USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 307 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 10 GLN : amide:sc= -0.943 K(o=-0.94,f=-0.21) USER MOD Single : A 12 GLN : amide:sc= -2.19 K(o=-2.2,f=-6.9!) USER MOD Single : A 15 GLN : amide:sc=-0.00546 X(o=-0.0055,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl 143:sc=-0.000674 (180deg=-0.557) USER MOD Single : A 23 ASN : amide:sc= -2.42 K(o=-2.4,f=-0.69) USER MOD Single : A 27 ASN : amide:sc= 0.799 K(o=0.8,f=-2.5) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 THR OG1 : rot -87:sc= -0.0949 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 GLN : amide:sc= -0.599 K(o=-0.6,f=-0.057) USER MOD ----------------------------------------------------------------- ATOM 83 N PHE A 9 2.642 7.772 0.817 1.00 0.00 N ATOM 84 CA PHE A 9 2.530 6.408 1.305 1.00 0.00 C ATOM 85 C PHE A 9 3.764 5.587 0.924 1.00 0.00 C ATOM 86 O PHE A 9 3.675 4.664 0.116 1.00 0.00 O ATOM 87 CB PHE A 9 1.298 5.794 0.638 1.00 0.00 C ATOM 88 CG PHE A 9 0.035 6.649 0.756 1.00 0.00 C ATOM 89 CD1 PHE A 9 -0.559 6.820 1.967 1.00 0.00 C ATOM 90 CD2 PHE A 9 -0.493 7.238 -0.350 1.00 0.00 C ATOM 91 CE1 PHE A 9 -1.731 7.614 2.077 1.00 0.00 C ATOM 92 CE2 PHE A 9 -1.665 8.032 -0.240 1.00 0.00 C ATOM 93 CZ PHE A 9 -2.260 8.203 0.971 1.00 0.00 C ATOM 0 HA PHE A 9 2.447 6.407 2.392 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.514 5.627 -0.417 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.106 4.817 1.082 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.139 6.352 2.845 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.021 7.102 -1.312 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.202 7.750 3.039 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.084 8.500 -1.118 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.152 8.806 1.054 1.00 0.00 H new ATOM 103 N GLN A 10 4.888 5.954 1.523 1.00 0.00 N ATOM 104 CA GLN A 10 6.138 5.263 1.256 1.00 0.00 C ATOM 105 C GLN A 10 6.249 4.011 2.128 1.00 0.00 C ATOM 106 O GLN A 10 6.177 2.891 1.624 1.00 0.00 O ATOM 107 CB GLN A 10 7.334 6.191 1.475 1.00 0.00 C ATOM 108 CG GLN A 10 8.621 5.388 1.680 1.00 0.00 C ATOM 109 CD GLN A 10 8.988 4.609 0.416 1.00 0.00 C ATOM 110 OE1 GLN A 10 9.568 5.133 -0.521 1.00 0.00 O ATOM 111 NE2 GLN A 10 8.619 3.332 0.441 1.00 0.00 N ATOM 0 H GLN A 10 4.959 6.721 2.192 1.00 0.00 H new ATOM 0 HA GLN A 10 6.145 4.955 0.210 1.00 0.00 H new ATOM 0 HB2 GLN A 10 7.447 6.853 0.617 1.00 0.00 H new ATOM 0 HB3 GLN A 10 7.154 6.824 2.344 1.00 0.00 H new ATOM 0 HG2 GLN A 10 9.436 6.062 1.946 1.00 0.00 H new ATOM 0 HG3 GLN A 10 8.494 4.697 2.513 1.00 0.00 H new ATOM 0 HE21 GLN A 10 8.136 2.956 1.257 1.00 0.00 H new ATOM 0 HE22 GLN A 10 8.819 2.728 -0.356 1.00 0.00 H new ATOM 120 N VAL A 11 6.422 4.242 3.421 1.00 0.00 N ATOM 121 CA VAL A 11 6.543 3.147 4.368 1.00 0.00 C ATOM 122 C VAL A 11 5.479 2.091 4.059 1.00 0.00 C ATOM 123 O VAL A 11 5.807 0.949 3.741 1.00 0.00 O ATOM 124 CB VAL A 11 6.458 3.680 5.799 1.00 0.00 C ATOM 125 CG1 VAL A 11 6.681 2.559 6.816 1.00 0.00 C ATOM 126 CG2 VAL A 11 7.450 4.824 6.018 1.00 0.00 C ATOM 0 H VAL A 11 6.481 5.172 3.835 1.00 0.00 H new ATOM 0 HA VAL A 11 7.516 2.666 4.272 1.00 0.00 H new ATOM 0 HB VAL A 11 5.453 4.074 5.950 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.615 2.965 7.825 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.919 1.791 6.684 1.00 0.00 H new ATOM 0 HG13 VAL A 11 7.668 2.121 6.665 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.369 5.185 7.043 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.464 4.466 5.838 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.225 5.638 5.328 1.00 0.00 H new ATOM 136 N GLN A 12 4.227 2.511 4.163 1.00 0.00 N ATOM 137 CA GLN A 12 3.113 1.616 3.899 1.00 0.00 C ATOM 138 C GLN A 12 3.351 0.842 2.601 1.00 0.00 C ATOM 139 O GLN A 12 3.072 -0.354 2.528 1.00 0.00 O ATOM 140 CB GLN A 12 1.792 2.386 3.844 1.00 0.00 C ATOM 141 CG GLN A 12 1.539 3.134 5.154 1.00 0.00 C ATOM 142 CD GLN A 12 1.214 4.606 4.891 1.00 0.00 C ATOM 143 OE1 GLN A 12 1.436 5.135 3.814 1.00 0.00 O ATOM 144 NE2 GLN A 12 0.676 5.236 5.932 1.00 0.00 N ATOM 0 H GLN A 12 3.959 3.459 4.426 1.00 0.00 H new ATOM 0 HA GLN A 12 3.044 0.901 4.719 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.814 3.094 3.015 1.00 0.00 H new ATOM 0 HB3 GLN A 12 0.972 1.695 3.651 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.714 2.666 5.691 1.00 0.00 H new ATOM 0 HG3 GLN A 12 2.418 3.061 5.794 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.517 4.734 6.805 1.00 0.00 H new ATOM 0 HE22 GLN A 12 0.423 6.221 5.857 1.00 0.00 H new ATOM 153 N LEU A 13 3.865 1.555 1.610 1.00 0.00 N ATOM 154 CA LEU A 13 4.143 0.949 0.319 1.00 0.00 C ATOM 155 C LEU A 13 5.277 -0.067 0.471 1.00 0.00 C ATOM 156 O LEU A 13 5.214 -1.161 -0.089 1.00 0.00 O ATOM 157 CB LEU A 13 4.421 2.028 -0.730 1.00 0.00 C ATOM 158 CG LEU A 13 3.197 2.581 -1.464 1.00 0.00 C ATOM 159 CD1 LEU A 13 3.591 3.719 -2.407 1.00 0.00 C ATOM 160 CD2 LEU A 13 2.445 1.466 -2.194 1.00 0.00 C ATOM 0 H LEU A 13 4.096 2.546 1.675 1.00 0.00 H new ATOM 0 HA LEU A 13 3.271 0.403 -0.041 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.933 2.858 -0.242 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.109 1.619 -1.470 1.00 0.00 H new ATOM 0 HG LEU A 13 2.515 2.998 -0.723 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.703 4.094 -2.916 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.048 4.525 -1.833 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.303 3.350 -3.145 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.580 1.886 -2.707 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.107 0.997 -2.922 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.112 0.719 -1.473 1.00 0.00 H new ATOM 172 N GLU A 14 6.287 0.331 1.230 1.00 0.00 N ATOM 173 CA GLU A 14 7.433 -0.532 1.463 1.00 0.00 C ATOM 174 C GLU A 14 6.970 -1.953 1.789 1.00 0.00 C ATOM 175 O GLU A 14 7.145 -2.867 0.984 1.00 0.00 O ATOM 176 CB GLU A 14 8.321 0.025 2.578 1.00 0.00 C ATOM 177 CG GLU A 14 9.800 -0.219 2.274 1.00 0.00 C ATOM 178 CD GLU A 14 10.668 0.077 3.499 1.00 0.00 C ATOM 179 OE1 GLU A 14 11.002 1.267 3.684 1.00 0.00 O ATOM 180 OE2 GLU A 14 10.977 -0.894 4.223 1.00 0.00 O ATOM 0 H GLU A 14 6.336 1.239 1.692 1.00 0.00 H new ATOM 0 HA GLU A 14 8.029 -0.566 0.551 1.00 0.00 H new ATOM 0 HB2 GLU A 14 8.141 1.094 2.691 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.059 -0.445 3.526 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.945 -1.253 1.963 1.00 0.00 H new ATOM 0 HG3 GLU A 14 10.113 0.411 1.442 1.00 0.00 H new ATOM 187 N GLN A 15 6.389 -2.096 2.971 1.00 0.00 N ATOM 188 CA GLN A 15 5.900 -3.391 3.414 1.00 0.00 C ATOM 189 C GLN A 15 5.123 -4.077 2.289 1.00 0.00 C ATOM 190 O GLN A 15 5.483 -5.172 1.859 1.00 0.00 O ATOM 191 CB GLN A 15 5.038 -3.251 4.670 1.00 0.00 C ATOM 192 CG GLN A 15 5.898 -3.310 5.934 1.00 0.00 C ATOM 193 CD GLN A 15 5.025 -3.314 7.191 1.00 0.00 C ATOM 194 OE1 GLN A 15 4.423 -4.310 7.557 1.00 0.00 O ATOM 195 NE2 GLN A 15 4.990 -2.147 7.829 1.00 0.00 N ATOM 0 H GLN A 15 6.246 -1.336 3.636 1.00 0.00 H new ATOM 0 HA GLN A 15 6.757 -4.014 3.670 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.495 -2.307 4.639 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.293 -4.047 4.695 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.518 -4.206 5.915 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.574 -2.455 5.959 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.518 -1.352 7.468 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.435 -2.047 8.679 1.00 0.00 H new ATOM 204 N LEU A 16 4.071 -3.405 1.844 1.00 0.00 N ATOM 205 CA LEU A 16 3.240 -3.936 0.777 1.00 0.00 C ATOM 206 C LEU A 16 4.135 -4.473 -0.342 1.00 0.00 C ATOM 207 O LEU A 16 3.996 -5.623 -0.755 1.00 0.00 O ATOM 208 CB LEU A 16 2.233 -2.884 0.308 1.00 0.00 C ATOM 209 CG LEU A 16 1.223 -2.408 1.354 1.00 0.00 C ATOM 210 CD1 LEU A 16 0.479 -1.162 0.870 1.00 0.00 C ATOM 211 CD2 LEU A 16 0.263 -3.535 1.741 1.00 0.00 C ATOM 0 H LEU A 16 3.775 -2.497 2.203 1.00 0.00 H new ATOM 0 HA LEU A 16 2.645 -4.774 1.139 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.786 -2.017 -0.055 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.683 -3.290 -0.541 1.00 0.00 H new ATOM 0 HG LEU A 16 1.770 -2.127 2.254 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.233 -0.844 1.632 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.194 -0.360 0.685 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.055 -1.392 -0.052 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.445 -3.171 2.486 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.280 -3.870 0.857 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.829 -4.369 2.156 1.00 0.00 H new ATOM 223 N ARG A 17 5.034 -3.615 -0.800 1.00 0.00 N ATOM 224 CA ARG A 17 5.952 -3.989 -1.863 1.00 0.00 C ATOM 225 C ARG A 17 6.567 -5.359 -1.575 1.00 0.00 C ATOM 226 O ARG A 17 6.548 -6.244 -2.429 1.00 0.00 O ATOM 227 CB ARG A 17 7.071 -2.956 -2.013 1.00 0.00 C ATOM 228 CG ARG A 17 7.651 -2.978 -3.429 1.00 0.00 C ATOM 229 CD ARG A 17 7.514 -1.610 -4.099 1.00 0.00 C ATOM 230 NE ARG A 17 7.553 -1.761 -5.571 1.00 0.00 N ATOM 231 CZ ARG A 17 7.180 -0.806 -6.434 1.00 0.00 C ATOM 232 NH1 ARG A 17 6.739 0.374 -5.979 1.00 0.00 N ATOM 233 NH2 ARG A 17 7.250 -1.032 -7.753 1.00 0.00 N ATOM 0 H ARG A 17 5.147 -2.662 -0.455 1.00 0.00 H new ATOM 0 HA ARG A 17 5.384 -4.030 -2.793 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.685 -1.961 -1.790 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.860 -3.162 -1.290 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.702 -3.265 -3.391 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.136 -3.732 -4.025 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.577 -1.141 -3.798 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.320 -0.953 -3.771 1.00 0.00 H new ATOM 0 HE ARG A 17 7.884 -2.647 -5.952 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.687 0.546 -4.975 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.455 1.100 -6.636 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.587 -1.930 -8.099 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.966 -0.306 -8.411 1.00 0.00 H new ATOM 247 N SER A 18 7.099 -5.492 -0.369 1.00 0.00 N ATOM 248 CA SER A 18 7.719 -6.740 0.042 1.00 0.00 C ATOM 249 C SER A 18 6.715 -7.888 -0.077 1.00 0.00 C ATOM 250 O SER A 18 7.018 -8.925 -0.665 1.00 0.00 O ATOM 251 CB SER A 18 8.250 -6.646 1.474 1.00 0.00 C ATOM 252 OG SER A 18 8.869 -7.859 1.895 1.00 0.00 O ATOM 0 H SER A 18 7.113 -4.756 0.337 1.00 0.00 H new ATOM 0 HA SER A 18 8.564 -6.935 -0.618 1.00 0.00 H new ATOM 0 HB2 SER A 18 8.969 -5.830 1.541 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.430 -6.404 2.150 1.00 0.00 H new ATOM 0 HG SER A 18 9.196 -7.758 2.813 1.00 0.00 H new ATOM 258 N MET A 19 5.538 -7.664 0.490 1.00 0.00 N ATOM 259 CA MET A 19 4.487 -8.666 0.454 1.00 0.00 C ATOM 260 C MET A 19 4.238 -9.149 -0.976 1.00 0.00 C ATOM 261 O MET A 19 3.703 -10.237 -1.183 1.00 0.00 O ATOM 262 CB MET A 19 3.197 -8.074 1.026 1.00 0.00 C ATOM 263 CG MET A 19 3.331 -7.816 2.528 1.00 0.00 C ATOM 264 SD MET A 19 2.318 -8.971 3.438 1.00 0.00 S ATOM 265 CE MET A 19 0.863 -7.970 3.696 1.00 0.00 C ATOM 0 H MET A 19 5.290 -6.803 0.977 1.00 0.00 H new ATOM 0 HA MET A 19 4.803 -9.519 1.055 1.00 0.00 H new ATOM 0 HB2 MET A 19 2.962 -7.142 0.513 1.00 0.00 H new ATOM 0 HB3 MET A 19 2.367 -8.757 0.843 1.00 0.00 H new ATOM 0 HG2 MET A 19 4.373 -7.916 2.831 1.00 0.00 H new ATOM 0 HG3 MET A 19 3.029 -6.794 2.758 1.00 0.00 H new ATOM 0 HE1 MET A 19 -0.027 -8.595 3.622 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.905 -7.515 4.686 1.00 0.00 H new ATOM 0 HE3 MET A 19 0.821 -7.187 2.939 1.00 0.00 H new ATOM 275 N GLY A 20 4.637 -8.316 -1.926 1.00 0.00 N ATOM 276 CA GLY A 20 4.464 -8.644 -3.331 1.00 0.00 C ATOM 277 C GLY A 20 3.335 -7.818 -3.951 1.00 0.00 C ATOM 278 O GLY A 20 2.763 -8.207 -4.968 1.00 0.00 O ATOM 0 H GLY A 20 5.080 -7.414 -1.750 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.394 -8.458 -3.869 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.242 -9.706 -3.436 1.00 0.00 H new ATOM 282 N PHE A 21 3.048 -6.693 -3.313 1.00 0.00 N ATOM 283 CA PHE A 21 1.998 -5.809 -3.789 1.00 0.00 C ATOM 284 C PHE A 21 2.554 -4.778 -4.774 1.00 0.00 C ATOM 285 O PHE A 21 2.687 -3.602 -4.438 1.00 0.00 O ATOM 286 CB PHE A 21 1.439 -5.079 -2.567 1.00 0.00 C ATOM 287 CG PHE A 21 0.327 -5.840 -1.842 1.00 0.00 C ATOM 288 CD1 PHE A 21 -0.783 -6.234 -2.522 1.00 0.00 C ATOM 289 CD2 PHE A 21 0.448 -6.123 -0.517 1.00 0.00 C ATOM 290 CE1 PHE A 21 -1.814 -6.941 -1.850 1.00 0.00 C ATOM 291 CE2 PHE A 21 -0.583 -6.830 0.155 1.00 0.00 C ATOM 292 CZ PHE A 21 -1.693 -7.224 -0.525 1.00 0.00 C ATOM 0 H PHE A 21 3.525 -6.373 -2.470 1.00 0.00 H new ATOM 0 HA PHE A 21 1.230 -6.387 -4.304 1.00 0.00 H new ATOM 0 HB2 PHE A 21 2.252 -4.890 -1.866 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.056 -4.108 -2.881 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.880 -6.009 -3.574 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.329 -5.810 0.024 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.695 -7.254 -2.391 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.486 -7.055 1.207 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.478 -7.761 -0.013 1.00 0.00 H new ATOM 302 N LEU A 22 2.865 -5.257 -5.970 1.00 0.00 N ATOM 303 CA LEU A 22 3.404 -4.392 -7.005 1.00 0.00 C ATOM 304 C LEU A 22 2.253 -3.672 -7.712 1.00 0.00 C ATOM 305 O LEU A 22 2.153 -3.709 -8.938 1.00 0.00 O ATOM 306 CB LEU A 22 4.306 -5.186 -7.951 1.00 0.00 C ATOM 307 CG LEU A 22 5.231 -6.211 -7.292 1.00 0.00 C ATOM 308 CD1 LEU A 22 5.665 -5.744 -5.902 1.00 0.00 C ATOM 309 CD2 LEU A 22 4.579 -7.595 -7.255 1.00 0.00 C ATOM 0 H LEU A 22 2.754 -6.233 -6.245 1.00 0.00 H new ATOM 0 HA LEU A 22 4.040 -3.623 -6.566 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.675 -5.706 -8.672 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.919 -4.482 -8.513 1.00 0.00 H new ATOM 0 HG LEU A 22 6.133 -6.297 -7.898 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.322 -6.491 -5.456 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.197 -4.797 -5.986 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.786 -5.611 -5.272 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.258 -8.304 -6.782 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.651 -7.545 -6.685 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.363 -7.923 -8.272 1.00 0.00 H new ATOM 321 N ASN A 23 1.414 -3.035 -6.910 1.00 0.00 N ATOM 322 CA ASN A 23 0.274 -2.308 -7.443 1.00 0.00 C ATOM 323 C ASN A 23 0.194 -0.933 -6.777 1.00 0.00 C ATOM 324 O ASN A 23 -0.853 -0.553 -6.255 1.00 0.00 O ATOM 325 CB ASN A 23 -1.034 -3.049 -7.158 1.00 0.00 C ATOM 326 CG ASN A 23 -2.017 -2.892 -8.321 1.00 0.00 C ATOM 327 OD1 ASN A 23 -2.760 -3.797 -8.665 1.00 0.00 O ATOM 328 ND2 ASN A 23 -1.980 -1.698 -8.903 1.00 0.00 N ATOM 0 H ASN A 23 1.500 -3.007 -5.894 1.00 0.00 H new ATOM 0 HA ASN A 23 0.408 -2.214 -8.521 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.828 -4.106 -6.991 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -1.483 -2.663 -6.243 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.598 -1.494 -9.688 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.333 -0.985 -8.564 1.00 0.00 H new ATOM 335 N ARG A 24 1.314 -0.226 -6.817 1.00 0.00 N ATOM 336 CA ARG A 24 1.383 1.099 -6.223 1.00 0.00 C ATOM 337 C ARG A 24 0.079 1.860 -6.470 1.00 0.00 C ATOM 338 O ARG A 24 -0.606 2.248 -5.526 1.00 0.00 O ATOM 339 CB ARG A 24 2.551 1.900 -6.800 1.00 0.00 C ATOM 340 CG ARG A 24 3.041 2.952 -5.803 1.00 0.00 C ATOM 341 CD ARG A 24 4.559 2.876 -5.627 1.00 0.00 C ATOM 342 NE ARG A 24 5.096 4.212 -5.283 1.00 0.00 N ATOM 343 CZ ARG A 24 5.411 5.150 -6.187 1.00 0.00 C ATOM 344 NH1 ARG A 24 5.245 4.904 -7.493 1.00 0.00 N ATOM 345 NH2 ARG A 24 5.892 6.334 -5.784 1.00 0.00 N ATOM 0 H ARG A 24 2.180 -0.545 -7.251 1.00 0.00 H new ATOM 0 HA ARG A 24 1.537 0.975 -5.151 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.369 1.226 -7.054 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.241 2.387 -7.725 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.761 3.946 -6.151 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.552 2.802 -4.841 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.807 2.162 -4.842 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.022 2.514 -6.545 1.00 0.00 H new ATOM 0 HE ARG A 24 5.235 4.432 -4.297 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.879 4.003 -7.800 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.485 5.618 -8.181 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.018 6.521 -4.789 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.132 7.048 -6.472 1.00 0.00 H new ATOM 359 N GLU A 25 -0.224 2.052 -7.746 1.00 0.00 N ATOM 360 CA GLU A 25 -1.433 2.760 -8.129 1.00 0.00 C ATOM 361 C GLU A 25 -2.596 2.355 -7.221 1.00 0.00 C ATOM 362 O GLU A 25 -3.250 3.210 -6.625 1.00 0.00 O ATOM 363 CB GLU A 25 -1.773 2.509 -9.600 1.00 0.00 C ATOM 364 CG GLU A 25 -1.965 3.828 -10.351 1.00 0.00 C ATOM 365 CD GLU A 25 -2.318 3.577 -11.819 1.00 0.00 C ATOM 366 OE1 GLU A 25 -1.519 2.883 -12.483 1.00 0.00 O ATOM 367 OE2 GLU A 25 -3.378 4.086 -12.242 1.00 0.00 O ATOM 0 H GLU A 25 0.347 1.729 -8.527 1.00 0.00 H new ATOM 0 HA GLU A 25 -1.258 3.829 -8.008 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.975 1.933 -10.068 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -2.682 1.911 -9.670 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -2.757 4.409 -9.877 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -1.053 4.422 -10.289 1.00 0.00 H new ATOM 374 N ALA A 26 -2.819 1.051 -7.145 1.00 0.00 N ATOM 375 CA ALA A 26 -3.892 0.523 -6.320 1.00 0.00 C ATOM 376 C ALA A 26 -3.555 0.751 -4.845 1.00 0.00 C ATOM 377 O ALA A 26 -4.325 1.376 -4.118 1.00 0.00 O ATOM 378 CB ALA A 26 -4.106 -0.957 -6.647 1.00 0.00 C ATOM 0 H ALA A 26 -2.275 0.345 -7.641 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.828 1.042 -6.528 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.911 -1.354 -6.028 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.371 -1.063 -7.699 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.188 -1.510 -6.447 1.00 0.00 H new ATOM 384 N ASN A 27 -2.403 0.231 -4.447 1.00 0.00 N ATOM 385 CA ASN A 27 -1.955 0.370 -3.072 1.00 0.00 C ATOM 386 C ASN A 27 -2.232 1.795 -2.591 1.00 0.00 C ATOM 387 O ASN A 27 -2.768 1.993 -1.502 1.00 0.00 O ATOM 388 CB ASN A 27 -0.450 0.116 -2.955 1.00 0.00 C ATOM 389 CG ASN A 27 -0.089 -1.282 -3.460 1.00 0.00 C ATOM 390 OD1 ASN A 27 -0.931 -2.152 -3.614 1.00 0.00 O ATOM 391 ND2 ASN A 27 1.207 -1.450 -3.709 1.00 0.00 N ATOM 0 H ASN A 27 -1.767 -0.287 -5.053 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.493 -0.360 -2.467 1.00 0.00 H new ATOM 0 HB2 ASN A 27 0.095 0.866 -3.529 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -0.139 0.223 -1.916 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.548 -2.349 -4.050 1.00 0.00 H new ATOM 0 HD22 ASN A 27 1.859 -0.680 -3.559 1.00 0.00 H new ATOM 398 N LEU A 28 -1.855 2.752 -3.427 1.00 0.00 N ATOM 399 CA LEU A 28 -2.057 4.153 -3.101 1.00 0.00 C ATOM 400 C LEU A 28 -3.532 4.387 -2.767 1.00 0.00 C ATOM 401 O LEU A 28 -3.878 4.638 -1.613 1.00 0.00 O ATOM 402 CB LEU A 28 -1.533 5.046 -4.227 1.00 0.00 C ATOM 403 CG LEU A 28 -1.029 6.428 -3.808 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.498 6.502 -3.884 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.697 7.530 -4.633 1.00 0.00 C ATOM 0 H LEU A 28 -1.411 2.584 -4.330 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.482 4.425 -2.216 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.721 4.522 -4.731 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.329 5.178 -4.959 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.308 6.591 -2.767 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.830 7.495 -3.581 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.932 5.756 -3.219 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.821 6.308 -4.907 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.320 8.502 -4.314 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.471 7.382 -5.689 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.776 7.492 -4.484 1.00 0.00 H new ATOM 417 N GLN A 29 -4.361 4.297 -3.796 1.00 0.00 N ATOM 418 CA GLN A 29 -5.790 4.496 -3.626 1.00 0.00 C ATOM 419 C GLN A 29 -6.271 3.819 -2.341 1.00 0.00 C ATOM 420 O GLN A 29 -6.806 4.479 -1.451 1.00 0.00 O ATOM 421 CB GLN A 29 -6.564 3.978 -4.840 1.00 0.00 C ATOM 422 CG GLN A 29 -6.418 4.929 -6.030 1.00 0.00 C ATOM 423 CD GLN A 29 -7.640 5.842 -6.155 1.00 0.00 C ATOM 424 OE1 GLN A 29 -8.680 5.462 -6.666 1.00 0.00 O ATOM 425 NE2 GLN A 29 -7.455 7.063 -5.662 1.00 0.00 N ATOM 0 H GLN A 29 -4.070 4.089 -4.751 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.980 5.566 -3.544 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.198 2.988 -5.114 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.618 3.869 -4.584 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.519 5.533 -5.909 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.294 4.353 -6.947 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -6.558 7.315 -5.248 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -8.210 7.747 -5.698 1.00 0.00 H new ATOM 434 N ALA A 30 -6.062 2.512 -2.284 1.00 0.00 N ATOM 435 CA ALA A 30 -6.467 1.739 -1.122 1.00 0.00 C ATOM 436 C ALA A 30 -5.958 2.427 0.146 1.00 0.00 C ATOM 437 O ALA A 30 -6.735 2.719 1.054 1.00 0.00 O ATOM 438 CB ALA A 30 -5.950 0.306 -1.256 1.00 0.00 C ATOM 0 H ALA A 30 -5.617 1.969 -3.024 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.554 1.688 -1.055 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -6.254 -0.273 -0.384 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.365 -0.148 -2.156 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.862 0.316 -1.323 1.00 0.00 H new ATOM 444 N LEU A 31 -4.655 2.667 0.168 1.00 0.00 N ATOM 445 CA LEU A 31 -4.032 3.315 1.309 1.00 0.00 C ATOM 446 C LEU A 31 -4.794 4.600 1.639 1.00 0.00 C ATOM 447 O LEU A 31 -5.111 4.858 2.799 1.00 0.00 O ATOM 448 CB LEU A 31 -2.539 3.533 1.053 1.00 0.00 C ATOM 449 CG LEU A 31 -1.629 2.334 1.328 1.00 0.00 C ATOM 450 CD1 LEU A 31 -0.409 2.349 0.405 1.00 0.00 C ATOM 451 CD2 LEU A 31 -1.231 2.276 2.804 1.00 0.00 C ATOM 0 H LEU A 31 -4.014 2.424 -0.587 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.090 2.675 2.189 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -2.409 3.832 0.013 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -2.203 4.367 1.669 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.187 1.424 1.109 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.221 1.486 0.621 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.738 2.307 -0.633 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.160 3.264 0.569 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.584 1.415 2.973 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.698 3.188 3.073 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.126 2.184 3.419 1.00 0.00 H new ATOM 463 N ILE A 32 -5.065 5.373 0.597 1.00 0.00 N ATOM 464 CA ILE A 32 -5.784 6.625 0.761 1.00 0.00 C ATOM 465 C ILE A 32 -7.142 6.348 1.407 1.00 0.00 C ATOM 466 O ILE A 32 -7.563 7.068 2.311 1.00 0.00 O ATOM 467 CB ILE A 32 -5.877 7.368 -0.573 1.00 0.00 C ATOM 468 CG1 ILE A 32 -4.491 7.565 -1.190 1.00 0.00 C ATOM 469 CG2 ILE A 32 -6.627 8.692 -0.412 1.00 0.00 C ATOM 470 CD1 ILE A 32 -4.566 7.570 -2.718 1.00 0.00 C ATOM 0 H ILE A 32 -4.800 5.156 -0.364 1.00 0.00 H new ATOM 0 HA ILE A 32 -5.242 7.290 1.433 1.00 0.00 H new ATOM 0 HB ILE A 32 -6.452 6.754 -1.266 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -4.064 8.505 -0.840 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.825 6.769 -0.858 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -6.679 9.200 -1.375 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -7.636 8.497 -0.050 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -6.101 9.324 0.304 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -3.567 7.712 -3.131 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -4.971 6.620 -3.066 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -5.213 8.382 -3.048 1.00 0.00 H new ATOM 482 N ALA A 33 -7.792 5.301 0.918 1.00 0.00 N ATOM 483 CA ALA A 33 -9.094 4.920 1.437 1.00 0.00 C ATOM 484 C ALA A 33 -8.954 4.507 2.903 1.00 0.00 C ATOM 485 O ALA A 33 -9.896 4.640 3.682 1.00 0.00 O ATOM 486 CB ALA A 33 -9.682 3.803 0.571 1.00 0.00 C ATOM 0 H ALA A 33 -7.441 4.705 0.168 1.00 0.00 H new ATOM 0 HA ALA A 33 -9.784 5.763 1.396 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -10.659 3.517 0.960 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -9.789 4.156 -0.455 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -9.017 2.940 0.590 1.00 0.00 H new ATOM 492 N THR A 34 -7.769 4.014 3.235 1.00 0.00 N ATOM 493 CA THR A 34 -7.493 3.581 4.594 1.00 0.00 C ATOM 494 C THR A 34 -6.654 4.629 5.328 1.00 0.00 C ATOM 495 O THR A 34 -5.932 4.304 6.269 1.00 0.00 O ATOM 496 CB THR A 34 -6.825 2.207 4.526 1.00 0.00 C ATOM 497 OG1 THR A 34 -5.794 2.370 3.556 1.00 0.00 O ATOM 498 CG2 THR A 34 -7.740 1.140 3.923 1.00 0.00 C ATOM 0 H THR A 34 -6.990 3.905 2.586 1.00 0.00 H new ATOM 0 HA THR A 34 -8.412 3.483 5.172 1.00 0.00 H new ATOM 0 HB THR A 34 -6.522 1.901 5.527 1.00 0.00 H new ATOM 0 HG1 THR A 34 -6.158 2.205 2.661 1.00 0.00 H new ATOM 0 HG21 THR A 34 -7.217 0.184 3.898 1.00 0.00 H new ATOM 0 HG22 THR A 34 -8.639 1.046 4.532 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.017 1.429 2.909 1.00 0.00 H new ATOM 506 N GLY A 35 -6.778 5.866 4.870 1.00 0.00 N ATOM 507 CA GLY A 35 -6.040 6.964 5.471 1.00 0.00 C ATOM 508 C GLY A 35 -4.604 6.548 5.794 1.00 0.00 C ATOM 509 O GLY A 35 -4.069 6.911 6.841 1.00 0.00 O ATOM 0 H GLY A 35 -7.379 6.132 4.090 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.031 7.816 4.791 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.542 7.288 6.382 1.00 0.00 H new ATOM 513 N GLY A 36 -4.020 5.791 4.876 1.00 0.00 N ATOM 514 CA GLY A 36 -2.656 5.322 5.050 1.00 0.00 C ATOM 515 C GLY A 36 -2.582 4.245 6.135 1.00 0.00 C ATOM 516 O GLY A 36 -2.143 4.513 7.252 1.00 0.00 O ATOM 0 H GLY A 36 -4.467 5.491 4.010 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.282 4.921 4.108 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -2.011 6.159 5.318 1.00 0.00 H new ATOM 520 N ASP A 37 -3.017 3.049 5.767 1.00 0.00 N ATOM 521 CA ASP A 37 -3.006 1.930 6.694 1.00 0.00 C ATOM 522 C ASP A 37 -2.694 0.642 5.929 1.00 0.00 C ATOM 523 O ASP A 37 -3.459 0.234 5.057 1.00 0.00 O ATOM 524 CB ASP A 37 -4.368 1.760 7.370 1.00 0.00 C ATOM 525 CG ASP A 37 -4.332 1.059 8.729 1.00 0.00 C ATOM 526 OD1 ASP A 37 -3.602 0.049 8.827 1.00 0.00 O ATOM 527 OD2 ASP A 37 -5.037 1.547 9.638 1.00 0.00 O ATOM 0 H ASP A 37 -3.380 2.830 4.839 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.249 2.129 7.453 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.819 2.744 7.498 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -5.020 1.195 6.704 1.00 0.00 H new ATOM 532 N VAL A 38 -1.569 0.039 6.284 1.00 0.00 N ATOM 533 CA VAL A 38 -1.146 -1.194 5.641 1.00 0.00 C ATOM 534 C VAL A 38 -2.117 -2.317 6.014 1.00 0.00 C ATOM 535 O VAL A 38 -2.814 -2.851 5.152 1.00 0.00 O ATOM 536 CB VAL A 38 0.303 -1.509 6.016 1.00 0.00 C ATOM 537 CG1 VAL A 38 0.686 -2.925 5.581 1.00 0.00 C ATOM 538 CG2 VAL A 38 1.260 -0.475 5.420 1.00 0.00 C ATOM 0 H VAL A 38 -0.937 0.381 7.008 1.00 0.00 H new ATOM 0 HA VAL A 38 -1.172 -1.088 4.556 1.00 0.00 H new ATOM 0 HB VAL A 38 0.387 -1.457 7.102 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.721 -3.124 5.859 1.00 0.00 H new ATOM 0 HG12 VAL A 38 0.033 -3.646 6.073 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.577 -3.016 4.500 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.284 -0.722 5.701 1.00 0.00 H new ATOM 0 HG22 VAL A 38 1.171 -0.481 4.334 1.00 0.00 H new ATOM 0 HG23 VAL A 38 1.008 0.515 5.800 1.00 0.00 H new ATOM 548 N ASP A 39 -2.133 -2.641 7.298 1.00 0.00 N ATOM 549 CA ASP A 39 -3.007 -3.690 7.795 1.00 0.00 C ATOM 550 C ASP A 39 -4.367 -3.585 7.102 1.00 0.00 C ATOM 551 O ASP A 39 -4.895 -4.581 6.610 1.00 0.00 O ATOM 552 CB ASP A 39 -3.232 -3.551 9.302 1.00 0.00 C ATOM 553 CG ASP A 39 -3.522 -4.862 10.035 1.00 0.00 C ATOM 554 OD1 ASP A 39 -2.609 -5.715 10.056 1.00 0.00 O ATOM 555 OD2 ASP A 39 -4.651 -4.982 10.559 1.00 0.00 O ATOM 0 H ASP A 39 -1.554 -2.195 8.010 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.534 -4.650 7.588 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -2.348 -3.092 9.745 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -4.064 -2.867 9.469 1.00 0.00 H new ATOM 560 N ALA A 40 -4.895 -2.370 7.085 1.00 0.00 N ATOM 561 CA ALA A 40 -6.183 -2.123 6.461 1.00 0.00 C ATOM 562 C ALA A 40 -6.056 -2.311 4.948 1.00 0.00 C ATOM 563 O ALA A 40 -6.720 -3.168 4.367 1.00 0.00 O ATOM 564 CB ALA A 40 -6.672 -0.722 6.835 1.00 0.00 C ATOM 0 H ALA A 40 -4.454 -1.546 7.494 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.926 -2.834 6.821 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -7.639 -0.537 6.367 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.774 -0.649 7.918 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.952 0.019 6.487 1.00 0.00 H new ATOM 570 N ALA A 41 -5.199 -1.495 4.352 1.00 0.00 N ATOM 571 CA ALA A 41 -4.976 -1.561 2.918 1.00 0.00 C ATOM 572 C ALA A 41 -4.926 -3.026 2.480 1.00 0.00 C ATOM 573 O ALA A 41 -5.563 -3.407 1.499 1.00 0.00 O ATOM 574 CB ALA A 41 -3.695 -0.803 2.564 1.00 0.00 C ATOM 0 H ALA A 41 -4.651 -0.784 4.837 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.796 -1.084 2.381 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.528 -0.853 1.488 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -3.793 0.239 2.868 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -2.850 -1.254 3.083 1.00 0.00 H new ATOM 580 N VAL A 42 -4.164 -3.808 3.230 1.00 0.00 N ATOM 581 CA VAL A 42 -4.022 -5.223 2.932 1.00 0.00 C ATOM 582 C VAL A 42 -5.408 -5.869 2.876 1.00 0.00 C ATOM 583 O VAL A 42 -5.742 -6.546 1.905 1.00 0.00 O ATOM 584 CB VAL A 42 -3.096 -5.884 3.955 1.00 0.00 C ATOM 585 CG1 VAL A 42 -3.012 -7.394 3.724 1.00 0.00 C ATOM 586 CG2 VAL A 42 -1.705 -5.246 3.927 1.00 0.00 C ATOM 0 H VAL A 42 -3.638 -3.489 4.044 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.558 -5.363 1.956 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.520 -5.721 4.946 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.347 -7.839 4.465 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -4.006 -7.832 3.818 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.623 -7.588 2.724 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.066 -5.734 4.663 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.270 -5.364 2.934 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.786 -4.185 4.163 1.00 0.00 H new ATOM 596 N GLU A 43 -6.177 -5.637 3.930 1.00 0.00 N ATOM 597 CA GLU A 43 -7.519 -6.188 4.012 1.00 0.00 C ATOM 598 C GLU A 43 -8.309 -5.854 2.746 1.00 0.00 C ATOM 599 O GLU A 43 -9.161 -6.631 2.318 1.00 0.00 O ATOM 600 CB GLU A 43 -8.244 -5.681 5.261 1.00 0.00 C ATOM 601 CG GLU A 43 -7.677 -6.329 6.525 1.00 0.00 C ATOM 602 CD GLU A 43 -8.498 -7.556 6.928 1.00 0.00 C ATOM 603 OE1 GLU A 43 -8.289 -8.612 6.293 1.00 0.00 O ATOM 604 OE2 GLU A 43 -9.315 -7.410 7.862 1.00 0.00 O ATOM 0 H GLU A 43 -5.896 -5.075 4.734 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.441 -7.272 4.092 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -8.146 -4.598 5.328 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.309 -5.900 5.182 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.641 -6.620 6.355 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.675 -5.605 7.340 1.00 0.00 H new ATOM 611 N LYS A 44 -7.998 -4.696 2.181 1.00 0.00 N ATOM 612 CA LYS A 44 -8.669 -4.250 0.972 1.00 0.00 C ATOM 613 C LYS A 44 -7.990 -4.881 -0.245 1.00 0.00 C ATOM 614 O LYS A 44 -8.613 -5.643 -0.983 1.00 0.00 O ATOM 615 CB LYS A 44 -8.723 -2.721 0.923 1.00 0.00 C ATOM 616 CG LYS A 44 -9.529 -2.163 2.097 1.00 0.00 C ATOM 617 CD LYS A 44 -10.426 -1.008 1.647 1.00 0.00 C ATOM 618 CE LYS A 44 -11.421 -0.627 2.745 1.00 0.00 C ATOM 619 NZ LYS A 44 -12.643 -1.457 2.647 1.00 0.00 N ATOM 0 H LYS A 44 -7.291 -4.054 2.538 1.00 0.00 H new ATOM 0 HA LYS A 44 -9.707 -4.583 0.967 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -7.711 -2.317 0.947 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -9.172 -2.399 -0.017 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -10.140 -2.954 2.532 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -8.850 -1.818 2.877 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -9.812 -0.144 1.392 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -10.966 -1.293 0.744 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -10.961 -0.761 3.724 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -11.682 0.428 2.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -13.308 -1.186 3.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -13.090 -1.309 1.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -12.391 -2.460 2.753 1.00 0.00 H new ATOM 633 N LEU A 45 -6.721 -4.540 -0.418 1.00 0.00 N ATOM 634 CA LEU A 45 -5.951 -5.063 -1.533 1.00 0.00 C ATOM 635 C LEU A 45 -6.294 -6.541 -1.735 1.00 0.00 C ATOM 636 O LEU A 45 -6.426 -7.001 -2.868 1.00 0.00 O ATOM 637 CB LEU A 45 -4.458 -4.801 -1.323 1.00 0.00 C ATOM 638 CG LEU A 45 -3.979 -3.378 -1.617 1.00 0.00 C ATOM 639 CD1 LEU A 45 -2.560 -3.158 -1.089 1.00 0.00 C ATOM 640 CD2 LEU A 45 -4.092 -3.059 -3.109 1.00 0.00 C ATOM 0 H LEU A 45 -6.207 -3.908 0.196 1.00 0.00 H new ATOM 0 HA LEU A 45 -6.215 -4.545 -2.455 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.209 -5.041 -0.289 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.896 -5.490 -1.954 1.00 0.00 H new ATOM 0 HG LEU A 45 -4.631 -2.682 -1.089 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.243 -2.139 -1.311 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.544 -3.316 -0.011 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.880 -3.862 -1.569 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.745 -2.042 -3.291 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.479 -3.758 -3.678 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.132 -3.149 -3.423 1.00 0.00 H new ATOM 652 N ARG A 46 -6.428 -7.242 -0.619 1.00 0.00 N ATOM 653 CA ARG A 46 -6.752 -8.658 -0.660 1.00 0.00 C ATOM 654 C ARG A 46 -8.076 -8.878 -1.394 1.00 0.00 C ATOM 655 O ARG A 46 -8.132 -9.622 -2.372 1.00 0.00 O ATOM 656 CB ARG A 46 -6.857 -9.239 0.752 1.00 0.00 C ATOM 657 CG ARG A 46 -5.473 -9.575 1.310 1.00 0.00 C ATOM 658 CD ARG A 46 -5.546 -10.753 2.284 1.00 0.00 C ATOM 659 NE ARG A 46 -4.892 -11.941 1.691 1.00 0.00 N ATOM 660 CZ ARG A 46 -4.870 -13.152 2.266 1.00 0.00 C ATOM 661 NH1 ARG A 46 -5.465 -13.341 3.451 1.00 0.00 N ATOM 662 NH2 ARG A 46 -4.253 -14.172 1.655 1.00 0.00 N ATOM 0 H ARG A 46 -6.318 -6.856 0.319 1.00 0.00 H new ATOM 0 HA ARG A 46 -5.949 -9.167 -1.192 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -7.354 -8.524 1.408 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -7.474 -10.137 0.735 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.796 -9.817 0.491 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.060 -8.703 1.818 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -5.059 -10.490 3.223 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -6.587 -10.979 2.517 1.00 0.00 H new ATOM 0 HE ARG A 46 -4.429 -11.832 0.789 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.935 -12.564 3.916 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -5.449 -14.262 3.889 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -3.800 -14.027 0.753 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -4.236 -15.093 2.092 1.00 0.00 H new ATOM 676 N GLN A 47 -9.110 -8.217 -0.894 1.00 0.00 N ATOM 677 CA GLN A 47 -10.430 -8.331 -1.491 1.00 0.00 C ATOM 678 C GLN A 47 -10.358 -8.066 -2.996 1.00 0.00 C ATOM 679 O GLN A 47 -10.744 -8.914 -3.799 1.00 0.00 O ATOM 680 CB GLN A 47 -11.422 -7.382 -0.815 1.00 0.00 C ATOM 681 CG GLN A 47 -12.323 -8.137 0.164 1.00 0.00 C ATOM 682 CD GLN A 47 -13.442 -8.872 -0.576 1.00 0.00 C ATOM 683 OE1 GLN A 47 -14.512 -8.340 -0.824 1.00 0.00 O ATOM 684 NE2 GLN A 47 -13.137 -10.122 -0.914 1.00 0.00 N ATOM 0 H GLN A 47 -9.060 -7.601 -0.083 1.00 0.00 H new ATOM 0 HA GLN A 47 -10.789 -9.349 -1.338 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -10.879 -6.599 -0.285 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -12.033 -6.890 -1.572 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -11.729 -8.851 0.734 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -12.754 -7.438 0.880 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -12.223 -10.506 -0.676 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -13.818 -10.696 -1.411 1.00 0.00 H new