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 Single : A 9 THR OG1 : rot 26:sc= 0.0339 USER MOD Single : A 13 MET CE :methyl -159:sc= -3.48! (180deg=-4.47!) USER MOD Single : A 15 HIS : no HD1:sc= -0.584 X(o=-0.58,f=-0.18) USER MOD Single : A 19 MET CE :methyl 159:sc= -5.99! (180deg=-6.8!) 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 27 ASN : amide:sc= -5.21! C(o=-5.2!,f=-5.7!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00134) USER MOD Single : A 34 HIS : no HD1:sc= -5.34! C(o=-5.3!,f=-6!) USER MOD Single : A 35 ASN : amide:sc= -0.423 K(o=-0.42,f=-3!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.049 K(o=-0.049,f=-1.3) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 THR OG1 : rot 80:sc= 0.724 USER MOD Single : A 47 GLN : amide:sc= -2.21 K(o=-2.2,f=-6.2!) USER MOD ----------------------------------------------------------------- ATOM 83 N THR A 9 -4.864 6.373 -1.124 1.00 0.00 N ATOM 84 CA THR A 9 -5.216 5.061 -0.598 1.00 0.00 C ATOM 85 C THR A 9 -5.939 4.224 -1.647 1.00 0.00 C ATOM 86 O THR A 9 -5.555 3.087 -1.920 1.00 0.00 O ATOM 87 CB THR A 9 -6.107 5.177 0.653 1.00 0.00 C ATOM 88 OG1 THR A 9 -5.400 5.857 1.697 1.00 0.00 O ATOM 89 CG2 THR A 9 -6.540 3.802 1.139 1.00 0.00 C ATOM 0 HA THR A 9 -4.282 4.570 -0.325 1.00 0.00 H new ATOM 0 HB THR A 9 -6.997 5.747 0.386 1.00 0.00 H new ATOM 0 HG1 THR A 9 -4.719 6.442 1.304 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.168 3.910 2.023 1.00 0.00 H new ATOM 0 HG22 THR A 9 -7.103 3.299 0.353 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.659 3.211 1.390 1.00 0.00 H new ATOM 97 N ALA A 10 -6.988 4.794 -2.232 1.00 0.00 N ATOM 98 CA ALA A 10 -7.763 4.101 -3.253 1.00 0.00 C ATOM 99 C ALA A 10 -6.880 3.688 -4.426 1.00 0.00 C ATOM 100 O ALA A 10 -6.901 2.535 -4.855 1.00 0.00 O ATOM 101 CB ALA A 10 -8.907 4.980 -3.735 1.00 0.00 C ATOM 0 H ALA A 10 -7.320 5.734 -2.016 1.00 0.00 H new ATOM 0 HA ALA A 10 -8.178 3.197 -2.808 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.477 4.449 -4.497 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.560 5.221 -2.896 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.505 5.901 -4.158 1.00 0.00 H new ATOM 107 N ALA A 11 -6.106 4.638 -4.941 1.00 0.00 N ATOM 108 CA ALA A 11 -5.216 4.372 -6.064 1.00 0.00 C ATOM 109 C ALA A 11 -4.569 2.997 -5.939 1.00 0.00 C ATOM 110 O ALA A 11 -4.779 2.122 -6.780 1.00 0.00 O ATOM 111 CB ALA A 11 -4.148 5.452 -6.158 1.00 0.00 C ATOM 0 H ALA A 11 -6.078 5.598 -4.598 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.811 4.383 -6.977 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.490 5.241 -7.001 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.623 6.422 -6.303 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.564 5.468 -5.238 1.00 0.00 H new ATOM 117 N LEU A 12 -3.783 2.812 -4.884 1.00 0.00 N ATOM 118 CA LEU A 12 -3.104 1.542 -4.649 1.00 0.00 C ATOM 119 C LEU A 12 -4.112 0.413 -4.461 1.00 0.00 C ATOM 120 O LEU A 12 -4.051 -0.607 -5.148 1.00 0.00 O ATOM 121 CB LEU A 12 -2.201 1.644 -3.418 1.00 0.00 C ATOM 122 CG LEU A 12 -0.924 2.468 -3.590 1.00 0.00 C ATOM 123 CD1 LEU A 12 -0.061 1.889 -4.699 1.00 0.00 C ATOM 124 CD2 LEU A 12 -1.263 3.923 -3.879 1.00 0.00 C ATOM 0 H LEU A 12 -3.600 3.525 -4.178 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.493 1.318 -5.523 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.781 2.075 -2.601 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.921 0.636 -3.113 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.359 2.426 -2.659 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.843 2.488 -4.807 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.211 0.863 -4.450 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.617 1.900 -5.636 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.342 4.494 -3.998 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.850 3.985 -4.795 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.840 4.334 -3.050 1.00 0.00 H new ATOM 136 N MET A 13 -5.040 0.604 -3.529 1.00 0.00 N ATOM 137 CA MET A 13 -6.064 -0.398 -3.254 1.00 0.00 C ATOM 138 C MET A 13 -6.523 -1.074 -4.542 1.00 0.00 C ATOM 139 O MET A 13 -6.843 -2.262 -4.551 1.00 0.00 O ATOM 140 CB MET A 13 -7.259 0.244 -2.547 1.00 0.00 C ATOM 141 CG MET A 13 -7.144 0.238 -1.032 1.00 0.00 C ATOM 142 SD MET A 13 -5.462 0.555 -0.462 1.00 0.00 S ATOM 143 CE MET A 13 -5.266 -0.747 0.753 1.00 0.00 C ATOM 0 H MET A 13 -5.104 1.443 -2.952 1.00 0.00 H new ATOM 0 HA MET A 13 -5.630 -1.156 -2.602 1.00 0.00 H new ATOM 0 HB2 MET A 13 -7.364 1.273 -2.891 1.00 0.00 H new ATOM 0 HB3 MET A 13 -8.168 -0.283 -2.836 1.00 0.00 H new ATOM 0 HG2 MET A 13 -7.812 0.993 -0.618 1.00 0.00 H new ATOM 0 HG3 MET A 13 -7.477 -0.727 -0.650 1.00 0.00 H new ATOM 0 HE1 MET A 13 -4.466 -0.482 1.445 1.00 0.00 H new ATOM 0 HE2 MET A 13 -6.197 -0.872 1.305 1.00 0.00 H new ATOM 0 HE3 MET A 13 -5.015 -1.680 0.249 1.00 0.00 H new ATOM 153 N ALA A 14 -6.553 -0.308 -5.628 1.00 0.00 N ATOM 154 CA ALA A 14 -6.972 -0.834 -6.922 1.00 0.00 C ATOM 155 C ALA A 14 -5.944 -1.816 -7.474 1.00 0.00 C ATOM 156 O ALA A 14 -6.270 -2.962 -7.784 1.00 0.00 O ATOM 157 CB ALA A 14 -7.199 0.304 -7.906 1.00 0.00 C ATOM 0 H ALA A 14 -6.292 0.678 -5.638 1.00 0.00 H new ATOM 0 HA ALA A 14 -7.910 -1.371 -6.782 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.511 -0.103 -8.868 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -7.975 0.967 -7.523 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.273 0.865 -8.033 1.00 0.00 H new ATOM 163 N HIS A 15 -4.701 -1.360 -7.594 1.00 0.00 N ATOM 164 CA HIS A 15 -3.625 -2.199 -8.110 1.00 0.00 C ATOM 165 C HIS A 15 -3.740 -3.621 -7.570 1.00 0.00 C ATOM 166 O HIS A 15 -3.775 -4.586 -8.335 1.00 0.00 O ATOM 167 CB HIS A 15 -2.266 -1.607 -7.737 1.00 0.00 C ATOM 168 CG HIS A 15 -1.973 -0.305 -8.415 1.00 0.00 C ATOM 169 ND1 HIS A 15 -2.556 0.071 -9.607 1.00 0.00 N ATOM 170 CD2 HIS A 15 -1.153 0.713 -8.062 1.00 0.00 C ATOM 171 CE1 HIS A 15 -2.107 1.262 -9.958 1.00 0.00 C ATOM 172 NE2 HIS A 15 -1.254 1.674 -9.037 1.00 0.00 N ATOM 0 H HIS A 15 -4.414 -0.414 -7.341 1.00 0.00 H new ATOM 0 HA HIS A 15 -3.712 -2.234 -9.196 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.226 -1.462 -6.657 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -1.485 -2.323 -7.991 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.535 0.760 -7.178 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -2.389 1.807 -10.847 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -0.752 2.562 -9.049 1.00 0.00 H new ATOM 181 N LEU A 16 -3.797 -3.745 -6.248 1.00 0.00 N ATOM 182 CA LEU A 16 -3.907 -5.050 -5.606 1.00 0.00 C ATOM 183 C LEU A 16 -5.146 -5.794 -6.093 1.00 0.00 C ATOM 184 O LEU A 16 -5.043 -6.830 -6.749 1.00 0.00 O ATOM 185 CB LEU A 16 -3.960 -4.889 -4.085 1.00 0.00 C ATOM 186 CG LEU A 16 -2.646 -4.502 -3.405 1.00 0.00 C ATOM 187 CD1 LEU A 16 -1.552 -5.498 -3.753 1.00 0.00 C ATOM 188 CD2 LEU A 16 -2.234 -3.092 -3.805 1.00 0.00 C ATOM 0 H LEU A 16 -3.769 -2.958 -5.600 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.027 -5.634 -5.873 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.707 -4.132 -3.846 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.307 -5.827 -3.652 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.797 -4.522 -2.326 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.624 -5.207 -3.260 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.845 -6.492 -3.416 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.401 -5.510 -4.832 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.297 -2.833 -3.312 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.101 -3.045 -4.886 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.009 -2.387 -3.504 1.00 0.00 H new ATOM 200 N PHE A 17 -6.318 -5.257 -5.769 1.00 0.00 N ATOM 201 CA PHE A 17 -7.578 -5.870 -6.174 1.00 0.00 C ATOM 202 C PHE A 17 -7.518 -6.323 -7.630 1.00 0.00 C ATOM 203 O PHE A 17 -8.149 -7.309 -8.010 1.00 0.00 O ATOM 204 CB PHE A 17 -8.733 -4.886 -5.982 1.00 0.00 C ATOM 205 CG PHE A 17 -9.325 -4.919 -4.602 1.00 0.00 C ATOM 206 CD1 PHE A 17 -8.575 -4.533 -3.502 1.00 0.00 C ATOM 207 CD2 PHE A 17 -10.632 -5.336 -4.404 1.00 0.00 C ATOM 208 CE1 PHE A 17 -9.117 -4.564 -2.231 1.00 0.00 C ATOM 209 CE2 PHE A 17 -11.179 -5.368 -3.135 1.00 0.00 C ATOM 210 CZ PHE A 17 -10.421 -4.980 -2.048 1.00 0.00 C ATOM 0 H PHE A 17 -6.421 -4.399 -5.227 1.00 0.00 H new ATOM 0 HA PHE A 17 -7.747 -6.745 -5.546 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -8.379 -3.877 -6.193 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -9.514 -5.108 -6.709 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -7.556 -4.204 -3.640 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -11.230 -5.639 -5.251 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -8.521 -4.263 -1.382 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -12.198 -5.696 -2.994 1.00 0.00 H new ATOM 0 HZ PHE A 17 -10.847 -5.002 -1.056 1.00 0.00 H new ATOM 220 N GLU A 18 -6.756 -5.595 -8.440 1.00 0.00 N ATOM 221 CA GLU A 18 -6.615 -5.921 -9.854 1.00 0.00 C ATOM 222 C GLU A 18 -5.764 -7.174 -10.041 1.00 0.00 C ATOM 223 O GLU A 18 -6.212 -8.160 -10.625 1.00 0.00 O ATOM 224 CB GLU A 18 -5.989 -4.748 -10.611 1.00 0.00 C ATOM 225 CG GLU A 18 -6.994 -3.688 -11.029 1.00 0.00 C ATOM 226 CD GLU A 18 -8.221 -4.278 -11.697 1.00 0.00 C ATOM 227 OE1 GLU A 18 -8.092 -4.789 -12.829 1.00 0.00 O ATOM 228 OE2 GLU A 18 -9.310 -4.229 -11.088 1.00 0.00 O ATOM 0 H GLU A 18 -6.227 -4.776 -8.141 1.00 0.00 H new ATOM 0 HA GLU A 18 -7.609 -6.114 -10.257 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.227 -4.287 -9.983 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -5.484 -5.128 -11.499 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -7.301 -3.118 -10.152 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -6.514 -2.987 -11.713 1.00 0.00 H new ATOM 235 N MET A 19 -4.533 -7.126 -9.542 1.00 0.00 N ATOM 236 CA MET A 19 -3.619 -8.256 -9.654 1.00 0.00 C ATOM 237 C MET A 19 -4.289 -9.545 -9.187 1.00 0.00 C ATOM 238 O MET A 19 -4.499 -10.467 -9.974 1.00 0.00 O ATOM 239 CB MET A 19 -2.353 -7.999 -8.833 1.00 0.00 C ATOM 240 CG MET A 19 -1.371 -7.057 -9.510 1.00 0.00 C ATOM 241 SD MET A 19 -0.028 -6.552 -8.418 1.00 0.00 S ATOM 242 CE MET A 19 -0.779 -5.159 -7.579 1.00 0.00 C ATOM 0 H MET A 19 -4.146 -6.317 -9.056 1.00 0.00 H new ATOM 0 HA MET A 19 -3.346 -8.368 -10.703 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.635 -7.583 -7.866 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.857 -8.950 -8.638 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.954 -7.545 -10.391 1.00 0.00 H new ATOM 0 HG3 MET A 19 -1.904 -6.172 -9.858 1.00 0.00 H new ATOM 0 HE1 MET A 19 -0.254 -4.972 -6.642 1.00 0.00 H new ATOM 0 HE2 MET A 19 -0.715 -4.275 -8.213 1.00 0.00 H new ATOM 0 HE3 MET A 19 -1.826 -5.381 -7.370 1.00 0.00 H new ATOM 252 N GLY A 20 -4.621 -9.602 -7.901 1.00 0.00 N ATOM 253 CA GLY A 20 -5.263 -10.782 -7.352 1.00 0.00 C ATOM 254 C GLY A 20 -5.179 -10.838 -5.840 1.00 0.00 C ATOM 255 O GLY A 20 -5.054 -11.915 -5.257 1.00 0.00 O ATOM 0 H GLY A 20 -4.457 -8.852 -7.229 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -6.310 -10.796 -7.655 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.797 -11.674 -7.772 1.00 0.00 H new ATOM 259 N PHE A 21 -5.246 -9.674 -5.202 1.00 0.00 N ATOM 260 CA PHE A 21 -5.174 -9.594 -3.748 1.00 0.00 C ATOM 261 C PHE A 21 -6.373 -8.837 -3.185 1.00 0.00 C ATOM 262 O PHE A 21 -6.539 -7.642 -3.434 1.00 0.00 O ATOM 263 CB PHE A 21 -3.875 -8.908 -3.317 1.00 0.00 C ATOM 264 CG PHE A 21 -2.639 -9.597 -3.820 1.00 0.00 C ATOM 265 CD1 PHE A 21 -2.070 -10.638 -3.105 1.00 0.00 C ATOM 266 CD2 PHE A 21 -2.044 -9.201 -5.007 1.00 0.00 C ATOM 267 CE1 PHE A 21 -0.933 -11.274 -3.564 1.00 0.00 C ATOM 268 CE2 PHE A 21 -0.906 -9.834 -5.472 1.00 0.00 C ATOM 269 CZ PHE A 21 -0.349 -10.871 -4.749 1.00 0.00 C ATOM 0 H PHE A 21 -5.350 -8.773 -5.669 1.00 0.00 H new ATOM 0 HA PHE A 21 -5.189 -10.609 -3.352 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -3.880 -7.879 -3.677 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.840 -8.865 -2.228 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.521 -10.956 -2.177 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -2.474 -8.389 -5.575 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -0.501 -12.085 -2.997 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.453 -9.518 -6.400 1.00 0.00 H new ATOM 0 HZ PHE A 21 0.541 -11.365 -5.109 1.00 0.00 H new ATOM 279 N CYS A 22 -7.205 -9.540 -2.425 1.00 0.00 N ATOM 280 CA CYS A 22 -8.390 -8.936 -1.827 1.00 0.00 C ATOM 281 C CYS A 22 -8.168 -8.656 -0.344 1.00 0.00 C ATOM 282 O CYS A 22 -9.062 -8.862 0.477 1.00 0.00 O ATOM 283 CB CYS A 22 -9.602 -9.851 -2.009 1.00 0.00 C ATOM 284 SG CYS A 22 -9.991 -10.225 -3.735 1.00 0.00 S ATOM 0 H CYS A 22 -7.081 -10.529 -2.208 1.00 0.00 H new ATOM 0 HA CYS A 22 -8.579 -7.989 -2.333 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -9.422 -10.785 -1.478 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -10.470 -9.383 -1.545 1.00 0.00 H new ATOM 0 HG CYS A 22 -11.029 -11.006 -3.786 1.00 0.00 H new ATOM 290 N ASP A 23 -6.971 -8.186 -0.009 1.00 0.00 N ATOM 291 CA ASP A 23 -6.631 -7.878 1.375 1.00 0.00 C ATOM 292 C ASP A 23 -6.468 -6.374 1.572 1.00 0.00 C ATOM 293 O ASP A 23 -5.351 -5.855 1.567 1.00 0.00 O ATOM 294 CB ASP A 23 -5.345 -8.601 1.779 1.00 0.00 C ATOM 295 CG ASP A 23 -5.473 -10.108 1.682 1.00 0.00 C ATOM 296 OD1 ASP A 23 -5.683 -10.614 0.560 1.00 0.00 O ATOM 297 OD2 ASP A 23 -5.364 -10.782 2.728 1.00 0.00 O ATOM 0 H ASP A 23 -6.220 -8.010 -0.677 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.447 -8.223 2.010 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -4.528 -8.267 1.140 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.083 -8.327 2.801 1.00 0.00 H new ATOM 302 N ARG A 24 -7.588 -5.680 1.746 1.00 0.00 N ATOM 303 CA ARG A 24 -7.569 -4.236 1.943 1.00 0.00 C ATOM 304 C ARG A 24 -7.062 -3.884 3.338 1.00 0.00 C ATOM 305 O ARG A 24 -6.226 -2.995 3.498 1.00 0.00 O ATOM 306 CB ARG A 24 -8.968 -3.653 1.735 1.00 0.00 C ATOM 307 CG ARG A 24 -8.991 -2.135 1.662 1.00 0.00 C ATOM 308 CD ARG A 24 -10.405 -1.607 1.475 1.00 0.00 C ATOM 309 NE ARG A 24 -10.422 -0.324 0.778 1.00 0.00 N ATOM 310 CZ ARG A 24 -10.215 0.842 1.379 1.00 0.00 C ATOM 311 NH1 ARG A 24 -9.975 0.886 2.682 1.00 0.00 N ATOM 312 NH2 ARG A 24 -10.246 1.967 0.676 1.00 0.00 N ATOM 0 H ARG A 24 -8.520 -6.095 1.755 1.00 0.00 H new ATOM 0 HA ARG A 24 -6.890 -3.803 1.209 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.388 -4.059 0.815 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.613 -3.979 2.551 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.564 -1.719 2.575 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -8.364 -1.800 0.836 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.992 -2.333 0.912 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.883 -1.497 2.449 1.00 0.00 H new ATOM 0 HE ARG A 24 -10.603 -0.323 -0.226 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.949 0.023 3.225 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -9.816 1.783 3.141 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.429 1.937 -0.327 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.087 2.862 1.139 1.00 0.00 H new ATOM 326 N GLN A 25 -7.574 -4.587 4.343 1.00 0.00 N ATOM 327 CA GLN A 25 -7.173 -4.347 5.724 1.00 0.00 C ATOM 328 C GLN A 25 -5.670 -4.540 5.897 1.00 0.00 C ATOM 329 O GLN A 25 -5.024 -3.817 6.656 1.00 0.00 O ATOM 330 CB GLN A 25 -7.931 -5.284 6.667 1.00 0.00 C ATOM 331 CG GLN A 25 -7.788 -6.754 6.309 1.00 0.00 C ATOM 332 CD GLN A 25 -8.167 -7.673 7.453 1.00 0.00 C ATOM 333 OE1 GLN A 25 -9.339 -7.783 7.814 1.00 0.00 O ATOM 334 NE2 GLN A 25 -7.175 -8.339 8.031 1.00 0.00 N ATOM 0 H GLN A 25 -8.267 -5.327 4.227 1.00 0.00 H new ATOM 0 HA GLN A 25 -7.419 -3.315 5.973 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -7.572 -5.130 7.685 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -8.988 -5.018 6.658 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -8.416 -6.977 5.446 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.758 -6.954 6.014 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -6.218 -8.218 7.700 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -7.370 -8.972 8.807 1.00 0.00 H new ATOM 343 N LEU A 26 -5.120 -5.520 5.188 1.00 0.00 N ATOM 344 CA LEU A 26 -3.692 -5.809 5.262 1.00 0.00 C ATOM 345 C LEU A 26 -2.893 -4.835 4.402 1.00 0.00 C ATOM 346 O LEU A 26 -2.051 -4.093 4.905 1.00 0.00 O ATOM 347 CB LEU A 26 -3.418 -7.246 4.814 1.00 0.00 C ATOM 348 CG LEU A 26 -1.983 -7.743 4.994 1.00 0.00 C ATOM 349 CD1 LEU A 26 -1.619 -7.800 6.469 1.00 0.00 C ATOM 350 CD2 LEU A 26 -1.807 -9.108 4.345 1.00 0.00 C ATOM 0 H LEU A 26 -5.641 -6.128 4.556 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.377 -5.692 6.299 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.083 -7.910 5.365 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.682 -7.333 3.760 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.310 -7.040 4.503 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.594 -8.156 6.577 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.705 -6.804 6.904 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.296 -8.481 6.985 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.780 -9.447 4.483 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.489 -9.821 4.807 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.025 -9.035 3.280 1.00 0.00 H new ATOM 362 N ASN A 27 -3.166 -4.842 3.101 1.00 0.00 N ATOM 363 CA ASN A 27 -2.475 -3.957 2.170 1.00 0.00 C ATOM 364 C ASN A 27 -2.156 -2.618 2.827 1.00 0.00 C ATOM 365 O ASN A 27 -0.992 -2.233 2.944 1.00 0.00 O ATOM 366 CB ASN A 27 -3.326 -3.734 0.918 1.00 0.00 C ATOM 367 CG ASN A 27 -3.407 -4.972 0.046 1.00 0.00 C ATOM 368 OD1 ASN A 27 -2.477 -5.778 0.005 1.00 0.00 O ATOM 369 ND2 ASN A 27 -4.523 -5.129 -0.656 1.00 0.00 N ATOM 0 H ASN A 27 -3.861 -5.450 2.668 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.537 -4.433 1.883 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.332 -3.435 1.214 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -2.906 -2.912 0.339 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.635 -5.943 -1.260 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.268 -4.435 -0.591 1.00 0.00 H new ATOM 376 N LEU A 28 -3.197 -1.913 3.256 1.00 0.00 N ATOM 377 CA LEU A 28 -3.029 -0.616 3.902 1.00 0.00 C ATOM 378 C LEU A 28 -1.769 -0.595 4.761 1.00 0.00 C ATOM 379 O LEU A 28 -0.856 0.196 4.524 1.00 0.00 O ATOM 380 CB LEU A 28 -4.251 -0.290 4.762 1.00 0.00 C ATOM 381 CG LEU A 28 -5.391 0.446 4.057 1.00 0.00 C ATOM 382 CD1 LEU A 28 -6.714 0.177 4.756 1.00 0.00 C ATOM 383 CD2 LEU A 28 -5.108 1.940 4.003 1.00 0.00 C ATOM 0 H LEU A 28 -4.166 -2.218 3.168 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.929 0.140 3.123 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.644 -1.222 5.168 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.924 0.314 5.608 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.462 0.073 3.035 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.513 0.709 4.240 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.922 -0.893 4.742 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.657 0.522 5.789 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.930 2.448 3.498 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.009 2.329 5.017 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.182 2.115 3.456 1.00 0.00 H new ATOM 395 N ARG A 29 -1.725 -1.472 5.760 1.00 0.00 N ATOM 396 CA ARG A 29 -0.576 -1.555 6.654 1.00 0.00 C ATOM 397 C ARG A 29 0.730 -1.499 5.867 1.00 0.00 C ATOM 398 O ARG A 29 1.660 -0.780 6.237 1.00 0.00 O ATOM 399 CB ARG A 29 -0.634 -2.844 7.475 1.00 0.00 C ATOM 400 CG ARG A 29 0.088 -2.749 8.809 1.00 0.00 C ATOM 401 CD ARG A 29 0.402 -4.126 9.371 1.00 0.00 C ATOM 402 NE ARG A 29 0.899 -4.057 10.743 1.00 0.00 N ATOM 403 CZ ARG A 29 2.154 -3.757 11.056 1.00 0.00 C ATOM 404 NH1 ARG A 29 3.036 -3.498 10.100 1.00 0.00 N ATOM 405 NH2 ARG A 29 2.530 -3.714 12.328 1.00 0.00 N ATOM 0 H ARG A 29 -2.472 -2.134 5.970 1.00 0.00 H new ATOM 0 HA ARG A 29 -0.610 -0.700 7.329 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -1.677 -3.104 7.654 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -0.198 -3.656 6.893 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.013 -2.186 8.684 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -0.528 -2.197 9.519 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.496 -4.743 9.341 1.00 0.00 H new ATOM 0 HD3 ARG A 29 1.145 -4.614 8.740 1.00 0.00 H new ATOM 0 HE ARG A 29 0.246 -4.250 11.502 1.00 0.00 H new ATOM 0 HH11 ARG A 29 2.751 -3.529 9.121 1.00 0.00 H new ATOM 0 HH12 ARG A 29 3.999 -3.268 10.344 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.855 -3.912 13.066 1.00 0.00 H new ATOM 0 HH22 ARG A 29 3.494 -3.483 12.567 1.00 0.00 H new ATOM 419 N LEU A 30 0.794 -2.261 4.781 1.00 0.00 N ATOM 420 CA LEU A 30 1.986 -2.299 3.942 1.00 0.00 C ATOM 421 C LEU A 30 2.171 -0.980 3.198 1.00 0.00 C ATOM 422 O LEU A 30 3.289 -0.479 3.069 1.00 0.00 O ATOM 423 CB LEU A 30 1.893 -3.453 2.942 1.00 0.00 C ATOM 424 CG LEU A 30 2.223 -4.843 3.488 1.00 0.00 C ATOM 425 CD1 LEU A 30 1.785 -5.919 2.507 1.00 0.00 C ATOM 426 CD2 LEU A 30 3.711 -4.961 3.782 1.00 0.00 C ATOM 0 H LEU A 30 0.034 -2.861 4.461 1.00 0.00 H new ATOM 0 HA LEU A 30 2.850 -2.455 4.588 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.882 -3.475 2.536 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.566 -3.242 2.111 1.00 0.00 H new ATOM 0 HG LEU A 30 1.676 -4.985 4.420 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.028 -6.901 2.912 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.709 -5.849 2.346 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.304 -5.779 1.558 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.927 -5.956 4.170 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.277 -4.798 2.865 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.996 -4.213 4.522 1.00 0.00 H new ATOM 438 N LEU A 31 1.068 -0.421 2.713 1.00 0.00 N ATOM 439 CA LEU A 31 1.107 0.842 1.984 1.00 0.00 C ATOM 440 C LEU A 31 1.656 1.961 2.863 1.00 0.00 C ATOM 441 O LEU A 31 2.721 2.515 2.589 1.00 0.00 O ATOM 442 CB LEU A 31 -0.291 1.209 1.484 1.00 0.00 C ATOM 443 CG LEU A 31 -0.937 0.221 0.512 1.00 0.00 C ATOM 444 CD1 LEU A 31 -2.320 0.703 0.102 1.00 0.00 C ATOM 445 CD2 LEU A 31 -0.055 0.022 -0.711 1.00 0.00 C ATOM 0 H LEU A 31 0.135 -0.822 2.811 1.00 0.00 H new ATOM 0 HA LEU A 31 1.771 0.719 1.128 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.947 1.319 2.348 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.237 2.183 0.998 1.00 0.00 H new ATOM 0 HG LEU A 31 -1.044 -0.739 1.017 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.764 -0.013 -0.590 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.951 0.793 0.986 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.237 1.675 -0.385 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.531 -0.684 -1.392 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.085 0.977 -1.218 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.914 -0.369 -0.401 1.00 0.00 H new ATOM 457 N LYS A 32 0.923 2.288 3.921 1.00 0.00 N ATOM 458 CA LYS A 32 1.336 3.339 4.844 1.00 0.00 C ATOM 459 C LYS A 32 2.782 3.137 5.286 1.00 0.00 C ATOM 460 O LYS A 32 3.468 4.090 5.657 1.00 0.00 O ATOM 461 CB LYS A 32 0.417 3.363 6.067 1.00 0.00 C ATOM 462 CG LYS A 32 -0.907 4.066 5.819 1.00 0.00 C ATOM 463 CD LYS A 32 -1.772 4.082 7.068 1.00 0.00 C ATOM 464 CE LYS A 32 -2.749 5.247 7.054 1.00 0.00 C ATOM 465 NZ LYS A 32 -3.669 5.213 8.225 1.00 0.00 N ATOM 0 H LYS A 32 0.039 1.840 4.161 1.00 0.00 H new ATOM 0 HA LYS A 32 1.263 4.294 4.324 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.221 2.339 6.384 1.00 0.00 H new ATOM 0 HB3 LYS A 32 0.933 3.858 6.889 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.721 5.089 5.491 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.441 3.564 5.012 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.323 3.144 7.142 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.137 4.149 7.951 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.195 6.186 7.054 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -3.332 5.221 6.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -4.319 6.023 8.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -4.216 4.329 8.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.115 5.263 9.104 1.00 0.00 H new ATOM 479 N LYS A 33 3.241 1.891 5.242 1.00 0.00 N ATOM 480 CA LYS A 33 4.606 1.563 5.635 1.00 0.00 C ATOM 481 C LYS A 33 5.561 1.704 4.453 1.00 0.00 C ATOM 482 O LYS A 33 6.725 2.069 4.623 1.00 0.00 O ATOM 483 CB LYS A 33 4.672 0.139 6.190 1.00 0.00 C ATOM 484 CG LYS A 33 6.079 -0.315 6.539 1.00 0.00 C ATOM 485 CD LYS A 33 6.756 -0.988 5.357 1.00 0.00 C ATOM 486 CE LYS A 33 8.171 -1.428 5.703 1.00 0.00 C ATOM 487 NZ LYS A 33 9.109 -0.274 5.773 1.00 0.00 N ATOM 0 H LYS A 33 2.687 1.091 4.938 1.00 0.00 H new ATOM 0 HA LYS A 33 4.911 2.263 6.413 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.048 0.077 7.081 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.250 -0.548 5.456 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.671 0.543 6.858 1.00 0.00 H new ATOM 0 HG3 LYS A 33 6.041 -1.007 7.380 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.171 -1.853 5.045 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.784 -0.300 4.512 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.165 -1.950 6.660 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.524 -2.138 4.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 10.066 -0.617 5.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 9.121 0.219 4.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.796 0.383 6.516 1.00 0.00 H new ATOM 501 N HIS A 34 5.061 1.413 3.256 1.00 0.00 N ATOM 502 CA HIS A 34 5.869 1.510 2.046 1.00 0.00 C ATOM 503 C HIS A 34 5.484 2.742 1.232 1.00 0.00 C ATOM 504 O HIS A 34 5.548 2.730 0.004 1.00 0.00 O ATOM 505 CB HIS A 34 5.704 0.250 1.196 1.00 0.00 C ATOM 506 CG HIS A 34 6.280 -0.979 1.828 1.00 0.00 C ATOM 507 ND1 HIS A 34 7.631 -1.153 2.044 1.00 0.00 N ATOM 508 CD2 HIS A 34 5.679 -2.099 2.294 1.00 0.00 C ATOM 509 CE1 HIS A 34 7.836 -2.327 2.614 1.00 0.00 C ATOM 510 NE2 HIS A 34 6.668 -2.921 2.777 1.00 0.00 N ATOM 0 H HIS A 34 4.100 1.108 3.098 1.00 0.00 H new ATOM 0 HA HIS A 34 6.914 1.605 2.343 1.00 0.00 H new ATOM 0 HB2 HIS A 34 4.643 0.087 1.005 1.00 0.00 H new ATOM 0 HB3 HIS A 34 6.181 0.409 0.229 1.00 0.00 H new ATOM 0 HD2 HIS A 34 4.619 -2.307 2.287 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.796 -2.732 2.898 1.00 0.00 H new ATOM 0 HE2 HIS A 34 6.524 -3.841 3.194 1.00 0.00 H new ATOM 519 N ASN A 35 5.084 3.802 1.926 1.00 0.00 N ATOM 520 CA ASN A 35 4.688 5.041 1.267 1.00 0.00 C ATOM 521 C ASN A 35 3.874 4.752 0.010 1.00 0.00 C ATOM 522 O ASN A 35 4.066 5.389 -1.027 1.00 0.00 O ATOM 523 CB ASN A 35 5.922 5.871 0.910 1.00 0.00 C ATOM 524 CG ASN A 35 7.006 5.780 1.967 1.00 0.00 C ATOM 525 OD1 ASN A 35 7.606 4.724 2.167 1.00 0.00 O ATOM 526 ND2 ASN A 35 7.261 6.890 2.650 1.00 0.00 N ATOM 0 H ASN A 35 5.025 3.828 2.944 1.00 0.00 H new ATOM 0 HA ASN A 35 4.066 5.608 1.959 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.321 5.531 -0.046 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.631 6.913 0.781 1.00 0.00 H new ATOM 0 HD21 ASN A 35 7.979 6.890 3.374 1.00 0.00 H new ATOM 0 HD22 ASN A 35 6.739 7.743 2.450 1.00 0.00 H new ATOM 533 N TYR A 36 2.965 3.789 0.108 1.00 0.00 N ATOM 534 CA TYR A 36 2.123 3.414 -1.021 1.00 0.00 C ATOM 535 C TYR A 36 2.971 3.012 -2.224 1.00 0.00 C ATOM 536 O TYR A 36 2.765 3.501 -3.334 1.00 0.00 O ATOM 537 CB TYR A 36 1.197 4.571 -1.400 1.00 0.00 C ATOM 538 CG TYR A 36 0.364 5.083 -0.246 1.00 0.00 C ATOM 539 CD1 TYR A 36 0.931 5.870 0.749 1.00 0.00 C ATOM 540 CD2 TYR A 36 -0.988 4.780 -0.151 1.00 0.00 C ATOM 541 CE1 TYR A 36 0.175 6.339 1.806 1.00 0.00 C ATOM 542 CE2 TYR A 36 -1.752 5.246 0.901 1.00 0.00 C ATOM 543 CZ TYR A 36 -1.166 6.025 1.877 1.00 0.00 C ATOM 544 OH TYR A 36 -1.924 6.491 2.927 1.00 0.00 O ATOM 0 H TYR A 36 2.792 3.253 0.959 1.00 0.00 H new ATOM 0 HA TYR A 36 1.520 2.557 -0.722 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.797 5.391 -1.796 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.533 4.246 -2.201 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.980 6.119 0.695 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -1.450 4.170 -0.913 1.00 0.00 H new ATOM 0 HE1 TYR A 36 0.632 6.948 2.572 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -2.802 5.002 0.959 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.848 6.181 2.826 1.00 0.00 H new ATOM 554 N ASN A 37 3.926 2.117 -1.993 1.00 0.00 N ATOM 555 CA ASN A 37 4.807 1.648 -3.057 1.00 0.00 C ATOM 556 C ASN A 37 4.395 0.259 -3.532 1.00 0.00 C ATOM 557 O ASN A 37 4.933 -0.750 -3.074 1.00 0.00 O ATOM 558 CB ASN A 37 6.258 1.624 -2.572 1.00 0.00 C ATOM 559 CG ASN A 37 6.935 2.974 -2.705 1.00 0.00 C ATOM 560 OD1 ASN A 37 6.281 3.988 -2.950 1.00 0.00 O ATOM 561 ND2 ASN A 37 8.254 2.993 -2.545 1.00 0.00 N ATOM 0 H ASN A 37 4.110 1.702 -1.079 1.00 0.00 H new ATOM 0 HA ASN A 37 4.722 2.339 -3.896 1.00 0.00 H new ATOM 0 HB2 ASN A 37 6.284 1.309 -1.529 1.00 0.00 H new ATOM 0 HB3 ASN A 37 6.817 0.883 -3.143 1.00 0.00 H new ATOM 0 HD21 ASN A 37 8.765 3.872 -2.624 1.00 0.00 H new ATOM 0 HD22 ASN A 37 8.756 2.128 -2.343 1.00 0.00 H new ATOM 568 N ILE A 38 3.437 0.214 -4.452 1.00 0.00 N ATOM 569 CA ILE A 38 2.954 -1.051 -4.990 1.00 0.00 C ATOM 570 C ILE A 38 4.079 -2.077 -5.078 1.00 0.00 C ATOM 571 O ILE A 38 3.867 -3.269 -4.849 1.00 0.00 O ATOM 572 CB ILE A 38 2.332 -0.868 -6.387 1.00 0.00 C ATOM 573 CG1 ILE A 38 1.534 -2.113 -6.781 1.00 0.00 C ATOM 574 CG2 ILE A 38 3.415 -0.579 -7.416 1.00 0.00 C ATOM 575 CD1 ILE A 38 0.296 -2.329 -5.939 1.00 0.00 C ATOM 0 H ILE A 38 2.980 1.039 -4.840 1.00 0.00 H new ATOM 0 HA ILE A 38 2.188 -1.413 -4.304 1.00 0.00 H new ATOM 0 HB ILE A 38 1.651 -0.017 -6.356 1.00 0.00 H new ATOM 0 HG12 ILE A 38 1.242 -2.031 -7.828 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.178 -2.989 -6.697 1.00 0.00 H new ATOM 0 HG21 ILE A 38 2.959 -0.452 -8.398 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.944 0.333 -7.141 1.00 0.00 H new ATOM 0 HG23 ILE A 38 4.119 -1.411 -7.447 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -0.220 -3.229 -6.274 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.582 -2.443 -4.894 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.368 -1.471 -6.042 1.00 0.00 H new ATOM 587 N LEU A 39 5.276 -1.607 -5.408 1.00 0.00 N ATOM 588 CA LEU A 39 6.437 -2.482 -5.524 1.00 0.00 C ATOM 589 C LEU A 39 6.721 -3.188 -4.202 1.00 0.00 C ATOM 590 O LEU A 39 6.593 -4.408 -4.099 1.00 0.00 O ATOM 591 CB LEU A 39 7.664 -1.680 -5.961 1.00 0.00 C ATOM 592 CG LEU A 39 7.878 -1.548 -7.469 1.00 0.00 C ATOM 593 CD1 LEU A 39 8.526 -2.805 -8.029 1.00 0.00 C ATOM 594 CD2 LEU A 39 6.558 -1.269 -8.172 1.00 0.00 C ATOM 0 H LEU A 39 5.468 -0.624 -5.600 1.00 0.00 H new ATOM 0 HA LEU A 39 6.217 -3.237 -6.278 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.589 -0.679 -5.536 1.00 0.00 H new ATOM 0 HB3 LEU A 39 8.550 -2.145 -5.528 1.00 0.00 H new ATOM 0 HG LEU A 39 8.548 -0.707 -7.649 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.670 -2.692 -9.104 1.00 0.00 H new ATOM 0 HD12 LEU A 39 9.491 -2.962 -7.548 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.881 -3.663 -7.838 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.729 -1.178 -9.245 1.00 0.00 H new ATOM 0 HD22 LEU A 39 5.865 -2.089 -7.983 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.133 -0.340 -7.792 1.00 0.00 H new ATOM 606 N GLN A 40 7.104 -2.412 -3.193 1.00 0.00 N ATOM 607 CA GLN A 40 7.405 -2.964 -1.877 1.00 0.00 C ATOM 608 C GLN A 40 6.230 -3.780 -1.348 1.00 0.00 C ATOM 609 O GLN A 40 6.393 -4.930 -0.940 1.00 0.00 O ATOM 610 CB GLN A 40 7.744 -1.841 -0.896 1.00 0.00 C ATOM 611 CG GLN A 40 8.865 -0.933 -1.375 1.00 0.00 C ATOM 612 CD GLN A 40 10.222 -1.608 -1.332 1.00 0.00 C ATOM 613 OE1 GLN A 40 10.709 -2.113 -2.343 1.00 0.00 O ATOM 614 NE2 GLN A 40 10.841 -1.620 -0.157 1.00 0.00 N ATOM 0 H GLN A 40 7.213 -1.400 -3.261 1.00 0.00 H new ATOM 0 HA GLN A 40 8.267 -3.624 -1.975 1.00 0.00 H new ATOM 0 HB2 GLN A 40 6.851 -1.241 -0.721 1.00 0.00 H new ATOM 0 HB3 GLN A 40 8.026 -2.279 0.061 1.00 0.00 H new ATOM 0 HG2 GLN A 40 8.656 -0.611 -2.395 1.00 0.00 H new ATOM 0 HG3 GLN A 40 8.890 -0.036 -0.756 1.00 0.00 H new ATOM 0 HE21 GLN A 40 10.401 -1.189 0.656 1.00 0.00 H new ATOM 0 HE22 GLN A 40 11.757 -2.060 -0.068 1.00 0.00 H new ATOM 623 N VAL A 41 5.045 -3.177 -1.357 1.00 0.00 N ATOM 624 CA VAL A 41 3.842 -3.847 -0.879 1.00 0.00 C ATOM 625 C VAL A 41 3.681 -5.217 -1.529 1.00 0.00 C ATOM 626 O VAL A 41 3.626 -6.238 -0.844 1.00 0.00 O ATOM 627 CB VAL A 41 2.582 -3.007 -1.159 1.00 0.00 C ATOM 628 CG1 VAL A 41 1.336 -3.737 -0.681 1.00 0.00 C ATOM 629 CG2 VAL A 41 2.696 -1.641 -0.500 1.00 0.00 C ATOM 0 H VAL A 41 4.893 -2.225 -1.690 1.00 0.00 H new ATOM 0 HA VAL A 41 3.955 -3.970 0.198 1.00 0.00 H new ATOM 0 HB VAL A 41 2.496 -2.860 -2.236 1.00 0.00 H new ATOM 0 HG11 VAL A 41 0.456 -3.128 -0.887 1.00 0.00 H new ATOM 0 HG12 VAL A 41 1.249 -4.689 -1.204 1.00 0.00 H new ATOM 0 HG13 VAL A 41 1.409 -3.918 0.391 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.797 -1.061 -0.708 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.807 -1.765 0.577 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.566 -1.117 -0.896 1.00 0.00 H new ATOM 639 N VAL A 42 3.606 -5.231 -2.856 1.00 0.00 N ATOM 640 CA VAL A 42 3.453 -6.476 -3.600 1.00 0.00 C ATOM 641 C VAL A 42 4.548 -7.472 -3.235 1.00 0.00 C ATOM 642 O VAL A 42 4.275 -8.533 -2.672 1.00 0.00 O ATOM 643 CB VAL A 42 3.485 -6.229 -5.120 1.00 0.00 C ATOM 644 CG1 VAL A 42 3.641 -7.542 -5.871 1.00 0.00 C ATOM 645 CG2 VAL A 42 2.230 -5.495 -5.567 1.00 0.00 C ATOM 0 H VAL A 42 3.649 -4.394 -3.438 1.00 0.00 H new ATOM 0 HA VAL A 42 2.483 -6.891 -3.327 1.00 0.00 H new ATOM 0 HB VAL A 42 4.346 -5.602 -5.351 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.662 -7.348 -6.943 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.572 -8.024 -5.572 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.802 -8.197 -5.637 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.270 -5.329 -6.644 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.352 -6.094 -5.324 1.00 0.00 H new ATOM 0 HG23 VAL A 42 2.168 -4.535 -5.054 1.00 0.00 H new ATOM 655 N THR A 43 5.790 -7.124 -3.558 1.00 0.00 N ATOM 656 CA THR A 43 6.926 -7.988 -3.265 1.00 0.00 C ATOM 657 C THR A 43 6.784 -8.637 -1.893 1.00 0.00 C ATOM 658 O THR A 43 7.142 -9.800 -1.708 1.00 0.00 O ATOM 659 CB THR A 43 8.253 -7.207 -3.316 1.00 0.00 C ATOM 660 OG1 THR A 43 8.404 -6.580 -4.595 1.00 0.00 O ATOM 661 CG2 THR A 43 9.434 -8.129 -3.055 1.00 0.00 C ATOM 0 H THR A 43 6.034 -6.249 -4.023 1.00 0.00 H new ATOM 0 HA THR A 43 6.939 -8.763 -4.031 1.00 0.00 H new ATOM 0 HB THR A 43 8.230 -6.444 -2.538 1.00 0.00 H new ATOM 0 HG1 THR A 43 7.877 -5.754 -4.619 1.00 0.00 H new ATOM 0 HG21 THR A 43 10.360 -7.555 -3.096 1.00 0.00 H new ATOM 0 HG22 THR A 43 9.331 -8.582 -2.069 1.00 0.00 H new ATOM 0 HG23 THR A 43 9.459 -8.912 -3.813 1.00 0.00 H new ATOM 669 N GLU A 44 6.259 -7.879 -0.936 1.00 0.00 N ATOM 670 CA GLU A 44 6.071 -8.382 0.419 1.00 0.00 C ATOM 671 C GLU A 44 4.961 -9.429 0.461 1.00 0.00 C ATOM 672 O GLU A 44 5.164 -10.548 0.934 1.00 0.00 O ATOM 673 CB GLU A 44 5.739 -7.233 1.373 1.00 0.00 C ATOM 674 CG GLU A 44 6.033 -7.546 2.830 1.00 0.00 C ATOM 675 CD GLU A 44 7.488 -7.901 3.068 1.00 0.00 C ATOM 676 OE1 GLU A 44 7.866 -9.061 2.802 1.00 0.00 O ATOM 677 OE2 GLU A 44 8.249 -7.019 3.520 1.00 0.00 O ATOM 0 H GLU A 44 5.956 -6.915 -1.074 1.00 0.00 H new ATOM 0 HA GLU A 44 7.002 -8.851 0.737 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.308 -6.351 1.078 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.684 -6.980 1.270 1.00 0.00 H new ATOM 0 HG2 GLU A 44 5.768 -6.685 3.443 1.00 0.00 H new ATOM 0 HG3 GLU A 44 5.403 -8.374 3.154 1.00 0.00 H new ATOM 684 N LEU A 45 3.787 -9.057 -0.037 1.00 0.00 N ATOM 685 CA LEU A 45 2.643 -9.963 -0.056 1.00 0.00 C ATOM 686 C LEU A 45 3.041 -11.332 -0.598 1.00 0.00 C ATOM 687 O LEU A 45 2.821 -12.356 0.051 1.00 0.00 O ATOM 688 CB LEU A 45 1.516 -9.374 -0.906 1.00 0.00 C ATOM 689 CG LEU A 45 0.829 -8.130 -0.341 1.00 0.00 C ATOM 690 CD1 LEU A 45 0.174 -7.329 -1.456 1.00 0.00 C ATOM 691 CD2 LEU A 45 -0.199 -8.520 0.711 1.00 0.00 C ATOM 0 H LEU A 45 3.602 -8.135 -0.433 1.00 0.00 H new ATOM 0 HA LEU A 45 2.292 -10.087 0.968 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.920 -9.127 -1.888 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.760 -10.145 -1.056 1.00 0.00 H new ATOM 0 HG LEU A 45 1.586 -7.504 0.133 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.310 -6.448 -1.035 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.932 -7.018 -2.175 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.571 -7.946 -1.958 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.678 -7.622 1.102 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.952 -9.167 0.261 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.296 -9.051 1.524 1.00 0.00 H new ATOM 703 N LEU A 46 3.631 -11.343 -1.788 1.00 0.00 N ATOM 704 CA LEU A 46 4.063 -12.586 -2.417 1.00 0.00 C ATOM 705 C LEU A 46 4.784 -13.481 -1.414 1.00 0.00 C ATOM 706 O LEU A 46 4.444 -14.654 -1.258 1.00 0.00 O ATOM 707 CB LEU A 46 4.980 -12.289 -3.604 1.00 0.00 C ATOM 708 CG LEU A 46 4.290 -11.813 -4.883 1.00 0.00 C ATOM 709 CD1 LEU A 46 5.273 -11.072 -5.776 1.00 0.00 C ATOM 710 CD2 LEU A 46 3.675 -12.990 -5.626 1.00 0.00 C ATOM 0 H LEU A 46 3.821 -10.505 -2.337 1.00 0.00 H new ATOM 0 HA LEU A 46 3.177 -13.111 -2.774 1.00 0.00 H new ATOM 0 HB2 LEU A 46 5.701 -11.530 -3.300 1.00 0.00 H new ATOM 0 HB3 LEU A 46 5.546 -13.191 -3.835 1.00 0.00 H new ATOM 0 HG LEU A 46 3.491 -11.125 -4.608 1.00 0.00 H new ATOM 0 HD11 LEU A 46 4.764 -10.741 -6.681 1.00 0.00 H new ATOM 0 HD12 LEU A 46 5.667 -10.206 -5.244 1.00 0.00 H new ATOM 0 HD13 LEU A 46 6.094 -11.737 -6.044 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.188 -12.633 -6.534 1.00 0.00 H new ATOM 0 HD22 LEU A 46 4.457 -13.702 -5.890 1.00 0.00 H new ATOM 0 HD23 LEU A 46 2.939 -13.479 -4.988 1.00 0.00 H new ATOM 722 N GLN A 47 5.779 -12.919 -0.736 1.00 0.00 N ATOM 723 CA GLN A 47 6.547 -13.667 0.253 1.00 0.00 C ATOM 724 C GLN A 47 5.647 -14.161 1.381 1.00 0.00 C ATOM 725 O GLN A 47 5.912 -15.196 1.993 1.00 0.00 O ATOM 726 CB GLN A 47 7.668 -12.796 0.824 1.00 0.00 C ATOM 727 CG GLN A 47 8.942 -12.826 -0.004 1.00 0.00 C ATOM 728 CD GLN A 47 8.685 -12.595 -1.480 1.00 0.00 C ATOM 729 OE1 GLN A 47 7.955 -13.351 -2.120 1.00 0.00 O ATOM 730 NE2 GLN A 47 9.285 -11.544 -2.028 1.00 0.00 N ATOM 0 H GLN A 47 6.072 -11.949 -0.853 1.00 0.00 H new ATOM 0 HA GLN A 47 6.985 -14.533 -0.243 1.00 0.00 H new ATOM 0 HB2 GLN A 47 7.316 -11.767 0.897 1.00 0.00 H new ATOM 0 HB3 GLN A 47 7.895 -13.128 1.837 1.00 0.00 H new ATOM 0 HG2 GLN A 47 9.628 -12.064 0.365 1.00 0.00 H new ATOM 0 HG3 GLN A 47 9.434 -13.789 0.129 1.00 0.00 H new ATOM 0 HE21 GLN A 47 9.882 -10.944 -1.459 1.00 0.00 H new ATOM 0 HE22 GLN A 47 9.149 -11.337 -3.017 1.00 0.00 H new