USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 328 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 32 GLN : amide:sc= -1.66 X(o=-3.5,f=-3.1!) USER MOD Set 1.2: A 34 ASN : amide:sc= -1.88 X(o=-3.5,f=-4!) USER MOD Set 2.1: A 13 ASN : amide:sc= 0.576 K(o=1.8,f=-6.3!) USER MOD Set 2.2: A 39 LYS NZ :NH3+ -141:sc= 1.21 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 165:sc= -0.185 (180deg=-0.359) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN :FLIP amide:sc= -4.01! C(o=-6.9!,f=-4!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN :FLIP amide:sc= -0.0148 F(o=-1.2,f=-0.015) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 151:sc= 1.29 (180deg=1.21) USER MOD Single : A 33 ASN : amide:sc= -1.18 X(o=-1.2,f=-0.97) USER MOD Single : A 37 MET CE :methyl 166:sc= -0.0515 (180deg=-0.329) USER MOD Single : A 40 ASN : amide:sc= -0.231 K(o=-0.23,f=-1.4!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 79 N LEU A 7 -3.733 10.536 -4.817 1.00 0.00 N ATOM 80 CA LEU A 7 -2.710 9.884 -4.006 1.00 0.00 C ATOM 81 C LEU A 7 -3.294 8.607 -3.417 1.00 0.00 C ATOM 82 O LEU A 7 -2.667 7.550 -3.417 1.00 0.00 O ATOM 83 CB LEU A 7 -2.238 10.834 -2.894 1.00 0.00 C ATOM 84 CG LEU A 7 -0.882 10.497 -2.258 1.00 0.00 C ATOM 85 CD1 LEU A 7 -0.967 9.206 -1.478 1.00 0.00 C ATOM 86 CD2 LEU A 7 0.201 10.413 -3.320 1.00 0.00 C ATOM 0 HA LEU A 7 -1.847 9.633 -4.622 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.186 11.843 -3.302 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.993 10.847 -2.108 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.619 11.297 -1.566 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.004 8.984 -1.035 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.712 9.306 -0.689 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.254 8.395 -2.147 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.154 10.173 -2.849 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.054 9.635 -4.039 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.281 11.371 -3.835 1.00 0.00 H new ATOM 98 N SER A 8 -4.517 8.724 -2.944 1.00 0.00 N ATOM 99 CA SER A 8 -5.245 7.596 -2.407 1.00 0.00 C ATOM 100 C SER A 8 -5.530 6.586 -3.514 1.00 0.00 C ATOM 101 O SER A 8 -5.561 5.379 -3.284 1.00 0.00 O ATOM 102 CB SER A 8 -6.537 8.108 -1.786 1.00 0.00 C ATOM 103 OG SER A 8 -7.307 7.052 -1.239 1.00 0.00 O ATOM 0 H SER A 8 -5.033 9.603 -2.921 1.00 0.00 H new ATOM 0 HA SER A 8 -4.654 7.092 -1.642 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.304 8.832 -1.005 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.122 8.632 -2.542 1.00 0.00 H new ATOM 0 HG SER A 8 -8.129 7.415 -0.847 1.00 0.00 H new ATOM 109 N SER A 9 -5.713 7.099 -4.721 1.00 0.00 N ATOM 110 CA SER A 9 -5.923 6.274 -5.897 1.00 0.00 C ATOM 111 C SER A 9 -4.700 5.408 -6.201 1.00 0.00 C ATOM 112 O SER A 9 -4.839 4.291 -6.704 1.00 0.00 O ATOM 113 CB SER A 9 -6.247 7.172 -7.086 1.00 0.00 C ATOM 114 OG SER A 9 -7.487 7.830 -6.905 1.00 0.00 O ATOM 0 H SER A 9 -5.720 8.101 -4.911 1.00 0.00 H new ATOM 0 HA SER A 9 -6.758 5.600 -5.705 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.455 7.910 -7.214 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.278 6.576 -7.998 1.00 0.00 H new ATOM 0 HG SER A 9 -7.671 8.401 -7.680 1.00 0.00 H new ATOM 120 N GLU A 10 -3.505 5.911 -5.895 1.00 0.00 N ATOM 121 CA GLU A 10 -2.288 5.132 -6.089 1.00 0.00 C ATOM 122 C GLU A 10 -2.337 3.928 -5.164 1.00 0.00 C ATOM 123 O GLU A 10 -2.116 2.781 -5.571 1.00 0.00 O ATOM 124 CB GLU A 10 -1.057 5.984 -5.779 1.00 0.00 C ATOM 125 CG GLU A 10 -1.145 7.414 -6.303 1.00 0.00 C ATOM 126 CD GLU A 10 -1.152 7.511 -7.821 1.00 0.00 C ATOM 127 OE1 GLU A 10 -1.809 6.683 -8.488 1.00 0.00 O ATOM 128 OE2 GLU A 10 -0.526 8.449 -8.357 1.00 0.00 O ATOM 0 H GLU A 10 -3.356 6.846 -5.515 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.220 4.804 -7.126 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.909 6.012 -4.699 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.178 5.504 -6.209 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.051 7.879 -5.914 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.302 7.986 -5.915 1.00 0.00 H new ATOM 135 N ILE A 11 -2.661 4.218 -3.910 1.00 0.00 N ATOM 136 CA ILE A 11 -2.929 3.206 -2.913 1.00 0.00 C ATOM 137 C ILE A 11 -3.980 2.228 -3.417 1.00 0.00 C ATOM 138 O ILE A 11 -3.770 1.017 -3.402 1.00 0.00 O ATOM 139 CB ILE A 11 -3.435 3.870 -1.618 1.00 0.00 C ATOM 140 CG1 ILE A 11 -2.408 4.873 -1.103 1.00 0.00 C ATOM 141 CG2 ILE A 11 -3.749 2.819 -0.571 1.00 0.00 C ATOM 142 CD1 ILE A 11 -2.948 5.789 -0.034 1.00 0.00 C ATOM 0 H ILE A 11 -2.744 5.172 -3.560 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.004 2.665 -2.713 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.356 4.411 -1.836 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.549 4.331 -0.707 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.048 5.474 -1.938 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.105 3.305 0.337 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.520 2.148 -0.949 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.848 2.248 -0.347 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.165 6.476 0.286 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.788 6.357 -0.432 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.282 5.197 0.818 1.00 0.00 H new ATOM 154 N GLU A 12 -5.097 2.766 -3.892 1.00 0.00 N ATOM 155 CA GLU A 12 -6.193 1.950 -4.386 1.00 0.00 C ATOM 156 C GLU A 12 -5.745 1.023 -5.518 1.00 0.00 C ATOM 157 O GLU A 12 -6.315 -0.052 -5.704 1.00 0.00 O ATOM 158 CB GLU A 12 -7.355 2.825 -4.854 1.00 0.00 C ATOM 159 CG GLU A 12 -8.149 3.441 -3.713 1.00 0.00 C ATOM 160 CD GLU A 12 -8.880 2.404 -2.878 1.00 0.00 C ATOM 161 OE1 GLU A 12 -8.251 1.787 -1.995 1.00 0.00 O ATOM 162 OE2 GLU A 12 -10.096 2.207 -3.099 1.00 0.00 O ATOM 0 H GLU A 12 -5.265 3.771 -3.944 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.530 1.329 -3.556 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -6.967 3.622 -5.488 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -8.025 2.226 -5.470 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.474 4.008 -3.071 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.872 4.149 -4.120 1.00 0.00 H new ATOM 169 N ASN A 13 -4.713 1.430 -6.256 1.00 0.00 N ATOM 170 CA ASN A 13 -4.178 0.603 -7.336 1.00 0.00 C ATOM 171 C ASN A 13 -3.670 -0.730 -6.795 1.00 0.00 C ATOM 172 O ASN A 13 -4.046 -1.793 -7.294 1.00 0.00 O ATOM 173 CB ASN A 13 -3.048 1.330 -8.078 1.00 0.00 C ATOM 174 CG ASN A 13 -2.368 0.465 -9.130 1.00 0.00 C ATOM 175 OD1 ASN A 13 -1.164 0.581 -9.356 1.00 0.00 O ATOM 176 ND2 ASN A 13 -3.129 -0.390 -9.797 1.00 0.00 N ATOM 0 H ASN A 13 -4.234 2.321 -6.127 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.989 0.412 -8.039 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.451 2.223 -8.556 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -2.304 1.664 -7.355 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -2.720 -0.978 -10.523 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -4.124 -0.461 -9.584 1.00 0.00 H new ATOM 183 N LEU A 14 -2.837 -0.698 -5.756 1.00 0.00 N ATOM 184 CA LEU A 14 -2.343 -1.955 -5.201 1.00 0.00 C ATOM 185 C LEU A 14 -3.345 -2.545 -4.206 1.00 0.00 C ATOM 186 O LEU A 14 -3.381 -3.752 -3.979 1.00 0.00 O ATOM 187 CB LEU A 14 -0.895 -1.891 -4.641 1.00 0.00 C ATOM 188 CG LEU A 14 -0.559 -0.863 -3.557 1.00 0.00 C ATOM 189 CD1 LEU A 14 -0.701 0.552 -4.077 1.00 0.00 C ATOM 190 CD2 LEU A 14 -1.412 -1.093 -2.335 1.00 0.00 C ATOM 0 H LEU A 14 -2.501 0.149 -5.297 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.261 -2.644 -6.042 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.652 -2.877 -4.245 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.225 -1.712 -5.482 1.00 0.00 H new ATOM 0 HG LEU A 14 0.485 -0.994 -3.271 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.455 1.258 -3.283 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.023 0.701 -4.917 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.727 0.718 -4.405 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.162 -0.355 -1.573 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.464 -0.997 -2.602 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.227 -2.094 -1.945 1.00 0.00 H new ATOM 202 N MET A 15 -4.170 -1.676 -3.637 1.00 0.00 N ATOM 203 CA MET A 15 -5.245 -2.089 -2.738 1.00 0.00 C ATOM 204 C MET A 15 -6.219 -3.017 -3.447 1.00 0.00 C ATOM 205 O MET A 15 -6.691 -3.997 -2.872 1.00 0.00 O ATOM 206 CB MET A 15 -5.994 -0.858 -2.243 1.00 0.00 C ATOM 207 CG MET A 15 -5.425 -0.235 -0.979 1.00 0.00 C ATOM 208 SD MET A 15 -6.407 -0.600 0.493 1.00 0.00 S ATOM 209 CE MET A 15 -6.396 -2.391 0.495 1.00 0.00 C ATOM 0 H MET A 15 -4.115 -0.668 -3.783 1.00 0.00 H new ATOM 0 HA MET A 15 -4.804 -2.623 -1.896 1.00 0.00 H new ATOM 0 HB2 MET A 15 -5.995 -0.107 -3.033 1.00 0.00 H new ATOM 0 HB3 MET A 15 -7.034 -1.130 -2.061 1.00 0.00 H new ATOM 0 HG2 MET A 15 -4.408 -0.596 -0.829 1.00 0.00 H new ATOM 0 HG3 MET A 15 -5.364 0.845 -1.109 1.00 0.00 H new ATOM 0 HE1 MET A 15 -6.724 -2.756 1.468 1.00 0.00 H new ATOM 0 HE2 MET A 15 -7.071 -2.760 -0.277 1.00 0.00 H new ATOM 0 HE3 MET A 15 -5.386 -2.749 0.295 1.00 0.00 H new ATOM 219 N SER A 16 -6.504 -2.703 -4.705 1.00 0.00 N ATOM 220 CA SER A 16 -7.426 -3.489 -5.512 1.00 0.00 C ATOM 221 C SER A 16 -6.867 -4.886 -5.780 1.00 0.00 C ATOM 222 O SER A 16 -7.605 -5.798 -6.151 1.00 0.00 O ATOM 223 CB SER A 16 -7.700 -2.763 -6.835 1.00 0.00 C ATOM 224 OG SER A 16 -8.632 -3.465 -7.640 1.00 0.00 O ATOM 0 H SER A 16 -6.104 -1.900 -5.191 1.00 0.00 H new ATOM 0 HA SER A 16 -8.360 -3.602 -4.962 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.080 -1.763 -6.628 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.766 -2.642 -7.383 1.00 0.00 H new ATOM 0 HG SER A 16 -8.782 -2.971 -8.473 1.00 0.00 H new ATOM 230 N GLN A 17 -5.562 -5.051 -5.582 1.00 0.00 N ATOM 231 CA GLN A 17 -4.916 -6.337 -5.793 1.00 0.00 C ATOM 232 C GLN A 17 -5.128 -7.255 -4.598 1.00 0.00 C ATOM 233 O GLN A 17 -4.938 -8.464 -4.689 1.00 0.00 O ATOM 234 CB GLN A 17 -3.427 -6.139 -6.058 1.00 0.00 C ATOM 235 CG GLN A 17 -3.136 -5.549 -7.434 1.00 0.00 C ATOM 236 CD GLN A 17 -1.727 -5.022 -7.562 1.00 0.00 C ATOM 237 OE1 GLN A 17 -1.570 -3.732 -7.359 1.00 0.00 O flip ATOM 238 NE2 GLN A 17 -0.797 -5.757 -7.890 1.00 0.00 N flip ATOM 0 H GLN A 17 -4.934 -4.308 -5.276 1.00 0.00 H new ATOM 0 HA GLN A 17 -5.368 -6.810 -6.665 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -3.012 -5.483 -5.293 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -2.917 -7.098 -5.966 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -3.303 -6.313 -8.194 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -3.840 -4.741 -7.634 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -0.962 -6.753 -8.038 1.00 0.00 H new ATOM 0 HE22 GLN A 17 0.139 -5.371 -8.014 1.00 0.00 H new ATOM 247 N GLY A 18 -5.524 -6.669 -3.475 1.00 0.00 N ATOM 248 CA GLY A 18 -5.797 -7.458 -2.293 1.00 0.00 C ATOM 249 C GLY A 18 -4.818 -7.178 -1.178 1.00 0.00 C ATOM 250 O GLY A 18 -4.934 -7.746 -0.090 1.00 0.00 O ATOM 0 H GLY A 18 -5.660 -5.664 -3.363 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.809 -7.250 -1.946 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.759 -8.517 -2.549 1.00 0.00 H new ATOM 254 N TYR A 19 -3.848 -6.309 -1.447 1.00 0.00 N ATOM 255 CA TYR A 19 -2.830 -5.970 -0.456 1.00 0.00 C ATOM 256 C TYR A 19 -3.451 -5.383 0.819 1.00 0.00 C ATOM 257 O TYR A 19 -4.623 -5.003 0.841 1.00 0.00 O ATOM 258 CB TYR A 19 -1.817 -4.993 -1.055 1.00 0.00 C ATOM 259 CG TYR A 19 -0.825 -5.643 -1.999 1.00 0.00 C ATOM 260 CD1 TYR A 19 0.217 -6.427 -1.513 1.00 0.00 C ATOM 261 CD2 TYR A 19 -0.915 -5.458 -3.372 1.00 0.00 C ATOM 262 CE1 TYR A 19 1.129 -7.014 -2.371 1.00 0.00 C ATOM 263 CE2 TYR A 19 -0.009 -6.047 -4.234 1.00 0.00 C ATOM 264 CZ TYR A 19 1.016 -6.815 -3.728 1.00 0.00 C ATOM 265 OH TYR A 19 1.921 -7.399 -4.583 1.00 0.00 O ATOM 0 H TYR A 19 -3.745 -5.828 -2.340 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.318 -6.891 -0.177 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.354 -4.210 -1.590 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.271 -4.509 -0.246 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.315 -6.580 -0.448 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.707 -4.843 -3.774 1.00 0.00 H new ATOM 0 HE1 TYR A 19 1.927 -7.626 -1.978 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.105 -5.905 -5.300 1.00 0.00 H new ATOM 0 HH TYR A 19 1.699 -7.160 -5.507 1.00 0.00 H new ATOM 275 N SER A 20 -2.650 -5.293 1.872 1.00 0.00 N ATOM 276 CA SER A 20 -3.152 -4.896 3.183 1.00 0.00 C ATOM 277 C SER A 20 -2.758 -3.466 3.506 1.00 0.00 C ATOM 278 O SER A 20 -1.599 -3.087 3.349 1.00 0.00 O ATOM 279 CB SER A 20 -2.600 -5.825 4.256 1.00 0.00 C ATOM 280 OG SER A 20 -2.862 -7.181 3.939 1.00 0.00 O ATOM 0 H SER A 20 -1.649 -5.489 1.845 1.00 0.00 H new ATOM 0 HA SER A 20 -4.240 -4.963 3.162 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.525 -5.673 4.356 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.048 -5.580 5.219 1.00 0.00 H new ATOM 0 HG SER A 20 -2.496 -7.758 4.642 1.00 0.00 H new ATOM 286 N TYR A 21 -3.727 -2.692 3.999 1.00 0.00 N ATOM 287 CA TYR A 21 -3.561 -1.248 4.168 1.00 0.00 C ATOM 288 C TYR A 21 -2.496 -0.916 5.201 1.00 0.00 C ATOM 289 O TYR A 21 -1.866 0.134 5.130 1.00 0.00 O ATOM 290 CB TYR A 21 -4.886 -0.567 4.553 1.00 0.00 C ATOM 291 CG TYR A 21 -5.389 -0.864 5.954 1.00 0.00 C ATOM 292 CD1 TYR A 21 -4.914 -0.147 7.047 1.00 0.00 C ATOM 293 CD2 TYR A 21 -6.343 -1.846 6.182 1.00 0.00 C ATOM 294 CE1 TYR A 21 -5.371 -0.400 8.325 1.00 0.00 C ATOM 295 CE2 TYR A 21 -6.808 -2.104 7.459 1.00 0.00 C ATOM 296 CZ TYR A 21 -6.317 -1.381 8.527 1.00 0.00 C ATOM 297 OH TYR A 21 -6.774 -1.636 9.801 1.00 0.00 O ATOM 0 H TYR A 21 -4.639 -3.044 4.289 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.236 -0.861 3.202 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.764 0.511 4.450 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.651 -0.870 3.839 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -4.173 0.623 6.893 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -6.728 -2.417 5.350 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.989 0.167 9.161 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -7.553 -2.869 7.620 1.00 0.00 H new ATOM 0 HH TYR A 21 -7.439 -2.355 9.772 1.00 0.00 H new ATOM 307 N GLN A 22 -2.313 -1.807 6.163 1.00 0.00 N ATOM 308 CA GLN A 22 -1.321 -1.598 7.214 1.00 0.00 C ATOM 309 C GLN A 22 0.085 -1.521 6.627 1.00 0.00 C ATOM 310 O GLN A 22 0.823 -0.567 6.872 1.00 0.00 O ATOM 311 CB GLN A 22 -1.407 -2.701 8.273 1.00 0.00 C ATOM 312 CG GLN A 22 -1.337 -4.113 7.712 1.00 0.00 C ATOM 313 CD GLN A 22 -1.476 -5.173 8.787 1.00 0.00 C ATOM 314 OE1 GLN A 22 -2.229 -4.861 9.829 1.00 0.00 O flip ATOM 315 NE2 GLN A 22 -0.916 -6.261 8.683 1.00 0.00 N flip ATOM 0 H GLN A 22 -2.835 -2.680 6.241 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.539 -0.646 7.698 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.596 -2.566 8.988 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -2.340 -2.587 8.824 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.126 -4.246 6.971 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.387 -4.248 7.194 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.343 -6.464 7.864 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.023 -6.962 9.416 1.00 0.00 H new ATOM 324 N ASP A 23 0.445 -2.514 5.832 1.00 0.00 N ATOM 325 CA ASP A 23 1.741 -2.523 5.174 1.00 0.00 C ATOM 326 C ASP A 23 1.755 -1.534 4.021 1.00 0.00 C ATOM 327 O ASP A 23 2.809 -1.050 3.623 1.00 0.00 O ATOM 328 CB ASP A 23 2.094 -3.918 4.671 1.00 0.00 C ATOM 329 CG ASP A 23 2.427 -4.885 5.788 1.00 0.00 C ATOM 330 OD1 ASP A 23 1.499 -5.530 6.315 1.00 0.00 O ATOM 331 OD2 ASP A 23 3.622 -5.006 6.141 1.00 0.00 O ATOM 0 H ASP A 23 -0.141 -3.323 5.626 1.00 0.00 H new ATOM 0 HA ASP A 23 2.491 -2.226 5.907 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.257 -4.312 4.094 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.944 -3.849 3.993 1.00 0.00 H new ATOM 336 N ILE A 24 0.580 -1.243 3.479 1.00 0.00 N ATOM 337 CA ILE A 24 0.441 -0.206 2.462 1.00 0.00 C ATOM 338 C ILE A 24 0.878 1.139 3.025 1.00 0.00 C ATOM 339 O ILE A 24 1.686 1.847 2.422 1.00 0.00 O ATOM 340 CB ILE A 24 -1.015 -0.115 1.952 1.00 0.00 C ATOM 341 CG1 ILE A 24 -1.305 -1.265 0.992 1.00 0.00 C ATOM 342 CG2 ILE A 24 -1.291 1.230 1.286 1.00 0.00 C ATOM 343 CD1 ILE A 24 -2.774 -1.458 0.704 1.00 0.00 C ATOM 0 H ILE A 24 -0.292 -1.710 3.726 1.00 0.00 H new ATOM 0 HA ILE A 24 1.081 -0.471 1.620 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.682 -0.195 2.811 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.780 -1.085 0.054 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -0.902 -2.187 1.411 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.324 1.259 0.939 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.127 2.033 2.005 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -0.620 1.360 0.437 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.903 -2.292 0.015 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.302 -1.670 1.634 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.179 -0.551 0.255 1.00 0.00 H new ATOM 355 N GLN A 25 0.355 1.473 4.197 1.00 0.00 N ATOM 356 CA GLN A 25 0.746 2.688 4.879 1.00 0.00 C ATOM 357 C GLN A 25 2.221 2.608 5.248 1.00 0.00 C ATOM 358 O GLN A 25 2.948 3.595 5.164 1.00 0.00 O ATOM 359 CB GLN A 25 -0.117 2.903 6.122 1.00 0.00 C ATOM 360 CG GLN A 25 0.166 4.210 6.835 1.00 0.00 C ATOM 361 CD GLN A 25 -0.818 4.491 7.949 1.00 0.00 C ATOM 362 OE1 GLN A 25 -1.852 5.127 7.734 1.00 0.00 O ATOM 363 NE2 GLN A 25 -0.511 4.017 9.146 1.00 0.00 N ATOM 0 H GLN A 25 -0.341 0.916 4.691 1.00 0.00 H new ATOM 0 HA GLN A 25 0.594 3.540 4.216 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.168 2.875 5.834 1.00 0.00 H new ATOM 0 HB3 GLN A 25 0.046 2.077 6.815 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.176 4.184 7.245 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.135 5.027 6.114 1.00 0.00 H new ATOM 0 HE21 GLN A 25 0.355 3.496 9.281 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -1.141 4.173 9.933 1.00 0.00 H new ATOM 372 N LYS A 26 2.650 1.409 5.629 1.00 0.00 N ATOM 373 CA LYS A 26 4.057 1.137 5.900 1.00 0.00 C ATOM 374 C LYS A 26 4.905 1.526 4.696 1.00 0.00 C ATOM 375 O LYS A 26 5.893 2.244 4.818 1.00 0.00 O ATOM 376 CB LYS A 26 4.254 -0.348 6.183 1.00 0.00 C ATOM 377 CG LYS A 26 5.565 -0.676 6.853 1.00 0.00 C ATOM 378 CD LYS A 26 5.662 -2.162 7.107 1.00 0.00 C ATOM 379 CE LYS A 26 4.642 -2.634 8.133 1.00 0.00 C ATOM 380 NZ LYS A 26 4.727 -4.101 8.349 1.00 0.00 N ATOM 0 H LYS A 26 2.037 0.604 5.758 1.00 0.00 H new ATOM 0 HA LYS A 26 4.363 1.721 6.768 1.00 0.00 H new ATOM 0 HB2 LYS A 26 3.437 -0.699 6.814 1.00 0.00 H new ATOM 0 HB3 LYS A 26 4.190 -0.898 5.244 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.394 -0.352 6.224 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.647 -0.132 7.794 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.510 -2.700 6.171 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.666 -2.405 7.456 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.808 -2.116 9.078 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.639 -2.372 7.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 4.427 -4.327 9.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.106 -4.588 7.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.708 -4.416 8.208 1.00 0.00 H new ATOM 394 N ALA A 27 4.498 1.041 3.536 1.00 0.00 N ATOM 395 CA ALA A 27 5.176 1.340 2.285 1.00 0.00 C ATOM 396 C ALA A 27 5.250 2.839 2.048 1.00 0.00 C ATOM 397 O ALA A 27 6.276 3.351 1.622 1.00 0.00 O ATOM 398 CB ALA A 27 4.460 0.663 1.129 1.00 0.00 C ATOM 0 H ALA A 27 3.689 0.429 3.434 1.00 0.00 H new ATOM 0 HA ALA A 27 6.194 0.956 2.350 1.00 0.00 H new ATOM 0 HB1 ALA A 27 4.976 0.893 0.197 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.456 -0.416 1.285 1.00 0.00 H new ATOM 0 HB3 ALA A 27 3.433 1.025 1.075 1.00 0.00 H new ATOM 404 N LEU A 28 4.169 3.541 2.349 1.00 0.00 N ATOM 405 CA LEU A 28 4.105 4.979 2.130 1.00 0.00 C ATOM 406 C LEU A 28 5.112 5.737 2.988 1.00 0.00 C ATOM 407 O LEU A 28 5.699 6.716 2.531 1.00 0.00 O ATOM 408 CB LEU A 28 2.704 5.488 2.431 1.00 0.00 C ATOM 409 CG LEU A 28 1.620 4.988 1.479 1.00 0.00 C ATOM 410 CD1 LEU A 28 0.254 5.152 2.113 1.00 0.00 C ATOM 411 CD2 LEU A 28 1.684 5.737 0.160 1.00 0.00 C ATOM 0 H LEU A 28 3.321 3.138 2.747 1.00 0.00 H new ATOM 0 HA LEU A 28 4.354 5.158 1.084 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.438 5.196 3.447 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.716 6.578 2.405 1.00 0.00 H new ATOM 0 HG LEU A 28 1.790 3.930 1.282 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.512 4.792 1.426 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.211 4.577 3.038 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.079 6.205 2.332 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.904 5.368 -0.506 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.534 6.802 0.339 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.659 5.580 -0.301 1.00 0.00 H new ATOM 423 N VAL A 29 5.315 5.293 4.225 1.00 0.00 N ATOM 424 CA VAL A 29 6.203 6.002 5.143 1.00 0.00 C ATOM 425 C VAL A 29 7.659 5.888 4.696 1.00 0.00 C ATOM 426 O VAL A 29 8.459 6.794 4.927 1.00 0.00 O ATOM 427 CB VAL A 29 6.050 5.526 6.611 1.00 0.00 C ATOM 428 CG1 VAL A 29 4.582 5.413 6.991 1.00 0.00 C ATOM 429 CG2 VAL A 29 6.766 4.207 6.858 1.00 0.00 C ATOM 0 H VAL A 29 4.882 4.455 4.613 1.00 0.00 H new ATOM 0 HA VAL A 29 5.905 7.050 5.112 1.00 0.00 H new ATOM 0 HB VAL A 29 6.520 6.278 7.245 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.499 5.078 8.025 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.103 6.386 6.885 1.00 0.00 H new ATOM 0 HG13 VAL A 29 4.091 4.694 6.335 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.633 3.910 7.898 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.350 3.439 6.206 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.829 4.325 6.647 1.00 0.00 H new ATOM 439 N ILE A 30 8.004 4.783 4.043 1.00 0.00 N ATOM 440 CA ILE A 30 9.341 4.617 3.505 1.00 0.00 C ATOM 441 C ILE A 30 9.399 5.234 2.116 1.00 0.00 C ATOM 442 O ILE A 30 10.437 5.723 1.674 1.00 0.00 O ATOM 443 CB ILE A 30 9.786 3.114 3.512 1.00 0.00 C ATOM 444 CG1 ILE A 30 10.936 2.836 2.527 1.00 0.00 C ATOM 445 CG2 ILE A 30 8.610 2.179 3.248 1.00 0.00 C ATOM 446 CD1 ILE A 30 10.488 2.567 1.106 1.00 0.00 C ATOM 0 H ILE A 30 7.377 3.996 3.876 1.00 0.00 H new ATOM 0 HA ILE A 30 10.054 5.138 4.144 1.00 0.00 H new ATOM 0 HB ILE A 30 10.163 2.911 4.514 1.00 0.00 H new ATOM 0 HG12 ILE A 30 11.613 3.690 2.527 1.00 0.00 H new ATOM 0 HG13 ILE A 30 11.506 1.978 2.885 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.957 1.146 3.260 1.00 0.00 H new ATOM 0 HG22 ILE A 30 7.854 2.317 4.021 1.00 0.00 H new ATOM 0 HG23 ILE A 30 8.177 2.405 2.273 1.00 0.00 H new ATOM 0 HD11 ILE A 30 11.360 2.381 0.479 1.00 0.00 H new ATOM 0 HD12 ILE A 30 9.836 1.694 1.089 1.00 0.00 H new ATOM 0 HD13 ILE A 30 9.945 3.432 0.726 1.00 0.00 H new ATOM 458 N ALA A 31 8.252 5.260 1.458 1.00 0.00 N ATOM 459 CA ALA A 31 8.163 5.746 0.093 1.00 0.00 C ATOM 460 C ALA A 31 7.852 7.226 0.017 1.00 0.00 C ATOM 461 O ALA A 31 7.552 7.712 -1.057 1.00 0.00 O ATOM 462 CB ALA A 31 7.092 4.990 -0.670 1.00 0.00 C ATOM 0 H ALA A 31 7.364 4.948 1.851 1.00 0.00 H new ATOM 0 HA ALA A 31 9.143 5.580 -0.353 1.00 0.00 H new ATOM 0 HB1 ALA A 31 7.038 5.367 -1.691 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.338 3.928 -0.687 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.128 5.131 -0.180 1.00 0.00 H new ATOM 468 N GLN A 32 7.917 7.931 1.152 1.00 0.00 N ATOM 469 CA GLN A 32 7.538 9.353 1.223 1.00 0.00 C ATOM 470 C GLN A 32 6.240 9.608 0.438 1.00 0.00 C ATOM 471 O GLN A 32 6.143 10.551 -0.348 1.00 0.00 O ATOM 472 CB GLN A 32 8.676 10.301 0.761 1.00 0.00 C ATOM 473 CG GLN A 32 9.244 10.030 -0.627 1.00 0.00 C ATOM 474 CD GLN A 32 10.372 9.013 -0.622 1.00 0.00 C ATOM 475 OE1 GLN A 32 11.147 8.931 0.333 1.00 0.00 O ATOM 476 NE2 GLN A 32 10.454 8.206 -1.672 1.00 0.00 N ATOM 0 H GLN A 32 8.230 7.540 2.041 1.00 0.00 H new ATOM 0 HA GLN A 32 7.358 9.584 2.273 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.303 11.325 0.786 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.490 10.240 1.484 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.445 9.674 -1.277 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.608 10.965 -1.053 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.794 8.304 -2.444 1.00 0.00 H new ATOM 0 HE22 GLN A 32 11.177 7.487 -1.708 1.00 0.00 H new ATOM 485 N ASN A 33 5.259 8.729 0.686 1.00 0.00 N ATOM 486 CA ASN A 33 3.946 8.706 0.012 1.00 0.00 C ATOM 487 C ASN A 33 4.050 8.715 -1.519 1.00 0.00 C ATOM 488 O ASN A 33 3.183 9.247 -2.213 1.00 0.00 O ATOM 489 CB ASN A 33 2.994 9.817 0.511 1.00 0.00 C ATOM 490 CG ASN A 33 3.385 11.237 0.125 1.00 0.00 C ATOM 491 OD1 ASN A 33 4.080 11.932 0.866 1.00 0.00 O ATOM 492 ND2 ASN A 33 2.920 11.682 -1.031 1.00 0.00 N ATOM 0 H ASN A 33 5.357 7.990 1.382 1.00 0.00 H new ATOM 0 HA ASN A 33 3.505 7.750 0.294 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.995 9.616 0.124 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.933 9.758 1.598 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.135 12.632 -1.335 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.347 11.075 -1.618 1.00 0.00 H new ATOM 499 N ASN A 34 5.095 8.087 -2.039 1.00 0.00 N ATOM 500 CA ASN A 34 5.265 7.922 -3.485 1.00 0.00 C ATOM 501 C ASN A 34 4.267 6.930 -4.048 1.00 0.00 C ATOM 502 O ASN A 34 3.877 5.980 -3.369 1.00 0.00 O ATOM 503 CB ASN A 34 6.676 7.442 -3.835 1.00 0.00 C ATOM 504 CG ASN A 34 7.682 8.571 -3.860 1.00 0.00 C ATOM 505 OD1 ASN A 34 7.459 9.642 -3.297 1.00 0.00 O ATOM 506 ND2 ASN A 34 8.817 8.321 -4.482 1.00 0.00 N ATOM 0 H ASN A 34 5.845 7.679 -1.481 1.00 0.00 H new ATOM 0 HA ASN A 34 5.096 8.903 -3.929 1.00 0.00 H new ATOM 0 HB2 ASN A 34 6.992 6.694 -3.108 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.659 6.953 -4.809 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.551 9.029 -4.509 1.00 0.00 H new ATOM 0 HD22 ASN A 34 8.962 7.419 -4.936 1.00 0.00 H new ATOM 513 N ILE A 35 3.889 7.135 -5.296 1.00 0.00 N ATOM 514 CA ILE A 35 2.981 6.243 -5.980 1.00 0.00 C ATOM 515 C ILE A 35 3.624 4.877 -6.173 1.00 0.00 C ATOM 516 O ILE A 35 3.140 3.858 -5.673 1.00 0.00 O ATOM 517 CB ILE A 35 2.586 6.831 -7.357 1.00 0.00 C ATOM 518 CG1 ILE A 35 2.042 5.749 -8.285 1.00 0.00 C ATOM 519 CG2 ILE A 35 3.765 7.550 -8.003 1.00 0.00 C ATOM 520 CD1 ILE A 35 1.625 6.298 -9.618 1.00 0.00 C ATOM 0 H ILE A 35 4.204 7.924 -5.860 1.00 0.00 H new ATOM 0 HA ILE A 35 2.085 6.131 -5.369 1.00 0.00 H new ATOM 0 HB ILE A 35 1.793 7.560 -7.189 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.804 4.983 -8.432 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.189 5.263 -7.812 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.460 7.953 -8.969 1.00 0.00 H new ATOM 0 HG22 ILE A 35 4.093 8.364 -7.357 1.00 0.00 H new ATOM 0 HG23 ILE A 35 4.586 6.847 -8.146 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.245 5.489 -10.242 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.843 7.044 -9.476 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.483 6.760 -10.106 1.00 0.00 H new ATOM 532 N GLU A 36 4.737 4.891 -6.875 1.00 0.00 N ATOM 533 CA GLU A 36 5.407 3.680 -7.303 1.00 0.00 C ATOM 534 C GLU A 36 6.151 3.004 -6.157 1.00 0.00 C ATOM 535 O GLU A 36 6.120 1.790 -6.029 1.00 0.00 O ATOM 536 CB GLU A 36 6.371 4.030 -8.433 1.00 0.00 C ATOM 537 CG GLU A 36 7.477 4.986 -8.011 1.00 0.00 C ATOM 538 CD GLU A 36 8.499 5.225 -9.097 1.00 0.00 C ATOM 539 OE1 GLU A 36 9.337 4.333 -9.332 1.00 0.00 O ATOM 540 OE2 GLU A 36 8.481 6.313 -9.708 1.00 0.00 O ATOM 0 H GLU A 36 5.206 5.748 -7.167 1.00 0.00 H new ATOM 0 HA GLU A 36 4.657 2.971 -7.653 1.00 0.00 H new ATOM 0 HB2 GLU A 36 6.820 3.113 -8.814 1.00 0.00 H new ATOM 0 HB3 GLU A 36 5.810 4.476 -9.254 1.00 0.00 H new ATOM 0 HG2 GLU A 36 7.034 5.939 -7.721 1.00 0.00 H new ATOM 0 HG3 GLU A 36 7.979 4.586 -7.130 1.00 0.00 H new ATOM 547 N MET A 37 6.804 3.783 -5.309 1.00 0.00 N ATOM 548 CA MET A 37 7.665 3.203 -4.285 1.00 0.00 C ATOM 549 C MET A 37 6.841 2.441 -3.248 1.00 0.00 C ATOM 550 O MET A 37 7.280 1.428 -2.720 1.00 0.00 O ATOM 551 CB MET A 37 8.555 4.280 -3.636 1.00 0.00 C ATOM 552 CG MET A 37 9.550 3.722 -2.624 1.00 0.00 C ATOM 553 SD MET A 37 10.615 2.434 -3.311 1.00 0.00 S ATOM 554 CE MET A 37 11.429 3.321 -4.640 1.00 0.00 C ATOM 0 H MET A 37 6.758 4.802 -5.306 1.00 0.00 H new ATOM 0 HA MET A 37 8.329 2.483 -4.763 1.00 0.00 H new ATOM 0 HB2 MET A 37 9.102 4.807 -4.418 1.00 0.00 H new ATOM 0 HB3 MET A 37 7.920 5.014 -3.141 1.00 0.00 H new ATOM 0 HG2 MET A 37 10.170 4.535 -2.247 1.00 0.00 H new ATOM 0 HG3 MET A 37 9.004 3.317 -1.772 1.00 0.00 H new ATOM 0 HE1 MET A 37 12.284 2.744 -4.992 1.00 0.00 H new ATOM 0 HE2 MET A 37 10.728 3.469 -5.462 1.00 0.00 H new ATOM 0 HE3 MET A 37 11.770 4.290 -4.275 1.00 0.00 H new ATOM 564 N ALA A 38 5.631 2.917 -2.988 1.00 0.00 N ATOM 565 CA ALA A 38 4.720 2.239 -2.074 1.00 0.00 C ATOM 566 C ALA A 38 4.231 0.910 -2.643 1.00 0.00 C ATOM 567 O ALA A 38 4.335 -0.133 -1.994 1.00 0.00 O ATOM 568 CB ALA A 38 3.548 3.146 -1.771 1.00 0.00 C ATOM 0 H ALA A 38 5.256 3.772 -3.398 1.00 0.00 H new ATOM 0 HA ALA A 38 5.261 2.016 -1.154 1.00 0.00 H new ATOM 0 HB1 ALA A 38 2.865 2.642 -1.088 1.00 0.00 H new ATOM 0 HB2 ALA A 38 3.909 4.065 -1.310 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.024 3.385 -2.697 1.00 0.00 H new ATOM 574 N LYS A 39 3.717 0.954 -3.868 1.00 0.00 N ATOM 575 CA LYS A 39 3.233 -0.248 -4.544 1.00 0.00 C ATOM 576 C LYS A 39 4.375 -1.241 -4.761 1.00 0.00 C ATOM 577 O LYS A 39 4.161 -2.454 -4.794 1.00 0.00 O ATOM 578 CB LYS A 39 2.572 0.101 -5.883 1.00 0.00 C ATOM 579 CG LYS A 39 3.468 0.910 -6.793 1.00 0.00 C ATOM 580 CD LYS A 39 2.861 1.152 -8.163 1.00 0.00 C ATOM 581 CE LYS A 39 1.698 2.125 -8.099 1.00 0.00 C ATOM 582 NZ LYS A 39 1.035 2.287 -9.421 1.00 0.00 N ATOM 0 H LYS A 39 3.624 1.810 -4.415 1.00 0.00 H new ATOM 0 HA LYS A 39 2.483 -0.712 -3.904 1.00 0.00 H new ATOM 0 HB2 LYS A 39 2.285 -0.820 -6.391 1.00 0.00 H new ATOM 0 HB3 LYS A 39 1.656 0.660 -5.694 1.00 0.00 H new ATOM 0 HG2 LYS A 39 3.683 1.869 -6.323 1.00 0.00 H new ATOM 0 HG3 LYS A 39 4.420 0.392 -6.910 1.00 0.00 H new ATOM 0 HD2 LYS A 39 3.625 1.542 -8.836 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.520 0.205 -8.582 1.00 0.00 H new ATOM 0 HE2 LYS A 39 0.970 1.772 -7.369 1.00 0.00 H new ATOM 0 HE3 LYS A 39 2.055 3.094 -7.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 0.770 3.283 -9.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 1.690 1.997 -10.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 0.182 1.694 -9.456 1.00 0.00 H new ATOM 596 N ASN A 40 5.589 -0.718 -4.902 1.00 0.00 N ATOM 597 CA ASN A 40 6.765 -1.561 -5.101 1.00 0.00 C ATOM 598 C ASN A 40 7.204 -2.196 -3.791 1.00 0.00 C ATOM 599 O ASN A 40 7.578 -3.365 -3.762 1.00 0.00 O ATOM 600 CB ASN A 40 7.930 -0.764 -5.693 1.00 0.00 C ATOM 601 CG ASN A 40 7.737 -0.417 -7.159 1.00 0.00 C ATOM 602 OD1 ASN A 40 7.019 -1.104 -7.889 1.00 0.00 O ATOM 603 ND2 ASN A 40 8.405 0.639 -7.607 1.00 0.00 N ATOM 0 H ASN A 40 5.785 0.283 -4.882 1.00 0.00 H new ATOM 0 HA ASN A 40 6.483 -2.344 -5.805 1.00 0.00 H new ATOM 0 HB2 ASN A 40 8.059 0.156 -5.123 1.00 0.00 H new ATOM 0 HB3 ASN A 40 8.849 -1.339 -5.581 1.00 0.00 H new ATOM 0 HD21 ASN A 40 8.335 0.908 -8.588 1.00 0.00 H new ATOM 0 HD22 ASN A 40 8.989 1.181 -6.970 1.00 0.00 H new ATOM 610 N ILE A 41 7.144 -1.433 -2.708 1.00 0.00 N ATOM 611 CA ILE A 41 7.556 -1.938 -1.411 1.00 0.00 C ATOM 612 C ILE A 41 6.672 -3.085 -0.957 1.00 0.00 C ATOM 613 O ILE A 41 7.169 -4.044 -0.391 1.00 0.00 O ATOM 614 CB ILE A 41 7.613 -0.827 -0.338 1.00 0.00 C ATOM 615 CG1 ILE A 41 8.866 0.015 -0.561 1.00 0.00 C ATOM 616 CG2 ILE A 41 7.608 -1.402 1.076 1.00 0.00 C ATOM 617 CD1 ILE A 41 10.153 -0.789 -0.505 1.00 0.00 C ATOM 0 H ILE A 41 6.815 -0.467 -2.704 1.00 0.00 H new ATOM 0 HA ILE A 41 8.570 -2.318 -1.533 1.00 0.00 H new ATOM 0 HB ILE A 41 6.722 -0.207 -0.436 1.00 0.00 H new ATOM 0 HG12 ILE A 41 8.796 0.507 -1.531 1.00 0.00 H new ATOM 0 HG13 ILE A 41 8.905 0.801 0.193 1.00 0.00 H new ATOM 0 HG21 ILE A 41 7.649 -0.588 1.800 1.00 0.00 H new ATOM 0 HG22 ILE A 41 6.697 -1.980 1.231 1.00 0.00 H new ATOM 0 HG23 ILE A 41 8.475 -2.049 1.209 1.00 0.00 H new ATOM 0 HD11 ILE A 41 11.003 -0.127 -0.672 1.00 0.00 H new ATOM 0 HD12 ILE A 41 10.246 -1.259 0.474 1.00 0.00 H new ATOM 0 HD13 ILE A 41 10.135 -1.558 -1.277 1.00 0.00 H new ATOM 629 N LEU A 42 5.372 -3.008 -1.211 1.00 0.00 N ATOM 630 CA LEU A 42 4.515 -4.151 -0.911 1.00 0.00 C ATOM 631 C LEU A 42 4.987 -5.353 -1.719 1.00 0.00 C ATOM 632 O LEU A 42 5.200 -6.427 -1.180 1.00 0.00 O ATOM 633 CB LEU A 42 3.027 -3.885 -1.197 1.00 0.00 C ATOM 634 CG LEU A 42 2.318 -2.867 -0.286 1.00 0.00 C ATOM 635 CD1 LEU A 42 1.040 -3.460 0.251 1.00 0.00 C ATOM 636 CD2 LEU A 42 3.203 -2.420 0.865 1.00 0.00 C ATOM 0 H LEU A 42 4.899 -2.197 -1.610 1.00 0.00 H new ATOM 0 HA LEU A 42 4.597 -4.345 0.159 1.00 0.00 H new ATOM 0 HB2 LEU A 42 2.935 -3.541 -2.227 1.00 0.00 H new ATOM 0 HB3 LEU A 42 2.493 -4.833 -1.128 1.00 0.00 H new ATOM 0 HG LEU A 42 2.092 -1.988 -0.889 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.544 -2.734 0.895 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.382 -3.718 -0.579 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.269 -4.358 0.826 1.00 0.00 H new ATOM 0 HD21 LEU A 42 2.663 -1.702 1.482 1.00 0.00 H new ATOM 0 HD22 LEU A 42 3.477 -3.284 1.470 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.105 -1.952 0.470 1.00 0.00 H new ATOM 648 N ARG A 43 5.196 -5.137 -3.009 1.00 0.00 N ATOM 649 CA ARG A 43 5.699 -6.180 -3.898 1.00 0.00 C ATOM 650 C ARG A 43 6.991 -6.789 -3.341 1.00 0.00 C ATOM 651 O ARG A 43 7.182 -8.006 -3.380 1.00 0.00 O ATOM 652 CB ARG A 43 5.925 -5.581 -5.289 1.00 0.00 C ATOM 653 CG ARG A 43 6.184 -6.600 -6.389 1.00 0.00 C ATOM 654 CD ARG A 43 7.648 -6.701 -6.726 1.00 0.00 C ATOM 655 NE ARG A 43 8.379 -7.607 -5.842 1.00 0.00 N ATOM 656 CZ ARG A 43 9.695 -7.801 -5.902 1.00 0.00 C ATOM 657 NH1 ARG A 43 10.431 -7.124 -6.776 1.00 0.00 N ATOM 658 NH2 ARG A 43 10.280 -8.651 -5.069 1.00 0.00 N ATOM 0 H ARG A 43 5.024 -4.243 -3.469 1.00 0.00 H new ATOM 0 HA ARG A 43 4.966 -6.984 -3.970 1.00 0.00 H new ATOM 0 HB2 ARG A 43 5.051 -4.989 -5.560 1.00 0.00 H new ATOM 0 HB3 ARG A 43 6.772 -4.896 -5.241 1.00 0.00 H new ATOM 0 HG2 ARG A 43 5.816 -7.576 -6.074 1.00 0.00 H new ATOM 0 HG3 ARG A 43 5.624 -6.321 -7.282 1.00 0.00 H new ATOM 0 HD2 ARG A 43 7.755 -7.043 -7.756 1.00 0.00 H new ATOM 0 HD3 ARG A 43 8.097 -5.709 -6.671 1.00 0.00 H new ATOM 0 HE ARG A 43 7.850 -8.121 -5.138 1.00 0.00 H new ATOM 0 HH11 ARG A 43 9.988 -6.453 -7.404 1.00 0.00 H new ATOM 0 HH12 ARG A 43 11.439 -7.275 -6.819 1.00 0.00 H new ATOM 0 HH21 ARG A 43 9.722 -9.157 -4.381 1.00 0.00 H new ATOM 0 HH22 ARG A 43 11.288 -8.799 -5.116 1.00 0.00 H new ATOM 672 N GLU A 44 7.855 -5.940 -2.808 1.00 0.00 N ATOM 673 CA GLU A 44 9.137 -6.365 -2.250 1.00 0.00 C ATOM 674 C GLU A 44 8.978 -7.006 -0.872 1.00 0.00 C ATOM 675 O GLU A 44 9.739 -7.897 -0.499 1.00 0.00 O ATOM 676 CB GLU A 44 10.071 -5.159 -2.141 1.00 0.00 C ATOM 677 CG GLU A 44 10.560 -4.647 -3.482 1.00 0.00 C ATOM 678 CD GLU A 44 11.566 -3.521 -3.349 1.00 0.00 C ATOM 679 OE1 GLU A 44 12.584 -3.706 -2.649 1.00 0.00 O ATOM 680 OE2 GLU A 44 11.341 -2.446 -3.943 1.00 0.00 O ATOM 0 H GLU A 44 7.691 -4.935 -2.748 1.00 0.00 H new ATOM 0 HA GLU A 44 9.558 -7.114 -2.921 1.00 0.00 H new ATOM 0 HB2 GLU A 44 9.552 -4.354 -1.621 1.00 0.00 H new ATOM 0 HB3 GLU A 44 10.931 -5.430 -1.529 1.00 0.00 H new ATOM 0 HG2 GLU A 44 11.013 -5.469 -4.037 1.00 0.00 H new ATOM 0 HG3 GLU A 44 9.708 -4.300 -4.066 1.00 0.00 H new ATOM 687 N PHE A 45 7.994 -6.540 -0.131 1.00 0.00 N ATOM 688 CA PHE A 45 7.826 -6.917 1.266 1.00 0.00 C ATOM 689 C PHE A 45 6.658 -7.879 1.481 1.00 0.00 C ATOM 690 O PHE A 45 6.839 -9.090 1.603 1.00 0.00 O ATOM 691 CB PHE A 45 7.600 -5.654 2.098 1.00 0.00 C ATOM 692 CG PHE A 45 8.859 -4.989 2.580 1.00 0.00 C ATOM 693 CD1 PHE A 45 9.710 -4.352 1.692 1.00 0.00 C ATOM 694 CD2 PHE A 45 9.184 -4.985 3.928 1.00 0.00 C ATOM 695 CE1 PHE A 45 10.859 -3.729 2.136 1.00 0.00 C ATOM 696 CE2 PHE A 45 10.333 -4.365 4.378 1.00 0.00 C ATOM 697 CZ PHE A 45 11.171 -3.736 3.480 1.00 0.00 C ATOM 0 H PHE A 45 7.287 -5.890 -0.475 1.00 0.00 H new ATOM 0 HA PHE A 45 8.733 -7.435 1.578 1.00 0.00 H new ATOM 0 HB2 PHE A 45 7.032 -4.939 1.502 1.00 0.00 H new ATOM 0 HB3 PHE A 45 6.986 -5.909 2.962 1.00 0.00 H new ATOM 0 HD1 PHE A 45 9.472 -4.343 0.639 1.00 0.00 H new ATOM 0 HD2 PHE A 45 8.530 -5.473 4.635 1.00 0.00 H new ATOM 0 HE1 PHE A 45 11.513 -3.236 1.432 1.00 0.00 H new ATOM 0 HE2 PHE A 45 10.575 -4.372 5.430 1.00 0.00 H new ATOM 0 HZ PHE A 45 12.070 -3.250 3.829 1.00 0.00 H new ATOM 707 N VAL A 46 5.466 -7.315 1.528 1.00 0.00 N ATOM 708 CA VAL A 46 4.265 -8.033 1.915 1.00 0.00 C ATOM 709 C VAL A 46 3.551 -8.650 0.715 1.00 0.00 C ATOM 710 O VAL A 46 3.369 -8.012 -0.318 1.00 0.00 O ATOM 711 CB VAL A 46 3.319 -7.076 2.679 1.00 0.00 C ATOM 712 CG1 VAL A 46 3.503 -5.651 2.183 1.00 0.00 C ATOM 713 CG2 VAL A 46 1.865 -7.493 2.536 1.00 0.00 C ATOM 0 H VAL A 46 5.302 -6.335 1.296 1.00 0.00 H new ATOM 0 HA VAL A 46 4.558 -8.857 2.565 1.00 0.00 H new ATOM 0 HB VAL A 46 3.579 -7.128 3.736 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.832 -4.987 2.728 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.535 -5.339 2.347 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.274 -5.604 1.118 1.00 0.00 H new ATOM 0 HG21 VAL A 46 1.231 -6.797 3.086 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.586 -7.483 1.482 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.734 -8.498 2.937 1.00 0.00 H new ATOM 723 N SER A 47 3.135 -9.892 0.862 1.00 0.00 N ATOM 724 CA SER A 47 2.455 -10.590 -0.206 1.00 0.00 C ATOM 725 C SER A 47 1.008 -10.872 0.173 1.00 0.00 C ATOM 726 O SER A 47 0.622 -10.757 1.342 1.00 0.00 O ATOM 727 CB SER A 47 3.180 -11.887 -0.549 1.00 0.00 C ATOM 728 OG SER A 47 3.314 -12.728 0.588 1.00 0.00 O ATOM 0 H SER A 47 3.257 -10.439 1.714 1.00 0.00 H new ATOM 0 HA SER A 47 2.461 -9.950 -1.088 1.00 0.00 H new ATOM 0 HB2 SER A 47 2.633 -12.415 -1.330 1.00 0.00 H new ATOM 0 HB3 SER A 47 4.167 -11.657 -0.951 1.00 0.00 H new ATOM 0 HG SER A 47 3.781 -13.551 0.333 1.00 0.00 H new