USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=7 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 Set 1.1: A 9 ASN : amide:sc= -2.41 K(o=-2.3,f=-15!) USER MOD Set 1.2: A 35 SER OG : rot 18:sc= 0.118 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 MET CE :methyl 138:sc= -2.08 (180deg=-4.32!) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.0321 K(o=-0.032,f=-0.59) USER MOD Single : A 21 CYS SG : rot -159:sc= -4.23! 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+ -175:sc= 0 (180deg=-0.0422) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 THR OG1 : rot -65:sc= 0.883 USER MOD Single : A 37 SER OG : rot 180:sc= -0.0304 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 82 N ASN A 9 -2.990 8.266 4.339 1.00 0.00 N ATOM 83 CA ASN A 9 -3.661 8.668 3.108 1.00 0.00 C ATOM 84 C ASN A 9 -4.785 7.697 2.759 1.00 0.00 C ATOM 85 O ASN A 9 -4.572 6.487 2.679 1.00 0.00 O ATOM 86 CB ASN A 9 -2.658 8.739 1.955 1.00 0.00 C ATOM 87 CG ASN A 9 -3.121 9.658 0.841 1.00 0.00 C ATOM 88 OD1 ASN A 9 -4.244 9.540 0.351 1.00 0.00 O ATOM 89 ND2 ASN A 9 -2.255 10.580 0.436 1.00 0.00 N ATOM 0 HA ASN A 9 -4.094 9.656 3.266 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -1.697 9.087 2.334 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -2.498 7.738 1.554 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.510 11.227 -0.310 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -1.335 10.641 0.871 1.00 0.00 H new ATOM 96 N ARG A 10 -5.982 8.236 2.553 1.00 0.00 N ATOM 97 CA ARG A 10 -7.140 7.418 2.214 1.00 0.00 C ATOM 98 C ARG A 10 -7.301 7.304 0.700 1.00 0.00 C ATOM 99 O ARG A 10 -7.445 6.206 0.164 1.00 0.00 O ATOM 100 CB ARG A 10 -8.409 8.012 2.828 1.00 0.00 C ATOM 101 CG ARG A 10 -8.372 8.089 4.346 1.00 0.00 C ATOM 102 CD ARG A 10 -9.464 8.999 4.884 1.00 0.00 C ATOM 103 NE ARG A 10 -9.810 8.682 6.267 1.00 0.00 N ATOM 104 CZ ARG A 10 -10.387 9.543 7.097 1.00 0.00 C ATOM 105 NH1 ARG A 10 -10.681 10.769 6.686 1.00 0.00 N ATOM 106 NH2 ARG A 10 -10.670 9.180 8.341 1.00 0.00 N ATOM 0 H ARG A 10 -6.175 9.236 2.615 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.980 6.420 2.622 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.563 9.013 2.425 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -9.266 7.411 2.524 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -8.490 7.090 4.765 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -7.398 8.457 4.669 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -9.135 10.036 4.822 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -10.352 8.908 4.258 1.00 0.00 H new ATOM 0 HE ARG A 10 -9.597 7.747 6.615 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -10.464 11.052 5.730 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -11.124 11.429 7.325 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -10.444 8.238 8.661 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -11.113 9.843 8.977 1.00 0.00 H new ATOM 120 N GLN A 11 -7.275 8.445 0.020 1.00 0.00 N ATOM 121 CA GLN A 11 -7.418 8.472 -1.431 1.00 0.00 C ATOM 122 C GLN A 11 -6.349 7.616 -2.100 1.00 0.00 C ATOM 123 O GLN A 11 -6.623 6.908 -3.068 1.00 0.00 O ATOM 124 CB GLN A 11 -7.333 9.910 -1.946 1.00 0.00 C ATOM 125 CG GLN A 11 -6.115 10.666 -1.441 1.00 0.00 C ATOM 126 CD GLN A 11 -6.028 12.073 -2.000 1.00 0.00 C ATOM 127 OE1 GLN A 11 -6.516 13.026 -1.392 1.00 0.00 O ATOM 128 NE2 GLN A 11 -5.404 12.210 -3.164 1.00 0.00 N ATOM 0 H GLN A 11 -7.156 9.362 0.450 1.00 0.00 H new ATOM 0 HA GLN A 11 -8.396 8.061 -1.682 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.316 9.896 -3.036 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -8.233 10.448 -1.648 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.147 10.713 -0.352 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.213 10.116 -1.710 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.014 11.392 -3.633 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.314 13.133 -3.589 1.00 0.00 H new ATOM 137 N MET A 12 -5.129 7.687 -1.578 1.00 0.00 N ATOM 138 CA MET A 12 -4.018 6.916 -2.125 1.00 0.00 C ATOM 139 C MET A 12 -4.182 5.432 -1.818 1.00 0.00 C ATOM 140 O MET A 12 -3.668 4.577 -2.540 1.00 0.00 O ATOM 141 CB MET A 12 -2.690 7.423 -1.558 1.00 0.00 C ATOM 142 CG MET A 12 -2.221 8.727 -2.182 1.00 0.00 C ATOM 143 SD MET A 12 -0.540 9.164 -1.697 1.00 0.00 S ATOM 144 CE MET A 12 0.317 7.625 -2.024 1.00 0.00 C ATOM 0 H MET A 12 -4.884 8.270 -0.778 1.00 0.00 H new ATOM 0 HA MET A 12 -4.016 7.046 -3.207 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.793 7.561 -0.482 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.925 6.661 -1.710 1.00 0.00 H new ATOM 0 HG2 MET A 12 -2.272 8.645 -3.268 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.899 9.529 -1.891 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.276 7.836 -2.496 1.00 0.00 H new ATOM 0 HE2 MET A 12 0.483 7.095 -1.086 1.00 0.00 H new ATOM 0 HE3 MET A 12 -0.286 7.007 -2.689 1.00 0.00 H new ATOM 154 N LEU A 13 -4.901 5.131 -0.742 1.00 0.00 N ATOM 155 CA LEU A 13 -5.133 3.748 -0.339 1.00 0.00 C ATOM 156 C LEU A 13 -5.874 2.980 -1.428 1.00 0.00 C ATOM 157 O LEU A 13 -5.372 1.983 -1.948 1.00 0.00 O ATOM 158 CB LEU A 13 -5.932 3.704 0.965 1.00 0.00 C ATOM 159 CG LEU A 13 -6.090 2.326 1.609 1.00 0.00 C ATOM 160 CD1 LEU A 13 -7.254 1.574 0.981 1.00 0.00 C ATOM 161 CD2 LEU A 13 -4.803 1.525 1.478 1.00 0.00 C ATOM 0 H LEU A 13 -5.333 5.826 -0.133 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.164 3.274 -0.181 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.451 4.366 1.685 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.925 4.109 0.773 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.302 2.464 2.669 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -7.351 0.596 1.452 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.174 2.140 1.127 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.072 1.447 -0.086 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.934 0.547 1.942 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.560 1.397 0.423 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.991 2.057 1.975 1.00 0.00 H new ATOM 173 N GLN A 14 -7.068 3.452 -1.771 1.00 0.00 N ATOM 174 CA GLN A 14 -7.876 2.810 -2.800 1.00 0.00 C ATOM 175 C GLN A 14 -7.043 2.517 -4.043 1.00 0.00 C ATOM 176 O GLN A 14 -7.400 1.664 -4.854 1.00 0.00 O ATOM 177 CB GLN A 14 -9.068 3.695 -3.168 1.00 0.00 C ATOM 178 CG GLN A 14 -10.149 2.966 -3.951 1.00 0.00 C ATOM 179 CD GLN A 14 -11.067 2.153 -3.060 1.00 0.00 C ATOM 180 OE1 GLN A 14 -11.864 2.706 -2.301 1.00 0.00 O ATOM 181 NE2 GLN A 14 -10.960 0.832 -3.147 1.00 0.00 N ATOM 0 H GLN A 14 -7.497 4.277 -1.351 1.00 0.00 H new ATOM 0 HA GLN A 14 -8.243 1.865 -2.400 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -9.504 4.101 -2.255 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -8.713 4.542 -3.756 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -10.740 3.692 -4.509 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -9.681 2.307 -4.682 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -10.286 0.416 -3.790 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -11.552 0.233 -2.571 1.00 0.00 H new ATOM 190 N GLU A 15 -5.930 3.230 -4.185 1.00 0.00 N ATOM 191 CA GLU A 15 -5.046 3.046 -5.331 1.00 0.00 C ATOM 192 C GLU A 15 -4.116 1.856 -5.115 1.00 0.00 C ATOM 193 O GLU A 15 -4.112 0.907 -5.900 1.00 0.00 O ATOM 194 CB GLU A 15 -4.223 4.313 -5.576 1.00 0.00 C ATOM 195 CG GLU A 15 -3.816 4.502 -7.028 1.00 0.00 C ATOM 196 CD GLU A 15 -3.311 3.221 -7.663 1.00 0.00 C ATOM 197 OE1 GLU A 15 -2.154 2.839 -7.389 1.00 0.00 O ATOM 198 OE2 GLU A 15 -4.072 2.601 -8.435 1.00 0.00 O ATOM 0 H GLU A 15 -5.619 3.940 -3.522 1.00 0.00 H new ATOM 0 HA GLU A 15 -5.664 2.847 -6.207 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.800 5.179 -5.253 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.326 4.279 -4.957 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -4.670 4.873 -7.596 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.039 5.264 -7.087 1.00 0.00 H new ATOM 205 N LEU A 16 -3.329 1.914 -4.046 1.00 0.00 N ATOM 206 CA LEU A 16 -2.394 0.841 -3.726 1.00 0.00 C ATOM 207 C LEU A 16 -3.130 -0.478 -3.515 1.00 0.00 C ATOM 208 O LEU A 16 -2.673 -1.534 -3.954 1.00 0.00 O ATOM 209 CB LEU A 16 -1.590 1.196 -2.474 1.00 0.00 C ATOM 210 CG LEU A 16 -2.326 1.057 -1.142 1.00 0.00 C ATOM 211 CD1 LEU A 16 -2.229 -0.370 -0.624 1.00 0.00 C ATOM 212 CD2 LEU A 16 -1.768 2.036 -0.119 1.00 0.00 C ATOM 0 H LEU A 16 -3.320 2.692 -3.387 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.711 0.724 -4.568 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.704 0.562 -2.444 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.243 2.225 -2.569 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.378 1.292 -1.305 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.759 -0.449 0.325 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.677 -1.051 -1.348 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.182 -0.634 -0.478 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.304 1.923 0.823 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.709 1.832 0.039 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.891 3.055 -0.486 1.00 0.00 H new ATOM 224 N VAL A 17 -4.273 -0.411 -2.840 1.00 0.00 N ATOM 225 CA VAL A 17 -5.075 -1.599 -2.573 1.00 0.00 C ATOM 226 C VAL A 17 -5.541 -2.251 -3.870 1.00 0.00 C ATOM 227 O VAL A 17 -5.595 -3.475 -3.977 1.00 0.00 O ATOM 228 CB VAL A 17 -6.305 -1.264 -1.709 1.00 0.00 C ATOM 229 CG1 VAL A 17 -7.386 -0.604 -2.552 1.00 0.00 C ATOM 230 CG2 VAL A 17 -6.837 -2.517 -1.031 1.00 0.00 C ATOM 0 H VAL A 17 -4.665 0.454 -2.468 1.00 0.00 H new ATOM 0 HA VAL A 17 -4.437 -2.295 -2.029 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.002 -0.560 -0.934 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -8.247 -0.375 -1.925 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -6.997 0.317 -2.986 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.689 -1.281 -3.350 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -7.706 -2.262 -0.425 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -7.125 -3.246 -1.788 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -6.062 -2.943 -0.393 1.00 0.00 H new ATOM 240 N ASN A 18 -5.875 -1.423 -4.855 1.00 0.00 N ATOM 241 CA ASN A 18 -6.337 -1.918 -6.147 1.00 0.00 C ATOM 242 C ASN A 18 -5.326 -2.888 -6.750 1.00 0.00 C ATOM 243 O ASN A 18 -5.698 -3.906 -7.333 1.00 0.00 O ATOM 244 CB ASN A 18 -6.578 -0.752 -7.107 1.00 0.00 C ATOM 245 CG ASN A 18 -7.516 -1.121 -8.241 1.00 0.00 C ATOM 246 OD1 ASN A 18 -7.685 -2.297 -8.563 1.00 0.00 O ATOM 247 ND2 ASN A 18 -8.130 -0.114 -8.852 1.00 0.00 N ATOM 0 H ASN A 18 -5.834 -0.406 -4.783 1.00 0.00 H new ATOM 0 HA ASN A 18 -7.275 -2.450 -5.990 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -6.994 0.090 -6.554 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.625 -0.422 -7.520 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -8.772 -0.300 -9.622 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -7.959 0.845 -8.551 1.00 0.00 H new ATOM 254 N ALA A 19 -4.045 -2.565 -6.605 1.00 0.00 N ATOM 255 CA ALA A 19 -2.980 -3.409 -7.133 1.00 0.00 C ATOM 256 C ALA A 19 -3.125 -4.846 -6.645 1.00 0.00 C ATOM 257 O ALA A 19 -3.137 -5.784 -7.441 1.00 0.00 O ATOM 258 CB ALA A 19 -1.620 -2.850 -6.740 1.00 0.00 C ATOM 0 H ALA A 19 -3.720 -1.725 -6.126 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.059 -3.413 -8.220 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.834 -3.490 -7.141 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.510 -1.844 -7.144 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.541 -2.816 -5.653 1.00 0.00 H new ATOM 264 N GLY A 20 -3.233 -5.011 -5.330 1.00 0.00 N ATOM 265 CA GLY A 20 -3.375 -6.338 -4.759 1.00 0.00 C ATOM 266 C GLY A 20 -2.815 -6.426 -3.352 1.00 0.00 C ATOM 267 O GLY A 20 -2.016 -7.313 -3.049 1.00 0.00 O ATOM 0 H GLY A 20 -3.225 -4.250 -4.651 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.430 -6.613 -4.745 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.865 -7.061 -5.396 1.00 0.00 H new ATOM 271 N CYS A 21 -3.234 -5.504 -2.492 1.00 0.00 N ATOM 272 CA CYS A 21 -2.767 -5.479 -1.111 1.00 0.00 C ATOM 273 C CYS A 21 -3.943 -5.488 -0.139 1.00 0.00 C ATOM 274 O CYS A 21 -5.084 -5.238 -0.529 1.00 0.00 O ATOM 275 CB CYS A 21 -1.897 -4.246 -0.866 1.00 0.00 C ATOM 276 SG CYS A 21 -0.923 -4.320 0.656 1.00 0.00 S ATOM 0 H CYS A 21 -3.896 -4.764 -2.727 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.170 -6.375 -0.940 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.221 -4.118 -1.711 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.537 -3.364 -0.833 1.00 0.00 H new ATOM 0 HG CYS A 21 -0.579 -3.117 1.010 1.00 0.00 H new ATOM 282 N ASP A 22 -3.657 -5.777 1.125 1.00 0.00 N ATOM 283 CA ASP A 22 -4.691 -5.818 2.153 1.00 0.00 C ATOM 284 C ASP A 22 -5.005 -4.416 2.665 1.00 0.00 C ATOM 285 O ASP A 22 -4.119 -3.567 2.758 1.00 0.00 O ATOM 286 CB ASP A 22 -4.252 -6.712 3.313 1.00 0.00 C ATOM 287 CG ASP A 22 -4.370 -8.188 2.985 1.00 0.00 C ATOM 288 OD1 ASP A 22 -5.511 -8.693 2.924 1.00 0.00 O ATOM 289 OD2 ASP A 22 -3.322 -8.837 2.788 1.00 0.00 O ATOM 0 H ASP A 22 -2.718 -5.986 1.463 1.00 0.00 H new ATOM 0 HA ASP A 22 -5.595 -6.233 1.707 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -3.219 -6.482 3.574 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -4.859 -6.488 4.190 1.00 0.00 H new ATOM 294 N GLN A 23 -6.271 -4.181 2.994 1.00 0.00 N ATOM 295 CA GLN A 23 -6.701 -2.881 3.494 1.00 0.00 C ATOM 296 C GLN A 23 -6.080 -2.590 4.857 1.00 0.00 C ATOM 297 O GLN A 23 -5.720 -1.452 5.154 1.00 0.00 O ATOM 298 CB GLN A 23 -8.227 -2.829 3.594 1.00 0.00 C ATOM 299 CG GLN A 23 -8.802 -1.435 3.399 1.00 0.00 C ATOM 300 CD GLN A 23 -10.202 -1.297 3.962 1.00 0.00 C ATOM 301 OE1 GLN A 23 -11.166 -1.807 3.390 1.00 0.00 O ATOM 302 NE2 GLN A 23 -10.323 -0.607 5.090 1.00 0.00 N ATOM 0 H GLN A 23 -7.016 -4.874 2.923 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.364 -2.119 2.791 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -8.655 -3.497 2.847 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -8.532 -3.206 4.570 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -8.148 -0.706 3.878 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -8.817 -1.198 2.335 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.497 -0.201 5.531 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -11.241 -0.483 5.516 1.00 0.00 H new ATOM 311 N GLU A 24 -5.959 -3.627 5.680 1.00 0.00 N ATOM 312 CA GLU A 24 -5.382 -3.480 7.011 1.00 0.00 C ATOM 313 C GLU A 24 -3.864 -3.344 6.935 1.00 0.00 C ATOM 314 O GLU A 24 -3.266 -2.542 7.651 1.00 0.00 O ATOM 315 CB GLU A 24 -5.754 -4.679 7.887 1.00 0.00 C ATOM 316 CG GLU A 24 -5.337 -6.016 7.297 1.00 0.00 C ATOM 317 CD GLU A 24 -5.832 -7.194 8.114 1.00 0.00 C ATOM 318 OE1 GLU A 24 -6.932 -7.090 8.697 1.00 0.00 O ATOM 319 OE2 GLU A 24 -5.120 -8.218 8.171 1.00 0.00 O ATOM 0 H GLU A 24 -6.252 -4.576 5.449 1.00 0.00 H new ATOM 0 HA GLU A 24 -5.789 -2.572 7.457 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.288 -4.562 8.865 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.832 -4.682 8.046 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -5.722 -6.096 6.280 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -4.250 -6.056 7.230 1.00 0.00 H new ATOM 326 N MET A 25 -3.248 -4.134 6.062 1.00 0.00 N ATOM 327 CA MET A 25 -1.800 -4.101 5.891 1.00 0.00 C ATOM 328 C MET A 25 -1.361 -2.800 5.226 1.00 0.00 C ATOM 329 O MET A 25 -0.448 -2.126 5.704 1.00 0.00 O ATOM 330 CB MET A 25 -1.336 -5.296 5.056 1.00 0.00 C ATOM 331 CG MET A 25 0.168 -5.514 5.090 1.00 0.00 C ATOM 332 SD MET A 25 0.705 -6.424 6.551 1.00 0.00 S ATOM 333 CE MET A 25 0.815 -8.086 5.893 1.00 0.00 C ATOM 0 H MET A 25 -3.729 -4.805 5.462 1.00 0.00 H new ATOM 0 HA MET A 25 -1.341 -4.157 6.878 1.00 0.00 H new ATOM 0 HB2 MET A 25 -1.834 -6.196 5.417 1.00 0.00 H new ATOM 0 HB3 MET A 25 -1.651 -5.151 4.023 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.473 -6.058 4.196 1.00 0.00 H new ATOM 0 HG3 MET A 25 0.672 -4.548 5.063 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.137 -8.768 6.680 1.00 0.00 H new ATOM 0 HE2 MET A 25 -0.162 -8.396 5.521 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.537 -8.107 5.077 1.00 0.00 H new ATOM 343 N ALA A 26 -2.015 -2.454 4.123 1.00 0.00 N ATOM 344 CA ALA A 26 -1.692 -1.234 3.394 1.00 0.00 C ATOM 345 C ALA A 26 -1.571 -0.045 4.341 1.00 0.00 C ATOM 346 O ALA A 26 -0.488 0.509 4.523 1.00 0.00 O ATOM 347 CB ALA A 26 -2.746 -0.960 2.331 1.00 0.00 C ATOM 0 H ALA A 26 -2.772 -3.002 3.714 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.728 -1.376 2.906 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.492 -0.046 1.794 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.782 -1.794 1.630 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.720 -0.843 2.806 1.00 0.00 H new ATOM 353 N GLY A 27 -2.692 0.343 4.942 1.00 0.00 N ATOM 354 CA GLY A 27 -2.689 1.465 5.863 1.00 0.00 C ATOM 355 C GLY A 27 -1.436 1.513 6.715 1.00 0.00 C ATOM 356 O GLY A 27 -0.783 2.552 6.812 1.00 0.00 O ATOM 0 H GLY A 27 -3.601 -0.099 4.808 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.777 2.394 5.299 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.563 1.401 6.511 1.00 0.00 H new ATOM 360 N ARG A 28 -1.101 0.387 7.335 1.00 0.00 N ATOM 361 CA ARG A 28 0.080 0.306 8.186 1.00 0.00 C ATOM 362 C ARG A 28 1.314 0.825 7.453 1.00 0.00 C ATOM 363 O ARG A 28 1.979 1.751 7.916 1.00 0.00 O ATOM 364 CB ARG A 28 0.311 -1.138 8.638 1.00 0.00 C ATOM 365 CG ARG A 28 -0.529 -1.542 9.838 1.00 0.00 C ATOM 366 CD ARG A 28 -0.626 -3.054 9.966 1.00 0.00 C ATOM 367 NE ARG A 28 -1.314 -3.457 11.190 1.00 0.00 N ATOM 368 CZ ARG A 28 -1.789 -4.680 11.398 1.00 0.00 C ATOM 369 NH1 ARG A 28 -1.650 -5.615 10.468 1.00 0.00 N ATOM 370 NH2 ARG A 28 -2.403 -4.970 12.537 1.00 0.00 N ATOM 0 H ARG A 28 -1.630 -0.482 7.264 1.00 0.00 H new ATOM 0 HA ARG A 28 -0.090 0.931 9.063 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.090 -1.809 7.808 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.365 -1.269 8.882 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.092 -1.126 10.746 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.529 -1.119 9.743 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.155 -3.458 9.103 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.376 -3.484 9.955 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.436 -2.761 11.925 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.178 -5.396 9.591 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.015 -6.553 10.630 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.511 -4.254 13.255 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.767 -5.910 12.695 1.00 0.00 H new ATOM 384 N ALA A 29 1.614 0.220 6.308 1.00 0.00 N ATOM 385 CA ALA A 29 2.766 0.622 5.511 1.00 0.00 C ATOM 386 C ALA A 29 2.679 2.094 5.123 1.00 0.00 C ATOM 387 O ALA A 29 3.609 2.866 5.363 1.00 0.00 O ATOM 388 CB ALA A 29 2.878 -0.248 4.268 1.00 0.00 C ATOM 0 H ALA A 29 1.075 -0.550 5.912 1.00 0.00 H new ATOM 0 HA ALA A 29 3.661 0.486 6.118 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.743 0.064 3.682 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.996 -1.291 4.563 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.975 -0.141 3.667 1.00 0.00 H new ATOM 394 N LEU A 30 1.558 2.477 4.522 1.00 0.00 N ATOM 395 CA LEU A 30 1.350 3.857 4.099 1.00 0.00 C ATOM 396 C LEU A 30 1.882 4.833 5.144 1.00 0.00 C ATOM 397 O LEU A 30 2.369 5.913 4.810 1.00 0.00 O ATOM 398 CB LEU A 30 -0.138 4.117 3.853 1.00 0.00 C ATOM 399 CG LEU A 30 -0.639 3.853 2.433 1.00 0.00 C ATOM 400 CD1 LEU A 30 -2.136 4.102 2.340 1.00 0.00 C ATOM 401 CD2 LEU A 30 0.111 4.722 1.433 1.00 0.00 C ATOM 0 H LEU A 30 0.779 1.851 4.317 1.00 0.00 H new ATOM 0 HA LEU A 30 1.899 4.013 3.170 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.713 3.497 4.541 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.351 5.156 4.105 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.450 2.807 2.190 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.474 3.909 1.322 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.659 3.438 3.028 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.350 5.138 2.603 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.258 4.521 0.427 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.047 5.773 1.674 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.176 4.495 1.480 1.00 0.00 H new ATOM 413 N LYS A 31 1.787 4.445 6.411 1.00 0.00 N ATOM 414 CA LYS A 31 2.262 5.282 7.506 1.00 0.00 C ATOM 415 C LYS A 31 3.753 5.071 7.746 1.00 0.00 C ATOM 416 O LYS A 31 4.554 5.990 7.576 1.00 0.00 O ATOM 417 CB LYS A 31 1.480 4.975 8.786 1.00 0.00 C ATOM 418 CG LYS A 31 1.349 6.167 9.719 1.00 0.00 C ATOM 419 CD LYS A 31 0.416 7.222 9.149 1.00 0.00 C ATOM 420 CE LYS A 31 0.801 8.617 9.616 1.00 0.00 C ATOM 421 NZ LYS A 31 0.738 8.743 11.098 1.00 0.00 N ATOM 0 H LYS A 31 1.385 3.555 6.705 1.00 0.00 H new ATOM 0 HA LYS A 31 2.101 6.324 7.230 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.484 4.623 8.518 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.974 4.161 9.317 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.974 5.833 10.687 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.332 6.605 9.892 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.441 7.182 8.060 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -0.608 7.005 9.452 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.810 8.849 9.274 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.134 9.349 9.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.925 9.729 11.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.207 8.465 11.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.453 8.123 11.530 1.00 0.00 H new ATOM 435 N GLN A 32 4.118 3.855 8.139 1.00 0.00 N ATOM 436 CA GLN A 32 5.514 3.524 8.401 1.00 0.00 C ATOM 437 C GLN A 32 6.423 4.110 7.326 1.00 0.00 C ATOM 438 O GLN A 32 7.291 4.935 7.613 1.00 0.00 O ATOM 439 CB GLN A 32 5.697 2.007 8.469 1.00 0.00 C ATOM 440 CG GLN A 32 7.070 1.581 8.963 1.00 0.00 C ATOM 441 CD GLN A 32 7.165 1.561 10.476 1.00 0.00 C ATOM 442 OE1 GLN A 32 6.721 0.613 11.124 1.00 0.00 O ATOM 443 NE2 GLN A 32 7.746 2.609 11.047 1.00 0.00 N ATOM 0 H GLN A 32 3.467 3.083 8.283 1.00 0.00 H new ATOM 0 HA GLN A 32 5.790 3.959 9.362 1.00 0.00 H new ATOM 0 HB2 GLN A 32 4.937 1.587 9.128 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.529 1.584 7.478 1.00 0.00 H new ATOM 0 HG2 GLN A 32 7.300 0.589 8.575 1.00 0.00 H new ATOM 0 HG3 GLN A 32 7.823 2.261 8.564 1.00 0.00 H new ATOM 0 HE21 GLN A 32 8.100 3.373 10.471 1.00 0.00 H new ATOM 0 HE22 GLN A 32 7.839 2.651 12.062 1.00 0.00 H new ATOM 452 N THR A 33 6.218 3.679 6.085 1.00 0.00 N ATOM 453 CA THR A 33 7.020 4.160 4.967 1.00 0.00 C ATOM 454 C THR A 33 6.750 5.634 4.690 1.00 0.00 C ATOM 455 O THR A 33 7.667 6.454 4.690 1.00 0.00 O ATOM 456 CB THR A 33 6.742 3.349 3.687 1.00 0.00 C ATOM 457 OG1 THR A 33 5.334 3.310 3.429 1.00 0.00 O ATOM 458 CG2 THR A 33 7.279 1.932 3.816 1.00 0.00 C ATOM 0 H THR A 33 5.503 2.998 5.829 1.00 0.00 H new ATOM 0 HA THR A 33 8.065 4.032 5.250 1.00 0.00 H new ATOM 0 HB THR A 33 7.250 3.838 2.856 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.883 2.819 4.147 1.00 0.00 H new ATOM 0 HG21 THR A 33 7.071 1.379 2.900 1.00 0.00 H new ATOM 0 HG22 THR A 33 8.356 1.965 3.983 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.796 1.435 4.657 1.00 0.00 H new ATOM 466 N GLY A 34 5.484 5.965 4.455 1.00 0.00 N ATOM 467 CA GLY A 34 5.116 7.342 4.180 1.00 0.00 C ATOM 468 C GLY A 34 4.292 7.480 2.915 1.00 0.00 C ATOM 469 O GLY A 34 4.558 6.811 1.917 1.00 0.00 O ATOM 0 H GLY A 34 4.707 5.305 4.450 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.551 7.739 5.023 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.019 7.945 4.089 1.00 0.00 H new ATOM 473 N SER A 35 3.289 8.351 2.956 1.00 0.00 N ATOM 474 CA SER A 35 2.420 8.571 1.806 1.00 0.00 C ATOM 475 C SER A 35 3.108 9.453 0.767 1.00 0.00 C ATOM 476 O SER A 35 2.542 10.444 0.305 1.00 0.00 O ATOM 477 CB SER A 35 1.106 9.216 2.248 1.00 0.00 C ATOM 478 OG SER A 35 0.250 9.440 1.142 1.00 0.00 O ATOM 0 H SER A 35 3.058 8.916 3.773 1.00 0.00 H new ATOM 0 HA SER A 35 2.206 7.603 1.353 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.607 8.573 2.973 1.00 0.00 H new ATOM 0 HB3 SER A 35 1.312 10.162 2.749 1.00 0.00 H new ATOM 0 HG SER A 35 0.542 8.890 0.385 1.00 0.00 H new ATOM 484 N ARG A 36 4.332 9.084 0.405 1.00 0.00 N ATOM 485 CA ARG A 36 5.098 9.841 -0.578 1.00 0.00 C ATOM 486 C ARG A 36 4.818 9.338 -1.991 1.00 0.00 C ATOM 487 O ARG A 36 4.613 10.128 -2.913 1.00 0.00 O ATOM 488 CB ARG A 36 6.595 9.740 -0.277 1.00 0.00 C ATOM 489 CG ARG A 36 7.135 8.321 -0.344 1.00 0.00 C ATOM 490 CD ARG A 36 8.466 8.197 0.381 1.00 0.00 C ATOM 491 NE ARG A 36 9.573 8.725 -0.413 1.00 0.00 N ATOM 492 CZ ARG A 36 10.851 8.479 -0.147 1.00 0.00 C ATOM 493 NH1 ARG A 36 11.182 7.717 0.887 1.00 0.00 N ATOM 494 NH2 ARG A 36 11.801 8.996 -0.915 1.00 0.00 N ATOM 0 H ARG A 36 4.814 8.266 0.777 1.00 0.00 H new ATOM 0 HA ARG A 36 4.791 10.885 -0.515 1.00 0.00 H new ATOM 0 HB2 ARG A 36 7.142 10.362 -0.985 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.785 10.146 0.717 1.00 0.00 H new ATOM 0 HG2 ARG A 36 6.413 7.634 0.098 1.00 0.00 H new ATOM 0 HG3 ARG A 36 7.258 8.026 -1.386 1.00 0.00 H new ATOM 0 HD2 ARG A 36 8.413 8.731 1.330 1.00 0.00 H new ATOM 0 HD3 ARG A 36 8.655 7.149 0.615 1.00 0.00 H new ATOM 0 HE ARG A 36 9.352 9.315 -1.215 1.00 0.00 H new ATOM 0 HH11 ARG A 36 10.454 7.318 1.480 1.00 0.00 H new ATOM 0 HH12 ARG A 36 12.164 7.530 1.089 1.00 0.00 H new ATOM 0 HH21 ARG A 36 11.550 9.583 -1.711 1.00 0.00 H new ATOM 0 HH22 ARG A 36 12.782 8.807 -0.710 1.00 0.00 H new ATOM 508 N SER A 37 4.811 8.019 -2.153 1.00 0.00 N ATOM 509 CA SER A 37 4.560 7.410 -3.454 1.00 0.00 C ATOM 510 C SER A 37 3.985 6.006 -3.295 1.00 0.00 C ATOM 511 O SER A 37 4.592 5.144 -2.658 1.00 0.00 O ATOM 512 CB SER A 37 5.851 7.356 -4.273 1.00 0.00 C ATOM 513 OG SER A 37 6.337 8.658 -4.547 1.00 0.00 O ATOM 0 H SER A 37 4.976 7.351 -1.400 1.00 0.00 H new ATOM 0 HA SER A 37 3.830 8.025 -3.981 1.00 0.00 H new ATOM 0 HB2 SER A 37 6.607 6.790 -3.729 1.00 0.00 H new ATOM 0 HB3 SER A 37 5.669 6.828 -5.209 1.00 0.00 H new ATOM 0 HG SER A 37 7.163 8.595 -5.070 1.00 0.00 H new ATOM 519 N ILE A 38 2.812 5.783 -3.879 1.00 0.00 N ATOM 520 CA ILE A 38 2.156 4.484 -3.803 1.00 0.00 C ATOM 521 C ILE A 38 3.167 3.349 -3.926 1.00 0.00 C ATOM 522 O ILE A 38 3.070 2.340 -3.229 1.00 0.00 O ATOM 523 CB ILE A 38 1.089 4.327 -4.903 1.00 0.00 C ATOM 524 CG1 ILE A 38 0.003 5.393 -4.745 1.00 0.00 C ATOM 525 CG2 ILE A 38 0.483 2.933 -4.857 1.00 0.00 C ATOM 526 CD1 ILE A 38 -0.836 5.590 -5.988 1.00 0.00 C ATOM 0 H ILE A 38 2.297 6.485 -4.410 1.00 0.00 H new ATOM 0 HA ILE A 38 1.672 4.432 -2.828 1.00 0.00 H new ATOM 0 HB ILE A 38 1.565 4.462 -5.874 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -0.649 5.116 -3.917 1.00 0.00 H new ATOM 0 HG13 ILE A 38 0.471 6.341 -4.479 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.269 2.837 -5.640 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.266 2.191 -5.013 1.00 0.00 H new ATOM 0 HG23 ILE A 38 0.017 2.771 -3.885 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -1.585 6.360 -5.803 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -0.195 5.898 -6.814 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -1.333 4.654 -6.244 1.00 0.00 H new ATOM 538 N GLU A 39 4.139 3.524 -4.817 1.00 0.00 N ATOM 539 CA GLU A 39 5.169 2.514 -5.030 1.00 0.00 C ATOM 540 C GLU A 39 5.880 2.178 -3.722 1.00 0.00 C ATOM 541 O GLU A 39 6.101 1.009 -3.406 1.00 0.00 O ATOM 542 CB GLU A 39 6.186 3.001 -6.065 1.00 0.00 C ATOM 543 CG GLU A 39 5.581 3.265 -7.434 1.00 0.00 C ATOM 544 CD GLU A 39 6.619 3.268 -8.539 1.00 0.00 C ATOM 545 OE1 GLU A 39 7.163 2.186 -8.846 1.00 0.00 O ATOM 546 OE2 GLU A 39 6.888 4.352 -9.098 1.00 0.00 O ATOM 0 H GLU A 39 4.234 4.354 -5.402 1.00 0.00 H new ATOM 0 HA GLU A 39 4.685 1.611 -5.403 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.653 3.916 -5.701 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.976 2.257 -6.164 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.830 2.505 -7.648 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.067 4.226 -7.421 1.00 0.00 H new ATOM 553 N ALA A 40 6.236 3.211 -2.966 1.00 0.00 N ATOM 554 CA ALA A 40 6.921 3.026 -1.693 1.00 0.00 C ATOM 555 C ALA A 40 6.190 2.012 -0.819 1.00 0.00 C ATOM 556 O ALA A 40 6.800 1.088 -0.282 1.00 0.00 O ATOM 557 CB ALA A 40 7.050 4.356 -0.965 1.00 0.00 C ATOM 0 H ALA A 40 6.061 4.185 -3.213 1.00 0.00 H new ATOM 0 HA ALA A 40 7.919 2.638 -1.898 1.00 0.00 H new ATOM 0 HB1 ALA A 40 7.564 4.203 -0.016 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.621 5.053 -1.578 1.00 0.00 H new ATOM 0 HB3 ALA A 40 6.058 4.766 -0.779 1.00 0.00 H new ATOM 563 N ALA A 41 4.880 2.191 -0.681 1.00 0.00 N ATOM 564 CA ALA A 41 4.067 1.291 0.126 1.00 0.00 C ATOM 565 C ALA A 41 4.286 -0.162 -0.281 1.00 0.00 C ATOM 566 O ALA A 41 4.788 -0.968 0.503 1.00 0.00 O ATOM 567 CB ALA A 41 2.595 1.658 0.006 1.00 0.00 C ATOM 0 H ALA A 41 4.360 2.952 -1.118 1.00 0.00 H new ATOM 0 HA ALA A 41 4.374 1.400 1.166 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.000 0.977 0.614 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.445 2.680 0.354 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.284 1.580 -1.036 1.00 0.00 H new ATOM 573 N LEU A 42 3.908 -0.490 -1.512 1.00 0.00 N ATOM 574 CA LEU A 42 4.063 -1.847 -2.024 1.00 0.00 C ATOM 575 C LEU A 42 5.505 -2.322 -1.879 1.00 0.00 C ATOM 576 O LEU A 42 5.771 -3.345 -1.249 1.00 0.00 O ATOM 577 CB LEU A 42 3.637 -1.911 -3.492 1.00 0.00 C ATOM 578 CG LEU A 42 2.250 -1.355 -3.813 1.00 0.00 C ATOM 579 CD1 LEU A 42 2.059 -1.233 -5.317 1.00 0.00 C ATOM 580 CD2 LEU A 42 1.168 -2.236 -3.206 1.00 0.00 C ATOM 0 H LEU A 42 3.492 0.165 -2.174 1.00 0.00 H new ATOM 0 HA LEU A 42 3.423 -2.506 -1.438 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.371 -1.367 -4.087 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.673 -2.951 -3.815 1.00 0.00 H new ATOM 0 HG LEU A 42 2.168 -0.360 -3.375 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.066 -0.836 -5.527 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.813 -0.560 -5.726 1.00 0.00 H new ATOM 0 HD13 LEU A 42 2.161 -2.216 -5.778 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.187 -1.825 -3.445 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.248 -3.244 -3.614 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.293 -2.272 -2.124 1.00 0.00 H new ATOM 592 N GLU A 43 6.432 -1.570 -2.464 1.00 0.00 N ATOM 593 CA GLU A 43 7.847 -1.915 -2.399 1.00 0.00 C ATOM 594 C GLU A 43 8.213 -2.451 -1.018 1.00 0.00 C ATOM 595 O GLU A 43 8.782 -3.536 -0.892 1.00 0.00 O ATOM 596 CB GLU A 43 8.708 -0.693 -2.728 1.00 0.00 C ATOM 597 CG GLU A 43 10.081 -1.046 -3.275 1.00 0.00 C ATOM 598 CD GLU A 43 11.092 0.067 -3.075 1.00 0.00 C ATOM 599 OE1 GLU A 43 11.239 0.535 -1.927 1.00 0.00 O ATOM 600 OE2 GLU A 43 11.735 0.470 -4.067 1.00 0.00 O ATOM 0 H GLU A 43 6.229 -0.719 -2.988 1.00 0.00 H new ATOM 0 HA GLU A 43 8.039 -2.695 -3.136 1.00 0.00 H new ATOM 0 HB2 GLU A 43 8.184 -0.075 -3.457 1.00 0.00 H new ATOM 0 HB3 GLU A 43 8.829 -0.091 -1.827 1.00 0.00 H new ATOM 0 HG2 GLU A 43 10.441 -1.951 -2.786 1.00 0.00 H new ATOM 0 HG3 GLU A 43 9.998 -1.270 -4.339 1.00 0.00 H new ATOM 607 N TYR A 44 7.883 -1.684 0.015 1.00 0.00 N ATOM 608 CA TYR A 44 8.179 -2.080 1.387 1.00 0.00 C ATOM 609 C TYR A 44 7.533 -3.421 1.718 1.00 0.00 C ATOM 610 O TYR A 44 8.163 -4.295 2.315 1.00 0.00 O ATOM 611 CB TYR A 44 7.690 -1.010 2.365 1.00 0.00 C ATOM 612 CG TYR A 44 7.947 -1.353 3.815 1.00 0.00 C ATOM 613 CD1 TYR A 44 9.241 -1.427 4.313 1.00 0.00 C ATOM 614 CD2 TYR A 44 6.894 -1.602 4.687 1.00 0.00 C ATOM 615 CE1 TYR A 44 9.480 -1.741 5.637 1.00 0.00 C ATOM 616 CE2 TYR A 44 7.123 -1.916 6.013 1.00 0.00 C ATOM 617 CZ TYR A 44 8.418 -1.984 6.483 1.00 0.00 C ATOM 618 OH TYR A 44 8.652 -2.295 7.803 1.00 0.00 O ATOM 0 H TYR A 44 7.410 -0.784 -0.071 1.00 0.00 H new ATOM 0 HA TYR A 44 9.260 -2.185 1.483 1.00 0.00 H new ATOM 0 HB2 TYR A 44 8.180 -0.065 2.131 1.00 0.00 H new ATOM 0 HB3 TYR A 44 6.620 -0.859 2.220 1.00 0.00 H new ATOM 0 HD1 TYR A 44 10.075 -1.236 3.654 1.00 0.00 H new ATOM 0 HD2 TYR A 44 5.879 -1.549 4.322 1.00 0.00 H new ATOM 0 HE1 TYR A 44 10.493 -1.796 6.008 1.00 0.00 H new ATOM 0 HE2 TYR A 44 6.293 -2.107 6.677 1.00 0.00 H new ATOM 0 HH TYR A 44 7.798 -2.436 8.262 1.00 0.00 H new ATOM 628 N ILE A 45 6.273 -3.577 1.326 1.00 0.00 N ATOM 629 CA ILE A 45 5.542 -4.812 1.580 1.00 0.00 C ATOM 630 C ILE A 45 6.277 -6.015 0.998 1.00 0.00 C ATOM 631 O ILE A 45 6.492 -7.015 1.684 1.00 0.00 O ATOM 632 CB ILE A 45 4.121 -4.757 0.987 1.00 0.00 C ATOM 633 CG1 ILE A 45 3.323 -3.618 1.624 1.00 0.00 C ATOM 634 CG2 ILE A 45 3.411 -6.087 1.190 1.00 0.00 C ATOM 635 CD1 ILE A 45 2.036 -3.301 0.896 1.00 0.00 C ATOM 0 H ILE A 45 5.737 -2.864 0.831 1.00 0.00 H new ATOM 0 HA ILE A 45 5.472 -4.921 2.662 1.00 0.00 H new ATOM 0 HB ILE A 45 4.197 -4.568 -0.084 1.00 0.00 H new ATOM 0 HG12 ILE A 45 3.092 -3.880 2.656 1.00 0.00 H new ATOM 0 HG13 ILE A 45 3.944 -2.723 1.654 1.00 0.00 H new ATOM 0 HG21 ILE A 45 2.408 -6.033 0.766 1.00 0.00 H new ATOM 0 HG22 ILE A 45 3.972 -6.879 0.694 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.343 -6.304 2.256 1.00 0.00 H new ATOM 0 HD11 ILE A 45 1.523 -2.484 1.403 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.261 -3.007 -0.129 1.00 0.00 H new ATOM 0 HD13 ILE A 45 1.395 -4.183 0.889 1.00 0.00 H new