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= -2.78! C(o=-2.8!,f=-4.9!) USER MOD Single : A 15 GLN : amide:sc= -1.28 K(o=-1.3,f=-4!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl 159:sc= -3.1! (180deg=-3.76!) USER MOD Single : A 23 ASN : amide:sc= -0.343 K(o=-0.34,f=-1.6) USER MOD Single : A 27 ASN : amide:sc= -0.362 K(o=-0.36,f=-2.4) USER MOD Single : A 29 GLN : amide:sc= -0.0101 X(o=-0.01,f=0) USER MOD Single : A 34 THR OG1 : rot -1:sc= 0.582 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 2.619 7.733 1.177 1.00 0.00 N ATOM 84 CA PHE A 9 2.494 6.317 1.481 1.00 0.00 C ATOM 85 C PHE A 9 3.730 5.546 1.017 1.00 0.00 C ATOM 86 O PHE A 9 3.646 4.717 0.112 1.00 0.00 O ATOM 87 CB PHE A 9 1.270 5.803 0.719 1.00 0.00 C ATOM 88 CG PHE A 9 0.017 6.661 0.902 1.00 0.00 C ATOM 89 CD1 PHE A 9 -0.546 6.789 2.133 1.00 0.00 C ATOM 90 CD2 PHE A 9 -0.533 7.298 -0.167 1.00 0.00 C ATOM 91 CE1 PHE A 9 -1.709 7.585 2.303 1.00 0.00 C ATOM 92 CE2 PHE A 9 -1.696 8.094 0.003 1.00 0.00 C ATOM 93 CZ PHE A 9 -2.260 8.221 1.234 1.00 0.00 C ATOM 0 HA PHE A 9 2.393 6.174 2.557 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.511 5.752 -0.343 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.052 4.786 1.046 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.108 6.285 2.982 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.085 7.198 -1.145 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.156 7.686 3.281 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.133 8.599 -0.846 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.145 8.827 1.363 1.00 0.00 H new ATOM 103 N GLN A 10 4.851 5.846 1.657 1.00 0.00 N ATOM 104 CA GLN A 10 6.103 5.191 1.321 1.00 0.00 C ATOM 105 C GLN A 10 6.251 3.890 2.113 1.00 0.00 C ATOM 106 O GLN A 10 6.126 2.801 1.554 1.00 0.00 O ATOM 107 CB GLN A 10 7.293 6.121 1.569 1.00 0.00 C ATOM 108 CG GLN A 10 8.565 5.321 1.854 1.00 0.00 C ATOM 109 CD GLN A 10 9.813 6.127 1.488 1.00 0.00 C ATOM 110 OE1 GLN A 10 10.108 6.372 0.330 1.00 0.00 O ATOM 111 NE2 GLN A 10 10.528 6.523 2.537 1.00 0.00 N ATOM 0 H GLN A 10 4.918 6.534 2.407 1.00 0.00 H new ATOM 0 HA GLN A 10 6.089 4.948 0.259 1.00 0.00 H new ATOM 0 HB2 GLN A 10 7.448 6.759 0.699 1.00 0.00 H new ATOM 0 HB3 GLN A 10 7.076 6.778 2.411 1.00 0.00 H new ATOM 0 HG2 GLN A 10 8.599 5.050 2.909 1.00 0.00 H new ATOM 0 HG3 GLN A 10 8.549 4.391 1.286 1.00 0.00 H new ATOM 0 HE21 GLN A 10 10.224 6.284 3.481 1.00 0.00 H new ATOM 0 HE22 GLN A 10 11.380 7.066 2.398 1.00 0.00 H new ATOM 120 N VAL A 11 6.515 4.046 3.402 1.00 0.00 N ATOM 121 CA VAL A 11 6.682 2.897 4.276 1.00 0.00 C ATOM 122 C VAL A 11 5.632 1.840 3.926 1.00 0.00 C ATOM 123 O VAL A 11 5.963 0.669 3.742 1.00 0.00 O ATOM 124 CB VAL A 11 6.620 3.339 5.739 1.00 0.00 C ATOM 125 CG1 VAL A 11 6.839 2.153 6.681 1.00 0.00 C ATOM 126 CG2 VAL A 11 7.630 4.455 6.018 1.00 0.00 C ATOM 0 H VAL A 11 6.617 4.951 3.862 1.00 0.00 H new ATOM 0 HA VAL A 11 7.662 2.444 4.129 1.00 0.00 H new ATOM 0 HB VAL A 11 5.622 3.735 5.927 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.790 2.495 7.715 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.065 1.405 6.510 1.00 0.00 H new ATOM 0 HG13 VAL A 11 7.818 1.713 6.491 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.565 4.751 7.065 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.637 4.096 5.804 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.408 5.313 5.384 1.00 0.00 H new ATOM 136 N GLN A 12 4.389 2.290 3.847 1.00 0.00 N ATOM 137 CA GLN A 12 3.289 1.397 3.523 1.00 0.00 C ATOM 138 C GLN A 12 3.517 0.749 2.156 1.00 0.00 C ATOM 139 O GLN A 12 3.315 -0.454 1.994 1.00 0.00 O ATOM 140 CB GLN A 12 1.951 2.139 3.562 1.00 0.00 C ATOM 141 CG GLN A 12 1.632 2.619 4.979 1.00 0.00 C ATOM 142 CD GLN A 12 1.527 4.144 5.030 1.00 0.00 C ATOM 143 OE1 GLN A 12 2.161 4.862 4.273 1.00 0.00 O ATOM 144 NE2 GLN A 12 0.695 4.598 5.963 1.00 0.00 N ATOM 0 H GLN A 12 4.119 3.261 4.002 1.00 0.00 H new ATOM 0 HA GLN A 12 3.252 0.609 4.275 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.984 2.992 2.884 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.156 1.482 3.209 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.695 2.175 5.315 1.00 0.00 H new ATOM 0 HG3 GLN A 12 2.409 2.281 5.665 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.195 3.942 6.564 1.00 0.00 H new ATOM 0 HE22 GLN A 12 0.557 5.602 6.078 1.00 0.00 H new ATOM 153 N LEU A 13 3.934 1.574 1.207 1.00 0.00 N ATOM 154 CA LEU A 13 4.192 1.096 -0.141 1.00 0.00 C ATOM 155 C LEU A 13 5.401 0.159 -0.123 1.00 0.00 C ATOM 156 O LEU A 13 5.528 -0.713 -0.981 1.00 0.00 O ATOM 157 CB LEU A 13 4.339 2.272 -1.108 1.00 0.00 C ATOM 158 CG LEU A 13 3.036 2.874 -1.637 1.00 0.00 C ATOM 159 CD1 LEU A 13 3.303 4.163 -2.415 1.00 0.00 C ATOM 160 CD2 LEU A 13 2.259 1.852 -2.469 1.00 0.00 C ATOM 0 H LEU A 13 4.100 2.571 1.345 1.00 0.00 H new ATOM 0 HA LEU A 13 3.345 0.516 -0.508 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.903 3.059 -0.608 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.936 1.944 -1.959 1.00 0.00 H new ATOM 0 HG LEU A 13 2.410 3.138 -0.784 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.360 4.570 -2.780 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.783 4.890 -1.760 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.957 3.949 -3.260 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.337 2.305 -2.833 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.867 1.535 -3.316 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.019 0.987 -1.851 1.00 0.00 H new ATOM 172 N GLU A 14 6.259 0.371 0.865 1.00 0.00 N ATOM 173 CA GLU A 14 7.454 -0.443 1.006 1.00 0.00 C ATOM 174 C GLU A 14 7.102 -1.800 1.619 1.00 0.00 C ATOM 175 O GLU A 14 7.398 -2.843 1.038 1.00 0.00 O ATOM 176 CB GLU A 14 8.513 0.278 1.841 1.00 0.00 C ATOM 177 CG GLU A 14 9.415 -0.724 2.566 1.00 0.00 C ATOM 178 CD GLU A 14 10.780 -0.107 2.877 1.00 0.00 C ATOM 179 OE1 GLU A 14 10.815 0.779 3.758 1.00 0.00 O ATOM 180 OE2 GLU A 14 11.758 -0.537 2.227 1.00 0.00 O ATOM 0 H GLU A 14 6.150 1.095 1.575 1.00 0.00 H new ATOM 0 HA GLU A 14 7.874 -0.612 0.015 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.117 0.916 1.196 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.027 0.928 2.569 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.938 -1.045 3.492 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.546 -1.613 1.950 1.00 0.00 H new ATOM 187 N GLN A 15 6.475 -1.742 2.785 1.00 0.00 N ATOM 188 CA GLN A 15 6.080 -2.954 3.483 1.00 0.00 C ATOM 189 C GLN A 15 5.175 -3.808 2.592 1.00 0.00 C ATOM 190 O GLN A 15 5.290 -5.033 2.579 1.00 0.00 O ATOM 191 CB GLN A 15 5.390 -2.623 4.808 1.00 0.00 C ATOM 192 CG GLN A 15 6.412 -2.214 5.870 1.00 0.00 C ATOM 193 CD GLN A 15 5.716 -1.679 7.124 1.00 0.00 C ATOM 194 OE1 GLN A 15 5.319 -0.527 7.201 1.00 0.00 O ATOM 195 NE2 GLN A 15 5.589 -2.576 8.097 1.00 0.00 N ATOM 0 H GLN A 15 6.231 -0.875 3.264 1.00 0.00 H new ATOM 0 HA GLN A 15 6.978 -3.528 3.712 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.674 -1.816 4.657 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.826 -3.489 5.155 1.00 0.00 H new ATOM 0 HG2 GLN A 15 7.032 -3.071 6.132 1.00 0.00 H new ATOM 0 HG3 GLN A 15 7.077 -1.451 5.465 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.944 -3.523 7.967 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.137 -2.317 8.974 1.00 0.00 H new ATOM 204 N LEU A 16 4.297 -3.129 1.870 1.00 0.00 N ATOM 205 CA LEU A 16 3.373 -3.810 0.980 1.00 0.00 C ATOM 206 C LEU A 16 4.160 -4.476 -0.151 1.00 0.00 C ATOM 207 O LEU A 16 4.012 -5.673 -0.394 1.00 0.00 O ATOM 208 CB LEU A 16 2.290 -2.846 0.491 1.00 0.00 C ATOM 209 CG LEU A 16 1.291 -2.369 1.546 1.00 0.00 C ATOM 210 CD1 LEU A 16 0.493 -1.165 1.041 1.00 0.00 C ATOM 211 CD2 LEU A 16 0.380 -3.513 1.995 1.00 0.00 C ATOM 0 H LEU A 16 4.206 -2.113 1.883 1.00 0.00 H new ATOM 0 HA LEU A 16 2.845 -4.602 1.512 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.778 -1.972 0.059 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.736 -3.331 -0.313 1.00 0.00 H new ATOM 0 HG LEU A 16 1.850 -2.040 2.422 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.210 -0.846 1.810 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.175 -0.347 0.811 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.056 -1.444 0.141 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.321 -3.147 2.745 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.174 -3.895 1.137 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.984 -4.313 2.423 1.00 0.00 H new ATOM 223 N ARG A 17 4.979 -3.672 -0.813 1.00 0.00 N ATOM 224 CA ARG A 17 5.789 -4.168 -1.912 1.00 0.00 C ATOM 225 C ARG A 17 6.358 -5.547 -1.572 1.00 0.00 C ATOM 226 O ARG A 17 6.347 -6.450 -2.407 1.00 0.00 O ATOM 227 CB ARG A 17 6.942 -3.211 -2.222 1.00 0.00 C ATOM 228 CG ARG A 17 7.588 -3.549 -3.567 1.00 0.00 C ATOM 229 CD ARG A 17 8.444 -2.386 -4.072 1.00 0.00 C ATOM 230 NE ARG A 17 9.030 -2.723 -5.389 1.00 0.00 N ATOM 231 CZ ARG A 17 9.919 -1.955 -6.034 1.00 0.00 C ATOM 232 NH1 ARG A 17 10.330 -0.803 -5.488 1.00 0.00 N ATOM 233 NH2 ARG A 17 10.398 -2.341 -7.225 1.00 0.00 N ATOM 0 H ARG A 17 5.099 -2.680 -0.609 1.00 0.00 H new ATOM 0 HA ARG A 17 5.147 -4.242 -2.790 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.574 -2.185 -2.239 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.690 -3.268 -1.431 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.205 -4.441 -3.464 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.814 -3.780 -4.299 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.836 -1.485 -4.155 1.00 0.00 H new ATOM 0 HD3 ARG A 17 9.237 -2.170 -3.356 1.00 0.00 H new ATOM 0 HE ARG A 17 8.739 -3.594 -5.833 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.966 -0.510 -4.581 1.00 0.00 H new ATOM 0 HH12 ARG A 17 11.007 -0.219 -5.979 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.086 -3.219 -7.640 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.075 -1.757 -7.716 1.00 0.00 H new ATOM 247 N SER A 18 6.840 -5.667 -0.343 1.00 0.00 N ATOM 248 CA SER A 18 7.412 -6.921 0.117 1.00 0.00 C ATOM 249 C SER A 18 6.342 -8.015 0.117 1.00 0.00 C ATOM 250 O SER A 18 6.570 -9.110 -0.396 1.00 0.00 O ATOM 251 CB SER A 18 8.016 -6.770 1.515 1.00 0.00 C ATOM 252 OG SER A 18 9.388 -7.152 1.547 1.00 0.00 O ATOM 0 H SER A 18 6.846 -4.917 0.348 1.00 0.00 H new ATOM 0 HA SER A 18 8.212 -7.204 -0.567 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.920 -5.734 1.842 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.453 -7.380 2.221 1.00 0.00 H new ATOM 0 HG SER A 18 9.738 -7.040 2.456 1.00 0.00 H new ATOM 258 N MET A 19 5.199 -7.680 0.696 1.00 0.00 N ATOM 259 CA MET A 19 4.093 -8.621 0.769 1.00 0.00 C ATOM 260 C MET A 19 3.753 -9.175 -0.616 1.00 0.00 C ATOM 261 O MET A 19 3.151 -10.241 -0.731 1.00 0.00 O ATOM 262 CB MET A 19 2.865 -7.922 1.355 1.00 0.00 C ATOM 263 CG MET A 19 2.907 -7.931 2.885 1.00 0.00 C ATOM 264 SD MET A 19 1.528 -8.865 3.527 1.00 0.00 S ATOM 265 CE MET A 19 0.604 -7.554 4.310 1.00 0.00 C ATOM 0 H MET A 19 5.014 -6.771 1.119 1.00 0.00 H new ATOM 0 HA MET A 19 4.389 -9.452 1.410 1.00 0.00 H new ATOM 0 HB2 MET A 19 2.821 -6.894 0.995 1.00 0.00 H new ATOM 0 HB3 MET A 19 1.959 -8.420 1.010 1.00 0.00 H new ATOM 0 HG2 MET A 19 3.845 -8.368 3.229 1.00 0.00 H new ATOM 0 HG3 MET A 19 2.873 -6.910 3.264 1.00 0.00 H new ATOM 0 HE1 MET A 19 -0.434 -7.863 4.432 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.036 -7.338 5.287 1.00 0.00 H new ATOM 0 HE3 MET A 19 0.645 -6.659 3.689 1.00 0.00 H new ATOM 275 N GLY A 20 4.154 -8.426 -1.633 1.00 0.00 N ATOM 276 CA GLY A 20 3.899 -8.829 -3.005 1.00 0.00 C ATOM 277 C GLY A 20 2.854 -7.922 -3.658 1.00 0.00 C ATOM 278 O GLY A 20 2.251 -8.288 -4.666 1.00 0.00 O ATOM 0 H GLY A 20 4.654 -7.542 -1.534 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.826 -8.792 -3.577 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.553 -9.862 -3.026 1.00 0.00 H new ATOM 282 N PHE A 21 2.671 -6.755 -3.057 1.00 0.00 N ATOM 283 CA PHE A 21 1.709 -5.793 -3.567 1.00 0.00 C ATOM 284 C PHE A 21 2.368 -4.831 -4.558 1.00 0.00 C ATOM 285 O PHE A 21 2.609 -3.669 -4.234 1.00 0.00 O ATOM 286 CB PHE A 21 1.195 -4.996 -2.366 1.00 0.00 C ATOM 287 CG PHE A 21 0.213 -5.767 -1.482 1.00 0.00 C ATOM 288 CD1 PHE A 21 -0.958 -6.224 -2.003 1.00 0.00 C ATOM 289 CD2 PHE A 21 0.510 -5.996 -0.175 1.00 0.00 C ATOM 290 CE1 PHE A 21 -1.869 -6.939 -1.183 1.00 0.00 C ATOM 291 CE2 PHE A 21 -0.401 -6.712 0.646 1.00 0.00 C ATOM 292 CZ PHE A 21 -1.571 -7.168 0.125 1.00 0.00 C ATOM 0 H PHE A 21 3.173 -6.454 -2.222 1.00 0.00 H new ATOM 0 HA PHE A 21 0.903 -6.312 -4.087 1.00 0.00 H new ATOM 0 HB2 PHE A 21 2.045 -4.683 -1.760 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.709 -4.089 -2.726 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -1.194 -6.042 -3.041 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.439 -5.633 0.239 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.798 -7.301 -1.597 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.164 -6.894 1.684 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.264 -7.712 0.749 1.00 0.00 H new ATOM 302 N LEU A 22 2.642 -5.351 -5.745 1.00 0.00 N ATOM 303 CA LEU A 22 3.269 -4.554 -6.785 1.00 0.00 C ATOM 304 C LEU A 22 2.191 -3.783 -7.550 1.00 0.00 C ATOM 305 O LEU A 22 2.137 -3.837 -8.778 1.00 0.00 O ATOM 306 CB LEU A 22 4.147 -5.432 -7.678 1.00 0.00 C ATOM 307 CG LEU A 22 4.980 -6.497 -6.961 1.00 0.00 C ATOM 308 CD1 LEU A 22 5.397 -6.020 -5.568 1.00 0.00 C ATOM 309 CD2 LEU A 22 4.237 -7.833 -6.911 1.00 0.00 C ATOM 0 H LEU A 22 2.441 -6.315 -6.010 1.00 0.00 H new ATOM 0 HA LEU A 22 3.940 -3.815 -6.346 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.507 -5.930 -8.407 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.824 -4.785 -8.237 1.00 0.00 H new ATOM 0 HG LEU A 22 5.894 -6.659 -7.533 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.988 -6.795 -5.080 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.993 -5.112 -5.658 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.508 -5.813 -4.973 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.851 -8.572 -6.396 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.296 -7.706 -6.375 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.033 -8.174 -7.926 1.00 0.00 H new ATOM 321 N ASN A 23 1.359 -3.083 -6.793 1.00 0.00 N ATOM 322 CA ASN A 23 0.285 -2.303 -7.384 1.00 0.00 C ATOM 323 C ASN A 23 0.212 -0.940 -6.693 1.00 0.00 C ATOM 324 O ASN A 23 -0.825 -0.575 -6.140 1.00 0.00 O ATOM 325 CB ASN A 23 -1.066 -2.998 -7.203 1.00 0.00 C ATOM 326 CG ASN A 23 -1.988 -2.721 -8.391 1.00 0.00 C ATOM 327 OD1 ASN A 23 -1.748 -1.846 -9.206 1.00 0.00 O ATOM 328 ND2 ASN A 23 -3.054 -3.515 -8.444 1.00 0.00 N ATOM 0 H ASN A 23 1.407 -3.040 -5.775 1.00 0.00 H new ATOM 0 HA ASN A 23 0.494 -2.194 -8.448 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.915 -4.072 -7.098 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -1.537 -2.651 -6.284 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -3.731 -3.411 -9.200 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -3.195 -4.228 -7.729 1.00 0.00 H new ATOM 335 N ARG A 24 1.325 -0.224 -6.747 1.00 0.00 N ATOM 336 CA ARG A 24 1.400 1.091 -6.134 1.00 0.00 C ATOM 337 C ARG A 24 0.088 1.851 -6.344 1.00 0.00 C ATOM 338 O ARG A 24 -0.587 2.208 -5.381 1.00 0.00 O ATOM 339 CB ARG A 24 2.553 1.908 -6.720 1.00 0.00 C ATOM 340 CG ARG A 24 3.450 2.464 -5.612 1.00 0.00 C ATOM 341 CD ARG A 24 4.928 2.258 -5.948 1.00 0.00 C ATOM 342 NE ARG A 24 5.623 3.564 -5.994 1.00 0.00 N ATOM 343 CZ ARG A 24 6.830 3.754 -6.545 1.00 0.00 C ATOM 344 NH1 ARG A 24 7.483 2.723 -7.098 1.00 0.00 N ATOM 345 NH2 ARG A 24 7.384 4.974 -6.541 1.00 0.00 N ATOM 0 H ARG A 24 2.183 -0.530 -7.206 1.00 0.00 H new ATOM 0 HA ARG A 24 1.575 0.949 -5.068 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.142 1.283 -7.390 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.155 2.729 -7.317 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.249 3.527 -5.476 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.216 1.972 -4.668 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.393 1.615 -5.201 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.024 1.752 -6.908 1.00 0.00 H new ATOM 0 HE ARG A 24 5.154 4.370 -5.580 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.062 1.794 -7.100 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.402 2.867 -7.517 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.887 5.758 -6.119 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.303 5.118 -6.960 1.00 0.00 H new ATOM 359 N GLU A 25 -0.233 2.074 -7.610 1.00 0.00 N ATOM 360 CA GLU A 25 -1.451 2.784 -7.959 1.00 0.00 C ATOM 361 C GLU A 25 -2.593 2.368 -7.029 1.00 0.00 C ATOM 362 O GLU A 25 -3.174 3.205 -6.341 1.00 0.00 O ATOM 363 CB GLU A 25 -1.823 2.547 -9.424 1.00 0.00 C ATOM 364 CG GLU A 25 -2.302 3.842 -10.085 1.00 0.00 C ATOM 365 CD GLU A 25 -1.575 4.083 -11.409 1.00 0.00 C ATOM 366 OE1 GLU A 25 -1.311 3.077 -12.103 1.00 0.00 O ATOM 367 OE2 GLU A 25 -1.300 5.268 -11.698 1.00 0.00 O ATOM 0 H GLU A 25 0.330 1.775 -8.407 1.00 0.00 H new ATOM 0 HA GLU A 25 -1.275 3.852 -7.831 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.960 2.157 -9.963 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -2.606 1.791 -9.486 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -3.376 3.789 -10.260 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -2.130 4.683 -9.413 1.00 0.00 H new ATOM 374 N ALA A 26 -2.880 1.075 -7.040 1.00 0.00 N ATOM 375 CA ALA A 26 -3.942 0.537 -6.206 1.00 0.00 C ATOM 376 C ALA A 26 -3.602 0.782 -4.734 1.00 0.00 C ATOM 377 O ALA A 26 -4.380 1.399 -4.008 1.00 0.00 O ATOM 378 CB ALA A 26 -4.137 -0.947 -6.521 1.00 0.00 C ATOM 0 H ALA A 26 -2.396 0.384 -7.613 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.886 1.040 -6.414 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.933 -1.350 -5.895 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.406 -1.064 -7.571 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.211 -1.486 -6.321 1.00 0.00 H new ATOM 384 N ASN A 27 -2.440 0.285 -4.338 1.00 0.00 N ATOM 385 CA ASN A 27 -1.987 0.441 -2.966 1.00 0.00 C ATOM 386 C ASN A 27 -2.282 1.867 -2.496 1.00 0.00 C ATOM 387 O ASN A 27 -2.862 2.066 -1.431 1.00 0.00 O ATOM 388 CB ASN A 27 -0.479 0.208 -2.854 1.00 0.00 C ATOM 389 CG ASN A 27 -0.096 -1.172 -3.392 1.00 0.00 C ATOM 390 OD1 ASN A 27 -0.902 -2.084 -3.464 1.00 0.00 O ATOM 391 ND2 ASN A 27 1.177 -1.273 -3.765 1.00 0.00 N ATOM 0 H ASN A 27 -1.798 -0.226 -4.943 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.511 -0.291 -2.352 1.00 0.00 H new ATOM 0 HB2 ASN A 27 0.054 0.980 -3.410 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -0.170 0.295 -1.812 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.531 -2.154 -4.138 1.00 0.00 H new ATOM 0 HD22 ASN A 27 1.799 -0.469 -3.678 1.00 0.00 H new ATOM 398 N LEU A 28 -1.867 2.823 -3.315 1.00 0.00 N ATOM 399 CA LEU A 28 -2.079 4.225 -2.996 1.00 0.00 C ATOM 400 C LEU A 28 -3.558 4.453 -2.678 1.00 0.00 C ATOM 401 O LEU A 28 -3.919 4.691 -1.526 1.00 0.00 O ATOM 402 CB LEU A 28 -1.548 5.116 -4.121 1.00 0.00 C ATOM 403 CG LEU A 28 -1.033 6.494 -3.698 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.496 6.522 -3.668 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.609 7.593 -4.594 1.00 0.00 C ATOM 0 H LEU A 28 -1.385 2.654 -4.198 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.514 4.503 -2.106 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.740 4.587 -4.626 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.343 5.256 -4.853 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.379 6.691 -2.683 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.836 7.512 -3.365 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.860 5.780 -2.957 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.884 6.294 -4.661 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.227 8.562 -4.272 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.314 7.412 -5.628 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.697 7.589 -4.521 1.00 0.00 H new ATOM 417 N GLN A 29 -4.374 4.373 -3.718 1.00 0.00 N ATOM 418 CA GLN A 29 -5.806 4.567 -3.564 1.00 0.00 C ATOM 419 C GLN A 29 -6.301 3.877 -2.291 1.00 0.00 C ATOM 420 O GLN A 29 -6.934 4.507 -1.445 1.00 0.00 O ATOM 421 CB GLN A 29 -6.564 4.061 -4.792 1.00 0.00 C ATOM 422 CG GLN A 29 -6.329 4.975 -5.997 1.00 0.00 C ATOM 423 CD GLN A 29 -7.553 5.853 -6.266 1.00 0.00 C ATOM 424 OE1 GLN A 29 -8.585 5.398 -6.732 1.00 0.00 O ATOM 425 NE2 GLN A 29 -7.381 7.133 -5.948 1.00 0.00 N ATOM 0 H GLN A 29 -4.071 4.176 -4.672 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.000 5.636 -3.474 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.241 3.048 -5.031 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.630 4.012 -4.571 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.458 5.605 -5.816 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.109 4.372 -6.878 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -6.491 7.447 -5.562 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -8.139 7.800 -6.090 1.00 0.00 H new ATOM 434 N ALA A 30 -5.993 2.592 -2.196 1.00 0.00 N ATOM 435 CA ALA A 30 -6.399 1.809 -1.041 1.00 0.00 C ATOM 436 C ALA A 30 -5.922 2.506 0.235 1.00 0.00 C ATOM 437 O ALA A 30 -6.704 2.717 1.161 1.00 0.00 O ATOM 438 CB ALA A 30 -5.850 0.387 -1.169 1.00 0.00 C ATOM 0 H ALA A 30 -5.467 2.073 -2.900 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.485 1.735 -0.990 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -6.155 -0.200 -0.303 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.242 -0.074 -2.076 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.762 0.420 -1.220 1.00 0.00 H new ATOM 444 N LEU A 31 -4.641 2.844 0.243 1.00 0.00 N ATOM 445 CA LEU A 31 -4.051 3.513 1.390 1.00 0.00 C ATOM 446 C LEU A 31 -4.825 4.801 1.678 1.00 0.00 C ATOM 447 O LEU A 31 -5.224 5.049 2.815 1.00 0.00 O ATOM 448 CB LEU A 31 -2.553 3.732 1.170 1.00 0.00 C ATOM 449 CG LEU A 31 -1.648 2.535 1.473 1.00 0.00 C ATOM 450 CD1 LEU A 31 -0.373 2.585 0.630 1.00 0.00 C ATOM 451 CD2 LEU A 31 -1.343 2.444 2.969 1.00 0.00 C ATOM 0 H LEU A 31 -3.995 2.667 -0.526 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.131 2.887 2.279 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -2.398 4.026 0.132 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -2.234 4.570 1.790 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.181 1.625 1.197 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.252 1.724 0.865 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.635 2.566 -0.428 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.174 3.501 0.852 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.699 1.585 3.157 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.839 3.354 3.294 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.274 2.327 3.524 1.00 0.00 H new ATOM 463 N ILE A 32 -5.014 5.587 0.629 1.00 0.00 N ATOM 464 CA ILE A 32 -5.733 6.844 0.755 1.00 0.00 C ATOM 465 C ILE A 32 -7.063 6.595 1.469 1.00 0.00 C ATOM 466 O ILE A 32 -7.473 7.385 2.318 1.00 0.00 O ATOM 467 CB ILE A 32 -5.885 7.514 -0.612 1.00 0.00 C ATOM 468 CG1 ILE A 32 -4.517 7.808 -1.233 1.00 0.00 C ATOM 469 CG2 ILE A 32 -6.752 8.770 -0.514 1.00 0.00 C ATOM 470 CD1 ILE A 32 -4.569 7.685 -2.757 1.00 0.00 C ATOM 0 H ILE A 32 -4.682 5.378 -0.313 1.00 0.00 H new ATOM 0 HA ILE A 32 -5.168 7.547 1.367 1.00 0.00 H new ATOM 0 HB ILE A 32 -6.399 6.820 -1.277 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -4.196 8.812 -0.956 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.776 7.116 -0.834 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -6.844 9.227 -1.500 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -7.742 8.501 -0.145 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -6.289 9.479 0.173 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -3.584 7.899 -3.173 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -4.866 6.673 -3.030 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -5.293 8.396 -3.155 1.00 0.00 H new ATOM 482 N ALA A 33 -7.702 5.495 1.097 1.00 0.00 N ATOM 483 CA ALA A 33 -8.977 5.133 1.691 1.00 0.00 C ATOM 484 C ALA A 33 -8.779 4.851 3.182 1.00 0.00 C ATOM 485 O ALA A 33 -9.595 5.256 4.008 1.00 0.00 O ATOM 486 CB ALA A 33 -9.567 3.935 0.945 1.00 0.00 C ATOM 0 H ALA A 33 -7.360 4.843 0.391 1.00 0.00 H new ATOM 0 HA ALA A 33 -9.688 5.954 1.602 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -10.524 3.664 1.391 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -9.716 4.196 -0.103 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -8.882 3.090 1.014 1.00 0.00 H new ATOM 492 N THR A 34 -7.689 4.158 3.481 1.00 0.00 N ATOM 493 CA THR A 34 -7.373 3.817 4.857 1.00 0.00 C ATOM 494 C THR A 34 -6.479 4.891 5.481 1.00 0.00 C ATOM 495 O THR A 34 -5.602 4.582 6.286 1.00 0.00 O ATOM 496 CB THR A 34 -6.744 2.423 4.866 1.00 0.00 C ATOM 497 OG1 THR A 34 -5.537 2.581 4.125 1.00 0.00 O ATOM 498 CG2 THR A 34 -7.552 1.411 4.051 1.00 0.00 C ATOM 0 H THR A 34 -7.014 3.824 2.793 1.00 0.00 H new ATOM 0 HA THR A 34 -8.271 3.788 5.473 1.00 0.00 H new ATOM 0 HB THR A 34 -6.654 2.072 5.894 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.463 3.507 3.814 1.00 0.00 H new ATOM 0 HG21 THR A 34 -7.062 0.438 4.090 1.00 0.00 H new ATOM 0 HG22 THR A 34 -8.556 1.329 4.466 1.00 0.00 H new ATOM 0 HG23 THR A 34 -7.614 1.744 3.015 1.00 0.00 H new ATOM 506 N GLY A 35 -6.733 6.130 5.086 1.00 0.00 N ATOM 507 CA GLY A 35 -5.962 7.251 5.596 1.00 0.00 C ATOM 508 C GLY A 35 -4.477 6.897 5.691 1.00 0.00 C ATOM 509 O GLY A 35 -3.757 7.444 6.524 1.00 0.00 O ATOM 0 H GLY A 35 -7.462 6.382 4.419 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.093 8.114 4.943 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.335 7.536 6.580 1.00 0.00 H new ATOM 513 N GLY A 36 -4.062 5.984 4.825 1.00 0.00 N ATOM 514 CA GLY A 36 -2.676 5.551 4.800 1.00 0.00 C ATOM 515 C GLY A 36 -2.432 4.433 5.817 1.00 0.00 C ATOM 516 O GLY A 36 -1.672 4.609 6.767 1.00 0.00 O ATOM 0 H GLY A 36 -4.662 5.532 4.135 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.419 5.201 3.800 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -2.023 6.396 5.019 1.00 0.00 H new ATOM 520 N ASP A 37 -3.093 3.309 5.582 1.00 0.00 N ATOM 521 CA ASP A 37 -2.958 2.163 6.465 1.00 0.00 C ATOM 522 C ASP A 37 -2.574 0.932 5.642 1.00 0.00 C ATOM 523 O ASP A 37 -3.014 0.780 4.504 1.00 0.00 O ATOM 524 CB ASP A 37 -4.276 1.861 7.181 1.00 0.00 C ATOM 525 CG ASP A 37 -4.130 1.194 8.550 1.00 0.00 C ATOM 526 OD1 ASP A 37 -3.050 1.369 9.155 1.00 0.00 O ATOM 527 OD2 ASP A 37 -5.102 0.524 8.961 1.00 0.00 O ATOM 0 H ASP A 37 -3.724 3.168 4.793 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.191 2.396 7.204 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.827 2.793 7.305 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -4.880 1.217 6.542 1.00 0.00 H new ATOM 532 N VAL A 38 -1.757 0.085 6.250 1.00 0.00 N ATOM 533 CA VAL A 38 -1.308 -1.128 5.587 1.00 0.00 C ATOM 534 C VAL A 38 -2.277 -2.268 5.910 1.00 0.00 C ATOM 535 O VAL A 38 -2.894 -2.836 5.010 1.00 0.00 O ATOM 536 CB VAL A 38 0.136 -1.439 5.986 1.00 0.00 C ATOM 537 CG1 VAL A 38 0.530 -2.854 5.558 1.00 0.00 C ATOM 538 CG2 VAL A 38 1.100 -0.402 5.407 1.00 0.00 C ATOM 0 H VAL A 38 -1.394 0.214 7.194 1.00 0.00 H new ATOM 0 HA VAL A 38 -1.310 -0.996 4.505 1.00 0.00 H new ATOM 0 HB VAL A 38 0.202 -1.387 7.073 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.561 -3.050 5.853 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -0.129 -3.577 6.040 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.439 -2.945 4.476 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.119 -0.646 5.706 1.00 0.00 H new ATOM 0 HG22 VAL A 38 1.029 -0.407 4.319 1.00 0.00 H new ATOM 0 HG23 VAL A 38 0.839 0.587 5.783 1.00 0.00 H new ATOM 548 N ASP A 39 -2.379 -2.569 7.196 1.00 0.00 N ATOM 549 CA ASP A 39 -3.262 -3.630 7.648 1.00 0.00 C ATOM 550 C ASP A 39 -4.611 -3.503 6.939 1.00 0.00 C ATOM 551 O ASP A 39 -5.051 -4.431 6.263 1.00 0.00 O ATOM 552 CB ASP A 39 -3.509 -3.537 9.155 1.00 0.00 C ATOM 553 CG ASP A 39 -3.418 -4.865 9.909 1.00 0.00 C ATOM 554 OD1 ASP A 39 -3.232 -5.894 9.225 1.00 0.00 O ATOM 555 OD2 ASP A 39 -3.537 -4.821 11.153 1.00 0.00 O ATOM 0 H ASP A 39 -1.865 -2.096 7.939 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.787 -4.584 7.419 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -2.786 -2.843 9.584 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -4.498 -3.110 9.320 1.00 0.00 H new ATOM 560 N ALA A 40 -5.231 -2.345 7.119 1.00 0.00 N ATOM 561 CA ALA A 40 -6.521 -2.084 6.505 1.00 0.00 C ATOM 562 C ALA A 40 -6.405 -2.260 4.989 1.00 0.00 C ATOM 563 O ALA A 40 -7.229 -2.933 4.374 1.00 0.00 O ATOM 564 CB ALA A 40 -6.998 -0.684 6.894 1.00 0.00 C ATOM 0 H ALA A 40 -4.863 -1.578 7.681 1.00 0.00 H new ATOM 0 HA ALA A 40 -7.267 -2.794 6.863 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -7.966 -0.488 6.433 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -7.093 -0.620 7.978 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.276 0.056 6.549 1.00 0.00 H new ATOM 570 N ALA A 41 -5.374 -1.641 4.431 1.00 0.00 N ATOM 571 CA ALA A 41 -5.139 -1.721 3.000 1.00 0.00 C ATOM 572 C ALA A 41 -5.114 -3.189 2.572 1.00 0.00 C ATOM 573 O ALA A 41 -5.883 -3.600 1.703 1.00 0.00 O ATOM 574 CB ALA A 41 -3.840 -0.990 2.654 1.00 0.00 C ATOM 0 H ALA A 41 -4.693 -1.082 4.945 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.944 -1.232 2.451 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.664 -1.050 1.580 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -3.921 0.056 2.951 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -3.009 -1.454 3.185 1.00 0.00 H new ATOM 580 N VAL A 42 -4.223 -3.941 3.202 1.00 0.00 N ATOM 581 CA VAL A 42 -4.088 -5.355 2.897 1.00 0.00 C ATOM 582 C VAL A 42 -5.477 -5.992 2.824 1.00 0.00 C ATOM 583 O VAL A 42 -5.823 -6.624 1.827 1.00 0.00 O ATOM 584 CB VAL A 42 -3.176 -6.027 3.926 1.00 0.00 C ATOM 585 CG1 VAL A 42 -3.164 -7.545 3.738 1.00 0.00 C ATOM 586 CG2 VAL A 42 -1.759 -5.454 3.859 1.00 0.00 C ATOM 0 H VAL A 42 -3.588 -3.597 3.922 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.616 -5.492 1.924 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.576 -5.816 4.918 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.509 -7.999 4.481 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -4.175 -7.935 3.859 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.800 -7.785 2.739 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.131 -5.948 4.600 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.346 -5.621 2.864 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.789 -4.384 4.065 1.00 0.00 H new ATOM 596 N GLU A 43 -6.237 -5.802 3.893 1.00 0.00 N ATOM 597 CA GLU A 43 -7.581 -6.350 3.962 1.00 0.00 C ATOM 598 C GLU A 43 -8.361 -6.007 2.691 1.00 0.00 C ATOM 599 O GLU A 43 -9.215 -6.777 2.255 1.00 0.00 O ATOM 600 CB GLU A 43 -8.315 -5.848 5.207 1.00 0.00 C ATOM 601 CG GLU A 43 -7.793 -6.540 6.468 1.00 0.00 C ATOM 602 CD GLU A 43 -8.746 -7.649 6.919 1.00 0.00 C ATOM 603 OE1 GLU A 43 -8.681 -8.737 6.307 1.00 0.00 O ATOM 604 OE2 GLU A 43 -9.517 -7.383 7.866 1.00 0.00 O ATOM 0 H GLU A 43 -5.948 -5.276 4.718 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.506 -7.435 4.037 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -8.186 -4.770 5.300 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.384 -6.033 5.103 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.806 -6.960 6.275 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.677 -5.808 7.267 1.00 0.00 H new ATOM 611 N LYS A 44 -8.038 -4.850 2.131 1.00 0.00 N ATOM 612 CA LYS A 44 -8.697 -4.395 0.918 1.00 0.00 C ATOM 613 C LYS A 44 -7.981 -4.986 -0.298 1.00 0.00 C ATOM 614 O LYS A 44 -8.587 -5.708 -1.089 1.00 0.00 O ATOM 615 CB LYS A 44 -8.786 -2.868 0.898 1.00 0.00 C ATOM 616 CG LYS A 44 -9.708 -2.358 2.006 1.00 0.00 C ATOM 617 CD LYS A 44 -10.580 -1.204 1.506 1.00 0.00 C ATOM 618 CE LYS A 44 -11.624 -0.811 2.554 1.00 0.00 C ATOM 619 NZ LYS A 44 -12.802 -1.703 2.471 1.00 0.00 N ATOM 0 H LYS A 44 -7.329 -4.214 2.495 1.00 0.00 H new ATOM 0 HA LYS A 44 -9.727 -4.751 0.886 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -7.791 -2.441 1.023 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -9.157 -2.535 -0.071 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -10.342 -3.171 2.359 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -9.112 -2.026 2.856 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -9.952 -0.344 1.273 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -11.079 -1.495 0.582 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -11.187 -0.868 3.551 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -11.932 0.223 2.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -13.501 -1.423 3.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -13.228 -1.628 1.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -12.506 -2.685 2.641 1.00 0.00 H new ATOM 633 N LEU A 45 -6.702 -4.658 -0.409 1.00 0.00 N ATOM 634 CA LEU A 45 -5.898 -5.147 -1.516 1.00 0.00 C ATOM 635 C LEU A 45 -6.181 -6.636 -1.728 1.00 0.00 C ATOM 636 O LEU A 45 -6.318 -7.090 -2.863 1.00 0.00 O ATOM 637 CB LEU A 45 -4.419 -4.830 -1.285 1.00 0.00 C ATOM 638 CG LEU A 45 -4.000 -3.378 -1.522 1.00 0.00 C ATOM 639 CD1 LEU A 45 -2.591 -3.119 -0.985 1.00 0.00 C ATOM 640 CD2 LEU A 45 -4.128 -3.004 -3.000 1.00 0.00 C ATOM 0 H LEU A 45 -6.203 -4.060 0.249 1.00 0.00 H new ATOM 0 HA LEU A 45 -6.170 -4.635 -2.439 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.166 -5.097 -0.259 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.824 -5.470 -1.937 1.00 0.00 H new ATOM 0 HG LEU A 45 -4.680 -2.732 -0.967 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.318 -2.079 -1.166 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.567 -3.319 0.086 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.882 -3.774 -1.492 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.824 -1.967 -3.140 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.488 -3.654 -3.597 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.164 -3.125 -3.317 1.00 0.00 H new ATOM 652 N ARG A 46 -6.262 -7.354 -0.618 1.00 0.00 N ATOM 653 CA ARG A 46 -6.527 -8.782 -0.668 1.00 0.00 C ATOM 654 C ARG A 46 -7.807 -9.057 -1.459 1.00 0.00 C ATOM 655 O ARG A 46 -7.797 -9.834 -2.413 1.00 0.00 O ATOM 656 CB ARG A 46 -6.670 -9.365 0.739 1.00 0.00 C ATOM 657 CG ARG A 46 -5.316 -9.822 1.284 1.00 0.00 C ATOM 658 CD ARG A 46 -5.493 -10.727 2.505 1.00 0.00 C ATOM 659 NE ARG A 46 -4.225 -10.806 3.265 1.00 0.00 N ATOM 660 CZ ARG A 46 -4.076 -11.488 4.408 1.00 0.00 C ATOM 661 NH1 ARG A 46 -5.114 -12.156 4.931 1.00 0.00 N ATOM 662 NH2 ARG A 46 -2.889 -11.504 5.029 1.00 0.00 N ATOM 0 H ARG A 46 -6.149 -6.974 0.322 1.00 0.00 H new ATOM 0 HA ARG A 46 -5.681 -9.259 -1.162 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -7.100 -8.616 1.405 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -7.361 -10.208 0.719 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.769 -10.356 0.507 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -4.717 -8.953 1.555 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -6.286 -10.338 3.144 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -5.799 -11.724 2.188 1.00 0.00 H new ATOM 0 HE ARG A 46 -3.414 -10.310 2.895 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -6.018 -12.145 4.458 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -5.000 -12.675 5.802 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -2.099 -10.997 4.631 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -2.776 -12.023 5.899 1.00 0.00 H new ATOM 676 N GLN A 47 -8.879 -8.405 -1.035 1.00 0.00 N ATOM 677 CA GLN A 47 -10.164 -8.569 -1.692 1.00 0.00 C ATOM 678 C GLN A 47 -10.029 -8.314 -3.194 1.00 0.00 C ATOM 679 O GLN A 47 -10.477 -9.121 -4.008 1.00 0.00 O ATOM 680 CB GLN A 47 -11.219 -7.650 -1.072 1.00 0.00 C ATOM 681 CG GLN A 47 -11.634 -8.147 0.313 1.00 0.00 C ATOM 682 CD GLN A 47 -12.831 -7.356 0.844 1.00 0.00 C ATOM 683 OE1 GLN A 47 -13.975 -7.770 0.746 1.00 0.00 O ATOM 684 NE2 GLN A 47 -12.506 -6.197 1.410 1.00 0.00 N ATOM 0 H GLN A 47 -8.884 -7.761 -0.244 1.00 0.00 H new ATOM 0 HA GLN A 47 -10.495 -9.597 -1.546 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -10.824 -6.637 -0.995 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -12.093 -7.603 -1.722 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -11.887 -9.206 0.262 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -10.796 -8.052 1.003 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -11.528 -5.910 1.459 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -13.234 -5.595 1.795 1.00 0.00 H new