USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 336 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 13 MET CE :methyl 171:sc= -5.18! (180deg=-5.43!) USER MOD Set 1.2: A 27 ASN : amide:sc= -2.82! C(o=-8!,f=-9.8!) USER MOD Single : A 9 THR OG1 : rot 36:sc= 0.0851 USER MOD Single : A 15 HIS : no HD1:sc= -0.107 X(o=-0.11,f=-0.32) USER MOD Single : A 19 MET CE :methyl -147:sc= -1.17 (180deg=-1.52) USER MOD Single : A 22 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 163:sc= -0.106 (180deg=-0.452) USER MOD Single : A 34 HIS : no HD1:sc= -7.51! C(o=-7.5!,f=-7.7!) USER MOD Single : A 35 ASN : amide:sc= -0.225 K(o=-0.23,f=-2) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0 K(o=0,f=-0.97) USER MOD Single : A 40 GLN : amide:sc= -0.398 X(o=-0.4,f=-0.79) USER MOD Single : A 43 THR OG1 : rot 77:sc= 0.289 USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 83 N THR A 9 -4.206 6.365 -1.614 1.00 0.00 N ATOM 84 CA THR A 9 -4.493 5.059 -1.034 1.00 0.00 C ATOM 85 C THR A 9 -5.215 4.161 -2.031 1.00 0.00 C ATOM 86 O THR A 9 -4.698 3.117 -2.429 1.00 0.00 O ATOM 87 CB THR A 9 -5.351 5.187 0.239 1.00 0.00 C ATOM 88 OG1 THR A 9 -4.688 6.022 1.195 1.00 0.00 O ATOM 89 CG2 THR A 9 -5.618 3.820 0.851 1.00 0.00 C ATOM 0 HA THR A 9 -3.534 4.611 -0.774 1.00 0.00 H new ATOM 0 HB THR A 9 -6.305 5.637 -0.036 1.00 0.00 H new ATOM 0 HG1 THR A 9 -4.219 6.745 0.728 1.00 0.00 H new ATOM 0 HG21 THR A 9 -6.226 3.936 1.749 1.00 0.00 H new ATOM 0 HG22 THR A 9 -6.149 3.197 0.131 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.671 3.347 1.112 1.00 0.00 H new ATOM 97 N ALA A 10 -6.413 4.573 -2.433 1.00 0.00 N ATOM 98 CA ALA A 10 -7.205 3.806 -3.387 1.00 0.00 C ATOM 99 C ALA A 10 -6.381 3.442 -4.617 1.00 0.00 C ATOM 100 O ALA A 10 -6.220 2.266 -4.942 1.00 0.00 O ATOM 101 CB ALA A 10 -8.445 4.589 -3.793 1.00 0.00 C ATOM 0 H ALA A 10 -6.856 5.434 -2.113 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.515 2.880 -2.903 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.027 4.005 -4.506 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.051 4.794 -2.911 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.146 5.530 -4.254 1.00 0.00 H new ATOM 107 N ALA A 11 -5.861 4.458 -5.298 1.00 0.00 N ATOM 108 CA ALA A 11 -5.053 4.244 -6.491 1.00 0.00 C ATOM 109 C ALA A 11 -4.160 3.018 -6.337 1.00 0.00 C ATOM 110 O ALA A 11 -3.849 2.336 -7.315 1.00 0.00 O ATOM 111 CB ALA A 11 -4.212 5.478 -6.788 1.00 0.00 C ATOM 0 H ALA A 11 -5.985 5.438 -5.043 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.727 4.067 -7.329 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.613 5.304 -7.682 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.867 6.334 -6.951 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.553 5.681 -5.944 1.00 0.00 H new ATOM 117 N LEU A 12 -3.749 2.743 -5.104 1.00 0.00 N ATOM 118 CA LEU A 12 -2.890 1.598 -4.821 1.00 0.00 C ATOM 119 C LEU A 12 -3.721 0.362 -4.492 1.00 0.00 C ATOM 120 O LEU A 12 -3.603 -0.671 -5.151 1.00 0.00 O ATOM 121 CB LEU A 12 -1.947 1.917 -3.660 1.00 0.00 C ATOM 122 CG LEU A 12 -1.044 3.137 -3.844 1.00 0.00 C ATOM 123 CD1 LEU A 12 0.213 3.004 -2.998 1.00 0.00 C ATOM 124 CD2 LEU A 12 -0.685 3.319 -5.312 1.00 0.00 C ATOM 0 H LEU A 12 -3.997 3.297 -4.284 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.299 1.389 -5.713 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.546 2.066 -2.762 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.316 1.047 -3.481 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.588 4.021 -3.512 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.843 3.882 -3.142 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.063 2.924 -1.947 1.00 0.00 H new ATOM 0 HD13 LEU A 12 0.761 2.111 -3.298 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.042 4.192 -5.424 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.160 2.434 -5.671 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.595 3.462 -5.894 1.00 0.00 H new ATOM 136 N MET A 13 -4.563 0.477 -3.470 1.00 0.00 N ATOM 137 CA MET A 13 -5.416 -0.631 -3.055 1.00 0.00 C ATOM 138 C MET A 13 -6.056 -1.306 -4.264 1.00 0.00 C ATOM 139 O MET A 13 -6.194 -2.528 -4.303 1.00 0.00 O ATOM 140 CB MET A 13 -6.503 -0.135 -2.099 1.00 0.00 C ATOM 141 CG MET A 13 -5.954 0.548 -0.857 1.00 0.00 C ATOM 142 SD MET A 13 -7.086 0.457 0.543 1.00 0.00 S ATOM 143 CE MET A 13 -6.448 -0.979 1.403 1.00 0.00 C ATOM 0 H MET A 13 -4.673 1.325 -2.914 1.00 0.00 H new ATOM 0 HA MET A 13 -4.794 -1.363 -2.539 1.00 0.00 H new ATOM 0 HB2 MET A 13 -7.152 0.561 -2.630 1.00 0.00 H new ATOM 0 HB3 MET A 13 -7.122 -0.980 -1.796 1.00 0.00 H new ATOM 0 HG2 MET A 13 -5.005 0.087 -0.583 1.00 0.00 H new ATOM 0 HG3 MET A 13 -5.746 1.594 -1.084 1.00 0.00 H new ATOM 0 HE1 MET A 13 -6.939 -1.071 2.372 1.00 0.00 H new ATOM 0 HE2 MET A 13 -6.642 -1.874 0.811 1.00 0.00 H new ATOM 0 HE3 MET A 13 -5.374 -0.867 1.550 1.00 0.00 H new ATOM 153 N ALA A 14 -6.445 -0.502 -5.249 1.00 0.00 N ATOM 154 CA ALA A 14 -7.068 -1.023 -6.459 1.00 0.00 C ATOM 155 C ALA A 14 -6.131 -1.976 -7.193 1.00 0.00 C ATOM 156 O ALA A 14 -6.429 -3.162 -7.344 1.00 0.00 O ATOM 157 CB ALA A 14 -7.482 0.121 -7.373 1.00 0.00 C ATOM 0 H ALA A 14 -6.339 0.512 -5.232 1.00 0.00 H new ATOM 0 HA ALA A 14 -7.957 -1.582 -6.168 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.946 -0.282 -8.273 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.194 0.762 -6.854 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.603 0.704 -7.648 1.00 0.00 H new ATOM 163 N HIS A 15 -4.997 -1.452 -7.647 1.00 0.00 N ATOM 164 CA HIS A 15 -4.016 -2.257 -8.365 1.00 0.00 C ATOM 165 C HIS A 15 -3.890 -3.644 -7.742 1.00 0.00 C ATOM 166 O HIS A 15 -3.857 -4.653 -8.448 1.00 0.00 O ATOM 167 CB HIS A 15 -2.656 -1.560 -8.367 1.00 0.00 C ATOM 168 CG HIS A 15 -2.507 -0.537 -9.450 1.00 0.00 C ATOM 169 ND1 HIS A 15 -2.996 -0.717 -10.727 1.00 0.00 N ATOM 170 CD2 HIS A 15 -1.923 0.684 -9.442 1.00 0.00 C ATOM 171 CE1 HIS A 15 -2.717 0.348 -11.457 1.00 0.00 C ATOM 172 NE2 HIS A 15 -2.066 1.213 -10.701 1.00 0.00 N ATOM 0 H HIS A 15 -4.735 -0.473 -7.530 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.359 -2.370 -9.394 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.503 -1.079 -7.401 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -1.873 -2.310 -8.477 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -1.435 1.155 -8.601 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -2.977 0.488 -12.496 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.725 2.126 -11.003 1.00 0.00 H new ATOM 181 N LEU A 16 -3.820 -3.687 -6.416 1.00 0.00 N ATOM 182 CA LEU A 16 -3.697 -4.950 -5.696 1.00 0.00 C ATOM 183 C LEU A 16 -4.966 -5.784 -5.840 1.00 0.00 C ATOM 184 O LEU A 16 -4.906 -7.006 -5.983 1.00 0.00 O ATOM 185 CB LEU A 16 -3.409 -4.691 -4.217 1.00 0.00 C ATOM 186 CG LEU A 16 -1.983 -4.253 -3.878 1.00 0.00 C ATOM 187 CD1 LEU A 16 -1.969 -3.420 -2.606 1.00 0.00 C ATOM 188 CD2 LEU A 16 -1.073 -5.464 -3.734 1.00 0.00 C ATOM 0 H LEU A 16 -3.846 -2.862 -5.817 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.866 -5.507 -6.129 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.097 -3.924 -3.862 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.631 -5.601 -3.659 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.609 -3.637 -4.696 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.946 -3.117 -2.380 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.588 -2.533 -2.745 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.363 -4.011 -1.779 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.063 -5.133 -3.493 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.445 -6.106 -2.935 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.058 -6.022 -4.670 1.00 0.00 H new ATOM 200 N PHE A 17 -6.114 -5.116 -5.804 1.00 0.00 N ATOM 201 CA PHE A 17 -7.398 -5.796 -5.932 1.00 0.00 C ATOM 202 C PHE A 17 -7.537 -6.443 -7.306 1.00 0.00 C ATOM 203 O PHE A 17 -8.295 -7.397 -7.481 1.00 0.00 O ATOM 204 CB PHE A 17 -8.546 -4.811 -5.701 1.00 0.00 C ATOM 205 CG PHE A 17 -8.966 -4.706 -4.263 1.00 0.00 C ATOM 206 CD1 PHE A 17 -9.519 -5.794 -3.608 1.00 0.00 C ATOM 207 CD2 PHE A 17 -8.809 -3.518 -3.566 1.00 0.00 C ATOM 208 CE1 PHE A 17 -9.906 -5.701 -2.284 1.00 0.00 C ATOM 209 CE2 PHE A 17 -9.194 -3.419 -2.243 1.00 0.00 C ATOM 210 CZ PHE A 17 -9.745 -4.512 -1.601 1.00 0.00 C ATOM 0 H PHE A 17 -6.182 -4.105 -5.687 1.00 0.00 H new ATOM 0 HA PHE A 17 -7.442 -6.579 -5.175 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -8.245 -3.825 -6.056 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -9.403 -5.118 -6.300 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -9.649 -6.726 -4.138 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -8.381 -2.660 -4.063 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -10.334 -6.558 -1.784 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -9.065 -2.488 -1.711 1.00 0.00 H new ATOM 0 HZ PHE A 17 -10.049 -4.436 -0.567 1.00 0.00 H new ATOM 220 N GLU A 18 -6.799 -5.917 -8.279 1.00 0.00 N ATOM 221 CA GLU A 18 -6.841 -6.442 -9.639 1.00 0.00 C ATOM 222 C GLU A 18 -5.778 -7.518 -9.839 1.00 0.00 C ATOM 223 O GLU A 18 -6.068 -8.608 -10.332 1.00 0.00 O ATOM 224 CB GLU A 18 -6.638 -5.313 -10.652 1.00 0.00 C ATOM 225 CG GLU A 18 -7.740 -4.268 -10.627 1.00 0.00 C ATOM 226 CD GLU A 18 -7.769 -3.421 -11.885 1.00 0.00 C ATOM 227 OE1 GLU A 18 -7.567 -3.981 -12.983 1.00 0.00 O ATOM 228 OE2 GLU A 18 -7.995 -2.198 -11.771 1.00 0.00 O ATOM 0 H GLU A 18 -6.165 -5.128 -8.151 1.00 0.00 H new ATOM 0 HA GLU A 18 -7.822 -6.890 -9.798 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.683 -4.826 -10.455 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.577 -5.741 -11.653 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -8.703 -4.764 -10.505 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -7.602 -3.621 -9.761 1.00 0.00 H new ATOM 235 N MET A 19 -4.545 -7.202 -9.454 1.00 0.00 N ATOM 236 CA MET A 19 -3.438 -8.142 -9.590 1.00 0.00 C ATOM 237 C MET A 19 -3.810 -9.507 -9.020 1.00 0.00 C ATOM 238 O MET A 19 -3.742 -10.520 -9.714 1.00 0.00 O ATOM 239 CB MET A 19 -2.194 -7.603 -8.883 1.00 0.00 C ATOM 240 CG MET A 19 -1.340 -6.700 -9.760 1.00 0.00 C ATOM 241 SD MET A 19 0.128 -6.092 -8.908 1.00 0.00 S ATOM 242 CE MET A 19 -0.504 -4.583 -8.179 1.00 0.00 C ATOM 0 H MET A 19 -4.288 -6.303 -9.046 1.00 0.00 H new ATOM 0 HA MET A 19 -3.222 -8.259 -10.652 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.501 -7.049 -7.996 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.588 -8.442 -8.541 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.037 -7.248 -10.652 1.00 0.00 H new ATOM 0 HG3 MET A 19 -1.939 -5.853 -10.094 1.00 0.00 H new ATOM 0 HE1 MET A 19 0.289 -3.836 -8.143 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.330 -4.206 -8.782 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.857 -4.787 -7.168 1.00 0.00 H new ATOM 252 N GLY A 20 -4.204 -9.526 -7.750 1.00 0.00 N ATOM 253 CA GLY A 20 -4.580 -10.772 -7.108 1.00 0.00 C ATOM 254 C GLY A 20 -4.506 -10.691 -5.597 1.00 0.00 C ATOM 255 O GLY A 20 -4.174 -11.672 -4.931 1.00 0.00 O ATOM 0 H GLY A 20 -4.269 -8.701 -7.154 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -5.594 -11.039 -7.405 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.925 -11.570 -7.458 1.00 0.00 H new ATOM 259 N PHE A 21 -4.815 -9.518 -5.053 1.00 0.00 N ATOM 260 CA PHE A 21 -4.779 -9.312 -3.609 1.00 0.00 C ATOM 261 C PHE A 21 -5.991 -8.510 -3.144 1.00 0.00 C ATOM 262 O PHE A 21 -6.104 -7.316 -3.425 1.00 0.00 O ATOM 263 CB PHE A 21 -3.491 -8.590 -3.208 1.00 0.00 C ATOM 264 CG PHE A 21 -2.243 -9.307 -3.637 1.00 0.00 C ATOM 265 CD1 PHE A 21 -1.781 -10.405 -2.929 1.00 0.00 C ATOM 266 CD2 PHE A 21 -1.532 -8.883 -4.748 1.00 0.00 C ATOM 267 CE1 PHE A 21 -0.633 -11.068 -3.321 1.00 0.00 C ATOM 268 CE2 PHE A 21 -0.384 -9.542 -5.145 1.00 0.00 C ATOM 269 CZ PHE A 21 0.067 -10.635 -4.430 1.00 0.00 C ATOM 0 H PHE A 21 -5.093 -8.696 -5.590 1.00 0.00 H new ATOM 0 HA PHE A 21 -4.805 -10.289 -3.127 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -3.494 -7.591 -3.643 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.475 -8.466 -2.125 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.324 -10.747 -2.061 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.879 -8.028 -5.310 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -0.284 -11.923 -2.761 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.160 -9.203 -6.014 1.00 0.00 H new ATOM 0 HZ PHE A 21 0.965 -11.150 -4.738 1.00 0.00 H new ATOM 279 N CYS A 22 -6.895 -9.175 -2.433 1.00 0.00 N ATOM 280 CA CYS A 22 -8.100 -8.525 -1.930 1.00 0.00 C ATOM 281 C CYS A 22 -7.889 -8.016 -0.507 1.00 0.00 C ATOM 282 O CYS A 22 -8.433 -6.981 -0.121 1.00 0.00 O ATOM 283 CB CYS A 22 -9.281 -9.496 -1.967 1.00 0.00 C ATOM 284 SG CYS A 22 -10.107 -9.592 -3.572 1.00 0.00 S ATOM 0 H CYS A 22 -6.817 -10.163 -2.192 1.00 0.00 H new ATOM 0 HA CYS A 22 -8.319 -7.673 -2.573 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -8.929 -10.490 -1.691 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -10.009 -9.195 -1.213 1.00 0.00 H new ATOM 0 HG CYS A 22 -11.090 -10.440 -3.504 1.00 0.00 H new ATOM 290 N ASP A 23 -7.099 -8.751 0.267 1.00 0.00 N ATOM 291 CA ASP A 23 -6.816 -8.374 1.648 1.00 0.00 C ATOM 292 C ASP A 23 -6.706 -6.859 1.785 1.00 0.00 C ATOM 293 O ASP A 23 -5.650 -6.278 1.533 1.00 0.00 O ATOM 294 CB ASP A 23 -5.524 -9.038 2.126 1.00 0.00 C ATOM 295 CG ASP A 23 -4.466 -9.094 1.042 1.00 0.00 C ATOM 296 OD1 ASP A 23 -4.293 -8.082 0.330 1.00 0.00 O ATOM 297 OD2 ASP A 23 -3.812 -10.149 0.904 1.00 0.00 O ATOM 0 H ASP A 23 -6.643 -9.611 -0.037 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.643 -8.718 2.270 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -5.133 -8.490 2.983 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.744 -10.049 2.468 1.00 0.00 H new ATOM 302 N ARG A 24 -7.802 -6.224 2.186 1.00 0.00 N ATOM 303 CA ARG A 24 -7.829 -4.776 2.355 1.00 0.00 C ATOM 304 C ARG A 24 -7.026 -4.358 3.584 1.00 0.00 C ATOM 305 O ARG A 24 -5.981 -3.720 3.466 1.00 0.00 O ATOM 306 CB ARG A 24 -9.271 -4.283 2.483 1.00 0.00 C ATOM 307 CG ARG A 24 -9.389 -2.772 2.606 1.00 0.00 C ATOM 308 CD ARG A 24 -10.690 -2.369 3.283 1.00 0.00 C ATOM 309 NE ARG A 24 -10.687 -0.963 3.680 1.00 0.00 N ATOM 310 CZ ARG A 24 -10.936 0.038 2.844 1.00 0.00 C ATOM 311 NH1 ARG A 24 -11.207 -0.211 1.570 1.00 0.00 N ATOM 312 NH2 ARG A 24 -10.915 1.290 3.281 1.00 0.00 N ATOM 0 H ARG A 24 -8.684 -6.690 2.400 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.375 -4.323 1.474 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.838 -4.614 1.613 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.729 -4.747 3.357 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.545 -2.385 3.177 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.338 -2.320 1.616 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.524 -2.553 2.605 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.850 -2.994 4.162 1.00 0.00 H new ATOM 0 HE ARG A 24 -10.482 -0.738 4.654 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.224 -1.173 1.231 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.398 0.559 0.929 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.707 1.485 4.260 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.106 2.058 2.638 1.00 0.00 H new ATOM 326 N GLN A 25 -7.524 -4.721 4.762 1.00 0.00 N ATOM 327 CA GLN A 25 -6.854 -4.382 6.011 1.00 0.00 C ATOM 328 C GLN A 25 -5.340 -4.498 5.866 1.00 0.00 C ATOM 329 O GLN A 25 -4.595 -3.621 6.305 1.00 0.00 O ATOM 330 CB GLN A 25 -7.341 -5.292 7.139 1.00 0.00 C ATOM 331 CG GLN A 25 -7.120 -6.771 6.866 1.00 0.00 C ATOM 332 CD GLN A 25 -7.693 -7.658 7.954 1.00 0.00 C ATOM 333 OE1 GLN A 25 -6.971 -8.122 8.837 1.00 0.00 O ATOM 334 NE2 GLN A 25 -8.998 -7.898 7.896 1.00 0.00 N ATOM 0 H GLN A 25 -8.389 -5.250 4.877 1.00 0.00 H new ATOM 0 HA GLN A 25 -7.099 -3.349 6.256 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -6.827 -5.021 8.061 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -8.404 -5.116 7.303 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -7.577 -7.032 5.911 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.051 -6.963 6.771 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -9.558 -7.493 7.146 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -9.440 -8.488 8.601 1.00 0.00 H new ATOM 343 N LEU A 26 -4.892 -5.585 5.249 1.00 0.00 N ATOM 344 CA LEU A 26 -3.466 -5.817 5.045 1.00 0.00 C ATOM 345 C LEU A 26 -2.850 -4.709 4.198 1.00 0.00 C ATOM 346 O LEU A 26 -1.886 -4.063 4.608 1.00 0.00 O ATOM 347 CB LEU A 26 -3.240 -7.173 4.375 1.00 0.00 C ATOM 348 CG LEU A 26 -1.817 -7.728 4.447 1.00 0.00 C ATOM 349 CD1 LEU A 26 -1.801 -9.206 4.088 1.00 0.00 C ATOM 350 CD2 LEU A 26 -0.892 -6.944 3.528 1.00 0.00 C ATOM 0 H LEU A 26 -5.495 -6.320 4.881 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.980 -5.816 6.021 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.915 -7.898 4.830 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.523 -7.089 3.326 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.457 -7.620 5.470 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.780 -9.583 4.145 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.431 -9.757 4.787 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.181 -9.338 3.075 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.116 -7.353 3.592 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.250 -7.020 2.501 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.879 -5.897 3.832 1.00 0.00 H new ATOM 362 N ASN A 27 -3.414 -4.493 3.014 1.00 0.00 N ATOM 363 CA ASN A 27 -2.921 -3.462 2.108 1.00 0.00 C ATOM 364 C ASN A 27 -2.567 -2.190 2.874 1.00 0.00 C ATOM 365 O ASN A 27 -1.393 -1.849 3.023 1.00 0.00 O ATOM 366 CB ASN A 27 -3.969 -3.150 1.038 1.00 0.00 C ATOM 367 CG ASN A 27 -4.337 -4.371 0.217 1.00 0.00 C ATOM 368 OD1 ASN A 27 -3.713 -5.426 0.338 1.00 0.00 O ATOM 369 ND2 ASN A 27 -5.355 -4.233 -0.625 1.00 0.00 N ATOM 0 H ASN A 27 -4.213 -5.018 2.660 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.019 -3.838 1.625 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.865 -2.753 1.515 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.589 -2.372 0.376 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.648 -5.020 -1.204 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.844 -3.340 -0.693 1.00 0.00 H new ATOM 376 N LEU A 28 -3.589 -1.493 3.357 1.00 0.00 N ATOM 377 CA LEU A 28 -3.386 -0.259 4.108 1.00 0.00 C ATOM 378 C LEU A 28 -2.174 -0.374 5.027 1.00 0.00 C ATOM 379 O LEU A 28 -1.223 0.399 4.916 1.00 0.00 O ATOM 380 CB LEU A 28 -4.634 0.073 4.929 1.00 0.00 C ATOM 381 CG LEU A 28 -5.702 0.906 4.220 1.00 0.00 C ATOM 382 CD1 LEU A 28 -6.891 1.143 5.138 1.00 0.00 C ATOM 383 CD2 LEU A 28 -5.119 2.229 3.746 1.00 0.00 C ATOM 0 H LEU A 28 -4.566 -1.761 3.242 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.203 0.545 3.395 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.089 -0.862 5.256 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.322 0.607 5.827 1.00 0.00 H new ATOM 0 HG LEU A 28 -6.048 0.351 3.348 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.641 1.738 4.616 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.324 0.185 5.427 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.562 1.676 6.030 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.893 2.809 3.244 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.745 2.789 4.603 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.301 2.038 3.052 1.00 0.00 H new ATOM 395 N ARG A 29 -2.216 -1.345 5.934 1.00 0.00 N ATOM 396 CA ARG A 29 -1.121 -1.562 6.871 1.00 0.00 C ATOM 397 C ARG A 29 0.227 -1.491 6.159 1.00 0.00 C ATOM 398 O ARG A 29 1.141 -0.796 6.605 1.00 0.00 O ATOM 399 CB ARG A 29 -1.274 -2.918 7.563 1.00 0.00 C ATOM 400 CG ARG A 29 -0.543 -3.010 8.892 1.00 0.00 C ATOM 401 CD ARG A 29 -0.344 -4.455 9.320 1.00 0.00 C ATOM 402 NE ARG A 29 0.399 -4.558 10.573 1.00 0.00 N ATOM 403 CZ ARG A 29 -0.143 -4.350 11.768 1.00 0.00 C ATOM 404 NH1 ARG A 29 -1.426 -4.031 11.871 1.00 0.00 N ATOM 405 NH2 ARG A 29 0.598 -4.463 12.863 1.00 0.00 N ATOM 0 H ARG A 29 -2.996 -1.993 6.039 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.158 -0.773 7.622 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -2.333 -3.115 7.726 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -0.903 -3.699 6.899 1.00 0.00 H new ATOM 0 HG2 ARG A 29 0.426 -2.517 8.810 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -1.108 -2.478 9.657 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -1.315 -4.936 9.434 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.189 -4.995 8.537 1.00 0.00 H new ATOM 0 HE ARG A 29 1.388 -4.803 10.528 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.999 -3.945 11.032 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.840 -3.872 12.790 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.585 -4.710 12.788 1.00 0.00 H new ATOM 0 HH22 ARG A 29 0.181 -4.303 13.780 1.00 0.00 H new ATOM 419 N LEU A 30 0.343 -2.215 5.052 1.00 0.00 N ATOM 420 CA LEU A 30 1.580 -2.236 4.277 1.00 0.00 C ATOM 421 C LEU A 30 1.893 -0.853 3.715 1.00 0.00 C ATOM 422 O LEU A 30 2.905 -0.243 4.065 1.00 0.00 O ATOM 423 CB LEU A 30 1.474 -3.250 3.137 1.00 0.00 C ATOM 424 CG LEU A 30 1.928 -4.673 3.461 1.00 0.00 C ATOM 425 CD1 LEU A 30 1.667 -5.598 2.282 1.00 0.00 C ATOM 426 CD2 LEU A 30 3.403 -4.690 3.838 1.00 0.00 C ATOM 0 H LEU A 30 -0.404 -2.795 4.670 1.00 0.00 H new ATOM 0 HA LEU A 30 2.392 -2.530 4.942 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.436 -3.288 2.806 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.064 -2.884 2.296 1.00 0.00 H new ATOM 0 HG LEU A 30 1.351 -5.032 4.313 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.997 -6.607 2.531 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.600 -5.610 2.058 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.217 -5.241 1.411 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.709 -5.711 4.065 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.996 -4.311 3.006 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.562 -4.060 4.713 1.00 0.00 H new ATOM 438 N LEU A 31 1.018 -0.362 2.844 1.00 0.00 N ATOM 439 CA LEU A 31 1.200 0.951 2.235 1.00 0.00 C ATOM 440 C LEU A 31 1.816 1.932 3.228 1.00 0.00 C ATOM 441 O LEU A 31 2.936 2.406 3.036 1.00 0.00 O ATOM 442 CB LEU A 31 -0.139 1.491 1.731 1.00 0.00 C ATOM 443 CG LEU A 31 -0.962 0.541 0.860 1.00 0.00 C ATOM 444 CD1 LEU A 31 -2.303 1.165 0.508 1.00 0.00 C ATOM 445 CD2 LEU A 31 -0.194 0.176 -0.402 1.00 0.00 C ATOM 0 H LEU A 31 0.176 -0.853 2.544 1.00 0.00 H new ATOM 0 HA LEU A 31 1.881 0.841 1.391 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.742 1.774 2.594 1.00 0.00 H new ATOM 0 HB3 LEU A 31 0.050 2.401 1.162 1.00 0.00 H new ATOM 0 HG LEU A 31 -1.147 -0.372 1.426 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.874 0.474 -0.112 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.858 1.375 1.422 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.140 2.094 -0.039 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.794 -0.501 -1.010 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.022 1.080 -0.971 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.741 -0.314 -0.130 1.00 0.00 H new ATOM 457 N LYS A 32 1.077 2.231 4.291 1.00 0.00 N ATOM 458 CA LYS A 32 1.551 3.152 5.318 1.00 0.00 C ATOM 459 C LYS A 32 3.003 2.861 5.682 1.00 0.00 C ATOM 460 O LYS A 32 3.778 3.774 5.968 1.00 0.00 O ATOM 461 CB LYS A 32 0.671 3.054 6.566 1.00 0.00 C ATOM 462 CG LYS A 32 -0.704 3.675 6.391 1.00 0.00 C ATOM 463 CD LYS A 32 -1.646 3.270 7.512 1.00 0.00 C ATOM 464 CE LYS A 32 -3.047 3.819 7.289 1.00 0.00 C ATOM 465 NZ LYS A 32 -3.195 5.198 7.834 1.00 0.00 N ATOM 0 H LYS A 32 0.147 1.849 4.464 1.00 0.00 H new ATOM 0 HA LYS A 32 1.491 4.164 4.918 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.555 2.005 6.837 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.178 3.543 7.397 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.613 4.761 6.366 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.124 3.368 5.433 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.687 2.183 7.579 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.259 3.634 8.464 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -3.270 3.824 6.222 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -3.775 3.161 7.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -4.163 5.537 7.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -3.007 5.189 8.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.518 5.832 7.363 1.00 0.00 H new ATOM 479 N LYS A 33 3.366 1.583 5.670 1.00 0.00 N ATOM 480 CA LYS A 33 4.726 1.170 5.997 1.00 0.00 C ATOM 481 C LYS A 33 5.659 1.383 4.809 1.00 0.00 C ATOM 482 O LYS A 33 6.819 1.761 4.978 1.00 0.00 O ATOM 483 CB LYS A 33 4.747 -0.301 6.419 1.00 0.00 C ATOM 484 CG LYS A 33 6.144 -0.842 6.670 1.00 0.00 C ATOM 485 CD LYS A 33 6.748 -1.433 5.407 1.00 0.00 C ATOM 486 CE LYS A 33 8.112 -2.049 5.677 1.00 0.00 C ATOM 487 NZ LYS A 33 8.046 -3.106 6.723 1.00 0.00 N ATOM 0 H LYS A 33 2.737 0.815 5.437 1.00 0.00 H new ATOM 0 HA LYS A 33 5.076 1.784 6.827 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.153 -0.419 7.325 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.269 -0.900 5.644 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.784 -0.041 7.040 1.00 0.00 H new ATOM 0 HG3 LYS A 33 6.106 -1.605 7.448 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.078 -2.192 5.003 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.842 -0.655 4.649 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.507 -2.475 4.755 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.806 -1.270 5.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.904 -3.692 6.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.977 -2.662 7.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.211 -3.704 6.560 1.00 0.00 H new ATOM 501 N HIS A 34 5.146 1.138 3.608 1.00 0.00 N ATOM 502 CA HIS A 34 5.933 1.305 2.391 1.00 0.00 C ATOM 503 C HIS A 34 5.625 2.642 1.724 1.00 0.00 C ATOM 504 O HIS A 34 5.653 2.756 0.499 1.00 0.00 O ATOM 505 CB HIS A 34 5.656 0.159 1.418 1.00 0.00 C ATOM 506 CG HIS A 34 6.179 -1.164 1.885 1.00 0.00 C ATOM 507 ND1 HIS A 34 7.508 -1.386 2.181 1.00 0.00 N ATOM 508 CD2 HIS A 34 5.544 -2.338 2.110 1.00 0.00 C ATOM 509 CE1 HIS A 34 7.667 -2.640 2.565 1.00 0.00 C ATOM 510 NE2 HIS A 34 6.490 -3.239 2.531 1.00 0.00 N ATOM 0 H HIS A 34 4.189 0.823 3.451 1.00 0.00 H new ATOM 0 HA HIS A 34 6.988 1.291 2.665 1.00 0.00 H new ATOM 0 HB2 HIS A 34 4.580 0.080 1.260 1.00 0.00 H new ATOM 0 HB3 HIS A 34 6.103 0.397 0.453 1.00 0.00 H new ATOM 0 HD2 HIS A 34 4.489 -2.530 1.982 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.601 -3.098 2.857 1.00 0.00 H new ATOM 0 HE2 HIS A 34 6.313 -4.213 2.778 1.00 0.00 H new ATOM 519 N ASN A 35 5.330 3.650 2.537 1.00 0.00 N ATOM 520 CA ASN A 35 5.015 4.979 2.025 1.00 0.00 C ATOM 521 C ASN A 35 4.163 4.887 0.763 1.00 0.00 C ATOM 522 O ASN A 35 4.314 5.687 -0.161 1.00 0.00 O ATOM 523 CB ASN A 35 6.302 5.753 1.730 1.00 0.00 C ATOM 524 CG ASN A 35 6.059 7.242 1.581 1.00 0.00 C ATOM 525 OD1 ASN A 35 4.918 7.704 1.619 1.00 0.00 O ATOM 526 ND2 ASN A 35 7.135 8.003 1.411 1.00 0.00 N ATOM 0 H ASN A 35 5.302 3.572 3.554 1.00 0.00 H new ATOM 0 HA ASN A 35 4.446 5.510 2.788 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.018 5.583 2.534 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.753 5.368 0.816 1.00 0.00 H new ATOM 0 HD21 ASN A 35 7.034 9.013 1.306 1.00 0.00 H new ATOM 0 HD22 ASN A 35 8.062 7.578 1.386 1.00 0.00 H new ATOM 533 N TYR A 36 3.266 3.908 0.732 1.00 0.00 N ATOM 534 CA TYR A 36 2.390 3.710 -0.417 1.00 0.00 C ATOM 535 C TYR A 36 3.196 3.342 -1.660 1.00 0.00 C ATOM 536 O TYR A 36 3.034 3.946 -2.719 1.00 0.00 O ATOM 537 CB TYR A 36 1.570 4.973 -0.683 1.00 0.00 C ATOM 538 CG TYR A 36 0.684 5.374 0.474 1.00 0.00 C ATOM 539 CD1 TYR A 36 1.171 6.171 1.504 1.00 0.00 C ATOM 540 CD2 TYR A 36 -0.640 4.957 0.539 1.00 0.00 C ATOM 541 CE1 TYR A 36 0.365 6.539 2.564 1.00 0.00 C ATOM 542 CE2 TYR A 36 -1.453 5.322 1.595 1.00 0.00 C ATOM 543 CZ TYR A 36 -0.946 6.113 2.604 1.00 0.00 C ATOM 544 OH TYR A 36 -1.753 6.477 3.658 1.00 0.00 O ATOM 0 H TYR A 36 3.126 3.239 1.489 1.00 0.00 H new ATOM 0 HA TYR A 36 1.713 2.887 -0.188 1.00 0.00 H new ATOM 0 HB2 TYR A 36 2.248 5.795 -0.912 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.951 4.815 -1.566 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.197 6.508 1.475 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -1.040 4.337 -0.249 1.00 0.00 H new ATOM 0 HE1 TYR A 36 0.759 7.157 3.357 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -2.480 4.989 1.630 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.647 6.095 3.533 1.00 0.00 H new ATOM 554 N ASN A 37 4.065 2.346 -1.520 1.00 0.00 N ATOM 555 CA ASN A 37 4.897 1.896 -2.630 1.00 0.00 C ATOM 556 C ASN A 37 4.426 0.540 -3.148 1.00 0.00 C ATOM 557 O ASN A 37 4.985 -0.498 -2.794 1.00 0.00 O ATOM 558 CB ASN A 37 6.361 1.809 -2.195 1.00 0.00 C ATOM 559 CG ASN A 37 7.090 3.130 -2.350 1.00 0.00 C ATOM 560 OD1 ASN A 37 6.470 4.192 -2.394 1.00 0.00 O ATOM 561 ND2 ASN A 37 8.414 3.068 -2.433 1.00 0.00 N ATOM 0 H ASN A 37 4.211 1.835 -0.649 1.00 0.00 H new ATOM 0 HA ASN A 37 4.808 2.624 -3.437 1.00 0.00 H new ATOM 0 HB2 ASN A 37 6.409 1.490 -1.154 1.00 0.00 H new ATOM 0 HB3 ASN A 37 6.868 1.046 -2.786 1.00 0.00 H new ATOM 0 HD21 ASN A 37 8.959 3.924 -2.538 1.00 0.00 H new ATOM 0 HD22 ASN A 37 8.886 2.165 -2.392 1.00 0.00 H new ATOM 568 N ILE A 38 3.397 0.558 -3.987 1.00 0.00 N ATOM 569 CA ILE A 38 2.853 -0.669 -4.555 1.00 0.00 C ATOM 570 C ILE A 38 3.952 -1.700 -4.790 1.00 0.00 C ATOM 571 O ILE A 38 3.726 -2.905 -4.665 1.00 0.00 O ATOM 572 CB ILE A 38 2.124 -0.400 -5.885 1.00 0.00 C ATOM 573 CG1 ILE A 38 1.321 -1.632 -6.310 1.00 0.00 C ATOM 574 CG2 ILE A 38 3.121 -0.012 -6.966 1.00 0.00 C ATOM 575 CD1 ILE A 38 0.119 -1.902 -5.432 1.00 0.00 C ATOM 0 H ILE A 38 2.923 1.409 -4.289 1.00 0.00 H new ATOM 0 HA ILE A 38 2.138 -1.061 -3.832 1.00 0.00 H new ATOM 0 HB ILE A 38 1.432 0.430 -5.742 1.00 0.00 H new ATOM 0 HG12 ILE A 38 0.987 -1.501 -7.339 1.00 0.00 H new ATOM 0 HG13 ILE A 38 1.974 -2.504 -6.296 1.00 0.00 H new ATOM 0 HG21 ILE A 38 2.591 0.175 -7.900 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.653 0.890 -6.664 1.00 0.00 H new ATOM 0 HG23 ILE A 38 3.835 -0.823 -7.110 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -0.402 -2.789 -5.792 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.448 -2.065 -4.406 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.555 -1.046 -5.465 1.00 0.00 H new ATOM 587 N LEU A 39 5.143 -1.220 -5.130 1.00 0.00 N ATOM 588 CA LEU A 39 6.279 -2.100 -5.381 1.00 0.00 C ATOM 589 C LEU A 39 6.546 -3.001 -4.179 1.00 0.00 C ATOM 590 O LEU A 39 6.421 -4.222 -4.268 1.00 0.00 O ATOM 591 CB LEU A 39 7.527 -1.275 -5.701 1.00 0.00 C ATOM 592 CG LEU A 39 7.492 -0.486 -7.010 1.00 0.00 C ATOM 593 CD1 LEU A 39 6.919 0.904 -6.781 1.00 0.00 C ATOM 594 CD2 LEU A 39 8.885 -0.397 -7.617 1.00 0.00 C ATOM 0 H LEU A 39 5.347 -0.227 -5.238 1.00 0.00 H new ATOM 0 HA LEU A 39 6.037 -2.730 -6.237 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.695 -0.575 -4.883 1.00 0.00 H new ATOM 0 HB3 LEU A 39 8.385 -1.947 -5.728 1.00 0.00 H new ATOM 0 HG LEU A 39 6.845 -1.012 -7.711 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.902 1.450 -7.724 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.904 0.820 -6.392 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.539 1.439 -6.062 1.00 0.00 H new ATOM 0 HD21 LEU A 39 8.841 0.168 -8.548 1.00 0.00 H new ATOM 0 HD22 LEU A 39 9.555 0.106 -6.919 1.00 0.00 H new ATOM 0 HD23 LEU A 39 9.259 -1.401 -7.819 1.00 0.00 H new ATOM 606 N GLN A 40 6.912 -2.390 -3.057 1.00 0.00 N ATOM 607 CA GLN A 40 7.195 -3.137 -1.838 1.00 0.00 C ATOM 608 C GLN A 40 5.967 -3.920 -1.382 1.00 0.00 C ATOM 609 O GLN A 40 6.063 -5.095 -1.030 1.00 0.00 O ATOM 610 CB GLN A 40 7.651 -2.190 -0.727 1.00 0.00 C ATOM 611 CG GLN A 40 9.141 -1.889 -0.759 1.00 0.00 C ATOM 612 CD GLN A 40 9.990 -3.145 -0.785 1.00 0.00 C ATOM 613 OE1 GLN A 40 9.629 -4.164 -0.195 1.00 0.00 O ATOM 614 NE2 GLN A 40 11.125 -3.079 -1.470 1.00 0.00 N ATOM 0 H GLN A 40 7.019 -1.380 -2.967 1.00 0.00 H new ATOM 0 HA GLN A 40 7.996 -3.844 -2.054 1.00 0.00 H new ATOM 0 HB2 GLN A 40 7.098 -1.254 -0.808 1.00 0.00 H new ATOM 0 HB3 GLN A 40 7.398 -2.627 0.239 1.00 0.00 H new ATOM 0 HG2 GLN A 40 9.367 -1.284 -1.637 1.00 0.00 H new ATOM 0 HG3 GLN A 40 9.406 -1.294 0.115 1.00 0.00 H new ATOM 0 HE21 GLN A 40 11.385 -2.214 -1.944 1.00 0.00 H new ATOM 0 HE22 GLN A 40 11.737 -3.893 -1.523 1.00 0.00 H new ATOM 623 N VAL A 41 4.814 -3.259 -1.391 1.00 0.00 N ATOM 624 CA VAL A 41 3.567 -3.893 -0.979 1.00 0.00 C ATOM 625 C VAL A 41 3.318 -5.176 -1.763 1.00 0.00 C ATOM 626 O VAL A 41 2.823 -6.163 -1.219 1.00 0.00 O ATOM 627 CB VAL A 41 2.367 -2.946 -1.169 1.00 0.00 C ATOM 628 CG1 VAL A 41 1.059 -3.689 -0.940 1.00 0.00 C ATOM 629 CG2 VAL A 41 2.480 -1.749 -0.238 1.00 0.00 C ATOM 0 H VAL A 41 4.717 -2.285 -1.679 1.00 0.00 H new ATOM 0 HA VAL A 41 3.667 -4.132 0.080 1.00 0.00 H new ATOM 0 HB VAL A 41 2.374 -2.580 -2.196 1.00 0.00 H new ATOM 0 HG11 VAL A 41 0.222 -3.004 -1.078 1.00 0.00 H new ATOM 0 HG12 VAL A 41 0.977 -4.510 -1.652 1.00 0.00 H new ATOM 0 HG13 VAL A 41 1.039 -4.086 0.075 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.624 -1.091 -0.386 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.499 -2.093 0.796 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.398 -1.204 -0.456 1.00 0.00 H new ATOM 639 N VAL A 42 3.664 -5.156 -3.047 1.00 0.00 N ATOM 640 CA VAL A 42 3.479 -6.318 -3.907 1.00 0.00 C ATOM 641 C VAL A 42 4.525 -7.389 -3.616 1.00 0.00 C ATOM 642 O VAL A 42 4.190 -8.535 -3.315 1.00 0.00 O ATOM 643 CB VAL A 42 3.556 -5.933 -5.396 1.00 0.00 C ATOM 644 CG1 VAL A 42 3.709 -7.174 -6.262 1.00 0.00 C ATOM 645 CG2 VAL A 42 2.325 -5.137 -5.804 1.00 0.00 C ATOM 0 H VAL A 42 4.074 -4.347 -3.514 1.00 0.00 H new ATOM 0 HA VAL A 42 2.487 -6.715 -3.693 1.00 0.00 H new ATOM 0 HB VAL A 42 4.434 -5.305 -5.546 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.762 -6.882 -7.311 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.623 -7.700 -5.986 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.852 -7.831 -6.111 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.396 -4.873 -6.859 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.431 -5.739 -5.640 1.00 0.00 H new ATOM 0 HG23 VAL A 42 2.265 -4.228 -5.206 1.00 0.00 H new ATOM 655 N THR A 43 5.796 -7.008 -3.707 1.00 0.00 N ATOM 656 CA THR A 43 6.892 -7.934 -3.454 1.00 0.00 C ATOM 657 C THR A 43 6.696 -8.671 -2.134 1.00 0.00 C ATOM 658 O THR A 43 6.888 -9.884 -2.056 1.00 0.00 O ATOM 659 CB THR A 43 8.248 -7.205 -3.426 1.00 0.00 C ATOM 660 OG1 THR A 43 8.446 -6.490 -4.650 1.00 0.00 O ATOM 661 CG2 THR A 43 9.388 -8.191 -3.219 1.00 0.00 C ATOM 0 H THR A 43 6.091 -6.063 -3.954 1.00 0.00 H new ATOM 0 HA THR A 43 6.892 -8.654 -4.272 1.00 0.00 H new ATOM 0 HB THR A 43 8.240 -6.502 -2.593 1.00 0.00 H new ATOM 0 HG1 THR A 43 7.907 -5.671 -4.641 1.00 0.00 H new ATOM 0 HG21 THR A 43 10.336 -7.653 -3.203 1.00 0.00 H new ATOM 0 HG22 THR A 43 9.250 -8.713 -2.272 1.00 0.00 H new ATOM 0 HG23 THR A 43 9.396 -8.915 -4.034 1.00 0.00 H new ATOM 669 N GLU A 44 6.311 -7.930 -1.100 1.00 0.00 N ATOM 670 CA GLU A 44 6.089 -8.515 0.218 1.00 0.00 C ATOM 671 C GLU A 44 4.936 -9.513 0.182 1.00 0.00 C ATOM 672 O GLU A 44 5.061 -10.641 0.660 1.00 0.00 O ATOM 673 CB GLU A 44 5.799 -7.418 1.245 1.00 0.00 C ATOM 674 CG GLU A 44 5.728 -7.927 2.675 1.00 0.00 C ATOM 675 CD GLU A 44 6.158 -6.884 3.687 1.00 0.00 C ATOM 676 OE1 GLU A 44 7.088 -6.109 3.380 1.00 0.00 O ATOM 677 OE2 GLU A 44 5.565 -6.842 4.785 1.00 0.00 O ATOM 0 H GLU A 44 6.146 -6.925 -1.149 1.00 0.00 H new ATOM 0 HA GLU A 44 6.996 -9.045 0.511 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.574 -6.655 1.178 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.855 -6.936 0.992 1.00 0.00 H new ATOM 0 HG2 GLU A 44 4.708 -8.242 2.894 1.00 0.00 H new ATOM 0 HG3 GLU A 44 6.362 -8.808 2.775 1.00 0.00 H new ATOM 684 N LEU A 45 3.812 -9.089 -0.385 1.00 0.00 N ATOM 685 CA LEU A 45 2.634 -9.945 -0.483 1.00 0.00 C ATOM 686 C LEU A 45 3.003 -11.318 -1.035 1.00 0.00 C ATOM 687 O LEU A 45 2.785 -12.340 -0.383 1.00 0.00 O ATOM 688 CB LEU A 45 1.577 -9.291 -1.375 1.00 0.00 C ATOM 689 CG LEU A 45 0.726 -8.203 -0.720 1.00 0.00 C ATOM 690 CD1 LEU A 45 0.087 -7.316 -1.777 1.00 0.00 C ATOM 691 CD2 LEU A 45 -0.339 -8.825 0.172 1.00 0.00 C ATOM 0 H LEU A 45 3.691 -8.158 -0.784 1.00 0.00 H new ATOM 0 HA LEU A 45 2.225 -10.075 0.519 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.078 -8.860 -2.242 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.912 -10.070 -1.747 1.00 0.00 H new ATOM 0 HG LEU A 45 1.375 -7.584 -0.101 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.515 -6.548 -1.292 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.866 -6.843 -2.375 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.549 -7.921 -2.423 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.936 -8.036 0.630 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.985 -9.467 -0.426 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.140 -9.417 0.952 1.00 0.00 H new ATOM 703 N LEU A 46 3.565 -11.335 -2.238 1.00 0.00 N ATOM 704 CA LEU A 46 3.967 -12.583 -2.878 1.00 0.00 C ATOM 705 C LEU A 46 4.673 -13.501 -1.885 1.00 0.00 C ATOM 706 O LEU A 46 4.463 -14.713 -1.890 1.00 0.00 O ATOM 707 CB LEU A 46 4.886 -12.296 -4.067 1.00 0.00 C ATOM 708 CG LEU A 46 4.249 -11.561 -5.246 1.00 0.00 C ATOM 709 CD1 LEU A 46 5.320 -10.953 -6.138 1.00 0.00 C ATOM 710 CD2 LEU A 46 3.359 -12.503 -6.044 1.00 0.00 C ATOM 0 H LEU A 46 3.753 -10.498 -2.791 1.00 0.00 H new ATOM 0 HA LEU A 46 3.068 -13.086 -3.234 1.00 0.00 H new ATOM 0 HB2 LEU A 46 5.732 -11.708 -3.713 1.00 0.00 H new ATOM 0 HB3 LEU A 46 5.286 -13.243 -4.429 1.00 0.00 H new ATOM 0 HG LEU A 46 3.630 -10.754 -4.854 1.00 0.00 H new ATOM 0 HD11 LEU A 46 4.847 -10.434 -6.972 1.00 0.00 H new ATOM 0 HD12 LEU A 46 5.916 -10.246 -5.561 1.00 0.00 H new ATOM 0 HD13 LEU A 46 5.966 -11.743 -6.521 1.00 0.00 H new ATOM 0 HD21 LEU A 46 2.914 -11.963 -6.879 1.00 0.00 H new ATOM 0 HD22 LEU A 46 3.956 -13.332 -6.425 1.00 0.00 H new ATOM 0 HD23 LEU A 46 2.569 -12.890 -5.400 1.00 0.00 H new ATOM 722 N GLN A 47 5.507 -12.913 -1.033 1.00 0.00 N ATOM 723 CA GLN A 47 6.242 -13.679 -0.033 1.00 0.00 C ATOM 724 C GLN A 47 5.311 -14.164 1.073 1.00 0.00 C ATOM 725 O GLN A 47 5.166 -15.367 1.294 1.00 0.00 O ATOM 726 CB GLN A 47 7.366 -12.831 0.565 1.00 0.00 C ATOM 727 CG GLN A 47 8.498 -12.546 -0.410 1.00 0.00 C ATOM 728 CD GLN A 47 9.802 -12.218 0.290 1.00 0.00 C ATOM 729 OE1 GLN A 47 10.571 -13.111 0.645 1.00 0.00 O ATOM 730 NE2 GLN A 47 10.057 -10.931 0.493 1.00 0.00 N ATOM 0 H GLN A 47 5.690 -11.910 -1.015 1.00 0.00 H new ATOM 0 HA GLN A 47 6.676 -14.549 -0.525 1.00 0.00 H new ATOM 0 HB2 GLN A 47 6.951 -11.885 0.913 1.00 0.00 H new ATOM 0 HB3 GLN A 47 7.770 -13.342 1.439 1.00 0.00 H new ATOM 0 HG2 GLN A 47 8.644 -13.413 -1.055 1.00 0.00 H new ATOM 0 HG3 GLN A 47 8.216 -11.713 -1.054 1.00 0.00 H new ATOM 0 HE21 GLN A 47 9.391 -10.224 0.182 1.00 0.00 H new ATOM 0 HE22 GLN A 47 10.919 -10.649 0.960 1.00 0.00 H new