USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 282 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 ASN : amide:sc= -0.686 X(o=-0.69,f=-0.84) USER MOD Single : A 11 GLN : amide:sc= -0.0278 X(o=-0.028,f=-0.013) USER MOD Single : A 12 MET CE :methyl 147:sc= -0.11 (180deg=-1.44) USER MOD Single : A 14 GLN : amide:sc= -1.61 X(o=-1.6,f=-1.6!) USER MOD Single : A 18 ASN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 21 CYS SG : rot -150:sc= -0.308 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.0429 X(o=-0.043,f=-0.51) USER MOD Single : A 33 THR OG1 : rot 180:sc=-0.00299 USER MOD Single : A 35 SER OG : rot -114:sc= 0.534 USER MOD Single : A 37 SER OG : rot 19:sc= 1.13 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 82 N ASN A 9 -2.551 8.891 3.773 1.00 0.00 N ATOM 83 CA ASN A 9 -3.572 9.407 2.868 1.00 0.00 C ATOM 84 C ASN A 9 -4.555 8.308 2.474 1.00 0.00 C ATOM 85 O ASN A 9 -4.221 7.124 2.503 1.00 0.00 O ATOM 86 CB ASN A 9 -2.922 9.999 1.616 1.00 0.00 C ATOM 87 CG ASN A 9 -3.856 10.926 0.863 1.00 0.00 C ATOM 88 OD1 ASN A 9 -4.590 11.709 1.465 1.00 0.00 O ATOM 89 ND2 ASN A 9 -3.831 10.842 -0.462 1.00 0.00 N ATOM 0 HA ASN A 9 -4.121 10.191 3.389 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.023 10.546 1.901 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -2.607 9.190 0.956 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -4.437 11.442 -1.023 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -3.206 10.178 -0.919 1.00 0.00 H new ATOM 96 N ARG A 10 -5.767 8.711 2.105 1.00 0.00 N ATOM 97 CA ARG A 10 -6.798 7.761 1.705 1.00 0.00 C ATOM 98 C ARG A 10 -6.687 7.432 0.219 1.00 0.00 C ATOM 99 O ARG A 10 -6.620 6.264 -0.164 1.00 0.00 O ATOM 100 CB ARG A 10 -8.187 8.324 2.012 1.00 0.00 C ATOM 101 CG ARG A 10 -8.468 8.477 3.497 1.00 0.00 C ATOM 102 CD ARG A 10 -9.623 9.433 3.750 1.00 0.00 C ATOM 103 NE ARG A 10 -10.913 8.832 3.420 1.00 0.00 N ATOM 104 CZ ARG A 10 -11.576 8.020 4.236 1.00 0.00 C ATOM 105 NH1 ARG A 10 -11.074 7.715 5.424 1.00 0.00 N ATOM 106 NH2 ARG A 10 -12.744 7.513 3.863 1.00 0.00 N ATOM 0 H ARG A 10 -6.059 9.688 2.075 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.652 6.843 2.274 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.290 9.296 1.529 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.940 7.669 1.574 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -8.700 7.503 3.927 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -7.574 8.843 4.002 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -9.621 9.735 4.797 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.482 10.337 3.157 1.00 0.00 H new ATOM 0 HE ARG A 10 -11.327 9.048 2.513 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -10.177 8.104 5.714 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -11.585 7.091 6.049 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -13.133 7.747 2.950 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -13.253 6.890 4.490 1.00 0.00 H new ATOM 120 N GLN A 11 -6.670 8.469 -0.612 1.00 0.00 N ATOM 121 CA GLN A 11 -6.569 8.289 -2.055 1.00 0.00 C ATOM 122 C GLN A 11 -5.474 7.287 -2.403 1.00 0.00 C ATOM 123 O GLN A 11 -5.691 6.362 -3.186 1.00 0.00 O ATOM 124 CB GLN A 11 -6.287 9.628 -2.739 1.00 0.00 C ATOM 125 CG GLN A 11 -6.231 9.537 -4.255 1.00 0.00 C ATOM 126 CD GLN A 11 -7.588 9.267 -4.874 1.00 0.00 C ATOM 127 OE1 GLN A 11 -8.396 10.179 -5.049 1.00 0.00 O ATOM 128 NE2 GLN A 11 -7.844 8.008 -5.211 1.00 0.00 N ATOM 0 H GLN A 11 -6.725 9.442 -0.311 1.00 0.00 H new ATOM 0 HA GLN A 11 -7.521 7.899 -2.414 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.060 10.342 -2.455 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.339 10.022 -2.372 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.832 10.468 -4.657 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.541 8.744 -4.542 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -7.144 7.284 -5.048 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -8.740 7.765 -5.633 1.00 0.00 H new ATOM 137 N MET A 12 -4.296 7.477 -1.818 1.00 0.00 N ATOM 138 CA MET A 12 -3.167 6.588 -2.066 1.00 0.00 C ATOM 139 C MET A 12 -3.513 5.151 -1.689 1.00 0.00 C ATOM 140 O MET A 12 -3.029 4.203 -2.308 1.00 0.00 O ATOM 141 CB MET A 12 -1.941 7.054 -1.278 1.00 0.00 C ATOM 142 CG MET A 12 -1.323 8.334 -1.815 1.00 0.00 C ATOM 143 SD MET A 12 -0.174 9.093 -0.651 1.00 0.00 S ATOM 144 CE MET A 12 1.286 9.258 -1.675 1.00 0.00 C ATOM 0 H MET A 12 -4.098 8.239 -1.169 1.00 0.00 H new ATOM 0 HA MET A 12 -2.939 6.620 -3.131 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.225 7.207 -0.237 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.190 6.264 -1.291 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.800 8.117 -2.746 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.116 9.044 -2.052 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.835 10.153 -1.384 1.00 0.00 H new ATOM 0 HE2 MET A 12 1.923 8.383 -1.545 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.990 9.338 -2.721 1.00 0.00 H new ATOM 154 N LEU A 13 -4.352 4.997 -0.670 1.00 0.00 N ATOM 155 CA LEU A 13 -4.762 3.675 -0.211 1.00 0.00 C ATOM 156 C LEU A 13 -5.687 3.009 -1.224 1.00 0.00 C ATOM 157 O LEU A 13 -5.357 1.966 -1.788 1.00 0.00 O ATOM 158 CB LEU A 13 -5.463 3.780 1.145 1.00 0.00 C ATOM 159 CG LEU A 13 -5.935 2.462 1.760 1.00 0.00 C ATOM 160 CD1 LEU A 13 -7.319 2.099 1.247 1.00 0.00 C ATOM 161 CD2 LEU A 13 -4.943 1.348 1.460 1.00 0.00 C ATOM 0 H LEU A 13 -4.761 5.771 -0.147 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.868 3.061 -0.105 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.783 4.262 1.847 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.326 4.437 1.035 1.00 0.00 H new ATOM 0 HG LEU A 13 -5.993 2.588 2.841 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -7.638 1.158 1.696 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.024 2.886 1.514 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.289 1.992 0.163 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.295 0.418 1.905 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.852 1.222 0.381 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.970 1.605 1.878 1.00 0.00 H new ATOM 173 N GLN A 14 -6.846 3.620 -1.451 1.00 0.00 N ATOM 174 CA GLN A 14 -7.817 3.086 -2.398 1.00 0.00 C ATOM 175 C GLN A 14 -7.142 2.693 -3.708 1.00 0.00 C ATOM 176 O GLN A 14 -7.674 1.891 -4.474 1.00 0.00 O ATOM 177 CB GLN A 14 -8.917 4.115 -2.667 1.00 0.00 C ATOM 178 CG GLN A 14 -9.876 3.706 -3.773 1.00 0.00 C ATOM 179 CD GLN A 14 -10.382 2.286 -3.612 1.00 0.00 C ATOM 180 OE1 GLN A 14 -10.055 1.404 -4.406 1.00 0.00 O ATOM 181 NE2 GLN A 14 -11.185 2.057 -2.579 1.00 0.00 N ATOM 0 H GLN A 14 -7.135 4.484 -0.992 1.00 0.00 H new ATOM 0 HA GLN A 14 -8.262 2.194 -1.958 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -9.482 4.278 -1.749 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -8.456 5.067 -2.931 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -10.724 4.391 -3.785 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -9.375 3.802 -4.736 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -11.430 2.818 -1.945 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -11.556 1.120 -2.419 1.00 0.00 H new ATOM 190 N GLU A 15 -5.968 3.264 -3.957 1.00 0.00 N ATOM 191 CA GLU A 15 -5.221 2.973 -5.175 1.00 0.00 C ATOM 192 C GLU A 15 -4.381 1.710 -5.010 1.00 0.00 C ATOM 193 O GLU A 15 -4.552 0.737 -5.746 1.00 0.00 O ATOM 194 CB GLU A 15 -4.319 4.154 -5.541 1.00 0.00 C ATOM 195 CG GLU A 15 -5.056 5.295 -6.221 1.00 0.00 C ATOM 196 CD GLU A 15 -4.116 6.338 -6.793 1.00 0.00 C ATOM 197 OE1 GLU A 15 -3.596 6.121 -7.908 1.00 0.00 O ATOM 198 OE2 GLU A 15 -3.901 7.372 -6.126 1.00 0.00 O ATOM 0 H GLU A 15 -5.514 3.930 -3.332 1.00 0.00 H new ATOM 0 HA GLU A 15 -5.938 2.809 -5.980 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.841 4.529 -4.636 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.524 3.803 -6.199 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.679 4.895 -7.021 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -5.725 5.769 -5.503 1.00 0.00 H new ATOM 205 N LEU A 16 -3.474 1.732 -4.040 1.00 0.00 N ATOM 206 CA LEU A 16 -2.606 0.589 -3.778 1.00 0.00 C ATOM 207 C LEU A 16 -3.428 -0.666 -3.503 1.00 0.00 C ATOM 208 O LEU A 16 -3.052 -1.768 -3.905 1.00 0.00 O ATOM 209 CB LEU A 16 -1.689 0.882 -2.589 1.00 0.00 C ATOM 210 CG LEU A 16 -2.290 0.645 -1.203 1.00 0.00 C ATOM 211 CD1 LEU A 16 -2.051 -0.788 -0.755 1.00 0.00 C ATOM 212 CD2 LEU A 16 -1.708 1.625 -0.195 1.00 0.00 C ATOM 0 H LEU A 16 -3.320 2.529 -3.422 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.997 0.416 -4.665 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.795 0.266 -2.685 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.368 1.922 -2.651 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.366 0.811 -1.262 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.486 -0.938 0.233 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.516 -1.473 -1.464 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.979 -0.982 -0.713 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.147 1.442 0.786 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.628 1.491 -0.140 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.932 2.645 -0.508 1.00 0.00 H new ATOM 224 N VAL A 17 -4.553 -0.493 -2.817 1.00 0.00 N ATOM 225 CA VAL A 17 -5.431 -1.611 -2.492 1.00 0.00 C ATOM 226 C VAL A 17 -6.017 -2.235 -3.753 1.00 0.00 C ATOM 227 O VAL A 17 -6.296 -3.432 -3.794 1.00 0.00 O ATOM 228 CB VAL A 17 -6.581 -1.171 -1.567 1.00 0.00 C ATOM 229 CG1 VAL A 17 -7.687 -0.505 -2.371 1.00 0.00 C ATOM 230 CG2 VAL A 17 -7.121 -2.360 -0.786 1.00 0.00 C ATOM 0 H VAL A 17 -4.878 0.411 -2.475 1.00 0.00 H new ATOM 0 HA VAL A 17 -4.822 -2.352 -1.974 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.193 -0.443 -0.854 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -8.491 -0.201 -1.701 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.288 0.372 -2.881 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -8.075 -1.208 -3.108 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -7.933 -2.031 -0.137 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -7.494 -3.113 -1.481 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -6.324 -2.789 -0.180 1.00 0.00 H new ATOM 240 N ASN A 18 -6.201 -1.414 -4.782 1.00 0.00 N ATOM 241 CA ASN A 18 -6.755 -1.885 -6.047 1.00 0.00 C ATOM 242 C ASN A 18 -5.811 -2.879 -6.717 1.00 0.00 C ATOM 243 O ASN A 18 -6.246 -3.895 -7.258 1.00 0.00 O ATOM 244 CB ASN A 18 -7.019 -0.705 -6.983 1.00 0.00 C ATOM 245 CG ASN A 18 -8.172 -0.967 -7.933 1.00 0.00 C ATOM 246 OD1 ASN A 18 -8.516 -2.117 -8.207 1.00 0.00 O ATOM 247 ND2 ASN A 18 -8.775 0.102 -8.440 1.00 0.00 N ATOM 0 H ASN A 18 -5.975 -0.420 -4.765 1.00 0.00 H new ATOM 0 HA ASN A 18 -7.697 -2.391 -5.837 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -7.235 0.184 -6.390 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -6.118 -0.493 -7.559 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -9.557 -0.011 -9.085 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.456 1.037 -8.185 1.00 0.00 H new ATOM 254 N ALA A 19 -4.517 -2.578 -6.676 1.00 0.00 N ATOM 255 CA ALA A 19 -3.512 -3.446 -7.276 1.00 0.00 C ATOM 256 C ALA A 19 -3.611 -4.865 -6.726 1.00 0.00 C ATOM 257 O ALA A 19 -3.522 -5.838 -7.473 1.00 0.00 O ATOM 258 CB ALA A 19 -2.118 -2.883 -7.039 1.00 0.00 C ATOM 0 H ALA A 19 -4.141 -1.740 -6.234 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.699 -3.487 -8.349 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.378 -3.542 -7.493 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.045 -1.892 -7.487 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.932 -2.811 -5.967 1.00 0.00 H new ATOM 264 N GLY A 20 -3.796 -4.974 -5.414 1.00 0.00 N ATOM 265 CA GLY A 20 -3.904 -6.278 -4.786 1.00 0.00 C ATOM 266 C GLY A 20 -3.357 -6.288 -3.372 1.00 0.00 C ATOM 267 O GLY A 20 -2.798 -7.289 -2.923 1.00 0.00 O ATOM 0 H GLY A 20 -3.873 -4.183 -4.775 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.950 -6.584 -4.770 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.366 -7.012 -5.386 1.00 0.00 H new ATOM 271 N CYS A 21 -3.516 -5.171 -2.671 1.00 0.00 N ATOM 272 CA CYS A 21 -3.031 -5.054 -1.300 1.00 0.00 C ATOM 273 C CYS A 21 -4.191 -5.069 -0.310 1.00 0.00 C ATOM 274 O CYS A 21 -5.277 -4.570 -0.604 1.00 0.00 O ATOM 275 CB CYS A 21 -2.218 -3.770 -1.132 1.00 0.00 C ATOM 276 SG CYS A 21 -0.475 -3.935 -1.586 1.00 0.00 S ATOM 0 H CYS A 21 -3.976 -4.334 -3.029 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.390 -5.911 -1.094 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.668 -2.985 -1.740 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.283 -3.445 -0.094 1.00 0.00 H new ATOM 0 HG CYS A 21 0.238 -3.114 -0.874 1.00 0.00 H new ATOM 282 N ASP A 22 -3.953 -5.646 0.863 1.00 0.00 N ATOM 283 CA ASP A 22 -4.978 -5.727 1.897 1.00 0.00 C ATOM 284 C ASP A 22 -5.329 -4.339 2.424 1.00 0.00 C ATOM 285 O ASP A 22 -4.542 -3.402 2.300 1.00 0.00 O ATOM 286 CB ASP A 22 -4.504 -6.618 3.046 1.00 0.00 C ATOM 287 CG ASP A 22 -5.657 -7.210 3.833 1.00 0.00 C ATOM 288 OD1 ASP A 22 -6.748 -6.602 3.837 1.00 0.00 O ATOM 289 OD2 ASP A 22 -5.469 -8.283 4.444 1.00 0.00 O ATOM 0 H ASP A 22 -3.059 -6.064 1.121 1.00 0.00 H new ATOM 0 HA ASP A 22 -5.873 -6.164 1.454 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -3.889 -7.424 2.647 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -3.871 -6.036 3.716 1.00 0.00 H new ATOM 294 N GLN A 23 -6.515 -4.217 3.011 1.00 0.00 N ATOM 295 CA GLN A 23 -6.971 -2.944 3.555 1.00 0.00 C ATOM 296 C GLN A 23 -6.349 -2.682 4.923 1.00 0.00 C ATOM 297 O GLN A 23 -6.060 -1.539 5.275 1.00 0.00 O ATOM 298 CB GLN A 23 -8.496 -2.927 3.664 1.00 0.00 C ATOM 299 CG GLN A 23 -9.100 -1.538 3.540 1.00 0.00 C ATOM 300 CD GLN A 23 -10.477 -1.442 4.167 1.00 0.00 C ATOM 301 OE1 GLN A 23 -11.395 -2.171 3.791 1.00 0.00 O ATOM 302 NE2 GLN A 23 -10.628 -0.539 5.129 1.00 0.00 N ATOM 0 H GLN A 23 -7.178 -4.985 3.122 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.654 -2.154 2.874 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -8.914 -3.567 2.887 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -8.788 -3.357 4.622 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -8.438 -0.814 4.015 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -9.165 -1.267 2.486 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.840 0.044 5.409 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -11.532 -0.429 5.588 1.00 0.00 H new ATOM 311 N GLU A 24 -6.145 -3.750 5.689 1.00 0.00 N ATOM 312 CA GLU A 24 -5.559 -3.635 7.019 1.00 0.00 C ATOM 313 C GLU A 24 -4.035 -3.619 6.941 1.00 0.00 C ATOM 314 O GLU A 24 -3.366 -3.033 7.792 1.00 0.00 O ATOM 315 CB GLU A 24 -6.023 -4.790 7.907 1.00 0.00 C ATOM 316 CG GLU A 24 -6.024 -6.137 7.204 1.00 0.00 C ATOM 317 CD GLU A 24 -7.305 -6.392 6.433 1.00 0.00 C ATOM 318 OE1 GLU A 24 -8.100 -5.442 6.275 1.00 0.00 O ATOM 319 OE2 GLU A 24 -7.512 -7.541 5.989 1.00 0.00 O ATOM 0 H GLU A 24 -6.377 -4.704 5.411 1.00 0.00 H new ATOM 0 HA GLU A 24 -5.894 -2.694 7.456 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.376 -4.847 8.782 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.029 -4.578 8.268 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -5.177 -6.186 6.520 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -5.885 -6.928 7.941 1.00 0.00 H new ATOM 326 N MET A 25 -3.493 -4.267 5.915 1.00 0.00 N ATOM 327 CA MET A 25 -2.049 -4.328 5.726 1.00 0.00 C ATOM 328 C MET A 25 -1.544 -3.088 4.995 1.00 0.00 C ATOM 329 O MET A 25 -0.507 -2.527 5.349 1.00 0.00 O ATOM 330 CB MET A 25 -1.667 -5.586 4.944 1.00 0.00 C ATOM 331 CG MET A 25 -0.182 -5.905 4.993 1.00 0.00 C ATOM 332 SD MET A 25 0.158 -7.664 4.786 1.00 0.00 S ATOM 333 CE MET A 25 0.699 -8.100 6.437 1.00 0.00 C ATOM 0 H MET A 25 -4.033 -4.757 5.202 1.00 0.00 H new ATOM 0 HA MET A 25 -1.581 -4.365 6.710 1.00 0.00 H new ATOM 0 HB2 MET A 25 -2.226 -6.434 5.341 1.00 0.00 H new ATOM 0 HB3 MET A 25 -1.970 -5.463 3.904 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.332 -5.345 4.212 1.00 0.00 H new ATOM 0 HG3 MET A 25 0.226 -5.570 5.946 1.00 0.00 H new ATOM 0 HE1 MET A 25 0.947 -9.161 6.470 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.580 -7.513 6.698 1.00 0.00 H new ATOM 0 HE3 MET A 25 -0.100 -7.891 7.149 1.00 0.00 H new ATOM 343 N ALA A 26 -2.283 -2.666 3.975 1.00 0.00 N ATOM 344 CA ALA A 26 -1.911 -1.492 3.195 1.00 0.00 C ATOM 345 C ALA A 26 -1.533 -0.327 4.104 1.00 0.00 C ATOM 346 O ALA A 26 -0.396 0.141 4.089 1.00 0.00 O ATOM 347 CB ALA A 26 -3.048 -1.092 2.267 1.00 0.00 C ATOM 0 H ALA A 26 -3.144 -3.120 3.669 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.039 -1.748 2.593 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.756 -0.214 1.691 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.269 -1.915 1.587 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.935 -0.860 2.857 1.00 0.00 H new ATOM 353 N GLY A 27 -2.496 0.137 4.895 1.00 0.00 N ATOM 354 CA GLY A 27 -2.244 1.244 5.799 1.00 0.00 C ATOM 355 C GLY A 27 -0.912 1.119 6.512 1.00 0.00 C ATOM 356 O GLY A 27 -0.056 1.997 6.400 1.00 0.00 O ATOM 0 H GLY A 27 -3.446 -0.234 4.926 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.266 2.179 5.239 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.044 1.296 6.537 1.00 0.00 H new ATOM 360 N ARG A 28 -0.737 0.027 7.248 1.00 0.00 N ATOM 361 CA ARG A 28 0.499 -0.208 7.984 1.00 0.00 C ATOM 362 C ARG A 28 1.703 0.315 7.206 1.00 0.00 C ATOM 363 O ARG A 28 2.438 1.176 7.687 1.00 0.00 O ATOM 364 CB ARG A 28 0.672 -1.701 8.270 1.00 0.00 C ATOM 365 CG ARG A 28 -0.358 -2.259 9.238 1.00 0.00 C ATOM 366 CD ARG A 28 -0.035 -3.692 9.630 1.00 0.00 C ATOM 367 NE ARG A 28 0.852 -3.756 10.789 1.00 0.00 N ATOM 368 CZ ARG A 28 0.459 -3.494 12.030 1.00 0.00 C ATOM 369 NH1 ARG A 28 -0.799 -3.152 12.273 1.00 0.00 N ATOM 370 NH2 ARG A 28 1.326 -3.573 13.032 1.00 0.00 N ATOM 0 H ARG A 28 -1.436 -0.709 7.351 1.00 0.00 H new ATOM 0 HA ARG A 28 0.437 0.331 8.929 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.611 -2.252 7.331 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.669 -1.871 8.676 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.394 -1.636 10.131 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.347 -2.220 8.781 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.960 -4.224 9.852 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.432 -4.202 8.787 1.00 0.00 H new ATOM 0 HE ARG A 28 1.826 -4.016 10.637 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.468 -3.090 11.505 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.098 -2.951 13.227 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.295 -3.835 12.849 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.024 -3.372 13.985 1.00 0.00 H new ATOM 384 N ALA A 29 1.898 -0.214 6.002 1.00 0.00 N ATOM 385 CA ALA A 29 3.011 0.200 5.158 1.00 0.00 C ATOM 386 C ALA A 29 2.914 1.682 4.809 1.00 0.00 C ATOM 387 O ALA A 29 3.864 2.440 5.007 1.00 0.00 O ATOM 388 CB ALA A 29 3.053 -0.641 3.890 1.00 0.00 C ATOM 0 H ALA A 29 1.299 -0.930 5.590 1.00 0.00 H new ATOM 0 HA ALA A 29 3.935 0.044 5.715 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.889 -0.321 3.269 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.178 -1.691 4.154 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.122 -0.514 3.338 1.00 0.00 H new ATOM 394 N LEU A 30 1.762 2.088 4.288 1.00 0.00 N ATOM 395 CA LEU A 30 1.541 3.479 3.910 1.00 0.00 C ATOM 396 C LEU A 30 2.089 4.426 4.973 1.00 0.00 C ATOM 397 O LEU A 30 2.750 5.415 4.658 1.00 0.00 O ATOM 398 CB LEU A 30 0.048 3.740 3.699 1.00 0.00 C ATOM 399 CG LEU A 30 -0.490 3.460 2.296 1.00 0.00 C ATOM 400 CD1 LEU A 30 -2.011 3.500 2.290 1.00 0.00 C ATOM 401 CD2 LEU A 30 0.075 4.460 1.298 1.00 0.00 C ATOM 0 H LEU A 30 0.966 1.473 4.118 1.00 0.00 H new ATOM 0 HA LEU A 30 2.072 3.664 2.976 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.511 3.131 4.409 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.156 4.782 3.944 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.171 2.461 1.999 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.376 3.298 1.283 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.398 2.745 2.974 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.350 4.486 2.609 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.319 4.245 0.305 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.213 5.469 1.592 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.162 4.383 1.281 1.00 0.00 H new ATOM 413 N LYS A 31 1.812 4.114 6.235 1.00 0.00 N ATOM 414 CA LYS A 31 2.279 4.933 7.347 1.00 0.00 C ATOM 415 C LYS A 31 3.796 4.849 7.484 1.00 0.00 C ATOM 416 O LYS A 31 4.484 5.869 7.496 1.00 0.00 O ATOM 417 CB LYS A 31 1.613 4.489 8.651 1.00 0.00 C ATOM 418 CG LYS A 31 1.444 5.611 9.660 1.00 0.00 C ATOM 419 CD LYS A 31 0.116 6.327 9.481 1.00 0.00 C ATOM 420 CE LYS A 31 -1.050 5.462 9.933 1.00 0.00 C ATOM 421 NZ LYS A 31 -2.270 6.271 10.202 1.00 0.00 N ATOM 0 H LYS A 31 1.266 3.299 6.513 1.00 0.00 H new ATOM 0 HA LYS A 31 2.006 5.968 7.142 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.635 4.066 8.424 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.208 3.694 9.101 1.00 0.00 H new ATOM 0 HG2 LYS A 31 1.507 5.206 10.670 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.261 6.325 9.552 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.123 7.256 10.051 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -0.015 6.597 8.433 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.269 4.719 9.166 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.770 4.917 10.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -3.042 5.644 10.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -2.069 6.964 10.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.553 6.771 9.335 1.00 0.00 H new ATOM 435 N GLN A 32 4.310 3.627 7.587 1.00 0.00 N ATOM 436 CA GLN A 32 5.745 3.411 7.723 1.00 0.00 C ATOM 437 C GLN A 32 6.524 4.316 6.774 1.00 0.00 C ATOM 438 O GLN A 32 7.547 4.892 7.146 1.00 0.00 O ATOM 439 CB GLN A 32 6.090 1.947 7.449 1.00 0.00 C ATOM 440 CG GLN A 32 7.523 1.582 7.805 1.00 0.00 C ATOM 441 CD GLN A 32 7.783 1.626 9.297 1.00 0.00 C ATOM 442 OE1 GLN A 32 6.940 1.219 10.098 1.00 0.00 O ATOM 443 NE2 GLN A 32 8.953 2.122 9.681 1.00 0.00 N ATOM 0 H GLN A 32 3.754 2.772 7.579 1.00 0.00 H new ATOM 0 HA GLN A 32 6.029 3.658 8.746 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.410 1.310 8.015 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.921 1.734 6.393 1.00 0.00 H new ATOM 0 HG2 GLN A 32 7.743 0.582 7.431 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.204 2.267 7.301 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.622 2.448 8.984 1.00 0.00 H new ATOM 0 HE22 GLN A 32 9.183 2.177 10.673 1.00 0.00 H new ATOM 452 N THR A 33 6.034 4.436 5.544 1.00 0.00 N ATOM 453 CA THR A 33 6.685 5.269 4.540 1.00 0.00 C ATOM 454 C THR A 33 6.320 6.738 4.724 1.00 0.00 C ATOM 455 O THR A 33 7.174 7.617 4.619 1.00 0.00 O ATOM 456 CB THR A 33 6.302 4.832 3.114 1.00 0.00 C ATOM 457 OG1 THR A 33 4.883 4.907 2.942 1.00 0.00 O ATOM 458 CG2 THR A 33 6.777 3.414 2.837 1.00 0.00 C ATOM 0 H THR A 33 5.189 3.967 5.219 1.00 0.00 H new ATOM 0 HA THR A 33 7.760 5.145 4.674 1.00 0.00 H new ATOM 0 HB THR A 33 6.788 5.506 2.409 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.649 4.629 2.032 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.495 3.127 1.824 1.00 0.00 H new ATOM 0 HG22 THR A 33 7.861 3.367 2.939 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.316 2.730 3.549 1.00 0.00 H new ATOM 466 N GLY A 34 5.045 6.996 5.001 1.00 0.00 N ATOM 467 CA GLY A 34 4.590 8.361 5.196 1.00 0.00 C ATOM 468 C GLY A 34 3.992 8.958 3.938 1.00 0.00 C ATOM 469 O GLY A 34 4.469 9.976 3.437 1.00 0.00 O ATOM 0 H GLY A 34 4.320 6.285 5.094 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.847 8.383 5.993 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.428 8.977 5.524 1.00 0.00 H new ATOM 473 N SER A 35 2.944 8.322 3.423 1.00 0.00 N ATOM 474 CA SER A 35 2.282 8.793 2.212 1.00 0.00 C ATOM 475 C SER A 35 3.300 9.331 1.212 1.00 0.00 C ATOM 476 O SER A 35 3.183 10.461 0.737 1.00 0.00 O ATOM 477 CB SER A 35 1.261 9.880 2.554 1.00 0.00 C ATOM 478 OG SER A 35 0.415 9.470 3.614 1.00 0.00 O ATOM 0 H SER A 35 2.535 7.479 3.826 1.00 0.00 H new ATOM 0 HA SER A 35 1.764 7.948 1.758 1.00 0.00 H new ATOM 0 HB2 SER A 35 1.781 10.797 2.833 1.00 0.00 H new ATOM 0 HB3 SER A 35 0.661 10.109 1.674 1.00 0.00 H new ATOM 0 HG SER A 35 -0.501 9.368 3.281 1.00 0.00 H new ATOM 484 N ARG A 36 4.299 8.513 0.895 1.00 0.00 N ATOM 485 CA ARG A 36 5.339 8.907 -0.048 1.00 0.00 C ATOM 486 C ARG A 36 4.878 8.692 -1.486 1.00 0.00 C ATOM 487 O ARG A 36 4.900 9.615 -2.300 1.00 0.00 O ATOM 488 CB ARG A 36 6.620 8.112 0.213 1.00 0.00 C ATOM 489 CG ARG A 36 7.888 8.857 -0.173 1.00 0.00 C ATOM 490 CD ARG A 36 8.424 9.681 0.988 1.00 0.00 C ATOM 491 NE ARG A 36 7.838 11.018 1.027 1.00 0.00 N ATOM 492 CZ ARG A 36 8.326 12.012 1.760 1.00 0.00 C ATOM 493 NH1 ARG A 36 9.403 11.822 2.509 1.00 0.00 N ATOM 494 NH2 ARG A 36 7.737 13.201 1.744 1.00 0.00 N ATOM 0 H ARG A 36 4.410 7.574 1.277 1.00 0.00 H new ATOM 0 HA ARG A 36 5.542 9.968 0.095 1.00 0.00 H new ATOM 0 HB2 ARG A 36 6.668 7.854 1.271 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.576 7.175 -0.342 1.00 0.00 H new ATOM 0 HG2 ARG A 36 8.647 8.144 -0.496 1.00 0.00 H new ATOM 0 HG3 ARG A 36 7.684 9.511 -1.021 1.00 0.00 H new ATOM 0 HD2 ARG A 36 8.214 9.166 1.925 1.00 0.00 H new ATOM 0 HD3 ARG A 36 9.508 9.763 0.905 1.00 0.00 H new ATOM 0 HE ARG A 36 7.009 11.198 0.461 1.00 0.00 H new ATOM 0 HH11 ARG A 36 9.860 10.910 2.524 1.00 0.00 H new ATOM 0 HH12 ARG A 36 9.775 12.588 3.071 1.00 0.00 H new ATOM 0 HH21 ARG A 36 6.909 13.352 1.168 1.00 0.00 H new ATOM 0 HH22 ARG A 36 8.113 13.964 2.307 1.00 0.00 H new ATOM 508 N SER A 37 4.460 7.468 -1.792 1.00 0.00 N ATOM 509 CA SER A 37 3.998 7.130 -3.133 1.00 0.00 C ATOM 510 C SER A 37 3.405 5.725 -3.166 1.00 0.00 C ATOM 511 O SER A 37 3.848 4.836 -2.437 1.00 0.00 O ATOM 512 CB SER A 37 5.150 7.234 -4.134 1.00 0.00 C ATOM 513 OG SER A 37 5.361 8.577 -4.532 1.00 0.00 O ATOM 0 H SER A 37 4.432 6.693 -1.129 1.00 0.00 H new ATOM 0 HA SER A 37 3.219 7.840 -3.412 1.00 0.00 H new ATOM 0 HB2 SER A 37 6.061 6.837 -3.687 1.00 0.00 H new ATOM 0 HB3 SER A 37 4.931 6.622 -5.009 1.00 0.00 H new ATOM 0 HG SER A 37 4.954 9.180 -3.876 1.00 0.00 H new ATOM 519 N ILE A 38 2.402 5.532 -4.016 1.00 0.00 N ATOM 520 CA ILE A 38 1.750 4.235 -4.145 1.00 0.00 C ATOM 521 C ILE A 38 2.773 3.105 -4.171 1.00 0.00 C ATOM 522 O ILE A 38 2.631 2.109 -3.462 1.00 0.00 O ATOM 523 CB ILE A 38 0.888 4.163 -5.419 1.00 0.00 C ATOM 524 CG1 ILE A 38 -0.039 5.377 -5.504 1.00 0.00 C ATOM 525 CG2 ILE A 38 0.083 2.872 -5.442 1.00 0.00 C ATOM 526 CD1 ILE A 38 -0.765 5.675 -4.211 1.00 0.00 C ATOM 0 H ILE A 38 2.023 6.257 -4.625 1.00 0.00 H new ATOM 0 HA ILE A 38 1.106 4.117 -3.274 1.00 0.00 H new ATOM 0 HB ILE A 38 1.548 4.172 -6.287 1.00 0.00 H new ATOM 0 HG12 ILE A 38 0.545 6.251 -5.793 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -0.772 5.209 -6.293 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.521 2.836 -6.349 1.00 0.00 H new ATOM 0 HG22 ILE A 38 0.762 2.019 -5.424 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.569 2.834 -4.570 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -1.404 6.548 -4.345 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -1.377 4.817 -3.931 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.038 5.875 -3.423 1.00 0.00 H new ATOM 538 N GLU A 39 3.805 3.268 -4.993 1.00 0.00 N ATOM 539 CA GLU A 39 4.853 2.261 -5.111 1.00 0.00 C ATOM 540 C GLU A 39 5.621 2.119 -3.800 1.00 0.00 C ATOM 541 O GLU A 39 5.766 1.018 -3.269 1.00 0.00 O ATOM 542 CB GLU A 39 5.817 2.625 -6.242 1.00 0.00 C ATOM 543 CG GLU A 39 5.139 2.778 -7.594 1.00 0.00 C ATOM 544 CD GLU A 39 6.131 2.927 -8.730 1.00 0.00 C ATOM 545 OE1 GLU A 39 6.918 1.985 -8.960 1.00 0.00 O ATOM 546 OE2 GLU A 39 6.121 3.987 -9.390 1.00 0.00 O ATOM 0 H GLU A 39 3.938 4.087 -5.586 1.00 0.00 H new ATOM 0 HA GLU A 39 4.379 1.307 -5.340 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.323 3.557 -5.991 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.585 1.855 -6.315 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.507 1.909 -7.780 1.00 0.00 H new ATOM 0 HG3 GLU A 39 4.484 3.649 -7.572 1.00 0.00 H new ATOM 553 N ALA A 40 6.111 3.241 -3.284 1.00 0.00 N ATOM 554 CA ALA A 40 6.863 3.243 -2.035 1.00 0.00 C ATOM 555 C ALA A 40 6.298 2.223 -1.052 1.00 0.00 C ATOM 556 O ALA A 40 7.012 1.337 -0.584 1.00 0.00 O ATOM 557 CB ALA A 40 6.856 4.634 -1.417 1.00 0.00 C ATOM 0 H ALA A 40 6.001 4.161 -3.711 1.00 0.00 H new ATOM 0 HA ALA A 40 7.892 2.962 -2.259 1.00 0.00 H new ATOM 0 HB1 ALA A 40 7.421 4.621 -0.485 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.313 5.342 -2.109 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.829 4.937 -1.214 1.00 0.00 H new ATOM 563 N ALA A 41 5.012 2.355 -0.744 1.00 0.00 N ATOM 564 CA ALA A 41 4.351 1.443 0.182 1.00 0.00 C ATOM 565 C ALA A 41 4.548 -0.008 -0.242 1.00 0.00 C ATOM 566 O ALA A 41 4.940 -0.853 0.564 1.00 0.00 O ATOM 567 CB ALA A 41 2.868 1.771 0.277 1.00 0.00 C ATOM 0 H ALA A 41 4.407 3.084 -1.122 1.00 0.00 H new ATOM 0 HA ALA A 41 4.804 1.571 1.165 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.387 1.082 0.972 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.744 2.793 0.635 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.410 1.673 -0.707 1.00 0.00 H new ATOM 573 N LEU A 42 4.273 -0.291 -1.510 1.00 0.00 N ATOM 574 CA LEU A 42 4.420 -1.642 -2.042 1.00 0.00 C ATOM 575 C LEU A 42 5.844 -2.151 -1.849 1.00 0.00 C ATOM 576 O LEU A 42 6.055 -3.284 -1.418 1.00 0.00 O ATOM 577 CB LEU A 42 4.052 -1.670 -3.526 1.00 0.00 C ATOM 578 CG LEU A 42 2.691 -1.076 -3.892 1.00 0.00 C ATOM 579 CD1 LEU A 42 2.611 -0.804 -5.386 1.00 0.00 C ATOM 580 CD2 LEU A 42 1.568 -2.008 -3.457 1.00 0.00 C ATOM 0 H LEU A 42 3.947 0.396 -2.189 1.00 0.00 H new ATOM 0 HA LEU A 42 3.743 -2.297 -1.494 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.821 -1.133 -4.081 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.078 -2.705 -3.867 1.00 0.00 H new ATOM 0 HG LEU A 42 2.576 -0.129 -3.365 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.636 -0.382 -5.627 1.00 0.00 H new ATOM 0 HD12 LEU A 42 3.392 -0.099 -5.670 1.00 0.00 H new ATOM 0 HD13 LEU A 42 2.748 -1.737 -5.933 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.607 -1.570 -3.725 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.680 -2.970 -3.956 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.612 -2.152 -2.377 1.00 0.00 H new ATOM 592 N GLU A 43 6.818 -1.305 -2.171 1.00 0.00 N ATOM 593 CA GLU A 43 8.223 -1.670 -2.032 1.00 0.00 C ATOM 594 C GLU A 43 8.508 -2.217 -0.636 1.00 0.00 C ATOM 595 O GLU A 43 9.051 -3.311 -0.485 1.00 0.00 O ATOM 596 CB GLU A 43 9.117 -0.460 -2.309 1.00 0.00 C ATOM 597 CG GLU A 43 9.295 -0.161 -3.788 1.00 0.00 C ATOM 598 CD GLU A 43 10.014 -1.273 -4.526 1.00 0.00 C ATOM 599 OE1 GLU A 43 11.247 -1.392 -4.366 1.00 0.00 O ATOM 600 OE2 GLU A 43 9.344 -2.025 -5.265 1.00 0.00 O ATOM 0 H GLU A 43 6.660 -0.363 -2.529 1.00 0.00 H new ATOM 0 HA GLU A 43 8.443 -2.450 -2.761 1.00 0.00 H new ATOM 0 HB2 GLU A 43 8.691 0.415 -1.819 1.00 0.00 H new ATOM 0 HB3 GLU A 43 10.096 -0.632 -1.861 1.00 0.00 H new ATOM 0 HG2 GLU A 43 8.317 -0.001 -4.243 1.00 0.00 H new ATOM 0 HG3 GLU A 43 9.855 0.767 -3.902 1.00 0.00 H new ATOM 607 N TYR A 44 8.137 -1.447 0.382 1.00 0.00 N ATOM 608 CA TYR A 44 8.354 -1.852 1.765 1.00 0.00 C ATOM 609 C TYR A 44 7.762 -3.233 2.028 1.00 0.00 C ATOM 610 O TYR A 44 8.480 -4.174 2.371 1.00 0.00 O ATOM 611 CB TYR A 44 7.737 -0.830 2.721 1.00 0.00 C ATOM 612 CG TYR A 44 7.923 -1.176 4.181 1.00 0.00 C ATOM 613 CD1 TYR A 44 9.141 -0.964 4.816 1.00 0.00 C ATOM 614 CD2 TYR A 44 6.881 -1.714 4.926 1.00 0.00 C ATOM 615 CE1 TYR A 44 9.315 -1.280 6.149 1.00 0.00 C ATOM 616 CE2 TYR A 44 7.046 -2.031 6.260 1.00 0.00 C ATOM 617 CZ TYR A 44 8.265 -1.813 6.867 1.00 0.00 C ATOM 618 OH TYR A 44 8.435 -2.127 8.196 1.00 0.00 O ATOM 0 H TYR A 44 7.685 -0.539 0.274 1.00 0.00 H new ATOM 0 HA TYR A 44 9.429 -1.899 1.938 1.00 0.00 H new ATOM 0 HB2 TYR A 44 8.179 0.148 2.529 1.00 0.00 H new ATOM 0 HB3 TYR A 44 6.671 -0.745 2.510 1.00 0.00 H new ATOM 0 HD1 TYR A 44 9.965 -0.545 4.258 1.00 0.00 H new ATOM 0 HD2 TYR A 44 5.925 -1.887 4.454 1.00 0.00 H new ATOM 0 HE1 TYR A 44 10.269 -1.111 6.627 1.00 0.00 H new ATOM 0 HE2 TYR A 44 6.225 -2.447 6.825 1.00 0.00 H new ATOM 0 HH TYR A 44 7.599 -2.491 8.556 1.00 0.00 H new ATOM 628 N ILE A 45 6.448 -3.347 1.865 1.00 0.00 N ATOM 629 CA ILE A 45 5.759 -4.613 2.083 1.00 0.00 C ATOM 630 C ILE A 45 6.490 -5.762 1.397 1.00 0.00 C ATOM 631 O ILE A 45 6.562 -6.870 1.928 1.00 0.00 O ATOM 632 CB ILE A 45 4.309 -4.560 1.566 1.00 0.00 C ATOM 633 CG1 ILE A 45 3.531 -3.451 2.278 1.00 0.00 C ATOM 634 CG2 ILE A 45 3.627 -5.905 1.766 1.00 0.00 C ATOM 635 CD1 ILE A 45 2.301 -2.997 1.524 1.00 0.00 C ATOM 0 H ILE A 45 5.840 -2.578 1.583 1.00 0.00 H new ATOM 0 HA ILE A 45 5.747 -4.785 3.159 1.00 0.00 H new ATOM 0 HB ILE A 45 4.327 -4.338 0.499 1.00 0.00 H new ATOM 0 HG12 ILE A 45 3.233 -3.804 3.265 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.190 -2.596 2.431 1.00 0.00 H new ATOM 0 HG21 ILE A 45 2.603 -5.852 1.396 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.172 -6.674 1.218 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.617 -6.154 2.827 1.00 0.00 H new ATOM 0 HD11 ILE A 45 1.799 -2.210 2.087 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.594 -2.614 0.547 1.00 0.00 H new ATOM 0 HD13 ILE A 45 1.622 -3.840 1.394 1.00 0.00 H new