USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=14 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 :FLIP amide:sc= -1.67! F(o=-4.4,f=-2.1!) USER MOD Set 1.2: A 34 ASN : amide:sc= -0.404 K(o=-2.1,f=-3.4) 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 13 ASN :FLIP amide:sc= -0.132 F(o=-1.1!,f=-0.13) USER MOD Single : A 15 MET CE :methyl -162:sc= -0.121 (180deg=-0.551) USER MOD Single : A 16 SER OG : rot 74:sc= 0.202 USER MOD Single : A 17 GLN :FLIP amide:sc= -0.217 F(o=-3.9!,f=-0.22) 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 : amide:sc= 1.17 K(o=1.2,f=-0.047) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ -172:sc= 1.19 (180deg=1.11) USER MOD Single : A 33 ASN : amide:sc= -0.678 X(o=-0.68,f=-0.66) USER MOD Single : A 37 MET CE :methyl -128:sc= -0.862 (180deg=-1.1) USER MOD Single : A 39 LYS NZ :NH3+ 142:sc= -1.15 (180deg=-3.75!) USER MOD Single : A 40 ASN : amide:sc= -0.125 K(o=-0.13,f=-1.5!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 79 N LEU A 7 -3.161 10.248 -4.916 1.00 0.00 N ATOM 80 CA LEU A 7 -2.271 9.466 -4.073 1.00 0.00 C ATOM 81 C LEU A 7 -3.089 8.416 -3.343 1.00 0.00 C ATOM 82 O LEU A 7 -2.718 7.253 -3.271 1.00 0.00 O ATOM 83 CB LEU A 7 -1.539 10.390 -3.089 1.00 0.00 C ATOM 84 CG LEU A 7 -0.268 9.814 -2.459 1.00 0.00 C ATOM 85 CD1 LEU A 7 -0.617 8.702 -1.497 1.00 0.00 C ATOM 86 CD2 LEU A 7 0.683 9.312 -3.536 1.00 0.00 C ATOM 0 HA LEU A 7 -1.517 8.965 -4.679 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.279 11.312 -3.609 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.229 10.659 -2.289 1.00 0.00 H new ATOM 0 HG LEU A 7 0.234 10.607 -1.904 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.296 8.302 -1.057 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.260 9.092 -0.708 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.140 7.909 -2.032 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.580 8.906 -3.069 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.193 8.532 -4.119 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.957 10.138 -4.193 1.00 0.00 H new ATOM 98 N SER A 8 -4.218 8.842 -2.824 1.00 0.00 N ATOM 99 CA SER A 8 -5.162 7.937 -2.207 1.00 0.00 C ATOM 100 C SER A 8 -5.631 6.900 -3.224 1.00 0.00 C ATOM 101 O SER A 8 -5.927 5.757 -2.879 1.00 0.00 O ATOM 102 CB SER A 8 -6.331 8.755 -1.676 1.00 0.00 C ATOM 103 OG SER A 8 -7.328 7.938 -1.087 1.00 0.00 O ATOM 0 H SER A 8 -4.507 9.820 -2.817 1.00 0.00 H new ATOM 0 HA SER A 8 -4.694 7.401 -1.382 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.967 9.471 -0.939 1.00 0.00 H new ATOM 0 HB3 SER A 8 -6.770 9.331 -2.491 1.00 0.00 H new ATOM 0 HG SER A 8 -8.060 8.501 -0.758 1.00 0.00 H new ATOM 109 N SER A 9 -5.664 7.318 -4.481 1.00 0.00 N ATOM 110 CA SER A 9 -6.092 6.470 -5.575 1.00 0.00 C ATOM 111 C SER A 9 -5.004 5.470 -5.966 1.00 0.00 C ATOM 112 O SER A 9 -5.313 4.354 -6.392 1.00 0.00 O ATOM 113 CB SER A 9 -6.481 7.349 -6.769 1.00 0.00 C ATOM 114 OG SER A 9 -6.823 6.578 -7.910 1.00 0.00 O ATOM 0 H SER A 9 -5.393 8.259 -4.768 1.00 0.00 H new ATOM 0 HA SER A 9 -6.957 5.890 -5.254 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.325 7.982 -6.493 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.652 8.013 -7.015 1.00 0.00 H new ATOM 0 HG SER A 9 -7.066 7.176 -8.648 1.00 0.00 H new ATOM 120 N GLU A 10 -3.730 5.847 -5.813 1.00 0.00 N ATOM 121 CA GLU A 10 -2.650 4.933 -6.170 1.00 0.00 C ATOM 122 C GLU A 10 -2.697 3.736 -5.237 1.00 0.00 C ATOM 123 O GLU A 10 -2.507 2.591 -5.659 1.00 0.00 O ATOM 124 CB GLU A 10 -1.276 5.626 -6.137 1.00 0.00 C ATOM 125 CG GLU A 10 -0.673 5.754 -4.754 1.00 0.00 C ATOM 126 CD GLU A 10 0.265 4.609 -4.404 1.00 0.00 C ATOM 127 OE1 GLU A 10 0.174 3.539 -5.045 1.00 0.00 O ATOM 128 OE2 GLU A 10 1.091 4.783 -3.487 1.00 0.00 O ATOM 0 H GLU A 10 -3.431 6.754 -5.454 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.792 4.597 -7.197 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.586 5.069 -6.771 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.374 6.621 -6.571 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.128 6.696 -4.687 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.475 5.797 -4.017 1.00 0.00 H new ATOM 135 N ILE A 11 -2.994 4.016 -3.973 1.00 0.00 N ATOM 136 CA ILE A 11 -3.186 2.986 -2.975 1.00 0.00 C ATOM 137 C ILE A 11 -4.287 2.040 -3.406 1.00 0.00 C ATOM 138 O ILE A 11 -4.108 0.825 -3.411 1.00 0.00 O ATOM 139 CB ILE A 11 -3.545 3.602 -1.607 1.00 0.00 C ATOM 140 CG1 ILE A 11 -2.318 4.251 -0.989 1.00 0.00 C ATOM 141 CG2 ILE A 11 -4.123 2.551 -0.681 1.00 0.00 C ATOM 142 CD1 ILE A 11 -2.639 5.226 0.119 1.00 0.00 C ATOM 0 H ILE A 11 -3.107 4.965 -3.617 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.250 2.436 -2.876 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.304 4.369 -1.758 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.664 3.472 -0.597 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.762 4.771 -1.769 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.369 3.007 0.278 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -5.025 2.131 -1.125 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.391 1.758 -0.529 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.714 5.649 0.511 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.267 6.027 -0.272 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.168 4.707 0.918 1.00 0.00 H new ATOM 154 N GLU A 12 -5.420 2.609 -3.794 1.00 0.00 N ATOM 155 CA GLU A 12 -6.559 1.820 -4.224 1.00 0.00 C ATOM 156 C GLU A 12 -6.188 0.942 -5.419 1.00 0.00 C ATOM 157 O GLU A 12 -6.783 -0.112 -5.632 1.00 0.00 O ATOM 158 CB GLU A 12 -7.739 2.722 -4.579 1.00 0.00 C ATOM 159 CG GLU A 12 -8.179 3.611 -3.430 1.00 0.00 C ATOM 160 CD GLU A 12 -9.386 4.453 -3.778 1.00 0.00 C ATOM 161 OE1 GLU A 12 -9.272 5.328 -4.656 1.00 0.00 O ATOM 162 OE2 GLU A 12 -10.455 4.239 -3.174 1.00 0.00 O ATOM 0 H GLU A 12 -5.572 3.617 -3.819 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.853 1.174 -3.397 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.467 3.347 -5.430 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -8.579 2.103 -4.893 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.410 2.991 -2.563 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.355 4.264 -3.144 1.00 0.00 H new ATOM 169 N ASN A 13 -5.191 1.378 -6.183 1.00 0.00 N ATOM 170 CA ASN A 13 -4.737 0.637 -7.354 1.00 0.00 C ATOM 171 C ASN A 13 -4.138 -0.713 -6.950 1.00 0.00 C ATOM 172 O ASN A 13 -4.503 -1.739 -7.520 1.00 0.00 O ATOM 173 CB ASN A 13 -3.719 1.463 -8.141 1.00 0.00 C ATOM 174 CG ASN A 13 -3.549 1.017 -9.587 1.00 0.00 C ATOM 175 OD1 ASN A 13 -3.757 -0.260 -9.865 1.00 0.00 O flip ATOM 176 ND2 ASN A 13 -3.227 1.827 -10.454 1.00 0.00 N flip ATOM 0 H ASN A 13 -4.681 2.244 -6.011 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.599 0.444 -7.992 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.026 2.509 -8.127 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -2.754 1.407 -7.638 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -3.074 2.805 -10.207 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -3.113 1.521 -11.420 1.00 0.00 H new ATOM 183 N LEU A 14 -3.227 -0.735 -5.968 1.00 0.00 N ATOM 184 CA LEU A 14 -2.672 -2.018 -5.531 1.00 0.00 C ATOM 185 C LEU A 14 -3.616 -2.690 -4.532 1.00 0.00 C ATOM 186 O LEU A 14 -3.596 -3.906 -4.358 1.00 0.00 O ATOM 187 CB LEU A 14 -1.206 -1.962 -5.001 1.00 0.00 C ATOM 188 CG LEU A 14 -0.841 -0.985 -3.881 1.00 0.00 C ATOM 189 CD1 LEU A 14 -0.938 0.450 -4.355 1.00 0.00 C ATOM 190 CD2 LEU A 14 -1.688 -1.230 -2.654 1.00 0.00 C ATOM 0 H LEU A 14 -2.871 0.086 -5.479 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.599 -2.630 -6.430 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.946 -2.963 -4.657 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.561 -1.739 -5.851 1.00 0.00 H new ATOM 0 HG LEU A 14 0.197 -1.162 -3.601 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.673 1.122 -3.538 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.253 0.605 -5.189 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.958 0.658 -4.680 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.409 -0.523 -1.872 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.740 -1.097 -2.906 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.526 -2.247 -2.297 1.00 0.00 H new ATOM 202 N MET A 15 -4.439 -1.872 -3.878 1.00 0.00 N ATOM 203 CA MET A 15 -5.434 -2.345 -2.916 1.00 0.00 C ATOM 204 C MET A 15 -6.347 -3.406 -3.521 1.00 0.00 C ATOM 205 O MET A 15 -6.647 -4.414 -2.882 1.00 0.00 O ATOM 206 CB MET A 15 -6.279 -1.169 -2.439 1.00 0.00 C ATOM 207 CG MET A 15 -5.812 -0.537 -1.137 1.00 0.00 C ATOM 208 SD MET A 15 -5.950 -1.664 0.265 1.00 0.00 S ATOM 209 CE MET A 15 -7.725 -1.900 0.348 1.00 0.00 C ATOM 0 H MET A 15 -4.435 -0.859 -4.001 1.00 0.00 H new ATOM 0 HA MET A 15 -4.900 -2.795 -2.079 1.00 0.00 H new ATOM 0 HB2 MET A 15 -6.285 -0.405 -3.216 1.00 0.00 H new ATOM 0 HB3 MET A 15 -7.308 -1.506 -2.315 1.00 0.00 H new ATOM 0 HG2 MET A 15 -4.775 -0.219 -1.243 1.00 0.00 H new ATOM 0 HG3 MET A 15 -6.402 0.358 -0.939 1.00 0.00 H new ATOM 0 HE1 MET A 15 -7.994 -2.297 1.327 1.00 0.00 H new ATOM 0 HE2 MET A 15 -8.227 -0.945 0.193 1.00 0.00 H new ATOM 0 HE3 MET A 15 -8.035 -2.602 -0.426 1.00 0.00 H new ATOM 219 N SER A 16 -6.772 -3.174 -4.759 1.00 0.00 N ATOM 220 CA SER A 16 -7.689 -4.077 -5.445 1.00 0.00 C ATOM 221 C SER A 16 -7.071 -5.454 -5.703 1.00 0.00 C ATOM 222 O SER A 16 -7.779 -6.403 -6.044 1.00 0.00 O ATOM 223 CB SER A 16 -8.150 -3.451 -6.743 1.00 0.00 C ATOM 224 OG SER A 16 -8.884 -2.262 -6.501 1.00 0.00 O ATOM 0 H SER A 16 -6.493 -2.362 -5.311 1.00 0.00 H new ATOM 0 HA SER A 16 -8.546 -4.234 -4.790 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.287 -3.228 -7.370 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.769 -4.160 -7.293 1.00 0.00 H new ATOM 0 HG SER A 16 -8.269 -1.546 -6.237 1.00 0.00 H new ATOM 230 N GLN A 17 -5.757 -5.569 -5.522 1.00 0.00 N ATOM 231 CA GLN A 17 -5.089 -6.855 -5.662 1.00 0.00 C ATOM 232 C GLN A 17 -5.325 -7.707 -4.424 1.00 0.00 C ATOM 233 O GLN A 17 -5.098 -8.914 -4.433 1.00 0.00 O ATOM 234 CB GLN A 17 -3.590 -6.670 -5.876 1.00 0.00 C ATOM 235 CG GLN A 17 -3.228 -6.067 -7.220 1.00 0.00 C ATOM 236 CD GLN A 17 -1.747 -5.809 -7.349 1.00 0.00 C ATOM 237 OE1 GLN A 17 -1.334 -4.612 -6.981 1.00 0.00 O flip ATOM 238 NE2 GLN A 17 -0.983 -6.674 -7.779 1.00 0.00 N flip ATOM 0 H GLN A 17 -5.141 -4.793 -5.280 1.00 0.00 H new ATOM 0 HA GLN A 17 -5.507 -7.359 -6.534 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -3.197 -6.031 -5.085 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -3.097 -7.638 -5.779 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -3.549 -6.739 -8.016 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -3.771 -5.132 -7.355 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -1.348 -7.587 -8.052 1.00 0.00 H new ATOM 0 HE22 GLN A 17 0.014 -6.478 -7.862 1.00 0.00 H new ATOM 247 N GLY A 18 -5.787 -7.065 -3.362 1.00 0.00 N ATOM 248 CA GLY A 18 -6.028 -7.766 -2.123 1.00 0.00 C ATOM 249 C GLY A 18 -5.037 -7.380 -1.050 1.00 0.00 C ATOM 250 O GLY A 18 -5.074 -7.917 0.059 1.00 0.00 O ATOM 0 H GLY A 18 -5.999 -6.068 -3.338 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -7.039 -7.552 -1.776 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.972 -8.840 -2.298 1.00 0.00 H new ATOM 254 N TYR A 19 -4.146 -6.447 -1.379 1.00 0.00 N ATOM 255 CA TYR A 19 -3.114 -6.014 -0.447 1.00 0.00 C ATOM 256 C TYR A 19 -3.724 -5.375 0.793 1.00 0.00 C ATOM 257 O TYR A 19 -4.907 -5.027 0.812 1.00 0.00 O ATOM 258 CB TYR A 19 -2.152 -5.041 -1.129 1.00 0.00 C ATOM 259 CG TYR A 19 -1.100 -5.735 -1.960 1.00 0.00 C ATOM 260 CD1 TYR A 19 -0.148 -6.549 -1.357 1.00 0.00 C ATOM 261 CD2 TYR A 19 -1.050 -5.577 -3.337 1.00 0.00 C ATOM 262 CE1 TYR A 19 0.821 -7.186 -2.104 1.00 0.00 C ATOM 263 CE2 TYR A 19 -0.084 -6.215 -4.092 1.00 0.00 C ATOM 264 CZ TYR A 19 0.849 -7.017 -3.470 1.00 0.00 C ATOM 265 OH TYR A 19 1.812 -7.654 -4.215 1.00 0.00 O ATOM 0 H TYR A 19 -4.120 -5.978 -2.284 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.556 -6.896 -0.131 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.721 -4.363 -1.765 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.663 -4.431 -0.370 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.167 -6.685 -0.286 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.777 -4.946 -3.827 1.00 0.00 H new ATOM 0 HE1 TYR A 19 1.554 -7.814 -1.620 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.060 -6.086 -5.164 1.00 0.00 H new ATOM 0 HH TYR A 19 1.693 -7.432 -5.162 1.00 0.00 H new ATOM 275 N SER A 20 -2.909 -5.216 1.823 1.00 0.00 N ATOM 276 CA SER A 20 -3.399 -4.755 3.113 1.00 0.00 C ATOM 277 C SER A 20 -2.901 -3.356 3.436 1.00 0.00 C ATOM 278 O SER A 20 -1.706 -3.070 3.345 1.00 0.00 O ATOM 279 CB SER A 20 -2.980 -5.724 4.209 1.00 0.00 C ATOM 280 OG SER A 20 -3.449 -7.032 3.927 1.00 0.00 O ATOM 0 H SER A 20 -1.906 -5.399 1.792 1.00 0.00 H new ATOM 0 HA SER A 20 -4.487 -4.717 3.060 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.894 -5.733 4.298 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.375 -5.389 5.168 1.00 0.00 H new ATOM 0 HG SER A 20 -3.169 -7.641 4.642 1.00 0.00 H new ATOM 286 N TYR A 21 -3.832 -2.508 3.860 1.00 0.00 N ATOM 287 CA TYR A 21 -3.570 -1.085 4.065 1.00 0.00 C ATOM 288 C TYR A 21 -2.540 -0.830 5.165 1.00 0.00 C ATOM 289 O TYR A 21 -1.898 0.215 5.177 1.00 0.00 O ATOM 290 CB TYR A 21 -4.871 -0.335 4.372 1.00 0.00 C ATOM 291 CG TYR A 21 -5.744 -0.986 5.428 1.00 0.00 C ATOM 292 CD1 TYR A 21 -5.567 -0.708 6.780 1.00 0.00 C ATOM 293 CD2 TYR A 21 -6.752 -1.871 5.067 1.00 0.00 C ATOM 294 CE1 TYR A 21 -6.372 -1.297 7.740 1.00 0.00 C ATOM 295 CE2 TYR A 21 -7.558 -2.463 6.019 1.00 0.00 C ATOM 296 CZ TYR A 21 -7.368 -2.174 7.353 1.00 0.00 C ATOM 297 OH TYR A 21 -8.174 -2.764 8.303 1.00 0.00 O ATOM 0 H TYR A 21 -4.790 -2.786 4.072 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.147 -0.706 3.134 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.624 0.676 4.697 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.447 -0.242 3.451 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -4.790 -0.023 7.085 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -6.908 -2.100 4.023 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -6.223 -1.072 8.786 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -8.335 -3.151 5.719 1.00 0.00 H new ATOM 0 HH TYR A 21 -8.823 -3.352 7.862 1.00 0.00 H new ATOM 307 N GLN A 22 -2.388 -1.777 6.080 1.00 0.00 N ATOM 308 CA GLN A 22 -1.381 -1.667 7.133 1.00 0.00 C ATOM 309 C GLN A 22 0.025 -1.562 6.540 1.00 0.00 C ATOM 310 O GLN A 22 0.767 -0.624 6.832 1.00 0.00 O ATOM 311 CB GLN A 22 -1.466 -2.855 8.095 1.00 0.00 C ATOM 312 CG GLN A 22 -1.673 -4.196 7.406 1.00 0.00 C ATOM 313 CD GLN A 22 -1.507 -5.367 8.353 1.00 0.00 C ATOM 314 OE1 GLN A 22 -2.455 -5.782 9.021 1.00 0.00 O ATOM 315 NE2 GLN A 22 -0.312 -5.932 8.389 1.00 0.00 N ATOM 0 H GLN A 22 -2.947 -2.630 6.117 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.585 -0.754 7.693 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.550 -2.898 8.684 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -2.286 -2.686 8.793 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.671 -4.226 6.968 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.962 -4.293 6.586 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.447 -5.557 7.820 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.149 -6.743 8.986 1.00 0.00 H new ATOM 324 N ASP A 23 0.374 -2.513 5.689 1.00 0.00 N ATOM 325 CA ASP A 23 1.686 -2.527 5.061 1.00 0.00 C ATOM 326 C ASP A 23 1.735 -1.550 3.894 1.00 0.00 C ATOM 327 O ASP A 23 2.801 -1.069 3.524 1.00 0.00 O ATOM 328 CB ASP A 23 2.049 -3.937 4.606 1.00 0.00 C ATOM 329 CG ASP A 23 2.367 -4.849 5.773 1.00 0.00 C ATOM 330 OD1 ASP A 23 1.428 -5.438 6.343 1.00 0.00 O ATOM 331 OD2 ASP A 23 3.557 -4.971 6.135 1.00 0.00 O ATOM 0 H ASP A 23 -0.233 -3.286 5.417 1.00 0.00 H new ATOM 0 HA ASP A 23 2.422 -2.209 5.799 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.222 -4.357 4.034 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.909 -3.892 3.937 1.00 0.00 H new ATOM 336 N ILE A 24 0.575 -1.264 3.313 1.00 0.00 N ATOM 337 CA ILE A 24 0.455 -0.211 2.308 1.00 0.00 C ATOM 338 C ILE A 24 0.876 1.124 2.904 1.00 0.00 C ATOM 339 O ILE A 24 1.686 1.850 2.330 1.00 0.00 O ATOM 340 CB ILE A 24 -0.999 -0.117 1.795 1.00 0.00 C ATOM 341 CG1 ILE A 24 -1.274 -1.252 0.810 1.00 0.00 C ATOM 342 CG2 ILE A 24 -1.294 1.245 1.168 1.00 0.00 C ATOM 343 CD1 ILE A 24 -2.737 -1.448 0.512 1.00 0.00 C ATOM 0 H ILE A 24 -0.299 -1.748 3.521 1.00 0.00 H new ATOM 0 HA ILE A 24 1.108 -0.455 1.470 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.670 -0.220 2.648 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.746 -1.050 -0.122 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -0.866 -2.179 1.213 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.327 1.269 0.820 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.143 2.028 1.911 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -0.623 1.410 0.325 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.858 -2.270 -0.194 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.268 -1.681 1.435 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.146 -0.535 0.079 1.00 0.00 H new ATOM 355 N GLN A 25 0.326 1.429 4.073 1.00 0.00 N ATOM 356 CA GLN A 25 0.671 2.646 4.786 1.00 0.00 C ATOM 357 C GLN A 25 2.144 2.608 5.185 1.00 0.00 C ATOM 358 O GLN A 25 2.836 3.627 5.178 1.00 0.00 O ATOM 359 CB GLN A 25 -0.219 2.800 6.020 1.00 0.00 C ATOM 360 CG GLN A 25 -0.059 4.128 6.736 1.00 0.00 C ATOM 361 CD GLN A 25 -1.011 4.269 7.909 1.00 0.00 C ATOM 362 OE1 GLN A 25 -2.134 4.757 7.762 1.00 0.00 O ATOM 363 NE2 GLN A 25 -0.569 3.845 9.082 1.00 0.00 N ATOM 0 H GLN A 25 -0.364 0.845 4.547 1.00 0.00 H new ATOM 0 HA GLN A 25 0.507 3.505 4.135 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.261 2.684 5.721 1.00 0.00 H new ATOM 0 HB3 GLN A 25 0.004 1.993 6.719 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.967 4.226 7.090 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.232 4.941 6.031 1.00 0.00 H new ATOM 0 HE21 GLN A 25 0.367 3.447 9.161 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -1.164 3.916 9.907 1.00 0.00 H new ATOM 372 N LYS A 26 2.606 1.408 5.519 1.00 0.00 N ATOM 373 CA LYS A 26 4.007 1.159 5.835 1.00 0.00 C ATOM 374 C LYS A 26 4.893 1.543 4.652 1.00 0.00 C ATOM 375 O LYS A 26 5.890 2.247 4.798 1.00 0.00 O ATOM 376 CB LYS A 26 4.194 -0.323 6.151 1.00 0.00 C ATOM 377 CG LYS A 26 5.404 -0.640 6.997 1.00 0.00 C ATOM 378 CD LYS A 26 5.425 -2.114 7.342 1.00 0.00 C ATOM 379 CE LYS A 26 4.245 -2.501 8.224 1.00 0.00 C ATOM 380 NZ LYS A 26 4.205 -3.962 8.488 1.00 0.00 N ATOM 0 H LYS A 26 2.017 0.578 5.578 1.00 0.00 H new ATOM 0 HA LYS A 26 4.291 1.762 6.697 1.00 0.00 H new ATOM 0 HB2 LYS A 26 3.304 -0.686 6.664 1.00 0.00 H new ATOM 0 HB3 LYS A 26 4.269 -0.874 5.213 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.314 -0.371 6.460 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.385 -0.045 7.910 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.403 -2.703 6.425 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.357 -2.355 7.854 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.307 -1.963 9.170 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.316 -2.194 7.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.318 -4.203 8.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.257 -4.479 7.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.012 -4.229 9.087 1.00 0.00 H new ATOM 394 N ALA A 27 4.508 1.068 3.478 1.00 0.00 N ATOM 395 CA ALA A 27 5.211 1.374 2.242 1.00 0.00 C ATOM 396 C ALA A 27 5.316 2.875 2.029 1.00 0.00 C ATOM 397 O ALA A 27 6.354 3.381 1.623 1.00 0.00 O ATOM 398 CB ALA A 27 4.498 0.725 1.069 1.00 0.00 C ATOM 0 H ALA A 27 3.699 0.459 3.355 1.00 0.00 H new ATOM 0 HA ALA A 27 6.222 0.974 2.314 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.029 0.958 0.146 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.473 -0.355 1.211 1.00 0.00 H new ATOM 0 HB3 ALA A 27 3.479 1.106 1.007 1.00 0.00 H new ATOM 404 N LEU A 28 4.241 3.583 2.329 1.00 0.00 N ATOM 405 CA LEU A 28 4.194 5.021 2.140 1.00 0.00 C ATOM 406 C LEU A 28 5.207 5.752 3.016 1.00 0.00 C ATOM 407 O LEU A 28 5.825 6.715 2.573 1.00 0.00 O ATOM 408 CB LEU A 28 2.795 5.529 2.445 1.00 0.00 C ATOM 409 CG LEU A 28 1.713 5.035 1.491 1.00 0.00 C ATOM 410 CD1 LEU A 28 0.351 5.242 2.114 1.00 0.00 C ATOM 411 CD2 LEU A 28 1.805 5.760 0.156 1.00 0.00 C ATOM 0 H LEU A 28 3.383 3.181 2.707 1.00 0.00 H new ATOM 0 HA LEU A 28 4.452 5.225 1.101 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.529 5.231 3.459 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.807 6.619 2.425 1.00 0.00 H new ATOM 0 HG LEU A 28 1.861 3.971 1.309 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.420 4.888 1.430 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.290 4.685 3.049 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.200 6.303 2.313 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.025 5.394 -0.511 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.675 6.831 0.314 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.782 5.575 -0.292 1.00 0.00 H new ATOM 423 N VAL A 29 5.390 5.297 4.253 1.00 0.00 N ATOM 424 CA VAL A 29 6.270 5.998 5.180 1.00 0.00 C ATOM 425 C VAL A 29 7.729 5.904 4.737 1.00 0.00 C ATOM 426 O VAL A 29 8.512 6.821 4.973 1.00 0.00 O ATOM 427 CB VAL A 29 6.118 5.494 6.640 1.00 0.00 C ATOM 428 CG1 VAL A 29 4.652 5.411 7.036 1.00 0.00 C ATOM 429 CG2 VAL A 29 6.807 4.153 6.851 1.00 0.00 C ATOM 0 H VAL A 29 4.948 4.459 4.631 1.00 0.00 H new ATOM 0 HA VAL A 29 5.964 7.044 5.162 1.00 0.00 H new ATOM 0 HB VAL A 29 6.610 6.221 7.285 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.572 5.055 8.063 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.197 6.399 6.958 1.00 0.00 H new ATOM 0 HG13 VAL A 29 4.134 4.719 6.371 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.677 3.836 7.886 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.368 3.410 6.186 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.870 4.252 6.633 1.00 0.00 H new ATOM 439 N ILE A 30 8.089 4.808 4.078 1.00 0.00 N ATOM 440 CA ILE A 30 9.435 4.647 3.565 1.00 0.00 C ATOM 441 C ILE A 30 9.529 5.281 2.185 1.00 0.00 C ATOM 442 O ILE A 30 10.576 5.786 1.779 1.00 0.00 O ATOM 443 CB ILE A 30 9.865 3.144 3.563 1.00 0.00 C ATOM 444 CG1 ILE A 30 11.034 2.861 2.599 1.00 0.00 C ATOM 445 CG2 ILE A 30 8.682 2.230 3.260 1.00 0.00 C ATOM 446 CD1 ILE A 30 10.621 2.662 1.156 1.00 0.00 C ATOM 0 H ILE A 30 7.466 4.023 3.889 1.00 0.00 H new ATOM 0 HA ILE A 30 10.137 5.161 4.222 1.00 0.00 H new ATOM 0 HB ILE A 30 10.222 2.926 4.569 1.00 0.00 H new ATOM 0 HG12 ILE A 30 11.740 3.689 2.651 1.00 0.00 H new ATOM 0 HG13 ILE A 30 11.562 1.970 2.939 1.00 0.00 H new ATOM 0 HG21 ILE A 30 9.014 1.192 3.266 1.00 0.00 H new ATOM 0 HG22 ILE A 30 7.911 2.369 4.018 1.00 0.00 H new ATOM 0 HG23 ILE A 30 8.275 2.475 2.279 1.00 0.00 H new ATOM 0 HD11 ILE A 30 11.505 2.468 0.548 1.00 0.00 H new ATOM 0 HD12 ILE A 30 9.940 1.814 1.086 1.00 0.00 H new ATOM 0 HD13 ILE A 30 10.121 3.560 0.793 1.00 0.00 H new ATOM 458 N ALA A 31 8.406 5.288 1.486 1.00 0.00 N ATOM 459 CA ALA A 31 8.353 5.789 0.127 1.00 0.00 C ATOM 460 C ALA A 31 8.043 7.271 0.071 1.00 0.00 C ATOM 461 O ALA A 31 7.760 7.780 -0.998 1.00 0.00 O ATOM 462 CB ALA A 31 7.305 5.039 -0.673 1.00 0.00 C ATOM 0 H ALA A 31 7.513 4.949 1.843 1.00 0.00 H new ATOM 0 HA ALA A 31 9.342 5.630 -0.303 1.00 0.00 H new ATOM 0 HB1 ALA A 31 7.278 5.427 -1.691 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.555 3.978 -0.696 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.328 5.172 -0.208 1.00 0.00 H new ATOM 468 N GLN A 32 8.077 7.952 1.226 1.00 0.00 N ATOM 469 CA GLN A 32 7.674 9.367 1.329 1.00 0.00 C ATOM 470 C GLN A 32 6.364 9.605 0.563 1.00 0.00 C ATOM 471 O GLN A 32 6.217 10.579 -0.171 1.00 0.00 O ATOM 472 CB GLN A 32 8.788 10.352 0.877 1.00 0.00 C ATOM 473 CG GLN A 32 9.271 10.198 -0.564 1.00 0.00 C ATOM 474 CD GLN A 32 10.441 9.236 -0.710 1.00 0.00 C ATOM 475 OE1 GLN A 32 10.476 8.506 -1.820 1.00 0.00 O flip ATOM 476 NE2 GLN A 32 11.284 9.123 0.179 1.00 0.00 N flip ATOM 0 H GLN A 32 8.382 7.544 2.110 1.00 0.00 H new ATOM 0 HA GLN A 32 7.505 9.577 2.385 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.422 11.370 1.010 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.644 10.232 1.541 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.444 9.848 -1.181 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.564 11.175 -0.948 1.00 0.00 H new ATOM 0 HE21 GLN A 32 11.223 9.702 1.017 1.00 0.00 H new ATOM 0 HE22 GLN A 32 12.044 8.450 0.078 1.00 0.00 H new ATOM 485 N ASN A 33 5.421 8.680 0.776 1.00 0.00 N ATOM 486 CA ASN A 33 4.134 8.607 0.065 1.00 0.00 C ATOM 487 C ASN A 33 4.294 8.714 -1.454 1.00 0.00 C ATOM 488 O ASN A 33 3.505 9.360 -2.143 1.00 0.00 O ATOM 489 CB ASN A 33 3.087 9.608 0.608 1.00 0.00 C ATOM 490 CG ASN A 33 3.390 11.080 0.361 1.00 0.00 C ATOM 491 OD1 ASN A 33 4.039 11.740 1.172 1.00 0.00 O ATOM 492 ND2 ASN A 33 2.880 11.617 -0.740 1.00 0.00 N ATOM 0 H ASN A 33 5.533 7.939 1.468 1.00 0.00 H new ATOM 0 HA ASN A 33 3.742 7.611 0.270 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.121 9.375 0.159 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.985 9.452 1.682 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.021 12.608 -0.937 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.347 11.039 -1.390 1.00 0.00 H new ATOM 499 N ASN A 34 5.323 8.058 -1.969 1.00 0.00 N ATOM 500 CA ASN A 34 5.496 7.889 -3.410 1.00 0.00 C ATOM 501 C ASN A 34 4.561 6.818 -3.913 1.00 0.00 C ATOM 502 O ASN A 34 4.527 5.718 -3.373 1.00 0.00 O ATOM 503 CB ASN A 34 6.918 7.466 -3.774 1.00 0.00 C ATOM 504 CG ASN A 34 7.877 8.626 -3.919 1.00 0.00 C ATOM 505 OD1 ASN A 34 7.649 9.716 -3.407 1.00 0.00 O ATOM 506 ND2 ASN A 34 8.983 8.375 -4.594 1.00 0.00 N ATOM 0 H ASN A 34 6.059 7.629 -1.407 1.00 0.00 H new ATOM 0 HA ASN A 34 5.283 8.854 -3.869 1.00 0.00 H new ATOM 0 HB2 ASN A 34 7.294 6.789 -3.007 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.893 6.907 -4.709 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.689 9.103 -4.706 1.00 0.00 H new ATOM 0 HD22 ASN A 34 9.132 7.453 -5.004 1.00 0.00 H new ATOM 513 N ILE A 35 3.845 7.141 -4.971 1.00 0.00 N ATOM 514 CA ILE A 35 2.946 6.207 -5.615 1.00 0.00 C ATOM 515 C ILE A 35 3.704 4.958 -6.043 1.00 0.00 C ATOM 516 O ILE A 35 3.363 3.834 -5.691 1.00 0.00 O ATOM 517 CB ILE A 35 2.311 6.881 -6.850 1.00 0.00 C ATOM 518 CG1 ILE A 35 1.798 5.849 -7.849 1.00 0.00 C ATOM 519 CG2 ILE A 35 3.311 7.824 -7.513 1.00 0.00 C ATOM 520 CD1 ILE A 35 1.021 6.475 -8.972 1.00 0.00 C ATOM 0 H ILE A 35 3.871 8.062 -5.409 1.00 0.00 H new ATOM 0 HA ILE A 35 2.164 5.918 -4.912 1.00 0.00 H new ATOM 0 HB ILE A 35 1.454 7.462 -6.510 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.642 5.294 -8.260 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.165 5.129 -7.330 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.849 8.292 -8.382 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.611 8.595 -6.803 1.00 0.00 H new ATOM 0 HG23 ILE A 35 4.189 7.260 -7.828 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.678 5.698 -9.655 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.160 7.007 -8.567 1.00 0.00 H new ATOM 0 HD13 ILE A 35 1.660 7.175 -9.510 1.00 0.00 H new ATOM 532 N GLU A 36 4.759 5.197 -6.785 1.00 0.00 N ATOM 533 CA GLU A 36 5.569 4.148 -7.364 1.00 0.00 C ATOM 534 C GLU A 36 6.336 3.364 -6.298 1.00 0.00 C ATOM 535 O GLU A 36 6.348 2.137 -6.313 1.00 0.00 O ATOM 536 CB GLU A 36 6.522 4.799 -8.362 1.00 0.00 C ATOM 537 CG GLU A 36 7.393 5.874 -7.733 1.00 0.00 C ATOM 538 CD GLU A 36 8.094 6.748 -8.750 1.00 0.00 C ATOM 539 OE1 GLU A 36 7.451 7.672 -9.286 1.00 0.00 O ATOM 540 OE2 GLU A 36 9.295 6.533 -8.999 1.00 0.00 O ATOM 0 H GLU A 36 5.085 6.138 -7.007 1.00 0.00 H new ATOM 0 HA GLU A 36 4.928 3.424 -7.866 1.00 0.00 H new ATOM 0 HB2 GLU A 36 7.160 4.032 -8.801 1.00 0.00 H new ATOM 0 HB3 GLU A 36 5.944 5.237 -9.176 1.00 0.00 H new ATOM 0 HG2 GLU A 36 6.776 6.501 -7.089 1.00 0.00 H new ATOM 0 HG3 GLU A 36 8.139 5.400 -7.096 1.00 0.00 H new ATOM 547 N MET A 37 6.941 4.074 -5.351 1.00 0.00 N ATOM 548 CA MET A 37 7.822 3.435 -4.384 1.00 0.00 C ATOM 549 C MET A 37 7.027 2.623 -3.361 1.00 0.00 C ATOM 550 O MET A 37 7.484 1.581 -2.906 1.00 0.00 O ATOM 551 CB MET A 37 8.741 4.471 -3.701 1.00 0.00 C ATOM 552 CG MET A 37 9.793 3.849 -2.790 1.00 0.00 C ATOM 553 SD MET A 37 10.990 2.853 -3.696 1.00 0.00 S ATOM 554 CE MET A 37 12.086 2.354 -2.369 1.00 0.00 C ATOM 0 H MET A 37 6.838 5.082 -5.234 1.00 0.00 H new ATOM 0 HA MET A 37 8.462 2.737 -4.924 1.00 0.00 H new ATOM 0 HB2 MET A 37 9.241 5.062 -4.468 1.00 0.00 H new ATOM 0 HB3 MET A 37 8.128 5.159 -3.118 1.00 0.00 H new ATOM 0 HG2 MET A 37 10.316 4.640 -2.252 1.00 0.00 H new ATOM 0 HG3 MET A 37 9.300 3.227 -2.043 1.00 0.00 H new ATOM 0 HE1 MET A 37 13.115 2.590 -2.639 1.00 0.00 H new ATOM 0 HE2 MET A 37 11.819 2.887 -1.457 1.00 0.00 H new ATOM 0 HE3 MET A 37 11.991 1.281 -2.203 1.00 0.00 H new ATOM 564 N ALA A 38 5.830 3.082 -3.028 1.00 0.00 N ATOM 565 CA ALA A 38 4.981 2.380 -2.070 1.00 0.00 C ATOM 566 C ALA A 38 4.491 1.038 -2.606 1.00 0.00 C ATOM 567 O ALA A 38 4.670 0.000 -1.966 1.00 0.00 O ATOM 568 CB ALA A 38 3.807 3.256 -1.705 1.00 0.00 C ATOM 0 H ALA A 38 5.422 3.937 -3.406 1.00 0.00 H new ATOM 0 HA ALA A 38 5.580 2.170 -1.184 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.172 2.734 -0.990 1.00 0.00 H new ATOM 0 HB2 ALA A 38 4.169 4.183 -1.260 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.231 3.485 -2.602 1.00 0.00 H new ATOM 574 N LYS A 39 3.892 1.054 -3.791 1.00 0.00 N ATOM 575 CA LYS A 39 3.400 -0.173 -4.404 1.00 0.00 C ATOM 576 C LYS A 39 4.559 -1.117 -4.711 1.00 0.00 C ATOM 577 O LYS A 39 4.400 -2.340 -4.689 1.00 0.00 O ATOM 578 CB LYS A 39 2.586 0.128 -5.661 1.00 0.00 C ATOM 579 CG LYS A 39 3.318 0.974 -6.673 1.00 0.00 C ATOM 580 CD LYS A 39 2.438 1.361 -7.853 1.00 0.00 C ATOM 581 CE LYS A 39 1.325 2.302 -7.431 1.00 0.00 C ATOM 582 NZ LYS A 39 0.016 1.624 -7.292 1.00 0.00 N ATOM 0 H LYS A 39 3.736 1.897 -4.343 1.00 0.00 H new ATOM 0 HA LYS A 39 2.737 -0.667 -3.694 1.00 0.00 H new ATOM 0 HB2 LYS A 39 2.297 -0.813 -6.129 1.00 0.00 H new ATOM 0 HB3 LYS A 39 1.666 0.637 -5.373 1.00 0.00 H new ATOM 0 HG2 LYS A 39 3.688 1.877 -6.188 1.00 0.00 H new ATOM 0 HG3 LYS A 39 4.189 0.428 -7.037 1.00 0.00 H new ATOM 0 HD2 LYS A 39 3.047 1.837 -8.622 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.008 0.463 -8.298 1.00 0.00 H new ATOM 0 HE2 LYS A 39 1.590 2.767 -6.481 1.00 0.00 H new ATOM 0 HE3 LYS A 39 1.237 3.104 -8.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -0.495 2.020 -6.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -0.544 1.770 -8.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 0.166 0.605 -7.145 1.00 0.00 H new ATOM 596 N ASN A 40 5.726 -0.540 -4.968 1.00 0.00 N ATOM 597 CA ASN A 40 6.934 -1.328 -5.188 1.00 0.00 C ATOM 598 C ASN A 40 7.384 -1.974 -3.891 1.00 0.00 C ATOM 599 O ASN A 40 7.854 -3.109 -3.888 1.00 0.00 O ATOM 600 CB ASN A 40 8.068 -0.469 -5.756 1.00 0.00 C ATOM 601 CG ASN A 40 8.040 -0.378 -7.270 1.00 0.00 C ATOM 602 OD1 ASN A 40 7.601 -1.305 -7.954 1.00 0.00 O ATOM 603 ND2 ASN A 40 8.511 0.736 -7.808 1.00 0.00 N ATOM 0 H ASN A 40 5.863 0.469 -5.029 1.00 0.00 H new ATOM 0 HA ASN A 40 6.694 -2.103 -5.916 1.00 0.00 H new ATOM 0 HB2 ASN A 40 8.002 0.535 -5.336 1.00 0.00 H new ATOM 0 HB3 ASN A 40 9.025 -0.885 -5.440 1.00 0.00 H new ATOM 0 HD21 ASN A 40 8.519 0.849 -8.822 1.00 0.00 H new ATOM 0 HD22 ASN A 40 8.866 1.481 -7.209 1.00 0.00 H new ATOM 610 N ILE A 41 7.223 -1.254 -2.788 1.00 0.00 N ATOM 611 CA ILE A 41 7.614 -1.760 -1.483 1.00 0.00 C ATOM 612 C ILE A 41 6.735 -2.920 -1.048 1.00 0.00 C ATOM 613 O ILE A 41 7.234 -3.872 -0.470 1.00 0.00 O ATOM 614 CB ILE A 41 7.633 -0.653 -0.406 1.00 0.00 C ATOM 615 CG1 ILE A 41 8.865 0.227 -0.606 1.00 0.00 C ATOM 616 CG2 ILE A 41 7.623 -1.236 1.003 1.00 0.00 C ATOM 617 CD1 ILE A 41 10.177 -0.530 -0.493 1.00 0.00 C ATOM 0 H ILE A 41 6.823 -0.316 -2.774 1.00 0.00 H new ATOM 0 HA ILE A 41 8.635 -2.128 -1.588 1.00 0.00 H new ATOM 0 HB ILE A 41 6.729 -0.053 -0.516 1.00 0.00 H new ATOM 0 HG12 ILE A 41 8.810 0.697 -1.588 1.00 0.00 H new ATOM 0 HG13 ILE A 41 8.853 1.028 0.133 1.00 0.00 H new ATOM 0 HG21 ILE A 41 7.637 -0.426 1.732 1.00 0.00 H new ATOM 0 HG22 ILE A 41 6.723 -1.835 1.143 1.00 0.00 H new ATOM 0 HG23 ILE A 41 8.502 -1.865 1.143 1.00 0.00 H new ATOM 0 HD11 ILE A 41 11.008 0.158 -0.646 1.00 0.00 H new ATOM 0 HD12 ILE A 41 10.254 -0.978 0.498 1.00 0.00 H new ATOM 0 HD13 ILE A 41 10.211 -1.314 -1.249 1.00 0.00 H new ATOM 629 N LEU A 42 5.434 -2.864 -1.323 1.00 0.00 N ATOM 630 CA LEU A 42 4.584 -4.019 -1.032 1.00 0.00 C ATOM 631 C LEU A 42 5.095 -5.224 -1.807 1.00 0.00 C ATOM 632 O LEU A 42 5.221 -6.311 -1.259 1.00 0.00 O ATOM 633 CB LEU A 42 3.105 -3.800 -1.390 1.00 0.00 C ATOM 634 CG LEU A 42 2.304 -2.802 -0.538 1.00 0.00 C ATOM 635 CD1 LEU A 42 1.013 -3.440 -0.093 1.00 0.00 C ATOM 636 CD2 LEU A 42 3.093 -2.323 0.667 1.00 0.00 C ATOM 0 H LEU A 42 4.956 -2.061 -1.733 1.00 0.00 H new ATOM 0 HA LEU A 42 4.636 -4.179 0.045 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.056 -3.470 -2.428 1.00 0.00 H new ATOM 0 HB3 LEU A 42 2.601 -4.765 -1.339 1.00 0.00 H new ATOM 0 HG LEU A 42 2.091 -1.929 -1.155 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.446 -2.731 0.511 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.426 -3.722 -0.967 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.232 -4.328 0.500 1.00 0.00 H new ATOM 0 HD21 LEU A 42 2.490 -1.620 1.241 1.00 0.00 H new ATOM 0 HD22 LEU A 42 3.352 -3.176 1.295 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.005 -1.829 0.332 1.00 0.00 H new ATOM 648 N ARG A 43 5.403 -5.007 -3.082 1.00 0.00 N ATOM 649 CA ARG A 43 5.973 -6.044 -3.939 1.00 0.00 C ATOM 650 C ARG A 43 7.234 -6.617 -3.286 1.00 0.00 C ATOM 651 O ARG A 43 7.445 -7.831 -3.270 1.00 0.00 O ATOM 652 CB ARG A 43 6.272 -5.449 -5.329 1.00 0.00 C ATOM 653 CG ARG A 43 6.590 -6.468 -6.423 1.00 0.00 C ATOM 654 CD ARG A 43 8.069 -6.794 -6.520 1.00 0.00 C ATOM 655 NE ARG A 43 8.435 -7.985 -5.751 1.00 0.00 N ATOM 656 CZ ARG A 43 9.492 -8.754 -6.012 1.00 0.00 C ATOM 657 NH1 ARG A 43 10.298 -8.469 -7.030 1.00 0.00 N ATOM 658 NH2 ARG A 43 9.743 -9.806 -5.244 1.00 0.00 N ATOM 0 H ARG A 43 5.266 -4.111 -3.550 1.00 0.00 H new ATOM 0 HA ARG A 43 5.263 -6.861 -4.065 1.00 0.00 H new ATOM 0 HB2 ARG A 43 5.412 -4.858 -5.645 1.00 0.00 H new ATOM 0 HB3 ARG A 43 7.114 -4.763 -5.239 1.00 0.00 H new ATOM 0 HG2 ARG A 43 6.034 -7.385 -6.230 1.00 0.00 H new ATOM 0 HG3 ARG A 43 6.245 -6.082 -7.382 1.00 0.00 H new ATOM 0 HD2 ARG A 43 8.336 -6.945 -7.566 1.00 0.00 H new ATOM 0 HD3 ARG A 43 8.649 -5.943 -6.163 1.00 0.00 H new ATOM 0 HE ARG A 43 7.841 -8.244 -4.963 1.00 0.00 H new ATOM 0 HH11 ARG A 43 10.110 -7.657 -7.618 1.00 0.00 H new ATOM 0 HH12 ARG A 43 11.105 -9.062 -7.223 1.00 0.00 H new ATOM 0 HH21 ARG A 43 9.129 -10.023 -4.459 1.00 0.00 H new ATOM 0 HH22 ARG A 43 10.550 -10.398 -5.438 1.00 0.00 H new ATOM 672 N GLU A 44 8.047 -5.731 -2.726 1.00 0.00 N ATOM 673 CA GLU A 44 9.274 -6.118 -2.032 1.00 0.00 C ATOM 674 C GLU A 44 8.966 -6.845 -0.720 1.00 0.00 C ATOM 675 O GLU A 44 9.604 -7.841 -0.379 1.00 0.00 O ATOM 676 CB GLU A 44 10.105 -4.867 -1.713 1.00 0.00 C ATOM 677 CG GLU A 44 10.568 -4.087 -2.930 1.00 0.00 C ATOM 678 CD GLU A 44 11.666 -4.782 -3.703 1.00 0.00 C ATOM 679 OE1 GLU A 44 12.834 -4.713 -3.269 1.00 0.00 O ATOM 680 OE2 GLU A 44 11.373 -5.374 -4.761 1.00 0.00 O ATOM 0 H GLU A 44 7.877 -4.725 -2.738 1.00 0.00 H new ATOM 0 HA GLU A 44 9.829 -6.790 -2.687 1.00 0.00 H new ATOM 0 HB2 GLU A 44 9.514 -4.207 -1.078 1.00 0.00 H new ATOM 0 HB3 GLU A 44 10.980 -5.166 -1.135 1.00 0.00 H new ATOM 0 HG2 GLU A 44 9.718 -3.920 -3.591 1.00 0.00 H new ATOM 0 HG3 GLU A 44 10.922 -3.106 -2.612 1.00 0.00 H new ATOM 687 N PHE A 45 7.970 -6.343 -0.006 1.00 0.00 N ATOM 688 CA PHE A 45 7.722 -6.727 1.378 1.00 0.00 C ATOM 689 C PHE A 45 6.617 -7.766 1.508 1.00 0.00 C ATOM 690 O PHE A 45 6.865 -8.952 1.719 1.00 0.00 O ATOM 691 CB PHE A 45 7.298 -5.484 2.172 1.00 0.00 C ATOM 692 CG PHE A 45 7.707 -5.503 3.615 1.00 0.00 C ATOM 693 CD1 PHE A 45 9.016 -5.243 3.985 1.00 0.00 C ATOM 694 CD2 PHE A 45 6.775 -5.781 4.604 1.00 0.00 C ATOM 695 CE1 PHE A 45 9.388 -5.262 5.316 1.00 0.00 C ATOM 696 CE2 PHE A 45 7.143 -5.801 5.934 1.00 0.00 C ATOM 697 CZ PHE A 45 8.451 -5.542 6.291 1.00 0.00 C ATOM 0 H PHE A 45 7.309 -5.656 -0.369 1.00 0.00 H new ATOM 0 HA PHE A 45 8.645 -7.161 1.763 1.00 0.00 H new ATOM 0 HB2 PHE A 45 7.725 -4.601 1.697 1.00 0.00 H new ATOM 0 HB3 PHE A 45 6.214 -5.383 2.115 1.00 0.00 H new ATOM 0 HD1 PHE A 45 9.753 -5.023 3.227 1.00 0.00 H new ATOM 0 HD2 PHE A 45 5.750 -5.984 4.330 1.00 0.00 H new ATOM 0 HE1 PHE A 45 10.412 -5.058 5.594 1.00 0.00 H new ATOM 0 HE2 PHE A 45 6.408 -6.019 6.695 1.00 0.00 H new ATOM 0 HZ PHE A 45 8.741 -5.558 7.331 1.00 0.00 H new ATOM 707 N VAL A 46 5.396 -7.288 1.354 1.00 0.00 N ATOM 708 CA VAL A 46 4.211 -8.002 1.763 1.00 0.00 C ATOM 709 C VAL A 46 3.538 -8.735 0.603 1.00 0.00 C ATOM 710 O VAL A 46 3.477 -8.243 -0.521 1.00 0.00 O ATOM 711 CB VAL A 46 3.232 -7.001 2.430 1.00 0.00 C ATOM 712 CG1 VAL A 46 3.420 -5.615 1.845 1.00 0.00 C ATOM 713 CG2 VAL A 46 1.784 -7.425 2.267 1.00 0.00 C ATOM 0 H VAL A 46 5.202 -6.379 0.934 1.00 0.00 H new ATOM 0 HA VAL A 46 4.503 -8.772 2.477 1.00 0.00 H new ATOM 0 HB VAL A 46 3.462 -6.989 3.495 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.727 -4.922 2.322 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.443 -5.282 2.019 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.225 -5.643 0.773 1.00 0.00 H new ATOM 0 HG21 VAL A 46 1.134 -6.695 2.750 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.539 -7.484 1.206 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.637 -8.402 2.728 1.00 0.00 H new ATOM 723 N SER A 47 3.031 -9.917 0.900 1.00 0.00 N ATOM 724 CA SER A 47 2.309 -10.709 -0.069 1.00 0.00 C ATOM 725 C SER A 47 0.858 -10.845 0.362 1.00 0.00 C ATOM 726 O SER A 47 0.493 -10.457 1.476 1.00 0.00 O ATOM 727 CB SER A 47 2.950 -12.083 -0.224 1.00 0.00 C ATOM 728 OG SER A 47 3.002 -12.785 1.013 1.00 0.00 O ATOM 0 H SER A 47 3.110 -10.352 1.819 1.00 0.00 H new ATOM 0 HA SER A 47 2.348 -10.207 -1.036 1.00 0.00 H new ATOM 0 HB2 SER A 47 2.385 -12.668 -0.950 1.00 0.00 H new ATOM 0 HB3 SER A 47 3.959 -11.971 -0.621 1.00 0.00 H new ATOM 0 HG SER A 47 3.417 -13.662 0.874 1.00 0.00 H new