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 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= -3.6! C(o=-3.6!,f=-5.5!) USER MOD Single : A 15 GLN : amide:sc= -0.055 K(o=-0.055,f=-0.73) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl 162:sc= -3.06! (180deg=-3.76!) USER MOD Single : A 23 ASN : amide:sc= -1.7 K(o=-1.7,f=0) USER MOD Single : A 27 ASN : amide:sc= -0.78 K(o=-0.78,f=-5!) USER MOD Single : A 29 GLN : amide:sc=-0.000837 X(o=-0.00084,f=-0.1) USER MOD Single : A 34 THR OG1 : rot -36:sc= -0.765 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 83 N PHE A 9 2.477 7.767 1.365 1.00 0.00 N ATOM 84 CA PHE A 9 2.396 6.352 1.683 1.00 0.00 C ATOM 85 C PHE A 9 3.636 5.606 1.185 1.00 0.00 C ATOM 86 O PHE A 9 3.544 4.776 0.282 1.00 0.00 O ATOM 87 CB PHE A 9 1.162 5.802 0.965 1.00 0.00 C ATOM 88 CG PHE A 9 -0.107 6.627 1.189 1.00 0.00 C ATOM 89 CD1 PHE A 9 -0.605 6.781 2.445 1.00 0.00 C ATOM 90 CD2 PHE A 9 -0.737 7.206 0.132 1.00 0.00 C ATOM 91 CE1 PHE A 9 -1.783 7.547 2.653 1.00 0.00 C ATOM 92 CE2 PHE A 9 -1.915 7.972 0.339 1.00 0.00 C ATOM 93 CZ PHE A 9 -2.413 8.126 1.595 1.00 0.00 C ATOM 0 HA PHE A 9 2.333 6.217 2.763 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.368 5.754 -0.104 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.983 4.781 1.302 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.105 6.321 3.284 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.341 7.083 -0.865 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.178 7.670 3.650 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.415 8.432 -0.501 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.309 8.708 1.753 1.00 0.00 H new ATOM 103 N GLN A 10 4.767 5.929 1.794 1.00 0.00 N ATOM 104 CA GLN A 10 6.023 5.300 1.424 1.00 0.00 C ATOM 105 C GLN A 10 6.193 3.974 2.168 1.00 0.00 C ATOM 106 O GLN A 10 6.073 2.905 1.572 1.00 0.00 O ATOM 107 CB GLN A 10 7.204 6.235 1.693 1.00 0.00 C ATOM 108 CG GLN A 10 8.486 5.439 1.946 1.00 0.00 C ATOM 109 CD GLN A 10 9.725 6.284 1.640 1.00 0.00 C ATOM 110 OE1 GLN A 10 10.100 6.492 0.498 1.00 0.00 O ATOM 111 NE2 GLN A 10 10.337 6.757 2.722 1.00 0.00 N ATOM 0 H GLN A 10 4.840 6.619 2.542 1.00 0.00 H new ATOM 0 HA GLN A 10 6.002 5.093 0.354 1.00 0.00 H new ATOM 0 HB2 GLN A 10 7.347 6.901 0.842 1.00 0.00 H new ATOM 0 HB3 GLN A 10 6.986 6.864 2.556 1.00 0.00 H new ATOM 0 HG2 GLN A 10 8.514 5.108 2.984 1.00 0.00 H new ATOM 0 HG3 GLN A 10 8.490 4.543 1.326 1.00 0.00 H new ATOM 0 HE21 GLN A 10 9.970 6.545 3.650 1.00 0.00 H new ATOM 0 HE22 GLN A 10 11.174 7.332 2.624 1.00 0.00 H new ATOM 120 N VAL A 11 6.468 4.088 3.459 1.00 0.00 N ATOM 121 CA VAL A 11 6.655 2.911 4.290 1.00 0.00 C ATOM 122 C VAL A 11 5.621 1.851 3.907 1.00 0.00 C ATOM 123 O VAL A 11 5.978 0.726 3.561 1.00 0.00 O ATOM 124 CB VAL A 11 6.593 3.299 5.769 1.00 0.00 C ATOM 125 CG1 VAL A 11 6.910 2.100 6.665 1.00 0.00 C ATOM 126 CG2 VAL A 11 7.531 4.471 6.068 1.00 0.00 C ATOM 0 H VAL A 11 6.566 4.977 3.950 1.00 0.00 H new ATOM 0 HA VAL A 11 7.641 2.479 4.122 1.00 0.00 H new ATOM 0 HB VAL A 11 5.575 3.620 5.989 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.859 2.404 7.711 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.185 1.307 6.482 1.00 0.00 H new ATOM 0 HG13 VAL A 11 7.912 1.734 6.442 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.468 4.727 7.126 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.555 4.189 5.823 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.239 5.333 5.468 1.00 0.00 H new ATOM 136 N GLN A 12 4.359 2.248 3.980 1.00 0.00 N ATOM 137 CA GLN A 12 3.270 1.346 3.645 1.00 0.00 C ATOM 138 C GLN A 12 3.491 0.739 2.258 1.00 0.00 C ATOM 139 O GLN A 12 3.264 -0.452 2.054 1.00 0.00 O ATOM 140 CB GLN A 12 1.921 2.064 3.721 1.00 0.00 C ATOM 141 CG GLN A 12 1.628 2.532 5.147 1.00 0.00 C ATOM 142 CD GLN A 12 1.427 4.048 5.196 1.00 0.00 C ATOM 143 OE1 GLN A 12 1.846 4.785 4.318 1.00 0.00 O ATOM 144 NE2 GLN A 12 0.765 4.472 6.269 1.00 0.00 N ATOM 0 H GLN A 12 4.066 3.182 4.266 1.00 0.00 H new ATOM 0 HA GLN A 12 3.256 0.537 4.376 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.922 2.920 3.047 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.129 1.395 3.384 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.736 2.031 5.522 1.00 0.00 H new ATOM 0 HG3 GLN A 12 2.451 2.249 5.803 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.442 3.802 6.967 1.00 0.00 H new ATOM 0 HE22 GLN A 12 0.581 5.467 6.394 1.00 0.00 H new ATOM 153 N LEU A 13 3.931 1.587 1.339 1.00 0.00 N ATOM 154 CA LEU A 13 4.185 1.149 -0.023 1.00 0.00 C ATOM 155 C LEU A 13 5.427 0.256 -0.043 1.00 0.00 C ATOM 156 O LEU A 13 5.578 -0.583 -0.930 1.00 0.00 O ATOM 157 CB LEU A 13 4.278 2.352 -0.963 1.00 0.00 C ATOM 158 CG LEU A 13 2.946 2.923 -1.456 1.00 0.00 C ATOM 159 CD1 LEU A 13 3.160 4.226 -2.229 1.00 0.00 C ATOM 160 CD2 LEU A 13 2.177 1.888 -2.278 1.00 0.00 C ATOM 0 H LEU A 13 4.118 2.575 1.511 1.00 0.00 H new ATOM 0 HA LEU A 13 3.354 0.548 -0.392 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.824 3.145 -0.453 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.871 2.065 -1.831 1.00 0.00 H new ATOM 0 HG LEU A 13 2.334 3.162 -0.586 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.198 4.610 -2.568 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.636 4.961 -1.579 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.799 4.037 -3.091 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.235 2.319 -2.616 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.773 1.594 -3.142 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.975 1.012 -1.662 1.00 0.00 H new ATOM 172 N GLU A 14 6.284 0.466 0.945 1.00 0.00 N ATOM 173 CA GLU A 14 7.508 -0.310 1.052 1.00 0.00 C ATOM 174 C GLU A 14 7.206 -1.704 1.607 1.00 0.00 C ATOM 175 O GLU A 14 7.551 -2.710 0.988 1.00 0.00 O ATOM 176 CB GLU A 14 8.542 0.412 1.918 1.00 0.00 C ATOM 177 CG GLU A 14 9.478 -0.586 2.602 1.00 0.00 C ATOM 178 CD GLU A 14 10.827 0.059 2.924 1.00 0.00 C ATOM 179 OE1 GLU A 14 11.613 0.237 1.969 1.00 0.00 O ATOM 180 OE2 GLU A 14 11.042 0.360 4.118 1.00 0.00 O ATOM 0 H GLU A 14 6.155 1.163 1.679 1.00 0.00 H new ATOM 0 HA GLU A 14 7.932 -0.421 0.054 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.123 1.097 1.301 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.034 1.014 2.671 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.017 -0.952 3.520 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.629 -1.450 1.955 1.00 0.00 H new ATOM 187 N GLN A 15 6.565 -1.718 2.766 1.00 0.00 N ATOM 188 CA GLN A 15 6.213 -2.972 3.411 1.00 0.00 C ATOM 189 C GLN A 15 5.362 -3.830 2.473 1.00 0.00 C ATOM 190 O GLN A 15 5.577 -5.036 2.363 1.00 0.00 O ATOM 191 CB GLN A 15 5.489 -2.723 4.735 1.00 0.00 C ATOM 192 CG GLN A 15 6.487 -2.492 5.872 1.00 0.00 C ATOM 193 CD GLN A 15 5.827 -2.711 7.235 1.00 0.00 C ATOM 194 OE1 GLN A 15 5.044 -3.624 7.434 1.00 0.00 O ATOM 195 NE2 GLN A 15 6.186 -1.823 8.158 1.00 0.00 N ATOM 0 H GLN A 15 6.280 -0.881 3.275 1.00 0.00 H new ATOM 0 HA GLN A 15 7.132 -3.514 3.634 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.835 -1.856 4.639 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.854 -3.576 4.972 1.00 0.00 H new ATOM 0 HG2 GLN A 15 7.333 -3.170 5.761 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.881 -1.477 5.814 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.847 -1.083 7.924 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.800 -1.882 9.100 1.00 0.00 H new ATOM 204 N LEU A 16 4.413 -3.175 1.822 1.00 0.00 N ATOM 205 CA LEU A 16 3.528 -3.863 0.897 1.00 0.00 C ATOM 206 C LEU A 16 4.356 -4.477 -0.233 1.00 0.00 C ATOM 207 O LEU A 16 4.262 -5.675 -0.497 1.00 0.00 O ATOM 208 CB LEU A 16 2.425 -2.921 0.410 1.00 0.00 C ATOM 209 CG LEU A 16 1.367 -2.535 1.445 1.00 0.00 C ATOM 210 CD1 LEU A 16 0.458 -1.426 0.912 1.00 0.00 C ATOM 211 CD2 LEU A 16 0.571 -3.760 1.899 1.00 0.00 C ATOM 0 H LEU A 16 4.237 -2.175 1.916 1.00 0.00 H new ATOM 0 HA LEU A 16 3.016 -4.684 1.399 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.892 -2.008 0.039 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.923 -3.389 -0.437 1.00 0.00 H new ATOM 0 HG LEU A 16 1.877 -2.139 2.323 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.285 -1.170 1.667 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.057 -0.545 0.679 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.046 -1.771 0.009 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.174 -3.457 2.635 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.072 -4.208 1.040 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.248 -4.488 2.346 1.00 0.00 H new ATOM 223 N ARG A 17 5.149 -3.628 -0.871 1.00 0.00 N ATOM 224 CA ARG A 17 5.993 -4.073 -1.967 1.00 0.00 C ATOM 225 C ARG A 17 6.594 -5.444 -1.652 1.00 0.00 C ATOM 226 O ARG A 17 6.697 -6.297 -2.532 1.00 0.00 O ATOM 227 CB ARG A 17 7.123 -3.076 -2.231 1.00 0.00 C ATOM 228 CG ARG A 17 7.812 -3.367 -3.566 1.00 0.00 C ATOM 229 CD ARG A 17 8.021 -2.081 -4.367 1.00 0.00 C ATOM 230 NE ARG A 17 9.456 -1.910 -4.684 1.00 0.00 N ATOM 231 CZ ARG A 17 10.375 -1.488 -3.805 1.00 0.00 C ATOM 232 NH1 ARG A 17 10.013 -1.191 -2.549 1.00 0.00 N ATOM 233 NH2 ARG A 17 11.655 -1.362 -4.181 1.00 0.00 N ATOM 0 H ARG A 17 5.225 -2.635 -0.650 1.00 0.00 H new ATOM 0 HA ARG A 17 5.370 -4.143 -2.858 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.724 -2.062 -2.238 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.853 -3.126 -1.423 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.774 -3.848 -3.386 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.209 -4.067 -4.145 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.439 -2.118 -5.288 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.662 -1.225 -3.796 1.00 0.00 H new ATOM 0 HE ARG A 17 9.765 -2.127 -5.631 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.039 -1.286 -2.263 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.712 -0.870 -1.879 1.00 0.00 H new ATOM 0 HH21 ARG A 17 11.930 -1.587 -5.137 1.00 0.00 H new ATOM 0 HH22 ARG A 17 12.354 -1.041 -3.511 1.00 0.00 H new ATOM 247 N SER A 18 6.976 -5.612 -0.395 1.00 0.00 N ATOM 248 CA SER A 18 7.565 -6.865 0.047 1.00 0.00 C ATOM 249 C SER A 18 6.522 -7.983 -0.014 1.00 0.00 C ATOM 250 O SER A 18 6.798 -9.066 -0.529 1.00 0.00 O ATOM 251 CB SER A 18 8.126 -6.740 1.465 1.00 0.00 C ATOM 252 OG SER A 18 9.492 -7.139 1.536 1.00 0.00 O ATOM 0 H SER A 18 6.889 -4.902 0.332 1.00 0.00 H new ATOM 0 HA SER A 18 8.391 -7.109 -0.621 1.00 0.00 H new ATOM 0 HB2 SER A 18 8.032 -5.708 1.802 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.534 -7.353 2.145 1.00 0.00 H new ATOM 0 HG SER A 18 9.813 -7.043 2.457 1.00 0.00 H new ATOM 258 N MET A 19 5.347 -7.682 0.518 1.00 0.00 N ATOM 259 CA MET A 19 4.262 -8.649 0.530 1.00 0.00 C ATOM 260 C MET A 19 3.997 -9.194 -0.874 1.00 0.00 C ATOM 261 O MET A 19 3.416 -10.267 -1.029 1.00 0.00 O ATOM 262 CB MET A 19 2.993 -7.985 1.068 1.00 0.00 C ATOM 263 CG MET A 19 2.962 -8.019 2.598 1.00 0.00 C ATOM 264 SD MET A 19 1.562 -8.973 3.159 1.00 0.00 S ATOM 265 CE MET A 19 0.569 -7.674 3.875 1.00 0.00 C ATOM 0 H MET A 19 5.122 -6.783 0.944 1.00 0.00 H new ATOM 0 HA MET A 19 4.549 -9.481 1.173 1.00 0.00 H new ATOM 0 HB2 MET A 19 2.944 -6.952 0.723 1.00 0.00 H new ATOM 0 HB3 MET A 19 2.115 -8.495 0.672 1.00 0.00 H new ATOM 0 HG2 MET A 19 3.886 -8.455 2.979 1.00 0.00 H new ATOM 0 HG3 MET A 19 2.902 -7.004 2.991 1.00 0.00 H new ATOM 0 HE1 MET A 19 -0.459 -8.020 3.984 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.968 -7.408 4.854 1.00 0.00 H new ATOM 0 HE3 MET A 19 0.591 -6.799 3.225 1.00 0.00 H new ATOM 275 N GLY A 20 4.436 -8.429 -1.864 1.00 0.00 N ATOM 276 CA GLY A 20 4.254 -8.822 -3.251 1.00 0.00 C ATOM 277 C GLY A 20 3.214 -7.935 -3.939 1.00 0.00 C ATOM 278 O GLY A 20 2.562 -8.362 -4.890 1.00 0.00 O ATOM 0 H GLY A 20 4.917 -7.539 -1.732 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.204 -8.752 -3.780 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.938 -9.864 -3.299 1.00 0.00 H new ATOM 282 N PHE A 21 3.092 -6.718 -3.432 1.00 0.00 N ATOM 283 CA PHE A 21 2.143 -5.768 -3.986 1.00 0.00 C ATOM 284 C PHE A 21 2.841 -4.775 -4.918 1.00 0.00 C ATOM 285 O PHE A 21 3.076 -3.627 -4.545 1.00 0.00 O ATOM 286 CB PHE A 21 1.536 -5.002 -2.808 1.00 0.00 C ATOM 287 CG PHE A 21 0.484 -5.793 -2.028 1.00 0.00 C ATOM 288 CD1 PHE A 21 -0.667 -6.181 -2.640 1.00 0.00 C ATOM 289 CD2 PHE A 21 0.699 -6.107 -0.722 1.00 0.00 C ATOM 290 CE1 PHE A 21 -1.644 -6.914 -1.916 1.00 0.00 C ATOM 291 CE2 PHE A 21 -0.278 -6.841 0.002 1.00 0.00 C ATOM 292 CZ PHE A 21 -1.428 -7.229 -0.610 1.00 0.00 C ATOM 0 H PHE A 21 3.635 -6.367 -2.643 1.00 0.00 H new ATOM 0 HA PHE A 21 1.384 -6.296 -4.563 1.00 0.00 H new ATOM 0 HB2 PHE A 21 2.335 -4.710 -2.127 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.083 -4.083 -3.180 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.838 -5.932 -3.677 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.613 -5.798 -0.236 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.558 -7.221 -2.402 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.107 -7.091 1.039 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.171 -7.788 -0.059 1.00 0.00 H new ATOM 302 N LEU A 22 3.152 -5.254 -6.114 1.00 0.00 N ATOM 303 CA LEU A 22 3.818 -4.424 -7.102 1.00 0.00 C ATOM 304 C LEU A 22 2.769 -3.644 -7.897 1.00 0.00 C ATOM 305 O LEU A 22 2.788 -3.648 -9.127 1.00 0.00 O ATOM 306 CB LEU A 22 4.747 -5.270 -7.975 1.00 0.00 C ATOM 307 CG LEU A 22 5.349 -6.509 -7.308 1.00 0.00 C ATOM 308 CD1 LEU A 22 5.645 -6.248 -5.830 1.00 0.00 C ATOM 309 CD2 LEU A 22 4.448 -7.730 -7.505 1.00 0.00 C ATOM 0 H LEU A 22 2.955 -6.207 -6.420 1.00 0.00 H new ATOM 0 HA LEU A 22 4.459 -3.690 -6.613 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.193 -5.590 -8.857 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.563 -4.636 -8.323 1.00 0.00 H new ATOM 0 HG LEU A 22 6.300 -6.729 -7.792 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.072 -7.145 -5.381 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.354 -5.425 -5.741 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.721 -5.989 -5.314 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.899 -8.597 -7.021 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.470 -7.536 -7.064 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.332 -7.928 -8.570 1.00 0.00 H new ATOM 321 N ASN A 23 1.879 -2.994 -7.163 1.00 0.00 N ATOM 322 CA ASN A 23 0.824 -2.211 -7.784 1.00 0.00 C ATOM 323 C ASN A 23 0.529 -0.984 -6.919 1.00 0.00 C ATOM 324 O ASN A 23 -0.621 -0.737 -6.557 1.00 0.00 O ATOM 325 CB ASN A 23 -0.466 -3.024 -7.907 1.00 0.00 C ATOM 326 CG ASN A 23 -1.174 -2.733 -9.231 1.00 0.00 C ATOM 327 OD1 ASN A 23 -0.843 -3.273 -10.274 1.00 0.00 O ATOM 328 ND2 ASN A 23 -2.163 -1.850 -9.133 1.00 0.00 N ATOM 0 H ASN A 23 1.866 -2.993 -6.143 1.00 0.00 H new ATOM 0 HA ASN A 23 1.162 -1.919 -8.778 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.237 -4.088 -7.839 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -1.130 -2.787 -7.076 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.696 -1.587 -9.962 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -2.389 -1.435 -8.229 1.00 0.00 H new ATOM 335 N ARG A 24 1.586 -0.247 -6.612 1.00 0.00 N ATOM 336 CA ARG A 24 1.455 0.948 -5.796 1.00 0.00 C ATOM 337 C ARG A 24 0.167 1.694 -6.151 1.00 0.00 C ATOM 338 O ARG A 24 -0.601 2.070 -5.267 1.00 0.00 O ATOM 339 CB ARG A 24 2.649 1.884 -5.994 1.00 0.00 C ATOM 340 CG ARG A 24 3.968 1.148 -5.754 1.00 0.00 C ATOM 341 CD ARG A 24 5.043 2.105 -5.236 1.00 0.00 C ATOM 342 NE ARG A 24 6.082 2.308 -6.270 1.00 0.00 N ATOM 343 CZ ARG A 24 5.948 3.135 -7.316 1.00 0.00 C ATOM 344 NH1 ARG A 24 4.820 3.840 -7.473 1.00 0.00 N ATOM 345 NH2 ARG A 24 6.943 3.256 -8.206 1.00 0.00 N ATOM 0 H ARG A 24 2.538 -0.455 -6.914 1.00 0.00 H new ATOM 0 HA ARG A 24 1.422 0.635 -4.752 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.634 2.290 -7.006 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.570 2.729 -5.310 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.814 0.344 -5.034 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.304 0.685 -6.682 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.592 3.061 -4.969 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.494 1.701 -4.330 1.00 0.00 H new ATOM 0 HE ARG A 24 6.954 1.786 -6.181 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.062 3.748 -6.796 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.719 4.469 -8.269 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.802 2.719 -8.087 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.841 3.885 -9.002 1.00 0.00 H new ATOM 359 N GLU A 25 -0.031 1.885 -7.447 1.00 0.00 N ATOM 360 CA GLU A 25 -1.213 2.578 -7.930 1.00 0.00 C ATOM 361 C GLU A 25 -2.436 2.183 -7.100 1.00 0.00 C ATOM 362 O GLU A 25 -3.173 3.046 -6.624 1.00 0.00 O ATOM 363 CB GLU A 25 -1.445 2.298 -9.416 1.00 0.00 C ATOM 364 CG GLU A 25 -1.845 3.574 -10.159 1.00 0.00 C ATOM 365 CD GLU A 25 -2.921 3.284 -11.207 1.00 0.00 C ATOM 366 OE1 GLU A 25 -2.607 2.521 -12.147 1.00 0.00 O ATOM 367 OE2 GLU A 25 -4.033 3.831 -11.046 1.00 0.00 O ATOM 0 H GLU A 25 0.608 1.572 -8.178 1.00 0.00 H new ATOM 0 HA GLU A 25 -1.053 3.650 -7.817 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.538 1.885 -9.858 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -2.226 1.546 -9.530 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -2.215 4.312 -9.448 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.969 4.007 -10.642 1.00 0.00 H new ATOM 374 N ALA A 26 -2.615 0.879 -6.952 1.00 0.00 N ATOM 375 CA ALA A 26 -3.736 0.359 -6.188 1.00 0.00 C ATOM 376 C ALA A 26 -3.489 0.603 -4.698 1.00 0.00 C ATOM 377 O ALA A 26 -4.341 1.158 -4.006 1.00 0.00 O ATOM 378 CB ALA A 26 -3.931 -1.123 -6.512 1.00 0.00 C ATOM 0 H ALA A 26 -2.002 0.166 -7.348 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.657 0.875 -6.458 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.772 -1.513 -5.939 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.133 -1.239 -7.577 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.028 -1.674 -6.252 1.00 0.00 H new ATOM 384 N ASN A 27 -2.319 0.175 -4.247 1.00 0.00 N ATOM 385 CA ASN A 27 -1.949 0.339 -2.852 1.00 0.00 C ATOM 386 C ASN A 27 -2.285 1.763 -2.404 1.00 0.00 C ATOM 387 O ASN A 27 -2.867 1.962 -1.339 1.00 0.00 O ATOM 388 CB ASN A 27 -0.448 0.122 -2.651 1.00 0.00 C ATOM 389 CG ASN A 27 -0.028 -1.273 -3.119 1.00 0.00 C ATOM 390 OD1 ASN A 27 -0.837 -2.172 -3.277 1.00 0.00 O ATOM 391 ND2 ASN A 27 1.279 -1.402 -3.330 1.00 0.00 N ATOM 0 H ASN A 27 -1.615 -0.285 -4.824 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.501 -0.397 -2.268 1.00 0.00 H new ATOM 0 HB2 ASN A 27 0.110 0.878 -3.204 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -0.197 0.247 -1.598 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.659 -2.295 -3.644 1.00 0.00 H new ATOM 0 HD22 ASN A 27 1.901 -0.608 -3.178 1.00 0.00 H new ATOM 398 N LEU A 28 -1.903 2.718 -3.240 1.00 0.00 N ATOM 399 CA LEU A 28 -2.156 4.118 -2.944 1.00 0.00 C ATOM 400 C LEU A 28 -3.654 4.321 -2.705 1.00 0.00 C ATOM 401 O LEU A 28 -4.075 4.603 -1.585 1.00 0.00 O ATOM 402 CB LEU A 28 -1.582 5.011 -4.045 1.00 0.00 C ATOM 403 CG LEU A 28 -1.088 6.389 -3.602 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.441 6.451 -3.605 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.708 7.496 -4.457 1.00 0.00 C ATOM 0 H LEU A 28 -1.420 2.549 -4.122 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.644 4.413 -2.028 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.753 4.484 -4.517 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.347 5.150 -4.809 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.415 6.554 -2.575 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.766 7.441 -3.286 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.837 5.701 -2.920 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.811 6.254 -4.611 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.340 8.465 -4.120 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.434 7.346 -5.501 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.793 7.467 -4.359 1.00 0.00 H new ATOM 417 N GLN A 29 -4.417 4.169 -3.777 1.00 0.00 N ATOM 418 CA GLN A 29 -5.859 4.333 -3.699 1.00 0.00 C ATOM 419 C GLN A 29 -6.393 3.715 -2.405 1.00 0.00 C ATOM 420 O GLN A 29 -7.119 4.367 -1.655 1.00 0.00 O ATOM 421 CB GLN A 29 -6.547 3.724 -4.922 1.00 0.00 C ATOM 422 CG GLN A 29 -6.245 4.538 -6.182 1.00 0.00 C ATOM 423 CD GLN A 29 -7.296 5.629 -6.396 1.00 0.00 C ATOM 424 OE1 GLN A 29 -8.486 5.372 -6.481 1.00 0.00 O ATOM 425 NE2 GLN A 29 -6.793 6.857 -6.477 1.00 0.00 N ATOM 0 H GLN A 29 -4.064 3.934 -4.705 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.084 5.399 -3.690 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.210 2.696 -5.059 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.624 3.687 -4.758 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.257 4.991 -6.098 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.220 3.877 -7.049 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.787 7.002 -6.398 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -7.414 7.654 -6.619 1.00 0.00 H new ATOM 434 N ALA A 30 -6.014 2.465 -2.183 1.00 0.00 N ATOM 435 CA ALA A 30 -6.446 1.752 -0.993 1.00 0.00 C ATOM 436 C ALA A 30 -5.971 2.508 0.250 1.00 0.00 C ATOM 437 O ALA A 30 -6.773 2.845 1.120 1.00 0.00 O ATOM 438 CB ALA A 30 -5.919 0.317 -1.038 1.00 0.00 C ATOM 0 H ALA A 30 -5.412 1.928 -2.807 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.534 1.699 -0.952 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -6.243 -0.218 -0.145 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.308 -0.186 -1.923 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.830 0.330 -1.077 1.00 0.00 H new ATOM 444 N LEU A 31 -4.670 2.754 0.293 1.00 0.00 N ATOM 445 CA LEU A 31 -4.079 3.464 1.415 1.00 0.00 C ATOM 446 C LEU A 31 -4.839 4.772 1.642 1.00 0.00 C ATOM 447 O LEU A 31 -5.107 5.148 2.782 1.00 0.00 O ATOM 448 CB LEU A 31 -2.577 3.655 1.197 1.00 0.00 C ATOM 449 CG LEU A 31 -1.687 2.470 1.578 1.00 0.00 C ATOM 450 CD1 LEU A 31 -0.418 2.440 0.724 1.00 0.00 C ATOM 451 CD2 LEU A 31 -1.370 2.483 3.075 1.00 0.00 C ATOM 0 H LEU A 31 -4.008 2.474 -0.431 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.173 2.878 2.329 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -2.409 3.886 0.145 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -2.255 4.525 1.770 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.235 1.551 1.372 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.197 1.588 1.015 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.689 2.349 -0.328 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.144 3.362 0.875 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.736 1.631 3.320 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.850 3.407 3.329 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.298 2.421 3.644 1.00 0.00 H new ATOM 463 N ILE A 32 -5.164 5.430 0.539 1.00 0.00 N ATOM 464 CA ILE A 32 -5.888 6.688 0.603 1.00 0.00 C ATOM 465 C ILE A 32 -7.220 6.468 1.322 1.00 0.00 C ATOM 466 O ILE A 32 -7.589 7.243 2.203 1.00 0.00 O ATOM 467 CB ILE A 32 -6.036 7.293 -0.794 1.00 0.00 C ATOM 468 CG1 ILE A 32 -4.667 7.572 -1.419 1.00 0.00 C ATOM 469 CG2 ILE A 32 -6.915 8.545 -0.760 1.00 0.00 C ATOM 470 CD1 ILE A 32 -4.734 7.490 -2.945 1.00 0.00 C ATOM 0 H ILE A 32 -4.939 5.115 -0.405 1.00 0.00 H new ATOM 0 HA ILE A 32 -5.328 7.421 1.184 1.00 0.00 H new ATOM 0 HB ILE A 32 -6.538 6.564 -1.430 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -4.321 8.561 -1.119 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.939 6.853 -1.044 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -7.004 8.955 -1.766 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -7.905 8.284 -0.386 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -6.463 9.289 -0.104 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -3.748 7.692 -3.364 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -5.057 6.492 -3.242 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -5.445 8.227 -3.318 1.00 0.00 H new ATOM 482 N ALA A 33 -7.906 5.409 0.920 1.00 0.00 N ATOM 483 CA ALA A 33 -9.190 5.078 1.514 1.00 0.00 C ATOM 484 C ALA A 33 -9.007 4.850 3.016 1.00 0.00 C ATOM 485 O ALA A 33 -9.643 5.517 3.831 1.00 0.00 O ATOM 486 CB ALA A 33 -9.781 3.856 0.807 1.00 0.00 C ATOM 0 H ALA A 33 -7.597 4.768 0.189 1.00 0.00 H new ATOM 0 HA ALA A 33 -9.895 5.900 1.387 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -10.744 3.608 1.253 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -9.918 4.079 -0.251 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -9.103 3.010 0.915 1.00 0.00 H new ATOM 492 N THR A 34 -8.136 3.905 3.338 1.00 0.00 N ATOM 493 CA THR A 34 -7.862 3.581 4.727 1.00 0.00 C ATOM 494 C THR A 34 -7.403 4.828 5.485 1.00 0.00 C ATOM 495 O THR A 34 -7.869 5.092 6.593 1.00 0.00 O ATOM 496 CB THR A 34 -6.840 2.443 4.754 1.00 0.00 C ATOM 497 OG1 THR A 34 -5.679 3.004 4.149 1.00 0.00 O ATOM 498 CG2 THR A 34 -7.223 1.288 3.826 1.00 0.00 C ATOM 0 H THR A 34 -7.611 3.353 2.660 1.00 0.00 H new ATOM 0 HA THR A 34 -8.762 3.241 5.239 1.00 0.00 H new ATOM 0 HB THR A 34 -6.740 2.071 5.774 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.947 3.608 3.425 1.00 0.00 H new ATOM 0 HG21 THR A 34 -6.464 0.508 3.884 1.00 0.00 H new ATOM 0 HG22 THR A 34 -8.187 0.880 4.131 1.00 0.00 H new ATOM 0 HG23 THR A 34 -7.292 1.652 2.801 1.00 0.00 H new ATOM 506 N GLY A 35 -6.495 5.561 4.859 1.00 0.00 N ATOM 507 CA GLY A 35 -5.968 6.775 5.460 1.00 0.00 C ATOM 508 C GLY A 35 -4.501 6.597 5.857 1.00 0.00 C ATOM 509 O GLY A 35 -4.042 7.191 6.831 1.00 0.00 O ATOM 0 H GLY A 35 -6.110 5.338 3.941 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.061 7.603 4.757 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.557 7.036 6.339 1.00 0.00 H new ATOM 513 N GLY A 36 -3.807 5.777 5.082 1.00 0.00 N ATOM 514 CA GLY A 36 -2.401 5.514 5.341 1.00 0.00 C ATOM 515 C GLY A 36 -2.232 4.329 6.294 1.00 0.00 C ATOM 516 O GLY A 36 -1.518 4.427 7.291 1.00 0.00 O ATOM 0 H GLY A 36 -4.191 5.286 4.275 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -1.887 5.307 4.402 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.935 6.400 5.771 1.00 0.00 H new ATOM 520 N ASP A 37 -2.900 3.237 5.954 1.00 0.00 N ATOM 521 CA ASP A 37 -2.832 2.034 6.767 1.00 0.00 C ATOM 522 C ASP A 37 -2.372 0.862 5.898 1.00 0.00 C ATOM 523 O ASP A 37 -2.731 0.775 4.725 1.00 0.00 O ATOM 524 CB ASP A 37 -4.204 1.683 7.347 1.00 0.00 C ATOM 525 CG ASP A 37 -4.169 0.917 8.670 1.00 0.00 C ATOM 526 OD1 ASP A 37 -3.774 -0.269 8.630 1.00 0.00 O ATOM 527 OD2 ASP A 37 -4.539 1.533 9.693 1.00 0.00 O ATOM 0 H ASP A 37 -3.491 3.160 5.126 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.132 2.217 7.582 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.767 2.605 7.493 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -4.750 1.089 6.615 1.00 0.00 H new ATOM 532 N VAL A 38 -1.582 -0.011 6.508 1.00 0.00 N ATOM 533 CA VAL A 38 -1.069 -1.174 5.805 1.00 0.00 C ATOM 534 C VAL A 38 -2.035 -2.345 5.993 1.00 0.00 C ATOM 535 O VAL A 38 -2.568 -2.877 5.020 1.00 0.00 O ATOM 536 CB VAL A 38 0.351 -1.488 6.280 1.00 0.00 C ATOM 537 CG1 VAL A 38 0.803 -2.863 5.785 1.00 0.00 C ATOM 538 CG2 VAL A 38 1.330 -0.398 5.842 1.00 0.00 C ATOM 0 H VAL A 38 -1.285 0.065 7.481 1.00 0.00 H new ATOM 0 HA VAL A 38 -1.003 -0.976 4.735 1.00 0.00 H new ATOM 0 HB VAL A 38 0.342 -1.511 7.370 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.815 -3.061 6.137 1.00 0.00 H new ATOM 0 HG12 VAL A 38 0.129 -3.628 6.170 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.787 -2.881 4.695 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.332 -0.646 6.193 1.00 0.00 H new ATOM 0 HG22 VAL A 38 1.333 -0.328 4.754 1.00 0.00 H new ATOM 0 HG23 VAL A 38 1.024 0.558 6.266 1.00 0.00 H new ATOM 548 N ASP A 39 -2.231 -2.713 7.250 1.00 0.00 N ATOM 549 CA ASP A 39 -3.124 -3.812 7.578 1.00 0.00 C ATOM 550 C ASP A 39 -4.467 -3.599 6.876 1.00 0.00 C ATOM 551 O ASP A 39 -4.932 -4.468 6.141 1.00 0.00 O ATOM 552 CB ASP A 39 -3.383 -3.881 9.084 1.00 0.00 C ATOM 553 CG ASP A 39 -3.463 -5.295 9.662 1.00 0.00 C ATOM 554 OD1 ASP A 39 -2.901 -6.205 9.015 1.00 0.00 O ATOM 555 OD2 ASP A 39 -4.083 -5.434 10.739 1.00 0.00 O ATOM 0 H ASP A 39 -1.787 -2.270 8.054 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.652 -4.739 7.251 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -2.590 -3.338 9.599 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -4.317 -3.363 9.301 1.00 0.00 H new ATOM 560 N ALA A 40 -5.052 -2.437 7.129 1.00 0.00 N ATOM 561 CA ALA A 40 -6.333 -2.099 6.531 1.00 0.00 C ATOM 562 C ALA A 40 -6.224 -2.206 5.009 1.00 0.00 C ATOM 563 O ALA A 40 -7.095 -2.782 4.360 1.00 0.00 O ATOM 564 CB ALA A 40 -6.757 -0.701 6.989 1.00 0.00 C ATOM 0 H ALA A 40 -4.663 -1.718 7.739 1.00 0.00 H new ATOM 0 HA ALA A 40 -7.105 -2.797 6.856 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -7.718 -0.447 6.541 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.848 -0.686 8.075 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.008 0.027 6.678 1.00 0.00 H new ATOM 570 N ALA A 41 -5.147 -1.641 4.483 1.00 0.00 N ATOM 571 CA ALA A 41 -4.913 -1.666 3.050 1.00 0.00 C ATOM 572 C ALA A 41 -4.949 -3.114 2.556 1.00 0.00 C ATOM 573 O ALA A 41 -5.649 -3.428 1.594 1.00 0.00 O ATOM 574 CB ALA A 41 -3.583 -0.977 2.737 1.00 0.00 C ATOM 0 H ALA A 41 -4.427 -1.163 5.024 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.696 -1.119 2.525 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.408 -0.996 1.661 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -3.619 0.057 3.081 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -2.774 -1.500 3.246 1.00 0.00 H new ATOM 580 N VAL A 42 -4.187 -3.957 3.237 1.00 0.00 N ATOM 581 CA VAL A 42 -4.123 -5.364 2.880 1.00 0.00 C ATOM 582 C VAL A 42 -5.543 -5.922 2.767 1.00 0.00 C ATOM 583 O VAL A 42 -5.902 -6.515 1.751 1.00 0.00 O ATOM 584 CB VAL A 42 -3.262 -6.122 3.892 1.00 0.00 C ATOM 585 CG1 VAL A 42 -3.400 -7.634 3.705 1.00 0.00 C ATOM 586 CG2 VAL A 42 -1.797 -5.689 3.798 1.00 0.00 C ATOM 0 H VAL A 42 -3.608 -3.693 4.034 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.646 -5.490 1.908 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.621 -5.874 4.891 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.778 -8.149 4.437 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -4.441 -7.924 3.845 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.079 -7.907 2.700 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.206 -6.243 4.528 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.421 -5.894 2.796 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.719 -4.621 4.003 1.00 0.00 H new ATOM 596 N GLU A 43 -6.313 -5.712 3.825 1.00 0.00 N ATOM 597 CA GLU A 43 -7.686 -6.186 3.857 1.00 0.00 C ATOM 598 C GLU A 43 -8.423 -5.767 2.583 1.00 0.00 C ATOM 599 O GLU A 43 -9.308 -6.479 2.111 1.00 0.00 O ATOM 600 CB GLU A 43 -8.413 -5.677 5.103 1.00 0.00 C ATOM 601 CG GLU A 43 -7.832 -6.304 6.372 1.00 0.00 C ATOM 602 CD GLU A 43 -8.879 -7.158 7.090 1.00 0.00 C ATOM 603 OE1 GLU A 43 -8.947 -8.363 6.767 1.00 0.00 O ATOM 604 OE2 GLU A 43 -9.588 -6.585 7.946 1.00 0.00 O ATOM 0 H GLU A 43 -6.012 -5.220 4.666 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.672 -7.275 3.904 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -8.330 -4.592 5.159 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.475 -5.912 5.030 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.969 -6.919 6.116 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.477 -5.519 7.040 1.00 0.00 H new ATOM 611 N LYS A 44 -8.030 -4.614 2.062 1.00 0.00 N ATOM 612 CA LYS A 44 -8.641 -4.092 0.852 1.00 0.00 C ATOM 613 C LYS A 44 -7.951 -4.704 -0.368 1.00 0.00 C ATOM 614 O LYS A 44 -8.597 -5.345 -1.195 1.00 0.00 O ATOM 615 CB LYS A 44 -8.630 -2.562 0.863 1.00 0.00 C ATOM 616 CG LYS A 44 -9.541 -2.014 1.963 1.00 0.00 C ATOM 617 CD LYS A 44 -10.312 -0.786 1.476 1.00 0.00 C ATOM 618 CE LYS A 44 -11.273 -0.279 2.552 1.00 0.00 C ATOM 619 NZ LYS A 44 -12.669 -0.321 2.062 1.00 0.00 N ATOM 0 H LYS A 44 -7.295 -4.026 2.456 1.00 0.00 H new ATOM 0 HA LYS A 44 -9.691 -4.379 0.801 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -7.612 -2.203 1.017 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -8.957 -2.186 -0.106 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -10.242 -2.787 2.278 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -8.944 -1.750 2.836 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -9.611 0.005 1.208 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -10.870 -1.037 0.574 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -11.178 -0.890 3.450 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -11.010 0.741 2.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -13.308 0.027 2.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -12.759 0.281 1.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -12.922 -1.300 1.818 1.00 0.00 H new ATOM 633 N LEU A 45 -6.646 -4.484 -0.442 1.00 0.00 N ATOM 634 CA LEU A 45 -5.861 -5.006 -1.547 1.00 0.00 C ATOM 635 C LEU A 45 -6.238 -6.469 -1.789 1.00 0.00 C ATOM 636 O LEU A 45 -6.448 -6.879 -2.930 1.00 0.00 O ATOM 637 CB LEU A 45 -4.368 -4.790 -1.293 1.00 0.00 C ATOM 638 CG LEU A 45 -3.851 -3.365 -1.500 1.00 0.00 C ATOM 639 CD1 LEU A 45 -2.496 -3.168 -0.817 1.00 0.00 C ATOM 640 CD2 LEU A 45 -3.801 -3.011 -2.987 1.00 0.00 C ATOM 0 H LEU A 45 -6.113 -3.951 0.246 1.00 0.00 H new ATOM 0 HA LEU A 45 -6.087 -4.462 -2.464 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.147 -5.090 -0.269 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.808 -5.457 -1.948 1.00 0.00 H new ATOM 0 HG LEU A 45 -4.551 -2.676 -1.029 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.152 -2.147 -0.980 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.598 -3.350 0.253 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.772 -3.866 -1.237 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.430 -1.993 -3.106 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.135 -3.703 -3.503 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.802 -3.085 -3.412 1.00 0.00 H new ATOM 652 N ARG A 46 -6.312 -7.216 -0.698 1.00 0.00 N ATOM 653 CA ARG A 46 -6.661 -8.624 -0.777 1.00 0.00 C ATOM 654 C ARG A 46 -8.026 -8.797 -1.447 1.00 0.00 C ATOM 655 O ARG A 46 -8.154 -9.539 -2.420 1.00 0.00 O ATOM 656 CB ARG A 46 -6.699 -9.262 0.613 1.00 0.00 C ATOM 657 CG ARG A 46 -5.285 -9.470 1.159 1.00 0.00 C ATOM 658 CD ARG A 46 -5.295 -10.417 2.361 1.00 0.00 C ATOM 659 NE ARG A 46 -3.913 -10.831 2.692 1.00 0.00 N ATOM 660 CZ ARG A 46 -3.245 -11.799 2.050 1.00 0.00 C ATOM 661 NH1 ARG A 46 -3.827 -12.458 1.039 1.00 0.00 N ATOM 662 NH2 ARG A 46 -1.994 -12.106 2.418 1.00 0.00 N ATOM 0 H ARG A 46 -6.136 -6.873 0.246 1.00 0.00 H new ATOM 0 HA ARG A 46 -5.895 -9.121 -1.372 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -7.266 -8.626 1.293 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -7.218 -10.219 0.564 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.645 -9.877 0.376 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -4.859 -8.510 1.451 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -5.751 -9.923 3.219 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -5.902 -11.294 2.138 1.00 0.00 H new ATOM 0 HE ARG A 46 -3.440 -10.349 3.456 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -4.779 -12.223 0.758 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -3.318 -13.195 0.550 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -1.551 -11.603 3.187 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -1.485 -12.843 1.930 1.00 0.00 H new ATOM 676 N GLN A 47 -9.010 -8.099 -0.900 1.00 0.00 N ATOM 677 CA GLN A 47 -10.360 -8.166 -1.432 1.00 0.00 C ATOM 678 C GLN A 47 -10.340 -7.999 -2.953 1.00 0.00 C ATOM 679 O GLN A 47 -10.793 -8.879 -3.683 1.00 0.00 O ATOM 680 CB GLN A 47 -11.260 -7.116 -0.777 1.00 0.00 C ATOM 681 CG GLN A 47 -11.526 -7.459 0.689 1.00 0.00 C ATOM 682 CD GLN A 47 -12.920 -8.067 0.866 1.00 0.00 C ATOM 683 OE1 GLN A 47 -13.890 -7.386 1.155 1.00 0.00 O ATOM 684 NE2 GLN A 47 -12.964 -9.383 0.676 1.00 0.00 N ATOM 0 H GLN A 47 -8.899 -7.484 -0.094 1.00 0.00 H new ATOM 0 HA GLN A 47 -10.773 -9.147 -1.199 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -10.789 -6.135 -0.845 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -12.205 -7.054 -1.317 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -10.771 -8.161 1.045 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -11.438 -6.560 1.298 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -12.114 -9.892 0.436 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -13.848 -9.883 0.770 1.00 0.00 H new