USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 375 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 46 LYS NZ :NH3+ -118:sc= -0.349 (180deg=-1.17) USER MOD Set 1.2: A 47 ASN : amide:sc= 0 X(o=-0.35,f=-0.36) USER MOD Single : A 7 ASN : amide:sc= -0.0719 X(o=-0.072,f=-0.54) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.151) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.0762 X(o=-0.076,f=-0.031) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 ASN : amide:sc= 0.217 X(o=0.22,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= -0.13 (180deg=-0.13) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0507 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 7 3.396 10.062 5.626 1.00 0.00 N ATOM 84 CA ASN A 7 3.172 9.294 6.848 1.00 0.00 C ATOM 85 C ASN A 7 1.962 8.383 6.698 1.00 0.00 C ATOM 86 O ASN A 7 2.027 7.198 7.015 1.00 0.00 O ATOM 87 CB ASN A 7 2.977 10.241 8.039 1.00 0.00 C ATOM 88 CG ASN A 7 4.248 10.428 8.844 1.00 0.00 C ATOM 89 OD1 ASN A 7 4.956 9.466 9.141 1.00 0.00 O ATOM 90 ND2 ASN A 7 4.541 11.670 9.202 1.00 0.00 N ATOM 0 HA ASN A 7 4.049 8.673 7.029 1.00 0.00 H new ATOM 0 HB2 ASN A 7 2.634 11.210 7.677 1.00 0.00 H new ATOM 0 HB3 ASN A 7 2.194 9.848 8.688 1.00 0.00 H new ATOM 0 HD21 ASN A 7 5.383 11.859 9.746 1.00 0.00 H new ATOM 0 HD22 ASN A 7 3.925 12.437 8.933 1.00 0.00 H new ATOM 97 N SER A 8 0.864 8.941 6.199 1.00 0.00 N ATOM 98 CA SER A 8 -0.353 8.173 5.994 1.00 0.00 C ATOM 99 C SER A 8 -0.160 7.175 4.860 1.00 0.00 C ATOM 100 O SER A 8 -0.739 6.087 4.866 1.00 0.00 O ATOM 101 CB SER A 8 -1.526 9.104 5.678 1.00 0.00 C ATOM 102 OG SER A 8 -2.758 8.404 5.711 1.00 0.00 O ATOM 0 H SER A 8 0.795 9.922 5.930 1.00 0.00 H new ATOM 0 HA SER A 8 -0.577 7.628 6.911 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.550 9.921 6.399 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.385 9.551 4.694 1.00 0.00 H new ATOM 0 HG SER A 8 -3.491 9.022 5.507 1.00 0.00 H new ATOM 108 N LEU A 9 0.665 7.554 3.891 1.00 0.00 N ATOM 109 CA LEU A 9 0.954 6.704 2.745 1.00 0.00 C ATOM 110 C LEU A 9 1.792 5.499 3.167 1.00 0.00 C ATOM 111 O LEU A 9 1.529 4.368 2.758 1.00 0.00 O ATOM 112 CB LEU A 9 1.708 7.510 1.682 1.00 0.00 C ATOM 113 CG LEU A 9 1.891 6.817 0.328 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.431 7.800 -0.695 1.00 0.00 C ATOM 115 CD2 LEU A 9 2.817 5.619 0.453 1.00 0.00 C ATOM 0 H LEU A 9 1.148 8.452 3.878 1.00 0.00 H new ATOM 0 HA LEU A 9 0.012 6.345 2.331 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.178 8.448 1.520 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.692 7.764 2.075 1.00 0.00 H new ATOM 0 HG LEU A 9 0.918 6.459 -0.008 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.557 7.296 -1.653 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.731 8.627 -0.810 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.394 8.184 -0.358 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.931 5.144 -0.521 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.792 5.949 0.812 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.393 4.904 1.158 1.00 0.00 H new ATOM 127 N ALA A 10 2.815 5.761 3.978 1.00 0.00 N ATOM 128 CA ALA A 10 3.714 4.714 4.452 1.00 0.00 C ATOM 129 C ALA A 10 2.991 3.683 5.313 1.00 0.00 C ATOM 130 O ALA A 10 3.495 2.581 5.515 1.00 0.00 O ATOM 131 CB ALA A 10 4.868 5.330 5.228 1.00 0.00 C ATOM 0 H ALA A 10 3.042 6.694 4.321 1.00 0.00 H new ATOM 0 HA ALA A 10 4.101 4.192 3.577 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.534 4.541 5.578 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.421 6.010 4.580 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.478 5.881 6.084 1.00 0.00 H new ATOM 137 N GLN A 11 1.815 4.039 5.818 1.00 0.00 N ATOM 138 CA GLN A 11 1.039 3.136 6.651 1.00 0.00 C ATOM 139 C GLN A 11 0.277 2.137 5.796 1.00 0.00 C ATOM 140 O GLN A 11 0.238 0.950 6.105 1.00 0.00 O ATOM 141 CB GLN A 11 0.078 3.925 7.536 1.00 0.00 C ATOM 142 CG GLN A 11 -0.927 3.043 8.242 1.00 0.00 C ATOM 143 CD GLN A 11 -1.955 3.831 9.024 1.00 0.00 C ATOM 144 OE1 GLN A 11 -2.807 4.510 8.450 1.00 0.00 O ATOM 145 NE2 GLN A 11 -1.882 3.746 10.347 1.00 0.00 N ATOM 0 H GLN A 11 1.380 4.949 5.663 1.00 0.00 H new ATOM 0 HA GLN A 11 1.726 2.582 7.291 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.649 4.483 8.278 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.452 4.657 6.926 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.436 2.420 7.506 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.400 2.370 8.919 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.160 3.172 10.782 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.548 4.255 10.928 1.00 0.00 H new ATOM 154 N ALA A 12 -0.318 2.615 4.711 1.00 0.00 N ATOM 155 CA ALA A 12 -1.057 1.738 3.816 1.00 0.00 C ATOM 156 C ALA A 12 -0.198 0.542 3.445 1.00 0.00 C ATOM 157 O ALA A 12 -0.681 -0.584 3.339 1.00 0.00 O ATOM 158 CB ALA A 12 -1.470 2.493 2.572 1.00 0.00 C ATOM 0 H ALA A 12 -0.303 3.596 4.432 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.955 1.385 4.323 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.022 1.827 1.909 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.104 3.335 2.851 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.582 2.862 2.058 1.00 0.00 H new ATOM 164 N LYS A 13 1.092 0.807 3.276 1.00 0.00 N ATOM 165 CA LYS A 13 2.055 -0.234 2.946 1.00 0.00 C ATOM 166 C LYS A 13 2.576 -0.874 4.223 1.00 0.00 C ATOM 167 O LYS A 13 2.421 -2.069 4.423 1.00 0.00 O ATOM 168 CB LYS A 13 3.215 0.328 2.126 1.00 0.00 C ATOM 169 CG LYS A 13 3.476 1.802 2.353 1.00 0.00 C ATOM 170 CD LYS A 13 4.861 2.196 1.868 1.00 0.00 C ATOM 171 CE LYS A 13 4.829 3.481 1.057 1.00 0.00 C ATOM 172 NZ LYS A 13 6.071 3.667 0.258 1.00 0.00 N ATOM 0 H LYS A 13 1.496 1.740 3.363 1.00 0.00 H new ATOM 0 HA LYS A 13 1.552 -0.989 2.342 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.119 -0.231 2.365 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.010 0.165 1.068 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.723 2.392 1.830 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.380 2.032 3.414 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.524 2.323 2.724 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.276 1.392 1.260 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.967 3.467 0.390 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.699 4.330 1.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.118 4.647 -0.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.900 3.471 0.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.064 3.014 -0.551 1.00 0.00 H new ATOM 186 N GLU A 14 3.169 -0.066 5.101 1.00 0.00 N ATOM 187 CA GLU A 14 3.676 -0.568 6.375 1.00 0.00 C ATOM 188 C GLU A 14 2.646 -1.501 6.997 1.00 0.00 C ATOM 189 O GLU A 14 2.983 -2.509 7.616 1.00 0.00 O ATOM 190 CB GLU A 14 3.977 0.592 7.328 1.00 0.00 C ATOM 191 CG GLU A 14 5.354 1.203 7.127 1.00 0.00 C ATOM 192 CD GLU A 14 5.647 2.317 8.113 1.00 0.00 C ATOM 193 OE1 GLU A 14 4.753 3.158 8.341 1.00 0.00 O ATOM 194 OE2 GLU A 14 6.771 2.346 8.658 1.00 0.00 O ATOM 0 H GLU A 14 3.309 0.934 4.954 1.00 0.00 H new ATOM 0 HA GLU A 14 4.602 -1.115 6.198 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.222 1.367 7.194 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.892 0.238 8.356 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.111 0.425 7.228 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.430 1.592 6.112 1.00 0.00 H new ATOM 201 N ALA A 15 1.380 -1.149 6.800 1.00 0.00 N ATOM 202 CA ALA A 15 0.269 -1.947 7.313 1.00 0.00 C ATOM 203 C ALA A 15 -0.048 -3.110 6.371 1.00 0.00 C ATOM 204 O ALA A 15 -0.263 -4.240 6.812 1.00 0.00 O ATOM 205 CB ALA A 15 -0.961 -1.075 7.513 1.00 0.00 C ATOM 0 H ALA A 15 1.096 -0.314 6.287 1.00 0.00 H new ATOM 0 HA ALA A 15 0.564 -2.362 8.277 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.780 -1.684 7.896 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.733 -0.283 8.227 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.252 -0.632 6.560 1.00 0.00 H new ATOM 211 N ALA A 16 -0.057 -2.825 5.070 1.00 0.00 N ATOM 212 CA ALA A 16 -0.328 -3.847 4.060 1.00 0.00 C ATOM 213 C ALA A 16 0.820 -4.847 4.000 1.00 0.00 C ATOM 214 O ALA A 16 0.648 -5.998 3.601 1.00 0.00 O ATOM 215 CB ALA A 16 -0.541 -3.202 2.695 1.00 0.00 C ATOM 0 H ALA A 16 0.120 -1.895 4.690 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.239 -4.378 4.338 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.742 -3.976 1.954 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.388 -2.518 2.744 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.355 -2.650 2.410 1.00 0.00 H new ATOM 221 N ILE A 17 1.991 -4.380 4.407 1.00 0.00 N ATOM 222 CA ILE A 17 3.197 -5.183 4.425 1.00 0.00 C ATOM 223 C ILE A 17 3.128 -6.212 5.547 1.00 0.00 C ATOM 224 O ILE A 17 3.624 -7.330 5.415 1.00 0.00 O ATOM 225 CB ILE A 17 4.430 -4.271 4.607 1.00 0.00 C ATOM 226 CG1 ILE A 17 4.668 -3.444 3.341 1.00 0.00 C ATOM 227 CG2 ILE A 17 5.667 -5.076 4.955 1.00 0.00 C ATOM 228 CD1 ILE A 17 5.603 -2.274 3.549 1.00 0.00 C ATOM 0 H ILE A 17 2.128 -3.424 4.736 1.00 0.00 H new ATOM 0 HA ILE A 17 3.286 -5.712 3.476 1.00 0.00 H new ATOM 0 HB ILE A 17 4.229 -3.595 5.439 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.077 -4.092 2.566 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.711 -3.073 2.974 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.516 -4.404 5.076 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.498 -5.619 5.885 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.877 -5.785 4.154 1.00 0.00 H new ATOM 0 HD11 ILE A 17 5.725 -1.734 2.610 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.186 -1.604 4.301 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.573 -2.639 3.886 1.00 0.00 H new ATOM 240 N LYS A 18 2.492 -5.824 6.647 1.00 0.00 N ATOM 241 CA LYS A 18 2.333 -6.707 7.792 1.00 0.00 C ATOM 242 C LYS A 18 1.477 -7.908 7.415 1.00 0.00 C ATOM 243 O LYS A 18 1.658 -9.006 7.943 1.00 0.00 O ATOM 244 CB LYS A 18 1.699 -5.944 8.957 1.00 0.00 C ATOM 245 CG LYS A 18 2.528 -5.981 10.231 1.00 0.00 C ATOM 246 CD LYS A 18 1.871 -5.185 11.346 1.00 0.00 C ATOM 247 CE LYS A 18 2.466 -5.529 12.701 1.00 0.00 C ATOM 248 NZ LYS A 18 2.152 -4.498 13.721 1.00 0.00 N ATOM 0 H LYS A 18 2.078 -4.900 6.768 1.00 0.00 H new ATOM 0 HA LYS A 18 3.315 -7.065 8.101 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.548 -4.906 8.661 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.714 -6.363 9.162 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.661 -7.015 10.550 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.521 -5.579 10.032 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.993 -4.119 11.154 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.800 -5.387 11.356 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.083 -6.495 13.031 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.547 -5.630 12.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.576 -4.770 14.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.539 -3.581 13.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.121 -4.419 13.829 1.00 0.00 H new ATOM 262 N GLU A 19 0.550 -7.694 6.489 1.00 0.00 N ATOM 263 CA GLU A 19 -0.324 -8.763 6.028 1.00 0.00 C ATOM 264 C GLU A 19 0.432 -9.690 5.090 1.00 0.00 C ATOM 265 O GLU A 19 0.293 -10.911 5.160 1.00 0.00 O ATOM 266 CB GLU A 19 -1.552 -8.183 5.322 1.00 0.00 C ATOM 267 CG GLU A 19 -2.837 -8.322 6.123 1.00 0.00 C ATOM 268 CD GLU A 19 -2.979 -7.251 7.187 1.00 0.00 C ATOM 269 OE1 GLU A 19 -2.052 -7.108 8.013 1.00 0.00 O ATOM 270 OE2 GLU A 19 -4.016 -6.555 7.193 1.00 0.00 O ATOM 0 H GLU A 19 0.385 -6.791 6.044 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.660 -9.335 6.893 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.376 -7.128 5.113 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.677 -8.681 4.361 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.690 -8.272 5.446 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.862 -9.304 6.595 1.00 0.00 H new ATOM 277 N LEU A 20 1.242 -9.101 4.218 1.00 0.00 N ATOM 278 CA LEU A 20 2.029 -9.877 3.275 1.00 0.00 C ATOM 279 C LEU A 20 2.947 -10.839 4.015 1.00 0.00 C ATOM 280 O LEU A 20 3.203 -11.951 3.555 1.00 0.00 O ATOM 281 CB LEU A 20 2.847 -8.958 2.375 1.00 0.00 C ATOM 282 CG LEU A 20 2.853 -9.365 0.903 1.00 0.00 C ATOM 283 CD1 LEU A 20 2.245 -8.267 0.043 1.00 0.00 C ATOM 284 CD2 LEU A 20 4.264 -9.695 0.446 1.00 0.00 C ATOM 0 H LEU A 20 1.369 -8.091 4.147 1.00 0.00 H new ATOM 0 HA LEU A 20 1.345 -10.454 2.652 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.455 -7.944 2.458 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.875 -8.934 2.738 1.00 0.00 H new ATOM 0 HG LEU A 20 2.243 -10.261 0.789 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.258 -8.575 -1.003 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.216 -8.087 0.356 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.825 -7.351 0.159 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.248 -9.983 -0.605 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.902 -8.820 0.573 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.656 -10.519 1.042 1.00 0.00 H new ATOM 296 N LYS A 21 3.427 -10.406 5.178 1.00 0.00 N ATOM 297 CA LYS A 21 4.300 -11.237 5.993 1.00 0.00 C ATOM 298 C LYS A 21 3.465 -12.232 6.784 1.00 0.00 C ATOM 299 O LYS A 21 3.864 -13.380 6.979 1.00 0.00 O ATOM 300 CB LYS A 21 5.143 -10.377 6.940 1.00 0.00 C ATOM 301 CG LYS A 21 4.325 -9.631 7.980 1.00 0.00 C ATOM 302 CD LYS A 21 5.202 -9.092 9.100 1.00 0.00 C ATOM 303 CE LYS A 21 4.682 -9.508 10.467 1.00 0.00 C ATOM 304 NZ LYS A 21 5.648 -9.187 11.552 1.00 0.00 N ATOM 0 H LYS A 21 3.226 -9.488 5.574 1.00 0.00 H new ATOM 0 HA LYS A 21 4.980 -11.780 5.337 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.866 -11.015 7.449 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.711 -9.656 6.352 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.794 -8.807 7.504 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.570 -10.298 8.397 1.00 0.00 H new ATOM 0 HD2 LYS A 21 6.222 -9.456 8.972 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.242 -8.004 9.041 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.736 -9.004 10.664 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.479 -10.579 10.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.255 -9.487 12.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.543 -9.688 11.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.822 -8.162 11.569 1.00 0.00 H new ATOM 318 N GLN A 22 2.290 -11.786 7.220 1.00 0.00 N ATOM 319 CA GLN A 22 1.383 -12.643 7.970 1.00 0.00 C ATOM 320 C GLN A 22 0.810 -13.722 7.055 1.00 0.00 C ATOM 321 O GLN A 22 0.488 -14.824 7.498 1.00 0.00 O ATOM 322 CB GLN A 22 0.252 -11.815 8.586 1.00 0.00 C ATOM 323 CG GLN A 22 0.283 -11.782 10.106 1.00 0.00 C ATOM 324 CD GLN A 22 0.460 -10.380 10.657 1.00 0.00 C ATOM 325 OE1 GLN A 22 -0.339 -9.485 10.378 1.00 0.00 O ATOM 326 NE2 GLN A 22 1.512 -10.181 11.442 1.00 0.00 N ATOM 0 H GLN A 22 1.946 -10.838 7.066 1.00 0.00 H new ATOM 0 HA GLN A 22 1.939 -13.121 8.776 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.311 -10.795 8.207 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -0.705 -12.221 8.259 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.643 -12.206 10.494 1.00 0.00 H new ATOM 0 HG3 GLN A 22 1.097 -12.414 10.463 1.00 0.00 H new ATOM 0 HE21 GLN A 22 2.148 -10.951 11.647 1.00 0.00 H new ATOM 0 HE22 GLN A 22 1.684 -9.258 11.840 1.00 0.00 H new ATOM 335 N TYR A 23 0.697 -13.392 5.771 1.00 0.00 N ATOM 336 CA TYR A 23 0.178 -14.324 4.778 1.00 0.00 C ATOM 337 C TYR A 23 1.279 -15.258 4.294 1.00 0.00 C ATOM 338 O TYR A 23 1.071 -16.463 4.150 1.00 0.00 O ATOM 339 CB TYR A 23 -0.404 -13.561 3.587 1.00 0.00 C ATOM 340 CG TYR A 23 -1.883 -13.291 3.701 1.00 0.00 C ATOM 341 CD1 TYR A 23 -2.808 -14.307 3.512 1.00 0.00 C ATOM 342 CD2 TYR A 23 -2.355 -12.018 3.992 1.00 0.00 C ATOM 343 CE1 TYR A 23 -4.163 -14.064 3.610 1.00 0.00 C ATOM 344 CE2 TYR A 23 -3.707 -11.767 4.093 1.00 0.00 C ATOM 345 CZ TYR A 23 -4.608 -12.792 3.901 1.00 0.00 C ATOM 346 OH TYR A 23 -5.958 -12.545 4.000 1.00 0.00 O ATOM 0 H TYR A 23 0.960 -12.481 5.394 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.609 -14.915 5.246 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.122 -12.612 3.483 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.217 -14.130 2.676 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.462 -15.305 3.284 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.652 -11.212 4.142 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.871 -14.866 3.460 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -4.058 -10.772 4.322 1.00 0.00 H new ATOM 0 HH TYR A 23 -6.103 -11.599 4.211 1.00 0.00 H new ATOM 356 N GLY A 24 2.452 -14.689 4.043 1.00 0.00 N ATOM 357 CA GLY A 24 3.575 -15.479 3.576 1.00 0.00 C ATOM 358 C GLY A 24 3.859 -15.291 2.096 1.00 0.00 C ATOM 359 O GLY A 24 4.762 -15.925 1.552 1.00 0.00 O ATOM 0 H GLY A 24 2.645 -13.694 4.155 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.463 -15.211 4.148 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.377 -16.533 3.771 1.00 0.00 H new ATOM 363 N ILE A 25 3.093 -14.421 1.435 1.00 0.00 N ATOM 364 CA ILE A 25 3.290 -14.171 0.003 1.00 0.00 C ATOM 365 C ILE A 25 4.766 -13.891 -0.303 1.00 0.00 C ATOM 366 O ILE A 25 5.580 -13.769 0.612 1.00 0.00 O ATOM 367 CB ILE A 25 2.419 -13.003 -0.539 1.00 0.00 C ATOM 368 CG1 ILE A 25 1.357 -12.562 0.477 1.00 0.00 C ATOM 369 CG2 ILE A 25 1.749 -13.421 -1.841 1.00 0.00 C ATOM 370 CD1 ILE A 25 0.397 -11.523 -0.065 1.00 0.00 C ATOM 0 H ILE A 25 2.339 -13.883 1.861 1.00 0.00 H new ATOM 0 HA ILE A 25 2.971 -15.080 -0.507 1.00 0.00 H new ATOM 0 HB ILE A 25 3.077 -12.153 -0.718 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.790 -13.435 0.800 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.855 -12.160 1.360 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.140 -12.599 -2.217 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.511 -13.674 -2.578 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.116 -14.290 -1.662 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.326 -11.258 0.707 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.953 -10.634 -0.362 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.128 -11.929 -0.930 1.00 0.00 H new ATOM 382 N GLY A 26 5.113 -13.806 -1.589 1.00 0.00 N ATOM 383 CA GLY A 26 6.493 -13.561 -1.966 1.00 0.00 C ATOM 384 C GLY A 26 6.969 -12.168 -1.608 1.00 0.00 C ATOM 385 O GLY A 26 6.201 -11.208 -1.657 1.00 0.00 O ATOM 0 H GLY A 26 4.464 -13.902 -2.370 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.133 -14.294 -1.475 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.602 -13.711 -3.040 1.00 0.00 H new ATOM 389 N ASP A 27 8.247 -12.058 -1.254 1.00 0.00 N ATOM 390 CA ASP A 27 8.835 -10.773 -0.895 1.00 0.00 C ATOM 391 C ASP A 27 8.717 -9.786 -2.052 1.00 0.00 C ATOM 392 O ASP A 27 8.745 -8.570 -1.856 1.00 0.00 O ATOM 393 CB ASP A 27 10.304 -10.948 -0.504 1.00 0.00 C ATOM 394 CG ASP A 27 11.143 -11.502 -1.638 1.00 0.00 C ATOM 395 OD1 ASP A 27 11.535 -10.715 -2.525 1.00 0.00 O ATOM 396 OD2 ASP A 27 11.408 -12.722 -1.640 1.00 0.00 O ATOM 0 H ASP A 27 8.895 -12.845 -1.208 1.00 0.00 H new ATOM 0 HA ASP A 27 8.288 -10.375 -0.040 1.00 0.00 H new ATOM 0 HB2 ASP A 27 10.711 -9.986 -0.191 1.00 0.00 H new ATOM 0 HB3 ASP A 27 10.371 -11.617 0.354 1.00 0.00 H new ATOM 401 N TYR A 28 8.576 -10.319 -3.261 1.00 0.00 N ATOM 402 CA TYR A 28 8.439 -9.496 -4.458 1.00 0.00 C ATOM 403 C TYR A 28 7.402 -8.401 -4.255 1.00 0.00 C ATOM 404 O TYR A 28 7.595 -7.252 -4.650 1.00 0.00 O ATOM 405 CB TYR A 28 8.005 -10.368 -5.640 1.00 0.00 C ATOM 406 CG TYR A 28 8.607 -9.931 -6.954 1.00 0.00 C ATOM 407 CD1 TYR A 28 8.946 -8.603 -7.168 1.00 0.00 C ATOM 408 CD2 TYR A 28 8.836 -10.840 -7.979 1.00 0.00 C ATOM 409 CE1 TYR A 28 9.494 -8.189 -8.360 1.00 0.00 C ATOM 410 CE2 TYR A 28 9.387 -10.434 -9.178 1.00 0.00 C ATOM 411 CZ TYR A 28 9.714 -9.106 -9.365 1.00 0.00 C ATOM 412 OH TYR A 28 10.263 -8.696 -10.558 1.00 0.00 O ATOM 0 H TYR A 28 8.554 -11.323 -3.439 1.00 0.00 H new ATOM 0 HA TYR A 28 9.406 -9.036 -4.660 1.00 0.00 H new ATOM 0 HB2 TYR A 28 8.289 -11.402 -5.444 1.00 0.00 H new ATOM 0 HB3 TYR A 28 6.918 -10.345 -5.720 1.00 0.00 H new ATOM 0 HD1 TYR A 28 8.776 -7.880 -6.384 1.00 0.00 H new ATOM 0 HD2 TYR A 28 8.579 -11.879 -7.836 1.00 0.00 H new ATOM 0 HE1 TYR A 28 9.751 -7.150 -8.508 1.00 0.00 H new ATOM 0 HE2 TYR A 28 9.561 -11.152 -9.966 1.00 0.00 H new ATOM 0 HH TYR A 28 10.353 -9.465 -11.158 1.00 0.00 H new ATOM 422 N TYR A 29 6.285 -8.793 -3.669 1.00 0.00 N ATOM 423 CA TYR A 29 5.164 -7.890 -3.435 1.00 0.00 C ATOM 424 C TYR A 29 5.430 -6.896 -2.313 1.00 0.00 C ATOM 425 O TYR A 29 5.372 -5.691 -2.528 1.00 0.00 O ATOM 426 CB TYR A 29 3.919 -8.726 -3.163 1.00 0.00 C ATOM 427 CG TYR A 29 3.822 -9.891 -4.120 1.00 0.00 C ATOM 428 CD1 TYR A 29 4.253 -9.758 -5.439 1.00 0.00 C ATOM 429 CD2 TYR A 29 3.334 -11.121 -3.710 1.00 0.00 C ATOM 430 CE1 TYR A 29 4.195 -10.822 -6.316 1.00 0.00 C ATOM 431 CE2 TYR A 29 3.269 -12.190 -4.583 1.00 0.00 C ATOM 432 CZ TYR A 29 3.700 -12.035 -5.885 1.00 0.00 C ATOM 433 OH TYR A 29 3.640 -13.099 -6.756 1.00 0.00 O ATOM 0 H TYR A 29 6.126 -9.745 -3.341 1.00 0.00 H new ATOM 0 HA TYR A 29 5.015 -7.282 -4.327 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.943 -9.095 -2.138 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.031 -8.101 -3.256 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.638 -8.808 -5.780 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.999 -11.246 -2.691 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.535 -10.705 -7.334 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.883 -13.142 -4.248 1.00 0.00 H new ATOM 0 HH TYR A 29 3.268 -13.879 -6.294 1.00 0.00 H new ATOM 443 N ILE A 30 5.752 -7.371 -1.120 1.00 0.00 N ATOM 444 CA ILE A 30 6.047 -6.450 -0.021 1.00 0.00 C ATOM 445 C ILE A 30 6.947 -5.325 -0.541 1.00 0.00 C ATOM 446 O ILE A 30 6.877 -4.181 -0.086 1.00 0.00 O ATOM 447 CB ILE A 30 6.721 -7.177 1.157 1.00 0.00 C ATOM 448 CG1 ILE A 30 7.025 -6.214 2.311 1.00 0.00 C ATOM 449 CG2 ILE A 30 7.974 -7.879 0.681 1.00 0.00 C ATOM 450 CD1 ILE A 30 8.180 -5.271 2.048 1.00 0.00 C ATOM 0 H ILE A 30 5.816 -8.362 -0.886 1.00 0.00 H new ATOM 0 HA ILE A 30 5.110 -6.033 0.349 1.00 0.00 H new ATOM 0 HB ILE A 30 6.028 -7.926 1.542 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.132 -5.626 2.523 1.00 0.00 H new ATOM 0 HG13 ILE A 30 7.243 -6.796 3.206 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.445 -8.391 1.520 1.00 0.00 H new ATOM 0 HG22 ILE A 30 7.714 -8.606 -0.088 1.00 0.00 H new ATOM 0 HG23 ILE A 30 8.667 -7.146 0.268 1.00 0.00 H new ATOM 0 HD11 ILE A 30 8.327 -4.625 2.914 1.00 0.00 H new ATOM 0 HD12 ILE A 30 9.087 -5.848 1.867 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.959 -4.660 1.173 1.00 0.00 H new ATOM 462 N LYS A 31 7.767 -5.670 -1.534 1.00 0.00 N ATOM 463 CA LYS A 31 8.668 -4.722 -2.170 1.00 0.00 C ATOM 464 C LYS A 31 7.954 -3.947 -3.272 1.00 0.00 C ATOM 465 O LYS A 31 8.031 -2.720 -3.329 1.00 0.00 O ATOM 466 CB LYS A 31 9.858 -5.461 -2.767 1.00 0.00 C ATOM 467 CG LYS A 31 10.758 -6.112 -1.729 1.00 0.00 C ATOM 468 CD LYS A 31 11.454 -5.073 -0.862 1.00 0.00 C ATOM 469 CE LYS A 31 11.414 -5.456 0.608 1.00 0.00 C ATOM 470 NZ LYS A 31 12.674 -6.121 1.044 1.00 0.00 N ATOM 0 H LYS A 31 7.822 -6.614 -1.916 1.00 0.00 H new ATOM 0 HA LYS A 31 9.011 -4.018 -1.412 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.492 -6.228 -3.450 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.448 -4.762 -3.359 1.00 0.00 H new ATOM 0 HG2 LYS A 31 10.167 -6.776 -1.099 1.00 0.00 H new ATOM 0 HG3 LYS A 31 11.505 -6.729 -2.229 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.490 -4.965 -1.183 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.975 -4.103 -0.999 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.247 -4.564 1.211 1.00 0.00 H new ATOM 0 HE3 LYS A 31 10.571 -6.123 0.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.606 -6.366 2.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 12.821 -6.986 0.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 13.476 -5.475 0.898 1.00 0.00 H new ATOM 484 N LEU A 32 7.253 -4.670 -4.148 1.00 0.00 N ATOM 485 CA LEU A 32 6.525 -4.040 -5.243 1.00 0.00 C ATOM 486 C LEU A 32 5.576 -2.955 -4.704 1.00 0.00 C ATOM 487 O LEU A 32 5.134 -2.076 -5.443 1.00 0.00 O ATOM 488 CB LEU A 32 5.793 -5.118 -6.081 1.00 0.00 C ATOM 489 CG LEU A 32 4.276 -5.172 -5.946 1.00 0.00 C ATOM 490 CD1 LEU A 32 3.915 -5.167 -4.486 1.00 0.00 C ATOM 491 CD2 LEU A 32 3.626 -4.009 -6.679 1.00 0.00 C ATOM 0 H LEU A 32 7.176 -5.687 -4.118 1.00 0.00 H new ATOM 0 HA LEU A 32 7.226 -3.537 -5.909 1.00 0.00 H new ATOM 0 HB2 LEU A 32 6.036 -4.957 -7.131 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.195 -6.094 -5.807 1.00 0.00 H new ATOM 0 HG LEU A 32 3.902 -6.088 -6.402 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.831 -5.205 -4.379 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.359 -6.035 -3.999 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.293 -4.257 -4.021 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.543 -4.069 -6.569 1.00 0.00 H new ATOM 0 HD22 LEU A 32 3.982 -3.069 -6.258 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.886 -4.055 -7.737 1.00 0.00 H new ATOM 503 N ILE A 33 5.292 -3.027 -3.400 1.00 0.00 N ATOM 504 CA ILE A 33 4.425 -2.066 -2.730 1.00 0.00 C ATOM 505 C ILE A 33 5.183 -0.771 -2.461 1.00 0.00 C ATOM 506 O ILE A 33 4.768 0.306 -2.888 1.00 0.00 O ATOM 507 CB ILE A 33 3.897 -2.657 -1.396 1.00 0.00 C ATOM 508 CG1 ILE A 33 2.717 -3.594 -1.679 1.00 0.00 C ATOM 509 CG2 ILE A 33 3.508 -1.558 -0.406 1.00 0.00 C ATOM 510 CD1 ILE A 33 1.878 -3.940 -0.463 1.00 0.00 C ATOM 0 H ILE A 33 5.658 -3.753 -2.784 1.00 0.00 H new ATOM 0 HA ILE A 33 3.577 -1.851 -3.380 1.00 0.00 H new ATOM 0 HB ILE A 33 4.699 -3.230 -0.930 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.074 -3.131 -2.428 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.100 -4.517 -2.114 1.00 0.00 H new ATOM 0 HG21 ILE A 33 3.143 -2.011 0.516 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.379 -0.941 -0.187 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.724 -0.938 -0.840 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.067 -4.606 -0.758 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.502 -4.435 0.281 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.461 -3.027 -0.037 1.00 0.00 H new ATOM 522 N ASN A 34 6.296 -0.887 -1.746 1.00 0.00 N ATOM 523 CA ASN A 34 7.116 0.271 -1.411 1.00 0.00 C ATOM 524 C ASN A 34 7.458 1.094 -2.655 1.00 0.00 C ATOM 525 O ASN A 34 7.764 2.282 -2.556 1.00 0.00 O ATOM 526 CB ASN A 34 8.400 -0.181 -0.715 1.00 0.00 C ATOM 527 CG ASN A 34 8.770 0.712 0.453 1.00 0.00 C ATOM 528 OD1 ASN A 34 8.453 0.412 1.604 1.00 0.00 O ATOM 529 ND2 ASN A 34 9.443 1.819 0.161 1.00 0.00 N ATOM 0 H ASN A 34 6.652 -1.773 -1.387 1.00 0.00 H new ATOM 0 HA ASN A 34 6.541 0.905 -0.736 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.277 -1.205 -0.361 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.217 -0.189 -1.436 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.718 2.460 0.905 1.00 0.00 H new ATOM 0 HD22 ASN A 34 9.685 2.028 -0.808 1.00 0.00 H new ATOM 536 N ASN A 35 7.415 0.455 -3.822 1.00 0.00 N ATOM 537 CA ASN A 35 7.732 1.131 -5.077 1.00 0.00 C ATOM 538 C ASN A 35 6.640 2.123 -5.474 1.00 0.00 C ATOM 539 O ASN A 35 6.908 3.106 -6.166 1.00 0.00 O ATOM 540 CB ASN A 35 7.932 0.104 -6.193 1.00 0.00 C ATOM 541 CG ASN A 35 9.043 0.498 -7.148 1.00 0.00 C ATOM 542 OD1 ASN A 35 10.052 -0.197 -7.264 1.00 0.00 O ATOM 543 ND2 ASN A 35 8.861 1.619 -7.837 1.00 0.00 N ATOM 0 H ASN A 35 7.164 -0.528 -3.924 1.00 0.00 H new ATOM 0 HA ASN A 35 8.656 1.690 -4.927 1.00 0.00 H new ATOM 0 HB2 ASN A 35 8.162 -0.867 -5.753 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.002 -0.010 -6.749 1.00 0.00 H new ATOM 0 HD21 ASN A 35 9.574 1.935 -8.494 1.00 0.00 H new ATOM 0 HD22 ASN A 35 8.008 2.164 -7.709 1.00 0.00 H new ATOM 550 N ALA A 36 5.409 1.859 -5.044 1.00 0.00 N ATOM 551 CA ALA A 36 4.284 2.733 -5.368 1.00 0.00 C ATOM 552 C ALA A 36 4.568 4.180 -4.981 1.00 0.00 C ATOM 553 O ALA A 36 5.305 4.450 -4.034 1.00 0.00 O ATOM 554 CB ALA A 36 3.015 2.242 -4.689 1.00 0.00 C ATOM 0 H ALA A 36 5.165 1.050 -4.472 1.00 0.00 H new ATOM 0 HA ALA A 36 4.141 2.700 -6.448 1.00 0.00 H new ATOM 0 HB1 ALA A 36 2.187 2.905 -4.941 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.788 1.232 -5.030 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.159 2.237 -3.609 1.00 0.00 H new ATOM 560 N LYS A 37 3.974 5.105 -5.728 1.00 0.00 N ATOM 561 CA LYS A 37 4.155 6.528 -5.474 1.00 0.00 C ATOM 562 C LYS A 37 2.996 7.079 -4.651 1.00 0.00 C ATOM 563 O LYS A 37 3.180 7.943 -3.794 1.00 0.00 O ATOM 564 CB LYS A 37 4.269 7.291 -6.794 1.00 0.00 C ATOM 565 CG LYS A 37 5.128 6.590 -7.834 1.00 0.00 C ATOM 566 CD LYS A 37 4.291 5.710 -8.751 1.00 0.00 C ATOM 567 CE LYS A 37 4.649 4.240 -8.594 1.00 0.00 C ATOM 568 NZ LYS A 37 3.486 3.353 -8.874 1.00 0.00 N ATOM 0 H LYS A 37 3.362 4.893 -6.516 1.00 0.00 H new ATOM 0 HA LYS A 37 5.077 6.660 -4.907 1.00 0.00 H new ATOM 0 HB2 LYS A 37 3.270 7.442 -7.203 1.00 0.00 H new ATOM 0 HB3 LYS A 37 4.686 8.279 -6.597 1.00 0.00 H new ATOM 0 HG2 LYS A 37 5.660 7.333 -8.428 1.00 0.00 H new ATOM 0 HG3 LYS A 37 5.882 5.982 -7.334 1.00 0.00 H new ATOM 0 HD2 LYS A 37 3.234 5.854 -8.529 1.00 0.00 H new ATOM 0 HD3 LYS A 37 4.443 6.014 -9.787 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.467 3.991 -9.270 1.00 0.00 H new ATOM 0 HE3 LYS A 37 5.008 4.060 -7.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 3.771 2.360 -8.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 2.714 3.573 -8.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 3.159 3.506 -9.849 1.00 0.00 H new ATOM 582 N THR A 38 1.801 6.558 -4.910 1.00 0.00 N ATOM 583 CA THR A 38 0.605 6.977 -4.189 1.00 0.00 C ATOM 584 C THR A 38 0.355 6.033 -3.018 1.00 0.00 C ATOM 585 O THR A 38 1.288 5.401 -2.524 1.00 0.00 O ATOM 586 CB THR A 38 -0.601 6.995 -5.133 1.00 0.00 C ATOM 587 OG1 THR A 38 -1.044 5.678 -5.406 1.00 0.00 O ATOM 588 CG2 THR A 38 -0.315 7.668 -6.458 1.00 0.00 C ATOM 0 H THR A 38 1.635 5.842 -5.617 1.00 0.00 H new ATOM 0 HA THR A 38 0.753 7.985 -3.803 1.00 0.00 H new ATOM 0 HB THR A 38 -1.367 7.569 -4.611 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.816 5.711 -6.009 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.211 7.646 -7.078 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.019 8.703 -6.284 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.492 7.141 -6.967 1.00 0.00 H new ATOM 596 N VAL A 39 -0.895 5.925 -2.576 1.00 0.00 N ATOM 597 CA VAL A 39 -1.212 5.039 -1.467 1.00 0.00 C ATOM 598 C VAL A 39 -2.432 4.168 -1.753 1.00 0.00 C ATOM 599 O VAL A 39 -2.426 2.970 -1.469 1.00 0.00 O ATOM 600 CB VAL A 39 -1.408 5.805 -0.151 1.00 0.00 C ATOM 601 CG1 VAL A 39 -2.847 6.229 0.051 1.00 0.00 C ATOM 602 CG2 VAL A 39 -0.947 4.936 0.994 1.00 0.00 C ATOM 0 H VAL A 39 -1.691 6.432 -2.963 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.348 4.384 -1.354 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.813 6.718 -0.191 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.939 6.767 0.994 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -3.153 6.879 -0.769 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.487 5.347 0.073 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.082 5.471 1.934 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.533 4.017 1.012 1.00 0.00 H new ATOM 0 HG23 VAL A 39 0.107 4.692 0.864 1.00 0.00 H new ATOM 612 N GLU A 40 -3.478 4.768 -2.310 1.00 0.00 N ATOM 613 CA GLU A 40 -4.699 4.030 -2.624 1.00 0.00 C ATOM 614 C GLU A 40 -4.379 2.747 -3.385 1.00 0.00 C ATOM 615 O GLU A 40 -5.079 1.744 -3.254 1.00 0.00 O ATOM 616 CB GLU A 40 -5.653 4.898 -3.437 1.00 0.00 C ATOM 617 CG GLU A 40 -6.636 5.682 -2.583 1.00 0.00 C ATOM 618 CD GLU A 40 -6.407 7.182 -2.655 1.00 0.00 C ATOM 619 OE1 GLU A 40 -5.271 7.593 -2.969 1.00 0.00 O ATOM 620 OE2 GLU A 40 -7.362 7.942 -2.395 1.00 0.00 O ATOM 0 H GLU A 40 -3.507 5.758 -2.553 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.182 3.761 -1.684 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.072 5.595 -4.041 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.209 4.264 -4.128 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.652 5.458 -2.907 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.552 5.355 -1.547 1.00 0.00 H new ATOM 627 N GLY A 41 -3.310 2.787 -4.170 1.00 0.00 N ATOM 628 CA GLY A 41 -2.908 1.619 -4.927 1.00 0.00 C ATOM 629 C GLY A 41 -1.998 0.711 -4.126 1.00 0.00 C ATOM 630 O GLY A 41 -1.986 -0.502 -4.326 1.00 0.00 O ATOM 0 H GLY A 41 -2.715 3.606 -4.295 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.794 1.064 -5.236 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -2.397 1.934 -5.836 1.00 0.00 H new ATOM 634 N VAL A 42 -1.235 1.302 -3.214 1.00 0.00 N ATOM 635 CA VAL A 42 -0.317 0.544 -2.375 1.00 0.00 C ATOM 636 C VAL A 42 -1.047 -0.523 -1.565 1.00 0.00 C ATOM 637 O VAL A 42 -0.644 -1.686 -1.542 1.00 0.00 O ATOM 638 CB VAL A 42 0.445 1.456 -1.401 1.00 0.00 C ATOM 639 CG1 VAL A 42 1.437 0.636 -0.606 1.00 0.00 C ATOM 640 CG2 VAL A 42 1.153 2.578 -2.143 1.00 0.00 C ATOM 0 H VAL A 42 -1.235 2.307 -3.037 1.00 0.00 H new ATOM 0 HA VAL A 42 0.389 0.066 -3.054 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.272 1.911 -0.718 1.00 0.00 H new ATOM 0 HG11 VAL A 42 1.976 1.285 0.084 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.906 -0.131 -0.042 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.145 0.162 -1.286 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.684 3.208 -1.429 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.864 2.154 -2.852 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.419 3.178 -2.681 1.00 0.00 H new ATOM 650 N GLU A 43 -2.113 -0.117 -0.892 1.00 0.00 N ATOM 651 CA GLU A 43 -2.894 -1.039 -0.070 1.00 0.00 C ATOM 652 C GLU A 43 -3.625 -2.052 -0.941 1.00 0.00 C ATOM 653 O GLU A 43 -3.534 -3.259 -0.720 1.00 0.00 O ATOM 654 CB GLU A 43 -3.899 -0.274 0.797 1.00 0.00 C ATOM 655 CG GLU A 43 -4.413 1.001 0.151 1.00 0.00 C ATOM 656 CD GLU A 43 -5.629 1.567 0.859 1.00 0.00 C ATOM 657 OE1 GLU A 43 -5.564 1.753 2.093 1.00 0.00 O ATOM 658 OE2 GLU A 43 -6.645 1.825 0.180 1.00 0.00 O ATOM 0 H GLU A 43 -2.459 0.842 -0.896 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.203 -1.573 0.583 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.744 -0.925 1.019 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.430 -0.025 1.749 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.619 1.748 0.148 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.665 0.800 -0.890 1.00 0.00 H new ATOM 665 N SER A 44 -4.342 -1.550 -1.938 1.00 0.00 N ATOM 666 CA SER A 44 -5.081 -2.407 -2.852 1.00 0.00 C ATOM 667 C SER A 44 -4.123 -3.287 -3.651 1.00 0.00 C ATOM 668 O SER A 44 -4.505 -4.344 -4.155 1.00 0.00 O ATOM 669 CB SER A 44 -5.935 -1.552 -3.792 1.00 0.00 C ATOM 670 OG SER A 44 -5.258 -1.290 -5.010 1.00 0.00 O ATOM 0 H SER A 44 -4.427 -0.552 -2.133 1.00 0.00 H new ATOM 0 HA SER A 44 -5.738 -3.056 -2.273 1.00 0.00 H new ATOM 0 HB2 SER A 44 -6.875 -2.064 -3.999 1.00 0.00 H new ATOM 0 HB3 SER A 44 -6.186 -0.611 -3.303 1.00 0.00 H new ATOM 0 HG SER A 44 -5.828 -0.744 -5.590 1.00 0.00 H new ATOM 676 N LEU A 45 -2.875 -2.841 -3.759 1.00 0.00 N ATOM 677 CA LEU A 45 -1.853 -3.579 -4.494 1.00 0.00 C ATOM 678 C LEU A 45 -1.665 -4.978 -3.913 1.00 0.00 C ATOM 679 O LEU A 45 -1.857 -5.974 -4.607 1.00 0.00 O ATOM 680 CB LEU A 45 -0.524 -2.812 -4.456 1.00 0.00 C ATOM 681 CG LEU A 45 -0.167 -1.998 -5.714 1.00 0.00 C ATOM 682 CD1 LEU A 45 1.006 -2.624 -6.448 1.00 0.00 C ATOM 683 CD2 LEU A 45 -1.359 -1.811 -6.648 1.00 0.00 C ATOM 0 H LEU A 45 -2.546 -1.969 -3.345 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.181 -3.680 -5.528 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.546 -2.132 -3.604 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.278 -3.527 -4.273 1.00 0.00 H new ATOM 0 HG LEU A 45 0.125 -1.004 -5.375 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.240 -2.032 -7.333 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.874 -2.651 -5.790 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.747 -3.639 -6.749 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.052 -1.231 -7.518 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.724 -2.786 -6.972 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.154 -1.283 -6.122 1.00 0.00 H new ATOM 694 N LYS A 46 -1.293 -5.048 -2.638 1.00 0.00 N ATOM 695 CA LYS A 46 -1.084 -6.332 -1.978 1.00 0.00 C ATOM 696 C LYS A 46 -2.413 -7.065 -1.792 1.00 0.00 C ATOM 697 O LYS A 46 -2.522 -8.257 -2.068 1.00 0.00 O ATOM 698 CB LYS A 46 -0.357 -6.128 -0.633 1.00 0.00 C ATOM 699 CG LYS A 46 -0.883 -6.971 0.525 1.00 0.00 C ATOM 700 CD LYS A 46 -2.087 -6.316 1.191 1.00 0.00 C ATOM 701 CE LYS A 46 -2.432 -6.983 2.510 1.00 0.00 C ATOM 702 NZ LYS A 46 -3.210 -6.077 3.402 1.00 0.00 N ATOM 0 H LYS A 46 -1.131 -4.235 -2.044 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.452 -6.955 -2.610 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.701 -6.351 -0.773 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.427 -5.076 -0.357 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.161 -7.960 0.160 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.092 -7.114 1.261 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.879 -5.260 1.361 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.946 -6.368 0.522 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.008 -7.888 2.320 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -1.515 -7.289 3.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -2.670 -5.900 4.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.385 -5.176 2.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -4.118 -6.523 3.643 1.00 0.00 H new ATOM 716 N ASN A 47 -3.425 -6.356 -1.326 1.00 0.00 N ATOM 717 CA ASN A 47 -4.729 -6.975 -1.115 1.00 0.00 C ATOM 718 C ASN A 47 -5.256 -7.564 -2.418 1.00 0.00 C ATOM 719 O ASN A 47 -6.023 -8.527 -2.410 1.00 0.00 O ATOM 720 CB ASN A 47 -5.724 -5.959 -0.548 1.00 0.00 C ATOM 721 CG ASN A 47 -6.586 -6.545 0.552 1.00 0.00 C ATOM 722 OD1 ASN A 47 -7.552 -7.261 0.285 1.00 0.00 O ATOM 723 ND2 ASN A 47 -6.240 -6.244 1.798 1.00 0.00 N ATOM 0 H ASN A 47 -3.376 -5.365 -1.088 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.612 -7.782 -0.391 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -5.179 -5.099 -0.159 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -6.364 -5.594 -1.351 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -6.782 -6.610 2.580 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -5.432 -5.647 1.973 1.00 0.00 H new ATOM 730 N GLU A 48 -4.820 -6.993 -3.536 1.00 0.00 N ATOM 731 CA GLU A 48 -5.231 -7.479 -4.846 1.00 0.00 C ATOM 732 C GLU A 48 -4.404 -8.698 -5.224 1.00 0.00 C ATOM 733 O GLU A 48 -4.919 -9.665 -5.787 1.00 0.00 O ATOM 734 CB GLU A 48 -5.074 -6.382 -5.901 1.00 0.00 C ATOM 735 CG GLU A 48 -5.466 -6.823 -7.302 1.00 0.00 C ATOM 736 CD GLU A 48 -5.926 -5.669 -8.170 1.00 0.00 C ATOM 737 OE1 GLU A 48 -5.193 -4.660 -8.254 1.00 0.00 O ATOM 738 OE2 GLU A 48 -7.018 -5.774 -8.766 1.00 0.00 O ATOM 0 H GLU A 48 -4.184 -6.196 -3.560 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.283 -7.761 -4.802 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -5.684 -5.525 -5.615 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -4.037 -6.046 -5.912 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.615 -7.312 -7.776 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -6.263 -7.563 -7.236 1.00 0.00 H new ATOM 745 N ILE A 49 -3.119 -8.655 -4.882 1.00 0.00 N ATOM 746 CA ILE A 49 -2.224 -9.773 -5.158 1.00 0.00 C ATOM 747 C ILE A 49 -2.705 -11.001 -4.404 1.00 0.00 C ATOM 748 O ILE A 49 -2.562 -12.135 -4.862 1.00 0.00 O ATOM 749 CB ILE A 49 -0.757 -9.462 -4.753 1.00 0.00 C ATOM 750 CG1 ILE A 49 -0.562 -9.552 -3.228 1.00 0.00 C ATOM 751 CG2 ILE A 49 -0.343 -8.091 -5.268 1.00 0.00 C ATOM 752 CD1 ILE A 49 0.866 -9.764 -2.809 1.00 0.00 C ATOM 0 H ILE A 49 -2.677 -7.863 -4.416 1.00 0.00 H new ATOM 0 HA ILE A 49 -2.240 -9.953 -6.233 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.117 -10.215 -5.212 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -0.933 -8.635 -2.769 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.169 -10.370 -2.841 1.00 0.00 H new ATOM 0 HG21 ILE A 49 0.687 -7.888 -4.976 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.422 -8.071 -6.355 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -0.997 -7.330 -4.843 1.00 0.00 H new ATOM 0 HD11 ILE A 49 0.922 -9.817 -1.722 1.00 0.00 H new ATOM 0 HD12 ILE A 49 1.236 -10.695 -3.237 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.476 -8.934 -3.164 1.00 0.00 H new ATOM 764 N LEU A 50 -3.279 -10.747 -3.234 1.00 0.00 N ATOM 765 CA LEU A 50 -3.795 -11.799 -2.382 1.00 0.00 C ATOM 766 C LEU A 50 -5.067 -12.385 -2.975 1.00 0.00 C ATOM 767 O LEU A 50 -5.329 -13.581 -2.847 1.00 0.00 O ATOM 768 CB LEU A 50 -4.053 -11.238 -0.985 1.00 0.00 C ATOM 769 CG LEU A 50 -2.787 -10.918 -0.189 1.00 0.00 C ATOM 770 CD1 LEU A 50 -2.955 -9.623 0.585 1.00 0.00 C ATOM 771 CD2 LEU A 50 -2.436 -12.066 0.745 1.00 0.00 C ATOM 0 H LEU A 50 -3.397 -9.808 -2.855 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.060 -12.601 -2.310 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -4.650 -10.330 -1.076 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.649 -11.957 -0.423 1.00 0.00 H new ATOM 0 HG LEU A 50 -1.963 -10.789 -0.891 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.044 -9.413 1.145 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -3.150 -8.806 -0.110 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.792 -9.719 1.277 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.532 -11.819 1.302 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -3.258 -12.233 1.442 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -2.266 -12.971 0.161 1.00 0.00 H new ATOM 783 N LYS A 51 -5.845 -11.541 -3.650 1.00 0.00 N ATOM 784 CA LYS A 51 -7.074 -11.993 -4.286 1.00 0.00 C ATOM 785 C LYS A 51 -6.759 -13.091 -5.298 1.00 0.00 C ATOM 786 O LYS A 51 -7.602 -13.934 -5.604 1.00 0.00 O ATOM 787 CB LYS A 51 -7.779 -10.825 -4.978 1.00 0.00 C ATOM 788 CG LYS A 51 -9.084 -11.214 -5.653 1.00 0.00 C ATOM 789 CD LYS A 51 -9.315 -10.413 -6.925 1.00 0.00 C ATOM 790 CE LYS A 51 -10.316 -9.291 -6.703 1.00 0.00 C ATOM 791 NZ LYS A 51 -11.062 -8.963 -7.946 1.00 0.00 N ATOM 0 H LYS A 51 -5.646 -10.548 -3.768 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.739 -12.393 -3.521 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.978 -10.045 -4.243 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.108 -10.397 -5.723 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.069 -12.278 -5.890 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.913 -11.052 -4.964 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.369 -9.995 -7.270 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -9.677 -11.075 -7.712 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.020 -9.581 -5.923 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.794 -8.403 -6.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -11.735 -8.193 -7.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -10.393 -8.662 -8.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -11.581 -9.803 -8.271 1.00 0.00 H new ATOM 805 N ALA A 52 -5.528 -13.073 -5.805 1.00 0.00 N ATOM 806 CA ALA A 52 -5.080 -14.062 -6.775 1.00 0.00 C ATOM 807 C ALA A 52 -3.612 -14.414 -6.554 1.00 0.00 C ATOM 808 O ALA A 52 -2.745 -14.031 -7.341 1.00 0.00 O ATOM 809 CB ALA A 52 -5.296 -13.548 -8.190 1.00 0.00 C ATOM 0 H ALA A 52 -4.822 -12.380 -5.557 1.00 0.00 H new ATOM 0 HA ALA A 52 -5.670 -14.968 -6.638 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -4.957 -14.297 -8.905 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -6.356 -13.350 -8.347 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -4.730 -12.628 -8.333 1.00 0.00 H new