 8.461 1.00 0.00 C ATOM 682 O GLN A 45 8.315 0.157 9.376 1.00 0.00 O ATOM 683 CB GLN A 45 10.363 0.437 6.683 1.00 0.00 C ATOM 684 CG GLN A 45 10.622 -0.093 5.241 1.00 0.00 C ATOM 685 CD GLN A 45 10.234 -1.568 5.106 1.00 0.00 C ATOM 686 OE1 GLN A 45 11.075 -2.452 5.274 1.00 0.00 O ATOM 687 NE2 GLN A 45 8.998 -1.884 4.826 1.00 0.00 N ATOM 0 H GLN A 45 8.653 1.534 5.302 1.00 0.00 H new ATOM 0 HA GLN A 45 8.493 -0.668 7.059 1.00 0.00 H new ATOM 0 HB2 GLN A 45 10.709 1.468 6.762 1.00 0.00 H new ATOM 0 HB3 GLN A 45 10.941 -0.149 7.398 1.00 0.00 H new ATOM 0 HG2 GLN A 45 10.052 0.501 4.526 1.00 0.00 H new ATOM 0 HG3 GLN A 45 11.676 0.031 4.990 1.00 0.00 H new ATOM 0 HE21 GLN A 45 8.303 -1.150 4.687 1.00 0.00 H new ATOM 0 HE22 GLN A 45 8.728 -2.864 4.746 1.00 0.00 H new ATOM 696 N ASP A 46 8.785 2.263 8.666 1.00 0.00 N ATOM 697 CA ASP A 46 8.580 2.889 9.997 1.00 0.00 C ATOM 698 C ASP A 46 7.257 3.673 10.051 1.00 0.00 C ATOM 699 O ASP A 46 6.910 4.223 11.098 1.00 0.00 O ATOM 700 CB ASP A 46 9.772 3.845 10.243 1.00 0.00 C ATOM 701 CG ASP A 46 11.093 3.065 10.188 1.00 0.00 C ATOM 702 OD1 ASP A 46 11.123 1.944 10.675 1.00 0.00 O ATOM 703 OD2 ASP A 46 12.060 3.600 9.664 1.00 0.00 O ATOM 0 H ASP A 46 9.047 2.921 7.932 1.00 0.00 H new ATOM 0 HA ASP A 46 8.527 2.117 10.765 1.00 0.00 H new ATOM 0 HB2 ASP A 46 9.776 4.635 9.492 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.666 4.329 11.214 1.00 0.00 H new ATOM 708 N GLY A 47 6.527 3.724 8.925 1.00 0.00 N ATOM 709 CA GLY A 47 5.240 4.456 8.859 1.00 0.00 C ATOM 710 C GLY A 47 5.303 5.845 9.491 1.00 0.00 C ATOM 711 O GLY A 47 4.315 6.314 10.063 1.00 0.00 O ATOM 0 H GLY A 47 6.798 3.273 8.051 1.00 0.00 H new ATOM 0 HA2 GLY A 47 4.937 4.552 7.816 1.00 0.00 H new ATOM 0 HA3 GLY A 47 4.470 3.870 9.362 1.00 0.00 H new ATOM 715 N ASP A 48 6.482 6.476 9.410 1.00 0.00 N ATOM 716 CA ASP A 48 6.732 7.812 10.005 1.00 0.00 C ATOM 717 C ASP A 48 7.029 8.863 8.927 1.00 0.00 C ATOM 718 O ASP A 48 7.017 10.064 9.211 1.00 0.00 O ATOM 719 CB ASP A 48 7.943 7.674 10.960 1.00 0.00 C ATOM 720 CG ASP A 48 8.190 8.970 11.748 1.00 0.00 C ATOM 721 OD1 ASP A 48 7.237 9.486 12.308 1.00 0.00 O ATOM 722 OD2 ASP A 48 9.326 9.418 11.781 1.00 0.00 O ATOM 0 H ASP A 48 7.293 6.082 8.933 1.00 0.00 H new ATOM 0 HA ASP A 48 5.844 8.147 10.541 1.00 0.00 H new ATOM 0 HB2 ASP A 48 7.768 6.852 11.655 1.00 0.00 H new ATOM 0 HB3 ASP A 48 8.834 7.421 10.385 1.00 0.00 H new ATOM 727 N GLN A 49 7.330 8.405 7.698 1.00 0.00 N ATOM 728 CA GLN A 49 7.674 9.300 6.565 1.00 0.00 C ATOM 729 C GLN A 49 6.889 8.918 5.315 1.00 0.00 C ATOM 730 O GLN A 49 6.180 7.912 5.286 1.00 0.00 O ATOM 731 CB GLN A 49 9.212 9.250 6.278 1.00 0.00 C ATOM 732 CG GLN A 49 9.714 7.806 5.958 1.00 0.00 C ATOM 733 CD GLN A 49 9.613 6.880 7.180 1.00 0.00 C ATOM 734 OE1 GLN A 49 10.257 7.128 8.199 1.00 0.00 O ATOM 735 NE2 GLN A 49 8.835 5.830 7.138 1.00 0.00 N ATOM 0 H GLN A 49 7.343 7.414 7.458 1.00 0.00 H new ATOM 0 HA GLN A 49 7.403 10.319 6.841 1.00 0.00 H new ATOM 0 HB2 GLN A 49 9.443 9.906 5.439 1.00 0.00 H new ATOM 0 HB3 GLN A 49 9.752 9.636 7.142 1.00 0.00 H new ATOM 0 HG2 GLN A 49 9.127 7.391 5.139 1.00 0.00 H new ATOM 0 HG3 GLN A 49 10.749 7.848 5.619 1.00 0.00 H new ATOM 0 HE21 GLN A 49 8.301 5.624 6.294 1.00 0.00 H new ATOM 0 HE22 GLN A 49 8.762 5.217 7.950 1.00 0.00 H new ATOM 744 N GLU A 50 7.038 9.748 4.276 1.00 0.00 N ATOM 745 CA GLU A 50 6.384 9.563 2.996 1.00 0.00 C ATOM 746 C GLU A 50 7.098 8.446 2.251 1.00 0.00 C ATOM 747 O GLU A 50 8.301 8.240 2.438 1.00 0.00 O ATOM 748 CB GLU A 50 6.436 10.881 2.177 1.00 0.00 C ATOM 749 CG GLU A 50 5.650 12.006 2.905 1.00 0.00 C ATOM 750 CD GLU A 50 5.703 13.309 2.093 1.00 0.00 C ATOM 751 OE1 GLU A 50 6.789 13.673 1.671 1.00 0.00 O ATOM 752 OE2 GLU A 50 4.662 13.921 1.910 1.00 0.00 O ATOM 0 H GLU A 50 7.629 10.579 4.312 1.00 0.00 H new ATOM 0 HA GLU A 50 5.337 9.298 3.143 1.00 0.00 H new ATOM 0 HB2 GLU A 50 7.472 11.187 2.035 1.00 0.00 H new ATOM 0 HB3 GLU A 50 6.013 10.717 1.186 1.00 0.00 H new ATOM 0 HG2 GLU A 50 4.613 11.701 3.047 1.00 0.00 H new ATOM 0 HG3 GLU A 50 6.072 12.170 3.896 1.00 0.00 H new ATOM 759 N LEU A 51 6.335 7.694 1.450 1.00 0.00 N ATOM 760 CA LEU A 51 6.894 6.542 0.721 1.00 0.00 C ATOM 761 C LEU A 51 7.396 7.001 -0.650 1.00 0.00 C ATOM 762 O LEU A 51 6.660 7.595 -1.431 1.00 0.00 O ATOM 763 CB LEU A 51 5.788 5.465 0.514 1.00 0.00 C ATOM 764 CG LEU A 51 6.355 4.127 -0.124 1.00 0.00 C ATOM 765 CD1 LEU A 51 7.145 3.284 0.917 1.00 0.00 C ATOM 766 CD2 LEU A 51 5.186 3.277 -0.706 1.00 0.00 C ATOM 0 H LEU A 51 5.341 7.856 1.289 1.00 0.00 H new ATOM 0 HA LEU A 51 7.717 6.120 1.298 1.00 0.00 H new ATOM 0 HB2 LEU A 51 5.323 5.238 1.473 1.00 0.00 H new ATOM 0 HB3 LEU A 51 5.008 5.869 -0.131 1.00 0.00 H new ATOM 0 HG LEU A 51 7.041 4.407 -0.923 1.00 0.00 H new ATOM 0 HD11 LEU A 51 7.517 2.376 0.443 1.00 0.00 H new ATOM 0 HD12 LEU A 51 7.985 3.867 1.295 1.00 0.00 H new ATOM 0 HD13 LEU A 51 6.487 3.018 1.744 1.00 0.00 H new ATOM 0 HD21 LEU A 51 5.584 2.361 -1.142 1.00 0.00 H new ATOM 0 HD22 LEU A 51 4.487 3.025 0.092 1.00 0.00 H new ATOM 0 HD23 LEU A 51 4.668 3.849 -1.475 1.00 0.00 H new ATOM 778 N THR A 52 8.694 6.767 -0.891 1.00 0.00 N ATOM 779 CA THR A 52 9.357 7.187 -2.104 1.00 0.00 C ATOM 780 C THR A 52 9.054 6.225 -3.213 1.00 0.00 C ATOM 781 O THR A 52 8.318 5.252 -3.046 1.00 0.00 O ATOM 782 CB THR A 52 10.882 7.307 -1.847 1.00 0.00 C ATOM 783 OG1 THR A 52 11.540 7.676 -3.051 1.00 0.00 O ATOM 784 CG2 THR A 52 11.474 5.972 -1.330 1.00 0.00 C ATOM 0 H THR A 52 9.305 6.277 -0.237 1.00 0.00 H new ATOM 0 HA THR A 52 8.988 8.167 -2.408 1.00 0.00 H new ATOM 0 HB THR A 52 11.037 8.070 -1.084 1.00 0.00 H new ATOM 0 HG1 THR A 52 11.215 8.552 -3.346 1.00 0.00 H new ATOM 0 HG21 THR A 52 12.544 6.090 -1.160 1.00 0.00 H new ATOM 0 HG22 THR A 52 10.986 5.696 -0.395 1.00 0.00 H new ATOM 0 HG23 THR A 52 11.309 5.190 -2.071 1.00 0.00 H new ATOM 792 N GLU A 53 9.624 6.544 -4.354 1.00 0.00 N ATOM 793 CA GLU A 53 9.425 5.769 -5.551 1.00 0.00 C ATOM 794 C GLU A 53 10.220 4.475 -5.490 1.00 0.00 C ATOM 795 O GLU A 53 9.699 3.421 -5.787 1.00 0.00 O ATOM 796 CB GLU A 53 9.831 6.597 -6.798 1.00 0.00 C ATOM 797 CG GLU A 53 8.968 7.889 -6.894 1.00 0.00 C ATOM 798 CD GLU A 53 9.348 8.692 -8.145 1.00 0.00 C ATOM 799 OE1 GLU A 53 10.534 8.788 -8.423 1.00 0.00 O ATOM 800 OE2 GLU A 53 8.451 9.184 -8.809 1.00 0.00 O ATOM 0 H GLU A 53 10.238 7.349 -4.474 1.00 0.00 H new ATOM 0 HA GLU A 53 8.368 5.516 -5.628 1.00 0.00 H new ATOM 0 HB2 GLU A 53 10.887 6.861 -6.740 1.00 0.00 H new ATOM 0 HB3 GLU A 53 9.701 5.997 -7.699 1.00 0.00 H new ATOM 0 HG2 GLU A 53 7.911 7.626 -6.930 1.00 0.00 H new ATOM 0 HG3 GLU A 53 9.115 8.500 -6.003 1.00 0.00 H new ATOM 807 N HIS A 54 11.519 4.566 -5.183 1.00 0.00 N ATOM 808 CA HIS A 54 12.375 3.357 -5.231 1.00 0.00 C ATOM 809 C HIS A 54 11.765 2.255 -4.357 1.00 0.00 C ATOM 810 O HIS A 54 11.567 1.142 -4.835 1.00 0.00 O ATOM 811 CB HIS A 54 13.807 3.712 -4.752 1.00 0.00 C ATOM 812 CG HIS A 54 14.722 2.509 -4.865 1.00 0.00 C ATOM 813 ND1 HIS A 54 15.036 1.939 -6.088 1.00 0.00 N ATOM 814 CD2 HIS A 54 15.362 1.749 -3.921 1.00 0.00 C ATOM 815 CE1 HIS A 54 15.829 0.879 -5.850 1.00 0.00 C ATOM 816 NE2 HIS A 54 16.059 0.718 -4.544 1.00 0.00 N ATOM 0 H HIS A 54 11.994 5.425 -4.908 1.00 0.00 H new ATOM 0 HA HIS A 54 12.434 2.991 -6.256 1.00 0.00 H new ATOM 0 HB2 HIS A 54 14.203 4.534 -5.349 1.00 0.00 H new ATOM 0 HB3 HIS A 54 13.776 4.056 -3.718 1.00 0.00 H new ATOM 0 HD1 HIS A 54 14.723 2.264 -7.003 1.00 0.00 H new ATOM 0 HD2 HIS A 54 15.330 1.924 -2.856 1.00 0.00 H new ATOM 0 HE1 HIS A 54 16.230 0.237 -6.620 1.00 0.00 H new ATOM 824 N GLU A 55 11.420 2.559 -3.102 1.00 0.00 N ATOM 825 CA GLU A 55 10.795 1.562 -2.231 1.00 0.00 C ATOM 826 C GLU A 55 9.463 1.100 -2.843 1.00 0.00 C ATOM 827 O GLU A 55 9.220 -0.088 -2.967 1.00 0.00 O ATOM 828 CB GLU A 55 10.548 2.195 -0.835 1.00 0.00 C ATOM 829 CG GLU A 55 11.898 2.601 -0.176 1.00 0.00 C ATOM 830 CD GLU A 55 11.664 3.272 1.188 1.00 0.00 C ATOM 831 OE1 GLU A 55 10.613 3.869 1.370 1.00 0.00 O ATOM 832 OE2 GLU A 55 12.549 3.191 2.023 1.00 0.00 O ATOM 0 H GLU A 55 11.561 3.473 -2.672 1.00 0.00 H new ATOM 0 HA GLU A 55 11.451 0.698 -2.128 1.00 0.00 H new ATOM 0 HB2 GLU A 55 9.907 3.071 -0.934 1.00 0.00 H new ATOM 0 HB3 GLU A 55 10.023 1.486 -0.195 1.00 0.00 H new ATOM 0 HG2 GLU A 55 12.525 1.718 -0.049 1.00 0.00 H new ATOM 0 HG3 GLU A 55 12.437 3.283 -0.833 1.00 0.00 H new ATOM 839 N HIS A 56 8.597 2.054 -3.220 1.00 0.00 N ATOM 840 CA HIS A 56 7.285 1.710 -3.788 1.00 0.00 C ATOM 841 C HIS A 56 7.404 0.874 -5.084 1.00 0.00 C ATOM 842 O HIS A 56 6.808 -0.187 -5.166 1.00 0.00 O ATOM 843 CB HIS A 56 6.481 3.007 -4.073 1.00 0.00 C ATOM 844 CG HIS A 56 5.069 2.677 -4.508 1.00 0.00 C ATOM 845 ND1 HIS A 56 4.088 2.309 -3.600 1.00 0.00 N ATOM 846 CD2 HIS A 56 4.481 2.610 -5.743 1.00 0.00 C ATOM 847 CE1 HIS A 56 2.973 2.035 -4.299 1.00 0.00 C ATOM 848 NE2 HIS A 56 3.158 2.202 -5.610 1.00 0.00 N ATOM 0 H HIS A 56 8.778 3.055 -3.143 1.00 0.00 H new ATOM 0 HA HIS A 56 6.763 1.098 -3.053 1.00 0.00 H new ATOM 0 HB2 HIS A 56 6.455 3.629 -3.178 1.00 0.00 H new ATOM 0 HB3 HIS A 56 6.980 3.587 -4.850 1.00 0.00 H new ATOM 0 HD2 HIS A 56 4.970 2.839 -6.678 1.00 0.00 H new ATOM 0 HE1 HIS A 56 2.041 1.718 -3.854 1.00 0.00 H new ATOM 0 HE2 HIS A 56 2.476 2.061 -6.355 1.00 0.00 H new ATOM 856 N GLN A 57 8.167 1.353 -6.091 1.00 0.00 N ATOM 857 CA GLN A 57 8.308 0.628 -7.368 1.00 0.00 C ATOM 858 C GLN A 57 8.837 -0.809 -7.159 1.00 0.00 C ATOM 859 O GLN A 57 8.374 -1.737 -7.830 1.00 0.00 O ATOM 860 CB GLN A 57 9.229 1.453 -8.334 1.00 0.00 C ATOM 861 CG GLN A 57 8.406 2.461 -9.216 1.00 0.00 C ATOM 862 CD GLN A 57 7.371 3.275 -8.424 1.00 0.00 C ATOM 863 OE1 GLN A 57 6.251 3.481 -8.891 1.00 0.00 O ATOM 864 NE2 GLN A 57 7.686 3.763 -7.272 1.00 0.00 N ATOM 0 H GLN A 57 8.688 2.228 -6.044 1.00 0.00 H new ATOM 0 HA GLN A 57 7.323 0.525 -7.823 1.00 0.00 H new ATOM 0 HB2 GLN A 57 9.967 2.002 -7.750 1.00 0.00 H new ATOM 0 HB3 GLN A 57 9.779 0.770 -8.982 1.00 0.00 H new ATOM 0 HG2 GLN A 57 9.096 3.147 -9.707 1.00 0.00 H new ATOM 0 HG3 GLN A 57 7.894 1.907 -10.003 1.00 0.00 H new ATOM 0 HE21 GLN A 57 8.613 3.594 -6.883 1.00 0.00 H new ATOM 0 HE22 GLN A 57 7.008 4.318 -6.750 1.00 0.00 H new ATOM 873 N GLN A 58 9.800 -0.987 -6.239 1.00 0.00 N ATOM 874 CA GLN A 58 10.362 -2.325 -5.965 1.00 0.00 C ATOM 875 C GLN A 58 9.263 -3.247 -5.411 1.00 0.00 C ATOM 876 O GLN A 58 9.020 -4.334 -5.952 1.00 0.00 O ATOM 877 CB GLN A 58 11.536 -2.179 -4.947 1.00 0.00 C ATOM 878 CG GLN A 58 12.803 -1.582 -5.635 1.00 0.00 C ATOM 879 CD GLN A 58 13.895 -1.304 -4.593 1.00 0.00 C ATOM 880 OE1 GLN A 58 13.690 -0.500 -3.684 1.00 0.00 O ATOM 881 NE2 GLN A 58 15.043 -1.922 -4.667 1.00 0.00 N ATOM 0 H GLN A 58 10.202 -0.235 -5.679 1.00 0.00 H new ATOM 0 HA GLN A 58 10.743 -2.770 -6.884 1.00 0.00 H new ATOM 0 HB2 GLN A 58 11.229 -1.536 -4.122 1.00 0.00 H new ATOM 0 HB3 GLN A 58 11.775 -3.153 -4.520 1.00 0.00 H new ATOM 0 HG2 GLN A 58 13.177 -2.276 -6.388 1.00 0.00 H new ATOM 0 HG3 GLN A 58 12.543 -0.659 -6.154 1.00 0.00 H new ATOM 0 HE21 GLN A 58 15.216 -2.589 -5.419 1.00 0.00 H new ATOM 0 HE22 GLN A 58 15.767 -1.738 -3.973 1.00 0.00 H new ATOM 890 N MET A 59 8.586 -2.808 -4.334 1.00 0.00 N ATOM 891 CA MET A 59 7.516 -3.600 -3.731 1.00 0.00 C ATOM 892 C MET A 59 6.374 -3.756 -4.721 1.00 0.00 C ATOM 893 O MET A 59 5.696 -4.781 -4.725 1.00 0.00 O ATOM 894 CB MET A 59 7.006 -2.939 -2.434 1.00 0.00 C ATOM 895 CG MET A 59 8.162 -2.682 -1.447 1.00 0.00 C ATOM 896 SD MET A 59 8.819 -4.263 -0.803 1.00 0.00 S ATOM 897 CE MET A 59 10.399 -4.322 -1.694 1.00 0.00 C ATOM 0 H MET A 59 8.764 -1.916 -3.872 1.00 0.00 H new ATOM 0 HA MET A 59 7.913 -4.583 -3.478 1.00 0.00 H new ATOM 0 HB2 MET A 59 6.512 -1.997 -2.673 1.00 0.00 H new ATOM 0 HB3 MET A 59 6.260 -3.580 -1.965 1.00 0.00 H new ATOM 0 HG2 MET A 59 8.957 -2.127 -1.946 1.00 0.00 H new ATOM 0 HG3 MET A 59 7.812 -2.064 -0.621 1.00 0.00 H new ATOM 0 HE1 MET A 59 10.938 -5.229 -1.420 1.00 0.00 H new ATOM 0 HE2 MET A 59 10.211 -4.322 -2.768 1.00 0.00 H new ATOM 0 HE3 MET A 59 10.998 -3.450 -1.430 1.00 0.00 H new ATOM 907 N ARG A 60 6.130 -2.712 -5.542 1.00 0.00 N ATOM 908 CA ARG A 60 5.022 -2.787 -6.497 1.00 0.00 C ATOM 909 C ARG A 60 5.231 -3.988 -7.441 1.00 0.00 C ATOM 910 O ARG A 60 4.311 -4.771 -7.653 1.00 0.00 O ATOM 911 CB ARG A 60 4.987 -1.477 -7.317 1.00 0.00 C ATOM 912 CG ARG A 60 3.732 -1.417 -8.216 1.00 0.00 C ATOM 913 CD ARG A 60 3.744 -0.139 -9.075 1.00 0.00 C ATOM 914 NE ARG A 60 4.856 -0.184 -10.038 1.00 0.00 N ATOM 915 CZ ARG A 60 5.125 0.826 -10.887 1.00 0.00 C ATOM 916 NH1 ARG A 60 4.411 1.923 -10.875 1.00 0.00 N ATOM 917 NH2 ARG A 60 6.113 0.711 -11.731 1.00 0.00 N ATOM 0 H ARG A 60 6.665 -1.844 -5.560 1.00 0.00 H new ATOM 0 HA ARG A 60 4.080 -2.917 -5.965 1.00 0.00 H new ATOM 0 HB2 ARG A 60 4.996 -0.621 -6.642 1.00 0.00 H new ATOM 0 HB3 ARG A 60 5.883 -1.406 -7.933 1.00 0.00 H new ATOM 0 HG2 ARG A 60 3.697 -2.295 -8.861 1.00 0.00 H new ATOM 0 HG3 ARG A 60 2.834 -1.439 -7.599 1.00 0.00 H new ATOM 0 HD2 ARG A 60 2.797 -0.040 -9.606 1.00 0.00 H new ATOM 0 HD3 ARG A 60 3.843 0.737 -8.435 1.00 0.00 H new ATOM 0 HE ARG A 60 5.447 -1.015 -10.063 1.00 0.00 H new ATOM 0 HH11 ARG A 60 3.639 2.022 -10.216 1.00 0.00 H new ATOM 0 HH12 ARG A 60 4.627 2.679 -11.524 1.00 0.00 H new ATOM 0 HH21 ARG A 60 6.676 -0.140 -11.745 1.00 0.00 H new ATOM 0 HH22 ARG A 60 6.323 1.472 -12.377 1.00 0.00 H new ATOM 931 N ASP A 61 6.440 -4.139 -8.014 1.00 0.00 N ATOM 932 CA ASP A 61 6.728 -5.259 -8.928 1.00 0.00 C ATOM 933 C ASP A 61 6.541 -6.592 -8.195 1.00 0.00 C ATOM 934 O ASP A 61 6.050 -7.576 -8.759 1.00 0.00 O ATOM 935 CB ASP A 61 8.183 -5.120 -9.447 1.00 0.00 C ATOM 936 CG ASP A 61 8.524 -6.210 -10.477 1.00 0.00 C ATOM 937 OD1 ASP A 61 7.941 -6.183 -11.548 1.00 0.00 O ATOM 938 OD2 ASP A 61 9.360 -7.051 -10.177 1.00 0.00 O ATOM 0 H ASP A 61 7.225 -3.506 -7.862 1.00 0.00 H new ATOM 0 HA ASP A 61 6.041 -5.237 -9.774 1.00 0.00 H new ATOM 0 HB2 ASP A 61 8.316 -4.137 -9.899 1.00 0.00 H new ATOM 0 HB3 ASP A 61 8.876 -5.182 -8.608 1.00 0.00 H new ATOM 943 N ASP A 62 6.917 -6.585 -6.908 1.00 0.00 N ATOM 944 CA ASP A 62 6.776 -7.770 -6.057 1.00 0.00 C ATOM 945 C ASP A 62 5.290 -8.040 -5.818 1.00 0.00 C ATOM 946 O ASP A 62 4.853 -9.184 -5.815 1.00 0.00 O ATOM 947 CB ASP A 62 7.521 -7.572 -4.712 1.00 0.00 C ATOM 948 CG ASP A 62 8.990 -7.206 -4.961 1.00 0.00 C ATOM 949 OD1 ASP A 62 9.569 -7.747 -5.890 1.00 0.00 O ATOM 950 OD2 ASP A 62 9.521 -6.401 -4.210 1.00 0.00 O ATOM 0 H ASP A 62 7.319 -5.774 -6.437 1.00 0.00 H new ATOM 0 HA ASP A 62 7.223 -8.629 -6.558 1.00 0.00 H new ATOM 0 HB2 ASP A 62 7.037 -6.785 -4.134 1.00 0.00 H new ATOM 0 HB3 ASP A 62 7.463 -8.485 -4.119 1.00 0.00 H new ATOM 955 N LEU A 63 4.508 -6.962 -5.615 1.00 0.00 N ATOM 956 CA LEU A 63 3.063 -7.087 -5.358 1.00 0.00 C ATOM 957 C LEU A 63 2.371 -7.783 -6.530 1.00 0.00 C ATOM 958 O LEU A 63 1.601 -8.720 -6.326 1.00 0.00 O ATOM 959 CB LEU A 63 2.431 -5.679 -5.139 1.00 0.00 C ATOM 960 CG LEU A 63 0.920 -5.767 -4.699 1.00 0.00 C ATOM 961 CD1 LEU A 63 0.766 -6.484 -3.312 1.00 0.00 C ATOM 962 CD2 LEU A 63 0.315 -4.330 -4.671 1.00 0.00 C ATOM 0 H LEU A 63 4.851 -6.002 -5.624 1.00 0.00 H new ATOM 0 HA LEU A 63 2.925 -7.686 -4.458 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.998 -5.142 -4.379 1.00 0.00 H new ATOM 0 HB3 LEU A 63 2.506 -5.101 -6.060 1.00 0.00 H new ATOM 0 HG LEU A 63 0.372 -6.371 -5.422 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -0.289 -6.527 -3.040 1.00 0.00 H new ATOM 0 HD12 LEU A 63 1.165 -7.496 -3.379 1.00 0.00 H new ATOM 0 HD13 LEU A 63 1.315 -5.928 -2.552 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -0.731 -4.381 -4.368 1.00 0.00 H new ATOM 0 HD22 LEU A 63 0.869 -3.716 -3.961 1.00 0.00 H new ATOM 0 HD23 LEU A 63 0.383 -3.887 -5.665 1.00 0.00 H new ATOM 974 N GLU A 64 2.656 -7.324 -7.763 1.00 0.00 N ATOM 975 CA GLU A 64 2.039 -7.928 -8.956 1.00 0.00 C ATOM 976 C GLU A 64 2.352 -9.438 -8.994 1.00 0.00 C ATOM 977 O GLU A 64 1.464 -10.256 -9.252 1.00 0.00 O ATOM 978 CB GLU A 64 2.582 -7.218 -10.224 1.00 0.00 C ATOM 979 CG GLU A 64 2.147 -5.723 -10.237 1.00 0.00 C ATOM 980 CD GLU A 64 2.710 -5.003 -11.470 1.00 0.00 C ATOM 981 OE1 GLU A 64 3.804 -4.473 -11.377 1.00 0.00 O ATOM 982 OE2 GLU A 64 2.037 -4.998 -12.488 1.00 0.00 O ATOM 0 H GLU A 64 3.296 -6.553 -7.956 1.00 0.00 H new ATOM 0 HA GLU A 64 0.957 -7.804 -8.920 1.00 0.00 H new ATOM 0 HB2 GLU A 64 3.669 -7.287 -10.250 1.00 0.00 H new ATOM 0 HB3 GLU A 64 2.209 -7.720 -11.117 1.00 0.00 H new ATOM 0 HG2 GLU A 64 1.059 -5.656 -10.236 1.00 0.00 H new ATOM 0 HG3 GLU A 64 2.497 -5.230 -9.330 1.00 0.00 H new ATOM 989 N LYS A 65 3.613 -9.795 -8.716 1.00 0.00 N ATOM 990 CA LYS A 65 4.044 -11.194 -8.698 1.00 0.00 C ATOM 991 C LYS A 65 3.255 -12.019 -7.656 1.00 0.00 C ATOM 992 O LYS A 65 2.838 -13.148 -7.932 1.00 0.00 O ATOM 993 CB LYS A 65 5.576 -11.240 -8.364 1.00 0.00 C ATOM 994 CG LYS A 65 6.220 -12.613 -8.790 1.00 0.00 C ATOM 995 CD LYS A 65 6.648 -12.579 -10.297 1.00 0.00 C ATOM 996 CE LYS A 65 7.087 -13.972 -10.765 1.00 0.00 C ATOM 997 NZ LYS A 65 7.544 -13.882 -12.180 1.00 0.00 N ATOM 0 H LYS A 65 4.354 -9.128 -8.500 1.00 0.00 H new ATOM 0 HA LYS A 65 3.852 -11.633 -9.677 1.00 0.00 H new ATOM 0 HB2 LYS A 65 6.086 -10.424 -8.876 1.00 0.00 H new ATOM 0 HB3 LYS A 65 5.721 -11.085 -7.295 1.00 0.00 H new ATOM 0 HG2 LYS A 65 7.088 -12.823 -8.165 1.00 0.00 H new ATOM 0 HG3 LYS A 65 5.507 -13.421 -8.627 1.00 0.00 H new ATOM 0 HD2 LYS A 65 5.817 -12.229 -10.909 1.00 0.00 H new ATOM 0 HD3 LYS A 65 7.464 -11.870 -10.433 1.00 0.00 H new ATOM 0 HE2 LYS A 65 7.891 -14.347 -10.132 1.00 0.00 H new ATOM 0 HE3 LYS A 65 6.260 -14.677 -10.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 7.844 -14.822 -12.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 6.763 -13.540 -12.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 8.344 -13.221 -12.245 1.00 0.00 H new ATOM 1011 N GLU A 66 3.057 -11.432 -6.464 1.00 0.00 N ATOM 1012 CA GLU A 66 2.315 -12.094 -5.377 1.00 0.00 C ATOM 1013 C GLU A 66 0.846 -12.277 -5.784 1.00 0.00 C ATOM 1014 O GLU A 66 0.285 -13.344 -5.579 1.00 0.00 O ATOM 1015 CB GLU A 66 2.419 -11.248 -4.074 1.00 0.00 C ATOM 1016 CG GLU A 66 3.858 -11.304 -3.477 1.00 0.00 C ATOM 1017 CD GLU A 66 3.997 -10.384 -2.249 1.00 0.00 C ATOM 1018 OE1 GLU A 66 3.007 -9.795 -1.835 1.00 0.00 O ATOM 1019 OE2 GLU A 66 5.102 -10.278 -1.746 1.00 0.00 O ATOM 0 H GLU A 66 3.400 -10.501 -6.228 1.00 0.00 H new ATOM 0 HA GLU A 66 2.749 -13.076 -5.190 1.00 0.00 H new ATOM 0 HB2 GLU A 66 2.151 -10.213 -4.287 1.00 0.00 H new ATOM 0 HB3 GLU A 66 1.703 -11.618 -3.340 1.00 0.00 H new ATOM 0 HG2 GLU A 66 4.096 -12.329 -3.193 1.00 0.00 H new ATOM 0 HG3 GLU A 66 4.580 -11.008 -4.238 1.00 0.00 H new ATOM 1026 N ARG A 67 0.232 -11.235 -6.368 1.00 0.00 N ATOM 1027 CA ARG A 67 -1.184 -11.311 -6.793 1.00 0.00 C ATOM 1028 C ARG A 67 -1.413 -12.535 -7.704 1.00 0.00 C ATOM 1029 O ARG A 67 -2.393 -13.259 -7.528 1.00 0.00 O ATOM 1030 CB ARG A 67 -1.596 -10.010 -7.550 1.00 0.00 C ATOM 1031 CG ARG A 67 -1.750 -8.798 -6.579 1.00 0.00 C ATOM 1032 CD ARG A 67 -2.111 -7.517 -7.374 1.00 0.00 C ATOM 1033 NE ARG A 67 -2.266 -6.374 -6.462 1.00 0.00 N ATOM 1034 CZ ARG A 67 -2.519 -5.129 -6.905 1.00 0.00 C ATOM 1035 NH1 ARG A 67 -2.624 -4.884 -8.186 1.00 0.00 N ATOM 1036 NH2 ARG A 67 -2.652 -4.158 -6.050 1.00 0.00 N ATOM 0 H ARG A 67 0.683 -10.340 -6.557 1.00 0.00 H new ATOM 0 HA ARG A 67 -1.800 -11.415 -5.900 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -0.846 -9.777 -8.306 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -2.537 -10.177 -8.075 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -2.526 -9.009 -5.843 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -0.822 -8.644 -6.028 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -1.332 -7.304 -8.105 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -3.035 -7.675 -7.930 1.00 0.00 H new ATOM 0 HE ARG A 67 -2.179 -6.531 -5.458 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -2.514 -5.641 -8.861 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -2.816 -3.936 -8.510 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -2.564 -4.343 -5.051 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -2.844 -3.212 -6.379 1.00 0.00 H new ATOM 1050 N GLU A 68 -0.502 -12.766 -8.668 1.00 0.00 N ATOM 1051 CA GLU A 68 -0.630 -13.915 -9.585 1.00 0.00 C ATOM 1052 C GLU A 68 -0.561 -15.226 -8.784 1.00 0.00 C ATOM 1053 O GLU A 68 -1.530 -15.984 -8.731 1.00 0.00 O ATOM 1054 CB GLU A 68 0.506 -13.856 -10.645 1.00 0.00 C ATOM 1055 CG GLU A 68 0.329 -14.967 -11.723 1.00 0.00 C ATOM 1056 CD GLU A 68 1.437 -14.898 -12.786 1.00 0.00 C ATOM 1057 OE1 GLU A 68 2.443 -14.241 -12.551 1.00 0.00 O ATOM 1058 OE2 GLU A 68 1.259 -15.508 -13.829 1.00 0.00 O ATOM 0 H GLU A 68 0.319 -12.183 -8.831 1.00 0.00 H new ATOM 0 HA GLU A 68 -1.591 -13.875 -10.098 1.00 0.00 H new ATOM 0 HB2 GLU A 68 0.509 -12.877 -11.125 1.00 0.00 H new ATOM 0 HB3 GLU A 68 1.472 -13.973 -10.154 1.00 0.00 H new ATOM 0 HG2 GLU A 68 0.342 -15.946 -11.244 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -0.644 -14.860 -12.202 1.00 0.00 H new